USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 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 42 THR OG1 : rot 180:sc= 0.402 USER MOD Set 1.2: A 45 GLN : amide:sc= -2.1 K(o=-1.7,f=-6.6!) USER MOD Single : A 1 GLY N :NH3+ -142:sc= 0.0527 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 13 HIS : no HD1:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 18 GLN : amide:sc= -2.46! C(o=-2.5!,f=-4.2!) USER MOD Single : A 25 GLN : amide:sc= -0.365 K(o=-0.37,f=-1.5) USER MOD Single : A 28 GLN : amide:sc= -0.0401 X(o=-0.04,f=-0.32) USER MOD Single : A 29 GLN : amide:sc= -0.392 X(o=-0.39,f=-0.39) USER MOD Single : A 32 LYS NZ :NH3+ 154:sc= 0.288 (180deg=0.0433) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -3.22 K(o=-3.2,f=-2.2) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 46 CYS SG : rot -18:sc= 0.143 USER MOD Single : A 47 GLN : amide:sc= -8.17! C(o=-8.2!,f=-9.6!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 55:sc= 0.667 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.526 2.390 -26.908 1.00 0.00 N ATOM 2 CA GLY A 1 -1.116 1.073 -26.744 1.00 0.00 C ATOM 3 C GLY A 1 -0.369 0.266 -25.680 1.00 0.00 C ATOM 4 O GLY A 1 0.169 0.833 -24.730 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.279 3.091 -27.064 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.008 2.640 -26.051 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.116 2.383 -27.726 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.164 1.173 -26.461 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.092 0.539 -27.694 1.00 0.00 H new ATOM 8 N SER A 2 -0.359 -1.045 -25.876 1.00 0.00 N ATOM 9 CA SER A 2 0.313 -1.936 -24.945 1.00 0.00 C ATOM 10 C SER A 2 1.700 -2.299 -25.479 1.00 0.00 C ATOM 11 O SER A 2 1.829 -3.164 -26.344 1.00 0.00 O ATOM 12 CB SER A 2 -0.511 -3.201 -24.700 1.00 0.00 C ATOM 13 OG SER A 2 0.241 -4.206 -24.024 1.00 0.00 O ATOM 0 H SER A 2 -0.805 -1.511 -26.666 1.00 0.00 H new ATOM 0 HA SER A 2 0.422 -1.418 -23.992 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.393 -2.951 -24.111 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.865 -3.593 -25.653 1.00 0.00 H new ATOM 0 HG SER A 2 -0.321 -4.997 -23.885 1.00 0.00 H new ATOM 18 N SER A 3 2.704 -1.622 -24.940 1.00 0.00 N ATOM 19 CA SER A 3 4.076 -1.864 -25.351 1.00 0.00 C ATOM 20 C SER A 3 5.012 -1.736 -24.148 1.00 0.00 C ATOM 21 O SER A 3 5.752 -2.667 -23.831 1.00 0.00 O ATOM 22 CB SER A 3 4.498 -0.896 -26.457 1.00 0.00 C ATOM 23 OG SER A 3 5.903 -0.932 -26.692 1.00 0.00 O ATOM 0 H SER A 3 2.594 -0.906 -24.222 1.00 0.00 H new ATOM 0 HA SER A 3 4.141 -2.877 -25.748 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.970 -1.145 -27.378 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.202 0.117 -26.184 1.00 0.00 H new ATOM 0 HG SER A 3 6.131 -0.301 -27.406 1.00 0.00 H new ATOM 28 N GLY A 4 4.952 -0.576 -23.511 1.00 0.00 N ATOM 29 CA GLY A 4 5.786 -0.315 -22.351 1.00 0.00 C ATOM 30 C GLY A 4 5.367 -1.190 -21.167 1.00 0.00 C ATOM 31 O GLY A 4 4.198 -1.211 -20.790 1.00 0.00 O ATOM 0 H GLY A 4 4.338 0.194 -23.777 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.830 -0.507 -22.598 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.712 0.737 -22.075 1.00 0.00 H new ATOM 35 N SER A 5 6.348 -1.890 -20.615 1.00 0.00 N ATOM 36 CA SER A 5 6.096 -2.765 -19.482 1.00 0.00 C ATOM 37 C SER A 5 5.796 -1.931 -18.234 1.00 0.00 C ATOM 38 O SER A 5 6.443 -0.913 -17.994 1.00 0.00 O ATOM 39 CB SER A 5 7.285 -3.691 -19.227 1.00 0.00 C ATOM 40 OG SER A 5 6.999 -4.665 -18.226 1.00 0.00 O ATOM 0 H SER A 5 7.318 -1.869 -20.931 1.00 0.00 H new ATOM 0 HA SER A 5 5.230 -3.385 -19.714 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.558 -4.194 -20.155 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.147 -3.098 -18.920 1.00 0.00 H new ATOM 0 HG SER A 5 7.783 -5.238 -18.094 1.00 0.00 H new ATOM 45 N SER A 6 4.816 -2.395 -17.473 1.00 0.00 N ATOM 46 CA SER A 6 4.423 -1.705 -16.257 1.00 0.00 C ATOM 47 C SER A 6 5.108 -2.344 -15.048 1.00 0.00 C ATOM 48 O SER A 6 5.665 -3.435 -15.151 1.00 0.00 O ATOM 49 CB SER A 6 2.903 -1.727 -16.078 1.00 0.00 C ATOM 50 OG SER A 6 2.235 -0.984 -17.095 1.00 0.00 O ATOM 0 H SER A 6 4.283 -3.241 -17.675 1.00 0.00 H new ATOM 0 HA SER A 6 4.738 -0.665 -16.337 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.551 -2.759 -16.092 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.647 -1.316 -15.101 1.00 0.00 H new ATOM 0 HG SER A 6 1.267 -1.024 -16.947 1.00 0.00 H new ATOM 55 N GLY A 7 5.045 -1.637 -13.929 1.00 0.00 N ATOM 56 CA GLY A 7 5.654 -2.121 -12.702 1.00 0.00 C ATOM 57 C GLY A 7 6.362 -0.989 -11.957 1.00 0.00 C ATOM 58 O GLY A 7 7.071 -0.188 -12.565 1.00 0.00 O ATOM 0 H GLY A 7 4.581 -0.732 -13.847 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.889 -2.560 -12.061 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.368 -2.911 -12.934 1.00 0.00 H new ATOM 62 N LYS A 8 6.146 -0.956 -10.649 1.00 0.00 N ATOM 63 CA LYS A 8 6.755 0.064 -9.815 1.00 0.00 C ATOM 64 C LYS A 8 7.400 -0.597 -8.595 1.00 0.00 C ATOM 65 O LYS A 8 6.736 -1.323 -7.856 1.00 0.00 O ATOM 66 CB LYS A 8 5.734 1.146 -9.461 1.00 0.00 C ATOM 67 CG LYS A 8 5.780 2.297 -10.468 1.00 0.00 C ATOM 68 CD LYS A 8 6.288 3.582 -9.811 1.00 0.00 C ATOM 69 CE LYS A 8 5.231 4.177 -8.879 1.00 0.00 C ATOM 70 NZ LYS A 8 5.797 5.304 -8.105 1.00 0.00 N ATOM 0 H LYS A 8 5.557 -1.621 -10.147 1.00 0.00 H new ATOM 0 HA LYS A 8 7.551 0.574 -10.358 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.733 0.714 -9.443 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.935 1.527 -8.460 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.429 2.030 -11.302 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.785 2.464 -10.880 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.197 3.372 -9.248 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.550 4.309 -10.580 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.376 4.521 -9.462 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.864 3.409 -8.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.066 5.696 -7.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.598 4.966 -7.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.125 6.044 -8.758 1.00 0.00 H new ATOM 79 N VAL A 9 8.684 -0.322 -8.422 1.00 0.00 N ATOM 80 CA VAL A 9 9.425 -0.882 -7.304 1.00 0.00 C ATOM 81 C VAL A 9 9.065 -2.361 -7.149 1.00 0.00 C ATOM 82 O VAL A 9 8.494 -2.964 -8.057 1.00 0.00 O ATOM 83 CB VAL A 9 9.158 -0.066 -6.038 1.00 0.00 C ATOM 84 CG1 VAL A 9 9.501 1.409 -6.255 1.00 0.00 C ATOM 85 CG2 VAL A 9 7.709 -0.230 -5.576 1.00 0.00 C ATOM 0 H VAL A 9 9.230 0.281 -9.037 1.00 0.00 H new ATOM 0 HA VAL A 9 10.498 -0.826 -7.490 1.00 0.00 H new ATOM 0 HB VAL A 9 9.806 -0.448 -5.249 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.302 1.967 -5.340 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.555 1.503 -6.516 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.890 1.809 -7.064 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.546 0.360 -4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.036 0.113 -6.361 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.512 -1.281 -5.363 1.00 0.00 H new ATOM 95 N LYS A 10 9.413 -2.904 -5.991 1.00 0.00 N ATOM 96 CA LYS A 10 9.135 -4.301 -5.706 1.00 0.00 C ATOM 97 C LYS A 10 8.558 -4.423 -4.295 1.00 0.00 C ATOM 98 O LYS A 10 9.282 -4.284 -3.310 1.00 0.00 O ATOM 99 CB LYS A 10 10.384 -5.155 -5.936 1.00 0.00 C ATOM 100 CG LYS A 10 10.348 -5.820 -7.313 1.00 0.00 C ATOM 101 CD LYS A 10 11.721 -6.380 -7.688 1.00 0.00 C ATOM 102 CE LYS A 10 11.613 -7.363 -8.855 1.00 0.00 C ATOM 103 NZ LYS A 10 11.892 -6.679 -10.137 1.00 0.00 N ATOM 0 H LYS A 10 9.885 -2.401 -5.239 1.00 0.00 H new ATOM 0 HA LYS A 10 8.383 -4.688 -6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.275 -4.533 -5.852 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.454 -5.919 -5.161 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.611 -6.623 -7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.030 -5.095 -8.062 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.390 -5.562 -7.957 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.161 -6.881 -6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.317 -8.183 -8.713 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.615 -7.800 -8.