USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=15 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 18 LYS NZ :NH3+ -123:sc= 2.08 (180deg=0.407) USER MOD Set 1.2: A 33 TYR OH : rot -14:sc= 2.17 USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.368 USER MOD Set 2.2: A 73 THR OG1 : rot 150:sc= 1.47 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 3 THR OG1 : rot 129:sc= 0.378 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -98:sc= 1.16 USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= 1.31 (180deg=1.15) USER MOD Single : A 25 SER OG : rot -2:sc= 1.21 USER MOD Single : A 26 ASN : amide:sc= -0.215 K(o=-0.21,f=-0.86) USER MOD Single : A 32 GLN : amide:sc= 0.664 K(o=0.66,f=-0.00069) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -104:sc= 1.2 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0226 USER MOD Single : A 45 LYS NZ :NH3+ -158:sc= 1.15 (180deg=0.44) USER MOD Single : A 49 GLN : amide:sc= -0.369 X(o=-0.37,f=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 29:sc= 0.179 USER MOD Single : A 61 GLN : amide:sc= -0.545 K(o=-0.54,f=-4.5!) USER MOD Single : A 66 GLN : amide:sc= -0.7 X(o=-0.7,f=-0.89) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-0.89) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -166:sc= 1.13 (180deg=0.489) USER MOD Single : A 82 ASN : amide:sc= 0.577 K(o=0.58,f=-0.099) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.325 2.895 9.686 1.00 2.44 N ATOM 2 CA MET A 1 10.139 2.132 9.289 1.00 1.67 C ATOM 3 C MET A 1 9.211 3.030 8.461 1.00 1.41 C ATOM 4 O MET A 1 8.918 4.146 8.898 1.00 1.98 O ATOM 5 CB MET A 1 9.466 1.625 10.567 1.00 2.27 C ATOM 6 CG MET A 1 8.777 0.282 10.403 1.00 1.71 C ATOM 7 SD MET A 1 8.540 -0.542 11.986 1.00 2.68 S ATOM 8 CE MET A 1 8.034 -2.167 11.432 1.00 2.63 C ATOM 0 H1 MET A 1 11.956 2.288 10.248 1.00 2.44 H new ATOM 0 H2 MET A 1 11.827 3.224 8.836 1.00 2.44 H new ATOM 0 H3 MET A 1 11.035 3.715 10.256 1.00 2.44 H new ATOM 0 HA MET A 1 10.398 1.277 8.665 1.00 1.67 H new ATOM 0 HB2 MET A 1 10.215 1.545 11.354 1.00 2.27 H new ATOM 0 HB3 MET A 1 8.733 2.361 10.898 1.00 2.27 H new ATOM 0 HG2 MET A 1 7.811 0.425 9.919 1.00 1.71 H new ATOM 0 HG3 MET A 1 9.371 -0.354 9.747 1.00 1.71 H new ATOM 0 HE1 MET A 1 7.847 -2.804 12.296 1.00 2.63 H new ATOM 0 HE2 MET A 1 7.123 -2.082 10.840 1.00 2.63 H new ATOM 0 HE3 MET A 1 8.824 -2.606 10.822 1.00 2.63 H new ATOM 20 N GLN A 2 8.752 2.607 7.279 1.00 0.81 N ATOM 21 CA GLN A 2 7.902 3.446 6.430 1.00 0.64 C ATOM 22 C GLN A 2 6.968 2.606 5.567 1.00 0.58 C ATOM 23 O GLN A 2 7.186 1.410 5.382 1.00 0.92 O ATOM 24 CB GLN A 2 8.760 4.391 5.578 1.00 0.73 C ATOM 25 CG GLN A 2 8.002 5.658 5.162 1.00 1.00 C ATOM 26 CD GLN A 2 8.888 6.633 4.403 1.00 1.70 C ATOM 27 OE1 GLN A 2 9.954 6.276 3.909 1.00 2.96 O ATOM 28 NE2 GLN A 2 8.448 7.868 4.255 1.00 1.86 N ATOM 0 H GLN A 2 8.956 1.687 6.888 1.00 0.81 H new ATOM 0 HA GLN A 2 7.272 4.054 7.079 1.00 0.64 H new ATOM 0 HB2 GLN A 2 9.651 4.672 6.139 1.00 0.73 H new ATOM 0 HB3 GLN A 2 9.098 3.864 4.686 1.00 0.73 H new ATOM 0 HG2 GLN A 2 7.151 5.382 4.539 1.00 1.00 H new ATOM 0 HG3 GLN A 2 7.602 6.148 6.050 1.00 1.00 H new ATOM 0 HE21 GLN A 2 7.560 8.147 4.673 1.00 1.86 H new ATOM 0 HE22 GLN A 2 8.996 8.544 3.723 1.00 1.86 H new ATOM 37 N THR A 3 5.907 3.231 5.061 1.00 0.69 N ATOM 38 CA THR A 3 4.880 2.575 4.273 1.00 0.62 C ATOM 39 C THR A 3 4.361 3.537 3.193 1.00 0.59 C ATOM 40 O THR A 3 3.647 4.489 3.495 1.00 1.01 O ATOM 41 CB THR A 3 3.805 2.099 5.259 1.00 0.76 C ATOM 42 OG1 THR A 3 4.401 1.280 6.254 1.00 1.04 O ATOM 43 CG2 THR A 3 2.690 1.311 4.580 1.00 0.92 C ATOM 0 H THR A 3 5.739 4.228 5.193 1.00 0.69 H new ATOM 0 HA THR A 3 5.253 1.708 3.728 1.00 0.62 H new ATOM 0 HB THR A 3 3.362 2.992 5.700 1.00 0.76 H new ATOM 0 HG1 THR A 3 4.140 1.602 7.142 1.00 1.04 H new ATOM 0 HG21 THR A 3 1.958 1.000 5.326 1.00 0.92 H new ATOM 0 HG22 THR A 3 2.203 1.939 3.834 1.00 0.92 H new ATOM 0 HG23 THR A 3 3.110 0.430 4.095 1.00 0.92 H new ATOM 51 N VAL A 4 4.736 3.335 1.932 1.00 0.52 N ATOM 52 CA VAL A 4 4.244 4.162 0.835 1.00 0.50 C ATOM 53 C VAL A 4 3.019 3.460 0.243 1.00 0.49 C ATOM 54 O VAL A 4 3.077 2.248 0.055 1.00 0.53 O ATOM 55 CB VAL A 4 5.359 4.385 -0.201 1.00 0.71 C ATOM 56 CG1 VAL A 4 4.867 5.330 -1.302 1.00 0.91 C ATOM 57 CG2 VAL A 4 6.595 5.023 0.452 1.00 0.89 C ATOM 0 H VAL A 4 5.383 2.601 1.644 1.00 0.52 H new ATOM 0 HA VAL A 4 3.949 5.152 1.182 1.00 0.50 H new ATOM 0 HB VAL A 4 5.624 3.413 -0.617 1.00 0.71 H new ATOM 0 HG11 VAL A 4 5.662 5.483 -2.032 1.00 0.91 H new ATOM 0 HG12 VAL A 4 4.000 4.892 -1.796 1.00 0.91 H new ATOM 0 HG13 VAL A 4 4.589 6.288 -0.862 1.00 0.91 H new ATOM 0 HG21 VAL A 4 7.369 5.170 -0.301 1.00 0.89 H new ATOM 0 HG22 VAL A 4 6.322 5.985 0.885 1.00 0.89 H new ATOM 0 HG23 VAL A 4 6.972 4.366 1.236 1.00 0.89 H new ATOM 67 N ILE A 5 1.933 4.178 -0.060 1.00 0.61 N ATOM 68 CA ILE A 5 0.777 3.640 -0.771 1.00 0.51 C ATOM 69 C ILE A 5 0.982 4.090 -2.199 1.00 0.43 C ATOM 70 O ILE A 5 1.072 5.290 -2.408 1.00 0.59 O ATOM 71 CB ILE A 5 -0.564 4.243 -0.293 1.00 0.67 C ATOM 72 CG1 ILE A 5 -0.848 4.119 1.209 1.00 1.12 C ATOM 73 CG2 ILE A 5 -1.744 3.682 -1.115 1.00 0.75 C ATOM 74 CD1 ILE A 5 -1.892 5.155 1.618 1.00 2.11 C ATOM 0 H ILE A 5 1.834 5.163 0.187 1.00 0.61 H new ATOM 0 HA ILE A 5 0.716 2.562 -0.619 1.00 0.51 H new ATOM 0 HB ILE A 5 -0.458 5.313 -0.470 1.00 0.67 H new ATOM 0 HG12 ILE A 5 -1.206 3.116 1.440 1.00 1.12 H new ATOM 0 HG13 ILE A 5 0.070 4.269 1.777 1.00 1.12 H new ATOM 0 HG21 ILE A 5 -2.676 4.121 -0.760 1.00 0.75 H new ATOM 0 HG22 ILE A 5 -1.604 3.929 -2.167 1.00 0.75 H new ATOM 0 HG23 ILE A 5 -1.786 2.599 -0.999 1.00 0.75 H new ATOM 0 HD11 ILE A 5 -2.094 5.067 2.686 1.00 2.11 H new ATOM 0 HD12 ILE A 5 -1.517 6.155 1.401 1.00 2.11 H new ATOM 0 HD13 ILE A 5 -2.812 4.984 1.060 1.00 2.11 H new ATOM 86 N PHE A 6 1.007 3.193 -3.171 1.00 0.50 N ATOM 87 CA PHE A 6 0.910 3.562 -4.562 1.00 0.53 C ATOM 88 C PHE A 6 -0.527 3.255 -4.973 1.00 0.84 C ATOM 89 O PHE A 6 -0.855 2.088 -5.151 1.00 1.18 O ATOM 90 CB PHE A 6 1.916 2.718 -5.342 1.00 0.62 C ATOM 91 CG PHE A 6 3.290 3.340 -5.462 1.00 0.73 C ATOM 92 CD1 PHE A 6 4.184 3.279 -4.377 1.00 1.43 C ATOM 93 CD2 PHE A 6 3.700 3.933 -6.671 1.00 1.28 C ATOM 94 CE1 PHE A 6 5.468 3.838 -4.492 1.00 1.73 C ATOM 95 CE2 PHE A 6 4.996 4.454 -6.799 1.00 1.54 C ATOM 96 CZ PHE A 6 5.865 4.441 -5.697 1.00 1.49 C ATOM 0 H PHE A 6 1.095 2.189 -3.011 1.00 0.50 H new ATOM 0 HA PHE A 6 1.134 4.611 -4.754 1.00 0.53 H new ATOM 0 HB2 PHE A 6 2.011 1.746 -4.857 1.00 0.62 H new ATOM 0 HB3 PHE A 6 1.523 2.538 -6.343 1.00 0.62 H new ATOM 0 HD1 PHE A 6 3.883 2.802 -3.456 1.00 1.43 H new ATOM 0 HD2 PHE A 6 3.014 3.987 -7.503 1.00 1.28 H new ATOM 0 HE1 PHE A 6 6.149 3.804 -3.655 1.00 1.73 H new ATOM 0 HE2 PHE A 6 5.324 4.864 -7.743 1.00 1.54 H new ATOM 0 HZ PHE A 6 6.841 4.896 -5.776 1.00 1.49 H new ATOM 106 N GLY A 7 -1.408 4.249 -5.075 1.00 1.14 N ATOM 107 CA GLY A 7 -2.824 4.020 -5.370 1.00 1.74 C ATOM 108 C GLY A 7 -3.356 5.016 -6.390 1.00 1.05 C ATOM 109 O GLY A 7 -2.756 6.071 -6.574 1.00 2.42 O ATOM 0 H GLY A 7 -1.163 5.232 -4.956 1.00 1.14 H new ATOM 0 HA2 GLY A 7 -2.957 3.006 -5.748 1.00 1.74 H new ATOM 0 HA3 GLY A 7 -3.404 4.096 -4.450 1.00 1.74 H new ATOM 113 N ARG A 8 -4.461 4.693 -7.074 1.00 1.36 N ATOM 114 CA ARG A 8 -5.089 5.626 -8.007 1.00 2.57 C ATOM 115 C ARG A 8 -6.053 6.534 -7.272 1.00 2.62 C ATOM 116 O ARG A 8 -5.927 7.759 -7.298 1.00 3.97 O ATOM 117 CB ARG A 8 -5.723 4.913 -9.215 1.00 3.96 C ATOM 118 CG ARG A 8 -5.910 5.910 -10.371 1.00 5.48 C ATOM 119 CD ARG A 8 -6.394 5.223 -11.659 1.00 6.60 C ATOM 120 NE ARG A 8 -6.260 6.094 -12.845 1.00 7.93 N ATOM 121 CZ ARG A 8 -5.101 6.550 -13.348 1.00 8.73 C ATOM 122 NH1 ARG A 8 -3.954 6.016 -12.931 1.00 8.62 N ATOM 123 NH2 ARG A 8 -5.100 7.542 -14.238 1.00 10.02 N ATOM 0 H ARG A 8 -4.935 3.793 -6.996 1.00 1.36 H new ATOM 0 HA ARG A 8 -4.310 6.258 -8.434 1.00 2.57 H new ATOM 0 HB2 ARG A 8 -5.088 4.086 -9.535 1.00 3.96 H new ATOM 0 HB3 ARG A 8 -6.685 4.485 -8.932 1.00 3.96 H new ATOM 0 HG2 ARG A 8 -6.629 6.674 -10.077 1.00 5.48 H new ATOM 0 HG3 ARG A 8 -4.966 6.419 -10.566 1.00 5.48 H new ATOM 0 HD2 ARG A 8 -5.823 4.308 -11.817 1.00 6.60 H new ATOM 0 HD3 ARG A 8 -7.438 4.931 -11.542 1.00 6.60 H new ATOM 0 HE ARG A 8 -7.118 6.372 -13.321 1.00 7.93 H new ATOM 0 HH11 ARG A 8 -3.962 5.269 -12.237 1.00 8.62 H new ATOM 0 HH12 ARG A 8 -3.068 6.354 -13.306 1.00 8.62 H new ATOM 0 HH21 ARG A 8 -5.981 7.958 -14.539 1.00 10.02 H new ATOM 0 HH22 ARG A 8 -4.218 7.886 -14.618 1.00 10.02 H new ATOM 137 N SER A 9 -6.984 5.856 -6.625 1.00 2.07 N ATOM 138 CA SER A 9 -8.173 6.304 -5.905 1.00 2.49 C ATOM 139 C SER A 9 -9.375 5.488 -6.388 1.00 2.05 C ATOM 140 O SER A 9 -9.435 5.093 -7.555 1.00 2.68 O ATOM 141 CB SER A 9 -8.403 7.822 -6.036 1.00 3.63 C ATOM 142 OG SER A 9 -9.630 8.251 -5.474 1.00 4.11 O ATOM 0 H SER A 9 -6.917 4.839 -6.585 1.00 2.07 H new ATOM 0 HA SER A 9 -8.030 6.130 -4.839 1.00 2.49 H new ATOM 0 HB2 SER A 9 -7.583 8.350 -5.549 1.00 3.63 H new ATOM 0 HB3 SER A 9 -8.378 8.097 -7.090 1.00 3.63 H new ATOM 0 HG SER A 9 -9.720 9.221 -5.585 1.00 4.11 H new ATOM 148 N GLY A 10 -10.325 5.238 -5.489 1.00 2.21 N ATOM 149 CA GLY A 10 -11.560 4.530 -5.781 1.00 2.30 C ATOM 150 C GLY A 10 -11.479 3.053 -5.417 1.00 2.01 C ATOM 151 O GLY A 10 -10.425 2.583 -4.991 1.00 3.46 O ATOM 0 H GLY A 10 -10.251 5.531 -4.515 1.00 2.21 H new ATOM 0 HA2 GLY A 10 -12.380 4.993 -5.232 1.00 2.30 H new ATOM 0 HA3 GLY A 10 -11.791 4.628 -6.842 1.00 2.30 H new ATOM 155 N CYS A 11 -12.590 2.332 -5.589 1.00 1.22 N