USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 186 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 CYS SG : rot 71:sc= 0.131 USER MOD Set 1.2: A 10 GLN : amide:sc= -2.34 X(o=-6.3,f=-6) USER MOD Set 1.3: A 12 CYS SG : rot -53:sc= -1.21 USER MOD Set 1.4: A 16 ASN : amide:sc= -3.65 K(o=-6.3,f=-17!) USER MOD Set 1.5: A 20 THR OG1 : rot 105:sc= 0.605 USER MOD Set 1.6: A 23 CYS SG : rot 79:sc= 0.956 USER MOD Set 1.7: A 26 CYS SG : rot -132:sc= -0.737 USER MOD Set 2.1: A 6 MET CE :methyl -152:sc= -0.0291 (180deg=0) USER MOD Set 2.2: A 15 MET CE :methyl 180:sc=-0.000324 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.03 X(o=-1,f=-0.96) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.026 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.866 1.988 2.807 1.00 0.00 N ATOM 47 CA ALA A 5 -10.810 2.904 3.221 1.00 0.00 C ATOM 48 C ALA A 5 -9.467 2.497 2.630 1.00 0.00 C ATOM 49 O ALA A 5 -8.964 1.407 2.898 1.00 0.00 O ATOM 50 CB ALA A 5 -10.721 2.958 4.738 1.00 0.00 C ATOM 0 HA ALA A 5 -11.059 3.896 2.845 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.928 3.646 5.032 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.671 3.303 5.146 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.500 1.963 5.125 1.00 0.00 H new ATOM 56 N MET A 6 -8.887 3.382 1.828 1.00 0.00 N ATOM 57 CA MET A 6 -7.602 3.117 1.203 1.00 0.00 C ATOM 58 C MET A 6 -6.478 3.210 2.225 1.00 0.00 C ATOM 59 O MET A 6 -6.714 3.494 3.400 1.00 0.00 O ATOM 60 CB MET A 6 -7.352 4.115 0.073 1.00 0.00 C ATOM 61 CG MET A 6 -8.120 3.799 -1.200 1.00 0.00 C ATOM 62 SD MET A 6 -9.560 4.861 -1.427 1.00 0.00 S ATOM 63 CE MET A 6 -9.059 5.811 -2.860 1.00 0.00 C ATOM 0 H MET A 6 -9.289 4.290 1.596 1.00 0.00 H new ATOM 0 HA MET A 6 -7.622 2.107 0.795 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.626 5.113 0.414 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.286 4.137 -0.152 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.455 3.908 -2.057 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.442 2.758 -1.176 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.545 6.786 -2.838 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.977 5.944 -2.848 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.349 5.281 -3.767 1.00 0.00 H new ATOM 73 N TRP A 7 -5.253 2.982 1.770 1.00 0.00 N ATOM 74 CA TRP A 7 -4.093 3.054 2.650 1.00 0.00 C ATOM 75 C TRP A 7 -2.923 3.751 1.973 1.00 0.00 C ATOM 76 O TRP A 7 -2.876 3.876 0.749 1.00 0.00 O ATOM 77 CB TRP A 7 -3.668 1.662 3.130 1.00 0.00 C ATOM 78 CG TRP A 7 -3.390 0.673 2.032 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.307 -0.050 1.318 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.102 0.284 1.538 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.664 -0.864 0.410 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.312 -0.674 0.528 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.790 0.656 1.850 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.261 -1.265 -0.168 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.252 0.069 1.156 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.013 -0.883 0.158 1.00 0.00 C ATOM 0 H TRP A 7 -5.037 2.747 0.801 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.389 3.643 3.518 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.773 1.763 3.744 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.452 1.260 3.772 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.378 0.009 1.447 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.119 -1.502 -0.242 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.594 1.389 2.