USER MOD reduce.3.24.130724 H: found=0, std=0, add=617, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 613 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 66 LYS NZ :NH3+ -174:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 69 ASN : amide:sc= 0.853 K(o=2,f=-10!) USER MOD Set 2.1: A 15 THR OG1 : rot 180:sc= -0.205 USER MOD Set 2.2: A 18 GLN : amide:sc= 0.474 K(o=0.27,f=-6.8!) USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.121 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 23:sc= 0.101 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -154:sc= 1.26 (180deg=0.73) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc=0.000664 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -1.37 K(o=-1.4,f=-0.011) USER MOD Single : A 42 HIS : no HD1:sc= -0.0576 X(o=-0.058,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0.00366 USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 57 ASN : amide:sc= 0.866 K(o=0.87,f=-0.93) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.455 -2.815 21.632 1.00 24.13 N ATOM 2 CA GLY A 1 -0.695 -3.482 20.344 1.00 33.43 C ATOM 3 C GLY A 1 -1.026 -4.953 20.559 1.00 15.40 C ATOM 4 O GLY A 1 -1.049 -5.426 21.693 1.00 41.34 O ATOM 0 H1 GLY A 1 -1.191 -2.098 21.794 1.00 24.13 H new ATOM 0 H2 GLY A 1 -0.482 -3.518 22.398 1.00 24.13 H new ATOM 0 H3 GLY A 1 0.478 -2.356 21.617 1.00 24.13 H new ATOM 0 HA2 GLY A 1 -1.516 -2.991 19.821 1.00 33.43 H new ATOM 0 HA3 GLY A 1 0.187 -3.390 19.710 1.00 33.43 H new ATOM 8 N ALA A 2 -1.284 -5.673 19.468 1.00 34.02 N ATOM 9 CA ALA A 2 -1.570 -7.103 19.408 1.00 42.15 C ATOM 10 C ALA A 2 -0.774 -7.687 18.219 1.00 21.24 C ATOM 11 O ALA A 2 -0.270 -6.908 17.401 1.00 52.42 O ATOM 12 CB ALA A 2 -3.092 -7.274 19.264 1.00 20.11 C ATOM 0 H ALA A 2 -1.299 -5.243 18.543 1.00 34.02 H new ATOM 0 HA ALA A 2 -1.266 -7.640 20.307 1.00 42.15 H new ATOM 0 HB1 ALA A 2 -3.336 -8.335 19.217 1.00 20.11 H new ATOM 0 HB2 ALA A 2 -3.591 -6.825 20.122 1.00 20.11 H new ATOM 0 HB3 ALA A 2 -3.428 -6.783 18.351 1.00 20.11 H new ATOM 18 N PRO A 3 -0.606 -9.018 18.091 1.00 71.03 N ATOM 19 CA PRO A 3 0.183 -9.617 17.009 1.00 33.00 C ATOM 20 C PRO A 3 -0.484 -9.458 15.626 1.00 71.05 C ATOM 21 O PRO A 3 -1.528 -8.816 15.489 1.00 3.54 O ATOM 22 CB PRO A 3 0.385 -11.080 17.429 1.00 33.05 C ATOM 23 CG PRO A 3 -0.835 -11.385 18.295 1.00 52.50 C ATOM 24 CD PRO A 3 -1.098 -10.053 18.996 1.00 43.35 C ATOM 0 HA PRO A 3 1.140 -9.113 16.877 1.00 33.00 H new ATOM 0 HB2 PRO A 3 0.436 -11.741 16.564 1.00 33.05 H new ATOM 0 HB3 PRO A 3 1.313 -11.211 17.985 1.00 33.05 H new ATOM 0 HG2 PRO A 3 -1.688 -11.701 17.694 1.00 52.50 H new ATOM 0 HG3 PRO A 3 -0.634 -12.184 19.008 1.00 52.50 H new ATOM 0 HD2 PRO A 3 -2.161 -9.922 19.198 1.00 43.35 H new ATOM 0 HD3 PRO A 3 -0.583 -10.009 19.956 1.00 43.35 H new ATOM 32 N GLY A 4 0.126 -10.030 14.581 1.00 40.12 N ATOM 33 CA GLY A 4 -0.373 -9.983 13.205 1.00 4.31 C ATOM 34 C GLY A 4 0.255 -11.053 12.309 1.00 15.55 C ATOM 35 O GLY A 4 -0.410 -11.609 11.433 1.00 40.30 O ATOM 0 H GLY A 4 0.999 -10.549 14.672 1.00 40.12 H new ATOM 0 HA2 GLY A 4 -1.455 -10.111 13.211 1.00 4.31 H new ATOM 0 HA3 GLY A 4 -0.171 -8.998 12.784 1.00 4.31 H new ATOM 39 N GLY A 5 1.520 -11.408 12.541 1.00 3.21 N ATOM 40 CA GLY A 5 2.168 -12.521 11.857 1.00 21.05 C ATOM 41 C GLY A 5 2.860 -12.056 10.583 1.00 11.11 C ATOM 42 O GLY A 5 4.089 -12.058 10.537 1.00 44.20 O ATOM 0 H GLY A 5 2.122 -10.929 13.210 1.00 3.21 H new ATOM 0 HA2 GLY A 5 2.897 -12.985 12.521 1.00 21.05 H new ATOM 0 HA3 GLY A 5 1.427 -13.283 11.614 1.00 21.05 H new ATOM 46 N LYS A 6 2.121 -11.622 9.557 1.00 15.54 N ATOM 47 CA LYS A 6 2.764 -10.887 8.467 1.00 74.11 C ATOM 48 C LYS A 6 3.155 -9.507 8.985 1.00 2.51 C ATOM 49 O LYS A 6 2.410 -8.902 9.757 1.00 60.22 O ATOM 50 CB LYS A 6 1.854 -10.754 7.237 1.00 51.51 C ATOM 51 CG LYS A 6 2.020 -11.889 6.215 1.00 64.03 C ATOM 52 CD LYS A 6 1.108 -13.092 6.458 1.00 42.20 C ATOM 53 CE LYS A 6 1.434 -14.185 5.429 1.00 44.14 C ATOM 54 NZ LYS A 6 0.282 -15.062 5.121 1.00 2.41 N ATOM 0 H LYS A 6 1.115 -11.760 9.459 1.00 15.54 H new ATOM 0 HA LYS A 6 3.645 -11.443 8.145 1.00 74.11 H new ATOM 0 HB2 LYS A 6 0.816 -10.724 7.567 1.00 51.51 H new ATOM 0 HB3 LYS A 6 2.060 -9.803 6.746 1.00 51.51 H new ATOM 0 HG2 LYS A 6 1.825 -11.495 5.217 1.00 64.03 H new ATOM 0 HG3 LYS A 6 3.057 -12.225 6.228 1.00 64.03 H new ATOM 0 HD2 LYS A 6 1.250 -13.473 7.469 1.00 42.20 H new ATOM 0 HD3 LYS A 6 0.063 -12.795 6.373 1.00 42.20 H new ATOM 0 HE2 LYS A 6 1.781 -13.716 4.508 1.00 44.14 H new ATOM 0 HE3 LYS A 6 2.256 -14.795 5.805 1.00 44.14 H new ATOM 0 HZ1 LYS A 6 0.567 -15.777 4.422 1.00 2.41 H new ATOM 0 HZ2 LYS A 6 -0.036 -15.536 5.991 1.00 2.41 H new ATOM 0 HZ3 LYS A 6 -0.496 -14.490 4.734 1.00 2.41 H new ATOM 68 N SER A 7 4.280 -8.990 8.497 1.00 2.31 N ATOM 69 CA SER A 7 4.686 -7.603 8.661 1.00 43.15 C ATOM 70 C SER A 7 5.309 -7.111 7.348 1.00 32.02 C ATOM 71 O SER A 7 4.586 -6.538 6.531 1.00 33.13 O ATOM 72 CB SER A 7 5.593 -7.432 9.890 1.00 33.02 C ATOM 73 OG SER A 7 4.839 -7.415 11.096 1.00 71.34 O ATOM 0 H SER A 7 4.950 -9.542 7.962 1.00 2.31 H new ATOM 0 HA SER A 7 3.820 -6.973 8.865 1.00 43.15 H new ATOM 0 HB2 SER A 7 6.318 -8.245 9.924 1.00 33.02 H new ATOM 0 HB3 SER A 7 6.158 -6.504 9.800 1.00 33.02 H new ATOM 0 HG SER A 7 3.979 -7.861 10.950 1.00 71.34 H new ATOM 79 N ARG A 8 6.602 -7.346 7.081 1.00 4.24 N ATOM 80 CA ARG A 8 7.339 -6.598 6.051 1.00 64.33 C ATOM 81 C ARG A 8 8.167 -7.481 5.108 1.00 34.50 C ATOM 82 O ARG A 8 9.317 -7.159 4.801 1.00 75.21 O ATOM 83 CB ARG A 8 8.183 -5.496 6.716 1.00 41.04 C ATOM 84 CG ARG A 8 9.306 -6.023 7.630 1.00 71.53 C ATOM 85 CD ARG A 8 10.521 -5.102 7.531 1.00 42.02 C ATOM 86 NE ARG A 8 11.663 -5.634 8.281 1.00 22.12 N ATOM 87 CZ ARG A 8 12.873 -5.077 8.354 1.00 54.33 C ATOM 88 NH1 ARG A 8 13.132 -3.935 7.716 1.00 35.32 N ATOM 89 NH2 ARG A 8 13.823 -5.677 9.060 1.00 72.52 N ATOM 0 H ARG A 8 7.160 -8.049 7.565 1.00 4.24 H new ATOM 0 HA ARG A 8 6.599 -6.134 5.398 1.00 64.33 H new ATOM 0 HB2 ARG A 8 8.625 -4.874 5.938 1.00 41.04 H new ATOM 0 HB3 ARG A 8 7.525 -4.854 7.302 1.00 41.04 H new ATOM 0 HG2 ARG A 8 8.957 -6.072 8.661 1.00 71.53 H new ATOM 0 HG3 ARG A 8 9.581 -7.037 7.338 1.00 71.53 H new ATOM 0 HD2 ARG A 8 10.799 -4.976 6.485 1.00 42.02 H new ATOM 0 HD3 ARG A 8 10.262 -4.115 7.913 1.00 42.02 H new ATOM 0 HE ARG A 8 11.520 -6.506 8.791 1.00 22.12 H new ATOM 0 HH11 ARG A 8 12.402 -3.481 7.167 1.00 35.32 H new ATOM 0 HH12 ARG A 8 14.060 -3.516 7.777 1.00 35.32 H new ATOM 0 HH21 ARG A 8 13.624 -6.555 9.540 1.00 72.52 H new ATOM 0 HH22 ARG A 8 14.752 -5.260 9.123 1.00 72.52 H new ATOM 103 N ARG A 9 7.635 -8.628 4.676 1.00 21.42 N ATOM 104 CA ARG A 9 8.328 -9.456 3.689 1.00 51.43 C ATOM 105 C ARG A 9 8.232 -8.822 2.304 1.00 55.35 C ATOM 106 O ARG A 9 9.258 -8.406 1.764 1.00 31.24 O ATOM 107 CB ARG A 9 7.845 -10.914 3.703 1.00 33.52 C ATOM 108 CG ARG A 9 8.406 -11.679 4.914 1.00 73.42 C ATOM 109 CD ARG A 9 8.267 -13.196 4.752 1.00 44.44 C ATOM 110 NE ARG A 9 6.867 -13.625 4.581 1.00 33.21 N ATOM 111 CZ ARG A 9 6.222 -14.566 5.283 1.00 61.21 C ATOM 112 NH1 ARG A 9 6.732 -15.078 6.395 1.00 31.53 N ATOM 113 NH2 ARG A 9 5.031 -14.971 4.864 1.00 62.50 N ATOM 0 H ARG A 9 6.738 -9.000 4.990 1.00 21.42 H new ATOM 0 HA ARG A 9 9.382 -9.496 3.966 1.00 51.43 H new ATOM 0 HB2 ARG A 9 6.756 -10.938 3.728 1.00 33.52 H new ATOM 0 HB3 ARG A 9 8.153 -11.410 2.783 1.00 33.52 H new ATOM 0 HG2 ARG A 9 9.457 -11.424 5.048 1.00 73.42 H new ATOM 0 HG3 ARG A 9 7.883 -11.362 5.816 1.00 73.42 H new ATOM 0 HD2 ARG A 9 8.850 -13.520 3.890 1.00 44.44 H new ATOM 0 HD3 ARG A 9 8.690 -13.691 5.626 1.00 44.44 H new ATOM 0 HE ARG A 9 6.333 -13.155 3.850 1.00 33.21 H new ATOM 0 HH11 ARG A 9 7.638 -14.756 6.736 1.00 31.53 H new ATOM 0 HH12 ARG A 9 6.218 -15.794 6.909 1.00 31.53 H new ATOM 0 HH21 ARG A 9 4.622 -14.567 4.021 1.00 62.50 H new ATOM 0 HH22 ARG A 9 4.524 -15.687 5.384 1.00 62.50 H new ATOM 127 N ARG A 10 7.062 -8.841 1.662 1.00 71.33 N ATOM 128 CA ARG A 10 6.914 -8.402 0.273 1.00 33.30 C ATOM 129 C ARG A 10 5.456 -8.036 -0.012 1.00 0.03 C ATOM 130 O ARG A 10 4.608 -8.105 0.886 1.00 3.11 O ATOM 131 CB ARG A 10 7.403 -9.525 -0.677 1.00 52.31 C ATOM 132 CG ARG A 10 8.153 -8.961 -1.898 1.00 22.34 C ATOM 133 CD ARG A 10 8.041 -9.874 -3.124 1.00 60.31 C ATOM 134 NE ARG A 10 8.681 -11.191 -2.958 1.00 62.14 N ATOM 135 CZ ARG A 10 8.512 -12.229 -3.795 1.00 74.43 C ATOM 136 NH1 ARG A 10 7.657 -12.171 -4.809 1.00 