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.814 -7.361 -10.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.205 -5.911 -10.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.854 -6.283 -10.117 1.00 0.00 H new ATOM 112 N TRP A 11 7.259 -4.683 -4.241 1.00 0.00 N ATOM 113 CA TRP A 11 6.577 -4.824 -2.965 1.00 0.00 C ATOM 114 C TRP A 11 6.549 -6.311 -2.608 1.00 0.00 C ATOM 115 O TRP A 11 5.885 -7.102 -3.276 1.00 0.00 O ATOM 116 CB TRP A 11 5.184 -4.195 -3.017 1.00 0.00 C ATOM 117 CG TRP A 11 5.150 -2.721 -2.611 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.748 -1.685 -3.215 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.456 -2.156 -1.478 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.491 -0.499 -2.558 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.680 -0.795 -1.468 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.664 -2.776 -0.495 1.00 0.00 C ATOM 123 CZ2 TRP A 11 4.148 0.063 -0.497 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.140 -1.905 0.468 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.357 -0.533 0.492 1.00 0.00 C ATOM 0 H TRP A 11 6.662 -4.800 -5.059 1.00 0.00 H new ATOM 0 HA TRP A 11 7.109 -4.287 -2.180 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.791 -4.291 -4.029 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.518 -4.757 -2.362 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.355 -1.768 -4.104 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.833 0.425 -2.823 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.475 -3.839 -0.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.338 1.126 -0.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.524 -2.330 1.247 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.917 0.072 1.271 1.00 0.00 H new ATOM 135 N THR A 12 7.278 -6.648 -1.553 1.00 0.00 N ATOM 136 CA THR A 12 7.344 -8.026 -1.098 1.00 0.00 C ATOM 137 C THR A 12 6.203 -8.322 -0.123 1.00 0.00 C ATOM 138 O THR A 12 5.585 -7.403 0.411 1.00 0.00 O ATOM 139 CB THR A 12 8.733 -8.259 -0.499 1.00 0.00 C ATOM 140 OG1 THR A 12 8.913 -7.163 0.394 1.00 0.00 O ATOM 141 CG2 THR A 12 9.852 -8.089 -1.528 1.00 0.00 C ATOM 0 H THR A 12 7.828 -5.990 -1.001 1.00 0.00 H new ATOM 0 HA THR A 12 7.210 -8.723 -1.925 1.00 0.00 H new ATOM 0 HB THR A 12 8.781 -9.262 -0.074 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.789 -7.235 0.828 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.816 -8.265 -1.050 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.713 -8.804 -2.339 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.826 -7.076 -1.930 1.00 0.00 H new ATOM 149 N HIS A 13 5.960 -9.608 0.079 1.00 0.00 N ATOM 150 CA HIS A 13 4.904 -10.037 0.981 1.00 0.00 C ATOM 151 C HIS A 13 4.945 -9.193 2.256 1.00 0.00 C ATOM 152 O HIS A 13 3.931 -8.624 2.662 1.00 0.00 O ATOM 153 CB HIS A 13 5.003 -11.537 1.259 1.00 0.00 C ATOM 154 CG HIS A 13 4.732 -12.405 0.054 1.00 0.00 C ATOM 155 ND1 HIS A 13 3.570 -13.142 -0.094 1.00 0.00 N ATOM 156 CD2 HIS A 13 5.482 -12.645 -1.059 1.00 0.00 C ATOM 157 CE1 HIS A 13 3.629 -13.793 -1.246 1.00 0.00 C ATOM 158 NE2 HIS A 13 4.816 -13.483 -1.843 1.00 0.00 N ATOM 0 H HIS A 13 6.476 -10.367 -0.366 1.00 0.00 H new ATOM 0 HA HIS A 13 3.933 -9.878 0.512 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.000 -11.761 1.638 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.297 -11.797 2.047 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.454 -12.224 -1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.871 -14.453 -1.643 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.138 -13.837 -2.744 1.00 0.00 H new ATOM 165 N GLU A 14 6.126 -9.138 2.854 1.00 0.00 N ATOM 166 CA GLU A 14 6.311 -8.375 4.076 1.00 0.00 C ATOM 167 C GLU A 14 5.755 -6.959 3.906 1.00 0.00 C ATOM 168 O GLU A 14 5.156 -6.409 4.828 1.00 0.00 O ATOM 169 CB GLU A 14 7.787 -8.339 4.481 1.00 0.00 C ATOM 170 CG GLU A 14 8.152 -9.561 5.326 1.00 0.00 C ATOM 171 CD GLU A 14 9.411 -9.297 6.155 1.00 0.00 C ATOM 172 OE1 GLU A 14 9.384 -9.443 7.386 1.00 0.00 O ATOM 173 OE2 GLU A 14 10.444 -8.929 5.476 1.00 0.00 O ATOM 0 H GLU A 14 6.964 -9.610 2.515 1.00 0.00 H new ATOM 0 HA GLU A 14 5.760 -8.868 4.877 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.412 -8.309 3.589 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.991 -7.428 5.044 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.322 -9.811 5.987 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.313 -10.422 4.677 1.00 0.00 H new ATOM 179 N GLU A 15 5.974 -6.410 2.720 1.00 0.00 N ATOM 180 CA GLU A 15 5.503 -5.069 2.418 1.00 0.00 C ATOM 181 C GLU A 15 3.976 -5.055 2.311 1.00 0.00 C ATOM 182 O GLU A 15 3.320 -4.174 2.862 1.00 0.00 O ATOM 183 CB GLU A 15 6.148 -4.537 1.137 1.00 0.00 C ATOM 184 CG GLU A 15 7.653 -4.339 1.322 1.00 0.00 C ATOM 185 CD GLU A 15 8.309 -3.867 0.022 1.00 0.00 C ATOM 186 OE1 GLU A 15 7.830 -2.908 -0.601 1.00 0.00 O ATOM 187 OE2 GLU A 15 9.353 -4.535 -0.336 1.00 0.00 O ATOM 0 H GLU A 15 6.471 -6.869 1.957 1.00 0.00 H new ATOM 0 HA GLU A 15 5.797 -4.409 3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.967 -5.234 0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.685 -3.591 0.858 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.833 -3.608 2.110 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.109 -5.275 1.645 1.00 0.00 H new ATOM 193 N ASP A 16 3.457 -6.042 1.596 1.00 0.00 N ATOM 194 CA ASP A 16 2.020 -6.154 1.409 1.00 0.00 C ATOM 195 C ASP A 16 1.348 -6.361 2.768 1.00 0.00 C ATOM 196 O ASP A 16 0.525 -5.549 3.187 1.00 0.00 O ATOM 197 CB ASP A 16 1.672 -7.352 0.522 1.00 0.00 C ATOM 198 CG ASP A 16 1.479 -7.025 -0.960 1.00 0.00 C ATOM 199 OD1 ASP A 16 0.563 -7.543 -1.614 1.00 0.00 O ATOM 200 OD2 ASP A 16 2.331 -6.188 -1.449 1.00 0.00 O ATOM 0 H ASP A 16 4.005 -6.771 1.139 1.00 0.00 H new ATOM 0 HA ASP A 16 1.669 -5.238 0.933 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.464 -8.095 0.614 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.758 -7.811 0.899 1.00 0.00 H new ATOM 205 N GLU A 17 1.723 -7.452 3.418 1.00 0.00 N ATOM 206 CA GLU A 17 1.167 -7.776 4.721 1.00 0.00 C ATOM 207 C GLU A 17 1.198 -6.547 5.631 1.00 0.00 C ATOM 208 O GLU A 17 0.259 -6.305 6.386 1.00 0.00 O ATOM 209 CB GLU A 17 1.913 -8.950 5.359 1.00 0.00 C ATOM 210 CG GLU A 17 3.321 -8.536 5.790 1.00 0.00 C ATOM 