USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 397 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 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 165:sc= 0 USER MOD Set 2.1: A 4 SER OG : rot -153:sc= -0.277 USER MOD Set 2.2: A 5 THR OG1 : rot -102:sc= 1.87 USER MOD Set 2.3: A 10 SER OG : rot 151:sc= 0.748 USER MOD Single : A 1 SER N :NH3+ 146:sc= 0.0405 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0288 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.207 F(o=-3.2,f=-0.21) USER MOD Single : A 20 THR OG1 : rot -179:sc= -1.8! USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= -0.0171 (180deg=-0.14) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 169:sc= -0.0234 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 164:sc= 0.396 (180deg=-0.0936) USER MOD Single : A 39 MET CE :methyl 158:sc= -0.133 (180deg=-0.804) USER MOD Single : A 43 THR OG1 : rot 150:sc= -0.0062 USER MOD Single : A 44 THR OG1 : rot -140:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.636 K(o=-0.64,f=-7.7!) USER MOD Single : A 47 TYR OH : rot 162:sc= 1.16 USER MOD Single : A 52 LYS NZ :NH3+ -165:sc= -0.0704 (180deg=-0.358) USER MOD Single : A 59 GLN :FLIP amide:sc= -0.166 F(o=-0.86,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.537 2.733 9.069 1.00 0.00 N ATOM 2 CA SER A 1 14.819 3.179 7.683 1.00 0.00 C ATOM 3 C SER A 1 14.227 2.206 6.669 1.00 0.00 C ATOM 4 O SER A 1 14.416 0.991 6.772 1.00 0.00 O ATOM 5 CB SER A 1 16.337 3.276 7.506 1.00 0.00 C ATOM 6 OG SER A 1 16.921 4.106 8.502 1.00 0.00 O ATOM 0 H1 SER A 1 15.334 2.990 9.685 1.00 0.00 H new ATOM 0 H2 SER A 1 13.671 3.195 9.413 1.00 0.00 H new ATOM 0 H3 SER A 1 14.407 1.701 9.082 1.00 0.00 H new ATOM 0 HA SER A 1 14.360 4.153 7.512 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.776 2.279 7.557 1.00 0.00 H new ATOM 0 HB3 SER A 1 16.565 3.675 6.518 1.00 0.00 H new ATOM 0 HG SER A 1 17.891 4.148 8.365 1.00 0.00 H new ATOM 12 N TRP A 2 13.520 2.741 5.683 1.00 0.00 N ATOM 13 CA TRP A 2 12.914 1.919 4.648 1.00 0.00 C ATOM 14 C TRP A 2 13.361 2.412 3.276 1.00 0.00 C ATOM 15 O TRP A 2 13.347 3.613 3.013 1.00 0.00 O ATOM 16 CB TRP A 2 11.386 1.964 4.753 1.00 0.00 C ATOM 17 CG TRP A 2 10.855 1.454 6.061 1.00 0.00 C ATOM 18 CD1 TRP A 2 11.058 0.220 6.600 1.00 0.00 C ATOM 19 CD2 TRP A 2 10.023 2.163 6.986 1.00 0.00 C ATOM 20 NE1 TRP A 2 10.417 0.120 7.812 1.00 0.00 N ATOM 21 CE2 TRP A 2 9.771 1.299 8.069 1.00 0.00 C ATOM 22 CE3 TRP A 2 9.471 3.447 7.007 1.00 0.00 C ATOM 23 CZ2 TRP A 2 8.992 1.679 9.161 1.00 0.00 C ATOM 24 CZ3 TRP A 2 8.693 3.821 8.088 1.00 0.00 C ATOM 25 CH2 TRP A 2 8.460 2.939 9.151 1.00 0.00 C ATOM 0 H TRP A 2 13.353 3.742 5.579 1.00 0.00 H new ATOM 0 HA TRP A 2 13.237 0.887 4.782 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.051 2.992 4.611 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.958 1.374 3.943 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.639 -0.567 6.141 1.00 0.00 H new ATOM 0 HE1 TRP A 2 10.422 -0.699 8.420 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.649 4.135 6.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.815 1.003 9.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.258 4.809 8.113 1.00 0.00 H new ATOM 0 HH2 TRP A 2 7.847 3.261 9.980 1.00 0.00 H new ATOM 36 N MET A 3 13.775 1.496 2.411 1.00 0.00 N ATOM 37 CA MET A 3 14.239 1.862 1.081 1.00 0.00 C ATOM 38 C MET A 3 13.143 1.687 0.034 1.00 0.00 C ATOM 39 O MET A 3 13.155 0.713 -0.727 1.00 0.00 O ATOM 40 CB MET A 3 15.455 1.016 0.708 1.00 0.00 C ATOM 41 CG MET A 3 16.626 1.176 1.663 1.00 0.00 C ATOM 42 SD MET A 3 17.283 2.854 1.666 1.00 0.00 S ATOM 43 CE MET A 3 18.623 2.692 2.844 1.00 0.00 C ATOM 0 H MET A 3 13.799 0.495 2.607 1.00 0.00 H new ATOM 0 HA MET A 3 14.515 2.916 1.100 1.00 0.00 H new ATOM 0 HB2 MET A 3 15.162 -0.033 0.679 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.778 1.284 -0.298 1.00 0.00 H new ATOM 0 HG2 MET A 3 16.308 0.911 2.671 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.417 0.479 1.385 1.00 0.00 H new ATOM 0 HE1 MET A 3 19.128 3.651 2.955 1.00 0.00 H new ATOM 0 HE2 MET A 3 18.224 2.379 3.809 1.00 0.00 H new ATOM 0 HE3 MET A 3 19.334 1.947 2.487 1.00 0.00 H new ATOM 53 N SER A 4 12.210 2.639 -0.002 1.00 0.00 N ATOM 54 CA SER A 4 11.102 2.621 -0.960 1.00 0.00 C ATOM 55 C SER A 4 10.225 1.376 -0.782 1.00 0.00 C ATOM 56 O SER A 4 10.332 0.657 0.216 1.00 0.00 O ATOM 57 CB SER A 4 11.656 2.708 -2.394 1.00 0.00 C ATOM 58 OG SER A 4 10.625 2.893 -3.353 1.00 0.00 O ATOM 0 H SER A 4 12.200 3.441 0.628 1.00 0.00 H new ATOM 0 HA SER A 4 10.468 3.487 -0.772 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.364 3.534 -2.459 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.207 1.797 -2.626 1.00 0.00 H new ATOM 0 HG SER A 4 10.912 2.528 -4.216 1.00 0.00 H new ATOM 64 N THR A 5 9.356 1.138 -1.753 1.00 0.00 N ATOM 65 CA THR A 5 8.457 -0.001 -1.730 1.00 0.00 C ATOM 66 C THR A 5 8.923 -1.083 -2.693 1.00 0.00 C ATOM 67 O THR A 5 9.935 -0.936 -3.382 1.00 0.00 O ATOM 68 CB THR A 5 7.042 0.436 -2.129 1.00 0.00 C ATOM 69 OG1 THR A 5 7.084 1.435 -3.136 1.00 0.00 O ATOM 70 CG2 THR A 5 6.211 0.967 -0.988 1.00 0.00 C ATOM 0 H THR A 5 9.256 1.730 -2.578 1.00 0.00 H new ATOM 0 HA THR A 5 8.453 -0.401 -0.716 1.00 0.00 H new ATOM 0 HB THR A 5 6.568 -0.476 -2.492 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.920 2.313 -2.733 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.226 1.253 -1.357 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.103 0.195 -0.226 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.703 1.838 -0.554 1.00 0.00 H new ATOM 78 N VAL A 6 8.137 -2.142 -2.768 1.00 0.00 N ATOM 79 CA VAL A 6 8.388 -3.245 -3.679 1.00 0.00 C ATOM 80 C VAL A 6 7.205 -3.299 -4.614 1.00 0.00 C ATOM 81 O VAL A 6 6.348 -2.423 -4.539 1.00 0.00 O ATOM 82 CB VAL A 6 8.518 -4.607 -2.957 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.776 -5.333 -3.401 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.491 -4.443 -1.447 1.00 0.00 C ATOM 0 H VAL A 6 7.302 -2.262 -2.195 1.00 0.00 H new ATOM 0 HA VAL A 6 9.334 -3.075 -4.193 1.00 0.00 H new ATOM 0 HB VAL A 6 7.656 -5.213 -3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.848 -6.288 -2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.735 -5.507 -4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.649 -4.725 -3.165 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.585 -5.420 -0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.320 -3.808 -1.135 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.549 -3.983 -1.148 