USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 327 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 13 CYS SG : rot 161:sc= -9.45! USER MOD Set 1.2: A 16 CYS SG : rot 161:sc= -7.13! USER MOD Set 1.3: A 20 CYS SG : rot -125:sc= -10.4! USER MOD Set 1.4: A 43 CYS SG : rot 145:sc= -8.57! USER MOD Set 2.1: A 10 TYR OH : rot 100:sc= 0.306 USER MOD Set 2.2: A 11 ASN : amide:sc= -1.1 K(o=-0.8,f=-1.6!) USER MOD Set 3.1: A 8 CYS SG : rot 163:sc= -7.48! USER MOD Set 3.2: A 41 CYS SG : rot -106:sc= -5.84! USER MOD Single : A 1 ILE N :NH3+ -151:sc= -0.264 (180deg=-1.6!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.069 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.15 USER MOD Single : A 9 THR OG1 : rot -32:sc= 0.76 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 155:sc=-0.00855 (180deg=-0.214) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN : amide:sc= -4.19! C(o=-4.2!,f=-9.4!) USER MOD Single : A 34 ASN : amide:sc= -0.989 K(o=-0.99,f=-3.8!) USER MOD Single : A 35 SER OG : rot 180:sc= -0.531 USER MOD Single : A 37 TYR OH : rot -121:sc= 0.483 USER MOD Single : A 38 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-2.6!) USER MOD Single : A 39 TYR OH : rot 69:sc= 1.08 USER MOD Single : A 44 HIS : no HE2:sc= -3.99 X(o=-4,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.665 14.772 -10.475 1.00 0.00 N ATOM 2 CA ILE A 1 3.692 13.832 -9.843 1.00 0.00 C ATOM 3 C ILE A 1 4.432 12.822 -8.961 1.00 0.00 C ATOM 4 O ILE A 1 5.292 12.096 -9.421 1.00 0.00 O ATOM 5 CB ILE A 1 3.001 13.122 -11.011 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.298 14.156 -11.896 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.966 12.132 -10.469 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.724 13.465 -13.133 1.00 0.00 C ATOM 0 H1 ILE A 1 4.203 15.688 -10.643 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.479 14.906 -9.842 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.991 14.377 -11.380 1.00 0.00 H new ATOM 0 HA ILE A 1 2.976 14.349 -9.204 1.00 0.00 H new ATOM 0 HB ILE A 1 3.746 12.586 -11.598 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.500 14.646 -11.337 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.002 14.933 -12.194 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.475 11.627 -11.301 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.463 11.394 -9.839 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.222 12.669 -9.880 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.224 14.201 -13.762 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.531 12.996 -13.695 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.007 12.704 -12.825 1.00 0.00 H new ATOM 22 N GLY A 2 4.103 12.772 -7.698 1.00 0.00 N ATOM 23 CA GLY A 2 4.783 11.810 -6.784 1.00 0.00 C ATOM 24 C GLY A 2 3.736 10.950 -6.076 1.00 0.00 C ATOM 25 O GLY A 2 3.414 11.170 -4.925 1.00 0.00 O ATOM 0 H GLY A 2 3.392 13.357 -7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.467 11.177 -7.349 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.381 12.350 -6.050 1.00 0.00 H new ATOM 29 N SER A 3 3.200 9.973 -6.757 1.00 0.00 N ATOM 30 CA SER A 3 2.171 9.096 -6.125 1.00 0.00 C ATOM 31 C SER A 3 2.845 7.986 -5.315 1.00 0.00 C ATOM 32 O SER A 3 3.867 7.456 -5.701 1.00 0.00 O ATOM 33 CB SER A 3 1.386 8.503 -7.296 1.00 0.00 C ATOM 34 OG SER A 3 2.297 8.016 -8.272 1.00 0.00 O ATOM 0 H SER A 3 3.430 9.744 -7.724 1.00 0.00 H new ATOM 0 HA SER A 3 1.528 9.644 -5.437 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.743 7.695 -6.946 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.736 9.260 -7.734 1.00 0.00 H new ATOM 0 HG SER A 3 1.798 7.633 -9.024 1.00 0.00 H new ATOM 40 N THR A 4 2.278 7.632 -4.192 1.00 0.00 N ATOM 41 CA THR A 4 2.884 6.555 -3.354 1.00 0.00 C ATOM 42 C THR A 4 2.921 5.237 -4.133 1.00 0.00 C ATOM 43 O THR A 4 1.921 4.562 -4.273 1.00 0.00 O ATOM 44 CB THR A 4 1.970 6.441 -2.133 1.00 0.00 C ATOM 45 OG1 THR A 4 2.238 7.516 -1.244 1.00 0.00 O ATOM 46 CG2 THR A 4 2.208 5.108 -1.410 1.00 0.00 C ATOM 0 H THR A 4 1.422 8.042 -3.819 1.00 0.00 H new ATOM 0 HA THR A 4 3.912 6.779 -3.069 1.00 0.00 H new ATOM 0 HB THR A 4 0.932 6.482 -2.462 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.653 7.447 -0.461 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.550 5.042 -0.543 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.997 4.283 -2.090 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.246 5.052 -1.083 1.00 0.00 H new ATOM 54 N ALA A 5 4.067 4.858 -4.634 1.00 0.00 N ATOM 55 CA ALA A 5 4.156 3.579 -5.391 1.00 0.00 C ATOM 56 C ALA A 5 5.162 2.597 -4.754 1.00 0.00 C ATOM 57 O ALA A 5 5.674 1.735 -5.442 1.00 0.00 O ATOM 58 CB ALA A 5 4.623 3.986 -6.786 1.00 0.00 C ATOM 0 H ALA A 5 4.941 5.378 -4.551 1.00 0.00 H new ATOM 0 HA ALA A 5 3.199 3.057 -5.399 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.715 3.099 -7.412 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.897 4.668 -7.228 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.591 4.482 -6.715 1.00 0.00 H new ATOM 64 N PRO A 6 5.419 2.727 -3.466 1.00 0.00 N ATOM 65 CA PRO A 6 6.364 1.800 -2.802 1.00 0.00 C ATOM 66 C PRO A 6 5.675 0.456 -2.554 1.00 0.00 C ATOM 67 O PRO A 6 5.498 0.041 -1.425 1.00 0.00 O ATOM 68 CB PRO A 6 6.680 2.485 -1.477 1.00 0.00 C ATOM 69 CG PRO A 6 5.494 3.350 -1.195 1.00 0.00 C ATOM 70 CD PRO A 6 4.879 3.717 -2.521 1.00 0.00 C ATOM 0 HA PRO A 6 7.258 1.600 -3.393 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.834 1.755 -0.682 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.592 3.077 -1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.773 2.822 -0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.793 4.245 -0.649 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.791 3.673 -2.479 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.146 4.732 -2.815 1.00 0.00 H new ATOM 78 N THR A 7 5.274 -0.221 -3.599 1.00 0.00 N ATOM 79 CA THR A 7 4.585 -1.537 -3.426 1.00 0.00 C ATOM 80 C THR A 7 5.347 -2.413 -2.429 1.00 0.00 C ATOM 81 O THR A 7 6.560 -2.365 -2.345 1.00 0.00 O ATOM 82 CB THR A 7 4.589 -2.186 -4.815 1.00 0.00 C ATOM 83 OG1 THR A 7 5.582 -1.577 -5.630 1.00 0.00 O ATOM 84 CG2 THR A 7 3.215 -2.011 -5.461 1.00 0.00 C ATOM 0 H THR A 7 5.394 0.080 -4.566 1.00 0.00 H new ATOM 0 HA THR A 7 3.574 -1.415 -3.037 1.00 0.00 H new ATOM 0 HB THR A 7 4.812 -3.248 -4.716 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.581 -1.997 -6.516 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.216 -2.472 -6.449 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.457 -2.487 -4.839 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.991 -0.949 -5.557 1.00 0.00 H new ATOM 92 N CYS A 8 4.645 -3.210 -1.671 1.00 0.00 N ATOM 93 CA CYS A 8 5.323 -4.087 -0.678 1.00 0.00 C ATOM 94 C CYS A 8 6.088 -5.216 -1.383 1.00 0.00 C ATOM 95 O CYS A 8 6.713 -6.038 -0.747 1.00 0.00 O ATOM 96 CB CYS A 8 4.197 -4.660 0.185 1.00 0.00 C ATOM 97 SG CYS A 8 3.284 -3.305 0.968 1.00 0.00 S ATOM 0 H CYS A 8 3.629 -3.291 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 8 6.054 -3.538 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.524 -5.259 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.609 -5.322 0.946 1.00 0.00 H new ATOM 0 HG CYS A 8 2.137 -3.744 1.395 1.00 0.00 H new ATOM 102 N THR A 9 6.021 -5.268 -2.693 1.00 0.00 N ATOM 103 CA THR A 9 6.718 -6.346 -3.466 1.00 0.00 C ATOM 104 C THR A 9 6.037 -7.669 -3.158 1.00 0.00 C ATOM 105 O THR A 9 5.904 -8.041 -2.018 1.00 0.00 O ATOM 106 CB THR A 9 8.195 -6.359 -3.018 1.00 0.00 C ATOM 107 OG1 THR A 9 8.343 -7.164 -1.857 1.00 0.00 O ATOM 108 CG2 THR A 9 8.677 -4.935 -2.723 1.00 0.00 C ATOM 0 H THR A 9 5.506 -4.600 -3.267 1.00 0.00 H new ATOM 0 HA THR A 9 6.672 -6.176 -4.542 1.00 0.00 H new ATOM 0 HB THR A 9 8.798 -6.775 -3.825 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.528 -7.111 -1.316 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.720 -4.962 -2.408 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.585 -4.326 -3.622 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.069 -4.503 -1.928 1.00 0.00 H new ATOM 116 N TYR A 10 5.576 -8.360 -4.166 1.00 0.00 N ATOM 117 CA TYR A 10 4.855 -9.655 -3.949 1.00 0.00 C ATOM 118 C TYR A 10 5.465 -10.481 -2.802 1.00 0.00 C ATOM 119 O TYR A 10 4.771 -11.221 -2.132 1.00 0.00 O ATOM 120 CB TYR A 10 4.961 -10.401 -5.284 1.00 0.00 C ATOM 121 CG TYR A 10 6.335 -11.012 -5.432 1.00 0.00 C ATOM 122 CD1 TYR A 10 7.385 -10.258 -5.968 1.00 0.00 C ATOM 123 CD2 TYR A 10 6.558 -12.333 -5.026 1.00 0.00 C ATOM 124 CE1 TYR A 10 8.657 -10.825 -6.101 1.00 0.00 C ATOM 125 CE2 TYR A 10 7.830 -12.901 -5.159 1.00 0.00 C ATOM 126 CZ TYR A 10 8.880 -12.147 -5.697 1.00 0.00 C ATOM 127 OH TYR A 10 10.135 -12.706 -5.828 1.00 0.00 O ATOM 0 H TYR A 10 5.668 -8.082 -5.143 1.00 0.00 H new ATOM 0 HA TYR A 10 3.820 -9.482 -3.653 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.201 -11.181 -5.335 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.769 -9.715 -6.109 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.213 -9.238 -6.279 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.748 -12.914 -4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.467 -10.243 -6.515 1.00 0.00 H new ATOM 0 HE2 TYR A 10 8.002 -13.921 -4.847 1.00 0.00 H new ATOM 0 HH TYR A 10 10.593 -12.687 -4.962 1.00 0.00 H new ATOM 137 N ASN A 11 6.743 -10.351 -2.556 1.00 0.00 N ATOM 138 CA ASN A 11 7.366 -11.122 -1.441 1.00 0.00 C ATOM 139 C ASN A 11 6.666 -10.759 -0.136 1.00 0.00 C ATOM 140 O ASN A 11 6.695 -11.499 0.827 1.00 0.00 O ATOM 141 CB ASN A 11 8.832 -10.681 -1.412 1.00 0.00 C ATOM 142 CG ASN A 11 9.718 -11.812 -1.937 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.946 -11.919 -3.126 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.233 -12.666 -1.095 1.00 0.00 N ATOM 0 H ASN A 11 7.379 -9.747 -3.077 1.00 0.00 H new ATOM 0 HA ASN A 11 7.282 -12.201 -1.573 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.966 -9.788 -2.022 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.124 -10.419 -0.395 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.826 -13.423 -1.435 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.042 -12.577 -0.097 1.00 0.00 H new ATOM 151 N GLU A 12 6.030 -9.617 -0.103 1.00 0.00 N ATOM 152 CA GLU A 12 5.318 -9.196 1.130 1.00 0.00 C ATOM 153 C GLU A 12 4.316 -10.280 1.549 1.00 0.00 C ATOM 154 O GLU A 12 4.272 -10.682 2.695 1.00 0.00 O ATOM 155 CB GLU A 12 4.608 -7.876 0.785 1.00 0.00 C ATOM 156 CG GLU A 12 3.814 -8.003 -0.524 1.00 0.00 C ATOM 157 CD GLU A 12 2.327 -8.179 -0.211 1.00 0.00 C ATOM 158 OE1 GLU A 12 2.019 -8.618 0.885 1.00 0.00 O ATOM 159 OE2 GLU A 12 1.521 -7.875 -1.075 1.00 0.00 O ATOM 0 H GLU A 12 5.975 -8.959 -0.881 1.00 0.00 H new ATOM 0 