35.52 N ATOM 137 NH2 ARG A 10 9.150 -13.370 -3.570 1.00 12.03 N ATOM 0 H ARG A 10 6.193 -9.160 2.089 1.00 71.33 H new ATOM 0 HA ARG A 10 7.521 -7.513 0.104 1.00 33.30 H new ATOM 0 HB2 ARG A 10 8.058 -10.203 -0.130 1.00 52.31 H new ATOM 0 HB3 ARG A 10 6.549 -10.111 -1.015 1.00 52.31 H new ATOM 0 HG2 ARG A 10 7.754 -7.977 -2.143 1.00 22.34 H new ATOM 0 HG3 ARG A 10 9.204 -8.825 -1.644 1.00 22.34 H new ATOM 0 HD2 ARG A 10 6.987 -10.022 -3.357 1.00 60.31 H new ATOM 0 HD3 ARG A 10 8.489 -9.370 -3.980 1.00 60.31 H new ATOM 0 HE ARG A 10 9.294 -11.324 -2.153 1.00 62.14 H new ATOM 0 HH11 ARG A 10 7.110 -11.325 -4.967 1.00 35.52 H new ATOM 0 HH12 ARG A 10 7.547 -12.973 -5.430 1.00 35.52 H new ATOM 0 HH21 ARG A 10 9.767 -13.458 -2.763 1.00 12.03 H new ATOM 0 HH22 ARG A 10 9.023 -14.159 -4.204 1.00 12.03 H new ATOM 151 N ARG A 11 5.150 -7.731 -1.279 1.00 0.34 N ATOM 152 CA ARG A 11 3.785 -7.629 -1.791 1.00 1.32 C ATOM 153 C ARG A 11 2.996 -8.908 -1.483 1.00 2.22 C ATOM 154 O ARG A 11 3.569 -9.952 -1.160 1.00 4.24 O ATOM 155 CB ARG A 11 3.758 -7.380 -3.315 1.00 4.22 C ATOM 156 CG ARG A 11 4.644 -6.258 -3.886 1.00 35.14 C ATOM 157 CD ARG A 11 6.048 -6.733 -4.279 1.00 20.32 C ATOM 158 NE ARG A 11 6.424 -6.310 -5.641 1.00 21.41 N ATOM 159 CZ ARG A 11 7.117 -7.050 -6.520 1.00 2.14 C ATOM 160 NH1 ARG A 11 7.192 -8.371 -6.388 1.00 64.55 N ATOM 161 NH2 ARG A 11 7.737 -6.465 -7.536 1.00 12.43 N ATOM 0 H ARG A 11 5.860 -7.545 -1.987 1.00 0.34 H new ATOM 0 HA ARG A 11 3.324 -6.777 -1.291 1.00 1.32 H new ATOM 0 HB2 ARG A 11 4.039 -8.310 -3.809 1.00 4.22 H new ATOM 0 HB3 ARG A 11 2.727 -7.167 -3.599 1.00 4.22 H new ATOM 0 HG2 ARG A 11 4.155 -5.829 -4.761 1.00 35.14 H new ATOM 0 HG3 ARG A 11 4.731 -5.462 -3.147 1.00 35.14 H new ATOM 0 HD2 ARG A 11 6.774 -6.341 -3.566 1.00 20.32 H new ATOM 0 HD3 ARG A 11 6.092 -7.820 -4.214 1.00 20.32 H new ATOM 0 HE ARG A 11 6.133 -5.379 -5.939 1.00 21.41 H new ATOM 0 HH11 ARG A 11 6.719 -8.834 -5.611 1.00 64.55 H new ATOM 0 HH12 ARG A 11 7.722 -8.922 -7.063 1.00 64.55 H new ATOM 0 HH21 ARG A 11 7.687 -5.453 -7.649 1.00 12.43 H new ATOM 0 HH22 ARG A 11 8.264 -7.028 -8.204 1.00 12.43 H new ATOM 175 N THR A 12 1.680 -8.848 -1.664 1.00 20.53 N ATOM 176 CA THR A 12 0.779 -9.992 -1.569 1.00 73.52 C ATOM 177 C THR A 12 -0.047 -10.062 -2.858 1.00 11.04 C ATOM 178 O THR A 12 0.032 -9.162 -3.699 1.00 24.41 O ATOM 179 CB THR A 12 -0.043 -9.885 -0.278 1.00 20.52 C ATOM 180 OG1 THR A 12 0.823 -9.668 0.829 1.00 64.42 O ATOM 181 CG2 THR A 12 -0.866 -11.131 0.067 1.00 21.22 C ATOM 0 H THR A 12 1.197 -7.978 -1.887 1.00 20.53 H new ATOM 0 HA THR A 12 1.315 -10.938 -1.493 1.00 73.52 H new ATOM 0 HB THR A 12 -0.730 -9.059 -0.461 1.00 20.52 H new ATOM 0 HG1 THR A 12 0.293 -9.599 1.650 1.00 64.42 H new ATOM 0 HG21 THR A 12 -1.412 -10.961 0.995 1.00 21.22 H new ATOM 0 HG22 THR A 12 -1.572 -11.335 -0.738 1.00 21.22 H new ATOM 0 HG23 THR A 12 -0.200 -11.985 0.190 1.00 21.22 H new ATOM 189 N ALA A 13 -0.809 -11.141 -3.038 1.00 60.41 N ATOM 190 CA ALA A 13 -1.776 -11.277 -4.112 1.00 35.42 C ATOM 191 C ALA A 13 -2.850 -10.197 -3.970 1.00 4.41 C ATOM 192 O ALA A 13 -3.720 -10.287 -3.106 1.00 63.50 O ATOM 193 CB ALA A 13 -2.374 -12.685 -4.091 1.00 52.43 C ATOM 0 H ALA A 13 -0.766 -11.956 -2.427 1.00 60.41 H new ATOM 0 HA ALA A 13 -1.289 -11.139 -5.077 1.00 35.42 H new ATOM 0 HB1 ALA A 13 -3.100 -12.784 -4.898 1.00 52.43 H new ATOM 0 HB2 ALA A 13 -1.580 -13.420 -4.225 1.00 52.43 H new ATOM 0 HB3 ALA A 13 -2.869 -12.856 -3.135 1.00 52.43 H new ATOM 199 N PHE A 14 -2.716 -9.170 -4.798 1.00 53.21 N ATOM 200 CA PHE A 14 -3.682 -8.167 -5.232 1.00 2.33 C ATOM 201 C PHE A 14 -3.853 -8.412 -6.742 1.00 44.14 C ATOM 202 O PHE A 14 -2.956 -8.989 -7.368 1.00 52.42 O ATOM 203 CB PHE A 14 -3.103 -6.784 -4.858 1.00 71.32 C ATOM 204 CG PHE A 14 -3.404 -6.320 -3.443 1.00 64.54 C ATOM 205 CD1 PHE A 14 -2.994 -7.063 -2.319 1.00 41.13 C ATOM 206 CD2 PHE A 14 -4.058 -5.095 -3.243 1.00 12.04 C ATOM 207 CE1 PHE A 14 -3.160 -6.558 -1.023 1.00 33.12 C ATOM 208 CE2 PHE A 14 -4.268 -4.607 -1.943 1.00 11.22 C ATOM 209 CZ PHE A 14 -3.807 -5.329 -0.834 1.00 32.32 C ATOM 0 H PHE A 14 -1.812 -8.999 -5.237 1.00 53.21 H new ATOM 0 HA PHE A 14 -4.665 -8.218 -4.763 1.00 2.33 H new ATOM 0 HB2 PHE A 14 -2.022 -6.812 -4.992 1.00 71.32 H new ATOM 0 HB3 PHE A 14 -3.492 -6.044 -5.557 1.00 71.32 H new ATOM 0 HD1 PHE A 14 -2.545 -8.036 -2.458 1.00 41.13 H new ATOM 0 HD2 PHE A 14 -4.402 -4.524 -4.093 1.00 12.04 H new ATOM 0 HE1 PHE A 14 -2.791 -7.113 -0.173 1.00 33.12 H new ATOM 0 HE2 PHE A 14 -4.787 -3.671 -1.797 1.00 11.22 H new ATOM 0 HZ PHE A 14 -3.950 -4.940 0.163 1.00 32.32 H new ATOM 219 N THR A 15 -5.000 -8.088 -7.334 1.00 21.54 N ATOM 220 CA THR A 15 -5.209 -8.153 -8.783 1.00 61.44 C ATOM 221 C THR A 15 -5.111 -6.751 -9.344 1.00 43.01 C ATOM 222 O THR A 15 -5.260 -5.790 -8.599 1.00 61.12 O ATOM 223 CB THR A 15 -6.555 -8.769 -9.204 1.00 13.20 C ATOM 224 OG1 THR A 15 -7.671 -8.179 -8.585 1.00 4.21 O ATOM 225 CG2 THR A 15 -6.628 -10.263 -8.893 1.00 24.54 C ATOM 0 H THR A 15 -5.820 -7.769 -6.818 1.00 21.54 H new ATOM 0 HA THR A 15 -4.438 -8.812 -9.181 1.00 61.44 H new ATOM 0 HB THR A 15 -6.594 -8.584 -10.278 1.00 13.20 H new ATOM 0 HG1 THR A 15 -8.489 -8.617 -8.899 1.00 4.21 H new ATOM 0 HG21 THR A 15 -7.596 -10.653 -9.208 1.00 24.54 H new ATOM 0 HG22 THR A 15 -5.835 -10.785 -9.428 1.00 24.54 H new ATOM 0 HG23 THR A 15 -6.506 -10.418 -7.821 1.00 24.54 H new ATOM 233 N SER A 16 -4.867 -6.616 -10.643 1.00 62.21 N ATOM 234 CA SER A 16 -4.478 -5.346 -11.225 1.00 31.12 C ATOM 235 C SER A 16 -5.494 -4.233 -10.972 1.00 63.12 C ATOM 236 O SER A 16 -5.100 -3.082 -10.798 1.00 34.21 O ATOM 237 CB SER A 16 -4.202 -5.590 -12.693 1.00 2.21 C ATOM 238 OG SER A 16 -5.373 -5.734 -13.470 1.00 24.20 O ATOM 0 H SER A 16 -4.934 -7.381 -11.314 1.00 62.21 H new ATOM 0 HA SER A 16 -3.575 -4.975 -10.740 1.00 31.12 H new ATOM 0 HB2 SER A 16 -3.614 -4.761 -13.087 1.00 2.21 H new ATOM 0 HB3 SER A 16 -3.594 -6.489 -12.796 1.00 2.21 H new ATOM 0 HG SER A 16 -5.128 -5.887 -14.406 1.00 24.20 H new ATOM 244 N GLU A 17 -6.774 -4.606 -10.879 1.00 22.41 N ATOM 245 CA GLU A 17 -7.871 -3.754 -10.452 1.00 72.41 C ATOM 246 C GLU A 17 -7.583 -3.141 -9.083 1.00 53.11 C ATOM 247 O GLU A 17 -7.659 -1.932 -8.889 1.00 43.13 O ATOM 248 CB GLU A 17 -9.150 -4.589 -10.324 1.00 13.10 C ATOM 249 CG GLU A 17 -9.590 -5.364 -11.566 1.00 74.31 C ATOM 250 CD GLU A 17 -11.072 -5.686 -11.400 1.00 33.14 C ATOM 251 OE1 GLU A 17 -11.378 -6.622 -10.627 1.00 43.25 O ATOM 252 OE2 GLU A 17 -11.900 -4.896 -11.925 1.00 60.22 O ATOM 0 H GLU A 17 -7.079 -5.551 -11.111 1.00 22.41 H new ATOM 0 HA GLU A 17 -7.989 -2.964 -11.194 1.00 72.41 H new ATOM 0 HB2 GLU A 17 -9.012 -5.301 -9.510 1.00 13.10 H new ATOM 0 HB3 GLU A 17 -9.963 -3.924 -10.032 1.00 13.10 H new ATOM 0 HG2 GLU A 17 -9.424 -4.773 -12.466 1.00 74.31 H new ATOM 0 HG3 GLU A 17 -9.008 -6.279 -11.674 1.00 74.31 H new ATOM 259 N GLN A 18 -7.246 -3.994 -8.121 1.00 0.31 N ATOM 260 CA GLN A 18 -6.961 -3.616 -6.758 1.00 34.52 C ATOM 261 C GLN A 18 -5.676 -2.798 -6.728 1.00 13.10 C ATOM 262 O GLN A 18 -5.625 -1.803 -6.009 1.00 75.44 O ATOM 263 CB GLN A 18 -6.877 -4.874 -5.870 1.00 63.22 C ATOM 264 CG GLN A 18 -8.003 -5.889 -6.160 1.00 2.30 C ATOM 265 CD GLN A 18 -7.943 -7.105 -5.241 1.00 44.12 C ATOM 266 OE1 GLN A 18 -7.000 -7.890 -5.296 1.00 0.24 O ATOM 267 NE2 GLN A 18 -8.928 -7.315 -4.386 1.00 75.24 N ATOM 0 H GLN A 18 -7.164 -4.998 -8.283 1.00 0.31 H new ATOM 0 HA GLN A 18 -7.764 -2.996 -6.358 1.00 34.52 H new ATOM 0 HB2 GLN A 18 -5.912 -5.356 -6.022 1.00 63.22 H new ATOM 0 HB3 GLN A 18 -6.923 -4.577 -4.822 1.00 63.22 H new ATOM 0 HG2 GLN A 18 -8.969 -5.398 -6.045 1.00 2.30 H new ATOM 0 HG3 GLN A 18 -7.934 -6.217 -7.197 1.00 2.30 H new ATOM 0 HE21 GLN A 18 -9.711 -6.663 -4.340 1.00 75.24 H new ATOM 0 HE22 GLN A 18 -8.905 -8.129 -3.772 1.00 75.24 H new ATOM 276 N LEU A 19 -4.663 -3.154 -7.538 1.00 34.32 N ATOM 277 CA LEU A 19 -3.439 -2.368 -7.600 1.00 61.44 C ATOM 278 C LEU A 19 -3.723 -0.978 -8.184 1.00 40.45 C ATOM 279 O LEU A 19 -2.917 -0.075 -7.997 1.00 22.24 O ATOM 280 CB LEU A 19 -2.332 -3.051 -8.430 1.00 71.44 C ATOM 281 CG LEU A 19 -1.621 -4.230 -7.733 1.00 0.24 C ATOM 282 CD1 LEU A 19 -2.335 -5.536 -7.941 1.00 15.02 C ATOM 283 CD2 LEU A 19 -0.219 -4.482 -8.292 1.00 43.45 C ATOM 0 H LEU A 19 -4.676 -3.972 -8.148 1.00 34.32 H new ATOM 0 HA LEU A 19 -3.078 -2.279 -6.575 1.00 61.44 H new ATOM 0 HB2 LEU A 19 -2.768 -3.410 -9.362 1.00 71.44 