1.00 0.00 H new ATOM 94 N GLY A 7 7.145 -4.319 -5.450 1.00 0.00 N ATOM 95 CA GLY A 7 6.018 -4.482 -6.368 1.00 0.00 C ATOM 96 C GLY A 7 5.505 -3.162 -6.929 1.00 0.00 C ATOM 97 O GLY A 7 6.291 -2.321 -7.383 1.00 0.00 O ATOM 0 H GLY A 7 7.856 -5.047 -5.517 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.320 -5.127 -7.193 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.205 -4.989 -5.848 1.00 0.00 H new ATOM 101 N GLY A 8 4.185 -2.977 -6.829 1.00 0.00 N ATOM 102 CA GLY A 8 3.518 -1.749 -7.254 1.00 0.00 C ATOM 103 C GLY A 8 4.035 -1.137 -8.539 1.00 0.00 C ATOM 104 O GLY A 8 4.438 -1.837 -9.468 1.00 0.00 O ATOM 0 H GLY A 8 3.550 -3.679 -6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.455 -1.956 -7.373 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.612 -1.011 -6.457 1.00 0.00 H new ATOM 108 N ASN A 9 4.013 0.192 -8.575 1.00 0.00 N ATOM 109 CA ASN A 9 4.476 0.950 -9.732 1.00 0.00 C ATOM 110 C ASN A 9 4.895 2.362 -9.319 1.00 0.00 C ATOM 111 O ASN A 9 4.818 3.304 -10.107 1.00 0.00 O ATOM 112 CB ASN A 9 3.402 1.002 -10.839 1.00 0.00 C ATOM 113 CG ASN A 9 2.085 1.659 -10.447 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.959 2.052 -9.199 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.186 1.801 -11.276 1.00 0.00 N flip ATOM 0 H ASN A 9 3.675 0.771 -7.806 1.00 0.00 H new ATOM 0 HA ASN A 9 5.346 0.435 -10.139 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.814 1.537 -11.695 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.196 -0.016 -11.168 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.322 1.483 -12.235 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.305 2.237 -11.003 1.00 0.00 H new ATOM 122 N SER A 10 5.342 2.494 -8.075 1.00 0.00 N ATOM 123 CA SER A 10 5.778 3.775 -7.541 1.00 0.00 C ATOM 124 C SER A 10 7.188 4.121 -8.009 1.00 0.00 C ATOM 125 O SER A 10 7.429 5.203 -8.545 1.00 0.00 O ATOM 126 CB SER A 10 5.740 3.721 -6.018 1.00 0.00 C ATOM 127 OG SER A 10 5.905 2.387 -5.557 1.00 0.00 O ATOM 0 H SER A 10 5.411 1.720 -7.414 1.00 0.00 H new ATOM 0 HA SER A 10 5.104 4.550 -7.907 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.528 4.353 -5.607 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.791 4.120 -5.659 1.00 0.00 H new ATOM 0 HG SER A 10 6.336 2.396 -4.677 1.00 0.00 H new ATOM 133 N GLY A 11 8.117 3.200 -7.792 1.00 0.00 N ATOM 134 CA GLY A 11 9.494 3.430 -8.185 1.00 0.00 C ATOM 135 C GLY A 11 10.364 3.799 -7.005 1.00 0.00 C ATOM 136 O GLY A 11 11.293 3.069 -6.652 1.00 0.00 O ATOM 0 H GLY A 11 7.942 2.297 -7.351 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.890 2.533 -8.661 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.531 4.228 -8.927 1.00 0.00 H new ATOM 140 N GLY A 12 10.066 4.937 -6.392 1.00 0.00 N ATOM 141 CA GLY A 12 10.835 5.385 -5.246 1.00 0.00 C ATOM 142 C GLY A 12 9.971 6.043 -4.192 1.00 0.00 C ATOM 143 O GLY A 12 10.425 6.936 -3.472 1.00 0.00 O ATOM 0 H GLY A 12 9.305 5.558 -6.667 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.355 4.534 -4.806 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.599 6.089 -5.577 1.00 0.00 H new ATOM 147 N ALA A 13 8.721 5.599 -4.090 1.00 0.00 N ATOM 148 CA ALA A 13 7.797 6.152 -3.110 1.00 0.00 C ATOM 149 C ALA A 13 7.485 5.147 -2.013 1.00 0.00 C ATOM 150 O ALA A 13 7.295 3.959 -2.278 1.00 0.00 O ATOM 151 CB ALA A 13 6.507 6.598 -3.779 1.00 0.00 C ATOM 0 H ALA A 13 8.328 4.860 -4.673 1.00 0.00 H new ATOM 0 HA ALA A 13 8.282 7.017 -2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.831 7.008 -3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.729 7.362 -4.524 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.035 5.744 -4.265 1.00 0.00 H new ATOM 157 N PRO A 14 7.420 5.617 -0.761 1.00 0.00 N ATOM 158 CA PRO A 14 7.115 4.774 0.390 1.00 0.00 C ATOM 159 C PRO A 14 5.610 4.637 0.616 1.00 0.00 C ATOM 160 O PRO A 14 4.814 5.288 -0.063 1.00 0.00 O ATOM 161 CB PRO A 14 7.766 5.536 1.544 1.00 0.00 C ATOM 162 CG PRO A 14 7.742 6.977 1.139 1.00 0.00 C ATOM 163 CD PRO A 14 7.623 7.022 -0.368 1.00 0.00 C ATOM 0 HA PRO A 14 7.477 3.753 0.272 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.219 5.381 2.474 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.787 5.193 1.714 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.903 7.493 1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.650 7.483 1.468 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.787 7.647 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.521 7.437 -0.825 1.00 0.00 H new ATOM 171 N CYS A 15 5.220 3.806 1.569 1.00 0.00 N ATOM 172 CA CYS A 15 3.806 3.614 1.865 1.00 0.00 C ATOM 173 C CYS A 15 3.293 4.772 2.720 1.00 0.00 C ATOM 174 O CYS A 15 3.970 5.205 3.651 1.00 0.00 O ATOM 175 CB CYS A 15 3.578 2.305 2.624 1.00 0.00 C ATOM 176 SG CYS A 15 4.697 0.945 2.152 1.00 0.00 S ATOM 0 H CYS A 15 5.855 3.257 2.148 1.00 0.00 H new ATOM 0 HA CYS A 15 3.267 3.576 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.690 2.496 3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.549 1.983 2.464 1.00 0.00 H new ATOM 181 N VAL A 16 2.104 5.268 2.414 1.00 0.00 N ATOM 182 CA VAL A 16 1.523 6.368 3.174 1.00 0.00 C ATOM 183 C VAL A 16 0.463 5.846 4.133 1.00 0.00 C ATOM 184 O VAL A 16 -0.578 5.346 3.706 1.00 0.00 O ATOM 185 CB VAL A 16 0.901 7.431 2.240 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.287 8.577 3.029 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.951 7.964 1.286 1.00 0.00 C ATOM 0 H VAL A 16 1.523 4.929 1.648 1.00 0.00 H new ATOM 0 HA VAL A 16 2.326 6.838 3.742 1.00 0.00 H new ATOM 0 HB VAL A 16 0.105 6.950 1.672 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.141 9.305 2.340 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.496 8.191 3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.057 9.057 3.632 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.503 8.712 0.632 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.762 8.418 1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.345 7.145 0.684 1.00 0.00 H new ATOM 197 N PHE A 17 0.729 5.949 5.427 1.00 0.00 N ATOM 198 CA PHE A 17 -0.206 5.477 6.424 1.00 0.00 C ATOM 199 C PHE A 17 -0.697 6.613 7.297 1.00 0.00 C ATOM 200 O PHE A 17 0.084 7.465 7.723 1.00 0.00 O ATOM 201 CB PHE A 17 0.436 4.422 7.302 1.00 0.00 C ATOM 202 CG PHE A 17 0.757 3.149 6.581 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.216 2.457 5.879 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.036 2.643 6.619 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.097 1.280 5.224 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.360 