USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=17 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 10 SER OG : rot 87:sc= 0.786 USER MOD Set 1.2: A 43 THR OG1 : rot -148:sc= 0.585 USER MOD Single : A 1 SER N :NH3+ 145:sc= 0.111 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0394 USER MOD Single : A 3 MET CE :methyl -173:sc= -0.706 (180deg=-0.756) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -81:sc= 1.21 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.101 F(o=-0.62,f=-0.1) USER MOD Single : A 20 THR OG1 : rot 180:sc=-0.000661 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 85:sc= 0.0208 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 140:sc= 0.19 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 98:sc= 0.678 USER MOD Single : A 46 ASN : amide:sc= 0.421 K(o=0.42,f=-4.5!) USER MOD Single : A 47 TYR OH : rot 37:sc= 1.68 USER MOD Single : A 52 LYS NZ :NH3+ -142:sc= 1.25 (180deg=0.122) USER MOD Single : A 59 GLN : amide:sc= -2.07! C(o=-2.1!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.691 6.043 9.915 1.00 0.00 N ATOM 2 CA SER A 1 13.623 6.534 8.521 1.00 0.00 C ATOM 3 C SER A 1 12.438 5.914 7.785 1.00 0.00 C ATOM 4 O SER A 1 11.872 4.921 8.240 1.00 0.00 O ATOM 5 CB SER A 1 14.933 6.174 7.818 1.00 0.00 C ATOM 6 OG SER A 1 16.056 6.668 8.540 1.00 0.00 O ATOM 0 H1 SER A 1 14.686 5.951 10.203 1.00 0.00 H new ATOM 0 H2 SER A 1 13.209 6.717 10.544 1.00 0.00 H new ATOM 0 H3 SER A 1 13.225 5.115 9.979 1.00 0.00 H new ATOM 0 HA SER A 1 13.483 7.615 8.520 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.009 5.091 7.717 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.934 6.589 6.810 1.00 0.00 H new ATOM 0 HG SER A 1 16.880 6.423 8.070 1.00 0.00 H new ATOM 12 N TRP A 2 12.077 6.491 6.646 1.00 0.00 N ATOM 13 CA TRP A 2 10.968 5.974 5.853 1.00 0.00 C ATOM 14 C TRP A 2 11.438 4.808 4.989 1.00 0.00 C ATOM 15 O TRP A 2 12.392 4.938 4.225 1.00 0.00 O ATOM 16 CB TRP A 2 10.366 7.071 4.971 1.00 0.00 C ATOM 17 CG TRP A 2 9.690 8.163 5.737 1.00 0.00 C ATOM 18 CD1 TRP A 2 8.672 8.021 6.628 1.00 0.00 C ATOM 19 CD2 TRP A 2 9.975 9.564 5.671 1.00 0.00 C ATOM 20 NE1 TRP A 2 8.305 9.248 7.124 1.00 0.00 N ATOM 21 CE2 TRP A 2 9.090 10.212 6.553 1.00 0.00 C ATOM 22 CE3 TRP A 2 10.890 10.332 4.953 1.00 0.00 C ATOM 23 CZ2 TRP A 2 9.098 11.589 6.739 1.00 0.00 C ATOM 24 CZ3 TRP A 2 10.898 11.701 5.138 1.00 0.00 C ATOM 25 CH2 TRP A 2 10.006 12.316 6.023 1.00 0.00 C ATOM 0 H TRP A 2 12.533 7.314 6.252 1.00 0.00 H new ATOM 0 HA TRP A 2 10.196 5.623 6.538 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.156 7.506 4.359 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.646 6.620 4.288 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.219 7.081 6.905 1.00 0.00 H new ATOM 0 HE1 TRP A 2 7.566 9.414 7.808 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.580 9.866 4.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.412 12.066 7.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.605 12.307 4.590 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.036 13.389 6.143 1.00 0.00 H new ATOM 36 N MET A 3 10.769 3.671 5.119 1.00 0.00 N ATOM 37 CA MET A 3 11.128 2.481 4.355 1.00 0.00 C ATOM 38 C MET A 3 10.502 2.499 2.968 1.00 0.00 C ATOM 39 O MET A 3 9.311 2.774 2.820 1.00 0.00 O ATOM 40 CB MET A 3 10.687 1.225 5.105 1.00 0.00 C ATOM 41 CG MET A 3 11.333 1.075 6.472 1.00 0.00 C ATOM 42 SD MET A 3 10.760 -0.385 7.352 1.00 0.00 S ATOM 43 CE MET A 3 9.035 0.031 7.600 1.00 0.00 C ATOM 0 H MET A 3 9.974 3.546 5.746 1.00 0.00 H new ATOM 0 HA MET A 3 12.212 2.475 4.237 1.00 0.00 H new ATOM 0 HB2 MET A 3 9.604 1.245 5.224 1.00 0.00 H new ATOM 0 HB3 MET A 3 10.925 0.349 4.502 1.00 0.00 H new ATOM 0 HG2 MET A 3 12.415 1.022 6.354 1.00 0.00 H new ATOM 0 HG3 MET A 3 11.120 1.962 7.069 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.569 -0.717 8.241 1.00 0.00 H new ATOM 0 HE2 MET A 3 8.961 1.010 8.073 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.524 0.054 6.637 1.00 0.00 H new ATOM 53 N SER A 4 11.307 2.185 1.959 1.00 0.00 N ATOM 54 CA SER A 4 10.833 2.151 0.581 1.00 0.00 C ATOM 55 C SER A 4 9.936 0.937 0.358 1.00 0.00 C ATOM 56 O SER A 4 9.972 -0.022 1.130 1.00 0.00 O ATOM 57 CB SER A 4 12.017 2.108 -0.379 1.00 0.00 C ATOM 58 OG SER A 4 12.977 3.101 -0.046 1.00 0.00 O ATOM 0 H SER A 4 12.293 1.950 2.070 1.00 0.00 H new ATOM 0 HA SER A 4 10.253 3.054 0.390 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.481 1.122 -0.346 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.668 2.262 -1.400 1.00 0.00 H new ATOM 0 HG SER A 4 13.728 3.054 -0.674 1.00 0.00 H new ATOM 64 N THR A 5 9.129 0.977 -0.690 1.00 0.00 N ATOM 65 CA THR A 5 8.228 -0.117 -0.986 1.00 0.00 C ATOM 66 C THR A 5 8.789 -1.072 -2.031 1.00 0.00 C ATOM 67 O THR A 5 9.691 -0.732 -2.802 1.00 0.00 O ATOM 68 CB THR A 5 6.890 0.434 -1.471 1.00 0.00 C ATOM 69 OG1 THR A 5 7.081 1.479 -2.411 1.00 0.00 O ATOM 70 CG2 THR A 5 6.024 0.970 -0.359 1.00 0.00 C ATOM 0 H THR A 5 9.082 1.756 -1.347 1.00 0.00 H new ATOM 0 HA THR A 5 8.096 -0.682 -0.063 1.00 0.00 H new ATOM 0 HB THR A 5 6.382 -0.416 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.267 2.316 -1.936 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.089 1.345 -0.775 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.810 0.172 0.353 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.546 1.780 0.150 1.00 0.00 H new ATOM 78 N VAL A 6 8.195 -2.250 -2.074 1.00 0.00 N ATOM 79 CA VAL A 6 8.545 -3.274 -3.042 1.00 0.00 C ATOM 80 C VAL A 6 7.380 -3.375 -3.989 1.00 0.00 C ATOM 81 O VAL A 6 6.531 -2.489 -3.994 1.00 0.00 O ATOM 82 CB VAL A 6 8.766 -4.661 -2.385 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.995 -5.348 -2.956 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.857 -4.551 -0.871 1.00 0.00 C ATOM 0 H VAL A 6 7.450 -2.526 -1.434 1.00 0.00 H new ATOM 0 HA VAL A 6 9.478 -3.000 -3.535 1.00 0.00 H new ATOM 0 HB VAL A 6 7.898 -5.277 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.125 -6.318 -2.477 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.868 -5.488 -4.030 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.875 -4.732 -2.772 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.012 -5.541 -0.443 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.693 -3.905 -0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.931 -4.128 -0.481 1.00 0.00 H new ATOM 94 N GLY A 7 7.327 -4.462 -4.741 1.00 0.00 N ATOM 95 CA GLY A 7 6.218 -4.706 -5.663 1.00 0.00 C ATOM 96 C GLY A 7 5.678 -3.433 -6.292 