H new ATOM 0 HB3 LEU A 19 -1.585 -2.303 -8.695 1.00 71.44 H new ATOM 0 HG LEU A 19 -1.599 -3.934 -6.684 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.793 -6.332 -7.430 1.00 15.02 H new ATOM 0 HD12 LEU A 19 -3.345 -5.467 -7.537 1.00 15.02 H new ATOM 0 HD13 LEU A 19 -2.385 -5.757 -9.007 1.00 15.02 H new ATOM 0 HD21 LEU A 19 0.237 -5.322 -7.767 1.00 43.45 H new ATOM 0 HD22 LEU A 19 -0.287 -4.713 -9.355 1.00 43.45 H new ATOM 0 HD23 LEU A 19 0.394 -3.591 -8.153 1.00 43.45 H new ATOM 295 N LEU A 20 -4.828 -0.784 -8.911 1.00 60.33 N ATOM 296 CA LEU A 20 -5.121 0.461 -9.603 1.00 4.10 C ATOM 297 C LEU A 20 -5.672 1.483 -8.617 1.00 75.45 C ATOM 298 O LEU A 20 -5.180 2.609 -8.553 1.00 41.23 O ATOM 299 CB LEU A 20 -6.125 0.203 -10.739 1.00 14.22 C ATOM 300 CG LEU A 20 -5.555 0.514 -12.132 1.00 35.30 C ATOM 301 CD1 LEU A 20 -6.493 -0.038 -13.213 1.00 1.31 C ATOM 302 CD2 LEU A 20 -5.327 2.015 -12.329 1.00 44.25 C ATOM 0 H LEU A 20 -5.547 -1.498 -9.033 1.00 60.33 H new ATOM 0 HA LEU A 20 -4.204 0.859 -10.037 1.00 4.10 H new ATOM 0 HB2 LEU A 20 -6.440 -0.840 -10.707 1.00 14.22 H new ATOM 0 HB3 LEU A 20 -7.015 0.810 -10.574 1.00 14.22 H new ATOM 0 HG LEU A 20 -4.584 0.027 -12.217 1.00 35.30 H new ATOM 0 HD11 LEU A 20 -6.084 0.185 -14.198 1.00 1.31 H new ATOM 0 HD12 LEU A 20 -6.588 -1.118 -13.096 1.00 1.31 H new ATOM 0 HD13 LEU A 20 -7.475 0.425 -13.114 1.00 1.31 H new ATOM 0 HD21 LEU A 20 -4.924 2.194 -13.326 1.00 44.25 H new ATOM 0 HD22 LEU A 20 -6.274 2.544 -12.220 1.00 44.25 H new ATOM 0 HD23 LEU A 20 -4.621 2.377 -11.581 1.00 44.25 H new ATOM 314 N GLU A 21 -6.691 1.099 -7.843 1.00 55.44 N ATOM 315 CA GLU A 21 -7.339 1.995 -6.885 1.00 52.03 C ATOM 316 C GLU A 21 -6.345 2.427 -5.805 1.00 60.14 C ATOM 317 O GLU A 21 -6.370 3.558 -5.324 1.00 2.24 O ATOM 318 CB GLU A 21 -8.561 1.319 -6.239 1.00 64.12 C ATOM 319 CG GLU A 21 -9.504 0.626 -7.236 1.00 2.31 C ATOM 320 CD GLU A 21 -9.886 1.518 -8.411 1.00 72.23 C ATOM 321 OE1 GLU A 21 -10.506 2.578 -8.161 1.00 43.43 O ATOM 322 OE2 GLU A 21 -9.565 1.193 -9.573 1.00 40.11 O ATOM 0 H GLU A 21 -7.088 0.160 -7.864 1.00 55.44 H new ATOM 0 HA GLU A 21 -7.681 2.878 -7.425 1.00 52.03 H new ATOM 0 HB2 GLU A 21 -8.213 0.583 -5.515 1.00 64.12 H new ATOM 0 HB3 GLU A 21 -9.125 2.069 -5.685 1.00 64.12 H new ATOM 0 HG2 GLU A 21 -9.025 -0.277 -7.613 1.00 2.31 H new ATOM 0 HG3 GLU A 21 -10.409 0.313 -6.715 1.00 2.31 H new ATOM 329 N LEU A 22 -5.423 1.528 -5.476 1.00 63.41 N ATOM 330 CA LEU A 22 -4.335 1.783 -4.536 1.00 75.24 C ATOM 331 C LEU A 22 -3.391 2.848 -5.066 1.00 71.44 C ATOM 332 O LEU A 22 -2.853 3.642 -4.298 1.00 34.32 O ATOM 333 CB LEU A 22 -3.545 0.488 -4.335 1.00 64.14 C ATOM 334 CG LEU A 22 -3.930 -0.356 -3.114 1.00 24.53 C ATOM 335 CD1 LEU A 22 -5.417 -0.352 -2.759 1.00 13.20 C ATOM 336 CD2 LEU A 22 -3.515 -1.798 -3.388 1.00 14.33 C ATOM 0 H LEU A 22 -5.410 0.584 -5.862 1.00 63.41 H new ATOM 0 HA LEU A 22 -4.764 2.132 -3.596 1.00 75.24 H new ATOM 0 HB2 LEU A 22 -3.662 -0.127 -5.227 1.00 64.14 H new ATOM 0 HB3 LEU A 22 -2.487 0.740 -4.258 1.00 64.14 H new ATOM 0 HG LEU A 22 -3.416 0.093 -2.264 1.00 24.53 H new ATOM 0 HD11 LEU A 22 -5.583 -0.978 -1.882 1.00 13.20 H new ATOM 0 HD12 LEU A 22 -5.737 0.667 -2.543 1.00 13.20 H new ATOM 0 HD13 LEU A 22 -5.992 -0.743 -3.598 1.00 13.20 H new ATOM 0 HD21 LEU A 22 -3.778 -2.421 -2.533 1.00 14.33 H new ATOM 0 HD22 LEU A 22 -4.032 -2.163 -4.276 1.00 14.33 H new ATOM 0 HD23 LEU A 22 -2.438 -1.842 -3.551 1.00 14.33 H new ATOM 348 N ARG A 23 -3.158 2.860 -6.378 1.00 22.23 N ATOM 349 CA ARG A 23 -2.277 3.835 -6.983 1.00 4.24 C ATOM 350 C ARG A 23 -3.035 5.153 -7.125 1.00 13.43 C ATOM 351 O ARG A 23 -2.385 6.198 -7.100 1.00 65.54 O ATOM 352 CB ARG A 23 -1.749 3.297 -8.320 1.00 14.30 C ATOM 353 CG ARG A 23 -0.729 2.172 -8.075 1.00 54.14 C ATOM 354 CD ARG A 23 -0.336 1.445 -9.362 1.00 55.45 C ATOM 355 NE ARG A 23 0.486 2.293 -10.244 1.00 41.25 N ATOM 356 CZ ARG A 23 1.821 2.285 -10.354 1.00 72.14 C ATOM 357 NH1 ARG A 23 2.552 1.508 -9.559 1.00 64.21 N ATOM 358 NH2 ARG A 23 2.433 3.055 -11.247 1.00 52.42 N ATOM 0 H ARG A 23 -3.572 2.200 -7.036 1.00 22.23 H new ATOM 0 HA ARG A 23 -1.404 4.020 -6.357 1.00 4.24 H new ATOM 0 HB2 ARG A 23 -2.577 2.922 -8.922 1.00 14.30 H new ATOM 0 HB3 ARG A 23 -1.283 4.103 -8.886 1.00 14.30 H new ATOM 0 HG2 ARG A 23 0.164 2.591 -7.611 1.00 54.14 H new ATOM 0 HG3 ARG A 23 -1.148 1.454 -7.370 1.00 54.14 H new ATOM 0 HD2 ARG A 23 0.216 0.539 -9.113 1.00 55.45 H new ATOM 0 HD3 ARG A 23 -1.236 1.135 -9.893 1.00 55.45 H new ATOM 0 HE ARG A 23 -0.015 2.957 -10.834 1.00 41.25 H new ATOM 0 HH11 ARG A 23 2.096 0.917 -8.864 1.00 64.21 H new ATOM 0 HH12 ARG A 23 3.568 1.503 -9.645 1.00 64.21 H new ATOM 0 HH21 ARG A 23 1.886 3.661 -11.858 1.00 52.42 H new ATOM 0 HH22 ARG A 23 3.450 3.040 -11.321 1.00 52.42 H new ATOM 372 N LYS A 24 -4.380 5.144 -7.186 1.00 1.21 N ATOM 373 CA LYS A 24 -5.154 6.381 -7.123 1.00 13.40 C ATOM 374 C LYS A 24 -4.896 7.101 -5.794 1.00 44.14 C ATOM 375 O LYS A 24 -4.695 8.318 -5.795 1.00 53.43 O ATOM 376 CB LYS A 24 -6.667 6.191 -7.359 1.00 73.44 C ATOM 377 CG LYS A 24 -7.060 5.668 -8.753 1.00 33.33 C ATOM 378 CD LYS A 24 -8.577 5.418 -8.849 1.00 42.41 C ATOM 379 CE LYS A 24 -8.940 4.843 -10.226 1.00 31.41 C ATOM 380 NZ LYS A 24 -10.311 4.280 -10.275 1.00 72.11 N ATOM 0 H LYS A 24 -4.942 4.298 -7.278 1.00 1.21 H new ATOM 0 HA LYS A 24 -4.806 6.999 -7.951 1.00 13.40 H new ATOM 0 HB2 LYS A 24 -7.050 5.499 -6.609 1.00 73.44 H new ATOM 0 HB3 LYS A 24 -7.165 7.146 -7.195 1.00 73.44 H new ATOM 0 HG2 LYS A 24 -6.759 6.389 -9.513 1.00 33.33 H new ATOM 0 HG3 LYS A 24 -6.523 4.743 -8.962 1.00 33.33 H new ATOM 0 HD2 LYS A 24 -8.888 4.727 -8.066 1.00 42.41 H new ATOM 0 HD3 LYS A 24 -9.117 6.351 -8.684 1.00 42.41 H new ATOM 0 HE2 LYS A 24 -8.848 5.628 -10.977 1.00 31.41 H new ATOM 0 HE3 LYS A 24 -8.224 4.065 -10.489 1.00 31.41 H new ATOM 0 HZ1 LYS A 24 -10.360 3.548 -11.012 1.00 72.11 H new ATOM 0 HZ2 LYS A 24 -10.547 3.859 -9.354 1.00 72.11 H new ATOM 0 HZ3 LYS A 24 -10.990 5.037 -10.493 1.00 72.11 H new ATOM 394 N GLU A 25 -4.863 6.360 -4.684 1.00 12.41 N ATOM 395 CA GLU A 25 -4.534 6.855 -3.342 1.00 14.33 C ATOM 396 C GLU A 25 -3.047 7.204 -3.166 1.00 41.11 C ATOM 397 O GLU A 25 -2.638 7.709 -2.113 1.00 51.31 O ATOM 398 CB GLU A 25 -4.919 5.794 -2.295 1.00 43.12 C ATOM 399 CG GLU A 25 -6.389 5.825 -1.861 1.00 50.24 C ATOM 400 CD GLU A 25 -6.630 6.965 -0.871 1.00 3.43 C ATOM 401 OE1 GLU A 25 -6.627 8.129 -1.324 1.00 31.13 O ATOM 402 OE2 GLU A 25 -6.770 6.716 0.349 1.00 30.31 O ATOM 0 H GLU A 25 -5.072 5.362 -4.694 1.00 12.41 H new ATOM 0 HA GLU A 25 -5.101 7.775 -3.204 1.00 14.33 H new ATOM 0 HB2 GLU A 25 -4.694 4.807 -2.699 1.00 43.12 H new ATOM 0 HB3 GLU A 25 -4.291 5.928 -1.414 1.00 43.12 H new ATOM 0 HG2 GLU A 25 -7.030 5.952 -2.734 1.00 50.24 H new ATOM 0 HG3 GLU A 25 -6.659 4.874 -1.403 1.00 50.24 H new ATOM 409 N PHE A 26 -2.200 6.915 -4.155 1.00 54.11 N ATOM 410 CA PHE A 26 -0.772 7.153 -4.043 1.00 23.23 C ATOM 411 C PHE A 26 -0.404 8.591 -4.432 1.00 5.01 C ATOM 412 O PHE A 26 0.657 9.063 -4.011 1.00 54.43 O ATOM 413 CB PHE A 26 -0.020 6.093 -4.857 1.00 43.01 C ATOM 414 CG PHE A 26 1.451 5.990 -4.528 1.00 33.31 C ATOM 415 CD1 PHE A 26 2.401 6.767 -5.217 1.00 71.45 C ATOM 416 CD2 PHE A 26 1.863 5.117 -3.507 1.00 21.41 C ATOM 417 CE1 PHE A 26 3.758 6.689 -4.862 1.00 61.54 C ATOM 418 CE2 PHE A 26 3.218 5.043 -3.151 1.00 12.32 C ATOM 419 CZ PHE A 26 4.164 5.834 -3.824 1.00 22.43 C ATOM 0 H PHE A 26 -2.488 6.513 -5.047 1.00 54.11 H new ATOM 0 HA PHE A 26 -0.466 7.054 -3.002 1.00 23.23 H new ATOM 0 HB2 PHE A 26 -0.487 5.123 -4.689 1.00 43.01 H new ATOM 0 HB3 PHE A 26 -0.129 6.320 -5.917 1.00 43.01 H new ATOM 0 HD1 PHE A 26 2.087 7.422 -6.017 1.00 71.45 H new ATOM 0 HD2 PHE A 26 1.136 4.503 -2.996 1.00 21.41 H new ATOM 0 HE1 PHE A 26 4.489 7.286 -5.387 1.00 61.54 H new ATOM 0 HE2 PHE A 26 3.534 4.379 -2.360 1.00 12.32 H new ATOM 0 HZ PHE A 26 5.206 5.785 -3.543 1.00 22.43 H new ATOM 429 N HIS A 27 -1.255 9.301 -5.183 1.00 2.33 N ATOM 430 CA HIS A 27 -0.960 10.635 -5.706 1.00 34.51 C ATOM 431 C HIS A 27 -0.775 11.659 -4.586 1.00 44.24 C ATOM 432 O HIS A 27 0.241 12.363 -4.562 1.00 13.40 O ATOM 433 CB HIS A 27 -2.040 11.085 -6.704 1.00 30.30 C ATOM 434 CG HIS A 27 -1.741 10.641 -8.113 1.00 23.33 C ATOM 435 ND1 HIS A 27 -1.368 11.465 -9.152 1.00 72.32 N ATOM 436 CD2 HIS A 27 -1.705 9.350 -8.570 1.00 34.12 C ATOM 437 CE1 HIS A 27 -1.077 10.683 -10.202 1.00 64.41 C ATOM 438 