USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 439 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 39 ASN : amide:sc= -2.34 K(o=-3.2,f=-14!) USER MOD Set 1.2: A 41 GLN : amide:sc= -0.844 K(o=-3.2,f=-7.3!) USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.0732 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0024 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.529 X(o=-0.53,f=-0.69) USER MOD Single : A 14 CYS SG : rot 180:sc=0.000124 USER MOD Single : A 16 SER OG : rot 180:sc=-0.00458 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-0.053) USER MOD Single : A 23 ASN : amide:sc= -0.018 X(o=-0.018,f=-0.26) USER MOD Single : A 26 ASN : amide:sc= -1.02 X(o=-1,f=-0.68) USER MOD Single : A 27 TYR OH : rot 165:sc= -0.598 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 160:sc= -0.189 (180deg=-0.645) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.383 X(o=-0.38,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -2.12! X(o=-2.1!,f=-1.7) USER MOD Single : A 63 THR OG1 : rot -57:sc= 0.666 USER MOD Single : A 64 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.892 14.506 -26.279 1.00 0.00 N ATOM 2 CA GLY A 1 -3.418 15.629 -25.524 1.00 0.00 C ATOM 3 C GLY A 1 -3.678 15.280 -24.072 1.00 0.00 C ATOM 4 O GLY A 1 -3.189 14.267 -23.573 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.990 14.776 -26.720 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.738 13.700 -25.640 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.571 14.236 -27.019 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.713 16.459 -25.574 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.345 15.970 -25.984 1.00 0.00 H new ATOM 8 N SER A 2 -4.449 16.123 -23.392 1.00 0.00 N ATOM 9 CA SER A 2 -4.769 15.901 -21.987 1.00 0.00 C ATOM 10 C SER A 2 -6.199 16.335 -21.680 1.00 0.00 C ATOM 11 O SER A 2 -6.901 16.855 -22.547 1.00 0.00 O ATOM 12 CB SER A 2 -3.790 16.664 -21.093 1.00 0.00 C ATOM 13 OG SER A 2 -3.823 16.173 -19.764 1.00 0.00 O ATOM 0 H SER A 2 -4.863 16.965 -23.791 1.00 0.00 H new ATOM 0 HA SER A 2 -4.680 14.834 -21.784 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.780 16.572 -21.493 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.039 17.725 -21.098 1.00 0.00 H new ATOM 0 HG SER A 2 -3.187 16.676 -19.213 1.00 0.00 H new ATOM 19 N SER A 3 -6.624 16.117 -20.440 1.00 0.00 N ATOM 20 CA SER A 3 -7.971 16.482 -20.018 1.00 0.00 C ATOM 21 C SER A 3 -9.012 15.933 -20.989 1.00 0.00 C ATOM 22 O SER A 3 -9.930 16.641 -21.400 1.00 0.00 O ATOM 23 CB SER A 3 -8.103 18.003 -19.918 1.00 0.00 C ATOM 24 OG SER A 3 -7.091 18.549 -19.090 1.00 0.00 O ATOM 0 H SER A 3 -6.055 15.689 -19.710 1.00 0.00 H new ATOM 0 HA SER A 3 -8.148 16.044 -19.036 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.040 18.443 -20.913 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.083 18.261 -19.517 1.00 0.00 H new ATOM 0 HG SER A 3 -7.196 19.522 -19.044 1.00 0.00 H new ATOM 30 N GLY A 4 -8.860 14.663 -21.353 1.00 0.00 N ATOM 31 CA GLY A 4 -9.793 14.038 -22.274 1.00 0.00 C ATOM 32 C GLY A 4 -11.154 13.803 -21.649 1.00 0.00 C ATOM 33 O GLY A 4 -12.170 14.272 -22.162 1.00 0.00 O ATOM 0 H GLY A 4 -8.108 14.056 -21.027 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.906 14.668 -23.156 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.383 13.087 -22.612 1.00 0.00 H new ATOM 37 N SER A 5 -11.175 13.072 -20.539 1.00 0.00 N ATOM 38 CA SER A 5 -12.423 12.770 -19.846 1.00 0.00 C ATOM 39 C SER A 5 -12.709 13.808 -18.766 1.00 0.00 C ATOM 40 O SER A 5 -11.829 14.577 -18.379 1.00 0.00 O ATOM 41 CB SER A 5 -12.360 11.374 -19.224 1.00 0.00 C ATOM 42 OG SER A 5 -13.656 10.815 -19.093 1.00 0.00 O ATOM 0 H SER A 5 -10.343 12.678 -20.100 1.00 0.00 H new ATOM 0 HA SER A 5 -13.232 12.799 -20.576 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.741 10.724 -19.843 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.884 11.430 -18.245 1.00 0.00 H new ATOM 0 HG SER A 5 -13.588 9.922 -18.695 1.00 0.00 H new ATOM 48 N SER A 6 -13.947 13.824 -18.283 1.00 0.00 N ATOM 49 CA SER A 6 -14.353 14.769 -17.250 1.00 0.00 C ATOM 50 C SER A 6 -15.776 14.483 -16.779 1.00 0.00 C ATOM 51 O SER A 6 -16.629 14.069 -17.563 1.00 0.00 O ATOM 52 CB SER A 6 -14.256 16.203 -17.774 1.00 0.00 C ATOM 53 OG SER A 6 -14.508 17.142 -16.743 1.00 0.00 O ATOM 0 H SER A 6 -14.687 13.193 -18.591 1.00 0.00 H new ATOM 0 HA SER A 6 -13.678 14.653 -16.402 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.264 16.374 -18.191 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.972 16.347 -18.584 1.00 0.00 H new ATOM 0 HG SER A 6 -14.438 18.051 -17.104 1.00 0.00 H new ATOM 59 N GLY A 7 -16.024 14.707 -15.492 1.00 0.00 N ATOM 60 CA GLY A 7 -17.343 14.468 -14.938 1.00 0.00 C ATOM 61 C GLY A 7 -17.294 14.040 -13.485 1.00 0.00 C ATOM 62 O GLY A 7 -16.491 13.187 -13.110 1.00 0.00 O ATOM 0 H GLY A 7 -15.334 15.050 -14.823 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.940 15.376 -15.026 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.845 13.698 -15.523 1.00 0.00 H new ATOM 66 N GLY A 8 -18.154 14.634 -12.664 1.00 0.00 N ATOM 67 CA GLY A 8 -18.187 14.298 -11.253 1.00 0.00 C ATOM 68 C GLY A 8 -17.597 15.389 -10.383 1.00 0.00 C ATOM 69 O GLY A 8 -16.442 15.305 -9.968 1.00 0.00 O ATOM 0 H GLY A 8 -18.829 15.343 -12.951 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.218 14.114 -10.951 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -17.637 13.371 -11.091 1.00 0.00 H new ATOM 73 N SER A 9 -18.392 16.418 -10.106 1.00 0.00 N ATOM 74 CA SER A 9 -17.940 17.534 -9.284 1.00 0.00 C ATOM 75 C SER A 9 -18.110 17.220 -7.801 1.00 0.00 C ATOM 76 O SER A 9 -18.620 16.162 -7.433 1.00 0.00 O ATOM 77 CB SER A 9 -18.716 18.804 -9.640 1.00 0.00 C ATOM 78 OG SER A 9 -18.290 19.330 -10.885 1.00 0.00 O ATOM 0 H SER A 9 -19.352 16.502 -10.439 1.00 0.00 H new ATOM 0 HA SER A 9 -16.881 17.695 -9.484 1.00 0.00 H new ATOM 0 HB2 SER A 9 -19.783 18.583 -9.681 1.00 0.00 H new ATOM 0 HB3 SER A 9 -18.575 19.551 -8.859 1.00 0.00 H new ATOM 0 HG SER A 9 -18.802 20.140 -11.090 1.00 0.00 H new ATOM 84 N GLY A 10 -17.678 18.148 -6.952 1.00 0.00 N ATOM 85 CA GLY A 10 -17.790 17.952 -5.519 1.00 0.00 C ATOM 86 C GLY A 10 -18.752 18.930 -4.873 1.00 0.00 C ATOM 87 O GLY A 10 -18.341 19.804 -4.110 1.00 0.00 O ATOM 0 H GLY A 10 -17.253 19.032 -7.232 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.124 16.934 -5.320 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -16.806 18.060 -5.063 1.00 0.00 H new ATOM 91 N HIS A 11 -20.037 18.784 -5.181 1.00 0.00 N ATOM 92 CA HIS A 11 -21.060 19.662 -4.626 1.00 0.00 C ATOM 93 C HIS A 11 -21.150 19.503 -3.111 1.00 0.00 C ATOM 94 O HIS A 11 -21.170 20.489 -2.373 1.00 0.00 O ATOM 95 CB HIS A 11 -22.418 19.365 -5.263 1.00 0.00 C ATOM 96 CG HIS A 11 -22.419 19.487 -6.756 1.00 0.00 C ATOM 97 ND1 HIS A 11 -23.008 20.540 -7.424 1.00 0.00 N ATOM 98 CD2 HIS A 11 -21.897 18.682 -7.710 1.00 0.00 C ATOM 99 CE1 HIS A 11 -22.849 20.376 -8.725 1.00 0.00 C ATOM 100 NE2 HIS A 11 -22.178 19.256 -8.925 1.00 0.00 N ATOM 0 H HIS A 11 -20.394 18.066 -5.812 1.00 0.00 H new ATOM 0 HA HIS A 11 -20.780 20.691 -4.849 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -22.726 18.356 -4.989 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -23.161 