[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / SinglePeptideFragments_EditconfTest_ProducesMatchingOutputStructureFile_3.xml
| blob | d6f7a6608793c753e30414c4dafc114a0c6ce442 |
1 <?xml version="1.0"?>
2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
3 <ReferenceData>
4 <String Name="Output file type">pdb</String>
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8 TITLE Protein (first fragment of regressiontests/complex/aminoacids.gro)
9 REMARK THIS IS A SIMULATION BOX
10 CRYST1 80.562 56.371 74.450 90.00 90.00 90.00 P 1 1
11 MODEL 1
12 ATOM 1 N ALA 2 43.810 17.900 -0.540 1.00 0.00
13 ATOM 2 H1 ALA 2 44.800 17.780 -0.620 1.00 0.00
14 ATOM 3 H2 ALA 2 43.380 17.000 -0.440 1.00 0.00
15 ATOM 4 H3 ALA 2 43.460 18.350 -1.360 1.00 0.00
16 ATOM 5 CA ALA 2 43.500 18.750 0.670 1.00 0.00
17 ATOM 6 HA ALA 2 43.730 18.140 1.430 1.00 0.00
18 ATOM 7 CB ALA 2 44.390 20.060 0.730 1.00 0.00
19 ATOM 8 HB1 ALA 2 44.150 20.590 1.540 1.00 0.00
20 ATOM 9 HB2 ALA 2 45.360 19.800 0.770 1.00 0.00
21 ATOM 10 HB3 ALA 2 44.230 20.610 -0.090 1.00 0.00
22 ATOM 11 C ALA 2 42.030 19.010 0.920 1.00 0.00
23 ATOM 12 O ALA 2 41.550 18.760 2.010 1.00 0.00
24 ATOM 13 N CYS 3 41.410 19.640 -0.130 1.00 0.00
25 ATOM 14 H CYS 3 41.930 19.880 -0.950 1.00 0.00
26 ATOM 15 CA CYS 3 40.000 19.960 -0.040 1.00 0.00
27 ATOM 16 HA CYS 3 39.730 19.550 0.830 1.00 0.00
28 ATOM 17 CB CYS 3 39.690 21.510 -0.040 1.00 0.00
29 ATOM 18 HB1 CYS 3 40.090 21.900 -0.870 1.00 0.00
30 ATOM 19 HB2 CYS 3 38.700 21.620 -0.070 1.00 0.00
31 ATOM 20 SG CYS 3 40.430 22.190 1.470 1.00 0.00
32 ATOM 21 HG CYS 3 40.260 23.170 1.510 1.00 0.00
33 ATOM 22 C CYS 3 39.300 19.330 -1.220 1.00 0.00
34 ATOM 23 O CYS 3 38.170 19.680 -1.550 1.00 0.00
35 ATOM 24 N ASP 4 40.000 18.460 -1.980 1.00 0.00
36 ATOM 25 H ASP 4 40.970 18.370 -1.750 1.00 0.00
37 ATOM 26 CA ASP 4 39.530 17.640 -3.090 1.00 0.00
38 ATOM 27 HA ASP 4 39.110 18.220 -3.790 1.00 0.00
39 ATOM 28 CB ASP 4 40.780 16.940 -3.740 1.00 0.00
40 ATOM 29 HB1 ASP 4 40.500 16.360 -4.510 1.00 0.00
41 ATOM 30 HB2 ASP 4 41.440 17.620 -4.060 1.00 0.00
42 ATOM 31 CG ASP 4 41.430 16.080 -2.680 1.00 0.00
43 ATOM 32 OD1 ASP 4 41.220 14.850 -2.810 1.00 0.00
44 ATOM 33 OD2 ASP 4 41.940 16.580 -1.630 1.00 0.00
45 ATOM 34 C ASP 4 38.410 16.690 -2.560 1.00 0.00
46 ATOM 35 O ASP 4 37.470 17.010 -1.820 1.00 0.00