1.00 0.00 C ATOM 97 O GLY A 7 6.431 -2.667 -6.892 1.00 0.00 O ATOM 0 H GLY A 7 8.038 -5.194 -4.735 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.550 -5.382 -6.451 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.413 -5.211 -5.129 1.00 0.00 H new ATOM 101 N GLY A 8 4.378 -3.205 -6.073 1.00 0.00 N ATOM 102 CA GLY A 8 3.679 -2.005 -6.531 1.00 0.00 C ATOM 103 C GLY A 8 4.219 -1.363 -7.793 1.00 0.00 C ATOM 104 O GLY A 8 4.517 -2.038 -8.784 1.00 0.00 O ATOM 0 H GLY A 8 3.778 -3.857 -5.567 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.632 -2.259 -6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.706 -1.265 -5.731 1.00 0.00 H new ATOM 108 N ASN A 9 4.332 -0.043 -7.739 1.00 0.00 N ATOM 109 CA ASN A 9 4.840 0.743 -8.851 1.00 0.00 C ATOM 110 C ASN A 9 5.653 1.908 -8.310 1.00 0.00 C ATOM 111 O ASN A 9 6.623 2.337 -8.932 1.00 0.00 O ATOM 112 CB ASN A 9 3.689 1.233 -9.739 1.00 0.00 C ATOM 113 CG ASN A 9 2.811 2.266 -9.076 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.788 1.788 -8.413 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 3.073 3.466 -9.129 1.00 0.00 N flip ATOM 0 H ASN A 9 4.074 0.511 -6.923 1.00 0.00 H new ATOM 0 HA ASN A 9 5.486 0.120 -9.470 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.102 1.654 -10.655 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.076 0.379 -10.029 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.882 3.788 -9.660 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.481 4.139 -8.642 1.00 0.00 H new ATOM 122 N SER A 10 5.250 2.399 -7.134 1.00 0.00 N ATOM 123 CA SER A 10 5.940 3.508 -6.480 1.00 0.00 C ATOM 124 C SER A 10 7.414 3.171 -6.266 1.00 0.00 C ATOM 125 O SER A 10 8.293 3.777 -6.879 1.00 0.00 O ATOM 126 CB SER A 10 5.278 3.818 -5.135 1.00 0.00 C ATOM 127 OG SER A 10 3.866 3.847 -5.260 1.00 0.00 O ATOM 0 H SER A 10 4.447 2.043 -6.617 1.00 0.00 H new ATOM 0 HA SER A 10 5.872 4.385 -7.124 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.567 3.065 -4.401 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.634 4.779 -4.763 1.00 0.00 H new ATOM 0 HG SER A 10 3.508 2.942 -5.141 1.00 0.00 H new ATOM 133 N GLY A 11 7.671 2.192 -5.400 1.00 0.00 N ATOM 134 CA GLY A 11 9.033 1.775 -5.121 1.00 0.00 C ATOM 135 C GLY A 11 9.799 2.769 -4.271 1.00 0.00 C ATOM 136 O GLY A 11 10.085 2.507 -3.102 1.00 0.00 O ATOM 0 H GLY A 11 6.955 1.679 -4.885 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.014 0.811 -4.613 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.562 1.629 -6.063 1.00 0.00 H new ATOM 140 N GLY A 12 10.132 3.913 -4.860 1.00 0.00 N ATOM 141 CA GLY A 12 10.869 4.933 -4.142 1.00 0.00 C ATOM 142 C GLY A 12 10.052 5.613 -3.067 1.00 0.00 C ATOM 143 O GLY A 12 10.602 6.322 -2.226 1.00 0.00 O ATOM 0 H GLY A 12 9.903 4.151 -5.825 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.752 4.483 -3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.222 5.683 -4.850 1.00 0.00 H new ATOM 147 N ALA A 13 8.744 5.409 -3.079 1.00 0.00 N ATOM 148 CA ALA A 13 7.888 6.025 -2.080 1.00 0.00 C ATOM 149 C ALA A 13 7.613 5.065 -0.931 1.00 0.00 C ATOM 150 O ALA A 13 7.431 3.865 -1.145 1.00 0.00 O ATOM 151 CB ALA A 13 6.585 6.493 -2.699 1.00 0.00 C ATOM 0 H ALA A 13 8.257 4.828 -3.762 1.00 0.00 H new ATOM 0 HA ALA A 13 8.413 6.894 -1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.961 6.951 -1.931 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.795 7.224 -3.479 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.061 5.641 -3.132 1.00 0.00 H new ATOM 157 N PRO A 14 7.592 5.584 0.305 1.00 0.00 N ATOM 158 CA PRO A 14 7.343 4.780 1.501 1.00 0.00 C ATOM 159 C PRO A 14 5.853 4.612 1.800 1.00 0.00 C ATOM 160 O PRO A 14 5.010 5.332 1.257 1.00 0.00 O ATOM 161 CB PRO A 14 8.016 5.590 2.609 1.00 0.00 C ATOM 162 CG PRO A 14 8.063 7.008 2.123 1.00 0.00 C ATOM 163 CD PRO A 14 7.824 6.999 0.630 1.00 0.00 C ATOM 0 HA PRO A 14 7.724 3.764 1.394 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.455 5.516 3.540 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.019 5.215 2.811 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.305 7.609 2.626 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.030 7.457 2.351 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.965 7.614 0.361 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.682 7.396 0.088 1.00 0.00 H new ATOM 171 N CYS A 15 5.529 3.665 2.679 1.00 0.00 N ATOM 172 CA CYS A 15 4.137 3.429 3.052 1.00 0.00 C ATOM 173 C CYS A 15 3.646 4.580 3.921 1.00 0.00 C ATOM 174 O CYS A 15 4.281 4.921 4.920 1.00 0.00 O ATOM 175 CB CYS A 15 3.976 2.126 3.841 1.00 0.00 C ATOM 176 SG CYS A 15 4.931 0.712 3.206 1.00 0.00 S ATOM 0 H CYS A 15 6.204 3.055 3.141 1.00 0.00 H new ATOM 0 HA CYS A 15 3.555 3.355 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.270 2.307 4.875 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.920 1.855 3.853 1.00 0.00 H new ATOM 181 N VAL A 16 2.526 5.176 3.554 1.00 0.00 N ATOM 182 CA VAL A 16 1.990 6.286 4.325 1.00 0.00 C ATOM 183 C VAL A 16 0.822 5.836 5.191 1.00 0.00 C ATOM 184 O VAL A 16 -0.292 5.669 4.701 1.00 0.00 O ATOM 185 CB VAL A 16 1.542 7.447 3.413 1.00 0.00 C ATOM 186 CG1 VAL A 16 1.115 8.650 4.240 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.660 7.828 2.457 1.00 0.00 C ATOM 0 H VAL A 16 1.974 4.915 2.737 1.00 0.00 H new ATOM 0 HA VAL A 16 2.793 6.643 4.969 1.00 0.00 H new ATOM 0 HB VAL A 16 0.683 7.114 2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.803 9.456 3.576 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.283 8.370 4.886 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.952 8.987 4.851 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.330 8.648 1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.535 8.141 3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.918 6.969 1.838 1.00 0.00 H new ATOM 197 N PHE A 17 1.083 5.643 6.478 1.00 0.00 N ATOM 198 CA PHE A 17 0.050 5.219 7.403 1.00 0.00 C ATOM 199 C PHE A 17 -0.423 6.387 8.255 1.00 0.00 C ATOM 200 O PHE A 17 0.369 7.239 8.651 1.00 0.00 O ATOM 201 CB PHE A 17 0.557 4.120 8.327 1.00 0.00 C ATOM 202 CG PHE A 17 1.034 2.886 7.630 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.196 2.145 6.819 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.334 2.471 7.801 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.662 1.005 6.185 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.811 1.337 7.179 1.00 0.00 C ATOM 207 CZ PHE A 17 1.974 0.596 6.363 1.00 0.00 C ATOM 0 H PHE A 17 2.002 5.774 6.901 