USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 469 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 14 TYR OH : rot -22:sc= 1.22 USER MOD Set 1.2: A 23 TYR OH : rot 108:sc= 1.74! USER MOD Single : A 1 ALA N :NH3+ -137:sc= 0.0474 (180deg=-0.012) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -135:sc= 0.409 (180deg=-0.108) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 11 ASN : amide:sc= -7.48! C(o=-7.5!,f=-2.8!) USER MOD Single : A 21 SER OG : rot -170:sc= -0.086 USER MOD Single : A 22 SER OG : rot 63:sc= 0.852 USER MOD Single : A 25 ASN : amide:sc= -6.29! K(o=-6.3!,f=-1.1) USER MOD Single : A 29 THR OG1 : rot 86:sc= 0.655 USER MOD Single : A 30 LYS NZ :NH3+ -131:sc= 0.869 (180deg=-1.29) USER MOD Single : A 31 ASN : amide:sc=-0.00211 K(o=-0.0021,f=-1.5!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -1.48 K(o=-1.5,f=-2.8) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -10.5! C(o=-10!,f=-26!) USER MOD Single : A 56 ASN : amide:sc= -1.17 K(o=-1.2,f=-4!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.730 10.116 3.455 1.00 0.00 N ATOM 2 CA ALA A 1 -3.832 9.443 4.201 1.00 0.00 C ATOM 3 C ALA A 1 -3.293 8.184 4.878 1.00 0.00 C ATOM 4 O ALA A 1 -2.126 8.095 5.204 1.00 0.00 O ATOM 5 CB ALA A 1 -4.949 9.062 3.228 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.778 11.142 3.616 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.814 9.756 3.790 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.829 9.920 2.438 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.226 10.122 4.957 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.754 8.570 3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.333 9.961 2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.556 8.383 2.471 1.00 0.00 H new ATOM 13 N ARG A 2 -4.136 7.210 5.092 1.00 0.00 N ATOM 14 CA ARG A 2 -3.681 5.952 5.750 1.00 0.00 C ATOM 15 C ARG A 2 -4.016 4.757 4.855 1.00 0.00 C ATOM 16 O ARG A 2 -5.130 4.612 4.391 1.00 0.00 O ATOM 17 CB ARG A 2 -4.399 5.793 7.091 1.00 0.00 C ATOM 18 CG ARG A 2 -3.892 4.533 7.795 1.00 0.00 C ATOM 19 CD ARG A 2 -4.646 4.343 9.111 1.00 0.00 C ATOM 20 NE ARG A 2 -6.072 4.020 8.825 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.391 2.853 8.336 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.462 1.969 8.099 1.00 0.00 N ATOM 23 NH2 ARG A 2 -7.640 2.571 8.085 1.00 0.00 N ATOM 0 H ARG A 2 -5.124 7.232 4.838 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.604 5.997 5.912 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.222 6.668 7.716 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.476 5.726 6.934 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.035 3.663 7.154 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.822 4.616 7.986 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.190 3.541 9.691 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.581 5.249 9.714 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.799 4.711 9.011 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.486 2.190 8.296 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.712 1.057 7.717 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.366 3.263 8.271 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.890 1.659 7.703 1.00 0.00 H new ATOM 37 N ASP A 3 -3.065 3.895 4.616 1.00 0.00 N ATOM 38 CA ASP A 3 -3.339 2.710 3.760 1.00 0.00 C ATOM 39 C ASP A 3 -3.576 1.495 4.651 1.00 0.00 C ATOM 40 O ASP A 3 -2.962 1.351 5.691 1.00 0.00 O ATOM 41 CB ASP A 3 -2.141 2.431 2.854 1.00 0.00 C ATOM 42 CG ASP A 3 -1.881 3.643 1.958 1.00 0.00 C ATOM 43 OD1 ASP A 3 -2.782 4.454 1.814 1.00 0.00 O ATOM 44 OD2 ASP A 3 -0.784 3.742 1.432 1.00 0.00 O ATOM 0 H ASP A 3 -2.113 3.961 4.976 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.218 2.907 3.147 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.259 2.216 3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.332 1.549 2.243 1.00 0.00 H new ATOM 49 N ALA A 4 -4.451 0.615 4.248 1.00 0.00 N ATOM 50 CA ALA A 4 -4.722 -0.596 5.065 1.00 0.00 C ATOM 51 C ALA A 4 -4.135 -1.817 4.358 1.00 0.00 C ATOM 52 O ALA A 4 -3.025 -2.228 4.624 1.00 0.00 O ATOM 53 CB ALA A 4 -6.233 -0.776 5.228 1.00 0.00 C ATOM 0 H ALA A 4 -4.990 0.685 3.385 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.265 -0.486 6.049 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.431 -1.665 5.827 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.652 0.098 5.726 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.694 -0.890 4.247 1.00 0.00 H new ATOM 59 N TYR A 5 -4.869 -2.397 3.454 1.00 0.00 N ATOM 60 CA TYR A 5 -4.350 -3.589 2.729 1.00 0.00 C ATOM 61 C TYR A 5 -3.816 -3.158 1.363 1.00 0.00 C ATOM 62 O TYR A 5 -2.931 -3.775 0.802 1.00 0.00 O ATOM 63 CB TYR A 5 -5.488 -4.588 2.526 1.00 0.00 C ATOM 64 CG TYR A 5 -6.270 -4.729 3.807 1.00 0.00 C ATOM 65 CD1 TYR A 5 -5.803 -5.568 4.826 1.00 0.00 C ATOM 66 CD2 TYR A 5 -7.466 -4.021 3.975 1.00 0.00 C ATOM 67 CE1 TYR A 5 -6.532 -5.697 6.014 1.00 0.00 C ATOM 68 CE2 TYR A 5 -8.195 -4.150 5.163 1.00 0.00 C ATOM 69 CZ TYR A 5 -7.729 -4.988 6.182 1.00 0.00 C ATOM 70 OH TYR A 5 -8.448 -5.116 7.353 1.00 0.00 O ATOM 0 H TYR A 5 -5.806 -2.098 3.185 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.550 -4.050 3.309 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.143 -4.250 1.723 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.087 -5.556 2.224 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.881 -6.115 4.696 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.826 -3.375 3.188 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.172 -6.343 6.801 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.117 -3.603 5.293 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.251 -4.556 7.307 1.00 0.00 H new ATOM 80 N ILE A 6 -4.361 -2.104 0.823 1.00 0.00 N ATOM 81 CA ILE A 6 -3.915 -1.624 -0.510 1.00 0.00 C ATOM 82 C ILE A 6 -3.022 -0.394 -0.356 1.00 0.00 C ATOM 83 O ILE A 6 -3.276 0.471 0.457 1.00 0.00 O ATOM 84 CB ILE A 6 -5.146 -1.262 -1.339 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.008 -2.511 -1.528 1.00 0.00 C ATOM 86 CG2 ILE A 6 -4.708 -0.721 -2.698 1.00 0.00 C ATOM 87 CD1 ILE A 6 -7.318 -2.132 -2.217 1.00 0.00 C ATOM 0 H ILE A 6 -5.102 -1.551 1.254 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.345 -2.409 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.725 -0.496 -0.823 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.471 -3.248 -2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.214 -2.972 -0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.588 -0.463 -3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.094 0.168 -2.555 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.129 -1.481 -3.223 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.930 -3.024 -2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.857 -1.411 -1.603 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.103 -1.691 -3.190 1.00 0.00 H new ATOM 99 N ALA A 7 -1.977 -0.312 -1.136 1.00 0.00 N ATOM 100 CA ALA A 7 -1.065 0.861 -1.042 1.00 0.00 C ATOM 101 C ALA A 7 -1.297 1.772 -2.245 1.00 0.00 C ATOM 102 O ALA A 7 -0.767 2.863 -2.327 1.00 0.00 O ATOM 103 CB ALA A 7 0.386 0.378 -1.038 1.00 0.00 C ATOM 0 H ALA A 7 -1.717 -1.008 -1.834 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.265 1.411 -0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.055 