USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=15 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= -0.0103 X(o=-0.01,f=-0.01) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 9 ASN :FLIP amide:sc= -0.139 F(o=-3.8!,f=0.26) USER MOD Set 2.2: A 10 SER OG : rot 79:sc= 0.326 USER MOD Set 2.3: A 43 THR OG1 : rot -142:sc= 0.0714 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -156:sc= -0.212 (180deg=-0.903) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -93:sc= 1.74 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0801 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.134 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 15:sc= 0.792 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 114:sc= 0.418 USER MOD Single : A 46 ASN : amide:sc= 0.418 K(o=0.42,f=-6.9!) USER MOD Single : A 47 TYR OH : rot 13:sc= 1.52 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -1.76 K(o=-1.8,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.531 8.498 3.740 1.00 0.00 N ATOM 2 CA SER A 1 13.214 8.487 5.190 1.00 0.00 C ATOM 3 C SER A 1 12.359 7.273 5.545 1.00 0.00 C ATOM 4 O SER A 1 12.789 6.402 6.302 1.00 0.00 O ATOM 5 CB SER A 1 12.475 9.784 5.545 1.00 0.00 C ATOM 6 OG SER A 1 12.248 9.889 6.945 1.00 0.00 O ATOM 0 H1 SER A 1 14.113 9.331 3.518 1.00 0.00 H new ATOM 0 H2 SER A 1 14.054 7.634 3.493 1.00 0.00 H new ATOM 0 H3 SER A 1 12.648 8.537 3.192 1.00 0.00 H new ATOM 0 HA SER A 1 14.139 8.423 5.763 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.057 10.640 5.205 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.522 9.817 5.017 1.00 0.00 H new ATOM 0 HG SER A 1 11.777 10.726 7.138 1.00 0.00 H new ATOM 12 N TRP A 2 11.145 7.217 4.995 1.00 0.00 N ATOM 13 CA TRP A 2 10.230 6.104 5.257 1.00 0.00 C ATOM 14 C TRP A 2 10.660 4.840 4.517 1.00 0.00 C ATOM 15 O TRP A 2 11.714 4.803 3.878 1.00 0.00 O ATOM 16 CB TRP A 2 8.802 6.470 4.843 1.00 0.00 C ATOM 17 CG TRP A 2 8.086 7.404 5.778 1.00 0.00 C ATOM 18 CD1 TRP A 2 6.905 8.036 5.522 1.00 0.00 C ATOM 19 CD2 TRP A 2 8.467 7.795 7.113 1.00 0.00 C ATOM 20 NE1 TRP A 2 6.532 8.799 6.600 1.00 0.00 N ATOM 21 CE2 TRP A 2 7.470 8.668 7.588 1.00 0.00 C ATOM 22 CE3 TRP A 2 9.550 7.498 7.948 1.00 0.00 C ATOM 23 CZ2 TRP A 2 7.522 9.242 8.855 1.00 0.00 C ATOM 24 CZ3 TRP A 2 9.600 8.067 9.205 1.00 0.00 C ATOM 25 CH2 TRP A 2 8.592 8.932 9.648 1.00 0.00 C ATOM 0 H TRP A 2 10.772 7.928 4.366 1.00 0.00 H new ATOM 0 HA TRP A 2 10.260 5.908 6.329 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.833 6.925 3.853 1.00 0.00 H new ATOM 0 HB3 TRP A 2 8.220 5.553 4.754 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.344 7.949 4.603 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.690 9.372 6.656 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.334 6.834 7.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.745 9.908 9.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.430 7.841 9.857 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.661 9.363 10.636 1.00 0.00 H new ATOM 36 N MET A 3 9.831 3.803 4.604 1.00 0.00 N ATOM 37 CA MET A 3 10.115 2.542 3.944 1.00 0.00 C ATOM 38 C MET A 3 9.959 2.678 2.433 1.00 0.00 C ATOM 39 O MET A 3 9.103 3.422 1.951 1.00 0.00 O ATOM 40 CB MET A 3 9.196 1.432 4.472 1.00 0.00 C ATOM 41 CG MET A 3 7.706 1.684 4.261 1.00 0.00 C ATOM 42 SD MET A 3 7.048 2.994 5.316 1.00 0.00 S ATOM 43 CE MET A 3 7.349 2.309 6.944 1.00 0.00 C ATOM 0 H MET A 3 8.956 3.816 5.128 1.00 0.00 H new ATOM 0 HA MET A 3 11.148 2.272 4.165 1.00 0.00 H new ATOM 0 HB2 MET A 3 9.465 0.494 3.985 1.00 0.00 H new ATOM 0 HB3 MET A 3 9.381 1.302 5.538 1.00 0.00 H new ATOM 0 HG2 MET A 3 7.533 1.946 3.217 1.00 0.00 H new ATOM 0 HG3 MET A 3 7.158 0.762 4.453 1.00 0.00 H new ATOM 0 HE1 MET A 3 6.655 2.751 7.659 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.203 1.229 6.917 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.372 2.529 7.248 1.00 0.00 H new ATOM 53 N SER A 4 10.787 1.958 1.695 1.00 0.00 N ATOM 54 CA SER A 4 10.736 1.999 0.243 1.00 0.00 C ATOM 55 C SER A 4 9.811 0.908 -0.280 1.00 0.00 C ATOM 56 O SER A 4 9.454 -0.016 0.452 1.00 0.00 O ATOM 57 CB SER A 4 12.138 1.840 -0.341 1.00 0.00 C ATOM 58 OG SER A 4 13.021 2.825 0.176 1.00 0.00 O ATOM 0 H SER A 4 11.502 1.339 2.077 1.00 0.00 H new ATOM 0 HA SER A 4 10.342 2.966 -0.068 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.521 0.846 -0.110 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.094 1.920 -1.427 1.00 0.00 H new ATOM 0 HG SER A 4 13.912 2.701 -0.212 1.00 0.00 H new ATOM 64 N THR A 5 9.399 1.022 -1.531 1.00 0.00 N ATOM 65 CA THR A 5 8.492 0.048 -2.103 1.00 0.00 C ATOM 66 C THR A 5 9.156 -0.844 -3.143 1.00 0.00 C ATOM 67 O THR A 5 10.110 -0.455 -3.817 1.00 0.00 O ATOM 68 CB THR A 5 7.309 0.767 -2.723 1.00 0.00 C ATOM 69 OG1 THR A 5 7.747 1.927 -3.401 1.00 0.00 O ATOM 70 CG2 THR A 5 6.254 1.175 -1.722 1.00 0.00 C ATOM 0 H THR A 5 9.676 1.773 -2.163 1.00 0.00 H new ATOM 0 HA THR A 5 8.164 -0.603 -1.293 1.00 0.00 H new ATOM 0 HB THR A 5 6.855 0.052 -3.409 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.697 2.697 -2.797 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.440 1.683 -2.238 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.867 0.289 -1.219 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.692 1.848 -0.985 1.00 0.00 H new ATOM 78 N VAL A 6 8.601 -2.036 -3.262 1.00 0.00 N ATOM 79 CA VAL A 6 9.034 -3.050 -4.191 1.00 0.00 C ATOM 80 C VAL A 6 7.779 -3.580 -4.866 1.00 0.00 C ATOM 81 O VAL A 6 6.705 -3.338 -4.363 1.00 0.00 O ATOM 82 CB VAL A 6 9.796 -4.172 -3.418 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.527 -4.094 -1.921 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.440 -5.566 -3.885 1.00 0.00 C ATOM 0 H VAL A 6 7.808 -2.330 -2.691 1.00 0.00 H new ATOM 0 HA VAL A 6 9.721 -2.658 -4.941 1.00 0.00 H new ATOM 0 HB VAL A 6 10.851 -3.994 -3.628 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.072 -4.889 -1.412 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.857 -3.127 -1.542 1.00 0.00 H new ATOM 0 HG13 VAL A 6 8.459 -4.211 -1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 6 10.004 -6.298 -3.307 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.373 -5.736 -3.743 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.686 -5.670 -4.942 1.00 0.00 H new ATOM 94 N GLY A 7 7.865 -4.285 -5.978 1.00 0.00 N ATOM 95 CA GLY A 7 6.628 -4.791 -6.573 1.00 0.00 C ATOM 96 C GLY A 7 5.833 -3.742 -7.323 1.00 0.00 C ATOM 97 O GLY A 7 5.874 -3.675 -8.551 1.00 0.00 O ATOM 0 H