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 61 GLN : amide:sc= -0.466 K(o=-0.074,f=-1.4) USER MOD Set 1.2: A 68 HIS : no HE2:sc= 0.392 K(o=-0.074,f=-6.7!) USER MOD Single : A 1 MET CE :methyl 166:sc= -0.568 (180deg=-1.4) USER MOD Single : A 1 MET N :NH3+ -170:sc= 0.604 (180deg=0.408) USER MOD Single : A 2 GLN : amide:sc= 0.097 K(o=0.097,f=-4.9!) USER MOD Single : A 3 THR OG1 : rot 102:sc= 0.758 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 180:sc= -0.0955 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 1.29 (180deg=1.15) USER MOD Single : A 25 SER OG : rot 77:sc= 1.03 USER MOD Single : A 26 ASN : amide:sc= 1.03 K(o=1,f=-0.37) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.271 K(o=-0.27,f=-6.2!) USER MOD Single : A 35 TYR OH : rot 30:sc= -0.0111 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.964 USER MOD Single : A 45 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0022) USER MOD Single : A 49 GLN : amide:sc= -1.03 K(o=-1,f=-0.32) USER MOD Single : A 50 GLN : amide:sc= -0.0272 X(o=-0.027,f=-0.0058) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -163:sc= -0.0289 (180deg=-0.213) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 85:sc= 1.17 USER MOD Single : A 80 LYS NZ :NH3+ 162:sc= 0.721 (180deg=-0.679) USER MOD Single : A 82 ASN : amide:sc= 0.535 K(o=0.53,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.599 -0.420 8.202 1.00 3.49 N ATOM 2 CA MET A 1 8.164 -0.561 8.473 1.00 2.63 C ATOM 3 C MET A 1 7.354 0.693 8.125 1.00 2.38 C ATOM 4 O MET A 1 6.205 0.809 8.536 1.00 3.45 O ATOM 5 CB MET A 1 7.900 -1.104 9.895 1.00 1.98 C ATOM 6 CG MET A 1 8.811 -0.549 11.005 1.00 1.85 C ATOM 7 SD MET A 1 8.650 -1.425 12.582 1.00 3.03 S ATOM 8 CE MET A 1 7.048 -0.826 13.140 1.00 3.33 C ATOM 0 H1 MET A 1 10.063 -1.346 8.296 1.00 3.49 H new ATOM 0 H2 MET A 1 9.736 -0.060 7.236 1.00 3.49 H new ATOM 0 H3 MET A 1 10.017 0.247 8.882 1.00 3.49 H new ATOM 0 HA MET A 1 7.788 -1.320 7.787 1.00 2.63 H new ATOM 0 HB2 MET A 1 6.865 -0.888 10.159 1.00 1.98 H new ATOM 0 HB3 MET A 1 8.004 -2.189 9.874 1.00 1.98 H new ATOM 0 HG2 MET A 1 9.848 -0.603 10.673 1.00 1.85 H new ATOM 0 HG3 MET A 1 8.580 0.505 11.159 1.00 1.85 H new ATOM 0 HE1 MET A 1 6.693 -1.449 13.961 1.00 3.33 H new ATOM 0 HE2 MET A 1 7.144 0.205 13.481 1.00 3.33 H new ATOM 0 HE3 MET A 1 6.336 -0.871 12.316 1.00 3.33 H new ATOM 20 N GLN A 2 7.866 1.585 7.283 1.00 1.22 N ATOM 21 CA GLN A 2 7.117 2.753 6.830 1.00 1.09 C ATOM 22 C GLN A 2 6.245 2.265 5.674 1.00 0.90 C ATOM 23 O GLN A 2 6.761 1.685 4.720 1.00 0.90 O ATOM 24 CB GLN A 2 8.151 3.756 6.330 1.00 1.12 C ATOM 25 CG GLN A 2 7.493 4.987 5.718 1.00 1.30 C ATOM 26 CD GLN A 2 7.057 6.056 6.699 1.00 2.27 C ATOM 27 OE1 GLN A 2 7.099 5.867 7.915 1.00 3.94 O ATOM 28 NE2 GLN A 2 6.698 7.211 6.152 1.00 2.18 N ATOM 0 H GLN A 2 8.808 1.520 6.897 1.00 1.22 H new ATOM 0 HA GLN A 2 6.499 3.213 7.601 1.00 1.09 H new ATOM 0 HB2 GLN A 2 8.793 4.060 7.157 1.00 1.12 H new ATOM 0 HB3 GLN A 2 8.791 3.279 5.588 1.00 1.12 H new ATOM 0 HG2 GLN A 2 8.190 5.434 5.008 1.00 1.30 H new ATOM 0 HG3 GLN A 2 6.621 4.665 5.149 1.00 1.30 H new ATOM 0 HE21 GLN A 2 6.681 7.311 5.137 1.00 2.18 H new ATOM 0 HE22 GLN A 2 6.439 7.998 6.747 1.00 2.18 H new ATOM 37 N THR A 3 4.935 2.452 5.755 1.00 1.29 N ATOM 38 CA THR A 3 4.032 1.961 4.725 1.00 1.15 C ATOM 39 C THR A 3 3.966 2.977 3.576 1.00 1.03 C ATOM 40 O THR A 3 4.206 4.162 3.784 1.00 1.11 O ATOM 41 CB THR A 3 2.689 1.636 5.389 1.00 1.20 C ATOM 42 OG1 THR A 3 2.897 0.595 6.329 1.00 1.48 O ATOM 43 CG2 THR A 3 1.625 1.157 4.401 1.00 1.20 C ATOM 0 H THR A 3 4.475 2.940 6.523 1.00 1.29 H new ATOM 0 HA THR A 3 4.382 1.037 4.264 1.00 1.15 H new ATOM 0 HB THR A 3 2.329 2.557 5.848 1.00 1.20 H new ATOM 0 HG1 THR A 3 2.930 0.972 7.233 1.00 1.48 H new ATOM 0 HG21 THR A 3 0.700 0.945 4.937 1.00 1.20 H new ATOM 0 HG22 THR A 3 1.443 1.933 3.657 1.00 1.20 H new ATOM 0 HG23 THR A 3 1.972 0.251 3.903 1.00 1.20 H new ATOM 51 N VAL A 4 3.688 2.540 2.351 1.00 1.35 N ATOM 52 CA VAL A 4 3.643 3.384 1.168 1.00 1.16 C ATOM 53 C VAL A 4 2.432 2.933 0.353 1.00 1.05 C ATOM 54 O VAL A 4 2.261 1.729 0.192 1.00 1.13 O ATOM 55 CB VAL A 4 4.939 3.224 0.356 1.00 1.32 C ATOM 56 CG1 VAL A 4 5.006 4.288 -0.745 1.00 1.17 C ATOM 57 CG2 VAL A 4 6.194 3.342 1.229 1.00 1.64 C ATOM 0 H VAL A 4 3.483 1.561 2.152 1.00 1.35 H new ATOM 0 HA VAL A 4 3.556 4.437 1.434 1.00 1.16 H new ATOM 0 HB VAL A 4 4.917 2.224 -0.077 1.00 1.32 H new ATOM 0 HG11 VAL A 4 5.928 4.165 -1.314 1.00 1.17 H new ATOM 0 HG12 VAL A 4 4.151 4.176 -1.411 1.00 1.17 H new ATOM 0 HG13 VAL A 4 4.987 5.280 -0.294 1.00 1.17 H new ATOM 0 HG21 VAL A 4 7.082 3.222 0.608 1.00 1.64 H new ATOM 0 HG22 VAL A 4 6.215 4.322 1.706 1.00 1.64 H new ATOM 0 HG23 VAL A 4 6.179 2.566 1.995 1.00 1.64 H new ATOM 67 N ILE A 5 1.593 3.838 -0.157 1.00 0.91 N ATOM 68 CA ILE A 5 0.408 3.496 -0.939 1.00 0.78 C ATOM 69 C ILE A 5 0.690 3.964 -2.349 1.00 0.54 C ATOM 70 O ILE A 5 0.706 5.168 -2.594 1.00 0.64 O ATOM 71 CB ILE A 5 -0.864 4.193 -0.421 1.00 0.91 C ATOM 72 CG1 ILE A 5 -1.121 3.934 1.068 1.00 1.35 C ATOM 73 CG2 ILE A 5 -2.086 3.763 -1.255 1.00 0.99 C ATOM 74 CD1 ILE A 5 -2.098 4.970 1.603 1.00 2.19 C ATOM 0 H ILE A 5 1.722 4.842 -0.035 1.00 0.91 H new ATOM 0 HA ILE A 5 0.223 2.424 -0.874 1.00 0.78 H new ATOM 0 HB ILE A 5 -0.703 5.265 -0.532 1.00 0.91 H new ATOM 0 HG12 ILE A 5 -1.525 2.931 1.209 1.00 1.35 H new ATOM 0 HG13 ILE A 5 -0.184 3.982 1.623 1.00 1.35 H new ATOM 0 HG21 ILE A 5 -2.978 4.263 -0.878 1.00 0.99 H new ATOM 0 HG22 ILE A 5 -1.929 4.038 -2.298 1.00 0.99 H new ATOM 0 HG23 ILE A 5 -2.216 2.683 -1.180 1.00 0.99 H new ATOM 0 HD11 ILE A 5 -2.280 4.785 2.662 1.00 2.19 H new ATOM 0 HD12 ILE A 5 -1.677 5.967 1.476 1.00 2.19 H new ATOM 0 HD13 ILE A 5 -3.038 4.901 1.055 1.00 2.19 H new ATOM 86 N PHE A 6 0.895 3.042 -3.274 1.00 0.55 N ATOM 87 CA PHE A 6 1.189 3.417 -4.635 1.00 0.64 C ATOM 88 C PHE A 6 -0.131 3.568 -5.386 1.00 0.85 C ATOM 89 O PHE A 6 -0.617 2.615 -5.997 1.00 1.41 O ATOM 90 CB PHE A 6 2.128 2.382 -5.246 1.00 0.78 C ATOM 91 CG PHE A 6 3.598 2.726 -5.119 1.00 0.87 C ATOM 92 CD1 PHE A 6 4.305 2.406 -3.945 1.00 1.63 C ATOM 93 CD2 PHE A 6 4.257 3.392 -6.169 1.00 1.16 C ATOM 94 CE1 PHE A 6 5.668 2.735 -3.833 1.00 1.91 C ATOM 95 CE2 PHE A 6 5.606 3.757 -6.039 1.00 1.34 C ATOM 96 CZ PHE A 6 6.306 3.450 -4.862 1.00 1.48 C ATOM 0 H PHE A 6 0.862 2.037 -3.104 1.00 0.55 H new ATOM 0 HA PHE A 6 1.706 4.375 -4.693 1.00 0.64 H new ATOM 0 HB2 PHE A 6 1.949 1.419 -4.768 1.00 0.78 H new ATOM 0 HB3 PHE A 6 1.884 2.265 -6.302 1.00 0.78 H new ATOM 0 HD1 PHE A 6 3.801 1.908 -3.130 1.00 1.63 H new ATOM 0 HD2 PHE A 6 3.723 3.623 -7.079 1.00 1.16 H new ATOM 0 HE1 PHE A 6 6.225 2.438 -2.956 1.00 1.91 H new ATOM 0 HE2 PHE A 6 6.105 4.274 -6.845 1.00 1.34 H new ATOM 0 HZ PHE A 6 7.333 3.763 -4.747 1.00 1.48 H new ATOM 106 N GLY A 7 -0.700 4.775 -5.356 1.00 0.98 N ATOM 107 CA GLY A 7 -1.875 5.134 -6.131 1.00 1.44 C ATOM 108 C GLY A 7 -3.152 4.457 -5.643 1.00 1.16 C ATOM 109 O GLY A 7 -3.121 3.486 -4.886 1.00 2.61 O ATOM 0 H GLY A 7 -0.346 5.539 -4.780 1.00 0.98 H new ATOM 0 HA2 GLY A 7 -2.009 6.215 -6.095 1.00 1.44 H new ATOM 0 HA3 GLY A 7 -1.708 4.869 -7.175 1.00 1.44 H new ATOM 113 N ARG A 8 -4.298 4.934 -6.121 1.00 1.16 N ATOM 114 CA ARG A 8 -5.603 4.360 -5.855 1.00 1.66 C ATOM 115 C ARG A 8 -6.594 5.040 -6.793 1.00 1.54 C ATOM 116 O ARG A 8 -6.427 6.224 -7.080 1.00 2.74 O ATOM 117 CB ARG A 8 -6.019 4.671 -4.409 1.00 3.41 C ATOM 118 CG ARG A 8 -7.211 3.819 -3.977 1.00 4.79 C ATOM 119 CD ARG A 8 -7.921 4.432 -2.774 1.00 6.48 C ATOM 120 NE ARG A 8 -8.606 5.702 -3.092 1.00 7.02 N ATOM 121 CZ ARG A 8 -8.780 6.726 -2.238 1.00 8.23 C ATOM 122 NH1 ARG A 8 -7.953 6.924 -1.211 1.00 8.91 N ATOM 123 NH2 ARG A 8 -9.831 7.518 -2.398 1.00 9.12 N ATOM 0 H ARG A 8 -4.339 5.757 -6.723 1.00 1.16 H new ATOM 0 HA ARG A 8 -5.581 3.280 -6.002 1.00 1.66 H new ATOM 0 HB2 ARG A 8 -5.178 4.489 -3.740 1.00 3.41 H new ATOM 0 HB3 ARG A 8 -6.274 5.727 -4.321 1.00 3.41 H new ATOM 0 HG2 ARG A 8 -7.912 3.723 -4.806 1.00 4.79 H new ATOM 0 HG3 ARG A 8 -6.871 2.813 -3.729 1.00 4.79 H new ATOM 0 HD2 ARG A 8 -8.650 3.720 -2.388 1.00 6.48 H new ATOM 0 HD3 ARG A 8 -7.194 4.607 -1.981 1.00 6.48 H new ATOM 0 HE ARG A 8 -8.977 5.811 -4.036 1.00 7.02 H new ATOM 0 HH11 ARG A 8 -7.167 6.291 -1.060 1.00 8.91 H new ATOM 0 HH12 ARG A 8 -8.106 7.708 -0.577 1.00 8.91 H new ATOM 0 HH21 ARG A 8 -10.489 7.345 -3.158 1.00 9.12 H new ATOM 0 HH22 ARG A 8 -9.982 8.300 -1.761 1.00 9.12 H new ATOM 137 N SER A 9 -7.664 4.355 -7.188 1.00 2.03 N ATOM 138 CA SER A 9 -8.862 4.998 -7.694 1.00 2.74 C ATOM 139 C SER A 9 -10.043 4.080 -7.415 1.00 2.09 C ATOM 140 O SER A 9 -9.979 2.892 -7.730 1.00 2.87 O ATOM 141 CB SER A 9 -8.727 5.276 -9.197 1.00 4.43 C ATOM 142 OG SER A 9 -9.818 6.045 -9.671 1.00 5.19 O ATOM 0 H SER A 9 -7.720 3.337 -7.164 1.00 2.03 H new ATOM 0 HA SER A 9 -9.014 5.957 -7.198 1.00 2.74 H new ATOM 0 HB2 SER A 9 -7.794 5.805 -9.390 1.00 4.43 H new ATOM 0 HB3 SER A 9 -8.678 4.333 -9.742 1.00 4.43 H new ATOM 0 HG SER A 9 -9.709 6.211 -10.631 1.00 5.19 H new ATOM 148 N GLY A 10 -11.101 4.643 -6.836 1.00 1.86 N ATOM 149 CA GLY A 10 -12.383 3.991 -6.652 1.00 2.07 C ATOM 150 C GLY A 10 -12.345 2.837 -5.657 1.00 1.75 C ATOM 151 O GLY A 10 -11.287 2.466 -5.146 1.00 2.95 O ATOM 0 H GLY A 10 -11.083 5.596 -6.473 1.00 1.86 H new ATOM 0 HA2 GLY A 10 -13.110 4.728 -6.312 1.00 2.07 H new ATOM 0 HA3 GLY A 10 -12.733 3.618 -7.615 1.00 2.07 H new ATOM 155 N CYS A 11 -13.530 2.266 -5.433 1.00 1.63 N ATOM 156 CA CYS A 11 -13.771 0.986 -4.775 