20.048 -4.850 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -21.359 17.760 -7.546 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -23.207 21.044 -9.494 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -21.912 18.879 -9.835 1.00 0.00 H new ATOM 109 N PHE A 12 -21.203 18.257 -2.654 1.00 0.00 N ATOM 110 CA PHE A 12 -21.292 17.969 -1.227 1.00 0.00 C ATOM 111 C PHE A 12 -19.909 17.977 -0.583 1.00 0.00 C ATOM 112 O PHE A 12 -18.896 17.807 -1.261 1.00 0.00 O ATOM 113 CB PHE A 12 -21.965 16.613 -1.000 1.00 0.00 C ATOM 114 CG PHE A 12 -23.465 16.685 -0.969 1.00 0.00 C ATOM 115 CD1 PHE A 12 -24.200 16.591 -2.140 1.00 0.00 C ATOM 116 CD2 PHE A 12 -24.139 16.847 0.230 1.00 0.00 C ATOM 117 CE1 PHE A 12 -25.581 16.659 -2.114 1.00 0.00 C ATOM 118 CE2 PHE A 12 -25.519 16.914 0.263 1.00 0.00 C ATOM 119 CZ PHE A 12 -26.241 16.819 -0.911 1.00 0.00 C ATOM 0 H PHE A 12 -21.186 17.430 -3.251 1.00 0.00 H new ATOM 0 HA PHE A 12 -21.895 18.749 -0.761 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -21.659 15.928 -1.790 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -21.610 16.193 -0.059 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -23.689 16.463 -3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -23.579 16.922 1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -26.143 16.587 -3.033 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -26.032 17.040 1.205 1.00 0.00 H new ATOM 0 HZ PHE A 12 -27.320 16.870 -0.888 1.00 0.00 H new ATOM 129 N ARG A 13 -19.876 18.178 0.730 1.00 0.00 N ATOM 130 CA ARG A 13 -18.618 18.211 1.466 1.00 0.00 C ATOM 131 C ARG A 13 -18.658 17.254 2.655 1.00 0.00 C ATOM 132 O ARG A 13 -18.678 17.683 3.809 1.00 0.00 O ATOM 133 CB ARG A 13 -18.323 19.631 1.951 1.00 0.00 C ATOM 134 CG ARG A 13 -19.466 20.257 2.734 1.00 0.00 C ATOM 135 CD ARG A 13 -20.451 20.962 1.814 1.00 0.00 C ATOM 136 NE ARG A 13 -21.099 22.094 2.471 1.00 0.00 N ATOM 137 CZ ARG A 13 -21.863 22.975 1.833 1.00 0.00 C ATOM 138 NH1 ARG A 13 -22.073 22.854 0.530 1.00 0.00 N ATOM 139 NH2 ARG A 13 -22.418 23.978 2.501 1.00 0.00 N ATOM 0 H ARG A 13 -20.706 18.320 1.306 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.823 17.892 0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -17.431 19.614 2.577 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.096 20.260 1.090 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -19.985 19.485 3.302 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -19.067 20.969 3.456 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -19.929 21.310 0.923 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -21.209 20.252 1.483 1.00 0.00 H new ATOM 0 HE ARG A 13 -20.958 22.215 3.474 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -21.648 22.083 0.014 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -22.660 23.531 0.043 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -22.258 24.073 3.504 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -23.004 24.654 2.012 1.00 0.00 H new ATOM 153 N CYS A 14 -18.671 15.958 2.364 1.00 0.00 N ATOM 154 CA CYS A 14 -18.710 14.941 3.408 1.00 0.00 C ATOM 155 C CYS A 14 -17.497 15.056 4.326 1.00 0.00 C ATOM 156 O CYS A 14 -16.585 15.843 4.070 1.00 0.00 O ATOM 157 CB CYS A 14 -18.763 13.544 2.787 1.00 0.00 C ATOM 158 SG CYS A 14 -17.348 13.151 1.732 1.00 0.00 S ATOM 0 H CYS A 14 -18.655 15.587 1.414 1.00 0.00 H new ATOM 0 HA CYS A 14 -19.609 15.101 4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -18.823 12.805 3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -19.677 13.454 2.200 1.00 0.00 H new ATOM 0 HG CYS A 14 -17.483 11.949 1.255 1.00 0.00 H new ATOM 164 N ASP A 15 -17.494 14.269 5.396 1.00 0.00 N ATOM 165 CA ASP A 15 -16.394 14.283 6.353 1.00 0.00 C ATOM 166 C ASP A 15 -15.460 13.098 6.125 1.00 0.00 C ATOM 167 O ASP A 15 -15.047 12.430 7.072 1.00 0.00 O ATOM 168 CB ASP A 15 -16.934 14.255 7.783 1.00 0.00 C ATOM 169 CG ASP A 15 -15.828 14.179 8.818 1.00 0.00 C ATOM 170 OD1 ASP A 15 -14.717 14.674 8.536 1.00 0.00 O ATOM 171 OD2 ASP A 15 -16.073 13.623 9.909 1.00 0.00 O ATOM 0 H ASP A 15 -18.241 13.613 5.623 1.00 0.00 H new ATOM 0 HA ASP A 15 -15.828 15.202 6.205 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -17.532 15.149 7.960 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.598 13.398 7.901 1.00 0.00 H new ATOM 176 N SER A 16 -15.133 12.844 4.862 1.00 0.00 N ATOM 177 CA SER A 16 -14.252 11.736 4.509 1.00 0.00 C ATOM 178 C SER A 16 -12.902 12.251 4.019 1.00 0.00 C ATOM 179 O SER A 16 -12.726 12.535 2.834 1.00 0.00 O ATOM 180 CB SER A 16 -14.900 10.865 3.431 1.00 0.00 C ATOM 181 OG SER A 16 -14.257 9.606 3.338 1.00 0.00 O ATOM 0 H SER A 16 -15.464 13.390 4.066 1.00 0.00 H new ATOM 0 HA SER A 16 -14.089 11.134 5.403 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.956 10.722 3.661 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.850 11.374 2.469 1.00 0.00 H new ATOM 0 HG SER A 16 -14.691 9.068 2.643 1.00 0.00 H new ATOM 187 N SER A 17 -11.951 12.368 4.940 1.00 0.00 N ATOM 188 CA SER A 17 -10.617 12.852 4.605 1.00 0.00 C ATOM 189 C SER A 17 -9.559 11.806 4.941 1.00 0.00 C ATOM 190 O SER A 17 -8.516 11.732 4.292 1.00 0.00 O ATOM 191 CB SER A 17 -10.320 14.153 5.353 1.00 0.00 C ATOM 192 OG SER A 17 -10.872 14.128 6.659 1.00 0.00 O ATOM 0 H SER A 17 -12.080 12.134 5.924 1.00 0.00 H new ATOM 0 HA SER A 17 -10.586 13.043 3.532 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.242 14.304 5.413 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.729 14.997 4.798 1.00 0.00 H new ATOM 0 HG SER A 17 -10.667 14.970 7.117 1.00 0.00 H new ATOM 198 N ARG A 18 -9.837 10.999 5.959 1.00 0.00 N ATOM 199 CA ARG A 18 -8.909 9.957 6.383 1.00 0.00 C ATOM 200 C ARG A 18 -9.517 8.572 6.179 1.00 0.00 C ATOM 201 O ARG A 18 -9.435 7.712 7.056 1.00 0.00 O ATOM 202 CB ARG A 18 -8.532 10.148 7.854 1.00 0.00 C ATOM 203 CG ARG A 18 -7.770 11.436 8.124 1.00 0.00 C ATOM 204 CD ARG A 18 -7.988 11.922 9.548 1.00 0.00 C ATOM 205 NE ARG A 18 -6.860 12.711 10.036 1.00 0.00 N ATOM 206 CZ ARG A 18 -6.683 13.030 11.313 1.00 0.00 C ATOM 207 NH1 ARG A 18 -7.557 12.630 12.227 1.00 0.00 N ATOM 208 NH2 ARG A 18 -5.631 13.751 11.679 1.00 0.00 N ATOM 0 H ARG A 18 -10.697 11.046 6.506 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.010 10.035 5.771 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.440 10.139 8.457 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.926 9.302 8.178 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.706 11.274 7.952 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.092 12.205 7.422 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.896 12.523 9.591 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.142 11.065 10.204 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.170 13.035 9.358 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.367 12.076 11.950 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.419 12.876 13.207 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.957 14.061 10.979 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.496 13.995 12.660 1.00 0.00 H new ATOM 222 N TRP A 19 -10.126 8.365 5.018 1.00 0.00 N ATOM 223 CA TRP A 19 -10.748 7.085 4.699 1.00 0.00 C ATOM 224 C TRP A 19 -10.504 6.709 3.241 1.00 0.00 C ATOM 225 O