211 CD GLU A 17 4.056 -9.702 6.454 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.337 -9.652 7.660 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.336 -10.689 5.669 1.00 0.00 O ATOM 0 H GLU A 17 2.406 -8.124 3.067 1.00 0.00 H new ATOM 0 HA GLU A 17 0.128 -8.078 4.587 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.356 -9.313 6.223 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.974 -9.775 4.650 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.885 -8.193 4.922 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.261 -7.697 6.483 1.00 0.00 H new ATOM 219 N GLN A 18 2.289 -5.802 5.530 1.00 0.00 N ATOM 220 CA GLN A 18 2.456 -4.604 6.335 1.00 0.00 C ATOM 221 C GLN A 18 1.306 -3.629 6.078 1.00 0.00 C ATOM 222 O GLN A 18 0.509 -3.351 6.974 1.00 0.00 O ATOM 223 CB GLN A 18 3.808 -3.942 6.061 1.00 0.00 C ATOM 224 CG GLN A 18 4.822 -4.298 7.150 1.00 0.00 C ATOM 225 CD GLN A 18 6.188 -4.624 6.541 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.658 -5.750 6.574 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.796 -3.581 5.985 1.00 0.00 N ATOM 0 H GLN A 18 3.067 -6.005 4.902 1.00 0.00 H new ATOM 0 HA GLN A 18 2.436 -4.891 7.386 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.184 -4.263 5.090 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.684 -2.860 6.013 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.920 -3.466 7.847 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.462 -5.153 7.722 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.347 -2.665 5.992 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.712 -3.696 5.551 1.00 0.00 H new ATOM 234 N LEU A 19 1.255 -3.134 4.849 1.00 0.00 N ATOM 235 CA LEU A 19 0.216 -2.195 4.463 1.00 0.00 C ATOM 236 C LEU A 19 -1.153 -2.784 4.812 1.00 0.00 C ATOM 237 O LEU A 19 -1.996 -2.101 5.391 1.00 0.00 O ATOM 238 CB LEU A 19 0.362 -1.811 2.988 1.00 0.00 C ATOM 239 CG LEU A 19 -0.510 -0.650 2.508 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.342 0.573 3.414 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.227 -0.320 1.041 1.00 0.00 C ATOM 0 H LEU A 19 1.917 -3.366 4.108 1.00 0.00 H new ATOM 0 HA LEU A 19 0.316 -1.265 5.023 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.405 -1.557 2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.133 -2.687 2.381 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.554 -0.958 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.973 1.384 3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.634 0.315 4.432 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.700 0.892 3.405 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.861 0.509 0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.820 -0.040 0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.439 -1.193 0.424 1.00 0.00 H new ATOM 252 N ARG A 20 -1.331 -4.044 4.445 1.00 0.00 N ATOM 253 CA ARG A 20 -2.582 -4.732 4.713 1.00 0.00 C ATOM 254 C ARG A 20 -3.006 -4.517 6.167 1.00 0.00 C ATOM 255 O ARG A 20 -4.173 -4.247 6.444 1.00 0.00 O ATOM 256 CB ARG A 20 -2.455 -6.232 4.442 1.00 0.00 C ATOM 257 CG ARG A 20 -2.822 -6.561 2.993 1.00 0.00 C ATOM 258 CD ARG A 20 -3.571 -7.893 2.907 1.00 0.00 C ATOM 259 NE ARG A 20 -4.902 -7.687 2.294 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.757 -8.685 1.988 1.00 0.00 C ATOM 261 NH1 ARG A 20 -5.427 -9.970 2.235 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.922 -8.387 1.443 1.00 0.00 N ATOM 0 H ARG A 20 -0.629 -4.607 3.964 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.338 -4.317 4.046 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.434 -6.557 4.645 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.106 -6.784 5.120 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.441 -5.764 2.581 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.918 -6.608 2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.996 -8.606 2.316 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.683 -8.322 3.903 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.191 -6.730 2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.525 -10.193 2.656 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.079 -10.718 2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.165 -7.414 1.259 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.579 -9.130 1.206 1.00 0.00 H new ATOM 272 N ALA A 21 -2.033 -4.644 7.058 1.00 0.00 N ATOM 273 CA ALA A 21 -2.291 -4.468 8.477 1.00 0.00 C ATOM 274 C ALA A 21 -2.343 -2.972 8.799 1.00 0.00 C ATOM 275 O ALA A 21 -3.348 -2.479 9.309 1.00 0.00 O ATOM 276 CB ALA A 21 -1.219 -5.200 9.286 1.00 0.00 C ATOM 0 H ALA A 21 -1.065 -4.867 6.825 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.255 -4.899 8.748 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.413 -5.068 10.350 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.241 -6.262 9.042 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.238 -4.792 9.043 1.00 0.00 H new ATOM 282 N LEU A 22 -1.249 -2.293 8.488 1.00 0.00 N ATOM 283 CA LEU A 22 -1.158 -0.865 8.736 1.00 0.00 C ATOM 284 C LEU A 22 -2.494 -0.205 8.394 1.00 0.00 C ATOM 285 O LEU A 22 -2.862 0.808 8.987 1.00 0.00 O ATOM 286 CB LEU A 22 0.035 -0.265 7.989 1.00 0.00 C ATOM 287 CG LEU A 22 1.419 -0.626 8.533 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.523 0.011 7.688 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.540 -0.251 10.012 1.00 0.00 C ATOM 0 H LEU A 22 -0.417 -2.706 8.066 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.970 -0.674 9.793 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.018 -0.582 6.947 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.065 0.820 7.998 1.00 0.00 H new ATOM 0 HG LEU A 22 1.544 -1.707 8.463 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.496 -0.261 8.096 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.447 -0.346 6.661 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.413 1.095 7.704 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.533 -0.518 10.375 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.387 0.822 10.129 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.787 -0.790 10.587 1.00 0.00 H new ATOM 300 N VAL A 23 -3.185 -0.805 7.435 1.00 0.00 N ATOM 301 CA VAL A 23 -4.474 -0.289 7.006 1.00 0.00 C ATOM 302 C VAL A 23 -5.513 -0.547 8.098 1.00 0.00 C ATOM 303 O VAL A 23 -6.091 0.392 8.644 1.00 0.00 O ATOM 304 CB VAL A 23 -4.860 -0.902 5.658 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.317 -0.590 5.311 1.00 0.00 C ATOM 306 CG2 VAL A 23 -3.918 -0.426 4.550 1.00 0.00 C ATOM 0 H VAL A 23 -2.876 -1.644 6.943 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.422 0.789 6.856 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.760 -1.984 5.741 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.566 -1.037 4.348 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.970 -1.000 6.081 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.455 0.490 5.256 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.214 -0.876 3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.971 0.660 4.468 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.896 -0.722 4.789 1.00 0.00 H new ATOM 316 N ARG A 24 -5.718 -1.824 8.386 1.00 0.00 N ATOM 317 CA ARG A 24 -6.677 -2.217 9.404 1.00 0.00 C ATOM 318 C ARG A 24 -6.268 -1.651 10.766 1.00 0.00 C ATOM 