1.470 5.969 1.00 0.00 C ATOM 207 CZ PHE A 17 1.389 0.780 5.266 1.00 0.00 C ATOM 0 H PHE A 17 1.585 6.355 5.805 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.054 5.045 5.894 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.353 4.827 7.730 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.232 4.199 8.134 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.226 2.839 5.843 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.800 3.174 7.168 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.668 0.748 4.678 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.371 1.091 6.009 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.635 -0.139 4.755 1.00 0.00 H new ATOM 217 N PRO A 18 -2.007 6.624 7.584 1.00 0.00 N ATOM 218 CA PRO A 18 -2.931 5.616 7.080 1.00 0.00 C ATOM 219 C PRO A 18 -3.486 5.974 5.707 1.00 0.00 C ATOM 220 O PRO A 18 -3.849 7.125 5.458 1.00 0.00 O ATOM 221 CB PRO A 18 -4.047 5.615 8.122 1.00 0.00 C ATOM 222 CG PRO A 18 -3.992 6.956 8.796 1.00 0.00 C ATOM 223 CD PRO A 18 -2.691 7.625 8.409 1.00 0.00 C ATOM 0 HA PRO A 18 -2.449 4.648 6.947 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.018 5.455 7.653 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.905 4.810 8.844 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.840 7.569 8.492 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.053 6.841 9.878 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.866 8.547 7.854 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.101 7.889 9.287 1.00 0.00 H new ATOM 231 N PHE A 19 -3.591 4.994 4.825 1.00 0.00 N ATOM 232 CA PHE A 19 -4.150 5.263 3.515 1.00 0.00 C ATOM 233 C PHE A 19 -5.550 4.704 3.453 1.00 0.00 C ATOM 234 O PHE A 19 -6.111 4.321 4.473 1.00 0.00 O ATOM 235 CB PHE A 19 -3.288 4.722 2.360 1.00 0.00 C ATOM 236 CG PHE A 19 -3.157 3.226 2.265 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.285 2.529 3.080 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.878 2.523 1.313 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.131 1.162 2.947 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.736 1.159 1.180 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.858 0.475 1.994 1.00 0.00 C ATOM 0 H PHE A 19 -3.304 4.029 4.987 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.171 6.345 3.381 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.705 5.088 1.422 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.289 5.147 2.452 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.717 3.059 3.830 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.561 3.052 0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.443 0.631 3.588 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.312 0.626 0.438 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.739 -0.593 1.887 1.00 0.00 H new ATOM 251 N THR A 20 -6.116 4.665 2.271 1.00 0.00 N ATOM 252 CA THR A 20 -7.459 4.152 2.106 1.00 0.00 C ATOM 253 C THR A 20 -7.587 3.442 0.773 1.00 0.00 C ATOM 254 O THR A 20 -7.323 4.032 -0.275 1.00 0.00 O ATOM 255 CB THR A 20 -8.471 5.303 2.182 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.381 5.989 3.418 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.906 4.864 2.013 1.00 0.00 C ATOM 0 H THR A 20 -5.671 4.981 1.409 1.00 0.00 H new ATOM 0 HA THR A 20 -7.665 3.441 2.906 1.00 0.00 H new ATOM 0 HB THR A 20 -8.205 5.954 1.350 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.047 6.707 3.443 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.562 5.732 2.079 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.029 4.389 1.040 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.164 4.154 2.799 1.00 0.00 H new ATOM 265 N PHE A 21 -8.002 2.186 0.812 1.00 0.00 N ATOM 266 CA PHE A 21 -8.183 1.425 -0.405 1.00 0.00 C ATOM 267 C PHE A 21 -9.624 1.052 -0.560 1.00 0.00 C ATOM 268 O PHE A 21 -10.205 0.432 0.331 1.00 0.00 O ATOM 269 CB PHE A 21 -7.372 0.141 -0.405 1.00 0.00 C ATOM 270 CG PHE A 21 -7.421 -0.620 -1.708 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.554 -0.302 -2.730 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.318 -1.666 -1.907 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.560 -0.998 -3.919 1.00 0.00 C ATOM 274 CE2 PHE A 21 -8.320 -2.373 -3.096 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.441 -2.038 -4.102 1.00 0.00 C ATOM 0 H PHE A 21 -8.218 1.678 1.670 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.845 2.058 -1.226 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.334 0.380 -0.175 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.735 -0.505 0.394 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.855 0.510 -2.596 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.018 -1.927 -1.127 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.873 -0.727 -4.707 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -9.013 -3.190 -3.236 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.444 -2.590 -5.030 1.00 0.00 H new ATOM 285 N LEU A 22 -10.136 1.345 -1.735 1.00 0.00 N ATOM 286 CA LEU A 22 -11.461 1.004 -2.148 1.00 0.00 C ATOM 287 C LEU A 22 -12.480 1.032 -1.015 1.00 0.00 C ATOM 288 O LEU A 22 -13.328 0.146 -0.887 1.00 0.00 O ATOM 289 CB LEU A 22 -11.317 -0.344 -2.797 1.00 0.00 C ATOM 290 CG LEU A 22 -10.777 -0.294 -4.220 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.794 0.313 -5.105 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.512 0.518 -4.343 1.00 0.00 C ATOM 0 H LEU A 22 -9.612 1.848 -2.451 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.869 1.741 -2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.653 -0.959 -2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.289 -0.837 -2.806 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.549 -1.321 -4.505 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.412 0.351 -6.125 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.703 -0.288 -5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.017 1.324 -4.763 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.177 0.515 -5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.705 1.543 -4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.738 0.083 -3.711 1.00 0.00 H new ATOM 304 N GLY A 23 -12.399 2.093 -0.225 1.00 0.00 N ATOM 305 CA GLY A 23 -13.333 2.282 0.875 1.00 0.00 C ATOM 306 C GLY A 23 -12.804 1.979 2.278 1.00 0.00 C ATOM 307 O GLY A 23 -13.439 2.380 3.253 1.00 0.00 O ATOM 0 H GLY A 23 -11.702 2.831 -0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.678 3.316 0.856 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.204 1.652 0.695 1.00 0.00 H new