TRP A 19 -10.161 7.559 2.419 1.00 0.00 O ATOM 226 CB TRP A 19 -12.251 7.140 4.979 1.00 0.00 C ATOM 227 CG TRP A 19 -12.580 7.644 6.352 1.00 0.00 C ATOM 228 CD1 TRP A 19 -12.561 8.942 6.775 1.00 0.00 C ATOM 229 CD2 TRP A 19 -12.977 6.858 7.480 1.00 0.00 C ATOM 230 NE1 TRP A 19 -12.921 9.010 8.099 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.183 7.745 8.555 1.00 0.00 C ATOM 232 CE3 TRP A 19 -13.180 5.491 7.688 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -13.580 7.308 9.816 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -13.574 5.059 8.940 1.00 0.00 C ATOM 235 CH2 TRP A 19 -13.772 5.965 9.990 1.00 0.00 C ATOM 0 H TRP A 19 -10.203 9.067 4.282 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.295 6.322 5.333 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.728 7.783 4.239 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.674 6.143 4.854 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -12.301 9.790 6.159 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -12.983 9.864 8.653 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -13.032 4.785 6.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -13.731 8.004 10.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -13.732 4.005 9.112 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -14.082 5.596 10.956 1.00 0.00 H new ATOM 246 N CYS A 20 -10.682 5.430 2.927 1.00 0.00 N ATOM 247 CA CYS A 20 -10.481 4.941 1.568 1.00 0.00 C ATOM 248 C CYS A 20 -11.731 4.233 1.054 1.00 0.00 C ATOM 249 O CYS A 20 -12.619 3.876 1.829 1.00 0.00 O ATOM 250 CB CYS A 20 -9.285 3.988 1.518 1.00 0.00 C ATOM 251 SG CYS A 20 -7.790 4.628 2.339 1.00 0.00 S ATOM 0 H CYS A 20 -10.965 4.713 3.595 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.281 5.799 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.567 3.044 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.050 3.771 0.476 1.00 0.00 H new ATOM 256 N HIS A 21 -11.794 4.033 -0.259 1.00 0.00 N ATOM 257 CA HIS A 21 -12.935 3.367 -0.877 1.00 0.00 C ATOM 258 C HIS A 21 -12.510 2.622 -2.139 1.00 0.00 C ATOM 259 O HIS A 21 -11.829 3.178 -3.000 1.00 0.00 O ATOM 260 CB HIS A 21 -14.025 4.385 -1.214 1.00 0.00 C ATOM 261 CG HIS A 21 -15.040 3.874 -2.190 1.00 0.00 C ATOM 262 ND1 HIS A 21 -16.242 3.319 -1.804 1.00 0.00 N ATOM 263 CD2 HIS A 21 -15.028 3.838 -3.543 1.00 0.00 C ATOM 264 CE1 HIS A 21 -16.924 2.962 -2.878 1.00 0.00 C ATOM 265 NE2 HIS A 21 -16.210 3.266 -3.946 1.00 0.00 N ATOM 0 H HIS A 21 -11.069 4.323 -0.915 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.332 2.643 -0.165 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -14.532 4.679 -0.295 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -13.559 5.282 -1.623 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -14.236 4.193 -4.186 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -17.900 2.500 -2.882 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -16.490 3.103 -4.913 1.00 0.00 H new ATOM 274 N ASP A 22 -12.917 1.361 -2.240 1.00 0.00 N ATOM 275 CA ASP A 22 -12.579 0.540 -3.397 1.00 0.00 C ATOM 276 C ASP A 22 -13.821 -0.147 -3.957 1.00 0.00 C ATOM 277 O ASP A 22 -14.184 0.054 -5.115 1.00 0.00 O ATOM 278 CB ASP A 22 -11.531 -0.507 -3.017 1.00 0.00 C ATOM 279 CG ASP A 22 -11.372 -1.579 -4.077 1.00 0.00 C ATOM 280 OD1 ASP A 22 -11.343 -1.230 -5.275 1.00 0.00 O ATOM 281 OD2 ASP A 22 -11.276 -2.768 -3.707 1.00 0.00 O ATOM 0 H ASP A 22 -13.481 0.886 -1.535 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.168 1.193 -4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.572 -0.015 -2.856 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.813 -0.973 -2.073 1.00 0.00 H new ATOM 286 N ASN A 23 -14.468 -0.959 -3.127 1.00 0.00 N ATOM 287 CA ASN A 23 -15.668 -1.676 -3.540 1.00 0.00 C ATOM 288 C ASN A 23 -16.819 -1.412 -2.574 1.00 0.00 C ATOM 289 O ASN A 23 -17.565 -2.323 -2.217 1.00 0.00 O ATOM 290 CB ASN A 23 -15.388 -3.178 -3.619 1.00 0.00 C ATOM 291 CG ASN A 23 -16.275 -3.880 -4.629 1.00 0.00 C ATOM 292 OD1 ASN A 23 -16.393 -3.446 -5.775 1.00 0.00 O ATOM 293 ND2 ASN A 23 -16.904 -4.971 -4.207 1.00 0.00 N ATOM 0 H ASN A 23 -14.181 -1.137 -2.164 1.00 0.00 H new ATOM 0 HA ASN A 23 -15.955 -1.314 -4.527 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.343 -3.336 -3.886 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -15.537 -3.625 -2.636 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -17.514 -5.485 -4.842 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -16.777 -5.294 -3.248 1.00 0.00 H new ATOM 300 N GLY A 24 -16.958 -0.158 -2.156 1.00 0.00 N ATOM 301 CA GLY A 24 -18.020 0.204 -1.236 1.00 0.00 C ATOM 302 C GLY A 24 -17.712 -0.197 0.193 1.00 0.00 C ATOM 303 O GLY A 24 -18.587 -0.676 0.914 1.00 0.00 O ATOM 0 H GLY A 24 -16.354 0.614 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.184 1.281 -1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.948 -0.273 -1.552 1.00 0.00 H new ATOM 307 N VAL A 25 -16.463 -0.002 0.604 1.00 0.00 N ATOM 308 CA VAL A 25 -16.040 -0.348 1.956 1.00 0.00 C ATOM 309 C VAL A 25 -15.079 0.695 2.515 1.00 0.00 C ATOM 310 O VAL A 25 -14.156 1.133 1.831 1.00 0.00 O ATOM 311 CB VAL A 25 -15.361 -1.730 1.996 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.884 -2.050 3.405 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.310 -2.804 1.489 1.00 0.00 C ATOM 0 H VAL A 25 -15.726 0.394 0.020 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.939 -0.376 2.571 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.491 -1.707 1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.407 -3.030 3.414 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.167 -1.295 3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.736 -2.055 4.085 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.814 -3.774 1.524 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.200 -2.829 2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.597 -2.580 0.462 1.00 0.00 H new ATOM 323 N ASN A 26 -15.303 1.089 3.765 1.00 0.00 N ATOM 324 CA ASN A 26 -14.456 2.082 4.417 1.00 0.00 C ATOM 325 C ASN A 26 -13.263 1.417 5.096 1.00 0.00 C ATOM 326 O ASN A 26 -13.421 0.680 6.070 1.00 0.00 O ATOM 327 CB ASN A 26 -15.265 2.876 5.444 1.00 0.00 C ATOM 328 CG ASN A 26 -16.060 1.980 6.373 1.00 0.00 C ATOM 329 OD1 ASN A 26 -15.592 1.613 7.451 1.00 0.00 O ATOM 330 ND2 ASN A 26 -17.270 1.622 5.958 1.00 0.00 N ATOM 0 H ASN A 26 -16.063 0.736 4.346 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.083 2.764 3.653 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.590 3.497 6.033 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.945 3.550 4.924 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.851 1.019 6.540 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -17.618 1.950 5.057 1.00 0.00 H new ATOM 337 N TYR A 27 -12.070 1.682 4.577 1.00 0.00 N ATOM 338 CA TYR A 27 -10.850 1.108 5.131 1.00 0.00 C ATOM 339 C TYR A 27 -10.082 2.145 5.946 1.00 0.00 C ATOM 340 O TYR A 27 -10.077 3.331 5.617 1.00 0.00 O ATOM 341 CB TYR A 27 -9.962 0.564 4.011 1.00 0.00 C ATOM 342 CG TYR A 27 -10.709 -0.280 3.003 1.00 0.00 C ATOM 343 CD1 TYR A 27 -11.092 -1.581 3.305 1.00 0.00 C ATOM 344 CD2 TYR A 27 -11.031 0.224 1.749 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.774 -2.356 2.386 