GLY A 7 8.727 -4.516 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.871 -5.605 -7.256 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.003 -5.212 -5.785 1.00 0.00 H new ATOM 101 N GLY A 8 5.090 -2.953 -6.548 1.00 0.00 N ATOM 102 CA GLY A 8 4.229 -1.883 -7.067 1.00 0.00 C ATOM 103 C GLY A 8 4.870 -0.989 -8.118 1.00 0.00 C ATOM 104 O GLY A 8 6.089 -1.004 -8.317 1.00 0.00 O ATOM 0 H GLY A 8 5.066 -3.037 -5.532 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.333 -2.334 -7.494 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.906 -1.261 -6.232 1.00 0.00 H new ATOM 108 N ASN A 9 4.031 -0.207 -8.800 1.00 0.00 N ATOM 109 CA ASN A 9 4.497 0.688 -9.861 1.00 0.00 C ATOM 110 C ASN A 9 5.227 1.927 -9.336 1.00 0.00 C ATOM 111 O ASN A 9 5.874 2.635 -10.104 1.00 0.00 O ATOM 112 CB ASN A 9 3.346 1.071 -10.812 1.00 0.00 C ATOM 113 CG ASN A 9 2.170 1.791 -10.174 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.295 2.157 -8.922 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.144 2.006 -10.819 1.00 0.00 N flip ATOM 0 H ASN A 9 3.025 -0.175 -8.636 1.00 0.00 H new ATOM 0 HA ASN A 9 5.238 0.125 -10.429 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.749 1.704 -11.603 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.976 0.163 -11.288 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.081 1.707 -11.792 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.356 2.483 -10.380 1.00 0.00 H new ATOM 122 N SER A 10 5.148 2.173 -8.035 1.00 0.00 N ATOM 123 CA SER A 10 5.831 3.304 -7.441 1.00 0.00 C ATOM 124 C SER A 10 7.124 2.845 -6.797 1.00 0.00 C ATOM 125 O SER A 10 7.519 3.393 -5.776 1.00 0.00 O ATOM 126 CB SER A 10 4.964 3.953 -6.371 1.00 0.00 C ATOM 127 OG SER A 10 3.583 3.859 -6.694 1.00 0.00 O ATOM 0 H SER A 10 4.618 1.603 -7.376 1.00 0.00 H new ATOM 0 HA SER A 10 6.038 4.027 -8.230 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.148 3.472 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.243 5.001 -6.261 1.00 0.00 H new ATOM 0 HG SER A 10 3.257 2.960 -6.479 1.00 0.00 H new ATOM 133 N GLY A 11 7.749 1.819 -7.385 1.00 0.00 N ATOM 134 CA GLY A 11 8.985 1.266 -6.849 1.00 0.00 C ATOM 135 C GLY A 11 9.983 2.327 -6.443 1.00 0.00 C ATOM 136 O GLY A 11 10.704 2.870 -7.284 1.00 0.00 O ATOM 0 H GLY A 11 7.415 1.359 -8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.753 0.644 -5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.439 0.616 -7.597 1.00 0.00 H new ATOM 140 N GLY A 12 10.015 2.627 -5.151 1.00 0.00 N ATOM 141 CA GLY A 12 10.923 3.630 -4.646 1.00 0.00 C ATOM 142 C GLY A 12 10.244 4.648 -3.749 1.00 0.00 C ATOM 143 O GLY A 12 10.899 5.244 -2.892 1.00 0.00 O ATOM 0 H GLY A 12 9.424 2.190 -4.444 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.723 3.141 -4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.388 4.147 -5.486 1.00 0.00 H new ATOM 147 N ALA A 13 8.936 4.858 -3.929 1.00 0.00 N ATOM 148 CA ALA A 13 8.210 5.822 -3.110 1.00 0.00 C ATOM 149 C ALA A 13 7.711 5.185 -1.823 1.00 0.00 C ATOM 150 O ALA A 13 7.301 4.032 -1.811 1.00 0.00 O ATOM 151 CB ALA A 13 7.047 6.429 -3.882 1.00 0.00 C ATOM 0 H ALA A 13 8.368 4.378 -4.627 1.00 0.00 H new ATOM 0 HA ALA A 13 8.906 6.620 -2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.523 7.144 -3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.425 6.939 -4.768 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.359 5.639 -4.184 1.00 0.00 H new ATOM 157 N PRO A 14 7.746 5.940 -0.721 1.00 0.00 N ATOM 158 CA PRO A 14 7.304 5.462 0.594 1.00 0.00 C ATOM 159 C PRO A 14 5.792 5.244 0.674 1.00 0.00 C ATOM 160 O PRO A 14 5.014 5.967 0.049 1.00 0.00 O ATOM 161 CB PRO A 14 7.712 6.590 1.551 1.00 0.00 C ATOM 162 CG PRO A 14 8.615 7.488 0.768 1.00 0.00 C ATOM 163 CD PRO A 14 8.231 7.323 -0.673 1.00 0.00 C ATOM 0 HA PRO A 14 7.748 4.494 0.826 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.837 7.133 1.910 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.222 6.192 2.428 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.501 8.525 1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.660 7.220 0.925 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.459 8.033 -0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.080 7.478 -1.339 1.00 0.00 H new ATOM 171 N CYS A 15 5.380 4.258 1.464 1.00 0.00 N ATOM 172 CA CYS A 15 3.961 3.971 1.642 1.00 0.00 C ATOM 173 C CYS A 15 3.358 4.905 2.688 1.00 0.00 C ATOM 174 O CYS A 15 3.747 4.868 3.854 1.00 0.00 O ATOM 175 CB CYS A 15 3.738 2.513 2.060 1.00 0.00 C ATOM 176 SG CYS A 15 4.149 1.304 0.762 1.00 0.00 S ATOM 0 H CYS A 15 6.005 3.647 1.989 1.00 0.00 H new ATOM 0 HA CYS A 15 3.466 4.134 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.340 2.302 2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.695 2.383 2.347 1.00 0.00 H new ATOM 181 N VAL A 16 2.413 5.738 2.264 1.00 0.00 N ATOM 182 CA VAL A 16 1.756 6.683 3.164 1.00 0.00 C ATOM 183 C VAL A 16 0.715 5.976 4.030 1.00 0.00 C ATOM 184 O VAL A 16 -0.239 5.393 3.517 1.00 0.00 O ATOM 185 CB VAL A 16 1.080 7.825 2.375 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.386 8.803 3.314 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.097 8.552 1.510 1.00 0.00 C ATOM 0 H VAL A 16 2.083 5.779 1.300 1.00 0.00 H new ATOM 0 HA VAL A 16 2.526 7.108 3.808 1.00 0.00 H new ATOM 0 HB VAL A 16 0.324 7.383 1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.082 9.597 2.732 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.377 8.277 3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.119 9.236 3.995 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.602 9.353 0.962 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.878 8.974 2.143 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.542 7.851 0.804 1.00 0.00 H new ATOM 197 N PHE A 17 0.909 6.027 5.341 1.00 0.00 N ATOM 198 CA PHE A 17 0.001 5.390 6.277 1.00 0.00 C ATOM 199 C PHE A 17 -0.681 6.417 7.168 1.00 0.00 C ATOM 200 O PHE A 17 -0.049 7.358 7.653 1.00 0.00 O ATOM 201 CB PHE A 17 0.760 4.390 7.146 1.00 0.00 C ATOM 202 CG PHE A 17 1.175 3.135 6.434 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.677 2.822 5.186 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.094 2.284 7.015 1.00 0.00 C ATOM 205 CE1 PHE A 17 1.082 1.677 4.533 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.513 1.139 6.367 1.00 0.00 C ATOM 207 CZ PHE A 17 2.010 0.833 5.115 1.00 0.00 C ATOM 0 H PHE A 17 1.694 6.508 5.780 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.763 4.870 5.699 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.650 