NE2 HIS A 27 -1.284 9.389 -9.902 1.00 30.32 N ATOM 0 H HIS A 27 -2.179 8.958 -5.446 1.00 2.33 H new ATOM 0 HA HIS A 27 -0.012 10.574 -6.240 1.00 34.51 H new ATOM 0 HB2 HIS A 27 -3.005 10.683 -6.396 1.00 30.30 H new ATOM 0 HB3 HIS A 27 -2.124 12.171 -6.678 1.00 30.30 H new ATOM 0 HD2 HIS A 27 -1.956 8.465 -8.005 1.00 34.12 H new ATOM 0 HE1 HIS A 27 -0.725 11.043 -11.157 1.00 64.41 H new ATOM 0 HE2 HIS A 27 -1.158 8.591 -10.525 1.00 30.32 H new ATOM 446 N CYS A 28 -1.695 11.764 -3.630 1.00 5.20 N ATOM 447 CA CYS A 28 -1.641 12.796 -2.595 1.00 14.11 C ATOM 448 C CYS A 28 -2.170 12.223 -1.285 1.00 64.51 C ATOM 449 O CYS A 28 -3.322 12.467 -0.921 1.00 10.40 O ATOM 450 CB CYS A 28 -2.364 14.092 -3.037 1.00 3.13 C ATOM 451 SG CYS A 28 -3.663 13.829 -4.286 1.00 22.31 S ATOM 0 H CYS A 28 -2.497 11.139 -3.550 1.00 5.20 H new ATOM 0 HA CYS A 28 -0.605 13.094 -2.432 1.00 14.11 H new ATOM 0 HB2 CYS A 28 -2.808 14.565 -2.161 1.00 3.13 H new ATOM 0 HB3 CYS A 28 -1.627 14.789 -3.436 1.00 3.13 H new ATOM 0 HG CYS A 28 -4.210 14.968 -4.590 1.00 22.31 H new ATOM 457 N LYS A 29 -1.337 11.450 -0.574 1.00 2.34 N ATOM 458 CA LYS A 29 -1.685 10.986 0.763 1.00 24.01 C ATOM 459 C LYS A 29 -0.447 10.628 1.563 1.00 53.01 C ATOM 460 O LYS A 29 0.314 9.734 1.187 1.00 33.53 O ATOM 461 CB LYS A 29 -2.662 9.811 0.661 1.00 50.34 C ATOM 462 CG LYS A 29 -3.514 9.667 1.927 1.00 34.02 C ATOM 463 CD LYS A 29 -4.892 9.105 1.570 1.00 42.15 C ATOM 464 CE LYS A 29 -5.766 10.157 0.861 1.00 44.23 C ATOM 465 NZ LYS A 29 -6.773 10.755 1.756 1.00 1.13 N ATOM 0 H LYS A 29 -0.424 11.138 -0.906 1.00 2.34 H new ATOM 0 HA LYS A 29 -2.178 11.795 1.302 1.00 24.01 H new ATOM 0 HB2 LYS A 29 -3.313 9.954 -0.201 1.00 50.34 H new ATOM 0 HB3 LYS A 29 -2.105 8.889 0.491 1.00 50.34 H new ATOM 0 HG2 LYS A 29 -3.016 9.007 2.637 1.00 34.02 H new ATOM 0 HG3 LYS A 29 -3.623 10.636 2.414 1.00 34.02 H new ATOM 0 HD2 LYS A 29 -4.775 8.234 0.925 1.00 42.15 H new ATOM 0 HD3 LYS A 29 -5.393 8.765 2.476 1.00 42.15 H new ATOM 0 HE2 LYS A 29 -5.127 10.945 0.461 1.00 44.23 H new ATOM 0 HE3 LYS A 29 -6.269 9.693 0.012 1.00 44.23 H new ATOM 0 HZ1 LYS A 29 -7.333 11.455 1.229 1.00 1.13 H new ATOM 0 HZ2 LYS A 29 -7.402 10.010 2.118 1.00 1.13 H new ATOM 0 HZ3 LYS A 29 -6.295 11.222 2.553 1.00 1.13 H new ATOM 479 N LYS A 30 -0.242 11.305 2.691 1.00 74.15 N ATOM 480 CA LYS A 30 0.860 11.019 3.602 1.00 2.40 C ATOM 481 C LYS A 30 0.763 9.615 4.204 1.00 45.31 C ATOM 482 O LYS A 30 1.776 8.908 4.243 1.00 22.24 O ATOM 483 CB LYS A 30 1.014 12.120 4.665 1.00 21.13 C ATOM 484 CG LYS A 30 -0.226 12.458 5.510 1.00 41.42 C ATOM 485 CD LYS A 30 -1.166 13.520 4.922 1.00 71.34 C ATOM 486 CE LYS A 30 -2.105 14.005 6.037 1.00 22.23 C ATOM 487 NZ LYS A 30 -3.021 15.088 5.623 1.00 53.35 N ATOM 0 H LYS A 30 -0.840 12.072 2.999 1.00 74.15 H new ATOM 0 HA LYS A 30 1.778 11.026 3.015 1.00 2.40 H new ATOM 0 HB2 LYS A 30 1.815 11.826 5.343 1.00 21.13 H new ATOM 0 HB3 LYS A 30 1.340 13.031 4.163 1.00 21.13 H new ATOM 0 HG2 LYS A 30 -0.796 11.542 5.667 1.00 41.42 H new ATOM 0 HG3 LYS A 30 0.107 12.798 6.491 1.00 41.42 H new ATOM 0 HD2 LYS A 30 -0.592 14.355 4.520 1.00 71.34 H new ATOM 0 HD3 LYS A 30 -1.742 13.102 4.096 1.00 71.34 H new ATOM 0 HE2 LYS A 30 -2.695 13.161 6.394 1.00 22.23 H new ATOM 0 HE3 LYS A 30 -1.505 14.352 6.878 1.00 22.23 H new ATOM 0 HZ1 LYS A 30 -3.621 15.361 6.427 1.00 53.35 H new ATOM 0 HZ2 LYS A 30 -2.467 15.910 5.310 1.00 53.35 H new ATOM 0 HZ3 LYS A 30 -3.620 14.756 4.841 1.00 53.35 H new ATOM 501 N TYR A 31 -0.426 9.203 4.641 1.00 62.21 N ATOM 502 CA TYR A 31 -0.761 7.909 5.234 1.00 71.11 C ATOM 503 C TYR A 31 -2.284 7.822 5.295 1.00 63.05 C ATOM 504 O TYR A 31 -2.954 8.858 5.268 1.00 42.22 O ATOM 505 CB TYR A 31 -0.191 7.776 6.658 1.00 72.45 C ATOM 506 CG TYR A 31 -0.447 8.963 7.571 1.00 51.12 C ATOM 507 CD1 TYR A 31 -1.679 9.087 8.241 1.00 25.41 C ATOM 508 CD2 TYR A 31 0.548 9.944 7.753 1.00 50.13 C ATOM 509 CE1 TYR A 31 -1.925 10.193 9.070 1.00 64.15 C ATOM 510 CE2 TYR A 31 0.302 11.060 8.574 1.00 54.51 C ATOM 511 CZ TYR A 31 -0.940 11.189 9.230 1.00 43.21 C ATOM 512 OH TYR A 31 -1.167 12.252 10.046 1.00 22.13 O ATOM 0 H TYR A 31 -1.243 9.812 4.585 1.00 62.21 H new ATOM 0 HA TYR A 31 -0.331 7.109 4.631 1.00 71.11 H new ATOM 0 HB2 TYR A 31 -0.615 6.885 7.120 1.00 72.45 H new ATOM 0 HB3 TYR A 31 0.885 7.617 6.588 1.00 72.45 H new ATOM 0 HD1 TYR A 31 -2.438 8.328 8.117 1.00 25.41 H new ATOM 0 HD2 TYR A 31 1.503 9.839 7.260 1.00 50.13 H new ATOM 0 HE1 TYR A 31 -2.870 10.281 9.586 1.00 64.15 H new ATOM 0 HE2 TYR A 31 1.063 11.816 8.702 1.00 54.51 H new ATOM 0 HH TYR A 31 -0.384 12.841 10.041 1.00 22.13 H new ATOM 522 N LEU A 32 -2.844 6.618 5.408 1.00 72.33 N ATOM 523 CA LEU A 32 -4.278 6.446 5.637 1.00 51.41 C ATOM 524 C LEU A 32 -4.581 6.400 7.139 1.00 3.21 C ATOM 525 O LEU A 32 -3.796 5.867 7.930 1.00 22.12 O ATOM 526 CB LEU A 32 -4.789 5.196 4.899 1.00 52.54 C ATOM 527 CG LEU A 32 -5.163 5.513 3.434 1.00 14.41 C ATOM 528 CD1 LEU A 32 -3.957 5.803 2.535 1.00 63.43 C ATOM 529 CD2 LEU A 32 -5.949 4.353 2.826 1.00 33.03 C ATOM 0 H LEU A 32 -2.323 5.743 5.344 1.00 72.33 H new ATOM 0 HA LEU A 32 -4.812 7.304 5.230 1.00 51.41 H new ATOM 0 HB2 LEU A 32 -4.022 4.422 4.920 1.00 52.54 H new ATOM 0 HB3 LEU A 32 -5.660 4.796 5.419 1.00 52.54 H new ATOM 0 HG LEU A 32 -5.765 6.420 3.477 1.00 14.41 H new ATOM 0 HD11 LEU A 32 -4.301 6.016 1.523 1.00 63.43 H new ATOM 0 HD12 LEU A 32 -3.413 6.664 2.923 1.00 63.43 H new ATOM 0 HD13 LEU A 32 -3.298 4.935 2.519 1.00 63.43 H new ATOM 0 HD21 LEU A 32 -6.206 4.589 1.794 1.00 33.03 H new ATOM 0 HD22 LEU A 32 -5.341 3.449 2.851 1.00 33.03 H new ATOM 0 HD23 LEU A 32 -6.862 4.192 3.400 1.00 33.03 H new ATOM 541 N SER A 33 -5.721 6.963 7.535 1.00 12.43 N ATOM 542 CA SER A 33 -6.276 6.902 8.889 1.00 13.44 C ATOM 543 C SER A 33 -7.043 5.582 9.086 1.00 51.52 C ATOM 544 O SER A 33 -7.157 4.785 8.151 1.00 71.32 O ATOM 545 CB SER A 33 -7.191 8.117 9.130 1.00 24.20 C ATOM 546 OG SER A 33 -6.762 9.242 8.380 1.00 21.32 O ATOM 0 H SER A 33 -6.309 7.497 6.895 1.00 12.43 H new ATOM 0 HA SER A 33 -5.465 6.933 9.617 1.00 13.44 H new ATOM 0 HB2 SER A 33 -8.215 7.864 8.856 1.00 24.20 H new ATOM 0 HB3 SER A 33 -7.197 8.366 10.191 1.00 24.20 H new ATOM 0 HG SER A 33 -7.362 9.998 8.551 1.00 21.32 H new ATOM 552 N LEU A 34 -7.586 5.347 10.285 1.00 23.34 N ATOM 553 CA LEU A 34 -8.305 4.127 10.635 1.00 45.14 C ATOM 554 C LEU A 34 -9.596 3.983 9.828 1.00 65.14 C ATOM 555 O LEU A 34 -9.921 2.853 9.466 1.00 11.20 O ATOM 556 CB LEU A 34 -8.605 4.121 12.146 1.00 70.34 C ATOM 557 CG LEU A 34 -7.529 3.471 13.040 1.00 24.14 C ATOM 558 CD1 LEU A 34 -7.568 1.937 12.990 1.00 14.32 C ATOM 559 CD2 LEU A 34 -6.090 3.912 12.760 1.00 72.25 C ATOM 0 H LEU A 34 -7.534 6.017 11.053 1.00 23.34 H new ATOM 0 HA LEU A 34 -7.674 3.273 10.388 1.00 45.14 H new ATOM 0 HB2 LEU A 34 -8.749 5.151 12.473 1.00 70.34 H new ATOM 0 HB3 LEU A 34 -9.549 3.600 12.308 1.00 70.34 H new ATOM 0 HG LEU A 34 -7.800 3.832 14.032 1.00 24.14 H new ATOM 0 HD11 LEU A 34 -6.790 1.532 13.637 1.00 14.32 H new ATOM 0 HD12 LEU A 34 -8.542 1.587 13.331 1.00 14.32 H new ATOM 0 HD13 LEU A 34 -7.399 1.602 11.967 1.00 14.32 H new ATOM 0 HD21 LEU A 34 -5.413 3.397 13.442 1.00 72.25 H new ATOM 0 HD22 LEU A 34 -5.827 3.664 11.732 1.00 72.25 H new ATOM 0 HD23 LEU A 34 -6.004 4.989 12.907 1.00 72.25 H new ATOM 571 N THR A 35 -10.315 5.077 9.543 1.00 34.31 N ATOM 572 CA THR A 35 -11.436 5.031 8.605 1.00 14.14 C ATOM 573 C THR A 35 -10.892 4.704 7.215 1.00 14.53 C ATOM 574 O THR A 35 -11.351 3.757 6.585 1.00 73.23 O ATOM 575 CB THR A 35 -12.215 6.362 8.580 1.00 42.23 C ATOM 576 OG1 THR A 35 -12.706 6.710 9.867 1.00 21.10 O ATOM 577 CG2 THR A 35 -13.414 6.287 7.629 1.00 2.20 C ATOM 0 H THR A 35 -10.139 5.997 9.947 1.00 34.31 H new ATOM 0 HA THR A 35 -12.136 4.260 8.927 1.00 14.14 H new ATOM 0 HB THR A 35 -11.508 7.118 8.238 1.00 42.23 H new ATOM 0 HG1 THR A 35 -13.192 7.559 9.813 1.00 21.10 H new ATOM 0 HG21 THR A 35 -13.942 7.240 7.634 1.00 2.20 H new ATOM 0 HG22 THR A 35 -13.065 6.071 6.619 1.00 2.20 H new ATOM 0 HG23 THR A 35 -14.089 5.496 7.956 1.00 2.20 H new ATOM 585 N GLU A 36 -9.933 5.499 6.732 1.00 14.21 N ATOM 586 CA GLU A 36 -9.532 5.495 5.333 1.00 44.22 C ATOM 587 C GLU A 36 -9.108 4.096 4.904 1.00 74.34 C ATOM 588 O GLU A 36 -9.600 3.556 3.918 1.00 23.44 O ATOM 589 CB GLU A 36 -8.390 6.488 5.073 1.00 31.31 C ATOM 590 CG GLU A 36 -8.517 7.877 5.703 1.00 73.41 C ATOM 591 CD GLU A 36 -9.776 8.634 