USER MOD reduce.3.24.130724 H: found=0, std=0, add=571, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 569 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 67 CYS SG : rot -116:sc= -3.88! USER MOD Set 1.2: A 72 MET CE :methyl -127:sc= -1.71 (180deg=-1.72) USER MOD Set 2.1: A 36 GLN : amide:sc= -1.35! C(o=-2.7!,f=-13!) USER MOD Set 2.2: A 38 HIS : no HD1:sc= -1.32! C(o=-2.7!,f=-17!) USER MOD Set 3.1: A 34 SER OG : rot -93:sc= 0.783 USER MOD Set 3.2: A 41 TYR OH : rot 30:sc= 0.149 USER MOD Set 4.1: A 15 SER OG : rot 180:sc= -0.0409 USER MOD Set 4.2: A 18 HIS : no HE2:sc= -7.86! C(o=-7.9!,f=-14!) USER MOD Set 4.3: A 23 SER OG : rot -73:sc= -0.0194 USER MOD Single : A 1 MET CE :methyl 161:sc= -0.07 (180deg=-0.549) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.09 (180deg=0.469) USER MOD Single : A 2 LYS NZ :NH3+ 162:sc= -0.0156 (180deg=-0.211) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 118:sc= -0.0846 USER MOD Single : A 11 ASN : amide:sc= -4.6! C(o=-4.6!,f=-1.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -128:sc= 1.14 USER MOD Single : A 19 TYR OH : rot -110:sc= 0.253 USER MOD Single : A 28 LYS NZ :NH3+ 138:sc= 0.67 (180deg=-0.00877) USER MOD Single : A 32 LYS NZ :NH3+ 145:sc= -4.46! (180deg=-6.39!) USER MOD Single : A 39 ASN : amide:sc= -6.23! C(o=-6.2!,f=-2.8!) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.8! C(o=-1.8!,f=-5.8!) USER MOD Single : A 48 GLN : amide:sc= -0.0522 X(o=-0.052,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 175:sc= -0.904 (180deg=-0.93) USER MOD Single : A 54 ASN : amide:sc= -3.27! K(o=-3.3!,f=-1.2) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.481 USER MOD Single : A 60 GLN : amide:sc= -0.96 X(o=-0.96,f=-0.47) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot -51:sc= -2.31! USER MOD Single : A 73 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -158:sc= -0.0452 (180deg=-0.381) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.999 -19.182 -11.581 1.00 0.00 N ATOM 2 CA MET A 1 -14.971 -20.512 -12.233 1.00 0.00 C ATOM 3 C MET A 1 -14.571 -20.369 -13.696 1.00 0.00 C ATOM 4 O MET A 1 -14.810 -21.251 -14.497 1.00 0.00 O ATOM 5 CB MET A 1 -16.366 -21.155 -12.169 1.00 0.00 C ATOM 6 CG MET A 1 -16.716 -21.452 -10.709 1.00 0.00 C ATOM 7 SD MET A 1 -17.066 -20.038 -9.633 1.00 0.00 S ATOM 8 CE MET A 1 -18.582 -19.494 -10.459 1.00 0.00 C ATOM 0 H1 MET A 1 -15.508 -19.249 -10.676 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.025 -18.860 -11.407 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.483 -18.502 -12.201 1.00 0.00 H new ATOM 0 HA MET A 1 -14.247 -21.137 -11.711 1.00 0.00 H new ATOM 0 HB2 MET A 1 -17.108 -20.486 -12.605 1.00 0.00 H new ATOM 0 HB3 MET A 1 -16.383 -22.075 -12.754 1.00 0.00 H new ATOM 0 HG2 MET A 1 -17.587 -22.108 -10.698 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.890 -22.012 -10.271 1.00 0.00 H new ATOM 0 HE1 MET A 1 -19.153 -18.854 -9.786 1.00 0.00 H new ATOM 0 HE2 MET A 1 -18.326 -18.936 -11.360 1.00 0.00 H new ATOM 0 HE3 MET A 1 -19.181 -20.364 -10.729 1.00 0.00 H new ATOM 20 N LYS A 2 -13.968 -19.257 -14.021 1.00 0.00 N ATOM 21 CA LYS A 2 -13.546 -19.039 -15.427 1.00 0.00 C ATOM 22 C LYS A 2 -12.684 -17.783 -15.543 1.00 0.00 C ATOM 23 O LYS A 2 -13.059 -16.727 -15.074 1.00 0.00 O ATOM 24 CB LYS A 2 -14.812 -18.865 -16.290 1.00 0.00 C ATOM 25 CG LYS A 2 -14.458 -19.111 -17.757 1.00 0.00 C ATOM 26 CD LYS A 2 -15.737 -19.052 -18.600 1.00 0.00 C ATOM 27 CE LYS A 2 -15.456 -19.642 -19.985 1.00 0.00 C ATOM 28 NZ LYS A 2 -15.361 -21.127 -19.909 1.00 0.00 N ATOM 0 H LYS A 2 -13.752 -18.497 -13.376 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.959 -19.893 -15.765 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.585 -19.563 -15.968 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.217 -17.861 -16.165 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.746 -18.362 -18.102 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.978 -20.083 -17.870 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.536 -19.609 -18.110 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.078 -18.021 -18.693 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.249 -19.357 -20.676 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.527 -19.232 -20.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.476 -21.531 -20.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.431 -21.396 -19.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.109 -21.491 -19.285 1.00 0.00 H new ATOM 42 N GLU A 3 -11.544 -17.919 -16.170 1.00 0.00 N ATOM 43 CA GLU A 3 -10.653 -16.741 -16.322 1.00 0.00 C ATOM 44 C GLU A 3 -10.417 -16.072 -14.973 1.00 0.00 C ATOM 45 O GLU A 3 -11.243 -15.315 -14.501 1.00 0.00 O ATOM 46 CB GLU A 3 -11.336 -15.736 -17.267 1.00 0.00 C ATOM 47 CG GLU A 3 -10.303 -14.708 -17.740 1.00 0.00 C ATOM 48 CD GLU A 3 -9.308 -15.385 -18.688 1.00 0.00 C ATOM 49 OE1 GLU A 3 -9.612 -16.496 -19.091 1.00 0.00 O ATOM 50 OE2 GLU A 3 -8.301 -14.751 -18.956 1.00 0.00 O ATOM 0 H GLU A 3 -11.198 -18.787 -16.578 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.693 -17.063 -16.725 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -11.766 -16.257 -18.122 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.157 -15.235 -16.753 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.802 -13.882 -18.248 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.777 -14.285 -16.884 1.00 0.00 H new ATOM 57 N THR A 4 -9.289 -16.361 -14.373 1.00 0.00 N ATOM 58 CA THR A 4 -8.983 -15.749 -13.048 1.00 0.00 C ATOM 59 C THR A 4 -8.324 -14.386 -13.196 1.00 0.00 C ATOM 60 O THR A 4 -7.353 -14.230 -13.907 1.00 0.00 O ATOM 61 CB THR A 4 -8.012 -16.671 -12.296 1.00 0.00 C ATOM 62 OG1 THR A 4 -8.646 -17.933 -12.260 1.00 0.00 O ATOM 63 CG2 THR A 4 -7.893 -16.255 -10.817 1.00 0.00 C ATOM 0 H THR A 4 -8.574 -16.989 -14.741 1.00 0.00 H new ATOM 0 HA THR A 4 -9.921 -15.624 -12.507 1.00 0.00 H new ATOM 0 HB THR A 4 -7.035 -16.649 -12.778 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.072 -18.574 -11.791 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.200 -16.923 -10.306 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.523 -15.232 -10.756 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.872 -16.316 -10.342 1.00 0.00 H new ATOM 71 N ARG A 5 -8.884 -13.416 -12.523 1.00 0.00 N ATOM 72 CA ARG A 5 -8.330 -12.029 -12.580 1.00 0.00 C ATOM 73 C ARG A 5 -7.526 -11.802 -11.316 1.00 0.00 C ATOM 74 O ARG A 5 -7.542 -12.633 -10.428 1.00 0.00 O ATOM 75 CB ARG A 5 -9.513 -11.037 -12.701 1.00 0.00 C ATOM 76 CG ARG A 5 -10.666 -11.757 -13.483 1.00 0.00 C ATOM 77 CD ARG A 5 -11.604 -10.745 -14.166 1.00 0.00 C ATOM 78 NE ARG A 5 -12.146 -11.365 -15.411 1.00 0.00 N ATOM 79 CZ ARG A 5 -13.219 -10.864 -15.962 1.00 0.00 C ATOM 80 NH1 ARG A 5 -14.332 -10.856 -15.281 1.00 0.00 N ATOM 81 NH2 ARG A 5 -13.141 -10.388 -17.175 1.00 0.00 N ATOM 0 H ARG A 5 -9.708 -13.525 -11.931 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.676 -11.880 -13.440 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.856 -10.729 -11.713 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.202 -10.134 -13.226 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.238 -12.422 -14.234 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.239 -12.379 -12.796 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.418 -10.470 -13.495 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.064 -9.829 -14.404 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.683 -12.173 -15.828 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.354 -11.237 -14.335 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.180 -10.469 -15.695 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.253 -10.411 -17.676 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.968 -9.993 -17.622 1.00 0.00 H new ATOM 95 N TYR A 6 -6.833 -10.706 -11.225 1.00 0.00 N ATOM 96 CA TYR A 6 -6.020 -10.473 -9.977 1.00 0.00 C ATOM 97 C TYR A 6 -5.861 -8.985 -9.658 1.00 0.00 C ATOM 98 O TYR A 6 -6.363 -8.142 -10.376 1.00 0.00 O ATOM 99 CB TYR A 6 -4.613 -11.088 -10.238 1.00 0.00 C ATOM 100 CG TYR A 6 -4.752 -12.322 -11.145 1.00 0.00 C ATOM 101 CD1 TYR A 6 -4.971 -13.575 -10.605 1.00 0.00 C ATOM 102 CD2 TYR A 6 -4.669 -12.195 -12.516 1.00 0.00 C ATOM 103 CE1 TYR A 6 -5.102 -14.677 -11.423 1.00 0.00 C ATOM 104 CE2 TYR A 6 -4.799 -13.298 -13.333 1.00 0.00 C ATOM 105 CZ TYR A 6 -5.015 -14.547 -12.793 1.00 0.00 C ATOM 106 OH TYR A 6 -5.136 -15.650 -13.612 1.00 0.00 O ATOM 0 H TYR A 6 -6.785 -9.973 -11.932 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.526 -10.930 -9.127 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.963 -10.350 -10.708 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.146 -11.368 -9.294 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.040 -13.692 -9.534 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.501 -11.222 -12.954 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.274 -15.650 -10.987 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.731 -13.182 -14.405 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.916 -15.541 -14.195 1.00 0.00 H new ATOM 116 N CYS A 7 -5.151 -8.676 -8.565 1.00 0.00 N ATOM 117 CA CYS A 7 -4.962 -7.242 -8.210 1.00 0.00 C ATOM 118 C CYS A 7 -4.509 -6.527 -9.435 1.00 0.00 C ATOM 119 O CYS A 7 -3.503 -6.873 -10.020 1.00 0.00 O ATOM 120 CB CYS A 7 -3.889 -7.105 -7.103 1.00 0.00 C ATOM 121 SG CYS A 7 -3.146 -5.499 -6.838 1.00 0.00 S ATOM 0 H CYS A 7 -4.715 -9.349 -7.935 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.896 -6.819 -7.839 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.339 -7.423 -6.162 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.088 -7.809 -7.327 1.00 0.00 H new ATOM 126 N ALA A 8 -5.248 -5.556 -9.815 1.00 0.00 N ATOM 127 CA ALA A 8 -4.877 -4.808 -11.015 1.00 0.00 C ATOM 128 C ALA A 8 -3.370 -4.524 -11.105 1.00 0.00 C ATOM 129 O ALA A 8 -2.851 -4.447 -12.195 1.00 0.00 O ATOM 130 CB ALA A 8 -5.638 -3.472 -11.019 1.00 0.00 C ATOM 0 H ALA A 8 -6.098 -5.244 -9.346 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.140 -5.422 -11.876 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.370 -2.903 -11.910 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.711 -3.664 -11.020 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.373 -2.900 -10.130 1.00 0.00 H new ATOM 136 N VAL A 9 -2.664 -4.439 -9.973 1.00 0.00 N ATOM 137 CA VAL A 9 -1.187 -4.149 -10.104 1.00 0.00 C ATOM 138 C VAL A 9 -0.323 -4.395 -8.844 1.00 0.00 C ATOM 139 O VAL A 9 0.834 -4.742 -8.970 1.00 0.00 O ATOM 140 CB VAL A 9 -1.093 -2.597 -10.365 1.00 0.00 C ATOM 141 CG1 VAL A 9 0.341 -2.061 -10.047 1.00 0.00 C ATOM 142 CG2 VAL A 9 -1.456 -2.261 -11.838 1.00 0.00 C ATOM 0 H VAL A 9 -3.025 -4.551 -9.026 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.808 -4.816 -10.878 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.808 -2.110 -9.702 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.378 -0.988 -10.235 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.578 -2.254 -9.001 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.068 -2.567 -10.683 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.384 -1.185 -11.994 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.765 -2.772 -12.509 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.474 -2.591 -12.046 1.00 0.00 H new ATOM 152 N CYS A 10 -0.880 -4.223 -7.675 1.00 0.00 N ATOM 153 CA CYS A 10 -0.029 -4.436 -6.409 1.00 0.00 C ATOM 154 C CYS A 10 -0.124 -5.800 -5.640 1.00 0.00 C ATOM 155 O CYS A 10 0.316 -5.853 -4.510 1.00 0.00 O ATOM 156 CB CYS A 10 -0.337 -3.234 -5.419 1.00 0.00 C ATOM 157 SG CYS A 10 -2.017 -2.521 -5.400 1.00 0.00 S ATOM 0 H CYS A 10 -1.851 -3.954 -7.517 1.00 0.00 H new ATOM 0 HA CYS A 10 0.996 -4.469 -6.780 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.110 -3.572 -4.408 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.361 -2.429 -5.650 1.00 0.00 H new ATOM 162 N ASN A 11 -0.666 -6.873 -6.198 1.00 0.00 N ATOM 163 CA ASN A 11 -0.688 -8.119 -5.363 1.00 0.00 C ATOM 164 C ASN A 11 -0.999 -9.371 -6.169 1.00 0.00 C ATOM 165 O ASN A 11 -0.132 -9.926 -6.814 1.00 0.00 O ATOM 166 CB ASN A 11 -1.724 -7.959 -4.239 1.00 0.00 C ATOM 167 CG ASN A 11 -1.911 -9.293 -3.498 1.00 0.00 C ATOM 168 OD1 ASN A 11 -1.095 -9.687 -2.689 1.00 0.00 O ATOM 169 ND2 ASN A 11 -2.971 -10.012 -3.748 1.00 0.00 N ATOM 0 H ASN A 11 -1.068 -6.936 -7.133 1.00 0.00 H new ATOM 0 HA ASN A 11 0.313 -8.248 -4.951 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.398 -7.189 -3.540 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.676 -7.629 -4.655 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.111 -10.900 -3.265 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.660 -9.686 -4.426 1.00 0.00 H new ATOM 176 N ASP A 12 -2.232 -9.779 -6.133 1.00 0.00 N ATOM 177 CA ASP A 12 -2.624 -10.999 -6.884 1.00 0.00 C ATOM 178 C ASP A 12 -4.123 -11.236 -6.780 1.00 0.00 C ATOM 179 O ASP A 12 -4.881 -10.306 -6.615 1.00 0.00 O ATOM 180 CB ASP A 12 -1.890 -12.222 -6.269 1.00 0.00 C ATOM 181 CG ASP A 12 -1.826 -13.351 -7.302 1.00 0.00 C ATOM 182 OD1 ASP A 12 -2.566 -13.244 -8.267 1.00 0.00 O ATOM 183 OD2 ASP A 12 -1.042 -14.256 -7.066 1.00 0.00 O ATOM 0 H ASP A 12 -2.984 -9.322 -5.618 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.355 -10.867 -7.932 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.883 -11.939 -5.961 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.413 -12.562 -5.375 1.00 0.00 H new ATOM 188 N TYR A 13 -4.517 -12.503 -6.854 1.00 0.00 N ATOM 189 CA TYR A 13 -5.974 -12.854 -6.766 1.00 0.00 C ATOM 190 C TYR A 13 -6.767 -11.843 -5.960 1.00 0.00 C ATOM 191 O TYR A 13 -6.773 -11.853 -4.745 1.00 0.00 O ATOM 192 CB TYR A 13 -6.134 -14.210 -6.113 1.00 0.00 C ATOM 193 CG TYR A 13 -5.204 -15.229 -6.785 1.00 0.00 C ATOM 194 CD1 TYR A 13 -5.582 -15.878 -7.949 1.00 0.00 C ATOM 195 CD2 TYR A 13 -3.983 -15.536 -6.219 1.00 0.00 C ATOM 196 CE1 TYR A 13 -4.755 -16.818 -8.528 1.00 0.00 C ATOM 197 CE2 TYR A 13 -3.157 -16.477 -6.801 1.00 0.00 C ATOM 198 CZ TYR A 13 -3.537 -17.124 -7.959 1.00 0.00 C ATOM 199 OH TYR A 13 -2.710 -18.062 -8.540 1.00 0.00 O ATOM 0 H TYR A 13 -3.889 -13.298 -6.971 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.360 -12.859 -7.786 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.903 -14.140 -5.050 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.169 -14.542 -6.193 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.532 -15.646 -8.407 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.671 -15.036 -5.314 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.064 -17.318 -9.434 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.205 -16.709 -6.346 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.892 -18.152 -8.007 1.00 0.00 H new ATOM 209 N ALA A 14 -7.411 -11.003 -6.672 1.00 0.00 N ATOM 210 CA ALA A 14 -8.231 -9.953 -6.047 1.00 0.00 C ATOM 211 C ALA A 14 -9.381 -10.543 -5.253 1.00 0.00 C ATOM 212 O ALA A 14 -9.986 -11.519 -5.653 1.00 0.00 O ATOM 213 CB ALA A 14 -8.790 -9.064 -7.183 1.00 0.00 C ATOM 0 H ALA A 14 -7.409 -10.993 -7.692 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.618 -9.377 -5.354 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.405 -8.272 -6.756 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.963 -8.622 -7.739 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.396 -9.671 -7.855 1.00 0.00 H new ATOM 219 N SER A 15 -9.659 -9.935 -4.140 1.00 0.00 N ATOM 220 CA SER A 15 -10.772 -10.444 -3.297 1.00 0.00 C ATOM 221 C SER A 15 -12.108 -10.271 -4.022 1.00 0.00 C ATOM 222 O SER A 15 -13.096 -10.881 -3.662 1.00 0.00 O ATOM 223 CB SER A 15 -10.802 -9.642 -1.977 1.00 0.00 C ATOM 224 OG SER A 15 -12.125 -9.815 -1.481 1.00 0.00 O ATOM 0 H SER A 15 -9.171 -9.116 -3.778 1.00 0.00 H new ATOM 0 HA SER A 15 -10.616 -11.503 -3.094 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.062 -10.015 -1.270 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.577 -8.589 -2.148 1.00 0.00 H new ATOM 0 HG SER A 15 -12.223 -9.331 -0.635 1.00 0.00 H new ATOM 230 N GLY A 16 -12.110 -9.439 -5.038 1.00 0.00 N ATOM 231 CA GLY A 16 -13.378 -9.208 -5.808 1.00 0.00 C ATOM 232 C GLY A 16 -13.431 -7.775 -6.343 1.00 0.00 C ATOM 233 O GLY A 16 -12.464 -7.044 -6.270 1.00 0.00 O ATOM 0 H GLY A 16 -11.299 -8.915 -5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.440 -9.914 -6.636 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.239 -9.394 -5.166 1.00 0.00 H new ATOM 237 N TYR A 17 -14.567 -7.406 -6.881 1.00 0.00 N ATOM 238 CA TYR A 17 -14.716 -6.023 -7.431 1.00 0.00 C ATOM 239 C TYR A 17 -15.177 -5.057 -6.335 1.00 0.00 C ATOM 240 O TYR A 17 -16.314 -5.090 -5.909 1.00 0.00 O ATOM 241 CB TYR A 17 -15.783 -6.063 -8.584 1.00 0.00 C ATOM 242 CG TYR A 17 -15.227 -5.380 -9.856 1.00 0.00 C ATOM 243 CD1 TYR A 17 -14.054 -5.818 -10.429 1.00 0.00 C ATOM 244 CD2 TYR A 17 -15.911 -4.338 -10.452 1.00 0.00 C ATOM 245 CE1 TYR A 17 -13.569 -5.235 -11.581 1.00 0.00 C ATOM 246 CE2 TYR A 17 -15.426 -3.749 -11.604 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.251 -4.194 -12.178 1.00 0.00 C ATOM 248 OH TYR A 17 -13.769 -3.608 -13.329 1.00 0.00 O ATOM 0 H TYR A 17 -15.393 -7.999 -6.963 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.756 -5.675 -7.812 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -16.050 -7.096 -8.805 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -16.695 -5.560 -8.262 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.507 -6.628 -9.970 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.832 -3.981 -10.014 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.650 -5.595 -12.019 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -15.970 -2.934 -12.059 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.723 -2.637 -13.207 1.00 0.00 H new ATOM 258 N HIS A 18 -14.277 -4.215 -5.905 1.00 0.00 N ATOM 259 CA HIS A 18 -14.622 -3.225 -4.835 1.00 0.00 C ATOM 260 C HIS A 18 -13.904 -1.925 -5.127 1.00 0.00 C ATOM 261 O HIS A 18 -13.650 -1.131 -4.242 1.00 0.00 O ATOM 262 CB HIS A 18 -14.160 -3.778 -3.430 1.00 0.00 C ATOM 263 CG HIS A 18 -13.411 -5.105 -3.589 1.00 0.00 C ATOM 264 ND1 HIS A 18 -12.170 -5.224 -3.757 1.00 0.00 N ATOM 265 CD2 HIS A 18 -13.899 -6.396 -3.532 1.00 0.00 C ATOM 266 CE1 HIS A 18 -11.830 -6.443 -3.805 1.00 0.00 C ATOM 267 NE2 HIS A 18 -12.868 -7.270 -3.672 1.00 0.00 N ATOM 0 H HIS A 18 -13.317 -4.167 -6.246 1.00 0.00 H new ATOM 0 HA HIS A 18 -15.699 -3.061 -4.816 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.516 -3.048 -2.940 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -15.028 -3.920 -2.786 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -11.522 -4.441 -3.843 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -14.936 -6.668 -3.397 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.811 -6.776 -3.939 1.00 0.00 H new ATOM 275 N TYR A 19 -13.602 -1.725 -6.373 1.00 0.00 N ATOM 276 CA TYR A 19 -12.901 -0.495 -6.755 1.00 0.00 C ATOM 277 C TYR A 19 -13.049 -0.261 -8.253 1.00 0.00 C ATOM 278 O TYR A 19 -12.367 0.562 -8.827 1.00 0.00 O ATOM 279 CB TYR A 19 -11.411 -0.727 -6.444 1.00 0.00 C ATOM 280 CG TYR A 19 -11.159 -0.489 -4.971 1.00 0.00 C ATOM 281 CD1 TYR A 19 -11.084 0.778 -4.485 1.00 0.00 C ATOM 282 CD2 TYR A 19 -11.070 -1.549 -4.098 1.00 0.00 C ATOM 283 CE1 TYR A 19 -10.945 0.995 -3.128 1.00 0.00 C ATOM 284 CE2 TYR A 19 -10.917 -1.332 -2.753 1.00 0.00 C ATOM 285 CZ TYR A 19 -10.859 -0.059 -2.257 1.00 0.00 C ATOM 286 OH TYR A 19 -10.711 0.160 -0.903 1.00 0.00 O ATOM 0 H TYR A 19 -13.814 -2.365 -7.138 1.00 0.00 H new ATOM 0 HA TYR A 19 -13.305 0.364 -6.220 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -11.127 -1.744 -6.713 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -10.795 -0.056 -7.042 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -11.133 1.618 -5.162 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -11.121 -2.560 -4.475 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.904 2.006 -2.750 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.842 -2.173 -2.080 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.808 -0.100 -0.626 1.00 0.00 H new ATOM 296 N GLY A 20 -13.952 -0.984 -8.855 1.00 0.00 N ATOM 297 CA GLY A 20 -14.154 -0.822 -10.318 1.00 0.00 C ATOM 298 C GLY A 20 -13.084 -1.637 -11.027 1.00 0.00 C ATOM 299 O GLY A 20 -12.905 -1.551 -12.226 1.00 0.00 O ATOM 0 H GLY A 20 -14.552 -1.673 -8.401 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.148 -1.163 -10.607 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.083 0.229 -10.600 1.00 0.00 H new ATOM 303 N VAL A 21 -12.387 -2.420 -10.241 1.00 0.00 N ATOM 304 CA VAL A 21 -11.307 -3.275 -10.790 1.00 0.00 C ATOM 305 C VAL A 21 -11.121 -4.486 -9.914 1.00 0.00 C ATOM 306 O VAL A 21 -11.344 -4.423 -8.722 1.00 0.00 O ATOM 307 CB VAL A 21 -9.952 -2.481 -10.752 1.00 0.00 C ATOM 308 CG1 VAL A 21 -9.839 -1.540 -11.952 1.00 0.00 C ATOM 309 CG2 VAL A 21 -9.881 -1.662 -9.452 1.00 0.00 C ATOM 0 H VAL A 21 -12.527 -2.499 -9.234 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.575 -3.564 -11.806 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.128 -3.194 -10.792 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.893 -1.001 -11.904 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.880 -2.120 -12.874 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.664 -0.827 -11.934 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.942 -1.109 -9.421 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.716 -0.962 -9.417 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.935 -2.334 -8.595 1.00 0.00 H new ATOM 319 N TRP A 22 -10.733 -5.575 -10.505 1.00 0.00 N ATOM 320 CA TRP A 22 -10.530 -6.785 -9.662 1.00 0.00 C ATOM 321 C TRP A 22 -9.342 -6.449 -8.824 1.00 0.00 C ATOM 322 O TRP A 22 -8.218 -6.774 -9.152 1.00 0.00 O ATOM 323 CB TRP A 22 -10.238 -8.011 -10.548 1.00 0.00 C ATOM 324 CG TRP A 22 -11.431 -8.240 -11.462 1.00 0.00 C ATOM 325 CD1 TRP A 22 -11.442 -7.914 -12.728 1.00 0.00 C ATOM 326 CD2 TRP A 22 -12.598 -8.691 -11.072 1.00 0.00 C ATOM 327 NE1 TRP A 22 -12.705 -8.176 -13.114 1.00 0.00 N ATOM 328 CE2 TRP A 22 -13.508 -8.678 -12.109 1.00 0.00 C ATOM 329 CE3 TRP A 22 -12.983 -9.148 -9.827 1.00 0.00 C ATOM 330 CZ2 TRP A 22 -14.801 -9.115 -11.904 1.00 0.00 C ATOM 331 CZ3 TRP A 22 -14.278 -9.587 -9.622 1.00 0.00 C ATOM 332 CH2 TRP A 22 -15.185 -9.570 -10.661 1.00 0.00 C ATOM 0 H TRP A 22 -10.551 -5.684 -11.503 1.00 0.00 H new ATOM 0 HA TRP A 22 -11.406 -7.035 -9.064 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -9.336 -7.847 -11.137 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -10.060 -8.891 -9.930 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -10.629 -7.526 -13.324 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -13.039 -8.018 -14.065 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -12.273 -9.162 -9.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -15.512 -9.100 -12.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -14.579 -9.943 -8.648 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -16.196 -9.913 -10.500 1.00 0.00 H new ATOM 343 N SER A 23 -9.617 -5.766 -7.751 1.00 0.00 N ATOM 344 CA SER A 23 -8.545 -5.345 -6.832 1.00 0.00 C ATOM 345 C SER A 23 -8.267 -6.290 -5.691 1.00 0.00 C ATOM 346 O SER A 23 -9.034 -7.150 -5.333 1.00 0.00 O ATOM 347 CB SER A 23 -8.955 -3.958 -6.253 1.00 0.00 C ATOM 348 OG SER A 23 -10.358 -3.898 -6.463 1.00 0.00 O ATOM 0 H SER A 23 -10.556 -5.481 -7.474 1.00 0.00 H new ATOM 0 HA SER A 23 -7.621 -5.319 -7.410 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.706 -3.878 -5.195 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.440 -3.144 -6.764 1.00 0.00 H new ATOM 0 HG SER A 23 -10.541 -3.763 -7.416 1.00 0.00 H new ATOM 354 N CYS A 24 -7.141 -6.056 -5.176 1.00 0.00 N ATOM 355 CA CYS A 24 -6.592 -6.801 -4.051 1.00 0.00 C ATOM 356 C CYS A 24 -7.534 -6.902 -2.854 1.00 0.00 C ATOM 357 O CYS A 24 -8.699 -6.563 -2.916 1.00 0.00 O ATOM 358 CB CYS A 24 -5.375 -5.949 -3.649 1.00 0.00 C ATOM 359 SG CYS A 24 -5.431 -4.209 -4.207 1.00 0.00 S ATOM 0 H CYS A 24 -6.522 -5.318 -5.513 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.382 -7.833 -4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.283 -5.964 -2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.475 -6.415 -4.051 1.00 0.00 H new ATOM 364 N GLU A 25 -6.957 -7.387 -1.776 1.00 0.00 N ATOM 365 CA GLU A 25 -7.697 -7.562 -0.507 1.00 0.00 C ATOM 366 C GLU A 25 -7.001 -6.731 0.568 1.00 0.00 C ATOM 367 O GLU A 25 -7.633 -6.147 1.425 1.00 0.00 O ATOM 368 CB GLU A 25 -7.656 -9.072 -0.110 1.00 0.00 C ATOM 369 CG GLU A 25 -7.473 -9.938 -1.377 1.00 0.00 C ATOM 370 CD GLU A 25 -5.987 -9.992 -1.753 1.00 0.00 C ATOM 371 OE1 GLU A 25 -5.209 -10.248 -0.848 1.00 0.00 O ATOM 372 OE2 GLU A 25 -5.716 -9.773 -2.922 1.00 0.00 O ATOM 0 H GLU A 25 -5.979 -7.672 -1.735 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.733 -7.241 -0.613 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.838 -9.253 0.587 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.578 -9.349 0.402 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.850 -10.945 -1.199 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.052 -9.522 -2.201 1.00 0.00 H new ATOM 379 N GLY A 26 -5.688 -6.701 0.484 1.00 0.00 N ATOM 380 CA GLY A 26 -4.883 -5.920 1.475 1.00 0.00 C ATOM 381 C GLY A 26 -4.576 -4.541 0.907 1.00 0.00 C ATOM 382 O GLY A 26 -4.921 -3.544 1.503 1.00 0.00 O ATOM 0 H GLY A 26 -5.142 -7.185 -0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.433 -5.825 2.412 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.956 -6.446 1.702 1.00 0.00 H new ATOM 386 N CYS A 27 -3.925 -4.486 -0.240 1.00 0.00 N ATOM 387 CA CYS A 27 -3.628 -3.149 -0.793 1.00 0.00 C ATOM 388 C CYS A 27 -4.960 -2.370 -0.900 1.00 0.00 C ATOM 389 O CYS A 27 -4.985 -1.159 -0.886 1.00 0.00 O ATOM 390 CB CYS A 27 -2.933 -3.274 -2.202 1.00 0.00 C ATOM 391 SG CYS A 27 -2.431 -4.917 -2.810 1.00 0.00 S ATOM 0 H CYS A 27 -3.604 -5.284 -0.787 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.938 -2.615 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.611 -2.845 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.042 -2.646 -2.184 1.00 0.00 H new ATOM 396 N LYS A 28 -6.040 -3.114 -1.020 1.00 0.00 N ATOM 397 CA LYS A 28 -7.386 -2.473 -1.123 1.00 0.00 C ATOM 398 C LYS A 28 -7.602 -1.636 0.139 1.00 0.00 C ATOM 399 O LYS A 28 -8.065 -0.514 0.085 1.00 0.00 O ATOM 400 CB LYS A 28 -8.463 -3.641 -1.232 1.00 0.00 C ATOM 401 CG LYS A 28 -9.520 -3.587 -0.082 1.00 0.00 C ATOM 402 CD LYS A 28 -10.649 -4.596 -0.373 1.00 0.00 C ATOM 403 CE LYS A 28 -11.371 -4.942 0.935 1.00 0.00 C ATOM 404 NZ LYS A 28 -10.546 -5.872 1.756 1.00 0.00 N ATOM 0 H LYS A 28 -6.043 -4.134 -1.050 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.474 -1.824 -1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.972 -3.573 -2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.954 -4.604 -1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.047 -3.820 0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.930 -2.581 0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.353 -4.174 -1.090 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.238 -5.499 -0.824 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.572 -4.031 1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.335 -5.400 0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.585 -5.582 2.