319 O ARG A 24 -7.122 -1.299 11.577 1.00 0.00 O ATOM 320 CB ARG A 24 -6.781 -3.740 9.504 1.00 0.00 C ATOM 321 CG ARG A 24 -5.687 -4.307 10.410 1.00 0.00 C ATOM 322 CD ARG A 24 -5.772 -5.833 10.483 1.00 0.00 C ATOM 323 NE ARG A 24 -5.039 -6.436 9.348 1.00 0.00 N ATOM 324 CZ ARG A 24 -5.590 -6.695 8.143 1.00 0.00 C ATOM 325 NH1 ARG A 24 -6.887 -6.406 7.906 1.00 0.00 N ATOM 326 NH2 ARG A 24 -4.841 -7.237 7.200 1.00 0.00 N ATOM 0 H ARG A 24 -5.236 -2.600 7.932 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.649 -1.815 9.116 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.760 -4.016 9.894 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.699 -4.180 8.510 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.708 -4.011 10.033 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.784 -3.886 11.411 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.352 -6.184 11.425 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.815 -6.149 10.462 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.056 -6.671 9.484 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.459 -5.989 8.640 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.295 -6.605 6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.862 -7.453 7.388 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.241 -7.439 6.284 1.00 0.00 H new ATOM 336 N GLN A 25 -4.961 -1.582 10.973 1.00 0.00 N ATOM 337 CA GLN A 25 -4.429 -1.065 12.222 1.00 0.00 C ATOM 338 C GLN A 25 -5.190 0.192 12.644 1.00 0.00 C ATOM 339 O GLN A 25 -5.886 0.191 13.659 1.00 0.00 O ATOM 340 CB GLN A 25 -2.929 -0.784 12.104 1.00 0.00 C ATOM 341 CG GLN A 25 -2.156 -1.444 13.248 1.00 0.00 C ATOM 342 CD GLN A 25 -2.125 -2.964 13.084 1.00 0.00 C ATOM 343 OE1 GLN A 25 -1.529 -3.504 12.166 1.00 0.00 O ATOM 344 NE2 GLN A 25 -2.799 -3.624 14.021 1.00 0.00 N ATOM 0 H GLN A 25 -4.256 -1.875 10.297 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.564 -1.823 12.993 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.560 -1.156 11.148 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.755 0.292 12.116 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.137 -1.057 13.274 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.619 -1.187 14.201 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.276 -3.111 14.763 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.839 -4.643 13.998 1.00 0.00 H new ATOM 351 N PHE A 26 -5.034 1.238 11.844 1.00 0.00 N ATOM 352 CA PHE A 26 -5.697 2.499 12.122 1.00 0.00 C ATOM 353 C PHE A 26 -6.768 2.799 11.070 1.00 0.00 C ATOM 354 O PHE A 26 -7.904 3.126 11.410 1.00 0.00 O ATOM 355 CB PHE A 26 -4.627 3.591 12.067 1.00 0.00 C ATOM 356 CG PHE A 26 -3.363 3.263 12.866 1.00 0.00 C ATOM 357 CD1 PHE A 26 -2.338 2.596 12.272 1.00 0.00 C ATOM 358 CD2 PHE A 26 -3.267 3.638 14.170 1.00 0.00 C ATOM 359 CE1 PHE A 26 -1.165 2.293 13.013 1.00 0.00 C ATOM 360 CE2 PHE A 26 -2.095 3.333 14.911 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.068 2.667 14.317 1.00 0.00 C ATOM 0 H PHE A 26 -4.457 1.236 11.003 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.183 2.455 13.096 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.352 3.764 11.027 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.052 4.521 12.444 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.416 2.297 11.237 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.082 4.167 14.641 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.350 1.765 12.541 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.019 3.630 15.947 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.176 2.435 14.881 1.00 0.00 H new ATOM 370 N GLY A 27 -6.367 2.676 9.813 1.00 0.00 N ATOM 371 CA GLY A 27 -7.277 2.930 8.709 1.00 0.00 C ATOM 372 C GLY A 27 -6.525 3.470 7.491 1.00 0.00 C ATOM 373 O GLY A 27 -5.751 4.419 7.606 1.00 0.00 O ATOM 0 H GLY A 27 -5.424 2.404 9.535 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.796 2.009 8.442 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.038 3.647 9.018 1.00 0.00 H new ATOM 377 N GLN A 28 -6.779 2.842 6.353 1.00 0.00 N ATOM 378 CA GLN A 28 -6.135 3.248 5.114 1.00 0.00 C ATOM 379 C GLN A 28 -6.383 4.735 4.850 1.00 0.00 C ATOM 380 O GLN A 28 -5.561 5.403 4.225 1.00 0.00 O ATOM 381 CB GLN A 28 -6.618 2.395 3.940 1.00 0.00 C ATOM 382 CG GLN A 28 -8.119 2.120 4.043 1.00 0.00 C ATOM 383 CD GLN A 28 -8.760 2.044 2.655 1.00 0.00 C ATOM 384 OE1 GLN A 28 -8.556 2.893 1.803 1.00 0.00 O ATOM 385 NE2 GLN A 28 -9.542 0.984 2.478 1.00 0.00 N ATOM 0 H GLN A 28 -7.422 2.055 6.262 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.061 3.091 5.217 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.402 2.906 3.002 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.072 1.452 3.923 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.285 1.184 4.576 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.597 2.907 4.626 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.669 0.312 3.235 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.015 0.843 1.586 1.00 0.00 H new ATOM 392 N GLN A 29 -7.518 5.209 5.341 1.00 0.00 N ATOM 393 CA GLN A 29 -7.885 6.604 5.165 1.00 0.00 C ATOM 394 C GLN A 29 -6.665 7.503 5.375 1.00 0.00 C ATOM 395 O GLN A 29 -6.426 8.424 4.596 1.00 0.00 O ATOM 396 CB GLN A 29 -9.023 6.995 6.110 1.00 0.00 C ATOM 397 CG GLN A 29 -10.385 6.763 5.452 1.00 0.00 C ATOM 398 CD GLN A 29 -10.568 7.671 4.233 1.00 0.00 C ATOM 399 OE1 GLN A 29 -10.414 8.879 4.299 1.00 0.00 O ATOM 400 NE2 GLN A 29 -10.905 7.023 3.122 1.00 0.00 N ATOM 0 H GLN A 29 -8.196 4.652 5.861 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.242 6.740 4.144 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.955 6.412 7.028 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.924 8.044 6.390 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.473 5.720 5.149 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.179 6.954 6.174 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.018 6.009 3.137 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.051 7.540 2.255 1.00 0.00 H new ATOM 407 N ASP A 30 -5.926 7.205 6.434 1.00 0.00 N ATOM 408 CA ASP A 30 -4.736 7.975 6.756 1.00 0.00 C ATOM 409 C ASP A 30 -3.517 7.320 6.104 1.00 0.00 C ATOM 410 O ASP A 30 -2.662 6.767 6.794 1.00 0.00 O ATOM 411 CB ASP A 30 -4.499 8.016 8.267 1.00 0.00 C ATOM 412 CG ASP A 30 -4.567 6.658 8.969 1.00 0.00 C ATOM 413 OD1 ASP A 30 -3.763 5.755 8.693 1.00 0.00 O ATOM 414 OD2 ASP A 30 -5.507 6.543 9.845 1.00 0.00 O ATOM 0 H ASP A 30 -6.128 6.442 7.080 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.881 8.990 6.386 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.520 8.456 8.454 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.238 8.679 8.718 1.00 0.00 H new ATOM 419 N TRP A 31 -3.476 7.404 4.783 1.00 0.00 N ATOM 420 CA TRP A 31 -2.376 6.826 4.029 1.00 0.00 C ATOM 421 C TRP A 31 -1.098 7.577 4.409 1.00 0.00 C ATOM 422 O TRP A 31 -0.074 6.959 4.700 1.00 0.00 O ATOM 423 CB TRP A 31 -2.664 6.858 2.527 1.00 0.00 C ATOM 424 CG TRP A 31 -3.758 5.885 2.082 1.00 0.00 C ATOM 425 CD1 TRP A 31 -5.049 6.150 1.842 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.604 4.472 1.833 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.736 5.016 1.459 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.828 3.963 1.452 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.466 3.651 1.926 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -5.034 2.616 1.134 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.688 2.306 1.604 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.915 1.779 1.219 1.00 0.00 C ATOM 0 H TRP A 31 -4.187 7.864 4.215 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.249 5.772 4.278 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.955 7.870 2.245 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.746 6.628 1.986 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.496 7.129 1.936 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.727 4.961 1.224 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.498 4.028 2.