ATOM 156 CA CYS A 11 -12.798 0.956 -5.131 1.00 1.04 C ATOM 157 C CYS A 11 -12.624 0.833 -3.611 1.00 1.05 C ATOM 158 O CYS A 11 -11.493 0.700 -3.139 1.00 1.26 O ATOM 159 CB CYS A 11 -11.904 -0.031 -5.879 1.00 1.35 C ATOM 160 SG CYS A 11 -11.978 -1.708 -5.208 1.00 1.98 S ATOM 0 H CYS A 11 -13.405 2.708 -6.073 1.00 1.22 H new ATOM 0 HA CYS A 11 -13.831 0.695 -5.362 1.00 1.04 H new ATOM 0 HB2 CYS A 11 -12.197 -0.053 -6.929 1.00 1.35 H new ATOM 0 HB3 CYS A 11 -10.874 0.323 -5.843 1.00 1.35 H new ATOM 165 N PRO A 12 -13.708 0.884 -2.817 1.00 0.97 N ATOM 166 CA PRO A 12 -13.629 1.118 -1.381 1.00 0.99 C ATOM 167 C PRO A 12 -12.868 0.028 -0.615 1.00 0.91 C ATOM 168 O PRO A 12 -12.302 0.293 0.448 1.00 1.04 O ATOM 169 CB PRO A 12 -15.070 1.281 -0.890 1.00 1.09 C ATOM 170 CG PRO A 12 -15.908 0.606 -1.973 1.00 1.08 C ATOM 171 CD PRO A 12 -15.098 0.848 -3.242 1.00 1.00 C ATOM 0 HA PRO A 12 -13.042 2.016 -1.187 1.00 0.99 H new ATOM 0 HB2 PRO A 12 -15.217 0.808 0.081 1.00 1.09 H new ATOM 0 HB3 PRO A 12 -15.336 2.332 -0.776 1.00 1.09 H new ATOM 0 HG2 PRO A 12 -16.039 -0.458 -1.776 1.00 1.08 H new ATOM 0 HG3 PRO A 12 -16.904 1.043 -2.042 1.00 1.08 H new ATOM 0 HD2 PRO A 12 -15.265 0.055 -3.971 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -15.387 1.785 -3.719 1.00 1.00 H new ATOM 179 N TYR A 13 -12.852 -1.208 -1.113 1.00 0.91 N ATOM 180 CA TYR A 13 -12.016 -2.261 -0.543 1.00 0.97 C ATOM 181 C TYR A 13 -10.545 -1.885 -0.696 1.00 0.90 C ATOM 182 O TYR A 13 -9.777 -1.965 0.251 1.00 0.99 O ATOM 183 CB TYR A 13 -12.324 -3.592 -1.233 1.00 1.13 C ATOM 184 CG TYR A 13 -11.691 -4.809 -0.581 1.00 1.42 C ATOM 185 CD1 TYR A 13 -12.118 -5.213 0.700 1.00 1.96 C ATOM 186 CD2 TYR A 13 -10.843 -5.650 -1.324 1.00 3.03 C ATOM 187 CE1 TYR A 13 -11.828 -6.506 1.167 1.00 2.16 C ATOM 188 CE2 TYR A 13 -10.547 -6.939 -0.851 1.00 3.55 C ATOM 189 CZ TYR A 13 -11.094 -7.389 0.361 1.00 2.51 C ATOM 190 OH TYR A 13 -11.122 -8.728 0.615 1.00 3.08 O ATOM 0 H TYR A 13 -13.411 -1.504 -1.913 1.00 0.91 H new ATOM 0 HA TYR A 13 -12.231 -2.371 0.520 1.00 0.97 H new ATOM 0 HB2 TYR A 13 -13.405 -3.731 -1.257 1.00 1.13 H new ATOM 0 HB3 TYR A 13 -11.987 -3.535 -2.268 1.00 1.13 H new ATOM 0 HD1 TYR A 13 -12.670 -4.526 1.325 1.00 1.96 H new ATOM 0 HD2 TYR A 13 -10.420 -5.305 -2.256 1.00 3.03 H new ATOM 0 HE1 TYR A 13 -12.169 -6.819 2.143 1.00 2.16 H new ATOM 0 HE2 TYR A 13 -9.897 -7.586 -1.421 1.00 3.55 H new ATOM 0 HH TYR A 13 -10.560 -9.196 -0.037 1.00 3.08 H new ATOM 200 N SER A 14 -10.158 -1.386 -1.866 1.00 0.88 N ATOM 201 CA SER A 14 -8.802 -0.972 -2.134 1.00 0.89 C ATOM 202 C SER A 14 -8.470 0.196 -1.191 1.00 0.74 C ATOM 203 O SER A 14 -7.399 0.251 -0.594 1.00 0.78 O ATOM 204 CB SER A 14 -8.764 -0.568 -3.611 1.00 0.99 C ATOM 205 OG SER A 14 -8.783 0.833 -3.829 1.00 1.10 O ATOM 0 H SER A 14 -10.790 -1.260 -2.657 1.00 0.88 H new ATOM 0 HA SER A 14 -8.061 -1.752 -1.959 1.00 0.89 H new ATOM 0 HB2 SER A 14 -7.866 -0.984 -4.067 1.00 0.99 H new ATOM 0 HB3 SER A 14 -9.617 -1.016 -4.121 1.00 0.99 H new ATOM 0 HG SER A 14 -9.698 1.120 -4.030 1.00 1.10 H new ATOM 211 N VAL A 15 -9.414 1.134 -1.037 1.00 0.69 N ATOM 212 CA VAL A 15 -9.279 2.287 -0.151 1.00 0.64 C ATOM 213 C VAL A 15 -9.015 1.861 1.294 1.00 0.54 C ATOM 214 O VAL A 15 -8.377 2.607 2.034 1.00 0.46 O ATOM 215 CB VAL A 15 -10.527 3.185 -0.238 1.00 0.83 C ATOM 216 CG1 VAL A 15 -10.456 4.357 0.746 1.00 0.98 C ATOM 217 CG2 VAL A 15 -10.739 3.753 -1.647 1.00 0.97 C ATOM 0 H VAL A 15 -10.304 1.108 -1.534 1.00 0.69 H new ATOM 0 HA VAL A 15 -8.414 2.861 -0.484 1.00 0.64 H new ATOM 0 HB VAL A 15 -11.367 2.540 0.019 1.00 0.83 H new ATOM 0 HG11 VAL A 15 -11.355 4.966 0.652 1.00 0.98 H new ATOM 0 HG12 VAL A 15 -10.381 3.974 1.764 1.00 0.98 H new ATOM 0 HG13 VAL A 15 -9.580 4.967 0.523 1.00 0.98 H new ATOM 0 HG21 VAL A 15 -11.631 4.379 -1.656 1.00 0.97 H new ATOM 0 HG22 VAL A 15 -9.873 4.351 -1.932 1.00 0.97 H new ATOM 0 HG23 VAL A 15 -10.864 2.933 -2.355 1.00 0.97 H new ATOM 227 N ARG A 16 -9.456 0.673 1.721 1.00 0.68 N ATOM 228 CA ARG A 16 -9.114 0.208 3.059 1.00 0.73 C ATOM 229 C ARG A 16 -7.596 0.202 3.279 1.00 0.66 C ATOM 230 O ARG A 16 -7.149 0.204 4.416 1.00 0.74 O ATOM 231 CB ARG A 16 -9.694 -1.175 3.363 1.00 1.02 C ATOM 232 CG ARG A 16 -11.200 -1.176 3.605 1.00 1.11 C ATOM 233 CD ARG A 16 -11.469 -0.794 5.065 1.00 1.65 C ATOM 234 NE ARG A 16 -12.864 -0.391 5.279 1.00 2.34 N ATOM 235 CZ ARG A 16 -13.918 -1.217 5.253 1.00 3.19 C ATOM 236 NH1 ARG A 16 -13.724 -2.535 5.310 1.00 3.50 N ATOM 237 NH2 ARG A 16 -15.145 -0.710 5.134 1.00 4.72 N ATOM 0 H ARG A 16 -10.034 0.035 1.174 1.00 0.68 H new ATOM 0 HA ARG A 16 -9.567 0.917 3.753 1.00 0.73 H new ATOM 0 HB2 ARG A 16 -9.469 -1.843 2.531 1.00 1.02 H new ATOM 0 HB3 ARG A 16 -9.195 -1.582 4.242 1.00 1.02 H new ATOM 0 HG2 ARG A 16 -11.690 -0.470 2.934 1.00 1.11 H new ATOM 0 HG3 ARG A 16 -11.616 -2.161 3.390 1.00 1.11 H new ATOM 0 HD2 ARG A 16 -11.233 -1.640 5.711 1.00 1.65 H new ATOM 0 HD3 ARG A 16 -10.807 0.022 5.354 1.00 1.65 H new ATOM 0 HE ARG A 16 -13.045 0.596 5.462 1.00 2.34 H new ATOM 0 HH11 ARG A 16 -12.777 -2.909 5.373 1.00 3.50 H new ATOM 0 HH12 ARG A 16 -14.523 -3.169 5.291 1.00 3.50 H new ATOM 0 HH21 ARG A 16 -15.275 0.299 5.064 1.00 4.72 H new ATOM 0 HH22 ARG A 16 -15.954 -1.331 5.113 1.00 4.72 H new ATOM 251 N ALA A 17 -6.794 0.186 2.216 1.00 0.64 N ATOM 252 CA ALA A 17 -5.347 0.190 2.291 1.00 0.73 C ATOM 253 C ALA A 17 -4.889 1.536 2.854 1.00 0.61 C ATOM 254 O ALA A 17 -4.146 1.605 3.831 1.00 0.64 O ATOM 255 CB ALA A 17 -4.812 -0.057 0.877 1.00 0.84 C ATOM 0 H ALA A 17 -7.148 0.170 1.259 1.00 0.64 H new ATOM 0 HA ALA A 17 -4.966 -0.589 2.951 1.00 0.73 H new ATOM 0 HB1 ALA A 17 -3.722 -0.060 0.896 1.00 0.84 H new ATOM 0 HB2 ALA A 17 -5.172 -1.020 0.515 1.00 0.84 H new ATOM 0 HB3 ALA A 17 -5.161 0.734 0.213 1.00 0.84 H new ATOM 261 N LYS A 18 -5.371 2.608 2.222 1.00 0.50 N ATOM 262 CA LYS A 18 -5.202 3.982 2.667 1.00 0.55 C ATOM 263 C LYS A 18 -5.660 4.108 4.112 1.00 0.47 C ATOM 264 O LYS A 18 -4.913 4.583 4.967 1.00 0.55 O ATOM 265 CB LYS A 18 -5.976 4.902 1.697 1.00 0.70 C ATOM 266 CG LYS A 18 -6.377 6.294 2.211 1.00 1.18 C ATOM 267 CD LYS A 18 -5.207 7.190 2.635 1.00 1.44 C ATOM 268 CE LYS A 18 -5.770 8.580 2.978 1.00 1.68 C ATOM 269 NZ LYS A 18 -4.750 9.477 3.545 1.00 2.42 N ATOM 0 H LYS A 18 -5.907 2.535 1.357 1.00 0.50 H new ATOM 0 HA LYS A 18 -4.155 4.286 2.649 1.00 0.55 H new ATOM 0 HB2 LYS A 18 -5.368 5.036 0.802 1.00 0.70 H new ATOM 0 HB3 LYS A 18 -6.884 4.382 1.391 1.00 0.70 H new ATOM 0 HG2 LYS A 18 -6.941 6.804 1.431 1.00 1.18 H new ATOM 0 HG3 LYS A 18 -7.048 6.171 3.061 1.00 1.18 H new ATOM 0 HD2 LYS A 18 -4.694 6.764 3.497 1.00 1.44 H new ATOM 0 HD3 LYS A 18 -4.474 7.264 1.832 1.00 1.44 H new ATOM 0 HE2 LYS A 18 -6.187 9.032 2.078 1.00 1.68 H new ATOM 0 HE3 LYS A 18 -6.589 8.471 3.689 1.00 1.68 H new ATOM 0 HZ1 LYS A 18 -5.063 9.813 4.478 1.00 2.42 H new ATOM 0 HZ2 LYS A 18 -3.852 8.962 3.646 1.00 2.42 H new ATOM 0 HZ3 LYS A 18 -4.613 10.291 2.912 1.00 2.42 H new ATOM 283 N ASP A 19 -6.898 3.694 4.361 1.00 0.43 N ATOM 284 CA ASP A 19 -7.502 3.773 5.679 1.00 0.51 C ATOM 285 C ASP A 19 -6.619 3.088 6.717 1.00 0.47 C ATOM 286 O ASP A 19 -6.281 3.672 7.738 1.00 0.52 O ATOM 287 CB ASP A 19 -8.886 3.120 5.610 1.00 0.65 C ATOM 288 CG ASP A 19 -9.632 3.179 6.916 1.00 0.93 C ATOM 289 OD1 ASP A 19 -9.525 4.193 7.625 1.00 1.55 O ATOM 290 OD2 ASP A 19 -10.401 2.229 7.187 1.00 2.11 O ATOM 0 H ASP A 19 -7.510 3.294 3.650 1.00 0.43 H new ATOM 0 HA ASP A 19 -7.604 4.814 5.984 1.00 0.51 H new ATOM 0 HB2 ASP A 19 -9.476 3.614 4.838 1.00 0.65 H new ATOM 0 HB3 ASP A 19 -8.775 2.078 5.308 1.00 0.65 H new ATOM 295 N LEU A 20 -6.213 1.855 6.428 1.00 0.50 N ATOM 296 CA LEU A 20 -5.386 1.047 7.305 1.00 0.58 C ATOM 297 C LEU A 20 -4.063 1.744 7.594 1.00 0.56 C ATOM 298 O LEU A 20 -3.718 1.924 8.752 1.00 0.62 O ATOM 299 CB LEU A 20 -5.178 -0.341 6.689 1.00 0.63 C ATOM 300 CG LEU A 20 -4.423 -1.345 7.576 1.00 0.78 C ATOM 301 CD1 LEU A 20 -4.957 -1.412 9.014 1.00 1.34 C ATOM 302 CD2 LEU A 20 -4.532 -2.742 6.951 1.00 1.86 C ATOM 0 H LEU A 20 -6.458 1.384 5.557 1.00 0.50 H new ATOM 0 HA LEU A 20 -5.895 0.920 8.261 1.00 0.58 H new ATOM 0 HB2 LEU A 20 -6.153 -0.761 6.442 1.00 0.63 H new ATOM 0 HB3 LEU A 20 -4.633 -0.227 5.752 1.00 0.63 H new ATOM 0 HG LEU A 20 -3.390 -1.003 7.630 1.00 0.78 H new ATOM 0 HD11 LEU A 20 -4.379 -2.140 9.583 1.00 1.34 H new ATOM 0 HD12 LEU A 20 -4.867 -0.431 9.481 1.00 1.34 H new ATOM 0 HD13 LEU A 20 -6.005 -1.713 8.999 1.00 1.34 H new ATOM 0 HD21 LEU A 20 -3.999 -3.461 7.573 1.00 1.86 H new ATOM 0 HD22 LEU A 20 -5.581 -3.029 6.882 1.00 1.86 H new ATOM 0 HD23 LEU A 20 -4.093 -2.730 5.953 1.00 1.86 H new ATOM 314 N ALA A 21 -3.306 2.138 6.570 1.00 0.52 N ATOM 315 CA ALA A 21 -2.034 2.832 6.795 1.00 0.55 C ATOM 316 C ALA A 21 -2.234 4.100 7.624 1.00 0.50 C ATOM 317 O ALA A 21 -1.428 4.388 8.513 1.00 0.56 O ATOM 318 CB ALA A 21 -1.359 3.176 5.462 1.00 0.60 C ATOM 0 H ALA A 21 -3.545 1.992 5.589 1.00 0.52 H new ATOM 0 HA ALA A 21 -1.385 2.157 7.353 1.00 0.55 H new ATOM 0 HB1 ALA A 21 -0.417 3.690 5.653 1.00 0.60 H new ATOM 0 HB2 ALA A 21 -1.165 2.259 4.905 1.00 0.60 H new ATOM 0 HB3 ALA A 21 -2.014 3.823 4.879 1.00 0.60 H new ATOM 324 N GLU A 22 -3.275 4.879 7.328 1.00 0.45 N ATOM 325 CA GLU A 22 -3.433 6.158 7.990 1.00 0.53 C ATOM 326 C GLU A 22 -3.808 5.898 9.450 1.00 0.49 C ATOM 327 O GLU A 22 -3.248 6.496 10.364 1.00 0.50 O ATOM 328 CB GLU A 22 -4.468 6.997 7.236 1.00 0.69 C ATOM 329 CG GLU A 22 -4.724 8.329 7.947 1.00 0.86 C ATOM 330 CD GLU A 22 -5.220 9.362 6.973 1.00 