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.916 -6.839 1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.560 -5.845 1.426 1.00 0.00 H new ATOM 418 N ALA A 29 -7.252 -2.222 1.253 1.00 0.00 N ATOM 419 CA ALA A 29 -7.409 -1.516 2.543 1.00 0.00 C ATOM 420 C ALA A 29 -6.517 -0.272 2.573 1.00 0.00 C ATOM 421 O ALA A 29 -6.906 0.770 3.060 1.00 0.00 O ATOM 422 CB ALA A 29 -6.996 -2.507 3.680 1.00 0.00 C ATOM 0 H ALA A 29 -6.863 -3.163 1.318 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.441 -1.193 2.679 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.101 -2.015 4.647 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.640 -3.386 3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.959 -2.811 3.538 1.00 0.00 H new ATOM 428 N PHE A 30 -5.337 -0.418 2.048 1.00 0.00 N ATOM 429 CA PHE A 30 -4.387 0.723 2.022 1.00 0.00 C ATOM 430 C PHE A 30 -4.928 1.830 1.154 1.00 0.00 C ATOM 431 O PHE A 30 -4.960 2.982 1.539 1.00 0.00 O ATOM 432 CB PHE A 30 -3.073 0.210 1.394 1.00 0.00 C ATOM 433 CG PHE A 30 -2.129 1.380 1.058 1.00 0.00 C ATOM 434 CD1 PHE A 30 -2.301 2.119 -0.112 1.00 0.00 C ATOM 435 CD2 PHE A 30 -1.074 1.693 1.897 1.00 0.00 C ATOM 436 CE1 PHE A 30 -1.429 3.146 -0.426 1.00 0.00 C ATOM 437 CE2 PHE A 30 -0.209 2.719 1.576 1.00 0.00 C ATOM 438 CZ PHE A 30 -0.388 3.442 0.417 1.00 0.00 C ATOM 0 H PHE A 30 -4.988 -1.282 1.634 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.233 1.106 3.031 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.579 -0.474 2.084 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.295 -0.355 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.120 1.888 -0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.927 1.131 2.808 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.568 3.714 -1.334 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.612 2.956 2.236 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.293 4.244 0.172 1.00 0.00 H new ATOM 448 N PHE A 31 -5.341 1.451 0.000 1.00 0.00 N ATOM 449 CA PHE A 31 -5.890 2.440 -0.942 1.00 0.00 C ATOM 450 C PHE A 31 -7.077 3.203 -0.355 1.00 0.00 C ATOM 451 O PHE A 31 -7.221 4.376 -0.596 1.00 0.00 O ATOM 452 CB PHE A 31 -6.350 1.683 -2.197 1.00 0.00 C ATOM 453 CG PHE A 31 -6.858 2.688 -3.247 1.00 0.00 C ATOM 454 CD1 PHE A 31 -6.057 3.706 -3.682 1.00 0.00 C ATOM 455 CD2 PHE A 31 -8.156 2.621 -3.699 1.00 0.00 C ATOM 456 CE1 PHE A 31 -6.540 4.656 -4.538 1.00 0.00 C ATOM 457 CE2 PHE A 31 -8.666 3.576 -4.564 1.00 0.00 C ATOM 458 CZ PHE A 31 -7.846 4.601 -4.991 1.00 0.00 C ATOM 0 H PHE A 31 -5.324 0.489 -0.339 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.116 3.173 -1.170 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -5.525 1.100 -2.606 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -7.141 0.979 -1.940 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.032 3.761 -3.346 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -8.789 1.809 -3.373 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.895 5.458 -4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -9.691 3.519 -4.899 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.220 5.352 -5.671 1.00 0.00 H new ATOM 468 N LYS A 32 -7.888 2.530 0.424 1.00 0.00 N ATOM 469 CA LYS A 32 -9.072 3.222 1.028 1.00 0.00 C ATOM 470 C LYS A 32 -8.648 4.264 2.054 1.00 0.00 C ATOM 471 O LYS A 32 -9.277 5.296 2.190 1.00 0.00 O ATOM 472 CB LYS A 32 -9.978 2.136 1.713 1.00 0.00 C ATOM 473 CG LYS A 32 -11.449 2.345 1.301 1.00 0.00 C ATOM 474 CD LYS A 32 -12.366 1.589 2.273 1.00 0.00 C ATOM 475 CE LYS A 32 -11.955 0.113 2.319 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.752 -0.065 3.178 1.00 0.00 N ATOM 0 H LYS A 32 -7.785 1.545 0.666 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.619 3.743 0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.648 1.139 1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.882 2.201 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.692 3.408 1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.607 1.988 0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.299 2.028 3.269 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -13.405 1.679 1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.778 -0.488 2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.746 -0.244 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.815 -0.974 3.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.898 -0.054 2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.702 0.709 3.871 1.00 0.00 H new ATOM 490 N ARG A 33 -7.600 3.982 2.751 1.00 0.00 N ATOM 491 CA ARG A 33 -7.122 4.948 3.775 1.00 0.00 C ATOM 492 C ARG A 33 -6.203 5.985 3.155 1.00 0.00 C ATOM 493 O ARG A 33 -5.861 6.969 3.781 1.00 0.00 O ATOM 494 CB ARG A 33 -6.313 4.162 4.801 1.00 0.00 C ATOM 495 CG ARG A 33 -5.942 5.080 5.971 1.00 0.00 C ATOM 496 CD ARG A 33 -5.468 4.226 7.150 1.00 0.00 C ATOM 497 NE ARG A 33 -6.651 3.571 7.779 1.00 0.00 N ATOM 498 CZ ARG A 33 -6.546 3.080 8.984 1.00 0.00 C ATOM 499 NH1 ARG A 33 -6.011 1.900 9.139 1.00 0.00 N ATOM 500 NH2 ARG A 33 -6.981 3.785 9.991 1.00 0.00 N ATOM 0 H ARG A 33 -7.049 3.128 2.662 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.978 5.455 4.221 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.891 3.311 5.162 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.411 3.761 4.339 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.157 5.774 5.670 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.803 5.681 6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.758 3.473 6.808 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.948 4.847 7.880 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.534 3.507 7.272 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.683 1.378 8.326 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.920 1.500 10.073 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.395 4.703 9.830 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.908 3.418 10.940 1.00 0.00 H new ATOM 514 N SER A 34 -5.824 5.743 1.928 1.00 0.00 N ATOM 515 CA SER A 34 -4.909 6.701 1.217 1.00 0.00 C ATOM 516 C SER A 34 -5.527 7.370 -0.011 1.00 0.00 C ATOM 517 O SER A 34 -4.851 8.121 -0.682 1.00 0.00 O ATOM 518 CB SER A 34 -3.745 5.881 0.714 1.00 0.00 C ATOM 519 OG SER A 34 -3.127 5.382 1.890 1.00 0.00 O ATOM 0 H SER A 34 -6.104 4.927 1.384 1.00 0.00 H new ATOM 0 HA SER A 34 -4.652 7.491 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.081 5.070 0.067 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.054 6.489 0.130 1.00 0.00 H new ATOM 0 HG SER A 34 -2.411 5.991 2.167 1.00 0.00 H new ATOM 525 N ILE A 35 -6.767 7.089 -0.311 1.00 0.00 N ATOM 526 CA ILE A 35 -7.372 7.754 -1.530 1.00 0.00 C ATOM 527 C ILE A 35 -7.023 9.229 -1.616 1.00 0.00 C ATOM 528 O ILE A 35 -7.253 9.851 -2.632 1.00 0.00 O ATOM 529 CB ILE A 35 -8.918 7.632 -1.547 1.00 0.00 C ATOM 530 CG1 ILE A 35 -9.382 6.225 -1.143 1.00 0.00 C ATOM 531 CG2 ILE A 35 -9.403 7.926 -3.003 1.00 0.00 C ATOM 532 CD1 ILE A 35 -9.066 5.237 -2.273 1.00 0.00 C ATOM 0 H ILE A 35 -7.377 6.455 0.205 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.946 7.228 -2.384 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.336 8.339 -0.831 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.882 5.916 -0.225 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -10.452 6.229 -0.938 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -10.489 7.848 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.100 8.932 -3.291 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.959 7.203 -3.687 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.395 4.238 -1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.586 5.544 -3.181 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.992 5.226 -2.457 1.00 0.00 H new ATOM 544 N GLN A 36 -6.515 9.791 -0.571 1.00 0.00 N ATOM 545 CA GLN A 36 -6.176 11.214 -0.668 1.00 0.00 C ATOM 546 C GLN A 36 -5.018 11.370 -1.630 1.00 0.00 C ATOM 547 O GLN A 36 -4.139 10.534 -1.681 1.00 0.00 O ATOM 548 CB GLN A 36 -5.748 11.741 0.695 1.00 0.00 C ATOM 549 CG GLN A 36 -6.927 11.646 1.669 1.00 0.00 C ATOM 550 CD GLN A 36 -7.944 12.742 1.342 1.00 0.00 C ATOM 551 OE1 GLN A 36 -7.795 13.480 0.388 1.00 0.00 O ATOM 552 NE2 GLN A 36 -8.991 12.882 2.108 1.00 0.00 N ATOM 0 H GLN A 36 -6.325 9.339 0.323 1.00 0.00 H new ATOM 0 HA GLN A 36 -7.046 11.771 -1.016 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.903 11.164 1.072 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.415 12.775 0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -7.396 10.665 1.595 