USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 672 hydrogens (15 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 NoAdj-H: A 86 GSH H32 : A 86 GSH O32 : A 86 GSH C3 :(short bond) USER MOD NoAdj-H: A 86 GSH H12 : A 86 GSH O12 : A 86 GSH C1 :(short bond) USER MOD Set 1.1: A 2 GLN : amide:sc= 0.685 K(o=0.69,f=-3.8!) USER MOD Set 1.2: A 34 GLN : amide:sc= 0 K(o=0.69,f=-4.1!) USER MOD Set 2.1: A 18 LYS NZ :NH3+ -167:sc= 0.875 (180deg=-0.357) USER MOD Set 2.2: A 33 TYR OH : rot 107:sc= 1.03 USER MOD Single : A 1 MET CE :methyl -175:sc= 0 (180deg=-0.0189) USER MOD Single : A 1 MET N :NH3+ 127:sc= 0.0712 (180deg=-0.0465) USER MOD Single : A 3 THR OG1 : rot 143:sc= 0.5 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -66:sc= 1.53 USER MOD Single : A 23 LYS NZ :NH3+ -132:sc= 1.19 (180deg=0.453) USER MOD Single : A 25 SER OG : rot 45:sc= 0.65 USER MOD Single : A 26 ASN : amide:sc= -0.0745 K(o=-0.075,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= -0.633 X(o=-0.63,f=-1) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.465 USER MOD Single : A 45 LYS NZ :NH3+ -141:sc= 1.26 (180deg=0.00606) USER MOD Single : A 49 GLN : amide:sc= -1.15 K(o=-1.2,f=-0.37) USER MOD Single : A 50 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.00053) USER MOD Single : A 51 LYS NZ :NH3+ -162:sc= -0.0492 (180deg=-0.303) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0817 USER MOD Single : A 61 GLN : amide:sc= -0.45 K(o=-0.45,f=-6!) USER MOD Single : A 66 GLN : amide:sc=-0.00137 X(o=-0.0014,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 HIS : no HE2:sc= -0.909 K(o=-0.91,f=-1.6) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 46:sc= 0.438 USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 ASN : amide:sc= -0.053 X(o=-0.053,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.860 0.705 10.286 1.00 1.92 N ATOM 2 CA MET A 1 9.362 0.670 8.906 1.00 1.39 C ATOM 3 C MET A 1 8.669 1.975 8.516 1.00 1.15 C ATOM 4 O MET A 1 8.452 2.857 9.351 1.00 1.64 O ATOM 5 CB MET A 1 8.518 -0.579 8.606 1.00 1.87 C ATOM 6 CG MET A 1 7.280 -0.734 9.499 1.00 1.84 C ATOM 7 SD MET A 1 7.230 -2.297 10.416 1.00 2.37 S ATOM 8 CE MET A 1 5.794 -2.021 11.466 1.00 2.44 C ATOM 0 H1 MET A 1 9.503 -0.122 10.805 1.00 1.92 H new ATOM 0 H2 MET A 1 10.900 0.688 10.280 1.00 1.92 H new ATOM 0 H3 MET A 1 9.531 1.575 10.752 1.00 1.92 H new ATOM 0 HA MET A 1 10.236 0.584 8.260 1.00 1.39 H new ATOM 0 HB2 MET A 1 8.198 -0.546 7.564 1.00 1.87 H new ATOM 0 HB3 MET A 1 9.146 -1.463 8.719 1.00 1.87 H new ATOM 0 HG2 MET A 1 7.249 0.093 10.208 1.00 1.84 H new ATOM 0 HG3 MET A 1 6.386 -0.658 8.881 1.00 1.84 H new ATOM 0 HE1 MET A 1 5.682 -2.857 12.156 1.00 2.44 H new ATOM 0 HE2 MET A 1 5.929 -1.099 12.032 1.00 2.44 H new ATOM 0 HE3 MET A 1 4.901 -1.939 10.847 1.00 2.44 H new ATOM 20 N GLN A 2 8.350 2.081 7.231 1.00 0.79 N ATOM 21 CA GLN A 2 7.658 3.154 6.534 1.00 0.64 C ATOM 22 C GLN A 2 6.677 2.431 5.615 1.00 0.62 C ATOM 23 O GLN A 2 6.840 1.234 5.364 1.00 1.05 O ATOM 24 CB GLN A 2 8.670 3.976 5.714 1.00 0.79 C ATOM 25 CG GLN A 2 8.609 5.486 5.978 1.00 1.06 C ATOM 26 CD GLN A 2 7.468 6.155 5.218 1.00 1.46 C ATOM 27 OE1 GLN A 2 6.303 5.877 5.477 1.00 3.14 O ATOM 28 NE2 GLN A 2 7.765 7.032 4.269 1.00 1.77 N ATOM 0 H GLN A 2 8.598 1.333 6.583 1.00 0.79 H new ATOM 0 HA GLN A 2 7.155 3.849 7.206 1.00 0.64 H new ATOM 0 HB2 GLN A 2 9.676 3.619 5.935 1.00 0.79 H new ATOM 0 HB3 GLN A 2 8.494 3.796 4.653 1.00 0.79 H new ATOM 0 HG2 GLN A 2 8.485 5.662 7.046 1.00 1.06 H new ATOM 0 HG3 GLN A 2 9.555 5.943 5.687 1.00 1.06 H new ATOM 0 HE21 GLN A 2 8.740 7.253 4.065 1.00 1.77 H new ATOM 0 HE22 GLN A 2 7.019 7.486 3.743 1.00 1.77 H new ATOM 37 N THR A 3 5.655 3.122 5.135 1.00 0.60 N ATOM 38 CA THR A 3 4.552 2.502 4.429 1.00 0.60 C ATOM 39 C THR A 3 4.058 3.451 3.346 1.00 0.72 C ATOM 40 O THR A 3 3.234 4.324 3.596 1.00 1.27 O ATOM 41 CB THR A 3 3.492 2.113 5.462 1.00 0.72 C ATOM 42 OG1 THR A 3 4.031 1.159 6.361 1.00 0.90 O ATOM 43 CG2 THR A 3 2.257 1.520 4.791 1.00 0.93 C ATOM 0 H THR A 3 5.570 4.134 5.226 1.00 0.60 H new ATOM 0 HA THR A 3 4.845 1.588 3.912 1.00 0.60 H new ATOM 0 HB THR A 3 3.198 3.015 5.999 1.00 0.72 H new ATOM 0 HG1 THR A 3 3.692 1.333 7.264 1.00 0.90 H new ATOM 0 HG21 THR A 3 1.522 1.254 5.551 1.00 0.93 H new ATOM 0 HG22 THR A 3 1.825 2.254 4.110 1.00 0.93 H new ATOM 0 HG23 THR A 3 2.540 0.628 4.232 1.00 0.93 H new ATOM 51 N VAL A 4 4.568 3.282 2.134 1.00 0.53 N ATOM 52 CA VAL A 4 4.162 4.080 0.996 1.00 0.54 C ATOM 53 C VAL A 4 2.900 3.431 0.420 1.00 0.61 C ATOM 54 O VAL A 4 2.758 2.210 0.474 1.00 0.76 O ATOM 55 CB VAL A 4 5.313 4.148 -0.023 1.00 0.65 C ATOM 56 CG1 VAL A 4 4.990 5.140 -1.145 1.00 0.79 C ATOM 57 CG2 VAL A 4 6.625 4.584 0.649 1.00 0.70 C ATOM 0 H VAL A 4 5.278 2.583 1.916 1.00 0.53 H new ATOM 0 HA VAL A 4 3.936 5.109 1.275 1.00 0.54 H new ATOM 0 HB VAL A 4 5.432 3.147 -0.437 1.00 0.65 H new ATOM 0 HG11 VAL A 4 5.818 5.171 -1.853 1.00 0.79 H new ATOM 0 HG12 VAL A 4 4.083 4.823 -1.661 1.00 0.79 H new ATOM 0 HG13 VAL A 4 4.838 6.132 -0.721 1.00 0.79 H new ATOM 0 HG21 VAL A 4 7.420 4.623 -0.096 1.00 0.70 H new ATOM 0 HG22 VAL A 4 6.496 5.571 1.094 1.00 0.70 H new ATOM 0 HG23 VAL A 4 6.891 3.868 1.426 1.00 0.70 H new ATOM 67 N ILE A 5 1.987 4.222 -0.137 1.00 0.55 N ATOM 68 CA ILE A 5 0.791 3.742 -0.807 1.00 0.48 C ATOM 69 C ILE A 5 0.973 4.186 -2.242 1.00 0.39 C ATOM 70 O ILE A 5 1.358 5.334 -2.452 1.00 0.69 O ATOM 71 CB ILE A 5 -0.477 4.386 -0.213 1.00 0.61 C ATOM 72 CG1 ILE A 5 -0.720 4.010 1.248 1.00 1.03 C ATOM 73 CG2 ILE A 5 -1.722 3.985 -1.022 1.00 0.73 C ATOM 74 CD1 ILE A 5 -1.548 5.071 1.952 1.00 1.80 C ATOM 0 H ILE A 5 2.064 5.239 -0.133 1.00 0.55 H new ATOM 0 HA ILE A 5 0.666 2.664 -0.702 1.00 0.48 H new ATOM 0 HB ILE A 5 -0.307 5.461 -0.265 1.00 0.61 H new ATOM 0 HG12 ILE A 5 -1.233 3.050 1.300 1.00 1.03 H new ATOM 0 HG13 ILE A 5 0.235 3.889 1.760 1.00 1.03 H new ATOM 0 HG21 ILE A 5 -2.605 4.451 -0.585 1.00 0.73 H new ATOM 0 HG22 ILE A 5 -1.609 4.318 -2.054 1.00 0.73 H new ATOM 0 HG23 ILE A 5 -1.836 2.901 -1.002 1.00 0.73 H new ATOM 0 HD11 ILE A 5 -1.707 4.779 2.990 1.00 1.80 H new ATOM 0 HD12 ILE A 5 -1.021 6.025 1.920 1.00 1.80 H new ATOM 0 HD13 ILE A 5 -2.511 5.172 1.452 1.00 1.80 H new ATOM 86 N PHE A 6 0.690 3.337 -3.223 1.00 0.52 N ATOM 87 CA PHE A 6 0.534 3.814 -4.574 1.00 0.66 C ATOM 88 C PHE A 6 -0.921 4.187 -4.822 1.00 1.10 C ATOM 89 O PHE A 6 -1.832 3.542 -4.306 1.00 1.87 O ATOM 90 CB PHE A 6 0.970 2.725 -5.536 1.00 1.03 C ATOM 91 CG PHE A 6 2.427 2.824 -5.921 1.00 1.17 C ATOM 92 CD1 PHE A 6 2.853 3.839 -6.794 1.00 1.65 C ATOM 93 CD2 PHE A 6 3.330 1.836 -5.502 1.00 1.95 C ATOM 94 CE1 PHE A 6 4.113 3.752 -7.400 1.00 2.01 C ATOM 95 CE2 PHE A 6 4.597 1.753 -6.100 1.00 2.57 C ATOM 96 CZ PHE A 6 4.954 2.670 -7.101 1.00 2.39 C ATOM 0 H PHE A 6 0.567 2.332 -3.103 1.00 0.52 H new ATOM 0 HA PHE A 6 1.151 4.699 -4.729 1.00 0.66 H new ATOM 0 HB2 PHE A 6 0.786 1.752 -5.081 1.00 1.03 H new ATOM 0 HB3 PHE A 6 0.358 2.777 -6.436 1.00 1.03 H new ATOM 0 HD1 PHE A 6 2.211 4.684 -6.997 1.00 1.65 H new ATOM 0 HD2 PHE A 6 3.052 1.142 -4.723 1.00 1.95 H new ATOM 0 HE1 PHE A 6 4.435 4.514 -8.094 1.00 2.01 H new ATOM 0 HE2 PHE A 6 5.294 0.988 -5.792 1.00 2.57 H new ATOM 0 HZ PHE A 6 5.879 2.542 -7.643 1.00 2.39 H new ATOM 106 N GLY A 7 -1.126 5.213 -5.645 1.00 1.05 N ATOM 107 CA GLY A 7 -2.410 5.559 -6.220 1.00 1.57 C ATOM 108 C GLY A 7 -3.003 4.398 -7.014 1.00 1.37 C ATOM 109 O GLY A 7 -2.447 3.302 -7.061 1.00 2.71 O ATOM 0 H GLY A 7 -0.376 5.841 -5.935 1.00 1.05 H new ATOM 0 HA2 GLY A 7 -3.099 5.847 -5.426 1.00 1.57 H new ATOM 0 HA3 GLY A 7 -2.296 6.425 -6.872 1.00 1.57 H new ATOM 113 N ARG A 8 -4.112 4.702 -7.682 1.00 1.81 N ATOM 114 CA ARG A 8 -5.124 3.784 -8.167 1.00 2.64 C ATOM 115 C ARG A 8 -6.090 3.549 -7.010 1.00 2.02 C ATOM 116 O ARG A 8 -5.670 3.286 -5.886 1.00 2.70 O ATOM 117 CB ARG A 8 -4.588 2.477 -8.765 1.00 4.42 C ATOM 118 CG ARG A 8 -3.594 2.715 -9.908 1.00 5.90 C ATOM 119 CD ARG A 8 -3.536 1.493 -10.826 1.00 7.27 C ATOM 120 NE ARG A 8 -3.258 0.253 -10.076 1.00 8.59 N ATOM 121 CZ ARG A 8 -3.802 -0.946 -10.335 1.00 10.15 C ATOM 122 NH1 ARG A 8 -4.709 -1.074 -11.309 1.00 10.54 N ATOM 123 NH2 ARG A 8 -3.437 -2.008 -9.622 1.00 11.75 N ATOM 0 H ARG A 8 -4.338 5.669 -7.913 1.00 1.81 H new ATOM 0 HA ARG A 8 -5.627 4.237 -9.021 1.00 2.64 H new ATOM 0 HB2 ARG A 8 -4.102 1.896 -7.981 1.00 4.42 H new ATOM 0 HB3 ARG A 8 -5.423 1.881 -9.133 1.00 4.42 H new ATOM 0 HG2 ARG A 8 -3.891 3.594 -10.480 1.00 5.90 H new ATOM 0 HG3 ARG A 8 -2.604 2.920 -9.501 1.00 5.90 H new ATOM 0 HD2 ARG A 8 -4.483 1.392 -11.356 1.00 7.27 H new ATOM 0 HD3 ARG A 8 -2.763 1.642 -11.580 1.00 7.27 H new ATOM 0 HE ARG A 8 -2.600 0.312 -9.299 1.00 8.59 H new ATOM 0 HH11 ARG A 8 -4.988 -0.260 -11.856 1.00 10.54 H new ATOM 0 HH12 ARG A 8 -5.122 -1.986 -11.505 1.00 10.54 H new ATOM 0 HH21 ARG A 8 -2.744 -1.910 -8.880 1.00 11.75 H new ATOM 0 HH22 ARG A 8 -3.850 -2.920 -9.818 1.00 11.75 H new ATOM 137 N SER A 9 -7.383 3.711 -7.260 1.00 2.30 N ATOM 138 CA SER A 9 -8.406 3.722 -6.231 1.00 2.34 C ATOM 139 C SER A 9 -9.756 3.808 -6.926 1.00 1.89 C ATOM 140 O SER A 9 -9.861 4.480 -7.957 1.00 2.73 O ATOM 141 CB SER A 9 -8.205 4.925 -5.291 1.00 3.08 C ATOM 142 OG SER A 9 -7.972 6.125 -6.023 1.00 3.31 O ATOM 0 H SER A 9 -7.753 3.840 -8.202 1.00 2.30 H new ATOM 0 HA SER A 9 -8.349 2.817 -5.626 1.00 2.34 H new ATOM 0 HB2 SER A 9 -9.086 5.047 -4.661 1.00 3.08 H new ATOM 0 HB3 SER A 9 -7.362 4.733 -4.627 1.00 3.08 H new ATOM 0 HG SER A 9 -7.850 6.871 -5.399 1.00 3.31 H new ATOM 148 N GLY A 10 -10.790 3.194 -6.356 1.00 2.02 N ATOM 149 CA GLY A 10 -12.130 3.376 -6.889 1.00 1.98 C ATOM 150 C GLY A 10 -13.198 2.511 -6.232 1.00 1.91 C ATOM 151 O GLY A 10 -14.378 2.834 -6.359 1.00 3.12 O ATOM 0 H GLY A 10 -10.726 2.580 -5.544 1.00 2.02 H new ATOM 0 HA2 GLY A 10 -12.411 4.423 -6.779 1.00 1.98 H new ATOM 0 HA3 GLY A 10 -12.114 3.161 -7.957 1.00 1.98 H new ATOM 155 N CYS A 11 -12.828 1.410 -5.574 1.00 1.49 N ATOM 156 CA CYS A 11 -13.786 0.531 -4.893 1.00 1.34 C ATOM 157 C CYS A 11 -13.647 0.784 -3.397 1.00 1.20 C ATOM 158 O CYS A 11 -12.523 1.018 -2.945 1.00 1.20 O ATOM 159 CB CYS A 11 -13.494 -0.953 -5.159 1.00 1.70 C ATOM 160 SG CYS A 11 -12.935 -1.378 -6.813 1.00 1.73 S ATOM 0 H CYS A 11 -11.859 1.102 -5.497 1.00 1.49 H new ATOM 0 HA CYS A 11 -14.788 0.747 -5.263 1.00 1.34 H new ATOM 0 HB2 CYS A 11 -12.737 -1.284 -4.448 1.00 1.70 H new ATOM 0 HB3 CYS A 11 -14.400 -1.522 -4.949 1.00 1.70 H new ATOM 165 N PRO A 12 -14.713 0.691 -2.594 1.00 1.19 N ATOM 166 CA PRO A 12 -14.608 0.893 -1.161 1.00 1.17 C ATOM 167 C PRO A 12 -13.494 0.047 -0.529 1.00 0.98 C ATOM 168 O PRO A 12 -12.670 0.578 0.219 1.00 0.93 O ATOM 169 CB PRO A 12 -15.997 0.616 -0.578 1.00 1.36 C ATOM 170 CG PRO A 12 -16.777 -0.054 -1.712 1.00 1.36 C ATOM 171 CD PRO A 12 -16.079 0.406 -2.989 1.00 1.28 C ATOM 0 HA PRO A 12 -14.310 1.916 -0.932 1.00 1.17 H new ATOM 0 HB2 PRO A 12 -15.936 -0.033 0.296 1.00 1.36 H new ATOM 0 HB3 PRO A 12 -16.481 1.538 -0.257 1.00 1.36 H new ATOM 0 HG2 PRO A 12 -16.756 -1.140 -1.619 1.00 1.36 H new ATOM 0 HG3 PRO A 12 -17.825 0.247 -1.703 1.00 1.36 H new ATOM 0 HD2 PRO A 12 -16.114 -0.367 -3.757 1.00 1.28 H new ATOM 0 HD3 PRO A 12 -16.561 1.291 -3.405 1.00 1.28 H new ATOM 179 N TYR A 13 -13.423 -1.251 -0.846 1.00 0.95 N ATOM 180 CA TYR A 13 -12.420 -2.127 -0.245 1.00 0.92 C ATOM 181 C TYR A 13 -11.015 -1.765 -0.725 1.00 0.81 C ATOM 182 O TYR A 13 -10.039 -2.129 -0.071 1.00 0.99 O ATOM 183 CB TYR A 13 -12.742 -3.609 -0.519 1.00 1.23 C ATOM 184 CG TYR A 13 -12.294 -4.693 0.463 1.00 1.36 C ATOM 185 CD1 TYR A 13 -12.030 -4.408 1.819 1.00 2.46 C ATOM 186 CD2 TYR A 13 -12.446 -6.037 0.066 1.00 1.99 C ATOM 187 CE1 TYR A 13 -11.998 -5.445 2.763 1.00 2.90 C ATOM 188 CE2 TYR A 13 -12.357 -7.074 1.009 1.00 2.21 C ATOM 189 CZ TYR A 13 -12.159 -6.780 2.365 1.00 2.28 C ATOM 190 OH TYR A 13 -12.263 -7.772 3.293 1.00 2.83 O ATOM 0 H TYR A 13 -14.045 -1.712 -1.510 1.00 0.95 H new ATOM 0 HA TYR A 13 -12.449 -1.977 0.834 1.00 0.92 H new ATOM 0 HB2 TYR A 13 -13.824 -3.691 -0.617 1.00 1.23 H new ATOM 0 HB3 TYR A 13 -12.314 -3.857 -1.490 1.00 1.23 H new ATOM 0 HD1 TYR A 13 -11.852 -3.389 2.131 1.00 2.46 H new ATOM 0 HD2 TYR A 13 -12.632 -6.271 -0.972 1.00 1.99 H new ATOM 0 HE1 TYR A 13 -11.848 -5.213 3.807 1.00 2.90 H new ATOM 0 HE2 TYR A 13 -12.441 -8.102 0.688 1.00 2.21 H new ATOM 0 HH TYR A 13 -12.371 -8.634 2.840 1.00 2.83 H new ATOM 200 N SER A 14 -10.879 -1.102 -1.877 1.00 0.81 N ATOM 201 CA SER A 14 -9.630 -0.567 -2.334 1.00 0.92 C ATOM 202 C SER A 14 -9.184 0.519 -1.351 1.00 0.82 C ATOM 203 O SER A 14 -8.114 0.438 -0.754 1.00 0.86 O ATOM 204 CB SER A 14 -9.834 -0.109 -3.790 1.00 1.17 C ATOM 205 OG SER A 14 -10.097 1.267 -4.036 1.00 1.91 O ATOM 0 H SER A 14 -11.656 -0.929 -2.515 1.00 0.81 H new ATOM 0 HA SER A 14 -8.816 -1.291 -2.351 1.00 0.92 H new ATOM 0 HB2 SER A 14 -8.941 -0.382 -4.352 1.00 1.17 H new ATOM 0 HB3 SER A 14 -10.661 -0.685 -4.206 1.00 1.17 H new ATOM 0 HG SER A 14 -10.969 1.506 -3.658 1.00 1.91 H new ATOM 211 N VAL A 15 -10.044 1.514 -1.140 1.00 0.78 N ATOM 212 CA VAL A 15 -9.721 2.675 -0.325 1.00 0.72 C ATOM 213 C VAL A 15 -9.523 2.299 1.139 1.00 0.62 C ATOM 214 O VAL A 15 -8.721 2.935 1.823 1.00 0.61 O ATOM 215 CB VAL A 15 -10.800 3.745 -0.500 1.00 0.82 C ATOM 216 CG1 VAL A 15 -10.539 4.947 0.415 1.00 0.93 C ATOM 217 CG2 VAL A 15 -10.836 4.193 -1.961 1.00 0.94 C ATOM 0 H VAL A 15 -10.985 1.534 -1.532 1.00 0.78 H new ATOM 0 HA VAL A 15 -8.771 3.086 -0.665 1.00 0.72 H new ATOM 0 HB VAL A 15 -11.764 3.318 -0.223 1.00 0.82 H new ATOM 0 HG11 VAL A 15 -11.321 5.692 0.269 1.00 0.93 H new ATOM 0 HG12 VAL A 15 -10.539 4.620 1.455 1.00 0.93 H new ATOM 0 HG13 VAL A 15 -9.571 5.386 0.172 1.00 0.93 H new ATOM 0 HG21 VAL A 15 -11.604 4.956 -2.089 1.00 0.94 H new ATOM 0 HG22 VAL A 15 -9.866 4.605 -2.239 1.00 0.94 H new ATOM 0 HG23 VAL A 15 -11.064 3.338 -2.598 1.00 0.94 H new ATOM 227 N ARG A 16 -10.202 1.250 1.616 1.00 0.62 N ATOM 228 CA ARG A 16 -9.925 0.720 2.944 1.00 0.57 C ATOM 229 C ARG A 16 -8.420 0.501 3.160 1.00 0.53 C ATOM 230 O ARG A 16 -7.979 0.555 4.294 1.00 0.51 O ATOM 231 CB ARG A 16 -10.731 -0.552 3.242 1.00 0.71 C ATOM 232 CG ARG A 16 -12.218 -0.253 3.511 1.00 1.58 C ATOM 233 CD ARG A 16 -12.649 -0.588 4.951 1.00 1.94 C ATOM 234 NE ARG A 16 -12.075 0.319 5.965 1.00 2.80 N ATOM 235 CZ ARG A 16 -12.340 0.274 7.283 1.00 3.83 C ATOM 236 NH1 ARG A 16 -13.180 -0.634 7.776 1.00 4.18 N ATOM 237 NH2 ARG A 16 -11.764 1.145 8.108 1.00 5.34 N ATOM 0 H ARG A 16 -10.937 0.760 1.106 1.00 0.62 H new ATOM 0 HA ARG A 16 -10.253 1.473 3.660 1.00 0.57 H new ATOM 0 HB2 ARG A 16 -10.647 -1.238 2.399 1.00 0.71 H new ATOM 0 HB3 ARG A 16 -10.302 -1.057 4.108 1.00 0.71 H new ATOM 0 HG2 ARG A 16 -12.412 0.802 3.316 1.00 1.58 H new ATOM 0 HG3 ARG A 16 -12.830 -0.824 2.813 1.00 1.58 H new ATOM 0 HD2 ARG A 16 -13.736 -0.549 5.014 1.00 1.94 H new ATOM 0 HD3 ARG A 16 -12.353 -1.611 5.181 1.00 1.94 H new ATOM 0 HE ARG A 16 -11.426 1.036 5.640 1.00 2.80 H new ATOM 0 HH11 ARG A 16 -13.630 -1.304 7.153 1.00 4.18 H new ATOM 0 HH12 ARG A 16 -13.374 -0.659 8.777 1.00 4.18 H new ATOM 0 HH21 ARG A 16 -11.121 1.847 7.741 1.00 5.34 H new ATOM 0 HH22 ARG A 16 -11.965 1.111 9.107 1.00 5.34 H new ATOM 251 N ALA A 17 -7.615 0.272 2.115 1.00 0.59 N ATOM 252 CA ALA A 17 -6.170 0.132 2.271 1.00 0.60 C ATOM 253 C ALA A 17 -5.524 1.436 2.761 1.00 0.56 C ATOM 254 O ALA A 17 -4.858 1.479 3.796 1.00 0.60 O ATOM 255 CB ALA A 17 -5.541 -0.285 0.939 1.00 0.69 C ATOM 0 H ALA A 17 -7.944 0.180 1.154 1.00 0.59 H new ATOM 0 HA ALA A 17 -5.989 -0.637 3.023 1.00 0.60 H new ATOM 0 HB1 ALA A 17 -4.463 -0.388 1.062 1.00 0.69 H new ATOM 0 HB2 ALA A 17 -5.962 -1.238 0.620 1.00 0.69 H new ATOM 0 HB3 ALA A 17 -5.749 0.474 0.185 1.00 0.69 H new ATOM 261 N LYS A 18 -5.691 2.497 1.969 1.00 0.55 N ATOM 262 CA LYS A 18 -5.249 3.856 2.259 1.00 0.66 C ATOM 263 C LYS A 18 -5.657 4.229 3.675 1.00 0.67 C ATOM 264 O LYS A 18 -4.824 4.636 4.484 1.00 0.73 O ATOM 265 CB LYS A 18 -5.888 4.783 1.193 1.00 0.78 C ATOM 266 CG LYS A 18 -6.084 6.287 1.484 1.00 1.17 C ATOM 267 CD LYS A 18 -4.847 7.158 1.228 1.00 1.45 C ATOM 268 CE LYS A 18 -4.048 7.465 2.498 1.00 2.32 C ATOM 269 NZ LYS A 18 -4.585 8.616 3.252 1.00 2.35 N ATOM 0 H LYS A 18 -6.161 2.425 1.066 1.00 0.55 H new ATOM 0 HA LYS A 18 -4.165 3.954 2.209 1.00 0.66 H new ATOM 0 HB2 LYS A 18 -5.280 4.705 0.292 1.00 0.78 H new ATOM 0 HB3 LYS A 18 -6.868 4.371 0.953 1.00 0.78 H new ATOM 0 HG2 LYS A 18 -6.905 6.657 0.870 1.00 1.17 H new ATOM 0 HG3 LYS A 18 -6.385 6.405 2.525 1.00 1.17 H new ATOM 0 HD2 LYS A 18 -4.198 6.654 0.512 1.00 1.45 H new ATOM 0 HD3 LYS A 18 -5.160 8.096 0.769 1.00 1.45 H new ATOM 0 HE2 LYS A 18 -4.046 6.585 3.141 1.00 2.32 H new ATOM 0 HE3 LYS A 18 -3.011 7.666 2.229 1.00 2.32 H new ATOM 0 HZ1 LYS A 18 -3.893 8.915 3.968 1.00 2.35 H new ATOM 0 HZ2 LYS A 18 -4.770 9.404 2.598 1.00 2.35 H new ATOM 0 HZ3 LYS A 18 -5.471 8.341 3.721 1.00 2.35 H new ATOM 283 N ASP A 19 -6.950 4.089 3.946 1.00 0.67 N ATOM 284 CA ASP A 19 -7.510 4.256 5.272 1.00 0.65 C ATOM 285 C ASP A 19 -6.701 3.453 6.288 1.00 0.64 C ATOM 286 O ASP A 19 -6.107 4.029 7.188 1.00 0.80 O ATOM 287 CB ASP A 19 -8.983 3.844 5.214 1.00 0.71 C ATOM 288 CG ASP A 19 -9.489 3.171 6.466 1.00 0.98 C ATOM 289 OD1 ASP A 19 -9.339 3.741 7.564 1.00 1.75 O ATOM 290 OD2 ASP A 19 -10.039 2.062 6.327 1.00 2.44 O ATOM 0 H ASP A 19 -7.644 3.853 3.237 1.00 0.67 H new ATOM 0 HA ASP A 19 -7.457 5.294 5.600 1.00 0.65 H new ATOM 0 HB2 ASP A 19 -9.589 4.730 5.021 1.00 0.71 H new ATOM 0 HB3 ASP A 19 -9.127 3.170 4.370 1.00 0.71 H new ATOM 295 N LEU A 20 -6.657 2.138 6.126 1.00 0.59 N ATOM 296 CA LEU A 20 -6.038 1.233 7.088 1.00 0.60 C ATOM 297 C LEU A 20 -4.647 1.725 7.460 1.00 0.51 C ATOM 298 O LEU A 20 -4.349 1.863 8.640 1.00 0.53 O ATOM 299 CB LEU A 20 -5.960 -0.202 6.551 1.00 0.65 C ATOM 300 CG LEU A 20 -5.466 -1.257 7.555 1.00 0.78 C ATOM 301 CD1 LEU A 20 -6.198 -1.235 8.903 1.00 1.85 C ATOM 302 CD2 LEU A 20 -5.656 -2.653 6.950 1.00 1.87 C ATOM 0 H LEU A 20 -7.054 1.663 5.315 1.00 0.59 H new ATOM 0 HA LEU A 20 -6.667 1.223 7.978 1.00 0.60 H new ATOM 0 HB2 LEU A 20 -6.950 -0.495 6.200 1.00 0.65 H new ATOM 0 HB3 LEU A 20 -5.299 -0.212 5.685 1.00 0.65 H new ATOM 0 HG LEU A 20 -4.420 -1.019 7.746 1.00 0.78 H new ATOM 0 HD11 LEU A 20 -5.789 -2.009 9.552 1.00 1.85 H new ATOM 0 HD12 LEU A 20 -6.066 -0.261 9.373 1.00 1.85 H new ATOM 0 HD13 LEU A 20 -7.260 -1.419 8.743 1.00 1.85 H new ATOM 0 HD21 LEU A 20 -5.308 -3.406 7.657 1.00 1.87 H new ATOM 0 HD22 LEU A 20 -6.712 -2.816 6.737 1.00 1.87 H new ATOM 0 HD23 LEU A 20 -5.083 -2.730 6.026 1.00 1.87 H new ATOM 314 N ALA A 21 -3.789 1.993 6.473 1.00 0.48 N ATOM 315 CA ALA A 21 -2.429 2.427 6.785 1.00 0.53 C ATOM 316 C ALA A 21 -2.414 3.819 7.419 1.00 0.57 C ATOM 317 O ALA A 21 -1.634 4.052 8.341 1.00 0.60 O ATOM 318 CB ALA A 21 -1.576 2.401 5.514 1.00 0.78 C ATOM 0 H ALA A 21 -4.004 1.920 5.479 1.00 0.48 H new ATOM 0 HA ALA A 21 -2.007 1.736 7.515 1.00 0.53 H new ATOM 0 HB1 ALA A 21 -0.562 2.725 5.749 1.00 0.78 H new ATOM 0 HB2 ALA A 21 -1.549 1.387 5.114 1.00 0.78 H new ATOM 0 HB3 ALA A 21 -2.008 3.072 4.772 1.00 0.78 H new ATOM 324 N GLU A 22 -3.242 4.748 6.931 1.00 0.68 