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.003 2.242 0.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.847 1.631 1.659 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.005 0.728 0.986 1.00 0.00 H new ATOM 442 N LYS A 32 -1.198 8.897 4.394 1.00 0.00 N ATOM 443 CA LYS A 32 -0.063 9.739 4.732 1.00 0.00 C ATOM 444 C LYS A 32 0.698 9.112 5.903 1.00 0.00 C ATOM 445 O LYS A 32 1.906 8.893 5.817 1.00 0.00 O ATOM 446 CB LYS A 32 -0.519 11.175 4.995 1.00 0.00 C ATOM 447 CG LYS A 32 -0.863 11.889 3.685 1.00 0.00 C ATOM 448 CD LYS A 32 0.037 13.108 3.474 1.00 0.00 C ATOM 449 CE LYS A 32 -0.443 13.944 2.285 1.00 0.00 C ATOM 450 NZ LYS A 32 0.407 13.695 1.099 1.00 0.00 N ATOM 0 H LYS A 32 -2.049 9.405 4.153 1.00 0.00 H new ATOM 0 HA LYS A 32 0.630 9.799 3.893 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.390 11.170 5.650 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.268 11.721 5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.749 11.199 2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.907 12.201 3.700 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.043 13.721 4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.063 12.782 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.480 13.698 2.055 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.416 15.003 2.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.139 13.886 0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.237 14.320 1.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.720 12.703 1.099 1.00 0.00 H new ATOM 459 N PHE A 33 -0.039 8.843 6.970 1.00 0.00 N ATOM 460 CA PHE A 33 0.552 8.246 8.156 1.00 0.00 C ATOM 461 C PHE A 33 1.132 6.864 7.844 1.00 0.00 C ATOM 462 O PHE A 33 2.246 6.547 8.260 1.00 0.00 O ATOM 463 CB PHE A 33 -0.569 8.095 9.187 1.00 0.00 C ATOM 464 CG PHE A 33 -0.184 7.255 10.406 1.00 0.00 C ATOM 465 CD1 PHE A 33 0.995 7.484 11.044 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.021 6.280 10.852 1.00 0.00 C ATOM 467 CE1 PHE A 33 1.353 6.704 12.176 1.00 0.00 C ATOM 468 CE2 PHE A 33 -0.664 5.501 11.985 1.00 0.00 C ATOM 469 CZ PHE A 33 0.515 5.730 12.623 1.00 0.00 C ATOM 0 H PHE A 33 -1.040 9.027 7.039 1.00 0.00 H new ATOM 0 HA PHE A 33 1.362 8.875 8.525 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.875 9.086 9.523 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.434 7.641 8.704 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.659 8.259 10.690 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.957 6.098 10.345 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.290 6.884 12.682 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.329 4.727 12.340 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.786 5.138 13.485 1.00 0.00 H new ATOM 478 N LEU A 34 0.350 6.081 7.116 1.00 0.00 N ATOM 479 CA LEU A 34 0.773 4.741 6.745 1.00 0.00 C ATOM 480 C LEU A 34 2.143 4.812 6.068 1.00 0.00 C ATOM 481 O LEU A 34 3.109 4.224 6.552 1.00 0.00 O ATOM 482 CB LEU A 34 -0.299 4.059 5.892 1.00 0.00 C ATOM 483 CG LEU A 34 -1.640 3.800 6.581 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.729 3.472 5.557 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.508 2.710 7.646 1.00 0.00 C ATOM 0 H LEU A 34 -0.573 6.348 6.773 1.00 0.00 H new ATOM 0 HA LEU A 34 0.887 4.118 7.632 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.479 4.674 5.010 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.096 3.106 5.541 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.943 4.714 7.092 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.672 3.292 6.074 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.846 4.310 4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.446 2.580 4.998 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.476 2.546 8.120 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.171 1.784 7.179 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.784 3.022 8.398 1.00 0.00 H new ATOM 496 N ALA A 35 2.184 5.536 4.960 1.00 0.00 N ATOM 497 CA ALA A 35 3.420 5.692 4.212 1.00 0.00 C ATOM 498 C ALA A 35 4.519 6.193 5.151 1.00 0.00 C ATOM 499 O ALA A 35 5.703 5.978 4.897 1.00 0.00 O ATOM 500 CB ALA A 35 3.187 6.637 3.031 1.00 0.00 C ATOM 0 H ALA A 35 1.380 6.022 4.561 1.00 0.00 H new ATOM 0 HA ALA A 35 3.745 4.735 3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.114 6.754 2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.418 6.222 2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.862 7.609 3.402 1.00 0.00 H new ATOM 506 N SER A 36 4.089 6.852 6.217 1.00 0.00 N ATOM 507 CA SER A 36 5.021 7.385 7.194 1.00 0.00 C ATOM 508 C SER A 36 5.588 6.251 8.050 1.00 0.00 C ATOM 509 O SER A 36 6.673 6.379 8.617 1.00 0.00 O ATOM 510 CB SER A 36 4.348 8.434 8.083 1.00 0.00 C ATOM 511 OG SER A 36 5.206 9.541 8.347 1.00 0.00 O ATOM 0 H SER A 36 3.106 7.029 6.425 1.00 0.00 H new ATOM 0 HA SER A 36 5.837 7.870 6.658 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.438 8.788 7.600 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.050 7.974 9.025 1.00 0.00 H new ATOM 0 HG SER A 36 4.739 10.188 8.916 1.00 0.00 H new ATOM 516 N HIS A 37 4.831 5.166 8.115 1.00 0.00 N ATOM 517 CA HIS A 37 5.245 4.009 8.890 1.00 0.00 C ATOM 518 C HIS A 37 6.307 3.227 8.118 1.00 0.00 C ATOM 519 O HIS A 37 7.167 2.582 8.717 1.00 0.00 O ATOM 520 CB HIS A 37 4.037 3.151 9.274 1.00 0.00 C ATOM 521 CG HIS A 37 3.673 3.221 10.737 1.00 0.00 C ATOM 522 ND1 HIS A 37 4.242 2.394 11.691 1.00 0.00 N ATOM 523 CD2 HIS A 37 2.795 4.026 11.400 1.00 0.00 C ATOM 524 CE1 HIS A 37 3.721 2.696 12.870 1.00 0.00 C ATOM 525 NE2 HIS A 37 2.824 3.707 12.689 1.00 0.00 N ATOM 0 H HIS A 37 3.932 5.064 7.643 1.00 0.00 H new ATOM 0 HA HIS A 37 5.696 4.337 9.827 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.178 3.466 8.681 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.243 2.114 9.011 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.180 4.793 10.953 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.964 2.224 13.811 1.00 0.00 H new ATOM 0 HE2 HIS A 37 2.267 4.146 13.422 1.00 0.00 H new ATOM 532 N PHE A 38 6.214 3.308 6.798 1.00 0.00 N ATOM 533 CA PHE A 38 7.157 2.615 5.937 1.00 0.00 C ATOM 534 C PHE A 38 8.437 3.435 5.754 1.00 0.00 C ATOM 535 O PHE A 38 8.448 4.638 6.005 1.00 0.00 O ATOM 536 CB PHE A 38 6.478 2.443 4.578 1.00 0.00 C ATOM 537 CG PHE A 38 5.631 1.174 4.461 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.227 -0.021 4.205 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.281 1.240 4.616 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.442 -1.199 4.098 