1.74 C ATOM 331 OE1 GLU A 22 -4.384 9.815 6.157 1.00 3.50 O ATOM 332 OE2 GLU A 22 -6.424 9.681 7.015 1.00 1.97 O ATOM 0 H GLU A 22 -4.001 4.648 6.650 1.00 0.45 H new ATOM 0 HA GLU A 22 -2.507 6.733 7.984 1.00 0.53 H new ATOM 0 HB2 GLU A 22 -4.118 7.185 6.221 1.00 0.69 H new ATOM 0 HB3 GLU A 22 -5.401 6.440 7.154 1.00 0.69 H new ATOM 0 HG2 GLU A 22 -5.457 8.188 8.741 1.00 0.86 H new ATOM 0 HG3 GLU A 22 -3.806 8.678 8.419 1.00 0.86 H new ATOM 339 N LYS A 23 -4.734 4.973 9.677 1.00 0.55 N ATOM 340 CA LYS A 23 -5.155 4.622 11.014 1.00 0.61 C ATOM 341 C LYS A 23 -3.987 4.028 11.791 1.00 0.59 C ATOM 342 O LYS A 23 -3.768 4.394 12.943 1.00 0.73 O ATOM 343 CB LYS A 23 -6.381 3.707 10.951 1.00 0.78 C ATOM 344 CG LYS A 23 -7.187 3.797 12.250 1.00 1.55 C ATOM 345 CD LYS A 23 -6.649 2.901 13.368 1.00 2.93 C ATOM 346 CE LYS A 23 -7.076 1.449 13.144 1.00 3.68 C ATOM 347 NZ LYS A 23 -6.817 0.633 14.338 1.00 4.83 N ATOM 0 H LYS A 23 -5.207 4.452 8.939 1.00 0.55 H new ATOM 0 HA LYS A 23 -5.463 5.513 11.560 1.00 0.61 H new ATOM 0 HB2 LYS A 23 -7.009 3.989 10.106 1.00 0.78 H new ATOM 0 HB3 LYS A 23 -6.065 2.677 10.783 1.00 0.78 H new ATOM 0 HG2 LYS A 23 -7.191 4.831 12.595 1.00 1.55 H new ATOM 0 HG3 LYS A 23 -8.223 3.526 12.045 1.00 1.55 H new ATOM 0 HD2 LYS A 23 -5.561 2.965 13.402 1.00 2.93 H new ATOM 0 HD3 LYS A 23 -7.019 3.250 14.332 1.00 2.93 H new ATOM 0 HE2 LYS A 23 -8.137 1.412 12.897 1.00 3.68 H new ATOM 0 HE3 LYS A 23 -6.536 1.035 12.292 1.00 3.68 H new ATOM 0 HZ1 LYS A 23 -7.400 -0.228 14.304 1.00 4.83 H new ATOM 0 HZ2 LYS A 23 -5.811 0.369 14.367 1.00 4.83 H new ATOM 0 HZ3 LYS A 23 -7.056 1.179 15.190 1.00 4.83 H new ATOM 361 N LEU A 24 -3.201 3.154 11.169 1.00 0.55 N ATOM 362 CA LEU A 24 -1.999 2.633 11.792 1.00 0.58 C ATOM 363 C LEU A 24 -1.123 3.805 12.226 1.00 0.52 C ATOM 364 O LEU A 24 -0.558 3.797 13.311 1.00 0.64 O ATOM 365 CB LEU A 24 -1.249 1.693 10.841 1.00 0.70 C ATOM 366 CG LEU A 24 -1.808 0.266 10.860 1.00 0.90 C ATOM 367 CD1 LEU A 24 -1.316 -0.483 9.620 1.00 1.10 C ATOM 368 CD2 LEU A 24 -1.351 -0.500 12.110 1.00 1.28 C ATOM 0 H LEU A 24 -3.380 2.794 10.232 1.00 0.55 H new ATOM 0 HA LEU A 24 -2.268 2.044 12.669 1.00 0.58 H new ATOM 0 HB2 LEU A 24 -1.305 2.088 9.827 1.00 0.70 H new ATOM 0 HB3 LEU A 24 -0.194 1.670 11.116 1.00 0.70 H new ATOM 0 HG LEU A 24 -2.896 0.329 10.870 1.00 0.90 H new ATOM 0 HD11 LEU A 24 -1.711 -1.499 9.628 1.00 1.10 H new ATOM 0 HD12 LEU A 24 -1.660 0.033 8.723 1.00 1.10 H new ATOM 0 HD13 LEU A 24 -0.227 -0.517 9.624 1.00 1.10 H new ATOM 0 HD21 LEU A 24 -1.766 -1.508 12.091 1.00 1.28 H new ATOM 0 HD22 LEU A 24 -0.263 -0.556 12.125 1.00 1.28 H new ATOM 0 HD23 LEU A 24 -1.700 0.019 13.003 1.00 1.28 H new ATOM 380 N SER A 25 -1.019 4.832 11.385 1.00 0.49 N ATOM 381 CA SER A 25 -0.272 6.045 11.687 1.00 0.66 C ATOM 382 C SER A 25 -0.909 6.897 12.796 1.00 0.88 C ATOM 383 O SER A 25 -0.288 7.855 13.250 1.00 1.27 O ATOM 384 CB SER A 25 -0.065 6.823 10.385 1.00 0.70 C ATOM 385 OG SER A 25 0.719 6.033 9.506 1.00 1.46 O ATOM 0 H SER A 25 -1.458 4.842 10.464 1.00 0.49 H new ATOM 0 HA SER A 25 0.697 5.764 12.098 1.00 0.66 H new ATOM 0 HB2 SER A 25 -1.026 7.057 9.927 1.00 0.70 H new ATOM 0 HB3 SER A 25 0.432 7.772 10.586 1.00 0.70 H new ATOM 0 HG SER A 25 0.961 5.193 9.949 1.00 1.46 H new ATOM 391 N ASN A 26 -2.127 6.579 13.231 1.00 0.91 N ATOM 392 CA ASN A 26 -2.744 7.134 14.422 1.00 1.16 C ATOM 393 C ASN A 26 -2.465 6.255 15.634 1.00 1.13 C ATOM 394 O ASN A 26 -2.196 6.781 16.717 1.00 1.34 O ATOM 395 CB ASN A 26 -4.259 7.314 14.246 1.00 1.39 C ATOM 396 CG ASN A 26 -4.660 8.173 13.051 1.00 1.53 C ATOM 397 OD1 ASN A 26 -5.602 7.855 12.332 1.00 3.11 O ATOM 398 ND2 ASN A 26 -3.974 9.281 12.810 1.00 1.89 N ATOM 0 H ASN A 26 -2.724 5.909 12.747 1.00 0.91 H new ATOM 0 HA ASN A 26 -2.302 8.117 14.585 1.00 1.16 H new ATOM 0 HB2 ASN A 26 -4.719 6.331 14.142 1.00 1.39 H new ATOM 0 HB3 ASN A 26 -4.666 7.762 15.152 1.00 1.39 H new ATOM 0 HD21 ASN A 26 -4.228 9.877 12.022 1.00 1.89 H new ATOM 0 HD22 ASN A 26 -3.192 9.538 13.413 1.00 1.89 H new ATOM 405 N GLU A 27 -2.563 4.929 15.511 1.00 1.06 N ATOM 406 CA GLU A 27 -2.380 4.065 16.671 1.00 1.17 C ATOM 407 C GLU A 27 -0.893 4.000 17.039 1.00 1.15 C ATOM 408 O GLU A 27 -0.521 4.263 18.183 1.00 1.54 O ATOM 409 CB GLU A 27 -3.099 2.718 16.484 1.00 1.36 C ATOM 410 CG GLU A 27 -2.430 1.679 15.586 1.00 2.46 C ATOM 411 CD GLU A 27 -3.424 0.606 15.177 1.00 3.07 C ATOM 412 OE1 GLU A 27 -4.164 0.814 14.193 1.00 3.44 O ATOM 413 OE2 GLU A 27 -3.490 -0.451 15.837 1.00 4.04 O ATOM 0 H GLU A 27 -2.764 4.442 14.638 1.00 1.06 H new ATOM 0 HA GLU A 27 -2.869 4.487 17.549 1.00 1.17 H new ATOM 0 HB2 GLU A 27 -3.238 2.272 17.469 1.00 1.36 H new ATOM 0 HB3 GLU A 27 -4.092 2.920 16.082 1.00 1.36 H new ATOM 0 HG2 GLU A 27 -2.025 2.165 14.698 1.00 2.46 H new ATOM 0 HG3 GLU A 27 -1.590 1.223 16.111 1.00 2.46 H new ATOM 420 N ARG A 28 -0.042 3.724 16.054 1.00 0.99 N ATOM 421 CA ARG A 28 1.405 3.807 16.159 1.00 1.04 C ATOM 422 C ARG A 28 1.842 5.250 15.914 1.00 1.21 C ATOM 423 O ARG A 28 1.087 6.038 15.349 1.00 1.44 O ATOM 424 CB ARG A 28 2.057 2.934 15.084 1.00 0.94 C ATOM 425 CG ARG A 28 1.635 1.464 15.140 1.00 1.29 C ATOM 426 CD ARG A 28 2.117 0.720 13.891 1.00 1.84 C ATOM 427 NE ARG A 28 3.584 0.736 13.785 1.00 2.98 N ATOM 428 CZ ARG A 28 4.308 0.192 12.799 1.00 4.60 C ATOM 429 NH1 ARG A 28 3.700 -0.295 11.717 1.00 5.48 N ATOM 430 NH2 ARG A 28 5.633 0.158 12.900 1.00 5.93 N ATOM 0 H ARG A 28 -0.356 3.426 15.130 1.00 0.99 H new ATOM 0 HA ARG A 28 1.706 3.470 17.151 1.00 1.04 H new ATOM 0 HB2 ARG A 28 1.808 3.336 14.102 1.00 0.94 H new ATOM 0 HB3 ARG A 28 3.140 2.995 15.188 1.00 0.94 H new ATOM 0 HG2 ARG A 28 2.049 0.994 16.033 1.00 1.29 H new ATOM 0 HG3 ARG A 28 0.550 1.394 15.216 1.00 1.29 H new ATOM 0 HD2 ARG A 28 1.765 -0.311 13.922 1.00 1.84 H new ATOM 0 HD3 ARG A 28 1.682 1.179 13.003 1.00 1.84 H new ATOM 0 HE ARG A 28 4.097 1.205 14.532 1.00 2.98 H new ATOM 0 HH11 ARG A 28 2.684 -0.253 11.641 1.00 5.48 H new ATOM 0 HH12 ARG A 28 4.251 -0.710 10.965 1.00 5.48 H new ATOM 0 HH21 ARG A 28 6.092 0.545 13.725 1.00 5.93 H new ATOM 0 HH22 ARG A 28 6.191 -0.255 12.153 1.00 5.93 H new ATOM 444 N ASP A 29 3.087 5.573 16.286 1.00 1.39 N ATOM 445 CA ASP A 29 3.763 6.817 15.907 1.00 1.81 C ATOM 446 C ASP A 29 5.156 6.541 15.324 1.00 1.36 C ATOM 447 O ASP A 29 5.871 7.465 14.944 1.00 2.17 O ATOM 448 CB ASP A 29 3.882 7.742 17.130 1.00 2.51 C ATOM 449 CG ASP A 29 4.409 9.107 16.740 1.00 3.94 C ATOM 450 OD1 ASP A 29 3.761 9.766 15.899 1.00 5.07 O ATOM 451 OD2 ASP A 29 5.437 9.537 17.301 1.00 4.65 O ATOM 0 H ASP A 29 3.662 4.965 16.869 1.00 1.39 H new ATOM 0 HA ASP A 29 3.165 7.305 15.137 1.00 1.81 H new ATOM 0 HB2 ASP A 29 2.906 7.849 17.604 1.00 2.51 H new ATOM 0 HB3 ASP A 29 4.547 7.290 17.867 1.00 2.51 H new ATOM 456 N ASP A 30 5.580 5.274 15.281 1.00 0.76 N ATOM 457 CA ASP A 30 6.977 4.902 15.111 1.00 1.20 C ATOM 458 C ASP A 30 7.337 4.917 13.628 1.00 1.22 C ATOM 459 O ASP A 30 8.355 5.485 13.231 1.00 1.53 O ATOM 460 CB ASP A 30 7.234 3.523 15.746 1.00 1.94 C ATOM 461 CG ASP A 30 6.707 2.382 14.908 1.00 2.53 C ATOM 462 OD1 ASP A 30 5.502 2.404 14.587 1.00 3.36 O ATOM 463 OD2 ASP A 30 7.511 1.529 14.473 1.00 3.25 O ATOM 0 H ASP A 30 4.952 4.474 15.365 1.00 0.76 H new ATOM 0 HA ASP A 30 7.616 5.625 15.619 1.00 1.20 H new ATOM 0 HB2 ASP A 30 8.306 3.392 15.896 1.00 1.94 H new ATOM 0 HB3 ASP A 30 6.768 3.489 16.731 1.00 1.94 H new ATOM 468 N PHE A 31 6.506 4.308 12.788 1.00 1.05 N ATOM 469 CA PHE A 31 6.650 4.331 11.362 1.00 1.05 C ATOM 470 C PHE A 31 6.025 5.614 10.833 1.00 1.20 C ATOM 471 O PHE A 31 5.321 6.312 11.561 1.00 1.58 O ATOM 472 CB PHE A 31 5.980 3.068 10.819 1.00 0.92 C ATOM 473 CG PHE A 31 4.505 3.146 10.453 1.00 0.81 C ATOM 474 CD1 PHE A 31 3.547 3.363 11.453 1.00 1.75 C ATOM 475 CD2 PHE A 31 4.098 2.927 9.125 1.00 1.82 C ATOM 476 CE1 PHE A 31 2.187 3.380 11.120 1.00 2.04 C ATOM 477 CE2 PHE A 31 2.733 2.917 8.802 1.00 1.88 C ATOM 478 CZ PHE A 31 1.777 3.158 9.797 1.00 1.42 C ATOM 0 H PHE A 31 5.696 3.774 13.103 1.00 1.05 H new ATOM 0 HA PHE A 31 7.692 4.330 11.041 1.00 1.05 H new ATOM 0 HB2 PHE A 31 6.529 2.754 9.931 1.00 0.92 H new ATOM 0 HB3 PHE A 31 6.099 2.280 11.563 1.00 0.92 H new ATOM 0 HD1 PHE A 31 3.857 3.516 12.476 1.00 1.75 H new ATOM 0 HD2 PHE A 31 4.837 2.766 8.354 1.00 1.82 H new ATOM 0 HE1 PHE A 31 1.449 3.565 11.887 1.00 2.04 H new ATOM 0 HE2 PHE A 31 2.419 2.724 7.787 1.00 1.88 H new ATOM 0 HZ PHE A 31 0.727 3.173 9.546 1.00 1.42 H new ATOM 488 N GLN A 32 6.308 5.946 9.579 1.00 1.12 N ATOM 489 CA GLN A 32 5.673 7.034 8.850 1.00 1.20 C ATOM 490 C GLN A 32 5.014 6.396 7.627 1.00 0.89 C ATOM 491 O GLN A 32 5.335 5.253 7.301 1.00 0.80 O ATOM 492 CB GLN A 32 6.735 8.075 8.474 1.00 1.47 C ATOM 493 CG GLN A 32 7.458 8.668 9.693 1.00 2.07 C ATOM 494 CD GLN A 32 6.563 9.569 10.539 1.00 1.99 C ATOM 495 OE1 GLN A 32 6.412 10.749 10.232 1.00 3.02 O ATOM 496 NE2 GLN A 32 5.969 9.056 11.607 1.00 2.66 N ATOM 0 H GLN A 32 7.007 5.450 9.026 1.00 1.12 H new ATOM 0 HA GLN A 32 4.920 7.559 9.438 1.00 1.20 H new ATOM 0 HB2 GLN A 32 7.469 7.614 7.813 1.00 1.47 H new ATOM 0 HB3 GLN A 32 6.262 8.881 7.912 1.00 1.47 H new ATOM 0 HG2 GLN A 32 7.837 7.856 10.314 1.00 2.07 H new ATOM 0 HG3 GLN A 32 8.322 9.239 9.353 1.00 2.07 H new ATOM 0 HE21 GLN A 32 6.107 8.074 11.845 1.00 2.66 H new ATOM 0 HE22 GLN A 32 5.374 9.643 12.191 1.00 2.66 H new ATOM 505 N TYR A 33 4.113 7.083 6.930 1.00 0.92 N ATOM 506 CA TYR A 33 3.554 6.537 5.699 1.00 0.67 C ATOM 507 C TYR A 33 3.352 7.683 4.709 1.00 0.50 C ATOM 508 O TYR