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.714 -0.544 0.825 1.00 0.00 C ATOM 347 CZ TYR A 27 -12.082 -1.833 1.148 1.00 0.00 C ATOM 348 OH TYR A 27 -12.762 -2.601 0.231 1.00 0.00 O ATOM 0 H TYR A 27 -11.922 2.291 3.773 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.132 0.288 5.792 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.490 1.400 3.494 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.162 -0.032 4.450 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.853 -1.994 4.274 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.743 1.233 1.492 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.064 -3.366 2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.958 -0.137 -0.145 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.110 -2.027 -0.483 1.00 0.00 H new ATOM 358 N LYS A 28 -9.433 1.688 7.011 1.00 0.00 N ATOM 359 CA LYS A 28 -8.659 2.572 7.874 1.00 0.00 C ATOM 360 C LYS A 28 -7.192 2.596 7.454 1.00 0.00 C ATOM 361 O LYS A 28 -6.606 1.555 7.156 1.00 0.00 O ATOM 362 CB LYS A 28 -8.775 2.126 9.333 1.00 0.00 C ATOM 363 CG LYS A 28 -9.966 2.726 10.060 1.00 0.00 C ATOM 364 CD LYS A 28 -9.874 2.504 11.560 1.00 0.00 C ATOM 365 CE LYS A 28 -10.482 1.170 11.964 1.00 0.00 C ATOM 366 NZ LYS A 28 -9.975 0.706 13.285 1.00 0.00 N ATOM 0 H LYS A 28 -9.428 0.709 7.298 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.064 3.579 7.775 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.849 1.039 9.367 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.862 2.400 9.861 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.019 3.795 9.852 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.886 2.281 9.681 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.830 2.538 11.871 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.388 3.312 12.081 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.567 1.263 12.004 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.254 0.422 11.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.413 -0.206 13.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.942 0.593 13.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.215 1.407 14.015 1.00 0.00 H new ATOM 380 N ILE A 29 -6.607 3.788 7.434 1.00 0.00 N ATOM 381 CA ILE A 29 -5.208 3.945 7.053 1.00 0.00 C ATOM 382 C ILE A 29 -4.348 2.838 7.652 1.00 0.00 C ATOM 383 O ILE A 29 -4.223 2.725 8.871 1.00 0.00 O ATOM 384 CB ILE A 29 -4.653 5.311 7.500 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.443 6.446 6.845 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.175 5.419 7.157 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.205 7.795 7.487 1.00 0.00 C ATOM 0 H ILE A 29 -7.079 4.659 7.677 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.168 3.884 5.965 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.762 5.396 8.581 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.176 6.502 5.790 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.507 6.212 6.892 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.797 6.389 7.479 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.625 4.628 7.666 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.043 5.317 6.080 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.796 8.552 6.972 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.499 7.756 8.536 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.148 8.050 7.416 1.00 0.00 H new ATOM 399 N GLY A 30 -3.753 2.024 6.785 1.00 0.00 N ATOM 400 CA GLY A 30 -2.910 0.937 7.247 1.00 0.00 C ATOM 401 C GLY A 30 -3.559 -0.420 7.062 1.00 0.00 C ATOM 402 O GLY A 30 -2.890 -1.393 6.718 1.00 0.00 O ATOM 0 H GLY A 30 -3.840 2.098 5.771 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.964 0.960 6.706 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.678 1.084 8.302 1.00 0.00 H new ATOM 406 N GLU A 31 -4.867 -0.485 7.292 1.00 0.00 N ATOM 407 CA GLU A 31 -5.606 -1.734 7.150 1.00 0.00 C ATOM 408 C GLU A 31 -5.277 -2.414 5.824 1.00 0.00 C ATOM 409 O GLU A 31 -4.593 -1.843 4.973 1.00 0.00 O ATOM 410 CB GLU A 31 -7.111 -1.476 7.244 1.00 0.00 C ATOM 411 CG GLU A 31 -7.644 -1.492 8.667 1.00 0.00 C ATOM 412 CD GLU A 31 -9.156 -1.585 8.722 1.00 0.00 C ATOM 413 OE1 GLU A 31 -9.820 -0.990 7.847 1.00 0.00 O ATOM 414 OE2 GLU A 31 -9.676 -2.252 9.641 1.00 0.00 O ATOM 0 H GLU A 31 -5.436 0.312 7.577 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.307 -2.397 7.962 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.334 -0.509 6.792 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.638 -2.230 6.659 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.212 -2.337 9.203 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.320 -0.588 9.183 1.00 0.00 H new ATOM 421 N LYS A 32 -5.768 -3.636 5.654 1.00 0.00 N ATOM 422 CA LYS A 32 -5.529 -4.395 4.433 1.00 0.00 C ATOM 423 C LYS A 32 -6.726 -5.279 4.098 1.00 0.00 C ATOM 424 O LYS A 32 -7.390 -5.804 4.991 1.00 0.00 O ATOM 425 CB LYS A 32 -4.271 -5.255 4.580 1.00 0.00 C ATOM 426 CG LYS A 32 -3.042 -4.468 4.998 1.00 0.00 C ATOM 427 CD LYS A 32 -2.912 -4.397 6.511 1.00 0.00 C ATOM 428 CE LYS A 32 -1.464 -4.216 6.938 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.769 -5.521 7.112 1.00 0.00 N ATOM 0 H LYS A 32 -6.335 -4.123 6.348 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.384 -3.686 3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.459 -6.037 5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.068 -5.753 3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.151 -4.933 4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.099 -3.459 4.589 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.510 -3.569 6.890 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.312 -5.309 6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.937 -3.621 6.192 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.429 -3.658 7.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.215 -5.354 7.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.256 -6.079 7.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.780 -6.043 6.212 1.00 0.00 H new ATOM 443 N TRP A 33 -6.993 -5.441 2.807 1.00 0.00 N ATOM 444 CA TRP A 33 -8.110 -6.263 2.355 1.00 0.00 C ATOM 445 C TRP A 33 -7.727 -7.067 1.118 1.00 0.00 C ATOM 446 O TRP A 33 -6.647 -6.884 0.556 1.00 0.00 O ATOM 447 CB TRP A 33 -9.326 -5.387 2.053 1.00 0.00 C ATOM 448 CG TRP A 33 -9.050 -4.315 1.043 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.301 -4.369 -0.298 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.468 -3.031 1.293 1.00 0.00 C ATOM 451 NE1 TRP A 33 -8.910 -3.195 -0.897 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.397 -2.358 0.058 1.00 0.00 C ATOM 453 CE3 TRP A 33 -8.003 -2.383 2.441 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -7.878 -1.071 -0.060 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.488 -1.106 2.322 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.429 -0.461 1.080 1.00 0.00 C ATOM 0 H TRP A 33 -6.452 -5.014 2.055 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.363 -6.959 3.154 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.138 -6.017 1.690 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.670 -4.925 2.978 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.742 -5.210 -0.812 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.989 -2.982 -1.891 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.045 -2.871 3.