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.496 0.062 4.509 1.00 0.00 C ATOM 542 CZ PHE A 38 4.092 -1.132 4.251 1.00 0.00 C ATOM 0 H PHE A 38 5.500 3.843 6.304 1.00 0.00 H new ATOM 0 HA PHE A 38 7.431 1.657 6.379 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.844 3.309 4.388 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.242 2.430 3.801 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.299 -0.074 4.083 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.807 2.188 4.820 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.916 -2.148 3.895 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.424 0.115 4.633 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.494 -2.027 4.167 1.00 0.00 H new ATOM 551 N PRO A 39 9.511 2.731 5.307 1.00 0.00 N ATOM 552 CA PRO A 39 10.792 3.379 5.087 1.00 0.00 C ATOM 553 C PRO A 39 10.769 4.221 3.809 1.00 0.00 C ATOM 554 O PRO A 39 10.451 5.409 3.851 1.00 0.00 O ATOM 555 CB PRO A 39 11.802 2.245 5.032 1.00 0.00 C ATOM 556 CG PRO A 39 11.000 0.984 4.758 1.00 0.00 C ATOM 557 CD PRO A 39 9.534 1.303 4.998 1.00 0.00 C ATOM 0 HA PRO A 39 11.047 4.085 5.878 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.539 2.417 4.248 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.349 2.163 5.971 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.155 0.648 3.733 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.326 0.175 5.411 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.931 1.078 4.118 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.130 0.713 5.821 1.00 0.00 H new ATOM 562 N ASN A 40 11.109 3.574 2.706 1.00 0.00 N ATOM 563 CA ASN A 40 11.131 4.248 1.418 1.00 0.00 C ATOM 564 C ASN A 40 9.792 4.032 0.711 1.00 0.00 C ATOM 565 O ASN A 40 9.695 3.222 -0.210 1.00 0.00 O ATOM 566 CB ASN A 40 12.235 3.687 0.521 1.00 0.00 C ATOM 567 CG ASN A 40 13.447 4.620 0.494 1.00 0.00 C ATOM 568 OD1 ASN A 40 14.063 4.912 1.506 1.00 0.00 O ATOM 569 ND2 ASN A 40 13.754 5.072 -0.720 1.00 0.00 N ATOM 0 H ASN A 40 11.372 2.589 2.676 1.00 0.00 H new ATOM 0 HA ASN A 40 11.315 5.308 1.596 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.537 2.704 0.882 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.853 3.552 -0.491 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.546 5.702 -0.844 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.197 4.788 -1.526 1.00 0.00 H new ATOM 575 N ARG A 41 8.791 4.770 1.170 1.00 0.00 N ATOM 576 CA ARG A 41 7.462 4.669 0.592 1.00 0.00 C ATOM 577 C ARG A 41 6.750 6.022 0.659 1.00 0.00 C ATOM 578 O ARG A 41 7.294 6.988 1.193 1.00 0.00 O ATOM 579 CB ARG A 41 6.621 3.622 1.325 1.00 0.00 C ATOM 580 CG ARG A 41 7.326 2.263 1.334 1.00 0.00 C ATOM 581 CD ARG A 41 7.330 1.638 -0.061 1.00 0.00 C ATOM 582 NE ARG A 41 8.483 0.719 -0.201 1.00 0.00 N ATOM 583 CZ ARG A 41 9.070 0.417 -1.378 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.618 0.956 -2.529 1.00 0.00 N ATOM 585 NH2 ARG A 41 10.095 -0.416 -1.386 1.00 0.00 N ATOM 0 H ARG A 41 8.874 5.440 1.935 1.00 0.00 H new ATOM 0 HA ARG A 41 7.575 4.365 -0.449 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.439 3.948 2.349 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.648 3.528 0.842 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.351 2.383 1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.825 1.594 2.034 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.400 1.095 -0.228 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.383 2.420 -0.819 1.00 0.00 H new ATOM 0 HE ARG A 41 8.856 0.288 0.645 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.826 1.598 -2.515 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.069 0.721 -3.414 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.431 -0.820 -0.512 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.551 -0.655 -2.267 1.00 0.00 H new ATOM 595 N THR A 42 5.544 6.048 0.110 1.00 0.00 N ATOM 596 CA THR A 42 4.753 7.267 0.101 1.00 0.00 C ATOM 597 C THR A 42 3.259 6.932 0.119 1.00 0.00 C ATOM 598 O THR A 42 2.868 5.809 -0.193 1.00 0.00 O ATOM 599 CB THR A 42 5.174 8.095 -1.114 1.00 0.00 C ATOM 600 OG1 THR A 42 4.748 7.318 -2.229 1.00 0.00 O ATOM 601 CG2 THR A 42 6.694 8.172 -1.271 1.00 0.00 C ATOM 0 H THR A 42 5.096 5.245 -0.331 1.00 0.00 H new ATOM 0 HA THR A 42 4.933 7.862 0.996 1.00 0.00 H new ATOM 0 HB THR A 42 4.767 9.102 -1.026 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.981 7.783 -3.060 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.939 8.771 -2.148 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.129 8.633 -0.384 1.00 0.00 H new ATOM 0 HG23 THR A 42 7.099 7.167 -1.393 1.00 0.00 H new ATOM 609 N ASP A 43 2.468 7.928 0.489 1.00 0.00 N ATOM 610 CA ASP A 43 1.026 7.754 0.552 1.00 0.00 C ATOM 611 C ASP A 43 0.515 7.272 -0.807 1.00 0.00 C ATOM 612 O ASP A 43 -0.436 6.496 -0.877 1.00 0.00 O ATOM 613 CB ASP A 43 0.326 9.075 0.880 1.00 0.00 C ATOM 614 CG ASP A 43 0.699 10.247 -0.029 1.00 0.00 C ATOM 615 OD1 ASP A 43 0.079 10.460 -1.082 1.00 0.00 O ATOM 616 OD2 ASP A 43 1.684 10.968 0.388 1.00 0.00 O ATOM 0 H ASP A 43 2.797 8.858 0.748 1.00 0.00 H new ATOM 0 HA ASP A 43 0.808 7.026 1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.752 8.921 0.825 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.558 9.346 1.910 1.00 0.00 H new ATOM 621 N GLN A 44 1.169 7.754 -1.854 1.00 0.00 N ATOM 622 CA GLN A 44 0.792 7.383 -3.207 1.00 0.00 C ATOM 623 C GLN A 44 1.165 5.925 -3.480 1.00 0.00 C ATOM 624 O GLN A 44 0.321 5.130 -3.890 1.00 0.00 O ATOM 625 CB GLN A 44 1.439 8.316 -4.232 1.00 0.00 C ATOM 626 CG GLN A 44 0.379 8.992 -5.105 1.00 0.00 C ATOM 627 CD GLN A 44 0.288 8.319 -6.476 1.00 0.00 C ATOM 628 OE1 GLN A 44 -0.249 7.235 -6.630 1.00 0.00 O ATOM 629 NE2 GLN A 44 0.842 9.022 -7.461 1.00 0.00 N ATOM 0 H GLN A 44 1.957 8.398 -1.792 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.289 7.486 -3.304 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.029 9.074 -3.717 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.126 7.750 -4.861 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.590 8.946 -4.608 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.624 10.047 -5.229 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.275 9.924 -7.263 1.00 0.00 H new ATOM 0 HE22 GLN A 44 0.833 8.659 -8.414 1.00 0.00 H new ATOM 636 N GLN A 45 2.432 5.617 -3.243 1.00 0.00 N ATOM 637 CA GLN A 45 2.928 4.268 -3.459 1.00 0.00 C ATOM 638 C GLN A 45 2.061 3.257 -2.705 1.00 0.00 C ATOM 639 O GLN A 45 1.689 2.222 -3.255 1.00 0.00 O ATOM 640 CB GLN A 45 4.395 4.150 -3.042 1.00 0.00 C ATOM 641 CG GLN A 45 5.318 4.735 -4.115 1.00 0.00 C ATOM 642 CD GLN A 45 6.741 4.902 -3.580 1.00 0.00 C ATOM 643 OE1 GLN A 45 6.966 5.160 -2.409 1.00 0.00 O ATOM 644 NE2 GLN A 45 7.687 4.741 -4.501 1.00 0.00 N ATOM 0 H GLN A 45 3.130 6.279 -2.903 1.00 0.00 H new ATOM 0 HA GLN A 45 2.868 4.046 -4.524 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.552 4.672 -2.098 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.646 3.103 -2.873 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.328 4.082 -4.987 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.933 5.700 -4.444 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.430 4.526 -5.464 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.670 4.832 -4.244 1.00 0.00 H new