4.877 7.545 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.135 4.120 7.997 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.038 3.481 4.715 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.491 2.518 7.992 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.673 1.438 3.563 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.232 0.484 6.836 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.339 -0.056 4.597 1.00 0.00 H new ATOM 217 N PRO A 18 -1.986 6.244 7.395 1.00 0.00 N ATOM 218 CA PRO A 18 -2.740 5.132 6.822 1.00 0.00 C ATOM 219 C PRO A 18 -3.222 5.414 5.403 1.00 0.00 C ATOM 220 O PRO A 18 -3.640 6.530 5.091 1.00 0.00 O ATOM 221 CB PRO A 18 -3.930 5.014 7.770 1.00 0.00 C ATOM 222 CG PRO A 18 -4.163 6.404 8.277 1.00 0.00 C ATOM 223 CD PRO A 18 -2.831 7.117 8.229 1.00 0.00 C ATOM 0 HA PRO A 18 -2.137 4.228 6.736 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.810 4.630 7.253 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.716 4.326 8.588 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.900 6.921 7.663 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.554 6.384 9.294 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.927 8.112 7.795 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.411 7.244 9.227 1.00 0.00 H new ATOM 231 N PHE A 19 -3.202 4.394 4.560 1.00 0.00 N ATOM 232 CA PHE A 19 -3.688 4.550 3.198 1.00 0.00 C ATOM 233 C PHE A 19 -5.041 3.890 3.088 1.00 0.00 C ATOM 234 O PHE A 19 -5.218 2.754 3.500 1.00 0.00 O ATOM 235 CB PHE A 19 -2.728 3.989 2.142 1.00 0.00 C ATOM 236 CG PHE A 19 -2.570 2.491 2.136 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.831 1.851 3.111 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.156 1.726 1.136 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.671 0.481 3.091 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.001 0.356 1.112 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.257 -0.268 2.092 1.00 0.00 C ATOM 0 H PHE A 19 -2.860 3.461 4.790 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.763 5.618 2.993 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.075 4.304 1.158 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.747 4.439 2.293 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.373 2.430 3.899 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.740 2.210 0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.087 -0.005 3.858 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.461 -0.227 0.328 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.134 -1.341 2.077 1.00 0.00 H new ATOM 251 N THR A 20 -6.002 4.607 2.574 1.00 0.00 N ATOM 252 CA THR A 20 -7.341 4.067 2.473 1.00 0.00 C ATOM 253 C THR A 20 -7.608 3.466 1.109 1.00 0.00 C ATOM 254 O THR A 20 -7.507 4.139 0.077 1.00 0.00 O ATOM 255 CB THR A 20 -8.368 5.155 2.799 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.183 5.633 4.121 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.809 4.699 2.673 1.00 0.00 C ATOM 0 H THR A 20 -5.891 5.557 2.220 1.00 0.00 H new ATOM 0 HA THR A 20 -7.433 3.260 3.200 1.00 0.00 H new ATOM 0 HB THR A 20 -8.195 5.938 2.060 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.846 6.329 4.313 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.475 5.526 2.920 1.00 0.00 H new ATOM 0 HG22 THR A 20 -9.999 4.373 1.651 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.990 3.870 3.358 1.00 0.00 H new ATOM 265 N PHE A 21 -7.969 2.194 1.129 1.00 0.00 N ATOM 266 CA PHE A 21 -8.298 1.469 -0.076 1.00 0.00 C ATOM 267 C PHE A 21 -9.808 1.318 -0.140 1.00 0.00 C ATOM 268 O PHE A 21 -10.492 2.272 0.180 1.00 0.00 O ATOM 269 CB PHE A 21 -7.543 0.144 -0.090 1.00 0.00 C ATOM 270 CG PHE A 21 -7.402 -0.512 -1.435 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.887 0.074 -2.593 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.766 -1.731 -1.535 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.728 -0.553 -3.816 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.616 -2.365 -2.751 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.094 -1.774 -3.895 1.00 0.00 C ATOM 0 H PHE A 21 -8.041 1.640 1.982 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.987 2.003 -0.974 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.546 0.311 0.319 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -8.051 -0.549 0.580 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.393 1.027 -2.541 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.377 -2.199 -0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.103 -0.083 -4.713 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.123 -3.325 -2.803 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.974 -2.263 -4.850 1.00 0.00 H new ATOM 285 N LEU A 22 -10.278 0.148 -0.577 1.00 0.00 N ATOM 286 CA LEU A 22 -11.702 -0.221 -0.774 1.00 0.00 C ATOM 287 C LEU A 22 -12.616 0.082 0.415 1.00 0.00 C ATOM 288 O LEU A 22 -13.347 -0.778 0.901 1.00 0.00 O ATOM 289 CB LEU A 22 -11.809 -1.713 -1.113 1.00 0.00 C ATOM 290 CG LEU A 22 -10.922 -2.205 -2.252 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.734 -1.145 -3.319 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.634 -2.724 -1.684 1.00 0.00 C ATOM 0 H LEU A 22 -9.649 -0.618 -0.820 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.050 0.406 -1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.569 -2.287 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.846 -1.935 -1.365 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.412 -3.031 -2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.096 -1.536 -4.112 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.704 -0.872 -3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.267 -0.264 -2.879 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.995 -3.077 -2.494 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.126 -1.925 -1.144 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.843 -3.547 -1.001 1.00 0.00 H new ATOM 304 N GLY A 23 -12.556 1.303 0.846 1.00 0.00 N ATOM 305 CA GLY A 23 -13.351 1.780 1.953 1.00 0.00 C ATOM 306 C GLY A 23 -12.697 1.527 3.288 1.00 0.00 C ATOM 307 O GLY A 23 -13.324 1.712 4.331 1.00 0.00 O ATOM 0 H GLY A 23 -11.947 2.013 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.526 2.849 1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.326 1.293 1.932 1.00 0.00 H new ATOM 311 N ASN A 24 -11.443 1.077 3.282 1.00 0.00 N ATOM 312 CA ASN A 24 -10.771 0.780 4.534 1.00 0.00 C ATOM 313 C ASN A 24 -9.446 1.498 4.681 1.00 0.00 C ATOM 