1.00 1.21 C ATOM 157 C CYS A 11 -13.415 0.989 -3.280 1.00 1.06 C ATOM 158 O CYS A 11 -12.237 1.055 -2.929 1.00 1.07 O ATOM 159 CB CYS A 11 -13.050 -0.139 -5.519 1.00 1.17 C ATOM 160 SG CYS A 11 -13.521 -1.788 -4.983 1.00 2.11 S ATOM 0 H CYS A 11 -14.398 2.715 -5.725 1.00 1.63 H new ATOM 0 HA CYS A 11 -14.846 0.808 -4.819 1.00 1.21 H new ATOM 0 HB2 CYS A 11 -13.252 -0.043 -6.586 1.00 1.17 H new ATOM 0 HB3 CYS A 11 -11.975 -0.018 -5.386 1.00 1.17 H new ATOM 165 N PRO A 12 -14.387 0.876 -2.359 1.00 1.08 N ATOM 166 CA PRO A 12 -14.111 0.929 -0.930 1.00 1.10 C ATOM 167 C PRO A 12 -13.119 -0.158 -0.539 1.00 0.99 C ATOM 168 O PRO A 12 -12.180 0.088 0.205 1.00 1.09 O ATOM 169 CB PRO A 12 -15.455 0.754 -0.226 1.00 1.35 C ATOM 170 CG PRO A 12 -16.330 0.057 -1.264 1.00 1.38 C ATOM 171 CD PRO A 12 -15.786 0.575 -2.593 1.00 1.28 C ATOM 0 HA PRO A 12 -13.654 1.875 -0.642 1.00 1.10 H new ATOM 0 HB2 PRO A 12 -15.356 0.155 0.679 1.00 1.35 H new ATOM 0 HB3 PRO A 12 -15.877 1.714 0.072 1.00 1.35 H new ATOM 0 HG2 PRO A 12 -16.250 -1.028 -1.193 1.00 1.38 H new ATOM 0 HG3 PRO A 12 -17.383 0.308 -1.136 1.00 1.38 H new ATOM 0 HD2 PRO A 12 -15.899 -0.172 -3.379 1.00 1.28 H new ATOM 0 HD3 PRO A 12 -16.328 1.463 -2.917 1.00 1.28 H new ATOM 179 N TYR A 13 -13.284 -1.351 -1.104 1.00 0.93 N ATOM 180 CA TYR A 13 -12.410 -2.492 -0.886 1.00 1.11 C ATOM 181 C TYR A 13 -10.937 -2.148 -1.175 1.00 1.08 C ATOM 182 O TYR A 13 -10.017 -2.750 -0.611 1.00 1.51 O ATOM 183 CB TYR A 13 -12.913 -3.621 -1.796 1.00 1.31 C ATOM 184 CG TYR A 13 -12.772 -5.026 -1.256 1.00 1.55 C ATOM 185 CD1 TYR A 13 -13.594 -5.427 -0.188 1.00 2.04 C ATOM 186 CD2 TYR A 13 -12.136 -6.006 -2.035 1.00 2.78 C ATOM 187 CE1 TYR A 13 -13.679 -6.781 0.174 1.00 2.56 C ATOM 188 CE2 TYR A 13 -12.258 -7.362 -1.701 1.00 3.26 C ATOM 189 CZ TYR A 13 -12.986 -7.748 -0.567 1.00 2.76 C ATOM 190 OH TYR A 13 -13.063 -9.057 -0.205 1.00 3.37 O ATOM 0 H TYR A 13 -14.052 -1.553 -1.744 1.00 0.93 H new ATOM 0 HA TYR A 13 -12.441 -2.798 0.160 1.00 1.11 H new ATOM 0 HB2 TYR A 13 -13.966 -3.442 -2.014 1.00 1.31 H new ATOM 0 HB3 TYR A 13 -12.377 -3.562 -2.743 1.00 1.31 H new ATOM 0 HD1 TYR A 13 -14.164 -4.689 0.357 1.00 2.04 H new ATOM 0 HD2 TYR A 13 -11.551 -5.714 -2.894 1.00 2.78 H new ATOM 0 HE1 TYR A 13 -14.278 -7.077 1.023 1.00 2.56 H new ATOM 0 HE2 TYR A 13 -11.789 -8.113 -2.320 1.00 3.26 H new ATOM 0 HH TYR A 13 -12.527 -9.599 -0.821 1.00 3.37 H new ATOM 200 N SER A 14 -10.697 -1.190 -2.072 1.00 0.79 N ATOM 201 CA SER A 14 -9.375 -0.665 -2.360 1.00 0.81 C ATOM 202 C SER A 14 -9.035 0.380 -1.281 1.00 0.73 C ATOM 203 O SER A 14 -8.075 0.187 -0.535 1.00 0.81 O ATOM 204 CB SER A 14 -9.351 -0.137 -3.806 1.00 0.93 C ATOM 205 OG SER A 14 -8.362 0.836 -4.057 1.00 1.13 O ATOM 0 H SER A 14 -11.435 -0.754 -2.625 1.00 0.79 H new ATOM 0 HA SER A 14 -8.596 -1.426 -2.314 1.00 0.81 H new ATOM 0 HB2 SER A 14 -9.197 -0.977 -4.483 1.00 0.93 H new ATOM 0 HB3 SER A 14 -10.327 0.287 -4.041 1.00 0.93 H new ATOM 0 HG SER A 14 -8.411 1.118 -4.994 1.00 1.13 H new ATOM 211 N VAL A 15 -9.828 1.453 -1.163 1.00 0.65 N ATOM 212 CA VAL A 15 -9.630 2.553 -0.204 1.00 0.65 C ATOM 213 C VAL A 15 -9.271 2.045 1.189 1.00 0.47 C ATOM 214 O VAL A 15 -8.387 2.607 1.833 1.00 0.48 O ATOM 215 CB VAL A 15 -10.903 3.420 -0.130 1.00 0.90 C ATOM 216 CG1 VAL A 15 -10.751 4.540 0.911 1.00 1.08 C ATOM 217 CG2 VAL A 15 -11.265 4.067 -1.473 1.00 1.19 C ATOM 0 H VAL A 15 -10.652 1.586 -1.750 1.00 0.65 H new ATOM 0 HA VAL A 15 -8.792 3.151 -0.562 1.00 0.65 H new ATOM 0 HB VAL A 15 -11.703 2.737 0.156 1.00 0.90 H new ATOM 0 HG11 VAL A 15 -11.664 5.135 0.941 1.00 1.08 H new ATOM 0 HG12 VAL A 15 -10.571 4.102 1.893 1.00 1.08 H new ATOM 0 HG13 VAL A 15 -9.911 5.178 0.639 1.00 1.08 H new ATOM 0 HG21 VAL A 15 -12.169 4.664 -1.357 1.00 1.19 H new ATOM 0 HG22 VAL A 15 -10.446 4.708 -1.801 1.00 1.19 H new ATOM 0 HG23 VAL A 15 -11.437 3.289 -2.217 1.00 1.19 H new ATOM 227 N ARG A 16 -9.938 0.980 1.620 1.00 0.46 N ATOM 228 CA ARG A 16 -9.742 0.300 2.885 1.00 0.51 C ATOM 229 C ARG A 16 -8.255 0.166 3.245 1.00 0.42 C ATOM 230 O ARG A 16 -7.888 0.228 4.410 1.00 0.44 O ATOM 231 CB ARG A 16 -10.407 -1.074 2.786 1.00 0.76 C ATOM 232 CG ARG A 16 -10.818 -1.588 4.162 1.00 1.34 C ATOM 233 CD ARG A 16 -10.956 -3.103 4.088 1.00 2.43 C ATOM 234 NE ARG A 16 -11.952 -3.576 3.118 1.00 3.45 N ATOM 235 CZ ARG A 16 -11.707 -4.697 2.425 1.00 5.07 C ATOM 236 NH1 ARG A 16 -10.697 -4.733 1.549 1.00 6.08 N ATOM 237 NH2 ARG A 16 -12.474 -5.749 2.682 1.00 6.05 N ATOM 0 H ARG A 16 -10.672 0.547 1.059 1.00 0.46 H new ATOM 0 HA ARG A 16 -10.195 0.887 3.684 1.00 0.51 H new ATOM 0 HB2 ARG A 16 -11.284 -1.011 2.142 1.00 0.76 H new ATOM 0 HB3 ARG A 16 -9.720 -1.781 2.321 1.00 0.76 H new ATOM 0 HG2 ARG A 16 -10.073 -1.311 4.908 1.00 1.34 H new ATOM 0 HG3 ARG A 16 -11.761 -1.136 4.470 1.00 1.34 H new ATOM 0 HD2 ARG A 16 -9.987 -3.532 3.833 1.00 2.43 H new ATOM 0 HD3 ARG A 16 -11.221 -3.480 5.076 1.00 2.43 H new ATOM 0 HE ARG A 16 -12.819 -3.058 2.973 1.00 3.45 H new ATOM 0 HH11 ARG A 16 -10.114 -3.908 1.409 1.00 6.08 H new ATOM 0 HH12 ARG A 16 -10.510 -5.586 1.021 1.00 6.08 H new ATOM 0 HH21 ARG A 16 -13.213 -5.683 3.382 1.00 6.05 H new ATOM 0 HH22 ARG A 16 -12.325 -6.624 2.179 1.00 6.05 H new ATOM 251 N ALA A 17 -7.379 -0.034 2.259 1.00 0.39 N ATOM 252 CA ALA A 17 -5.951 -0.153 2.511 1.00 0.38 C ATOM 253 C ALA A 17 -5.338 1.183 2.941 1.00 0.38 C ATOM 254 O ALA A 17 -4.519 1.221 3.857 1.00 0.42 O ATOM 255 CB ALA A 17 -5.246 -0.699 1.271 1.00 0.42 C ATOM 0 H ALA A 17 -7.640 -0.117 1.276 1.00 0.39 H new ATOM 0 HA ALA A 17 -5.811 -0.852 3.336 1.00 0.38 H new ATOM 0 HB1 ALA A 17 -4.177 -0.785 1.468 1.00 0.42 H new ATOM 0 HB2 ALA A 17 -5.650 -1.681 1.026 1.00 0.42 H new ATOM 0 HB3 ALA A 17 -5.407 -0.021 0.433 1.00 0.42 H new ATOM 261 N LYS A 18 -5.696 2.277 2.259 1.00 0.39 N ATOM 262 CA LYS A 18 -5.180 3.593 2.616 1.00 0.45 C ATOM 263 C LYS A 18 -5.629 3.857 4.045 1.00 0.45 C ATOM 264 O LYS A 18 -4.843 4.204 4.916 1.00 0.53 O ATOM 265 CB LYS A 18 -5.735 4.712 1.711 1.00 0.57 C ATOM 266 CG LYS A 18 -5.404 6.075 2.364 1.00 0.88 C ATOM 267 CD LYS A 18 -5.682 7.251 1.438 1.00 1.16 C ATOM 268 CE LYS A 18 -5.294 8.582 2.116 1.00 1.55 C ATOM 269 NZ LYS A 18 -5.742 9.764 1.349 1.00 2.02 N ATOM 0 H LYS A 18 -6.336 2.273 1.464 1.00 0.39 H new ATOM 0 HA LYS A 18 -4.096 3.597 2.500 1.00 0.45 H new ATOM 0 HB2 LYS A 18 -5.293 4.650 0.717 1.00 0.57 H new ATOM 0 HB3 LYS A 18 -6.812 4.602 1.588 1.00 0.57 H new ATOM 0 HG2 LYS A 18 -5.990 6.189 3.276 1.00 0.88 H new ATOM 0 HG3 LYS A 18 -4.354 6.088 2.657 1.00 0.88 H new ATOM 0 HD2 LYS A 18 -5.120 7.132 0.512 1.00 1.16 H new ATOM 0 HD3 LYS A 18 -6.738 7.268 1.170 1.00 1.16 H new ATOM 0 HE2 LYS A 18 -5.728 8.616 3.115 1.00 1.55 H new ATOM 0 HE3 LYS A 18 -4.211 8.621 2.237 1.00 1.55 H new ATOM 0 HZ1 LYS A 18 -5.456 10.630 1.848 1.00 2.02 H new ATOM 0 HZ2 LYS A 18 -5.308 9.749 0.404 1.00 2.02 H new ATOM 0 HZ3 LYS A 18 -6.778 9.745 1.255 1.00 2.02 H new ATOM 283 N ASP A 19 -6.938 3.740 4.212 1.00 0.43 N ATOM 284 CA ASP A 19 -7.668 3.886 5.452 1.00 0.51 C ATOM 285 C ASP A 19 -6.980 3.126 6.577 1.00 0.50 C ATOM 286 O ASP A 19 -6.769 3.658 7.665 1.00 0.63 O ATOM 287 CB ASP A 19 -9.061 3.342 5.143 1.00 0.66 C ATOM 288 CG ASP A 19 -9.840 2.890 6.344 1.00 1.19 C ATOM 289 OD1 ASP A 19 -10.169 3.747 7.189 1.00 1.59 O ATOM 290 OD2 ASP A 19 -10.161 1.686 6.393 1.00 2.73 O ATOM 0 H ASP A 19 -7.555 3.526 3.429 1.00 0.43 H new ATOM 0 HA ASP A 19 -7.716 4.919 5.798 1.00 0.51 H new ATOM 0 HB2 ASP A 19 -9.631 4.114 4.627 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -8.964 2.503 4.454 1.00 0.66 H new ATOM 295 N LEU A 20 -6.617 1.881 6.299 1.00 0.45 N ATOM 296 CA LEU A 20 -5.892 1.043 7.241 1.00 0.45 C ATOM 297 C LEU A 20 -4.570 1.752 7.577 1.00 0.42 C ATOM 298 O LEU A 20 -4.353 2.096 8.736 1.00 0.50 O ATOM 299 CB LEU A 20 -5.698 -0.370 6.661 1.00 0.48 C ATOM 300 CG LEU A 20 -5.090 -1.416 7.616 1.00 0.58 C ATOM 301 CD1 LEU A 20 -4.811 -2.746 6.909 1.00 2.52 C ATOM 302 CD2 LEU A 20 -3.865 -1.002 8.406 1.00 2.35 C ATOM 0 H LEU A 20 -6.819 1.423 5.410 1.00 0.45 H new ATOM 0 HA LEU A 20 -6.452 0.906 8.166 1.00 0.45 H new ATOM 0 HB2 LEU A 20 -6.666 -0.737 6.321 1.00 0.48 H new ATOM 0 HB3 LEU A 20 -5.058 -0.295 5.781 1.00 0.48 H new ATOM 0 HG LEU A 20 -5.880 -1.527 8.358 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -4.383 -3.453 7.620 1.00 2.52 H new ATOM 0 HD12 LEU A 20 -5.742 -3.149 6.512 1.00 2.52 H new ATOM 0 HD13 LEU A 20 -4.108 -2.583 6.092 1.00 2.52 H new ATOM 0 HD21 LEU A 20 -3.542 -1.830 9.036 1.00 2.35 H new ATOM 0 HD22 LEU A 20 -3.062 -0.734 7.719 1.00 2.35 H new ATOM 0 HD23 LEU A 20 -4.109 -0.143 9.032 1.00 2.35 H new ATOM 314 N ALA A 21 -3.678 1.980 6.602 1.00 0.39 N ATOM 315 CA ALA A 21 -2.372 2.584 6.893 1.00 0.40 C ATOM 316 C ALA A 21 -2.499 3.916 7.628 1.00 0.40 C ATOM 317 O ALA A 21 -1.699 4.185 8.519 1.00 0.44 O ATOM 318 CB ALA A 21 -1.598 2.792 5.586 1.00 0.50 C ATOM 0 H ALA A 21 -3.834 1.759 5.619 1.00 0.39 H new ATOM 0 HA ALA A 21 -1.834 1.898 7.547 1.00 0.40 H new ATOM 0 HB1 ALA A 21 -0.629 3.240 5.804 1.00 0.50 H new ATOM 0 HB2 ALA A 21 -1.450 1.831 5.094 1.00 0.50 H new ATOM 0 HB3 ALA A 21 -2.164 3.453 4.929 1.00 0.50 H new ATOM 324 N GLU A 22 -3.461 4.761 7.258 1.00 0.42 N ATOM 325 CA GLU A 22 -3.557 6.084 7.842 1.00 0.51 C ATOM 326 C GLU A 22 -3.964 5.897 9.307 1.00 0.49 C ATOM 327 O GLU A 22 -3.297 6.398 10.207 1.00 0.53 O ATOM 328 CB GLU A 22 -4.547 6.931 7.030 1.00 0.69 C ATOM 329 CG GLU A 22 -4.757 8.324 7.643 1.00 0.89 C ATOM 330 CD GLU A 22 -6.216 8.638 7.842 