N ATOM 325 CA GLU A 22 -3.309 6.092 7.488 1.00 0.81 C ATOM 326 C GLU A 22 -3.626 5.990 8.974 1.00 0.80 C ATOM 327 O GLU A 22 -2.860 6.438 9.829 1.00 0.87 O ATOM 328 CB GLU A 22 -4.381 6.890 6.728 1.00 0.92 C ATOM 329 CG GLU A 22 -4.605 8.294 7.293 1.00 1.13 C ATOM 330 CD GLU A 22 -5.705 8.978 6.528 1.00 1.68 C ATOM 331 OE1 GLU A 22 -6.885 8.676 6.783 1.00 1.96 O ATOM 332 OE2 GLU A 22 -5.390 9.776 5.619 1.00 2.77 O ATOM 0 H GLU A 22 -3.876 4.587 6.148 1.00 0.68 H new ATOM 0 HA GLU A 22 -2.358 6.613 7.378 1.00 0.81 H new ATOM 0 HB2 GLU A 22 -4.090 6.970 5.681 1.00 0.92 H new ATOM 0 HB3 GLU A 22 -5.322 6.340 6.757 1.00 0.92 H new ATOM 0 HG2 GLU A 22 -4.866 8.234 8.349 1.00 1.13 H new ATOM 0 HG3 GLU A 22 -3.685 8.875 7.225 1.00 1.13 H new ATOM 339 N LYS A 23 -4.769 5.371 9.255 1.00 0.82 N ATOM 340 CA LYS A 23 -5.241 5.119 10.594 1.00 0.89 C ATOM 341 C LYS A 23 -4.129 4.466 11.366 1.00 0.78 C ATOM 342 O LYS A 23 -3.614 5.084 12.277 1.00 0.96 O ATOM 343 CB LYS A 23 -6.491 4.241 10.576 1.00 1.11 C ATOM 344 CG LYS A 23 -7.732 5.124 10.504 1.00 2.60 C ATOM 345 CD LYS A 23 -7.716 6.071 9.300 1.00 4.45 C ATOM 346 CE LYS A 23 -9.057 6.796 9.178 1.00 6.02 C ATOM 347 NZ LYS A 23 -10.168 5.876 8.866 1.00 6.73 N ATOM 0 H LYS A 23 -5.401 5.026 8.533 1.00 0.82 H new ATOM 0 HA LYS A 23 -5.521 6.057 11.074 1.00 0.89 H new ATOM 0 HB2 LYS A 23 -6.462 3.566 9.721 1.00 1.11 H new ATOM 0 HB3 LYS A 23 -6.525 3.620 11.471 1.00 1.11 H new ATOM 0 HG2 LYS A 23 -8.619 4.493 10.453 1.00 2.60 H new ATOM 0 HG3 LYS A 23 -7.810 5.709 11.420 1.00 2.60 H new ATOM 0 HD2 LYS A 23 -6.911 6.797 9.411 1.00 4.45 H new ATOM 0 HD3 LYS A 23 -7.515 5.508 8.388 1.00 4.45 H new ATOM 0 HE2 LYS A 23 -9.271 7.317 10.111 1.00 6.02 H new ATOM 0 HE3 LYS A 23 -8.987 7.555 8.398 1.00 6.02 H new ATOM 0 HZ1 LYS A 23 -10.730 6.263 8.081 1.00 6.73 H new ATOM 0 HZ2 LYS A 23 -9.785 4.949 8.593 1.00 6.73 H new ATOM 0 HZ3 LYS A 23 -10.774 5.767 9.704 1.00 6.73 H new ATOM 361 N LEU A 24 -3.725 3.260 10.992 1.00 0.69 N ATOM 362 CA LEU A 24 -2.754 2.522 11.768 1.00 0.82 C ATOM 363 C LEU A 24 -1.482 3.324 12.033 1.00 0.83 C ATOM 364 O LEU A 24 -0.916 3.185 13.107 1.00 1.00 O ATOM 365 CB LEU A 24 -2.451 1.181 11.084 1.00 1.13 C ATOM 366 CG LEU A 24 -3.498 0.101 11.401 1.00 1.42 C ATOM 367 CD1 LEU A 24 -3.056 -1.222 10.775 1.00 1.81 C ATOM 368 CD2 LEU A 24 -3.679 -0.120 12.906 1.00 1.81 C ATOM 0 H LEU A 24 -4.057 2.778 10.157 1.00 0.69 H new ATOM 0 HA LEU A 24 -3.189 2.325 12.748 1.00 0.82 H new ATOM 0 HB2 LEU A 24 -2.405 1.331 10.005 1.00 1.13 H new ATOM 0 HB3 LEU A 24 -1.468 0.831 11.399 1.00 1.13 H new ATOM 0 HG LEU A 24 -4.448 0.443 10.992 1.00 1.42 H new ATOM 0 HD11 LEU A 24 -3.794 -1.993 10.996 1.00 1.81 H new ATOM 0 HD12 LEU A 24 -2.968 -1.102 9.695 1.00 1.81 H new ATOM 0 HD13 LEU A 24 -2.090 -1.515 11.187 1.00 1.81 H new ATOM 0 HD21 LEU A 24 -4.430 -0.893 13.073 1.00 1.81 H new ATOM 0 HD22 LEU A 24 -2.732 -0.434 13.344 1.00 1.81 H new ATOM 0 HD23 LEU A 24 -4.005 0.809 13.374 1.00 1.81 H new ATOM 380 N SER A 25 -1.028 4.168 11.107 1.00 0.85 N ATOM 381 CA SER A 25 0.169 4.965 11.369 1.00 1.14 C ATOM 382 C SER A 25 -0.097 5.931 12.528 1.00 1.21 C ATOM 383 O SER A 25 0.737 6.120 13.414 1.00 1.71 O ATOM 384 CB SER A 25 0.604 5.685 10.087 1.00 1.28 C ATOM 385 OG SER A 25 1.836 6.372 10.263 1.00 2.02 O ATOM 0 H SER A 25 -1.457 4.316 10.193 1.00 0.85 H new ATOM 0 HA SER A 25 0.994 4.319 11.670 1.00 1.14 H new ATOM 0 HB2 SER A 25 0.703 4.961 9.278 1.00 1.28 H new ATOM 0 HB3 SER A 25 -0.168 6.393 9.787 1.00 1.28 H new ATOM 0 HG SER A 25 2.471 5.790 10.731 1.00 2.02 H new ATOM 391 N ASN A 26 -1.270 6.558 12.515 1.00 1.08 N ATOM 392 CA ASN A 26 -1.657 7.581 13.476 1.00 1.36 C ATOM 393 C ASN A 26 -2.034 6.931 14.810 1.00 1.22 C ATOM 394 O ASN A 26 -1.630 7.390 15.879 1.00 1.41 O ATOM 395 CB ASN A 26 -2.795 8.438 12.893 1.00 1.90 C ATOM 396 CG ASN A 26 -2.447 9.085 11.551 1.00 2.41 C ATOM 397 OD1 ASN A 26 -1.323 8.998 11.061 1.00 3.36 O ATOM 398 ND2 ASN A 26 -3.400 9.766 10.924 1.00 2.58 N ATOM 0 H ASN A 26 -1.992 6.363 11.821 1.00 1.08 H new ATOM 0 HA ASN A 26 -0.817 8.247 13.672 1.00 1.36 H new ATOM 0 HB2 ASN A 26 -3.681 7.815 12.768 1.00 1.90 H new ATOM 0 HB3 ASN A 26 -3.053 9.219 13.608 1.00 1.90 H new ATOM 0 HD21 ASN A 26 -3.200 10.219 10.032 1.00 2.58 H new ATOM 0 HD22 ASN A 26 -4.331 9.836 11.334 1.00 2.58 H new ATOM 405 N GLU A 27 -2.788 5.837 14.754 1.00 1.28 N ATOM 406 CA GLU A 27 -3.157 4.956 15.851 1.00 1.58 C ATOM 407 C GLU A 27 -1.999 4.016 16.222 1.00 1.69 C ATOM 408 O GLU A 27 -2.242 2.908 16.704 1.00 2.70 O ATOM 409 CB GLU A 27 -4.368 4.109 15.425 1.00 2.07 C ATOM 410 CG GLU A 27 -5.560 4.902 14.872 1.00 3.51 C ATOM 411 CD GLU A 27 -6.718 3.991 14.519 1.00 3.68 C ATOM 412 OE1 GLU A 27 -6.558 2.760 14.655 1.00 3.07 O ATOM 413 OE2 GLU A 27 -7.803 4.525 14.194 1.00 5.08 O ATOM 0 H GLU A 27 -3.187 5.521 13.870 1.00 1.28 H new ATOM 0 HA GLU A 27 -3.399 5.568 16.720 1.00 1.58 H new ATOM 0 HB2 GLU A 27 -4.044 3.396 14.667 1.00 2.07 H new ATOM 0 HB3 GLU A 27 -4.705 3.529 16.284 1.00 2.07 H new ATOM 0 HG2 GLU A 27 -5.885 5.635 15.611 1.00 3.51 H new ATOM 0 HG3 GLU A 27 -5.250 5.457 13.987 1.00 3.51 H new ATOM 420 N ARG A 28 -0.765 4.437 15.963 1.00 1.29 N ATOM 421 CA ARG A 28 0.461 3.881 16.486 1.00 1.43 C ATOM 422 C ARG A 28 1.407 5.065 16.637 1.00 1.40 C ATOM 423 O ARG A 28 0.998 6.213 16.442 1.00 1.55 O ATOM 424 CB ARG A 28 1.036 2.825 15.533 1.00 1.41 C ATOM 425 CG ARG A 28 0.250 1.509 15.596 1.00 1.78 C ATOM 426 CD ARG A 28 1.196 0.341 15.299 1.00 1.57 C ATOM 427 NE ARG A 28 0.591 -0.680 14.442 1.00 2.50 N ATOM 428 CZ ARG A 28 -0.482 -1.420 14.747 1.00 3.87 C ATOM 429 NH1 ARG A 28 -0.993 -1.412 15.977 1.00 4.56 N ATOM 430 NH2 ARG A 28 -1.061 -2.162 13.808 1.00 5.24 N ATOM 0 H ARG A 28 -0.593 5.227 15.341 1.00 1.29 H new ATOM 0 HA ARG A 28 0.303 3.371 17.436 1.00 1.43 H new ATOM 0 HB2 ARG A 28 1.020 3.209 14.513 1.00 1.41 H new ATOM 0 HB3 ARG A 28 2.079 2.637 15.786 1.00 1.41 H new ATOM 0 HG2 ARG A 28 -0.199 1.387 16.582 1.00 1.78 H new ATOM 0 HG3 ARG A 28 -0.566 1.524 14.873 1.00 1.78 H new ATOM 0 HD2 ARG A 28 2.097 0.723 14.819 1.00 1.57 H new ATOM 0 HD3 ARG A 28 1.505 -0.117 16.238 1.00 1.57 H new ATOM 0 HE ARG A 28 1.025 -0.842 13.533 1.00 2.50 H new ATOM 0 HH11 ARG A 28 -0.566 -0.836 16.703 1.00 4.56 H new ATOM 0 HH12 ARG A 28 -1.811 -1.982 16.193 1.00 4.56 H new ATOM 0 HH21 ARG A 28 -0.687 -2.166 12.859 1.00 5.24 H new ATOM 0 HH22 ARG A 28 -1.879 -2.727 14.037 1.00 5.24 H new ATOM 444 N ASP A 29 2.665 4.808 16.971 1.00 1.51 N ATOM 445 CA ASP A 29 3.712 5.817 17.037 1.00 1.70 C ATOM 446 C ASP A 29 5.065 5.181 16.736 1.00 1.57 C ATOM 447 O ASP A 29 6.108 5.751 17.061 1.00 2.04 O ATOM 448 CB ASP A 29 3.676 6.565 18.378 1.00 2.44 C ATOM 449 CG ASP A 29 3.675 5.638 19.568 1.00 3.75 C ATOM 450 OD1 ASP A 29 4.696 4.954 19.787 1.00 4.56 O ATOM 451 OD2 ASP A 29 2.654 5.618 20.289 1.00 4.86 O ATOM 0 H ASP A 29 2.992 3.872 17.209 1.00 1.51 H new ATOM 0 HA ASP A 29 3.537 6.573 16.272 1.00 1.70 H new ATOM 0 HB2 ASP A 29 4.539 7.228 18.441 1.00 2.44 H new ATOM 0 HB3 ASP A 29 2.787 7.194 18.413 1.00 2.44 H new ATOM 456 N ASP A 30 5.052 4.041 16.041 1.00 1.65 N ATOM 457 CA ASP A 30 6.241 3.386 15.535 1.00 2.19 C ATOM 458 C ASP A 30 6.462 3.820 14.089 1.00 1.79 C ATOM 459 O ASP A 30 7.367 4.607 13.805 1.00 1.91 O ATOM 460 CB ASP A 30 6.093 1.866 15.669 1.00 3.09 C ATOM 461 CG ASP A 30 7.399 1.155 15.382 1.00 3.15 C ATOM 462 OD1 ASP A 30 8.220 1.677 14.602 1.00 3.10 O ATOM 463 OD2 ASP A 30 7.602 0.067 15.961 1.00 4.29 O ATOM 0 H ASP A 30 4.191 3.544 15.814 1.00 1.65 H new ATOM 0 HA ASP A 30 7.117 3.675 16.115 1.00 2.19 H new ATOM 0 HB2 ASP A 30 5.757 1.619 16.676 1.00 3.09 H new ATOM 0 HB3 ASP A 30 5.326 1.512 14.981 1.00 3.09 H new ATOM 468 N PHE A 31 5.637 3.313 13.172 1.00 1.44 N ATOM 469 CA PHE A 31 5.818 3.435 11.750 1.00 1.21 C ATOM 470 C PHE A 31 5.117 4.673 11.186 1.00 1.09 C ATOM 471 O PHE A 31 4.044 5.067 11.646 1.00 1.20 O ATOM 472 CB PHE A 31 5.316 2.130 11.127 1.00 1.09 C ATOM 473 CG PHE A 31 3.839 2.035 10.780 1.00 1.00 C ATOM 474 CD1 PHE A 31 2.890 1.730 11.772 1.00 2.54 C ATOM 475 CD2 PHE A 31 3.423 2.191 9.445 1.00 1.86 C ATOM 476 CE1 PHE A 31 1.533 1.596 11.433 1.00 2.75 C ATOM 477 CE2 PHE A 31 2.065 2.079 9.108 1.00 1.90 C ATOM 478 CZ PHE A 31 1.118 1.784 10.101 1.00 1.52 C ATOM 0 H PHE A 31 4.798 2.790 13.422 1.00 1.44 H new ATOM 0 HA PHE A 31 6.870 3.583 11.504 1.00 1.21 H new ATOM 0 HB2 PHE A 31 5.887 1.952 10.216 1.00 1.09 H new ATOM 0 HB3 PHE A 31 5.552 1.318 11.814 1.00 1.09 H new ATOM 0 HD1 PHE A 31 3.205 1.598 12.797 1.00 2.54 H new ATOM 0 HD2 PHE A 31 4.152 2.398 8.676 1.00 1.86 H new ATOM 0 HE1 PHE A 31 0.808 1.349 12.194 1.00 2.75 H new ATOM 0 HE2 PHE A 31 1.749 2.220 8.085 1.00 1.90 H new ATOM 0 HZ PHE A 31 0.072 1.701 9.844 1.00 1.52 H new ATOM 488 N GLN A 32 5.741 5.291 10.184 1.00 1.08 N ATOM 489 CA GLN A 32 5.133 6.357 9.406 1.00 1.04 C ATOM 490 C GLN A 32 4.535 5.725 8.152 1.00 0.88 C ATOM 491 O GLN A 32 4.862 4.587 7.817 1.00 1.02 O ATOM 492 CB GLN A 32 6.173 7.426 9.041 1.00 1.28 C ATOM 493 CG GLN A 32 6.691 8.186 10.271 1.00 1.65 C ATOM 494 CD GLN A 32 7.588 7.317 11.139 1.00 3.41 C ATOM 495 OE1 GLN A 32 8.641 6.860 10.691 1.00 4.91 O ATOM 496 NE2 GLN A 32 7.177 7.037 12.370 1.00 4.08 N ATOM 0 H GLN A 32 6.690 5.060 9.891 1.00 1.08 H new ATOM 0 HA GLN A 32 4.355 6.856 9.985 1.00 1.04 H new ATOM 0 HB2 GLN A 32 7.012 6.953 8.530 1.00 1.28 H new ATOM 0 HB3 GLN A 32 5.731 8.134 8.340 1.00 1.28 H new ATOM 0 HG2 GLN A 32 7.244 9.068 9.947 1.00 1.65 H new ATOM 0 HG3 GLN A 32 5.846 8.539 10.862 1.00 1.65 H new ATOM 0 HE21 