314 O ASN A 24 -8.622 1.505 3.768 1.00 0.00 O ATOM 315 CB ASN A 24 -10.550 -0.718 4.639 1.00 0.00 C ATOM 316 CG ASN A 24 -11.841 -1.479 4.507 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.653 -1.520 5.432 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.047 -2.060 3.340 1.00 0.00 N ATOM 0 H ASN A 24 -10.887 0.915 2.442 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.415 1.136 5.338 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.857 -1.039 3.862 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.086 -0.952 5.597 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.912 -2.573 3.172 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.341 -1.996 2.607 1.00 0.00 H new ATOM 325 N LYS A 25 -9.239 2.075 5.859 1.00 0.00 N ATOM 326 CA LYS A 25 -8.025 2.769 6.184 1.00 0.00 C ATOM 327 C LYS A 25 -6.963 1.746 6.550 1.00 0.00 C ATOM 328 O LYS A 25 -7.141 0.983 7.502 1.00 0.00 O ATOM 329 CB LYS A 25 -8.301 3.684 7.363 1.00 0.00 C ATOM 330 CG LYS A 25 -9.446 4.653 7.125 1.00 0.00 C ATOM 331 CD LYS A 25 -9.870 5.341 8.407 1.00 0.00 C ATOM 332 CE LYS A 25 -11.040 6.280 8.173 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.525 6.879 9.440 1.00 0.00 N ATOM 0 H LYS A 25 -9.924 2.067 6.615 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.674 3.361 5.339 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.527 3.076 8.239 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.398 4.250 7.592 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.144 5.401 6.393 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.295 4.117 6.701 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.146 4.592 9.149 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.029 5.901 8.816 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.739 7.072 7.488 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.853 5.735 7.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.324 7.514 9.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.836 6.124 10.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.756 7.420 9.885 1.00 0.00 H new ATOM 347 N TYR A 26 -5.880 1.698 5.797 1.00 0.00 N ATOM 348 CA TYR A 26 -4.840 0.732 6.061 1.00 0.00 C ATOM 349 C TYR A 26 -3.630 1.385 6.693 1.00 0.00 C ATOM 350 O TYR A 26 -2.895 2.140 6.060 1.00 0.00 O ATOM 351 CB TYR A 26 -4.455 0.004 4.783 1.00 0.00 C ATOM 352 CG TYR A 26 -5.609 -0.713 4.122 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.616 -1.302 4.875 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.677 -0.826 2.747 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.654 -1.978 4.269 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.709 -1.498 2.142 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.694 -2.073 2.900 1.00 0.00 C ATOM 358 OH TYR A 26 -8.733 -2.732 2.281 1.00 0.00 O ATOM 0 H TYR A 26 -5.702 2.314 5.004 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.230 0.003 6.771 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.034 0.722 4.079 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.671 -0.719 5.009 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.586 -1.230 5.952 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.905 -0.378 2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.431 -2.430 4.868 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.745 -1.574 1.065 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.606 -2.704 1.310 1.00 0.00 H new ATOM 368 N GLU A 27 -3.443 1.079 7.953 1.00 0.00 N ATOM 369 CA GLU A 27 -2.339 1.606 8.736 1.00 0.00 C ATOM 370 C GLU A 27 -1.112 0.728 8.564 1.00 0.00 C ATOM 371 O GLU A 27 0.012 1.118 8.877 1.00 0.00 O ATOM 372 CB GLU A 27 -2.758 1.653 10.192 1.00 0.00 C ATOM 373 CG GLU A 27 -4.036 2.441 10.437 1.00 0.00 C ATOM 374 CD GLU A 27 -4.608 2.200 11.813 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.929 1.036 12.121 1.00 0.00 O ATOM 376 OE2 GLU A 27 -4.739 3.172 12.585 1.00 0.00 O ATOM 0 H GLU A 27 -4.055 0.452 8.474 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.087 2.610 8.396 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.895 0.634 10.554 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.952 2.094 10.779 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.833 3.505 10.313 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.777 2.168 9.686 1.00 0.00 H new ATOM 383 N SER A 28 -1.355 -0.458 8.050 1.00 0.00 N ATOM 384 CA SER A 28 -0.322 -1.422 7.793 1.00 0.00 C ATOM 385 C SER A 28 -0.456 -1.887 6.355 1.00 0.00 C ATOM 386 O SER A 28 -1.360 -1.445 5.642 1.00 0.00 O ATOM 387 CB SER A 28 -0.476 -2.599 8.752 1.00 0.00 C ATOM 388 OG SER A 28 -1.839 -2.979 8.872 1.00 0.00 O ATOM 0 H SER A 28 -2.290 -0.778 7.798 1.00 0.00 H new ATOM 0 HA SER A 28 0.663 -0.981 7.945 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.111 -3.444 8.394 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.082 -2.329 9.732 1.00 0.00 H new ATOM 0 HG SER A 28 -1.914 -3.736 9.490 1.00 0.00 H new ATOM 394 N CYS A 29 0.417 -2.778 5.917 1.00 0.00 N ATOM 395 CA CYS A 29 0.330 -3.279 4.562 1.00 0.00 C ATOM 396 C CYS A 29 -0.941 -4.095 4.393 1.00 0.00 C ATOM 397 O CYS A 29 -1.538 -4.556 5.366 1.00 0.00 O ATOM 398 CB CYS A 29 1.551 -4.116 4.211 1.00 0.00 C ATOM 399 SG CYS A 29 3.131 -3.223 4.421 1.00 0.00 S ATOM 0 H CYS A 29 1.182 -3.163 6.472 1.00 0.00 H new ATOM 0 HA CYS A 29 0.300 -2.429 3.880 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.562 -5.009 4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.467 -4.451 3.177 1.00 0.00 H new ATOM 404 N THR A 30 -1.345 -4.267 3.160 1.00 0.00 N ATOM 405 CA THR A 30 -2.549 -5.016 2.847 1.00 0.00 C ATOM 406 C THR A 30 -2.297 -5.934 1.670 1.00 0.00 C ATOM 407 O THR A 30 -1.286 -5.825 0.988 1.00 0.00 O ATOM 408 CB THR A 30 -3.694 -4.054 2.486 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.900 -4.761 2.274 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.411 -3.260 1.226 1.00 0.00 C ATOM 0 H THR A 30 -0.856 -3.897 2.345 1.00 0.00 H new ATOM 0 HA THR A 30 -2.825 -5.604 3.722 1.00 0.00 H new ATOM 0 HB THR A 30 -3.782 -3.372 3.332 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.659 -4.148 2.365 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.251 -2.597 1.017 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.507 -2.667 1.365 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.272 -3.944 0.389 1.00 0.00 H new ATOM 418 N SER A 31 -3.247 -6.794 1.408 1.00 0.00 N ATOM 419 CA SER A 31 -3.174 -7.687 0.281 1.00 0.00 C ATOM 420 C SER A 31 -4.420 -7.460 -0.567 1.00 