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.444 -1.999 -0.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.269 0.350 1.388 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.849 -1.324 -0.365 1.00 0.00 H new ATOM 97 N ALA A 8 -1.977 4.199 2.788 1.00 0.00 N ATOM 98 CA ALA A 8 -0.790 4.884 2.291 1.00 0.00 C ATOM 99 C ALA A 8 0.448 4.019 2.488 1.00 0.00 C ATOM 100 O ALA A 8 0.806 3.679 3.616 1.00 0.00 O ATOM 101 CB ALA A 8 -0.620 6.224 2.991 1.00 0.00 C ATOM 0 H ALA A 8 -2.009 4.100 3.803 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.917 5.064 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.270 6.724 2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.494 6.847 2.802 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.514 6.063 4.064 1.00 0.00 H new ATOM 107 N CYS A 9 1.090 3.654 1.386 1.00 0.00 N ATOM 108 CA CYS A 9 2.278 2.818 1.437 1.00 0.00 C ATOM 109 C CYS A 9 3.444 3.543 2.091 1.00 0.00 C ATOM 110 O CYS A 9 3.458 4.770 2.178 1.00 0.00 O ATOM 111 CB CYS A 9 2.669 2.371 0.032 1.00 0.00 C ATOM 112 SG CYS A 9 3.856 1.004 -0.003 1.00 0.00 S ATOM 0 H CYS A 9 0.806 3.925 0.445 1.00 0.00 H new ATOM 0 HA CYS A 9 2.041 1.944 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.770 2.071 -0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.093 3.220 -0.504 1.00 0.00 H new ATOM 0 HG CYS A 9 3.269 -0.090 0.383 1.00 0.00 H new ATOM 117 N GLN A 10 4.428 2.772 2.538 1.00 0.00 N ATOM 118 CA GLN A 10 5.607 3.336 3.173 1.00 0.00 C ATOM 119 C GLN A 10 6.864 2.977 2.384 1.00 0.00 C ATOM 120 O GLN A 10 7.934 2.777 2.960 1.00 0.00 O ATOM 121 CB GLN A 10 5.730 2.836 4.613 1.00 0.00 C ATOM 122 CG GLN A 10 5.539 1.335 4.754 1.00 0.00 C ATOM 123 CD GLN A 10 6.669 0.542 4.129 1.00 0.00 C ATOM 124 OE1 GLN A 10 7.736 0.384 4.724 1.00 0.00 O ATOM 125 NE2 GLN A 10 6.442 0.038 2.922 1.00 0.00 N ATOM 0 H GLN A 10 4.430 1.754 2.471 1.00 0.00 H new ATOM 0 HA GLN A 10 5.502 4.421 3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.712 3.107 5.000 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.992 3.347 5.231 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.463 1.080 5.811 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.597 1.047 4.288 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.543 0.193 2.465 1.00 0.00 H new ATOM 0 HE22 GLN A 10 7.166 -0.504 2.451 1.00 0.00 H new ATOM 134 N HIS A 11 6.728 2.906 1.063 1.00 0.00 N ATOM 135 CA HIS A 11 7.849 2.583 0.190 1.00 0.00 C ATOM 136 C HIS A 11 7.816 3.490 -1.029 1.00 0.00 C ATOM 137 O HIS A 11 8.743 4.262 -1.271 1.00 0.00 O ATOM 138 CB HIS A 11 7.789 1.116 -0.241 1.00 0.00 C ATOM 139 CG HIS A 11 9.129 0.533 -0.565 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.900 -0.132 0.359 1.00 0.00 N ATOM 141 CD2 HIS A 11 9.830 0.519 -1.723 1.00 0.00 C ATOM 142 CE1 HIS A 11 11.022 -0.531 -0.213 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.004 -0.149 -1.477 1.00 0.00 N ATOM 0 H HIS A 11 5.848 3.069 0.573 1.00 0.00 H new ATOM 0 HA HIS A 11 8.781 2.740 0.734 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.330 0.530 0.555 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.143 1.028 -1.114 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.523 0.952 -2.664 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.819 -1.077 0.271 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.742 -0.322 -2.159 1.00 0.00 H new ATOM 152 N CYS A 12 6.721 3.411 -1.774 1.00 0.00 N ATOM 153 CA CYS A 12 6.534 4.239 -2.942 1.00 0.00 C ATOM 154 C CYS A 12 5.952 5.581 -2.521 1.00 0.00 C ATOM 155 O CYS A 12 6.257 6.617 -3.109 1.00 0.00 O ATOM 156 CB CYS A 12 5.603 3.547 -3.930 1.00 0.00 C ATOM 157 SG CYS A 12 4.075 2.911 -3.209 1.00 0.00 S ATOM 0 H CYS A 12 5.948 2.774 -1.582 1.00 0.00 H new ATOM 0 HA CYS A 12 7.496 4.401 -3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.349 4.251 -4.723 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.140 2.721 -4.397 1.00 0.00 H new ATOM 0 HG CYS A 12 4.358 2.154 -2.191 1.00 0.00 H new ATOM 162 N THR A 13 5.119 5.535 -1.481 1.00 0.00 N ATOM 163 CA THR A 13 4.470 6.722 -0.917 1.00 0.00 C ATOM 164 C THR A 13 3.237 7.130 -1.720 1.00 0.00 C ATOM 165 O THR A 13 2.954 8.317 -1.891 1.00 0.00 O ATOM 166 CB THR A 13 5.468 7.889 -0.787 1.00 0.00 C ATOM 167 OG1 THR A 13 5.163 8.675 0.351 1.00 0.00 O ATOM 168 CG2 THR A 13 5.515 8.828 -1.981 1.00 0.00 C ATOM 0 H THR A 13 4.873 4.669 -1.002 1.00 0.00 H new ATOM 0 HA THR A 13 4.127 6.462 0.084 1.00 0.00 H new ATOM 0 HB THR A 13 6.441 7.403 -0.709 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.806 9.411 0.422 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.245 9.616 -1.796 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.802 8.269 -2.872 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.532 9.273 -2.133 1.00 0.00 H new ATOM 176 N PHE A 14 2.495 6.138 -2.189 1.00 0.00 N ATOM 177 CA PHE A 14 1.286 6.384 -2.954 1.00 0.00 C ATOM 178 C PHE A 14 0.084 5.777 -2.251 1.00 0.00 C ATOM 179 O PHE A 14 0.226 4.953 -1.348 1.00 0.00 O ATOM 180 CB PHE A 14 1.421 5.799 -4.358 1.00 0.00 C ATOM 181 CG PHE A 14 0.246 6.076 -5.250 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.087 7.376 -5.596 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.527 5.037 -5.743 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.167 7.634 -6.418 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.609 5.289 -6.565 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.929 6.589 -6.903 1.00 0.00 C ATOM 0 H PHE A 14 2.712 5.151 -2.051 1.00 0.00 H new ATOM 0 HA PHE A 14 1.139 7.461 -3.034 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.320 6.202 -4.823 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.558 4.721 -4.280 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.505 8.197 -5.219 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.281 4.018 -5.482 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.415 8.652 -6.681 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.204 4.470 -6.943 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.774 6.788 -7.546 1.00 0.00 H new ATOM 196 N MET A 15 -1.098 6.183 -2.679 1.00 0.00 N ATOM 197 CA MET A 15 -2.334 5.673 -2.102 1.00 0.00 C ATOM 198 C MET A 15 -2.721 4.376 -2.782 1.00 0.00 C ATOM 199 O MET A 15 -2.374 4.138 -3.938 1.00 0.00 O ATOM 200 CB MET A 15 -3.459 6.701 -2.233 1.00 0.00 C ATOM 201 CG MET A 15 -4.491 6.617 -1.121 1.00 0.00 C ATOM 202 SD MET A 15 -5.169 8.229 -0.680 1.00 0.00 S ATOM 203 CE MET A 15 -6.794 8.129 -1.424 1.00 0.00 C ATOM 0 H MET A 15 -1.231 6.866 -3.425 1.00 0.00 H new ATOM 0 HA MET A 15 -2.172 5.484 -1.041 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.027 7.702 -2.241 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.958 6.561 -3.192 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.302 5.959 -1.432 