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.778 4.837 6.806 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.373 4.519 8.929 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.242 3.846 9.015 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.829 2.457 6.679 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.994 3.045 8.435 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.001 0.433 5.550 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.835 1.028 7.328 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.340 -0.292 5.870 1.00 0.00 H new ATOM 217 N PRO A 18 -1.725 6.429 8.558 1.00 0.00 N ATOM 218 CA PRO A 18 -2.670 5.426 8.093 1.00 0.00 C ATOM 219 C PRO A 18 -3.194 5.728 6.701 1.00 0.00 C ATOM 220 O PRO A 18 -3.572 6.864 6.401 1.00 0.00 O ATOM 221 CB PRO A 18 -3.803 5.522 9.104 1.00 0.00 C ATOM 222 CG PRO A 18 -3.762 6.923 9.630 1.00 0.00 C ATOM 223 CD PRO A 18 -2.375 7.468 9.372 1.00 0.00 C ATOM 0 HA PRO A 18 -2.213 4.439 8.023 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.764 5.308 8.636 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.672 4.798 9.908 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.513 7.539 9.137 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.987 6.938 10.696 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.413 8.421 8.845 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.835 7.640 10.303 1.00 0.00 H new ATOM 231 N PHE A 19 -3.258 4.713 5.858 1.00 0.00 N ATOM 232 CA PHE A 19 -3.793 4.928 4.526 1.00 0.00 C ATOM 233 C PHE A 19 -5.204 4.394 4.463 1.00 0.00 C ATOM 234 O PHE A 19 -5.782 4.055 5.491 1.00 0.00 O ATOM 235 CB PHE A 19 -2.905 4.361 3.402 1.00 0.00 C ATOM 236 CG PHE A 19 -2.750 2.867 3.335 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.908 2.198 4.198 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.423 2.141 2.365 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.737 0.830 4.097 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.260 0.777 2.263 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.413 0.120 3.128 1.00 0.00 C ATOM 0 H PHE A 19 -2.957 3.760 6.062 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.806 6.003 4.345 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.309 4.702 2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.912 4.799 3.503 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.377 2.748 4.960 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.084 2.651 1.680 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.073 0.317 4.778 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.796 0.224 1.506 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.279 -0.949 3.047 1.00 0.00 H new ATOM 251 N THR A 20 -5.787 4.358 3.287 1.00 0.00 N ATOM 252 CA THR A 20 -7.157 3.897 3.168 1.00 0.00 C ATOM 253 C THR A 20 -7.388 3.154 1.865 1.00 0.00 C ATOM 254 O THR A 20 -7.091 3.662 0.781 1.00 0.00 O ATOM 255 CB THR A 20 -8.107 5.096 3.282 1.00 0.00 C ATOM 256 OG1 THR A 20 -7.992 5.707 4.557 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.565 4.757 3.068 1.00 0.00 C ATOM 0 H THR A 20 -5.346 4.637 2.411 1.00 0.00 H new ATOM 0 HA THR A 20 -7.356 3.194 3.977 1.00 0.00 H new ATOM 0 HB THR A 20 -7.798 5.769 2.482 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.604 6.470 4.610 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.167 5.661 3.166 1.00 0.00 H new ATOM 0 HG22 THR A 20 -9.699 4.338 2.071 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.882 4.027 3.813 1.00 0.00 H new ATOM 265 N PHE A 21 -7.932 1.953 1.992 1.00 0.00 N ATOM 266 CA PHE A 21 -8.242 1.119 0.847 1.00 0.00 C ATOM 267 C PHE A 21 -9.635 0.551 1.038 1.00 0.00 C ATOM 268 O PHE A 21 -10.004 0.186 2.154 1.00 0.00 O ATOM 269 CB PHE A 21 -7.218 0.003 0.718 1.00 0.00 C ATOM 270 CG PHE A 21 -7.174 -0.664 -0.633 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.661 -0.046 -1.773 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.624 -1.926 -0.758 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.591 -0.680 -3.000 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.561 -2.564 -1.977 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.043 -1.939 -3.103 1.00 0.00 C ATOM 0 H PHE A 21 -8.169 1.532 2.890 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.208 1.708 -0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.231 0.408 0.939 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.429 -0.753 1.474 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.099 0.939 -1.703 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.235 -2.422 0.119 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.968 -0.185 -3.883 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.134 -3.553 -2.048 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.992 -2.433 -4.062 1.00 0.00 H new ATOM 285 N LEU A 22 -10.375 0.441 -0.056 1.00 0.00 N ATOM 286 CA LEU A 22 -11.710 -0.093 -0.084 1.00 0.00 C ATOM 287 C LEU A 22 -12.571 0.384 1.094 1.00 0.00 C ATOM 288 O LEU A 22 -13.419 -0.358 1.592 1.00 0.00 O ATOM 289 CB LEU A 22 -11.571 -1.585 -0.129 1.00 0.00 C ATOM 290 CG LEU A 22 -10.846 -2.143 -1.359 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.672 -1.121 -2.469 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.548 -2.767 -0.937 1.00 0.00 C ATOM 0 H LEU A 22 -10.042 0.734 -0.975 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.244 0.270 -0.962 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.037 -1.910 0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.566 -2.027 -0.084 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.477 -2.916 -1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.152 -1.581 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.650 -0.769 -2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.089 -0.278 -2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.033 -3.163 -1.812 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.922 -2.015 -0.457 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.745 -3.577 -0.234 1.00 0.00 H new ATOM 304 N GLY A 23 -12.362 1.637 1.514 1.00 0.00 N ATOM 305 CA GLY A 23 -13.146 2.204 2.603 1.00 0.00 C ATOM 306 C GLY A 23 -12.557 2.001 3.993 1.00 0.00 C ATOM 307 O GLY A 23 -13.065 2.570 4.962 1.00 0.00 O ATOM 0 H GLY A 23 -11.664 2.267 1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.264 3.273 2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.143 1.765 2.580 1.00 0.00 H new ATOM 311 N ASN A 24 -11.516 1.184 4.125 1.00 0.00 N ATOM 312 CA ASN A 24 -10.933 0.925 5.433 1.00 0.00 C ATOM 313 C ASN A 