USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 442 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HE2:sc= 0.908 K(o=2,f=-8.3!) USER MOD Set 1.2: A 66 TYR OH : rot 180:sc= 1.09 USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00454) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 1.07 (180deg=0.493) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0377 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.362 USER MOD Single : A 19 HIS : no HD1:sc= -0.0431 X(o=-0.043,f=-0.11) USER MOD Single : A 24 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.47) USER MOD Single : A 25 CYS SG : rot -126:sc= -1.72! USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot -115:sc= 1.21 USER MOD Single : A 32 LYS NZ :NH3+ -129:sc= 0.306 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0225 X(o=-0.022,f=-0.17) USER MOD Single : A 38 MET CE :methyl -173:sc= -1.47 (180deg=-1.56) USER MOD Single : A 42 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00032) USER MOD Single : A 46 SER OG : rot 180:sc= 0.00264 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -174:sc= -0.492 USER MOD Single : A 54 SER OG : rot 180:sc= -0.089 USER MOD Single : A 57 TYR OH : rot 51:sc= 2.11 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -19.212 2.584 6.691 1.00 1.63 N ATOM 2 CA GLY A 7 -18.079 1.772 7.091 1.00 1.22 C ATOM 3 C GLY A 7 -16.822 2.598 7.292 1.00 1.06 C ATOM 4 O GLY A 7 -16.775 3.472 8.159 1.00 1.31 O ATOM 0 HA2 GLY A 7 -18.319 1.248 8.016 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -17.894 1.011 6.333 1.00 1.22 H new ATOM 8 N ALA A 8 -15.808 2.317 6.492 1.00 0.78 N ATOM 9 CA ALA A 8 -14.548 3.041 6.562 1.00 0.71 C ATOM 10 C ALA A 8 -14.195 3.579 5.183 1.00 0.62 C ATOM 11 O ALA A 8 -14.995 3.466 4.257 1.00 0.61 O ATOM 12 CB ALA A 8 -13.454 2.123 7.085 1.00 0.79 C ATOM 0 H ALA A 8 -15.833 1.587 5.780 1.00 0.78 H new ATOM 0 HA ALA A 8 -14.644 3.882 7.249 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -12.513 2.670 7.135 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -13.721 1.769 8.081 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -13.343 1.271 6.414 1.00 0.79 H new ATOM 18 N LYS A 9 -13.019 4.168 5.040 1.00 0.61 N ATOM 19 CA LYS A 9 -12.556 4.610 3.737 1.00 0.57 C ATOM 20 C LYS A 9 -11.211 3.990 3.436 1.00 0.52 C ATOM 21 O LYS A 9 -10.414 3.726 4.338 1.00 0.59 O ATOM 22 CB LYS A 9 -12.460 6.139 3.637 1.00 0.68 C ATOM 23 CG LYS A 9 -11.576 6.793 4.689 1.00 1.33 C ATOM 24 CD LYS A 9 -11.074 8.157 4.229 1.00 1.76 C ATOM 25 CE LYS A 9 -12.194 9.022 3.659 1.00 1.79 C ATOM 26 NZ LYS A 9 -13.249 9.318 4.664 1.00 2.42 N ATOM 0 H LYS A 9 -12.371 4.350 5.807 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.292 4.284 3.002 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.080 6.401 2.650 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.463 6.558 3.714 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -12.136 6.905 5.618 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.726 6.145 4.905 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -10.610 8.674 5.069 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.301 8.021 3.472 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -11.775 9.958 3.290 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -12.642 8.515 2.805 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -13.970 9.936 4.239 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -13.693 8.430 4.973 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -12.823 9.796 5.484 1.00 2.42 H new ATOM 40 N CYS A 10 -10.984 3.746 2.163 1.00 0.45 N ATOM 41 CA CYS A 10 -9.750 3.153 1.699 1.00 0.43 C ATOM 42 C CYS A 10 -8.575 4.079 1.975 1.00 0.55 C ATOM 43 O CYS A 10 -8.628 5.269 1.683 1.00 0.63 O ATOM 44 CB CYS A 10 -9.867 2.883 0.206 1.00 0.39 C ATOM 45 SG CYS A 10 -8.467 1.989 -0.542 1.00 0.42 S ATOM 0 H CYS A 10 -11.651 3.954 1.420 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.574 2.218 2.231 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.777 2.311 0.028 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.984 3.836 -0.310 1.00 0.39 H new ATOM 50 N GLY A 11 -7.529 3.524 2.566 1.00 0.61 N ATOM 51 CA GLY A 11 -6.302 4.273 2.758 1.00 0.74 C ATOM 52 C GLY A 11 -5.567 4.523 1.450 1.00 0.76 C ATOM 53 O GLY A 11 -4.635 5.325 1.398 1.00 0.91 O ATOM 0 H GLY A 11 -7.506 2.567 2.917 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.532 5.228 3.231 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.650 3.728 3.440 1.00 0.74 H new ATOM 57 N ALA A 12 -5.981 3.833 0.394 1.00 0.67 N ATOM 58 CA ALA A 12 -5.392 4.025 -0.921 1.00 0.75 C ATOM 59 C ALA A 12 -6.257 4.962 -1.757 1.00 0.75 C ATOM 60 O ALA A 12 -5.763 5.926 -2.341 1.00 0.94 O ATOM 61 CB ALA A 12 -5.219 2.690 -1.629 1.00 0.74 C ATOM 0 H ALA A 12 -6.724 3.135 0.425 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.408 4.478 -0.796 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.777 2.854 -2.612 