GLN A 32 6.301 7.428 12.717 1.00 4.08 H new ATOM 0 HE22 GLN A 32 7.737 6.431 12.969 1.00 4.08 H new ATOM 505 N TYR A 33 3.690 6.466 7.443 1.00 0.79 N ATOM 506 CA TYR A 33 3.191 6.059 6.144 1.00 0.74 C ATOM 507 C TYR A 33 3.169 7.292 5.237 1.00 0.72 C ATOM 508 O TYR A 33 3.252 8.419 5.736 1.00 0.84 O ATOM 509 CB TYR A 33 1.837 5.344 6.303 1.00 0.96 C ATOM 510 CG TYR A 33 0.602 6.183 6.078 1.00 0.95 C ATOM 511 CD1 TYR A 33 0.444 7.418 6.725 1.00 2.19 C ATOM 512 CD2 TYR A 33 -0.339 5.771 5.123 1.00 1.87 C ATOM 513 CE1 TYR A 33 -0.526 8.326 6.268 1.00 2.15 C ATOM 514 CE2 TYR A 33 -1.386 6.629 4.772 1.00 1.86 C ATOM 515 CZ TYR A 33 -1.423 7.930 5.266 1.00 0.85 C ATOM 516 OH TYR A 33 -2.333 8.804 4.754 1.00 1.02 O ATOM 0 H TYR A 33 3.334 7.368 7.758 1.00 0.79 H new ATOM 0 HA TYR A 33 3.839 5.326 5.664 1.00 0.74 H new ATOM 0 HB2 TYR A 33 1.811 4.505 5.608 1.00 0.96 H new ATOM 0 HB3 TYR A 33 1.787 4.927 7.309 1.00 0.96 H new ATOM 0 HD1 TYR A 33 1.066 7.670 7.571 1.00 2.19 H new ATOM 0 HD2 TYR A 33 -0.256 4.798 4.662 1.00 1.87 H new ATOM 0 HE1 TYR A 33 -0.580 9.321 6.685 1.00 2.15 H new ATOM 0 HE2 TYR A 33 -2.169 6.281 4.115 1.00 1.86 H new ATOM 0 HH TYR A 33 -2.062 9.066 3.849 1.00 1.02 H new ATOM 526 N GLN A 34 3.052 7.084 3.929 1.00 0.84 N ATOM 527 CA GLN A 34 3.146 8.084 2.879 1.00 0.76 C ATOM 528 C GLN A 34 2.263 7.605 1.722 1.00 0.68 C ATOM 529 O GLN A 34 1.830 6.454 1.714 1.00 1.10 O ATOM 530 CB GLN A 34 4.623 8.215 2.480 1.00 1.00 C ATOM 531 CG GLN A 34 4.897 9.219 1.351 1.00 1.24 C ATOM 532 CD GLN A 34 6.389 9.390 1.094 1.00 2.12 C ATOM 533 OE1 GLN A 34 7.217 9.017 1.919 1.00 3.24 O ATOM 534 NE2 GLN A 34 6.751 9.925 -0.062 1.00 2.69 N ATOM 0 H GLN A 34 2.878 6.152 3.554 1.00 0.84 H new ATOM 0 HA GLN A 34 2.801 9.069 3.193 1.00 0.76 H new ATOM 0 HB2 GLN A 34 5.197 8.511 3.358 1.00 1.00 H new ATOM 0 HB3 GLN A 34 4.991 7.236 2.174 1.00 1.00 H new ATOM 0 HG2 GLN A 34 4.407 8.881 0.438 1.00 1.24 H new ATOM 0 HG3 GLN A 34 4.460 10.184 1.609 1.00 1.24 H new ATOM 0 HE21 GLN A 34 6.041 10.226 -0.729 1.00 2.69 H new ATOM 0 HE22 GLN A 34 7.740 10.036 -0.285 1.00 2.69 H new ATOM 543 N TYR A 35 1.972 8.467 0.749 1.00 0.67 N ATOM 544 CA TYR A 35 1.115 8.154 -0.383 1.00 0.61 C ATOM 545 C TYR A 35 1.707 8.817 -1.626 1.00 0.68 C ATOM 546 O TYR A 35 2.248 9.919 -1.551 1.00 0.88 O ATOM 547 CB TYR A 35 -0.304 8.624 -0.035 1.00 0.66 C ATOM 548 CG TYR A 35 -1.475 8.272 -0.935 1.00 0.68 C ATOM 549 CD1 TYR A 35 -1.413 7.293 -1.942 1.00 1.82 C ATOM 550 CD2 TYR A 35 -2.686 8.949 -0.718 1.00 1.95 C ATOM 551 CE1 TYR A 35 -2.562 6.949 -2.670 1.00 1.82 C ATOM 552 CE2 TYR A 35 -3.825 8.627 -1.470 1.00 2.09 C ATOM 553 CZ TYR A 35 -3.764 7.635 -2.457 1.00 1.06 C ATOM 554 OH TYR A 35 -4.911 7.215 -3.066 1.00 1.43 O ATOM 0 H TYR A 35 2.335 9.420 0.729 1.00 0.67 H new ATOM 0 HA TYR A 35 1.057 7.087 -0.597 1.00 0.61 H new ATOM 0 HB2 TYR A 35 -0.535 8.240 0.959 1.00 0.66 H new ATOM 0 HB3 TYR A 35 -0.273 9.711 0.042 1.00 0.66 H new ATOM 0 HD1 TYR A 35 -0.475 6.803 -2.157 1.00 1.82 H new ATOM 0 HD2 TYR A 35 -2.741 9.723 0.033 1.00 1.95 H new ATOM 0 HE1 TYR A 35 -2.519 6.152 -3.398 1.00 1.82 H new ATOM 0 HE2 TYR A 35 -4.754 9.147 -1.287 1.00 2.09 H new ATOM 0 HH TYR A 35 -5.652 7.803 -2.809 1.00 1.43 H new ATOM 564 N VAL A 36 1.691 8.088 -2.735 1.00 0.66 N ATOM 565 CA VAL A 36 2.320 8.397 -4.004 1.00 0.75 C ATOM 566 C VAL A 36 1.240 8.265 -5.079 1.00 0.79 C ATOM 567 O VAL A 36 0.767 7.164 -5.352 1.00 0.94 O ATOM 568 CB VAL A 36 3.478 7.402 -4.206 1.00 0.71 C ATOM 569 CG1 VAL A 36 3.935 7.341 -5.672 1.00 0.87 C ATOM 570 CG2 VAL A 36 4.694 7.800 -3.362 1.00 0.87 C ATOM 0 H VAL A 36 1.198 7.196 -2.768 1.00 0.66 H new ATOM 0 HA VAL A 36 2.734 9.405 -4.048 1.00 0.75 H new ATOM 0 HB VAL A 36 3.097 6.428 -3.900 1.00 0.71 H new ATOM 0 HG11 VAL A 36 4.753 6.627 -5.769 1.00 0.87 H new ATOM 0 HG12 VAL A 36 3.102 7.025 -6.300 1.00 0.87 H new ATOM 0 HG13 VAL A 36 4.275 8.327 -5.989 1.00 0.87 H new ATOM 0 HG21 VAL A 36 5.498 7.082 -3.522 1.00 0.87 H new ATOM 0 HG22 VAL A 36 5.031 8.794 -3.656 1.00 0.87 H new ATOM 0 HG23 VAL A 36 4.418 7.807 -2.307 1.00 0.87 H new ATOM 580 N ASP A 37 0.850 9.362 -5.728 1.00 0.94 N ATOM 581 CA ASP A 37 -0.042 9.306 -6.877 1.00 1.06 C ATOM 582 C ASP A 37 0.715 8.785 -8.077 1.00 0.98 C ATOM 583 O ASP A 37 1.501 9.511 -8.671 1.00 1.06 O ATOM 584 CB ASP A 37 -0.719 10.631 -7.261 1.00 1.35 C ATOM 585 CG ASP A 37 -1.707 11.168 -6.263 1.00 1.92 C ATOM 586 OD1 ASP A 37 -1.300 11.648 -5.187 1.00 3.02 O ATOM 587 OD2 ASP A 37 -2.910 11.102 -6.602 1.00 2.57 O ATOM 0 H ASP A 37 1.143 10.305 -5.472 1.00 0.94 H new ATOM 0 HA ASP A 37 -0.849 8.640 -6.572 1.00 1.06 H new ATOM 0 HB2 ASP A 37 0.055 11.382 -7.419 1.00 1.35 H new ATOM 0 HB3 ASP A 37 -1.230 10.495 -8.214 1.00 1.35 H new ATOM 592 N ILE A 38 0.385 7.577 -8.518 1.00 0.95 N ATOM 593 CA ILE A 38 0.791 7.048 -9.808 1.00 0.89 C ATOM 594 C ILE A 38 0.656 8.087 -10.936 1.00 1.08 C ATOM 595 O ILE A 38 1.528 8.176 -11.792 1.00 1.12 O ATOM 596 CB ILE A 38 -0.012 5.773 -10.108 1.00 1.08 C ATOM 597 CG1 ILE A 38 -1.531 5.983 -9.988 1.00 1.46 C ATOM 598 CG2 ILE A 38 0.416 4.635 -9.181 1.00 1.21 C ATOM 599 CD1 ILE A 38 -2.221 5.759 -11.325 1.00 2.16 C ATOM 0 H ILE A 38 -0.184 6.927 -7.975 1.00 0.95 H new ATOM 0 HA ILE A 38 1.851 6.799 -9.761 1.00 0.89 H new ATOM 0 HB ILE A 38 0.206 5.512 -11.144 1.00 1.08 H new ATOM 0 HG12 ILE A 38 -1.939 5.297 -9.245 1.00 1.46 H new ATOM 0 HG13 ILE A 38 -1.735 6.994 -9.635 1.00 1.46 H new ATOM 0 HG21 ILE A 38 -0.165 3.741 -9.410 1.00 1.21 H new ATOM 0 HG22 ILE A 38 1.476 4.426 -9.327 1.00 1.21 H new ATOM 0 HG23 ILE A 38 0.242 4.925 -8.145 1.00 1.21 H new ATOM 0 HD11 ILE A 38 -3.294 5.914 -11.211 1.00 2.16 H new ATOM 0 HD12 ILE A 38 -1.829 6.462 -12.059 1.00 2.16 H new ATOM 0 HD13 ILE A 38 -2.036 4.740 -11.664 1.00 2.16 H new ATOM 611 N ARG A 39 -0.413 8.892 -10.931 1.00 1.39 N ATOM 612 CA ARG A 39 -0.700 9.876 -11.980 1.00 1.66 C ATOM 613 C ARG A 39 0.073 11.193 -11.818 1.00 1.77 C ATOM 614 O ARG A 39 -0.101 12.113 -12.619 1.00 2.23 O ATOM 615 CB ARG A 39 -2.209 10.166 -12.077 1.00 2.10 C ATOM 616 CG ARG A 39 -3.100 8.939 -11.837 1.00 2.59 C ATOM 617 CD ARG A 39 -4.581 9.310 -11.930 1.00 2.97 C ATOM 618 NE ARG A 39 -5.353 8.733 -10.816 1.00 3.61 N ATOM 619 CZ ARG A 39 -6.091 9.468 -9.976 1.00 4.52 C ATOM 620 NH1 ARG A 39 -6.580 10.630 -10.400 1.00 4.90 N ATOM 621 NH2 ARG A 39 -6.312 9.056 -8.728 1.00 5.66 N ATOM 0 H ARG A 39 -1.112 8.878 -10.188 1.00 1.39 H new ATOM 0 HA ARG A 39 -0.356 9.417 -12.907 1.00 1.66 H new ATOM 0 HB2 ARG A 39 -2.467 10.937 -11.351 1.00 2.10 H new ATOM 0 HB3 ARG A 39 -2.427 10.572 -13.065 1.00 2.10 H new ATOM 0 HG2 ARG A 39 -2.868 8.168 -12.571 1.00 2.59 H new ATOM 0 HG3 ARG A 39 -2.888 8.518 -10.854 1.00 2.59 H new ATOM 0 HD2 ARG A 39 -4.686 10.395 -11.924 1.00 2.97 H new ATOM 0 HD3 ARG A 39 -4.987 8.956 -12.877 1.00 2.97 H new ATOM 0 HE ARG A 39 -5.324 7.723 -10.678 1.00 3.61 H new ATOM 0 HH11 ARG A 39 -6.390 10.947 -11.351 1.00 4.90 H new ATOM 0 HH12 ARG A 39 -7.145 11.204 -9.774 1.00 4.90 H new ATOM 0 HH21 ARG A 39 -5.917 8.173 -8.405 1.00 5.66 H new ATOM 0 HH22 ARG A 39 -6.876 9.624 -8.096 1.00 5.66 H new ATOM 635 N ALA A 40 0.877 11.318 -10.761 1.00 1.70 N ATOM 636 CA ALA A 40 1.892 12.353 -10.608 1.00 1.94 C ATOM 637 C ALA A 40 3.240 11.741 -10.962 1.00 1.90 C ATOM 638 O ALA A 40 4.026 12.299 -11.723 1.00 2.29 O ATOM 639 CB ALA A 40 1.916 12.837 -9.157 1.00 2.01 C ATOM 0 H ALA A 40 0.836 10.681 -9.966 1.00 1.70 H new ATOM 0 HA ALA A 40 1.674 13.200 -11.258 1.00 1.94 H new ATOM 0 HB1 ALA A 40 2.675 13.611 -9.044 1.00 2.01 H new ATOM 0 HB2 ALA A 40 0.940 13.245 -8.893 1.00 2.01 H new ATOM 0 HB3 ALA A 40 2.150 12.001 -8.498 1.00 2.01 H new ATOM 645 N GLU A 41 3.486 10.568 -10.397 1.00 1.58 N ATOM 646 CA GLU A 41 4.762 9.890 -10.411 1.00 1.92 C ATOM 647 C GLU A 41 5.037 9.305 -11.810 1.00 2.05 C ATOM 648 O GLU A 41 6.195 9.087 -12.163 1.00 2.86 O ATOM 649 CB GLU A 41 4.700 8.842 -9.279 1.00 1.87 C ATOM 650 CG GLU A 41 5.974 8.742 -8.439 1.00 2.24 C ATOM 651 CD GLU A 41 6.296 10.014 -7.683 1.00 2.52 C ATOM 652 OE1 GLU A 41 5.372 10.767 -7.307 1.00 3.50 O ATOM 653 OE2 GLU A 41 7.501 10.253 -7.466 1.00 3.32 O ATOM 0 H GLU A 41 2.767 10.045 -9.896 1.00 1.58 H new ATOM 0 HA GLU A 41 5.604 10.556 -10.225 1.00 1.92 H new ATOM 0 HB2 GLU A 41 3.865 9.084 -8.622 1.00 1.87 H new ATOM 0 HB3 GLU A 41 4.490 7.866 -9.716 1.00 1.87 H new ATOM 0 HG2 GLU A 41 5.869 7.922 -7.728 1.00 2.24 H new ATOM 0 HG3 GLU A 41 6.812 8.493 -9.091 1.00 2.24 H new ATOM 660 N GLY A 42 3.985 9.077 -12.605 1.00 1.49 N ATOM 661 CA GLY A 42 4.045 8.705 -14.015 1.00 1.61 C ATOM 662 C GLY A 42 3.929 7.198 -14.239 1.00 1.20 C ATOM 663 O GLY A 42 4.399 6.681 -15.252 1.00 1.39 O ATOM 0 H GLY A 42 3.027 9.151 -12.263 1.00 1.49 H new ATOM 0 HA2 GLY A 42 3.243 9.210 -14.553 1.00 1.61 H new ATOM 0 HA3 GLY A 42 4.985 9.059 -14.439 1.00 1.61 H new ATOM 667 N ILE A 43 3.323 6.467 -13.306 1.00 0.94 N ATOM 668 CA ILE A 43 3.427 5.012 -13.233 1.00 0.81 C ATOM 669 C ILE A 43 2.187 4.352 -13.839 1.00 0.83 C ATOM 670 O ILE A 43 1.065 4.804 -13.605 1.00 0.97 O ATOM 671 CB ILE A 43 3.678 4.630 -11.762 1.00 0.76 C ATOM 672 CG1 ILE A 43 5.180 4.635 -11.454 1.00 1.13 C ATOM 673 CG2 ILE A 43 3.146 3.251 -11.362 1.00 0.92 C ATOM 674 CD1 ILE A 43 5.886 5.957 -11.739 1.00 1.46 C ATOM 0 H ILE A 43 2.741 6.872 -12.573 1.00 0.94 H new ATOM 0 HA ILE A 43 4.264 4.643 -13.826 1.00 0.81 H new ATOM 0 HB ILE A 43 3.134 5.382 -11.191 1.00 0.76 H new ATOM 0 HG12 ILE A 43 5.322 4.382 -10.403 1.00 1.13 H new ATOM 0 HG13 ILE A 43 5.659 3.850 -12.038 1.00 1.13 H new ATOM 0 HG21 ILE A 