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.034 6.166 -0.240 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.337 9.055 -1.237 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.693 7.978 -2.499 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.342 7.293 -0.990 1.00 0.00 H new ATOM 213 N ASN A 16 -3.406 3.520 -2.044 1.00 0.00 N ATOM 214 CA ASN A 16 -3.795 2.229 -2.566 1.00 0.00 C ATOM 215 C ASN A 16 -5.211 1.848 -2.139 1.00 0.00 C ATOM 216 O ASN A 16 -5.702 2.299 -1.108 1.00 0.00 O ATOM 217 CB ASN A 16 -2.796 1.199 -2.063 1.00 0.00 C ATOM 218 CG ASN A 16 -2.529 0.103 -3.069 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.080 -0.989 -2.976 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.670 0.394 -4.037 1.00 0.00 N ATOM 0 H ASN A 16 -3.702 3.698 -1.084 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.794 2.267 -3.655 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.858 1.698 -1.819 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.171 0.756 -1.141 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.443 -0.305 -4.745 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.236 1.316 -4.074 1.00 0.00 H new ATOM 227 N GLN A 17 -5.860 1.010 -2.943 1.00 0.00 N ATOM 228 CA GLN A 17 -7.220 0.563 -2.654 1.00 0.00 C ATOM 229 C GLN A 17 -7.259 -0.296 -1.390 1.00 0.00 C ATOM 230 O GLN A 17 -6.235 -0.825 -0.957 1.00 0.00 O ATOM 231 CB GLN A 17 -7.805 -0.221 -3.830 1.00 0.00 C ATOM 232 CG GLN A 17 -7.182 0.100 -5.183 1.00 0.00 C ATOM 233 CD GLN A 17 -7.080 1.591 -5.442 1.00 0.00 C ATOM 234 OE1 GLN A 17 -6.043 2.086 -5.883 1.00 0.00 O ATOM 235 NE2 GLN A 17 -8.159 2.314 -5.169 1.00 0.00 N ATOM 0 H GLN A 17 -5.465 0.626 -3.802 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.827 1.454 -2.492 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.685 -1.287 -3.634 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.876 -0.025 -3.883 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.187 -0.342 -5.234 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.777 -0.362 -5.971 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.997 1.861 -4.805 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.150 3.322 -5.324 1.00 0.00 H new ATOM 244 N PRO A 18 -8.450 -0.443 -0.779 1.00 0.00 N ATOM 245 CA PRO A 18 -8.621 -1.237 0.445 1.00 0.00 C ATOM 246 C PRO A 18 -8.516 -2.742 0.200 1.00 0.00 C ATOM 247 O PRO A 18 -8.488 -3.529 1.146 1.00 0.00 O ATOM 248 CB PRO A 18 -10.035 -0.875 0.903 1.00 0.00 C ATOM 249 CG PRO A 18 -10.749 -0.491 -0.345 1.00 0.00 C ATOM 250 CD PRO A 18 -9.720 0.160 -1.227 1.00 0.00 C ATOM 0 HA PRO A 18 -7.843 -1.018 1.176 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.521 -1.719 1.394 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.021 -0.054 1.620 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.183 -1.365 -0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.569 0.194 -0.130 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.910 -0.041 -2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.715 1.243 -1.105 1.00 0.00 H new ATOM 258 N GLY A 19 -8.454 -3.136 -1.068 1.00 0.00 N ATOM 259 CA GLY A 19 -8.348 -4.546 -1.399 1.00 0.00 C ATOM 260 C GLY A 19 -6.980 -4.910 -1.938 1.00 0.00 C ATOM 261 O GLY A 19 -6.620 -6.085 -2.006 1.00 0.00 O ATOM 0 H GLY A 19 -8.475 -2.507 -1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.556 -5.142 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.107 -4.801 -2.139 1.00 0.00 H new ATOM 