1.236 -0.969 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.549 -0.278 -0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.590 -0.168 -1.959 1.00 0.00 H new ATOM 109 N LYS A 8 -2.084 1.321 -3.180 1.00 0.00 N ATOM 110 CA LYS A 8 -2.365 2.134 -4.391 1.00 0.00 C ATOM 111 C LYS A 8 -3.885 2.263 -4.560 1.00 0.00 C ATOM 112 O LYS A 8 -4.513 1.445 -5.201 1.00 0.00 O ATOM 113 CB LYS A 8 -1.761 1.430 -5.611 1.00 0.00 C ATOM 114 CG LYS A 8 -0.567 0.582 -5.161 1.00 0.00 C ATOM 115 CD LYS A 8 0.398 0.378 -6.331 1.00 0.00 C ATOM 116 CE LYS A 8 -0.257 -0.504 -7.394 1.00 0.00 C ATOM 117 NZ LYS A 8 0.641 -1.650 -7.712 1.00 0.00 N ATOM 0 H LYS A 8 -2.549 0.413 -3.155 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.927 3.127 -4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.510 0.800 -6.091 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.443 2.165 -6.350 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.052 1.073 -4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.914 -0.383 -4.792 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.670 1.341 -6.762 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.319 -0.085 -5.978 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.219 -0.871 -7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.454 0.078 -8.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.690 -1.777 -8.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.593 -1.458 -7.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.267 -2.516 -7.274 1.00 0.00 H new ATOM 131 N PRO A 9 -4.480 3.274 -3.974 1.00 0.00 N ATOM 132 CA PRO A 9 -5.952 3.487 -4.056 1.00 0.00 C ATOM 133 C PRO A 9 -6.477 3.346 -5.485 1.00 0.00 C ATOM 134 O PRO A 9 -7.614 2.979 -5.705 1.00 0.00 O ATOM 135 CB PRO A 9 -6.143 4.915 -3.546 1.00 0.00 C ATOM 136 CG PRO A 9 -4.983 5.164 -2.640 1.00 0.00 C ATOM 137 CD PRO A 9 -3.821 4.323 -3.175 1.00 0.00 C ATOM 0 HA PRO A 9 -6.503 2.746 -3.477 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.160 5.629 -4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.088 5.020 -3.014 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.722 6.222 -2.627 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.225 4.883 -1.615 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.142 4.921 -3.783 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.231 3.896 -2.364 1.00 0.00 H new ATOM 145 N HIS A 10 -5.656 3.621 -6.458 1.00 0.00 N ATOM 146 CA HIS A 10 -6.110 3.483 -7.866 1.00 0.00 C ATOM 147 C HIS A 10 -5.904 2.035 -8.313 1.00 0.00 C ATOM 148 O HIS A 10 -6.501 1.575 -9.265 1.00 0.00 O ATOM 149 CB HIS A 10 -5.294 4.418 -8.762 1.00 0.00 C ATOM 150 CG HIS A 10 -5.552 5.845 -8.364 1.00 0.00 C ATOM 151 ND1 HIS A 10 -4.756 6.513 -7.444 1.00 0.00 N ATOM 152 CD2 HIS A 10 -6.515 6.745 -8.752 1.00 0.00 C ATOM 153 CE1 HIS A 10 -5.249 7.758 -7.310 1.00 0.00 C ATOM 154 NE2 HIS A 10 -6.318 7.949 -8.085 1.00 0.00 N ATOM 0 H HIS A 10 -4.693 3.935 -6.339 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.165 3.746 -7.942 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.232 4.190 -8.672 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.565 4.266 -9.807 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.303 6.548 -9.464 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.831 8.509 -6.656 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.874 8.800 -8.170 1.00 0.00 H new ATOM 163 N ASN A 11 -5.055 1.314 -7.628 1.00 0.00 N ATOM 164 CA ASN A 11 -4.800 -0.104 -8.007 1.00 0.00 C ATOM 165 C ASN A 11 -4.661 -0.963 -6.743 1.00 0.00 C ATOM 166 O ASN A 11 -5.243 -0.675 -5.718 1.00 0.00 O ATOM 167 CB ASN A 11 -3.517 -0.180 -8.835 1.00 0.00 C ATOM 168 CG ASN A 11 -3.704 0.605 -10.135 1.00 0.00 C ATOM 169 OD1 ASN A 11 -3.588 0.054 -11.212 1.00 0.00 O ATOM 170 ND2 ASN A 11 -3.994 1.875 -10.077 1.00 0.00 N ATOM 0 H ASN A 11 -4.527 1.648 -6.822 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.635 -0.481 -8.598 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.680 0.228 -8.268 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.275 -1.219 -9.056 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.124 2.408 -10.937 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.091 2.335 -9.172 1.00 0.00 H new ATOM 177 N CYS A 12 -3.896 -2.022 -6.813 1.00 0.00 N ATOM 178 CA CYS A 12 -3.721 -2.906 -5.626 1.00 0.00 C ATOM 179 C CYS A 12 -2.264 -3.369 -5.540 1.00 0.00 C ATOM 180 O CYS A 12 -1.452 -3.049 -6.383 1.00 0.00 O ATOM 181 CB CYS A 12 -4.634 -4.123 -5.763 1.00 0.00 C ATOM 182 SG CYS A 12 -6.355 -3.618 -5.514 1.00 0.00 S ATOM 0 H CYS A 12 -3.384 -2.312 -7.646 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.979 -2.355 -4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.515 -4.571 -6.749 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.357 -4.883 -5.032 1.00 0.00 H new ATOM 187 N VAL A 13 -1.927 -4.130 -4.533 1.00 0.00 N ATOM 188 CA VAL A 13 -0.523 -4.613 -4.408 1.00 0.00 C ATOM 189 C VAL A 13 -0.442 -6.059 -4.899 1.00 0.00 C ATOM 190 O VAL A 13 -1.196 -6.912 -4.476 1.00 0.00 O ATOM 191 CB VAL A 13 -0.087 -4.549 -2.942 1.00 0.00 C ATOM 192 CG1 VAL A 13 1.385 -4.952 -2.829 1.00 0.00 C ATOM 193 CG2 VAL A 13 -0.264 -3.121 -2.421 1.00 0.00 C ATOM 0 H VAL A 13 -2.561 -4.436 -3.795 1.00 0.00 H new ATOM 0 HA VAL A 13 0.134 -3.983 -5.008 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.697 -5.232 -2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.696 -4.906 -1.785 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.514 -5.968 -3.202 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.996 -4.269 -3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.046 -3.074 -1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.347 -2.440 -3.012 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.312 -2.831 -2.502 1.00 0.00 H new ATOM 203 N TYR A 14 0.468 -6.342 -5.792 1.00 0.00 N ATOM 204 CA TYR A 14 0.595 -7.733 -6.309 1.00 0.00 C ATOM 205 C TYR A 14 1.106 -8.647 -5.195 1.00 0.00 C ATOM 206 O TYR A 14 0.728 -9.797 -5.102 1.00 0.00 O ATOM 207 CB TYR A 14 1.569 -7.757 -7.490 1.00 0.00 C ATOM 208 CG TYR A 14 2.985 -7.598 -6.989 1.00 0.00 C ATOM 209 CD1 TYR A 14 3.503 -6.320 -6.752 1.00 0.00 C ATOM 210 CD2 TYR A 14 3.780 -8.729 -6.769 1.00 0.00 C ATOM 211 CE1 TYR A 14 4.817 -6.172 -6.292 1.00 0.00 C ATOM 212 CE2 TYR A 14 5.094 -8.581 -6.310 1.00 0.00 C ATOM 213 CZ TYR A 14 5.613 -7.302 -6.071 1.00 0.00 C ATOM 214 OH TYR A 14 6.909 -7.157 -5.619 1.00 0.00 O ATOM 0 H TYR A 14 1.128 -5.670 -6.185 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.380 -8.086 -6.644 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.470 -8.695 -8.036 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.328 -6.955 -8.188 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.889 -5.448 -6.924 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.380 -9.715 -6.953 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.217 -5.186 -6.108 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.708 -9.453 -6.140 1.00 0.00 H new ATOM 0 HH TYR A 14 7.232 -6.257 -5.834 1.00 0.00 H new ATOM 224 N GLU A 15 1.956 -8.143 -4.343 1.00 0.00 N ATOM 225 CA GLU A 15 2.481 -8.986 -3.233 1.00 0.00 C ATOM 226 C GLU A 15 3.294 -8.120 -2.275 1.00 0.00 C ATOM 227 O GLU A 15 4.477 -7.916 -2.467 1.00 0.00 O ATOM 228 CB GLU A 15 3.391 -10.078 -3.796 1.00 0.00 C ATOM 229 CG GLU A 15 3.696 -11.101 -2.700 1.00 0.00 C ATOM 230 CD GLU A 15 4.687 -12.138 -3.232 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.092 -12.011 -4.376 1.00 0.00 O ATOM 232 OE2 GLU A 15 5.025 -13.043 -2.485 1.00 0.00 O ATOM 0 H GLU A 15 2.309 -7.186 -4.368 1.00 0.00 H new ATOM 0 HA GLU A 15 1.641 -9.440 -2.707 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.909 -10.568 -4.642 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.317 -9.639 -4.167 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.112 -10.600 -1.826 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.777 -11.592 -2.379 1.00 0.00 H new ATOM 239 N CYS A 16 2.687 -7.619 -1.238 1.00 0.00 N ATOM 240 CA CYS A 16 3.460 -6.787 -0.280 1.00 0.00 C ATOM 241 C CYS A 16 4.407 -7.705 0.492 1.00 0.00 C ATOM 242 O CYS A 16 3.995 -8.683 1.084 1.00 0.00 O ATOM 243 CB CYS A 16 2.509 -6.081 0.690 1.00 0.00 C ATOM 244 SG CYS A 16 2.700 -6.784 2.342 1.00 0.00 S ATOM 0 H CYS A 16 1.700 -7.748 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 16 4.027 -6.027 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.722 -5.012 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.479 -6.194 0.352 1.00 0.00 H new ATOM 249 N PHE A 17 5.672 -7.407 0.480 1.00 0.00 N ATOM 250 CA PHE A 17 6.644 -8.270 1.203 1.00 0.00 C ATOM 251 C PHE A 17 6.841 -7.749 2.626 1.00 0.00 C ATOM 252 O PHE A 17 6.543 -6.612 2.930 1.00 0.00 O ATOM 253 CB PHE A 17 7.980 -8.272 0.458 1.00 0.00 C ATOM 254 CG PHE A 17 9.008 -8.991 1.296 1.00 0.00 C ATOM 255 CD1 PHE A 17 9.114 -10.385 1.234 1.00 0.00 C ATOM 256 CD2 PHE A 17 9.851 -8.261 2.142 1.00 0.00 C ATOM 257 CE1 PHE A 17 10.064 -11.050 2.020 1.00 0.00 C ATOM 258 CE2 PHE A 17 10.799 -8.925 2.928 1.00 0.00 C ATOM 259 CZ PHE A 17 10.906 -10.319 2.867 1.00 0.00 C ATOM 0 H PHE A 17 6.077 -6.603 0.001 1.00 0.00 H new ATOM 0 HA PHE A 17 6.258 -9.288 1.249 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.871 -8.764 -0.509 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.303 -7.250 0.261 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.464 -10.948 0.581 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.770 -7.185 2.188 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.147 -12.126 1.973 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.448 -8.362 3.582 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.638 -10.831 3.473 1.00 0.00 H new ATOM 269 N ASP A 18 7.329 -8.581 3.507 1.00 0.00 N ATOM 270 CA ASP A 18 7.530 -8.144 4.915 1.00 0.00 C ATOM 271 C ASP A 18 8.124 -6.734 4.936 1.00 0.00 C ATOM 272 O ASP A 18 9.134 -6.463 4.318 1.00 0.00 O ATOM 273 CB ASP A 18 8.486 -9.110 5.616 1.00 0.00 C ATOM 274 CG ASP A 18 7.826 -10.484 5.739 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.629 -10.566 5.521 1.00 0.00 O ATOM 276 OD2 ASP A 18 8.529 -11.432 6.050 1.00 0.00 O ATOM 0 H ASP A 18 7.597 -9.545 3.310 1.00 0.00 H new ATOM 0 HA ASP A 18 6.571 -8.140 5.433 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.416 -9.191 5.053 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.744 -8.729 6.604 1.00 0.00 H new ATOM 281 N ALA A 19 7.500 -5.838 5.651 1.00 0.00 N ATOM 282 CA ALA A 19 8.018 -4.444 5.723 1.00 0.00 C ATOM 283 C ALA A 19 9.269 -4.409 6.601 1.00 0.00 C ATOM 284 O ALA A 19 9.984 -3.428 6.640 1.00 0.00 O ATOM 285 CB ALA A 19 6.947 -3.534 6.327 1.00 0.00 C ATOM 0 H ALA A 19 6.652 -6.013 6.190 1.00 0.00 H new ATOM 0 HA ALA A 19 8.268 -4.097 4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.325 -2.513 6.380 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.054 -3.558 5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.698 -3.881 7.330 1.00 0.00 H new ATOM 291 N PHE A 20 9.537 -5.470 7.311 1.00 0.00 N ATOM 292 CA PHE A 20 10.739 -5.489 8.190 1.00 0.00 C ATOM 293 C PHE A 20 11.970 -5.091 7.374 1.00 0.00 C ATOM 294 O PHE A 20 12.766 -4.277 7.798 1.00 0.00 O ATOM 295 CB PHE A 20 10.935 -6.897 8.756 1.00 0.00 C ATOM 296 CG PHE A 20 12.079 -6.890 9.742 1.00 0.00 C ATOM 297 CD1 PHE A 20 11.852 -6.532 11.076 1.00 0.00 C ATOM 298 CD2 PHE A 20 13.368 -7.240 9.321 1.00 0.00 C ATOM 299 CE1 PHE A 20 12.912 -6.525 11.990 1.00 0.00 C ATOM 300 CE2 PHE A 20 14.429 -7.233 10.235 1.00 0.00 C ATOM 301 CZ PHE A 20 14.201 -6.875 11.569 1.00 0.00 C ATOM 0 H PHE A 20 8.977 -6.322 7.320 1.00 0.00 H new ATOM 0 HA PHE A 20 10.602 -4.785 9.010 1.00 0.00 H new ATOM 0 HB2 PHE A 20 10.021 -7.234 9.246 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.141 -7.599 7.948 1.00 0.00 H new ATOM 0 HD1 PHE A 20 10.858 -6.261 11.400 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.544 -7.515 8.292 1.00 0.00 H new ATOM 0 HE1 PHE A 20 12.736 -6.250 13.019 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.423 -7.504 9.911 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.019 -6.869 12.274 1.00 0.00 H new ATOM 311 N SER A 21 12.132 -5.649 6.206 1.00 0.00 N ATOM 312 CA SER A 21 13.312 -5.286 5.375 1.00 0.00 C ATOM 313 C SER A 21 13.192 -3.825 4.940 1.00 0.00 C ATOM 314 O SER A 21 14.008 -2.998 5.293 1.00 0.00 O ATOM 315 CB SER A 21 13.363 -6.184 4.139 1.00 0.00 C ATOM 316 OG SER A 21 13.368 -7.546 4.548 1.00 0.00 O ATOM 0 H SER A 21 11.502 -6.337 5.794 1.00 0.00 H new ATOM 0 HA SER A 21 14.224 -5.421 5.957 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.504 -5.988 3.497 1.00 0.00 H new ATOM 0 HB3 SER A 21 14.255 -5.965 3.553 1.00 0.00 H new ATOM 0 HG SER A 21 13.559 -8.119 3.776 1.00 0.00 H new ATOM 322 N SER A 22 12.166 -3.511 4.189 1.00 0.00 N ATOM 323 CA SER A 22 11.956 -2.105 3.718 1.00 0.00 C ATOM 324 C SER A 22 11.169 -2.121 2.406 1.00 0.00 C ATOM 325 O SER A 22 10.934 -1.092 1.803 1.00 0.00 O ATOM 326 CB SER A 22 13.303 -1.422 3.475 1.00 0.00 C ATOM 327 OG SER A 22 13.739 -0.796 4.675 1.00 0.00 O ATOM 0 H SER A 22 11.457 -4.175 3.878 1.00 0.00 H new ATOM 0 HA SER A 22 11.405 -1.557 4.482 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.040 -2.154 3.145 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.210 -0.683 2.679 1.00 0.00 H new ATOM 0 HG SER A 22 13.886 -1.477 5.364 1.00 0.00 H new ATOM 333 N TYR A 23 10.774 -3.278 1.946 1.00 0.00 N ATOM 334 CA TYR A 23 10.021 -3.347 0.661 1.00 0.00 C ATOM 335 C TYR A 23 8.739 -2.517 0.745 1.00 0.00 C ATOM 336 O TYR A 23 8.490 -1.659 -0.079 1.00 0.00 O ATOM 337 CB TYR A 23 9.656 -4.801 0.365 1.00 0.00 C ATOM 338 CG TYR A 23 8.946 -4.873 -0.964 1.00 0.00 C ATOM 339 CD1 TYR A 23 9.681 -5.047 -2.142 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.552 -4.766 -1.017 1.00 0.00 C ATOM 341 CE1 TYR A 23 9.022 -5.112 -3.375 1.00 0.00 C ATOM 342 CE2 TYR A 23 6.893 -4.831 -2.250 1.00 0.00 C ATOM 343 CZ TYR A 23 7.627 -5.004 -3.429 1.00 0.00 C ATOM 344 OH TYR A 23 6.978 -5.067 -4.644 1.00 0.00 O ATOM 0 H TYR A 23 10.940 -4.175 2.403 1.00 0.00 H new ATOM 0 HA TYR A 23 10.650 -2.948 -0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.555 -5.417 0.345 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.017 -5.196 1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 23 10.757 -5.131 -2.100 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.985 -4.633 -0.107 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.589 -5.245 -4.284 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.817 -4.748 -2.292 1.00 0.00 H new ATOM 0 HH TYR A 23 6.502 -5.920 -4.717 1.00 0.00 H new ATOM 