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.831 -0.572 -1.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.125 -0.596 3.202 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.021 0.537 1.021 1.00 0.00 H new ATOM 467 N ASP A 34 -8.619 -7.958 0.697 1.00 0.00 N ATOM 468 CA ASP A 34 -8.375 -8.789 -0.476 1.00 0.00 C ATOM 469 C ASP A 34 -9.153 -8.270 -1.681 1.00 0.00 C ATOM 470 O ASP A 34 -10.191 -7.626 -1.532 1.00 0.00 O ATOM 471 CB ASP A 34 -8.764 -10.240 -0.189 1.00 0.00 C ATOM 472 CG ASP A 34 -8.271 -10.715 1.164 1.00 0.00 C ATOM 473 OD1 ASP A 34 -7.311 -10.114 1.689 1.00 0.00 O ATOM 474 OD2 ASP A 34 -8.844 -11.688 1.697 1.00 0.00 O ATOM 0 H ASP A 34 -9.517 -8.123 1.151 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.311 -8.745 -0.707 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.849 -10.338 -0.232 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.355 -10.884 -0.968 1.00 0.00 H new ATOM 479 N ARG A 35 -8.642 -8.554 -2.875 1.00 0.00 N ATOM 480 CA ARG A 35 -9.288 -8.114 -4.106 1.00 0.00 C ATOM 481 C ARG A 35 -8.893 -9.009 -5.277 1.00 0.00 C ATOM 482 O ARG A 35 -8.154 -9.979 -5.107 1.00 0.00 O ATOM 483 CB ARG A 35 -8.914 -6.662 -4.412 1.00 0.00 C ATOM 484 CG ARG A 35 -7.419 -6.439 -4.574 1.00 0.00 C ATOM 485 CD ARG A 35 -7.128 -5.292 -5.529 1.00 0.00 C ATOM 486 NE ARG A 35 -7.760 -5.490 -6.831 1.00 0.00 N ATOM 487 CZ ARG A 35 -7.776 -4.568 -7.787 1.00 0.00 C ATOM 488 NH1 ARG A 35 -7.198 -3.391 -7.588 1.00 0.00 N ATOM 489 NH2 ARG A 35 -8.371 -4.822 -8.945 1.00 0.00 N ATOM 0 H ARG A 35 -7.783 -9.086 -3.016 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.367 -8.183 -3.966 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.420 -6.350 -5.325 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.283 -6.024 -3.609 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.974 -6.226 -3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.952 -7.351 -4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.482 -4.358 -5.092 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.050 -5.194 -5.660 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.214 -6.385 -7.016 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.740 -3.192 -6.699 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.212 -2.685 -8.324 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.817 -5.726 -9.102 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.383 -4.113 -9.679 1.00 0.00 H new ATOM 503 N GLN A 36 -9.392 -8.677 -6.463 1.00 0.00 N ATOM 504 CA GLN A 36 -9.092 -9.453 -7.661 1.00 0.00 C ATOM 505 C GLN A 36 -7.932 -8.834 -8.434 1.00 0.00 C ATOM 506 O GLN A 36 -7.720 -7.623 -8.391 1.00 0.00 O ATOM 507 CB GLN A 36 -10.328 -9.542 -8.559 1.00 0.00 C ATOM 508 CG GLN A 36 -10.105 -10.361 -9.820 1.00 0.00 C ATOM 509 CD GLN A 36 -11.299 -10.329 -10.755 1.00 0.00 C ATOM 510 OE1 GLN A 36 -11.870 -9.270 -11.015 1.00 0.00 O ATOM 511 NE2 GLN A 36 -11.682 -11.493 -11.266 1.00 0.00 N ATOM 0 H GLN A 36 -10.005 -7.877 -6.620 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.803 -10.457 -7.350 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.149 -9.980 -7.991 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.637 -8.535 -8.839 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.227 -9.982 -10.344 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -9.891 -11.394 -9.545 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.179 -12.347 -11.023 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.479 -11.534 -11.902 1.00 0.00 H new ATOM 520 N GLY A 37 -7.183 -9.674 -9.141 1.00 0.00 N ATOM 521 CA GLY A 37 -6.052 -9.191 -9.913 1.00 0.00 C ATOM 522 C GLY A 37 -6.373 -9.057 -11.388 1.00 0.00 C ATOM 523 O GLY A 37 -7.440 -9.474 -11.838 1.00 0.00 O ATOM 0 H GLY A 37 -7.339 -10.681 -9.193 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.737 -8.223 -9.523 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.212 -9.874 -9.788 1.00 0.00 H new ATOM 527 N GLU A 38 -5.447 -8.473 -12.143 1.00 0.00 N ATOM 528 CA GLU A 38 -5.639 -8.284 -13.576 1.00 0.00 C ATOM 529 C GLU A 38 -5.808 -9.625 -14.284 1.00 0.00 C ATOM 530 O GLU A 38 -6.641 -9.766 -15.178 1.00 0.00 O ATOM 531 CB GLU A 38 -4.454 -7.523 -14.175 1.00 0.00 C ATOM 532 CG GLU A 38 -4.181 -6.190 -13.499 1.00 0.00 C ATOM 533 CD GLU A 38 -2.988 -5.468 -14.093 1.00 0.00 C ATOM 534 OE1 GLU A 38 -1.954 -6.127 -14.329 1.00 0.00 O ATOM 535 OE2 GLU A 38 -3.088 -4.244 -14.321 1.00 0.00 O ATOM 0 H GLU A 38 -4.558 -8.123 -11.786 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.548 -7.700 -13.722 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.562 -8.145 -14.106 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.642 -7.351 -15.235 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.064 -5.556 -13.584 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.008 -6.355 -12.435 1.00 0.00 H new ATOM 542 N ASN A 39 -5.009 -10.606 -13.878 1.00 0.00 N ATOM 543 CA ASN A 39 -5.069 -11.936 -14.474 1.00 0.00 C ATOM 544 C ASN A 39 -6.227 -12.741 -13.894 1.00 0.00 C ATOM 545 O ASN A 39 -7.097 -13.213 -14.625 1.00 0.00 O ATOM 546 CB ASN A 39 -3.751 -12.680 -14.245 1.00 0.00 C ATOM 547 CG ASN A 39 -3.233 -12.516 -12.829 1.00 0.00 C ATOM 548 OD1 ASN A 39 -3.571 -13.297 -11.939 1.00 0.00 O ATOM 549 ND2 ASN A 39 -2.409 -11.497 -12.615 1.00 0.00 N ATOM 0 H ASN A 39 -4.313 -10.506 -13.139 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.232 -11.819 -15.545 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.894 -13.740 -14.456 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.003 -12.313 -14.948 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.028 -11.336 -11.682 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.157 -10.875 -13.383 1.00 0.00 H new ATOM 556 N GLY A 40 -6.232 -12.894 -12.573 1.00 0.00 N ATOM 557 CA GLY A 40 -7.288 -13.641 -11.916 1.00 0.00 C ATOM 558 C GLY A 40 -7.015 -13.856 -10.440 1.00 0.00 C ATOM 559 O GLY A 40 -7.944 -13.937 -9.637 1.00 0.00 O ATOM 0 H GLY A 40 -5.523 -12.514 -11.946 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.232 -13.109 -12.034 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.403 -14.608 -12.406 1.00 0.00 H new ATOM 563 N GLN A 41 -5.738 -13.950 -10.084 1.00 0.00 N ATOM 564 CA GLN A 41 -5.347 -14.159 -8.695 1.00 0.00 C ATOM 565 C GLN A 41 -5.861 -13.030 -7.808 1.00 0.00 C ATOM 566 O GLN A 41 -6.485 -12.085 -8.290 1.00 0.00 O ATOM 567 CB GLN A 41 -3.825 -14.260 -8.582 1.00 0.00 C ATOM 568 CG GLN A 41 -3.098 -12.990 -8.994 1.00 0.00 C ATOM 569 CD GLN A 41 -1.674 -13.252 -9.443 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.390 -13.316 -10.639 1.00 0.00 O ATOM 571 NE2 GLN A 41 -0.769 -13.404 -8.483 1.00 0.00 N ATOM 0 H GLN A 41 -4.957 -13.885 -10.737 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.793 -15.094 -8.355 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.561 -14.502 -7.553 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.477 -15.085 -9.203 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.647 -12.508 -9.803 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.088 -12.293 -8.156 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.049 -13.343 -7.504 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.206 -13.582 -8.725 1.00 0.00 H new ATOM 580 N MET A 42 -5.594 -13.135 -6.511 1.00 0.00 N ATOM 581 CA MET A 42 -6.030 -12.121 -5.557 1.00 0.00 C ATOM 582 C MET A 42 -4.889 -11.166 -5.220 1.00 0.00 C ATOM 583 O MET A 42 -3.726 -11.565 -5.177 1.00 0.00 O ATOM 584 CB MET A 42 -6.551 -12.783 -4.280 1.00 0.00 C ATOM 585 CG MET A 42 -5.462 -13.442 -3.449 1.00 0.00 C ATOM 586 SD MET A 42 -5.926 -13.628 -1.717 1.00 0.00 S ATOM 587 CE MET A 42 -5.129 -12.195 -0.996 1.00 0.00 C ATOM 0 H MET A 42 -5.078 -13.911 -6.096 1.00 0.00 H new ATOM 0 HA MET A 42 -6.836 -11.548 -6.016 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.057 -12.033 -3.672 1.00 0.00 H new ATOM 0 HB3 MET A 42 -7.296 -13.532 -4.547 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.234 -14.422 -3.867 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.550 -12.848 -3.515 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.325 -12.171 0.076 1.00 0.00 H new ATOM 0 HE2 MET A 42 -4.054 -12.252 -1.167 1.00 0.00 H new ATOM 0 HE3 MET A 42 -5.523 -11.289 -1.457 1.00 0.00 H new ATOM 597 N MET A 43 -5.231 -9.904 -4.983 1.00 0.00 N ATOM 598 CA MET A 43 -4.234 -8.893 -4.649 1.00 0.00 C ATOM 599 C MET A 43 -4.549 -8.242 -3.306 1.00 0.00 C ATOM 600 O MET A 43 -5.713 -8.032 -2.965 1.00 0.00 O ATOM 601 CB MET A 43 -4.172 -7.826 -5.744 1.00 0.00 C ATOM 602 CG MET A 43 -3.797 -8.379 -7.110 1.00 0.00 C ATOM 603 SD MET A 43 -3.206 -7.101 -8.237 1.00 0.00 S ATOM 604 CE MET A 43 -1.598 -6.746 -7.534 1.00 0.00 C ATOM 0 H MET A 43 -6.190 -9.557 -5.016 1.00 0.00 H new ATOM 0 HA MET A 43 -3.264 -9.385 -4.576 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.141 -7.332 -5.814 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.447 -7.065 -5.458 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.024 -9.139 -6.991 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.664 -8.872 -7.549 1.00 0.00 H new ATOM 0 HE1 MET A 43 -0.972 -6.261 -8.283 1.00 0.00 H new ATOM 0 HE2 MET A 43 -1.714 -6.085 -6.675 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.127 -7.676 -7.215 1.00 0.00 H new ATOM 614 N SER A 44 -3.505 -7.925 -2.548 1.00 0.00 N ATOM 615 CA SER A 44 -3.671 -7.301 -1.240 1.00 0.00 C ATOM 616 C SER A 44 -3.396 -5.802 -1.314 1.00 0.00 C ATOM 617 O SER A 44 -2.373 -5.372 -1.846 1.00 0.00 O ATOM 618 CB SER A 44 -2.736 -7.952 -0.219 1.00 0.00 C ATOM 619 OG SER A 44 -3.202 -9.238 0.153 1.00 0.00 O ATOM 0 H SER A 44 -2.535 -8.090 -2.817 1.00 0.00 H new ATOM 0 HA SER A 44 -4.703 -7.448 -0.923 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.733 -8.033 -0.639 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.661 -7.319 0.665 1.00 0.00 H new ATOM 0 HG SER A 44 -2.586 -9.633 0.805 1.00 0.00 H new ATOM 625 N CYS A 45 -4.319 -5.011 -0.777 1.00 0.00 N ATOM 626 CA CYS A 45 -4.180 -3.560 -0.782 1.00 0.00 C ATOM 627 C CYS A 45 -3.983 -3.028 0.635 1.00 0.00 C ATOM 628 O CYS A 45 -4.538 -3.564 1.595 1.00 0.00 O ATOM 629 CB CYS A 45 -5.411 -2.910 -1.415 1.00 0.00 C ATOM 630 SG CYS A 45 -5.747 -3.458 -3.120 1.00 0.00 S ATOM 0 H CYS A 45 -5.172 -5.351 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.300 -3.307 -1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.282 -3.127 -0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.280 -1.828 -1.412 1.00 0.00 H new ATOM 635 N THR A 46 -3.188 -1.969 0.759 1.00 0.00 N ATOM 636 CA THR A 46 -2.916 -1.365 2.057 1.00 0.00 C ATOM 637 C THR A 46 -3.170 0.138 2.027 1.00 0.00 C ATOM 638 O THR A 46 -2.464 0.884 1.348 1.00 0.00 O ATOM 639 CB THR A 46 -1.464 -1.620 2.503 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.200 -3.028 2.528 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.208 -1.026 3.879 1.00 0.00 C ATOM 0 H THR A 46 -2.721 -1.512 -0.025 1.00 0.00 H new ATOM 0 HA THR A 46 -3.594 -1.832 2.771 1.00 0.00 H new ATOM 0 HB THR A 46 -0.797 -1.138 1.788 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.274 -3.182 2.811 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.176 -1.219 4.172 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.382 0.050 3.849 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.882 -1.482 4.604 1.00 0.00 H new ATOM 649 N CYS A 47 -4.181 0.577 2.769 1.00 0.00 N ATOM 650 CA CYS A 47 -4.528 1.992 2.829 1.00 0.00 C ATOM 651 C CYS A 47 -3.355 2.819 3.347 1.00 0.00 C ATOM 652 O CYS A 47 -2.768 2.504 4.383 1.00 0.00 O ATOM 653 CB CYS A 47 -5.749 2.201 3.727 1.00 0.00 C ATOM 654 SG CYS A 47 -6.463 3.875 3.633 1.00 0.00 S ATOM 0 H CYS A 47 -4.775 -0.027 3.337 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.766 2.325 1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.515 1.475 3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.467 1.995 4.760 1.00 0.00 H new ATOM 659 N LEU A 48 -3.018 3.877 2.618 1.00 0.00 N ATOM 660 CA LEU A 48 -1.914 4.751 3.003 1.00 0.00 C ATOM 661 C LEU A 48 -2.424 6.138 3.379 1.00 0.00 C ATOM 662 O LEU A 48 -2.043 6.693 4.409 1.00 0.00 O ATOM 663 CB LEU A 48 -0.901 4.858 1.862 1.00 0.00 C ATOM 664 CG LEU A 48 -0.287 3.542 1.384 1.00 0.00 C ATOM 665 CD1 LEU A 48 0.345 3.716 0.012 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.742 3.039 2.387 1.00 0.00 C ATOM 0 H LEU A 48 -3.493 4.151 1.758 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.425 4.316 3.875 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.389 5.337 1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.094 5.518 2.180 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.081 2.800 1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.777 2.769 -0.312 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.416 4.031 -0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.128 4.473 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.169 2.101 2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.534 3.780 2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.261 2.875 3.351 1.00 0.00 H new ATOM 678 N GLY A 49 -3.290 6.693 2.536 1.00 0.00 N ATOM 679 CA GLY A 49 -3.840 8.011 2.798 1.00 0.00 C ATOM 680 C GLY A 49 -3.236 9.078 1.907 1.00 0.00 C ATOM 681 O GLY A 49 -3.681 9.279 0.778 1.00 0.00 O ATOM 0 H GLY A 49 -3.620 6.254 1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.920 7.987 2.650 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.667 8.273 3.842 1.00 0.00 H new ATOM 685 N ASN A 50 -2.220 9.767 2.417 1.00 0.00 N ATOM 686 CA ASN A 50 -1.556 10.822 1.660 1.00 0.00 C ATOM 687 C ASN A 50 -2.577 11.730 0.981 1.00 0.00 C ATOM 688 O ASN A 50 -2.378 12.167 -0.152 1.00 0.00 O ATOM 689 CB ASN A 50 -0.620 10.215 0.612 1.00 0.00 C ATOM 690 CG ASN A 50 0.070 8.960 1.111 1.00 0.00 C ATOM 691 OD1 ASN A 50 0.833 9.000 2.076 1.00 0.00 O ATOM 692 ND2 ASN A 50 -0.195 7.838 0.453 1.00 0.00 N ATOM 0 H ASN A 50 -1.839 9.614 3.351 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.970 11.421 2.357 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.189 9.980 -0.287 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.132 10.952 0.330 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.241 6.962 0.742 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.834 7.852 -0.342 1.00 0.00 H new ATOM 699 N GLY A 51 -3.671 12.010 1.683 1.00 0.00 N ATOM 700 CA GLY A 51 -4.706 12.864 1.132 1.00 