47 ATOM 36 N GLU 5 38.410 15.420 -3.060 1.00 0.00
48 ATOM 37 H GLU 5 39.180 15.140 -3.640 1.00 0.00
49 ATOM 38 CA GLU 5 37.370 14.450 -2.810 1.00 0.00
50 ATOM 39 HA GLU 5 36.600 14.980 -2.460 1.00 0.00
51 ATOM 40 CB GLU 5 37.060 13.710 -4.170 1.00 0.00
52 ATOM 41 HB1 GLU 5 37.850 13.140 -4.380 1.00 0.00
53 ATOM 42 HB2 GLU 5 36.260 13.130 -4.010 1.00 0.00
54 ATOM 43 CG GLU 5 36.760 14.640 -5.450 1.00 0.00
55 ATOM 44 HG1 GLU 5 37.620 15.010 -5.810 1.00 0.00
56 ATOM 45 HG2 GLU 5 36.300 14.110 -6.160 1.00 0.00
57 ATOM 46 CD GLU 5 35.850 15.820 -5.090 1.00 0.00
58 ATOM 47 OE1 GLU 5 36.340 16.960 -5.300 1.00 0.00
59 ATOM 48 OE2 GLU 5 34.760 15.650 -4.510 1.00 0.00
60 ATOM 49 C GLU 5 37.850 13.390 -1.750 1.00 0.00
61 ATOM 50 O GLU 5 37.080 12.730 -1.050 1.00 0.00
62 ATOM 51 N PHE 6 39.210 13.200 -1.720 1.00 0.00
63 ATOM 52 H PHE 6 39.780 13.740 -2.340 1.00 0.00
64 ATOM 53 CA PHE 6 39.850 12.240 -0.820 1.00 0.00
65 ATOM 54 HA PHE 6 39.290 11.430 -0.660 1.00 0.00
66 ATOM 55 CB PHE 6 41.200 11.880 -1.450 1.00 0.00
67 ATOM 56 HB1 PHE 6 41.720 12.710 -1.650 1.00 0.00
68 ATOM 57 HB2 PHE 6 41.730 11.290 -0.830 1.00 0.00
69 ATOM 58 CG PHE 6 40.950 11.150 -2.720 1.00 0.00
70 ATOM 59 CD1 PHE 6 41.220 11.690 -3.990 1.00 0.00
71 ATOM 60 HD1 PHE 6 41.710 12.560 -4.060 1.00 0.00
72 ATOM 61 CD2 PHE 6 40.300 9.860 -2.610 1.00 0.00
73 ATOM 62 HD2 PHE 6 40.210 9.400 -1.730 1.00 0.00
74 ATOM 63 CE1 PHE 6 40.820 11.050 -5.140 1.00 0.00
75 ATOM 64 HE1 PHE 6 41.030 11.450 -6.030 1.00 0.00
76 ATOM 65 CE2 PHE 6 39.800 9.270 -3.800 1.00 0.00
77 ATOM 66 HE2 PHE 6 39.230 8.450 -3.750 1.00 0.00
78 ATOM 67 CZ PHE 6 40.120 9.850 -5.070 1.00 0.00
79 ATOM 68 HZ PHE 6 39.840 9.390 -5.910 1.00 0.00
80 ATOM 69 C PHE 6 40.060 12.970 0.450 1.00 0.00
81 ATOM 70 O PHE 6 39.660 12.600 1.560 1.00 0.00
82 ATOM 71 N GLY 7 40.630 14.150 0.280 1.00 0.00
83 ATOM 72 H GLY 7 41.140 14.330 -0.560 1.00 0.00
84 ATOM 73 CA GLY 7 40.520 15.220 1.320 1.00 0.00
85 ATOM 74 HA1 GLY 7 40.610 14.800 2.220 1.00 0.00
86 ATOM 75 HA2 GLY 7 41.260 15.870 1.180 1.00 0.00
87 ATOM 76 C GLY 7 39.210 15.960 1.270 1.00 0.00
88 ATOM 77 O GLY 7 39.210 17.160 1.530 1.00 0.00
89 ATOM 78 N HIS 8 38.020 15.360 1.090 1.00 0.00
90 ATOM 79 H HIS 8 38.070 14.370 0.940 1.00 0.00
91 ATOM 80 CA HIS 8 36.680 15.900 1.080 1.00 0.00