265 N THR A 20 -6.215 -3.894 -2.322 1.00 0.00 N ATOM 266 CA THR A 20 -4.878 -4.094 -2.859 1.00 0.00 C ATOM 267 C THR A 20 -3.830 -3.992 -1.762 1.00 0.00 C ATOM 268 O THR A 20 -2.959 -3.126 -1.809 1.00 0.00 O ATOM 269 CB THR A 20 -4.592 -3.055 -3.936 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.231 -1.829 -3.632 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.050 -3.477 -5.307 1.00 0.00 C ATOM 0 H THR A 20 -6.503 -2.917 -2.270 1.00 0.00 H new ATOM 0 HA THR A 20 -4.830 -5.093 -3.292 1.00 0.00 H new ATOM 0 HB THR A 20 -3.508 -2.945 -3.949 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.566 -1.183 -3.314 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.816 -2.692 -6.026 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.540 -4.396 -5.594 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.126 -3.649 -5.294 1.00 0.00 H new ATOM 279 N GLY A 21 -3.911 -4.881 -0.779 1.00 0.00 N ATOM 280 CA GLY A 21 -2.949 -4.863 0.307 1.00 0.00 C ATOM 281 C GLY A 21 -1.528 -4.731 -0.198 1.00 0.00 C ATOM 282 O GLY A 21 -0.675 -4.145 0.467 1.00 0.00 O ATOM 0 H GLY A 21 -4.621 -5.610 -0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.174 -4.034 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.043 -5.779 0.890 1.00 0.00 H new ATOM 286 N HIS A 22 -1.278 -5.261 -1.391 1.00 0.00 N ATOM 287 CA HIS A 22 0.045 -5.177 -1.985 1.00 0.00 C ATOM 288 C HIS A 22 0.318 -3.734 -2.406 1.00 0.00 C ATOM 289 O HIS A 22 0.461 -2.867 -1.554 1.00 0.00 O ATOM 290 CB HIS A 22 0.166 -6.141 -3.170 1.00 0.00 C ATOM 291 CG HIS A 22 0.310 -7.574 -2.764 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.626 -8.238 -1.998 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.289 -8.473 -3.021 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.229 -9.482 -1.801 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.930 -9.651 -2.412 1.00 0.00 N ATOM 0 H HIS A 22 -1.970 -5.749 -1.959 1.00 0.00 H new ATOM 0 HA HIS A 22 0.794 -5.473 -1.251 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.716 -6.038 -3.803 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.027 -5.855 -3.774 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.185 -8.297 -3.597 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.761 -10.233 -1.236 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.471 -10.516 -2.429 1.00 0.00 H new ATOM 304 N CYS A 23 0.375 -3.464 -3.708 1.00 0.00 N ATOM 305 CA CYS A 23 0.607 -2.108 -4.187 1.00 0.00 C ATOM 306 C CYS A 23 0.758 -2.070 -5.701 1.00 0.00 C ATOM 307 O CYS A 23 1.163 -3.051 -6.324 1.00 0.00 O ATOM 308 CB CYS A 23 1.844 -1.501 -3.531 1.00 0.00 C ATOM 309 SG CYS A 23 1.559 0.133 -2.813 1.00 0.00 S ATOM 0 H CYS A 23 0.264 -4.162 -4.444 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.266 -1.517 -3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.197 -2.174 -2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.639 -1.428 -4.273 1.00 0.00 H new ATOM 0 HG CYS A 23 0.970 0.004 -1.661 1.00 0.00 H new ATOM 314 N GLU A 24 0.443 -0.919 -6.281 1.00 0.00 N ATOM 315 CA GLU A 24 0.555 -0.727 -7.719 1.00 0.00 C ATOM 316 C GLU A 24 1.741 0.175 -8.037 1.00 0.00 C ATOM 317 O GLU A 24 1.782 0.818 -9.086 1.00 0.00 O ATOM 318 CB GLU A 24 -0.733 -0.121 -8.278 1.00 0.00 C ATOM 319 CG GLU A 24 -1.130 -0.681 -9.634 1.00 0.00 C ATOM 320 CD GLU A 24 -2.190 0.156 -10.323 1.00 0.00 C ATOM 321 OE1 GLU A 24 -3.321 0.231 -9.799 1.00 0.00 O ATOM 322 OE2 GLU A 24 -1.889 0.737 -11.387 1.00 0.00 O ATOM 0 H