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.575 11.755 2.695 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -9.122 12.266 2.910 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -9.678 13.608 1.905 1.00 0.00 H new ATOM 561 N GLY A 37 -5.034 12.434 -2.372 1.00 0.00 N ATOM 562 CA GLY A 37 -3.923 12.682 -3.366 1.00 0.00 C ATOM 563 C GLY A 37 -3.223 13.970 -2.999 1.00 0.00 C ATOM 564 O GLY A 37 -3.065 14.866 -3.805 1.00 0.00 O ATOM 0 H GLY A 37 -5.759 13.150 -2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.216 11.852 -3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.327 12.746 -4.376 1.00 0.00 H new ATOM 568 N HIS A 38 -2.815 14.014 -1.782 1.00 0.00 N ATOM 569 CA HIS A 38 -2.108 15.216 -1.262 1.00 0.00 C ATOM 570 C HIS A 38 -1.646 14.974 0.167 1.00 0.00 C ATOM 571 O HIS A 38 -2.008 15.693 1.078 1.00 0.00 O ATOM 572 CB HIS A 38 -3.085 16.405 -1.267 1.00 0.00 C ATOM 573 CG HIS A 38 -4.283 16.082 -0.371 1.00 0.00 C ATOM 574 ND1 HIS A 38 -4.407 16.449 0.816 1.00 0.00 N ATOM 575 CD2 HIS A 38 -5.427 15.357 -0.652 1.00 0.00 C ATOM 576 CE1 HIS A 38 -5.495 16.040 1.320 1.00 0.00 C ATOM 577 NE2 HIS A 38 -6.220 15.330 0.454 1.00 0.00 N ATOM 0 H HIS A 38 -2.938 13.261 -1.104 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.243 15.424 -1.892 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.583 17.304 -0.911 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.422 16.609 -2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.655 14.887 -1.598 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -5.801 16.243 2.336 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.128 14.885 0.586 1.00 0.00 H new ATOM 585 N ASN A 39 -0.850 13.959 0.329 1.00 0.00 N ATOM 586 CA ASN A 39 -0.322 13.610 1.679 1.00 0.00 C ATOM 587 C ASN A 39 1.131 13.189 1.565 1.00 0.00 C ATOM 588 O ASN A 39 1.637 13.013 0.475 1.00 0.00 O ATOM 589 CB ASN A 39 -1.152 12.450 2.208 1.00 0.00 C ATOM 590 CG ASN A 39 -0.717 12.109 3.643 1.00 0.00 C ATOM 591 OD1 ASN A 39 -1.374 12.467 4.601 1.00 0.00 O ATOM 592 ND2 ASN A 39 0.377 11.425 3.837 1.00 0.00 N ATOM 0 H ASN A 39 -0.537 13.347 -0.424 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.384 14.466 2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -2.210 12.711 2.191 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.028 11.579 1.564 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.674 11.196 4.786 1.00 0.00 H new ATOM 0 HD22 ASN A 39 0.936 11.120 3.040 1.00 0.00 H new ATOM 599 N ASP A 40 1.788 13.031 2.677 1.00 0.00 N ATOM 600 CA ASP A 40 3.212 12.620 2.600 1.00 0.00 C ATOM 601 C ASP A 40 3.331 11.230 2.041 1.00 0.00 C ATOM 602 O ASP A 40 3.230 10.244 2.742 1.00 0.00 O ATOM 603 CB ASP A 40 3.826 12.623 3.964 1.00 0.00 C ATOM 604 CG ASP A 40 3.629 13.993 4.617 1.00 0.00 C ATOM 605 OD1 ASP A 40 2.532 14.207 5.106 1.00 0.00 O ATOM 606 OD2 ASP A 40 4.587 14.748 4.592 1.00 0.00 O ATOM 0 H ASP A 40 1.411 13.165 3.615 1.00 0.00 H new ATOM 0 HA ASP A 40 3.727 13.328 1.951 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.371 11.847 4.580 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.889 12.392 3.895 1.00 0.00 H new ATOM 611 N TYR A 41 3.542 11.196 0.789 1.00 0.00 N ATOM 612 CA TYR A 41 3.686 9.896 0.053 1.00 0.00 C ATOM 613 C TYR A 41 4.881 10.000 -0.884 1.00 0.00 C ATOM 614 O TYR A 41 4.829 10.712 -1.865 1.00 0.00 O ATOM 615 CB TYR A 41 2.403 9.661 -0.831 1.00 0.00 C ATOM 616 CG TYR A 41 1.236 9.039 -0.008 1.00 0.00 C ATOM 617 CD1 TYR A 41 0.711 9.688 1.083 1.00 0.00 C ATOM 618 CD2 TYR A 41 0.704 7.816 -0.368 1.00 0.00 C ATOM 619 CE1 TYR A 41 -0.316 9.135 1.814 1.00 0.00 C ATOM 620 CE2 TYR A 41 -0.336 7.248 0.366 1.00 0.00 C ATOM 621 CZ TYR A 41 -0.849 7.911 1.464 1.00 0.00 C ATOM 622 OH TYR A 41 -1.877 7.359 2.198 1.00 0.00 O ATOM 0 H TYR A 41 3.628 12.026 0.202 1.00 0.00 H new ATOM 0 HA TYR A 41 3.816 9.081 0.765 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.079 10.609 -1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 41 2.651 9.003 -1.663 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.111 10.649 1.372 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.098 7.294 -1.228 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.709 9.664 2.670 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.741 6.290 0.076 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.421 8.074 2.588 1.00 0.00 H new ATOM 632 N MET A 42 5.938 9.291 -0.583 1.00 0.00 N ATOM 633 CA MET A 42 7.127 9.367 -1.477 1.00 0.00 C ATOM 634 C MET A 42 7.980 8.107 -1.381 1.00 0.00 C ATOM 635 O MET A 42 8.225 7.581 -0.314 1.00 0.00 O ATOM 636 CB MET A 42 7.991 10.608 -1.063 1.00 0.00 C ATOM 637 CG MET A 42 7.792 11.748 -2.075 1.00 0.00 C ATOM 638 SD MET A 42 8.780 13.248 -1.842 1.00 0.00 S ATOM 639 CE MET A 42 8.758 13.810 -3.564 1.00 0.00 C ATOM 0 H MET A 42 6.028 8.676 0.226 1.00 0.00 H new ATOM 0 HA MET A 42 6.780 9.462 -2.506 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.707 10.943 -0.065 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.044 10.330 -1.018 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.003 11.356 -3.070 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.740 12.032 -2.061 1.00 0.00 H new ATOM 0 HE1 MET A 42 9.320 14.740 -3.651 1.00 0.00 H new ATOM 0 HE2 MET A 42 9.212 13.051 -4.200 1.00 0.00 H new ATOM 0 HE3 MET A 42 7.728 13.978 -3.879 1.00 0.00 H new ATOM 649 N CYS A 43 8.408 7.667 -2.516 1.00 0.00 N ATOM 650 CA CYS A 43 9.251 6.453 -2.581 1.00 0.00 C ATOM 651 C CYS A 43 10.648 6.731 -1.946 1.00 0.00 C ATOM 652 O CYS A 43 11.260 7.734 -2.259 1.00 0.00 O ATOM 653 CB CYS A 43 9.462 6.127 -4.070 1.00 0.00 C ATOM 654 SG CYS A 43 10.262 4.560 -4.482 1.00 0.00 S ATOM 0 H CYS A 43 8.208 8.101 -3.417 1.00 0.00 H new ATOM 0 HA CYS A 43 8.770 5.635 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 43 8.488 6.145 -4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 43 10.053 6.931 -4.509 1.00 0.00 H new ATOM 659 N PRO A 44 11.139 5.848 -1.052 1.00 0.00 N ATOM 660 CA PRO A 44 12.455 6.067 -0.428 1.00 0.00 C ATOM 661 C PRO A 44 13.598 5.896 -1.454 1.00 0.00 C ATOM 662 O PRO A 44 14.687 5.482 -1.106 1.00 0.00 O ATOM 663 CB PRO A 44 12.556 4.964 0.676 1.00 0.00 C ATOM 664 CG PRO A 44 11.381 3.963 0.429 1.00 0.00 C ATOM 665 CD PRO A 44 10.424 4.635 -0.587 1.00 0.00 C ATOM 0 HA PRO A 44 12.549 7.077 -0.029 1.00 0.00 H new ATOM 0 HB2 PRO A 44 13.517 4.452 0.623 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.484 5.405 1.670 1.00 0.00 H new ATOM 0 HG2 PRO A 44 11.755 3.017 0.039 1.00 0.00 H new ATOM 0 HG3 PRO A 44 10.861 3.740 1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.200 3.967 -1.419 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.473 4.893 -0.121 1.00 0.00 H new ATOM 673 N ALA A 45 13.332 6.226 -2.692 1.00 0.00 N ATOM 674 CA ALA A 45 14.389 6.084 -3.724 1.00 0.00 C ATOM 675 C ALA A 45 14.057 6.915 -4.888 1.00 0.00 C ATOM 676 O ALA A 45 14.910 7.269 -5.677 1.00 0.00 O ATOM 677 CB ALA A 45 14.424 4.635 -4.167 1.00 0.00 C ATOM 0 H ALA A 45 12.437 6.584 -3.026 1.00 0.00 H new ATOM 0 HA ALA A 45 15.351 6.393 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 45 15.195 4.505 -4.927 1.00 0.00 H new ATOM 0 HB2 ALA A 45 14.648 3.998 -3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.455 4.358 -4.582 1.00 0.00 H new ATOM 683 N THR A 46 12.819 7.200 -5.002 1.00 0.00 N ATOM 684 CA THR A 46 12.376 8.026 -6.118 1.00 0.00 C ATOM 685 C THR A 46 12.752 7.356 -7.442 1.00 0.00 C ATOM 686 O THR A 46 12.613 7.921 -8.506 1.00 0.00 O ATOM 687 CB THR A 46 13.060 9.423 -5.959 1.00 0.00 C ATOM 688 OG1 THR A 46 12.105 10.215 -5.286 1.00 0.00 O ATOM 689 CG2 THR A 46 13.257 10.149 -7.307 1.00 0.00 C ATOM 0 H THR A 46 12.085 6.894 -4.364 1.00 0.00 H new ATOM 0 HA THR A 46 11.293 8.148 -6.121 1.00 0.00 H new ATOM 0 HB THR A 46 14.025 9.288 -5.471 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.466 11.115 -5.147 1.00 0.00 H new ATOM 0 HG21 THR A 46 13.736 11.113 -7.135 1.00 0.00 H new ATOM 0 HG22 THR A 46 13.886 9.543 -7.958 1.00 0.00 H new ATOM 0 HG23 THR A 46 12.288 10.305 -7.781 1.00 0.00 H new ATOM 697 N ASN A 47 13.195 6.134 -7.334 1.00 0.00 N ATOM 698 CA ASN A 47 13.597 5.365 -8.551 1.00 0.00 C ATOM 699 C ASN A 47 12.480 4.423 -8.976 1.00 0.00 C ATOM 700 O ASN A 47 12.725 3.292 -9.336 1.00 0.00 O ATOM 701 CB ASN A 47 14.838 4.527 -8.205 1.00 0.00 C ATOM 702 CG ASN A 47 16.024 5.458 -7.946 1.00 0.00 C ATOM 703 OD1 ASN A 47 16.347 5.770 -6.817 1.00 0.00 O ATOM 704 ND2 ASN A 47 16.699 5.921 -8.961 1.00 0.00 N ATOM 0 H ASN A 47 13.297 5.631 -6.453 1.00 0.00 H new ATOM 0 HA ASN A 47 13.806 6.060 -9.364 1.00 0.00 H new ATOM 0 HB2 ASN A 47 14.643 3.915 -7.324 1.00 0.00 H new ATOM 0 HB3 ASN A 47 15.069 3.845 -9.023 1.00 0.00 H new ATOM 0 HD21 ASN A 47 17.493 6.541 -8.805 1.00 0.00 H new ATOM 0 HD22 ASN A 47 16.433 5.663 -9.911 1.00 0.00 H new ATOM 711 N GLN A 48 11.272 4.916 -8.930 1.00 0.00 N ATOM 712 CA GLN A 48 10.105 4.075 -9.326 1.00 0.00 C ATOM 713 C GLN A 48 9.984 2.850 -8.414 1.00 0.00 C ATOM 714 O GLN A 48 