1.00 1.26 C ATOM 331 OE1 GLU A 22 -6.945 8.718 6.827 1.00 1.95 O ATOM 332 OE2 GLU A 22 -6.635 8.812 9.003 1.00 2.65 O ATOM 0 H GLU A 22 -4.176 4.549 6.562 1.00 0.42 H new ATOM 0 HA GLU A 22 -2.611 6.625 7.815 1.00 0.51 H new ATOM 0 HB2 GLU A 22 -4.180 7.037 6.009 1.00 0.69 H new ATOM 0 HB3 GLU A 22 -5.504 6.413 6.973 1.00 0.69 H new ATOM 0 HG2 GLU A 22 -4.240 8.380 8.601 1.00 0.89 H new ATOM 0 HG3 GLU A 22 -4.309 9.077 6.994 1.00 0.89 H new ATOM 339 N LYS A 23 -5.032 5.132 9.541 1.00 0.55 N ATOM 340 CA LYS A 23 -5.512 4.815 10.877 1.00 0.67 C ATOM 341 C LYS A 23 -4.366 4.259 11.724 1.00 0.63 C ATOM 342 O LYS A 23 -4.118 4.750 12.822 1.00 0.73 O ATOM 343 CB LYS A 23 -6.712 3.872 10.743 1.00 0.94 C ATOM 344 CG LYS A 23 -7.564 3.644 11.997 1.00 1.51 C ATOM 345 CD LYS A 23 -6.938 2.675 13.006 1.00 2.79 C ATOM 346 CE LYS A 23 -8.046 2.018 13.847 1.00 3.46 C ATOM 347 NZ LYS A 23 -7.513 1.250 14.989 1.00 4.57 N ATOM 0 H LYS A 23 -5.590 4.713 8.797 1.00 0.55 H new ATOM 0 HA LYS A 23 -5.858 5.704 11.405 1.00 0.67 H new ATOM 0 HB2 LYS A 23 -7.362 4.260 9.959 1.00 0.94 H new ATOM 0 HB3 LYS A 23 -6.345 2.904 10.403 1.00 0.94 H new ATOM 0 HG2 LYS A 23 -7.735 4.602 12.487 1.00 1.51 H new ATOM 0 HG3 LYS A 23 -8.539 3.261 11.697 1.00 1.51 H new ATOM 0 HD2 LYS A 23 -6.363 1.911 12.483 1.00 2.79 H new ATOM 0 HD3 LYS A 23 -6.243 3.208 13.655 1.00 2.79 H new ATOM 0 HE2 LYS A 23 -8.722 2.789 14.217 1.00 3.46 H new ATOM 0 HE3 LYS A 23 -8.635 1.356 13.212 1.00 3.46 H new ATOM 0 HZ1 LYS A 23 -8.293 0.986 15.624 1.00 4.57 H new ATOM 0 HZ2 LYS A 23 -7.044 0.390 14.640 1.00 4.57 H new ATOM 0 HZ3 LYS A 23 -6.826 1.832 15.509 1.00 4.57 H new ATOM 361 N LEU A 24 -3.626 3.275 11.211 1.00 0.54 N ATOM 362 CA LEU A 24 -2.467 2.753 11.914 1.00 0.57 C ATOM 363 C LEU A 24 -1.434 3.843 12.185 1.00 0.58 C ATOM 364 O LEU A 24 -0.909 3.902 13.287 1.00 0.74 O ATOM 365 CB LEU A 24 -1.811 1.607 11.143 1.00 0.57 C ATOM 366 CG LEU A 24 -2.369 0.214 11.460 1.00 0.69 C ATOM 367 CD1 LEU A 24 -1.642 -0.803 10.575 1.00 0.86 C ATOM 368 CD2 LEU A 24 -2.140 -0.266 12.901 1.00 0.85 C ATOM 0 H LEU A 24 -3.813 2.828 10.313 1.00 0.54 H new ATOM 0 HA LEU A 24 -2.830 2.371 12.868 1.00 0.57 H new ATOM 0 HB2 LEU A 24 -1.925 1.794 10.075 1.00 0.57 H new ATOM 0 HB3 LEU A 24 -0.742 1.611 11.355 1.00 0.57 H new ATOM 0 HG LEU A 24 -3.444 0.288 11.293 1.00 0.69 H new ATOM 0 HD11 LEU A 24 -2.022 -1.803 10.782 1.00 0.86 H new ATOM 0 HD12 LEU A 24 -1.813 -0.560 9.526 1.00 0.86 H new ATOM 0 HD13 LEU A 24 -0.573 -0.770 10.786 1.00 0.86 H new ATOM 0 HD21 LEU A 24 -2.570 -1.260 13.026 1.00 0.85 H new ATOM 0 HD22 LEU A 24 -1.070 -0.305 13.106 1.00 0.85 H new ATOM 0 HD23 LEU A 24 -2.617 0.426 13.595 1.00 0.85 H new ATOM 380 N SER A 25 -1.119 4.694 11.214 1.00 0.54 N ATOM 381 CA SER A 25 -0.154 5.768 11.418 1.00 0.62 C ATOM 382 C SER A 25 -0.664 6.799 12.428 1.00 0.83 C ATOM 383 O SER A 25 0.128 7.511 13.037 1.00 1.05 O ATOM 384 CB SER A 25 0.176 6.427 10.081 1.00 0.71 C ATOM 385 OG SER A 25 0.698 5.445 9.204 1.00 1.78 O ATOM 0 H SER A 25 -1.519 4.660 10.276 1.00 0.54 H new ATOM 0 HA SER A 25 0.757 5.337 11.834 1.00 0.62 H new ATOM 0 HB2 SER A 25 -0.718 6.879 9.652 1.00 0.71 H new ATOM 0 HB3 SER A 25 0.901 7.229 10.224 1.00 0.71 H new ATOM 0 HG SER A 25 -0.034 4.892 8.860 1.00 1.78 H new ATOM 391 N ASN A 26 -1.981 6.907 12.600 1.00 0.94 N ATOM 392 CA ASN A 26 -2.554 7.739 13.644 1.00 1.19 C ATOM 393 C ASN A 26 -2.369 7.044 14.991 1.00 1.19 C ATOM 394 O ASN A 26 -2.021 7.685 15.982 1.00 1.46 O ATOM 395 CB ASN A 26 -4.036 8.034 13.388 1.00 1.31 C ATOM 396 CG ASN A 26 -4.297 8.682 12.035 1.00 1.54 C ATOM 397 OD1 ASN A 26 -3.461 9.402 11.492 1.00 2.08 O ATOM 398 ND2 ASN A 26 -5.481 8.462 11.483 1.00 1.96 N ATOM 0 H ASN A 26 -2.670 6.424 12.024 1.00 0.94 H new ATOM 0 HA ASN A 26 -2.036 8.698 13.648 1.00 1.19 H new ATOM 0 HB2 ASN A 26 -4.601 7.104 13.452 1.00 1.31 H new ATOM 0 HB3 ASN A 26 -4.410 8.689 14.175 1.00 1.31 H new ATOM 0 HD21 ASN A 26 -5.715 8.894 10.589 1.00 1.96 H new ATOM 0 HD22 ASN A 26 -6.159 7.861 11.952 1.00 1.96 H new ATOM 405 N GLU A 27 -2.632 5.739 15.044 1.00 1.08 N ATOM 406 CA GLU A 27 -2.714 4.951 16.246 1.00 1.26 C ATOM 407 C GLU A 27 -1.320 4.709 16.821 1.00 1.33 C ATOM 408 O GLU A 27 -1.089 4.919 18.010 1.00 1.82 O ATOM 409 CB GLU A 27 -3.349 3.627 15.812 1.00 1.30 C ATOM 410 CG GLU A 27 -3.587 2.702 16.995 1.00 1.90 C ATOM 411 CD GLU A 27 -4.989 2.890 17.504 1.00 2.62 C ATOM 412 OE1 GLU A 27 -5.904 2.427 16.792 1.00 2.51 O ATOM 413 OE2 GLU A 27 -5.140 3.525 18.569 1.00 4.22 O ATOM 0 H GLU A 27 -2.800 5.188 14.202 1.00 1.08 H new ATOM 0 HA GLU A 27 -3.295 5.449 17.022 1.00 1.26 H new ATOM 0 HB2 GLU A 27 -4.295 3.825 15.309 1.00 1.30 H new ATOM 0 HB3 GLU A 27 -2.701 3.133 15.088 1.00 1.30 H new ATOM 0 HG2 GLU A 27 -3.433 1.665 16.696 1.00 1.90 H new ATOM 0 HG3 GLU A 27 -2.869 2.915 17.787 1.00 1.90 H new ATOM 420 N ARG A 28 -0.426 4.186 15.993 1.00 1.04 N ATOM 421 CA ARG A 28 0.975 4.032 16.304 1.00 1.14 C ATOM 422 C ARG A 28 1.656 5.356 15.994 1.00 1.25 C ATOM 423 O ARG A 28 1.096 6.243 15.353 1.00 1.45 O ATOM 424 CB ARG A 28 1.611 2.889 15.490 1.00 1.05 C ATOM 425 CG ARG A 28 1.261 1.500 16.019 1.00 1.57 C ATOM 426 CD ARG A 28 -0.038 0.995 15.390 1.00 2.34 C ATOM 427 NE ARG A 28 -0.388 -0.344 15.884 1.00 3.09 N ATOM 428 CZ ARG A 28 -0.983 -0.561 17.069 1.00 4.42 C ATOM 429 NH1 ARG A 28 -1.187 0.485 17.872 1.00 5.24 N ATOM 430 NH2 ARG A 28 -1.378 -1.773 17.451 1.00 5.49 N ATOM 0 H ARG A 28 -0.670 3.850 15.061 1.00 1.04 H new ATOM 0 HA ARG A 28 1.097 3.771 17.355 1.00 1.14 H new ATOM 0 HB2 ARG A 28 1.286 2.967 14.453 1.00 1.05 H new ATOM 0 HB3 ARG A 28 2.694 3.009 15.494 1.00 1.05 H new ATOM 0 HG2 ARG A 28 2.072 0.806 15.798 1.00 1.57 H new ATOM 0 HG3 ARG A 28 1.157 1.534 17.103 1.00 1.57 H new ATOM 0 HD2 ARG A 28 -0.847 1.690 15.614 1.00 2.34 H new ATOM 0 HD3 ARG A 28 0.068 0.968 14.305 1.00 2.34 H new ATOM 0 HE ARG A 28 -0.168 -1.149 15.298 1.00 3.09 H new ATOM 0 HH11 ARG A 28 -0.894 1.417 17.580 1.00 5.24 H new ATOM 0 HH12 ARG A 28 -1.636 0.352 18.778 1.00 5.24 H new ATOM 0 HH21 ARG A 28 -1.232 -2.574 16.837 1.00 5.49 H new ATOM 0 HH22 ARG A 28 -1.827 -1.901 18.358 1.00 5.49 H new ATOM 444 N ASP A 29 2.885 5.458 16.471 1.00 1.37 N ATOM 445 CA ASP A 29 3.732 6.632 16.418 1.00 1.62 C ATOM 446 C ASP A 29 5.160 6.203 16.090 1.00 1.01 C ATOM 447 O ASP A 29 6.070 7.026 16.116 1.00 1.55 O ATOM 448 CB ASP A 29 3.641 7.410 17.743 1.00 2.41 C ATOM 449 CG ASP A 29 3.927 6.579 18.975 1.00 3.23 C ATOM 450 OD1 ASP A 29 3.219 5.572 19.192 1.00 4.22 O ATOM 451 OD2 ASP A 29 4.756 7.005 19.803 1.00 3.96 O ATOM 0 H ASP A 29 3.344 4.673 16.934 1.00 1.37 H new ATOM 0 HA ASP A 29 3.396 7.307 15.631 1.00 1.62 H new ATOM 0 HB2 ASP A 29 4.343 8.243 17.710 1.00 2.41 H new ATOM 0 HB3 ASP A 29 2.642 7.838 17.832 1.00 2.41 H new ATOM 456 N ASP A 30 5.372 4.926 15.754 1.00 0.87 N ATOM 457 CA ASP A 30 6.673 4.437 15.333 1.00 1.36 C ATOM 458 C ASP A 30 6.804 4.666 13.832 1.00 1.17 C ATOM 459 O ASP A 30 7.553 5.533 13.375 1.00 1.32 O ATOM 460 CB ASP A 30 6.838 2.955 15.707 1.00 2.19 C ATOM 461 CG ASP A 30 8.309 2.623 15.735 1.00 2.56 C ATOM 462 OD1 ASP A 30 8.912 2.436 14.657 1.00 3.12 O ATOM 463 OD2 ASP A 30 8.876 2.651 16.844 1.00 3.53 O ATOM 0 H ASP A 30 4.644 4.211 15.769 1.00 0.87 H new ATOM 0 HA ASP A 30 7.469 4.978 15.845 1.00 1.36 H new ATOM 0 HB2 ASP A 30 6.388 2.759 16.680 1.00 2.19 H new ATOM 0 HB3 ASP A 30 6.322 2.323 14.984 1.00 2.19 H new ATOM 468 N PHE A 31 6.042 3.889 13.066 1.00 1.01 N ATOM 469 CA PHE A 31 5.909 3.956 11.631 1.00 0.84 C ATOM 470 C PHE A 31 4.874 5.015 11.297 1.00 0.94 C ATOM 471 O PHE A 31 3.969 5.292 12.086 1.00 1.21 O ATOM 472 CB PHE A 31 5.509 2.556 11.154 1.00 0.80 C ATOM 473 CG PHE A 31 4.040 2.273 10.862 1.00 0.82 C ATOM 474 CD1 PHE A 31 3.205 1.764 11.873 1.00 2.11 C ATOM 475 CD2 PHE A 31 3.588 2.295 9.532 1.00 1.57 C ATOM 476 CE1 PHE A 31 1.947 1.236 11.538 1.00 2.50 C ATOM 477 CE2 PHE A 31 2.298 1.851 9.215 1.00 1.77 C ATOM 478 CZ PHE A 31 1.515 1.242 10.201 1.00 1.79 C ATOM 0 H PHE A 31 5.466 3.149 13.468 1.00 1.01 H new ATOM 0 HA PHE A 31 6.833 4.241 11.128 1.00 0.84 H new ATOM 0 HB2 PHE A 31 6.073 2.343 10.246 1.00 0.80 H new ATOM 0 HB3 PHE A 31 5.839 1.843 11.909 1.00 0.80 H new ATOM 0 HD1 PHE A 31 3.530 1.779 12.903 1.00 2.11 H new ATOM 0 HD2 PHE A 31 4.239 2.656 8.750 1.00 1.57 H new ATOM 0 HE1 PHE A 31 1.312 0.825 12.309 1.00 2.50 H new ATOM 0 HE2 PHE A 31 1.910 1.978 8.215 1.00 1.77 H new ATOM 0 HZ PHE A 31 0.578 0.776 9.935 1.00 1.79 H new ATOM 488 N GLN A 32 5.060 5.628 10.140 1.00 0.93 N ATOM 489 CA GLN A 32 4.099 6.477 9.478 1.00 1.12 C ATOM 490 C GLN A 32 3.821 5.780 8.153 1.00 0.99 C ATOM 491 O GLN A 32 4.419 4.738 7.856 1.00 1.06 O ATOM 492 CB GLN A 32 4.766 7.832 9.243 1.00 1.29 C ATOM 493 CG GLN A 32 4.993 8.599 10.551 1.00 1.53 C ATOM 494 CD GLN A 32 6.195 9.521 10.413 1.00 1.88 C ATOM 495 OE1 GLN A 32 6.176 10.486 9.654 1.00 2.97 O ATOM 496 NE2 GLN A 32 7.275 9.244 11.126 1.00 2.85 N ATOM 0 H GLN A 32 5.930 5.539 9.616 1.00 0.93 H new ATOM 0 HA GLN A 32 3.180 6.636 10.043 1.00 1.12 H new ATOM 0 HB2 GLN A 32 5.722 7.683 8.741 1.00 1.29 H new ATOM 0 HB3 GLN A 32 4.145 8.430 8.576 1.00 1.29 H new ATOM 0 HG2 GLN A 32 4.105 9.180 10.800 1.00 1.53 H new ATOM 0 HG3 GLN A 32 5.155 7.898 11.370 1.00 1.53 H new ATOM 0 HE21 GLN A 32 7.280 8.440 11.753 1.00 2.85 H new ATOM 0 HE22 GLN A 32 8.103 9.835 11.048 1.00 2.85 H new ATOM 505 N TYR A 33 2.983 6.369 7.310 1.00 0.88 N ATOM 506 CA TYR A 33 2.854 5.887 5.953 1.00 0.80 C ATOM 507 C TYR A 33 2.997 7.051 4.978 