GLU A 24 0.106 -0.101 -5.773 1.00 0.00 H new ATOM 0 HA GLU A 24 0.715 -1.698 -8.188 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.544 -0.296 -7.571 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.610 0.959 -8.362 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.248 -0.739 -10.271 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.501 -1.698 -9.508 1.00 0.00 H new ATOM 329 N MET A 25 2.708 0.215 -7.122 1.00 0.00 N ATOM 330 CA MET A 25 3.896 1.032 -7.299 1.00 0.00 C ATOM 331 C MET A 25 5.139 0.211 -6.993 1.00 0.00 C ATOM 332 O MET A 25 5.999 0.029 -7.854 1.00 0.00 O ATOM 333 CB MET A 25 3.839 2.264 -6.394 1.00 0.00 C ATOM 334 CG MET A 25 3.364 3.520 -7.106 1.00 0.00 C ATOM 335 SD MET A 25 1.662 3.386 -7.689 1.00 0.00 S ATOM 336 CE MET A 25 1.811 4.089 -9.329 1.00 0.00 C ATOM 0 H MET A 25 2.687 -0.313 -6.249 1.00 0.00 H new ATOM 0 HA MET A 25 3.939 1.368 -8.335 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.174 2.058 -5.555 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.830 2.445 -5.978 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.446 4.370 -6.429 1.00 0.00 H new ATOM 0 HG3 MET A 25 4.019 3.723 -7.953 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.838 4.077 -9.820 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.166 5.117 -9.253 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.520 3.502 -9.913 1.00 0.00 H new ATOM 346 N CYS A 26 5.227 -0.293 -5.765 1.00 0.00 N ATOM 347 CA CYS A 26 6.362 -1.099 -5.369 1.00 0.00 C ATOM 348 C CYS A 26 6.156 -2.561 -5.758 1.00 0.00 C ATOM 349 O CYS A 26 7.048 -3.184 -6.335 1.00 0.00 O ATOM 350 CB CYS A 26 6.589 -0.987 -3.865 1.00 0.00 C ATOM 351 SG CYS A 26 5.097 -1.125 -2.856 1.00 0.00 S ATOM 0 H CYS A 26 4.527 -0.155 -5.036 1.00 0.00 H new ATOM 0 HA CYS A 26 7.242 -0.725 -5.892 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.289 -1.764 -3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.064 -0.029 -3.655 1.00 0.00 H new ATOM 0 HG CYS A 26 5.077 -0.167 -1.978 1.00 0.00 H new ATOM 356 N SER A 27 4.984 -3.105 -5.413 1.00 0.00 N ATOM 357 CA SER A 27 4.642 -4.504 -5.691 1.00 0.00 C ATOM 358 C SER A 27 4.959 -5.338 -4.467 1.00 0.00 C ATOM 359 O SER A 27 5.416 -6.477 -4.560 1.00 0.00 O ATOM 360 CB SER A 27 5.391 -5.044 -6.909 1.00 0.00 C ATOM 361 OG SER A 27 4.758 -6.201 -7.427 1.00 0.00 O ATOM 0 H SER A 27 4.247 -2.588 -4.934 1.00 0.00 H new ATOM 0 HA SER A 27 3.578 -4.561 -5.920 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.438 -4.276 -7.681 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.418 -5.281 -6.632 1.00 0.00 H new ATOM 0 HG SER A 27 4.667 -6.870 -6.717 1.00 0.00 H new ATOM 367 N LEU A 28 4.726 -4.727 -3.316 1.00 0.00 N ATOM 368 CA LEU A 28 4.986 -5.341 -2.038 1.00 0.00 C ATOM 369 C LEU A 28 3.698 -5.450 -1.232 1.00 0.00 C ATOM 370 O LEU A 28 2.670 -4.914 -1.631 1.00 0.00 O ATOM 371 CB LEU A 28 6.002 -4.483 -1.299 1.00 0.00 C ATOM 372 CG LEU A 28 7.459 -4.931 -1.424 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.375 -3.923 -0.755 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.656 -6.316 -0.831 1.00 0.00 C ATOM 0 H LEU A 28 4.347 -3.782 -3.250 1.00 0.00 H new ATOM 0 HA LEU A 28 5.379 -6.348 -2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.922 -3.460 -1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.735 -4.464 -0.242 1.00 0.00 H new ATOM 0 HG LEU A 28 7.713 -4.984 -2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.410 -4.252 -0.850 