9.124 2.792 -7.557 1.00 0.00 O ATOM 715 CB GLN A 48 10.279 3.610 -10.811 1.00 0.00 C ATOM 716 CG GLN A 48 11.110 4.652 -11.599 1.00 0.00 C ATOM 717 CD GLN A 48 10.709 4.628 -13.081 1.00 0.00 C ATOM 718 OE1 GLN A 48 11.510 4.339 -13.948 1.00 0.00 O ATOM 719 NE2 GLN A 48 9.482 4.924 -13.410 1.00 0.00 N ATOM 0 H GLN A 48 11.042 5.865 -8.635 1.00 0.00 H new ATOM 0 HA GLN A 48 9.197 4.669 -9.228 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.775 2.640 -10.841 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.302 3.484 -11.278 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.948 5.647 -11.185 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.173 4.434 -11.497 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.805 5.167 -12.687 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.200 4.912 -14.390 1.00 0.00 H new ATOM 728 N CYS A 49 10.849 1.901 -8.616 1.00 0.00 N ATOM 729 CA CYS A 49 10.808 0.672 -7.777 1.00 0.00 C ATOM 730 C CYS A 49 9.564 -0.157 -8.083 1.00 0.00 C ATOM 731 O CYS A 49 8.508 0.380 -8.354 1.00 0.00 O ATOM 732 CB CYS A 49 10.779 1.090 -6.280 1.00 0.00 C ATOM 733 SG CYS A 49 9.184 1.016 -5.414 1.00 0.00 S ATOM 0 H CYS A 49 11.583 1.921 -9.324 1.00 0.00 H new ATOM 0 HA CYS A 49 11.690 0.069 -7.994 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.483 0.456 -5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 49 11.152 2.112 -6.210 1.00 0.00 H new ATOM 738 N THR A 50 9.714 -1.457 -8.035 1.00 0.00 N ATOM 739 CA THR A 50 8.552 -2.343 -8.320 1.00 0.00 C ATOM 740 C THR A 50 7.678 -2.490 -7.083 1.00 0.00 C ATOM 741 O THR A 50 8.171 -2.748 -6.003 1.00 0.00 O ATOM 742 CB THR A 50 9.083 -3.726 -8.714 1.00 0.00 C ATOM 743 OG1 THR A 50 10.007 -3.486 -9.755 1.00 0.00 O ATOM 744 CG2 THR A 50 7.978 -4.578 -9.363 1.00 0.00 C ATOM 0 H THR A 50 10.586 -1.937 -7.812 1.00 0.00 H new ATOM 0 HA THR A 50 7.958 -1.909 -9.124 1.00 0.00 H new ATOM 0 HB THR A 50 9.483 -4.231 -7.835 1.00 0.00 H new ATOM 0 HG1 THR A 50 10.389 -4.337 -10.056 1.00 0.00 H new ATOM 0 HG21 THR A 50 8.382 -5.554 -9.633 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.157 -4.707 -8.658 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.611 -4.077 -10.259 1.00 0.00 H new ATOM 752 N ILE A 51 6.387 -2.326 -7.260 1.00 0.00 N ATOM 753 CA ILE A 51 5.453 -2.453 -6.094 1.00 0.00 C ATOM 754 C ILE A 51 4.857 -3.869 -6.028 1.00 0.00 C ATOM 755 O ILE A 51 4.526 -4.454 -7.034 1.00 0.00 O ATOM 756 CB ILE A 51 4.321 -1.354 -6.268 1.00 0.00 C ATOM 757 CG1 ILE A 51 4.240 -0.458 -5.014 1.00 0.00 C ATOM 758 CG2 ILE A 51 2.917 -2.006 -6.507 1.00 0.00 C ATOM 759 CD1 ILE A 51 3.720 -1.262 -3.806 1.00 0.00 C ATOM 0 H ILE A 51 5.943 -2.112 -8.153 1.00 0.00 H new ATOM 0 HA ILE A 51 5.984 -2.293 -5.156 1.00 0.00 H new ATOM 0 HB ILE A 51 4.588 -0.756 -7.139 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.225 -0.049 -4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.580 0.388 -5.207 1.00 0.00 H new ATOM 0 HG21 ILE A 51 2.167 -1.223 -6.622 1.00 0.00 H new ATOM 0 HG22 ILE A 51 2.948 -2.614 -7.411 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.658 -2.635 -5.655 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.670 -0.613 -2.932 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.726 -1.650 -4.028 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.396 -2.092 -3.603 1.00 0.00 H new ATOM 771 N ASP A 52 4.734 -4.359 -4.822 1.00 0.00 N ATOM 772 CA ASP A 52 4.170 -5.723 -4.586 1.00 0.00 C ATOM 773 C ASP A 52 4.598 -6.221 -3.216 1.00 0.00 C ATOM 774 O ASP A 52 5.702 -5.964 -2.779 1.00 0.00 O ATOM 775 CB ASP A 52 4.681 -6.721 -5.651 1.00 0.00 C ATOM 776 CG ASP A 52 6.146 -6.421 -5.978 1.00 0.00 C ATOM 777 OD1 ASP A 52 6.758 -5.755 -5.161 1.00 0.00 O ATOM 778 OD2 ASP A 52 6.569 -6.876 -7.029 1.00 0.00 O ATOM 0 H ASP A 52 5.006 -3.862 -3.974 1.00 0.00 H new ATOM 0 HA ASP A 52 3.084 -5.656 -4.647 1.00 0.00 H new ATOM 0 HB2 ASP A 52 4.582 -7.742 -5.283 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.074 -6.647 -6.554 1.00 0.00 H new ATOM 783 N LYS A 53 3.727 -6.949 -2.583 1.00 0.00 N ATOM 784 CA LYS A 53 4.049 -7.485 -1.229 1.00 0.00 C ATOM 785 C LYS A 53 2.906 -8.383 -0.725 1.00 0.00 C ATOM 786 O LYS A 53 2.525 -9.331 -1.385 1.00 0.00 O ATOM 787 CB LYS A 53 4.228 -6.284 -0.250 1.00 0.00 C ATOM 788 CG LYS A 53 4.973 -6.754 1.022 1.00 0.00 C ATOM 789 CD LYS A 53 6.479 -6.975 0.714 1.00 0.00 C ATOM 790 CE LYS A 53 7.290 -6.839 2.010 1.00 0.00 C ATOM 791 NZ LYS A 53 6.730 -7.724 3.071 1.00 0.00 N ATOM 0 H LYS A 53 2.805 -7.198 -2.941 1.00 0.00 H new ATOM 0 HA LYS A 53 4.963 -8.076 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.788 -5.486 -0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.255 -5.873 0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 53 4.862 -6.011 1.812 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.530 -7.680 1.390 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.631 -7.963 0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 53 6.822 -6.247 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.332 -7.100 1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 53 7.276 -5.803 2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 7.339 -7.684 3.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 5.773 -7.404 3.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 6.687 -8.702 2.720 1.00 0.00 H new ATOM 805 N ASN A 54 2.381 -8.067 0.438 1.00 0.00 N ATOM 806 CA ASN A 54 1.270 -8.881 1.004 1.00 0.00 C ATOM 807 C ASN A 54 0.331 -7.995 1.815 1.00 0.00 C ATOM 808 O ASN A 54 -0.783 -8.374 2.116 1.00 0.00 O ATOM 809 CB ASN A 54 1.877 -9.943 1.935 1.00 0.00 C ATOM 810 CG ASN A 54 0.753 -10.764 2.570 1.00 0.00 C ATOM 811 OD1 ASN A 54 0.927 -11.378 3.603 1.00 0.00 O ATOM 812 ND2 ASN A 54 -0.414 -10.800 1.986 1.00 0.00 N ATOM 0 H ASN A 54 2.678 -7.280 1.015 1.00 0.00 H new ATOM 0 HA ASN A 54 0.709 -9.348 0.195 1.00 0.00 H new ATOM 0 HB2 ASN A 54 2.546 -10.595 1.374 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.475 -9.464 2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.174 -11.342 2.398 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.566 -10.286 1.118 1.00 0.00 H new ATOM 819 N ARG A 55 0.806 -6.821 2.155 1.00 0.00 N ATOM 820 CA ARG A 55 -0.032 -5.883 2.946 1.00 0.00 C ATOM 821 C ARG A 55 0.422 -4.458 2.728 1.00 0.00 C ATOM 822 O ARG A 55 -0.029 -3.780 1.826 1.00 0.00 O ATOM 823 CB ARG A 55 0.117 -6.239 4.443 1.00 0.00 C ATOM 824 CG ARG A 55 -0.594 -7.571 4.725 1.00 0.00 C ATOM 825 CD ARG A 55 -0.820 -7.715 6.234 1.00 0.00 C ATOM 826 NE ARG A 55 0.355 -7.151 6.955 1.00 0.00 N ATOM 827 CZ ARG A 55 0.392 -7.208 8.259 1.00 0.00 C ATOM 828 NH1 ARG A 55 -0.399 -6.430 8.947 1.00 0.00 N ATOM 829 NH2 ARG A 55 1.219 -8.041 8.830 1.00 0.00 N ATOM 0 H ARG A 55 1.736 -6.478 1.917 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.072 -5.971 2.630 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.172 -6.314 4.707 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -0.310 -5.449 5.060 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.547 -7.606 4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 55 0.006 -8.402 4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -1.730 -7.193 6.530 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.955 -8.764 6.496 1.00 0.00 H new ATOM 0 HE ARG A 55 1.123 -6.725 6.436 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -1.032 -5.792 8.465 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -0.384 -6.461 9.966 1.00 0.00 H new ATOM 0 HH21 ARG A 55 1.822 -8.633 8.259 1.00 0.00 H new ATOM 0 HH22 ARG A 55 1.262 -8.100 9.847 1.00 0.00 H new ATOM 843 N ARG A 56 1.299 -4.041 3.554 1.00 0.00 N ATOM 844 CA ARG A 56 1.833 -2.651 3.451 1.00 0.00 C ATOM 845 C ARG A 56 3.227 -2.560 4.066 1.00 0.00 C ATOM 846 O ARG A 56 3.600 -1.542 4.615 1.00 0.00 O ATOM 847 CB ARG A 56 0.891 -1.710 4.220 1.00 0.00 C ATOM 848 CG ARG A 56 0.640 -2.281 5.617 1.00 0.00 C ATOM 849 CD ARG A 56 -0.163 -1.270 6.439 1.00 0.00 C ATOM 850 NE ARG A 56 -0.148 -1.689 7.871 1.00 0.00 N ATOM 851 CZ ARG A 56 -0.938 -2.650 8.267 1.00 0.00 C ATOM 852 NH1 ARG A 56 -0.754 -3.853 7.798 1.00 0.00 N ATOM 853 NH2 ARG A 56 -1.884 -2.375 9.123 1.00 0.00 N ATOM 0 H ARG A 56 1.688 -4.597 4.316 1.00 0.00 H new ATOM 0 HA ARG A 56 1.895 -2.370 2.400 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.332 -0.716 4.294 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -0.052 -1.602 3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 56 0.096 -3.223 5.545 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.588 -2.497 6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 56 0.266 -0.273 6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -1.188 -1.216 6.073 1.00 0.00 H new ATOM 0 HE ARG A 56 0.474 -1.228 8.535 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -0.002 -4.031 7.132 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -1.362 -4.615 8.097 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.996 -1.423 9.471 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -2.511 -3.112 9.444 1.00 0.00 H new ATOM 867 N LYS A 57 3.977 -3.634 3.962 1.00 0.00 N ATOM 868 CA LYS A 57 5.359 -3.638 4.535 1.00 0.00 C ATOM 869 C LYS A 57 6.397 -3.308 3.463 1.00 0.00 C ATOM 870 O LYS A 57 7.514 -3.781 3.511 1.00 0.00 O ATOM 871 CB LYS A 57 5.646 -5.045 5.087 1.00 0.00 C ATOM 872 CG LYS A 57 4.430 -5.533 5.886 1.00 0.00 C ATOM 873 CD LYS A 57 4.080 -4.498 6.966 1.00 0.00 C ATOM 874 CE LYS A 57 3.174 -5.146 8.016 1.00 0.00 C ATOM 875 NZ LYS A 57 2.713 -4.130 9.005 1.00 0.00 N ATOM 0 H LYS A 57 3.692 -4.502 3.508 1.00 0.00 H new ATOM 0 HA LYS A 57 5.422 -2.885 5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.858 -5.733 4.269 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.530 -5.025 5.724 1.00 0.00 H new ATOM 0 HG2 LYS A 57 3.580 -5.682 5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.647 -6.497 6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.990 -4.124 7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.579 -3.641 6.516 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.314 -5.605 7.529 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.713 -5.943 8.