92 ATOM 81 HA HIS 8 36.660 16.370 0.200 1.00 0.00
93 ATOM 82 CB HIS 8 35.630 14.800 1.040 1.00 0.00
94 ATOM 83 HB1 HIS 8 36.090 13.920 0.930 1.00 0.00
95 ATOM 84 HB2 HIS 8 35.120 14.800 1.900 1.00 0.00
96 ATOM 85 CG HIS 8 34.660 14.980 -0.090 1.00 0.00
97 ATOM 86 ND1 HIS 8 33.970 16.190 -0.150 1.00 0.00
98 ATOM 87 CD2 HIS 8 34.430 14.260 -1.250 1.00 0.00
99 ATOM 88 HD2 HIS 8 34.840 13.390 -1.510 1.00 0.00
100 ATOM 89 CE1 HIS 8 33.300 16.120 -1.270 1.00 0.00
101 ATOM 90 HE1 HIS 8 32.680 16.840 -1.590 1.00 0.00
102 ATOM 91 NE2 HIS 8 33.540 14.970 -1.960 1.00 0.00
103 ATOM 92 HE2 HIS 8 33.130 14.700 -2.830 1.00 0.00
104 ATOM 93 C HIS 8 36.420 16.960 2.210 1.00 0.00
105 ATOM 94 O HIS 8 36.520 16.770 3.470 1.00 0.00
106 ATOM 95 N ILE 9 35.970 18.180 1.750 1.00 0.00
107 ATOM 96 H ILE 9 36.040 18.360 0.770 1.00 0.00
108 ATOM 97 CA ILE 9 35.420 19.200 2.560 1.00 0.00
109 ATOM 98 HA ILE 9 35.480 18.680 3.410 1.00 0.00
110 ATOM 99 CB ILE 9 36.190 20.570 2.570 1.00 0.00
111 ATOM 100 HB ILE 9 35.790 21.230 3.200 1.00 0.00
112 ATOM 101 CG1 ILE 9 36.100 21.260 1.150 1.00 0.00
113 ATOM 102 1HG1 ILE 9 36.830 20.910 0.570 1.00 0.00
114 ATOM 103 2HG1 ILE 9 35.220 21.050 0.740 1.00 0.00
115 ATOM 104 CG2 ILE 9 37.660 20.240 3.030 1.00 0.00
116 ATOM 105 1HG2 ILE 9 38.200 21.080 3.050 1.00 0.00
117 ATOM 106 2HG2 ILE 9 37.640 19.830 3.940 1.00 0.00
118 ATOM 107 3HG2 ILE 9 38.070 19.600 2.380 1.00 0.00
119 ATOM 108 CD ILE 9 36.230 22.760 1.170 1.00 0.00
120 ATOM 109 HD1 ILE 9 36.160 23.110 0.240 1.00 0.00
121 ATOM 110 HD2 ILE 9 35.500 23.150 1.730 1.00 0.00
122 ATOM 111 HD3 ILE 9 37.120 23.010 1.560 1.00 0.00
123 ATOM 112 C ILE 9 34.030 19.430 2.420 1.00 0.00
124 ATOM 113 O ILE 9 33.420 20.120 3.260 1.00 0.00
125 ATOM 114 N LYS 10 33.430 18.940 1.320 1.00 0.00
126 ATOM 115 H LYS 10 33.960 18.370 0.690 1.00 0.00
127 ATOM 116 CA LYS 10 32.060 19.210 1.040 1.00 0.00
128 ATOM 117 HA LYS 10 31.930 20.030 1.600 1.00 0.00
129 ATOM 118 CB LYS 10 31.820 19.510 -0.460 1.00 0.00
130 ATOM 119 HB1 LYS 10 31.840 18.640 -0.950 1.00 0.00
131 ATOM 120 HB2 LYS 10 30.910 19.910 -0.540 1.00 0.00
132 ATOM 121 CG LYS 10 32.790 20.450 -1.180 1.00 0.00
133 ATOM 122 HG1 LYS 10 32.300 20.810 -1.980 1.00 0.00
134 ATOM 123 HG2 LYS 10 32.990 21.200 -0.540 1.00 0.00
135 ATOM 124 CD LYS 10 34.150 19.870 -1.680 1.00 0.00
