USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 460 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 58 THR OG1 : rot 180:sc= 1.04 USER MOD Set 1.2: A 61 SER OG : rot 97:sc= 1.11 USER MOD Set 2.1: A 8 SER OG : rot -118:sc= -0.138 USER MOD Set 2.2: A 11 ASN : amide:sc= 0.0495 K(o=-0.088,f=-13!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 161:sc= -0.288 (180deg=-0.916) USER MOD Single : A 7 SER OG : rot -43:sc= 1.12 USER MOD Single : A 18 THR OG1 : rot 8:sc= 0.545 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.735 K(o=-0.73,f=-2.2!) USER MOD Single : A 35 GLN : amide:sc= -0.299 X(o=-0.3,f=-0.075) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -160:sc= -3.44! USER MOD Single : A 43 LYS NZ :NH3+ 179:sc=0.000345 (180deg=0.000282) USER MOD Single : A 52 MET CE :methyl 156:sc= -0.0856 (180deg=-0.593) USER MOD Single : A 60 GLN : amide:sc= -0.0114 K(o=-0.011,f=-0.54) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.112 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.735 -13.836 7.610 1.00 0.00 N ATOM 2 CA GLY A 1 -10.398 -13.311 8.008 1.00 0.00 C ATOM 3 C GLY A 1 -10.541 -11.859 8.465 1.00 0.00 C ATOM 4 O GLY A 1 -11.264 -11.559 9.393 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.641 -14.824 7.298 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.382 -13.789 8.423 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.115 -13.262 6.831 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.981 -13.918 8.812 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.705 -13.374 7.169 1.00 0.00 H new ATOM 10 N LYS A 2 -9.860 -10.953 7.819 1.00 0.00 N ATOM 11 CA LYS A 2 -9.962 -9.522 8.218 1.00 0.00 C ATOM 12 C LYS A 2 -11.267 -8.939 7.674 1.00 0.00 C ATOM 13 O LYS A 2 -11.589 -9.090 6.512 1.00 0.00 O ATOM 14 CB LYS A 2 -8.778 -8.744 7.643 1.00 0.00 C ATOM 15 CG LYS A 2 -7.473 -9.316 8.198 1.00 0.00 C ATOM 16 CD LYS A 2 -6.319 -8.371 7.862 1.00 0.00 C ATOM 17 CE LYS A 2 -5.039 -8.871 8.534 1.00 0.00 C ATOM 18 NZ LYS A 2 -5.024 -10.361 8.525 1.00 0.00 N ATOM 0 H LYS A 2 -9.238 -11.142 7.033 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.951 -9.445 9.305 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.781 -8.808 6.555 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.863 -7.688 7.901 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.550 -9.444 9.278 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.286 -10.302 7.773 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.179 -8.320 6.782 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.551 -7.362 8.202 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.165 -8.485 8.010 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.985 -8.502 9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.052 -10.699 8.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.636 -10.719 9.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.373 -10.706 7.608 1.00 0.00 H new ATOM 32 N GLU A 3 -12.025 -8.276 8.504 1.00 0.00 N ATOM 33 CA GLU A 3 -13.311 -7.688 8.031 1.00 0.00 C ATOM 34 C GLU A 3 -13.154 -6.179 7.856 1.00 0.00 C ATOM 35 O GLU A 3 -13.989 -5.408 8.284 1.00 0.00 O ATOM 36 CB GLU A 3 -14.411 -7.969 9.056 1.00 0.00 C ATOM 37 CG GLU A 3 -15.762 -8.058 8.342 1.00 0.00 C ATOM 38 CD GLU A 3 -16.823 -8.572 9.317 1.00 0.00 C ATOM 39 OE1 GLU A 3 -16.497 -9.431 10.118 1.00 0.00 O ATOM 40 OE2 GLU A 3 -17.945 -8.097 9.244 1.00 0.00 O ATOM 0 H GLU A 3 -11.810 -8.116 9.488 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.581 -8.137 7.075 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.203 -8.901 9.582 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.435 -7.178 9.806 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.048 -7.078 7.960 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.688 -8.726 7.484 1.00 0.00 H new ATOM 47 N CYS A 4 -12.098 -5.750 7.225 1.00 0.00 N ATOM 48 CA CYS A 4 -11.908 -4.288 7.019 1.00 0.00 C ATOM 49 C CYS A 4 -11.138 -4.048 5.719 1.00 0.00 C ATOM 50 O CYS A 4 -10.157 -4.706 5.435 1.00 0.00 O ATOM 51 CB CYS A 4 -11.127 -3.689 8.193 1.00 0.00 C ATOM 52 SG CYS A 4 -11.067 -1.889 8.011 1.00 0.00 S ATOM 0 H CYS A 4 -11.362 -6.345 6.845 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.885 -3.809 6.958 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.604 -3.955 9.136 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.117 -4.098 8.220 1.00 0.00 H new ATOM 57 N ASP A 5 -11.578 -3.110 4.925 1.00 0.00 N ATOM 58 CA ASP A 5 -10.875 -2.827 3.643 1.00 0.00 C ATOM 59 C ASP A 5 -9.979 -1.598 3.814 1.00 0.00 C ATOM 60 O ASP A 5 -8.966 -1.459 3.158 1.00 0.00 O ATOM 61 CB ASP A 5 -11.905 -2.555 2.544 1.00 0.00 C ATOM 62 CG ASP A 5 -11.373 -3.073 1.207 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.400 -2.518 0.725 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.949 -4.014 0.687 1.00 0.00 O ATOM 0 H ASP A 5 -12.395 -2.527 5.110 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.266 -3.688 3.366 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.849 -3.044 2.786 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.108 -1.486 2.477 1.00 0.00 H new ATOM 69 N CYS A 6 -10.344 -0.706 4.693 1.00 0.00 N ATOM 70 CA CYS A 6 -9.514 0.512 4.910 1.00 0.00 C ATOM 71 C CYS A 6 -8.751 0.369 6.230 1.00 0.00 C ATOM 72 O CYS A 6 -8.916 -0.596 6.948 1.00 0.00 O ATOM 73 CB CYS A 6 -10.427 1.743 4.961 1.00 0.00 C ATOM 74 SG CYS A 6 -11.379 1.736 6.502 1.00 0.00 S ATOM 0 H CYS A 6 -11.182 -0.768 5.271 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.801 0.630 4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.830 2.653 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.102 1.742 4.105 1.00 0.00 H new ATOM 79 N SER A 7 -7.911 1.312 6.559 1.00 0.00 N ATOM 80 CA SER A 7 -7.147 1.205 7.833 1.00 0.00 C ATOM 81 C SER A 7 -7.586 2.318 8.787 1.00 0.00 C ATOM 82 O SER A 7 -6.846 2.730 9.657 1.00 0.00 O ATOM 83 CB SER A 7 -5.651 1.340 7.547 1.00 0.00 C ATOM 84 OG SER A 7 -4.927 1.195 8.762 1.00 0.00 O ATOM 0 H SER A 7 -7.722 2.147 6.004 1.00 0.00 H new ATOM 0 HA SER A 7 -7.342 0.235 8.291 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.336 0.582 6.830 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.441 2.311 7.098 1.00 0.00 H new ATOM 0 HG SER A 7 -5.377 1.697 9.473 1.00 0.00 H new ATOM 90 N SER A 8 -8.786 2.806 8.632 1.00 0.00 N ATOM 91 CA SER A 8 -9.270 3.889 9.533 1.00 0.00 C ATOM 92 C SER A 8 -10.789 3.764 9.710 1.00 0.00 C ATOM 93 O SER A 8 -11.504 3.573 8.747 1.00 0.00 O ATOM 94 CB SER A 8 -8.940 5.249 8.916 1.00 0.00 C ATOM 95 OG SER A 8 -8.713 5.090 7.521 1.00 0.00 O ATOM 0 H SER A 8 -9.451 2.502 7.921 1.00 0.00 H new ATOM 0 HA SER A 8 -8.782 3.801 10.504 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.760 5.947 9.085 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.057 5.673 9.394 1.00 0.00 H new ATOM 0 HG SER A 8 -7.794 5.355 7.307 1.00 0.00 H new ATOM 101 N PRO A 9 -11.236 3.875 10.936 1.00 0.00 N ATOM 102 CA PRO A 9 -12.669 3.779 11.266 1.00 0.00 C ATOM 103 C PRO A 9 -13.383 5.091 10.925 1.00 0.00 C ATOM 104 O PRO A 9 -14.527 5.099 10.516 1.00 0.00 O ATOM 105 CB PRO A 9 -12.676 3.530 12.776 1.00 0.00 C ATOM 106 CG PRO A 9 -11.321 4.056 13.310 1.00 0.00 C ATOM 107 CD PRO A 9 -10.364 4.108 12.105 1.00 0.00 C ATOM 0 HA PRO A 