0.00 C ATOM 421 O SER A 31 -4.772 -8.260 -1.436 1.00 0.00 O ATOM 422 CB SER A 31 -3.046 -9.134 0.760 1.00 0.00 C ATOM 423 OG SER A 31 -4.108 -9.481 1.637 1.00 0.00 O ATOM 0 H SER A 31 -4.092 -6.895 1.970 1.00 0.00 H new ATOM 0 HA SER A 31 -2.291 -7.488 -0.326 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.046 -9.805 -0.099 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.092 -9.268 1.269 1.00 0.00 H new ATOM 0 HG SER A 31 -4.002 -10.411 1.927 1.00 0.00 H new ATOM 429 N ALA A 32 -5.078 -6.329 -0.277 1.00 0.00 N ATOM 430 CA ALA A 32 -6.299 -5.907 -0.959 1.00 0.00 C ATOM 431 C ALA A 32 -6.064 -5.711 -2.444 1.00 0.00 C ATOM 432 O ALA A 32 -5.026 -5.198 -2.851 1.00 0.00 O ATOM 433 CB ALA A 32 -6.816 -4.608 -0.341 1.00 0.00 C ATOM 0 H ALA A 32 -4.771 -5.678 0.446 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.043 -6.694 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.727 -4.298 -0.854 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.031 -4.768 0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.059 -3.830 -0.443 1.00 0.00 H new ATOM 439 N GLY A 33 -7.032 -6.120 -3.255 1.00 0.00 N ATOM 440 CA GLY A 33 -6.904 -5.981 -4.693 1.00 0.00 C ATOM 441 C GLY A 33 -5.939 -6.986 -5.290 1.00 0.00 C ATOM 442 O GLY A 33 -5.822 -7.085 -6.512 1.00 0.00 O ATOM 0 H GLY A 33 -7.904 -6.546 -2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.883 -6.104 -5.155 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.565 -4.972 -4.928 1.00 0.00 H new ATOM 446 N ARG A 34 -5.243 -7.727 -4.434 1.00 0.00 N ATOM 447 CA ARG A 34 -4.288 -8.717 -4.891 1.00 0.00 C ATOM 448 C ARG A 34 -4.792 -10.125 -4.611 1.00 0.00 C ATOM 449 O ARG A 34 -5.099 -10.883 -5.534 1.00 0.00 O ATOM 450 CB ARG A 34 -2.943 -8.526 -4.195 1.00 0.00 C ATOM 451 CG ARG A 34 -2.289 -7.183 -4.445 1.00 0.00 C ATOM 452 CD ARG A 34 -0.775 -7.281 -4.297 1.00 0.00 C ATOM 453 NE ARG A 34 -0.207 -8.286 -5.193 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.089 -8.129 -6.511 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.468 -6.996 -7.086 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.409 -9.109 -7.250 1.00 0.00 N ATOM 0 H ARG A 34 -5.326 -7.657 -3.420 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.165 -8.585 -5.966 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.083 -8.653 -3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.264 -9.313 -4.523 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.539 -6.833 -5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.680 -6.447 -3.743 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.325 -6.311 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.526 -7.531 -3.266 1.00 0.00 H new ATOM 0 HE ARG A 34 0.119 -9.162 -4.784 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.852 -6.240 -6.519 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.376 -6.881 -8.095 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.701 -9.982 -6.810 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.500 -8.991 -8.259 1.00 0.00 H new ATOM 470 N SER A 35 -4.854 -10.461 -3.318 1.00 0.00 N ATOM 471 CA SER A 35 -5.294 -11.777 -2.837 1.00 0.00 C ATOM 472 C SER A 35 -4.516 -12.915 -3.506 1.00 0.00 C ATOM 473 O SER A 35 -5.035 -14.016 -3.695 1.00 0.00 O ATOM 474 CB SER A 35 -6.816 -11.966 -3.002 1.00 0.00 C ATOM 475 OG SER A 35 -7.247 -11.750 -4.339 1.00 0.00 O ATOM 0 H SER A 35 -4.597 -9.820 -2.567 1.00 0.00 H new ATOM 0 HA SER A 35 -5.074 -11.815 -1.770 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.090 -12.975 -2.693 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.339 -11.277 -2.339 1.00 0.00 H new ATOM 0 HG SER A 35 -6.472 -11.762 -4.939 1.00 0.00 H new ATOM 481 N ASP A 36 -3.260 -12.642 -3.849 1.00 0.00 N ATOM 482 CA ASP A 36 -2.401 -13.634 -4.478 1.00 0.00 C ATOM 483 C ASP A 36 -1.401 -14.181 -3.483 1.00 0.00 C ATOM 484 O ASP A 36 -1.575 -15.270 -2.940 1.00 0.00 O ATOM 485 CB ASP A 36 -1.679 -13.048 -5.704 1.00 0.00 C ATOM 486 CG ASP A 36 -1.306 -11.586 -5.567 1.00 0.00 C ATOM 487 OD1 ASP A 36 -0.405 -11.260 -4.766 1.00 0.00 O ATOM 488 OD2 ASP A 36 -1.908 -10.764 -6.277 1.00 0.00 O ATOM 0 H ASP A 36 -2.815 -11.736 -3.700 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.032 -14.454 -4.821 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.774 -13.626 -5.889 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.318 -13.168 -6.579 1.00 0.00 H new ATOM 493 N GLY A 37 -0.365 -13.419 -3.250 1.00 0.00 N ATOM 494 CA GLY A 37 0.656 -13.815 -2.325 1.00 0.00 C ATOM 495 C GLY A 37 1.403 -12.645 -1.719 1.00 0.00 C ATOM 496 O GLY A 37 1.796 -12.699 -0.553 1.00 0.00 O ATOM 0 H GLY A 37 -0.208 -12.514 -3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.204 -14.402 -1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.366 -14.465 -2.835 1.00 0.00 H new ATOM 500 N LYS A 38 1.634 -11.598 -2.505 1.00 0.00 N ATOM 501 CA LYS A 38 2.374 -10.440 -2.022 1.00 0.00 C ATOM 502 C LYS A 38 1.468 -9.406 -1.372 1.00 0.00 C ATOM 503 O LYS A 38 0.384 -9.108 -1.876 1.00 0.00 O ATOM 504 CB LYS A 38 3.089 -9.766 -3.183 1.00 0.00 C ATOM 505 CG LYS A 38 3.544 -10.725 -4.260 1.00 0.00 C ATOM 506 CD LYS A 38 4.656 -11.627 -3.766 1.00 0.00 C ATOM 507 CE LYS A 38 5.119 -12.582 -4.851 1.00 0.00 C ATOM 508 NZ LYS A 38 6.233 -13.443 -4.380 1.00 0.00 N ATOM 0 H LYS A 38 1.321 -11.529 -3.473 1.00 0.00 H new ATOM 0 HA LYS A 38 3.081 -10.806 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.423 -9.026 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.956 -9.227 -2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.700 -11.332 -4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.889 -10.162 -5.128 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.497 -11.020 -3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.309 -12.195 -2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.284 -13.207 -5.168 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.441 -12.014 -5.