A 33 3.172 8.816 5.150 1.00 0.61 O ATOM 509 CB TYR A 33 2.250 5.773 6.000 1.00 0.85 C ATOM 510 CG TYR A 33 0.972 6.517 5.678 1.00 0.76 C ATOM 511 CD1 TYR A 33 0.407 7.386 6.628 1.00 2.11 C ATOM 512 CD2 TYR A 33 0.423 6.444 4.384 1.00 1.86 C ATOM 513 CE1 TYR A 33 -0.794 8.051 6.338 1.00 2.06 C ATOM 514 CE2 TYR A 33 -0.707 7.212 4.066 1.00 1.93 C ATOM 515 CZ TYR A 33 -1.374 7.920 5.069 1.00 0.81 C ATOM 516 OH TYR A 33 -2.535 8.568 4.783 1.00 0.96 O ATOM 0 H TYR A 33 3.760 8.003 7.191 1.00 0.92 H new ATOM 0 HA TYR A 33 4.237 5.816 5.250 1.00 0.67 H new ATOM 0 HB2 TYR A 33 2.258 4.839 5.438 1.00 0.85 H new ATOM 0 HB3 TYR A 33 2.240 5.508 7.057 1.00 0.85 H new ATOM 0 HD1 TYR A 33 0.896 7.541 7.578 1.00 2.11 H new ATOM 0 HD2 TYR A 33 0.869 5.800 3.640 1.00 1.86 H new ATOM 0 HE1 TYR A 33 -1.270 8.662 7.091 1.00 2.06 H new ATOM 0 HE2 TYR A 33 -1.061 7.256 3.047 1.00 1.93 H new ATOM 0 HH TYR A 33 -2.945 8.886 5.614 1.00 0.96 H new ATOM 526 N GLN A 34 3.364 7.433 3.401 1.00 0.57 N ATOM 527 CA GLN A 34 3.101 8.452 2.386 1.00 0.60 C ATOM 528 C GLN A 34 2.097 7.882 1.397 1.00 0.61 C ATOM 529 O GLN A 34 2.115 6.680 1.144 1.00 0.71 O ATOM 530 CB GLN A 34 4.405 8.837 1.675 1.00 0.79 C ATOM 531 CG GLN A 34 4.237 10.054 0.747 1.00 1.49 C ATOM 532 CD GLN A 34 5.449 10.248 -0.155 1.00 1.85 C ATOM 533 OE1 GLN A 34 5.329 10.346 -1.376 1.00 3.27 O ATOM 534 NE2 GLN A 34 6.645 10.259 0.411 1.00 2.54 N ATOM 0 H GLN A 34 3.558 6.510 3.012 1.00 0.57 H new ATOM 0 HA GLN A 34 2.696 9.353 2.847 1.00 0.60 H new ATOM 0 HB2 GLN A 34 5.170 9.056 2.420 1.00 0.79 H new ATOM 0 HB3 GLN A 34 4.761 7.987 1.093 1.00 0.79 H new ATOM 0 HG2 GLN A 34 3.345 9.924 0.134 1.00 1.49 H new ATOM 0 HG3 GLN A 34 4.083 10.951 1.347 1.00 1.49 H new ATOM 0 HE21 GLN A 34 6.731 10.177 1.424 1.00 2.54 H new ATOM 0 HE22 GLN A 34 7.481 10.350 -0.166 1.00 2.54 H new ATOM 543 N TYR A 35 1.248 8.726 0.815 1.00 0.71 N ATOM 544 CA TYR A 35 0.394 8.325 -0.287 1.00 0.69 C ATOM 545 C TYR A 35 0.928 8.909 -1.586 1.00 0.71 C ATOM 546 O TYR A 35 0.910 10.116 -1.825 1.00 1.14 O ATOM 547 CB TYR A 35 -1.057 8.691 -0.022 1.00 0.74 C ATOM 548 CG TYR A 35 -2.113 8.088 -0.935 1.00 0.77 C ATOM 549 CD1 TYR A 35 -1.790 7.225 -1.999 1.00 1.75 C ATOM 550 CD2 TYR A 35 -3.448 8.488 -0.762 1.00 2.04 C ATOM 551 CE1 TYR A 35 -2.762 6.856 -2.934 1.00 1.88 C ATOM 552 CE2 TYR A 35 -4.440 8.042 -1.649 1.00 2.03 C ATOM 553 CZ TYR A 35 -4.086 7.267 -2.767 1.00 1.04 C ATOM 554 OH TYR A 35 -4.931 7.185 -3.832 1.00 1.37 O ATOM 0 H TYR A 35 1.137 9.700 1.096 1.00 0.71 H new ATOM 0 HA TYR A 35 0.412 7.239 -0.383 1.00 0.69 H new ATOM 0 HB2 TYR A 35 -1.294 8.403 1.002 1.00 0.74 H new ATOM 0 HB3 TYR A 35 -1.145 9.776 -0.077 1.00 0.74 H new ATOM 0 HD1 TYR A 35 -0.784 6.845 -2.094 1.00 1.75 H new ATOM 0 HD2 TYR A 35 -3.712 9.141 0.057 1.00 2.04 H new ATOM 0 HE1 TYR A 35 -2.488 6.252 -3.787 1.00 1.88 H new ATOM 0 HE2 TYR A 35 -5.475 8.294 -1.473 1.00 2.03 H new ATOM 0 HH TYR A 35 -5.077 8.080 -4.204 1.00 1.37 H new ATOM 564 N VAL A 36 1.405 8.002 -2.416 1.00 0.65 N ATOM 565 CA VAL A 36 1.748 8.192 -3.801 1.00 0.74 C ATOM 566 C VAL A 36 0.479 7.956 -4.630 1.00 0.92 C ATOM 567 O VAL A 36 0.075 6.815 -4.870 1.00 0.95 O ATOM 568 CB VAL A 36 2.924 7.261 -4.141 1.00 0.74 C ATOM 569 CG1 VAL A 36 3.120 7.153 -5.657 1.00 1.15 C ATOM 570 CG2 VAL A 36 4.200 7.814 -3.503 1.00 0.81 C ATOM 0 H VAL A 36 1.573 7.043 -2.111 1.00 0.65 H new ATOM 0 HA VAL A 36 2.089 9.202 -4.028 1.00 0.74 H new ATOM 0 HB VAL A 36 2.705 6.267 -3.751 1.00 0.74 H new ATOM 0 HG11 VAL A 36 3.958 6.489 -5.869 1.00 1.15 H new ATOM 0 HG12 VAL A 36 2.215 6.752 -6.113 1.00 1.15 H new ATOM 0 HG13 VAL A 36 3.327 8.141 -6.068 1.00 1.15 H new ATOM 0 HG21 VAL A 36 5.038 7.159 -3.740 1.00 0.81 H new ATOM 0 HG22 VAL A 36 4.398 8.813 -3.893 1.00 0.81 H new ATOM 0 HG23 VAL A 36 4.073 7.865 -2.422 1.00 0.81 H new ATOM 580 N ASP A 37 -0.173 9.039 -5.060 1.00 1.32 N ATOM 581 CA ASP A 37 -1.218 8.937 -6.069 1.00 1.49 C ATOM 582 C ASP A 37 -0.605 8.711 -7.436 1.00 1.49 C ATOM 583 O ASP A 37 -0.149 9.658 -8.071 1.00 1.70 O ATOM 584 CB ASP A 37 -2.216 10.098 -6.068 1.00 1.86 C ATOM 585 CG ASP A 37 -3.053 10.121 -4.812 1.00 2.50 C ATOM 586 OD1 ASP A 37 -4.105 9.438 -4.836 1.00 3.46 O ATOM 587 OD2 ASP A 37 -2.713 10.848 -3.863 1.00 3.15 O ATOM 0 H ASP A 37 0.005 9.986 -4.726 1.00 1.32 H new ATOM 0 HA ASP A 37 -1.820 8.068 -5.802 1.00 1.49 H new ATOM 0 HB2 ASP A 37 -1.676 11.040 -6.162 1.00 1.86 H new ATOM 0 HB3 ASP A 37 -2.868 10.016 -6.937 1.00 1.86 H new ATOM 592 N ILE A 38 -0.647 7.471 -7.919 1.00 1.37 N ATOM 593 CA ILE A 38 0.024 7.060 -9.142 1.00 1.31 C ATOM 594 C ILE A 38 -0.418 7.858 -10.368 1.00 1.33 C ATOM 595 O ILE A 38 0.240 7.793 -11.405 1.00 1.32 O ATOM 596 CB ILE A 38 -0.158 5.551 -9.374 1.00 1.32 C ATOM 597 CG1 ILE A 38 -1.598 5.173 -9.758 1.00 1.38 C ATOM 598 CG2 ILE A 38 0.312 4.793 -8.131 1.00 1.54 C ATOM 599 CD1 ILE A 38 -1.750 3.682 -10.070 1.00 1.84 C ATOM 0 H ILE A 38 -1.157 6.715 -7.462 1.00 1.37 H new ATOM 0 HA ILE A 38 1.084 7.275 -9.005 1.00 1.31 H new ATOM 0 HB ILE A 38 0.454 5.263 -10.229 1.00 1.32 H new ATOM 0 HG12 ILE A 38 -2.270 5.440 -8.943 1.00 1.38 H new ATOM 0 HG13 ILE A 38 -1.904 5.756 -10.627 1.00 1.38 H new ATOM 0 HG21 ILE A 38 0.186 3.722 -8.289 1.00 1.54 H new ATOM 0 HG22 ILE A 38 1.364 5.011 -7.948 1.00 1.54 H new ATOM 0 HG23 ILE A 38 -0.279 5.105 -7.270 1.00 1.54 H new ATOM 0 HD11 ILE A 38 -2.786 3.469 -10.335 1.00 1.84 H new ATOM 0 HD12 ILE A 38 -1.100 3.417 -10.904 1.00 1.84 H new ATOM 0 HD13 ILE A 38 -1.472 3.097 -9.193 1.00 1.84 H new ATOM 611 N ARG A 39 -1.527 8.596 -10.279 1.00 1.53 N ATOM 612 CA ARG A 39 -2.044 9.367 -11.396 1.00 1.64 C ATOM 613 C ARG A 39 -1.167 10.592 -11.635 1.00 1.47 C ATOM 614 O ARG A 39 -1.003 11.031 -12.769 1.00 1.86 O ATOM 615 CB ARG A 39 -3.524 9.719 -11.150 1.00 2.16 C ATOM 616 CG ARG A 39 -3.694 10.892 -10.178 1.00 3.43 C ATOM 617 CD ARG A 39 -5.141 11.086 -9.690 1.00 3.96 C ATOM 618 NE ARG A 39 -5.364 10.449 -8.380 1.00 4.97 N ATOM 619 CZ ARG A 39 -6.206 10.904 -7.440 1.00 6.03 C ATOM 620 NH1 ARG A 39 -7.131 11.813 -7.725 1.00 6.23 N ATOM 621 NH2 ARG A 39 -6.117 10.456 -6.195 1.00 7.32 N ATOM 0 H ARG A 39 -2.086 8.671 -9.429 1.00 1.53 H new ATOM 0 HA ARG A 39 -2.009 8.774 -12.310 1.00 1.64 H new ATOM 0 HB2 ARG A 39 -3.998 9.967 -12.100 1.00 2.16 H new ATOM 0 HB3 ARG A 39 -4.041 8.845 -10.754 1.00 2.16 H new ATOM 0 HG2 ARG A 39 -3.047 10.734 -9.315 1.00 3.43 H new ATOM 0 HG3 ARG A 39 -3.358 11.808 -10.665 1.00 3.43 H new ATOM 0 HD2 ARG A 39 -5.361 12.151 -9.619 1.00 3.96 H new ATOM 0 HD3 ARG A 39 -5.831 10.666 -10.421 1.00 3.96 H new ATOM 0 HE ARG A 39 -4.839 9.599 -8.173 1.00 4.97 H new ATOM 0 HH11 ARG A 39 -7.211 12.179 -8.674 1.00 6.23 H new ATOM 0 HH12 ARG A 39 -7.761 12.145 -6.995 1.00 6.23 H new ATOM 0 HH21 ARG A 39 -5.408 9.765 -5.951 1.00 7.32 H new ATOM 0 HH22 ARG A 39 -6.758 10.803 -5.481 1.00 7.32 H new ATOM 635 N ALA A 40 -0.572 11.098 -10.565 1.00 1.56 N ATOM 636 CA ALA A 40 0.313 12.247 -10.589 1.00 1.58 C ATOM 637 C ALA A 40 1.572 11.902 -11.387 1.00 1.44 C ATOM 638 O ALA A 40 1.803 12.486 -12.448 1.00 1.69 O ATOM 639 CB ALA A 40 0.582 12.713 -9.157 1.00 1.64 C ATOM 0 H ALA A 40 -0.697 10.708 -9.631 1.00 1.56 H new ATOM 0 HA ALA A 40 -0.148 13.092 -11.100 1.00 1.58 H new ATOM 0 HB1 ALA A 40 1.247 13.576 -9.174 1.00 1.64 H new ATOM 0 HB2 ALA A 40 -0.359 12.989 -8.681 1.00 1.64 H new ATOM 0 HB3 ALA A 40 1.050 11.906 -8.594 1.00 1.64 H new ATOM 645 N GLU A 41 2.343 10.905 -10.949 1.00 1.20 N ATOM 646 CA GLU A 41 3.551 10.504 -11.671 1.00 1.34 C ATOM 647 C GLU A 41 3.207 9.746 -12.961 1.00 1.46 C ATOM 648 O GLU A 41 3.985 9.770 -13.914 1.00 1.88 O ATOM 649 CB GLU A 41 4.496 9.675 -10.783 1.00 1.31 C ATOM 650 CG GLU A 41 3.845 8.898 -9.626 1.00 2.05 C ATOM 651 CD GLU A 41 3.860 9.705 -8.349 1.00 2.90 C ATOM 652 OE1 GLU A 41 3.009 10.603 -8.214 1.00 4.45 O ATOM 653 OE2 GLU A 41 4.757 9.464 -7.512 1.00 3.02 O ATOM 0 H GLU A 41 2.154 10.364 -10.105 1.00 1.20 H new ATOM 0 HA GLU A 41 4.076 11.418 -11.948 1.00 1.34 H new ATOM 0 HB2 GLU A 41 5.024 8.963 -11.418 1.00 1.31 H new ATOM 0 HB3 GLU A 41 5.246 10.346 -10.364 1.00 1.31 H new ATOM 0 HG2 GLU A 41 2.817 8.645 -9.887 1.00 2.05 H new ATOM 0 HG3 GLU A 41 4.375 7.958 -9.472 1.00 2.05 H new ATOM 660 N GLY A 42 2.044 9.099 -13.014 1.00 1.41 N ATOM 661 CA GLY A 42 1.540 8.453 -14.216 1.00 1.78 C ATOM 662 C GLY A 42 2.088 7.038 -14.366 1.00 1.58 C ATOM 663 O GLY A 42 2.416 6.614 -15.472 1.00 1.91 O ATOM 0 H GLY A 42 1.421 9.010 -12.212 1.00 1.41 H new ATOM 0 HA2 GLY A 42 0.451 8.420 -14.182 1.00 1.78 H new ATOM 0 HA3 GLY A 42 1.814 9.044 -15.090 1.00 1.78 H new ATOM 667 N ILE A 43 2.159 6.288 -13.263 1.00 1.24 N ATOM 668 CA ILE A 43 2.715 4.936 -13.285 1.00 1.01 C ATOM 669 C ILE A 43 1.616 3.957 -13.722 1.00 1.00 C ATOM 670 O ILE A 43 0.427 4.223 -13.504 1.00 1.15 O ATOM 671 CB ILE A 43 3.310 4.553 -11.914 1.00 0.87 C ATOM 672 CG1 ILE A 43 4.127 5.680 -11.258 1.00 1.50 C ATOM 673 CG2 ILE A 43 4.190 3.299 -12.027 1.00 1.18 C ATOM 674 CD1 ILE A 43 5.308 6.176 -12.099 1.00 1.70 C ATOM 0 H ILE A 43 1.838 6.596 -12.345 1.00 1.24 H new ATOM 0 HA ILE A 43 3.536 4.891 -14.000 1.00 1.01 H new ATOM 0 HB ILE A 43 2.451 4.356 -11.273 1.00 0.87 H new ATOM 0 HG12 ILE A 43 3.464 6.521 -11.053 1.00 1.50 H new ATOM 0 HG13 ILE A 43 4.503 5.328 -10.297 1.00 1.50 H new ATOM 0 HG21 ILE A 43 4.597 3.051 -11.047 1.00 1.18 H new ATOM 0 HG22 ILE A 43 3.590 2.465 -12.393 1.00 1.18 H new ATOM 0 HG23 ILE A 43 5.008 3.490 -12.722 1.00 1.18 H new ATOM 0 HD11 ILE A 43 5.829 6.969 -11.563 1.00 1.70 H