9 -13.186 2.997 10.709 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.509 4.048 13.252 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.794 2.469 12.994 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.437 5.044 13.755 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.930 3.400 14.088 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.859 5.072 12.039 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.588 3.346 12.180 1.00 0.00 H new ATOM 115 N GLU A 10 -12.712 6.199 11.086 1.00 0.00 N ATOM 116 CA GLU A 10 -13.349 7.509 10.766 1.00 0.00 C ATOM 117 C GLU A 10 -13.322 7.730 9.253 1.00 0.00 C ATOM 118 O GLU A 10 -13.799 8.730 8.753 1.00 0.00 O ATOM 119 CB GLU A 10 -12.576 8.632 11.462 1.00 0.00 C ATOM 120 CG GLU A 10 -13.293 9.021 12.756 1.00 0.00 C ATOM 121 CD GLU A 10 -12.367 8.773 13.948 1.00 0.00 C ATOM 122 OE1 GLU A 10 -12.057 7.621 14.205 1.00 0.00 O ATOM 123 OE2 GLU A 10 -11.983 9.740 14.586 1.00 0.00 O ATOM 0 H GLU A 10 -11.751 6.254 11.425 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.382 7.509 11.114 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.559 8.306 11.681 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.498 9.497 10.803 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.585 10.071 12.721 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.208 8.439 12.866 1.00 0.00 H new ATOM 130 N ASN A 11 -12.772 6.802 8.518 1.00 0.00 N ATOM 131 CA ASN A 11 -12.716 6.954 7.038 1.00 0.00 C ATOM 132 C ASN A 11 -14.089 6.603 6.446 1.00 0.00 C ATOM 133 O ASN A 11 -14.613 5.538 6.705 1.00 0.00 O ATOM 134 CB ASN A 11 -11.659 6.000 6.479 1.00 0.00 C ATOM 135 CG ASN A 11 -11.357 6.361 5.024 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.258 6.543 4.229 1.00 0.00 O ATOM 137 ND2 ASN A 11 -10.114 6.476 4.640 1.00 0.00 N ATOM 0 H ASN A 11 -12.358 5.943 8.881 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.457 7.980 6.777 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.749 6.061 7.075 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.014 4.971 6.543 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.899 6.719 3.673 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.358 6.323 5.307 1.00 0.00 H new ATOM 144 N PRO A 12 -14.638 7.510 5.675 1.00 0.00 N ATOM 145 CA PRO A 12 -15.956 7.318 5.046 1.00 0.00 C ATOM 146 C PRO A 12 -15.847 6.413 3.814 1.00 0.00 C ATOM 147 O PRO A 12 -16.817 5.824 3.382 1.00 0.00 O ATOM 148 CB PRO A 12 -16.372 8.735 4.643 1.00 0.00 C ATOM 149 CG PRO A 12 -15.067 9.562 4.541 1.00 0.00 C ATOM 150 CD PRO A 12 -14.003 8.807 5.361 1.00 0.00 C ATOM 0 HA PRO A 12 -16.675 6.836 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.903 8.728 3.691 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.048 9.166 5.381 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.754 9.666 3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -15.215 10.569 4.931 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.083 8.672 4.792 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.740 9.351 6.268 1.00 0.00 H new ATOM 158 N CYS A 13 -14.679 6.298 3.241 1.00 0.00 N ATOM 159 CA CYS A 13 -14.531 5.435 2.037 1.00 0.00 C ATOM 160 C CYS A 13 -14.763 3.971 2.417 1.00 0.00 C ATOM 161 O CYS A 13 -14.891 3.114 1.565 1.00 0.00 O ATOM 162 CB CYS A 13 -13.127 5.598 1.452 1.00 0.00 C ATOM 163 SG CYS A 13 -13.187 5.242 -0.323 1.00 0.00 S ATOM 0 H CYS A 13 -13.826 6.762 3.553 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.268 5.734 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.763 6.612 1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.431 4.922 1.949 1.00 0.00 H new ATOM 168 N CYS A 14 -14.823 3.674 3.686 1.00 0.00 N ATOM 169 CA CYS A 14 -15.054 2.262 4.106 1.00 0.00 C ATOM 170 C CYS A 14 -16.111 2.220 5.209 1.00 0.00 C ATOM 171 O CYS A 14 -15.951 2.803 6.263 1.00 0.00 O ATOM 172 CB CYS A 14 -13.746 1.655 4.620 1.00 0.00 C ATOM 173 SG CYS A 14 -13.123 2.632 6.010 1.00 0.00 S ATOM 0 H CYS A 14 -14.723 4.345 4.448 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.404 1.685 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.911 0.624 4.933 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.006 1.631 3.820 1.00 0.00 H new ATOM 178 N ASP A 15 -17.193 1.530 4.970 1.00 0.00 N ATOM 179 CA ASP A 15 -18.268 1.442 5.996 1.00 0.00 C ATOM 180 C ASP A 15 -17.659 1.047 7.340 1.00 0.00 C ATOM 181 O ASP A 15 -16.953 0.061 7.447 1.00 0.00 O ATOM 182 CB ASP A 15 -19.287 0.381 5.571 1.00 0.00 C ATOM 183 CG ASP A 15 -20.664 0.741 6.132 1.00 0.00 C ATOM 184 OD1 ASP A 15 -20.729 1.627 6.968 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.631 0.125 5.717 1.00 0.00 O ATOM 0 H ASP A 15 -17.378 1.022 4.105 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.762 2.409 6.090 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.331 0.319 4.484 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.980 -0.600 5.934 1.00 0.00 H new ATOM 190 N ALA A 16 -17.927 1.808 8.367 1.00 0.00 N ATOM 191 CA ALA A 16 -17.368 1.484 9.709 1.00 0.00 C ATOM 192 C ALA A 16 -18.030 0.212 10.241 1.00 0.00 C ATOM 193 O ALA A 16 -17.403 -0.603 10.889 1.00 0.00 O ATOM 194 CB ALA A 16 -17.645 2.642 10.671 1.00 0.00 C ATOM 0 H ALA A 16 -18.512 2.643 8.333 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.292 1.329 9.627 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.236 2.405 11.653 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.176 3.550 10.292 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.721 2.797 10.754 1.00 0.00 H new ATOM 200 N ALA A 17 -19.297 0.035 9.973 1.00 0.00 N ATOM 201 CA ALA A 17 -19.997 -1.184 10.464 1.00 0.00 C ATOM 202 C ALA A 17 -19.180 -2.422 10.091 1.00 0.00 C ATOM 203 O ALA A 17 -18.897 -3.264 10.920 1.00 0.00 O ATOM 204 CB ALA A 17 -21.382 -1.273 9.817 1.00 0.00 C ATOM 0 H ALA A 17 -19.875 0.682 9.436 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.106 -1.131 11.547 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.895 -2.165 10.176 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.964 -0.390 10.080 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.275 -1.328 8.734 1.00 0.00 H new ATOM 210 N THR A 18 -18.791 -2.536 8.851 1.00 0.00 N ATOM 211 CA THR A 18 -17.986 -3.715 8.429 1.00 0.00 C ATOM 212 C THR A 18 -16.554 -3.270 8.125 1.00 0.00 C ATOM 213 O THR A 18 -15.748 -4.033 7.631 1.00 0.00 O ATOM 214 CB THR A 18 -18.606 -4.337 7.176 1.00 0.00 C ATOM 215 OG1 THR A 18 -17.635 -5.136 6.516 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.085 -3.230 6.235 1.00 0.00 C ATOM 0 H THR A 18 -18.996 -1.863 8.112 1.00 0.00 H new ATOM 0 HA THR A 18 -17.975 -4.454 9.231 1.00 0.00 H new ATOM 0 HB THR A 18 -19.455 -4.958 7.462 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.837 -5.214 7.080 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.526 -3.676 5.343 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.831 -2.619 6.742 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.239 -2.605 5.948 1.00 0.00 H new ATOM 224 N CYS A 19 -16.230 -2.037 8.416 1.00 0.00 N ATOM 225 CA CYS A 19 -14.849 -1.543 8.146 1.00 0.00 C ATOM 226 C CYS A 19 -14.465 -1.865 6.700 1.00 0.00 C ATOM 227 O CYS A 19 -13.301 -1.901 6.352 1.00 0.00 O ATOM 228 CB CYS A 19 -13.873 -2.238 9.098 1.00 0.00 C ATOM 229 SG CYS