136 ATOM 125 HD1 LYS 10 34.740 20.650 -1.890 1.00 0.00
137 ATOM 126 HD2 LYS 10 34.540 19.350 -0.920 1.00 0.00
138 ATOM 127 CE LYS 10 34.140 18.930 -2.940 1.00 0.00
139 ATOM 128 HE1 LYS 10 33.450 18.220 -2.820 1.00 0.00
140 ATOM 129 HE2 LYS 10 33.930 19.470 -3.760 1.00 0.00
141 ATOM 130 NZ LYS 10 35.440 18.240 -3.190 1.00 0.00
142 ATOM 131 HZ1 LYS 10 35.360 17.660 -4.000 1.00 0.00
143 ATOM 132 HZ2 LYS 10 36.160 18.920 -3.330 1.00 0.00
144 ATOM 133 HZ3 LYS 10 35.670 17.670 -2.400 1.00 0.00
145 ATOM 134 C LYS 10 31.100 18.090 1.510 1.00 0.00
146 ATOM 135 O LYS 10 29.890 18.210 1.720 1.00 0.00
147 ATOM 136 N LEU 11 31.720 16.910 1.760 1.00 0.00
148 ATOM 137 H LEU 11 32.500 16.650 1.190 1.00 0.00
149 ATOM 138 CA LEU 11 31.300 15.990 2.830 1.00 0.00
150 ATOM 139 HA LEU 11 30.480 16.290 3.320 1.00 0.00
151 ATOM 140 CB LEU 11 30.930 14.620 2.250 1.00 0.00
152 ATOM 141 HB1 LEU 11 31.770 14.270 1.830 1.00 0.00
153 ATOM 142 HB2 LEU 11 30.690 14.050 3.030 1.00 0.00
154 ATOM 143 CG LEU 11 29.790 14.450 1.200 1.00 0.00
155 ATOM 144 HG LEU 11 29.960 15.030 0.410 1.00 0.00
156 ATOM 145 CD1 LEU 11 29.680 12.940 0.840 1.00 0.00
157 ATOM 146 1HD1 LEU 11 28.950 12.810 0.170 1.00 0.00
158 ATOM 147 2HD1 LEU 11 30.550 12.620 0.460 1.00 0.00
159 ATOM 148 3HD1 LEU 11 29.470 12.420 1.670 1.00 0.00
160 ATOM 149 CD2 LEU 11 28.470 14.820 1.830 1.00 0.00
161 ATOM 150 1HD2 LEU 11 27.740 14.710 1.160 1.00 0.00
162 ATOM 151 2HD2 LEU 11 28.290 14.220 2.610 1.00 0.00
163 ATOM 152 3HD2 LEU 11 28.500 15.770 2.140 1.00 0.00
164 ATOM 153 C LEU 11 32.460 16.000 3.760 1.00 0.00
165 ATOM 154 O LEU 11 33.540 15.530 3.410 1.00 0.00
166 ATOM 155 N MET 12 32.300 16.580 4.990 1.00 0.00
167 ATOM 156 H MET 12 31.390 16.770 5.370 1.00 0.00
168 ATOM 157 CA MET 12 33.540 16.910 5.730 1.00 0.00
169 ATOM 158 HA MET 12 34.140 17.290 5.020 1.00 0.00
170 ATOM 159 CB MET 12 33.300 18.000 6.820 1.00 0.00
171 ATOM 160 HB1 MET 12 32.970 18.820 6.350 1.00 0.00
172 ATOM 161 HB2 MET 12 32.590 17.650 7.430 1.00 0.00
173 ATOM 162 CG MET 12 34.490 18.440 7.720 1.00 0.00
174 ATOM 163 HG1 MET 12 34.120 19.210 8.250 1.00 0.00
175 ATOM 164 HG2 MET 12 34.630 17.660 8.330 1.00 0.00
176 ATOM 165 SD MET 12 36.040 18.900 6.780 1.00 0.00
177 ATOM 166 CE MET 12 35.550 20.580 6.160 1.00 0.00
178 ATOM 167 HE1 MET 12 36.300 20.970 5.620 1.00 0.00
179 ATOM 168 HE2 MET 12 34.740 20.500 5.590 1.00 0.00