new ATOM 0 HD12 ILE A 43 5.996 5.351 -12.283 1.00 1.70 H new ATOM 0 HD13 ILE A 43 4.941 6.562 -13.050 1.00 1.70 H new ATOM 686 N THR A 44 1.988 2.843 -14.347 1.00 0.95 N ATOM 687 CA THR A 44 1.075 1.826 -14.846 1.00 1.04 C ATOM 688 C THR A 44 1.019 0.608 -13.926 1.00 0.95 C ATOM 689 O THR A 44 2.011 0.253 -13.305 1.00 0.92 O ATOM 690 CB THR A 44 1.454 1.458 -16.285 1.00 1.11 C ATOM 691 OG1 THR A 44 2.801 1.030 -16.359 1.00 1.01 O ATOM 692 CG2 THR A 44 1.286 2.666 -17.211 1.00 1.40 C ATOM 0 H THR A 44 2.967 2.619 -14.525 1.00 0.95 H new ATOM 0 HA THR A 44 0.064 2.234 -14.854 1.00 1.04 H new ATOM 0 HB THR A 44 0.793 0.650 -16.598 1.00 1.11 H new ATOM 0 HG1 THR A 44 3.020 0.799 -17.286 1.00 1.01 H new ATOM 0 HG21 THR A 44 1.560 2.386 -18.228 1.00 1.40 H new ATOM 0 HG22 THR A 44 0.248 2.997 -17.193 1.00 1.40 H new ATOM 0 HG23 THR A 44 1.931 3.477 -16.872 1.00 1.40 H new ATOM 700 N LYS A 45 -0.138 -0.050 -13.850 1.00 1.09 N ATOM 701 CA LYS A 45 -0.365 -1.290 -13.121 1.00 1.11 C ATOM 702 C LYS A 45 0.681 -2.334 -13.517 1.00 1.02 C ATOM 703 O LYS A 45 1.258 -3.014 -12.669 1.00 0.95 O ATOM 704 CB LYS A 45 -1.799 -1.725 -13.463 1.00 1.30 C ATOM 705 CG LYS A 45 -2.409 -2.803 -12.568 1.00 1.46 C ATOM 706 CD LYS A 45 -3.785 -3.273 -13.074 1.00 1.92 C ATOM 707 CE LYS A 45 -4.672 -2.099 -13.522 1.00 2.68 C ATOM 708 NZ LYS A 45 -6.032 -2.508 -13.914 1.00 3.49 N ATOM 0 H LYS A 45 -0.980 0.286 -14.318 1.00 1.09 H new ATOM 0 HA LYS A 45 -0.262 -1.165 -12.043 1.00 1.11 H new ATOM 0 HB2 LYS A 45 -2.442 -0.845 -13.426 1.00 1.30 H new ATOM 0 HB3 LYS A 45 -1.811 -2.086 -14.491 1.00 1.30 H new ATOM 0 HG2 LYS A 45 -1.732 -3.656 -12.518 1.00 1.46 H new ATOM 0 HG3 LYS A 45 -2.510 -2.416 -11.554 1.00 1.46 H new ATOM 0 HD2 LYS A 45 -3.648 -3.961 -13.908 1.00 1.92 H new ATOM 0 HD3 LYS A 45 -4.291 -3.827 -12.283 1.00 1.92 H new ATOM 0 HE2 LYS A 45 -4.739 -1.374 -12.711 1.00 2.68 H new ATOM 0 HE3 LYS A 45 -4.196 -1.594 -14.363 1.00 2.68 H new ATOM 0 HZ1 LYS A 45 -6.446 -1.785 -14.536 1.00 3.49 H new ATOM 0 HZ2 LYS A 45 -5.989 -3.416 -14.419 1.00 3.49 H new ATOM 0 HZ3 LYS A 45 -6.622 -2.612 -13.064 1.00 3.49 H new ATOM 722 N GLU A 46 0.946 -2.410 -14.818 1.00 1.06 N ATOM 723 CA GLU A 46 2.042 -3.157 -15.396 1.00 0.93 C ATOM 724 C GLU A 46 3.340 -2.854 -14.638 1.00 0.84 C ATOM 725 O GLU A 46 3.945 -3.747 -14.048 1.00 0.82 O ATOM 726 CB GLU A 46 2.117 -2.762 -16.880 1.00 1.01 C ATOM 727 CG GLU A 46 3.409 -3.198 -17.571 1.00 1.62 C ATOM 728 CD GLU A 46 3.351 -2.967 -19.061 1.00 1.62 C ATOM 729 OE1 GLU A 46 2.601 -2.069 -19.508 1.00 2.10 O ATOM 730 OE2 GLU A 46 4.052 -3.715 -19.773 1.00 2.65 O ATOM 0 H GLU A 46 0.378 -1.933 -15.518 1.00 1.06 H new ATOM 0 HA GLU A 46 1.889 -4.233 -15.317 1.00 0.93 H new ATOM 0 HB2 GLU A 46 1.269 -3.200 -17.406 1.00 1.01 H new ATOM 0 HB3 GLU A 46 2.019 -1.680 -16.963 1.00 1.01 H new ATOM 0 HG2 GLU A 46 4.250 -2.648 -17.150 1.00 1.62 H new ATOM 0 HG3 GLU A 46 3.589 -4.255 -17.373 1.00 1.62 H new ATOM 737 N ASP A 47 3.776 -1.596 -14.660 1.00 0.80 N ATOM 738 CA ASP A 47 5.093 -1.243 -14.152 1.00 0.79 C ATOM 739 C ASP A 47 5.153 -1.499 -12.656 1.00 0.64 C ATOM 740 O ASP A 47 6.116 -2.050 -12.136 1.00 0.62 O ATOM 741 CB ASP A 47 5.357 0.234 -14.369 1.00 0.90 C ATOM 742 CG ASP A 47 6.694 0.594 -13.762 1.00 1.12 C ATOM 743 OD1 ASP A 47 7.684 -0.051 -14.180 1.00 2.67 O ATOM 744 OD2 ASP A 47 6.766 1.510 -12.926 1.00 1.45 O ATOM 0 H ASP A 47 3.237 -0.810 -15.023 1.00 0.80 H new ATOM 0 HA ASP A 47 5.833 -1.845 -14.679 1.00 0.79 H new ATOM 0 HB2 ASP A 47 5.354 0.464 -15.435 1.00 0.90 H new ATOM 0 HB3 ASP A 47 4.565 0.828 -13.913 1.00 0.90 H new ATOM 749 N LEU A 48 4.087 -1.102 -11.972 1.00 0.62 N ATOM 750 CA LEU A 48 3.853 -1.402 -10.581 1.00 0.61 C ATOM 751 C LEU A 48 4.080 -2.893 -10.315 1.00 0.56 C ATOM 752 O LEU A 48 4.737 -3.235 -9.336 1.00 0.58 O ATOM 753 CB LEU A 48 2.435 -0.941 -10.226 1.00 0.67 C ATOM 754 CG LEU A 48 2.277 0.585 -10.117 1.00 0.94 C ATOM 755 CD1 LEU A 48 0.816 0.961 -9.857 1.00 0.99 C ATOM 756 CD2 LEU A 48 3.130 1.206 -9.009 1.00 1.58 C ATOM 0 H LEU A 48 3.343 -0.545 -12.392 1.00 0.62 H new ATOM 0 HA LEU A 48 4.557 -0.870 -9.941 1.00 0.61 H new ATOM 0 HB2 LEU A 48 1.744 -1.313 -10.982 1.00 0.67 H new ATOM 0 HB3 LEU A 48 2.144 -1.394 -9.278 1.00 0.67 H new ATOM 0 HG LEU A 48 2.619 0.981 -11.073 1.00 0.94 H new ATOM 0 HD11 LEU A 48 0.727 2.045 -9.783 1.00 0.99 H new ATOM 0 HD12 LEU A 48 0.196 0.601 -10.678 1.00 0.99 H new ATOM 0 HD13 LEU A 48 0.483 0.505 -8.924 1.00 0.99 H new ATOM 0 HD21 LEU A 48 2.970 2.284 -8.988 1.00 1.58 H new ATOM 0 HD22 LEU A 48 2.846 0.778 -8.048 1.00 1.58 H new ATOM 0 HD23 LEU A 48 4.183 0.999 -9.201 1.00 1.58 H new ATOM 768 N GLN A 49 3.600 -3.791 -11.180 1.00 0.57 N ATOM 769 CA GLN A 49 3.893 -5.204 -11.070 1.00 0.59 C ATOM 770 C GLN A 49 5.398 -5.488 -11.134 1.00 0.59 C ATOM 771 O GLN A 49 5.915 -6.347 -10.415 1.00 0.62 O ATOM 772 CB GLN A 49 3.032 -5.960 -12.099 1.00 0.68 C ATOM 773 CG GLN A 49 3.794 -6.793 -13.135 1.00 0.76 C ATOM 774 CD GLN A 49 2.883 -7.360 -14.217 1.00 0.92 C ATOM 775 OE1 GLN A 49 3.298 -7.505 -15.364 1.00 1.24 O ATOM 776 NE2 GLN A 49 1.632 -7.682 -13.905 1.00 1.14 N ATOM 0 H GLN A 49 3.001 -3.550 -11.970 1.00 0.57 H new ATOM 0 HA GLN A 49 3.617 -5.580 -10.085 1.00 0.59 H new ATOM 0 HB2 GLN A 49 2.354 -6.621 -11.559 1.00 0.68 H new ATOM 0 HB3 GLN A 49 2.415 -5.234 -12.629 1.00 0.68 H new ATOM 0 HG2 GLN A 49 4.562 -6.174 -13.599 1.00 0.76 H new ATOM 0 HG3 GLN A 49 4.307 -7.612 -12.631 1.00 0.76 H new ATOM 0 HE21 GLN A 49 1.297 -7.558 -12.950 1.00 1.14 H new ATOM 0 HE22 GLN A 49 1.007 -8.053 -14.621 1.00 1.14 H new ATOM 785 N GLN A 50 6.123 -4.789 -11.998 1.00 0.62 N ATOM 786 CA GLN A 50 7.556 -4.973 -12.143 1.00 0.67 C ATOM 787 C GLN A 50 8.309 -4.453 -10.915 1.00 0.71 C ATOM 788 O GLN A 50 9.105 -5.185 -10.333 1.00 0.81 O ATOM 789 CB GLN A 50 8.026 -4.365 -13.464 1.00 0.74 C ATOM 790 CG GLN A 50 9.516 -4.641 -13.659 1.00 1.43 C ATOM 791 CD GLN A 50 9.895 -4.500 -15.121 1.00 2.06 C ATOM 792 OE1 GLN A 50 9.995 -3.393 -15.645 1.00 3.09 O ATOM 793 NE2 GLN A 50 10.097 -5.619 -15.800 1.00 2.98 N ATOM 0 H GLN A 50 5.731 -4.079 -12.617 1.00 0.62 H new ATOM 0 HA GLN A 50 7.787 -6.037 -12.189 1.00 0.67 H new ATOM 0 HB2 GLN A 50 7.457 -4.787 -14.292 1.00 0.74 H new ATOM 0 HB3 GLN A 50 7.842 -3.291 -13.466 1.00 0.74 H new ATOM 0 HG2 GLN A 50 10.102 -3.947 -13.057 1.00 1.43 H new ATOM 0 HG3 GLN A 50 9.754 -5.646 -13.311 1.00 1.43 H new ATOM 0 HE21 GLN A 50 10.006 -6.522 -15.334 1.00 2.98 H new ATOM 0 HE22 GLN A 50 10.344 -5.578 -16.789 1.00 2.98 H new ATOM 802 N LYS A 51 8.050 -3.216 -10.488 1.00 0.72 N ATOM 803 CA LYS A 51 8.611 -2.661 -9.279 1.00 0.81 C ATOM 804 C LYS A 51 8.273 -3.553 -8.090 1.00 0.80 C ATOM 805 O LYS A 51 9.115 -3.775 -7.224 1.00 0.96 O ATOM 806 CB LYS A 51 8.037 -1.258 -9.083 1.00 0.85 C ATOM 807 CG LYS A 51 8.868 -0.211 -9.830 1.00 1.58 C ATOM 808 CD LYS A 51 8.308 1.209 -9.663 1.00 2.27 C ATOM 809 CE LYS A 51 8.261 1.714 -8.209 1.00 1.78 C ATOM 810 NZ LYS A 51 9.588 1.862 -7.568 1.00 2.64 N ATOM 0 H LYS A 51 7.436 -2.572 -10.986 1.00 0.72 H new ATOM 0 HA LYS A 51 9.697 -2.604 -9.357 1.00 0.81 H new ATOM 0 HB2 LYS A 51 7.007 -1.230 -9.439 1.00 0.85 H new ATOM 0 HB3 LYS A 51 8.013 -1.017 -8.020 1.00 0.85 H new ATOM 0 HG2 LYS A 51 9.895 -0.239 -9.466 1.00 1.58 H new ATOM 0 HG3 LYS A 51 8.899 -0.464 -10.890 1.00 1.58 H new ATOM 0 HD2 LYS A 51 8.915 1.896 -10.253 1.00 2.27 H new ATOM 0 HD3 LYS A 51 7.300 1.239 -10.077 1.00 2.27 H new ATOM 0 HE2 LYS A 51 7.752 2.678 -8.188 1.00 1.78 H new ATOM 0 HE3 LYS A 51 7.660 1.024 -7.617 1.00 1.78 H new ATOM 0 HZ1 LYS A 51 9.467 2.205 -6.594 1.00 2.64 H new ATOM 0 HZ2 LYS A 51 10.071 0.941 -7.553 1.00 2.64 H new ATOM 0 HZ3 LYS A 51 10.160 2.544 -8.107 1.00 2.64 H new ATOM 824 N ALA A 52 7.047 -4.070 -8.034 1.00 0.71 N ATOM 825 CA ALA A 52 6.657 -5.033 -7.023 1.00 0.77 C ATOM 826 C ALA A 52 7.596 -6.223 -7.064 1.00 0.90 C ATOM 827 O ALA A 52 8.190 -6.585 -6.048 1.00 1.22 O ATOM 828 CB ALA A 52 5.213 -5.488 -7.229 1.00 0.78 C ATOM 0 H ALA A 52 6.303 -3.830 -8.689 1.00 0.71 H new ATOM 0 HA ALA A 52 6.722 -4.557 -6.045 1.00 0.77 H new ATOM 0 HB1 ALA A 52 4.945 -6.210 -6.458 1.00 0.78 H new ATOM 0 HB2 ALA A 52 4.548 -4.627 -7.166 1.00 0.78 H new ATOM 0 HB3 ALA A 52 5.114 -5.952 -8.210 1.00 0.78 H new ATOM 834 N GLY A 53 7.740 -6.787 -8.256 1.00 0.76 N ATOM 835 CA GLY A 53 8.403 -8.049 -8.483 1.00 0.87 C ATOM 836 C GLY A 53 7.384 -9.173 -8.366 1.00 0.92 C ATOM 837 O GLY A 53 7.722 -10.269 -7.922 1.00 1.12 O ATOM 0 H GLY A 53 7.386 -6.360 -9.112 1.00 0.76 H new ATOM 0 HA2 GLY A 53 8.863 -8.060 -9.471 1.00 0.87 H new ATOM 0 HA3 GLY A 53 9.203 -8.190 -7.757 1.00 0.87 H new ATOM 841 N LYS A 54 6.139 -8.925 -8.783 1.00 0.87 N ATOM 842 CA LYS A 54 5.161 -9.984 -8.970 1.00 1.03 C ATOM 843 C LYS A 54 4.098 -9.574 -9.984 1.00 0.94 C ATOM 844 O LYS A 54 3.858 -8.378 -10.156 1.00 0.79 O ATOM 845 CB LYS A 54 4.521 -10.396 -7.639 1.00 1.24 C ATOM 846 CG LYS A 54 3.563 -9.370 -7.004 1.00 1.53 C ATOM 847 CD LYS A 54 2.285 -10.081 -6.533 1.00 1.86 C ATOM 848 CE LYS A 54 2.575 -11.060 -5.382 1.00 1.99 C ATOM 849 NZ LYS A 54 1.582 -12.148 -5.321 1.00 2.76 N ATOM 0 H LYS A 54 5.789 -7.991 -8.997 1.00 0.87 H new ATOM 0 HA LYS A 54 5.687 -10.853 -9.366 1.00 1.03 H new ATOM 0 HB2 LYS A 54 3.974 -11.326 -7.794 1.00 1.24 H new ATOM 0 HB3 LYS A 54 5.318 -10.609 -6.926 1.00 1.24 H new ATOM 0 HG2 LYS A 54 4.048 -8.877 -6.162 1.00 1.53 H new ATOM 0 HG3 LYS A 54 3.314 -8.594 -7.727 1.00 1.53 H new ATOM 0 HD2 LYS A 54 1.555 -9.340 -6.207 1.00 1.86 H new ATOM 0 HD3 