43 3.367 3.067 -10.311 1.00 0.92 H new ATOM 0 HG22 ILE A 43 2.068 3.218 -11.517 1.00 0.92 H new ATOM 0 HG23 ILE A 43 3.624 2.485 -11.973 1.00 0.92 H new ATOM 0 HD11 ILE A 43 6.944 5.866 -11.491 1.00 1.46 H new ATOM 0 HD12 ILE A 43 5.781 6.205 -12.795 1.00 1.46 H new ATOM 0 HD13 ILE A 43 5.439 6.746 -11.135 1.00 1.46 H new ATOM 686 N THR A 44 2.379 3.268 -14.591 1.00 0.82 N ATOM 687 CA THR A 44 1.337 2.466 -15.216 1.00 0.90 C ATOM 688 C THR A 44 0.954 1.301 -14.295 1.00 0.84 C ATOM 689 O THR A 44 1.535 1.131 -13.219 1.00 0.87 O ATOM 690 CB THR A 44 1.894 1.968 -16.557 1.00 0.98 C ATOM 691 OG1 THR A 44 3.089 1.263 -16.317 1.00 0.99 O ATOM 692 CG2 THR A 44 2.196 3.152 -17.474 1.00 1.23 C ATOM 0 H THR A 44 3.314 2.911 -14.788 1.00 0.82 H new ATOM 0 HA THR A 44 0.432 3.048 -15.387 1.00 0.90 H new ATOM 0 HB THR A 44 1.157 1.323 -17.035 1.00 0.98 H new ATOM 0 HG1 THR A 44 3.454 0.938 -17.167 1.00 0.99 H new ATOM 0 HG21 THR A 44 2.591 2.787 -18.422 1.00 1.23 H new ATOM 0 HG22 THR A 44 1.280 3.715 -17.655 1.00 1.23 H new ATOM 0 HG23 THR A 44 2.933 3.800 -17.000 1.00 1.23 H new ATOM 700 N LYS A 45 -0.060 0.514 -14.656 1.00 0.94 N ATOM 701 CA LYS A 45 -0.385 -0.704 -13.938 1.00 0.96 C ATOM 702 C LYS A 45 0.727 -1.732 -14.132 1.00 0.86 C ATOM 703 O LYS A 45 1.125 -2.427 -13.199 1.00 0.82 O ATOM 704 CB LYS A 45 -1.713 -1.232 -14.486 1.00 1.16 C ATOM 705 CG LYS A 45 -2.254 -2.283 -13.523 1.00 1.20 C ATOM 706 CD LYS A 45 -3.542 -2.963 -14.000 1.00 1.82 C ATOM 707 CE LYS A 45 -4.526 -1.977 -14.636 1.00 2.95 C ATOM 708 NZ LYS A 45 -5.915 -2.467 -14.632 1.00 3.53 N ATOM 0 H LYS A 45 -0.671 0.707 -15.450 1.00 0.94 H new ATOM 0 HA LYS A 45 -0.477 -0.509 -12.870 1.00 0.96 H new ATOM 0 HB2 LYS A 45 -2.428 -0.416 -14.596 1.00 1.16 H new ATOM 0 HB3 LYS A 45 -1.568 -1.665 -15.476 1.00 1.16 H new ATOM 0 HG2 LYS A 45 -1.490 -3.045 -13.366 1.00 1.20 H new ATOM 0 HG3 LYS A 45 -2.440 -1.814 -12.557 1.00 1.20 H new ATOM 0 HD2 LYS A 45 -3.293 -3.739 -14.723 1.00 1.82 H new ATOM 0 HD3 LYS A 45 -4.022 -3.457 -13.155 1.00 1.82 H new ATOM 0 HE2 LYS A 45 -4.479 -1.029 -14.100 1.00 2.95 H new ATOM 0 HE3 LYS A 45 -4.220 -1.778 -15.663 1.00 2.95 H new ATOM 0 HZ1 LYS A 45 -6.378 -2.206 -15.526 1.00 3.53 H new ATOM 0 HZ2 LYS A 45 -5.918 -3.502 -14.530 1.00 3.53 H new ATOM 0 HZ3 LYS A 45 -6.432 -2.040 -13.837 1.00 3.53 H new ATOM 722 N GLU A 46 1.184 -1.844 -15.375 1.00 0.88 N ATOM 723 CA GLU A 46 2.224 -2.773 -15.750 1.00 0.84 C ATOM 724 C GLU A 46 3.487 -2.420 -14.944 1.00 0.73 C ATOM 725 O GLU A 46 4.072 -3.303 -14.317 1.00 0.70 O ATOM 726 CB GLU A 46 2.333 -2.736 -17.284 1.00 0.95 C ATOM 727 CG GLU A 46 3.582 -3.400 -17.870 1.00 1.75 C ATOM 728 CD GLU A 46 4.568 -2.363 -18.348 1.00 2.47 C ATOM 729 OE1 GLU A 46 4.946 -1.487 -17.547 1.00 3.62 O ATOM 730 OE2 GLU A 46 4.964 -2.449 -19.528 1.00 3.04 O ATOM 0 H GLU A 46 0.834 -1.283 -16.152 1.00 0.88 H new ATOM 0 HA GLU A 46 2.025 -3.815 -15.501 1.00 0.84 H new ATOM 0 HB2 GLU A 46 1.453 -3.221 -17.706 1.00 0.95 H new ATOM 0 HB3 GLU A 46 2.309 -1.696 -17.608 1.00 0.95 H new ATOM 0 HG2 GLU A 46 4.050 -4.033 -17.116 1.00 1.75 H new ATOM 0 HG3 GLU A 46 3.299 -4.048 -18.699 1.00 1.75 H new ATOM 737 N ASP A 47 3.848 -1.133 -14.877 1.00 0.71 N ATOM 738 CA ASP A 47 4.993 -0.668 -14.099 1.00 0.67 C ATOM 739 C ASP A 47 4.837 -1.105 -12.653 1.00 0.63 C ATOM 740 O ASP A 47 5.720 -1.756 -12.111 1.00 0.63 O ATOM 741 CB ASP A 47 5.097 0.852 -14.139 1.00 0.75 C ATOM 742 CG ASP A 47 6.230 1.353 -13.265 1.00 0.85 C ATOM 743 OD1 ASP A 47 6.066 1.437 -12.033 1.00 2.18 O ATOM 744 OD2 ASP A 47 7.283 1.680 -13.856 1.00 1.94 O ATOM 0 H ASP A 47 3.351 -0.387 -15.363 1.00 0.71 H new ATOM 0 HA ASP A 47 5.895 -1.099 -14.532 1.00 0.67 H new ATOM 0 HB2 ASP A 47 5.256 1.180 -15.166 1.00 0.75 H new ATOM 0 HB3 ASP A 47 4.157 1.291 -13.806 1.00 0.75 H new ATOM 749 N LEU A 48 3.692 -0.777 -12.051 1.00 0.64 N ATOM 750 CA LEU A 48 3.355 -1.178 -10.698 1.00 0.65 C ATOM 751 C LEU A 48 3.701 -2.642 -10.448 1.00 0.58 C ATOM 752 O LEU A 48 4.421 -2.963 -9.501 1.00 0.59 O ATOM 753 CB LEU A 48 1.851 -0.943 -10.477 1.00 0.73 C ATOM 754 CG LEU A 48 1.561 0.317 -9.673 1.00 0.91 C ATOM 755 CD1 LEU A 48 0.057 0.600 -9.727 1.00 1.09 C ATOM 756 CD2 LEU A 48 1.983 0.143 -8.212 1.00 1.17 C ATOM 0 H LEU A 48 2.968 -0.218 -12.502 1.00 0.64 H new ATOM 0 HA LEU A 48 3.938 -0.582 -9.996 1.00 0.65 H new ATOM 0 HB2 LEU A 48 1.353 -0.874 -11.444 1.00 0.73 H new ATOM 0 HB3 LEU A 48 1.426 -1.804 -9.961 1.00 0.73 H new ATOM 0 HG LEU A 48 2.126 1.145 -10.101 1.00 0.91 H new ATOM 0 HD11 LEU A 48 -0.165 1.501 -9.155 1.00 1.09 H new ATOM 0 HD12 LEU A 48 -0.249 0.744 -10.763 1.00 1.09 H new ATOM 0 HD13 LEU A 48 -0.487 -0.243 -9.302 1.00 1.09 H new ATOM 0 HD21 LEU A 48 1.765 1.057 -7.659 1.00 1.17 H new ATOM 0 HD22 LEU A 48 1.433 -0.688 -7.771 1.00 1.17 H new ATOM 0 HD23 LEU A 48 3.052 -0.064 -8.164 1.00 1.17 H new ATOM 768 N GLN A 49 3.177 -3.531 -11.287 1.00 0.59 N ATOM 769 CA GLN A 49 3.448 -4.946 -11.190 1.00 0.56 C ATOM 770 C GLN A 49 4.952 -5.224 -11.318 1.00 0.57 C ATOM 771 O GLN A 49 5.505 -6.008 -10.549 1.00 0.60 O ATOM 772 CB GLN A 49 2.531 -5.676 -12.184 1.00 0.61 C ATOM 773 CG GLN A 49 3.251 -6.547 -13.218 1.00 0.65 C ATOM 774 CD GLN A 49 2.299 -7.391 -14.057 1.00 0.85 C ATOM 775 OE1 GLN A 49 2.734 -8.073 -14.980 1.00 1.22 O ATOM 776 NE2 GLN A 49 1.003 -7.413 -13.764 1.00 1.03 N ATOM 0 H GLN A 49 2.551 -3.281 -12.053 1.00 0.59 H new ATOM 0 HA GLN A 49 3.206 -5.346 -10.205 1.00 0.56 H new ATOM 0 HB2 GLN A 49 1.840 -6.304 -11.622 1.00 0.61 H new ATOM 0 HB3 GLN A 49 1.931 -4.935 -12.712 1.00 0.61 H new ATOM 0 HG2 GLN A 49 3.837 -5.907 -13.878 1.00 0.65 H new ATOM 0 HG3 GLN A 49 3.953 -7.204 -12.705 1.00 0.65 H new ATOM 0 HE21 GLN A 49 0.644 -6.845 -12.996 1.00 1.03 H new ATOM 0 HE22 GLN A 49 0.367 -7.998 -14.307 1.00 1.03 H new ATOM 785 N GLN A 50 5.631 -4.569 -12.258 1.00 0.60 N ATOM 786 CA GLN A 50 7.059 -4.759 -12.477 1.00 0.64 C ATOM 787 C GLN A 50 7.867 -4.374 -11.239 1.00 0.65 C ATOM 788 O GLN A 50 8.776 -5.101 -10.840 1.00 0.76 O ATOM 789 CB GLN A 50 7.533 -3.968 -13.709 1.00 0.73 C ATOM 790 CG GLN A 50 8.203 -4.881 -14.740 1.00 1.26 C ATOM 791 CD GLN A 50 7.165 -5.705 -15.489 1.00 2.60 C ATOM 792 OE1 GLN A 50 6.601 -5.246 -16.479 1.00 3.34 O ATOM 793 NE2 GLN A 50 6.889 -6.915 -15.027 1.00 3.99 N ATOM 0 H GLN A 50 5.203 -3.891 -12.889 1.00 0.60 H new ATOM 0 HA GLN A 50 7.228 -5.819 -12.666 1.00 0.64 H new ATOM 0 HB2 GLN A 50 6.683 -3.463 -14.167 1.00 0.73 H new ATOM 0 HB3 GLN A 50 8.234 -3.194 -13.398 1.00 0.73 H new ATOM 0 HG2 GLN A 50 8.776 -4.280 -15.447 1.00 1.26 H new ATOM 0 HG3 GLN A 50 8.909 -5.544 -14.240 1.00 1.26 H new ATOM 0 HE21 GLN A 50 7.374 -7.269 -14.202 1.00 3.99 H new ATOM 0 HE22 GLN A 50 6.191 -7.493 -15.496 1.00 3.99 H new ATOM 802 N LYS A 51 7.552 -3.233 -10.634 1.00 0.65 N ATOM 803 CA LYS A 51 8.220 -2.721 -9.453 1.00 0.74 C ATOM 804 C LYS A 51 7.941 -3.646 -8.278 1.00 0.75 C ATOM 805 O LYS A 51 8.868 -4.047 -7.579 1.00 0.87 O ATOM 806 CB LYS A 51 7.768 -1.274 -9.184 1.00 0.79 C ATOM 807 CG LYS A 51 8.933 -0.291 -9.366 1.00 1.31 C ATOM 808 CD LYS A 51 9.651 0.013 -8.047 1.00 1.86 C ATOM 809 CE LYS A 51 8.862 1.002 -7.174 1.00 1.61 C ATOM 810 NZ LYS A 51 8.753 2.339 -7.798 1.00 2.56 N ATOM 0 H LYS A 51 6.803 -2.625 -10.965 1.00 0.65 H new ATOM 0 HA LYS A 51 9.299 -2.697 -9.606 1.00 0.74 H new ATOM 0 HB2 LYS A 51 6.956 -1.011 -9.862 1.00 0.79 H new ATOM 0 HB3 LYS A 51 7.375 -1.194 -8.170 1.00 0.79 H new ATOM 0 HG2 LYS A 51 9.647 -0.705 -10.078 1.00 1.31 H new ATOM 0 HG3 LYS A 51 8.558 0.638 -9.795 1.00 1.31 H new ATOM 0 HD2 LYS A 51 9.804 -0.915 -7.496 1.00 1.86 H new ATOM 0 HD3 LYS A 51 10.638 0.424 -8.258 1.00 1.86 H new ATOM 0 HE2 LYS A 51 7.863 0.606 -6.992 1.00 1.61 H new ATOM 0 HE3 LYS A 51 9.349 1.095 -6.203 1.00 1.61 H new ATOM 0 HZ1 LYS A 51 8.495 3.040 -7.074 1.00 2.56 H new ATOM 0 HZ2 LYS A 51 9.666 2.599 -8.223 1.00 2.56 H new ATOM 0 HZ3 LYS A 51 8.021 2.319 -8.536 1.00 2.56 H new ATOM 824 N ALA A 52 6.680 -4.028 -8.086 1.00 0.67 N ATOM 825 CA ALA A 52 6.332 -5.071 -7.133 1.00 0.71 C ATOM 826 C ALA A 52 7.134 -6.342 -7.420 1.00 0.77 C ATOM 827 O ALA A 52 7.463 -7.104 -6.514 1.00 0.99 O ATOM 828 CB ALA A 52 4.831 -5.359 -7.212 1.00 0.67 C ATOM 0 H ALA A 52 5.883 -3.628 -8.581 1.00 0.67 H new ATOM 0 HA ALA A 52 6.577 -4.731 -6.127 1.00 0.71 H new ATOM 0 HB1 ALA A 52 4.572 -6.140 -6.497 1.00 0.67 H new ATOM 0 HB2 ALA A 52 4.274 -4.453 -6.976 1.00 0.67 H new ATOM 0 HB3 ALA A 52 4.576 -5.689 -8.219 1.00 0.67 H new ATOM 834 N GLY A 53 7.426 -6.573 -8.698 1.00 0.75 N ATOM 835 CA GLY A 53 7.985 -7.811 -9.186 1.00 0.92 C ATOM 836 C GLY A 53 6.950 -8.912 -9.027 1.00 0.96 C ATOM 837 O GLY A 53 7.315 -10.070 -8.832 1.00 1.26 O ATOM 0 H GLY A 53 7.273 -5.882 -9.433 1.00 0.75 H new ATOM 0 HA2 GLY A 53 8.270 -7.709 -10.233 1.00 0.92 H new ATOM 0 HA3 GLY A 53 8.890 -8.061 -8.632 1.00 0.92 H new ATOM 841 N LYS A 54 5.661 -8.570 -9.104 1.00 0.81 N ATOM 842 CA LYS A 54 4.563 -9.514 -8.979 1.00 0.88 C ATOM 843 C LYS A 54 3.562 -9.262 -10.101 1.00 0.78 C ATOM 844 O LYS A 54 3.322 -8.106 -10.444 1.00 0.73 O ATOM 845 CB LYS A 54 3.846 -9.352 -7.633 1.00 1.13 C ATOM 846 CG LYS A 54 4.802 -9.517 -6.450 1.00 1.91 C ATOM 847 CD LYS A 54 4.045 -9.794 -5.155 1.00 1.83 C ATOM 848 CE LYS A 54 3.683 -11.274 -4.985 1.00 2.29 C ATOM 849 NZ LYS A 54 2.797 -11.495 -3.827 1.00 2.45 N ATOM 0 H LYS A 54 5.353 -7.610 -9.258 1.00 0.81 H new ATOM 0 HA LYS A 54 4.968 -10.524 -9.040 1.00 0.88 H new ATOM 0 HB2 LYS A 54 3.379 -8.368 -7.587 1.00 1.13 H new ATOM 0 HB3 LYS A 54 3.046 -10.088 -7.558 1.00 1.13 H new ATOM 0 HG2 LYS A 54 5.493 -10.335 -6.651 1.00 1.91 H new ATOM 0 HG3 LYS A 54 5.401 -8.614 -6.336 1.00 1.91 H new ATOM 0 HD2 LYS A 54 4.652 -9.473 -4.309 1.00 1.83 H new ATOM 0 HD3 LYS A 54 3.133 -9.197 -5.137 1.00 1.83 H new ATOM 0 HE2 LYS A 54 3.194 -11.634 -5.890 1.00 2.29 H new ATOM 0 HE3 LYS A 54 4.595 -11.859 -4.861 1.00 2.29 H new ATOM 0 HZ1 LYS A 54 2.576 -12.508 -3.747 1.00 2.45 H new ATOM 0 HZ2 LYS A 54 3.273 -11.175 -2.960 1.00 2.45 H new ATOM 0 HZ3 LYS A 54 1.916 -10.958 -3.956 1.00 2.45 H new ATOM 863 N PRO A 55 2.923 -10.310 -10.635 1.00 0.89 N ATOM 864 CA PRO A 55 1.827 -10.179 -11.578 1.00 0.92 C ATOM 865 C PRO A 55 0.563 -9.688 -10.858 1.00 0.88 C ATOM 866 O PRO A 55 -0.435 -10.406 -10.790 1.00 1.09 O ATOM 867 CB PRO A 55 1.673 -11.578 -12.186 1.00 1.20 C ATOM 868 CG PRO A 55 2.139 -12.510 -11.070 1.00 1.33 C ATOM 869 CD PRO A 55 3.222 -11.706 -10.364 1.00 1.15 C ATOM 0 HA PRO A 55 2.010 -9.441 -12.359 1.00 0.92 H new ATOM 0 HB2 PRO A 55 0.640 -11.779 -12.471 1.00 1.20 H new ATOM 0 HB3 PRO A 55 2.280 -11.694 -13.084 1.00 1.20 H new ATOM 0 HG2 PRO A 55 1.323 -12.765 -10.393 1.00 1.33 H new ATOM 0 HG3 PRO A 55 2.529 -13.447 -11.467 1.00 1.33 H new ATOM 0 HD2 PRO A 55 3.220 -11.905 -9.292 1.00 1.15 H new ATOM 0 HD3 PRO A 55 4.211 -11.973 -10.736 1.00 1.15 H new ATOM 877 N VAL A 56 0.592 -8.481 -10.287 1.00 0.77 N ATOM 878 CA VAL A 56 -0.556 -7.910 -9.597 1.00 0.78 C ATOM 879 C VAL A 56 -1.409 -7.105 -10.564 1.00 0.76 C ATOM 880 O VAL A 56 -0.906 -6.466 -11.492 1.00 1.00 O ATOM 881 CB VAL A 56 -0.145 -7.127 -8.338 1.00 0.85 C ATOM 882 CG1 VAL A 56 1.007 -6.142 -8.568 1.00 0.97 C ATOM 883 CG2 VAL A 56 -1.316 -6.404 -7.668 1.00 1.42 C ATOM 0 H VAL A 56 1.414 -7.877 -10.293 1.00 0.77 H new ATOM 0 HA VAL A 56 -1.179 -8.725 -9.229 1.00 0.78 H new ATOM 0 HB VAL A 56 0.214 -7.901 -7.660 1.00 0.85 H new ATOM 0 HG11 VAL A 56 1.239 -5.629 -7.635 1.00 0.97 H new ATOM 0 HG12 VAL A 56 1.887 -6.685 -8.911 1.00 0.97 H new ATOM 0 HG13 VAL A 56 0.715 -5.411 -9.322 1.00 0.97 H new ATOM 0 HG21 VAL A 56 -0.959 -5.871 -6.787 1.00 1.42 H new ATOM 0 HG22 VAL A 56 -1.754 -5.693 -8.369 1.00 1.42 H new ATOM 0 HG23 VAL A 56 -2.071 -7.132 -7.371 1.00 1.42 H new ATOM 893 N GLU A 57 -2.713 -7.153 -10.316 1.00 0.76 N ATOM 894 CA GLU A 57 -3.753 -6.398 -10.989 1.00 0.90 C ATOM 895 C GLU A 57 -4.392 -5.426 -9.999 1.00 0.83 C ATOM 896 O GLU A 57 -4.798 -4.325 -10.377 1.00 1.32 O ATOM 897 CB GLU A 57 -4.789 -7.396 -11.528 1.00 1.37 C ATOM 898 CG GLU A 57 -5.835 -6.792 -12.478 1.00 2.35 C ATOM 899 CD GLU A 57 -5.222 -6.248 -13.745 1.00 2.31 C ATOM 900 OE1 GLU A 57 -4.341 -6.929 -14.312 1.00 2.53 O ATOM 901 OE2 GLU A 57 -5.620 -5.147 -14.173 1.00 3.29 O ATOM 0 H GLU A 57 -3.092 -7.762 -9.591 1.00 0.76 H new ATOM 0 HA GLU A 57 -3.344 -5.818 -11.816 1.00 0.90 H new ATOM 0 HB2 GLU A 57 -4.264 -8.196 -12.050 1.00 1.37 H new ATOM 0 HB3 GLU A 57 -5.306 -7.852 -10.684 1.00 1.37 H new ATOM 0 HG2 GLU A 57 -6.572 -7.554 -12.733 1.00 2.35 H new ATOM 0 HG3 GLU A 57 -6.368 -5.992 -11.964 1.00 2.35 H new ATOM 908 N THR A 58 -4.436 -5.778 -8.721 1.00 0.87 N ATOM 909 CA THR A 58 -5.373 -5.202 -7.778 1.00 0.93 C ATOM 910 C THR A 58 -4.855 -3.876 -7.224 1.00 0.94 C ATOM 911 O THR A 58 -3.668 -3.578 -7.345 1.00 1.04 O ATOM 912 CB THR A 58 -5.563 -6.249 -6.671 1.00 1.06 C ATOM 913 OG1 THR A 58 -4.371 -6.992 -6.510 1.00 1.22 O ATOM 914 CG2 THR A 58 -6.671 -7.229 -7.048 1.00 1.11 C ATOM 0 H THR A 58 -3.816 -6.477 -8.311 1.00 0.87 H new ATOM 0 HA THR A 58 -6.325 -4.969 -8.256 1.00 0.93 H new ATOM 0 HB THR A 58 -5.823 -5.726 -5.751 1.00 1.06 H new ATOM 0 HG1 THR A 58 -4.494 -7.658 -5.802 1.00 1.22 H new ATOM 0 HG21 THR A 58 -6.793 -7.964 -6.253 1.00 1.11 H new ATOM 0 HG22 THR A 58 -7.606 -6.686 -7.186 1.00 1.11 H new ATOM 0 HG23 THR A 58 -6.407 -7.738 -7.975 1.00 1.11 H new ATOM 922 N VAL A 59 -5.761 -3.024 -6.732 1.00 1.00 N ATOM 923 CA VAL A 59 -5.486 -1.645 -6.367 1.00 0.93 C ATOM 924 C VAL A 59 -5.997 -1.392 -4.940 1.00 0.83 C ATOM 925 O VAL A 59 -6.996 -1.999 -4.539 1.00 1.00 O ATOM 926 CB VAL A 59 -6.149 -0.673 -7.377 1.00 1.26 C ATOM 927 CG1 VAL A 59 -6.607 -1.316 -8.694 1.00 2.31 C ATOM 928 CG2 VAL A 59 -7.380 0.070 -6.841 1.00 1.37 C ATOM 0 H VAL A 59 -6.733 -3.291 -6.575 1.00 1.00 H new ATOM 0 HA VAL A 59 -4.411 -1.466 -6.396 1.00 0.93 H new ATOM 0 HB VAL A 59 -5.323 0.016 -7.552 1.00 1.26 H new ATOM 0 HG11 VAL A 59 -7.057 -0.556 -9.333 1.00 2.31 H new ATOM 0 HG12 VAL A 59 -5.749 -1.755 -9.202 1.00 2.31 H new ATOM 0 HG13 VAL A 59 -7.341 -2.094 -8.483 1.00 2.31 H new ATOM 0 HG21 VAL A 59 -7.775 0.726 -7.617 1.00 1.37 H new ATOM 0 HG22 VAL A 59 -8.144 -0.652 -6.552 1.00 1.37 H new ATOM 0 HG23 VAL A 59 -7.096 0.665 -5.973 1.00 1.37 H new ATOM 938 N PRO A 60 -5.421 -0.443 -4.189 1.00 0.76 N ATOM 939 CA PRO A 60 -4.120 0.157 -4.430 1.00 0.66 C ATOM 940 C PRO A 60 -3.060 -0.900 -4.124 1.00 0.61 C ATOM 941 O PRO A 60 -3.399 -2.036 -3.793 1.00 0.76 O ATOM 942 CB PRO A 60 -4.036 1.316 -3.431 1.00 0.73 C ATOM 943 CG PRO A 60 -4.818 0.773 -2.240 1.00 0.82 C ATOM 944 CD PRO A 60 -5.941 -0.023 -2.901 1.00 0.93 C ATOM 0 HA PRO A 60 -3.973 0.507 -5.452 1.00 0.66 H new ATOM 0 HB2 PRO A 60 -3.005 1.552 -3.167 1.00 0.73 H new ATOM 0 HB3 PRO A 60 -4.481 2.229 -3.828 1.00 0.73 H new ATOM 0 HG2 PRO A 60 -4.197 0.143 -1.603 1.00 0.82 H new ATOM 0 HG3 PRO A 60 -5.207 1.575 -1.613 1.00 0.82 H new ATOM 0 HD2 PRO A 60 -6.221 -0.883 -2.293 1.00 0.93 H new ATOM 0 HD3 PRO A 60 -6.836 0.588 -3.021 1.00 0.93 H new ATOM 952 N GLN A 61 -1.787 -0.524 -4.199 1.00 0.57 N ATOM 953 CA GLN A 61 -0.684 -1.372 -3.792 1.00 0.63 C ATOM 954 C GLN A 61 0.167 -0.584 -2.798 1.00 0.53 C ATOM 955 O GLN A 61 0.743 0.442 -3.157 1.00 0.67 O ATOM 956 CB GLN A 61 0.093 -1.812 -5.037 1.00 0.88 C ATOM 957 CG GLN A 61 -0.743 -2.798 -5.874 1.00 1.33 C ATOM 958 CD GLN A 61 -1.085 -2.276 -7.267 1.00 1.97 C ATOM 959 OE1 GLN A 61 -1.763 -1.265 -7.454 1.00 3.43 O ATOM 960 NE2 GLN A 61 -0.649 -2.985 -8.298 1.00 2.05 N ATOM 0 H GLN A 61 -1.495 0.389 -4.548 1.00 0.57 H new ATOM 0 HA GLN A 61 -1.023 -2.282 -3.297 1.00 0.63 H new ATOM 0 HB2 GLN A 61 0.349 -0.941 -5.640 1.00 0.88 H new ATOM 0 HB3 GLN A 61 1.031 -2.282 -4.740 1.00 0.88 H new ATOM 0 HG2 GLN A 61 -0.196 -3.736 -5.970 1.00 1.33 H new ATOM 0 HG3 GLN A 61 -1.667 -3.022 -5.341 1.00 1.33 H new ATOM 0 HE21 GLN A 61 -0.088 -3.822 -8.141 1.00 2.05 H new ATOM 0 HE22 GLN A 61 -0.875 -2.694 -9.249 1.00 2.05 H new ATOM 969 N ILE A 62 0.204 -1.013 -1.540 1.00 0.41 N ATOM 970 CA ILE A 62 1.086 -0.442 -0.536 1.00 0.39 C ATOM 971 C ILE A 62 2.434 -1.151 -0.618 1.00 0.41 C ATOM 972 O ILE A 62 2.494 -2.374 -0.778 1.00 0.45 O ATOM 973 CB ILE A 62 0.430 -0.515 0.854 1.00 0.40 C ATOM 974 CG1 ILE A 62 -0.439 0.735 1.108 1.00 0.45 C ATOM 975 CG2 ILE A 62 1.448 -0.653 1.993 1.00 0.46 C ATOM 976 CD1 ILE A 62 -1.640 0.347 1.952 1.00 0.86 C ATOM 0 H ILE A 62 -0.382 -1.771 -1.190 1.00 0.41 H new ATOM 0 HA ILE A 62 1.261 0.618 -0.722 1.00 0.39 H new ATOM 0 HB ILE A 62 -0.187 -1.414 0.850 1.00 0.40 H new ATOM 0 HG12 ILE A 62 0.146 1.501 1.617 1.00 0.45 H new ATOM 0 HG13 ILE A 62 -0.768 1.162 0.161 1.00 0.45 H new ATOM 0 HG21 ILE A 62 0.923 -0.699 2.947 1.00 0.46 H new ATOM 0 HG22 ILE A 62 2.028 -1.565 1.854 1.00 0.46 H new ATOM 0 HG23 ILE A 62 2.117 0.207 1.989 1.00 0.46 H new ATOM 0 HD11 ILE A 62 -2.257 1.227 2.134 1.00 0.86 H new ATOM 0 HD12 ILE A 62 -2.227 -0.405 1.425 1.00 0.86 H new ATOM 0 HD13 ILE A 62 -1.299 -0.060 2.904 1.00 0.86 H new ATOM 988 N PHE A 63 3.501 -0.359 -0.533 1.00 0.44 N ATOM 989 CA PHE A 63 4.871 -0.817 -0.449 1.00 0.54 C ATOM 990 C PHE A 63 5.379 -0.401 0.929 1.00 0.61 C ATOM 991 O PHE A 63 5.509 0.791 1.204 1.00 0.84 O ATOM 992 CB PHE A 63 5.737 -0.189 -1.550 1.00 0.66 C ATOM 993 CG PHE A 63 5.616 -0.767 -2.958 1.00 0.63 C ATOM 994 CD1 PHE A 63 4.365 -0.916 -3.587 1.00 2.09 C ATOM 995 CD2 PHE A 63 6.782 -1.098 -3.676 1.00 1.83 C ATOM 996 CE1 PHE A 63 4.285 -1.406 -4.904 1.00 2.09 C ATOM 997 CE2 PHE A 63 6.701 -1.630 -4.974 1.00 1.85 C ATOM 998 CZ PHE A 63 5.451 -1.769 -5.597 1.00 0.70 C ATOM 0 H PHE A 63 3.423 0.658 -0.521 1.00 0.44 H new ATOM 0 HA PHE A 63 4.925 -1.897 -0.587 1.00 0.54 H new ATOM 0 HB2 PHE A 63 5.498 0.873 -1.601 1.00 0.66 H new ATOM 0 HB3 PHE A 63 6.780 -0.267 -1.243 1.00 0.66 H new ATOM 0 HD1 PHE A 63 3.462 -0.653 -3.056 1.00 2.09 H new ATOM 0 HD2 PHE A 63 7.750 -0.941 -3.223 1.00 1.83 H new ATOM 0 HE1 PHE A 63 3.322 -1.503 -5.384 1.00 2.09 H new ATOM 0 HE2 PHE A 63 7.600 -1.932 -5.492 1.00 1.85 H new ATOM 0 HZ PHE A 63 5.386 -2.153 -6.604 1.00 0.70 H new ATOM 1008 N VAL A 64 5.657 -1.363 1.796 1.00 0.55 N ATOM 1009 CA VAL A 64 6.244 -1.138 3.106 1.00 0.57 C ATOM 1010 C VAL A 64 7.735 -1.291 2.921 1.00 0.64 C ATOM 1011 O VAL A 64 8.137 -2.315 2.388 1.00 0.73 O ATOM 1012 CB VAL A 64 5.740 -2.209 4.081 1.00 0.67 C ATOM 1013 CG1 VAL A 64 6.604 -2.319 5.345 1.00 0.93 C ATOM 1014 CG2 VAL A 64 4.286 -1.919 4.468 1.00 0.63 C ATOM 0 H VAL A 64 5.475 -2.348 1.601 1.00 0.55 H new ATOM 0 HA VAL A 64 5.983 -0.158 3.505 1.00 0.57 H new ATOM 0 HB VAL A 64 5.807 -3.166 3.564 1.00 0.67 H new ATOM 0 HG11 VAL A 64 6.198 -3.093 5.997 1.00 0.93 H new ATOM 0 HG12 VAL A 64 7.625 -2.578 5.066 1.00 0.93 H new ATOM 0 HG13 VAL A 64 6.603 -1.364 5.871 1.00 0.93 H new ATOM 0 HG21 VAL A 64 3.934 -2.684 5.161 1.00 0.63 H new ATOM 0 HG22 VAL A 64 4.225 -0.941 4.945 1.00 0.63 H new ATOM 0 HG23 VAL A 64 3.663 -1.926 3.574 1.00 0.63 H new ATOM 1024 N ASP A 65 8.558 -0.340 3.366 1.00 0.68 N ATOM 1025 CA ASP A 65 10.014 -0.499 3.306 1.00 0.83 C ATOM 1026 C ASP A 65 10.453 -0.874 1.876 1.00 0.93 C ATOM 1027 O ASP A 65 11.331 -1.704 1.644 1.00 1.92 O ATOM 1028 