24 -9.578 1.598 5.605 1.00 0.00 C ATOM 314 O ASN A 24 -8.747 1.579 4.698 1.00 0.00 O ATOM 315 CB ASN A 24 -10.784 -0.580 5.621 1.00 0.00 C ATOM 316 CG ASN A 24 -12.116 -1.289 5.645 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.881 -1.175 6.602 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.412 -2.003 4.572 1.00 0.00 N ATOM 0 H ASN A 24 -11.065 0.696 3.351 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.601 1.343 6.186 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.173 -0.986 4.814 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.253 -0.777 6.553 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.307 -2.489 4.513 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.745 -2.068 3.803 1.00 0.00 H new ATOM 325 N LYS A 25 -9.355 2.174 6.780 1.00 0.00 N ATOM 326 CA LYS A 25 -8.110 2.823 7.096 1.00 0.00 C ATOM 327 C LYS A 25 -7.079 1.765 7.469 1.00 0.00 C ATOM 328 O LYS A 25 -7.317 0.960 8.372 1.00 0.00 O ATOM 329 CB LYS A 25 -8.341 3.760 8.266 1.00 0.00 C ATOM 330 CG LYS A 25 -9.395 4.826 8.008 1.00 0.00 C ATOM 331 CD LYS A 25 -9.677 5.637 9.258 1.00 0.00 C ATOM 332 CE LYS A 25 -8.497 6.524 9.637 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.642 7.090 11.009 1.00 0.00 N ATOM 0 H LYS A 25 -10.040 2.199 7.535 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.744 3.390 6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.638 3.173 9.135 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.400 4.248 8.518 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.058 5.488 7.211 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.315 4.354 7.663 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.560 6.256 9.098 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.905 4.964 10.084 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.575 5.945 9.579 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.409 7.337 8.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.819 7.687 11.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.508 7.664 11.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.700 6.315 11.700 1.00 0.00 H new ATOM 347 N TYR A 26 -5.955 1.737 6.775 1.00 0.00 N ATOM 348 CA TYR A 26 -4.939 0.745 7.053 1.00 0.00 C ATOM 349 C TYR A 26 -3.761 1.368 7.773 1.00 0.00 C ATOM 350 O TYR A 26 -3.043 2.212 7.233 1.00 0.00 O ATOM 351 CB TYR A 26 -4.492 0.079 5.761 1.00 0.00 C ATOM 352 CG TYR A 26 -5.603 -0.648 5.028 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.831 -0.887 5.625 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.419 -1.095 3.733 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.834 -1.544 4.952 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.418 -1.753 3.056 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.625 -1.975 3.668 1.00 0.00 C ATOM 358 OH TYR A 26 -8.630 -2.621 2.989 1.00 0.00 O ATOM 0 H TYR A 26 -5.726 2.385 6.021 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.366 -0.016 7.707 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.069 0.836 5.101 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.694 -0.629 5.986 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.003 -0.551 6.637 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.472 -0.924 3.243 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.784 -1.720 5.434 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.253 -2.094 2.045 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.224 -1.959 2.577 1.00 0.00 H new ATOM 368 N GLU A 27 -3.588 0.932 9.000 1.00 0.00 N ATOM 369 CA GLU A 27 -2.519 1.395 9.863 1.00 0.00 C ATOM 370 C GLU A 27 -1.273 0.576 9.629 1.00 0.00 C ATOM 371 O GLU A 27 -0.153 1.028 9.869 1.00 0.00 O ATOM 372 CB GLU A 27 -2.973 1.247 11.302 1.00 0.00 C ATOM 373 CG GLU A 27 -4.289 1.942 11.589 1.00 0.00 C ATOM 374 CD GLU A 27 -4.118 3.427 11.791 1.00 0.00 C ATOM 375 OE1 GLU A 27 -2.960 3.893 11.824 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.136 4.127 11.931 1.00 0.00 O ATOM 0 H GLU A 27 -4.193 0.236 9.435 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.289 2.438 9.647 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.070 0.187 11.538 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.205 1.651 11.962 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.978 1.767 10.763 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.741 1.506 12.480 1.00 0.00 H new ATOM 383 N SER A 28 -1.489 -0.627 9.149 1.00 0.00 N ATOM 384 CA SER A 28 -0.421 -1.539 8.846 1.00 0.00 C ATOM 385 C SER A 28 -0.531 -1.933 7.386 1.00 0.00 C ATOM 386 O SER A 28 -1.364 -1.388 6.654 1.00 0.00 O ATOM 387 CB SER A 28 -0.514 -2.763 9.752 1.00 0.00 C ATOM 388 OG SER A 28 -1.859 -3.193 9.902 1.00 0.00 O ATOM 0 H SER A 28 -2.419 -0.999 8.958 1.00 0.00 H new ATOM 0 HA SER A 28 0.546 -1.068 9.020 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.085 -3.573 9.335 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.094 -2.527 10.730 1.00 0.00 H new ATOM 0 HG SER A 28 -1.888 -3.980 10.486 1.00 0.00 H new ATOM 394 N CYS A 29 0.281 -2.874 6.945 1.00 0.00 N ATOM 395 CA CYS A 29 0.215 -3.300 5.568 1.00 0.00 C ATOM 396 C CYS A 29 -1.042 -4.116 5.339 1.00 0.00 C ATOM 397 O CYS A 29 -1.719 -4.523 6.282 1.00 0.00 O ATOM 398 CB CYS A 29 1.454 -4.093 5.193 1.00 0.00 C ATOM 399 SG CYS A 29 3.003 -3.150 5.379 1.00 0.00 S ATOM 0 H CYS A 29 0.982 -3.350 7.513 1.00 0.00 H new ATOM 0 HA CYS A 29 0.177 -2.419 4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.505 -4.987 5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.363 -4.427 4.160 1.00 0.00 H new ATOM 404 N THR A 30 -1.362 -4.339 4.092 1.00 0.00 N ATOM 405 CA THR A 30 -2.552 -5.082 3.747 1.00 0.00 C ATOM 406 C THR A 30 -2.288 -5.978 2.557 1.00 0.00 C ATOM 407 O THR A 30 -1.316 -5.790 1.830 1.00 0.00 O ATOM 408 CB THR A 30 -3.684 -4.109 3.387 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.896 -4.808 3.178 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.392 -3.323 2.126 1.00 0.00 C ATOM 0 H THR A 30 -0.815 -4.017 3.293 1.00 0.00 H new ATOM 0 HA THR A 30 -2.838 -5.691 4.604 1.00 0.00 H new ATOM 0 HB THR A 30 -3.767 -3.422 4.229 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.638 -4.301 3.569 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.223 -2.650 1.916 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.480 -2.742 2.263 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.262 -4.011 1.290 1.00 0.00 H new ATOM 418 N SER A 31 -3.187 -6.900 2.327 1.00 0.00 N ATOM 419 CA SER A 31 -3.106 -7.775 1.187 1.00 0.00 C ATOM 420 C SER