LYS A 54 1.839 -10.622 -7.368 1.00 1.86 H new ATOM 0 HE2 LYS A 54 3.571 -11.484 -5.509 1.00 1.99 H new ATOM 0 HE3 LYS A 54 2.578 -10.518 -4.436 1.00 1.99 H new ATOM 0 HZ1 LYS A 54 1.813 -12.785 -4.532 1.00 2.76 H new ATOM 0 HZ2 LYS A 54 0.634 -11.745 -5.174 1.00 2.76 H new ATOM 0 HZ3 LYS A 54 1.597 -12.682 -6.213 1.00 2.76 H new ATOM 863 N PRO A 55 3.404 -10.539 -10.601 1.00 1.08 N ATOM 864 CA PRO A 55 2.187 -10.257 -11.329 1.00 1.01 C ATOM 865 C PRO A 55 1.103 -9.859 -10.323 1.00 1.15 C ATOM 866 O PRO A 55 0.437 -10.724 -9.754 1.00 1.77 O ATOM 867 CB PRO A 55 1.841 -11.531 -12.114 1.00 1.21 C ATOM 868 CG PRO A 55 2.949 -12.535 -11.789 1.00 1.75 C ATOM 869 CD PRO A 55 3.704 -11.958 -10.601 1.00 1.37 C ATOM 0 HA PRO A 55 2.286 -9.430 -12.032 1.00 1.01 H new ATOM 0 HB2 PRO A 55 0.865 -11.918 -11.821 1.00 1.21 H new ATOM 0 HB3 PRO A 55 1.797 -11.331 -13.185 1.00 1.21 H new ATOM 0 HG2 PRO A 55 2.531 -13.512 -11.548 1.00 1.75 H new ATOM 0 HG3 PRO A 55 3.612 -12.674 -12.643 1.00 1.75 H new ATOM 0 HD2 PRO A 55 3.386 -12.426 -9.669 1.00 1.37 H new ATOM 0 HD3 PRO A 55 4.776 -12.132 -10.695 1.00 1.37 H new ATOM 877 N VAL A 56 0.956 -8.563 -10.060 1.00 0.84 N ATOM 878 CA VAL A 56 -0.257 -7.986 -9.497 1.00 0.82 C ATOM 879 C VAL A 56 -1.135 -7.481 -10.639 1.00 0.95 C ATOM 880 O VAL A 56 -0.646 -7.168 -11.729 1.00 1.43 O ATOM 881 CB VAL A 56 0.065 -6.871 -8.487 1.00 0.87 C ATOM 882 CG1 VAL A 56 1.100 -5.922 -9.079 1.00 1.30 C ATOM 883 CG2 VAL A 56 -1.136 -6.057 -8.001 1.00 1.30 C ATOM 0 H VAL A 56 1.689 -7.875 -10.236 1.00 0.84 H new ATOM 0 HA VAL A 56 -0.799 -8.752 -8.942 1.00 0.82 H new ATOM 0 HB VAL A 56 0.446 -7.391 -7.608 1.00 0.87 H new ATOM 0 HG11 VAL A 56 1.325 -5.134 -8.360 1.00 1.30 H new ATOM 0 HG12 VAL A 56 2.011 -6.475 -9.308 1.00 1.30 H new ATOM 0 HG13 VAL A 56 0.706 -5.478 -9.993 1.00 1.30 H new ATOM 0 HG21 VAL A 56 -0.800 -5.299 -7.294 1.00 1.30 H new ATOM 0 HG22 VAL A 56 -1.615 -5.572 -8.852 1.00 1.30 H new ATOM 0 HG23 VAL A 56 -1.850 -6.719 -7.511 1.00 1.30 H new ATOM 893 N GLU A 57 -2.429 -7.383 -10.345 1.00 0.82 N ATOM 894 CA GLU A 57 -3.466 -6.883 -11.228 1.00 1.01 C ATOM 895 C GLU A 57 -4.599 -6.303 -10.370 1.00 1.08 C ATOM 896 O GLU A 57 -5.774 -6.430 -10.703 1.00 2.04 O ATOM 897 CB GLU A 57 -3.930 -8.056 -12.093 1.00 1.43 C ATOM 898 CG GLU A 57 -4.837 -7.730 -13.282 1.00 1.91 C ATOM 899 CD GLU A 57 -5.420 -9.031 -13.776 1.00 2.85 C ATOM 900 OE1 GLU A 57 -4.672 -9.809 -14.405 1.00 3.30 O ATOM 901 OE2 GLU A 57 -6.582 -9.317 -13.425 1.00 4.15 O ATOM 0 H GLU A 57 -2.796 -7.666 -9.436 1.00 0.82 H new ATOM 0 HA GLU A 57 -3.111 -6.086 -11.882 1.00 1.01 H new ATOM 0 HB2 GLU A 57 -3.045 -8.567 -12.473 1.00 1.43 H new ATOM 0 HB3 GLU A 57 -4.455 -8.763 -11.451 1.00 1.43 H new ATOM 0 HG2 GLU A 57 -5.629 -7.044 -12.983 1.00 1.91 H new ATOM 0 HG3 GLU A 57 -4.271 -7.238 -14.073 1.00 1.91 H new ATOM 908 N THR A 58 -4.264 -5.672 -9.249 1.00 0.83 N ATOM 909 CA THR A 58 -5.203 -4.868 -8.489 1.00 0.86 C ATOM 910 C THR A 58 -4.451 -3.635 -8.005 1.00 0.94 C ATOM 911 O THR A 58 -3.239 -3.707 -7.803 1.00 1.03 O ATOM 912 CB THR A 58 -5.832 -5.674 -7.338 1.00 0.90 C ATOM 913 OG1 THR A 58 -4.844 -6.394 -6.625 1.00 1.06 O ATOM 914 CG2 THR A 58 -6.841 -6.710 -7.846 1.00 0.92 C ATOM 0 H THR A 58 -3.328 -5.707 -8.844 1.00 0.83 H new ATOM 0 HA THR A 58 -6.044 -4.560 -9.111 1.00 0.86 H new ATOM 0 HB THR A 58 -6.329 -4.942 -6.701 1.00 0.90 H new ATOM 0 HG1 THR A 58 -3.990 -5.916 -6.677 1.00 1.06 H new ATOM 0 HG21 THR A 58 -7.260 -7.255 -7.000 1.00 0.92 H new ATOM 0 HG22 THR A 58 -7.642 -6.204 -8.384 1.00 0.92 H new ATOM 0 HG23 THR A 58 -6.339 -7.409 -8.516 1.00 0.92 H new ATOM 922 N VAL A 59 -5.151 -2.516 -7.846 1.00 1.15 N ATOM 923 CA VAL A 59 -4.626 -1.318 -7.208 1.00 1.10 C ATOM 924 C VAL A 59 -5.363 -1.155 -5.876 1.00 1.08 C ATOM 925 O VAL A 59 -6.486 -1.653 -5.777 1.00 1.28 O ATOM 926 CB VAL A 59 -4.786 -0.109 -8.156 1.00 1.31 C ATOM 927 CG1 VAL A 59 -4.123 -0.389 -9.513 1.00 1.59 C ATOM 928 CG2 VAL A 59 -6.251 0.277 -8.399 1.00 1.54 C ATOM 0 H VAL A 59 -6.115 -2.417 -8.163 1.00 1.15 H new ATOM 0 HA VAL A 59 -3.558 -1.392 -7.002 1.00 1.10 H new ATOM 0 HB VAL A 59 -4.295 0.726 -7.655 1.00 1.31 H new ATOM 0 HG11 VAL A 59 -4.248 0.476 -10.164 1.00 1.59 H new ATOM 0 HG12 VAL A 59 -3.060 -0.582 -9.366 1.00 1.59 H new ATOM 0 HG13 VAL A 59 -4.589 -1.260 -9.973 1.00 1.59 H new ATOM 0 HG21 VAL A 59 -6.295 1.133 -9.073 1.00 1.54 H new ATOM 0 HG22 VAL A 59 -6.780 -0.565 -8.846 1.00 1.54 H new ATOM 0 HG23 VAL A 59 -6.721 0.538 -7.451 1.00 1.54 H new ATOM 938 N PRO A 60 -4.799 -0.489 -4.852 1.00 0.93 N ATOM 939 CA PRO A 60 -3.475 0.102 -4.819 1.00 0.80 C ATOM 940 C PRO A 60 -2.439 -0.971 -4.487 1.00 0.60 C ATOM 941 O PRO A 60 -2.757 -2.156 -4.388 1.00 0.69 O ATOM 942 CB PRO A 60 -3.567 1.137 -3.691 1.00 0.80 C ATOM 943 CG PRO A 60 -4.444 0.429 -2.666 1.00 0.82 C ATOM 944 CD PRO A 60 -5.453 -0.271 -3.571 1.00 0.99 C ATOM 0 HA PRO A 60 -3.174 0.546 -5.768 1.00 0.80 H new ATOM 0 HB2 PRO A 60 -2.586 1.383 -3.285 1.00 0.80 H new ATOM 0 HB3 PRO A 60 -4.014 2.071 -4.032 1.00 0.80 H new ATOM 0 HG2 PRO A 60 -3.878 -0.277 -2.058 1.00 0.82 H new ATOM 0 HG3 PRO A 60 -4.922 1.129 -1.981 1.00 0.82 H new ATOM 0 HD2 PRO A 60 -5.770 -1.218 -3.134 1.00 0.99 H new ATOM 0 HD3 PRO A 60 -6.348 0.339 -3.694 1.00 0.99 H new ATOM 952 N GLN A 61 -1.204 -0.533 -4.279 1.00 0.51 N ATOM 953 CA GLN A 61 -0.089 -1.337 -3.842 1.00 0.49 C ATOM 954 C GLN A 61 0.662 -0.565 -2.766 1.00 0.50 C ATOM 955 O GLN A 61 1.327 0.422 -3.066 1.00 0.67 O ATOM 956 CB GLN A 61 0.830 -1.686 -5.021 1.00 0.72 C ATOM 957 CG GLN A 61 0.673 -0.906 -6.332 1.00 1.78 C ATOM 958 CD GLN A 61 -0.538 -1.360 -7.128 1.00 2.10 C ATOM 959 OE1 GLN A 61 -1.409 -0.554 -7.435 1.00 3.54 O ATOM 960 NE2 GLN A 61 -0.602 -2.644 -7.461 1.00 1.90 N ATOM 0 H GLN A 61 -0.948 0.444 -4.420 1.00 0.51 H new ATOM 0 HA GLN A 61 -0.449 -2.281 -3.431 1.00 0.49 H new ATOM 0 HB2 GLN A 61 1.860 -1.564 -4.685 1.00 0.72 H new ATOM 0 HB3 GLN A 61 0.691 -2.743 -5.247 1.00 0.72 H new ATOM 0 HG2 GLN A 61 0.583 0.158 -6.111 1.00 1.78 H new ATOM 0 HG3 GLN A 61 1.571 -1.031 -6.937 1.00 1.78 H new ATOM 0 HE21 GLN A 61 0.146 -3.280 -7.185 1.00 1.90 H new ATOM 0 HE22 GLN A 61 -1.399 -2.994 -7.993 1.00 1.90 H new ATOM 969 N ILE A 62 0.560 -0.978 -1.509 1.00 0.42 N ATOM 970 CA ILE A 62 1.395 -0.445 -0.456 1.00 0.43 C ATOM 971 C ILE A 62 2.719 -1.202 -0.469 1.00 0.43 C ATOM 972 O ILE A 62 2.756 -2.434 -0.528 1.00 0.50 O ATOM 973 CB ILE A 62 0.664 -0.508 0.891 1.00 0.47 C ATOM 974 CG1 ILE A 62 -0.266 0.712 1.052 1.00 0.53 C ATOM 975 CG2 ILE A 62 1.634 -0.544 2.073 1.00 0.52 C ATOM 976 CD1 ILE A 62 -1.430 0.338 1.951 1.00 0.95 C ATOM 0 H ILE A 62 -0.102 -1.689 -1.198 1.00 0.42 H new ATOM 0 HA ILE A 62 1.612 0.610 -0.621 1.00 0.43 H new ATOM 0 HB ILE A 62 0.084 -1.431 0.892 1.00 0.47 H new ATOM 0 HG12 ILE A 62 0.285 1.550 1.480 1.00 0.53 H new ATOM 0 HG13 ILE A 62 -0.633 1.036 0.078 1.00 0.53 H new ATOM 0 HG21 ILE A 62 1.070 -0.588 3.005 1.00 0.52 H new ATOM 0 HG22 ILE A 62 2.273 -1.424 1.993 1.00 0.52 H new ATOM 0 HG23 ILE A 62 2.251 0.354 2.065 1.00 0.52 H new ATOM 0 HD11 ILE A 62 -2.090 1.197 2.068 1.00 0.95 H new ATOM 0 HD12 ILE A 62 -1.984 -0.487 1.504 1.00 0.95 H new ATOM 0 HD13 ILE A 62 -1.053 0.035 2.928 1.00 0.95 H new ATOM 988 N PHE A 63 3.815 -0.457 -0.425 1.00 0.42 N ATOM 989 CA PHE A 63 5.139 -0.985 -0.186 1.00 0.41 C ATOM 990 C PHE A 63 5.506 -0.590 1.235 1.00 0.44 C ATOM 991 O PHE A 63 5.504 0.600 1.549 1.00 0.64 O ATOM 992 CB PHE A 63 6.137 -0.403 -1.185 1.00 0.43 C ATOM 993 CG PHE A 63 6.092 -1.035 -2.563 1.00 0.48 C ATOM 994 CD1 PHE A 63 4.980 -0.827 -3.402 1.00 1.63 C ATOM 995 CD2 PHE A 63 7.196 -1.771 -3.037 1.00 2.18 C ATOM 996 CE1 PHE A 63 4.990 -1.322 -4.716 1.00 1.57 C ATOM 997 CE2 PHE A 63 7.214 -2.242 -4.360 1.00 2.28 C ATOM 998 CZ PHE A 63 6.119 -2.001 -5.203 1.00 0.69 C ATOM 0 H PHE A 63 3.801 0.554 -0.558 1.00 0.42 H new ATOM 0 HA PHE A 63 5.162 -2.068 -0.310 1.00 0.41 H new ATOM 0 HB2 PHE A 63 5.951 0.666 -1.284 1.00 0.43 H new ATOM 0 HB3 PHE A 63 7.143 -0.515 -0.781 1.00 0.43 H new ATOM 0 HD1 PHE A 63 4.120 -0.287 -3.035 1.00 1.63 H new ATOM 0 HD2 PHE A 63 8.030 -1.973 -2.382 1.00 2.18 H new ATOM 0 HE1 PHE A 63 4.129 -1.181 -5.353 1.00 1.57 H new ATOM 0 HE2 PHE A 63 8.070 -2.789 -4.728 1.00 2.28 H new ATOM 0 HZ PHE A 63 6.144 -2.338 -6.229 1.00 0.69 H new ATOM 1008 N VAL A 64 5.796 -1.573 2.079 1.00 0.37 N ATOM 1009 CA VAL A 64 6.306 -1.355 3.419 1.00 0.42 C ATOM 1010 C VAL A 64 7.818 -1.493 3.320 1.00 0.47 C ATOM 1011 O VAL A 64 8.278 -2.536 2.864 1.00 0.53 O ATOM 1012 CB VAL A 64 5.703 -2.383 4.388 1.00 0.54 C ATOM 1013 CG1 VAL A 64 6.452 -2.339 5.716 1.00 0.78 C ATOM 1014 CG2 VAL A 64 4.233 -2.070 4.686 1.00 0.57 C ATOM 0 H VAL A 64 5.680 -2.559 1.844 1.00 0.37 H new ATOM 0 HA VAL A 64 6.037 -0.372 3.806 1.00 0.42 H new ATOM 0 HB VAL A 64 5.785 -3.362 3.917 1.00 0.54 H new ATOM 0 HG11 VAL A 64 6.021 -3.070 6.401 1.00 0.78 H new ATOM 0 HG12 VAL A 64 7.503 -2.574 5.549 1.00 0.78 H new ATOM 0 HG13 VAL A 64 6.367 -1.342 6.149 1.00 0.78 H new ATOM 0 HG21 VAL A 64 3.835 -2.815 5.375 1.00 0.57 H new ATOM 0 HG22 VAL A 64 4.156 -1.081 5.137 1.00 0.57 H new ATOM 0 HG23 VAL A 64 3.661 -2.091 3.758 1.00 0.57 H new ATOM 1024 N ASP A 65 8.572 -0.463 3.715 1.00 0.55 N ATOM 1025 CA ASP A 65 10.033 -0.430 3.671 1.00 0.72 C ATOM 1026 C ASP A 65 10.543 -1.045 2.360 1.00 0.90 C ATOM 1027 O ASP A 65 11.345 -1.978 2.340 1.00 2.02 O ATOM 1028 CB ASP A 65 10.614 -1.063 4.947 1.00 0.87 C ATOM 1029 CG ASP A 65 10.399 -0.170 6.152 1.00 1.74 C ATOM 1030 OD1 ASP