354 N CYS A 24 7.924 -2.758 1.732 1.00 0.00 N ATOM 355 CA CYS A 24 6.664 -1.973 1.856 1.00 0.00 C ATOM 356 C CYS A 24 7.011 -0.515 2.143 1.00 0.00 C ATOM 357 O CYS A 24 6.404 0.396 1.617 1.00 0.00 O ATOM 358 CB CYS A 24 5.812 -2.533 2.997 1.00 0.00 C ATOM 359 SG CYS A 24 4.175 -1.753 2.973 1.00 0.00 S ATOM 0 H CYS A 24 8.074 -3.461 2.456 1.00 0.00 H new ATOM 0 HA CYS A 24 6.099 -2.041 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.713 -3.614 2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.300 -2.348 3.954 1.00 0.00 H new ATOM 364 N ASN A 25 7.989 -0.290 2.975 1.00 0.00 N ATOM 365 CA ASN A 25 8.382 1.107 3.296 1.00 0.00 C ATOM 366 C ASN A 25 8.797 1.820 2.011 1.00 0.00 C ATOM 367 O ASN A 25 8.503 2.981 1.809 1.00 0.00 O ATOM 368 CB ASN A 25 9.557 1.092 4.276 1.00 0.00 C ATOM 369 CG ASN A 25 9.136 0.374 5.559 1.00 0.00 C ATOM 370 OD1 ASN A 25 9.856 0.381 6.538 1.00 0.00 O ATOM 371 ND2 ASN A 25 7.997 -0.262 5.590 1.00 0.00 N ATOM 0 H ASN A 25 8.532 -1.014 3.446 1.00 0.00 H new ATOM 0 HA ASN A 25 7.540 1.631 3.749 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.413 0.588 3.828 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.870 2.111 4.502 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.710 -0.754 6.436 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.393 -0.267 4.768 1.00 0.00 H new ATOM 378 N GLY A 26 9.476 1.130 1.135 1.00 0.00 N ATOM 379 CA GLY A 26 9.903 1.766 -0.141 1.00 0.00 C ATOM 380 C GLY A 26 8.665 2.166 -0.942 1.00 0.00 C ATOM 381 O GLY A 26 8.551 3.278 -1.416 1.00 0.00 O ATOM 0 H GLY A 26 9.752 0.155 1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.517 2.643 0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.517 1.074 -0.718 1.00 0.00 H new ATOM 385 N VAL A 27 7.728 1.268 -1.089 1.00 0.00 N ATOM 386 CA VAL A 27 6.493 1.599 -1.851 1.00 0.00 C ATOM 387 C VAL A 27 5.707 2.666 -1.089 1.00 0.00 C ATOM 388 O VAL A 27 5.202 3.612 -1.661 1.00 0.00 O ATOM 389 CB VAL A 27 5.633 0.344 -2.004 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.294 0.715 -2.644 1.00 0.00 C ATOM 391 CG2 VAL A 27 6.360 -0.665 -2.896 1.00 0.00 C ATOM 0 H VAL A 27 7.766 0.320 -0.714 1.00 0.00 H new ATOM 0 HA VAL A 27 6.761 1.974 -2.839 1.00 0.00 H new ATOM 0 HB VAL A 27 5.456 -0.096 -1.023 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.682 -0.180 -2.752 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.775 1.435 -2.011 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.469 1.156 -3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.748 -1.560 -3.006 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.536 -0.223 -3.877 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.314 -0.931 -2.441 1.00 0.00 H new ATOM 401 N CYS A 28 5.602 2.515 0.201 1.00 0.00 N ATOM 402 CA CYS A 28 4.854 3.511 1.017 1.00 0.00 C ATOM 403 C CYS A 28 5.555 4.870 0.943 1.00 0.00 C ATOM 404 O CYS A 28 4.922 5.907 0.955 1.00 0.00 O ATOM 405 CB CYS A 28 4.809 3.036 2.471 1.00 0.00 C ATOM 406 SG CYS A 28 3.679 4.084 3.420 1.00 0.00 S ATOM 0 H CYS A 28 6.004 1.740 0.728 1.00 0.00 H new ATOM 0 HA CYS A 28 3.839 3.611 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.480 1.998 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.807 3.073 2.907 1.00 0.00 H new ATOM 411 N THR A 29 6.857 4.873 0.877 1.00 0.00 N ATOM 412 CA THR A 29 7.601 6.165 0.813 1.00 0.00 C ATOM 413 C THR A 29 7.108 6.995 -0.375 1.00 0.00 C ATOM 414 O THR A 29 6.920 8.192 -0.269 1.00 0.00 O ATOM 415 CB THR A 29 9.097 5.886 0.653 1.00 0.00 C ATOM 416 OG1 THR A 29 9.536 5.041 1.708 1.00 0.00 O ATOM 417 CG2 THR A 29 9.871 7.204 0.696 1.00 0.00 C ATOM 0 H THR A 29 7.440 4.036 0.865 1.00 0.00 H new ATOM 0 HA THR A 29 7.428 6.721 1.734 1.00 0.00 H new ATOM 0 HB THR A 29 9.275 5.394 -0.303 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.389 4.104 1.460 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.936 7.004 0.582 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.534 7.850 -0.115 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.695 7.698 1.651 1.00 0.00 H new ATOM 425 N LYS A 30 6.896 6.379 -1.504 1.00 0.00 N ATOM 426 CA LYS A 30 6.416 7.149 -2.687 1.00 0.00 C ATOM 427 C LYS A 30 5.075 7.801 -2.352 1.00 0.00 C ATOM 428 O LYS A 30 4.802 8.920 -2.742 1.00 0.00 O ATOM 429 CB LYS A 30 6.246 6.210 -3.886 1.00 0.00 C ATOM 430 CG LYS A 30 7.616 5.855 -4.473 1.00 0.00 C ATOM 431 CD LYS A 30 8.303 4.816 -3.587 1.00 0.00 C ATOM 432 CE LYS A 30 9.533 4.267 -4.311 1.00 0.00 C ATOM 433 NZ LYS A 30 10.309 3.397 -3.382 1.00 0.00 N ATOM 0 H LYS A 30 7.033 5.380 -1.660 1.00 0.00 H new ATOM 0 HA LYS A 30 7.146 7.918 -2.939 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.728 5.302 -3.577 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.628 6.687 -4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.499 5.465 -5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.234 6.750 -4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.596 5.267 -2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.612 4.006 -3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.228 3.698 -5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.157 5.088 -4.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.312 3.669 -3.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.945 3.511 -2.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.212 2.404 -3.674 1.00 0.00 H new ATOM 447 N ASN A 31 4.241 7.115 -1.624 1.00 0.00 N ATOM 448 CA ASN A 31 2.923 7.698 -1.252 1.00 0.00 C ATOM 449 C ASN A 31 3.153 8.994 -0.475 1.00 0.00 C ATOM 450 O ASN A 31 2.343 9.900 -0.499 1.00 0.00 O ATOM 451 CB ASN A 31 2.150 6.707 -0.379 1.00 0.00 C ATOM 452 CG ASN A 31 1.846 5.444 -1.186 1.00 0.00 C ATOM 453 OD1 ASN A 31 1.911 5.453 -2.399 1.00 0.00 O ATOM 454 ND2 ASN A 31 1.514 4.348 -0.559 1.00 0.00 N ATOM 0 H ASN A 31 4.415 6.174 -1.270 1.00 0.00 H new ATOM 0 HA ASN A 31 2.346 7.906 -2.153 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.734 6.454 0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.222 7.160 -0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.309 3.500 -1.088 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.459 4.340 0.459 1.00 0.00 H new ATOM 461 N GLY A 32 4.253 9.084 0.223 1.00 0.00 N ATOM 462 CA GLY A 32 4.542 10.313 1.012 1.00 0.00 C ATOM 463 C GLY A 32 4.201 10.058 2.480 1.00 0.00 C ATOM 464 O GLY A 32 4.361 10.916 3.325 1.00 0.00 O ATOM 0 H GLY A 32 4.965 8.356 0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.593 10.585 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.958 11.151 0.630 1.00 0.00 H new ATOM 468 N ALA A 33 3.733 8.880 2.787 1.00 0.00 N ATOM 469 CA ALA A 33 3.381 8.560 4.198 1.00 0.00 C ATOM 470 C ALA A 33 4.657 8.492 5.040 1.00 0.00 C ATOM 471 O ALA A 33 5.718 8.160 4.552 1.00 0.00 O ATOM 472 CB ALA A 33 2.664 7.210 4.252 1.00 0.00 C ATOM 0 H ALA A 33 3.579 8.124 2.120 1.00 0.00 H new ATOM 0 HA ALA A 33 2.725 9.336 4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.406 6.976 5.285 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.755 7.257 3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.319 6.434 3.857 1.00 0.00 H new ATOM 478 N LYS A 34 4.561 8.809 6.302 1.00 0.00 N ATOM 479 CA LYS A 34 5.769 8.767 7.176 1.00 0.00 C ATOM 480 C LYS A 34 6.378 7.363 7.155 1.00 0.00 C ATOM 481 O LYS A 34 7.517 7.174 6.774 1.00 0.00 O ATOM 482 CB LYS A 34 5.356 9.102 8.609 1.00 0.00 C ATOM 483 CG LYS A 34 6.597 9.213 9.495 1.00 0.00 C ATOM 484 CD LYS A 34 6.297 8.583 10.857 1.00 0.00 C ATOM 485 CE LYS A 34 5.148 9.337 11.527 1.00 0.00 C ATOM 486 NZ LYS A 34 5.382 9.395 12.998 1.00 0.00 N ATOM 0 H LYS A 34 3.699 9.095 6.766 1.00 0.00 H new ATOM 0 HA LYS A 34 6.502 9.487 6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.800 10.040 8.627 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.691 8.330 8.995 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.441 8.708 9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.879 10.259 9.618 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.033 7.533 10.733 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.185 8.617 11.488 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.074 10.345 11.120 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.201 8.839 11.