HA GLU A 12 6.000 -9.055 1.969 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.936 -7.598 1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.343 -7.077 0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.963 -7.115 -1.139 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.177 -8.854 -1.100 1.00 0.00 H new ATOM 166 N CYS A 13 3.527 -10.772 0.626 1.00 0.00 N ATOM 167 CA CYS A 13 2.550 -11.844 0.975 1.00 0.00 C ATOM 168 C CYS A 13 3.303 -13.113 1.381 1.00 0.00 C ATOM 169 O CYS A 13 3.211 -13.575 2.500 1.00 0.00 O ATOM 170 CB CYS A 13 1.762 -12.098 -0.310 1.00 0.00 C ATOM 171 SG CYS A 13 0.572 -10.762 -0.579 1.00 0.00 S ATOM 0 H CYS A 13 3.519 -10.477 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 13 1.903 -11.560 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.444 -12.165 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.241 -13.053 -0.244 1.00 0.00 H new ATOM 0 HG CYS A 13 0.196 -10.760 -1.823 1.00 0.00 H new ATOM 176 N ARG A 14 4.052 -13.675 0.465 1.00 0.00 N ATOM 177 CA ARG A 14 4.826 -14.917 0.764 1.00 0.00 C ATOM 178 C ARG A 14 3.926 -15.962 1.432 1.00 0.00 C ATOM 179 O ARG A 14 3.885 -16.081 2.641 1.00 0.00 O ATOM 180 CB ARG A 14 5.938 -14.464 1.709 1.00 0.00 C ATOM 181 CG ARG A 14 6.899 -15.626 1.970 1.00 0.00 C ATOM 182 CD ARG A 14 6.527 -16.317 3.285 1.00 0.00 C ATOM 183 NE ARG A 14 7.820 -16.813 3.834 1.00 0.00 N ATOM 184 CZ ARG A 14 8.503 -16.075 4.665 1.00 0.00 C ATOM 185 NH1 ARG A 14 7.968 -15.702 5.796 1.00 0.00 N ATOM 186 NH2 ARG A 14 9.720 -15.710 4.367 1.00 0.00 N ATOM 0 H ARG A 14 4.161 -13.322 -0.486 1.00 0.00 H new ATOM 0 HA ARG A 14 5.224 -15.387 -0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.478 -13.623 1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.510 -14.115 2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.854 -16.340 1.147 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.924 -15.259 2.018 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.045 -15.623 3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.828 -17.137 3.117 1.00 0.00 H new ATOM 0 HE ARG A 14 8.172 -17.730 3.560 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.017 -15.988 6.029 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.501 -15.125 6.447 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.138 -16.002 3.484 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.253 -15.133 5.018 1.00 0.00 H new ATOM 200 N GLY A 15 3.204 -16.716 0.648 1.00 0.00 N ATOM 201 CA GLY A 15 2.301 -17.753 1.225 1.00 0.00 C ATOM 202 C GLY A 15 1.241 -18.138 0.191 1.00 0.00 C ATOM 203 O GLY A 15 1.119 -19.287 -0.186 1.00 0.00 O ATOM 0 H GLY A 15 3.201 -16.658 -0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.877 -18.632 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.823 -17.373 2.128 1.00 0.00 H new ATOM 207 N CYS A 16 0.475 -17.185 -0.269 1.00 0.00 N ATOM 208 CA CYS A 16 -0.578 -17.488 -1.278 1.00 0.00 C ATOM 209 C CYS A 16 0.051 -18.051 -2.559 1.00 0.00 C ATOM 210 O CYS A 16 -0.587 -18.761 -3.313 1.00 0.00 O ATOM 211 CB CYS A 16 -1.261 -16.144 -1.549 1.00 0.00 C ATOM 212 SG CYS A 16 -0.046 -14.934 -2.138 1.00 0.00 S ATOM 0 H CYS A 16 0.535 -16.206 0.013 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.285 -18.240 -0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.049 -16.271 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.737 -15.779 -0.639 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.662 -13.953 -2.729 1.00 0.00 H new ATOM 217 N ARG A 17 1.298 -17.745 -2.807 1.00 0.00 N ATOM 218 CA ARG A 17 1.981 -18.265 -4.036 1.00 0.00 C ATOM 219 C ARG A 17 1.277 -17.754 -5.296 1.00 0.00 C ATOM 220 O ARG A 17 1.097 -18.482 -6.252 1.00 0.00 O ATOM 221 CB ARG A 17 1.886 -19.795 -3.960 1.00 0.00 C ATOM 222 CG ARG A 17 2.167 -20.269 -2.531 1.00 0.00 C ATOM 223 CD ARG A 17 3.061 -21.511 -2.567 1.00 0.00 C ATOM 224 NE ARG A 17 2.498 -22.419 -1.529 1.00 0.00 N ATOM 225 CZ ARG A 17 3.110 -22.563 -0.386 1.00 0.00 C ATOM 226 NH1 ARG A 17 4.409 -22.686 -0.352 1.00 0.00 N ATOM 227 NH2 ARG A 17 2.424 -22.586 0.724 1.00 0.00 N ATOM 0 H ARG A 17 1.878 -17.155 -2.210 1.00 0.00 H new ATOM 0 HA ARG A 17 3.017 -17.930 -4.085 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.894 -20.121 -4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.601 -20.246 -4.648 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.653 -19.476 -1.963 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.230 -20.498 -2.022 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.047 -21.979 -3.551 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.099 -21.257 -2.349 1.00 0.00 H new ATOM 0 HE ARG A 17 1.633 -22.928 -1.712 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.946 -22.670 -1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.887 -22.799 0.542 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.409 -22.491 0.698 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.903 -22.699 1.617 1.00 0.00 H new ATOM 241 N TYR A 18 0.882 -16.509 -5.308 1.00 0.00 N ATOM 242 CA TYR A 18 0.195 -15.954 -6.512 1.00 0.00 C ATOM 243 C TYR A 18 0.697 -14.535 -6.800 1.00 0.00 C ATOM 244 O TYR A 18 1.815 -14.185 -6.476 1.00 0.00 O ATOM 245 CB TYR A 18 -1.291 -15.936 -6.151 1.00 0.00 C ATOM 246 CG TYR A 18 -1.800 -17.347 -5.988 1.00 0.00 C ATOM 247 CD1 TYR A 18 -1.536 -18.304 -6.973 1.00 0.00 C ATOM 248 CD2 TYR A 18 -2.544 -17.693 -4.856 1.00 0.00 C ATOM 249 CE1 TYR A 18 -2.015 -19.610 -6.826 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.023 -18.998 -4.706 1.00 0.00 C ATOM 251 CZ TYR A 18 -2.760 -19.958 -5.691 1.00 0.00 C ATOM 252 OH TYR A 18 -3.234 -21.246 -5.546 1.00 0.00 O ATOM 0 H TYR A 18 1.005 -15.852 -4.537 1.00 0.00 H new ATOM 0 HA TYR A 18 0.388 -16.546 -7.406 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.443 -15.377 -5.228 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.857 -15.424 -6.930 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.962 -18.035 -7.847 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.749 -16.952 -4.097 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.811 -20.349 -7.586 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.596 -19.266 -3.830 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.729 -21.319 -4.704 1.00 0.00 H new ATOM 262 N LYS A 19 -0.121 -13.718 -7.407 1.00 0.00 N ATOM 263 CA LYS A 19 0.301 -12.323 -7.721 1.00 0.00 C ATOM 264 C LYS A 19 -0.047 -11.401 -6.549 1.00 0.00 C ATOM 265 O LYS A 19 -1.099 -11.516 -5.954 1.00 0.00 O ATOM 266 CB LYS A 19 -0.500 -11.936 -8.968 1.00 0.00 C ATOM 267 CG LYS A 19 -0.352 -13.023 -10.040 1.00 0.00 C ATOM 268 CD LYS A 19 1.081 -13.017 -10.584 1.00 0.00 C ATOM 269 CE LYS A 19 1.794 -14.308 -10.170 1.00 0.00 C ATOM 270 NZ LYS A 19 1.188 -15.371 -11.022 1.00 0.00 N ATOM 0 H LYS A 19 -1.068 -13.958 -7.700 1.00 0.00 H new ATOM 0 HA LYS A 19 1.375 -12.239 -7.889 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.551 -11.807 -8.710 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.147 -10.980 -9.355 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.587 -14.000 -9.617 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.060 -12.848 -10.850 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.068 -12.929 -11.670 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.622 -12.152 -10.201 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.869 -14.235 -10.334 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.646 -14.519 -9.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.860 -16.158 -11.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.315 -15.718 -10.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.966 -14.980 -11.960 1.00 0.00 H new ATOM 284 N CYS A 20 0.828 -10.494 -6.207 1.00 0.00 N ATOM 285 CA CYS A 20 0.541 -9.576 -5.066 1.00 0.00 C ATOM 286 C CYS A 20 0.891 -8.132 -5.434 1.00 0.00 C ATOM 287 O CYS A 20 1.760 -7.881 -6.247 1.00 0.00 O ATOM 288 CB CYS A 20 1.435 -10.074 -3.932 1.00 0.00 C ATOM 289 SG CYS A 20 0.631 -11.461 -3.099 1.00 0.00 S ATOM 0 H CYS A 20 1.727 -10.349 -6.667 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.514 -9.578 -4.791 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.403 -10.384 -4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.623 -9.269 -3.222 1.00 0.00 H new ATOM 0 HG CYS A 20 0.531 -11.205 -1.828 1.00 0.00 H new ATOM 294 N ARG A 21 0.220 -7.182 -4.838 1.00 0.00 N ATOM 295 CA ARG A 21 0.510 -5.752 -5.145 1.00 0.00 C ATOM 296 C ARG A 21 -0.141 -4.859 -4.094 1.00 0.00 C ATOM 297 O ARG A 21 -1.280 -5.057 -3.715 1.00 0.00 O ATOM 298 CB ARG A 21 -0.108 -5.502 -6.521 1.00 0.00 C ATOM 299 CG ARG A 21 0.990 -5.499 -7.590 1.00 0.00 C ATOM 300 CD ARG A 21 0.767 -4.327 -8.551 1.00 0.00 C ATOM 301 NE ARG A 21 2.114 -4.028 -9.110 1.00 0.00 N ATOM 302 CZ ARG A 21 2.402 -2.818 -9.504 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.201 -1.807 -8.705 1.00 0.00 N ATOM 304 NH2 ARG A 21 2.890 -2.618 -10.698 1.00 0.00 N ATOM 0 H ARG A 21 -0.518 -7.336 -4.151 1.00 0.00 H new ATOM 0 HA ARG A 21 1.578 -5.533 -5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.844 -6.274 -6.745 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.635 -4.548 -6.525 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.970 -5.416 -7.119 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.979 -6.440 -8.139 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.062 -4.591 -9.339 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.354 -3.463 -8.031 1.00 0.00 H new ATOM 0 HE ARG A 21 2.811 -4.769 -9.185 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.819 -1.962 -7.772 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.426 -0.861 -9.013 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.046 -3.408 -11.324 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.115 -1.672 -11.005 1.00 0.00 H new ATOM 318 N ALA A 22 0.571 -3.878 -3.622 1.00 0.00 N ATOM 319 CA ALA A 22 -0.002 -2.971 -2.594 1.00 0.00 C ATOM 320 C ALA A 22 -0.521 -1.694 -3.262 1.00 0.00 C ATOM 321 O ALA A 22 0.078 -1.186 -4.192 1.00 0.00 O ATOM 322 CB ALA A 22 1.164 -2.672 -1.651 1.00 0.00 C ATOM 0 H ALA A 22 1.528 -3.665 -3.905 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.846 -3.408 -2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.828 -2.005 -0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.526 -3.603 -1.214 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.970 -2.195 -2.209 1.00 0.00 H new ATOM 328 N GLU A 23 -1.637 -1.177 -2.813 1.00 0.00 N ATOM 329 CA GLU A 23 -2.189 0.057 -3.451 1.00 0.00 C ATOM 330 C GLU A 23 -2.729 1.028 -2.405 1.00 0.00 C ATOM 331 O GLU A 23 -2.504 0.884 -1.218 1.00 0.00 O ATOM 332 CB GLU A 23 -3.341 -0.422 -4.338 1.00 0.00 C ATOM 333 CG GLU A 23 -2.860 -1.533 -5.267 1.00 0.00 C ATOM 