CB ASP A 65 10.423 -1.544 4.359 1.00 1.09 C ATOM 1029 CG ASP A 65 11.904 -1.815 4.389 1.00 2.36 C ATOM 1030 OD1 ASP A 65 12.665 -0.833 4.510 1.00 2.78 O ATOM 1031 OD2 ASP A 65 12.269 -3.015 4.357 1.00 3.86 O ATOM 0 H ASP A 65 8.245 0.543 3.769 1.00 0.68 H new ATOM 0 HA ASP A 65 10.523 0.436 3.538 1.00 0.83 H new ATOM 0 HB2 ASP A 65 10.104 -1.201 5.343 1.00 1.09 H new ATOM 0 HB3 ASP A 65 9.895 -2.476 4.159 1.00 1.09 H new ATOM 1036 N GLN A 66 9.764 -0.296 0.893 1.00 0.95 N ATOM 1037 CA GLN A 66 9.886 -0.579 -0.530 1.00 1.05 C ATOM 1038 C GLN A 66 9.464 -1.992 -0.971 1.00 1.05 C ATOM 1039 O GLN A 66 9.413 -2.249 -2.171 1.00 1.41 O ATOM 1040 CB GLN A 66 11.290 -0.253 -1.053 1.00 1.28 C ATOM 1041 CG GLN A 66 11.157 0.413 -2.424 1.00 2.63 C ATOM 1042 CD GLN A 66 12.309 0.121 -3.363 1.00 3.11 C ATOM 1043 OE1 GLN A 66 13.035 1.026 -3.769 1.00 3.55 O ATOM 1044 NE2 GLN A 66 12.443 -1.128 -3.783 1.00 4.09 N ATOM 0 H GLN A 66 9.066 0.423 1.083 1.00 0.95 H new ATOM 0 HA GLN A 66 9.157 0.089 -0.987 1.00 1.05 H new ATOM 0 HB2 GLN A 66 11.808 0.409 -0.359 1.00 1.28 H new ATOM 0 HB3 GLN A 66 11.886 -1.163 -1.130 1.00 1.28 H new ATOM 0 HG2 GLN A 66 10.229 0.081 -2.889 1.00 2.63 H new ATOM 0 HG3 GLN A 66 11.077 1.491 -2.287 1.00 2.63 H new ATOM 0 HE21 GLN A 66 11.824 -1.855 -3.426 1.00 4.09 H new ATOM 0 HE22 GLN A 66 13.166 -1.362 -4.464 1.00 4.09 H new ATOM 1053 N GLN A 67 9.142 -2.906 -0.063 1.00 0.79 N ATOM 1054 CA GLN A 67 8.568 -4.194 -0.391 1.00 0.79 C ATOM 1055 C GLN A 67 7.097 -3.956 -0.709 1.00 0.68 C ATOM 1056 O GLN A 67 6.351 -3.539 0.173 1.00 0.59 O ATOM 1057 CB GLN A 67 8.729 -5.155 0.798 1.00 0.82 C ATOM 1058 CG GLN A 67 7.681 -6.269 0.770 1.00 0.93 C ATOM 1059 CD GLN A 67 8.096 -7.412 1.671 1.00 1.08 C ATOM 1060 OE1 GLN A 67 7.861 -7.405 2.879 1.00 2.13 O ATOM 1061 NE2 GLN A 67 8.798 -8.374 1.101 1.00 1.90 N ATOM 0 H GLN A 67 9.277 -2.765 0.938 1.00 0.79 H new ATOM 0 HA GLN A 67 9.069 -4.648 -1.246 1.00 0.79 H new ATOM 0 HB2 GLN A 67 9.727 -5.593 0.779 1.00 0.82 H new ATOM 0 HB3 GLN A 67 8.643 -4.598 1.731 1.00 0.82 H new ATOM 0 HG2 GLN A 67 6.716 -5.877 1.092 1.00 0.93 H new ATOM 0 HG3 GLN A 67 7.554 -6.631 -0.250 1.00 0.93 H new ATOM 0 HE21 GLN A 67 8.975 -8.350 0.097 1.00 1.90 H new ATOM 0 HE22 GLN A 67 9.163 -9.141 1.665 1.00 1.90 H new ATOM 1070 N HIS A 68 6.669 -4.242 -1.935 1.00 0.76 N ATOM 1071 CA HIS A 68 5.263 -4.434 -2.248 1.00 0.64 C ATOM 1072 C HIS A 68 4.672 -5.427 -1.254 1.00 0.47 C ATOM 1073 O HIS A 68 5.038 -6.601 -1.267 1.00 0.64 O ATOM 1074 CB HIS A 68 5.128 -4.986 -3.662 1.00 0.76 C ATOM 1075 CG HIS A 68 3.745 -5.481 -3.989 1.00 0.75 C ATOM 1076 ND1 HIS A 68 3.307 -6.781 -3.885 1.00 0.76 N ATOM 1077 CD2 HIS A 68 2.771 -4.766 -4.623 1.00 0.88 C ATOM 1078 CE1 HIS A 68 2.112 -6.852 -4.492 1.00 0.80 C ATOM 1079 NE2 HIS A 68 1.744 -5.649 -4.968 1.00 0.92 N ATOM 0 H HIS A 68 7.290 -4.346 -2.737 1.00 0.76 H new ATOM 0 HA HIS A 68 4.733 -3.484 -2.183 1.00 0.64 H new ATOM 0 HB2 HIS A 68 5.404 -4.208 -4.374 1.00 0.76 H new ATOM 0 HB3 HIS A 68 5.837 -5.803 -3.793 1.00 0.76 H new ATOM 0 HD1 HIS A 68 3.800 -7.550 -3.430 1.00 0.76 H new ATOM 0 HD2 HIS A 68 2.790 -3.705 -4.823 1.00 0.88 H new ATOM 0 HE1 HIS A 68 1.525 -7.754 -4.586 1.00 0.80 H new ATOM 1087 N ILE A 69 3.738 -4.973 -0.429 1.00 0.39 N ATOM 1088 CA ILE A 69 2.944 -5.866 0.390 1.00 0.49 C ATOM 1089 C ILE A 69 1.797 -6.346 -0.486 1.00 0.57 C ATOM 1090 O ILE A 69 1.635 -7.546 -0.702 1.00 0.73 O ATOM 1091 CB ILE A 69 2.465 -5.128 1.647 1.00 0.57 C ATOM 1092 CG1 ILE A 69 3.647 -4.671 2.512 1.00 0.59 C ATOM 1093 CG2 ILE A 69 1.514 -5.999 2.470 1.00 0.76 C ATOM 1094 CD1 ILE A 69 4.458 -5.821 3.115 1.00 0.69 C ATOM 0 H ILE A 69 3.514 -3.985 -0.312 1.00 0.39 H new ATOM 0 HA ILE A 69 3.514 -6.725 0.744 1.00 0.49 H new ATOM 0 HB ILE A 69 1.923 -4.243 1.315 1.00 0.57 H new ATOM 0 HG12 ILE A 69 4.309 -4.051 1.907 1.00 0.59 H new ATOM 0 HG13 ILE A 69 3.272 -4.042 3.319 1.00 0.59 H new ATOM 0 HG21 ILE A 69 1.191 -5.450 3.354 1.00 0.76 H new ATOM 0 HG22 ILE A 69 0.644 -6.259 1.866 1.00 0.76 H new ATOM 0 HG23 ILE A 69 2.028 -6.910 2.776 1.00 0.76 H new ATOM 0 HD11 ILE A 69 5.275 -5.416 3.712 1.00 0.69 H new ATOM 0 HD12 ILE A 69 3.812 -6.429 3.749 1.00 0.69 H new ATOM 0 HD13 ILE A 69 4.865 -6.438 2.314 1.00 0.69 H new ATOM 1106 N GLY A 70 1.044 -5.396 -1.034 1.00 0.57 N ATOM 1107 CA GLY A 70 -0.114 -5.665 -1.861 1.00 0.70 C ATOM 1108 C GLY A 70 -1.236 -4.737 -1.431 1.00 0.59 C ATOM 1109 O GLY A 70 -0.984 -3.568 -1.132 1.00 0.91 O ATOM 0 H GLY A 70 1.231 -4.401 -0.909 1.00 0.57 H new ATOM 0 HA2 GLY A 70 0.126 -5.508 -2.913 1.00 0.70 H new ATOM 0 HA3 GLY A 70 -0.421 -6.706 -1.756 1.00 0.70 H new ATOM 1113 N GLY A 71 -2.467 -5.233 -1.413 1.00 0.61 N ATOM 1114 CA GLY A 71 -3.637 -4.413 -1.168 1.00 0.60 C ATOM 1115 C GLY A 71 -3.957 -4.342 0.319 1.00 0.51 C ATOM 1116 O GLY A 71 -3.213 -4.835 1.161 1.00 0.51 O ATOM 0 H GLY A 71 -2.678 -6.219 -1.569 1.00 0.61 H new ATOM 0 HA2 GLY A 71 -3.468 -3.408 -1.555 1.00 0.60 H new ATOM 0 HA3 GLY A 71 -4.491 -4.823 -1.707 1.00 0.60 H new ATOM 1120 N TYR A 72 -5.120 -3.773 0.643 1.00 0.56 N ATOM 1121 CA TYR A 72 -5.652 -3.747 2.002 1.00 0.54 C ATOM 1122 C TYR A 72 -5.499 -5.099 2.700 1.00 0.62 C ATOM 1123 O TYR A 72 -5.025 -5.146 3.825 1.00 0.68 O ATOM 1124 CB TYR A 72 -7.144 -3.369 1.951 1.00 0.51 C ATOM 1125 CG TYR A 72 -7.973 -3.762 3.159 1.00 0.47 C ATOM 1126 CD1 TYR A 72 -8.080 -2.902 4.267 1.00 1.43 C ATOM 1127 CD2 TYR A 72 -8.617 -5.011 3.189 1.00 1.14 C ATOM 1128 CE1 TYR A 72 -8.899 -3.255 5.353 1.00 1.49 C ATOM 1129 CE2 TYR A 72 -9.290 -5.424 4.344 1.00 1.21 C ATOM 1130 CZ TYR A 72 -9.472 -4.534 5.413 1.00 0.75 C ATOM 1131 OH TYR A 72 -10.301 -4.860 6.440 1.00 1.09 O ATOM 0 H TYR A 72 -5.723 -3.313 -0.039 1.00 0.56 H new ATOM 0 HA TYR A 72 -5.086 -3.010 2.572 1.00 0.54 H new ATOM 0 HB2 TYR A 72 -7.220 -2.290 1.819 1.00 0.51 H new ATOM 0 HB3 TYR A 72 -7.585 -3.830 1.067 1.00 0.51 H new ATOM 0 HD1 TYR A 72 -7.533 -1.971 4.283 1.00 1.43 H new ATOM 0 HD2 TYR A 72 -8.592 -5.652 2.320 1.00 1.14 H new ATOM 0 HE1 TYR A 72 -9.087 -2.541 6.142 1.00 1.49 H new ATOM 0 HE2 TYR A 72 -9.671 -6.432 4.413 1.00 1.21 H new ATOM 0 HH TYR A 72 -10.612 -5.783 6.329 1.00 1.09 H new ATOM 1141 N THR A 73 -5.949 -6.190 2.081 1.00 0.67 N ATOM 1142 CA THR A 73 -6.016 -7.454 2.802 1.00 0.85 C ATOM 1143 C THR A 73 -4.604 -8.012 3.014 1.00 0.74 C ATOM 1144 O THR A 73 -4.287 -8.507 4.094 1.00 0.76 O ATOM 1145 CB THR A 73 -7.056 -8.381 2.170 1.00 1.23 C ATOM 1146 OG1 THR A 73 -8.230 -8.408 2.963 1.00 3.29 O ATOM 1147 CG2 THR A 73 -6.592 -9.806 1.918 1.00 2.00 C ATOM 0 H THR A 73 -6.263 -6.224 1.111 1.00 0.67 H new ATOM 0 HA THR A 73 -6.394 -7.319 3.815 1.00 0.85 H new ATOM 0 HB THR A 73 -7.247 -7.953 1.186 1.00 1.23 H new ATOM 0 HG1 THR A 73 -8.474 -7.494 3.217 1.00 3.29 H new ATOM 0 HG21 THR A 73 -7.403 -10.379 1.469 1.00 2.00 H new ATOM 0 HG22 THR A 73 -5.737 -9.796 1.242 1.00 2.00 H new ATOM 0 HG23 THR A 73 -6.302 -10.267 2.862 1.00 2.00 H new ATOM 1155 N ASP A 74 -3.724 -7.858 2.017 1.00 0.73 N ATOM 1156 CA ASP A 74 -2.305 -8.146 2.187 1.00 0.83 C ATOM 1157 C ASP A 74 -1.766 -7.365 3.375 1.00 0.81 C ATOM 1158 O ASP A 74 -0.969 -7.878 4.156 1.00 0.89 O ATOM 1159 CB ASP A 74 -1.497 -7.728 0.952 1.00 0.93 C ATOM 1160 CG ASP A 74 -1.821 -8.531 -0.273 1.00 1.20 C ATOM 1161 OD1 ASP A 74 -1.324 -9.674 -0.328 1.00 2.65 O ATOM 1162 OD2 ASP A 74 -2.525 -8.006 -1.158 1.00 1.62 O ATOM 0 H ASP A 74 -3.976 -7.534 1.083 1.00 0.73 H new ATOM 0 HA ASP A 74 -2.204 -9.220 2.340 1.00 0.83 H new ATOM 0 HB2 ASP A 74 -1.682 -6.674 0.746 1.00 0.93 H new ATOM 0 HB3 ASP A 74 -0.434 -7.828 1.172 1.00 0.93 H new ATOM 1167 N PHE A 75 -2.160 -6.099 3.475 1.00 0.74 N ATOM 1168 CA PHE A 75 -1.556 -5.194 4.425 1.00 0.69 C ATOM 1169 C PHE A 75 -2.058 -5.589 5.818 1.00 0.73 C ATOM 1170 O PHE A 75 -1.288 -5.694 6.763 1.00 0.77 O ATOM 1171 CB PHE A 75 -1.949 -3.759 4.086 1.00 0.68 C ATOM 1172 CG PHE A 75 -1.406 -2.763 5.082 1.00 0.71 C ATOM 1173 CD1 PHE A 75 -0.088 -2.313 4.910 1.00 1.73 C ATOM 1174 CD2 PHE A 75 -2.176 -2.272 6.148 1.00 1.90 C ATOM 1175 CE1 PHE A 75 0.398 -1.263 5.699 1.00 1.79 C ATOM 1176 CE2 PHE A 75 -1.725 -1.155 6.869 1.00 1.93 C ATOM 1177 CZ PHE A 75 -0.457 -0.621 6.610 1.00 0.90 C ATOM 0 H PHE A 75 -2.897 -5.684 2.905 1.00 0.74 H new ATOM 0 HA PHE A 75 -0.468 -5.255 4.393 1.00 0.69 H new ATOM 0 HB2 PHE A 75 -1.582 -3.510 3.090 1.00 0.68 H new ATOM 0 HB3 PHE A 75 -3.036 -3.681 4.054 1.00 0.68 H new ATOM 0 HD1 PHE A 75 0.550 -2.775 4.171 1.00 1.73 H new ATOM 0 HD2 PHE A 75 -3.108 -2.750 6.411 1.00 1.90 H new ATOM 0 HE1 PHE A 75 1.427 -0.948 5.607 1.00 1.79 H new ATOM 0 HE2 PHE A 75 -2.356 -0.708 7.623 1.00 1.93 H new ATOM 0 HZ PHE A 75 -0.137 0.282 7.109 1.00 0.90 H new ATOM 1187 N ALA A 76 -3.359 -5.843 5.942 1.00 0.74 N ATOM 1188 CA ALA A 76 -3.976 -6.336 7.161 1.00 0.77 C ATOM 1189 C ALA A 76 -3.269 -7.613 7.614 1.00 0.83 C ATOM 1190 O ALA A 76 -2.941 -7.758 8.789 1.00 0.92 O ATOM 1191 CB ALA A 76 -5.470 -6.566 6.920 1.00 0.79 C ATOM 0 H ALA A 76 -4.023 -5.708 5.180 1.00 0.74 H new ATOM 0 HA ALA A 76 -3.875 -5.600 7.959 1.00 0.77 H new ATOM 0 HB1 ALA A 76 -5.933 -6.936 7.835 1.00 0.79 H new ATOM 0 HB2 ALA A 76 -5.940 -5.627 6.629 1.00 0.79 H new ATOM 0 HB3 ALA A 76 -5.602 -7.299 6.124 1.00 0.79 H new ATOM 1197 N ALA A 77 -2.988 -8.528 6.683 1.00 0.83 N ATOM 1198 CA ALA A 77 -2.164 -9.685 6.991 1.00 0.90 C ATOM 1199 C ALA A 77 -0.801 -9.234 7.529 1.00 0.91 C ATOM 1200 O ALA A 77 -0.454 -9.614 8.642 1.00 1.03 O ATOM 1201 CB ALA A 77 -2.048 -10.624 5.787 1.00 0.94 C ATOM 0 H ALA A 77 -3.319 -8.486 5.719 1.00 0.83 H new ATOM 0 HA