1.00 0.78 C ATOM 508 O TYR A 33 2.904 8.216 5.369 1.00 0.80 O ATOM 509 CB TYR A 33 1.531 5.126 5.793 1.00 0.90 C ATOM 510 CG TYR A 33 0.351 5.985 5.403 1.00 0.84 C ATOM 511 CD1 TYR A 33 -0.204 6.906 6.307 1.00 1.67 C ATOM 512 CD2 TYR A 33 0.019 6.062 4.045 1.00 1.99 C ATOM 513 CE1 TYR A 33 -1.096 7.894 5.852 1.00 1.64 C ATOM 514 CE2 TYR A 33 -0.768 7.122 3.583 1.00 2.01 C ATOM 515 CZ TYR A 33 -1.386 7.986 4.483 1.00 0.87 C ATOM 516 OH TYR A 33 -2.036 9.075 3.980 1.00 1.37 O ATOM 0 H TYR A 33 2.394 7.168 7.542 1.00 0.88 H new ATOM 0 HA TYR A 33 3.652 5.181 5.724 1.00 0.80 H new ATOM 0 HB2 TYR A 33 1.663 4.350 5.039 1.00 0.90 H new ATOM 0 HB3 TYR A 33 1.302 4.622 6.732 1.00 0.90 H new ATOM 0 HD1 TYR A 33 0.055 6.855 7.354 1.00 1.67 H new ATOM 0 HD2 TYR A 33 0.369 5.306 3.357 1.00 1.99 H new ATOM 0 HE1 TYR A 33 -1.554 8.577 6.552 1.00 1.64 H new ATOM 0 HE2 TYR A 33 -0.897 7.271 2.521 1.00 2.01 H new ATOM 0 HH TYR A 33 -2.152 8.969 3.013 1.00 1.37 H new ATOM 526 N GLN A 34 3.183 6.738 3.702 1.00 0.92 N ATOM 527 CA GLN A 34 3.185 7.690 2.613 1.00 0.93 C ATOM 528 C GLN A 34 2.118 7.273 1.612 1.00 0.87 C ATOM 529 O GLN A 34 1.926 6.085 1.376 1.00 1.05 O ATOM 530 CB GLN A 34 4.582 7.703 1.983 1.00 1.28 C ATOM 531 CG GLN A 34 4.721 8.637 0.780 1.00 1.55 C ATOM 532 CD GLN A 34 4.431 10.072 1.169 1.00 1.92 C ATOM 533 OE1 GLN A 34 3.278 10.445 1.366 1.00 3.45 O ATOM 534 NE2 GLN A 34 5.462 10.880 1.319 1.00 2.44 N ATOM 0 H GLN A 34 3.342 5.779 3.392 1.00 0.92 H new ATOM 0 HA GLN A 34 2.957 8.698 2.958 1.00 0.93 H new ATOM 0 HB2 GLN A 34 5.307 7.997 2.742 1.00 1.28 H new ATOM 0 HB3 GLN A 34 4.837 6.690 1.673 1.00 1.28 H new ATOM 0 HG2 GLN A 34 5.730 8.564 0.373 1.00 1.55 H new ATOM 0 HG3 GLN A 34 4.036 8.325 -0.008 1.00 1.55 H new ATOM 0 HE21 GLN A 34 6.407 10.538 1.147 1.00 2.44 H new ATOM 0 HE22 GLN A 34 5.314 11.847 1.607 1.00 2.44 H new ATOM 543 N TYR A 35 1.452 8.232 0.982 1.00 0.77 N ATOM 544 CA TYR A 35 0.750 7.981 -0.262 1.00 0.60 C ATOM 545 C TYR A 35 1.617 8.546 -1.369 1.00 0.76 C ATOM 546 O TYR A 35 2.105 9.669 -1.268 1.00 0.94 O ATOM 547 CB TYR A 35 -0.663 8.565 -0.292 1.00 0.62 C ATOM 548 CG TYR A 35 -1.528 8.000 -1.409 1.00 0.75 C ATOM 549 CD1 TYR A 35 -1.265 8.369 -2.741 1.00 2.23 C ATOM 550 CD2 TYR A 35 -2.713 7.301 -1.112 1.00 1.53 C ATOM 551 CE1 TYR A 35 -2.128 7.964 -3.768 1.00 2.48 C ATOM 552 CE2 TYR A 35 -3.646 7.023 -2.127 1.00 1.45 C ATOM 553 CZ TYR A 35 -3.355 7.373 -3.455 1.00 1.22 C ATOM 554 OH TYR A 35 -4.328 7.350 -4.406 1.00 1.63 O ATOM 0 H TYR A 35 1.385 9.193 1.317 1.00 0.77 H new ATOM 0 HA TYR A 35 0.597 6.909 -0.386 1.00 0.60 H new ATOM 0 HB2 TYR A 35 -1.148 8.373 0.665 1.00 0.62 H new ATOM 0 HB3 TYR A 35 -0.598 9.647 -0.405 1.00 0.62 H new ATOM 0 HD1 TYR A 35 -0.395 8.966 -2.973 1.00 2.23 H new ATOM 0 HD2 TYR A 35 -2.907 6.977 -0.100 1.00 1.53 H new ATOM 0 HE1 TYR A 35 -1.845 8.108 -4.800 1.00 2.48 H new ATOM 0 HE2 TYR A 35 -4.583 6.542 -1.886 1.00 1.45 H new ATOM 0 HH TYR A 35 -3.916 7.316 -5.295 1.00 1.63 H new ATOM 564 N VAL A 36 1.803 7.739 -2.396 1.00 0.86 N ATOM 565 CA VAL A 36 2.557 8.037 -3.588 1.00 1.03 C ATOM 566 C VAL A 36 1.550 8.043 -4.737 1.00 1.00 C ATOM 567 O VAL A 36 0.992 7.005 -5.099 1.00 1.03 O ATOM 568 CB VAL A 36 3.665 6.977 -3.719 1.00 1.05 C ATOM 569 CG1 VAL A 36 4.322 7.017 -5.104 1.00 1.23 C ATOM 570 CG2 VAL A 36 4.736 7.248 -2.654 1.00 1.20 C ATOM 0 H VAL A 36 1.405 6.800 -2.416 1.00 0.86 H new ATOM 0 HA VAL A 36 3.059 9.005 -3.577 1.00 1.03 H new ATOM 0 HB VAL A 36 3.216 5.993 -3.582 1.00 1.05 H new ATOM 0 HG11 VAL A 36 5.099 6.255 -5.160 1.00 1.23 H new ATOM 0 HG12 VAL A 36 3.570 6.825 -5.869 1.00 1.23 H new ATOM 0 HG13 VAL A 36 4.764 7.999 -5.269 1.00 1.23 H new ATOM 0 HG21 VAL A 36 5.528 6.503 -2.736 1.00 1.20 H new ATOM 0 HG22 VAL A 36 5.156 8.242 -2.805 1.00 1.20 H new ATOM 0 HG23 VAL A 36 4.286 7.191 -1.663 1.00 1.20 H new ATOM 580 N ASP A 37 1.292 9.217 -5.311 1.00 1.24 N ATOM 581 CA ASP A 37 0.500 9.339 -6.517 1.00 1.41 C ATOM 582 C ASP A 37 1.318 8.854 -7.694 1.00 1.43 C ATOM 583 O ASP A 37 2.093 9.600 -8.285 1.00 1.50 O ATOM 584 CB ASP A 37 0.036 10.776 -6.804 1.00 1.85 C ATOM 585 CG ASP A 37 -0.950 11.382 -5.843 1.00 2.41 C ATOM 586 OD1 ASP A 37 -1.871 10.662 -5.403 1.00 2.39 O ATOM 587 OD2 ASP A 37 -0.981 12.626 -5.757 1.00 3.56 O ATOM 0 H ASP A 37 1.630 10.107 -4.946 1.00 1.24 H new ATOM 0 HA ASP A 37 -0.395 8.735 -6.367 1.00 1.41 H new ATOM 0 HB2 ASP A 37 0.917 11.417 -6.833 1.00 1.85 H new ATOM 0 HB3 ASP A 37 -0.406 10.796 -7.800 1.00 1.85 H new ATOM 592 N ILE A 38 1.054 7.619 -8.104 1.00 1.42 N ATOM 593 CA ILE A 38 1.543 7.081 -9.356 1.00 1.37 C ATOM 594 C ILE A 38 1.393 8.084 -10.500 1.00 1.62 C ATOM 595 O ILE A 38 2.295 8.220 -11.313 1.00 1.78 O ATOM 596 CB ILE A 38 0.836 5.748 -9.656 1.00 1.27 C ATOM 597 CG1 ILE A 38 -0.699 5.863 -9.712 1.00 1.52 C ATOM 598 CG2 ILE A 38 1.302 4.714 -8.632 1.00 1.26 C ATOM 599 CD1 ILE A 38 -1.374 4.537 -10.080 1.00 1.73 C ATOM 0 H ILE A 38 0.489 6.961 -7.567 1.00 1.42 H new ATOM 0 HA ILE A 38 2.612 6.889 -9.262 1.00 1.37 H new ATOM 0 HB ILE A 38 1.117 5.428 -10.659 1.00 1.27 H new ATOM 0 HG12 ILE A 38 -1.070 6.200 -8.744 1.00 1.52 H new ATOM 0 HG13 ILE A 38 -0.977 6.623 -10.442 1.00 1.52 H new ATOM 0 HG21 ILE A 38 0.811 3.761 -8.828 1.00 1.26 H new ATOM 0 HG22 ILE A 38 2.382 4.588 -8.708 1.00 1.26 H new ATOM 0 HG23 ILE A 38 1.046 5.054 -7.629 1.00 1.26 H new ATOM 0 HD11 ILE A 38 -2.455 4.674 -10.105 1.00 1.73 H new ATOM 0 HD12 ILE A 38 -1.026 4.211 -11.060 1.00 1.73 H new ATOM 0 HD13 ILE A 38 -1.121 3.781 -9.336 1.00 1.73 H new ATOM 611 N ARG A 39 0.288 8.822 -10.552 1.00 1.80 N ATOM 612 CA ARG A 39 0.003 9.730 -11.654 1.00 2.05 C ATOM 613 C ARG A 39 0.858 10.996 -11.616 1.00 2.24 C ATOM 614 O ARG A 39 0.950 11.710 -12.615 1.00 2.76 O ATOM 615 CB ARG A 39 -1.495 10.063 -11.690 1.00 2.41 C ATOM 616 CG ARG A 39 -2.010 10.571 -10.333 1.00 3.46 C ATOM 617 CD ARG A 39 -2.800 9.487 -9.583 1.00 3.83 C ATOM 618 NE ARG A 39 -3.090 9.876 -8.189 1.00 5.29 N ATOM 619 CZ ARG A 39 -4.238 9.656 -7.528 1.00 5.74 C ATOM 620 NH1 ARG A 39 -5.269 9.068 -8.134 1.00 5.23 N ATOM 621 NH2 ARG A 39 -4.340 10.022 -6.254 1.00 7.34 N ATOM 0 H ARG A 39 -0.433 8.806 -9.831 1.00 1.80 H new ATOM 0 HA ARG A 39 0.272 9.216 -12.577 1.00 2.05 H new ATOM 0 HB2 ARG A 39 -1.679 10.820 -12.453 1.00 2.41 H new ATOM 0 HB3 ARG A 39 -2.056 9.175 -11.980 1.00 2.41 H new ATOM 0 HG2 ARG A 39 -1.167 10.895 -9.722 1.00 3.46 H new ATOM 0 HG3 ARG A 39 -2.646 11.443 -10.488 1.00 3.46 H new ATOM 0 HD2 ARG A 39 -3.736 9.293 -10.107 1.00 3.83 H new ATOM 0 HD3 ARG A 39 -2.233 8.556 -9.589 1.00 3.83 H new ATOM 0 HE ARG A 39 -2.349 10.357 -7.680 1.00 5.29 H new ATOM 0 HH11 ARG A 39 -5.191 8.780 -9.109 1.00 5.23 H new ATOM 0 HH12 ARG A 39 -6.136 8.906 -7.622 1.00 5.23 H new ATOM 0 HH21 ARG A 39 -3.550 10.466 -5.786 1.00 7.34 H new ATOM 0 HH22 ARG A 39 -5.208 9.859 -5.744 1.00 7.34 H new ATOM 635 N ALA A 40 1.471 11.298 -10.477 1.00 2.15 N ATOM 636 CA ALA A 40 2.399 12.410 -10.387 1.00 2.34 C ATOM 637 C ALA A 40 3.642 12.060 -11.206 1.00 2.15 C ATOM 638 O ALA A 40 4.090 12.850 -12.036 1.00 2.28 O ATOM 639 CB ALA A 40 2.729 12.724 -8.926 1.00 2.61 C ATOM 0 H ALA A 40 1.339 10.786 -9.605 1.00 2.15 H new ATOM 0 HA ALA A 40 1.953 13.316 -10.797 1.00 2.34 H new ATOM 0 HB1 ALA A 40 3.426 13.561 -8.882 1.00 2.61 H new ATOM 0 HB2 ALA A 40 1.814 12.986 -8.394 1.00 2.61 H new ATOM 0 HB3 ALA A 40 3.182 11.849 -8.459 1.00 2.61 H new ATOM 645 N GLU A 41 4.144 10.837 -11.046 1.00 1.90 N ATOM 646 CA GLU A 41 5.290 10.364 -11.804 1.00 1.90 C ATOM 647 C GLU A 41 4.845 10.087 -13.242 1.00 1.62 C ATOM 648 O GLU A 41 5.441 10.570 -14.200 1.00 1.97 O ATOM 649 CB GLU A 41 5.800 9.075 -11.149 1.00 2.02 C ATOM 650 CG GLU A 41 6.300 9.302 -9.716 1.00 1.92 C ATOM 651 CD GLU A 41 7.605 10.058 -9.726 1.00 2.82 C ATOM 652 OE1 GLU A 41 8.647 9.405 -9.936 1.00 3.61 O ATOM 653 OE2 GLU A 41 7.570 11.287 -9.528 1.00 3.61 O ATOM 0 H GLU A 41 3.767 10.153 -10.390 1.00 1.90 H new ATOM 0 HA GLU A 41 6.087 11.107 -11.814 1.00 1.90 H new ATOM 0 HB2 GLU A 41 4.999 8.335 -11.138 1.00 2.02 H new ATOM 0 HB3 GLU A 41 6.609 8.661 -11.751 1.00 2.02 H new ATOM 0 HG2 GLU A 41 5.555 9.859 -9.148 1.00 1.92 H new ATOM 0 HG3 GLU A 41 6.432 8.343 -9.214 1.00 1.92 H new ATOM 660 N GLY A 42 3.759 9.336 -13.368 1.00 1.25 N ATOM 661 CA GLY A 42 3.228 8.766 -14.593 1.00 1.11 C ATOM 662 C GLY A 42 3.387 7.250 -14.586 1.00 1.01 C ATOM 663 O GLY A 42 3.487 6.630 -15.643 1.00 1.33 O ATOM 0 H GLY A 42 3.188 9.094 -12.558 1.00 1.25 H new ATOM 0 HA2 GLY A 42 2.175 9.027 -14.696 1.00 1.11 H new ATOM 0 HA3 GLY A 42 3.747 9.189 -15.453 1.00 1.11 H new ATOM 667 N ILE A 43 3.300 6.647 -13.402 1.00 0.96 N ATOM 668 CA ILE A 43 3.499 5.229 -13.173 1.00 0.86 C ATOM 669 C ILE A 43 2.167 4.560 -13.494 1.00 0.95 C ATOM 670 O ILE A 43 1.099 5.149 -13.322 1.00 1.13 O ATOM 671 CB ILE A 43 3.894 5.018 -11.693 1.00 0.86 C ATOM 672 CG1 ILE A 43 5.375 5.362 -11.477 1.00 1.07 C ATOM 673 CG2 ILE A 43 3.577 3.602 -11.183 1.00 0.91 C ATOM 674 CD1 ILE A 43 5.709 5.600 -10.001 1.00 1.92 C ATOM 0 H ILE A 43 3.080 7.158 -12.547 1.00 0.96 H new ATOM 0 HA ILE A 43 4.292 4.807 -13.791 1.00 0.86 H new ATOM 0 HB ILE A 43 3.282 5.700 -11.103 1.00 0.86 H new ATOM 0 HG12 ILE A 43 5.994 4.551 -11.861 1.00 1.07 H new ATOM 0 HG13 ILE A 43 5.626 6.253 -12.052 1.00 1.07 H new ATOM 0 HG21 ILE A 43 3.877 3.516 -10.139 1.00 0.91 H new ATOM 0 HG22 ILE A 43 2.507 3.415 -11.270 1.00 0.91 H new ATOM 0 HG23 ILE A 43 4.123 2.870 -11.779 1.00 0.91 H new ATOM 0 HD11 ILE A 43 6.768 5.840 -9.902 