A 31 -4.375 -7.567 0.373 1.00 0.00 C ATOM 421 O SER A 31 -4.763 -8.392 -0.453 1.00 0.00 O ATOM 422 CB SER A 31 -2.923 -9.227 1.635 1.00 0.00 C ATOM 423 OG SER A 31 -3.847 -9.579 2.654 1.00 0.00 O ATOM 0 H SER A 31 -3.996 -7.065 2.925 1.00 0.00 H new ATOM 0 HA SER A 31 -2.239 -7.545 0.568 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.052 -9.891 0.780 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.906 -9.371 2.000 1.00 0.00 H new ATOM 0 HG SER A 31 -3.705 -10.512 2.916 1.00 0.00 H new ATOM 429 N ALA A 32 -5.010 -6.421 0.651 1.00 0.00 N ATOM 430 CA ALA A 32 -6.252 -6.005 0.002 1.00 0.00 C ATOM 431 C ALA A 32 -6.077 -5.873 -1.497 1.00 0.00 C ATOM 432 O ALA A 32 -5.061 -5.369 -1.972 1.00 0.00 O ATOM 433 CB ALA A 32 -6.725 -4.673 0.591 1.00 0.00 C ATOM 0 H ALA A 32 -4.669 -5.752 1.341 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.002 -6.774 0.186 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.651 -4.368 0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.899 -4.790 1.661 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.962 -3.912 0.429 1.00 0.00 H new ATOM 439 N GLY A 33 -7.076 -6.326 -2.237 1.00 0.00 N ATOM 440 CA GLY A 33 -7.015 -6.248 -3.681 1.00 0.00 C ATOM 441 C GLY A 33 -6.135 -7.331 -4.277 1.00 0.00 C ATOM 442 O GLY A 33 -5.986 -7.419 -5.497 1.00 0.00 O ATOM 0 H GLY A 33 -7.928 -6.746 -1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.021 -6.334 -4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.634 -5.270 -3.975 1.00 0.00 H new ATOM 446 N ARG A 34 -5.543 -8.148 -3.414 1.00 0.00 N ATOM 447 CA ARG A 34 -4.672 -9.219 -3.852 1.00 0.00 C ATOM 448 C ARG A 34 -5.274 -10.568 -3.476 1.00 0.00 C ATOM 449 O ARG A 34 -5.969 -10.685 -2.467 1.00 0.00 O ATOM 450 CB ARG A 34 -3.296 -9.075 -3.211 1.00 0.00 C ATOM 451 CG ARG A 34 -2.697 -7.680 -3.328 1.00 0.00 C ATOM 452 CD ARG A 34 -1.182 -7.713 -3.210 1.00 0.00 C ATOM 453 NE ARG A 34 -0.561 -8.654 -4.148 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.473 -8.461 -5.465 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.899 -7.331 -6.005 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.055 -9.396 -6.235 1.00 0.00 N ATOM 0 H ARG A 34 -5.655 -8.084 -2.402 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.567 -9.162 -4.935 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.369 -9.340 -2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.616 -9.791 -3.673 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.979 -7.241 -4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.110 -7.039 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.786 -6.713 -3.389 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.907 -7.987 -2.191 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.169 -9.515 -3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.297 -6.602 -5.414 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.829 -7.189 -7.013 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.395 -10.265 -5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.123 -9.249 -7.242 1.00 0.00 H new ATOM 470 N SER A 35 -5.003 -11.584 -4.281 1.00 0.00 N ATOM 471 CA SER A 35 -5.522 -12.917 -4.015 1.00 0.00 C ATOM 472 C SER A 35 -4.383 -13.913 -3.803 1.00 0.00 C ATOM 473 O SER A 35 -4.611 -15.109 -3.622 1.00 0.00 O ATOM 474 CB SER A 35 -6.424 -13.369 -5.165 1.00 0.00 C ATOM 475 OG SER A 35 -5.775 -13.205 -6.416 1.00 0.00 O ATOM 0 H SER A 35 -4.429 -11.512 -5.121 1.00 0.00 H new ATOM 0 HA SER A 35 -6.112 -12.881 -3.099 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.697 -14.415 -5.028 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.350 -12.794 -5.153 1.00 0.00 H new ATOM 0 HG SER A 35 -6.371 -13.502 -7.135 1.00 0.00 H new ATOM 481 N ASP A 36 -3.157 -13.404 -3.833 1.00 0.00 N ATOM 482 CA ASP A 36 -1.960 -14.218 -3.653 1.00 0.00 C ATOM 483 C ASP A 36 -1.564 -14.302 -2.190 1.00 0.00 C ATOM 484 O ASP A 36 -1.893 -15.266 -1.494 1.00 0.00 O ATOM 485 CB ASP A 36 -0.802 -13.646 -4.484 1.00 0.00 C ATOM 486 CG ASP A 36 -0.818 -12.132 -4.553 1.00 0.00 C ATOM 487 OD1 ASP A 36 -1.690 -11.581 -5.247 1.00 0.00 O ATOM 488 OD2 ASP A 36 0.033 -11.497 -3.906 1.00 0.00 O ATOM 0 H ASP A 36 -2.964 -12.414 -3.983 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.184 -15.227 -3.998 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.144 -13.975 -4.055 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.852 -14.051 -5.495 1.00 0.00 H new ATOM 493 N GLY A 37 -0.859 -13.290 -1.738 1.00 0.00 N ATOM 494 CA GLY A 37 -0.415 -13.239 -0.367 1.00 0.00 C ATOM 495 C GLY A 37 0.574 -12.121 -0.118 1.00 0.00 C ATOM 496 O GLY A 37 0.840 -11.767 1.030 1.00 0.00 O ATOM 0 H GLY A 37 -0.581 -12.488 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.278 -13.108 0.286 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.044 -14.191 -0.102 1.00 0.00 H new ATOM 500 N LYS A 38 1.120 -11.556 -1.199 1.00 0.00 N ATOM 501 CA LYS A 38 2.083 -10.464 -1.105 1.00 0.00 C ATOM 502 C LYS A 38 1.440 -9.222 -0.493 1.00 0.00 C ATOM 503 O LYS A 38 0.705 -8.510 -1.168 1.00 0.00 O ATOM 504 CB LYS A 38 2.597 -10.118 -2.504 1.00 0.00 C ATOM 505 CG LYS A 38 3.123 -11.311 -3.277 1.00 0.00 C ATOM 506 CD LYS A 38 3.077 -11.078 -4.783 1.00 0.00 C ATOM 507 CE LYS A 38 3.464 -12.328 -5.551 1.00 0.00 C ATOM 508 NZ LYS A 38 3.318 -12.139 -7.015 1.00 0.00 N ATOM 0 H LYS A 38 0.907 -11.842 -2.154 1.00 0.00 H new ATOM 0 HA LYS A 38 2.906 -10.786 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.790 -9.656 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.391 -9.376 -2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.149 -11.517 -2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.534 -12.193 -3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.074 -10.767 -5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.752 -10.264 -5.047 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.496 -12.593 -5.319 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.841 -13.162 -5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.591 -13.014 -7.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.328 -11.911 -7.