ATOM 311 N ASN A 24 -11.689 1.256 2.429 1.00 0.00 N ATOM 312 CA ASN A 24 -11.204 0.926 3.767 1.00 0.00 C ATOM 313 C ASN A 24 -9.905 1.649 4.119 1.00 0.00 C ATOM 314 O ASN A 24 -8.973 1.701 3.318 1.00 0.00 O ATOM 315 CB ASN A 24 -10.997 -0.581 3.874 1.00 0.00 C ATOM 316 CG ASN A 24 -12.225 -1.369 3.481 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.263 -1.301 4.139 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.117 -2.116 2.393 1.00 0.00 N ATOM 0 H ASN A 24 -11.121 0.898 1.662 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.960 1.260 4.478 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.163 -0.875 3.237 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.721 -0.834 4.898 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.914 -2.665 2.070 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.237 -2.143 1.878 1.00 0.00 H new ATOM 325 N LYS A 25 -9.852 2.181 5.339 1.00 0.00 N ATOM 326 CA LYS A 25 -8.692 2.880 5.850 1.00 0.00 C ATOM 327 C LYS A 25 -7.611 1.874 6.242 1.00 0.00 C ATOM 328 O LYS A 25 -7.850 1.019 7.095 1.00 0.00 O ATOM 329 CB LYS A 25 -9.121 3.650 7.095 1.00 0.00 C ATOM 330 CG LYS A 25 -10.294 4.598 6.882 1.00 0.00 C ATOM 331 CD LYS A 25 -9.876 5.865 6.155 1.00 0.00 C ATOM 332 CE LYS A 25 -8.852 6.670 6.950 1.00 0.00 C ATOM 333 NZ LYS A 25 -9.355 7.081 8.291 1.00 0.00 N ATOM 0 H LYS A 25 -10.626 2.134 6.002 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.296 3.553 5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.385 2.936 7.875 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.270 4.223 7.463 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.071 4.091 6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.728 4.860 7.847 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.456 5.604 5.184 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.755 6.482 5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.946 6.076 7.073 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.576 7.559 6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.693 7.761 8.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.290 7.524 8.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.433 6.244 8.904 1.00 0.00 H new ATOM 347 N TYR A 26 -6.427 1.955 5.642 1.00 0.00 N ATOM 348 CA TYR A 26 -5.369 1.028 5.978 1.00 0.00 C ATOM 349 C TYR A 26 -4.223 1.731 6.672 1.00 0.00 C ATOM 350 O TYR A 26 -3.576 2.617 6.114 1.00 0.00 O ATOM 351 CB TYR A 26 -4.862 0.316 4.739 1.00 0.00 C ATOM 352 CG TYR A 26 -5.919 -0.465 4.004 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.039 -0.963 4.651 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.778 -0.725 2.662 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.980 -1.703 3.970 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.711 -1.456 1.973 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.814 -1.947 2.626 1.00 0.00 C ATOM 358 OH TYR A 26 -8.750 -2.685 1.940 1.00 0.00 O ATOM 0 H TYR A 26 -6.185 2.645 4.931 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.787 0.290 6.663 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.431 1.052 4.060 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.058 -0.362 5.026 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.176 -0.768 5.704 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.913 -0.345 2.139 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.845 -2.090 4.489 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.578 -1.645 0.918 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.616 -2.568 0.976 1.00 0.00 H new ATOM 368 N GLU A 27 -3.978 1.309 7.888 1.00 0.00 N ATOM 369 CA GLU A 27 -2.918 1.858 8.707 1.00 0.00 C ATOM 370 C GLU A 27 -1.691 0.970 8.631 1.00 0.00 C ATOM 371 O GLU A 27 -0.595 1.355 9.048 1.00 0.00 O ATOM 372 CB GLU A 27 -3.409 1.963 10.137 1.00 0.00 C ATOM 373 CG GLU A 27 -4.688 2.767 10.288 1.00 0.00 C ATOM 374 CD GLU A 27 -5.198 2.766 11.705 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.511 3.320 12.583 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.277 2.194 11.946 1.00 0.00 O ATOM 0 H GLU A 27 -4.511 0.569 8.344 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.645 2.849 8.344 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.573 0.959 10.530 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.629 2.420 10.746 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.509 3.794 9.969 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.453 2.357 9.628 1.00 0.00 H new ATOM 383 N SER A 28 -1.894 -0.212 8.086 1.00 0.00 N ATOM 384 CA SER A 28 -0.847 -1.186 7.909 1.00 0.00 C ATOM 385 C SER A 28 -0.890 -1.689 6.476 1.00 0.00 C ATOM 386 O SER A 28 -1.676 -1.184 5.664 1.00 0.00 O ATOM 387 CB SER A 28 -1.049 -2.339 8.885 1.00 0.00 C ATOM 388 OG SER A 28 -2.401 -2.776 8.893 1.00 0.00 O ATOM 0 H SER A 28 -2.805 -0.523 7.750 1.00 0.00 H new ATOM 0 HA SER A 28 0.125 -0.735 8.106 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.398 -3.169 8.611 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.760 -2.025 9.888 1.00 0.00 H new ATOM 0 HG SER A 28 -2.501 -3.517 9.526 1.00 0.00 H new ATOM 394 N CYS A 29 -0.075 -2.679 6.150 1.00 0.00 N ATOM 395 CA CYS A 29 -0.083 -3.215 4.806 1.00 0.00 C ATOM 396 C CYS A 29 -1.363 -3.997 4.574 1.00 0.00 C ATOM 397 O CYS A 29 -2.095 -4.313 5.509 1.00 0.00 O ATOM 398 CB CYS A 29 1.141 -4.087 4.551 1.00 0.00 C ATOM 399 SG CYS A 29 2.719 -3.186 4.708 1.00 0.00 S ATOM 0 H CYS A 29 0.588 -3.119 6.788 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.043 -2.385 4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.136 -4.921 5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.072 -4.513 3.550 1.00 0.00 H new ATOM 404 N THR A 30 -1.638 -4.284 3.326 1.00 0.00 N ATOM 405 CA THR A 30 -2.846 -5.004 2.962 1.00 0.00 C ATOM 406 C THR A 30 -2.587 -5.896 1.766 1.00 0.00 C ATOM 407 O THR A 30 -1.557 -5.789 1.114 1.00 0.00 O ATOM 408 CB THR A 30 -3.956 -4.007 2.597 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.189 -4.679 2.403 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.642 -3.228 1.330 1.00 0.00 C ATOM 0 H THR A 30 -1.042 -4.031 2.537 1.00 0.00 H new ATOM 0 HA THR A 30 -3.153 -5.613 3.813 1.00 0.00 H new ATOM 0 HB THR A 30 -4.024 -3.311 3.433 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.914 -4.022 2.347 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.458 -2.537 1.116 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.718 -2.667 1.468 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.525 -3.921 0.497 1.00 0.00 H new ATOM 418 N SER A 31 -3.548 -6.731 1.452 