334 CD GLU A 23 -1.794 -0.985 -6.218 1.00 0.00 C ATOM 335 OE1 GLU A 23 -1.920 0.159 -6.622 1.00 0.00 O ATOM 336 OE2 GLU A 23 -0.869 -1.718 -6.526 1.00 0.00 O ATOM 0 H GLU A 23 -2.186 -1.552 -2.039 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.416 0.584 -4.010 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.161 -0.785 -3.718 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.729 0.411 -4.925 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.451 -2.357 -4.683 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.699 -1.932 -5.837 1.00 0.00 H new ATOM 343 N GLN A 24 -3.455 2.015 -2.856 1.00 0.00 N ATOM 344 CA GLN A 24 -4.040 3.016 -1.929 1.00 0.00 C ATOM 345 C GLN A 24 -5.556 2.834 -1.855 1.00 0.00 C ATOM 346 O GLN A 24 -6.259 3.007 -2.833 1.00 0.00 O ATOM 347 CB GLN A 24 -3.698 4.375 -2.542 1.00 0.00 C ATOM 348 CG GLN A 24 -3.707 5.445 -1.449 1.00 0.00 C ATOM 349 CD GLN A 24 -3.906 6.823 -2.084 1.00 0.00 C ATOM 350 OE1 GLN A 24 -2.957 7.557 -2.279 1.00 0.00 O ATOM 351 NE2 GLN A 24 -5.108 7.206 -2.418 1.00 0.00 N ATOM 0 H GLN A 24 -3.668 2.169 -3.841 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.652 2.917 -0.915 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.718 4.335 -3.018 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.420 4.627 -3.319 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.505 5.243 -0.735 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.769 5.421 -0.894 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.904 6.589 -2.254 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.252 8.122 -2.843 1.00 0.00 H new ATOM 360 N VAL A 25 -6.065 2.491 -0.707 1.00 0.00 N ATOM 361 CA VAL A 25 -7.538 2.299 -0.571 1.00 0.00 C ATOM 362 C VAL A 25 -8.072 3.157 0.587 1.00 0.00 C ATOM 363 O VAL A 25 -7.563 3.091 1.688 1.00 0.00 O ATOM 364 CB VAL A 25 -7.725 0.801 -0.289 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.739 0.344 0.790 1.00 0.00 C ATOM 366 CG2 VAL A 25 -9.156 0.538 0.188 1.00 0.00 C ATOM 0 H VAL A 25 -5.526 2.335 0.145 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.085 2.603 -1.463 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.539 0.244 -1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.879 -0.720 0.984 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.719 0.520 0.449 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.917 0.906 1.707 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.284 -0.526 0.387 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.345 1.103 1.101 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.860 0.850 -0.584 1.00 0.00 H new ATOM 376 N PRO A 26 -9.084 3.942 0.297 1.00 0.00 N ATOM 377 CA PRO A 26 -9.679 4.820 1.335 1.00 0.00 C ATOM 378 C PRO A 26 -10.492 3.997 2.336 1.00 0.00 C ATOM 379 O PRO A 26 -11.556 3.498 2.026 1.00 0.00 O ATOM 380 CB PRO A 26 -10.584 5.757 0.539 1.00 0.00 C ATOM 381 CG PRO A 26 -10.920 5.004 -0.708 1.00 0.00 C ATOM 382 CD PRO A 26 -9.760 4.087 -0.999 1.00 0.00 C ATOM 0 HA PRO A 26 -8.931 5.354 1.921 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.483 6.010 1.102 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.077 6.694 0.310 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.839 4.433 -0.577 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.087 5.690 -1.539 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -10.099 3.124 -1.382 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.095 4.512 -1.750 1.00 0.00 H new ATOM 390 N VAL A 27 -9.997 3.856 3.534 1.00 0.00 N ATOM 391 CA VAL A 27 -10.734 3.071 4.565 1.00 0.00 C ATOM 392 C VAL A 27 -11.735 3.973 5.292 1.00 0.00 C ATOM 393 O VAL A 27 -12.786 3.537 5.721 1.00 0.00 O ATOM 394 CB VAL A 27 -9.652 2.570 5.524 1.00 0.00 C ATOM 395 CG1 VAL A 27 -9.059 3.743 6.312 1.00 0.00 C ATOM 396 CG2 VAL A 27 -10.264 1.563 6.498 1.00 0.00 C ATOM 0 H VAL A 27 -9.110 4.252 3.845 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.306 2.248 4.137 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.860 2.093 4.947 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.290 3.374 6.991 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.618 4.460 5.620 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.847 4.231 6.886 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.495 1.205 7.182 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.060 2.044 7.067 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.674 0.721 5.941 1.00 0.00 H new ATOM 406 N GLU A 28 -11.409 5.228 5.429 1.00 0.00 N ATOM 407 CA GLU A 28 -12.325 6.173 6.124 1.00 0.00 C ATOM 408 C GLU A 28 -11.865 7.616 5.891 1.00 0.00 C ATOM 409 O GLU A 28 -10.788 7.856 5.383 1.00 0.00 O ATOM 410 CB GLU A 28 -12.223 5.805 7.606 1.00 0.00 C ATOM 411 CG GLU A 28 -13.191 6.667 8.418 1.00 0.00 C ATOM 412 CD GLU A 28 -13.257 6.146 9.855 1.00 0.00 C ATOM 413 OE1 GLU A 28 -13.367 4.943 10.024 1.00 0.00 O ATOM 414 OE2 GLU A 28 -13.195 6.959 10.763 1.00 0.00 O ATOM 0 H GLU A 28 -10.542 5.642 5.087 1.00 0.00 H new ATOM 0 HA GLU A 28 -13.350 6.104 5.759 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -12.456 4.749 7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.203 5.956 7.959 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.862 7.706 8.412 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -14.182 6.644 7.966 1.00 0.00 H new ATOM 421 N GLY A 29 -12.672 8.576 6.257 1.00 0.00 