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.565 2.048 -1.039 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.191 2.210 -1.744 1.00 0.74 H new ATOM 67 N CYS A 13 -7.551 4.680 -1.793 1.00 0.60 N ATOM 68 CA CYS A 13 -8.496 5.497 -2.540 1.00 0.62 C ATOM 69 C CYS A 13 -9.037 6.625 -1.672 1.00 0.65 C ATOM 70 O CYS A 13 -8.584 6.844 -0.552 1.00 0.77 O ATOM 71 CB CYS A 13 -9.673 4.638 -3.009 1.00 0.64 C ATOM 72 SG CYS A 13 -9.212 3.176 -3.984 1.00 0.57 S ATOM 0 H CYS A 13 -7.973 3.886 -1.310 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.972 5.918 -3.398 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.236 4.311 -2.135 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.342 5.258 -3.606 1.00 0.64 H new ATOM 77 N GLU A 14 -9.999 7.344 -2.215 1.00 0.67 N ATOM 78 CA GLU A 14 -10.799 8.274 -1.444 1.00 0.72 C ATOM 79 C GLU A 14 -12.189 7.679 -1.308 1.00 0.67 C ATOM 80 O GLU A 14 -13.133 8.325 -0.846 1.00 0.79 O ATOM 81 CB GLU A 14 -10.871 9.641 -2.129 1.00 0.86 C ATOM 82 CG GLU A 14 -11.735 9.641 -3.383 1.00 1.40 C ATOM 83 CD GLU A 14 -11.045 9.063 -4.610 1.00 2.08 C ATOM 84 OE1 GLU A 14 -10.906 7.827 -4.689 1.00 2.73 O ATOM 85 OE2 GLU A 14 -10.615 9.838 -5.493 1.00 2.67 O ATOM 0 H GLU A 14 -10.248 7.300 -3.203 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.347 8.429 -0.464 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -11.266 10.373 -1.424 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -9.863 9.962 -2.391 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -12.643 9.070 -3.187 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -12.043 10.664 -3.600 1.00 1.40 H new ATOM 92 N LYS A 15 -12.284 6.423 -1.718 1.00 0.58 N ATOM 93 CA LYS A 15 -13.553 5.731 -1.820 1.00 0.57 C ATOM 94 C LYS A 15 -13.833 4.943 -0.555 1.00 0.51 C ATOM 95 O LYS A 15 -12.936 4.696 0.257 1.00 0.56 O ATOM 96 CB LYS A 15 -13.533 4.804 -3.035 1.00 0.59 C ATOM 97 CG LYS A 15 -12.952 5.473 -4.270 1.00 0.72 C ATOM 98 CD LYS A 15 -13.029 4.590 -5.504 1.00 1.27 C ATOM 99 CE LYS A 15 -12.224 5.184 -6.651 1.00 1.74 C ATOM 100 NZ LYS A 15 -12.441 6.651 -6.778 1.00 2.39 N ATOM 0 H LYS A 15 -11.480 5.857 -1.989 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.350 6.465 -1.944 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.949 3.914 -2.799 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.548 4.471 -3.250 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -13.487 6.404 -4.460 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -11.911 5.736 -4.080 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -12.652 3.595 -5.268 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -14.069 4.473 -5.807 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -11.164 4.986 -6.492 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -12.503 4.693 -7.583 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -12.122 6.969 -7.715 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -13.453 6.863 -6.666 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -11.900 7.147 -6.041 1.00 2.39 H new ATOM 114 N THR A 16 -15.079 4.548 -0.402 1.00 0.51 N ATOM 115 CA THR A 16 -15.530 3.889 0.802 1.00 0.52 C ATOM 116 C THR A 16 -15.170 2.408 0.810 1.00 0.44 C ATOM 117 O THR A 16 -15.045 1.774 -0.239 1.00 0.43 O ATOM 118 CB THR A 16 -17.045 4.025 0.933 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.497 5.166 0.189 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.460 4.172 2.388 1.00 1.09 C ATOM 0 H THR A 16 -15.805 4.675 -1.107 1.00 0.51 H new ATOM 0 HA THR A 16 -15.028 4.371 1.641 1.00 0.52 H new ATOM 0 HB THR A 16 -17.501 3.119 0.535 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.470 5.248 0.275 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.544 4.267 2.449 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.140 3.293 2.948 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.993 5.062 2.811 1.00 1.09 H new ATOM 128 N VAL A 17 -15.003 1.873 2.006 1.00 0.44 N ATOM 129 CA VAL A 17 -14.714 0.465 2.205 1.00 0.41 C ATOM 130 C VAL A 17 -15.743 -0.158 3.145 1.00 0.45 C ATOM 131 O VAL A 17 -15.999 0.367 4.236 1.00 0.53 O ATOM 132 CB VAL A 17 -13.290 0.272 2.772 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.125 -1.085 3.437 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.260 0.428 1.677 1.00 0.45 C ATOM 0 H VAL A 17 -15.065 2.408 2.873 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.770 -0.035 1.238 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.138 1.041 3.529 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.110 -1.180 3.822 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.835 -1.176 4.259 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.312 -1.873 2.707 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.262 0.289 2.093 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.437 -0.318 0.902 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.337 1.426 1.245 1.00 0.45 H new ATOM 144 N TYR A 18 -16.349 -1.254 2.707 1.00 0.47 