1.00 0.00 N ATOM 419 CA SER A 31 -3.460 -7.595 0.298 1.00 0.00 C ATOM 420 C SER A 31 -4.671 -7.317 -0.581 1.00 0.00 C ATOM 421 O SER A 31 -5.050 -8.117 -1.437 1.00 0.00 O ATOM 422 CB SER A 31 -3.388 -9.057 0.737 1.00 0.00 C ATOM 423 OG SER A 31 -4.505 -9.416 1.540 1.00 0.00 O ATOM 0 H SER A 31 -4.411 -6.831 1.987 1.00 0.00 H new ATOM 0 HA SER A 31 -2.552 -7.398 -0.272 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.349 -9.700 -0.142 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.468 -9.225 1.296 1.00 0.00 H new ATOM 0 HG SER A 31 -4.430 -10.357 1.803 1.00 0.00 H new ATOM 429 N ALA A 32 -5.267 -6.149 -0.327 1.00 0.00 N ATOM 430 CA ALA A 32 -6.453 -5.676 -1.036 1.00 0.00 C ATOM 431 C ALA A 32 -6.220 -5.591 -2.535 1.00 0.00 C ATOM 432 O ALA A 32 -5.190 -5.101 -2.990 1.00 0.00 O ATOM 433 CB ALA A 32 -6.868 -4.309 -0.484 1.00 0.00 C ATOM 0 H ALA A 32 -4.934 -5.500 0.385 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.254 -6.397 -0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.753 -3.956 -1.013 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.093 -4.399 0.579 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.054 -3.598 -0.624 1.00 0.00 H new ATOM 439 N GLY A 33 -7.181 -6.085 -3.299 1.00 0.00 N ATOM 440 CA GLY A 33 -7.066 -6.067 -4.742 1.00 0.00 C ATOM 441 C GLY A 33 -6.147 -7.151 -5.260 1.00 0.00 C ATOM 442 O GLY A 33 -5.984 -7.303 -6.469 1.00 0.00 O ATOM 0 H GLY A 33 -8.042 -6.500 -2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.055 -6.190 -5.184 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.693 -5.094 -5.062 1.00 0.00 H new ATOM 446 N ARG A 34 -5.537 -7.906 -4.350 1.00 0.00 N ATOM 447 CA ARG A 34 -4.635 -8.965 -4.744 1.00 0.00 C ATOM 448 C ARG A 34 -5.166 -10.325 -4.320 1.00 0.00 C ATOM 449 O ARG A 34 -5.788 -10.463 -3.267 1.00 0.00 O ATOM 450 CB ARG A 34 -3.258 -8.774 -4.122 1.00 0.00 C ATOM 451 CG ARG A 34 -2.687 -7.372 -4.261 1.00 0.00 C ATOM 452 CD ARG A 34 -1.168 -7.398 -4.200 1.00 0.00 C ATOM 453 NE ARG A 34 -0.600 -8.363 -5.143 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.602 -8.214 -6.467 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.100 -7.118 -7.012 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.098 -9.165 -7.237 1.00 0.00 N ATOM 0 H ARG A 34 -5.655 -7.799 -3.342 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.557 -8.923 -5.830 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.315 -9.025 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.566 -9.481 -4.580 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.010 -6.935 -5.206 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.076 -6.736 -3.466 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.779 -6.404 -4.420 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.850 -7.649 -3.188 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.174 -9.207 -4.760 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.484 -6.383 -6.419 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.100 -7.007 -8.026 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.291 -10.009 -6.817 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.098 -9.054 -8.251 1.00 0.00 H new ATOM 470 N SER A 35 -4.879 -11.327 -5.127 1.00 0.00 N ATOM 471 CA SER A 35 -5.285 -12.689 -4.834 1.00 0.00 C ATOM 472 C SER A 35 -4.077 -13.605 -4.945 1.00 0.00 C ATOM 473 O SER A 35 -4.204 -14.830 -4.900 1.00 0.00 O ATOM 474 CB SER A 35 -6.380 -13.152 -5.799 1.00 0.00 C ATOM 475 OG SER A 35 -7.546 -12.351 -5.690 1.00 0.00 O ATOM 0 H SER A 35 -4.361 -11.222 -5.999 1.00 0.00 H new ATOM 0 HA SER A 35 -5.687 -12.727 -3.822 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.005 -13.112 -6.822 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.632 -14.192 -5.592 1.00 0.00 H new ATOM 0 HG SER A 35 -8.224 -12.673 -6.321 1.00 0.00 H new ATOM 481 N ASP A 36 -2.901 -13.003 -5.116 1.00 0.00 N ATOM 482 CA ASP A 36 -1.676 -13.768 -5.268 1.00 0.00 C ATOM 483 C ASP A 36 -1.011 -14.008 -3.922 1.00 0.00 C ATOM 484 O ASP A 36 -0.548 -15.113 -3.629 1.00 0.00 O ATOM 485 CB ASP A 36 -0.739 -13.063 -6.254 1.00 0.00 C ATOM 486 CG ASP A 36 0.229 -12.089 -5.628 1.00 0.00 C ATOM 487 OD1 ASP A 36 -0.222 -11.115 -4.992 1.00 0.00 O ATOM 488 OD2 ASP A 36 1.447 -12.288 -5.797 1.00 0.00 O ATOM 0 H ASP A 36 -2.776 -11.991 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.919 -14.748 -5.678 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.171 -13.819 -6.796 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.343 -12.530 -6.989 1.00 0.00 H new ATOM 493 N GLY A 37 -0.988 -12.982 -3.099 1.00 0.00 N ATOM 494 CA GLY A 37 -0.401 -13.120 -1.777 1.00 0.00 C ATOM 495 C GLY A 37 0.462 -11.956 -1.331 1.00 0.00 C ATOM 496 O GLY A 37 0.486 -11.640 -0.141 1.00 0.00 O ATOM 0 H GLY A 37 -1.361 -12.057 -3.313 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.204 -13.255 -1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.202 -14.028 -1.757 1.00 0.00 H new ATOM 500 N LYS A 38 1.194 -11.329 -2.250 1.00 0.00 N ATOM 501 CA LYS A 38 2.065 -10.220 -1.886 1.00 0.00 C ATOM 502 C LYS A 38 1.287 -9.068 -1.275 1.00 0.00 C ATOM 503 O LYS A 38 0.548 -8.372 -1.971 1.00 0.00 O ATOM 504 CB LYS A 38 2.803 -9.698 -3.110 1.00 0.00 C ATOM 505 CG LYS A 38 3.235 -10.784 -4.073 1.00 0.00 C ATOM 506 CD LYS A 38 4.227 -11.755 -3.446 1.00 0.00 C ATOM 507 CE LYS A 38 4.388 -13.001 -4.301 1.00 0.00 C ATOM 508 NZ LYS A 38 4.426 -12.676 -5.753 1.00 0.00 N ATOM 0 H LYS A 38 1.200 -11.569 -3.241 1.00 0.00 H new ATOM 0 HA LYS A 38 2.771 -10.604 -1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.160 -8.993 -3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.683 -9.144 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.358 -11.334 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.686 -10.327 -4.954 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.193 -11.265 -3.326 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.886 -12.036 -2.450 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.306 -13.518 -4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.563 -13.686 -4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.801 -13.489 -6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.464 -12.461 -6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.039 -11.850 -5.908 1.00 0.00 H new ATOM 522 N MET A 39 1.471 -8.836 0.014 1.00 0.00 N ATOM 523 CA MET A 39 0.800 -7.735 0.662 1.00 0.00 C ATOM 524 C MET A 39 1.522 -6.452 0.284 1.00 0.00 C ATOM 525 O MET A 39 2.748 -6.425 0.217 1.00 0.00 O ATOM 526 CB MET A 39 0.780 -7.919 2.177 1.00 0.00 C