5.293 1.00 33.13 C ATOM 592 OE1 GLU A 36 -10.864 8.312 5.823 1.00 42.43 O ATOM 593 OE2 GLU A 36 -9.679 9.596 4.503 1.00 10.33 O ATOM 0 H GLU A 36 -9.415 6.163 7.307 1.00 14.21 H new ATOM 0 HA GLU A 36 -10.394 5.806 4.743 1.00 44.22 H new ATOM 0 HB2 GLU A 36 -7.463 6.038 5.429 1.00 31.31 H new ATOM 0 HB3 GLU A 36 -8.290 6.613 3.995 1.00 31.31 H new ATOM 0 HG2 GLU A 36 -8.505 7.774 6.788 1.00 73.41 H new ATOM 0 HG3 GLU A 36 -7.644 8.470 5.429 1.00 73.41 H new ATOM 600 N ARG A 37 -8.210 3.482 5.675 1.00 15.33 N ATOM 601 CA ARG A 37 -7.685 2.161 5.352 1.00 75.23 C ATOM 602 C ARG A 37 -8.779 1.096 5.363 1.00 61.13 C ATOM 603 O ARG A 37 -8.658 0.123 4.627 1.00 61.25 O ATOM 604 CB ARG A 37 -6.556 1.799 6.322 1.00 22.14 C ATOM 605 CG ARG A 37 -5.372 1.151 5.585 1.00 15.21 C ATOM 606 CD ARG A 37 -4.295 0.554 6.505 1.00 0.30 C ATOM 607 NE ARG A 37 -4.287 1.128 7.863 1.00 54.54 N ATOM 608 CZ ARG A 37 -3.856 2.332 8.256 1.00 23.12 C ATOM 609 NH1 ARG A 37 -3.152 3.116 7.444 1.00 64.44 N ATOM 610 NH2 ARG A 37 -4.168 2.747 9.476 1.00 3.52 N ATOM 0 H ARG A 37 -7.831 3.884 6.532 1.00 15.33 H new ATOM 0 HA ARG A 37 -7.286 2.194 4.338 1.00 75.23 H new ATOM 0 HB2 ARG A 37 -6.217 2.696 6.840 1.00 22.14 H new ATOM 0 HB3 ARG A 37 -6.932 1.115 7.082 1.00 22.14 H new ATOM 0 HG2 ARG A 37 -5.753 0.364 4.935 1.00 15.21 H new ATOM 0 HG3 ARG A 37 -4.908 1.899 4.942 1.00 15.21 H new ATOM 0 HD2 ARG A 37 -4.448 -0.523 6.577 1.00 0.30 H new ATOM 0 HD3 ARG A 37 -3.316 0.707 6.050 1.00 0.30 H new ATOM 0 HE ARG A 37 -4.659 0.528 8.600 1.00 54.54 H new ATOM 0 HH11 ARG A 37 -2.930 2.803 6.499 1.00 64.44 H new ATOM 0 HH12 ARG A 37 -2.834 4.030 7.766 1.00 64.44 H new ATOM 0 HH21 ARG A 37 -4.724 2.152 10.090 1.00 3.52 H new ATOM 0 HH22 ARG A 37 -3.852 3.661 9.800 1.00 3.52 H new ATOM 624 N SER A 38 -9.817 1.267 6.182 1.00 43.24 N ATOM 625 CA SER A 38 -10.997 0.421 6.171 1.00 20.22 C ATOM 626 C SER A 38 -11.761 0.607 4.853 1.00 13.42 C ATOM 627 O SER A 38 -12.116 -0.387 4.222 1.00 60.13 O ATOM 628 CB SER A 38 -11.858 0.729 7.405 1.00 4.21 C ATOM 629 OG SER A 38 -12.617 -0.395 7.795 1.00 4.32 O ATOM 0 H SER A 38 -9.856 2.010 6.880 1.00 43.24 H new ATOM 0 HA SER A 38 -10.712 -0.630 6.226 1.00 20.22 H new ATOM 0 HB2 SER A 38 -11.217 1.041 8.229 1.00 4.21 H new ATOM 0 HB3 SER A 38 -12.525 1.563 7.187 1.00 4.21 H new ATOM 0 HG SER A 38 -13.154 -0.170 8.584 1.00 4.32 H new ATOM 635 N GLN A 39 -11.953 1.845 4.383 1.00 12.54 N ATOM 636 CA GLN A 39 -12.692 2.138 3.158 1.00 75.33 C ATOM 637 C GLN A 39 -12.030 1.488 1.951 1.00 44.24 C ATOM 638 O GLN A 39 -12.719 0.817 1.185 1.00 60.43 O ATOM 639 CB GLN A 39 -12.838 3.653 2.947 1.00 60.15 C ATOM 640 CG GLN A 39 -13.831 4.231 3.962 1.00 63.14 C ATOM 641 CD GLN A 39 -13.933 5.756 3.938 1.00 14.31 C ATOM 642 OE1 GLN A 39 -15.025 6.318 4.033 1.00 33.14 O ATOM 643 NE2 GLN A 39 -12.806 6.450 3.879 1.00 70.02 N ATOM 0 H GLN A 39 -11.594 2.678 4.850 1.00 12.54 H new ATOM 0 HA GLN A 39 -13.691 1.715 3.266 1.00 75.33 H new ATOM 0 HB2 GLN A 39 -11.869 4.139 3.057 1.00 60.15 H new ATOM 0 HB3 GLN A 39 -13.183 3.856 1.933 1.00 60.15 H new ATOM 0 HG2 GLN A 39 -14.817 3.809 3.770 1.00 63.14 H new ATOM 0 HG3 GLN A 39 -13.538 3.913 4.962 1.00 63.14 H new ATOM 0 HE21 GLN A 39 -11.912 5.965 3.800 1.00 70.02 H new ATOM 0 HE22 GLN A 39 -12.832 7.469 3.912 1.00 70.02 H new ATOM 652 N ILE A 40 -10.715 1.652 1.785 1.00 42.11 N ATOM 653 CA ILE A 40 -9.979 1.086 0.645 1.00 35.03 C ATOM 654 C ILE A 40 -9.987 -0.448 0.710 1.00 33.14 C ATOM 655 O ILE A 40 -9.965 -1.135 -0.307 1.00 73.32 O ATOM 656 CB ILE A 40 -8.538 1.659 0.622 1.00 14.23 C ATOM 657 CG1 ILE A 40 -8.469 3.200 0.684 1.00 32.41 C ATOM 658 CG2 ILE A 40 -7.743 1.192 -0.609 1.00 31.11 C ATOM 659 CD1 ILE A 40 -9.478 3.909 -0.208 1.00 15.20 C ATOM 0 H ILE A 40 -10.130 2.179 2.433 1.00 42.11 H new ATOM 0 HA ILE A 40 -10.470 1.370 -0.286 1.00 35.03 H new ATOM 0 HB ILE A 40 -8.089 1.262 1.532 1.00 14.23 H new ATOM 0 HG12 ILE A 40 -8.627 3.518 1.715 1.00 32.41 H new ATOM 0 HG13 ILE A 40 -7.465 3.519 0.402 1.00 32.41 H new ATOM 0 HG21 ILE A 40 -6.741 1.620 -0.579 1.00 31.11 H new ATOM 0 HG22 ILE A 40 -7.673 0.104 -0.606 1.00 31.11 H new ATOM 0 HG23 ILE A 40 -8.251 1.520 -1.516 1.00 31.11 H new ATOM 0 HD11 ILE A 40 -9.361 4.988 -0.104 1.00 15.20 H new ATOM 0 HD12 ILE A 40 -9.309 3.624 -1.246 1.00 15.20 H new ATOM 0 HD13 ILE A 40 -10.488 3.623 0.087 1.00 15.20 H new ATOM 671 N ALA A 41 -10.058 -0.984 1.923 1.00 23.03 N ATOM 672 CA ALA A 41 -10.048 -2.414 2.190 1.00 4.24 C ATOM 673 C ALA A 41 -11.402 -3.010 1.802 1.00 52.45 C ATOM 674 O ALA A 41 -11.457 -3.983 1.046 1.00 22.10 O ATOM 675 CB ALA A 41 -9.666 -2.668 3.657 1.00 62.15 C ATOM 0 H ALA A 41 -10.126 -0.419 2.770 1.00 23.03 H new ATOM 0 HA ALA A 41 -9.294 -2.916 1.584 1.00 4.24 H new ATOM 0 HB1 ALA A 41 -9.660 -3.741 3.851 1.00 62.15 H new ATOM 0 HB2 ALA A 41 -8.675 -2.259 3.851 1.00 62.15 H new ATOM 0 HB3 ALA A 41 -10.392 -2.185 4.311 1.00 62.15 H new ATOM 681 N HIS A 42 -12.496 -2.400 2.266 1.00 51.13 N ATOM 682 CA HIS A 42 -13.852 -2.777 1.894 1.00 1.51 C ATOM 683 C HIS A 42 -14.069 -2.601 0.394 1.00 11.40 C ATOM 684 O HIS A 42 -14.739 -3.427 -0.230 1.00 34.42 O ATOM 685 CB HIS A 42 -14.870 -1.920 2.664 1.00 61.03 C ATOM 686 CG HIS A 42 -16.298 -2.334 2.401 1.00 63.02 C ATOM 687 ND1 HIS A 42 -17.000 -3.306 3.078 1.00 31.41 N ATOM 688 CD2 HIS A 42 -17.115 -1.842 1.417 1.00 24.14 C ATOM 689 CE1 HIS A 42 -18.203 -3.422 2.494 1.00 34.40 C ATOM 690 NE2 HIS A 42 -18.317 -2.560 1.467 1.00 74.31 N ATOM 0 H HIS A 42 -12.458 -1.619 2.921 1.00 51.13 H new ATOM 0 HA HIS A 42 -13.995 -3.827 2.149 1.00 1.51 H new ATOM 0 HB2 HIS A 42 -14.666 -1.993 3.732 1.00 61.03 H new ATOM 0 HB3 HIS A 42 -14.742 -0.874 2.386 1.00 61.03 H new ATOM 0 HD2 HIS A 42 -16.876 -1.045 0.728 1.00 24.14 H new ATOM 0 HE1 HIS A 42 -18.973 -4.112 2.805 1.00 34.40 H new ATOM 0 HE2 HIS A 42 -19.120 -2.451 0.847 1.00 74.31 H new ATOM 698 N ALA A 43 -13.505 -1.541 -0.197 1.00 60.43 N ATOM 699 CA ALA A 43 -13.693 -1.236 -1.615 1.00 12.53 C ATOM 700 C ALA A 43 -13.157 -2.359 -2.512 1.00 72.33 C ATOM 701 O ALA A 43 -13.559 -2.471 -3.676 1.00 22.43 O ATOM 702 CB ALA A 43 -13.010 0.095 -1.951 1.00 71.01 C ATOM 0 H ALA A 43 -12.909 -0.875 0.294 1.00 60.43 H new ATOM 0 HA ALA A 43 -14.763 -1.152 -1.807 1.00 12.53 H new ATOM 0 HB1 ALA A 43 -13.152 0.320 -3.008 1.00 71.01 H new ATOM 0 HB2 ALA A 43 -13.448 0.891 -1.349 1.00 71.01 H new ATOM 0 HB3 ALA A 43 -11.944 0.022 -1.735 1.00 71.01 H new ATOM 708 N LEU A 44 -12.281 -3.211 -1.970 1.00 60.45 N ATOM 709 CA LEU A 44 -11.496 -4.197 -2.696 1.00 34.04 C ATOM 710 C LEU A 44 -11.615 -5.584 -2.059 1.00 43.12 C ATOM 711 O LEU A 44 -10.835 -6.464 -2.416 1.00 40.42 O ATOM 712 CB LEU A 44 -10.028 -3.734 -2.744 1.00 12.14 C ATOM 713 CG LEU A 44 -9.799 -2.361 -3.398 1.00 15.40 C ATOM 714 CD1 LEU A 44 -8.339 -1.950 -3.246 1.00 3.10 C ATOM 715 CD2 LEU A 44 -10.166 -2.394 -4.880 1.00 51.54 C ATOM 0 H LEU A 44 -12.096 -3.227 -0.967 1.00 60.45 H new ATOM 0 HA LEU A 44 -11.882 -4.280 -3.712 1.00 34.04 H new ATOM 0 HB2 LEU A 44 -9.639 -3.704 -1.726 1.00 12.14 H new ATOM 0 HB3 LEU A 44 -9.446 -4.479 -3.286 1.00 12.14 H new ATOM 0 HG LEU A 44 -10.439 -1.635 -2.896 1.00 15.40 H new ATOM 0 HD11 LEU A 44 -8.185 -0.977 -3.712 1.00 3.10 H new ATOM 0 HD12 LEU A 44 -8.086 -1.890 -2.187 1.00 3.10 H new ATOM 0 HD13 LEU A 44 -7.701 -2.689 -3.730 1.00 3.10 H new ATOM 0 HD21 LEU A 44 -9.995 -1.411 -5.319 1.00 51.54 H new ATOM 0 HD22 LEU A 44 -9.548 -3.132 -5.391 1.00 51.54 H new ATOM 0 HD23 LEU A 44 -11.217 -2.662 -4.989 1.00 51.54 H new ATOM 727 N LYS A 45 -12.559 -5.799 -1.128 1.00 61.34 N ATOM 728 CA LYS A 45 -12.812 -7.086 -0.474 1.00 34.00 C ATOM 729 C LYS A 45 -11.600 -7.648 0.288 1.00 43.24 C ATOM 730 O LYS A 45 -11.532 -8.843 0.598 1.00 64.13 O ATOM 731 CB LYS A 45 -13.361 -8.049 -1.538 1.00 33.00 C ATOM 732 CG LYS A 45 -14.445 -8.966 -0.975 1.00 24.03 C ATOM 733 CD LYS A 45 -15.040 -9.860 -2.080 1.00 1.12 C ATOM 734 CE LYS A 45 -15.005 -11.344 -1.702 1.00 24.03 C ATOM 735 NZ LYS A 45 -15.926 -11.656 -0.591 1.00 34.42 N ATOM 0 H LYS A 45 -13.182 -5.060 -0.803 1.00 61.34 H new ATOM 0 HA LYS A 45 -13.552 -6.946 0.314 1.00 34.00 H new ATOM 0 HB2 LYS A 45 -13.768 -7.475 -2.371 1.00 33.00 H new ATOM 0 HB3 LYS A 45 -12.545 -8.653 -1.935 1.00 33.00 H new ATOM 0 HG2 LYS A 45 -14.025 -9.589 -0.185 1.00 24.03 H new ATOM 0 HG3 LYS A 45 -15.235 -8.366 -0.523 1.00 24.03 H new ATOM 0 HD2 LYS A 45 -16.070 -9.560 -2.273 1.00 1.12 