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.932 -11.360 -7.327 1.00 0.00 H new ATOM 522 N MET A 39 1.707 -8.955 0.779 1.00 0.00 N ATOM 523 CA MET A 39 1.130 -7.792 1.428 1.00 0.00 C ATOM 524 C MET A 39 1.835 -6.524 0.963 1.00 0.00 C ATOM 525 O MET A 39 3.042 -6.521 0.727 1.00 0.00 O ATOM 526 CB MET A 39 1.214 -7.933 2.945 1.00 0.00 C ATOM 527 CG MET A 39 0.693 -9.265 3.463 1.00 0.00 C ATOM 528 SD MET A 39 0.718 -9.362 5.263 1.00 0.00 S ATOM 529 CE MET A 39 0.166 -11.044 5.528 1.00 0.00 C ATOM 0 H MET A 39 2.312 -9.522 1.373 1.00 0.00 H new ATOM 0 HA MET A 39 0.078 -7.721 1.150 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.252 -7.813 3.256 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.647 -7.126 3.408 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.327 -9.416 3.108 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.297 -10.073 3.050 1.00 0.00 H new ATOM 0 HE1 MET A 39 0.131 -11.251 6.598 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.829 -11.172 5.101 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.859 -11.734 5.047 1.00 0.00 H new ATOM 539 N TRP A 40 1.069 -5.456 0.811 1.00 0.00 N ATOM 540 CA TRP A 40 1.602 -4.185 0.346 1.00 0.00 C ATOM 541 C TRP A 40 1.149 -3.026 1.242 1.00 0.00 C ATOM 542 O TRP A 40 0.618 -3.236 2.333 1.00 0.00 O ATOM 543 CB TRP A 40 1.154 -3.930 -1.100 1.00 0.00 C ATOM 544 CG TRP A 40 -0.337 -3.914 -1.261 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.203 -4.976 -1.226 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.145 -2.753 -1.447 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.489 -4.534 -1.389 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.477 -3.176 -1.521 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.867 -1.397 -1.558 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.525 -2.288 -1.696 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -1.908 -0.514 -1.733 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.226 -0.964 -1.798 1.00 0.00 C ATOM 0 H TRP A 40 0.068 -5.444 1.005 1.00 0.00 H new ATOM 0 HA TRP A 40 2.690 -4.240 0.389 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.560 -2.976 -1.437 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.575 -4.701 -1.745 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.914 -6.008 -1.090 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.321 -5.124 -1.409 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.151 -1.041 -1.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.546 -2.635 -1.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.701 0.542 -1.821 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.024 -0.249 -1.932 1.00 0.00 H new ATOM 563 N CYS A 41 1.366 -1.806 0.767 1.00 0.00 N ATOM 564 CA CYS A 41 0.996 -0.594 1.494 1.00 0.00 C ATOM 565 C CYS A 41 0.850 0.574 0.522 1.00 0.00 C ATOM 566 O CYS A 41 1.538 0.616 -0.500 1.00 0.00 O ATOM 567 CB CYS A 41 2.079 -0.255 2.527 1.00 0.00 C ATOM 568 SG CYS A 41 3.747 -0.151 1.797 1.00 0.00 S ATOM 0 H CYS A 41 1.805 -1.627 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 41 0.047 -0.766 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.836 0.695 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.077 -1.013 3.310 1.00 0.00 H new ATOM 573 N ALA A 42 -0.026 1.530 0.828 1.00 0.00 N ATOM 574 CA ALA A 42 -0.192 2.685 -0.048 1.00 0.00 C ATOM 575 C ALA A 42 0.892 3.703 0.240 1.00 0.00 C ATOM 576 O ALA A 42 1.414 3.771 1.353 1.00 0.00 O ATOM 577 CB ALA A 42 -1.563 3.318 0.103 1.00 0.00 C ATOM 0 H ALA A 42 -0.619 1.529 1.658 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.106 2.340 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.644 4.174 -0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.331 2.587 -0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.700 3.649 1.133 1.00 0.00 H new ATOM 583 N THR A 43 1.241 4.473 -0.768 1.00 0.00 N ATOM 584 CA THR A 43 2.287 5.465 -0.628 1.00 0.00 C ATOM 585 C THR A 43 1.733 6.875 -0.816 1.00 0.00 C ATOM 586 O THR A 43 2.485 7.838 -0.963 1.00 0.00 O ATOM 587 CB THR A 43 3.374 5.157 -1.659 1.00 0.00 C ATOM 588 OG1 THR A 43 2.906 5.397 -2.978 1.00 0.00 O ATOM 589 CG2 THR A 43 3.830 3.711 -1.601 1.00 0.00 C ATOM 0 H THR A 43 0.816 4.432 -1.694 1.00 0.00 H new ATOM 0 HA THR A 43 2.708 5.423 0.377 1.00 0.00 H new ATOM 0 HB THR A 43 4.209 5.814 -1.415 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.334 4.769 -3.596 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.602 3.543 -2.352 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.233 3.496 -0.611 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.983 3.054 -1.798 1.00 0.00 H new ATOM 597 N THR A 44 0.410 6.979 -0.860 1.00 0.00 N ATOM 598 CA THR A 44 -0.251 8.257 -1.092 1.00 0.00 C ATOM 599 C THR A 44 -1.228 8.654 0.002 1.00 0.00 C ATOM 600 O THR A 44 -2.024 9.573 -0.194 1.00 0.00 O ATOM 601 CB THR A 44 -1.012 8.124 -2.383 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.936 7.051 -2.295 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.101 7.832 -3.530 1.00 0.00 C ATOM 0 H THR A 44 -0.227 6.192 -0.738 1.00 0.00 H new ATOM 0 HA THR A 44 0.515 9.032 -1.115 1.00 0.00 H new ATOM 0 HB THR A 44 -1.522 9.073 -2.550 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.824 7.402 -2.075 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.686 7.743 -4.445 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.620 8.642 -3.638 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.429 6.897 -3.345 1.00 0.00 H new ATOM 611 N ALA A 45 -1.182 7.947 1.123 1.00 0.00 N ATOM 612 CA ALA A 45 -2.077 8.180 2.259 1.00 0.00 C ATOM 613 C ALA A 45 -3.520 7.758 1.934 1.00 0.00 C ATOM 614 O ALA A 45 -4.221 7.218 2.786 1.00 0.00 O ATOM 615 CB ALA A 45 -2.011 9.623 2.698 1.00 0.00 C ATOM 0 H ALA A 45 -0.518 7.188 1.275 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.739 7.558 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.682 9.777 3.543 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.991 9.866 2.996 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.312 10.268 1.873 1.00 0.00 H new ATOM 621 N ASN A 46 -3.940 7.967 0.693 1.00 0.00 N ATOM 622 CA ASN A 46 -5.265 7.569 0.243 1.00 0.00 C ATOM 623 C ASN A 46 -5.092 6.779 -1.040 1.00 0.00 C ATOM 624 O ASN A 46 -4.679 7.325 -2.063 1.00 0.00 O ATOM 625 CB ASN A 46 -6.187 8.774 0.014 1.00 0.00 C ATOM 626 CG ASN A 46 -7.611 8.355 -0.271 1.00 0.00 C ATOM 627 OD1 ASN A 46 -7.897 7.751 -1.303 1.00 0.00 O ATOM 628 ND2 ASN A 46 -8.507 8.639 0.660 1.00 0.00 N ATOM 0 H ASN A 46 -3.373 8.416 -0.027 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.742 6.964 1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.168 9.417 0.894 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.810 9.365 -0.820 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.479 8.355 0.536 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.226 9.142 1.502 1.00 0.00 H new ATOM 635 N TYR A 47 -5.353 5.486 -0.975 1.00 0.00 N