ATOM 527 CG MET A 39 0.137 -9.224 2.622 1.00 0.00 C ATOM 528 SD MET A 39 0.016 -9.371 4.415 1.00 0.00 S ATOM 529 CE MET A 39 -1.051 -7.986 4.803 1.00 0.00 C ATOM 0 H MET A 39 2.073 -9.391 0.622 1.00 0.00 H new ATOM 0 HA MET A 39 -0.238 -7.691 0.332 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.802 -7.880 2.553 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.242 -7.086 2.629 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.860 -9.298 2.188 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.717 -10.060 2.232 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.530 -8.155 5.767 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.459 -7.072 4.847 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.814 -7.887 4.031 1.00 0.00 H new ATOM 539 N TRP A 40 0.767 -5.413 -0.003 1.00 0.00 N ATOM 540 CA TRP A 40 1.333 -4.145 -0.419 1.00 0.00 C ATOM 541 C TRP A 40 0.918 -3.001 0.510 1.00 0.00 C ATOM 542 O TRP A 40 0.452 -3.217 1.626 1.00 0.00 O ATOM 543 CB TRP A 40 0.883 -3.844 -1.854 1.00 0.00 C ATOM 544 CG TRP A 40 -0.610 -3.838 -1.997 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.462 -4.907 -1.974 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.432 -2.683 -2.129 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.755 -4.479 -2.093 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.763 -3.120 -2.188 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.168 -1.321 -2.209 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.824 -2.239 -2.314 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.221 -0.447 -2.331 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.533 -0.908 -2.379 1.00 0.00 C ATOM 0 H TRP A 40 -0.252 -5.422 0.045 1.00 0.00 H new ATOM 0 HA TRP A 40 2.419 -4.223 -0.371 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.278 -2.875 -2.160 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.307 -4.588 -2.528 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.158 -5.939 -1.876 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.579 -5.079 -2.108 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.152 -0.956 -2.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.844 -2.593 -2.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.028 0.614 -2.391 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.340 -0.195 -2.470 1.00 0.00 H new ATOM 563 N CYS A 41 1.104 -1.786 0.020 1.00 0.00 N ATOM 564 CA CYS A 41 0.781 -0.565 0.744 1.00 0.00 C ATOM 565 C CYS A 41 0.667 0.578 -0.256 1.00 0.00 C ATOM 566 O CYS A 41 1.446 0.647 -1.204 1.00 0.00 O ATOM 567 CB CYS A 41 1.882 -0.251 1.759 1.00 0.00 C ATOM 568 SG CYS A 41 3.558 -0.311 1.033 1.00 0.00 S ATOM 0 H CYS A 41 1.491 -1.617 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.161 -0.692 1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.709 0.740 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.823 -0.962 2.583 1.00 0.00 H new ATOM 573 N ALA A 42 -0.292 1.471 -0.071 1.00 0.00 N ATOM 574 CA ALA A 42 -0.443 2.582 -1.000 1.00 0.00 C ATOM 575 C ALA A 42 0.671 3.581 -0.800 1.00 0.00 C ATOM 576 O ALA A 42 1.175 3.743 0.309 1.00 0.00 O ATOM 577 CB ALA A 42 -1.779 3.275 -0.838 1.00 0.00 C ATOM 0 H ALA A 42 -0.964 1.452 0.696 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.396 2.172 -2.009 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.851 4.098 -1.550 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.583 2.563 -1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.866 3.664 0.176 1.00 0.00 H new ATOM 583 N THR A 43 1.045 4.249 -1.867 1.00 0.00 N ATOM 584 CA THR A 43 2.097 5.237 -1.802 1.00 0.00 C ATOM 585 C THR A 43 1.503 6.640 -1.840 1.00 0.00 C ATOM 586 O THR A 43 2.210 7.633 -2.018 1.00 0.00 O ATOM 587 CB THR A 43 3.084 4.985 -2.931 1.00 0.00 C ATOM 588 OG1 THR A 43 2.459 5.107 -4.200 1.00 0.00 O ATOM 589 CG2 THR A 43 3.687 3.599 -2.846 1.00 0.00 C ATOM 0 H THR A 43 0.635 4.126 -2.793 1.00 0.00 H new ATOM 0 HA THR A 43 2.640 5.155 -0.861 1.00 0.00 H new ATOM 0 HB THR A 43 3.866 5.736 -2.823 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.115 5.417 -4.859 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.387 3.456 -3.669 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.214 3.489 -1.898 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.895 2.853 -2.909 1.00 0.00 H new ATOM 597 N THR A 44 0.191 6.687 -1.639 1.00 0.00 N ATOM 598 CA THR A 44 -0.568 7.924 -1.603 1.00 0.00 C ATOM 599 C THR A 44 -1.531 7.873 -0.419 1.00 0.00 C ATOM 600 O THR A 44 -1.914 6.786 0.024 1.00 0.00 O ATOM 601 CB THR A 44 -1.341 8.127 -2.916 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.124 6.984 -3.231 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.448 8.414 -4.105 1.00 0.00 C ATOM 0 H THR A 44 -0.380 5.854 -1.495 1.00 0.00 H new ATOM 0 HA THR A 44 0.114 8.766 -1.487 1.00 0.00 H new ATOM 0 HB THR A 44 -1.972 8.998 -2.738 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.081 6.813 -4.195 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.061 8.546 -4.997 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.124 9.323 -3.920 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.237 7.579 -4.256 1.00 0.00 H new ATOM 611 N ALA A 45 -1.914 9.035 0.096 1.00 0.00 N ATOM 612 CA ALA A 45 -2.830 9.099 1.233 1.00 0.00 C ATOM 613 C ALA A 45 -4.182 8.488 0.878 1.00 0.00 C ATOM 614 O ALA A 45 -4.752 7.722 1.655 1.00 0.00 O ATOM 615 CB ALA A 45 -3.000 10.537 1.699 1.00 0.00 C ATOM 0 H ALA A 45 -1.607 9.943 -0.252 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.400 8.518 2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.685 10.566 2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.033 10.938 2.001 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.404 11.138 0.884 1.00 0.00 H new ATOM 621 N ASN A 46 -4.680 8.808 -0.306 1.00 0.00 N ATOM 622 CA ASN A 46 -5.949 8.262 -0.762 1.00 0.00 C ATOM 623 C ASN A 46 -5.715 7.438 -2.014 1.00 0.00 C ATOM 624 O ASN A 46 -5.446 7.978 -3.088 1.00 0.00 O ATOM 625 CB ASN A 46 -6.967 9.379 -1.030 1.00 0.00 C ATOM 626 CG ASN A 46 -8.335 8.855 -1.395 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.552 8.364 -2.498 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.261 8.936 -0.456 1.00 0.00 N ATOM 0 H ASN A 46 -4.227 9.440 -0.966 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.363 7.625 0.020 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.050 10.008 -0.144 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.599 10.012 -1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.201 8.582 -0.635 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.036 