A 65 11.098 0.865 6.234 1.00 2.44 O ATOM 1031 OD2 ASP A 65 9.551 -0.497 7.006 1.00 3.05 O ATOM 0 H ASP A 65 8.168 0.397 4.086 1.00 0.55 H new ATOM 0 HA ASP A 65 10.390 0.600 3.664 1.00 0.72 H new ATOM 0 HB2 ASP A 65 10.145 -2.031 5.121 1.00 0.87 H new ATOM 0 HB3 ASP A 65 11.680 -1.245 4.812 1.00 0.87 H new ATOM 1036 N GLN A 66 10.017 -0.504 1.261 1.00 0.68 N ATOM 1037 CA GLN A 66 10.191 -0.900 -0.130 1.00 0.69 C ATOM 1038 C GLN A 66 10.151 -2.408 -0.418 1.00 0.66 C ATOM 1039 O GLN A 66 10.687 -2.846 -1.433 1.00 1.02 O ATOM 1040 CB GLN A 66 11.327 -0.119 -0.815 1.00 1.18 C ATOM 1041 CG GLN A 66 12.750 -0.627 -0.554 1.00 1.94 C ATOM 1042 CD GLN A 66 13.244 -1.602 -1.616 1.00 2.74 C ATOM 1043 OE1 GLN A 66 13.190 -1.307 -2.807 1.00 3.38 O ATOM 1044 NE2 GLN A 66 13.727 -2.772 -1.224 1.00 3.93 N ATOM 0 H GLN A 66 9.397 0.303 1.334 1.00 0.68 H new ATOM 0 HA GLN A 66 9.274 -0.586 -0.629 1.00 0.69 H new ATOM 0 HB2 GLN A 66 11.151 -0.131 -1.891 1.00 1.18 H new ATOM 0 HB3 GLN A 66 11.270 0.921 -0.494 1.00 1.18 H new ATOM 0 HG2 GLN A 66 13.430 0.224 -0.507 1.00 1.94 H new ATOM 0 HG3 GLN A 66 12.782 -1.114 0.420 1.00 1.94 H new ATOM 0 HE21 GLN A 66 13.765 -3.001 -0.231 1.00 3.93 H new ATOM 0 HE22 GLN A 66 14.061 -3.443 -1.915 1.00 3.93 H new ATOM 1053 N GLN A 67 9.450 -3.205 0.384 1.00 0.52 N ATOM 1054 CA GLN A 67 8.988 -4.517 -0.021 1.00 0.56 C ATOM 1055 C GLN A 67 7.525 -4.326 -0.403 1.00 0.46 C ATOM 1056 O GLN A 67 6.750 -3.731 0.347 1.00 0.47 O ATOM 1057 CB GLN A 67 9.154 -5.531 1.117 1.00 0.66 C ATOM 1058 CG GLN A 67 8.193 -6.715 0.960 1.00 0.82 C ATOM 1059 CD GLN A 67 8.689 -7.932 1.724 1.00 1.14 C ATOM 1060 OE1 GLN A 67 8.711 -7.931 2.951 1.00 1.94 O ATOM 1061 NE2 GLN A 67 9.122 -8.964 1.009 1.00 2.18 N ATOM 0 H GLN A 67 9.188 -2.952 1.337 1.00 0.52 H new ATOM 0 HA GLN A 67 9.564 -4.917 -0.855 1.00 0.56 H new ATOM 0 HB2 GLN A 67 10.181 -5.895 1.134 1.00 0.66 H new ATOM 0 HB3 GLN A 67 8.974 -5.039 2.073 1.00 0.66 H new ATOM 0 HG2 GLN A 67 7.204 -6.434 1.321 1.00 0.82 H new ATOM 0 HG3 GLN A 67 8.088 -6.964 -0.096 1.00 0.82 H new ATOM 0 HE21 GLN A 67 9.088 -8.929 -0.010 1.00 2.18 H new ATOM 0 HE22 GLN A 67 9.488 -9.792 1.479 1.00 2.18 H new ATOM 1070 N HIS A 68 7.150 -4.830 -1.574 1.00 0.49 N ATOM 1071 CA HIS A 68 5.767 -4.887 -2.003 1.00 0.45 C ATOM 1072 C HIS A 68 4.957 -5.706 -1.004 1.00 0.40 C ATOM 1073 O HIS A 68 5.263 -6.875 -0.776 1.00 0.51 O ATOM 1074 CB HIS A 68 5.746 -5.526 -3.390 1.00 0.60 C ATOM 1075 CG HIS A 68 4.385 -5.950 -3.845 1.00 0.68 C ATOM 1076 ND1 HIS A 68 3.748 -7.145 -3.590 1.00 0.78 N ATOM 1077 CD2 HIS A 68 3.549 -5.175 -4.582 1.00 0.86 C ATOM 1078 CE1 HIS A 68 2.529 -7.067 -4.154 1.00 0.78 C ATOM 1079 NE2 HIS A 68 2.357 -5.878 -4.764 1.00 0.83 N ATOM 0 H HIS A 68 7.807 -5.212 -2.254 1.00 0.49 H new ATOM 0 HA HIS A 68 5.323 -3.893 -2.050 1.00 0.45 H new ATOM 0 HB2 HIS A 68 6.155 -4.818 -4.111 1.00 0.60 H new ATOM 0 HB3 HIS A 68 6.404 -6.395 -3.388 1.00 0.60 H new ATOM 0 HD2 HIS A 68 3.768 -4.188 -4.961 1.00 0.86 H new ATOM 0 HE1 HIS A 68 1.788 -7.852 -4.122 1.00 0.78 H new ATOM 0 HE2 HIS A 68 1.525 -5.557 -5.258 1.00 0.83 H new ATOM 1087 N ILE A 69 3.905 -5.121 -0.440 1.00 0.40 N ATOM 1088 CA ILE A 69 2.942 -5.844 0.372 1.00 0.49 C ATOM 1089 C ILE A 69 1.752 -6.240 -0.491 1.00 0.54 C ATOM 1090 O ILE A 69 1.404 -7.419 -0.559 1.00 0.76 O ATOM 1091 CB ILE A 69 2.537 -4.966 1.558 1.00 0.58 C ATOM 1092 CG1 ILE A 69 3.715 -4.734 2.515 1.00 0.60 C ATOM 1093 CG2 ILE A 69 1.339 -5.549 2.297 1.00 0.80 C ATOM 1094 CD1 ILE A 69 4.400 -6.017 2.988 1.00 0.64 C ATOM 0 H ILE A 69 3.699 -4.127 -0.536 1.00 0.40 H new ATOM 0 HA ILE A 69 3.376 -6.762 0.769 1.00 0.49 H new ATOM 0 HB ILE A 69 2.241 -3.997 1.157 1.00 0.58 H new ATOM 0 HG12 ILE A 69 4.453 -4.103 2.019 1.00 0.60 H new ATOM 0 HG13 ILE A 69 3.358 -4.184 3.386 1.00 0.60 H new ATOM 0 HG21 ILE A 69 1.077 -4.901 3.134 1.00 0.80 H new ATOM 0 HG22 ILE A 69 0.491 -5.622 1.616 1.00 0.80 H new ATOM 0 HG23 ILE A 69 1.590 -6.541 2.671 1.00 0.80 H new ATOM 0 HD11 ILE A 69 5.220 -5.765 3.660 1.00 0.64 H new ATOM 0 HD12 ILE A 69 3.679 -6.642 3.515 1.00 0.64 H new ATOM 0 HD13 ILE A 69 4.790 -6.560 2.127 1.00 0.64 H new ATOM 1106 N GLY A 70 1.138 -5.256 -1.143 1.00 0.51 N ATOM 1107 CA GLY A 70 -0.083 -5.408 -1.922 1.00 0.60 C ATOM 1108 C GLY A 70 -1.096 -4.360 -1.470 1.00 0.62 C ATOM 1109 O GLY A 70 -0.707 -3.381 -0.835 1.00 1.09 O ATOM 0 H GLY A 70 1.491 -4.299 -1.142 1.00 0.51 H new ATOM 0 HA2 GLY A 70 0.131 -5.291 -2.984 1.00 0.60 H new ATOM 0 HA3 GLY A 70 -0.492 -6.409 -1.788 1.00 0.60 H new ATOM 1113 N GLY A 71 -2.370 -4.536 -1.806 1.00 0.72 N ATOM 1114 CA GLY A 71 -3.433 -3.612 -1.451 1.00 0.96 C ATOM 1115 C GLY A 71 -3.881 -3.828 -0.008 1.00 0.75 C ATOM 1116 O GLY A 71 -3.100 -4.275 0.826 1.00 0.70 O ATOM 0 H GLY A 71 -2.695 -5.340 -2.342 1.00 0.72 H new ATOM 0 HA2 GLY A 71 -3.087 -2.586 -1.579 1.00 0.96 H new ATOM 0 HA3 GLY A 71 -4.280 -3.749 -2.124 1.00 0.96 H new ATOM 1120 N TYR A 72 -5.131 -3.500 0.313 1.00 0.69 N ATOM 1121 CA TYR A 72 -5.640 -3.613 1.668 1.00 0.59 C ATOM 1122 C TYR A 72 -5.580 -5.043 2.145 1.00 0.60 C ATOM 1123 O TYR A 72 -4.997 -5.301 3.183 1.00 0.59 O ATOM 1124 CB TYR A 72 -7.108 -3.172 1.758 1.00 0.61 C ATOM 1125 CG TYR A 72 -7.875 -3.759 2.933 1.00 0.51 C ATOM 1126 CD1 TYR A 72 -7.467 -3.499 4.256 1.00 1.30 C ATOM 1127 CD2 TYR A 72 -8.923 -4.669 2.690 1.00 1.25 C ATOM 1128 CE1 TYR A 72 -8.157 -4.087 5.331 1.00 1.29 C ATOM 1129 CE2 TYR A 72 -9.559 -5.311 3.764 1.00 1.43 C ATOM 1130 CZ TYR A 72 -9.196 -4.997 5.082 1.00 0.85 C ATOM 1131 OH TYR A 72 -9.839 -5.610 6.111 1.00 1.18 O ATOM 0 H TYR A 72 -5.813 -3.150 -0.360 1.00 0.69 H new ATOM 0 HA TYR A 72 -5.014 -2.969 2.286 1.00 0.59 H new ATOM 0 HB2 TYR A 72 -7.143 -2.085 1.825 1.00 0.61 H new ATOM 0 HB3 TYR A 72 -7.615 -3.451 0.834 1.00 0.61 H new ATOM 0 HD1 TYR A 72 -6.625 -2.849 4.444 1.00 1.30 H new ATOM 0 HD2 TYR A 72 -9.237 -4.873 1.677 1.00 1.25 H new ATOM 0 HE1 TYR A 72 -7.888 -3.839 6.347 1.00 1.29 H new ATOM 0 HE2 TYR A 72 -10.327 -6.046 3.576 1.00 1.43 H new ATOM 0 HH TYR A 72 -10.531 -6.206 5.756 1.00 1.18 H new ATOM 1141 N THR A 73 -6.270 -5.952 1.480 1.00 0.72 N ATOM 1142 CA THR A 73 -6.435 -7.299 1.982 1.00 0.83 C ATOM 1143 C THR A 73 -5.063 -7.975 2.082 1.00 0.80 C ATOM 1144 O THR A 73 -4.778 -8.735 3.014 1.00 0.88 O ATOM 1145 CB THR A 73 -7.525 -8.005 1.175 1.00 1.26 C ATOM 1146 OG1 THR A 73 -8.616 -8.310 2.021 1.00 2.87 O ATOM 1147 CG2 THR A 73 -7.025 -9.273 0.514 1.00 1.61 C ATOM 0 H THR A 73 -6.727 -5.777 0.585 1.00 0.72 H new ATOM 0 HA THR A 73 -6.809 -7.335 3.005 1.00 0.83 H new ATOM 0 HB THR A 73 -7.837 -7.325 0.382 1.00 1.26 H new ATOM 0 HG1 THR A 73 -9.447 -8.294 1.502 1.00 2.87 H new ATOM 0 HG21 THR A 73 -7.837 -9.736 -0.046 1.00 1.61 H new ATOM 0 HG22 THR A 73 -6.207 -9.031 -0.165 1.00 1.61 H new ATOM 0 HG23 THR A 73 -6.670 -9.966 1.277 1.00 1.61 H new ATOM 1155 N ASP A 74 -4.179 -7.648 1.144 1.00 0.82 N ATOM 1156 CA ASP A 74 -2.795 -8.069 1.197 1.00 0.82 C ATOM 1157 C ASP A 74 -2.130 -7.485 2.448 1.00 0.71 C ATOM 1158 O ASP A 74 -1.350 -8.155 3.125 1.00 0.78 O ATOM 1159 CB ASP A 74 -2.064 -7.581 -0.056 1.00 0.84 C ATOM 1160 CG ASP A 74 -2.716 -7.996 -1.359 1.00 1.07 C ATOM 1161 OD1 ASP A 74 -2.641 -9.194 -1.692 1.00 1.56 O ATOM 1162 OD2 ASP A 74 -3.211 -7.106 -2.086 1.00 2.19 O ATOM 0 H ASP A 74 -4.409 -7.082 0.327 1.00 0.82 H new ATOM 0 HA ASP A 74 -2.746 -9.157 1.240 1.00 0.82 H new ATOM 0 HB2 ASP A 74 -2.001 -6.493 -0.025 1.00 0.84 H new ATOM 0 HB3 ASP A 74 -1.042 -7.960 -0.037 1.00 0.84 H new ATOM 1167 N PHE A 75 -2.375 -6.207 2.726 1.00 0.56 N ATOM 1168 CA PHE A 75 -1.703 -5.470 3.783 1.00 0.46 C ATOM 1169 C PHE A 75 -2.199 -5.933 5.145 1.00 0.47 C ATOM 1170 O PHE A 75 -1.387 -6.177 6.023 1.00 0.54 O ATOM 1171 CB PHE A 75 -1.921 -3.959 3.578 1.00 0.40 C ATOM 1172 CG PHE A 75 -1.359 -3.010 4.623 1.00 0.47 C ATOM 1173 CD1 PHE A 75 -0.130 -3.272 5.259 1.00 1.94 C ATOM 1174 CD2 PHE A 75 -1.956 -1.746 4.778 1.00 1.52 C ATOM 1175 CE1 PHE A 75 0.472 -2.297 6.074 1.00 2.14 C ATOM 1176 CE2 PHE A 75 -1.366 -0.782 5.611 1.00 1.43 C ATOM 1177 CZ PHE A 75 -0.153 -1.055 6.261 1.00 0.90 C ATOM 0 H PHE A 75 -3.057 -5.649 2.213 1.00 0.56 H new ATOM 0 HA PHE A 75 -0.631 -5.665 3.743 1.00 0.46 H new ATOM 0 HB2 PHE A 75 -1.491 -3.687 2.614 1.00 0.40 H new ATOM 0 HB3 PHE A 75 -2.994 -3.783 3.509 1.00 0.40 H new ATOM 0 HD1 PHE A 75 0.353 -4.228 5.120 1.00 1.94 H new ATOM 0 HD2 PHE A 75 -2.872 -1.516 4.254 1.00 1.52 H new ATOM 0 HE1 PHE A 75 1.416 -2.504 6.556 1.00 2.14 H new ATOM 0 HE2 PHE A 75 -1.848 0.174 5.752 1.00 1.43 H new ATOM 0 HZ PHE A 75 0.298 -0.312 6.903 1.00 0.90 H new ATOM 1187 N ALA A 76 -3.507 -6.091 5.328 1.00 0.50 N ATOM 1188 CA ALA A 76 -4.110 -6.631 6.529 1.00 0.55 C ATOM 1189 C ALA A 76 -3.402 -7.929 6.888 1.00 0.60 C ATOM 1190 O ALA A 76 -2.931 -8.088 8.010 1.00 0.68 O ATOM 1191 CB ALA A 76 -5.609 -6.857 6.307 1.00 0.62 C ATOM 0 H ALA A 76 -4.193 -5.836 4.617 1.00 0.50 H new ATOM 0 HA ALA A 76 -4.002 -5.928 7.355 1.00 0.55 H new ATOM 0 HB1 ALA A 76 -6.054 -7.263 7.215 1.00 0.62 H new ATOM 0 HB2 ALA A 76 -6.087 -5.909 6.061 1.00 0.62 H new ATOM 0 HB3 ALA A 76 -5.753 -7.560 5.486 1.00 0.62 H new ATOM 1197 N ALA A 77 -3.268 -8.835 5.918 1.00 0.64 N ATOM 1198 CA ALA A 77 -2.524 -10.060 6.139 1.00 0.69 C ATOM 1199 C ALA A 77 -1.136 -9.760 6.710 1.00 0.66 C ATOM 1200 O ALA A 77 -0.800 -10.287 7.769 1.00 0.77 O ATOM 1201 CB ALA A 77 -2.460 -10.892 4.861 1.00 0.74 C ATOM 0 H ALA A 77 -3.664 -8.739 4.983 1.00 0.64 H new ATOM 0 HA ALA A 77 -3.050 -10.658 6.883 1.00 0.69 H new ATOM 0 HB1 