1.00 1.92 H new ATOM 0 HD12 ILE A 43 5.112 6.429 -9.622 1.00 1.92 H new ATOM 0 HD13 ILE A 43 5.485 4.700 -9.428 1.00 1.92 H new ATOM 686 N THR A 44 2.246 3.346 -14.019 1.00 0.99 N ATOM 687 CA THR A 44 1.131 2.620 -14.587 1.00 1.08 C ATOM 688 C THR A 44 0.855 1.404 -13.699 1.00 1.01 C ATOM 689 O THR A 44 1.702 1.021 -12.895 1.00 0.86 O ATOM 690 CB THR A 44 1.494 2.251 -16.037 1.00 1.17 C ATOM 691 OG1 THR A 44 2.355 1.142 -16.083 1.00 1.21 O ATOM 692 CG2 THR A 44 2.228 3.383 -16.763 1.00 1.40 C ATOM 0 H THR A 44 3.122 2.825 -14.060 1.00 0.99 H new ATOM 0 HA THR A 44 0.215 3.210 -14.621 1.00 1.08 H new ATOM 0 HB THR A 44 0.541 2.040 -16.522 1.00 1.17 H new ATOM 0 HG1 THR A 44 2.566 0.930 -17.016 1.00 1.21 H new ATOM 0 HG21 THR A 44 2.461 3.071 -17.781 1.00 1.40 H new ATOM 0 HG22 THR A 44 1.594 4.269 -16.791 1.00 1.40 H new ATOM 0 HG23 THR A 44 3.152 3.615 -16.234 1.00 1.40 H new ATOM 700 N LYS A 45 -0.319 0.782 -13.818 1.00 1.18 N ATOM 701 CA LYS A 45 -0.608 -0.437 -13.084 1.00 1.20 C ATOM 702 C LYS A 45 0.364 -1.554 -13.502 1.00 1.10 C ATOM 703 O LYS A 45 0.854 -2.312 -12.665 1.00 1.01 O ATOM 704 CB LYS A 45 -2.071 -0.815 -13.339 1.00 1.52 C ATOM 705 CG LYS A 45 -2.601 -1.655 -12.183 1.00 1.55 C ATOM 706 CD LYS A 45 -3.997 -2.224 -12.458 1.00 2.13 C ATOM 707 CE LYS A 45 -5.188 -1.436 -11.915 1.00 3.49 C ATOM 708 NZ LYS A 45 -5.425 -0.167 -12.620 1.00 4.31 N ATOM 0 H LYS A 45 -1.079 1.106 -14.416 1.00 1.18 H new ATOM 0 HA LYS A 45 -0.467 -0.286 -12.014 1.00 1.20 H new ATOM 0 HB2 LYS A 45 -2.674 0.086 -13.451 1.00 1.52 H new ATOM 0 HB3 LYS A 45 -2.154 -1.372 -14.272 1.00 1.52 H new ATOM 0 HG2 LYS A 45 -1.910 -2.476 -11.989 1.00 1.55 H new ATOM 0 HG3 LYS A 45 -2.633 -1.045 -11.280 1.00 1.55 H new ATOM 0 HD2 LYS A 45 -4.117 -2.319 -13.537 1.00 2.13 H new ATOM 0 HD3 LYS A 45 -4.040 -3.231 -12.043 1.00 2.13 H new ATOM 0 HE2 LYS A 45 -6.084 -2.053 -11.985 1.00 3.49 H new ATOM 0 HE3 LYS A 45 -5.025 -1.229 -10.857 1.00 3.49 H new ATOM 0 HZ1 LYS A 45 -6.256 0.307 -12.212 1.00 4.31 H new ATOM 0 HZ2 LYS A 45 -4.592 0.447 -12.519 1.00 4.31 H new ATOM 0 HZ3 LYS A 45 -5.595 -0.357 -13.628 1.00 4.31 H new ATOM 722 N GLU A 46 0.630 -1.637 -14.806 1.00 1.20 N ATOM 723 CA GLU A 46 1.633 -2.512 -15.387 1.00 1.17 C ATOM 724 C GLU A 46 2.969 -2.298 -14.674 1.00 1.00 C ATOM 725 O GLU A 46 3.536 -3.234 -14.111 1.00 0.99 O ATOM 726 CB GLU A 46 1.726 -2.186 -16.885 1.00 1.35 C ATOM 727 CG GLU A 46 2.993 -2.736 -17.545 1.00 1.47 C ATOM 728 CD GLU A 46 3.031 -2.395 -19.011 1.00 1.58 C ATOM 729 OE1 GLU A 46 2.645 -1.265 -19.374 1.00 2.49 O ATOM 730 OE2 GLU A 46 3.475 -3.273 -19.775 1.00 2.26 O ATOM 0 H GLU A 46 0.136 -1.079 -15.502 1.00 1.20 H new ATOM 0 HA GLU A 46 1.365 -3.562 -15.267 1.00 1.17 H new ATOM 0 HB2 GLU A 46 0.853 -2.594 -17.394 1.00 1.35 H new ATOM 0 HB3 GLU A 46 1.695 -1.104 -17.017 1.00 1.35 H new ATOM 0 HG2 GLU A 46 3.873 -2.325 -17.050 1.00 1.47 H new ATOM 0 HG3 GLU A 46 3.032 -3.818 -17.419 1.00 1.47 H new ATOM 737 N ASP A 47 3.466 -1.059 -14.729 1.00 0.89 N ATOM 738 CA ASP A 47 4.753 -0.686 -14.160 1.00 0.78 C ATOM 739 C ASP A 47 4.793 -1.154 -12.724 1.00 0.65 C ATOM 740 O ASP A 47 5.682 -1.896 -12.343 1.00 0.68 O ATOM 741 CB ASP A 47 4.974 0.826 -14.190 1.00 0.79 C ATOM 742 CG ASP A 47 6.276 1.185 -13.497 1.00 0.83 C ATOM 743 OD1 ASP A 47 7.270 0.461 -13.689 1.00 2.01 O ATOM 744 OD2 ASP A 47 6.312 2.216 -12.796 1.00 1.85 O ATOM 0 H ASP A 47 2.977 -0.283 -15.175 1.00 0.89 H new ATOM 0 HA ASP A 47 5.538 -1.152 -14.755 1.00 0.78 H new ATOM 0 HB2 ASP A 47 4.995 1.176 -15.222 1.00 0.79 H new ATOM 0 HB3 ASP A 47 4.142 1.331 -13.699 1.00 0.79 H new ATOM 749 N LEU A 48 3.779 -0.772 -11.956 1.00 0.61 N ATOM 750 CA LEU A 48 3.605 -1.218 -10.591 1.00 0.58 C ATOM 751 C LEU A 48 3.801 -2.725 -10.435 1.00 0.54 C ATOM 752 O LEU A 48 4.524 -3.154 -9.544 1.00 0.54 O ATOM 753 CB LEU A 48 2.218 -0.808 -10.091 1.00 0.70 C ATOM 754 CG LEU A 48 2.267 0.465 -9.254 1.00 0.93 C ATOM 755 CD1 LEU A 48 0.828 0.937 -9.019 1.00 1.17 C ATOM 756 CD2 LEU A 48 2.955 0.200 -7.909 1.00 1.15 C ATOM 0 H LEU A 48 3.048 -0.135 -12.274 1.00 0.61 H new ATOM 0 HA LEU A 48 4.375 -0.737 -9.988 1.00 0.58 H new ATOM 0 HB2 LEU A 48 1.555 -0.657 -10.943 1.00 0.70 H new ATOM 0 HB3 LEU A 48 1.793 -1.617 -9.497 1.00 0.70 H new ATOM 0 HG LEU A 48 2.838 1.230 -9.780 1.00 0.93 H new ATOM 0 HD11 LEU A 48 0.837 1.848 -8.421 1.00 1.17 H new ATOM 0 HD12 LEU A 48 0.349 1.137 -9.978 1.00 1.17 H new ATOM 0 HD13 LEU A 48 0.273 0.162 -8.491 1.00 1.17 H new ATOM 0 HD21 LEU A 48 2.980 1.120 -7.326 1.00 1.15 H new ATOM 0 HD22 LEU A 48 2.401 -0.562 -7.361 1.00 1.15 H new ATOM 0 HD23 LEU A 48 3.973 -0.147 -8.083 1.00 1.15 H new ATOM 768 N GLN A 49 3.169 -3.546 -11.272 1.00 0.60 N ATOM 769 CA GLN A 49 3.362 -4.983 -11.239 1.00 0.60 C ATOM 770 C GLN A 49 4.843 -5.341 -11.445 1.00 0.61 C ATOM 771 O GLN A 49 5.390 -6.219 -10.774 1.00 0.63 O ATOM 772 CB GLN A 49 2.393 -5.621 -12.256 1.00 0.68 C ATOM 773 CG GLN A 49 3.065 -6.447 -13.363 1.00 0.76 C ATOM 774 CD GLN A 49 2.098 -7.149 -14.310 1.00 0.88 C ATOM 775 OE1 GLN A 49 2.536 -7.746 -15.290 1.00 1.15 O ATOM 776 NE2 GLN A 49 0.799 -7.150 -14.037 1.00 1.04 N ATOM 0 H GLN A 49 2.513 -3.230 -11.986 1.00 0.60 H new ATOM 0 HA GLN A 49 3.120 -5.396 -10.260 1.00 0.60 H new ATOM 0 HB2 GLN A 49 1.696 -6.263 -11.717 1.00 0.68 H new ATOM 0 HB3 GLN A 49 1.805 -4.830 -12.720 1.00 0.68 H new ATOM 0 HG2 GLN A 49 3.711 -5.791 -13.946 1.00 0.76 H new ATOM 0 HG3 GLN A 49 3.707 -7.196 -12.900 1.00 0.76 H new ATOM 0 HE21 GLN A 49 0.449 -6.650 -13.220 1.00 1.04 H new ATOM 0 HE22 GLN A 49 0.151 -7.651 -14.645 1.00 1.04 H new ATOM 785 N GLN A 50 5.503 -4.674 -12.388 1.00 0.66 N ATOM 786 CA GLN A 50 6.903 -4.911 -12.701 1.00 0.76 C ATOM 787 C GLN A 50 7.780 -4.547 -11.498 1.00 0.75 C ATOM 788 O GLN A 50 8.610 -5.332 -11.050 1.00 0.85 O ATOM 789 CB GLN A 50 7.285 -4.092 -13.943 1.00 0.89 C ATOM 790 CG GLN A 50 8.275 -4.842 -14.836 1.00 1.26 C ATOM 791 CD GLN A 50 7.536 -5.862 -15.691 1.00 2.48 C ATOM 792 OE1 GLN A 50 6.964 -5.501 -16.719 1.00 3.23 O ATOM 793 NE2 GLN A 50 7.510 -7.126 -15.288 1.00 3.81 N ATOM 0 H GLN A 50 5.074 -3.947 -12.960 1.00 0.66 H new ATOM 0 HA GLN A 50 7.064 -5.967 -12.918 1.00 0.76 H new ATOM 0 HB2 GLN A 50 6.387 -3.857 -14.514 1.00 0.89 H new ATOM 0 HB3 GLN A 50 7.722 -3.143 -13.632 1.00 0.89 H new ATOM 0 HG2 GLN A 50 8.807 -4.137 -15.475 1.00 1.26 H new ATOM 0 HG3 GLN A 50 9.023 -5.344 -14.222 1.00 1.26 H new ATOM 0 HE21 GLN A 50 7.993 -7.398 -14.432 1.00 3.81 H new ATOM 0 HE22 GLN A 50 7.007 -7.825 -15.834 1.00 3.81 H new ATOM 802 N LYS A 51 7.570 -3.357 -10.956 1.00 0.73 N ATOM 803 CA LYS A 51 8.229 -2.785 -9.801 1.00 0.83 C ATOM 804 C LYS A 51 8.089 -3.763 -8.640 1.00 0.85 C ATOM 805 O LYS A 51 9.075 -4.206 -8.041 1.00 1.07 O ATOM 806 CB LYS A 51 7.500 -1.460 -9.531 1.00 0.89 C ATOM 807 CG LYS A 51 8.182 -0.493 -8.558 1.00 1.29 C ATOM 808 CD LYS A 51 7.487 -0.577 -7.196 1.00 2.27 C ATOM 809 CE LYS A 51 7.819 0.576 -6.245 1.00 2.01 C ATOM 810 NZ LYS A 51 9.229 0.580 -5.824 1.00 2.91 N ATOM 0 H LYS A 51 6.878 -2.718 -11.347 1.00 0.73 H new ATOM 0 HA LYS A 51 9.294 -2.603 -9.946 1.00 0.83 H new ATOM 0 HB2 LYS A 51 7.362 -0.946 -10.482 1.00 0.89 H new ATOM 0 HB3 LYS A 51 6.507 -1.689 -9.145 1.00 0.89 H new ATOM 0 HG2 LYS A 51 9.238 -0.744 -8.457 1.00 1.29 H new ATOM 0 HG3 LYS A 51 8.132 0.525 -8.943 1.00 1.29 H new ATOM 0 HD2 LYS A 51 6.409 -0.604 -7.353 1.00 2.27 H new ATOM 0 HD3 LYS A 51 7.763 -1.517 -6.718 1.00 2.27 H new ATOM 0 HE2 LYS A 51 7.588 1.522 -6.734 1.00 2.01 H new ATOM 0 HE3 LYS A 51 7.182 0.509 -5.363 1.00 2.01 H new ATOM 0 HZ1 LYS A 51 9.397 1.381 -5.182 1.00 2.91 H new ATOM 0 HZ2 LYS A 51 9.447 -0.310 -5.332 1.00 2.91 H new ATOM 0 HZ3 LYS A 51 9.841 0.672 -6.660 1.00 2.91 H new ATOM 824 N ALA A 52 6.843 -4.131 -8.367 1.00 0.71 N ATOM 825 CA ALA A 52 6.476 -5.141 -7.386 1.00 0.79 C ATOM 826 C ALA A 52 7.253 -6.428 -7.627 1.00 0.88 C ATOM 827 O ALA A 52 7.766 -7.031 -6.678 1.00 1.08 O ATOM 828 CB ALA A 52 4.970 -5.417 -7.427 1.00 0.71 C ATOM 0 H ALA A 52 6.036 -3.721 -8.838 1.00 0.71 H new ATOM 0 HA ALA A 52 6.730 -4.760 -6.397 1.00 0.79 H new ATOM 0 HB1 ALA A 52 4.719 -6.175 -6.685 1.00 0.71 H new ATOM 0 HB2 ALA A 52 4.426 -4.499 -7.206 1.00 0.71 H new ATOM 0 HB3 ALA A 52 4.692 -5.774 -8.419 1.00 0.71 H new ATOM 834 N GLY A 53 7.352 -6.821 -8.892 1.00 0.82 N ATOM 835 CA GLY A 53 7.937 -8.064 -9.351 1.00 1.00 C ATOM 836 C GLY A 53 6.905 -9.177 -9.269 1.00 1.10 C ATOM 837 O GLY A 53 7.259 -10.333 -9.043 1.00 1.41 O ATOM 0 H GLY A 53 7.007 -6.247 -9.661 1.00 0.82 H new ATOM 0 HA2 GLY A 53 8.288 -7.955 -10.377 1.00 1.00 H new ATOM 0 HA3 GLY A 53 8.806 -8.315 -8.742 1.00 1.00 H new ATOM 841 N LYS A 54 5.630 -8.836 -9.450 1.00 0.94 N ATOM 842 CA LYS A 54 4.520 -9.766 -9.381 1.00 0.99 C ATOM 843 C LYS A 54 3.421 -9.264 -10.314 1.00 0.88 C ATOM 844 O LYS A 54 3.140 -8.068 -10.325 1.00 0.73 O ATOM 845 CB LYS A 54 4.012 -9.859 -7.926 1.00 1.07 C ATOM 846 CG LYS A 54 2.709 -10.670 -7.822 1.00 2.17 C ATOM 847 CD LYS A 54 2.160 -10.804 -6.399 1.00 1.96 C ATOM 848 CE LYS A 54 2.770 -11.981 -5.635 1.00 2.35 C ATOM 849 NZ LYS A 54 2.358 -13.289 -6.184 1.00 3.58 N ATOM 0 H LYS A 54 5.340 -7.879 -9.653 1.00 0.94 H new ATOM 0 HA LYS A 54 4.831 -10.764 -9.692 1.00 0.99 H new ATOM 0 HB2 LYS A 54 4.778 -10.322 -7.303 1.00 1.07 H new ATOM 0 HB3 LYS A 54 3.847 -8.855 -7.535 1.00 1.07 H new ATOM 0 HG2 LYS A 54 1.951 -10.199 -8.448 1.00 2.17 H new ATOM 0 HG3 LYS A 54 2.882 -11.667 -8.227 1.00 2.17 H new ATOM 0 HD2 LYS A 54 2.354 -9.882 -5.851 1.00 1.96 H new