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.600 9.908 13.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.432 8.429 13.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.277 9.889 13.188 1.00 0.00 H new ATOM 500 N SER A 35 5.630 6.377 7.566 1.00 0.00 N ATOM 501 CA SER A 35 6.163 4.988 7.578 1.00 0.00 C ATOM 502 C SER A 35 5.047 4.012 7.208 1.00 0.00 C ATOM 503 O SER A 35 3.879 4.338 7.281 1.00 0.00 O ATOM 504 CB SER A 35 6.694 4.653 8.972 1.00 0.00 C ATOM 505 OG SER A 35 7.719 5.576 9.318 1.00 0.00 O ATOM 0 H SER A 35 4.669 6.475 7.895 1.00 0.00 H new ATOM 0 HA SER A 35 6.974 4.905 6.854 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.886 4.698 9.702 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.084 3.635 8.991 1.00 0.00 H new ATOM 0 HG SER A 35 8.061 5.365 10.212 1.00 0.00 H new ATOM 511 N GLY A 36 5.391 2.819 6.810 1.00 0.00 N ATOM 512 CA GLY A 36 4.335 1.838 6.439 1.00 0.00 C ATOM 513 C GLY A 36 4.735 0.427 6.874 1.00 0.00 C ATOM 514 O GLY A 36 5.896 0.128 7.076 1.00 0.00 O ATOM 0 H GLY A 36 6.350 2.483 6.726 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.392 2.116 6.909 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.173 1.860 5.361 1.00 0.00 H new ATOM 518 N TYR A 37 3.770 -0.445 7.015 1.00 0.00 N ATOM 519 CA TYR A 37 4.073 -1.845 7.431 1.00 0.00 C ATOM 520 C TYR A 37 3.261 -2.812 6.568 1.00 0.00 C ATOM 521 O TYR A 37 2.279 -2.437 5.958 1.00 0.00 O ATOM 522 CB TYR A 37 3.683 -2.040 8.899 1.00 0.00 C ATOM 523 CG TYR A 37 4.217 -0.897 9.724 1.00 0.00 C ATOM 524 CD1 TYR A 37 5.595 -0.768 9.937 1.00 0.00 C ATOM 525 CD2 TYR A 37 3.333 0.036 10.276 1.00 0.00 C ATOM 526 CE1 TYR A 37 6.087 0.296 10.704 1.00 0.00 C ATOM 527 CE2 TYR A 37 3.824 1.099 11.041 1.00 0.00 C ATOM 528 CZ TYR A 37 5.201 1.230 11.256 1.00 0.00 C ATOM 529 OH TYR A 37 5.686 2.277 12.011 1.00 0.00 O ATOM 0 H TYR A 37 2.782 -0.246 6.859 1.00 0.00 H new ATOM 0 HA TYR A 37 5.139 -2.038 7.307 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.598 -2.093 8.993 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.081 -2.985 9.269 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.278 -1.488 9.510 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.270 -0.065 10.111 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.149 0.396 10.870 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.140 1.819 11.466 1.00 0.00 H new ATOM 0 HH TYR A 37 4.939 2.833 12.318 1.00 0.00 H new ATOM 539 N CYS A 38 3.653 -4.056 6.515 1.00 0.00 N ATOM 540 CA CYS A 38 2.893 -5.037 5.697 1.00 0.00 C ATOM 541 C CYS A 38 1.961 -5.842 6.601 1.00 0.00 C ATOM 542 O CYS A 38 2.386 -6.469 7.551 1.00 0.00 O ATOM 543 CB CYS A 38 3.863 -5.990 5.002 1.00 0.00 C ATOM 544 SG CYS A 38 4.004 -5.546 3.256 1.00 0.00 S ATOM 0 H CYS A 38 4.466 -4.433 7.003 1.00 0.00 H new ATOM 0 HA CYS A 38 2.308 -4.502 4.948 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.841 -5.941 5.480 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.512 -7.017 5.099 1.00 0.00 H new ATOM 549 N GLN A 39 0.692 -5.832 6.302 1.00 0.00 N ATOM 550 CA GLN A 39 -0.280 -6.598 7.129 1.00 0.00 C ATOM 551 C GLN A 39 -0.716 -7.837 6.348 1.00 0.00 C ATOM 552 O GLN A 39 -0.667 -7.859 5.137 1.00 0.00 O ATOM 553 CB GLN A 39 -1.493 -5.724 7.438 1.00 0.00 C ATOM 554 CG GLN A 39 -2.367 -6.424 8.477 1.00 0.00 C ATOM 555 CD GLN A 39 -3.528 -5.508 8.863 1.00 0.00 C ATOM 556 OE1 GLN A 39 -4.599 -5.590 8.296 1.00 0.00 O ATOM 557 NE2 GLN A 39 -3.353 -4.623 9.807 1.00 0.00 N ATOM 0 H GLN A 39 0.285 -5.324 5.517 1.00 0.00 H new ATOM 0 HA GLN A 39 0.184 -6.898 8.068 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.170 -4.753 7.812 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.065 -5.541 6.528 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.748 -7.363 8.075 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.776 -6.671 9.359 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.453 -4.555 10.282 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.116 -3.999 10.069 1.00 0.00 H new ATOM 566 N ILE A 40 -1.127 -8.873 7.019 1.00 0.00 N ATOM 567 CA ILE A 40 -1.535 -10.104 6.286 1.00 0.00 C ATOM 568 C ILE A 40 -3.038 -10.105 6.024 1.00 0.00 C ATOM 569 O ILE A 40 -3.823 -9.608 6.808 1.00 0.00 O ATOM 570 CB ILE A 40 -1.161 -11.337 7.110 1.00 0.00 C ATOM 571 CG1 ILE A 40 -1.972 -11.363 8.411 1.00 0.00 C ATOM 572 CG2 ILE A 40 0.330 -11.292 7.446 1.00 0.00 C ATOM 573 CD1 ILE A 40 -1.594 -12.605 9.220 1.00 0.00 C ATOM 0 H ILE A 40 -1.199 -8.923 8.035 1.00 0.00 H new ATOM 0 HA ILE A 40 -1.015 -10.126 5.328 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.382 -12.233 6.530 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.776 -10.463 8.993 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.039 -11.372 8.187 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.597 -12.170 8.033 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.911 -11.282 6.524 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.546 -10.392 8.021 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.169 -12.625 10.145 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.813 -13.500 8.637 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.530 -12.576 9.455 1.00 0.00 H new ATOM 585 N LEU A 41 -3.438 -10.674 4.921 1.00 0.00 N ATOM 586 CA LEU A 41 -4.879 -10.736 4.582 1.00 0.00 C ATOM 587 C LEU A 41 -5.517 -11.916 5.313 1.00 0.00 C ATOM 588 O LEU A 41 -4.855 -12.881 5.638 1.00 0.00 O ATOM 589 CB LEU A 41 -5.031 -10.940 3.075 1.00 0.00 C ATOM 590 CG LEU A 41 -4.359 -9.793 2.322 1.00 0.00 C ATOM 591 CD1 LEU A 41 -4.563 -9.978 0.817 1.00 0.00 C ATOM 592 CD2 LEU A 41 -4.985 -8.466 2.750 1.00 0.00 C ATOM 0 H LEU A 41 -2.817 -11.103 4.235 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.368 -9.809 4.881 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.584 -11.890 2.781 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.087 -10.990 2.811 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.293 -9.789 2.551 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.083 -9.159 0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.122 -10.924 0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.630 -9.983 0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.506 -7.648 2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.051 -8.476 2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.846 -8.327 3.822 1.00 0.00 H new ATOM 604 N GLY A 42 -6.796 -11.859 