ATOM 636 CA TYR A 47 -5.168 4.629 -2.130 1.00 0.00 C ATOM 637 C TYR A 47 -6.400 4.574 -3.016 1.00 0.00 C ATOM 638 O TYR A 47 -6.286 4.358 -4.217 1.00 0.00 O ATOM 639 CB TYR A 47 -4.785 3.226 -1.684 1.00 0.00 C ATOM 640 CG TYR A 47 -4.317 2.364 -2.824 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.015 2.443 -3.277 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.182 1.492 -3.463 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.586 1.667 -4.328 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.758 0.715 -4.518 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.462 0.807 -4.946 1.00 0.00 C ATOM 646 OH TYR A 47 -3.043 0.043 -6.006 1.00 0.00 O ATOM 0 H TYR A 47 -5.692 5.009 -0.139 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.362 5.060 -2.724 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.996 3.290 -0.934 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.643 2.754 -1.205 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.325 3.123 -2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.206 1.420 -3.128 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.563 1.733 -4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.444 0.037 -5.004 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.119 -0.247 -5.855 1.00 0.00 H new ATOM 656 N ASP A 48 -7.573 4.757 -2.429 1.00 0.00 N ATOM 657 CA ASP A 48 -8.817 4.718 -3.187 1.00 0.00 C ATOM 658 C ASP A 48 -8.831 5.755 -4.307 1.00 0.00 C ATOM 659 O ASP A 48 -9.403 5.517 -5.372 1.00 0.00 O ATOM 660 CB ASP A 48 -10.017 4.929 -2.267 1.00 0.00 C ATOM 661 CG ASP A 48 -10.397 3.664 -1.534 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.714 2.667 -2.211 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.379 3.666 -0.286 1.00 0.00 O ATOM 0 H ASP A 48 -7.691 4.934 -1.431 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.885 3.730 -3.642 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.787 5.712 -1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.867 5.277 -2.854 1.00 0.00 H new ATOM 668 N ASP A 49 -8.214 6.900 -4.055 1.00 0.00 N ATOM 669 CA ASP A 49 -8.159 7.981 -5.032 1.00 0.00 C ATOM 670 C ASP A 49 -6.900 7.925 -5.899 1.00 0.00 C ATOM 671 O ASP A 49 -6.981 7.986 -7.124 1.00 0.00 O ATOM 672 CB ASP A 49 -8.207 9.333 -4.317 1.00 0.00 C ATOM 673 CG ASP A 49 -9.595 9.705 -3.854 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.534 8.922 -4.092 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.752 10.790 -3.262 1.00 0.00 O ATOM 0 H ASP A 49 -7.741 7.107 -3.175 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.023 7.860 -5.686 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.538 9.307 -3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.834 10.107 -4.988 1.00 0.00 H new ATOM 680 N ASP A 50 -5.741 7.869 -5.254 1.00 0.00 N ATOM 681 CA ASP A 50 -4.453 7.872 -5.962 1.00 0.00 C ATOM 682 C ASP A 50 -4.118 6.548 -6.646 1.00 0.00 C ATOM 683 O ASP A 50 -3.659 6.544 -7.786 1.00 0.00 O ATOM 684 CB ASP A 50 -3.326 8.225 -4.998 1.00 0.00 C ATOM 685 CG ASP A 50 -3.342 9.676 -4.580 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.375 10.138 -4.052 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.315 10.349 -4.763 1.00 0.00 O ATOM 0 H ASP A 50 -5.660 7.821 -4.238 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.550 8.622 -6.747 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.403 7.596 -4.111 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.369 7.998 -5.468 1.00 0.00 H new ATOM 692 N ARG A 51 -4.343 5.437 -5.953 1.00 0.00 N ATOM 693 CA ARG A 51 -4.067 4.107 -6.481 1.00 0.00 C ATOM 694 C ARG A 51 -2.592 3.872 -6.821 1.00 0.00 C ATOM 695 O ARG A 51 -2.264 3.182 -7.787 1.00 0.00 O ATOM 696 CB ARG A 51 -4.978 3.825 -7.661 1.00 0.00 C ATOM 697 CG ARG A 51 -6.418 3.897 -7.238 1.00 0.00 C ATOM 698 CD ARG A 51 -7.141 2.586 -7.432 1.00 0.00 C ATOM 699 NE ARG A 51 -8.038 2.614 -8.592 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.642 2.535 -9.865 1.00 0.00 C ATOM 701 NH1 ARG A 51 -6.377 2.275 -10.169 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.531 2.683 -10.837 1.00 0.00 N ATOM 0 H ARG A 51 -4.723 5.434 -5.006 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.283 3.392 -5.687 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.789 4.547 -8.456 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.761 2.838 -8.069 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.472 4.186 -6.189 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.923 4.676 -7.810 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.411 1.786 -7.558 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.716 2.354 -6.536 1.00 0.00 H new ATOM 0 HE ARG A 51 -9.039 2.700 -8.413 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.693 2.133 -9.426 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -6.089 2.218 -11.146 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -9.510 2.856 -10.610 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.236 2.624 -11.812 1.00 0.00 H new ATOM 716 N LYS A 52 -1.715 4.383 -5.971 1.00 0.00 N ATOM 717 CA LYS A 52 -0.284 4.169 -6.106 1.00 0.00 C ATOM 718 C LYS A 52 0.160 3.333 -4.917 1.00 0.00 C ATOM 719 O LYS A 52 -0.068 3.706 -3.761 1.00 0.00 O ATOM 720 CB LYS A 52 0.478 5.491 -6.214 1.00 0.00 C ATOM 721 CG LYS A 52 0.284 6.150 -7.571 1.00 0.00 C ATOM 722 CD LYS A 52 -0.608 7.378 -7.506 1.00 0.00 C ATOM 723 CE LYS A 52 0.085 8.555 -6.833 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.744 9.790 -6.875 1.00 0.00 N ATOM 0 H LYS A 52 -1.976 4.957 -5.169 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.060 3.638 -7.031 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.141 6.169 -5.430 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.540 5.312 -6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.256 6.433 -7.975 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.150 5.427 -8.262 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.906 7.662 -8.515 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.520 7.135 -6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.305 8.301 -5.796 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.040 8.743 -7.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.131 10.615 -7.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.435 9.718 -7.