N ATOM 422 CA GLY A 29 -12.277 9.999 6.056 1.00 0.00 C ATOM 423 C GLY A 29 -13.105 10.607 4.922 1.00 0.00 C ATOM 424 O GLY A 29 -13.228 10.036 3.856 1.00 0.00 O ATOM 0 H GLY A 29 -13.587 8.436 6.686 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.432 10.563 6.976 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.215 10.062 5.818 1.00 0.00 H new ATOM 428 N ASN A 30 -13.672 11.763 5.144 1.00 0.00 N ATOM 429 CA ASN A 30 -14.490 12.415 4.086 1.00 0.00 C ATOM 430 C ASN A 30 -14.727 13.891 4.439 1.00 0.00 C ATOM 431 O ASN A 30 -13.861 14.722 4.252 1.00 0.00 O ATOM 432 CB ASN A 30 -15.808 11.619 4.021 1.00 0.00 C ATOM 433 CG ASN A 30 -16.252 11.177 5.424 1.00 0.00 C ATOM 434 OD1 ASN A 30 -15.559 10.436 6.091 1.00 0.00 O ATOM 435 ND2 ASN A 30 -17.394 11.597 5.896 1.00 0.00 N ATOM 0 H ASN A 30 -13.602 12.284 6.018 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.994 12.408 3.116 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -16.586 12.232 3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -15.678 10.744 3.384 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -17.702 11.303 6.823 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -17.978 12.220 5.338 1.00 0.00 H new ATOM 442 N ASP A 31 -15.882 14.230 4.944 1.00 0.00 N ATOM 443 CA ASP A 31 -16.148 15.651 5.303 1.00 0.00 C ATOM 444 C ASP A 31 -15.331 16.048 6.541 1.00 0.00 C ATOM 445 O ASP A 31 -14.591 17.012 6.506 1.00 0.00 O ATOM 446 CB ASP A 31 -17.650 15.725 5.593 1.00 0.00 C ATOM 447 CG ASP A 31 -18.325 16.650 4.578 1.00 0.00 C ATOM 448 OD1 ASP A 31 -18.027 16.524 3.402 1.00 0.00 O ATOM 449 OD2 ASP A 31 -19.128 17.469 4.995 1.00 0.00 O ATOM 0 H ASP A 31 -16.652 13.585 5.123 1.00 0.00 H new ATOM 0 HA ASP A 31 -15.862 16.336 4.505 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -18.090 14.729 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -17.817 16.095 6.605 1.00 0.00 H new ATOM 454 N PRO A 32 -15.491 15.293 7.603 1.00 0.00 N ATOM 455 CA PRO A 32 -14.751 15.586 8.854 1.00 0.00 C ATOM 456 C PRO A 32 -13.287 15.148 8.732 1.00 0.00 C ATOM 457 O PRO A 32 -12.991 13.976 8.621 1.00 0.00 O ATOM 458 CB PRO A 32 -15.477 14.750 9.903 1.00 0.00 C ATOM 459 CG PRO A 32 -16.112 13.628 9.144 1.00 0.00 C ATOM 460 CD PRO A 32 -16.360 14.116 7.739 1.00 0.00 C ATOM 0 HA PRO A 32 -14.730 16.648 9.097 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -14.783 14.373 10.655 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -16.226 15.342 10.429 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -15.462 12.753 9.137 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -17.047 13.326 9.616 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -16.112 13.351 7.003 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -17.408 14.376 7.588 1.00 0.00 H new ATOM 468 N ILE A 33 -12.374 16.090 8.769 1.00 0.00 N ATOM 469 CA ILE A 33 -10.914 15.774 8.671 1.00 0.00 C ATOM 470 C ILE A 33 -10.648 14.549 7.778 1.00 0.00 C ATOM 471 O ILE A 33 -10.592 13.426 8.240 1.00 0.00 O ATOM 472 CB ILE A 33 -10.466 15.526 10.117 1.00 0.00 C ATOM 473 CG1 ILE A 33 -8.990 15.133 10.121 1.00 0.00 C ATOM 474 CG2 ILE A 33 -11.299 14.411 10.760 1.00 0.00 C ATOM 475 CD1 ILE A 33 -8.497 14.989 11.562 1.00 0.00 C ATOM 0 H ILE A 33 -12.584 17.083 8.865 1.00 0.00 H new ATOM 0 HA ILE A 33 -10.358 16.587 8.205 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.611 16.439 10.695 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.853 14.194 9.584 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.402 15.888 9.599 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -10.964 14.252 11.785 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.351 14.698 10.762 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -11.175 13.490 10.191 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.444 14.709 11.560 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -8.619 15.938 12.085 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -9.077 14.218 12.070 1.00 0.00 H new ATOM 487 N ASN A 34 -10.472 14.763 6.500 1.00 0.00 N ATOM 488 CA ASN A 34 -10.200 13.618 5.578 1.00 0.00 C ATOM 489 C ASN A 34 -8.697 13.316 5.542 1.00 0.00 C ATOM 490 O ASN A 34 -7.935 13.989 4.877 1.00 0.00 O ATOM 491 CB ASN A 34 -10.691 14.078 4.203 1.00 0.00 C ATOM 492 CG ASN A 34 -9.972 15.366 3.793 1.00 0.00 C ATOM 493 OD1 ASN A 34 -10.294 16.435 4.275 1.00 0.00 O ATOM 494 ND2 ASN A 34 -9.006 15.311 2.917 1.00 0.00 N ATOM 0 H ASN A 34 -10.505 15.680 6.054 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.701 12.705 5.898 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.508 13.299 3.463 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -11.768 14.246 4.230 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -8.522 16.164 2.637 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.735 14.415 2.512 1.00 0.00 H new ATOM 501 N SER A 35 -8.265 12.309 6.254 1.00 0.00 N ATOM 502 CA SER A 35 -6.812 11.970 6.258 1.00 0.00 C ATOM 503 C SER A 35 -6.609 10.476 6.529 1.00 0.00 C ATOM 504 O SER A 35 -5.551 10.054 6.955 1.00 0.00 O ATOM 505 CB SER A 35 -6.204 12.804 7.387 1.00 0.00 C ATOM 506 OG SER A 35 -7.221 13.565 8.028 1.00 0.00 O ATOM 0 H SER A 35 -8.853 11.708 6.831 1.00 0.00 H new ATOM 0 HA SER A 35 -6.344 12.184 5.297 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.715 12.151 8.110 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.437 