180 ATOM 169 HE3 MET 12 35.350 21.180 6.940 1.00 0.00
181 ATOM 170 C MET 12 34.310 15.700 6.220 1.00 0.00
182 ATOM 171 O MET 12 33.910 14.940 7.130 1.00 0.00
183 ATOM 172 N ASN 13 35.480 15.440 5.680 1.00 0.00
184 ATOM 173 H ASN 13 35.760 16.010 4.910 1.00 0.00
185 ATOM 174 CA ASN 13 36.400 14.400 6.100 1.00 0.00
186 ATOM 175 HA ASN 13 35.960 13.740 6.710 1.00 0.00
187 ATOM 176 CB ASN 13 36.920 13.690 4.800 1.00 0.00
188 ATOM 177 HB1 ASN 13 36.130 13.360 4.290 1.00 0.00
189 ATOM 178 HB2 ASN 13 37.410 14.370 4.250 1.00 0.00
190 ATOM 179 CG ASN 13 37.870 12.490 4.990 1.00 0.00
191 ATOM 180 OD1 ASN 13 38.400 12.240 6.060 1.00 0.00
192 ATOM 181 ND2 ASN 13 38.300 11.790 3.910 1.00 0.00
193 ATOM 182 1HD2 ASN 13 38.000 12.050 2.990 1.00 0.00
194 ATOM 183 2HD2 ASN 13 38.920 11.010 4.030 1.00 0.00
195 ATOM 184 C ASN 13 37.490 15.100 6.860 1.00 0.00
196 ATOM 185 O ASN 13 38.120 16.010 6.270 1.00 0.00
197 ATOM 186 N PRO 14 37.890 14.820 8.060 1.00 0.00
198 ATOM 187 CA PRO 14 38.930 15.540 8.830 1.00 0.00
199 ATOM 188 HA PRO 14 38.760 16.520 8.760 1.00 0.00
200 ATOM 189 CB PRO 14 38.800 14.900 10.190 1.00 0.00
201 ATOM 190 HB1 PRO 14 39.710 14.800 10.600 1.00 0.00
202 ATOM 191 HB2 PRO 14 38.230 15.480 10.780 1.00 0.00
203 ATOM 192 CG PRO 14 38.160 13.550 10.060 1.00 0.00
204 ATOM 193 HG1 PRO 14 38.840 12.840 9.870 1.00 0.00
205 ATOM 194 HG2 PRO 14 37.640 13.310 10.880 1.00 0.00
206 ATOM 195 CD PRO 14 37.250 13.780 8.880 1.00 0.00
207 ATOM 196 HD1 PRO 14 37.150 12.940 8.340 1.00 0.00
208 ATOM 197 HD2 PRO 14 36.350 14.090 9.180 1.00 0.00
209 ATOM 198 C PRO 14 40.360 15.430 8.340 1.00 0.00
210 ATOM 199 O PRO 14 41.070 16.410 8.590 1.00 0.00
211 ATOM 200 N GLN 15 40.800 14.420 7.660 1.00 0.00
212 ATOM 201 H GLN 15 40.190 13.640 7.520 1.00 0.00
213 ATOM 202 CA GLN 15 42.200 14.360 7.070 1.00 0.00
214 ATOM 203 HA GLN 15 42.800 14.690 7.800 1.00 0.00
215 ATOM 204 CB GLN 15 42.600 12.940 6.730 1.00 0.00
216 ATOM 205 HB1 GLN 15 43.590 12.910 6.630 1.00 0.00
217 ATOM 206 HB2 GLN 15 42.320 12.350 7.490 1.00 0.00
218 ATOM 207 CG GLN 15 42.010 12.380 5.480 1.00 0.00
219 ATOM 208 HG1 GLN 15 41.880 11.400 5.590 1.00 0.00
220 ATOM 209 HG2 GLN 15 41.130 12.820 5.310 1.00 0.00
221 ATOM 210 CD GLN 15 42.940 12.640 4.310 1.00 0.00
222 ATOM 211 OE1 GLN 15 44.150 12.890 4.440 1.00 0.00