N ATOM 145 CA TYR A 18 -17.297 -1.984 3.533 1.00 0.56 C ATOM 146 C TYR A 18 -16.875 -3.446 3.636 1.00 0.58 C ATOM 147 O TYR A 18 -15.774 -3.798 3.228 1.00 0.60 O ATOM 148 CB TYR A 18 -18.715 -1.904 2.956 1.00 0.66 C ATOM 149 CG TYR A 18 -19.211 -0.506 2.677 1.00 0.76 C ATOM 150 CD1 TYR A 18 -19.741 0.284 3.691 1.00 1.23 C ATOM 151 CD2 TYR A 18 -19.168 0.014 1.392 1.00 1.28 C ATOM 152 CE1 TYR A 18 -20.213 1.556 3.426 1.00 1.37 C ATOM 153 CE2 TYR A 18 -19.634 1.284 1.121 1.00 1.41 C ATOM 154 CZ TYR A 18 -20.157 2.049 2.140 1.00 1.14 C ATOM 155 OH TYR A 18 -20.625 3.317 1.873 1.00 1.36 O ATOM 0 H TYR A 18 -16.199 -1.656 1.782 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.301 -1.528 4.523 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.747 -2.477 2.029 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.402 -2.385 3.652 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -19.785 -0.101 4.699 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -18.763 -0.585 0.590 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -20.623 2.160 4.222 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -19.589 1.676 0.116 1.00 1.41 H new ATOM 0 HH TYR A 18 -20.512 3.513 0.919 1.00 1.36 H new ATOM 165 N HIS A 19 -17.757 -4.291 4.154 1.00 0.68 N ATOM 166 CA HIS A 19 -17.456 -5.714 4.355 1.00 0.77 C ATOM 167 C HIS A 19 -17.027 -6.412 3.057 1.00 0.74 C ATOM 168 O HIS A 19 -16.227 -7.347 3.083 1.00 0.84 O ATOM 169 CB HIS A 19 -18.677 -6.440 4.941 1.00 0.96 C ATOM 170 CG HIS A 19 -19.866 -6.479 4.018 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.810 -5.478 3.962 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.240 -7.393 3.092 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.708 -5.772 3.041 1.00 2.69 C ATOM 174 NE2 HIS A 19 -21.385 -6.930 2.497 1.00 2.37 N ATOM 0 H HIS A 19 -18.695 -4.019 4.447 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.620 -5.763 5.053 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.393 -7.461 5.194 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -18.967 -5.950 5.870 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -19.730 -8.317 2.864 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -22.563 -5.167 2.777 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -21.902 -7.403 1.756 1.00 2.37 H new ATOM 183 N ALA A 20 -17.558 -5.952 1.929 1.00 0.68 N ATOM 184 CA ALA A 20 -17.380 -6.643 0.656 1.00 0.76 C ATOM 185 C ALA A 20 -15.935 -6.617 0.191 1.00 0.67 C ATOM 186 O ALA A 20 -15.408 -7.615 -0.302 1.00 0.86 O ATOM 187 CB ALA A 20 -18.261 -6.011 -0.405 1.00 0.86 C ATOM 0 H ALA A 20 -18.117 -5.101 1.870 1.00 0.68 H new ATOM 0 HA ALA A 20 -17.666 -7.684 0.809 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.122 -6.533 -1.352 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.305 -6.083 -0.101 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.990 -4.962 -0.526 1.00 0.86 H new ATOM 193 N GLU A 21 -15.301 -5.472 0.340 1.00 0.49 N ATOM 194 CA GLU A 21 -13.981 -5.270 -0.217 1.00 0.51 C ATOM 195 C GLU A 21 -12.995 -4.769 0.829 1.00 0.42 C ATOM 196 O GLU A 21 -12.076 -4.023 0.506 1.00 0.49 O ATOM 197 CB GLU A 21 -14.054 -4.290 -1.398 1.00 0.70 C ATOM 198 CG GLU A 21 -14.647 -2.921 -1.057 1.00 0.80 C ATOM 199 CD GLU A 21 -16.160 -2.919 -0.942 1.00 1.82 C ATOM 200 OE1 GLU A 21 -16.843 -2.839 -1.988 1.00 1.92 O ATOM 201 OE2 GLU A 21 -16.675 -2.981 0.193 1.00 2.86 O ATOM 0 H GLU A 21 -15.679 -4.668 0.842 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.617 -6.235 -0.571 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -13.050 -4.147 -1.796 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.650 -4.742 -2.191 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.220 -2.575 -0.116 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -14.350 -2.206 -1.824 1.00 0.80 H new ATOM 208 N GLU A 22 -13.170 -5.196 2.072 1.00 0.38 N ATOM 209 CA GLU A 22 -12.293 -4.754 3.148 1.00 0.35 C ATOM 210 C GLU A 22 -11.288 -5.823 3.541 1.00 0.37 C ATOM 211 O GLU A 22 -11.646 -6.984 3.750 1.00 0.49 O ATOM 212 CB GLU A 22 -13.085 -4.377 4.401 1.00 0.43 C ATOM 213 CG GLU A 22 -12.187 -3.927 5.546 1.00 0.47 C ATOM 214 CD GLU A 22 -12.884 -3.925 6.886 1.00 0.66 C ATOM 215 OE1 GLU A 22 -13.355 -5.000 7.317 1.00 1.28 O ATOM 216 OE2 GLU A 22 -12.941 -2.857 7.528 1.00 1.12 O ATOM 0 H GLU A 22 -13.905 -5.843 2.359 1.00 0.38 H new ATOM 0 HA GLU A 22 -11.768 -3.882 2.759 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -13.785 -3.578 4.157 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.678 -5.233 4.723 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.318 -4.583 5.597 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -11.816 -2.924 5.335 1.00 0.47 H new ATOM 223 N ILE A 23 -10.031 -5.416 3.626 1.00 0.33 N ATOM 224 CA ILE A 23 -9.029 -6.165 4.363 1.00 0.35 C ATOM 225 C ILE A 23 -8.341 -5.218 5.333 1.00 0.37 C ATOM 226 O ILE A 23 -7.750 -4.215 4.923 1.00 0.41 O ATOM 227 CB ILE A 23 -7.962 -6.834 3.460 