H new ATOM 0 HD3 LYS A 45 -14.485 -9.709 -3.006 1.00 1.12 H new ATOM 0 HE2 LYS A 45 -15.270 -11.945 -2.572 1.00 24.03 H new ATOM 0 HE3 LYS A 45 -13.990 -11.622 -1.419 1.00 24.03 H new ATOM 0 HZ1 LYS A 45 -15.870 -12.670 -0.368 1.00 34.42 H new ATOM 0 HZ2 LYS A 45 -15.659 -11.102 0.248 1.00 34.42 H new ATOM 0 HZ3 LYS A 45 -16.899 -11.416 -0.869 1.00 34.42 H new ATOM 749 N LEU A 46 -10.635 -6.789 0.603 1.00 52.55 N ATOM 750 CA LEU A 46 -9.361 -7.149 1.217 1.00 33.33 C ATOM 751 C LEU A 46 -9.398 -6.871 2.714 1.00 71.35 C ATOM 752 O LEU A 46 -10.211 -6.082 3.200 1.00 64.42 O ATOM 753 CB LEU A 46 -8.224 -6.371 0.533 1.00 21.32 C ATOM 754 CG LEU A 46 -7.674 -7.107 -0.709 1.00 2.11 C ATOM 755 CD1 LEU A 46 -7.129 -6.102 -1.721 1.00 32.33 C ATOM 756 CD2 LEU A 46 -6.528 -8.051 -0.321 1.00 60.44 C ATOM 0 H LEU A 46 -10.722 -5.787 0.432 1.00 52.55 H new ATOM 0 HA LEU A 46 -9.181 -8.216 1.083 1.00 33.33 H new ATOM 0 HB2 LEU A 46 -8.587 -5.386 0.238 1.00 21.32 H new ATOM 0 HB3 LEU A 46 -7.415 -6.212 1.246 1.00 21.32 H new ATOM 0 HG LEU A 46 -8.496 -7.678 -1.142 1.00 2.11 H new ATOM 0 HD11 LEU A 46 -6.745 -6.634 -2.591 1.00 32.33 H new ATOM 0 HD12 LEU A 46 -7.928 -5.428 -2.031 1.00 32.33 H new ATOM 0 HD13 LEU A 46 -6.325 -5.525 -1.264 1.00 32.33 H new ATOM 0 HD21 LEU A 46 -6.157 -8.558 -1.212 1.00 60.44 H new ATOM 0 HD22 LEU A 46 -5.721 -7.476 0.132 1.00 60.44 H new ATOM 0 HD23 LEU A 46 -6.892 -8.790 0.393 1.00 60.44 H new ATOM 768 N SER A 47 -8.476 -7.487 3.449 1.00 32.32 N ATOM 769 CA SER A 47 -8.256 -7.212 4.863 1.00 44.12 C ATOM 770 C SER A 47 -7.464 -5.905 4.984 1.00 12.12 C ATOM 771 O SER A 47 -6.604 -5.635 4.145 1.00 41.31 O ATOM 772 CB SER A 47 -7.457 -8.370 5.475 1.00 33.01 C ATOM 773 OG SER A 47 -7.825 -9.631 4.934 1.00 71.43 O ATOM 0 H SER A 47 -7.853 -8.201 3.072 1.00 32.32 H new ATOM 0 HA SER A 47 -9.205 -7.115 5.390 1.00 44.12 H new ATOM 0 HB2 SER A 47 -6.393 -8.202 5.306 1.00 33.01 H new ATOM 0 HB3 SER A 47 -7.610 -8.383 6.554 1.00 33.01 H new ATOM 0 HG SER A 47 -7.288 -10.336 5.353 1.00 71.43 H new ATOM 779 N GLU A 48 -7.656 -5.112 6.038 1.00 55.51 N ATOM 780 CA GLU A 48 -6.957 -3.862 6.229 1.00 63.41 C ATOM 781 C GLU A 48 -5.433 -4.053 6.319 1.00 54.31 C ATOM 782 O GLU A 48 -4.667 -3.267 5.759 1.00 12.21 O ATOM 783 CB GLU A 48 -7.570 -3.218 7.480 1.00 34.41 C ATOM 784 CG GLU A 48 -7.010 -1.818 7.665 1.00 74.22 C ATOM 785 CD GLU A 48 -5.979 -1.686 8.811 1.00 12.52 C ATOM 786 OE1 GLU A 48 -5.274 -2.675 9.135 1.00 13.54 O ATOM 787 OE2 GLU A 48 -5.850 -0.597 9.416 1.00 1.13 O ATOM 0 H GLU A 48 -8.312 -5.332 6.787 1.00 55.51 H new ATOM 0 HA GLU A 48 -7.081 -3.202 5.370 1.00 63.41 H new ATOM 0 HB2 GLU A 48 -8.655 -3.176 7.384 1.00 34.41 H new ATOM 0 HB3 GLU A 48 -7.351 -3.826 8.358 1.00 34.41 H new ATOM 0 HG2 GLU A 48 -6.541 -1.502 6.733 1.00 74.22 H new ATOM 0 HG3 GLU A 48 -7.836 -1.132 7.855 1.00 74.22 H new ATOM 794 N VAL A 49 -4.988 -5.142 6.946 1.00 41.42 N ATOM 795 CA VAL A 49 -3.578 -5.501 7.029 1.00 13.52 C ATOM 796 C VAL A 49 -3.010 -5.758 5.628 1.00 42.12 C ATOM 797 O VAL A 49 -1.881 -5.362 5.348 1.00 13.31 O ATOM 798 CB VAL A 49 -3.432 -6.724 7.962 1.00 64.15 C ATOM 799 CG1 VAL A 49 -1.999 -7.277 7.995 1.00 74.05 C ATOM 800 CG2 VAL A 49 -3.865 -6.370 9.392 1.00 43.25 C ATOM 0 H VAL A 49 -5.606 -5.805 7.415 1.00 41.42 H new ATOM 0 HA VAL A 49 -2.999 -4.680 7.452 1.00 13.52 H new ATOM 0 HB VAL A 49 -4.082 -7.498 7.554 1.00 64.15 H new ATOM 0 HG11 VAL A 49 -1.955 -8.135 8.666 1.00 74.05 H new ATOM 0 HG12 VAL A 49 -1.705 -7.586 6.992 1.00 74.05 H new ATOM 0 HG13 VAL A 49 -1.319 -6.503 8.350 1.00 74.05 H new ATOM 0 HG21 VAL A 49 -3.754 -7.245 10.033 1.00 43.25 H new ATOM 0 HG22 VAL A 49 -3.241 -5.561 9.771 1.00 43.25 H new ATOM 0 HG23 VAL A 49 -4.908 -6.052 9.388 1.00 43.25 H new ATOM 810 N GLN A 50 -3.763 -6.394 4.727 1.00 54.14 N ATOM 811 CA GLN A 50 -3.323 -6.617 3.356 1.00 60.02 C ATOM 812 C GLN A 50 -3.047 -5.256 2.703 1.00 33.32 C ATOM 813 O GLN A 50 -1.988 -5.065 2.108 1.00 0.33 O ATOM 814 CB GLN A 50 -4.380 -7.407 2.571 1.00 0.32 C ATOM 815 CG GLN A 50 -4.706 -8.797 3.135 1.00 53.44 C ATOM 816 CD GLN A 50 -3.760 -9.869 2.616 1.00 73.44 C ATOM 817 OE1 GLN A 50 -2.645 -10.025 3.105 1.00 43.52 O ATOM 818 NE2 GLN A 50 -4.182 -10.622 1.618 1.00 55.22 N ATOM 0 H GLN A 50 -4.691 -6.766 4.931 1.00 54.14 H new ATOM 0 HA GLN A 50 -2.408 -7.210 3.351 1.00 60.02 H new ATOM 0 HB2 GLN A 50 -5.298 -6.821 2.538 1.00 0.32 H new ATOM 0 HB3 GLN A 50 -4.037 -7.521 1.543 1.00 0.32 H new ATOM 0 HG2 GLN A 50 -4.654 -8.766 4.223 1.00 53.44 H new ATOM 0 HG3 GLN A 50 -5.730 -9.062 2.872 1.00 53.44 H new ATOM 0 HE21 GLN A 50 -5.112 -10.475 1.226 1.00 55.22 H new ATOM 0 HE22 GLN A 50 -3.578 -11.351 1.238 1.00 55.22 H new ATOM 827 N VAL A 51 -3.971 -4.299 2.854 1.00 74.11 N ATOM 828 CA VAL A 51 -3.824 -2.945 2.329 1.00 40.35 C ATOM 829 C VAL A 51 -2.576 -2.282 2.924 1.00 71.15 C ATOM 830 O VAL A 51 -1.754 -1.756 2.171 1.00 75.24 O ATOM 831 CB VAL A 51 -5.116 -2.125 2.553 1.00 60.32 C ATOM 832 CG1 VAL A 51 -5.016 -0.740 1.906 1.00 13.31 C ATOM 833 CG2 VAL A 51 -6.341 -2.819 1.941 1.00 72.05 C ATOM 0 H VAL A 51 -4.849 -4.449 3.350 1.00 74.11 H new ATOM 0 HA VAL A 51 -3.676 -2.987 1.250 1.00 40.35 H new ATOM 0 HB VAL A 51 -5.231 -2.038 3.633 1.00 60.32 H new ATOM 0 HG11 VAL A 51 -5.940 -0.189 2.081 1.00 13.31 H new ATOM 0 HG12 VAL A 51 -4.179 -0.194 2.342 1.00 13.31 H new ATOM 0 HG13 VAL A 51 -4.857 -0.850 0.833 1.00 13.31 H new ATOM 0 HG21 VAL A 51 -7.229 -2.213 2.119 1.00 72.05 H new ATOM 0 HG22 VAL A 51 -6.193 -2.939 0.868 1.00 72.05 H new ATOM 0 HG23 VAL A 51 -6.472 -3.798 2.401 1.00 72.05 H new ATOM 843 N LYS A 52 -2.381 -2.314 4.250 1.00 43.14 N ATOM 844 CA LYS A 52 -1.241 -1.620 4.860 1.00 12.24 C ATOM 845 C LYS A 52 0.094 -2.202 4.384 1.00 43.54 C ATOM 846 O LYS A 52 1.095 -1.480 4.373 1.00 3.53 O ATOM 847 CB LYS A 52 -1.368 -1.577 6.397 1.00 3.32 C ATOM 848 CG LYS A 52 -0.631 -2.671 7.174 1.00 40.21 C ATOM 849 CD LYS A 52 -0.975 -2.580 8.668 1.00 72.13 C ATOM 850 CE LYS A 52 -0.620 -3.904 9.340 1.00 2.20 C ATOM 851 NZ LYS A 52 -0.888 -3.888 10.791 1.00 23.03 N ATOM 0 H LYS A 52 -2.986 -2.804 4.909 1.00 43.14 H new ATOM 0 HA LYS A 52 -1.256 -0.584 4.521 1.00 12.24 H new ATOM 0 HB2 LYS A 52 -1.004 -0.609 6.742 1.00 3.32 H new ATOM 0 HB3 LYS A 52 -2.426 -1.630 6.654 1.00 3.32 H new ATOM 0 HG2 LYS A 52 -0.909 -3.652 6.788 1.00 40.21 H new ATOM 0 HG3 LYS A 52 0.445 -2.566 7.033 1.00 40.21 H new ATOM 0 HD2 LYS A 52 -0.424 -1.762 9.132 1.00 72.13 H new ATOM 0 HD3 LYS A 52 -2.035 -2.364 8.798 1.00 72.13 H new ATOM 0 HE2 LYS A 52 -1.191 -4.708 8.877 1.00 2.20 H new ATOM 0 HE3 LYS A 52 0.434 -4.123 9.170 1.00 2.20 H new ATOM 0 HZ1 LYS A 52 -0.631 -4.808 11.202 1.00 23.03 H new ATOM 0 HZ2 LYS A 52 -0.324 -3.139 11.240 1.00 23.03 H new ATOM 0 HZ3 LYS A 52 -1.899 -3.706 10.955 1.00 23.03 H new ATOM 865 N ILE A 53 0.132 -3.488 4.017 1.00 24.33 N ATOM 866 CA ILE A 53 1.316 -4.138 3.464 1.00 44.23 C ATOM 867 C ILE A 53 1.504 -3.726 1.997 1.00 55.32 C ATOM 868 O ILE A 53 2.648 -3.592 1.557 1.00 14.31 O ATOM 869 CB ILE A 53 1.234 -5.677 3.635 1.00 44.43 C ATOM 870 CG1 ILE A 53 1.267 -6.052 5.134 1.00 51.23 C ATOM 871 CG2 ILE A 53 2.398 -6.396 2.916 1.00 24.13 C ATOM 872 CD1 ILE A 53 0.865 -7.504 5.410 1.00 1.33 C ATOM 0 H ILE A 53 -0.672 -4.111 4.099 1.00 24.33 H new ATOM 0 HA ILE A 53 2.195 -3.807 4.017 1.00 44.23 H new ATOM 0 HB ILE A 53 0.294 -6.000 3.187 1.00 44.43 H new ATOM 0 HG12 ILE A 53 2.272 -5.882 5.521 1.00 51.23 H new ATOM 0 HG13 ILE A 53 0.598 -5.388 5.681 1.00 51.23 H new ATOM 0 HG21 ILE A 53 2.305 -7.472 3.059 1.00 24.13 H new ATOM 0 HG22 ILE A 53 2.364 -6.168 1.851 1.00 24.13 H new ATOM 0 HG23 ILE A 53 3.347 -6.056 3.330 1.00 24.13 H new ATOM 0 HD11 ILE A 53 0.911 -7.697 6.482 1.00 1.33 H new ATOM 0 HD12 ILE A 53 -0.151 -7.674 5.054 1.00 1.33 H new ATOM 0 HD13 ILE A 53 1.549 -8.176 4.891 1.00 1.33 H new ATOM 884 N TRP A 54 0.433 -3.522 1.224 1.00 20.42 N ATOM 885 CA TRP A 54 0.582 -3.077 -0.156 1.00 72.53 C ATOM 886 C TRP A 54 1.152 -1.665 -0.193 1.00 41.21 C ATOM 887 O TRP A 54 2.159 -1.423 -0.854 1.00 24.50 O ATOM 888 CB TRP A 54 -0.740 -3.144 -0.926 1.00 21.14 C ATOM 889 CG TRP A 54 -0.533 -3.105 -2.409 1.00 52.41 C ATOM 890 CD1 TRP A 54 -0.581 -4.195 -3.204 1.00 62.55 C ATOM 891 CD2 TRP A 54 -0.253 -1.967 -3.296 1.00 52.15 C ATOM 892 NE1 TRP A 54 -0.294 -3.833 -4.501 1.00 34.54 N ATOM 893 CE2 TRP A 54 -0.125 -2.473 -4.625 1.00 40.03 C ATOM 894 CE3 TRP A 54 -0.189 -0.558 -3.151 1.00 31.41 C ATOM 895 CZ2 TRP A 54 0.092 -1.643 -5.732 1.00 35.52 C ATOM 896 CZ3 TRP A 54 0.032 0.289 -4.260 1.00 51.31 C ATOM 897 CH2 TRP A 54 0.207 -0.262 -5.538 1.00 73.14 C ATOM 0 H TRP A 54 -0.531 -3.657 1.528 1.00 20.42 H new ATOM 0 HA TRP A 54 1.277 -3.756 -0.649 1.00 72.53 H new ATOM 0 HB2 TRP A 54 -1.268 -4.059 -0.658 1.00 21.14 H new ATOM 0 HB3 TRP A 54 -1.375 -2.310 -0.627 1.00 21.14 H new ATOM 0 HD1 TRP A 54 -0.810 -5.197 -2.873 1.00 62.55 H new ATOM 0 HE1 TRP A 54 -0.216 -4.492 -5.275 1.00 34.54 H new ATOM 0 HE3 TRP A 54 -0.312 -0.122 -2.170 1.00 31.41 H new ATOM 0 HZ2 TRP A 54 0.170 -2.064 -6.724 1.00 35.52 H new ATOM 0 HZ3 TRP A 54 0.066 1.360 -4.124 1.00 51.31 H new ATOM 0 HH2 TRP A 54 0.431 0.382 -6.375 1.00 73.14 H new ATOM 908 N PHE A 55 0.529 -0.742 0.545 1.00 40.04 N ATOM 909 CA PHE A 55 0.911 0.663 0.564 1.00 21.34 C ATOM 910 C PHE A 55 2.403 0.799 0.892 1.00 60.31 C ATOM 911 O PHE A 55 3.131 1.411 0.106 1.00 73.35 O ATOM 912 CB PHE A 55 -0.027 1.449 1.496 1.00 4.24 C ATOM 913 CG PHE A 55 -1.288 1.957 0.811 1.00 33.33 C ATOM 914 CD1 PHE A 55 -2.341 1.084 0.471 1.00 63.14 C ATOM 915 CD2 PHE A 55 -1.440 3.332 0.552 1.00 15.44 C ATOM 916 CE1 PHE A 55 -3.539 1.593 -0.064 1.00 24.42 C ATOM 917 CE2 PHE A 55 -2.635 3.830 0.005 1.00 62.32 C ATOM 918 CZ PHE A 55 -3.694 2.964 -0.292 1.00 3.23 C ATOM 0 H PHE A 55 -0.263 -0.957 1.151 1.00 40.04 H new ATOM 0 HA PHE A 55 0.788 1.110 -0.423 1.00 21.34 H new ATOM 0 HB2 PHE A 55 -0.311 0.811 2.333 1.00 4.24 H new ATOM 0 HB3 PHE A 55 0.516 2.297 1.912 1.00 4.24 H new ATOM 0 HD1 PHE A 55 -2.228 0.021 0.622 1.00 63.14 H new ATOM 0 HD2 PHE A 55 -0.631 4.011 0.776 1.00 15.44 H new ATOM 0 HE1 PHE A 55 -4.348 0.917 -0.301 1.00 24.42 H new ATOM 0 HE2 PHE A 55 -2.737 4.888 -0.187 1.00 62.32 H new ATOM 0 HZ PHE A 55 -4.620 3.350 -0.692 1.00 3.23 H new ATOM 928 N GLN A 56 2.900 0.156 1.961 1.00 51.21 N ATOM 929 CA GLN A 56 4.330 0.196 2.288 1.00 1.34 C ATOM 930 C GLN A 56 5.231 -0.296 1.147 1.00 74.52 C ATOM 931 O GLN A 56 6.343 0.205 0.952 1.00 72.53 O ATOM 932 CB GLN A 56 4.659 -0.593 3.568 1.00 20.40 C ATOM 933 CG GLN A 56 4.385 -2.090 3.491 1.00 3.12 C ATOM 934 CD GLN A 56 4.934 -2.910 4.651 1.00 34.10 C ATOM 935 OE1 GLN A 56 6.038 -3.448 4.582 1.00 63.31 O ATOM 936 NE2 GLN A 56 4.174 -3.069 5.718 1.00 1.14 N ATOM 0 H GLN A 56 2.335 -0.394 2.608 1.00 51.21 H new ATOM 0 HA GLN A 56 4.543 1.252 2.453 1.00 1.34 H new ATOM 0 HB2 GLN A 56 5.712 -0.444 3.808 1.00 20.40 H new ATOM 0 HB3 GLN A 56 4.081 -0.175 4.393 1.00 20.40 H new ATOM 0 HG2 GLN A 56 3.307 -2.244 3.436 1.00 3.12 H new ATOM 0 HG3 GLN A 56 4.809 -2.474 2.563 1.00 3.12 H new ATOM 0 HE21 GLN A 56 3.260 -2.618 5.765 1.00 1.14 H new ATOM 0 HE22 GLN A 56 4.500 -3.642 6.496 1.00 1.14 H new ATOM 945 N ASN A 57 4.788 -1.328 0.425 1.00 1.04 N ATOM 946 CA ASN A 57 5.606 -1.998 -0.572 1.00 73.13 C ATOM 947 C ASN A 57 5.800 -1.074 -1.758 1.00 11.01 C ATOM 948 O ASN A 57 6.884 -1.027 -2.338 1.00 33.23 O ATOM 949 CB ASN A 57 4.948 -3.315 -1.010 1.00 31.11 C ATOM 950 CG ASN A 57 5.608 -4.480 -0.300 1.00 75.14 C ATOM 951 OD1 ASN A 57 6.551 -5.057 -0.835 1.00 23.23 O ATOM 952 ND2 ASN A 57 5.173 -4.799 0.907 1.00 15.14 N ATOM 0 H ASN A 57 3.850 -1.718 0.520 1.00 1.04 H new ATOM 0 HA ASN A 57 6.579 -2.238 -0.142 1.00 73.13 H new ATOM 0 HB2 ASN A 57 3.883 -3.294 -0.780 1.00 31.11 H new ATOM 0 HB3 ASN A 57 5.039 -3.436 -2.089 1.00 31.11 H new ATOM 0 HD21 ASN A 57 5.624 -5.550 1.430 1.00 15.14 H new ATOM 0 HD22 ASN A 57 4.386 -4.294 1.315 1.00 15.14 H new ATOM 959 N GLU A 58 4.755 -0.330 -2.090 1.00 11.11 N ATOM 960 CA GLU A 58 4.750 0.591 -3.215 1.00 74.14 C ATOM 961 C GLU A 58 5.510 1.853 -2.815 1.00 24.42 C ATOM 962 O GLU A 58 6.351 2.345 -3.567 1.00 15.00 O ATOM 963 CB GLU A 58 3.297 0.897 -3.589 1.00 21.23 C ATOM 964 CG GLU A 58 3.157 1.767 -4.850 1.00 22.42 C ATOM 965 CD GLU A 58 3.665 1.114 -6.139 1.00 24.44 C ATOM 966 OE1 GLU A 58 3.582 -0.121 -6.308 1.00 20.11 O ATOM 967 OE2 GLU A 58 4.153 1.871 -7.010 1.00 60.13 O ATOM 0 H GLU A 58 3.874 -0.350 -1.577 1.00 11.11 H new ATOM 0 HA GLU A 58 5.242 0.158 -4.086 1.00 74.14 H new ATOM 0 HB2 GLU A 58 2.765 -0.042 -3.744 1.00 21.23 H new ATOM 0 HB3 GLU A 58 2.814 1.403 -2.753 1.00 21.23 H new ATOM 0 HG2 GLU A 58 2.107 2.027 -4.980 1.00 22.42 H new ATOM 0 HG3 GLU A 58 3.699 2.700 -4.693 1.00 22.42 H new ATOM 974 N ARG A 59 5.289 2.351 -1.591 1.00 23.30 N ATOM 975 CA ARG A 59 5.930 3.573 -1.106 1.00 64.14 C ATOM 976 C ARG A 59 7.453 3.453 -1.085 1.00 2.41 C ATOM 977 O ARG A 59 8.136 4.473 -1.201 1.00 55.04 O ATOM 978 CB ARG A 59 5.388 3.951 0.289 1.00 3.30 C ATOM 979 CG ARG A 59 5.205 5.473 0.449 1.00 25.32 C ATOM 980 CD ARG A 59 5.831 6.004 1.736 1.00 3.44 C ATOM 981 NE ARG A 59 5.118 5.634 2.970 1.00 22.42 N ATOM 982 CZ ARG A 59 5.617 5.865 4.193 1.00 73.21 C ATOM 983 NH1 ARG A 59 6.833 6.376 4.358 1.00 11.10 N ATOM 984 NH2 ARG A 59 4.922 5.567 5.273 1.00 41.31 N ATOM 0 H ARG A 59 4.662 1.917 -0.914 1.00 23.30 H new ATOM 0 HA ARG A 59 5.682 4.372 -1.805 1.00 64.14 H new ATOM 0 HB2 ARG A 59 4.433 3.453 0.453 1.00 3.30 H new ATOM 0 HB3 ARG A 59 6.073 3.587 1.054 1.00 3.30 H new ATOM 0 HG2 ARG A 59 5.652 5.981 -0.405 1.00 25.32 H new ATOM 0 HG3 ARG A 59 4.141 5.711 0.441 1.00 25.32 H new ATOM 0 HD2 ARG A 59 6.856 5.639 1.802 1.00 3.44 H new ATOM 0 HD3 ARG A 59 5.883 7.091 1.676 1.00 3.44 H new ATOM 0 HE ARG A 59 4.206 5.183 2.891 1.00 22.42 H new ATOM 0 HH11 ARG A 59 7.406 6.601 3.545 1.00 11.10 H new ATOM 0 HH12 ARG A 59 7.193 6.544 5.298 1.00 11.10 H new ATOM 0 HH21 ARG A 59 3.993 5.156 5.184 1.00 41.31 H new ATOM 0 HH22 ARG A 59 5.313 5.748 6.197 1.00 41.31 H new ATOM 998 N ALA A 60 7.991 2.236 -0.982 1.00 24.11 N ATOM 999 CA ALA A 60 9.422 1.992 -1.114 1.00 33.44 C ATOM 1000 C ALA A 60 9.815 1.909 -2.588 1.00 34.54 C ATOM 1001 O ALA A 60 10.790 2.539 -2.995 1.00 62.41 O ATOM 1002 CB ALA A 60 9.816 0.704 -0.389 1.00 34.31 C ATOM 0 H ALA A 60 7.443 1.394 -0.805 1.00 24.11 H new ATOM 0 HA ALA A 60 9.956 2.825 -0.657 1.00 33.44 H new ATOM 0 HB1 ALA A 60 10.888 0.538 -0.498 1.00 34.31 H new ATOM 0 HB2 ALA A 60 9.569 0.792 0.669 1.00 34.31 H new ATOM 0 HB3 ALA A 60 9.273 -0.137 -0.820 1.00 34.31 H new ATOM 1008 N LYS A 61 9.070 1.149 -3.404 1.00 35.41 N ATOM 1009 CA LYS A 61 9.397 0.974 -4.814 1.00 72.31 C ATOM 1010 C LYS A 61 9.347 2.283 -5.591 1.00 64.22 C ATOM 1011 O LYS A 61 10.007 2.385 -6.623 1.00 35.13 O ATOM 1012 CB LYS A 61 8.467 -0.067 -5.460 1.00 1.11 C ATOM 1013 CG LYS A 61 9.284 -1.007 -6.355 1.00 32.13 C ATOM 1014 CD LYS A 61 8.385 -1.969 -7.138 1.00 31.10 C ATOM 1015 CE LYS A 61 7.802 -1.299 -8.393 1.00 55.42 C ATOM 1016 NZ LYS A 61 6.933 -2.213 -9.161 1.00 52.22 N ATOM 0 H LYS A 61 8.235 0.647 -3.103 1.00 35.41 H new ATOM 0 HA LYS A 61 10.425 0.613 -4.858 1.00 72.31 H new ATOM 0 HB2 LYS A 61 7.954 -0.640 -4.687 1.00 1.11 H new ATOM 0 HB3 LYS A 61 7.698 0.434 -6.048 1.00 1.11 H new ATOM 0 HG2 LYS A 61 9.881 -0.418 -7.052 1.00 32.13 H new ATOM 0 HG3 LYS A 61 9.981 -1.578 -5.742 1.00 32.13 H new ATOM 0 HD2 LYS A 61 8.958 -2.850 -7.427 1.00 31.10 H new ATOM 0 HD3 LYS A 61 7.573 -2.313 -6.497 1.00 31.10 H new ATOM 0 HE2 LYS A 61 7.231 -0.418 -8.100 1.00 55.42 H new ATOM 0 HE3 LYS A 61 8.616 -0.954 -9.030 1.00 55.42 H new ATOM 0 HZ1 LYS A 61 6.563 -1.719 -9.998 1.00 52.22 H new ATOM 0 HZ2 LYS A 61 7.483 -3.042 -9.464 1.00 52.22 H new ATOM 0 HZ3 LYS A 61 6.140 -2.523 -8.563 1.00 52.22 H new ATOM 1030 N TRP A 62 8.594 3.270 -5.110 1.00 40.15 N ATOM 1031 CA TRP A 62 8.671 4.627 -5.606 1.00 3.10 C ATOM 1032 C TRP A 62 9.865 5.355 -4.991 1.00 22.20 C ATOM 1033 O TRP A 62 10.682 5.899 -5.722 1.00 41.41 O ATOM 1034 CB TRP A 62 7.352 5.355 -5.356 1.00 12.21 C ATOM 1035 CG TRP A 62 7.101 6.463 -6.329 1.00 23.22 C ATOM 1036 CD1 TRP A 62 6.261 6.391 -7.384 1.00 12.22 C ATOM 1037 CD2 TRP A 62 7.776 7.748 -6.458 1.00 25.42 C ATOM 1038 NE1 TRP A 62 6.356 7.542 -8.145 1.00 1.02 N ATOM 1039 CE2 TRP A 62 7.321 8.394 -7.646 1.00 12.31 C ATOM 1040 CE3 TRP A 62 8.780 8.398 -5.718 1.00 62.13 C ATOM 1041 CZ2 TRP A 62 7.856 9.617 -8.084 1.00 52.14 C ATOM 1042 CZ3 TRP A 62 9.362 9.592 -6.173 1.00 23.33 C ATOM 1043 CH2 TRP A 62 8.910 10.196 -7.357 1.00 62.31 C ATOM 0 H TRP A 62 7.913 3.142 -4.362 1.00 40.15 H new ATOM 0 HA TRP A 62 8.831 4.609 -6.684 1.00 3.10 H new ATOM 0 HB2 TRP A 62 6.532 4.639 -5.411 1.00 12.21 H new ATOM 0 HB3 TRP A 62 7.354 5.761 -4.344 1.00 12.21 H new ATOM 0 HD1 TRP A 62 5.610 5.557 -7.602 1.00 12.22 H new ATOM 0 HE1 