ATOM 0 HD3 LYS A 54 1.078 -10.927 -6.442 1.00 1.96 H new ATOM 0 HE2 LYS A 54 3.857 -11.905 -5.665 1.00 2.35 H new ATOM 0 HE3 LYS A 54 2.475 -11.922 -4.587 1.00 2.35 H new ATOM 0 HZ1 LYS A 54 2.549 -14.035 -5.485 1.00 3.58 H new ATOM 0 HZ2 LYS A 54 1.341 -13.270 -6.401 1.00 3.58 H new ATOM 0 HZ3 LYS A 54 2.894 -13.485 -7.054 1.00 3.58 H new ATOM 863 N PRO A 55 2.759 -10.157 -11.061 1.00 1.05 N ATOM 864 CA PRO A 55 1.532 -9.818 -11.746 1.00 0.97 C ATOM 865 C PRO A 55 0.437 -9.591 -10.701 1.00 0.87 C ATOM 866 O PRO A 55 -0.233 -10.530 -10.265 1.00 1.22 O ATOM 867 CB PRO A 55 1.246 -10.987 -12.690 1.00 1.28 C ATOM 868 CG PRO A 55 1.908 -12.170 -11.991 1.00 1.47 C ATOM 869 CD PRO A 55 3.101 -11.554 -11.266 1.00 1.42 C ATOM 0 HA PRO A 55 1.590 -8.899 -12.329 1.00 0.97 H new ATOM 0 HB2 PRO A 55 0.176 -11.145 -12.822 1.00 1.28 H new ATOM 0 HB3 PRO A 55 1.668 -10.817 -13.681 1.00 1.28 H new ATOM 0 HG2 PRO A 55 1.224 -12.654 -11.294 1.00 1.47 H new ATOM 0 HG3 PRO A 55 2.225 -12.929 -12.706 1.00 1.47 H new ATOM 0 HD2 PRO A 55 3.283 -12.056 -10.316 1.00 1.42 H new ATOM 0 HD3 PRO A 55 4.011 -11.651 -11.858 1.00 1.42 H new ATOM 877 N VAL A 56 0.293 -8.343 -10.262 1.00 0.82 N ATOM 878 CA VAL A 56 -0.859 -7.865 -9.523 1.00 0.85 C ATOM 879 C VAL A 56 -1.369 -6.607 -10.192 1.00 0.85 C ATOM 880 O VAL A 56 -0.585 -5.774 -10.649 1.00 1.23 O ATOM 881 CB VAL A 56 -0.558 -7.641 -8.033 1.00 1.22 C ATOM 882 CG1 VAL A 56 0.874 -7.162 -7.766 1.00 1.32 C ATOM 883 CG2 VAL A 56 -1.572 -6.730 -7.334 1.00 1.72 C ATOM 0 H VAL A 56 0.997 -7.621 -10.418 1.00 0.82 H new ATOM 0 HA VAL A 56 -1.633 -8.632 -9.544 1.00 0.85 H new ATOM 0 HB VAL A 56 -0.657 -8.632 -7.591 1.00 1.22 H new ATOM 0 HG11 VAL A 56 1.018 -7.024 -6.694 1.00 1.32 H new ATOM 0 HG12 VAL A 56 1.581 -7.905 -8.134 1.00 1.32 H new ATOM 0 HG13 VAL A 56 1.043 -6.215 -8.279 1.00 1.32 H new ATOM 0 HG21 VAL A 56 -1.297 -6.617 -6.285 1.00 1.72 H new ATOM 0 HG22 VAL A 56 -1.576 -5.752 -7.816 1.00 1.72 H new ATOM 0 HG23 VAL A 56 -2.566 -7.172 -7.403 1.00 1.72 H new ATOM 893 N GLU A 57 -2.690 -6.487 -10.213 1.00 0.95 N ATOM 894 CA GLU A 57 -3.421 -5.370 -10.746 1.00 1.39 C ATOM 895 C GLU A 57 -4.582 -4.957 -9.820 1.00 1.10 C ATOM 896 O GLU A 57 -5.300 -3.998 -10.105 1.00 1.55 O ATOM 897 CB GLU A 57 -3.887 -5.791 -12.142 1.00 2.03 C ATOM 898 CG GLU A 57 -2.845 -5.408 -13.210 1.00 2.89 C ATOM 899 CD GLU A 57 -3.343 -5.686 -14.608 1.00 2.94 C ATOM 900 OE1 GLU A 57 -3.266 -6.870 -14.996 1.00 3.09 O ATOM 901 OE2 GLU A 57 -3.802 -4.736 -15.276 1.00 4.05 O ATOM 0 H GLU A 57 -3.303 -7.210 -9.836 1.00 0.95 H new ATOM 0 HA GLU A 57 -2.797 -4.479 -10.814 1.00 1.39 H new ATOM 0 HB2 GLU A 57 -4.056 -6.868 -12.164 1.00 2.03 H new ATOM 0 HB3 GLU A 57 -4.840 -5.314 -12.371 1.00 2.03 H new ATOM 0 HG2 GLU A 57 -2.600 -4.350 -13.115 1.00 2.89 H new ATOM 0 HG3 GLU A 57 -1.924 -5.965 -13.035 1.00 2.89 H new ATOM 908 N THR A 58 -4.762 -5.628 -8.688 1.00 0.92 N ATOM 909 CA THR A 58 -5.748 -5.258 -7.696 1.00 1.05 C ATOM 910 C THR A 58 -5.134 -4.169 -6.811 1.00 1.33 C ATOM 911 O THR A 58 -3.978 -4.276 -6.399 1.00 1.81 O ATOM 912 CB THR A 58 -6.110 -6.526 -6.913 1.00 1.10 C ATOM 913 OG1 THR A 58 -5.017 -7.423 -6.907 1.00 1.40 O ATOM 914 CG2 THR A 58 -7.278 -7.243 -7.585 1.00 1.04 C ATOM 0 H THR A 58 -4.218 -6.453 -8.436 1.00 0.92 H new ATOM 0 HA THR A 58 -6.663 -4.856 -8.131 1.00 1.05 H new ATOM 0 HB THR A 58 -6.372 -6.229 -5.898 1.00 1.10 H new ATOM 0 HG1 THR A 58 -5.258 -8.228 -6.403 1.00 1.40 H new ATOM 0 HG21 THR A 58 -7.526 -8.142 -7.021 1.00 1.04 H new ATOM 0 HG22 THR A 58 -8.144 -6.581 -7.613 1.00 1.04 H new ATOM 0 HG23 THR A 58 -6.999 -7.519 -8.602 1.00 1.04 H new ATOM 922 N VAL A 59 -5.885 -3.093 -6.572 1.00 1.15 N ATOM 923 CA VAL A 59 -5.398 -1.860 -5.973 1.00 1.07 C ATOM 924 C VAL A 59 -5.867 -1.728 -4.516 1.00 1.01 C ATOM 925 O VAL A 59 -6.782 -2.439 -4.072 1.00 1.25 O ATOM 926 CB VAL A 59 -5.823 -0.656 -6.848 1.00 1.20 C ATOM 927 CG1 VAL A 59 -5.022 -0.680 -8.153 1.00 1.35 C ATOM 928 CG2 VAL A 59 -7.314 -0.621 -7.188 1.00 1.36 C ATOM 0 H VAL A 59 -6.879 -3.060 -6.799 1.00 1.15 H new ATOM 0 HA VAL A 59 -4.309 -1.879 -5.939 1.00 1.07 H new ATOM 0 HB VAL A 59 -5.618 0.237 -6.258 1.00 1.20 H new ATOM 0 HG11 VAL A 59 -5.315 0.165 -8.776 1.00 1.35 H new ATOM 0 HG12 VAL A 59 -3.958 -0.613 -7.928 1.00 1.35 H new ATOM 0 HG13 VAL A 59 -5.222 -1.610 -8.686 1.00 1.35 H new ATOM 0 HG21 VAL A 59 -7.527 0.253 -7.803 1.00 1.36 H new ATOM 0 HG22 VAL A 59 -7.584 -1.524 -7.736 1.00 1.36 H new ATOM 0 HG23 VAL A 59 -7.896 -0.567 -6.268 1.00 1.36 H new ATOM 938 N PRO A 60 -5.274 -0.800 -3.750 1.00 0.79 N ATOM 939 CA PRO A 60 -4.034 -0.108 -4.055 1.00 0.62 C ATOM 940 C PRO A 60 -2.879 -1.086 -3.902 1.00 0.54 C ATOM 941 O PRO A 60 -3.002 -2.094 -3.215 1.00 0.91 O ATOM 942 CB PRO A 60 -3.931 1.013 -3.026 1.00 0.55 C ATOM 943 CG PRO A 60 -4.576 0.374 -1.802 1.00 0.61 C ATOM 944 CD PRO A 60 -5.694 -0.476 -2.405 1.00 0.81 C ATOM 0 HA PRO A 60 -4.006 0.288 -5.070 1.00 0.62 H new ATOM 0 HB2 PRO A 60 -2.897 1.302 -2.839 1.00 0.55 H new ATOM 0 HB3 PRO A 60 -4.460 1.911 -3.345 1.00 0.55 H new ATOM 0 HG2 PRO A 60 -3.865 -0.233 -1.242 1.00 0.61 H new ATOM 0 HG3 PRO A 60 -4.966 1.124 -1.114 1.00 0.61 H new ATOM 0 HD2 PRO A 60 -5.854 -1.381 -1.819 1.00 0.81 H new ATOM 0 HD3 PRO A 60 -6.637 0.070 -2.413 1.00 0.81 H new ATOM 952 N GLN A 61 -1.761 -0.771 -4.536 1.00 0.70 N ATOM 953 CA GLN A 61 -0.522 -1.476 -4.324 1.00 0.75 C ATOM 954 C GLN A 61 0.120 -0.802 -3.118 1.00 0.73 C ATOM 955 O GLN A 61 0.754 0.234 -3.282 1.00 0.76 O ATOM 956 CB GLN A 61 0.324 -1.296 -5.589 1.00 0.91 C ATOM 957 CG GLN A 61 0.034 -2.378 -6.638 1.00 1.07 C ATOM 958 CD GLN A 61 0.909 -3.589 -6.359 1.00 2.02 C ATOM 959 OE1 GLN A 61 2.125 -3.503 -6.486 1.00 3.45 O ATOM 960 NE2 GLN A 61 0.337 -4.697 -5.914 1.00 2.62 N ATOM 0 H GLN A 61 -1.695 -0.013 -5.215 1.00 0.70 H new ATOM 0 HA GLN A 61 -0.638 -2.544 -4.140 1.00 0.75 H new ATOM 0 HB2 GLN A 61 0.128 -0.314 -6.019 1.00 0.91 H new ATOM 0 HB3 GLN A 61 1.381 -1.323 -5.324 1.00 0.91 H new ATOM 0 HG2 GLN A 61 -1.019 -2.659 -6.607 1.00 1.07 H new ATOM 0 HG3 GLN A 61 0.232 -1.994 -7.639 1.00 1.07 H new ATOM 0 HE21 GLN A 61 -0.677 -4.744 -5.817 1.00 2.62 H new ATOM 0 HE22 GLN A 61 0.911 -5.504 -5.668 1.00 2.62 H new ATOM 969 N ILE A 62 -0.069 -1.309 -1.906 1.00 0.78 N ATOM 970 CA ILE A 62 0.730 -0.836 -0.789 1.00 0.78 C ATOM 971 C ILE A 62 2.049 -1.615 -0.793 1.00 0.77 C ATOM 972 O ILE A 62 2.080 -2.840 -0.939 1.00 0.79 O ATOM 973 CB ILE A 62 -0.050 -0.873 0.539 1.00 0.78 C ATOM 974 CG1 ILE A 62 -0.812 0.458 0.788 1.00 0.58 C ATOM 975 CG2 ILE A 62 0.862 -1.151 1.741 1.00 0.95 C ATOM 976 CD1 ILE A 62 -2.016 0.163 1.647 1.00 0.59 C ATOM 0 H ILE A 62 -0.752 -2.031 -1.677 1.00 0.78 H new ATOM 0 HA ILE A 62 0.971 0.221 -0.900 1.00 0.78 H new ATOM 0 HB ILE A 62 -0.764 -1.691 0.443 1.00 0.78 H new ATOM 0 HG12 ILE A 62 -0.162 1.181 1.281 1.00 0.58 H new ATOM 0 HG13 ILE A 62 -1.121 0.901 -0.159 1.00 0.58 H new ATOM 0 HG21 ILE A 62 0.266 -1.167 2.654 1.00 0.95 H new ATOM 0 HG22 ILE A 62 1.352 -2.116 1.610 1.00 0.95 H new ATOM 0 HG23 ILE A 62 1.616 -0.368 1.814 1.00 0.95 H new ATOM 0 HD11 ILE A 62 -2.565 1.086 1.833 1.00 0.59 H new ATOM 0 HD12 ILE A 62 -2.664 -0.547 1.134 1.00 0.59 H new ATOM 0 HD13 ILE A 62 -1.690 -0.263 2.596 1.00 0.59 H new ATOM 988 N PHE A 63 3.142 -0.874 -0.650 1.00 0.76 N ATOM 989 CA PHE A 63 4.467 -1.390 -0.374 1.00 0.73 C ATOM 990 C PHE A 63 4.737 -1.036 1.081 1.00 0.82 C ATOM 991 O PHE A 63 4.225 -0.028 1.559 1.00 1.24 O ATOM 992 CB PHE A 63 5.500 -0.703 -1.280 1.00 0.66 C ATOM 993 CG PHE A 63 5.532 -1.189 -2.717 1.00 0.61 C ATOM 994 CD1 PHE A 63 4.409 -1.046 -3.553 1.00 1.91 C ATOM 995 CD2 PHE A 63 6.692 -1.806 -3.218 1.00 1.65 C ATOM 996 CE1 PHE A 63 4.431 -1.575 -4.852 1.00 1.89 C ATOM 997 CE2 PHE A 63 6.685 -2.402 -4.487 1.00 1.75 C ATOM 998 CZ PHE A 63 5.548 -2.291 -5.303 1.00 0.77 C ATOM 0 H PHE A 63 3.123 0.143 -0.727 1.00 0.76 H new ATOM 0 HA PHE A 63 4.534 -2.463 -0.556 1.00 0.73 H new ATOM 0 HB2 PHE A 63 5.301 0.369 -1.281 1.00 0.66 H new ATOM 0 HB3 PHE A 63 6.490 -0.843 -0.845 1.00 0.66 H new ATOM 0 HD1 PHE A 63 3.531 -0.529 -3.195 1.00 1.91 H new ATOM 0 HD2 PHE A 63 7.593 -1.821 -2.622 1.00 1.65 H new ATOM 0 HE1 PHE A 63 3.584 -1.430 -5.507 1.00 1.89 H new ATOM 0 HE2 PHE A 63 7.551 -2.945 -4.836 1.00 1.75 H new ATOM 0 HZ PHE A 63 5.534 -2.757 -6.277 1.00 0.77 H new ATOM 1008 N VAL A 64 5.541 -1.820 1.787 1.00 0.59 N ATOM 1009 CA VAL A 64 6.031 -1.453 3.100 1.00 0.61 C ATOM 1010 C VAL A 64 7.550 -1.481 3.035 1.00 0.60 C ATOM 1011 O VAL A 64 8.140 -2.398 2.472 1.00 0.67 O ATOM 1012 CB VAL A 64 5.445 -2.358 4.189 1.00 0.65 C ATOM 1013 CG1 VAL A 64 6.015 -1.940 5.546 1.00 0.86 C ATOM 1014 CG2 VAL A 64 3.917 -2.226 4.254 1.00 0.77 C ATOM 0 H VAL A 64 5.870 -2.729 1.461 1.00 0.59 H new ATOM 0 HA VAL A 64 5.707 -0.450 3.377 1.00 0.61 H new ATOM 0 HB VAL A 64 5.706 -3.389 3.952 1.00 0.65 H new ATOM 0 HG11 VAL A 64 5.603 -2.580 6.326 1.00 0.86 H new ATOM 0 HG12 VAL A 64 7.100 -2.040 5.531 1.00 0.86 H new ATOM 0 HG13 VAL A 64 5.749 -0.903 5.749 1.00 0.86 H new ATOM 0 HG21 VAL A 64 3.528 -2.879 5.035 1.00 0.77 H new ATOM 0 HG22 VAL A 64 3.650 -1.193 4.478 1.00 0.77 H new ATOM 0 HG23 VAL A 64 3.486 -2.512 3.294 1.00 0.77 H new ATOM 1024 N ASP A 65 8.163 -0.421 3.549 1.00 0.64 N ATOM 1025 CA ASP A 65 9.567 -0.078 3.449 1.00 0.81 C ATOM 1026 C ASP A 65 10.160 -0.433 2.084 1.00 0.86 C ATOM 1027 O ASP A 65 11.200 -1.080 1.994 1.00 1.68 O ATOM 1028 CB ASP A 65 10.353 -0.617 4.658 1.00 0.99 C ATOM 1029 CG ASP A 65 11.097 0.520 5.309 