ALA A 77 -2.647 -10.265 7.777 1.00 0.90 H new ATOM 0 HB1 ALA A 77 -1.425 -11.479 6.051 1.00 0.94 H new ATOM 0 HB2 ALA A 77 -3.040 -10.973 5.500 1.00 0.94 H new ATOM 0 HB3 ALA A 77 -1.596 -10.090 4.951 1.00 0.94 H new ATOM 1207 N TRP A 78 -0.062 -8.410 6.772 1.00 0.82 N ATOM 1208 CA TRP A 78 1.262 -7.908 7.126 1.00 0.85 C ATOM 1209 C TRP A 78 1.301 -7.386 8.558 1.00 0.85 C ATOM 1210 O TRP A 78 2.154 -7.824 9.325 1.00 0.84 O ATOM 1211 CB TRP A 78 1.712 -6.834 6.134 1.00 0.84 C ATOM 1212 CG TRP A 78 2.934 -6.062 6.519 1.00 1.06 C ATOM 1213 CD1 TRP A 78 4.214 -6.461 6.355 1.00 1.30 C ATOM 1214 CD2 TRP A 78 3.000 -4.728 7.104 1.00 1.25 C ATOM 1215 NE1 TRP A 78 5.065 -5.459 6.770 1.00 1.55 N ATOM 1216 CE2 TRP A 78 4.370 -4.370 7.263 1.00 1.59 C ATOM 1217 CE3 TRP A 78 2.038 -3.795 7.546 1.00 1.34 C ATOM 1218 CZ2 TRP A 78 4.756 -3.134 7.808 1.00 2.01 C ATOM 1219 CZ3 TRP A 78 2.417 -2.512 7.985 1.00 1.89 C ATOM 1220 CH2 TRP A 78 3.775 -2.178 8.117 1.00 2.22 C ATOM 0 H TRP A 78 -0.386 -8.067 5.868 1.00 0.82 H new ATOM 0 HA TRP A 78 1.961 -8.742 7.069 1.00 0.85 H new ATOM 0 HB2 TRP A 78 1.895 -7.310 5.171 1.00 0.84 H new ATOM 0 HB3 TRP A 78 0.891 -6.131 5.992 1.00 0.84 H new ATOM 0 HD1 TRP A 78 4.523 -7.417 5.960 1.00 1.30 H new ATOM 0 HE1 TRP A 78 6.082 -5.514 6.720 1.00 1.55 H new ATOM 0 HE3 TRP A 78 0.994 -4.070 7.548 1.00 1.34 H new ATOM 0 HZ2 TRP A 78 5.799 -2.921 7.988 1.00 2.01 H new ATOM 0 HZ3 TRP A 78 1.659 -1.780 8.222 1.00 1.89 H new ATOM 0 HH2 TRP A 78 4.063 -1.193 8.454 1.00 2.22 H new ATOM 1231 N VAL A 79 0.402 -6.460 8.916 1.00 0.89 N ATOM 1232 CA VAL A 79 0.205 -5.974 10.285 1.00 0.90 C ATOM 1233 C VAL A 79 0.286 -7.200 11.204 1.00 0.86 C ATOM 1234 O VAL A 79 1.197 -7.315 12.016 1.00 0.87 O ATOM 1235 CB VAL A 79 -1.191 -5.313 10.418 1.00 0.91 C ATOM 1236 CG1 VAL A 79 -1.598 -5.050 11.876 1.00 1.00 C ATOM 1237 CG2 VAL A 79 -1.368 -4.014 9.620 1.00 1.10 C ATOM 0 H VAL A 79 -0.224 -6.018 8.243 1.00 0.89 H new ATOM 0 HA VAL A 79 0.958 -5.231 10.548 1.00 0.90 H new ATOM 0 HB VAL A 79 -1.851 -6.063 9.982 1.00 0.91 H new ATOM 0 HG11 VAL A 79 -2.584 -4.586 11.900 1.00 1.00 H new ATOM 0 HG12 VAL A 79 -1.627 -5.993 12.422 1.00 1.00 H new ATOM 0 HG13 VAL A 79 -0.872 -4.383 12.342 1.00 1.00 H new ATOM 0 HG21 VAL A 79 -2.375 -3.626 9.775 1.00 1.10 H new ATOM 0 HG22 VAL A 79 -0.639 -3.277 9.958 1.00 1.10 H new ATOM 0 HG23 VAL A 79 -1.216 -4.215 8.559 1.00 1.10 H new ATOM 1247 N LYS A 80 -0.618 -8.167 11.069 1.00 0.93 N ATOM 1248 CA LYS A 80 -0.635 -9.276 12.012 1.00 1.10 C ATOM 1249 C LYS A 80 0.402 -10.378 11.716 1.00 1.01 C ATOM 1250 O LYS A 80 0.194 -11.520 12.129 1.00 1.49 O ATOM 1251 CB LYS A 80 -2.061 -9.795 12.245 1.00 1.54 C ATOM 1252 CG LYS A 80 -2.692 -10.440 11.011 1.00 1.72 C ATOM 1253 CD LYS A 80 -4.004 -11.122 11.416 1.00 2.36 C ATOM 1254 CE LYS A 80 -4.473 -12.110 10.345 1.00 3.55 C ATOM 1255 NZ LYS A 80 -3.768 -13.402 10.461 1.00 5.05 N ATOM 0 H LYS A 80 -1.328 -8.205 10.338 1.00 0.93 H new ATOM 0 HA LYS A 80 -0.296 -8.872 12.966 1.00 1.10 H new ATOM 0 HB2 LYS A 80 -2.045 -10.523 13.056 1.00 1.54 H new ATOM 0 HB3 LYS A 80 -2.690 -8.967 12.573 1.00 1.54 H new ATOM 0 HG2 LYS A 80 -2.881 -9.685 10.247 1.00 1.72 H new ATOM 0 HG3 LYS A 80 -2.008 -11.169 10.577 1.00 1.72 H new ATOM 0 HD2 LYS A 80 -3.867 -11.646 12.362 1.00 2.36 H new ATOM 0 HD3 LYS A 80 -4.773 -10.367 11.579 1.00 2.36 H new ATOM 0 HE2 LYS A 80 -5.547 -12.270 10.440 1.00 3.55 H new ATOM 0 HE3 LYS A 80 -4.300 -11.686 9.356 1.00 3.55 H new ATOM 0 HZ1 LYS A 80 -4.107 -14.050 9.722 1.00 5.05 H new ATOM 0 HZ2 LYS A 80 -2.745 -13.251 10.346 1.00 5.05 H new ATOM 0 HZ3 LYS A 80 -3.954 -13.816 11.397 1.00 5.05 H new ATOM 1269 N GLU A 81 1.519 -10.080 11.045 1.00 1.13 N ATOM 1270 CA GLU A 81 2.694 -10.953 11.013 1.00 1.16 C ATOM 1271 C GLU A 81 3.977 -10.191 11.376 1.00 1.18 C ATOM 1272 O GLU A 81 4.874 -10.762 11.990 1.00 1.41 O ATOM 1273 CB GLU A 81 2.779 -11.785 9.714 1.00 1.10 C ATOM 1274 CG GLU A 81 2.645 -11.013 8.389 1.00 1.95 C ATOM 1275 CD GLU A 81 2.364 -11.900 7.185 1.00 1.96 C ATOM 1276 OE1 GLU A 81 2.557 -13.134 7.303 1.00 2.00 O ATOM 1277 OE2 GLU A 81 1.922 -11.390 6.135 1.00 3.13 O ATOM 0 H GLU A 81 1.633 -9.221 10.506 1.00 1.13 H new ATOM 0 HA GLU A 81 2.575 -11.700 11.798 1.00 1.16 H new ATOM 0 HB2 GLU A 81 3.735 -12.309 9.707 1.00 1.10 H new ATOM 0 HB3 GLU A 81 1.999 -12.545 9.745 1.00 1.10 H new ATOM 0 HG2 GLU A 81 1.842 -10.282 8.485 1.00 1.95 H new ATOM 0 HG3 GLU A 81 3.564 -10.455 8.210 1.00 1.95 H new ATOM 1284 N ASN A 82 4.084 -8.909 11.023 1.00 1.19 N ATOM 1285 CA ASN A 82 5.252 -8.070 11.298 1.00 1.38 C ATOM 1286 C ASN A 82 5.011 -7.115 12.469 1.00 1.65 C ATOM 1287 O ASN A 82 5.973 -6.640 13.073 1.00 2.27 O ATOM 1288 CB ASN A 82 5.633 -7.250 10.054 1.00 1.50 C ATOM 1289 CG ASN A 82 6.452 -8.043 9.054 1.00 1.70 C ATOM 1290 OD1 ASN A 82 7.679 -8.010 9.090 1.00 2.40 O ATOM 1291 ND2 ASN A 82 5.791 -8.746 8.146 1.00 1.49 N ATOM 0 H ASN A 82 3.344 -8.413 10.526 1.00 1.19 H new ATOM 0 HA ASN A 82 6.067 -8.743 11.565 1.00 1.38 H new ATOM 0 HB2 ASN A 82 4.725 -6.891 9.569 1.00 1.50 H new ATOM 0 HB3 ASN A 82 6.198 -6.371 10.363 1.00 1.50 H new ATOM 0 HD21 ASN A 82 6.302 -9.284 7.446 1.00 1.49 H new ATOM 0 HD22 ASN A 82 4.771 -8.750 8.147 1.00 1.49 H new ATOM 1298 N LEU A 83 3.757 -6.752 12.738 1.00 1.34 N ATOM 1299 CA LEU A 83 3.367 -5.721 13.691 1.00 1.58 C ATOM 1300 C LEU A 83 2.876 -6.420 14.960 1.00 1.77 C ATOM 1301 O LEU A 83 3.468 -6.258 16.024 1.00 2.25 O ATOM 1302 CB LEU A 83 2.288 -4.779 13.104 1.00 1.43 C ATOM 1303 CG LEU A 83 2.577 -4.147 11.727 1.00 1.47 C ATOM 1304 CD1 LEU A 83 3.361 -4.909 10.656 1.00 3.16 C ATOM 1305 CD2 LEU A 83 1.607 -3.052 11.249 1.00 3.40 C ATOM 0 H LEU A 83 2.957 -7.187 12.279 1.00 1.34 H new ATOM 0 HA LEU A 83 4.223 -5.087 13.923 1.00 1.58 H new ATOM 0 HB2 LEU A 83 1.355 -5.338 13.030 1.00 1.43 H new ATOM 0 HB3 LEU A 83 2.120 -3.972 13.817 1.00 1.43 H new ATOM 0 HG LEU A 83 3.449 -3.587 12.063 1.00 1.47 H new ATOM 0 HD11 LEU A 83 3.455 -4.290 9.764 1.00 3.16 H new ATOM 0 HD12 LEU A 83 4.354 -5.151 11.035 1.00 3.16 H new ATOM 0 HD13 LEU A 83 2.834 -5.829 10.405 1.00 3.16 H new ATOM 0 HD21 LEU A 83 1.920 -2.691 10.270 1.00 3.40 H new ATOM 0 HD22 LEU A 83 0.600 -3.463 11.179 1.00 3.40 H new ATOM 0 HD23 LEU A 83 1.613 -2.225 11.960 1.00 3.40 H new ATOM 1317 N ASP A 84 1.821 -7.227 14.825 1.00 1.61 N ATOM 1318 CA ASP A 84 1.294 -8.124 15.844 1.00 1.98 C ATOM 1319 C ASP A 84 1.618 -9.516 15.329 1.00 2.74 C ATOM 1320 O ASP A 84 0.784 -10.149 14.684 1.00 3.29 O ATOM 1321 CB ASP A 84 -0.225 -7.942 16.045 1.00 2.23 C ATOM 1322 CG ASP A 84 -0.618 -6.600 16.620 1.00 3.93 C ATOM 1323 OD1 ASP A 84 0.130 -6.050 17.458 1.00 5.27 O ATOM 1324 OD2 ASP A 84 -1.658 -6.051 16.194 1.00 4.63 O ATOM 0 H ASP A 84 1.288 -7.271 13.957 1.00 1.61 H new ATOM 0 HA ASP A 84 1.734 -7.928 16.822 1.00 1.98 H new ATOM 0 HB2 ASP A 84 -0.725 -8.074 15.086 1.00 2.23 H new ATOM 0 HB3 ASP A 84 -0.589 -8.729 16.706 1.00 2.23 H new ATOM 1329 N ALA A 85 2.848 -9.952 15.553 1.00 3.97 N ATOM 1330 CA ALA A 85 3.395 -11.175 14.994 1.00 5.56 C ATOM 1331 C ALA A 85 2.882 -12.402 15.745 1.00 6.37 C ATOM 1332 O ALA A 85 1.724 -12.442 16.156 1.00 6.68 O ATOM 1333 CB ALA A 85 4.921 -11.093 15.023 1.00 6.81 C ATOM 1334 OXT ALA A 85 3.601 -13.385 15.890 1.00 7.25 O ATOM 0 H ALA A 85 3.510 -9.450 16.145 1.00 3.97 H new ATOM 0 HA ALA A 85 3.065 -11.282 13.961 1.00 5.56 H new ATOM 0 HB1 ALA A 85 5.343 -12.007 14.605 1.00 6.81 H new ATOM 0 HB2 ALA A 85 5.251 -10.238 14.432 1.00 6.81 H new ATOM 0 HB3 ALA A 85 5.260 -10.975 16.052 1.00 6.81 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -9.383 -4.803 -0.409 1.00 3.82 N HETATM 1342 CA1 GSH A 86 -8.945 -5.058 -1.748 1.00 1.83 C HETATM 1343 C1 GSH A 86 -8.846 -6.555 -1.614 1.00 2.00 C HETATM 1344 O11 GSH A 86 -8.095 -6.895 -0.704 1.00 2.56 O HETATM 1345 O12 GSH A 86 -9.914 -7.134 -1.739 1.00 3.26 O HETATM 1346 CB1 GSH A 86 -7.592 -4.392 -2.050 1.00 2.33 C HETATM 1347 CG1 GSH A 86 -6.962 -4.960 -3.330 1.00 2.37 C HETATM 1348 CD1 GSH A 86 -8.024 -5.249 -4.383 1.00 2.14 C HETATM 1349 OE1 GSH A 86 -8.253 -6.405 -4.712 1.00 2.57 O HETATM 1350 N2 GSH A 86 -8.737 -4.220 -4.832 1.00 1.80 N HETATM 1351 CA2 GSH A 86 -9.861 -4.388 -5.751 1.00 1.92 C HETATM 1352 C2 GSH A 86 -9.310 -4.513 -7.163 1.00 1.70 C HETATM 1353 O2 GSH A 86 -8.318 -3.850 -7.457 1.00 1.44 O HETATM 1354 CB2 GSH A 86 -10.774 -3.173 -5.671 1.00 1.98 C HETATM 1355 SG2 GSH A 86 -12.281 -3.352 -6.643 1.00 1.58 S HETATM 1356 N3 GSH A 86 -9.876 -5.346 -8.028 1.00 2.19 N HETATM 1357 CA3 GSH A 86 -9.335 -5.551 -9.359 1.00 2.47 C HETATM 1358 C3 GSH A 86 -10.042 -6.727 -10.010 1.00 4.00 C HETATM 1359 O31 GSH A 86 -10.445 -7.633 -9.285 1.00 5.39 O HETATM 1360 O32 GSH A 86 -10.478 -6.600 -11.147 1.00 4.16 O HETATM 0 HN12 GSH A 86 -9.566 -3.847 -0.106 1.00 3.82 H new HETATM 0 HN11 GSH A 86 -9.512 -5.578 0.242 1.00 3.82 H new HETATM 0 HG13 GSH A 86 -6.236 -4.251 -3.727 1.00 2.37 H new HETATM 0 HG12 GSH A 86 -6.419 -5.876 -3.096 1.00 2.37 H new HETATM 0 HB23 GSH A 86 -11.040 -2.995 -4.629 1.00 1.98 H new HETATM 0 HB22 GSH A 86 -10.229 -2.294 -6.016 1.00 1.98 H new HETATM 0 HB13 GSH A 86 -7.730 -3.316 -2.157 1.00 2.33 H new HETATM 0 HB12 GSH A 86 -6.914 -4.544 -1.210 1.00 2.33 H new HETATM 0 HA32 GSH A 86 -9.469 -4.652 -9.961 1.00 2.47 H new HETATM 0 HA31 GSH A 86 -8.263 -5.741 -9.304 1.00 2.47 H new HETATM 0 HN3 GSH A 86 -10.714 -5.856 -7.749 1.00 2.19 H new HETATM 0 HN2 GSH A 86 -8.490 -3.279 -4.524 1.00 1.80 H new HETATM 0 HA2 GSH A 86 -10.431 -5.279 -5.486 1.00 1.92 H new HETATM 0 HA1 GSH A 86 -9.571 -4.683 -2.558 1.00 1.83 H new