A 19 -12.415 -1.194 9.346 1.00 0.00 S ATOM 0 H CYS A 19 -16.863 -1.352 8.829 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.809 -0.465 8.299 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.359 -2.433 10.054 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.576 -3.203 8.688 1.00 0.00 H new ATOM 234 N LYS A 20 -15.429 -2.102 5.854 1.00 0.00 N ATOM 235 CA LYS A 20 -15.108 -2.433 4.437 1.00 0.00 C ATOM 236 C LYS A 20 -15.587 -1.310 3.516 1.00 0.00 C ATOM 237 O LYS A 20 -16.405 -0.492 3.887 1.00 0.00 O ATOM 238 CB LYS A 20 -15.800 -3.745 4.055 1.00 0.00 C ATOM 239 CG LYS A 20 -15.016 -4.928 4.632 1.00 0.00 C ATOM 240 CD LYS A 20 -14.773 -5.963 3.532 1.00 0.00 C ATOM 241 CE LYS A 20 -13.285 -6.316 3.479 1.00 0.00 C ATOM 242 NZ LYS A 20 -13.127 -7.797 3.434 1.00 0.00 N ATOM 0 H LYS A 20 -16.423 -2.081 6.082 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.029 -2.543 4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.822 -3.753 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.863 -3.832 2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.065 -4.584 5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.571 -5.379 5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.363 -6.859 3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.098 -5.569 2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.824 -5.864 2.601 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.773 -5.911 4.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.116 -8.037 3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.553 -8.218 4.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.602 -8.171 2.588 1.00 0.00 H new ATOM 256 N LEU A 21 -15.076 -1.262 2.316 1.00 0.00 N ATOM 257 CA LEU A 21 -15.487 -0.192 1.363 1.00 0.00 C ATOM 258 C LEU A 21 -17.012 -0.128 1.269 1.00 0.00 C ATOM 259 O LEU A 21 -17.681 -1.132 1.124 1.00 0.00 O ATOM 260 CB LEU A 21 -14.908 -0.495 -0.017 1.00 0.00 C ATOM 261 CG LEU A 21 -13.466 0.004 -0.080 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.602 -1.037 -0.784 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.416 1.319 -0.859 1.00 0.00 C ATOM 0 H LEU A 21 -14.388 -1.922 1.953 1.00 0.00 H new ATOM 0 HA LEU A 21 -15.112 0.767 1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.943 -1.567 -0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.506 -0.012 -0.789 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.091 0.166 0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.572 -0.684 -0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.639 -1.975 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.977 -1.197 -1.795 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.387 1.676 -0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.789 1.157 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.036 2.062 -0.358 1.00 0.00 H new ATOM 275 N ARG A 22 -17.563 1.050 1.351 1.00 0.00 N ATOM 276 CA ARG A 22 -19.046 1.190 1.268 1.00 0.00 C ATOM 277 C ARG A 22 -19.481 1.401 -0.192 1.00 0.00 C ATOM 278 O ARG A 22 -20.310 0.667 -0.694 1.00 0.00 O ATOM 279 CB ARG A 22 -19.501 2.381 2.115 1.00 0.00 C ATOM 280 CG ARG A 22 -20.529 1.914 3.147 1.00 0.00 C ATOM 281 CD ARG A 22 -21.807 2.744 3.006 1.00 0.00 C ATOM 282 NE ARG A 22 -22.655 2.559 4.217 1.00 0.00 N ATOM 283 CZ ARG A 22 -22.782 3.530 5.080 1.00 0.00 C ATOM 284 NH1 ARG A 22 -21.796 4.362 5.277 1.00 0.00 N ATOM 285 NH2 ARG A 22 -23.896 3.667 5.747 1.00 0.00 N ATOM 0 H ARG A 22 -17.051 1.924 1.472 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.506 0.277 1.646 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.645 2.831 2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.936 3.150 1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.751 0.857 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.124 2.019 4.153 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.557 3.798 2.881 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -22.355 2.439 2.115 1.00 0.00 H new ATOM 0 HE ARG A 22 -23.136 1.673 4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.926 4.254 4.756 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -21.896 5.121 5.952 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.666 3.016 5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -23.996 4.425 6.422 1.00 0.00 H new ATOM 299 N PRO A 23 -18.921 2.402 -0.830 1.00 0.00 N ATOM 300 CA PRO A 23 -19.251 2.731 -2.230 1.00 0.00 C ATOM 301 C PRO A 23 -18.505 1.799 -3.194 1.00 0.00 C ATOM 302 O PRO A 23 -18.101 0.712 -2.831 1.00 0.00 O ATOM 303 CB PRO A 23 -18.768 4.177 -2.380 1.00 0.00 C ATOM 304 CG PRO A 23 -17.699 4.397 -1.284 1.00 0.00 C ATOM 305 CD PRO A 23 -17.912 3.298 -0.228 1.00 0.00 C ATOM 0 HA PRO A 23 -20.310 2.614 -2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -18.348 4.345 -3.372 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.595 4.877 -2.262 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.696 4.339 -1.706 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.800 5.386 -0.838 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.985 2.766 -0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.264 3.716 0.715 1.00 0.00 H new ATOM 313 N GLY A 24 -18.326 2.213 -4.421 1.00 0.00 N ATOM 314 CA GLY A 24 -17.613 1.347 -5.404 1.00 0.00 C ATOM 315 C GLY A 24 -16.110 1.637 -5.357 1.00 0.00 C ATOM 316 O GLY A 24 -15.401 1.438 -6.323 1.00 0.00 O ATOM 0 H GLY A 24 -18.642 3.112 -4.784 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.797 0.297 -5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.996 1.529 -6.408 1.00 0.00 H new ATOM 320 N ALA A 25 -15.619 2.104 -4.243 1.00 0.00 N ATOM 321 CA ALA A 25 -14.163 2.405 -4.137 1.00 0.00 C ATOM 322 C ALA A 25 -13.379 1.095 -3.995 1.00 0.00 C ATOM 323 O ALA A 25 -13.705 0.253 -3.182 1.00 0.00 O ATOM 324 CB ALA A 25 -13.921 3.285 -2.909 1.00 0.00 C ATOM 0 H ALA A 25 -16.163 2.291 -3.401 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.829 2.928 -5.033 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.857 3.509 -2.826 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.481 4.215 -3.012 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -14.252 2.759 -2.014 1.00 0.00 H new ATOM 330 N GLN A 26 -12.347 0.915 -4.778 1.00 0.00 N ATOM 331 CA GLN A 26 -11.549 -0.341 -4.683 1.00 0.00 C ATOM 332 C GLN A 26 -10.747 -0.338 -3.382 1.00 0.00 C ATOM 333 O GLN A 26 -10.379 -1.374 -2.866 1.00 0.00 O ATOM 334 CB GLN A 26 -10.589 -0.427 -5.871 1.00 0.00 C ATOM 335 CG GLN A 26 -11.015 -1.572 -6.791 1.00 0.00 C ATOM 336 CD GLN A 26 -11.485 -1.003 -8.130 1.00 0.00 C ATOM 337 OE1 GLN A 26 -10.860 -0.118 -8.680 1.00 0.00 O ATOM 338 NE2 GLN A 26 -12.569 -1.476 -8.681 1.00 0.00 N ATOM 0 H GLN A 26 -12.024 1.583 -5.478 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.221 -1.199 -4.695 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.589 0.514 -6.421 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.571 -0.590 -5.518 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.181 -2.256 -6.947 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.816 -2.147 -6.327 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.093 -2.219 -8.219 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.892 -1.103 -9.574 1.00 0.00 H new ATOM 347 N CYS A 27 -10.480 0.820 -2.845 1.00 0.00 N ATOM 348 CA CYS A 27 -9.708 0.894 -1.574 1.00 0.00 C ATOM 349 C CYS A 27 -10.082 2.177 -0.836 1.00 0.00 C ATOM 350 O CYS A 27 -10.215 3.229 -1.429 1.00 0.00 O ATOM 351 CB CYS A 27 -8.209 0.897 -1.880 1.00 0.00 C ATOM 352 SG CYS A 27 -7.831 2.230 -3.043 1.00 0.00 S ATOM 0 H CYS A 27 -10.764 1.720 -3.233 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.944 0.030 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.640 1.031 -0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.912 -0.063 -2.302 1.00 0.00 H new ATOM 357 N GLY A 28 -10.258 2.103 0.453 1.00 0.00 N ATOM 358 CA GLY A 28 -10.628 3.322 1.222 1.00 0.00 C ATOM 359 C GLY A 28 -9.378 4.160 1.490 1.00 0.00 C ATOM 360 O GLY A 28 -9.439 5.369 1.585 1.00 0.00 O ATOM 0 H GLY A 28 -10.162 1.252 1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.358 3.908 0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.098 3.041 2.164 1.00 0.00 H new ATOM 364 N GLU A 29 -8.246 3.527 1.617 1.00 0.00 N ATOM 365 CA GLU A 29 -6.998 4.292 1.885 1.00 0.00 C ATOM 366 C GLU A 29 -5.786 3.377 1.672 1.00 0.00 C ATOM 367 O GLU A 29 -5.906 2.168 1.663 1.00 0.00 O ATOM 368 CB GLU A 29 -7.031 4.795 3.331 1.00 0.00 C ATOM 369 CG GLU A 29 -5.980 5.889 3.527 1.00 0.00 C ATOM 370 CD GLU A 29 -5.893 6.253 5.010 1.00 0.00 C ATOM 371 OE1 GLU A 29 -6.431 5.510 5.814 1.00 0.00 O ATOM 372 OE2 GLU A 29 -5.292 7.269 5.317 1.00 0.00 O ATOM 0 H GLU A 29 -8.131 2.516 1.547 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.922 5.141 1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.021 5.184 3.567 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.841 3.969 4.017 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.010 5.545 3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.242 6.769 2.940 1.00 0.00 H new ATOM 379 N GLY A 30 -4.621 3.943 1.499 1.00 0.00 N ATOM 380 CA GLY A 30 -3.409 3.102 1.284 1.00 0.00 C ATOM 381 C GLY A 30 -2.297 3.957 0.671 1.00 0.00 C ATOM 382 O GLY A 30 -2.508 5.096 0.303 1.00 0.00 O ATOM 0 H GLY A 30 -4.457 4.950 1.497 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.076 2.677 2.231 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.645 2.266 0.625 1.00 0.00 H new ATOM 386 N LEU A 31 -1.111 3.422 0.569 1.00 0.00 N ATOM 387 CA LEU A 31 0.015 4.210 -0.010 1.00 0.00 C ATOM 388 C LEU A 31 -0.212 4.419 -1.508 1.00 0.00 C ATOM 389 O LEU A 31 -0.064 5.511 -2.021 1.00 0.00 O ATOM 390 CB LEU A 31 1.332 3.457 0.197 1.00 0.00 C ATOM 391 CG LEU A 31 2.078 4.049 1.394 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.279 5.550 1.181 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.261 3.819 2.668 1.00 0.00 C ATOM 0 H LEU A 31 -0.873 2.474 0.861 1.00 0.00 H new ATOM 0 HA LEU A 31 0.062 5.178 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.135 2.398 0.366 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.948 3.528 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 31 3.049 3.564 1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.811 5.971 2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.861 5.714 0.274 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.309 6.037 1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.792 4.240 3.522 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.289 4.303 2.570 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.119 2.749 2.821 1.00 0.00 H new ATOM 405 N CYS A 32 -0.557 3.381 -2.219 1.00 0.00 N ATOM 406 CA CYS A 32 -0.776 3.526 -3.685 1.00 0.00 C ATOM 407 C CYS A 32 -2.269 3.439 -4.008 1.00 0.00 C ATOM 408 O CYS A 32 -2.730 2.492 -4.613 1.00 0.00 O ATOM 409 CB CYS A 32 -0.028 2.414 -4.420 1.00 0.00 C ATOM 410 SG CYS A 32 1.753 2.673 -4.239 1.00 0.00 S ATOM 0 H CYS A 32 -0.696 2.441 -1.849 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.402 4.498 -4.007 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.309 1.442 -4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.302 2.411 -5.475 1.00 0.00 H new ATOM 415 N CYS A 33 -3.024 4.429 -3.621 1.00 0.00 N ATOM 416 CA CYS A 33 -4.484 4.418 -3.917 1.00 0.00 C ATOM 417 C CYS A 33 -4.962 5.858 -4.111 1.00 0.00 C ATOM 418 O CYS A 33 -4.888 6.672 -3.212 1.00 0.00 O ATOM 419 CB CYS A 33 -5.241 3.768 -2.757 1.00 0.00 C ATOM 420 SG CYS A 33 -5.826 2.133 -3.265 1.00 0.00 S ATOM 0 H CYS A 33 -2.692 5.248 -3.111 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.673 3.845 -4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.590 3.680 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.084 4.393 -2.462 1.00 0.00 H new ATOM 425 N GLU A 34 -5.444 6.182 -5.279 1.00 0.00 N ATOM 426 CA GLU A 34 -5.917 7.570 -5.531 1.00 0.00 C ATOM 427 C GLU A 34 -7.419 7.553 -5.806 1.00 0.00 C ATOM 428 O GLU A 34 -7.932 6.660 -6.450 1.00 0.00 O ATOM 429 CB GLU A 34 -5.183 8.145 -6.746 1.00 0.00 C ATOM 430 CG GLU A 34 -3.733 7.655 -6.748 1.00 0.00 C ATOM 431 CD GLU A 34 -2.789 8.855 -6.845 1.00 0.00 C ATOM 432 OE1 GLU A 34 -3.020 9.824 -6.142 1.00 0.00 O ATOM 433 OE2 GLU A 34 -1.850 8.784 -7.621 1.00 0.00 O ATOM 0 H GLU A 34 -5.530 5.544 -6.070 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.714 8.188 -4.657 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.683 7.838 -7.665 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.210 9.234 -6.718 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.528 7.090 -5.839 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.567 6.980 -7.587 1.00 0.00 H new ATOM 440 N GLN A 35 -8.129 8.532 -5.321 1.00 0.00 N ATOM 441 CA GLN A 35 -9.598 8.567 -5.554 1.00 0.00 C ATOM 442 C GLN A 35 -10.232 7.317 -4.943 1.00 0.00 C ATOM 443 O GLN A 35 -11.248 6.834 -5.401 1.00 0.00 O ATOM 444 CB GLN A 35 -9.879 8.602 -7.058 1.00 0.00 C ATOM 445 CG GLN A 35 -10.511 9.945 -7.430 1.00 0.00 C ATOM 446 CD GLN A 35 -9.759 10.555 -8.613 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.544 11.750 -8.663 1.00 0.00 O ATOM 448 NE2 GLN A 35 -9.345 9.778 -9.578 1.00 0.00 N ATOM 0 H GLN A 35 -7.756 9.308 -4.774 1.00 0.00 H new ATOM 0 HA GLN A 35 -10.022 9.458 -5.090 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.953 8.457 -7.615 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.547 7.786 -7.333 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -11.561 9.806 -7.686 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.478 10.623 -6.577 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.525 8.775 -9.538 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.842 10.175 -10.372 1.00 0.00 H new ATOM 457 N CYS A 36 -9.634 6.786 -3.911 1.00 0.00 N ATOM 458 CA CYS A 36 -10.196 5.565 -3.270 1.00 0.00 C ATOM 459 C CYS A 36 -10.167 4.409 -4.270 1.00 0.00 C ATOM 460 O CYS A 36 -10.983 3.511 -4.217 1.00 0.00 O ATOM 461 CB CYS A 36 -11.640 5.829 -2.845 1.00 0.00 C ATOM 462 SG CYS A 36 -11.677 6.329 -1.107 1.00 0.00 S ATOM 0 H CYS A 36 -8.780 7.146 -3.485 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.600 5.308 -2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.077 6.610 -3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.242 4.932 -2.989 1.00 0.00 H new ATOM 467 N LYS A 37 -9.236 4.424 -5.182 1.00 0.00 N ATOM 468 CA LYS A 37 -9.158 3.326 -6.183 1.00 0.00 C ATOM 469 C LYS A 37 -7.735 2.771 -6.220 1.00 0.00 C ATOM 470 O LYS A 37 -6.795 3.417 -5.802 1.00 0.00 O ATOM 471 CB LYS A 37 -9.532 3.865 -7.566 1.00 0.00 C ATOM 472 CG LYS A 37 -10.682 3.038 -8.143 1.00 0.00 C ATOM 473 CD LYS A 37 -10.644 3.106 -9.671 1.00 0.00 C ATOM 474 CE LYS A 37 -12.064 2.974 -10.223 1.00 0.00 C ATOM 475 NZ LYS A 37 -12.194 3.801 -11.457 1.00 0.00 N ATOM 0 H LYS A 37 -8.526 5.150 -5.277 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.851 2.532 -5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.825 4.912 -7.493 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.669 3.821 -8.231 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.601 2.003 -7.812 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.636 3.416 -7.775 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.204 4.050 -9.993 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.014 2.309 -10.066 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.284 1.930 -10.447 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.788 3.299 -9.