1.00 1.80 C ATOM 1030 OD1 ASP A 65 12.176 0.900 4.807 1.00 2.76 O ATOM 1031 OD2 ASP A 65 10.516 1.091 6.256 1.00 2.76 O ATOM 0 H ASP A 65 7.645 0.273 4.088 1.00 0.64 H new ATOM 0 HA ASP A 65 9.661 1.007 3.499 1.00 0.81 H new ATOM 0 HB2 ASP A 65 9.673 -1.079 5.373 1.00 0.99 H new ATOM 0 HB3 ASP A 65 11.052 -1.390 4.338 1.00 0.99 H new ATOM 1036 N GLN A 66 9.485 -0.020 1.009 1.00 1.14 N ATOM 1037 CA GLN A 66 9.926 -0.204 -0.371 1.00 1.15 C ATOM 1038 C GLN A 66 9.801 -1.654 -0.876 1.00 1.06 C ATOM 1039 O GLN A 66 10.033 -1.896 -2.062 1.00 1.30 O ATOM 1040 CB GLN A 66 11.357 0.331 -0.541 1.00 1.34 C ATOM 1041 CG GLN A 66 11.663 0.838 -1.950 1.00 2.44 C ATOM 1042 CD GLN A 66 13.149 1.114 -2.111 1.00 2.58 C ATOM 1043 OE1 GLN A 66 13.585 2.260 -2.108 1.00 3.42 O ATOM 1044 NE2 GLN A 66 13.943 0.067 -2.262 1.00 2.85 N ATOM 0 H GLN A 66 8.591 0.466 1.079 1.00 1.14 H new ATOM 0 HA GLN A 66 9.248 0.374 -0.998 1.00 1.15 H new ATOM 0 HB2 GLN A 66 11.519 1.141 0.170 1.00 1.34 H new ATOM 0 HB3 GLN A 66 12.063 -0.460 -0.288 1.00 1.34 H new ATOM 0 HG2 GLN A 66 11.344 0.099 -2.685 1.00 2.44 H new ATOM 0 HG3 GLN A 66 11.096 1.748 -2.146 1.00 2.44 H new ATOM 0 HE21 GLN A 66 13.551 -0.875 -2.260 1.00 2.85 H new ATOM 0 HE22 GLN A 66 14.947 0.201 -2.380 1.00 2.85 H new ATOM 1053 N GLN A 67 9.422 -2.620 -0.038 1.00 0.88 N ATOM 1054 CA GLN A 67 9.125 -3.984 -0.429 1.00 0.91 C ATOM 1055 C GLN A 67 7.639 -4.021 -0.774 1.00 0.69 C ATOM 1056 O GLN A 67 6.811 -3.469 -0.056 1.00 0.73 O ATOM 1057 CB GLN A 67 9.473 -4.958 0.715 1.00 1.05 C ATOM 1058 CG GLN A 67 8.667 -6.260 0.614 1.00 1.22 C ATOM 1059 CD GLN A 67 9.162 -7.376 1.524 1.00 1.40 C ATOM 1060 OE1 GLN A 67 10.361 -7.537 1.750 1.00 2.61 O ATOM 1061 NE2 GLN A 67 8.254 -8.215 1.999 1.00 1.58 N ATOM 0 H GLN A 67 9.312 -2.461 0.964 1.00 0.88 H new ATOM 0 HA GLN A 67 9.719 -4.296 -1.288 1.00 0.91 H new ATOM 0 HB2 GLN A 67 10.539 -5.186 0.688 1.00 1.05 H new ATOM 0 HB3 GLN A 67 9.274 -4.480 1.674 1.00 1.05 H new ATOM 0 HG2 GLN A 67 7.625 -6.048 0.853 1.00 1.22 H new ATOM 0 HG3 GLN A 67 8.693 -6.610 -0.418 1.00 1.22 H new ATOM 0 HE21 GLN A 67 7.265 -8.063 1.800 1.00 1.58 H new ATOM 0 HE22 GLN A 67 8.543 -9.013 2.564 1.00 1.58 H new ATOM 1070 N HIS A 68 7.301 -4.674 -1.875 1.00 0.60 N ATOM 1071 CA HIS A 68 5.920 -4.953 -2.236 1.00 0.60 C ATOM 1072 C HIS A 68 5.260 -5.806 -1.161 1.00 0.60 C ATOM 1073 O HIS A 68 5.831 -6.817 -0.747 1.00 0.79 O ATOM 1074 CB HIS A 68 5.893 -5.724 -3.554 1.00 0.79 C ATOM 1075 CG HIS A 68 4.510 -6.144 -3.962 1.00 0.85 C ATOM 1076 ND1 HIS A 68 4.054 -7.437 -4.072 1.00 0.99 N ATOM 1077 CD2 HIS A 68 3.463 -5.304 -4.225 1.00 0.86 C ATOM 1078 CE1 HIS A 68 2.759 -7.372 -4.408 1.00 0.98 C ATOM 1079 NE2 HIS A 68 2.355 -6.100 -4.516 1.00 0.95 N ATOM 0 H HIS A 68 7.982 -5.027 -2.547 1.00 0.60 H new ATOM 0 HA HIS A 68 5.382 -4.010 -2.334 1.00 0.60 H new ATOM 0 HB2 HIS A 68 6.325 -5.104 -4.340 1.00 0.79 H new ATOM 0 HB3 HIS A 68 6.523 -6.609 -3.464 1.00 0.79 H new ATOM 0 HD1 HIS A 68 4.600 -8.286 -3.925 1.00 0.99 H new ATOM 0 HD2 HIS A 68 3.489 -4.224 -4.210 1.00 0.86 H new ATOM 0 HE1 HIS A 68 2.125 -8.231 -4.570 1.00 0.98 H new ATOM 1087 N ILE A 69 4.038 -5.444 -0.779 1.00 0.66 N ATOM 1088 CA ILE A 69 3.149 -6.338 -0.064 1.00 0.79 C ATOM 1089 C ILE A 69 1.943 -6.621 -0.970 1.00 0.73 C ATOM 1090 O ILE A 69 1.692 -7.772 -1.328 1.00 0.84 O ATOM 1091 CB ILE A 69 2.745 -5.738 1.293 1.00 0.92 C ATOM 1092 CG1 ILE A 69 3.896 -5.152 2.140 1.00 0.82 C ATOM 1093 CG2 ILE A 69 2.016 -6.828 2.073 1.00 1.32 C ATOM 1094 CD1 ILE A 69 4.902 -6.151 2.729 1.00 0.88 C ATOM 0 H ILE A 69 3.642 -4.522 -0.959 1.00 0.66 H new ATOM 0 HA ILE A 69 3.647 -7.280 0.166 1.00 0.79 H new ATOM 0 HB ILE A 69 2.114 -4.875 1.082 1.00 0.92 H new ATOM 0 HG12 ILE A 69 4.445 -4.442 1.522 1.00 0.82 H new ATOM 0 HG13 ILE A 69 3.458 -4.586 2.962 1.00 0.82 H new ATOM 0 HG21 ILE A 69 1.713 -6.439 3.045 1.00 1.32 H new ATOM 0 HG22 ILE A 69 1.133 -7.145 1.517 1.00 1.32 H new ATOM 0 HG23 ILE A 69 2.681 -7.680 2.215 1.00 1.32 H new ATOM 0 HD11 ILE A 69 5.658 -5.612 3.301 1.00 0.88 H new ATOM 0 HD12 ILE A 69 4.381 -6.849 3.384 1.00 0.88 H new ATOM 0 HD13 ILE A 69 5.383 -6.702 1.921 1.00 0.88 H new ATOM 1106 N GLY A 70 1.223 -5.570 -1.370 1.00 0.66 N ATOM 1107 CA GLY A 70 0.061 -5.675 -2.243 1.00 0.70 C ATOM 1108 C GLY A 70 -1.166 -4.989 -1.650 1.00 0.70 C ATOM 1109 O GLY A 70 -1.084 -3.843 -1.212 1.00 0.96 O ATOM 0 H GLY A 70 1.437 -4.612 -1.091 1.00 0.66 H new ATOM 0 HA2 GLY A 70 0.293 -5.229 -3.210 1.00 0.70 H new ATOM 0 HA3 GLY A 70 -0.163 -6.726 -2.422 1.00 0.70 H new ATOM 1113 N GLY A 71 -2.314 -5.661 -1.687 1.00 0.83 N ATOM 1114 CA GLY A 71 -3.610 -5.064 -1.411 1.00 0.93 C ATOM 1115 C GLY A 71 -3.813 -4.834 0.078 1.00 0.67 C ATOM 1116 O GLY A 71 -2.993 -5.243 0.893 1.00 0.70 O ATOM 0 H GLY A 71 -2.366 -6.654 -1.914 1.00 0.83 H new ATOM 0 HA2 GLY A 71 -3.695 -4.116 -1.941 1.00 0.93 H new ATOM 0 HA3 GLY A 71 -4.399 -5.713 -1.791 1.00 0.93 H new ATOM 1120 N TYR A 72 -4.940 -4.220 0.455 1.00 0.59 N ATOM 1121 CA TYR A 72 -5.385 -4.198 1.845 1.00 0.59 C ATOM 1122 C TYR A 72 -5.242 -5.576 2.486 1.00 0.62 C ATOM 1123 O TYR A 72 -4.743 -5.648 3.598 1.00 0.62 O ATOM 1124 CB TYR A 72 -6.846 -3.718 1.981 1.00 0.64 C ATOM 1125 CG TYR A 72 -7.535 -4.184 3.251 1.00 0.72 C ATOM 1126 CD1 TYR A 72 -7.444 -3.434 4.438 1.00 1.35 C ATOM 1127 CD2 TYR A 72 -8.219 -5.415 3.259 1.00 1.44 C ATOM 1128 CE1 TYR A 72 -8.075 -3.892 5.609 1.00 1.36 C ATOM 1129 CE2 TYR A 72 -8.835 -5.874 4.431 1.00 1.53 C ATOM 1130 CZ TYR A 72 -8.764 -5.115 5.609 1.00 0.92 C ATOM 1131 OH TYR A 72 -9.508 -5.459 6.694 1.00 1.01 O ATOM 0 H TYR A 72 -5.560 -3.731 -0.190 1.00 0.59 H new ATOM 0 HA TYR A 72 -4.743 -3.487 2.365 1.00 0.59 H new ATOM 0 HB2 TYR A 72 -6.864 -2.629 1.949 1.00 0.64 H new ATOM 0 HB3 TYR A 72 -7.415 -4.071 1.121 1.00 0.64 H new ATOM 0 HD1 TYR A 72 -6.890 -2.507 4.450 1.00 1.35 H new ATOM 0 HD2 TYR A 72 -8.269 -6.008 2.358 1.00 1.44 H new ATOM 0 HE1 TYR A 72 -8.029 -3.300 6.511 1.00 1.36 H new ATOM 0 HE2 TYR A 72 -9.366 -6.815 4.428 1.00 1.53 H new ATOM 0 HH TYR A 72 -9.924 -6.333 6.541 1.00 1.01 H new ATOM 1141 N THR A 73 -5.695 -6.649 1.846 1.00 0.71 N ATOM 1142 CA THR A 73 -5.596 -7.976 2.436 1.00 0.81 C ATOM 1143 C THR A 73 -4.158 -8.289 2.841 1.00 0.81 C ATOM 1144 O THR A 73 -3.888 -8.802 3.923 1.00 0.80 O ATOM 1145 CB THR A 73 -6.080 -9.001 1.406 1.00 1.16 C ATOM 1146 OG1 THR A 73 -5.539 -8.731 0.119 1.00 2.24 O ATOM 1147 CG2 THR A 73 -7.598 -8.982 1.315 1.00 1.13 C ATOM 0 H THR A 73 -6.131 -6.625 0.924 1.00 0.71 H new ATOM 0 HA THR A 73 -6.213 -8.017 3.334 1.00 0.81 H new ATOM 0 HB THR A 73 -5.740 -9.983 1.735 1.00 1.16 H new ATOM 0 HG1 THR A 73 -4.653 -9.143 0.043 1.00 2.24 H new ATOM 0 HG21 THR A 73 -7.928 -9.715 0.579 1.00 1.13 H new ATOM 0 HG22 THR A 73 -8.024 -9.227 2.288 1.00 1.13 H new ATOM 0 HG23 THR A 73 -7.932 -7.989 1.013 1.00 1.13 H new ATOM 1155 N ASP A 74 -3.243 -7.992 1.929 1.00 0.88 N ATOM 1156 CA ASP A 74 -1.868 -8.453 1.943 1.00 0.86 C ATOM 1157 C ASP A 74 -1.108 -7.609 2.951 1.00 0.87 C ATOM 1158 O ASP A 74 -0.330 -8.105 3.761 1.00 0.90 O ATOM 1159 CB ASP A 74 -1.293 -8.325 0.524 1.00 0.91 C ATOM 1160 CG ASP A 74 -2.220 -8.912 -0.519 1.00 1.09 C ATOM 1161 OD1 ASP A 74 -3.005 -9.825 -0.187 1.00 2.39 O ATOM 1162 OD2 ASP A 74 -2.262 -8.402 -1.653 1.00 1.48 O ATOM 0 H ASP A 74 -3.451 -7.398 1.126 1.00 0.88 H new ATOM 0 HA ASP A 74 -1.788 -9.499 2.238 1.00 0.86 H new ATOM 0 HB2 ASP A 74 -1.114 -7.274 0.299 1.00 0.91 H new ATOM 0 HB3 ASP A 74 -0.328 -8.830 0.477 1.00 0.91 H new ATOM 1167 N PHE A 75 -1.362 -6.309 2.908 1.00 0.90 N ATOM 1168 CA PHE A 75 -0.915 -5.341 3.875 1.00 0.80 C ATOM 1169 C PHE A 75 -1.416 -5.735 5.268 1.00 0.81 C ATOM 1170 O PHE A 75 -0.639 -5.860 6.203 1.00 0.83 O ATOM 1171 CB PHE A 75 -1.509 -4.008 3.421 1.00 0.66 C ATOM 1172 CG PHE A 75 -1.262 -2.833 4.324 1.00 0.59 C ATOM 1173 CD1 PHE A 75 -0.106 -2.733 5.126 1.00 1.76 C ATOM 1174 CD2 PHE A 75 -2.249 -1.842 4.386 1.00 1.70 C ATOM 1175 CE1 PHE A 75 -0.024 -1.726 6.101 1.00 1.67 C ATOM 1176 CE2 PHE A 75 -2.137 -0.817 5.324 1.00 1.80 C ATOM 1177 CZ PHE A 75 -1.081 -0.814 6.242 1.00 0.75 C ATOM 0 H PHE A 75 -1.912 -5.890 2.158 1.00 0.90 H new ATOM 0 HA PHE A 75 0.171 -5.280 3.938 1.00 0.80 H new ATOM 0 HB2 PHE A 75 -1.110 -3.773 2.435 1.00 0.66 H new ATOM 0 HB3 PHE A 75 -2.586 -4.133 3.307 1.00 0.66 H new ATOM 0 HD1 PHE A 75 0.711 -3.427 4.991 1.00 1.76 H new ATOM 0 HD2 PHE A 75 -3.092 -1.872 3.711 1.00 1.70 H new ATOM 0 HE1 PHE A 75 0.846 -1.654 6.737 1.00 1.67 H new ATOM 0 HE2 PHE A 75 -2.868 -0.022 5.342 1.00 1.80 H new ATOM 0 HZ PHE A 75 -1.079 -0.109 7.060 1.00 0.75 H new ATOM 1187 N ALA A 76 -2.717 -5.959 5.420 1.00 0.82 N ATOM 1188 CA ALA A 76 -3.331 -6.360 6.676 1.00 0.86 C ATOM 1189 C ALA A 76 -2.690 -7.652 7.178 1.00 0.86 C ATOM 1190 O ALA A 76 -2.483 -7.836 8.380 1.00 0.87 O ATOM 1191 CB ALA A 76 -4.843 -6.526 6.480 1.00 0.90 C ATOM 0 H ALA A 76 -3.386 -5.864 4.656 1.00 0.82 H new ATOM 0 HA ALA A 76 -3.167 -5.589 7.429 1.00 0.86 H new ATOM 0 HB1 ALA A 76 -5.301 -6.827 7.422 1.00 0.90 H new ATOM 0 HB2 ALA A 76 -5.274 -5.580 6.153 1.00 0.90 H new ATOM 0 HB3 ALA A 76 -5.030 -7.290 5.726 1.00 0.90 H new ATOM 1197 N ALA A 77 -2.405 -8.578 6.269 1.00 0.87 N ATOM 1198 CA ALA A 77 -1.660 -9.781 6.578 1.00 0.87 C ATOM 1199 C ALA A 77 -0.293 -9.398 7.156 1.00 0.86 C ATOM 1200 O ALA A 77 0.021 -9.798 8.272 1.00 0.92 O ATOM 1201 CB ALA A 77 -1.577 -10.667 5.333 1.00 0.89 C ATOM 0 H ALA A 77 -2.689 -8.509 5.292 1.00 0.87 H new ATOM 0 HA ALA A 77 -2.167 -10.370 7.342 1.00 