13.468 6.988 1.00 0.00 H new ATOM 0 HG SER A 35 -6.826 14.096 8.751 1.00 0.00 H new ATOM 512 N ALA A 36 -7.609 9.671 6.286 1.00 0.00 N ATOM 513 CA ALA A 36 -7.468 8.212 6.531 1.00 0.00 C ATOM 514 C ALA A 36 -7.274 7.468 5.207 1.00 0.00 C ATOM 515 O ALA A 36 -8.193 6.877 4.674 1.00 0.00 O ATOM 516 CB ALA A 36 -8.774 7.789 7.200 1.00 0.00 C ATOM 0 H ALA A 36 -8.518 9.965 5.928 1.00 0.00 H new ATOM 0 HA ALA A 36 -6.603 7.982 7.153 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -8.745 6.720 7.412 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -8.901 8.341 8.132 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.610 8.004 6.534 1.00 0.00 H new ATOM 522 N TYR A 37 -6.083 7.494 4.677 1.00 0.00 N ATOM 523 CA TYR A 37 -5.816 6.789 3.387 1.00 0.00 C ATOM 524 C TYR A 37 -4.436 6.130 3.432 1.00 0.00 C ATOM 525 O TYR A 37 -3.435 6.745 3.121 1.00 0.00 O ATOM 526 CB TYR A 37 -5.854 7.881 2.315 1.00 0.00 C ATOM 527 CG TYR A 37 -7.144 8.660 2.422 1.00 0.00 C ATOM 528 CD1 TYR A 37 -7.217 9.776 3.265 1.00 0.00 C ATOM 529 CD2 TYR A 37 -8.265 8.268 1.681 1.00 0.00 C ATOM 530 CE1 TYR A 37 -8.412 10.499 3.367 1.00 0.00 C ATOM 531 CE2 TYR A 37 -9.459 8.991 1.783 1.00 0.00 C ATOM 532 CZ TYR A 37 -9.533 10.107 2.626 1.00 0.00 C ATOM 533 OH TYR A 37 -10.710 10.819 2.727 1.00 0.00 O ATOM 0 H TYR A 37 -5.279 7.974 5.081 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.544 6.003 3.186 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.003 8.551 2.436 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.770 7.434 1.325 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.352 10.079 3.836 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.209 7.408 1.031 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -8.469 11.359 4.018 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.324 8.688 1.211 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.427 10.225 3.032 1.00 0.00 H new ATOM 543 N HIS A 38 -4.373 4.888 3.831 1.00 0.00 N ATOM 544 CA HIS A 38 -3.059 4.194 3.913 1.00 0.00 C ATOM 545 C HIS A 38 -2.849 3.261 2.723 1.00 0.00 C ATOM 546 O HIS A 38 -3.611 3.250 1.776 1.00 0.00 O ATOM 547 CB HIS A 38 -3.113 3.378 5.206 1.00 0.00 C ATOM 548 CG HIS A 38 -4.380 2.567 5.261 1.00 0.00 C ATOM 549 ND1 HIS A 38 -4.650 1.553 4.356 1.00 0.00 N ATOM 550 CD2 HIS A 38 -5.461 2.611 6.107 1.00 0.00 C ATOM 551 CE1 HIS A 38 -5.849 1.032 4.674 1.00 0.00 C ATOM 552 NE2 HIS A 38 -6.387 1.641 5.734 1.00 0.00 N ATOM 0 H HIS A 38 -5.178 4.324 4.104 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.236 4.909 3.902 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.248 2.717 5.263 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.063 4.045 6.067 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.575 3.294 6.936 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.319 0.221 4.138 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.284 1.439 6.175 1.00 0.00 H new ATOM 560 N TYR A 39 -1.813 2.472 2.782 1.00 0.00 N ATOM 561 CA TYR A 39 -1.522 1.516 1.678 1.00 0.00 C ATOM 562 C TYR A 39 -1.540 0.088 2.226 1.00 0.00 C ATOM 563 O TYR A 39 -1.122 -0.162 3.339 1.00 0.00 O ATOM 564 CB TYR A 39 -0.119 1.886 1.186 1.00 0.00 C ATOM 565 CG TYR A 39 -0.205 2.471 -0.204 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.586 3.806 -0.378 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.095 1.677 -1.318 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.671 4.347 -1.665 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.011 2.219 -2.606 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.372 3.554 -2.779 1.00 0.00 C ATOM 571 OH TYR A 39 -0.459 4.088 -4.048 1.00 0.00 O ATOM 0 H TYR A 39 -1.149 2.449 3.556 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.255 1.568 0.873 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.337 2.605 1.866 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.520 1.003 1.180 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.814 4.419 0.481 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.391 0.647 -1.183 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.967 5.377 -1.799 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.242 1.607 -3.466 1.00 0.00 H new ATOM 0 HH TYR A 39 0.253 4.749 -4.174 1.00 0.00 H new ATOM 581 N ARG A 40 -2.026 -0.849 1.461 1.00 0.00 N ATOM 582 CA ARG A 40 -2.073 -2.259 1.950 1.00 0.00 C ATOM 583 C ARG A 40 -1.605 -3.214 0.855 1.00 0.00 C ATOM 584 O ARG A 40 -1.799 -2.969 -0.318 1.00 0.00 O ATOM 585 CB ARG A 40 -3.541 -2.518 2.298 1.00 0.00 C ATOM 586 CG ARG A 40 -4.441 -2.003 1.172 1.00 0.00 C ATOM 587 CD ARG A 40 -5.629 -2.950 0.988 1.00 0.00 C ATOM 588 NE ARG A 40 -6.240 -2.552 -0.310 1.00 0.00 N ATOM 589 CZ ARG A 40 -6.874 -3.437 -1.031 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.723 -4.252 -0.467 1.00 0.00 N ATOM 591 NH2 ARG A 40 -6.658 -3.506 -2.316 1.00 0.00 N ATOM 0 H ARG A 40 -2.392 -0.702 0.520 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.421 -2.416 2.809 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.706 -3.585 2.448 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.795 -2.022 3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.796 -1.000 1.407 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.874 -1.931 0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.305 -3.991 0.969 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.342 -2.853 1.807 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.163 -1.589 -0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.892 -4.198 0.538 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.218 -4.943 -1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.994 -2.869 -2.757 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.153 -4.197 -2.880 1.00 0.00 H new ATOM 605 N CYS A 41 -0.992 -4.305 1.231 1.00 0.00 N ATOM 606 CA CYS A 41 -0.508 -5.284 0.219 1.00 0.00 C ATOM 607 C CYS A 41 -1.537 -6.409 0.069 1.00 0.00 C ATOM 608 O CYS A 41 -1.926 -7.032 1.038 1.00 0.00 O ATOM 609 CB CYS A 41 0.827 -5.841 0.754 1.00 0.00 C ATOM 610 SG CYS A 41 1.513 -4.796 2.072 1.00 0.00 S ATOM 0 H CYS A 41 -0.806 -4.560 2.201 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.370 -4.823 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.673 -6.851 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.545 -5.913 -0.063 1.00 0.00 H new ATOM 0 HG CYS A 41 2.522 -4.120 1.609 1.00 0.00 H new ATOM 615 N VAL A 42 -2.000 -6.660 -1.129 1.00 0.00 N ATOM 616 CA VAL A 42 -3.019 -7.724 -1.323 1.00 0.00 C ATOM 617 C VAL A 42 -2.545 -8.763 -2.344 1.00 0.00 C ATOM 618 O VAL A 42 -1.729 -8.483 -3.200 1.00 0.00 O ATOM 619 CB VAL A 42 -4.244 -6.986 -1.852 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.843 -6.123 -0.741 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.850 -6.093 -3.033 1.00 0.00 C ATOM 0 H VAL A 42 -1.714 -6.172 -1.978 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.219 -8.269 -0.401 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.981 -7.717 -2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.718 -5.596 -1.121 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.136 -6.758 0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.102 -5.398 -0.404 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.732 -5.570 -3.404 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.107 -5.365 -2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.431 -6.707 -3.830 1.00 0.00 H new ATOM 631 N CYS A 43 -3.064 -9.961 -2.258 1.00 0.00 N ATOM 632 CA CYS A 43 -2.665 -11.024 -3.214 1.00 0.00 C ATOM 633 C CYS A 43 -3.815 -11.324 -4.182 1.00 0.00 C ATOM 634 O CYS A 43 -4.908 -11.666 -3.774 1.00 0.00 O ATOM 635 CB CYS A 43 -2.356 -12.246 -2.344 1.00 0.00 C ATOM 636 SG CYS A 43 -1.878 -13.636 -3.398 1.00 0.00 S ATOM 0 H CYS A 43 -3.751 -10.245 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.809 -10.733 -3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.553 -12.014 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.230 -12.512 -1.749 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.964 -14.340 -2.799 1.00 0.00 H new ATOM 641 N HIS A 44 -3.573 -11.203 -5.460 1.00 0.00 N ATOM 642 CA HIS A 44 -4.646 -11.484 -6.458 1.00 0.00 C ATOM 643 C HIS A 44 -4.233 -12.653 -7.356 1.00 0.00 C ATOM 644 O HIS A 44 -3.126 -13.150 -7.277 1.00 0.00 O ATOM 645 CB HIS A 44 -4.784 -10.203 -7.281 1.00 0.00 C ATOM 646 CG HIS A 44 -5.080 -9.043 -6.368 1.00 0.00 C ATOM 647 ND1 HIS A 44 -4.802 -7.733 -6.724 1.00 0.00 N ATOM 648 CD2 HIS A 44 -5.629 -8.981 -5.111 1.00 0.00 C ATOM 649 CE1 HIS A 44 -5.182 -6.945 -5.701 1.00 0.00 C ATOM 650 NE2 HIS A 44 -5.693 -7.656 -4.692 1.00 0.00 N ATOM 0 H HIS A 44 -2.677 -10.921 -5.857 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.587 -11.759 -5.981 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.865 -10.016 -7.837 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.583 -10.314 -8.014 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.385 -7.422 -7.602 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.961 -9.832 -4.535 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.086 -5.869 -5.696 1.00 0.00 H new ATOM 658 N ARG A 45 -5.117 -13.092 -8.210 1.00 0.00 N ATOM 659 CA ARG A 45 -4.789 -14.222 -9.114 1.00 0.00 C ATOM 660 C ARG A 45 -5.538 -14.069 -10.441 1.00 0.00 C ATOM 661 O ARG A 45 -6.699 -13.695 -10.405 1.00 0.00 O ATOM 662 CB ARG A 45 -5.256 -15.471 -8.364 1.00 0.00 C ATOM 663 CG ARG A 45 -5.050 -16.704 -9.244 1.00 0.00 C ATOM 664 CD ARG A 45 -5.237 -17.969 -8.404 1.00 0.00 C ATOM 665 NE ARG A 45 -4.443 -19.016 -9.104 1.00 0.00 N ATOM 666 CZ ARG A 45 -4.975 -19.689 -10.087 1.00 0.00 C ATOM 667 NH1 ARG A 45 -5.805 -20.666 -9.836 1.00 0.00 N ATOM 668 NH2 ARG A 45 -4.679 -19.386 -11.320 1.00 0.00 N ATOM 669 OXT ARG A 45 -4.939 -14.329 -11.472 1.00 0.00 O ATOM 0 H ARG A 45 -6.057 -12.712 -8.318 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.728 -14.269 -9.358 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.699 -15.579 -7.433 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.308 -15.375 -8.096 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.760 -16.696 -10.071 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.051 -16.689 -9.681 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.883 -17.821 -7.384 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.289 -18.248 -8.339 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.484 -19.207 -8.815 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.037 -20.903 -8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.221 -21.192 -10.605 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.031 -18.623 -11.516 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.095 -19.912 -12.088 1.00 0.00 H new TER 683 ARG A 45