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.159 3.713 -11.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.001 4.797 -11.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.512 3.471 -12.170 1.00 0.00 H new ATOM 489 N PHE A 38 -7.568 1.578 -6.719 1.00 0.00 N ATOM 490 CA PHE A 38 -6.206 0.983 -6.785 1.00 0.00 C ATOM 491 C PHE A 38 -5.373 1.734 -7.823 1.00 0.00 C ATOM 492 O PHE A 38 -5.747 1.836 -8.974 1.00 0.00 O ATOM 493 CB PHE A 38 -6.311 -0.487 -7.193 1.00 0.00 C ATOM 494 CG PHE A 38 -6.692 -1.320 -5.993 1.00 0.00 C ATOM 495 CD1 PHE A 38 -5.982 -1.186 -4.794 1.00 0.00 C ATOM 496 CD2 PHE A 38 -7.754 -2.228 -6.079 1.00 0.00 C ATOM 497 CE1 PHE A 38 -6.331 -1.960 -3.682 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.104 -3.003 -4.967 1.00 0.00 C ATOM 499 CZ PHE A 38 -7.393 -2.868 -3.768 1.00 0.00 C ATOM 0 H PHE A 38 -8.317 0.990 -7.084 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.730 1.059 -5.807 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.055 -0.604 -7.981 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.360 -0.831 -7.600 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.164 -0.484 -4.727 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.303 -2.331 -7.003 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.782 -1.857 -2.758 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.922 -3.705 -5.034 1.00 0.00 H new ATOM 0 HZ PHE A 38 -7.664 -3.465 -2.909 1.00 0.00 H new ATOM 509 N SER A 39 -4.244 2.253 -7.430 1.00 0.00 N ATOM 510 CA SER A 39 -3.390 2.985 -8.403 1.00 0.00 C ATOM 511 C SER A 39 -2.971 2.020 -9.514 1.00 0.00 C ATOM 512 O SER A 39 -3.723 1.151 -9.907 1.00 0.00 O ATOM 513 CB SER A 39 -2.149 3.522 -7.687 1.00 0.00 C ATOM 514 OG SER A 39 -2.538 4.139 -6.466 1.00 0.00 O ATOM 0 H SER A 39 -3.877 2.202 -6.480 1.00 0.00 H new ATOM 0 HA SER A 39 -3.943 3.821 -8.832 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.449 2.710 -7.490 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.632 4.241 -8.322 1.00 0.00 H new ATOM 0 HG SER A 39 -1.830 4.746 -6.166 1.00 0.00 H new ATOM 520 N ARG A 40 -1.777 2.152 -10.021 1.00 0.00 N ATOM 521 CA ARG A 40 -1.327 1.228 -11.097 1.00 0.00 C ATOM 522 C ARG A 40 0.065 0.693 -10.756 1.00 0.00 C ATOM 523 O ARG A 40 0.871 1.375 -10.153 1.00 0.00 O ATOM 524 CB ARG A 40 -1.275 1.975 -12.432 1.00 0.00 C ATOM 525 CG ARG A 40 -2.531 1.657 -13.245 1.00 0.00 C ATOM 526 CD ARG A 40 -3.189 2.962 -13.701 1.00 0.00 C ATOM 527 NE ARG A 40 -2.156 3.861 -14.288 1.00 0.00 N ATOM 528 CZ ARG A 40 -1.742 3.670 -15.512 1.00 0.00 C ATOM 529 NH1 ARG A 40 -0.808 2.793 -15.754 1.00 0.00 N ATOM 530 NH2 ARG A 40 -2.261 4.359 -16.491 1.00 0.00 N ATOM 0 H ARG A 40 -1.096 2.857 -9.738 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.029 0.398 -11.178 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.204 3.049 -12.257 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.385 1.683 -12.989 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.272 1.046 -14.110 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.230 1.076 -12.643 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.965 2.752 -14.437 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.675 3.451 -12.857 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.772 4.626 -13.734 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.401 2.257 -14.988 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.484 2.643 -16.710 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.990 5.047 -16.300 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.938 4.210 -17.447 1.00 0.00 H new ATOM 544 N ALA A 41 0.357 -0.522 -11.132 1.00 0.00 N ATOM 545 CA ALA A 41 1.696 -1.096 -10.825 1.00 0.00 C ATOM 546 C ALA A 41 2.776 -0.083 -11.196 1.00 0.00 C ATOM 547 O ALA A 41 2.518 0.893 -11.872 1.00 0.00 O ATOM 548 CB ALA A 41 1.893 -2.384 -11.625 1.00 0.00 C ATOM 0 H ALA A 41 -0.275 -1.142 -11.639 1.00 0.00 H new ATOM 0 HA ALA A 41 1.765 -1.322 -9.761 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.873 -2.805 -11.401 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.119 -3.102 -11.355 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.828 -2.164 -12.691 1.00 0.00 H new ATOM 554 N GLY A 42 3.981 -0.294 -10.748 1.00 0.00 N ATOM 555 CA GLY A 42 5.063 0.674 -11.066 1.00 0.00 C ATOM 556 C GLY A 42 4.801 1.963 -10.286 1.00 0.00 C ATOM 557 O GLY A 42 5.301 3.018 -10.622 1.00 0.00 O ATOM 0 H GLY A 42 4.262 -1.092 -10.178 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.034 0.259 -10.797 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.088 0.877 -12.137 1.00 0.00 H new ATOM 561 N LYS A 43 4.010 1.883 -9.248 1.00 0.00 N ATOM 562 CA LYS A 43 3.704 3.105 -8.450 1.00 0.00 C ATOM 563 C LYS A 43 4.687 3.222 -7.285 1.00 0.00 C ATOM 564 O LYS A 43 4.793 2.341 -6.456 1.00 0.00 O ATOM 565 CB LYS A 43 2.278 3.013 -7.905 1.00 0.00 C ATOM 566 CG LYS A 43 2.032 4.164 -6.929 1.00 0.00 C ATOM 567 CD LYS A 43 2.288 5.496 -7.638 1.00 0.00 C ATOM 568 CE LYS A 43 1.050 6.387 -7.516 1.00 0.00 C ATOM 569 NZ LYS A 43 1.210 7.583 -8.390 1.00 0.00 N ATOM 0 H LYS A 43 3.564 1.026 -8.920 1.00 0.00 H new ATOM 0 HA LYS A 43 3.796 3.984 -9.088 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.560 3.057 -8.724 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.130 2.057 -7.402 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.008 4.128 -6.558 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.688 4.068 -6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.152 5.994 -7.198 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.521 5.322 -8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.158 5.830 -7.804 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.912 6.696 -6.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.361 8.180 -8.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.042 8.127 -8.