ATOM 651 N CYS A 46 1.766 3.593 -1.458 1.00 0.00 N ATOM 652 CA CYS A 46 0.950 2.728 -0.623 1.00 0.00 C ATOM 653 C CYS A 46 -0.436 2.612 -1.260 1.00 0.00 C ATOM 654 O CYS A 46 -0.796 1.560 -1.787 1.00 0.00 O ATOM 655 CB CYS A 46 0.874 3.238 0.818 1.00 0.00 C ATOM 656 SG CYS A 46 2.419 2.827 1.709 1.00 0.00 S ATOM 0 H CYS A 46 2.077 4.452 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 46 1.407 1.740 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.717 4.317 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.021 2.790 1.327 1.00 0.00 H new ATOM 0 HG CYS A 46 3.057 1.896 1.064 1.00 0.00 H new ATOM 661 N GLN A 47 -1.176 3.709 -1.193 1.00 0.00 N ATOM 662 CA GLN A 47 -2.515 3.744 -1.757 1.00 0.00 C ATOM 663 C GLN A 47 -2.526 3.087 -3.138 1.00 0.00 C ATOM 664 O GLN A 47 -3.378 2.246 -3.423 1.00 0.00 O ATOM 665 CB GLN A 47 -3.043 5.178 -1.828 1.00 0.00 C ATOM 666 CG GLN A 47 -4.554 5.196 -2.066 1.00 0.00 C ATOM 667 CD GLN A 47 -5.253 6.140 -1.087 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.663 7.058 -0.541 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.540 5.864 -0.893 1.00 0.00 N ATOM 0 H GLN A 47 -0.874 4.580 -0.757 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.179 3.180 -1.102 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.811 5.701 -0.900 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.539 5.715 -2.631 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.761 5.510 -3.089 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.955 4.189 -1.954 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.973 5.080 -1.382 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.094 6.436 -0.255 1.00 0.00 H new ATOM 676 N TYR A 48 -1.570 3.495 -3.960 1.00 0.00 N ATOM 677 CA TYR A 48 -1.459 2.957 -5.306 1.00 0.00 C ATOM 678 C TYR A 48 -1.278 1.437 -5.275 1.00 0.00 C ATOM 679 O TYR A 48 -2.132 0.697 -5.760 1.00 0.00 O ATOM 680 CB TYR A 48 -0.210 3.596 -5.914 1.00 0.00 C ATOM 681 CG TYR A 48 0.137 3.075 -7.310 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.827 1.888 -7.453 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.238 3.793 -8.427 1.00 0.00 C ATOM 684 CE1 TYR A 48 1.155 1.399 -8.767 1.00 0.00 C ATOM 685 CE2 TYR A 48 0.090 3.304 -9.742 1.00 0.00 C ATOM 686 CZ TYR A 48 0.769 2.131 -9.846 1.00 0.00 C ATOM 687 OH TYR A 48 1.079 1.669 -11.088 1.00 0.00 O ATOM 0 H TYR A 48 -0.865 4.192 -3.720 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.360 3.172 -5.881 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.355 4.675 -5.965 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.636 3.419 -5.250 1.00 0.00 H new ATOM 0 HD1 TYR A 48 1.121 1.326 -6.579 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.778 4.722 -8.316 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.695 0.472 -8.893 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.197 3.857 -10.624 1.00 0.00 H new ATOM 0 HH TYR A 48 0.740 2.293 -11.763 1.00 0.00 H new ATOM 696 N ARG A 49 -0.160 1.018 -4.699 1.00 0.00 N ATOM 697 CA ARG A 49 0.144 -0.398 -4.598 1.00 0.00 C ATOM 698 C ARG A 49 -1.056 -1.160 -4.034 1.00 0.00 C ATOM 699 O ARG A 49 -1.240 -2.341 -4.326 1.00 0.00 O ATOM 700 CB ARG A 49 1.361 -0.637 -3.702 1.00 0.00 C ATOM 701 CG ARG A 49 1.600 -2.134 -3.491 1.00 0.00 C ATOM 702 CD ARG A 49 2.233 -2.767 -4.731 1.00 0.00 C ATOM 703 NE ARG A 49 2.130 -4.242 -4.654 1.00 0.00 N ATOM 704 CZ ARG A 49 2.935 -5.093 -5.325 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.913 -4.622 -6.129 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.754 -6.393 -5.182 1.00 0.00 N ATOM 0 H ARG A 49 0.546 1.635 -4.298 1.00 0.00 H new ATOM 0 HA ARG A 49 0.369 -0.762 -5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.244 -0.184 -4.153 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.209 -0.150 -2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.250 -2.284 -2.629 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.655 -2.629 -3.268 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.733 -2.406 -5.630 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.279 -2.471 -4.807 1.00 0.00 H new ATOM 0 HE ARG A 49 1.405 -4.640 -4.057 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.048 -3.616 -6.233 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.517 -5.272 -6.632 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.015 -6.741 -4.572 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.354 -7.049 -5.682 1.00 0.00 H new ATOM 716 N TRP A 50 -1.841 -0.454 -3.234 1.00 0.00 N ATOM 717 CA TRP A 50 -3.019 -1.050 -2.626 1.00 0.00 C ATOM 718 C TRP A 50 -4.128 -1.086 -3.678 1.00 0.00 C ATOM 719 O TRP A 50 -4.595 -2.160 -4.056 1.00 0.00 O ATOM 720 CB TRP A 50 -3.423 -0.294 -1.358 1.00 0.00 C ATOM 721 CG TRP A 50 -4.854 -0.573 -0.895 1.00 0.00 C ATOM 722 CD1 TRP A 50 -5.998 -0.147 -1.449 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.250 -1.364 0.245 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.097 -0.603 -0.751 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.629 -1.366 0.312 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.470 -2.054 1.190 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.347 -2.043 1.305 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.203 -2.725 2.175 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.590 -2.738 2.257 1.00 0.00 C ATOM 0 H TRP A 50 -1.685 0.525 -2.993 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.812 -2.071 -2.304 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.735 -0.558 -0.555 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.311 0.776 -1.534 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.052 0.475 -2.330 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -8.074 -0.415 -0.974 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.391 -2.065 1.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.426 -2.030 1.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.651 -3.272 2.925 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.082 -3.281 3.050 1.00 0.00 H new ATOM 739 N LEU A 51 -4.518 0.100 -4.123 1.00 0.00 N ATOM 740 CA LEU A 51 -5.563 0.217 -5.125 1.00 0.00 C ATOM 741 C LEU A 51 -5.117 -0.489 -6.406 1.00 0.00 C ATOM 742 O LEU A 51 -5.907 -0.659 -7.333 1.00 0.00 O ATOM 743 CB LEU A 51 -5.945 1.684 -5.332 1.00 0.00 C ATOM 744 CG LEU A 51 -6.850 2.299 -4.261 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.070 3.791 -4.520 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.172 1.535 -4.157 1.00 0.00 C ATOM 0 H LEU A 51 -4.128 0.988 -3.807 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.472 -0.280 -4.787 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.029 2.273 -5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.443 1.777 -6.297 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.349 2.210 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.716 4.203 -3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.111 4.308 -4.506 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.540 3.926 -5.494 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.797 1.992 -3.389 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.690 1.572 -5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.972 0.497 -3.892 1.00 0.00 H new ATOM 757 N ARG A 52 -3.851 -0.879 -6.419 1.00 0.00 N ATOM 758 CA ARG A 