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.525 -14.083 -5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.038 -12.847 -4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.917 -14.003 -3.562 1.00 0.00 H new ATOM 522 N MET A 39 1.951 -8.811 -0.291 1.00 0.00 N ATOM 523 CA MET A 39 1.225 -7.761 0.379 1.00 0.00 C ATOM 524 C MET A 39 1.852 -6.441 -0.038 1.00 0.00 C ATOM 525 O MET A 39 3.044 -6.384 -0.333 1.00 0.00 O ATOM 526 CB MET A 39 1.263 -7.929 1.903 1.00 0.00 C ATOM 527 CG MET A 39 0.679 -9.242 2.410 1.00 0.00 C ATOM 528 SD MET A 39 1.739 -10.666 2.088 1.00 0.00 S ATOM 529 CE MET A 39 0.715 -11.994 2.708 1.00 0.00 C ATOM 0 H MET A 39 2.847 -9.044 0.136 1.00 0.00 H new ATOM 0 HA MET A 39 0.173 -7.795 0.095 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.297 -7.853 2.238 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.718 -7.103 2.360 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.504 -9.163 3.483 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.291 -9.406 1.940 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.234 -12.944 2.579 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.511 -11.832 3.766 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.225 -12.016 2.157 1.00 0.00 H new ATOM 539 N TRP A 40 1.060 -5.395 -0.107 1.00 0.00 N ATOM 540 CA TRP A 40 1.566 -4.104 -0.541 1.00 0.00 C ATOM 541 C TRP A 40 1.060 -2.971 0.349 1.00 0.00 C ATOM 542 O TRP A 40 0.487 -3.203 1.409 1.00 0.00 O ATOM 543 CB TRP A 40 1.123 -3.845 -1.981 1.00 0.00 C ATOM 544 CG TRP A 40 -0.368 -3.836 -2.119 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.222 -4.901 -2.074 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.189 -2.679 -2.259 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.514 -4.471 -2.197 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.517 -3.112 -2.310 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.924 -1.320 -2.350 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.577 -2.233 -2.448 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -1.979 -0.443 -2.486 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.292 -0.905 -2.530 1.00 0.00 C ATOM 0 H TRP A 40 0.068 -5.408 0.129 1.00 0.00 H new ATOM 0 HA TRP A 40 2.654 -4.130 -0.473 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.523 -2.888 -2.316 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.542 -4.612 -2.632 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.921 -5.932 -1.958 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.340 -5.069 -2.203 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.092 -0.955 -2.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.596 -2.589 -2.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.785 0.617 -2.559 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.100 -0.195 -2.631 1.00 0.00 H new ATOM 563 N CYS A 41 1.266 -1.748 -0.117 1.00 0.00 N ATOM 564 CA CYS A 41 0.833 -0.546 0.578 1.00 0.00 C ATOM 565 C CYS A 41 0.833 0.626 -0.397 1.00 0.00 C ATOM 566 O CYS A 41 1.696 0.709 -1.268 1.00 0.00 O ATOM 567 CB CYS A 41 1.730 -0.249 1.786 1.00 0.00 C ATOM 568 SG CYS A 41 3.515 -0.480 1.495 1.00 0.00 S ATOM 0 H CYS A 41 1.744 -1.561 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.178 -0.702 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.559 0.780 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.426 -0.891 2.612 1.00 0.00 H new ATOM 573 N ALA A 42 -0.144 1.515 -0.279 1.00 0.00 N ATOM 574 CA ALA A 42 -0.224 2.654 -1.183 1.00 0.00 C ATOM 575 C ALA A 42 0.840 3.673 -0.861 1.00 0.00 C ATOM 576 O ALA A 42 1.256 3.811 0.287 1.00 0.00 O ATOM 577 CB ALA A 42 -1.586 3.315 -1.129 1.00 0.00 C ATOM 0 H ALA A 42 -0.882 1.472 0.423 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.063 2.272 -2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.608 4.160 -1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.352 2.594 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.780 3.666 -0.116 1.00 0.00 H new ATOM 583 N THR A 43 1.263 4.391 -1.878 1.00 0.00 N ATOM 584 CA THR A 43 2.270 5.415 -1.719 1.00 0.00 C ATOM 585 C THR A 43 1.596 6.781 -1.662 1.00 0.00 C ATOM 586 O THR A 43 2.241 7.826 -1.782 1.00 0.00 O ATOM 587 CB THR A 43 3.273 5.297 -2.864 1.00 0.00 C ATOM 588 OG1 THR A 43 2.649 5.540 -4.118 1.00 0.00 O ATOM 589 CG2 THR A 43 3.882 3.915 -2.927 1.00 0.00 C ATOM 0 H THR A 43 0.921 4.282 -2.833 1.00 0.00 H new ATOM 0 HA THR A 43 2.818 5.290 -0.785 1.00 0.00 H new ATOM 0 HB THR A 43 4.046 6.040 -2.670 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.020 4.932 -4.791 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.591 3.867 -3.754 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.400 3.703 -1.992 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.095 3.177 -3.081 1.00 0.00 H new ATOM 597 N THR A 44 0.281 6.744 -1.456 1.00 0.00 N ATOM 598 CA THR A 44 -0.545 7.936 -1.350 1.00 0.00 C ATOM 599 C THR A 44 -1.513 7.762 -0.183 1.00 0.00 C ATOM 600 O THR A 44 -1.839 6.631 0.188 1.00 0.00 O ATOM 601 CB THR A 44 -1.313 8.168 -2.658 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.130 7.048 -2.977 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.410 8.417 -3.848 1.00 0.00 C ATOM 0 H THR A 44 -0.243 5.874 -1.358 1.00 0.00 H new ATOM 0 HA THR A 44 0.086 8.807 -1.171 1.00 0.00 H new ATOM 0 HB THR A 44 -1.914 9.059 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.074 7.307 -2.929 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.018 8.573 -4.739 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.199 9.302 -3.664 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.240 7.555 -3.998 1.00 0.00 H new ATOM 611 N ALA A 45 -1.962 8.871 0.400 1.00 0.00 N ATOM 612 CA ALA A 45 -2.890 8.814 1.529 1.00 0.00 C ATOM 613 C ALA A 45 -4.187 8.126 1.120 1.00 0.00 C ATOM 614 O ALA A 45 -4.734 7.308 1.861 1.00 0.00 O ATOM 615 CB ALA A 45 -3.168 10.210 2.077 1.00 0.00 C ATOM 0 H ALA A 45 -1.701 9.814 0.113 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.425 8.228 2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.861 10.140 2.916 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.235 10.661 2.414 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.608 10.827 1.294 1.00 0.00 H new ATOM 621 N ASN A 46 -4.656 8.442 -0.079 1.00 0.00 N ATOM 622 CA ASN A 46 -5.864 7.845 -0.617 1.00 0.00 C ATOM 623 C ASN A 46 -5.502 7.085 -1.881 1.00 0.00 C ATOM 624 O ASN A 46 -5.089 7.676 -2.882 1.00 0.00 O ATOM 625 CB ASN A 46 -6.917 8.918 -0.899 1.00 0.00 C ATOM 626 CG ASN A 46 -8.220 8.336 -1.387 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.309 7.825 -2.499 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.238 8.396 -0.546 1.00 0.00 N ATOM 0 H ASN A 46 -4.210 9.116 -0.701 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.294 7.156 0.110 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.097 9.493 0.009 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.532 9.613 -1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.143 8.008 -0.812 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.119 8.830 0.369 1.00 0.00 H new