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.258 -2.951 -1.234 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.116 -3.841 0.301 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.701 -6.610 -0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.384 -6.302 0.225 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.025 -7.031 -1.359 1.00 0.00 H new ATOM 386 N PRO A 29 3.744 -6.139 -0.083 1.00 0.00 N ATOM 387 CA PRO A 29 2.577 -6.316 0.782 1.00 0.00 C ATOM 388 C PRO A 29 2.260 -5.064 1.595 1.00 0.00 C ATOM 389 O PRO A 29 3.090 -4.163 1.716 1.00 0.00 O ATOM 390 CB PRO A 29 2.998 -7.462 1.700 1.00 0.00 C ATOM 391 CG PRO A 29 4.483 -7.358 1.780 1.00 0.00 C ATOM 392 CD PRO A 29 4.944 -6.796 0.459 1.00 0.00 C ATOM 0 HA PRO A 29 1.669 -6.516 0.213 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.541 -7.368 2.685 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.690 -8.426 1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.783 -6.710 2.603 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.931 -8.335 1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.763 -6.088 0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.304 -7.581 -0.206 1.00 0.00 H new ATOM 400 N ARG A 30 1.054 -5.017 2.155 1.00 0.00 N ATOM 401 CA ARG A 30 0.624 -3.881 2.960 1.00 0.00 C ATOM 402 C ARG A 30 1.348 -3.846 4.298 1.00 0.00 C ATOM 403 O ARG A 30 1.230 -2.884 5.058 1.00 0.00 O ATOM 404 CB ARG A 30 -0.886 -3.940 3.178 1.00 0.00 C ATOM 405 CG ARG A 30 -1.592 -2.617 2.928 1.00 0.00 C ATOM 406 CD ARG A 30 -2.587 -2.298 4.033 1.00 0.00 C ATOM 407 NE ARG A 30 -1.927 -2.068 5.316 1.00 0.00 N ATOM 408 CZ ARG A 30 -2.552 -2.117 6.490 1.00 0.00 C ATOM 409 NH1 ARG A 30 -3.850 -2.387 6.548 1.00 0.00 N ATOM 410 NH2 ARG A 30 -1.877 -1.898 7.610 1.00 0.00 N ATOM 0 H ARG A 30 0.357 -5.756 2.065 1.00 0.00 H new ATOM 0 HA ARG A 30 0.875 -2.968 2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.310 -4.698 2.519 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.084 -4.260 4.201 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.855 -1.817 2.859 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.111 -2.656 1.970 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.163 -1.414 3.758 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.295 -3.121 4.132 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.929 -1.858 5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.374 -2.558 5.690 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.324 -2.423 7.451 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.879 -1.692 7.572 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.356 -1.936 8.510 1.00 0.00 H new ATOM 424 N THR A 31 2.089 -4.902 4.579 1.00 0.00 N ATOM 425 CA THR A 31 2.830 -5.004 5.825 1.00 0.00 C ATOM 426 C THR A 31 4.135 -5.769 5.617 1.00 0.00 C ATOM 427 O THR A 31 4.131 -6.988 5.446 1.00 0.00 O ATOM 428 CB THR A 31 1.968 -5.695 6.883 1.00 0.00 C ATOM 429 OG1 THR A 31 0.893 -4.859 7.276 1.00 0.00 O ATOM 430 CG2 THR A 31 2.729 -6.078 8.136 1.00 0.00 C ATOM 0 H THR A 31 2.195 -5.705 3.959 1.00 0.00 H new ATOM 0 HA THR A 31 3.079 -4.000 6.169 1.00 0.00 H new ATOM 0 HB THR A 31 1.612 -6.608 6.405 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.352 -5.318 7.952 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.052 -6.563 8.839 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.535 -6.764 7.877 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.149 -5.183 8.595 1.00 0.00 H new