ALA A 77 -1.897 -11.806 5.050 1.00 0.74 H new ATOM 0 HB2 ALA A 77 -3.471 -11.147 4.542 1.00 0.74 H new ATOM 0 HB3 ALA A 77 -1.966 -10.318 4.077 1.00 0.74 H new ATOM 1207 N TRP A 78 -0.355 -8.899 6.048 1.00 0.59 N ATOM 1208 CA TRP A 78 1.002 -8.589 6.485 1.00 0.61 C ATOM 1209 C TRP A 78 0.978 -8.036 7.920 1.00 0.58 C ATOM 1210 O TRP A 78 1.757 -8.451 8.774 1.00 0.60 O ATOM 1211 CB TRP A 78 1.652 -7.560 5.550 1.00 0.58 C ATOM 1212 CG TRP A 78 3.026 -7.132 5.984 1.00 0.69 C ATOM 1213 CD1 TRP A 78 4.163 -7.812 5.708 1.00 0.86 C ATOM 1214 CD2 TRP A 78 3.428 -6.037 6.865 1.00 0.73 C ATOM 1215 NE1 TRP A 78 5.235 -7.195 6.314 1.00 0.99 N ATOM 1216 CE2 TRP A 78 4.838 -6.112 7.068 1.00 0.92 C ATOM 1217 CE3 TRP A 78 2.741 -5.006 7.540 1.00 0.70 C ATOM 1218 CZ2 TRP A 78 5.525 -5.226 7.911 1.00 1.06 C ATOM 1219 CZ3 TRP A 78 3.417 -4.117 8.397 1.00 0.88 C ATOM 1220 CH2 TRP A 78 4.804 -4.233 8.594 1.00 1.05 C ATOM 0 H TRP A 78 -0.645 -8.405 5.204 1.00 0.59 H new ATOM 0 HA TRP A 78 1.589 -9.507 6.458 1.00 0.61 H new ATOM 0 HB2 TRP A 78 1.712 -7.981 4.547 1.00 0.58 H new ATOM 0 HB3 TRP A 78 1.010 -6.681 5.489 1.00 0.58 H new ATOM 0 HD1 TRP A 78 4.221 -8.705 5.103 1.00 0.86 H new ATOM 0 HE1 TRP A 78 6.203 -7.502 6.217 1.00 0.99 H new ATOM 0 HE3 TRP A 78 1.676 -4.897 7.396 1.00 0.70 H new ATOM 0 HZ2 TRP A 78 6.595 -5.306 8.033 1.00 1.06 H new ATOM 0 HZ3 TRP A 78 2.866 -3.340 8.907 1.00 0.88 H new ATOM 0 HH2 TRP A 78 5.314 -3.561 9.268 1.00 1.05 H new ATOM 1231 N VAL A 79 0.094 -7.077 8.191 1.00 0.58 N ATOM 1232 CA VAL A 79 -0.073 -6.477 9.504 1.00 0.60 C ATOM 1233 C VAL A 79 -0.290 -7.588 10.524 1.00 0.63 C ATOM 1234 O VAL A 79 0.339 -7.585 11.579 1.00 0.69 O ATOM 1235 CB VAL A 79 -1.230 -5.459 9.498 1.00 0.63 C ATOM 1236 CG1 VAL A 79 -1.566 -4.977 10.915 1.00 0.70 C ATOM 1237 CG2 VAL A 79 -0.859 -4.230 8.661 1.00 0.69 C ATOM 0 H VAL A 79 -0.536 -6.691 7.487 1.00 0.58 H new ATOM 0 HA VAL A 79 0.824 -5.922 9.778 1.00 0.60 H new ATOM 0 HB VAL A 79 -2.095 -5.968 9.072 1.00 0.63 H new ATOM 0 HG11 VAL A 79 -2.386 -4.261 10.871 1.00 0.70 H new ATOM 0 HG12 VAL A 79 -1.861 -5.828 11.529 1.00 0.70 H new ATOM 0 HG13 VAL A 79 -0.690 -4.499 11.354 1.00 0.70 H new ATOM 0 HG21 VAL A 79 -1.687 -3.522 8.668 1.00 0.69 H new ATOM 0 HG22 VAL A 79 0.027 -3.756 9.083 1.00 0.69 H new ATOM 0 HG23 VAL A 79 -0.652 -4.537 7.636 1.00 0.69 H new ATOM 1247 N LYS A 80 -1.155 -8.552 10.224 1.00 0.68 N ATOM 1248 CA LYS A 80 -1.369 -9.649 11.144 1.00 0.78 C ATOM 1249 C LYS A 80 -0.080 -10.468 11.318 1.00 0.80 C ATOM 1250 O LYS A 80 0.344 -10.690 12.451 1.00 1.68 O ATOM 1251 CB LYS A 80 -2.641 -10.443 10.808 1.00 1.10 C ATOM 1252 CG LYS A 80 -3.915 -9.760 11.360 1.00 1.66 C ATOM 1253 CD LYS A 80 -4.399 -8.561 10.530 1.00 2.73 C ATOM 1254 CE LYS A 80 -5.479 -7.690 11.193 1.00 3.83 C ATOM 1255 NZ LYS A 80 -6.353 -8.408 12.136 1.00 4.17 N ATOM 0 H LYS A 80 -1.707 -8.592 9.367 1.00 0.68 H new ATOM 0 HA LYS A 80 -1.582 -9.257 12.139 1.00 0.78 H new ATOM 0 HB2 LYS A 80 -2.727 -10.549 9.727 1.00 1.10 H new ATOM 0 HB3 LYS A 80 -2.561 -11.448 11.222 1.00 1.10 H new ATOM 0 HG2 LYS A 80 -4.715 -10.498 11.412 1.00 1.66 H new ATOM 0 HG3 LYS A 80 -3.722 -9.427 12.380 1.00 1.66 H new ATOM 0 HD2 LYS A 80 -3.540 -7.931 10.299 1.00 2.73 H new ATOM 0 HD3 LYS A 80 -4.787 -8.931 9.581 1.00 2.73 H new ATOM 0 HE2 LYS A 80 -4.992 -6.870 11.722 1.00 3.83 H new ATOM 0 HE3 LYS A 80 -6.097 -7.244 10.413 1.00 3.83 H new ATOM 0 HZ1 LYS A 80 -7.185 -7.823 12.353 1.00 4.17 H new ATOM 0 HZ2 LYS A 80 -6.662 -9.304 11.709 1.00 4.17 H new ATOM 0 HZ3 LYS A 80 -5.830 -8.605 13.013 1.00 4.17 H new ATOM 1269 N GLU A 81 0.616 -10.799 10.226 1.00 0.89 N ATOM 1270 CA GLU A 81 1.922 -11.455 10.286 1.00 0.86 C ATOM 1271 C GLU A 81 2.965 -10.673 11.098 1.00 0.83 C ATOM 1272 O GLU A 81 4.036 -11.216 11.378 1.00 1.09 O ATOM 1273 CB GLU A 81 2.475 -11.696 8.872 1.00 1.03 C ATOM 1274 CG GLU A 81 1.665 -12.704 8.051 1.00 1.59 C ATOM 1275 CD GLU A 81 2.327 -13.021 6.728 1.00 1.82 C ATOM 1276 OE1 GLU A 81 3.282 -12.319 6.337 1.00 2.68 O ATOM 1277 OE2 GLU A 81 1.914 -14.020 6.101 1.00 2.26 O ATOM 0 H GLU A 81 0.288 -10.619 9.277 1.00 0.89 H new ATOM 0 HA GLU A 81 1.749 -12.402 10.797 1.00 0.86 H new ATOM 0 HB2 GLU A 81 2.504 -10.747 8.337 1.00 1.03 H new ATOM 0 HB3 GLU A 81 3.503 -12.049 8.950 1.00 1.03 H new ATOM 0 HG2 GLU A 81 1.542 -13.623 8.624 1.00 1.59 H new ATOM 0 HG3 GLU A 81 0.667 -12.305 7.870 1.00 1.59 H new ATOM 1284 N ASN A 82 2.731 -9.398 11.416 1.00 1.03 N ATOM 1285 CA ASN A 82 3.723 -8.535 12.042 1.00 1.33 C ATOM 1286 C ASN A 82 3.231 -8.072 13.404 1.00 1.57 C ATOM 1287 O ASN A 82 3.750 -8.490 14.436 1.00 2.04 O ATOM 1288 CB ASN A 82 4.047 -7.353 11.117 1.00 1.54 C ATOM 1289 CG ASN A 82 5.036 -7.795 10.048 1.00 1.51 C ATOM 1290 OD1 ASN A 82 6.230 -7.517 10.145 1.00 2.11 O ATOM 1291 ND2 ASN A 82 4.555 -8.502 9.039 1.00 1.29 N ATOM 0 H ASN A 82 1.838 -8.936 11.243 1.00 1.03 H new ATOM 0 HA ASN A 82 4.645 -9.094 12.200 1.00 1.33 H new ATOM 0 HB2 ASN A 82 3.134 -6.983 10.651 1.00 1.54 H new ATOM 0 HB3 ASN A 82 4.466 -6.530 11.696 1.00 1.54 H new ATOM 0 HD21 ASN A 82 5.181 -8.837 8.307 1.00 1.29 H new ATOM 0 HD22 ASN A 82 3.558 -8.713 8.993 1.00 1.29 H new ATOM 1298 N LEU A 83 2.245 -7.183 13.417 1.00 1.40 N ATOM 1299 CA LEU A 83 1.757 -6.544 14.625 1.00 1.63 C ATOM 1300 C LEU A 83 0.734 -7.439 15.323 1.00 1.75 C ATOM 1301 O LEU A 83 0.629 -7.393 16.549 1.00 2.27 O ATOM 1302 CB LEU A 83 1.120 -5.191 14.272 1.00 1.61 C ATOM 1303 CG LEU A 83 1.996 -4.295 13.380 1.00 1.36 C ATOM 1304 CD1 LEU A 83 1.293 -2.947 13.200 1.00 1.68 C ATOM 1305 CD2 LEU A 83 3.378 -4.038 13.993 1.00 1.68 C ATOM 0 H LEU A 83 1.757 -6.884 12.573 1.00 1.40 H new ATOM 0 HA LEU A 83 2.595 -6.381 15.303 1.00 1.63 H new ATOM 0 HB2 LEU A 83 0.171 -5.370 13.767 1.00 1.61 H new ATOM 0 HB3 LEU A 83 0.895 -4.656 15.195 1.00 1.61 H new ATOM 0 HG LEU A 83 2.137 -4.809 12.429 1.00 1.36 H new ATOM 0 HD11 LEU A 83 1.903 -2.300 12.569 1.00 1.68 H new ATOM 0 HD12 LEU A 83 0.322 -3.103 12.729 1.00 1.68 H new ATOM 0 HD13 LEU A 83 1.153 -2.477 14.173 1.00 1.68 H new ATOM 0 HD21 LEU A 83 3.959 -3.401 13.326 1.00 1.68 H new ATOM 0 HD22 LEU A 83 3.262 -3.544 14.958 1.00 1.68 H new ATOM 0 HD23 LEU A 83 3.897 -4.987 14.131 1.00 1.68 H new ATOM 1317 N ASP A 84 -0.020 -8.227 14.550 1.00 1.51 N ATOM 1318 CA ASP A 84 -1.140 -9.060 14.991 1.00 1.87 C ATOM 1319 C ASP A 84 -2.136 -8.294 15.846 1.00 3.21 C ATOM 1320 O ASP A 84 -2.391 -8.644 17.000 1.00 3.64 O ATOM 1321 CB ASP A 84 -0.687 -10.408 15.561 1.00 2.14 C ATOM 1322 CG ASP A 84 -1.650 -11.515 15.181 1.00 3.30 C ATOM 1323 OD1 ASP A 84 -2.878 -11.313 15.308 1.00 3.62 O ATOM 1324 OD2 ASP A 84 -1.182 -12.576 14.720 1.00 4.65 O ATOM 0 H ASP A 84 0.145 -8.304 13.546 1.00 1.51 H new ATOM 0 HA ASP A 84 -1.709 -9.331 14.102 1.00 1.87 H new ATOM 0 HB2 ASP A 84 0.310 -10.646 15.190 1.00 2.14 H new ATOM 0 HB3 ASP A 84 -0.616 -10.341 16.647 1.00 2.14 H new ATOM 1329 N ALA A 85 -2.667 -7.234 15.243 1.00 4.74 N ATOM 1330 CA ALA A 85 -3.813 -6.487 15.715 1.00 6.84 C ATOM 1331 C ALA A 85 -4.967 -6.855 14.785 1.00 8.01 C ATOM 1332 O ALA A 85 -5.590 -5.967 14.207 1.00 9.14 O ATOM 1333 CB ALA A 85 -3.484 -4.993 15.675 1.00 8.03 C ATOM 1334 OXT ALA A 85 -5.000 -7.991 14.319 1.00 8.13 O ATOM 0 H ALA A 85 -2.288 -6.861 14.373 1.00 4.74 H new ATOM 0 HA ALA A 85 -4.082 -6.722 16.745 1.00 6.84 H new ATOM 0 HB1 ALA A 85 -4.342 -4.422 16.029 1.00 8.03 H new ATOM 0 HB2 ALA A 85 -2.625 -4.792 16.316 1.00 8.03 H new ATOM 0 HB3 ALA A 85 -3.250 -4.699 14.652 1.00 8.03 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -5.325 -6.358 -3.514 1.00 3.33 N HETATM 1342 CA1 GSH A 86 -6.387 -5.429 -3.170 1.00 2.08 C HETATM 1343 C1 GSH A 86 -6.698 -5.703 -1.717 1.00 2.24 C HETATM 1344 O11 GSH A 86 -7.091 -4.766 -1.043 1.00 2.64 O HETATM 1345 O12 GSH A 86 -6.156 -6.678 -1.201 1.00 3.33 O HETATM 1346 CB1 GSH A 86 -7.624 -5.603 -4.062 1.00 1.39 C HETATM 1347 CG1 GSH A 86 -8.201 -4.224 -4.392 1.00 1.95 C HETATM 1348 CD1 GSH A 86 -9.299 -4.293 -5.438 1.00 1.66 C HETATM 1349 OE1 GSH A 86 -10.209 -5.113 -5.341 1.00 2.00 O HETATM 1350 N2 GSH A 86 -9.197 -3.460 -6.470 1.00 1.44 N HETATM 1351 CA2 GSH A 86 -9.895 -3.689 -7.728 1.00 1.29 C HETATM 1352 C2 GSH A 86 -8.888 -3.645 -8.861 1.00 1.22 C HETATM 1353 O2 GSH A 86 -7.853 -2.988 -8.733 1.00 1.35 O HETATM 1354 CB2 GSH A 86 -11.055 -2.727 -7.985 1.00 1.71 C HETATM 1355 SG2 GSH A 86 -12.486 -2.829 -6.887 1.00 1.44 S HETATM 1356 N3 GSH A 86 -9.175 -4.383 -9.931 1.00 1.40 N HETATM 1357 CA3 GSH A 86 -8.374 -4.457 -11.133 1.00 1.69 C HETATM 1358 C3 GSH A 86 -8.802 -3.332 -12.058 1.00 2.48 C HETATM 1359 O31 GSH A 86 -8.031 -2.408 -12.290 1.00 3.76 O HETATM 1360 O32 GSH A 86 -9.799 -3.462 -12.756 1.00 2.85 O HETATM 0 HN12 GSH A 86 -4.939 -6.365 -4.458 1.00 3.33 H new HETATM 0 HN11 GSH A 86 -4.965 -7.004 -2.811 1.00 3.33 H new HETATM 0 HG13 GSH A 86 -8.597 -3.771 -3.483 1.00 1.95 H new HETATM 0 HG12 GSH A 86 -7.402 -3.575 -4.750 1.00 1.95 H new HETATM 0 HB23 GSH A 86 -10.665 -1.710 -7.935 1.00 1.71 H new HETATM 0 HB22 GSH A 86 -11.403 -2.886 -9.006 1.00 1.71 H new HETATM 0 HB13 GSH A 86 -7.356 -6.128 -4.979 1.00 1.39 H new HETATM 0 HB12 GSH A 86 -8.372 -6.212 -3.554 1.00 1.39 H new HETATM 0 HA32 GSH A 86 -7.315 -4.368 -10.890 1.00 1.69 H new HETATM 0 HA31 GSH A 86 -8.509 -5.422 -11.621 1.00 1.69 H new HETATM 0 HN3 GSH A 86 -10.028 -4.941 -9.901 1.00 1.40 H new HETATM 0 HN2 GSH A 86 -8.609 -2.632 -6.377 1.00 1.44 H new HETATM 0 HA2 GSH A 86 -10.359 -4.673 -7.666 1.00 1.29 H new HETATM 0 HA1 GSH A 86 -6.077 -4.396 -3.329 1.00 2.08 H new