223 ATOM 212 NE2 GLN 15 42.340 12.800 3.080 1.00 0.00
224 ATOM 213 1HE2 GLN 15 41.350 12.740 3.000 1.00 0.00
225 ATOM 214 2HE2 GLN 15 42.900 12.970 2.270 1.00 0.00
226 ATOM 215 C GLN 15 42.420 15.300 5.880 1.00 0.00
227 ATOM 216 O GLN 15 41.590 15.410 4.980 1.00 0.00
228 ATOM 217 N ARG 16 43.500 16.140 5.860 1.00 0.00
229 ATOM 218 H ARG 16 44.160 16.030 6.610 1.00 0.00
230 ATOM 219 CA ARG 16 43.810 17.200 4.850 1.00 0.00
231 ATOM 220 HA ARG 16 42.990 17.280 4.280 1.00 0.00
232 ATOM 221 CB ARG 16 44.220 18.540 5.670 1.00 0.00
233 ATOM 222 HB1 ARG 16 44.980 18.330 6.280 1.00 0.00
234 ATOM 223 HB2 ARG 16 44.500 19.250 5.020 1.00 0.00
235 ATOM 224 CG ARG 16 43.030 19.120 6.540 1.00 0.00
236 ATOM 225 HG1 ARG 16 42.600 18.340 7.000 1.00 0.00
237 ATOM 226 HG2 ARG 16 43.440 19.730 7.220 1.00 0.00
238 ATOM 227 CD ARG 16 41.870 19.930 5.830 1.00 0.00
239 ATOM 228 HD1 ARG 16 41.210 20.260 6.500 1.00 0.00
240 ATOM 229 HD2 ARG 16 42.240 20.710 5.330 1.00 0.00
241 ATOM 230 NE ARG 16 41.150 19.050 4.860 1.00 0.00
242 ATOM 231 HE ARG 16 41.480 19.000 3.920 1.00 0.00
243 ATOM 232 CZ ARG 16 40.090 18.340 5.200 1.00 0.00
244 ATOM 233 NH1 ARG 16 39.790 18.070 6.490 1.00 0.00
245 ATOM 234 1HH1 ARG 16 40.380 18.410 7.220 1.00 0.00
246 ATOM 235 2HH1 ARG 16 38.980 17.530 6.710 1.00 0.00
247 ATOM 236 NH2 ARG 16 39.300 17.710 4.260 1.00 0.00
248 ATOM 237 1HH2 ARG 16 39.520 17.780 3.290 1.00 0.00
249 ATOM 238 2HH2 ARG 16 38.500 17.180 4.550 1.00 0.00
250 ATOM 239 C ARG 16 44.990 16.800 3.910 1.00 0.00
251 ATOM 240 O ARG 16 45.630 17.680 3.340 1.00 0.00
252 ATOM 241 N SER 17 45.280 15.500 3.760 1.00 0.00
253 ATOM 242 H SER 17 44.730 14.770 4.170 1.00 0.00
254 ATOM 243 CA SER 17 46.450 15.240 2.970 1.00 0.00
255 ATOM 244 HA SER 17 47.040 15.880 3.470 1.00 0.00
256 ATOM 245 CB SER 17 46.870 13.710 2.990 1.00 0.00
257 ATOM 246 HB1 SER 17 46.210 13.150 2.500 1.00 0.00
258 ATOM 247 HB2 SER 17 47.780 13.580 2.590 1.00 0.00
259 ATOM 248 OG SER 17 46.920 13.220 4.340 1.00 0.00
260 ATOM 249 HG SER 17 47.190 12.260 4.330 1.00 0.00
261 ATOM 250 C SER 17 46.360 15.600 1.450 1.00 0.00
262 ATOM 251 O1 SER 17 45.380 15.680 0.780 1.00 0.00
263 ATOM 252 O2 SER 17 47.460 15.360 0.690 1.00 0.00
264 TER
265 ENDMDL
266 ]]></String>
267 </File>
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269 </ReferenceData>