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.579 -7.940 2.603 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.823 -7.399 4.297 1.00 0.78 C ATOM 230 CD1 ILE A 23 -8.879 -7.504 1.191 1.00 0.83 C ATOM 0 H ILE A 23 -9.680 -4.564 3.189 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.545 -6.974 4.880 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.564 -6.066 2.797 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -7.899 -8.791 2.576 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.500 -8.283 3.073 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -6.086 -7.864 3.642 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.351 -6.594 4.860 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -7.215 -8.145 4.989 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -9.315 -8.336 0.638 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -9.583 -6.672 1.209 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -7.956 -7.188 0.704 1.00 0.83 H new ATOM 242 N GLN A 24 -8.440 -5.514 6.617 1.00 0.42 N ATOM 243 CA GLN A 24 -7.769 -4.714 7.623 1.00 0.47 C ATOM 244 C GLN A 24 -6.329 -5.177 7.771 1.00 0.46 C ATOM 245 O GLN A 24 -6.048 -6.208 8.382 1.00 0.54 O ATOM 246 CB GLN A 24 -8.516 -4.782 8.958 1.00 0.60 C ATOM 247 CG GLN A 24 -9.824 -4.008 8.944 1.00 0.82 C ATOM 248 CD GLN A 24 -10.605 -4.139 10.232 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.034 -4.342 11.305 1.00 1.79 O ATOM 250 NE2 GLN A 24 -11.920 -4.017 10.137 1.00 1.59 N ATOM 0 H GLN A 24 -8.977 -6.299 6.985 1.00 0.42 H new ATOM 0 HA GLN A 24 -7.765 -3.672 7.304 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.719 -5.825 9.202 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -7.875 -4.389 9.747 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -9.614 -2.955 8.759 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.439 -4.360 8.116 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -12.352 -3.849 9.228 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.501 -4.091 10.972 1.00 1.59 H new ATOM 259 N CYS A 25 -5.427 -4.404 7.191 1.00 0.44 N ATOM 260 CA CYS A 25 -4.022 -4.759 7.160 1.00 0.48 C ATOM 261 C CYS A 25 -3.290 -4.042 8.281 1.00 0.50 C ATOM 262 O CYS A 25 -3.198 -2.809 8.282 1.00 0.57 O ATOM 263 CB CYS A 25 -3.424 -4.386 5.805 1.00 0.57 C ATOM 264 SG CYS A 25 -4.580 -4.573 4.427 1.00 0.92 S ATOM 0 H CYS A 25 -5.647 -3.520 6.732 1.00 0.44 H new ATOM 0 HA CYS A 25 -3.915 -5.834 7.303 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.079 -3.353 5.841 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -2.548 -5.008 5.620 1.00 0.57 H new ATOM 0 HG CYS A 25 -4.050 -5.334 3.516 1.00 0.92 H new ATOM 270 N ASN A 26 -2.811 -4.826 9.245 1.00 0.57 N ATOM 271 CA ASN A 26 -2.119 -4.322 10.432 1.00 0.68 C ATOM 272 C ASN A 26 -3.102 -3.610 11.361 1.00 0.76 C ATOM 273 O ASN A 26 -3.270 -4.007 12.514 1.00 1.38 O ATOM 274 CB ASN A 26 -0.957 -3.392 10.057 1.00 0.83 C ATOM 275 CG ASN A 26 0.007 -3.162 11.206 1.00 1.26 C ATOM 276 OD1 ASN A 26 0.949 -3.930 11.404 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.205 -2.093 11.960 1.00 1.27 N ATOM 0 H ASN A 26 -2.893 -5.842 9.224 1.00 0.57 H new ATOM 0 HA ASN A 26 -1.697 -5.178 10.959 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.414 -3.818 9.213 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.357 -2.433 9.727 1.00 0.83 H new ATOM 0 HD21 ASN A 26 0.423 -1.883 12.736 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.997 -1.480 11.765 1.00 1.27 H new ATOM 284 N GLY A 27 -3.757 -2.576 10.852 1.00 0.68 N ATOM 285 CA GLY A 27 -4.760 -1.878 11.628 1.00 0.78 C ATOM 286 C GLY A 27 -5.522 -0.851 10.814 1.00 0.67 C ATOM 287 O GLY A 27 -6.082 0.093 11.369 1.00 0.97 O ATOM 0 H GLY A 27 -3.610 -2.208 9.912 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -5.463 -2.602 12.041 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -4.280 -1.383 12.472 1.00 0.78 H new ATOM 291 N ARG A 28 -5.549 -1.028 9.496 1.00 0.62 N ATOM 292 CA ARG A 28 -6.246 -0.094 8.615 1.00 0.57 C ATOM 293 C ARG A 28 -7.049 -0.846 7.556 1.00 0.47 C ATOM 294 O ARG A 28 -6.590 -1.853 7.019 1.00 0.47 O ATOM 295 CB ARG A 28 -5.246 0.841 7.928 1.00 0.70 C ATOM 296 CG ARG A 28 -4.516 1.797 8.866 1.00 1.31 C ATOM 297 CD ARG A 28 -5.390 2.975 9.286 1.00 1.76 C ATOM 298 NE ARG A 28 -6.423 2.606 10.254 1.00 2.35 N ATOM 299 CZ ARG A 28 -6.863 3.420 11.213 1.00 3.10 C ATOM 300 NH1 ARG A 28 -6.380 4.653 11.321 1.00 3.50 N ATOM 301 NH2 ARG A 28 -7.795 3.003 12.060 1.00 3.92 N ATOM 0 H ARG A 28 -5.098 -1.806 9.015 1.00 0.62 H new ATOM 0 HA ARG A 28 -6.930 0.496 9.225 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.508 0.237 7.401 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.775 1.426 7.175 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -4.191 1.254 9.753 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -3.618 2.171 8.374 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -4.759 3.753 9.716 