5.568 1.00 0.00 N ATOM 605 CA GLY A 42 -7.457 -12.997 6.267 1.00 0.00 C ATOM 606 C GLY A 42 -6.967 -14.297 5.633 1.00 0.00 C ATOM 607 O GLY A 42 -7.062 -15.364 6.209 1.00 0.00 O ATOM 0 H GLY A 42 -7.408 -11.080 5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.219 -12.980 7.331 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.541 -12.918 6.182 1.00 0.00 H new ATOM 611 N THR A 43 -6.431 -14.202 4.446 1.00 0.00 N ATOM 612 CA THR A 43 -5.910 -15.405 3.746 1.00 0.00 C ATOM 613 C THR A 43 -4.405 -15.233 3.524 1.00 0.00 C ATOM 614 O THR A 43 -3.845 -14.190 3.797 1.00 0.00 O ATOM 615 CB THR A 43 -6.613 -15.557 2.395 1.00 0.00 C ATOM 616 OG1 THR A 43 -6.121 -14.575 1.494 1.00 0.00 O ATOM 617 CG2 THR A 43 -8.121 -15.374 2.579 1.00 0.00 C ATOM 0 H THR A 43 -6.332 -13.329 3.927 1.00 0.00 H new ATOM 0 HA THR A 43 -6.097 -16.294 4.348 1.00 0.00 H new ATOM 0 HB THR A 43 -6.417 -16.551 1.992 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.569 -14.672 0.628 1.00 0.00 H new ATOM 0 HG21 THR A 43 -8.621 -15.482 1.616 1.00 0.00 H new ATOM 0 HG22 THR A 43 -8.497 -16.128 3.270 1.00 0.00 H new ATOM 0 HG23 THR A 43 -8.321 -14.381 2.982 1.00 0.00 H new ATOM 625 N TYR A 44 -3.743 -16.246 3.039 1.00 0.00 N ATOM 626 CA TYR A 44 -2.273 -16.138 2.808 1.00 0.00 C ATOM 627 C TYR A 44 -1.956 -14.834 2.069 1.00 0.00 C ATOM 628 O TYR A 44 -0.809 -14.466 1.909 1.00 0.00 O ATOM 629 CB TYR A 44 -1.804 -17.327 1.968 1.00 0.00 C ATOM 630 CG TYR A 44 -2.239 -17.132 0.535 1.00 0.00 C ATOM 631 CD1 TYR A 44 -3.523 -17.522 0.134 1.00 0.00 C ATOM 632 CD2 TYR A 44 -1.358 -16.562 -0.394 1.00 0.00 C ATOM 633 CE1 TYR A 44 -3.926 -17.342 -1.194 1.00 0.00 C ATOM 634 CE2 TYR A 44 -1.762 -16.383 -1.722 1.00 0.00 C ATOM 635 CZ TYR A 44 -3.046 -16.773 -2.122 1.00 0.00 C ATOM 636 OH TYR A 44 -3.444 -16.595 -3.431 1.00 0.00 O ATOM 0 H TYR A 44 -4.156 -17.145 2.792 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.757 -16.140 3.768 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.719 -17.418 2.021 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.222 -18.253 2.364 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.202 -17.962 0.850 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.368 -16.261 -0.085 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.916 -17.642 -1.503 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.083 -15.944 -2.438 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.714 -16.187 -3.942 1.00 0.00 H new ATOM 646 N GLY A 45 -2.959 -14.133 1.613 1.00 0.00 N ATOM 647 CA GLY A 45 -2.706 -12.856 0.881 1.00 0.00 C ATOM 648 C GLY A 45 -2.011 -11.851 1.805 1.00 0.00 C ATOM 649 O GLY A 45 -2.011 -11.996 3.012 1.00 0.00 O ATOM 0 H GLY A 45 -3.941 -14.388 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.086 -13.046 0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.647 -12.441 0.521 1.00 0.00 H new ATOM 653 N ASN A 46 -1.415 -10.832 1.243 1.00 0.00 N ATOM 654 CA ASN A 46 -0.715 -9.812 2.077 1.00 0.00 C ATOM 655 C ASN A 46 -0.962 -8.412 1.503 1.00 0.00 C ATOM 656 O ASN A 46 -1.244 -8.253 0.331 1.00 0.00 O ATOM 657 CB ASN A 46 0.787 -10.106 2.085 1.00 0.00 C ATOM 658 CG ASN A 46 1.462 -9.266 3.168 1.00 0.00 C ATOM 659 OD1 ASN A 46 0.932 -8.261 3.588 1.00 0.00 O ATOM 660 ND2 ASN A 46 2.615 -9.642 3.648 1.00 0.00 N ATOM 0 H ASN A 46 -1.383 -10.662 0.238 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.100 -9.853 3.096 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.960 -11.166 2.270 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.219 -9.878 1.110 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.069 -9.090 4.376 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.063 -10.488 3.296 1.00 0.00 H new ATOM 667 N GLY A 47 -0.859 -7.394 2.318 1.00 0.00 N ATOM 668 CA GLY A 47 -1.089 -6.006 1.817 1.00 0.00 C ATOM 669 C GLY A 47 -0.085 -5.043 2.461 1.00 0.00 C ATOM 670 O GLY A 47 0.678 -5.415 3.333 1.00 0.00 O ATOM 0 H GLY A 47 -0.626 -7.464 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.986 -5.980 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.107 -5.691 2.048 1.00 0.00 H new ATOM 674 N CYS A 48 -0.088 -3.803 2.043 1.00 0.00 N ATOM 675 CA CYS A 48 0.854 -2.804 2.628 1.00 0.00 C ATOM 676 C CYS A 48 0.085 -1.852 3.549 1.00 0.00 C ATOM 677 O CYS A 48 -1.116 -1.703 3.440 1.00 0.00 O ATOM 678 CB CYS A 48 1.530 -2.005 1.512 1.00 0.00 C ATOM 679 SG CYS A 48 3.257 -2.535 1.350 1.00 0.00 S ATOM 0 H CYS A 48 -0.706 -3.439 1.318 1.00 0.00 H new ATOM 0 HA CYS A 48 1.618 -3.328 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.002 -2.157 0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.485 -0.939 1.735 1.00 0.00 H new ATOM 684 N TRP A 49 0.768 -1.215 4.464 1.00 0.00 N ATOM 685 CA TRP A 49 0.084 -0.282 5.405 1.00 0.00 C ATOM 686 C TRP A 49 0.841 1.053 5.443 1.00 0.00 C ATOM 687 O TRP A 49 2.053 1.077 5.429 1.00 0.00 O ATOM 688 CB TRP A 49 0.091 -0.913 6.800 1.00 0.00 C ATOM 689 CG TRP A 49 -1.072 -0.414 7.592 1.00 0.00 C ATOM 690 CD1 TRP A 49 -1.095 0.740 8.291 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.373 -1.039 7.787 1.00 0.00 C ATOM 692 NE1 TRP A 49 -2.331 0.872 8.897 1.00 0.00 N ATOM 693 CE2 TRP A 49 -3.155 -0.201 8.617 1.00 0.00 C ATOM 694 CE3 TRP A 49 -2.944 -2.238 7.327 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -4.460 -0.541 8.975 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -4.257 -2.584 7.686 1.00 0.00 C ATOM 697 CH2 TRP A 49 -5.014 -1.737 8.508 1.00 0.00 C ATOM 0 H TRP A 49 1.775 -1.302 4.600 1.00 0.00 H new ATOM 0 HA TRP A 49 -0.940 -0.102 5.079 1.00 0.00 H new ATOM 0 HB2 TRP A 49 0.046 -1.999 6.717 1.00 0.00 H new ATOM 0 HB3 TRP A 49 1.022 -0.671 7.313 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -0.281 1.446 8.365 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.601 1.665 9.479 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -2.369 -2.897 6.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -5.038 0.115 9.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -4.686 -3.508 7.327 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -6.023 -2.008 8.780 1.00 0.00 H new ATOM 708 N CYS A 50 0.143 2.163 5.501 1.00 0.00 N ATOM 709 CA CYS A 50 0.848 3.486 5.555 1.00 0.00 C ATOM 710 C CYS A 50 0.206 4.380 6.619 1.00 0.00 C ATOM 711 O CYS A 50 -0.996 4.542 6.663 1.00 0.00 O ATOM 712 CB CYS A 50 0.766 4.189 4.196 1.00 0.00 C ATOM 713 SG CYS A 50 1.842 3.346 3.011 1.00 0.00 S ATOM 0 H CYS A 50 -0.876 2.212 5.513 1.00 0.00 H new ATOM 0 HA CYS A 50 1.893 3.308 5.808 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.262 4.186 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.065 5.232 4.296 1.00 0.00 H new ATOM 718 N ILE A 51 1.007 4.973 7.468 1.00 0.00 N ATOM 719 CA ILE A 51 0.461 5.871 8.526 1.00 0.00 C ATOM 720 C ILE A 51 1.139 7.240 8.440 1.00 0.00 C ATOM 721 O ILE A 51 2.346 7.340 8.339 1.00 0.00 O ATOM 722 CB ILE A 51 0.718 5.259 9.904 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.015 3.922 10.003 1.00 0.00 C ATOM 724 CG2 ILE A 51 0.203 6.204 10.990 1.00 0.00 C ATOM 725 CD1 ILE A 51 0.913 2.871 10.614 1.00 0.00 C ATOM 0 H ILE A 51 2.022 4.872 7.472 1.00 0.00 H new ATOM 0 HA ILE A 51 -0.612 5.989 8.377 1.00 0.00 H new ATOM 0 HB ILE A 51 1.788 5.103 10.041 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.910 4.031 10.615 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.343 