0.00 C ATOM 701 C GLY A 51 -6.101 12.350 1.430 1.00 0.00 C ATOM 702 O GLY A 51 -6.434 12.067 2.581 1.00 0.00 O ATOM 0 H GLY A 51 -3.858 11.661 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.598 13.869 1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.573 12.941 0.053 1.00 0.00 H new ATOM 706 N LYS A 52 -6.920 12.231 0.391 1.00 0.00 N ATOM 707 CA LYS A 52 -8.287 11.748 0.545 1.00 0.00 C ATOM 708 C LYS A 52 -8.303 10.326 1.098 1.00 0.00 C ATOM 709 O LYS A 52 -9.073 10.011 2.004 1.00 0.00 O ATOM 710 CB LYS A 52 -9.020 11.793 -0.798 1.00 0.00 C ATOM 711 CG LYS A 52 -8.401 10.900 -1.859 1.00 0.00 C ATOM 712 CD LYS A 52 -9.216 10.910 -3.141 1.00 0.00 C ATOM 713 CE LYS A 52 -8.923 9.688 -3.998 1.00 0.00 C ATOM 714 NZ LYS A 52 -9.839 9.599 -5.168 1.00 0.00 N ATOM 0 H LYS A 52 -6.661 12.463 -0.568 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.798 12.400 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -10.058 11.497 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.032 12.820 -1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.385 11.234 -2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.329 9.880 -1.481 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -10.278 10.939 -2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.994 11.814 -3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.891 9.728 -4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.020 8.787 -3.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.607 8.753 -5.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.822 9.535 -4.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.729 10.446 -5.761 1.00 0.00 H new ATOM 728 N GLY A 53 -7.446 9.472 0.546 1.00 0.00 N ATOM 729 CA GLY A 53 -7.378 8.095 0.998 1.00 0.00 C ATOM 730 C GLY A 53 -6.653 7.197 0.014 1.00 0.00 C ATOM 731 O GLY A 53 -7.138 6.118 -0.323 1.00 0.00 O ATOM 0 H GLY A 53 -6.798 9.709 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.871 8.057 1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.388 7.717 1.154 1.00 0.00 H new ATOM 735 N GLU A 54 -5.490 7.646 -0.448 1.00 0.00 N ATOM 736 CA GLU A 54 -4.700 6.875 -1.402 1.00 0.00 C ATOM 737 C GLU A 54 -4.381 5.489 -0.849 1.00 0.00 C ATOM 738 O GLU A 54 -4.488 5.248 0.354 1.00 0.00 O ATOM 739 CB GLU A 54 -3.403 7.614 -1.737 1.00 0.00 C ATOM 740 CG GLU A 54 -2.775 7.177 -3.050 1.00 0.00 C ATOM 741 CD GLU A 54 -3.736 7.282 -4.219 1.00 0.00 C ATOM 742 OE1 GLU A 54 -4.511 6.328 -4.436 1.00 0.00 O ATOM 743 OE2 GLU A 54 -3.712 8.318 -4.916 1.00 0.00 O ATOM 0 H GLU A 54 -5.075 8.538 -0.178 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.288 6.757 -2.312 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.605 8.684 -1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.686 7.456 -0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.896 7.790 -3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.431 6.147 -2.959 1.00 0.00 H new ATOM 750 N PHE A 55 -3.988 4.581 -1.736 1.00 0.00 N ATOM 751 CA PHE A 55 -3.655 3.218 -1.339 1.00 0.00 C ATOM 752 C PHE A 55 -2.931 2.485 -2.465 1.00 0.00 C ATOM 753 O PHE A 55 -2.939 2.926 -3.615 1.00 0.00 O ATOM 754 CB PHE A 55 -4.921 2.454 -0.949 1.00 0.00 C ATOM 755 CG PHE A 55 -5.936 2.372 -2.053 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.752 1.506 -3.119 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.075 3.160 -2.024 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.684 1.430 -4.136 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.012 3.088 -3.038 1.00 0.00 C ATOM 760 CZ PHE A 55 -7.816 2.221 -4.095 1.00 0.00 C ATOM 0 H PHE A 55 -3.892 4.764 -2.735 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.990 3.270 -0.477 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.647 1.444 -0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.375 2.937 -0.084 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.870 0.884 -3.155 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.233 3.839 -1.199 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.528 0.753 -4.963 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.895 3.708 -3.004 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.546 2.161 -4.888 1.00 0.00 H new ATOM 770 N LYS A 56 -2.306 1.363 -2.126 1.00 0.00 N ATOM 771 CA LYS A 56 -1.577 0.567 -3.106 1.00 0.00 C ATOM 772 C LYS A 56 -1.986 -0.901 -3.027 1.00 0.00 C ATOM 773 O LYS A 56 -2.700 -1.308 -2.110 1.00 0.00 O ATOM 774 CB LYS A 56 -0.069 0.699 -2.883 1.00 0.00 C ATOM 775 CG LYS A 56 0.421 0.013 -1.620 1.00 0.00 C ATOM 776 CD LYS A 56 1.768 0.558 -1.176 1.00 0.00 C ATOM 777 CE LYS A 56 2.903 -0.003 -2.019 1.00 0.00 C ATOM 778 NZ LYS A 56 3.417 -1.288 -1.471 1.00 0.00 N ATOM 0 H LYS A 56 -2.290 0.984 -1.179 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.825 0.943 -4.098 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.455 0.279 -3.741 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.192 1.756 -2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.309 0.152 -0.823 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.501 -1.060 -1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.763 1.646 -1.248 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.935 0.309 -0.128 1.00 0.00 H new ATOM 0 HE2 LYS A 56 2.555 -0.157 -3.040 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.715 0.723 -2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.189 -1.638 -2.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.772 -1.136 -0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.649 -1.989 -1.451 1.00 0.00 H new ATOM 792 N CYS A 57 -1.529 -1.691 -3.993 1.00 0.00 N ATOM 793 CA CYS A 57 -1.847 -3.113 -4.033 1.00 0.00 C ATOM 794 C CYS A 57 -0.723 -3.902 -4.698 1.00 0.00 C ATOM 795 O CYS A 57 -0.262 -3.552 -5.785 1.00 0.00 O ATOM 796 CB CYS A 57 -3.160 -3.343 -4.783 1.00 0.00 C ATOM 797 SG CYS A 57 -4.519 -2.251 -4.257 1.00 0.00 S ATOM 0 H CYS A 57 -0.937 -1.370 -4.759 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.957 -3.465 -3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.986 -3.201 -5.850 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.467 -4.380 -4.646 1.00 0.00 H new ATOM 802 N ASP A 58 -0.286 -4.970 -4.038 1.00 0.00 N ATOM 803 CA ASP A 58 0.782 -5.810 -4.565 1.00 0.00 C ATOM 804 C ASP A 58 0.416 -7.287 -4.457 1.00 0.00 C ATOM 805 O ASP A 58 -0.270 -7.715 -3.528 1.00 0.00 O ATOM 806 CB ASP A 58 2.089 -5.540 -3.817 1.00 0.00 C ATOM 807 CG ASP A 58 1.965 -5.791 -2.327 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.475 -6.875 -1.947 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.357 -4.903 -1.541 1.00 0.00 O ATOM 0 H ASP A 58 -0.656 -5.274 -3.137 1.00 0.00 H new ATOM 0 HA ASP A 58 0.917 -5.564 -5.618 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.876 -6.174 -4.225 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.394 -4.507 -3.985 1.00 0.00 H new ATOM 814 N PRO A 59 0.881 -8.086 -5.429 1.00 0.00 N ATOM 815 CA PRO A 59 0.614 -9.526 -5.465 1.00 0.00 C ATOM 816 C PRO A 59 1.347 -10.280 -4.361 1.00 0.00 C ATOM 817 O PRO A 59 2.567 -10.175 -4.227 1.00 0.00 O ATOM 818 CB PRO A 59 1.138 -9.950 -6.840 1.00 0.00 C ATOM 819 CG PRO A 59 2.174 -8.934 -7.180 1.00 0.00 C ATOM 820 CD PRO A 59 1.704 -7.643 -6.567 1.00 0.00 C ATOM 0 HA PRO A 59 -0.442 -9.748 -5.308 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.562 -10.954 -6.810 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.339 -9.964 -7.581 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.148 -9.222 -6.784 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.285 -8.836 -8.260 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.541 -7.025 -6.241 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.125 -7.049 -7.275 1.00 0.00 H new ATOM 828 N HIS A 60 0.596 -11.040 -3.570 1.00 0.00 N ATOM 829 CA HIS A 60 1.175 -11.813 -2.477 1.00 0.00 C ATOM 830 C HIS A 60 1.531 -13.224 -2.937 1.00 0.00 C ATOM 831 O HIS A 60 0.750 -13.874 -3.631 1.00 0.00 O ATOM 832 CB HIS A 60 0.203 -11.878 -1.299 1.00 0.00 C ATOM 833 CG HIS A 60 0.287 -10.693 -0.387 1.00 0.00 C ATOM 834 ND1 HIS A 60 0.386 -10.804 0.984 1.00 0.00 N ATOM 835 CD2 HIS A 60 0.289 -9.366 -0.656 1.00 0.00 C ATOM 836 CE1 HIS A 60 0.443 -9.597 1.519 1.00 0.00 C ATOM 837 NE2 HIS A 60 0.386 -8.707 0.544 1.00 0.00 N ATOM 0 H HIS A 60 -0.415 -11.137 -3.666 1.00 0.00 H new ATOM 0 HA HIS A 60 2.089 -11.313 -2.157 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -0.814 -11.960 -1.682 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.401 -12.783 -0.725 1.00 0.00 H new ATOM 0 HD2 HIS A 60 0.226 -8.911 -1.633 1.00 0.00 H new ATOM 0 HE1 HIS A 60 0.523 -9.376 2.573 1.00 0.00 H new ATOM 0 HE2 HIS A 60 0.410 -7.694 0.664 1.00 0.00 H new ATOM 846 N GLU A 61 2.713 -13.688 -2.546 1.00 0.00 N ATOM 847 CA GLU A 61 3.171 -15.021 -2.921 1.00 0.00 C ATOM 848 C GLU A 61 4.317 -15.475 -2.021 1.00 0.00 C ATOM 849 O GLU A 61 4.956 -14.663 -1.353 1.00 0.00 O ATOM 850 CB GLU A 61 3.619 -15.038 -4.383 1.00 0.00 C ATOM 851 CG GLU A 61 4.024 -16.416 -4.880 1.00 0.00 C ATOM 852 CD GLU A 61 4.130 -16.484 -6.391 1.00 0.00 C ATOM 853 OE1 GLU A 61 3.076 -16.495 -7.060 1.00 0.00 O ATOM 854 OE2 GLU A 61 5.268 -16.525 -6.904 1.00 0.00 O ATOM 0 H GLU A 61 3.370 -13.162 -1.970 1.00 0.00 H new ATOM 0 HA GLU A 61 2.338 -15.712 -2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.809 -14.660 -5.007 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.460 -14.356 -4.504 1.00 0.00 H new ATOM 0 HG2 GLU A 61 4.983 -16.689 -4.440 1.00 0.00 H new ATOM 0 HG3 GLU A 61 3.295 -17.150 -4.537 1.00 0.00 H new ATOM 861 N ALA A 62 4.570 -16.780 -2.008 1.00 0.00 N ATOM 862 CA ALA A 62 5.638 -17.343 -1.192 1.00 0.00 C ATOM 863 C ALA A 62 6.877 -17.632 -2.033 1.00 0.00 C ATOM 864 O ALA A 62 7.449 -18.721 -1.964 1.00 0.00 O ATOM 865 CB ALA A 62 5.161 -18.611 -0.499 1.00 0.00 C ATOM 0 H ALA A 62 4.049 -17.467 -2.554 1.00 0.00 H new ATOM 0 HA ALA A 62 5.908 -16.608 -0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.969 -19.021 0.107 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.310 -18.378 0.141 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.862 -19.344 -1.248 1.00 0.00 H new ATOM 871 N THR A 63 7.288 -16.650 -2.830 1.00 0.00 N ATOM 872 CA THR A 63 8.458 -16.799 -3.686 1.00 0.00 C ATOM 873 C THR A 63 9.736 -16.429 -2.941 1.00 0.00 C ATOM 874 O THR A 63 10.593 -15.722 -3.472 1.00 0.00 O ATOM 875 CB THR A 63 8.344 -15.927 -4.951 1.00 0.00 C ATOM 876 OG1 THR A 63 9.446 -16.189 -5.827 1.00 0.00 O ATOM 877 CG2 THR A 63 8.317 -14.450 -4.589 1.00 0.00 C ATOM 0 H THR A 63 6.827 -15.743 -2.900 1.00 0.00 H new ATOM 0 HA THR A 63 8.503 -17.848 -3.979 1.00 0.00 H new ATOM 0 HB THR A 63 7.411 -16.178 -5.456 1.00 0.00 H new ATOM 0 HG1 THR A 63 10.288 -16.029 -5.351 1.00 0.00 H new ATOM 0 HG21 THR A 63 8.236 -13.854 -5.498 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.460 -14.249 -3.946 1.00 0.00 H new ATOM 0 HG23 THR A 63 9.235 -14.187 -4.063 1.00 0.00 H new ATOM 885 N CYS A 64 9.857 -16.911 -1.709 1.00 0.00 N ATOM 886 CA CYS A 64 11.031 -16.630 -0.891 1.00 0.00 C ATOM 887 C CYS A 64 11.902 -17.874 -0.745 1.00 0.00 C ATOM 888 O CYS A 64 11.459 -18.897 -0.222 1.00 0.00 O ATOM 889 CB CYS A 64 10.608 -16.125 0.489 1.00 0.00 C ATOM 890 SG CYS A 64 11.890 -15.194 1.360 1.00 0.00 S ATOM 0 H CYS A 64 9.157 -17.498 -1.255 1.00 0.00 H new ATOM 0 HA CYS A 64 11.614 -15.856 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 64 9.727 -15.493 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 64 10.314 -16.977 1.101 1.00 0.00 H new ATOM 0 HG CYS A 64 11.436 -14.808 2.515 1.00 0.00 H new ATOM 896 N TYR A 65 13.143 -17.779 -1.211 1.00 0.00 N ATOM 897 CA TYR A 65 14.075 -18.897 -1.136 1.00 0.00 C ATOM 898 C TYR A 65 14.692 -19.000 0.255 1.00 0.00 C ATOM 899 O TYR A 65 14.584 -18.078 1.064 1.00 0.00 O ATOM 900 CB TYR A 65 15.177 -18.741 -2.185 1.00 0.00 C ATOM 901 CG TYR A 65 14.666 -18.303 -3.539 1.00 0.00 C ATOM 902 CD1 TYR A 65 14.488 -16.958 -3.835 1.00 0.00 C ATOM 903 CD2 TYR A 65 14.363 -19.236 -4.523 1.00 0.00 C ATOM 904 CE1 TYR A 65 14.021 -16.554 -5.070 1.00 0.00 C ATOM 905 CE2 TYR A 65 13.897 -18.841 -5.763 1.00 0.00 C ATOM 906 CZ TYR A 65 13.727 -17.499 -6.031 1.00 0.00 C ATOM 907 OH TYR A 65 13.263 -17.100 -7.264 1.00 0.00 O ATOM 0 H TYR A 65 13.526 -16.939 -1.645 1.00 0.00 H new ATOM 0 HA TYR A 65 13.520 -19.813 -1.336 1.00 0.00 H new ATOM 0 HB2 TYR A 65 15.906 -18.014 -1.828 1.00 0.00 H new ATOM 0 HB3 TYR A 65 15.701 -19.691 -2.293 1.00 0.00 H new ATOM 0 HD1 TYR A 65 14.719 -16.215 -3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 65 14.494 -20.288 -4.315 1.00 0.00 H new ATOM 0 HE1 TYR A 65 13.887 -15.504 -5.282 1.00 0.00 H new ATOM 0 HE2 TYR A 65 13.667 -19.579 -6.517 1.00 0.00 H new ATOM 0 HH TYR A 65 13.105 -17.888 -7.825 1.00 0.00 H new ATOM 917 N ASP A 66 15.341 -20.127 0.526 1.00 0.00 N ATOM 918 CA ASP A 66 15.978 -20.352 1.818 1.00 0.00 C ATOM 919 C ASP A 66 17.488 -20.161 1.720 1.00 0.00 C ATOM 920 O ASP A 66 18.086 -20.390 0.668 1.00 0.00 O ATOM 921 CB ASP A 66 15.661 -21.758 2.330 1.00 0.00 C ATOM 922 CG ASP A 66 15.593 -22.779 1.211 1.00 0.00 C ATOM 923 OD1 ASP A 66 16.234 -22.554 0.163 1.00 0.00 O ATOM 924 OD2 ASP A 66 14.901 -23.803 1.385 1.00 0.00 O ATOM 0 H ASP A 66 15.440 -20.900 -0.133 1.00 0.00 H new ATOM 0 HA ASP A 66 15.582 -19.620 2.522 1.00 0.00 H new ATOM 0 HB2 ASP A 66 16.423 -22.060 3.048 1.00 0.00 H new ATOM 0 HB3 ASP A 66 14.710 -21.742 2.862 1.00 0.00 H new ATOM 929 N ASP A 67 18.099 -19.739 2.822 1.00 0.00 N ATOM 930 CA ASP A 67 19.540 -19.517 2.860 1.00 0.00 C ATOM 931 C ASP A 67 20.201 -20.417 3.899 1.00 0.00 C ATOM 932 O ASP A 67 19.523 -21.057 4.702 1.00 0.00 O ATOM 933 CB ASP A 67 19.843 -18.050 3.171 1.00 0.00 C ATOM 934 CG ASP A 67 19.639 -17.714 4.635 1.00 0.00 C ATOM 935 OD1 ASP A 67 20.602 -17.859 5.416 1.00 0.00 O ATOM 936 OD2 ASP A 67 18.516 -17.308 5.000 1.00 0.00 O ATOM 0 H ASP A 67 17.619 -19.544 3.701 1.00 0.00 H new ATOM 0 HA ASP A 67 19.947 -19.764 1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 67 20.872 -17.827 2.890 1.00 0.00 H new ATOM 0 HB3 ASP A 67 19.202 -17.413 2.562 1.00 0.00 H new ATOM 941 N GLY A 68 21.530 -20.462 3.876 1.00 0.00 N ATOM 942 CA GLY A 68 22.260 -21.288 4.820 1.00 0.00 C ATOM 943 C GLY A 68 23.233 -22.228 4.136 1.00 0.00 C ATOM 944 O GLY A 68 23.422 -22.160 2.921 1.00 0.00 O ATOM 0 H GLY A 68 22.113 -19.942 3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 68 22.805 -20.647 5.513 1.00 0.00 H new ATOM 0 HA3 GLY A 68 21.553 -21.869 5.412 1.00 0.00 H new TER 948 GLY A 68