TRP A 62 5.787 7.736 -8.969 1.00 1.02 H new ATOM 0 HE3 TRP A 62 9.109 7.971 -4.782 1.00 62.13 H new ATOM 0 HZ2 TRP A 62 7.464 10.104 -8.965 1.00 52.14 H new ATOM 0 HZ3 TRP A 62 10.162 10.048 -5.609 1.00 23.33 H new ATOM 0 HH2 TRP A 62 9.373 11.106 -7.709 1.00 62.31 H new ATOM 1054 N LYS A 63 10.021 5.406 -3.661 1.00 20.43 N ATOM 1055 CA LYS A 63 11.101 6.200 -3.059 1.00 51.43 C ATOM 1056 C LYS A 63 12.496 5.772 -3.506 1.00 3.00 C ATOM 1057 O LYS A 63 13.401 6.598 -3.504 1.00 63.52 O ATOM 1058 CB LYS A 63 11.004 6.166 -1.531 1.00 74.55 C ATOM 1059 CG LYS A 63 10.339 7.421 -0.951 1.00 41.34 C ATOM 1060 CD LYS A 63 8.922 7.792 -1.431 1.00 12.00 C ATOM 1061 CE LYS A 63 8.961 9.157 -2.131 1.00 53.14 C ATOM 1062 NZ LYS A 63 7.650 9.836 -2.180 1.00 21.24 N ATOM 0 H LYS A 63 9.426 4.917 -2.992 1.00 20.43 H new ATOM 0 HA LYS A 63 10.961 7.220 -3.416 1.00 51.43 H new ATOM 0 HB2 LYS A 63 10.437 5.286 -1.227 1.00 74.55 H new ATOM 0 HB3 LYS A 63 12.004 6.062 -1.110 1.00 74.55 H new ATOM 0 HG2 LYS A 63 10.302 7.306 0.132 1.00 41.34 H new ATOM 0 HG3 LYS A 63 10.992 8.268 -1.160 1.00 41.34 H new ATOM 0 HD2 LYS A 63 8.547 7.031 -2.115 1.00 12.00 H new ATOM 0 HD3 LYS A 63 8.236 7.825 -0.584 1.00 12.00 H new ATOM 0 HE2 LYS A 63 9.674 9.800 -1.615 1.00 53.14 H new ATOM 0 HE3 LYS A 63 9.330 9.024 -3.148 1.00 53.14 H new ATOM 0 HZ1 LYS A 63 7.750 10.750 -2.666 1.00 21.24 H new ATOM 0 HZ2 LYS A 63 6.971 9.242 -2.697 1.00 21.24 H new ATOM 0 HZ3 LYS A 63 7.305 9.994 -1.212 1.00 21.24 H new ATOM 1076 N ARG A 64 12.711 4.531 -3.932 1.00 51.21 N ATOM 1077 CA ARG A 64 14.008 4.125 -4.475 1.00 71.22 C ATOM 1078 C ARG A 64 14.436 4.916 -5.723 1.00 12.31 C ATOM 1079 O ARG A 64 15.623 5.137 -5.954 1.00 3.34 O ATOM 1080 CB ARG A 64 14.052 2.610 -4.554 1.00 33.41 C ATOM 1081 CG ARG A 64 13.368 2.089 -5.790 1.00 12.03 C ATOM 1082 CD ARG A 64 13.219 0.568 -5.633 1.00 33.24 C ATOM 1083 NE ARG A 64 12.964 -0.133 -6.898 1.00 3.21 N ATOM 1084 CZ ARG A 64 13.275 -1.425 -7.063 1.00 23.31 C ATOM 1085 NH1 ARG A 64 13.316 -2.262 -6.022 1.00 1.21 N ATOM 1086 NH2 ARG A 64 13.505 -1.879 -8.287 1.00 3.01 N ATOM 0 H ARG A 64 12.010 3.791 -3.913 1.00 51.21 H new ATOM 0 HA ARG A 64 14.809 4.411 -3.794 1.00 71.22 H new ATOM 0 HB2 ARG A 64 15.090 2.277 -4.546 1.00 33.41 H new ATOM 0 HB3 ARG A 64 13.575 2.187 -3.670 1.00 33.41 H new ATOM 0 HG2 ARG A 64 12.392 2.558 -5.914 1.00 12.03 H new ATOM 0 HG3 ARG A 64 13.952 2.327 -6.679 1.00 12.03 H new ATOM 0 HD2 ARG A 64 14.127 0.167 -5.182 1.00 33.24 H new ATOM 0 HD3 ARG A 64 12.402 0.361 -4.942 1.00 33.24 H new ATOM 0 HE ARG A 64 12.539 0.378 -7.672 1.00 3.21 H new ATOM 0 HH11 ARG A 64 13.109 -1.920 -5.084 1.00 1.21 H new ATOM 0 HH12 ARG A 64 13.555 -3.243 -6.166 1.00 1.21 H new ATOM 0 HH21 ARG A 64 13.444 -1.247 -9.085 1.00 3.01 H new ATOM 0 HH22 ARG A 64 13.743 -2.860 -8.431 1.00 3.01 H new ATOM 1100 N ILE A 65 13.454 5.423 -6.463 1.00 43.45 N ATOM 1101 CA ILE A 65 13.566 6.221 -7.691 1.00 25.21 C ATOM 1102 C ILE A 65 14.037 7.656 -7.395 1.00 4.44 C ATOM 1103 O ILE A 65 14.228 8.443 -8.321 1.00 25.41 O ATOM 1104 CB ILE A 65 12.222 6.221 -8.470 1.00 13.31 C ATOM 1105 CG1 ILE A 65 11.595 4.814 -8.532 1.00 1.20 C ATOM 1106 CG2 ILE A 65 12.383 6.744 -9.912 1.00 73.11 C ATOM 1107 CD1 ILE A 65 10.175 4.821 -9.112 1.00 42.41 C ATOM 0 H ILE A 65 12.479 5.277 -6.202 1.00 43.45 H new ATOM 0 HA ILE A 65 14.325 5.756 -8.320 1.00 25.21 H new ATOM 0 HB ILE A 65 11.564 6.891 -7.916 1.00 13.31 H new ATOM 0 HG12 ILE A 65 12.227 4.166 -9.139 1.00 1.20 H new ATOM 0 HG13 ILE A 65 11.571 4.387 -7.529 1.00 1.20 H new ATOM 0 HG21 ILE A 65 11.417 6.725 -10.416 1.00 73.11 H new ATOM 0 HG22 ILE A 65 12.760 7.767 -9.888 1.00 73.11 H new ATOM 0 HG23 ILE A 65 13.087 6.111 -10.452 1.00 73.11 H new ATOM 0 HD11 ILE A 65 9.785 3.803 -9.131 1.00 42.41 H new ATOM 0 HD12 ILE A 65 9.532 5.445 -8.492 1.00 42.41 H new ATOM 0 HD13 ILE A 65 10.198 5.220 -10.126 1.00 42.41 H new ATOM 1119 N LYS A 66 14.249 8.045 -6.134 1.00 50.43 N ATOM 1120 CA LYS A 66 14.929 9.316 -5.786 1.00 72.53 C ATOM 1121 C LYS A 66 16.421 9.325 -6.175 1.00 43.21 C ATOM 1122 O LYS A 66 17.291 9.582 -5.351 1.00 54.35 O ATOM 1123 CB LYS A 66 14.666 9.740 -4.330 1.00 65.23 C ATOM 1124 CG LYS A 66 15.281 8.866 -3.226 1.00 61.21 C ATOM 1125 CD LYS A 66 16.370 9.557 -2.389 1.00 50.14 C ATOM 1126 CE LYS A 66 17.670 8.756 -2.420 1.00 32.32 C ATOM 1127 NZ LYS A 66 18.594 9.133 -1.330 1.00 45.14 N ATOM 0 H LYS A 66 13.959 7.498 -5.323 1.00 50.43 H new ATOM 0 HA LYS A 66 14.474 10.091 -6.403 1.00 72.53 H new ATOM 0 HB2 LYS A 66 15.036 10.757 -4.202 1.00 65.23 H new ATOM 0 HB3 LYS A 66 13.587 9.771 -4.176 1.00 65.23 H new ATOM 0 HG2 LYS A 66 14.485 8.534 -2.559 1.00 61.21 H new ATOM 0 HG3 LYS A 66 15.706 7.973 -3.684 1.00 61.21 H new ATOM 0 HD2 LYS A 66 16.548 10.561 -2.773 1.00 50.14 H new ATOM 0 HD3 LYS A 66 16.029 9.665 -1.359 1.00 50.14 H new ATOM 0 HE2 LYS A 66 17.440 7.693 -2.345 1.00 32.32 H new ATOM 0 HE3 LYS A 66 18.164 8.909 -3.380 1.00 32.32 H new ATOM 0 HZ1 LYS A 66 19.499 8.636 -1.454 1.00 45.14 H new ATOM 0 HZ2 LYS A 66 18.757 10.160 -1.353 1.00 45.14 H new ATOM 0 HZ3 LYS A 66 18.177 8.869 -0.415 1.00 45.14 H new ATOM 1141 N ALA A 67 16.719 9.030 -7.439 1.00 51.03 N ATOM 1142 CA ALA A 67 18.048 8.903 -8.009 1.00 45.22 C ATOM 1143 C ALA A 67 18.871 10.158 -7.784 1.00 30.41 C ATOM 1144 O ALA A 67 19.940 10.066 -7.185 1.00 21.44 O ATOM 1145 CB ALA A 67 17.930 8.626 -9.502 1.00 25.13 C ATOM 0 H ALA A 67 15.989 8.864 -8.131 1.00 51.03 H new ATOM 0 HA ALA A 67 18.557 8.076 -7.513 1.00 45.22 H new ATOM 0 HB1 ALA A 67 18.926 8.530 -9.934 1.00 25.13 H new ATOM 0 HB2 ALA A 67 17.376 7.700 -9.658 1.00 25.13 H new ATOM 0 HB3 ALA A 67 17.403 9.449 -9.984 1.00 25.13 H new ATOM 1151 N GLY A 68 18.336 11.289 -8.260 1.00 70.22 N ATOM 1152 CA GLY A 68 18.923 12.621 -8.248 1.00 73.41 C ATOM 1153 C GLY A 68 19.018 13.147 -6.829 1.00 33.42 C ATOM 1154 O GLY A 68 18.269 14.027 -6.402 1.00 5.23 O ATOM 0 H GLY A 68 17.413 11.289 -8.694 1.00 70.22 H new ATOM 0 HA2 GLY A 68 19.915 12.592 -8.698 1.00 73.41 H new ATOM 0 HA3 GLY A 68 18.318 13.297 -8.853 1.00 73.41 H new ATOM 1158 N ASN A 69 19.870 12.505 -6.053 1.00 11.12 N ATOM 1159 CA ASN A 69 20.089 12.673 -4.634 1.00 4.40 C ATOM 1160 C ASN A 69 21.366 11.918 -4.267 1.00 61.25 C ATOM 1161 O ASN A 69 21.483 11.377 -3.169 1.00 12.41 O ATOM 1162 CB ASN A 69 18.893 12.106 -3.853 1.00 24.32 C ATOM 1163 CG ASN A 69 18.855 12.645 -2.432 1.00 33.44 C ATOM 1164 OD1 ASN A 69 18.851 11.880 -1.473 1.00 30.10 O ATOM 1165 ND2 ASN A 69 18.822 13.959 -2.264 1.00 44.42 N ATOM 0 H ASN A 69 20.482 11.786 -6.439 1.00 11.12 H new ATOM 0 HA ASN A 69 20.190 13.729 -4.383 1.00 4.40 H new ATOM 0 HB2 ASN A 69 17.966 12.363 -4.366 1.00 24.32 H new ATOM 0 HB3 ASN A 69 18.954 11.018 -3.830 1.00 24.32 H new ATOM 0 HD21 ASN A 69 18.793 14.352 -1.323 1.00 44.42 H new ATOM 0 HD22 ASN A 69 18.826 14.577 -3.075 1.00 44.42 H new ATOM 1172 N VAL A 70 22.301 11.783 -5.209 1.00 73.44 N ATOM 1173 CA VAL A 70 23.556 11.070 -5.011 1.00 72.22 C ATOM 1174 C VAL A 70 24.394 11.764 -3.921 1.00 64.45 C ATOM 1175 O VAL A 70 25.280 11.131 -3.342 1.00 50.41 O ATOM 1176 CB VAL A 70 24.292 10.964 -6.376 1.00 21.12 C ATOM 1177 CG1 VAL A 70 25.582 10.133 -6.313 1.00 63.44 C ATOM 1178 CG2 VAL A 70 23.396 10.324 -7.453 1.00 61.11 C ATOM 0 H VAL A 70 22.202 12.174 -6.146 1.00 73.44 H new ATOM 0 HA VAL A 70 23.374 10.056 -4.655 1.00 72.22 H new ATOM 0 HB VAL A 70 24.542 11.994 -6.631 1.00 21.12 H new ATOM 0 HG11 VAL A 70 26.043 10.101 -7.300 1.00 63.44 H new ATOM 0 HG12 VAL A 70 26.274 10.588 -5.604 1.00 63.44 H new ATOM 0 HG13 VAL A 70 25.346 9.119 -5.990 1.00 63.44 H new ATOM 0 HG21 VAL A 70 23.943 10.266 -8.394 1.00 61.11 H new ATOM 0 HG22 VAL A 70 23.108 9.321 -7.138 1.00 61.11 H new ATOM 0 HG23 VAL A 70 22.502 10.932 -7.590 1.00 61.11 H new ATOM 1188 N SER A 71 24.090 13.023 -3.578 1.00 1.21 N ATOM 1189 CA SER A 71 25.064 14.101 -3.662 1.00 72.13 C ATOM 1190 C SER A 71 25.699 13.984 -5.034 1.00 21.44 C ATOM 1191 O SER A 71 26.763 13.331 -5.141 1.00 62.21 O ATOM 1192 CB SER A 71 26.054 14.082 -2.500 1.00 51.45 C ATOM 1193 OG SER A 71 25.354 14.255 -1.277 1.00 51.32 O ATOM 0 H SER A 71 23.172 13.313 -3.240 1.00 1.21 H new ATOM 0 HA SER A 71 24.595 15.080 -3.561 1.00 72.13 H new ATOM 0 HB2 SER A 71 26.599 13.138 -2.489 1.00 51.45 H new ATOM 0 HB3 SER A 71 26.792 14.875 -2.624 1.00 51.45 H new ATOM 0 HG SER A 71 25.990 14.241 -0.531 1.00 51.32 H new TER 1199 SER A 71