0.87 H new ATOM 0 HB1 ALA A 77 -1.016 -11.572 5.567 1.00 0.89 H new ATOM 0 HB2 ALA A 77 -2.583 -10.937 5.011 1.00 0.89 H new ATOM 0 HB3 ALA A 77 -1.073 -10.124 4.533 1.00 0.89 H new ATOM 1207 N TRP A 78 0.477 -8.578 6.437 1.00 0.82 N ATOM 1208 CA TRP A 78 1.800 -8.128 6.856 1.00 0.84 C ATOM 1209 C TRP A 78 1.743 -7.542 8.268 1.00 0.82 C ATOM 1210 O TRP A 78 2.487 -7.973 9.148 1.00 0.83 O ATOM 1211 CB TRP A 78 2.359 -7.085 5.875 1.00 0.83 C ATOM 1212 CG TRP A 78 3.679 -6.503 6.278 1.00 0.88 C ATOM 1213 CD1 TRP A 78 4.892 -7.046 6.030 1.00 1.02 C ATOM 1214 CD2 TRP A 78 3.932 -5.323 7.097 1.00 0.89 C ATOM 1215 NE1 TRP A 78 5.871 -6.275 6.618 1.00 1.09 N ATOM 1216 CE2 TRP A 78 5.332 -5.228 7.332 1.00 1.03 C ATOM 1217 CE3 TRP A 78 3.118 -4.327 7.678 1.00 0.86 C ATOM 1218 CZ2 TRP A 78 5.889 -4.225 8.134 1.00 1.15 C ATOM 1219 CZ3 TRP A 78 3.665 -3.319 8.491 1.00 1.02 C ATOM 1220 CH2 TRP A 78 5.045 -3.284 8.744 1.00 1.15 C ATOM 0 H TRP A 78 0.191 -8.204 5.532 1.00 0.82 H new ATOM 0 HA TRP A 78 2.465 -8.991 6.859 1.00 0.84 H new ATOM 0 HB2 TRP A 78 2.464 -7.547 4.893 1.00 0.83 H new ATOM 0 HB3 TRP A 78 1.635 -6.276 5.772 1.00 0.83 H new ATOM 0 HD1 TRP A 78 5.067 -7.946 5.459 1.00 1.02 H new ATOM 0 HE1 TRP A 78 6.871 -6.457 6.535 1.00 1.09 H new ATOM 0 HE3 TRP A 78 2.054 -4.340 7.494 1.00 0.86 H new ATOM 0 HZ2 TRP A 78 6.958 -4.176 8.282 1.00 1.15 H new ATOM 0 HZ3 TRP A 78 3.020 -2.568 8.923 1.00 1.02 H new ATOM 0 HH2 TRP A 78 5.456 -2.536 9.406 1.00 1.15 H new ATOM 1231 N VAL A 79 0.865 -6.556 8.478 1.00 0.85 N ATOM 1232 CA VAL A 79 0.658 -5.889 9.756 1.00 0.90 C ATOM 1233 C VAL A 79 0.547 -6.950 10.839 1.00 0.98 C ATOM 1234 O VAL A 79 1.293 -6.937 11.815 1.00 1.05 O ATOM 1235 CB VAL A 79 -0.611 -5.013 9.707 1.00 0.85 C ATOM 1236 CG1 VAL A 79 -1.041 -4.521 11.097 1.00 0.94 C ATOM 1237 CG2 VAL A 79 -0.407 -3.780 8.819 1.00 0.83 C ATOM 0 H VAL A 79 0.264 -6.193 7.738 1.00 0.85 H new ATOM 0 HA VAL A 79 1.500 -5.232 9.976 1.00 0.90 H new ATOM 0 HB VAL A 79 -1.390 -5.655 9.295 1.00 0.85 H new ATOM 0 HG11 VAL A 79 -1.939 -3.909 11.005 1.00 0.94 H new ATOM 0 HG12 VAL A 79 -1.250 -5.378 11.738 1.00 0.94 H new ATOM 0 HG13 VAL A 79 -0.240 -3.926 11.536 1.00 0.94 H new ATOM 0 HG21 VAL A 79 -1.320 -3.185 8.807 1.00 0.83 H new ATOM 0 HG22 VAL A 79 0.412 -3.179 9.214 1.00 0.83 H new ATOM 0 HG23 VAL A 79 -0.168 -4.098 7.804 1.00 0.83 H new ATOM 1247 N LYS A 80 -0.369 -7.894 10.651 1.00 0.99 N ATOM 1248 CA LYS A 80 -0.685 -8.873 11.672 1.00 1.10 C ATOM 1249 C LYS A 80 0.323 -10.031 11.708 1.00 1.09 C ATOM 1250 O LYS A 80 0.057 -11.050 12.344 1.00 1.50 O ATOM 1251 CB LYS A 80 -2.142 -9.309 11.491 1.00 1.34 C ATOM 1252 CG LYS A 80 -3.053 -8.070 11.625 1.00 2.46 C ATOM 1253 CD LYS A 80 -4.550 -8.370 11.508 1.00 2.85 C ATOM 1254 CE LYS A 80 -5.088 -8.437 10.076 1.00 3.48 C ATOM 1255 NZ LYS A 80 -4.445 -9.493 9.275 1.00 4.16 N ATOM 0 H LYS A 80 -0.907 -7.998 9.791 1.00 0.99 H new ATOM 0 HA LYS A 80 -0.590 -8.424 12.661 1.00 1.10 H new ATOM 0 HB2 LYS A 80 -2.278 -9.774 10.514 1.00 1.34 H new ATOM 0 HB3 LYS A 80 -2.408 -10.056 12.239 1.00 1.34 H new ATOM 0 HG2 LYS A 80 -2.864 -7.598 12.589 1.00 2.46 H new ATOM 0 HG3 LYS A 80 -2.778 -7.347 10.856 1.00 2.46 H new ATOM 0 HD2 LYS A 80 -4.754 -9.320 12.001 1.00 2.85 H new ATOM 0 HD3 LYS A 80 -5.102 -7.603 12.052 1.00 2.85 H new ATOM 0 HE2 LYS A 80 -6.163 -8.612 10.104 1.00 3.48 H new ATOM 0 HE3 LYS A 80 -4.935 -7.474 9.589 1.00 3.48 H new ATOM 0 HZ1 LYS A 80 -5.032 -9.703 8.442 1.00 4.16 H new ATOM 0 HZ2 LYS A 80 -3.506 -9.170 8.965 1.00 4.16 H new ATOM 0 HZ3 LYS A 80 -4.343 -10.352 9.852 1.00 4.16 H new ATOM 1269 N GLU A 81 1.475 -9.872 11.053 1.00 1.22 N ATOM 1270 CA GLU A 81 2.647 -10.727 11.158 1.00 1.30 C ATOM 1271 C GLU A 81 3.882 -9.892 11.528 1.00 1.32 C ATOM 1272 O GLU A 81 4.983 -10.438 11.603 1.00 1.59 O ATOM 1273 CB GLU A 81 2.866 -11.426 9.809 1.00 1.30 C ATOM 1274 CG GLU A 81 1.729 -12.408 9.500 1.00 1.75 C ATOM 1275 CD GLU A 81 1.740 -12.862 8.060 1.00 1.87 C ATOM 1276 OE1 GLU A 81 2.789 -12.741 7.387 1.00 2.39 O ATOM 1277 OE2 GLU A 81 0.668 -13.321 7.599 1.00 2.64 O ATOM 0 H GLU A 81 1.617 -9.100 10.401 1.00 1.22 H new ATOM 0 HA GLU A 81 2.492 -11.471 11.939 1.00 1.30 H new ATOM 0 HB2 GLU A 81 2.931 -10.680 9.017 1.00 1.30 H new ATOM 0 HB3 GLU A 81 3.816 -11.959 9.823 1.00 1.30 H new ATOM 0 HG2 GLU A 81 1.814 -13.276 10.153 1.00 1.75 H new ATOM 0 HG3 GLU A 81 0.773 -11.935 9.722 1.00 1.75 H new ATOM 1284 N ASN A 82 3.742 -8.576 11.724 1.00 1.38 N ATOM 1285 CA ASN A 82 4.862 -7.671 11.969 1.00 1.51 C ATOM 1286 C ASN A 82 4.565 -6.814 13.184 1.00 1.70 C ATOM 1287 O ASN A 82 5.300 -6.846 14.165 1.00 1.90 O ATOM 1288 CB ASN A 82 5.130 -6.767 10.755 1.00 1.49 C ATOM 1289 CG ASN A 82 5.933 -7.490 9.686 1.00 1.56 C ATOM 1290 OD1 ASN A 82 7.134 -7.265 9.547 1.00 2.19 O ATOM 1291 ND2 ASN A 82 5.300 -8.387 8.943 1.00 1.34 N ATOM 0 H ASN A 82 2.836 -8.108 11.716 1.00 1.38 H new ATOM 0 HA ASN A 82 5.753 -8.274 12.145 1.00 1.51 H new ATOM 0 HB2 ASN A 82 4.182 -6.431 10.334 1.00 1.49 H new ATOM 0 HB3 ASN A 82 5.670 -5.876 11.076 1.00 1.49 H new ATOM 0 HD21 ASN A 82 5.810 -8.912 8.233 1.00 1.34 H new ATOM 0 HD22 ASN A 82 4.303 -8.552 9.081 1.00 1.34 H new ATOM 1298 N LEU A 83 3.503 -6.021 13.108 1.00 1.73 N ATOM 1299 CA LEU A 83 3.142 -5.068 14.137 1.00 1.93 C ATOM 1300 C LEU A 83 2.287 -5.797 15.165 1.00 2.02 C ATOM 1301 O LEU A 83 2.788 -6.231 16.206 1.00 2.00 O ATOM 1302 CB LEU A 83 2.434 -3.854 13.510 1.00 1.93 C ATOM 1303 CG LEU A 83 3.164 -3.290 12.282 1.00 1.66 C ATOM 1304 CD1 LEU A 83 2.523 -1.955 11.895 1.00 2.06 C ATOM 1305 CD2 LEU A 83 4.649 -3.061 12.548 1.00 1.91 C ATOM 0 H LEU A 83 2.862 -6.026 12.315 1.00 1.73 H new ATOM 0 HA LEU A 83 4.023 -4.671 14.642 1.00 1.93 H new ATOM 0 HB2 LEU A 83 1.423 -4.141 13.222 1.00 1.93 H new ATOM 0 HB3 LEU A 83 2.341 -3.069 14.261 1.00 1.93 H new ATOM 0 HG LEU A 83 3.076 -4.021 11.478 1.00 1.66 H new ATOM 0 HD11 LEU A 83 3.034 -1.545 11.024 1.00 2.06 H new ATOM 0 HD12 LEU A 83 1.471 -2.112 11.658 1.00 2.06 H new ATOM 0 HD13 LEU A 83 2.608 -1.256 12.727 1.00 2.06 H new ATOM 0 HD21 LEU A 83 5.122 -2.662 11.651 1.00 1.91 H new ATOM 0 HD22 LEU A 83 4.767 -2.351 13.367 1.00 1.91 H new ATOM 0 HD23 LEU A 83 5.120 -4.006 12.817 1.00 1.91 H new ATOM 1317 N ASP A 84 1.010 -5.995 14.846 1.00 2.28 N ATOM 1318 CA ASP A 84 0.014 -6.643 15.684 1.00 2.49 C ATOM 1319 C ASP A 84 0.160 -8.150 15.486 1.00 2.38 C ATOM 1320 O ASP A 84 -0.768 -8.825 15.036 1.00 3.03 O ATOM 1321 CB ASP A 84 -1.379 -6.143 15.271 1.00 3.61 C ATOM 1322 CG ASP A 84 -1.518 -4.645 15.419 1.00 5.44 C ATOM 1323 OD1 ASP A 84 -1.928 -4.192 16.509 1.00 6.20 O ATOM 1324 OD2 ASP A 84 -1.285 -3.933 14.421 1.00 6.69 O ATOM 0 H ASP A 84 0.627 -5.691 13.951 1.00 2.28 H new ATOM 0 HA ASP A 84 0.150 -6.409 16.740 1.00 2.49 H new ATOM 0 HB2 ASP A 84 -1.571 -6.423 14.235 1.00 3.61 H new ATOM 0 HB3 ASP A 84 -2.136 -6.638 15.880 1.00 3.61 H new ATOM 1329 N ALA A 85 1.366 -8.645 15.743 1.00 3.12 N ATOM 1330 CA ALA A 85 1.837 -9.945 15.312 1.00 4.54 C ATOM 1331 C ALA A 85 1.454 -11.006 16.332 1.00 5.38 C ATOM 1332 O ALA A 85 2.267 -11.873 16.645 1.00 6.61 O ATOM 1333 CB ALA A 85 3.349 -9.859 15.115 1.00 5.69 C ATOM 1334 OXT ALA A 85 0.324 -11.008 16.816 1.00 5.55 O ATOM 0 H ALA A 85 2.064 -8.128 16.278 1.00 3.12 H new ATOM 0 HA ALA A 85 1.373 -10.233 14.369 1.00 4.54 H new ATOM 0 HB1 ALA A 85 3.729 -10.827 14.790 1.00 5.69 H new ATOM 0 HB2 ALA A 85 3.575 -9.108 14.358 1.00 5.69 H new ATOM 0 HB3 ALA A 85 3.823 -9.581 16.056 1.00 5.69 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -7.751 -3.964 -1.877 1.00 2.94 N HETATM 1342 CA1 GSH A 86 -8.448 -5.155 -2.267 1.00 1.35 C HETATM 1343 C1 GSH A 86 -8.457 -5.961 -0.974 1.00 1.86 C HETATM 1344 O11 GSH A 86 -7.419 -5.869 -0.324 1.00 2.52 O HETATM 1345 O12 GSH A 86 -9.532 -6.172 -0.420 1.00 2.89 O HETATM 1346 CB1 GSH A 86 -7.659 -5.891 -3.357 1.00 1.32 C HETATM 1347 CG1 GSH A 86 -8.492 -7.023 -3.981 1.00 2.14 C HETATM 1348 CD1 GSH A 86 -9.639 -6.552 -4.871 1.00 1.93 C HETATM 1349 OE1 GSH A 86 -10.690 -7.190 -4.945 1.00 2.27 O HETATM 1350 N2 GSH A 86 -9.457 -5.412 -5.533 1.00 1.72 N HETATM 1351 CA2 GSH A 86 -10.437 -4.744 -6.379 1.00 1.65 C HETATM 1352 C2 GSH A 86 -9.633 -3.861 -7.313 1.00 1.48 C HETATM 1353 O2 GSH A 86 -8.674 -3.265 -6.826 1.00 1.75 O HETATM 1354 CB2 GSH A 86 -11.315 -3.853 -5.507 1.00 2.37 C HETATM 1355 SG2 GSH A 86 -12.596 -2.990 -6.422 1.00 1.52 S HETATM 1356 N3 GSH A 86 -9.927 -3.789 -8.609 1.00 1.59 N HETATM 1357 CA3 GSH A 86 -9.100 -2.998 -9.505 1.00 2.15 C HETATM 1358 C3 GSH A 86 -9.453 -3.266 -10.956 1.00 2.36 C HETATM 1359 O31 GSH A 86 -9.783 -4.404 -11.280 1.00 3.09 O HETATM 1360 O32 GSH A 86 -9.748 -2.315 -11.670 1.00 2.93 O HETATM 0 HN12 GSH A 86 -7.591 -3.221 -2.557 1.00 2.94 H new HETATM 0 HN11 GSH A 86 -7.416 -3.860 -0.919 1.00 2.94 H new HETATM 0 HG13 GSH A 86 -7.832 -7.661 -4.569 1.00 2.14 H new HETATM 0 HG12 GSH A 86 -8.900 -7.640 -3.180 1.00 2.14 H new HETATM 0 HB23 GSH A 86 -11.781 -4.462 -4.733 1.00 2.37 H new HETATM 0 HB22 GSH A 86 -10.686 -3.121 -5.001 1.00 2.37 H new HETATM 0 HB13 GSH A 86 -7.361 -5.185 -4.133 1.00 1.32 H new HETATM 0 HB12 GSH A 86 -6.744 -6.302 -2.932 1.00 1.32 H new HETATM 0 HA32 GSH A 86 -9.232 -1.938 -9.286 1.00 2.15 H new HETATM 0 HA31 GSH A 86 -8.049 -3.231 -9.335 1.00 2.15 H new HETATM 0 HN3 GSH A 86 -10.736 -4.291 -8.975 1.00 1.59 H new HETATM 0 HN2 GSH A 86 -8.546 -4.964 -5.439 1.00 1.72 H new HETATM 0 HA2 GSH A 86 -11.066 -5.454 -6.917 1.00 1.65 H new HETATM 0 HA1 GSH A 86 -9.442 -4.977 -2.677 1.00 1.35 H new