ATOM 635 N TYR A 47 -5.607 5.771 -1.809 1.00 0.00 N ATOM 636 CA TYR A 47 -5.243 4.917 -2.930 1.00 0.00 C ATOM 637 C TYR A 47 -6.333 4.859 -3.993 1.00 0.00 C ATOM 638 O TYR A 47 -6.042 4.649 -5.164 1.00 0.00 O ATOM 639 CB TYR A 47 -4.915 3.506 -2.440 1.00 0.00 C ATOM 640 CG TYR A 47 -4.409 2.591 -3.532 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.097 2.674 -3.977 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.241 1.657 -4.124 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.634 1.845 -4.975 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.780 0.827 -5.125 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.483 0.925 -5.546 1.00 0.00 C ATOM 646 OH TYR A 47 -3.036 0.104 -6.547 1.00 0.00 O ATOM 0 H TYR A 47 -5.941 5.269 -0.986 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.359 5.357 -3.392 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.164 3.569 -1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.808 3.068 -1.995 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.430 3.399 -3.535 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.267 1.577 -3.797 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.609 1.917 -5.308 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.442 0.102 -5.575 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.058 0.150 -6.596 1.00 0.00 H new ATOM 656 N ASP A 48 -7.583 5.026 -3.591 1.00 0.00 N ATOM 657 CA ASP A 48 -8.697 4.977 -4.537 1.00 0.00 C ATOM 658 C ASP A 48 -8.548 6.010 -5.650 1.00 0.00 C ATOM 659 O ASP A 48 -8.900 5.757 -6.803 1.00 0.00 O ATOM 660 CB ASP A 48 -10.027 5.203 -3.825 1.00 0.00 C ATOM 661 CG ASP A 48 -10.423 4.042 -2.950 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.377 2.893 -3.431 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.799 4.281 -1.789 1.00 0.00 O ATOM 0 H ASP A 48 -7.855 5.196 -2.623 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.683 3.982 -4.982 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.960 6.105 -3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.807 5.376 -4.567 1.00 0.00 H new ATOM 668 N ASP A 49 -8.054 7.181 -5.283 1.00 0.00 N ATOM 669 CA ASP A 49 -7.879 8.281 -6.221 1.00 0.00 C ATOM 670 C ASP A 49 -6.627 8.141 -7.089 1.00 0.00 C ATOM 671 O ASP A 49 -6.718 8.122 -8.315 1.00 0.00 O ATOM 672 CB ASP A 49 -7.807 9.606 -5.460 1.00 0.00 C ATOM 673 CG ASP A 49 -9.115 9.994 -4.810 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.127 9.307 -5.038 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.127 10.999 -4.075 1.00 0.00 O ATOM 0 H ASP A 49 -7.763 7.397 -4.329 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.742 8.259 -6.886 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.035 9.535 -4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.502 10.396 -6.147 1.00 0.00 H new ATOM 680 N ASP A 50 -5.457 8.110 -6.453 1.00 0.00 N ATOM 681 CA ASP A 50 -4.181 8.049 -7.181 1.00 0.00 C ATOM 682 C ASP A 50 -3.780 6.651 -7.642 1.00 0.00 C ATOM 683 O ASP A 50 -3.043 6.521 -8.620 1.00 0.00 O ATOM 684 CB ASP A 50 -3.065 8.633 -6.319 1.00 0.00 C ATOM 685 CG ASP A 50 -3.221 10.116 -6.111 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.232 10.859 -7.112 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.335 10.545 -4.947 1.00 0.00 O ATOM 0 H ASP A 50 -5.361 8.126 -5.438 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.332 8.637 -8.086 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.056 8.131 -5.351 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.103 8.434 -6.790 1.00 0.00 H new ATOM 692 N ARG A 51 -4.257 5.619 -6.954 1.00 0.00 N ATOM 693 CA ARG A 51 -3.947 4.234 -7.295 1.00 0.00 C ATOM 694 C ARG A 51 -2.455 3.978 -7.510 1.00 0.00 C ATOM 695 O ARG A 51 -2.061 3.276 -8.443 1.00 0.00 O ATOM 696 CB ARG A 51 -4.757 3.820 -8.500 1.00 0.00 C ATOM 697 CG ARG A 51 -6.231 3.955 -8.227 1.00 0.00 C ATOM 698 CD ARG A 51 -6.976 2.715 -8.630 1.00 0.00 C ATOM 699 NE ARG A 51 -6.883 2.474 -10.065 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.372 1.399 -10.675 1.00 0.00 C ATOM 701 NH1 ARG A 51 -7.982 0.450 -9.972 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.241 1.281 -11.987 1.00 0.00 N ATOM 0 H ARG A 51 -4.869 5.718 -6.144 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.223 3.618 -6.439 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.484 4.436 -9.356 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.525 2.788 -8.763 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.390 4.149 -7.166 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.627 4.813 -8.771 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.575 1.857 -8.090 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.023 2.810 -8.344 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.413 3.175 -10.637 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.076 0.545 -8.961 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.356 -0.373 -10.444 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.768 2.011 -12.520 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.613 0.460 -12.465 1.00 0.00 H new ATOM 716 N LYS A 52 -1.638 4.500 -6.603 1.00 0.00 N ATOM 717 CA LYS A 52 -0.203 4.281 -6.659 1.00 0.00 C ATOM 718 C LYS A 52 0.180 3.397 -5.497 1.00 0.00 C ATOM 719 O LYS A 52 -0.096 3.714 -4.338 1.00 0.00 O ATOM 720 CB LYS A 52 0.569 5.601 -6.649 1.00 0.00 C ATOM 721 CG LYS A 52 0.404 6.389 -7.939 1.00 0.00 C ATOM 722 CD LYS A 52 0.940 7.804 -7.821 1.00 0.00 C ATOM 723 CE LYS A 52 0.712 8.589 -9.104 1.00 0.00 C ATOM 724 NZ LYS A 52 1.298 9.956 -9.045 1.00 0.00 N ATOM 0 H LYS A 52 -1.947 5.077 -5.821 1.00 0.00 H new ATOM 0 HA LYS A 52 0.060 3.789 -7.595 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.229 6.209 -5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.627 5.397 -6.486 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.922 5.872 -8.747 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.652 6.424 -8.209 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.452 8.312 -6.989 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.006 7.774 -7.595 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.149 8.045 -9.942 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.358 8.664 -9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.116 10.451 -9.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.864 10.486 -8.