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.338 7.278 -9.376 1.00 0.00 H new ATOM 583 N ILE A 44 5.409 4.307 -7.217 1.00 0.00 N ATOM 584 CA ILE A 44 6.390 4.485 -6.112 1.00 0.00 C ATOM 585 C ILE A 44 5.650 4.657 -4.779 1.00 0.00 C ATOM 586 O ILE A 44 4.835 5.544 -4.617 1.00 0.00 O ATOM 587 CB ILE A 44 7.269 5.716 -6.417 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.563 5.247 -7.081 1.00 0.00 C ATOM 589 CG2 ILE A 44 7.619 6.475 -5.130 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.352 4.387 -6.093 1.00 0.00 C ATOM 0 H ILE A 44 5.361 5.079 -7.882 1.00 0.00 H new ATOM 0 HA ILE A 44 7.027 3.604 -6.033 1.00 0.00 H new ATOM 0 HB ILE A 44 6.715 6.384 -7.076 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.337 4.674 -7.981 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.159 6.106 -7.391 1.00 0.00 H new ATOM 0 HG21 ILE A 44 8.239 7.338 -5.374 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.703 6.812 -4.646 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.164 5.815 -4.455 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.276 4.050 -6.562 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.588 4.975 -5.206 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.754 3.522 -5.806 1.00 0.00 H new ATOM 602 N CYS A 45 5.944 3.819 -3.822 1.00 0.00 N ATOM 603 CA CYS A 45 5.278 3.934 -2.490 1.00 0.00 C ATOM 604 C CYS A 45 6.324 4.289 -1.427 1.00 0.00 C ATOM 605 O CYS A 45 5.998 4.729 -0.343 1.00 0.00 O ATOM 606 CB CYS A 45 4.601 2.607 -2.122 1.00 0.00 C ATOM 607 SG CYS A 45 5.572 1.217 -2.759 1.00 0.00 S ATOM 0 H CYS A 45 6.618 3.058 -3.904 1.00 0.00 H new ATOM 0 HA CYS A 45 4.521 4.717 -2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.504 2.527 -1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.593 2.577 -2.536 1.00 0.00 H new ATOM 612 N ARG A 46 7.582 4.110 -1.735 1.00 0.00 N ATOM 613 CA ARG A 46 8.657 4.441 -0.757 1.00 0.00 C ATOM 614 C ARG A 46 9.928 4.794 -1.526 1.00 0.00 C ATOM 615 O ARG A 46 10.562 3.944 -2.119 1.00 0.00 O ATOM 616 CB ARG A 46 8.921 3.235 0.148 1.00 0.00 C ATOM 617 CG ARG A 46 8.007 3.305 1.373 1.00 0.00 C ATOM 618 CD ARG A 46 7.292 1.964 1.555 1.00 0.00 C ATOM 619 NE ARG A 46 6.371 2.050 2.724 1.00 0.00 N ATOM 620 CZ ARG A 46 6.534 1.251 3.743 1.00 0.00 C ATOM 621 NH1 ARG A 46 5.935 0.091 3.767 1.00 0.00 N ATOM 622 NH2 ARG A 46 7.298 1.611 4.739 1.00 0.00 N ATOM 0 H ARG A 46 7.912 3.746 -2.629 1.00 0.00 H new ATOM 0 HA ARG A 46 8.349 5.286 -0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.742 2.310 -0.400 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.965 3.223 0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.591 3.541 2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.277 4.105 1.250 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.732 1.712 0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.021 1.168 1.710 1.00 0.00 H new ATOM 0 HE ARG A 46 5.614 2.733 2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.339 -0.191 2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.063 -0.533 4.564 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.767 2.516 4.720 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.426 0.987 5.535 1.00 0.00 H new ATOM 636 N ILE A 47 10.296 6.043 -1.535 1.00 0.00 N ATOM 637 CA ILE A 47 11.516 6.453 -2.282 1.00 0.00 C ATOM 638 C ILE A 47 12.696 6.624 -1.308 1.00 0.00 C ATOM 639 O ILE A 47 12.736 7.564 -0.540 1.00 0.00 O ATOM 640 CB ILE A 47 11.231 7.773 -3.010 1.00 0.00 C ATOM 641 CG1 ILE A 47 12.329 8.035 -4.044 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.185 8.928 -2.006 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.662 8.268 -3.334 1.00 0.00 C ATOM 0 H ILE A 47 9.805 6.798 -1.057 1.00 0.00 H new ATOM 0 HA ILE A 47 11.780 5.686 -3.010 1.00 0.00 H new ATOM 0 HB ILE A 47 10.266 7.701 -3.513 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.412 7.187 -4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.072 8.904 -4.649 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.982 9.860 -2.533 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.396 8.745 -1.276 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.144 9.002 -1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.441 8.454 -4.074 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.576 9.130 -2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.921 7.386 -2.748 1.00 0.00 H new ATOM 655 N PRO A 48 13.633 5.706 -1.375 1.00 0.00 N ATOM 656 CA PRO A 48 14.833 5.737 -0.521 1.00 0.00 C ATOM 657 C PRO A 48 15.857 6.727 -1.089 1.00 0.00 C ATOM 658 O PRO A 48 16.092 6.772 -2.280 1.00 0.00 O ATOM 659 CB PRO A 48 15.367 4.305 -0.598 1.00 0.00 C ATOM 660 CG PRO A 48 14.804 3.701 -1.907 1.00 0.00 C ATOM 661 CD PRO A 48 13.583 4.554 -2.298 1.00 0.00 C ATOM 0 HA PRO A 48 14.626 6.055 0.501 1.00 0.00 H new ATOM 0 HB2 PRO A 48 16.457 4.296 -0.603 1.00 0.00 H new ATOM 0 HB3 PRO A 48 15.048 3.724 0.267 1.00 0.00 H new ATOM 0 HG2 PRO A 48 15.556 3.717 -2.696 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.518 2.659 -1.761 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.638 4.875 -3.338 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.654 3.994 -2.186 1.00 0.00 H new ATOM 669 N ARG A 49 16.466 7.518 -0.251 1.00 0.00 N ATOM 670 CA ARG A 49 17.470 8.498 -0.756 1.00 0.00 C ATOM 671 C ARG A 49 18.835 7.819 -0.877 1.00 0.00 C ATOM 672 O ARG A 49 19.450 7.458 0.107 1.00 0.00 O ATOM 673 CB ARG A 49 17.569 9.678 0.213 1.00 0.00 C ATOM 674 CG ARG A 49 17.636 10.984 -0.583 1.00 0.00 C ATOM 675 CD ARG A 49 16.218 11.465 -0.896 1.00 0.00 C ATOM 676 NE ARG A 49 16.116 11.806 -2.344 1.00 0.00 N ATOM 677 CZ ARG A 49 17.079 12.464 -2.931 1.00 0.00 C ATOM 678 NH1 ARG A 49 17.820 13.289 -2.242 1.00 0.00 N ATOM 679 NH2 ARG A 49 17.298 12.299 -4.206 1.00 0.00 N ATOM 0 H ARG A 49 16.314 7.530 0.758 1.00 0.00 H new ATOM 0 HA ARG A 49 17.158 8.860 -1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.707 9.689 0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 49 18.455 9.575 0.840 1.00 0.00 H new ATOM 0 HG2 ARG A 49 18.171 11.743 -0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 49 18.192 10.830 -1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.495 10.689 -0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 49 15.976 12.337 -0.288 1.00 0.00 H new ATOM 0 HE ARG A 49 15.293 11.525 -2.877 1.00 0.00 H new ATOM 0 HH11 ARG A 49 17.647 13.419 -1.245 1.00 0.00 H new ATOM 0 HH12 ARG A 49 18.572 13.803 -2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 49 16.717 11.656 -4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 49 18.050 12.813 -4.665 1.00 0.00 H new ATOM 693 N GLY A 50 19.314 7.642 -2.078 1.00 0.00 N ATOM 694 CA GLY A 50 20.639 6.987 -2.262 1.00 0.00 C ATOM 695 C GLY A 50 20.607 6.122 -3.524 1.00 0.00 C ATOM 696 O GLY A 50 20.320 6.595 -4.606 1.00 0.00 O ATOM 0 H GLY A 50 18.845 7.923 -2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.422 7.741 -2.344 1.00 0.00 H new ATOM 0 HA3 GLY A 50 20.878 6.374 -1.393 1.00 0.00 H new ATOM 700 N GLU A 51 20.902 4.858 -3.394 1.00 0.00 N ATOM 701 CA GLU A 51 20.888 3.962 -4.585 1.00 0.00 C ATOM 702 C GLU A 51 20.016 2.741 -4.291 1.00 0.00 C ATOM 703 O GLU A 51 20.189 1.688 -4.873 1.00 0.00 O ATOM 704 CB GLU A 51 22.316 3.509 -4.893 1.00 0.00 C ATOM 705 CG GLU A 51 23.033 3.165 -3.586 1.00 0.00 C ATOM 706 CD GLU A 51 24.309 2.380 -3.895 1.00 0.00 C ATOM 707 OE1 GLU A 51 24.203 1.338 -4.520 1.00 0.00 O ATOM 708 OE2 GLU A 51 25.371 2.835 -3.502 1.00 0.00 O ATOM 0 H GLU A 51 21.152 4.406 -2.514 1.00 0.00 H new ATOM 0 HA GLU A 51 20.483 4.498 -5.443 1.00 0.00 H new ATOM 0 HB2 GLU A 51 22.300 2.640 -5.551 1.00 0.00 H new ATOM 0 HB3 GLU A 51 22.854 4.298 -5.419 1.00 0.00 H new ATOM 0 HG2 GLU A 51 