3.601 9.014 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.387 5.766 11.971 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.722 7.160 10.916 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -0.868 6.361 10.858 1.00 0.00 H new ATOM 0 HD11 ILE A 51 0.388 1.918 10.684 1.00 0.00 H new ATOM 0 HD12 ILE A 51 1.795 2.754 9.984 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.218 3.190 11.610 1.00 0.00 H new ATOM 737 N ALA A 52 0.370 8.296 8.480 1.00 0.00 N ATOM 738 CA ALA A 52 0.967 9.660 8.403 1.00 0.00 C ATOM 739 C ALA A 52 -0.141 10.708 8.508 1.00 0.00 C ATOM 740 O ALA A 52 -0.014 11.693 9.208 1.00 0.00 O ATOM 741 CB ALA A 52 1.699 9.827 7.070 1.00 0.00 C ATOM 0 H ALA A 52 -0.646 8.272 8.563 1.00 0.00 H new ATOM 0 HA ALA A 52 1.673 9.791 9.223 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.134 10.825 7.016 1.00 0.00 H new ATOM 0 HB2 ALA A 52 2.490 9.081 6.994 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.995 9.694 6.249 1.00 0.00 H new ATOM 747 N LEU A 53 -1.229 10.503 7.815 1.00 0.00 N ATOM 748 CA LEU A 53 -2.351 11.486 7.870 1.00 0.00 C ATOM 749 C LEU A 53 -3.675 10.741 8.082 1.00 0.00 C ATOM 750 O LEU A 53 -4.467 10.596 7.172 1.00 0.00 O ATOM 751 CB LEU A 53 -2.402 12.262 6.551 1.00 0.00 C ATOM 752 CG LEU A 53 -3.438 13.383 6.651 1.00 0.00 C ATOM 753 CD1 LEU A 53 -2.738 14.694 7.013 1.00 0.00 C ATOM 754 CD2 LEU A 53 -4.146 13.541 5.303 1.00 0.00 C ATOM 0 H LEU A 53 -1.390 9.696 7.212 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.194 12.179 8.696 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -1.421 12.680 6.326 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -2.658 11.590 5.732 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.168 13.136 7.421 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.476 15.493 7.084 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.230 14.583 7.971 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.008 14.942 6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.885 14.339 5.372 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -3.414 13.789 4.534 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -4.644 12.607 5.042 1.00 0.00 H new ATOM 766 N PRO A 54 -3.907 10.276 9.278 1.00 0.00 N ATOM 767 CA PRO A 54 -5.152 9.529 9.633 1.00 0.00 C ATOM 768 C PRO A 54 -6.422 10.362 9.419 1.00 0.00 C ATOM 769 O PRO A 54 -6.368 11.563 9.244 1.00 0.00 O ATOM 770 CB PRO A 54 -4.986 9.194 11.118 1.00 0.00 C ATOM 771 CG PRO A 54 -3.536 9.381 11.425 1.00 0.00 C ATOM 772 CD PRO A 54 -3.006 10.408 10.429 1.00 0.00 C ATOM 0 HA PRO A 54 -5.273 8.650 9.000 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -5.603 9.847 11.736 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -5.299 8.171 11.324 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -3.399 9.728 12.449 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.996 8.438 11.333 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -3.030 11.416 10.843 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.972 10.201 10.153 1.00 0.00 H new ATOM 780 N ASP A 55 -7.562 9.723 9.440 1.00 0.00 N ATOM 781 CA ASP A 55 -8.851 10.454 9.249 1.00 0.00 C ATOM 782 C ASP A 55 -8.837 11.207 7.918 1.00 0.00 C ATOM 783 O ASP A 55 -9.218 12.358 7.840 1.00 0.00 O ATOM 784 CB ASP A 55 -9.058 11.447 10.397 1.00 0.00 C ATOM 785 CG ASP A 55 -9.206 10.681 11.713 1.00 0.00 C ATOM 786 OD1 ASP A 55 -9.421 9.481 11.657 1.00 0.00 O ATOM 787 OD2 ASP A 55 -9.104 11.308 12.755 1.00 0.00 O ATOM 0 H ASP A 55 -7.657 8.717 9.582 1.00 0.00 H new ATOM 0 HA ASP A 55 -9.668 9.732 9.241 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -8.213 12.133 10.456 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.946 12.051 10.214 1.00 0.00 H new ATOM 792 N ASN A 56 -8.409 10.565 6.866 1.00 0.00 N ATOM 793 CA ASN A 56 -8.381 11.240 5.541 1.00 0.00 C ATOM 794 C ASN A 56 -8.678 10.217 4.445 1.00 0.00 C ATOM 795 O ASN A 56 -8.516 9.030 4.642 1.00 0.00 O ATOM 796 CB ASN A 56 -7.002 11.854 5.309 1.00 0.00 C ATOM 797 CG ASN A 56 -7.014 12.655 4.008 1.00 0.00 C ATOM 798 OD1 ASN A 56 -6.450 12.236 3.016 1.00 0.00 O ATOM 799 ND2 ASN A 56 -7.639 13.798 3.968 1.00 0.00 N ATOM 0 H ASN A 56 -8.077 9.600 6.868 1.00 0.00 H new ATOM 0 HA ASN A 56 -9.134 12.027 5.517 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -6.735 12.501 6.145 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.247 11.070 5.259 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.655 14.341 3.104 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.112 14.150 4.800 1.00 0.00 H new ATOM 806 N VAL A 57 -9.107 10.671 3.293 1.00 0.00 N ATOM 807 CA VAL A 57 -9.415 9.730 2.173 1.00 0.00 C ATOM 808 C VAL A 57 -8.394 8.586 2.174 1.00 0.00 C ATOM 809 O VAL A 57 -7.282 8.749 1.711 1.00 0.00 O ATOM 810 CB VAL A 57 -9.322 10.485 0.845 1.00 0.00 C ATOM 811 CG1 VAL A 57 -10.121 9.739 -0.225 1.00 0.00 C ATOM 812 CG2 VAL A 57 -9.895 11.893 1.019 1.00 0.00 C ATOM 0 H VAL A 57 -9.257 11.657 3.080 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.419 9.325 2.300 1.00 0.00 H new ATOM 0 HB VAL A 57 -8.278 10.551 0.538 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.054 10.277 -1.170 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.714 8.735 -0.349 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -11.165 9.672 0.081 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.829 12.432 0.074 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -10.939 11.826 1.327 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -9.326 12.426 1.781 1.00 0.00 H new ATOM 822 N PRO A 58 -8.751 7.438 2.703 1.00 0.00 N ATOM 823 CA PRO A 58 -7.832 6.275 2.773 1.00 0.00 C ATOM 824 C PRO A 58 -7.846 5.428 1.495 1.00 0.00 C ATOM 825 O PRO A 58 -6.870 5.371 0.772 1.00 0.00 O ATOM 826 CB PRO A 58 -8.379 5.481 3.956 1.00 0.00 C ATOM 827 CG PRO A 58 -9.849 5.754 3.970 1.00 0.00 C ATOM 828 CD PRO A 58 -10.065 7.112 3.291 1.00 0.00 C ATOM 0 HA PRO A 58 -6.791 6.580 2.884 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -8.178 4.416 3.841 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -7.912 5.795 4.890 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.391 4.969 3.442 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -10.227 5.770 4.992 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -10.840 7.056 2.527 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -10.379 7.870 4.008 1.00 0.00 H new ATOM 836 N ILE A 59 -8.939 4.768 1.217 1.00 0.00 N ATOM 837 CA ILE A 59 -9.016 3.923 -0.007 1.00 0.00 C ATOM 838 C ILE A 59 -10.167 4.401 -0.894 1.00 0.00 C ATOM 839 O ILE A 59 -11.267 4.623 -0.431 1.00 0.00 O ATOM 840 CB ILE A 59 -9.256 2.468 0.398 1.00 0.00 C ATOM 841 CG1 ILE A 59 -8.138 2.009 1.336 1.00 0.00 C ATOM 842 CG2 ILE A 59 -9.268 1.585 -0.850 1.00 0.00 C ATOM 843 CD1 ILE A 59 -8.448 0.602 1.852 1.00 0.00 C ATOM 0 H ILE A 59 -9.784 4.779 1.788 1.00 0.00 H new ATOM 0 HA ILE A 59 -8.080 4.001 -0.560 1.00 0.00 H new ATOM 0 HB ILE A 59 -10.216 2.387 0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -7.183 2.012 0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.044 2.702 2.172 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -9.439 0.548 -0.560 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -10.064 1.911 -1.519 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -8.309 1.665 -1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.651 0.276 2.520 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -9.394 0.613 2.394 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.520 -0.087 1.010 1.00 0.00 H new ATOM 855 N ARG A 60 -9.921 4.547 -2.168 1.00 0.00 N ATOM 856 CA ARG A 60 -10.996 4.996 -3.095 1.00 0.00 C ATOM 857 C ARG A 60 -11.038 4.050 -4.295 1.00 0.00 C ATOM 858 O ARG A 60 -10.469 4.322 -5.334 1.00 0.00 O ATOM 859 CB ARG A 60 -10.706 6.429 -3.562 1.00 0.00 C ATOM 860 CG ARG A 60 -11.771 6.905 -4.564 1.00 0.00 C ATOM 861 CD ARG A 60 -13.107 7.136 -3.849 1.00 0.00 C ATOM 862 NE ARG A 60 -14.058 7.802 -4.782 1.00 0.00 N ATOM 863 CZ ARG A 60 -13.890 9.057 -5.098 1.00 0.00 C ATOM 864 NH1 ARG A 60 -12.888 9.727 -4.597 1.00 0.00 N ATOM 865 NH2 ARG A 60 -14.722 9.641 -5.915 1.00 0.00 N ATOM 0 H ARG A 60 -9.017 4.373 -2.607 1.00 0.00 H new ATOM 0 HA ARG A 60 -11.960 4.982 -2.586 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -10.685 7.099 -2.702 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.720 6.473 -4.025 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -11.443 7.827 -5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -11.896 6.163 -5.352 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -13.519 6.186 -3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -12.956 7.753 -2.964 1.00 0.00 H new ATOM 0 HE ARG A 60 -14.840 7.277 -5.174 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -12.237 9.270 -3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -12.756 10.708 -4.844 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -15.504 9.117 -6.307 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -14.591 10.622 -6.162 1.00 0.00 H new ATOM 879 N ILE A 61 -11.701 2.935 -4.152 1.00 0.00 N ATOM 880 CA ILE A 61 -11.779 1.955 -5.273 1.00 0.00 C ATOM 881 C ILE A 61 -13.240 1.583 -5.534 1.00 0.00 C ATOM 882 O ILE A 61 -13.735 0.600 -5.018 1.00 0.00 O ATOM 883 CB ILE A 61 -11.006 0.695 -4.892 1.00 0.00 C ATOM 884 CG1 ILE A 61 -9.563 1.067 -4.547 1.00 0.00 C ATOM 885 CG2 ILE A 61 -11.012 -0.286 -6.068 1.00 0.00 C ATOM 886 CD1 ILE A 61 -8.953 -0.022 -3.665 1.00 0.00 C ATOM 0 H ILE A 61 -12.194 2.659 -3.303 1.00 0.00 H new ATOM 0 HA ILE A 61 -11.351 2.400 -6.171 1.00 0.00 H new ATOM 0 HB ILE A 61 -11.479 0.228 -4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -8.978 1.181 -5.459 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -9.537 2.026 -4.029 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -10.460 -1.185 -5.795 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.040 -0.552 -6.314 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -10.541 0.180 -6.933 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -7.925 0.243 -3.419 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -9.534 -0.114 -2.747 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.965 -0.972 -4.199 1.00 0.00 H new ATOM 898 N PRO A 62 -13.923 2.356 -6.332 1.00 0.00 N ATOM 899 CA PRO A 62 -15.351 2.092 -6.667 1.00 0.00 C ATOM 900 C PRO A 62 -15.571 0.651 -7.137 1.00 0.00 C ATOM 901 O PRO A 62 -16.675 0.143 -7.122 1.00 0.00 O ATOM 902 CB PRO A 62 -15.648 3.074 -7.800 1.00 0.00 C ATOM 903 CG PRO A 62 -14.662 4.182 -7.634 1.00 0.00 C ATOM 904 CD PRO A 62 -13.416 3.565 -6.999 1.00 0.00 C ATOM 0 HA PRO A 62 -16.002 2.219 -5.802 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -15.540 2.595 -8.773 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -16.671 3.446 -7.739 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -14.423 4.635 -8.596 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -15.069 4.971 -7.002 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -12.663 3.322 -7.749 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -12.949 4.248 -6.289 1.00 0.00 H new ATOM 912 N GLY A 63 -14.525 -0.012 -7.555 1.00 0.00 N ATOM 913 CA GLY A 63 -14.672 -1.419 -8.024 1.00 0.00 C ATOM 914 C GLY A 63 -13.614 -1.719 -9.088 1.00 0.00 C ATOM 915 O GLY A 63 -13.542 -2.814 -9.613 1.00 0.00 O ATOM 0 H GLY A 63 -13.576 0.361 -7.591 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -14.563 -2.106 -7.185 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -15.670 -1.574 -8.435 1.00 0.00 H new ATOM 919 N LYS A 64 -12.794 -0.758 -9.414 1.00 0.00 N ATOM 920 CA LYS A 64 -11.744 -0.991 -10.446 1.00 0.00 C ATOM 921 C LYS A 64 -10.831 -2.137 -10.003 1.00 0.00 C ATOM 922 O LYS A 64 -10.364 -2.918 -10.808 1.00 0.00 O ATOM 923 CB LYS A 64 -10.915 0.282 -10.625 1.00 0.00 C ATOM 924 CG LYS A 64 -11.812 1.405 -11.148 1.00 0.00 C ATOM 925 CD LYS A 64 -10.950 2.604 -11.548 1.00 0.00 C ATOM 926 CE LYS A 64 -10.268 3.181 -10.306 1.00 0.00 C ATOM 927 NZ LYS A 64 -9.948 4.618 -10.538 1.00 0.00 N ATOM 0 H LYS A 64 -12.806 0.179 -9.010 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.219 -1.253 -11.392 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -10.466 0.573 -9.675 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.097 0.101 -11.322 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.387 1.056 -12.005 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.529 1.699 -10.381 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -10.201 2.299 -12.278 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.567 3.366 -12.024 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -10.920 3.078 -9.439 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -9.356 2.625 -10.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.484 5.011 -9.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -9.310 4.704 -11.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -10.826 5.143 -10.727 1.00 0.00 H new ATOM 941 N CYS A 65 -10.574 -2.245 -8.729 1.00 0.00 N ATOM 942 CA CYS A 65 -9.693 -3.343 -8.236 1.00 0.00 C ATOM 943 C CYS A 65 -10.554 -4.481 -7.685 1.00 0.00 C ATOM 944 O CYS A 65 -11.450 -4.266 -6.893 1.00 0.00 O ATOM 945 CB CYS A 65 -8.783 -2.810 -7.128 1.00 0.00 C ATOM 946 SG CYS A 65 -7.096 -3.419 -7.383 1.00 0.00 S ATOM 0 H CYS A 65 -10.935 -1.621 -8.007 1.00 0.00 H new ATOM 0 HA CYS A 65 -9.083 -3.715 -9.059 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -8.791 -1.720 -7.129 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -9.153 -3.130 -6.154 1.00 0.00 H new ATOM 951 N HIS A 66 -10.288 -5.692 -8.097 1.00 0.00 N ATOM 952 CA HIS A 66 -11.090 -6.845 -7.597 1.00 0.00 C ATOM 953 C HIS A 66 -10.265 -7.636 -6.579 1.00 0.00 C ATOM 954 O HIS A 66 -10.593 -7.576 -5.406 1.00 0.00 O ATOM 955 CB HIS A 66 -11.460 -7.755 -8.770 1.00 0.00 C ATOM 956 CG HIS A 66 -12.368 -7.014 -9.713 1.00 0.00 C ATOM 957 ND1 HIS A 66 -11.882 -6.299 -10.799 1.00 0.00 N ATOM 958 CD2 HIS A 66 -13.733 -6.866 -9.747 1.00 0.00 C ATOM 959 CE1 HIS A 66 -12.938 -5.758 -11.435 1.00 0.00 C ATOM 960 NE2 HIS A 66 -14.087 -6.075 -10.834 1.00 0.00 N ATOM 961 OXT HIS A 66 -9.321 -8.288 -6.991 1.00 0.00 O ATOM 0 H HIS A 66 -9.550 -5.932 -8.758 1.00 0.00 H new ATOM 0 HA HIS A 66 -11.999 -6.477 -7.121 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.559 -8.076 -9.293 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -11.954 -8.655 -8.404 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -14.425 -7.298 -9.039 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -12.865 -5.144 -12.321 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -15.027 -5.796 -11.114 1.00 0.00 H new