9.352 0.448 1.00 0.00 H new ATOM 635 N TYR A 47 -5.797 6.127 -1.866 1.00 0.00 N ATOM 636 CA TYR A 47 -5.576 5.222 -2.982 1.00 0.00 C ATOM 637 C TYR A 47 -6.795 5.184 -3.894 1.00 0.00 C ATOM 638 O TYR A 47 -6.659 5.002 -5.097 1.00 0.00 O ATOM 639 CB TYR A 47 -5.246 3.819 -2.468 1.00 0.00 C ATOM 640 CG TYR A 47 -4.758 2.870 -3.537 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.637 2.265 -4.425 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.413 2.577 -3.654 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.180 1.401 -5.397 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.956 1.715 -4.621 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.843 1.130 -5.489 1.00 0.00 C ATOM 646 OH TYR A 47 -3.393 0.271 -6.456 1.00 0.00 O ATOM 0 H TYR A 47 -6.015 5.665 -0.983 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.729 5.589 -3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.485 3.898 -1.692 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.135 3.396 -2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.694 2.474 -4.353 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.709 3.033 -2.974 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.875 0.940 -6.083 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.901 1.498 -4.698 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.429 0.395 -6.581 1.00 0.00 H new ATOM 656 N ASP A 48 -7.981 5.363 -3.315 1.00 0.00 N ATOM 657 CA ASP A 48 -9.232 5.358 -4.075 1.00 0.00 C ATOM 658 C ASP A 48 -9.147 6.249 -5.314 1.00 0.00 C ATOM 659 O ASP A 48 -9.733 5.943 -6.355 1.00 0.00 O ATOM 660 CB ASP A 48 -10.392 5.848 -3.201 1.00 0.00 C ATOM 661 CG ASP A 48 -10.880 4.813 -2.217 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.089 4.380 -1.362 1.00 0.00 O ATOM 663 OD2 ASP A 48 -12.069 4.445 -2.292 1.00 0.00 O ATOM 0 H ASP A 48 -8.103 5.515 -2.314 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.406 4.330 -4.391 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.076 6.737 -2.655 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.220 6.147 -3.844 1.00 0.00 H new ATOM 668 N ASP A 49 -8.445 7.365 -5.178 1.00 0.00 N ATOM 669 CA ASP A 49 -8.309 8.327 -6.261 1.00 0.00 C ATOM 670 C ASP A 49 -7.004 8.186 -7.044 1.00 0.00 C ATOM 671 O ASP A 49 -7.024 8.048 -8.267 1.00 0.00 O ATOM 672 CB ASP A 49 -8.408 9.746 -5.696 1.00 0.00 C ATOM 673 CG ASP A 49 -9.839 10.186 -5.487 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.598 9.460 -4.817 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.205 11.264 -5.986 1.00 0.00 O ATOM 0 H ASP A 49 -7.958 7.627 -4.321 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.119 8.125 -6.961 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.874 9.794 -4.747 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.913 10.440 -6.376 1.00 0.00 H new ATOM 680 N ASP A 50 -5.873 8.283 -6.346 1.00 0.00 N ATOM 681 CA ASP A 50 -4.553 8.235 -6.990 1.00 0.00 C ATOM 682 C ASP A 50 -4.134 6.839 -7.459 1.00 0.00 C ATOM 683 O ASP A 50 -3.371 6.724 -8.419 1.00 0.00 O ATOM 684 CB ASP A 50 -3.486 8.805 -6.055 1.00 0.00 C ATOM 685 CG ASP A 50 -3.689 10.278 -5.778 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.567 10.623 -4.962 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.986 11.095 -6.402 1.00 0.00 O ATOM 0 H ASP A 50 -5.840 8.396 -5.333 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.641 8.846 -7.888 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.501 8.256 -5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.501 8.654 -6.497 1.00 0.00 H new ATOM 692 N ARG A 51 -4.640 5.802 -6.802 1.00 0.00 N ATOM 693 CA ARG A 51 -4.347 4.409 -7.150 1.00 0.00 C ATOM 694 C ARG A 51 -2.877 4.112 -7.444 1.00 0.00 C ATOM 695 O ARG A 51 -2.552 3.447 -8.430 1.00 0.00 O ATOM 696 CB ARG A 51 -5.230 3.981 -8.304 1.00 0.00 C ATOM 697 CG ARG A 51 -6.679 4.227 -7.985 1.00 0.00 C ATOM 698 CD ARG A 51 -7.554 3.066 -8.366 1.00 0.00 C ATOM 699 NE ARG A 51 -7.695 2.918 -9.811 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.609 2.130 -10.375 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.480 1.483 -9.609 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.689 2.021 -11.691 1.00 0.00 N ATOM 0 H ARG A 51 -5.270 5.901 -6.006 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.569 3.821 -6.260 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.952 4.530 -9.204 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.074 2.923 -8.515 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.785 4.424 -6.918 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.017 5.121 -8.509 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.136 2.149 -7.950 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.540 3.198 -7.920 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.064 3.442 -10.417 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.446 1.591 -8.595 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.182 0.878 -10.034 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.046 2.544 -12.286 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.393 1.414 -12.111 1.00 0.00 H new ATOM 716 N LYS A 52 -2.000 4.550 -6.552 1.00 0.00 N ATOM 717 CA LYS A 52 -0.582 4.271 -6.676 1.00 0.00 C ATOM 718 C LYS A 52 -0.173 3.387 -5.516 1.00 0.00 C ATOM 719 O LYS A 52 -0.401 3.725 -4.354 1.00 0.00 O ATOM 720 CB LYS A 52 0.247 5.550 -6.725 1.00 0.00 C ATOM 721 CG LYS A 52 0.239 6.196 -8.102 1.00 0.00 C ATOM 722 CD LYS A 52 1.034 7.490 -8.134 1.00 0.00 C ATOM 723 CE LYS A 52 1.027 8.108 -9.525 1.00 0.00 C ATOM 724 NZ LYS A 52 1.557 7.173 -10.560 1.00 0.00 N ATOM 0 H LYS A 52 -2.250 5.102 -5.732 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.393 3.756 -7.618 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.140 6.258 -5.992 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.274 5.325 -6.439 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.653 5.499 -8.831 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.790 6.396 -8.401 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.613 8.196 -7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.061 7.296 -7.825 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.009 8.398 -9.787 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.626 9.018 -9.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.773 7.703 -11.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.424 6.720 -10.