23.277 4.077 -3.042 1.00 0.00 H new ATOM 0 HG3 GLU A 51 22.378 2.577 -2.944 1.00 0.00 H new ATOM 715 N MET A 52 19.080 2.873 -3.392 1.00 0.00 N ATOM 716 CA MET A 52 18.197 1.719 -3.060 1.00 0.00 C ATOM 717 C MET A 52 17.209 1.486 -4.207 1.00 0.00 C ATOM 718 O MET A 52 17.079 2.312 -5.089 1.00 0.00 O ATOM 719 CB MET A 52 17.424 2.025 -1.774 1.00 0.00 C ATOM 720 CG MET A 52 17.978 1.175 -0.629 1.00 0.00 C ATOM 721 SD MET A 52 16.765 1.104 0.711 1.00 0.00 S ATOM 722 CE MET A 52 16.571 -0.695 0.746 1.00 0.00 C ATOM 0 H MET A 52 18.888 3.730 -2.873 1.00 0.00 H new ATOM 0 HA MET A 52 18.803 0.825 -2.917 1.00 0.00 H new ATOM 0 HB2 MET A 52 17.510 3.084 -1.529 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.364 1.816 -1.916 1.00 0.00 H new ATOM 0 HG2 MET A 52 18.203 0.169 -0.984 1.00 0.00 H new ATOM 0 HG3 MET A 52 18.913 1.601 -0.265 1.00 0.00 H new ATOM 0 HE1 MET A 52 16.220 -1.004 1.731 1.00 0.00 H new ATOM 0 HE2 MET A 52 15.846 -0.997 -0.009 1.00 0.00 H new ATOM 0 HE3 MET A 52 17.530 -1.169 0.538 1.00 0.00 H new ATOM 732 N PRO A 53 16.540 0.362 -4.158 1.00 0.00 N ATOM 733 CA PRO A 53 15.550 -0.019 -5.181 1.00 0.00 C ATOM 734 C PRO A 53 14.242 0.748 -4.967 1.00 0.00 C ATOM 735 O PRO A 53 13.609 0.641 -3.935 1.00 0.00 O ATOM 736 CB PRO A 53 15.349 -1.518 -4.947 1.00 0.00 C ATOM 737 CG PRO A 53 15.780 -1.792 -3.486 1.00 0.00 C ATOM 738 CD PRO A 53 16.708 -0.633 -3.078 1.00 0.00 C ATOM 0 HA PRO A 53 15.873 0.208 -6.197 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.308 -1.800 -5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.947 -2.104 -5.645 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.912 -1.843 -2.829 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.297 -2.749 -3.407 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.428 -0.220 -2.109 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.744 -0.962 -2.997 1.00 0.00 H new ATOM 746 N ASP A 54 13.832 1.521 -5.935 1.00 0.00 N ATOM 747 CA ASP A 54 12.567 2.293 -5.788 1.00 0.00 C ATOM 748 C ASP A 54 11.397 1.325 -5.604 1.00 0.00 C ATOM 749 O ASP A 54 11.101 0.522 -6.466 1.00 0.00 O ATOM 750 CB ASP A 54 12.334 3.138 -7.042 1.00 0.00 C ATOM 751 CG ASP A 54 13.671 3.686 -7.544 1.00 0.00 C ATOM 752 OD1 ASP A 54 14.427 2.917 -8.115 1.00 0.00 O ATOM 753 OD2 ASP A 54 13.916 4.866 -7.349 1.00 0.00 O ATOM 0 H ASP A 54 14.319 1.651 -6.822 1.00 0.00 H new ATOM 0 HA ASP A 54 12.641 2.946 -4.918 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.862 2.535 -7.817 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.653 3.959 -6.819 1.00 0.00 H new ATOM 758 N ASP A 55 10.725 1.398 -4.488 1.00 0.00 N ATOM 759 CA ASP A 55 9.574 0.484 -4.252 1.00 0.00 C ATOM 760 C ASP A 55 8.461 0.812 -5.250 1.00 0.00 C ATOM 761 O ASP A 55 8.193 1.960 -5.537 1.00 0.00 O ATOM 762 CB ASP A 55 9.058 0.675 -2.824 1.00 0.00 C ATOM 763 CG ASP A 55 9.021 -0.676 -2.109 1.00 0.00 C ATOM 764 OD1 ASP A 55 10.080 -1.163 -1.749 1.00 0.00 O ATOM 765 OD2 ASP A 55 7.934 -1.200 -1.933 1.00 0.00 O ATOM 0 H ASP A 55 10.924 2.051 -3.730 1.00 0.00 H new ATOM 0 HA ASP A 55 9.890 -0.551 -4.385 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.703 1.367 -2.283 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.061 1.116 -2.842 1.00 0.00 H new ATOM 770 N ARG A 56 7.817 -0.187 -5.792 1.00 0.00 N ATOM 771 CA ARG A 56 6.734 0.075 -6.781 1.00 0.00 C ATOM 772 C ARG A 56 5.522 -0.804 -6.474 1.00 0.00 C ATOM 773 O ARG A 56 5.593 -2.015 -6.522 1.00 0.00 O ATOM 774 CB ARG A 56 7.245 -0.242 -8.185 1.00 0.00 C ATOM 775 CG ARG A 56 8.451 0.645 -8.503 1.00 0.00 C ATOM 776 CD ARG A 56 8.248 1.312 -9.864 1.00 0.00 C ATOM 777 NE ARG A 56 9.500 2.014 -10.265 1.00 0.00 N ATOM 778 CZ ARG A 56 9.793 2.157 -11.529 1.00 0.00 C ATOM 779 NH1 ARG A 56 9.216 3.093 -12.231 1.00 0.00 N ATOM 780 NH2 ARG A 56 10.662 1.361 -12.090 1.00 0.00 N ATOM 0 H ARG A 56 7.994 -1.171 -5.592 1.00 0.00 H new ATOM 0 HA ARG A 56 6.440 1.123 -6.721 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.526 -1.293 -8.252 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.455 -0.075 -8.917 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.573 1.403 -7.729 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.363 0.048 -8.511 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.982 0.564 -10.611 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.421 2.021 -9.814 1.00 0.00 H new ATOM 0 HE ARG A 56 10.128 2.383 -9.551 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.536 3.713 -11.792 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.445 3.204 -13.219 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.111 0.628 -11.541 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.892 1.472 -13.078 1.00 0.00 H new ATOM 794 N CYS A 57 4.406 -0.200 -6.169 1.00 0.00 N ATOM 795 CA CYS A 57 3.188 -1.001 -5.872 1.00 0.00 C ATOM 796 C CYS A 57 2.794 -1.784 -7.122 1.00 0.00 C ATOM 797 O CYS A 57 3.154 -1.422 -8.227 1.00 0.00 O ATOM 798 CB CYS A 57 2.046 -0.067 -5.472 1.00 0.00 C ATOM 799 SG CYS A 57 2.497 0.818 -3.961 1.00 0.00 S ATOM 0 H CYS A 57 4.286 0.811 -6.113 1.00 0.00 H new ATOM 0 HA CYS A 57 3.390 -1.691 -5.052 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.843 0.642 -6.275 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.132 -0.639 -5.313 1.00 0.00 H new ATOM 804 N THR A 58 2.066 -2.855 -6.957 1.00 0.00 N ATOM 805 CA THR A 58 1.652 -3.670 -8.132 1.00 0.00 C ATOM 806 C THR A 58 0.401 -3.066 -8.771 1.00 0.00 C ATOM 807 O THR A 58 -0.218 -3.663 -9.629 1.00 0.00 O ATOM 808 CB THR A 58 1.353 -5.101 -7.679 1.00 0.00 C ATOM 809 OG1 THR A 58 0.126 -5.123 -6.962 1.00 0.00 O ATOM 810 CG2 THR A 58 2.482 -5.597 -6.774 1.00 0.00 C ATOM 0 H THR A 58 1.739 -3.201 -6.055 1.00 0.00 H new ATOM 0 HA THR A 58 2.459 -3.678 -8.864 1.00 0.00 H new ATOM 0 HB THR A 58 1.276 -5.750 -8.551 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.067 -6.039 -6.672 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.269 -6.616 -6.452 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.423 -5.580 -7.324 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.560 -4.949 -5.901 1.00 0.00 H new ATOM 818 N GLY A 59 0.023 -1.887 -8.365 1.00 0.00 N ATOM 819 CA GLY A 59 -1.190 -1.256 -8.958 1.00 0.00 C ATOM 820 C GLY A 59 -2.439 -1.806 -8.273 1.00 0.00 C ATOM 821 O GLY A 59 -3.252 -1.067 -7.754 1.00 0.00 O ATOM 0 H GLY A 59 0.498 -1.334 -7.652 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.144 -0.173 -8.839 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.231 -1.458 -10.028 1.00 0.00 H new ATOM 825 N GLN A 60 -2.600 -3.100 -8.267 1.00 0.00 N ATOM 826 CA GLN A 60 -3.799 -3.698 -7.616 1.00 0.00 C ATOM 827 C GLN A 60 -3.608 -3.700 -6.098 1.00 0.00 C ATOM 828 O GLN A 60 -4.474 -4.116 -5.354 1.00 0.00 O ATOM 829 CB GLN A 60 -3.983 -5.134 -8.113 1.00 0.00 C ATOM 830 CG GLN A 60 -3.931 -5.152 -9.642 1.00 0.00 C ATOM 831 CD GLN A 60 -4.421 -6.506 -10.155 1.00 0.00 C ATOM 832 OE1 GLN A 60 -5.439 -7.004 -9.716 1.00 0.00 O ATOM 833 NE2 GLN A 60 -3.734 -7.129 -11.073 1.00 0.00 N ATOM 0 H GLN A 60 -1.953 -3.769 -8.685 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.682 -3.111 -7.867 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.202 -5.775 -7.704 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.937 -5.532 -7.766 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.551 -4.352 -10.047 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.912 -4.969 -9.984 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -2.880 -6.712 -11.442 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.051 -8.033 -11.422 1.00 0.00 H new ATOM 842 N SER A 61 -2.480 -3.238 -5.630 1.00 0.00 N ATOM 843 CA SER A 61 -2.240 -3.214 -4.160 1.00 0.00 C ATOM 844 C SER A 61 -2.334 -1.772 -3.652 1.00 0.00 C ATOM 845 O SER A 61 -1.735 -0.871 -4.204 1.00 0.00 O ATOM 846 CB SER A 61 -0.848 -3.771 -3.863 1.00 0.00 C ATOM 847 OG SER A 61 -0.664 -4.980 -4.588 1.00 0.00 O ATOM 0 H SER A 61 -1.716 -2.877 -6.201 1.00 0.00 H new ATOM 0 HA SER A 61 -2.990 -3.825 -3.658 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.085 -3.045 -4.144 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.737 -3.953 -2.794 1.00 0.00 H new ATOM 0 HG SER A 61 -0.176 -4.793 -5.417 1.00 0.00 H new ATOM 853 N ALA A 62 -3.080 -1.548 -2.604 1.00 0.00 N ATOM 854 CA ALA A 62 -3.208 -0.165 -2.064 1.00 0.00 C ATOM 855 C ALA A 62 -2.011 0.140 -1.163 1.00 0.00 C ATOM 856 O ALA A 62 -1.347 1.145 -1.317 1.00 0.00 O ATOM 857 CB ALA A 62 -4.500 -0.048 -1.254 1.00 0.00 C ATOM 0 H ALA A 62 -3.605 -2.262 -2.099 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.234 0.546 -2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.592 0.964 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.353 -0.266 -1.896 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.477 -0.758 -0.428 1.00 0.00 H new ATOM 863 N ASP A 63 -1.728 -0.722 -0.226 1.00 0.00 N ATOM 864 CA ASP A 63 -0.571 -0.482 0.680 1.00 0.00 C ATOM 865 C ASP A 63 0.718 -0.882 -0.040 1.00 0.00 C ATOM 866 O ASP A 63 0.688 -1.417 -1.130 1.00 0.00 O ATOM 867 CB ASP A 63 -0.733 -1.320 1.951 1.00 0.00 C ATOM 868 CG ASP A 63 -2.142 -1.125 2.513 1.00 0.00 C ATOM 869 OD1 ASP A 63 -2.639 -0.013 2.438 1.00 0.00 O ATOM 870 OD2 ASP A 63 -2.700 -2.090 3.008 1.00 0.00 O ATOM 0 H ASP A 63 -2.248 -1.582 -0.049 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.527 0.573 0.951 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.561 -2.373 1.730 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.010 -1.024 2.692 1.00 0.00 H new ATOM 875 N CYS A 64 1.850 -0.627 0.555 1.00 0.00 N ATOM 876 CA CYS A 64 3.132 -0.994 -0.110 1.00 0.00 C ATOM 877 C CYS A 64 3.941 -1.915 0.794 1.00 0.00 C ATOM 878 O CYS A 64 4.095 -1.657 1.971 1.00 0.00 O ATOM 879 CB CYS A 64 3.938 0.271 -0.405 1.00 0.00 C ATOM 880 SG CYS A 64 5.447 -0.173 -1.300 1.00 0.00 S ATOM 0 H CYS A 64 1.943 -0.183 1.468 1.00 0.00 H new ATOM 0 HA CYS A 64 2.914 -1.511 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.342 0.966 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.190 0.780 0.525 1.00 0.00 H new ATOM 885 N PRO A 65 4.436 -2.972 0.206 1.00 0.00 N ATOM 886 CA PRO A 65 5.241 -3.966 0.918 1.00 0.00 C ATOM 887 C PRO A 65 6.672 -3.456 1.103 1.00 0.00 C ATOM 888 O PRO A 65 6.932 -2.271 1.039 1.00 0.00 O ATOM 889 CB PRO A 65 5.207 -5.177 -0.013 1.00 0.00 C ATOM 890 CG PRO A 65 4.875 -4.651 -1.424 1.00 0.00 C ATOM 891 CD PRO A 65 4.238 -3.272 -1.232 1.00 0.00 C ATOM 0 HA PRO A 65 4.869 -4.191 1.917 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.167 -5.693 -0.010 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.457 -5.896 0.317 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.775 -4.581 -2.034 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.192 -5.326 -1.939 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.715 -2.523 -1.864 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.180 -3.283 -1.494 1.00 0.00 H new ATOM 899 N ARG A 66 7.605 -4.341 1.330 1.00 0.00 N ATOM 900 CA ARG A 66 9.016 -3.900 1.514 1.00 0.00 C ATOM 901 C ARG A 66 9.948 -4.842 0.749 1.00 0.00 C ATOM 902 O ARG A 66 9.882 -6.047 0.889 1.00 0.00 O ATOM 903 CB ARG A 66 9.370 -3.927 3.002 1.00 0.00 C ATOM 904 CG ARG A 66 9.145 -5.335 3.559 1.00 0.00 C ATOM 905 CD ARG A 66 9.589 -5.381 5.022 1.00 0.00 C ATOM 906 NE ARG A 66 8.950 -4.264 5.771 1.00 0.00 N ATOM 907 CZ ARG A 66 9.683 -3.456 6.488 1.00 0.00 C ATOM 908 NH1 ARG A 66 10.547 -2.668 5.906 1.00 0.00 N ATOM 909 NH2 ARG A 66 9.552 -3.435 7.787 1.00 0.00 N ATOM 0 H ARG A 66 7.451 -5.347 1.396 1.00 0.00 H new ATOM 0 HA ARG A 66 9.132 -2.885 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.409 -3.631 3.144 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.757 -3.208 3.545 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.092 -5.606 3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.707 -6.063 2.974 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.312 -6.337 5.467 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.674 -5.302 5.086 1.00 0.00 H new ATOM 0 HE ARG A 66 7.940 -4.130 5.724 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.649 -2.684 4.891 1.00 0.00 H new ATOM 0 HH12 ARG A 66 11.120 -2.037 6.466 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.877 -4.050 8.242 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.125 -2.804 8.347 1.00 0.00 H new ATOM 923 N TYR A 67 10.818 -4.301 -0.058 1.00 0.00 N ATOM 924 CA TYR A 67 11.754 -5.164 -0.830 1.00 0.00 C ATOM 925 C TYR A 67 12.819 -5.731 0.110 1.00 0.00 C ATOM 926 O TYR A 67 13.037 -6.925 0.171 1.00 0.00 O ATOM 927 CB TYR A 67 12.431 -4.333 -1.922 1.00 0.00 C ATOM 928 CG TYR A 67 11.912 -4.761 -3.273 1.00 0.00 C ATOM 929 CD1 TYR A 67 12.101 -6.079 -3.709 1.00 0.00 C ATOM 930 CD2 TYR A 67 11.243 -3.842 -4.089 1.00 0.00 C ATOM 931 CE1 TYR A 67 11.619 -6.476 -4.962 1.00 0.00 C ATOM 932 CE2 TYR A 67 10.762 -4.239 -5.342 1.00 0.00 C ATOM 933 CZ TYR A 67 10.950 -5.557 -5.778 1.00 0.00 C ATOM 934 OH TYR A 67 10.475 -5.949 -7.013 1.00 0.00 O ATOM 0 H TYR A 67 10.921 -3.299 -0.216 1.00 0.00 H new ATOM 0 HA TYR A 67 11.198 -5.983 -1.287 1.00 0.00 H new ATOM 0 HB2 TYR A 67 12.232 -3.273 -1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 67 13.512 -4.465 -1.877 1.00 0.00 H new ATOM 0 HD1 TYR A 67 12.618 -6.788 -3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 67 11.098 -2.826 -3.752 1.00 0.00 H new ATOM 0 HE1 TYR A 67 11.764 -7.492 -5.299 1.00 0.00 H new ATOM 0 HE2 TYR A 67 10.246 -3.530 -5.972 1.00 0.00 H new ATOM 0 HH TYR A 67 10.035 -5.190 -7.450 1.00 0.00 H new ATOM 944 N HIS A 68 13.484 -4.882 0.845 1.00 0.00 N ATOM 945 CA HIS A 68 14.534 -5.373 1.782 1.00 0.00 C ATOM 946 C HIS A 68 14.373 -4.681 3.137 1.00 0.00 C ATOM 947 O HIS A 68 13.308 -4.802 3.719 1.00 0.00 O ATOM 948 CB HIS A 68 15.915 -5.056 1.207 1.00 0.00 C ATOM 949 CG HIS A 68 16.926 -6.011 1.778 1.00 0.00 C ATOM 950 ND1 HIS A 68 18.134 -6.272 1.149 1.00 0.00 N ATOM 951 CD2 HIS A 68 16.923 -6.777 2.917 1.00 0.00 C ATOM 952 CE1 HIS A 68 18.802 -7.160 1.908 1.00 0.00 C ATOM 953 NE2 HIS A 68 18.108 -7.501 2.998 1.00 0.00 N ATOM 954 OXT HIS A 68 15.318 -4.042 3.570 1.00 0.00 O ATOM 0 H HIS A 68 13.346 -3.871 0.837 1.00 0.00 H new ATOM 0 HA HIS A 68 14.432 -6.450 1.912 1.00 0.00 H new ATOM 0 HB2 HIS A 68 15.896 -5.137 0.120 1.00 0.00 H new ATOM 0 HB3 HIS A 68 16.193 -4.029 1.445 1.00 0.00 H new ATOM 0 HD2 HIS A 68 16.122 -6.812 3.641 1.00 0.00 H new ATOM 0 HE1 HIS A 68 19.780 -7.550 1.666 1.00 0.00 H new ATOM 0 HE2 HIS A 68 18.387 -8.152 3.732 1.00 0.00 H new TER 962 HIS A 68