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.099 -4.586 9.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 3.537 -3.711 9.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.181 -3.384 8.514 1.00 0.00 H new ATOM 889 N SER A 58 6.003 -2.495 2.512 1.00 0.00 N ATOM 890 CA SER A 58 6.947 -2.108 1.414 1.00 0.00 C ATOM 891 C SER A 58 6.795 -0.628 1.093 1.00 0.00 C ATOM 892 O SER A 58 6.621 0.181 1.982 1.00 0.00 O ATOM 893 CB SER A 58 6.592 -2.927 0.161 1.00 0.00 C ATOM 894 OG SER A 58 5.382 -2.346 -0.302 1.00 0.00 O ATOM 0 H SER A 58 5.072 -2.084 2.448 1.00 0.00 H new ATOM 0 HA SER A 58 7.973 -2.302 1.727 1.00 0.00 H new ATOM 0 HB2 SER A 58 7.378 -2.864 -0.592 1.00 0.00 H new ATOM 0 HB3 SER A 58 6.462 -3.983 0.399 1.00 0.00 H new ATOM 0 HG SER A 58 5.083 -2.813 -1.110 1.00 0.00 H new ATOM 900 N CYS A 59 6.861 -0.287 -0.169 1.00 0.00 N ATOM 901 CA CYS A 59 6.717 1.141 -0.526 1.00 0.00 C ATOM 902 C CYS A 59 5.281 1.574 -0.307 1.00 0.00 C ATOM 903 O CYS A 59 4.393 1.183 -1.039 1.00 0.00 O ATOM 904 CB CYS A 59 7.102 1.329 -2.007 1.00 0.00 C ATOM 905 SG CYS A 59 7.647 2.980 -2.494 1.00 0.00 S ATOM 0 H CYS A 59 7.006 -0.928 -0.949 1.00 0.00 H new ATOM 0 HA CYS A 59 7.371 1.749 0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.898 0.623 -2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.242 1.059 -2.620 1.00 0.00 H new ATOM 910 N GLN A 60 5.070 2.378 0.704 1.00 0.00 N ATOM 911 CA GLN A 60 3.688 2.846 0.992 1.00 0.00 C ATOM 912 C GLN A 60 3.333 4.118 0.246 1.00 0.00 C ATOM 913 O GLN A 60 2.469 4.853 0.674 1.00 0.00 O ATOM 914 CB GLN A 60 3.566 3.090 2.518 1.00 0.00 C ATOM 915 CG GLN A 60 3.312 1.754 3.224 1.00 0.00 C ATOM 916 CD GLN A 60 3.534 1.924 4.729 1.00 0.00 C ATOM 917 OE1 GLN A 60 2.788 1.412 5.539 1.00 0.00 O ATOM 918 NE2 GLN A 60 4.547 2.634 5.144 1.00 0.00 N ATOM 0 H GLN A 60 5.791 2.726 1.336 1.00 0.00 H new ATOM 0 HA GLN A 60 2.993 2.077 0.655 1.00 0.00 H new ATOM 0 HB2 GLN A 60 4.479 3.548 2.899 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.751 3.784 2.723 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.294 1.416 3.031 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.982 0.989 2.831 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.177 3.067 4.469 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.709 2.756 6.144 1.00 0.00 H new ATOM 927 N ALA A 61 4.015 4.380 -0.847 1.00 0.00 N ATOM 928 CA ALA A 61 3.697 5.620 -1.630 1.00 0.00 C ATOM 929 C ALA A 61 3.480 5.246 -3.062 1.00 0.00 C ATOM 930 O ALA A 61 2.589 5.754 -3.712 1.00 0.00 O ATOM 931 CB ALA A 61 4.822 6.662 -1.517 1.00 0.00 C ATOM 0 H ALA A 61 4.765 3.801 -1.225 1.00 0.00 H new ATOM 0 HA ALA A 61 2.793 6.071 -1.220 1.00 0.00 H new ATOM 0 HB1 ALA A 61 4.558 7.547 -2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.957 6.940 -0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.750 6.239 -1.903 1.00 0.00 H new ATOM 937 N CYS A 62 4.291 4.364 -3.545 1.00 0.00 N ATOM 938 CA CYS A 62 4.127 3.951 -4.933 1.00 0.00 C ATOM 939 C CYS A 62 2.862 3.128 -5.017 1.00 0.00 C ATOM 940 O CYS A 62 2.233 3.075 -6.041 1.00 0.00 O ATOM 941 CB CYS A 62 5.342 3.088 -5.352 1.00 0.00 C ATOM 942 SG CYS A 62 6.836 3.951 -5.892 1.00 0.00 S ATOM 0 H CYS A 62 5.054 3.918 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 62 4.063 4.815 -5.594 1.00 0.00 H new ATOM 0 HB2 CYS A 62 5.608 2.451 -4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 62 5.024 2.430 -6.160 1.00 0.00 H new ATOM 947 N ARG A 63 2.495 2.498 -3.909 1.00 0.00 N ATOM 948 CA ARG A 63 1.266 1.685 -3.939 1.00 0.00 C ATOM 949 C ARG A 63 0.106 2.573 -4.298 1.00 0.00 C ATOM 950 O ARG A 63 -0.690 2.251 -5.156 1.00 0.00 O ATOM 951 CB ARG A 63 1.041 1.083 -2.537 1.00 0.00 C ATOM 952 CG ARG A 63 -0.344 0.414 -2.475 1.00 0.00 C ATOM 953 CD ARG A 63 -0.387 -0.568 -1.293 1.00 0.00 C ATOM 954 NE ARG A 63 0.239 -1.861 -1.720 1.00 0.00 N ATOM 955 CZ ARG A 63 0.836 -2.618 -0.834 1.00 0.00 C ATOM 956 NH1 ARG A 63 1.732 -2.082 -0.049 1.00 0.00 N ATOM 957 NH2 ARG A 63 0.520 -3.881 -0.767 1.00 0.00 N ATOM 0 H ARG A 63 2.992 2.523 -3.019 1.00 0.00 H new ATOM 0 HA ARG A 63 1.354 0.885 -4.674 1.00 0.00 H new ATOM 0 HB2 ARG A 63 1.819 0.352 -2.316 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.112 1.864 -1.780 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.120 1.171 -2.361 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -0.547 -0.113 -3.407 1.00 0.00 H new ATOM 0 HD2 ARG A 63 0.147 -0.154 -0.438 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.417 -0.733 -0.976 1.00 0.00 H new ATOM 0 HE ARG A 63 0.200 -2.150 -2.697 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.956 -1.090 -0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.208 -2.655 0.648 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -0.183 -4.265 -1.399 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.975 -4.485 -0.083 1.00 0.00 H new ATOM 971 N LEU A 64 0.025 3.683 -3.632 1.00 0.00 N ATOM 972 CA LEU A 64 -1.070 4.615 -3.916 1.00 0.00 C ATOM 973 C LEU A 64 -1.060 4.980 -5.369 1.00 0.00 C ATOM 974 O LEU A 64 -1.963 4.656 -6.109 1.00 0.00 O ATOM 975 CB LEU A 64 -0.825 5.901 -3.120 1.00 0.00 C ATOM 976 CG LEU A 64 -1.995 6.890 -3.321 1.00 0.00 C ATOM 977 CD1 LEU A 64 -3.328 6.229 -2.867 1.00 0.00 C ATOM 978 CD2 LEU A 64 -1.726 8.142 -2.454 1.00 0.00 C ATOM 0 H LEU A 64 0.675 3.979 -2.903 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.019 4.150 -3.649 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.717 5.666 -2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.109 6.363 -3.441 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.075 7.163 -4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.150 6.931 -3.011 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.509 5.332 -3.459 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.260 5.961 -1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.541 8.854 -2.581 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.658 7.851 -1.406 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.789 8.604 -2.763 1.00 0.00 H new ATOM 990 N ARG A 65 -0.017 5.660 -5.756 1.00 0.00 N ATOM 991 CA ARG A 65 0.105 6.077 -7.160 1.00 0.00 C ATOM 992 C ARG A 65 -0.234 4.920 -8.081 1.00 0.00 C ATOM 993 O ARG A 65 -0.945 5.092 -9.053 1.00 0.00 O ATOM 994 CB ARG A 65 1.575 6.524 -7.400 1.00 0.00 C ATOM 995 CG ARG A 65 1.744 8.004 -6.983 1.00 0.00 C ATOM 996 CD ARG A 65 0.932 8.942 -7.920 1.00 0.00 C ATOM 997 NE ARG A 65 0.801 8.323 -9.275 1.00 0.00 N ATOM 998 CZ ARG A 65 1.804 8.396 -10.113 1.00 0.00 C ATOM 999 NH1 ARG A 65 2.305 9.567 -10.395 1.00 0.00 N ATOM 1000 NH2 ARG A 65 2.268 7.295 -10.638 1.00 0.00 N ATOM 0 H ARG A 65 0.754 5.941 -5.150 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.584 6.895 -7.369 1.00 0.00 H new ATOM 0 HB2 ARG A 65 2.255 5.894 -6.826 1.00 0.00 H new ATOM 0 HB3 ARG A 65 1.836 6.400 -8.451 1.00 0.00 H new ATOM 0 HG2 ARG A 65 1.412 8.136 -5.953 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.799 8.277 -7.015 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -0.056 9.125 -7.498 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.429 9.909 -7.999 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.061 7.849 -9.544 1.00 0.00 H new ATOM 0 HH11 ARG A 65 1.915 10.406 -9.965 1.00 0.00 H new ATOM 0 HH12 ARG A 65 3.087 9.644 -11.046 1.00 0.00 H new ATOM 0 HH21 ARG A 65 1.850 6.398 -10.393 1.00 0.00 H new ATOM 0 HH22 ARG A 65 3.049 7.332 -11.293 1.00 0.00 H new ATOM 1014 N LYS A 66 0.270 3.754 -7.773 1.00 0.00 N ATOM 1015 CA LYS A 66 -0.047 2.623 -8.643 1.00 0.00 C ATOM 1016 C LYS A 66 -1.528 2.395 -8.570 1.00 0.00 C ATOM 1017 O LYS A 66 -2.153 2.083 -9.555 1.00 0.00 O ATOM 1018 CB LYS A 66 0.719 1.344 -8.162 1.00 0.00 C ATOM 1019 CG LYS A 66 1.975 1.130 -9.028 1.00 0.00 C ATOM 1020 CD LYS A 66 2.981 2.252 -8.760 1.00 0.00 C ATOM 1021 CE LYS A 66 4.056 2.234 -9.850 1.00 0.00 C ATOM 1022 NZ LYS A 66 5.181 3.140 -9.484 1.00 0.00 N ATOM 0 H LYS A 66 0.871 3.554 -6.974 1.00 0.00 H new ATOM 0 HA LYS A 66 0.256 2.833 -9.669 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.002 1.451 -7.115 1.00 0.00 H new ATOM 0 HB3 LYS A 66 0.068 0.473 -8.229 1.00 0.00 H new ATOM 0 HG2 LYS A 66 2.425 0.163 -8.802 1.00 0.00 H new ATOM 0 HG3 LYS A 66 1.703 1.116 -10.083 1.00 0.00 H new ATOM 0 HD2 LYS A 66 2.474 3.217 -8.749 1.00 0.00 H new ATOM 0 HD3 LYS A 66 3.438 2.121 -7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 66 4.428 1.219 -9.986 1.00 0.00 H new ATOM 0 HE3 LYS A 66 3.624 2.546 -10.