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.845 6.444 -10.767 1.00 0.00 H new ATOM 738 N TRP A 53 0.344 2.217 -5.836 1.00 0.00 N ATOM 739 CA TRP A 53 0.680 1.243 -4.814 1.00 0.00 C ATOM 740 C TRP A 53 2.102 0.702 -4.916 1.00 0.00 C ATOM 741 O TRP A 53 2.835 0.967 -5.874 1.00 0.00 O ATOM 742 CB TRP A 53 -0.324 0.108 -4.917 1.00 0.00 C ATOM 743 CG TRP A 53 -0.239 -0.656 -6.191 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.517 -0.239 -7.461 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.181 -1.988 -6.289 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.305 -1.273 -8.343 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.132 -2.364 -7.638 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.587 -2.891 -5.337 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.486 -3.641 -8.059 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.948 -4.157 -5.742 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.895 -4.526 -7.096 1.00 0.00 C ATOM 0 H TRP A 53 0.540 1.918 -6.791 1.00 0.00 H new ATOM 0 HA TRP A 53 0.634 1.741 -3.845 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.171 -0.577 -4.083 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.330 0.515 -4.815 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.852 0.751 -7.732 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.449 -1.234 -9.352 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.622 -2.614 -4.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.441 -3.923 -9.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.277 -4.877 -5.007 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.182 -5.527 -7.384 1.00 0.00 H new ATOM 762 N GLY A 54 2.449 -0.071 -3.894 1.00 0.00 N ATOM 763 CA GLY A 54 3.751 -0.706 -3.770 1.00 0.00 C ATOM 764 C GLY A 54 3.686 -1.810 -2.730 1.00 0.00 C ATOM 765 O GLY A 54 2.979 -1.664 -1.746 1.00 0.00 O ATOM 0 H GLY A 54 1.822 -0.276 -3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.059 -1.117 -4.732 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.500 0.032 -3.484 1.00 0.00 H new ATOM 769 N PHE A 55 4.400 -2.908 -2.938 1.00 0.00 N ATOM 770 CA PHE A 55 4.394 -4.031 -2.003 1.00 0.00 C ATOM 771 C PHE A 55 4.906 -3.624 -0.621 1.00 0.00 C ATOM 772 O PHE A 55 5.675 -2.672 -0.488 1.00 0.00 O ATOM 773 CB PHE A 55 5.259 -5.169 -2.549 1.00 0.00 C ATOM 774 CG PHE A 55 4.622 -5.990 -3.634 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.293 -5.821 -3.975 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.362 -6.954 -4.301 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.716 -6.593 -4.967 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.789 -7.728 -5.292 1.00 0.00 C ATOM 779 CZ PHE A 55 3.462 -7.548 -5.625 1.00 0.00 C ATOM 0 H PHE A 55 4.997 -3.048 -3.753 1.00 0.00 H new ATOM 0 HA PHE A 55 3.361 -4.363 -1.897 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.188 -4.747 -2.932 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.526 -5.830 -1.724 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.699 -5.079 -3.462 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.400 -7.102 -4.043 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.678 -6.447 -5.227 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.379 -8.473 -5.805 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.010 -8.152 -6.397 1.00 0.00 H new ATOM 789 N CYS A 56 4.476 -4.371 0.391 1.00 0.00 N ATOM 790 CA CYS A 56 4.876 -4.137 1.775 1.00 0.00 C ATOM 791 C CYS A 56 6.366 -4.432 1.931 1.00 0.00 C ATOM 792 O CYS A 56 6.797 -5.569 1.750 1.00 0.00 O ATOM 793 CB CYS A 56 4.051 -5.039 2.701 1.00 0.00 C ATOM 794 SG CYS A 56 4.147 -4.610 4.469 1.00 0.00 S ATOM 0 H CYS A 56 3.838 -5.158 0.274 1.00 0.00 H new ATOM 0 HA CYS A 56 4.695 -3.096 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.008 -5.000 2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.384 -6.069 2.573 1.00 0.00 H new ATOM 799 N PRO A 57 7.181 -3.406 2.222 1.00 0.00 N ATOM 800 CA PRO A 57 8.637 -3.554 2.353 1.00 0.00 C ATOM 801 C PRO A 57 9.104 -4.022 3.714 1.00 0.00 C ATOM 802 O PRO A 57 10.304 -4.101 3.986 1.00 0.00 O ATOM 803 CB PRO A 57 9.120 -2.148 2.086 1.00 0.00 C ATOM 804 CG PRO A 57 8.074 -1.324 2.728 1.00 0.00 C ATOM 805 CD PRO A 57 6.771 -2.001 2.403 1.00 0.00 C ATOM 0 HA PRO A 57 9.022 -4.321 1.680 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.103 -1.967 2.521 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.201 -1.942 1.019 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.227 -1.265 3.806 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.091 -0.303 2.348 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.044 -1.890 3.207 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.314 -1.592 1.502 1.00 0.00 H new ATOM 813 N ASP A 58 8.154 -4.334 4.543 1.00 0.00 N ATOM 814 CA ASP A 58 8.429 -4.811 5.897 1.00 0.00 C ATOM 815 C ASP A 58 7.424 -5.881 6.304 1.00 0.00 C ATOM 816 O ASP A 58 6.340 -5.574 6.799 1.00 0.00 O ATOM 817 CB ASP A 58 8.396 -3.650 6.896 1.00 0.00 C ATOM 818 CG ASP A 58 9.132 -3.975 8.174 1.00 0.00 C ATOM 819 OD1 ASP A 58 10.355 -4.208 8.112 1.00 0.00 O ATOM 820 OD2 ASP A 58 8.494 -3.998 9.241 1.00 0.00 O ATOM 0 H ASP A 58 7.162 -4.271 4.316 1.00 0.00 H new ATOM 0 HA ASP A 58 9.427 -5.249 5.905 1.00 0.00 H new ATOM 0 HB2 ASP A 58 8.840 -2.766 6.438 1.00 0.00 H new ATOM 0 HB3 ASP A 58 7.360 -3.402 7.128 1.00 0.00 H new ATOM 825 N GLN A 59 7.789 -7.140 6.086 1.00 0.00 N ATOM 826 CA GLN A 59 6.920 -8.264 6.422 1.00 0.00 C ATOM 827 C GLN A 59 7.623 -9.232 7.363 1.00 0.00 C ATOM 828 O GLN A 59 7.319 -10.427 7.378 1.00 0.00 O ATOM 829 CB GLN A 59 6.489 -9.004 5.154 1.00 0.00 C ATOM 830 CG GLN A 59 5.742 -8.136 4.165 1.00 0.00 C ATOM 831 CD GLN A 59 5.234 -8.921 2.976 1.00 0.00 C ATOM 832 OE1 GLN A 59 3.919 -9.043 2.870 1.00 0.00 O flip ATOM 833 NE2 GLN A 59 6.014 -9.426 2.168 1.00 0.00 N flip ATOM 0 H GLN A 59 8.684 -7.409 5.677 1.00 0.00 H new ATOM 0 HA GLN A 59 6.038 -7.866 6.923 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.373 -9.416 4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 59 5.857 -9.847 5.433 1.00 0.00 H new ATOM 0 HG2 GLN A 59 4.901 -7.659 4.668 1.00 0.00 H new ATOM 0 HG3 GLN A 59 6.399 -7.339 3.817 1.00 0.00 H new ATOM 0 HE21 GLN A 59 7.020 -9.307 2.288 1.00 0.00 H new ATOM 0 HE22 GLN A 59 5.654 -9.963 1.379 1.00 0.00 H new ATOM 842 N GLY A 60 8.557 -8.718 8.146 1.00 0.00 N ATOM 843 CA GLY A 60 9.282 -9.558 9.074 1.00 0.00 C ATOM 844 C GLY A 60 10.070 -8.749 10.079 1.00 0.00 C ATOM 845 O GLY A 60 9.961 -7.506 10.059 1.00 0.00 O ATOM 0 H GLY A 60 8.826 -7.734 8.156 1.00 0.00 H new ATOM 0 HA2 GLY A 60 8.580 -10.205 9.601 1.00 0.00 H new ATOM 0 HA3 GLY A 60 9.960 -10.207 8.520 1.00 0.00 H new TER 849 GLY A 60