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.324 9.887 -8.889 1.00 0.00 H new ATOM 738 N TRP A 53 0.719 2.240 -5.819 1.00 0.00 N ATOM 739 CA TRP A 53 1.026 1.252 -4.811 1.00 0.00 C ATOM 740 C TRP A 53 2.437 0.690 -4.895 1.00 0.00 C ATOM 741 O TRP A 53 3.193 0.967 -5.826 1.00 0.00 O ATOM 742 CB TRP A 53 0.027 0.126 -4.982 1.00 0.00 C ATOM 743 CG TRP A 53 0.139 -0.551 -6.307 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.197 -0.086 -7.550 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.667 -1.833 -6.490 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.093 -1.042 -8.493 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.625 -2.133 -7.858 1.00 0.00 C ATOM 748 CE3 TRP A 53 1.164 -2.751 -5.597 1.00 0.00 C ATOM 749 CZ2 TRP A 53 1.082 -3.349 -8.358 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.620 -3.960 -6.078 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.575 -4.253 -7.450 1.00 0.00 C ATOM 0 H TRP A 53 0.953 1.962 -6.772 1.00 0.00 H new ATOM 0 HA TRP A 53 0.963 1.735 -3.836 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.175 -0.608 -4.190 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -0.982 0.521 -4.865 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.625 0.884 -7.757 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.062 -0.954 -9.497 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.197 -2.530 -4.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.050 -3.572 -9.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.017 -4.691 -5.390 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.936 -5.209 -7.799 1.00 0.00 H new ATOM 762 N GLY A 54 2.749 -0.129 -3.901 1.00 0.00 N ATOM 763 CA GLY A 54 4.035 -0.788 -3.799 1.00 0.00 C ATOM 764 C GLY A 54 3.984 -1.861 -2.737 1.00 0.00 C ATOM 765 O GLY A 54 3.327 -1.681 -1.723 1.00 0.00 O ATOM 0 H GLY A 54 2.109 -0.354 -3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.304 -1.228 -4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.808 -0.059 -3.554 1.00 0.00 H new ATOM 769 N PHE A 55 4.655 -2.975 -2.968 1.00 0.00 N ATOM 770 CA PHE A 55 4.676 -4.088 -2.032 1.00 0.00 C ATOM 771 C PHE A 55 5.229 -3.676 -0.677 1.00 0.00 C ATOM 772 O PHE A 55 5.924 -2.667 -0.549 1.00 0.00 O ATOM 773 CB PHE A 55 5.517 -5.233 -2.597 1.00 0.00 C ATOM 774 CG PHE A 55 4.861 -6.007 -3.705 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.522 -5.830 -4.009 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.590 -6.925 -4.437 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.928 -6.556 -5.023 1.00 0.00 C ATOM 778 CE2 PHE A 55 5.001 -7.654 -5.451 1.00 0.00 C ATOM 779 CZ PHE A 55 3.669 -7.469 -5.745 1.00 0.00 C ATOM 0 H PHE A 55 5.203 -3.135 -3.813 1.00 0.00 H new ATOM 0 HA PHE A 55 3.646 -4.417 -1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.459 -4.826 -2.965 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.761 -5.920 -1.787 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.936 -5.117 -3.448 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.636 -7.074 -4.213 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.883 -6.409 -5.251 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.585 -8.368 -6.013 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.205 -8.037 -6.538 1.00 0.00 H new ATOM 789 N CYS A 56 4.914 -4.479 0.322 1.00 0.00 N ATOM 790 CA CYS A 56 5.357 -4.243 1.680 1.00 0.00 C ATOM 791 C CYS A 56 6.857 -4.492 1.788 1.00 0.00 C ATOM 792 O CYS A 56 7.366 -5.474 1.248 1.00 0.00 O ATOM 793 CB CYS A 56 4.596 -5.184 2.621 1.00 0.00 C ATOM 794 SG CYS A 56 4.561 -4.664 4.369 1.00 0.00 S ATOM 0 H CYS A 56 4.341 -5.316 0.212 1.00 0.00 H new ATOM 0 HA CYS A 56 5.157 -3.208 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.570 -5.278 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.046 -6.175 2.561 1.00 0.00 H new ATOM 799 N PRO A 57 7.598 -3.615 2.493 1.00 0.00 N ATOM 800 CA PRO A 57 9.051 -3.765 2.672 1.00 0.00 C ATOM 801 C PRO A 57 9.397 -4.893 3.627 1.00 0.00 C ATOM 802 O PRO A 57 10.555 -5.129 3.983 1.00 0.00 O ATOM 803 CB PRO A 57 9.461 -2.417 3.237 1.00 0.00 C ATOM 804 CG PRO A 57 8.274 -2.020 4.021 1.00 0.00 C ATOM 805 CD PRO A 57 7.094 -2.412 3.179 1.00 0.00 C ATOM 0 HA PRO A 57 9.566 -4.025 1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.352 -2.493 3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.685 -1.698 2.449 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.253 -2.525 4.987 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.275 -0.949 4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.213 -2.626 3.784 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.815 -1.627 2.476 1.00 0.00 H new ATOM 813 N ASP A 58 8.357 -5.576 4.002 1.00 0.00 N ATOM 814 CA ASP A 58 8.412 -6.715 4.899 1.00 0.00 C ATOM 815 C ASP A 58 7.473 -7.798 4.379 1.00 0.00 C ATOM 816 O ASP A 58 6.311 -7.875 4.784 1.00 0.00 O ATOM 817 CB ASP A 58 8.012 -6.284 6.312 1.00 0.00 C ATOM 818 CG ASP A 58 8.330 -7.323 7.360 1.00 0.00 C ATOM 819 OD1 ASP A 58 7.680 -8.383 7.376 1.00 0.00 O ATOM 820 OD2 ASP A 58 9.245 -7.082 8.169 1.00 0.00 O ATOM 0 H ASP A 58 7.412 -5.357 3.688 1.00 0.00 H new ATOM 0 HA ASP A 58 9.427 -7.110 4.939 1.00 0.00 H new ATOM 0 HB2 ASP A 58 8.526 -5.356 6.561 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.943 -6.072 6.332 1.00 0.00 H new ATOM 825 N GLN A 59 7.973 -8.607 3.454 1.00 0.00 N ATOM 826 CA GLN A 59 7.174 -9.670 2.853 1.00 0.00 C ATOM 827 C GLN A 59 7.392 -10.991 3.579 1.00 0.00 C ATOM 828 O GLN A 59 6.576 -11.908 3.477 1.00 0.00 O ATOM 829 CB GLN A 59 7.537 -9.838 1.371 1.00 0.00 C ATOM 830 CG GLN A 59 7.334 -8.586 0.532 1.00 0.00 C ATOM 831 CD GLN A 59 5.873 -8.264 0.293 1.00 0.00 C ATOM 832 OE1 GLN A 59 5.116 -8.012 1.229 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.467 -8.278 -0.968 1.00 0.00 N ATOM 0 H GLN A 59 8.929 -8.548 3.103 1.00 0.00 H new ATOM 0 HA GLN A 59 6.124 -9.389 2.940 1.00 0.00 H new ATOM 0 HB2 GLN A 59 8.580 -10.146 1.297 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.936 -10.644 0.951 1.00 0.00 H new ATOM 0 HG2 GLN A 59 7.810 -7.741 1.029 1.00 0.00 H new ATOM 0 HG3 GLN A 59 7.834 -8.714 -0.428 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.128 -8.492 -1.714 1.00 0.00 H new ATOM 0 HE22 GLN A 59 4.493 -8.075 -1.192 1.00 0.00 H new ATOM 842 N GLY A 60 8.506 -11.089 4.294 1.00 0.00 N ATOM 843 CA GLY A 60 8.825 -12.304 5.011 1.00 0.00 C ATOM 844 C GLY A 60 10.232 -12.777 4.723 1.00 0.00 C ATOM 845 O GLY A 60 10.388 -13.907 4.233 1.00 0.00 O ATOM 0 H GLY A 60 9.196 -10.344 4.389 1.00 0.00 H new ATOM 0 HA2 GLY A 60 8.711 -12.134 6.082 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.116 -13.085 4.735 1.00 0.00 H new TER 849 GLY A 60