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 5.903 3.117 -10.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 4.824 4.111 -9.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 5.603 2.825 -8.587 1.00 0.00 H new ATOM 1036 N CYS A 67 -2.084 2.584 -7.396 1.00 0.00 N ATOM 1037 CA CYS A 67 -3.519 2.376 -7.275 1.00 0.00 C ATOM 1038 C CYS A 67 -4.237 3.394 -8.127 1.00 0.00 C ATOM 1039 O CYS A 67 -5.188 3.091 -8.768 1.00 0.00 O ATOM 1040 CB CYS A 67 -3.926 2.496 -5.798 1.00 0.00 C ATOM 1041 SG CYS A 67 -4.627 1.013 -5.051 1.00 0.00 S ATOM 0 H CYS A 67 -1.598 2.868 -6.545 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.792 1.380 -7.624 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.048 2.789 -5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.652 3.304 -5.706 1.00 0.00 H new ATOM 0 HG CYS A 67 -5.861 1.240 -4.712 1.00 0.00 H new ATOM 1047 N TYR A 68 -3.788 4.599 -8.103 1.00 0.00 N ATOM 1048 CA TYR A 68 -4.483 5.590 -8.940 1.00 0.00 C ATOM 1049 C TYR A 68 -4.188 5.235 -10.384 1.00 0.00 C ATOM 1050 O TYR A 68 -4.957 5.534 -11.276 1.00 0.00 O ATOM 1051 CB TYR A 68 -3.925 7.007 -8.649 1.00 0.00 C ATOM 1052 CG TYR A 68 -4.283 7.532 -7.210 1.00 0.00 C ATOM 1053 CD1 TYR A 68 -5.532 7.299 -6.614 1.00 0.00 C ATOM 1054 CD2 TYR A 68 -3.375 8.348 -6.535 1.00 0.00 C ATOM 1055 CE1 TYR A 68 -5.849 7.873 -5.391 1.00 0.00 C ATOM 1056 CE2 TYR A 68 -3.713 8.930 -5.319 1.00 0.00 C ATOM 1057 CZ TYR A 68 -4.938 8.693 -4.743 1.00 0.00 C ATOM 1058 OH TYR A 68 -5.237 9.248 -3.529 1.00 0.00 O ATOM 0 H TYR A 68 -2.994 4.937 -7.559 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.554 5.583 -8.736 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.841 6.994 -8.765 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.316 7.704 -9.390 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.253 6.667 -7.112 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.400 8.529 -6.962 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.812 7.680 -4.941 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.005 9.576 -4.821 1.00 0.00 H new ATOM 0 HH TYR A 68 -6.106 9.699 -3.580 1.00 0.00 H new ATOM 1068 N GLU A 69 -3.061 4.592 -10.586 1.00 0.00 N ATOM 1069 CA GLU A 69 -2.683 4.194 -11.960 1.00 0.00 C ATOM 1070 C GLU A 69 -3.573 3.071 -12.429 1.00 0.00 C ATOM 1071 O GLU A 69 -3.912 2.964 -13.590 1.00 0.00 O ATOM 1072 CB GLU A 69 -1.217 3.719 -11.944 1.00 0.00 C ATOM 1073 CG GLU A 69 -0.632 3.827 -13.355 1.00 0.00 C ATOM 1074 CD GLU A 69 -0.418 5.302 -13.702 1.00 0.00 C ATOM 1075 OE1 GLU A 69 0.612 5.810 -13.290 1.00 0.00 O ATOM 1076 OE2 GLU A 69 -1.296 5.838 -14.357 1.00 0.00 O ATOM 0 H GLU A 69 -2.397 4.332 -9.857 1.00 0.00 H new ATOM 0 HA GLU A 69 -2.797 5.040 -12.638 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -0.635 4.325 -11.250 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.161 2.689 -11.593 1.00 0.00 H new ATOM 0 HG2 GLU A 69 0.313 3.287 -13.411 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -1.306 3.366 -14.077 1.00 0.00 H new ATOM 1083 N VAL A 70 -3.924 2.263 -11.504 1.00 0.00 N ATOM 1084 CA VAL A 70 -4.810 1.098 -11.817 1.00 0.00 C ATOM 1085 C VAL A 70 -6.030 1.607 -12.525 1.00 0.00 C ATOM 1086 O VAL A 70 -6.570 0.989 -13.421 1.00 0.00 O ATOM 1087 CB VAL A 70 -5.291 0.465 -10.464 1.00 0.00 C ATOM 1088 CG1 VAL A 70 -6.578 -0.366 -10.668 1.00 0.00 C ATOM 1089 CG2 VAL A 70 -4.235 -0.430 -9.834 1.00 0.00 C ATOM 0 H VAL A 70 -3.643 2.342 -10.527 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.273 0.371 -12.426 1.00 0.00 H new ATOM 0 HB VAL A 70 -5.486 1.302 -9.793 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.890 -0.794 -9.715 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.369 0.277 -11.053 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -6.384 -1.169 -11.380 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -4.618 -0.843 -8.901 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.992 -1.243 -10.518 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.337 0.154 -9.631 1.00 0.00 H new ATOM 1099 N GLY A 71 -6.423 2.738 -12.085 1.00 0.00 N ATOM 1100 CA GLY A 71 -7.620 3.406 -12.655 1.00 0.00 C ATOM 1101 C GLY A 71 -8.832 3.009 -11.810 1.00 0.00 C ATOM 1102 O GLY A 71 -9.857 2.619 -12.333 1.00 0.00 O ATOM 0 H GLY A 71 -5.963 3.254 -11.335 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.491 4.488 -12.650 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.765 3.107 -13.693 1.00 0.00 H new ATOM 1106 N MET A 72 -8.679 3.122 -10.496 1.00 0.00 N ATOM 1107 CA MET A 72 -9.823 2.749 -9.569 1.00 0.00 C ATOM 1108 C MET A 72 -10.434 3.998 -8.960 1.00 0.00 C ATOM 1109 O MET A 72 -10.170 5.107 -9.377 1.00 0.00 O ATOM 1110 CB MET A 72 -9.298 1.834 -8.367 1.00 0.00 C ATOM 1111 CG MET A 72 -7.780 1.970 -8.162 1.00 0.00 C ATOM 1112 SD MET A 72 -7.149 1.919 -6.479 1.00 0.00 S ATOM 1113 CE MET A 72 -7.839 0.319 -6.076 1.00 0.00 C ATOM 0 H MET A 72 -7.831 3.449 -10.033 1.00 0.00 H new ATOM 0 HA MET A 72 -10.562 2.208 -10.160 1.00 0.00 H new ATOM 0 HB2 MET A 72 -9.814 2.111 -7.448 1.00 0.00 H new ATOM 0 HB3 MET A 72 -9.545 0.792 -8.570 1.00 0.00 H new ATOM 0 HG2 MET A 72 -7.294 1.173 -8.725 1.00 0.00 H new ATOM 0 HG3 MET A 72 -7.466 2.913 -8.608 1.00 0.00 H new ATOM 0 HE1 MET A 72 -8.423 0.395 -5.158 1.00 0.00 H new ATOM 0 HE2 MET A 72 -8.483 -0.015 -6.889 1.00 0.00 H new ATOM 0 HE3 MET A 72 -7.032 -0.400 -5.934 1.00 0.00 H new ATOM 1123 N MET A 73 -11.240 3.772 -7.986 1.00 0.00 N ATOM 1124 CA MET A 73 -11.900 4.866 -7.297 1.00 0.00 C ATOM 1125 C MET A 73 -12.579 4.314 -6.083 1.00 0.00 C ATOM 1126 O MET A 73 -13.314 3.351 -6.169 1.00 0.00 O ATOM 1127 CB MET A 73 -12.939 5.522 -8.220 1.00 0.00 C ATOM 1128 CG MET A 73 -13.963 4.476 -8.692 1.00 0.00 C ATOM 1129 SD MET A 73 -14.974 4.900 -10.132 1.00 0.00 S ATOM 1130 CE MET A 73 -16.223 3.607 -9.920 1.00 0.00 C ATOM 0 H MET A 73 -11.471 2.843 -7.634 1.00 0.00 H new ATOM 0 HA MET A 73 -11.168 5.621 -7.011 1.00 0.00 H new ATOM 0 HB2 MET A 73 -13.448 6.328 -7.692 1.00 0.00 H new ATOM 0 HB3 MET A 73 -12.441 5.969 -9.081 1.00 0.00 H new ATOM 0 HG2 MET A 73 -13.426 3.554 -8.916 1.00 0.00 H new ATOM 0 HG3 MET A 73 -14.633 4.260 -7.860 1.00 0.00 H new ATOM 0 HE1 MET A 73 -16.963 3.682 -10.717 1.00 0.00 H new ATOM 0 HE2 MET A 73 -15.744 2.629 -9.961 1.00 0.00 H new ATOM 0 HE3 MET A 73 -16.715 3.731 -8.955 1.00 0.00 H new ATOM 1140 N LYS A 74 -12.288 4.911 -4.964 1.00 0.00 N ATOM 1141 CA LYS A 74 -12.893 4.458 -3.681 1.00 0.00 C ATOM 1142 C LYS A 74 -14.283 3.848 -3.879 1.00 0.00 C ATOM 1143 O LYS A 74 -14.661 2.916 -3.198 1.00 0.00 O ATOM 1144 CB LYS A 74 -13.035 5.671 -2.750 1.00 0.00 C ATOM 1145 CG LYS A 74 -13.574 5.211 -1.389 1.00 0.00 C ATOM 1146 CD LYS A 74 -13.600 6.402 -0.429 1.00 0.00 C ATOM 1147 CE LYS A 74 -14.417 6.030 0.809 1.00 0.00 C ATOM 1148 NZ LYS A 74 -15.867 5.944 0.472 1.00 0.00 N ATOM 0 H LYS A 74 -11.650 5.702 -4.881 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.240 3.694 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -12.070 6.161 -2.624 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -13.710 6.405 -3.191 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -14.576 4.798 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -12.946 4.417 -0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -12.585 6.675 -0.141 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -14.037 7.271 -0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -14.073 5.075 1.206 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -14.263 6.774 1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -16.432 6.064 1.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -16.111 6.693 -0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -16.071 5.015 0.051 1.00 0.00 H new ATOM 1162 N GLY A 75 -15.010 4.393 -4.813 1.00 0.00 N ATOM 1163 CA GLY A 75 -16.380 3.867 -5.082 1.00 0.00 C ATOM 1164 C GLY A 75 -17.374 4.421 -4.059 1.00 0.00 C ATOM 1165 O GLY A 75 -17.569 3.738 -3.067 1.00 0.00 O ATOM 1166 OXT GLY A 75 -17.882 5.498 -4.328 1.00 0.00 O ATOM 0 H GLY A 75 -14.719 5.175 -5.399 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.692 4.145 -6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -16.373 2.778 -5.039 1.00 0.00 H new TER 1170 GLY A 75 HETATM 1171 ZN ZN A 98 -3.264 -4.351 -4.865 1.00 0.00 ZN HETATM 1172 ZN ZN A 99 8.525 3.071 -4.612 1.00 0.00 ZN