52 -3.289 -1.563 -7.572 1.00 0.00 C ATOM 759 C ARG A 52 -3.171 -3.062 -7.294 1.00 0.00 C ATOM 760 O ARG A 52 -3.558 -3.884 -8.124 1.00 0.00 O ATOM 761 CB ARG A 52 -1.908 -1.005 -7.924 1.00 0.00 C ATOM 762 CG ARG A 52 -2.027 0.356 -8.614 1.00 0.00 C ATOM 763 CD ARG A 52 -3.034 0.301 -9.764 1.00 0.00 C ATOM 764 NE ARG A 52 -2.778 1.408 -10.713 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.120 2.695 -10.486 1.00 0.00 C ATOM 766 NH1 ARG A 52 -3.735 3.047 -9.338 1.00 0.00 N ATOM 767 NH2 ARG A 52 -2.843 3.602 -11.403 1.00 0.00 N ATOM 0 H ARG A 52 -3.198 -0.734 -5.649 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.960 -1.399 -8.415 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.310 -0.907 -7.018 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.385 -1.704 -8.577 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.337 1.109 -7.890 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.052 0.662 -8.994 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.958 -0.656 -10.280 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.049 0.373 -9.373 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.314 1.185 -11.594 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.945 2.339 -8.634 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.990 4.021 -9.174 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.377 3.327 -12.268 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.095 4.578 -11.247 1.00 0.00 H new ATOM 777 N VAL A 53 -2.633 -3.374 -6.124 1.00 0.00 N ATOM 778 CA VAL A 53 -2.457 -4.761 -5.727 1.00 0.00 C ATOM 779 C VAL A 53 -3.447 -5.095 -4.608 1.00 0.00 C ATOM 780 O VAL A 53 -4.307 -5.958 -4.774 1.00 0.00 O ATOM 781 CB VAL A 53 -1.002 -5.012 -5.331 1.00 0.00 C ATOM 782 CG1 VAL A 53 -0.784 -6.475 -4.938 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.049 -4.599 -6.456 1.00 0.00 C ATOM 0 H VAL A 53 -2.313 -2.690 -5.438 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.671 -5.428 -6.562 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.781 -4.395 -4.460 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.259 -6.626 -4.661 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.424 -6.724 -4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.032 -7.119 -5.782 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.980 -4.788 -6.149 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.272 -5.177 -7.353 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.175 -3.537 -6.668 1.00 0.00 H new ATOM 793 N LEU A 54 -3.292 -4.394 -3.495 1.00 0.00 N ATOM 794 CA LEU A 54 -4.160 -4.605 -2.350 1.00 0.00 C ATOM 795 C LEU A 54 -5.525 -3.971 -2.627 1.00 0.00 C ATOM 796 O LEU A 54 -5.900 -2.990 -1.985 1.00 0.00 O ATOM 797 CB LEU A 54 -3.494 -4.096 -1.070 1.00 0.00 C ATOM 798 CG LEU A 54 -1.972 -4.243 -1.002 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.438 -3.797 0.360 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.543 -5.671 -1.346 1.00 0.00 C ATOM 0 H LEU A 54 -2.577 -3.679 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.328 -5.670 -2.191 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.743 -3.042 -0.949 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.929 -4.626 -0.222 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.532 -3.585 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.354 -3.912 0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.695 -2.751 0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.883 -4.410 1.144 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.457 -5.748 -1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.993 -6.367 -0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -1.873 -5.917 -2.355 1.00 0.00 H new ATOM 811 N SER A 55 -6.231 -4.557 -3.582 1.00 0.00 N ATOM 812 CA SER A 55 -7.546 -4.062 -3.951 1.00 0.00 C ATOM 813 C SER A 55 -8.470 -5.233 -4.289 1.00 0.00 C ATOM 814 O SER A 55 -9.431 -5.499 -3.569 1.00 0.00 O ATOM 815 CB SER A 55 -7.459 -3.096 -5.134 1.00 0.00 C ATOM 816 OG SER A 55 -8.718 -2.498 -5.431 1.00 0.00 O ATOM 0 H SER A 55 -5.917 -5.370 -4.112 1.00 0.00 H new ATOM 0 HA SER A 55 -7.957 -3.517 -3.101 1.00 0.00 H new ATOM 0 HB2 SER A 55 -6.731 -2.316 -4.912 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.096 -3.630 -6.012 1.00 0.00 H new ATOM 0 HG SER A 55 -8.619 -1.887 -6.191 1.00 0.00 H new ATOM 821 N GLY A 56 -8.149 -5.902 -5.387 1.00 0.00 N ATOM 822 CA GLY A 56 -8.938 -7.038 -5.830 1.00 0.00 C ATOM 823 C GLY A 56 -8.984 -8.126 -4.755 1.00 0.00 C ATOM 824 O GLY A 56 -8.274 -8.045 -3.754 1.00 0.00 O ATOM 0 H GLY A 56 -7.352 -5.678 -5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.951 -6.712 -6.066 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.512 -7.446 -6.747 1.00 0.00 H new ATOM 828 N PRO A 57 -9.848 -9.145 -5.006 1.00 0.00 N ATOM 829 CA PRO A 57 -9.996 -10.249 -4.071 1.00 0.00 C ATOM 830 C PRO A 57 -8.798 -11.198 -4.150 1.00 0.00 C ATOM 831 O PRO A 57 -8.253 -11.603 -3.125 1.00 0.00 O ATOM 832 CB PRO A 57 -11.308 -10.915 -4.452 1.00 0.00 C ATOM 833 CG PRO A 57 -11.614 -10.453 -5.868 1.00 0.00 C ATOM 834 CD PRO A 57 -10.704 -9.275 -6.181 1.00 0.00 C ATOM 0 HA PRO A 57 -10.019 -9.920 -3.032 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -11.223 -12.001 -4.405 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -12.105 -10.628 -3.767 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -11.448 -11.263 -6.578 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -12.660 -10.161 -5.957 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -10.116 -9.457 -7.081 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -11.279 -8.366 -6.354 1.00 0.00 H new ATOM 839 N SER A 58 -8.424 -11.526 -5.378 1.00 0.00 N ATOM 840 CA SER A 58 -7.302 -12.421 -5.604 1.00 0.00 C ATOM 841 C SER A 58 -6.376 -11.838 -6.674 1.00 0.00 C ATOM 842 O SER A 58 -6.733 -11.789 -7.850 1.00 0.00 O ATOM 843 CB SER A 58 -7.782 -13.813 -6.020 1.00 0.00 C ATOM 844 OG SER A 58 -7.365 -14.818 -5.099 1.00 0.00 O ATOM 0 H SER A 58 -8.878 -11.188 -6.227 1.00 0.00 H new ATOM 0 HA SER A 58 -6.751 -12.521 -4.669 1.00 0.00 H new ATOM 0 HB2 SER A 58 -8.870 -13.815 -6.091 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.397 -14.048 -7.012 1.00 0.00 H new ATOM 0 HG SER A 58 -7.692 -15.692 -5.398 1.00 0.00 H new ATOM 849 N SER A 59 -5.204 -11.410 -6.228 1.00 0.00 N ATOM 850 CA SER A 59 -4.224 -10.833 -7.132 1.00 0.00 C ATOM 851 C SER A 59 -2.955 -10.462 -6.361 1.00 0.00 C ATOM 852 O SER A 59 -2.994 -9.627 -5.460 1.00 0.00 O ATOM 853 CB SER A 59 -4.790 -9.602 -7.845 1.00 0.00 C ATOM 854 OG SER A 59 -5.212 -9.903 -9.173 1.00 0.00 O ATOM 0 H SER A 59 -4.911 -11.451 -5.252 1.00 0.00 H new ATOM 0 HA SER A 59 -3.977 -11.577 -7.889 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.633 -9.209 -7.277 1.00 0.00 H new ATOM 0 HB3 SER A 59 -4.032 -8.819 -7.874 1.00 0.00 H new ATOM 0 HG SER A 59 -5.848 -10.648 -9.153 1.00 0.00 H new ATOM 859 N GLY A 60 -1.860 -11.103 -6.745 1.00 0.00 N ATOM 860 CA GLY A 60 -0.582 -10.851 -6.101 1.00 0.00 C ATOM 861 C GLY A 60 -0.098 -12.088 -5.341 1.00 0.00 C ATOM 862 O GLY A 60 -0.897 -12.951 -4.980 1.00 0.00 O ATOM 0 H GLY A 60 -1.832 -11.796 -7.493 1.00 0.00 H new ATOM 0 HA2 GLY A 60 0.157 -10.568 -6.850 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.677 -10.011 -5.413 1.00 0.00 H new TER 866 GLY A 60