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.247 9.902 -5.971 1.00 0.00 H new ATOM 738 N TRP A 53 0.686 2.150 -5.203 1.00 0.00 N ATOM 739 CA TRP A 53 1.036 1.204 -4.157 1.00 0.00 C ATOM 740 C TRP A 53 2.437 0.623 -4.275 1.00 0.00 C ATOM 741 O TRP A 53 3.163 0.845 -5.247 1.00 0.00 O ATOM 742 CB TRP A 53 0.027 0.072 -4.210 1.00 0.00 C ATOM 743 CG TRP A 53 0.094 -0.731 -5.464 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.176 -0.351 -6.749 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.491 -2.074 -5.521 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.022 -1.416 -7.599 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.434 -2.493 -6.856 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.885 -2.952 -4.542 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.768 -3.788 -7.237 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.220 -4.239 -4.903 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.158 -4.651 -6.245 1.00 0.00 C ATOM 0 H TRP A 53 0.879 1.824 -6.150 1.00 0.00 H new ATOM 0 HA TRP A 53 1.019 1.746 -3.211 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.189 -0.588 -3.357 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -0.976 0.486 -4.107 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.496 0.635 -7.052 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.115 -1.406 -8.610 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.932 -2.640 -3.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.722 -4.101 -8.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.534 -4.940 -4.144 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.422 -5.667 -6.500 1.00 0.00 H new ATOM 762 N GLY A 54 2.767 -0.151 -3.256 1.00 0.00 N ATOM 763 CA GLY A 54 4.036 -0.833 -3.158 1.00 0.00 C ATOM 764 C GLY A 54 3.960 -1.895 -2.084 1.00 0.00 C ATOM 765 O GLY A 54 3.227 -1.727 -1.116 1.00 0.00 O ATOM 0 H GLY A 54 2.148 -0.323 -2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.291 -1.287 -4.115 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.826 -0.120 -2.923 1.00 0.00 H new ATOM 769 N PHE A 55 4.690 -2.988 -2.259 1.00 0.00 N ATOM 770 CA PHE A 55 4.690 -4.091 -1.309 1.00 0.00 C ATOM 771 C PHE A 55 5.173 -3.653 0.064 1.00 0.00 C ATOM 772 O PHE A 55 5.857 -2.641 0.214 1.00 0.00 O ATOM 773 CB PHE A 55 5.548 -5.245 -1.837 1.00 0.00 C ATOM 774 CG PHE A 55 4.853 -6.117 -2.838 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.502 -5.971 -3.079 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.551 -7.099 -3.522 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.855 -6.785 -3.985 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.910 -7.919 -4.430 1.00 0.00 C ATOM 779 CZ PHE A 55 3.557 -7.758 -4.663 1.00 0.00 C ATOM 0 H PHE A 55 5.299 -3.135 -3.064 1.00 0.00 H new ATOM 0 HA PHE A 55 3.661 -4.434 -1.199 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.449 -4.834 -2.293 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.868 -5.860 -0.996 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.945 -5.210 -2.552 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.609 -7.225 -3.343 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.797 -6.660 -4.163 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.464 -8.683 -4.956 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.051 -8.393 -5.375 1.00 0.00 H new ATOM 789 N CYS A 56 4.785 -4.423 1.065 1.00 0.00 N ATOM 790 CA CYS A 56 5.136 -4.134 2.441 1.00 0.00 C ATOM 791 C CYS A 56 6.613 -4.371 2.709 1.00 0.00 C ATOM 792 O CYS A 56 7.131 -5.456 2.457 1.00 0.00 O ATOM 793 CB CYS A 56 4.313 -5.013 3.381 1.00 0.00 C ATOM 794 SG CYS A 56 4.455 -4.541 5.133 1.00 0.00 S ATOM 0 H CYS A 56 4.219 -5.263 0.946 1.00 0.00 H new ATOM 0 HA CYS A 56 4.920 -3.081 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.265 -4.965 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.630 -6.049 3.266 1.00 0.00 H new ATOM 799 N PRO A 57 7.316 -3.359 3.248 1.00 0.00 N ATOM 800 CA PRO A 57 8.738 -3.469 3.580 1.00 0.00 C ATOM 801 C PRO A 57 8.953 -4.173 4.907 1.00 0.00 C ATOM 802 O PRO A 57 10.066 -4.284 5.424 1.00 0.00 O ATOM 803 CB PRO A 57 9.169 -2.022 3.664 1.00 0.00 C ATOM 804 CG PRO A 57 7.979 -1.371 4.252 1.00 0.00 C ATOM 805 CD PRO A 57 6.792 -2.024 3.591 1.00 0.00 C ATOM 0 HA PRO A 57 9.300 -4.056 2.854 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.052 -1.897 4.291 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.413 -1.613 2.684 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.951 -1.509 5.333 1.00 0.00 H new ATOM 0 HG3 PRO A 57 7.989 -0.297 4.068 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.935 -2.084 4.262 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.467 -1.476 2.707 1.00 0.00 H new ATOM 813 N ASP A 58 7.853 -4.645 5.419 1.00 0.00 N ATOM 814 CA ASP A 58 7.801 -5.366 6.682 1.00 0.00 C ATOM 815 C ASP A 58 6.997 -6.651 6.511 1.00 0.00 C ATOM 816 O ASP A 58 5.896 -6.790 7.049 1.00 0.00 O ATOM 817 CB ASP A 58 7.169 -4.490 7.769 1.00 0.00 C ATOM 818 CG ASP A 58 7.277 -5.105 9.147 1.00 0.00 C ATOM 819 OD1 ASP A 58 8.407 -5.379 9.585 1.00 0.00 O ATOM 820 OD2 ASP A 58 6.233 -5.297 9.796 1.00 0.00 O ATOM 0 H ASP A 58 6.943 -4.543 4.970 1.00 0.00 H new ATOM 0 HA ASP A 58 8.817 -5.619 6.986 1.00 0.00 H new ATOM 0 HB2 ASP A 58 7.654 -3.514 7.772 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.119 -4.323 7.531 1.00 0.00 H new ATOM 825 N GLN A 59 7.549 -7.584 5.747 1.00 0.00 N ATOM 826 CA GLN A 59 6.886 -8.858 5.495 1.00 0.00 C ATOM 827 C GLN A 59 7.101 -9.803 6.668 1.00 0.00 C ATOM 828 O GLN A 59 7.993 -9.588 7.490 1.00 0.00 O ATOM 829 CB GLN A 59 7.420 -9.496 4.208 1.00 0.00 C ATOM 830 CG GLN A 59 7.191 -8.652 2.961 1.00 0.00 C ATOM 831 CD GLN A 59 5.733 -8.619 2.532 1.00 0.00 C ATOM 832 OE1 GLN A 59 4.863 -8.159 3.275 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.457 -9.106 1.330 1.00 0.00 N ATOM 0 H GLN A 59 8.455 -7.483 5.290 1.00 0.00 H new ATOM 0 HA GLN A 59 5.818 -8.673 5.377 1.00 0.00 H new ATOM 0 HB2 GLN A 59 8.489 -9.678 4.321 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.944 -10.467 4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 59 7.533 -7.634 3.149 1.00 0.00 H new ATOM 0 HG3 GLN A 59 7.796 -9.046 2.145 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.206 -9.478 0.746 1.00 0.00 H new ATOM 0 HE22 GLN A 59 4.496 -9.109 0.989 1.00 0.00 H new ATOM 842 N GLY A 60 6.289 -10.845 6.745 1.00 0.00 N ATOM 843 CA GLY A 60 6.414 -11.794 7.828 1.00 0.00 C ATOM 844 C GLY A 60 5.133 -11.908 8.620 1.00 0.00 C ATOM 845 O GLY A 60 4.054 -11.686 8.038 1.00 0.00 O ATOM 0 H GLY A 60 5.546 -11.050 6.077 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.682 -12.771 7.427 1.00 0.00 H new ATOM 0 HA3 GLY A 60 7.225 -11.488 8.489 1.00 0.00 H new TER 849 GLY A 60