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -5.864 3.401 8.402 1.00 1.76 H new ATOM 0 HE ARG A 28 -6.830 1.673 10.191 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -5.669 4.981 10.668 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -6.721 5.272 12.057 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -8.174 2.060 11.977 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -8.132 3.626 12.794 1.00 3.92 H new ATOM 315 N SER A 29 -8.248 -0.355 7.267 1.00 0.47 N ATOM 316 CA SER A 29 -9.108 -0.953 6.250 1.00 0.42 C ATOM 317 C SER A 29 -8.692 -0.509 4.847 1.00 0.38 C ATOM 318 O SER A 29 -8.574 0.688 4.574 1.00 0.47 O ATOM 319 CB SER A 29 -10.569 -0.567 6.500 1.00 0.49 C ATOM 320 OG SER A 29 -11.006 -0.986 7.786 1.00 0.72 O ATOM 0 H SER A 29 -8.650 0.462 7.726 1.00 0.47 H new ATOM 0 HA SER A 29 -9.002 -2.036 6.316 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.681 0.514 6.411 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.201 -1.018 5.735 1.00 0.49 H new ATOM 0 HG SER A 29 -11.708 -1.663 7.688 1.00 0.72 H new ATOM 326 N PHE A 30 -8.454 -1.473 3.972 1.00 0.33 N ATOM 327 CA PHE A 30 -8.138 -1.196 2.578 1.00 0.34 C ATOM 328 C PHE A 30 -9.030 -2.038 1.678 1.00 0.33 C ATOM 329 O PHE A 30 -9.685 -2.967 2.157 1.00 0.39 O ATOM 330 CB PHE A 30 -6.665 -1.511 2.288 1.00 0.39 C ATOM 331 CG PHE A 30 -5.691 -0.699 3.101 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.454 0.632 2.802 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.008 -1.275 4.160 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.556 1.374 3.547 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.109 -0.538 4.908 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.880 0.787 4.598 1.00 0.54 C ATOM 0 H PHE A 30 -8.474 -2.466 4.206 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.313 -0.138 2.381 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.487 -2.569 2.478 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.470 -1.340 1.229 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.976 1.096 1.978 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.180 -2.313 4.404 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -4.383 2.413 3.307 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.587 -0.998 5.734 1.00 1.04 H new ATOM 0 HZ PHE A 30 -3.173 1.364 5.176 1.00 0.54 H new ATOM 346 N HIS A 31 -9.065 -1.718 0.384 1.00 0.30 N ATOM 347 CA HIS A 31 -9.857 -2.501 -0.566 1.00 0.30 C ATOM 348 C HIS A 31 -9.206 -3.846 -0.839 1.00 0.32 C ATOM 349 O HIS A 31 -8.017 -4.033 -0.594 1.00 0.36 O ATOM 350 CB HIS A 31 -10.074 -1.768 -1.902 1.00 0.34 C ATOM 351 CG HIS A 31 -11.130 -0.711 -1.853 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.963 0.510 -2.457 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.330 -0.733 -1.235 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.056 1.213 -2.176 1.00 0.41 C ATOM 355 NE2 HIS A 31 -12.914 0.491 -1.441 1.00 0.53 N ATOM 0 H HIS A 31 -8.561 -0.932 -0.027 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.830 -2.649 -0.098 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.133 -1.313 -2.211 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.341 -2.498 -2.666 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.751 -1.559 -0.682 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.229 2.230 -2.497 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.826 0.794 -1.100 1.00 0.53 H new ATOM 363 N LYS A 32 -9.993 -4.771 -1.359 1.00 0.37 N ATOM 364 CA LYS A 32 -9.500 -6.086 -1.729 1.00 0.45 C ATOM 365 C LYS A 32 -8.478 -5.970 -2.855 1.00 0.49 C ATOM 366 O LYS A 32 -7.444 -6.639 -2.850 1.00 0.59 O ATOM 367 CB LYS A 32 -10.681 -6.966 -2.141 1.00 0.59 C ATOM 368 CG LYS A 32 -10.331 -8.422 -2.399 1.00 0.88 C ATOM 369 CD LYS A 32 -11.590 -9.252 -2.590 1.00 1.14 C ATOM 370 CE LYS A 32 -12.435 -9.277 -1.324 1.00 1.79 C ATOM 371 NZ LYS A 32 -13.758 -9.915 -1.544 1.00 2.38 N ATOM 0 H LYS A 32 -10.988 -4.633 -1.536 1.00 0.37 H new ATOM 0 HA LYS A 32 -9.000 -6.546 -0.876 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -11.439 -6.922 -1.359 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -11.129 -6.549 -3.043 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -9.701 -8.498 -3.285 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -9.753 -8.816 -1.563 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -12.176 -8.843 -3.413 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -11.318 -10.270 -2.868 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -11.899 -9.816 -0.542 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -12.580 -8.258 -0.966 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -14.509 -9.289 -1.188 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -13.899 -10.081 -2.561 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -13.794 -10.822 -1.037 1.00 2.38 H new ATOM 385 N THR A 33 -8.760 -5.092 -3.806 1.00 0.49 N ATOM 386 CA THR A 33 -7.838 -4.833 -4.900 1.00 0.60 C ATOM 387 C THR A 33 -6.721 -3.898 -4.434 1.00 0.58 C ATOM 388 O THR A 33 -5.657 -3.818 -5.048 1.00 0.78 O ATOM 389 CB THR A 33 -8.576 -4.222 -6.109 1.00 0.69 C ATOM 390 OG1 THR A 33 -7.714 -4.168 -7.253 1.00 1.32 O ATOM 391 CG2 THR A 33 -9.083 -2.825 -5.794 1.00 1.25 C ATOM 0 H THR A 33 -9.621 -4.547 -3.842 1.00 0.49 H new ATOM 0 HA THR A 33 -7.401 -5.781 -5.213 1.00 0.60 H new ATOM 0 HB THR A 33 -9.429 -4.864 -6.330 1.00 0.69 H new ATOM 0 HG1 THR A 33 -8.199 -3.779 -8.010 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.599 -2.420 -6.665 1.00 1.25 H new ATOM 0 HG22 THR A 33 -9.773 -2.870 -4.952 1.00 1.25 H new ATOM 0 HG23 THR A 33 -8.241 -2.181 -5.539 1.00 1.25 H new ATOM 399 N CYS A 34 -6.965 -3.211 -3.331 1.00 0.46 N ATOM 400 CA CYS A 34 -5.995 -2.280 -2.777 1.00 0.49 C ATOM 401 C CYS A 34 -5.167 -2.936 -1.676 1.00 0.51 C ATOM 402 O CYS A 34 -4.572 -2.258 -0.843 1.00 0.63 O ATOM 403 CB CYS A 34 -6.706 -1.032 -2.254 1.00 0.45 C ATOM 404 SG CYS A 34 -7.655 -0.162 -3.544 1.00 0.58 S ATOM 0 H CYS A 34 -7.832 -3.281 -2.798 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.309 -1.985 -3.571 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.379 -1.316 -1.445 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.968 -0.350 -1.831 1.00 0.45 H new ATOM 409 N PHE A 35 -5.134 -4.262 -1.679 1.00 0.48 N ATOM 410 CA PHE A 35 -4.278 -5.002 -0.766 1.00 0.50 C ATOM 411 C PHE A 35 -2.886 -5.174 -1.385 1.00 0.56 C ATOM 412 O PHE A 35 -2.058 -5.950 -0.911 1.00 1.05 O ATOM 413 CB PHE A 35 -4.910 -6.365 -0.429 1.00 0.48 C ATOM 414 CG PHE A 35 -4.176 -7.103 0.660 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.208 -6.633 1.956 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.428 -8.241 0.382 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.517 -7.277 2.960 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.727 -8.885 1.385 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.775 -8.400 2.679 1.00 0.43 C ATOM 0 H PHE A 35 -5.690 -4.846 -2.304 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.174 -4.443 0.164 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.945 -6.213 -0.123 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.930 -6.982 -1.328 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.782 -5.748 2.188 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.394 -8.626 -0.627 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.559 -6.898 3.971 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.143 -9.765 1.158 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.232 -8.901 3.466 1.00 0.43 H new ATOM 429 N HIS A 36 -2.629 -4.437 -2.456 1.00 0.44 N ATOM 430 CA HIS A 36 -1.345 -4.513 -3.134 1.00 0.42 C ATOM 431 C HIS A 36 -0.354 -3.570 -2.465 1.00 0.39 C ATOM 432 O HIS A 36 -0.722 -2.821 -1.560 1.00 0.52 O ATOM 433 CB HIS A 36 -1.475 -4.160 -4.614 1.00 0.60 C ATOM 434 CG HIS A 36 -2.480 -4.976 -5.375 1.00 0.57 C ATOM 435 ND1 HIS A 36 -2.984 -6.180 -4.930 1.00 0.83 N ATOM 436 CD2 HIS A 36 -3.095 -4.733 -6.555 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.864 -6.637 -5.801 1.00 1.11 C ATOM 438 NE2 HIS A 36 -3.951 -5.779 -6.795 1.00 1.15 N ATOM 0 H HIS A 36 -3.291 -3.782 -2.872 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.984 -5.539 -3.062 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -1.745 -3.107 -4.699 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -0.500 -4.278 -5.087 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -2.941 -3.874 -7.191 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.419 -7.559 -5.713 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -4.556 -5.875 -7.611 1.00 1.15 H new ATOM 447 N CYS A 37 0.894 -3.609 -2.909 1.00 0.34 N ATOM 448 CA CYS A 37 1.922 -2.744 -2.357 1.00 0.37 C ATOM 449 C CYS A 37 1.580 -1.287 -2.626 1.00 0.45 C ATOM 450 O CYS A 37 1.353 -0.889 -3.771 1.00 0.49 O ATOM 451 CB CYS A 37 3.281 -3.083 -2.962 1.00 0.37 C ATOM 452 SG CYS A 37 4.677 -2.142 -2.261 1.00 0.76 S ATOM 0 H CYS A 37 1.217 -4.231 -3.650 1.00 0.34 H new ATOM 0 HA CYS A 37 1.969 -2.903 -1.280 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.471 -4.147 -2.824 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.241 -2.903 -4.036 1.00 0.37 H new ATOM 457 N MET A 38 1.538 -0.508 -1.558 1.00 0.50 N ATOM 458 CA MET A 38 1.228 0.908 -1.651 1.00 0.59 C ATOM 459 C MET A 38 2.392 1.687 -2.249 1.00 0.62 C ATOM 460 O MET A 38 2.230 2.828 -2.686 1.00 0.75 O ATOM 461 CB MET A 38 0.891 1.465 -0.266 1.00 0.71 C ATOM 462 CG MET A 38 -0.354 0.858 0.349 1.00 0.68 C ATOM 463 SD MET A 38 -1.848 1.232 -0.589 1.00 1.22 S ATOM 464 CE MET A 38 -3.047 0.249 0.302 1.00 0.92 C ATOM 0 H MET A 38 1.716 -0.836 -0.609 1.00 0.50 H new ATOM 0 HA MET A 38 0.365 1.021 -2.307 1.00 0.59 H new ATOM 0 HB2 MET A 38 1.736 1.292 0.401 1.00 0.71 H new ATOM 0 HB3 MET A 38 0.759 2.544 -0.341 1.00 0.71 H new ATOM 0 HG2 MET A 38 -0.232 -0.223 0.414 1.00 0.68 H new ATOM 0 HG3 MET A 38 -0.468 1.228 1.368 1.00 0.68 H new ATOM 0 HE1 MET A 38 -4.000 0.271 -0.226 1.00 0.92 H new ATOM 0 HE2 MET A 38 -2.694 -0.780 0.372 1.00 0.92 H new ATOM 0 HE3 MET A 38 -3.178 0.656 1.305 1.00 0.92 H new ATOM 474 N ALA A 39 3.568 1.070 -2.272 1.00 0.58 N ATOM 475 CA ALA A 39 4.765 1.757 -2.723 1.00 0.68 C ATOM 476 C ALA A 39 4.966 1.576 -4.214 1.00 0.70 C ATOM 477 O ALA A 39 5.138 2.558 -4.940 1.00 0.91 O ATOM 478 CB ALA A 39 5.977 1.289 -1.946 1.00 0.69 C ATOM 0 H ALA A 39 3.714 0.102 -1.985 1.00 0.58 H new ATOM 0 HA ALA A 39 4.636 2.823 -2.534 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.862 1.817 -2.300 1.00 0.69 H new ATOM 0 HB2 ALA A 39 5.831 1.496 -0.886 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.111 0.217 -2.092 1.00 0.69 H new ATOM 484 N CYS A 40 4.926 0.338 -4.689 1.00 0.62 N ATOM 485 CA CYS A 40 5.020 0.108 -6.111 1.00 0.68 C ATOM 486 C CYS A 40 3.647 -0.263 -6.660 1.00 0.75 C ATOM 487 O CYS A 40 2.850 0.618 -6.986 1.00 1.38 O ATOM 488 CB CYS A 40 6.089 -0.949 -6.458 1.00 0.67 C ATOM 489 SG CYS A 40 5.862 -2.603 -5.712 1.00 0.71 S ATOM 0 H CYS A 40 4.831 -0.502 -4.118 1.00 0.62 H new ATOM 0 HA CYS A 40 5.347 1.030 -6.591 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.119 -1.063 -7.542 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.062 -0.566 -6.151 1.00 0.67 H new ATOM 494 N ARG A 41 3.368 -1.560 -6.703 1.00 0.60 N ATOM 495 CA ARG A 41 2.055 -2.075 -7.094 1.00 0.61 C ATOM 496 C ARG A 41 2.092 -3.604 -7.163 1.00 0.53 C ATOM 497 O ARG A 41 1.308 -4.233 -7.871 1.00 0.68 O ATOM 498 CB ARG A 41 1.613 -1.488 -8.444 1.00 0.78 C ATOM 499 CG ARG A 41 0.138 -1.687 -8.762 1.00 1.14 C ATOM 500 CD ARG A 41 -0.750 -1.298 -7.590 1.00 1.17 C ATOM 501 NE ARG A 41 -0.540 0.084 -7.153 1.00 1.62 N ATOM 502 CZ ARG A 41 -1.456 0.804 -6.503 1.00 1.99 C ATOM 503 NH1 ARG A 41 -2.646 0.277 -6.239 1.00 2.00 N ATOM 504 NH2 ARG A 41 -1.176 2.045 -6.106 1.00 2.78 N ATOM 0 H ARG A 41 4.044 -2.287 -6.468 1.00 0.60 H new ATOM 0 HA ARG A 41 1.328 -1.771 -6.341 1.00 0.61 H new ATOM 0 HB2 ARG A 41 1.833 -0.421 -8.452 1.00 0.78 H new ATOM 0 HB3 ARG A 41 2.208 -1.942 -9.236 1.00 0.78 H new ATOM 0 HG2 ARG A 41 -0.129 -1.091 -9.634 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.040 -2.730 -9.022 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -1.795 -1.430 -7.872 1.00 1.17 H new ATOM 0 HD3 ARG A 41 -0.557 -1.972 -6.755 1.00 1.17 H new ATOM 0 HE ARG A 41 0.359 0.521 -7.357 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -2.858 -0.676 -6.533 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -3.348 0.826 -5.742 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -0.259 2.447 -6.299 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -1.879 2.592 -5.609 1.00 2.78 H new ATOM 518 N LYS A 42 3.014 -4.190 -6.415 1.00 0.43 N ATOM 519 CA LYS A 42 3.173 -5.638 -6.374 1.00 0.42 C ATOM 520 C LYS A 42 1.976 -6.278 -5.674 1.00 0.36 C ATOM 521 O LYS A 42 1.470 -5.744 -4.688 1.00 0.35 O ATOM 522 CB LYS A 42 4.483 -5.969 -5.644 1.00 0.46 C ATOM 523 CG LYS A 42 4.870 -7.440 -5.636 1.00 0.51 C ATOM 524 CD LYS A 42 6.332 -7.608 -5.237 1.00 1.00 C ATOM 525 CE LYS A 42 6.720 -9.065 -5.045 1.00 1.15 C ATOM 526 NZ LYS A 42 6.184 -9.626 -3.775 1.00 1.80 N ATOM 0 H LYS A 42 3.670 -3.681 -5.823 1.00 0.43 H new ATOM 0 HA LYS A 42 3.218 -6.039 -7.386 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.290 -5.401 -6.106 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.401 -5.626 -4.612 1.00 0.46 H new ATOM 0 HG2 LYS A 42 4.233 -7.986 -4.940 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.705 -7.870 -6.624 1.00 0.51 H new ATOM 0 HD2 LYS A 42 6.968 -7.164 -6.003 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.518 -7.061 -4.313 1.00 1.00 H new ATOM 0 HE2 LYS A 42 6.349 -9.652 -5.885 1.00 1.15 H new ATOM 0 HE3 LYS A 42 7.806 -9.154 -5.050 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 6.487 -10.616 -3.678 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 6.545 -9.073 -2.972 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 5.145 -9.582 -3.787 1.00 1.80 H new ATOM 540 N ALA A 43 1.508 -7.400 -6.204 1.00 0.41 N ATOM 541 CA ALA A 43 0.372 -8.104 -5.623 1.00 0.42 C ATOM 542 C ALA A 43 0.826 -8.954 -4.442 1.00 0.39 C ATOM 543 O ALA A 43 1.346 -10.060 -4.620 1.00 0.54 O ATOM 544 CB ALA A 43 -0.313 -8.965 -6.675 1.00 0.53 C ATOM 0 H ALA A 43 1.898 -7.843 -7.036 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.348 -7.370 -5.262 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -1.159 -9.484 -6.225 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.666 -8.332 -7.489 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.396 -9.696 -7.065 1.00 0.53 H new ATOM 550 N LEU A 44 0.635 -8.433 -3.240 1.00 0.35 N ATOM 551 CA LEU A 44 1.105 -9.090 -2.029 1.00 0.34 C ATOM 552 C LEU A 44 0.274 -10.314 -1.681 1.00 0.41 C ATOM 553 O LEU A 44 -0.943 -10.338 -1.868 1.00 0.47 O ATOM 554 CB LEU A 44 1.097 -8.123 -0.846 1.00 0.31 C ATOM 555 CG LEU A 44 2.360 -7.282 -0.676 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.584 -8.182 -0.620 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.495 -6.265 -1.795 1.00 0.27 C ATOM 0 H LEU A 44 0.153 -7.549 -3.076 1.00 0.35 H new ATOM 0 HA LEU A 44 2.126 -9.415 -2.229 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.246 -7.451 -0.954 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.937 -8.695 0.068 1.00 0.31 H new ATOM 0 HG LEU A 44 2.283 -6.735 0.263 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.479 -7.572 -0.499 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.494 -8.866 0.224 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.658 -8.754 -1.545 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.403 -5.681 -1.648 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.548 -6.783 -2.753 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.631 -5.601 -1.789 1.00 0.27 H new ATOM 569 N ASP A 45 0.947 -11.324 -1.159 1.00 0.47 N ATOM 570 CA ASP A 45 0.282 -12.508 -0.658 1.00 0.57 C ATOM 571 C ASP A 45 0.230 -12.435 0.861 1.00 0.55 C ATOM 572 O ASP A 45 1.013 -11.694 1.458 1.00 0.54 O ATOM 573 CB ASP A 45 1.016 -13.774 -1.113 1.00 0.71 C ATOM 574 CG ASP A 45 0.319 -15.040 -0.667 1.00 1.35 C ATOM 575 OD1 ASP A 45 -0.686 -15.421 -1.296 1.00 1.65 O ATOM 576 OD2 ASP A 45 0.779 -15.663 0.312 1.00 2.17 O ATOM 0 H ASP A 45 1.963 -11.345 -1.072 1.00 0.47 H new ATOM 0 HA ASP A 45 -0.732 -12.553 -1.056 1.00 0.57 H new ATOM 0 HB2 ASP A 45 1.098 -13.772 -2.200 1.00 0.71 H new ATOM 0 HB3 ASP A 45 2.031 -13.763 -0.717 1.00 0.71 H new ATOM 581 N SER A 46 -0.671 -13.183 1.477 1.00 0.66 N ATOM 582 CA SER A 46 -0.942 -13.064 2.909 1.00 0.71 C ATOM 583 C SER A 46 0.332 -13.088 3.766 1.00 0.65 C ATOM 584 O SER A 46 0.435 -12.352 4.755 1.00 0.73 O ATOM 585 CB SER A 46 -1.887 -14.188 3.330 1.00 0.90 C ATOM 586 OG SER A 46 -3.020 -14.231 2.476 1.00 1.58 O ATOM 0 H SER A 46 -1.236 -13.889 1.005 1.00 0.66 H new ATOM 0 HA SER A 46 -1.405 -12.092 3.079 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.363 -15.143 3.297 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.207 -14.035 4.361 1.00 0.90 H new ATOM 0 HG SER A 46 -3.615 -14.957 2.758 1.00 1.58 H new ATOM 592 N THR A 47 1.310 -13.903 3.388 1.00 0.63 N ATOM 593 CA THR A 47 2.506 -14.061 4.204 1.00 0.71 C ATOM 594 C THR A 47 3.704 -13.269 3.672 1.00 0.63 C ATOM 595 O THR A 47 4.770 -13.261 4.288 1.00 0.85 O ATOM 596 CB THR A 47 2.893 -15.545 4.324 1.00 0.89 C ATOM 597 OG1 THR A 47 3.037 -16.127 3.021 1.00 1.60 O ATOM 598 CG2 THR A 47 1.841 -16.314 5.113 1.00 1.71 C ATOM 0 H THR A 47 1.299 -14.458 2.532 1.00 0.63 H new ATOM 0 HA THR A 47 2.254 -13.660 5.186 1.00 0.71 H new ATOM 0 HB THR A 47 3.844 -15.606 4.853 1.00 0.89 H new ATOM 0 HG1 THR A 47 3.285 -17.071 3.110 1.00 1.60 H new ATOM 0 HG21 THR A 47 2.134 -17.361 5.186 1.00 1.71 H new ATOM 0 HG22 THR A 47 1.755 -15.891 6.114 1.00 1.71 H new ATOM 0 HG23 THR A 47 0.880 -16.241 4.605 1.00 1.71 H new ATOM 606 N THR A 48 3.540 -12.595 2.540 1.00 0.46 N ATOM 607 CA THR A 48 4.649 -11.855 1.950 1.00 0.43 C ATOM 608 C THR A 48 4.494 -10.345 2.127 1.00 0.33 C ATOM 609 O THR A 48 5.438 -9.589 1.889 1.00 0.36 O ATOM 610 CB THR A 48 4.826 -12.188 0.455 1.00 0.50 C ATOM 611 OG1 THR A 48 3.554 -12.207 -0.201 1.00 0.51 O ATOM 612 CG2 THR A 48 5.521 -13.532 0.277 1.00 0.66 C ATOM 0 H THR A 48 2.665 -12.545 2.019 1.00 0.46 H new ATOM 0 HA THR A 48 5.543 -12.171 2.487 1.00 0.43 H new ATOM 0 HB THR A 48 5.449 -11.415 0.006 1.00 0.50 H new ATOM 0 HG1 THR A 48 3.667 -12.511 -1.126 1.00 0.51 H new ATOM 0 HG21 THR A 48 5.635 -13.745 -0.786 1.00 0.66 H new ATOM 0 HG22 THR A 48 6.504 -13.499 0.747 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.923 -14.315 0.742 1.00 0.66 H new ATOM 620 N VAL A 49 3.311 -9.904 2.544 1.00 0.33 N ATOM 621 CA VAL A 49 3.081 -8.483 2.792 1.00 0.30 C ATOM 622 C VAL A 49 3.751 -8.038 4.085 1.00 0.30 C ATOM 623 O VAL A 49 3.674 -8.721 5.110 1.00 0.36 O ATOM 624 CB VAL A 49 1.573 -8.123 2.826 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.767 -9.186 3.559 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.354 -6.767 3.478 1.00 0.51 C ATOM 0 H VAL A 49 2.503 -10.503 2.716 1.00 0.33 H new ATOM 0 HA VAL A 49 3.529 -7.948 1.955 1.00 0.30 H new ATOM 0 HB VAL A 49 1.226 -8.078 1.794 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.286 -8.904 3.565 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.883 -10.144 3.053 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.126 -9.272 4.585 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.289 -6.537 3.490 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.732 -6.789 4.500 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.884 -6.001 2.912 1.00 0.51 H new ATOM 636 N ALA A 50 4.423 -6.901 4.016 1.00 0.29 N ATOM 637 CA ALA A 50 5.068 -6.317 5.177 1.00 0.34 C ATOM 638 C ALA A 50 4.356 -5.039 5.587 1.00 0.34 C ATOM 639 O ALA A 50 4.427 -4.024 4.893 1.00 0.36 O ATOM 640 CB ALA A 50 6.536 -6.041 4.881 1.00 0.38 C ATOM 0 H ALA A 50 4.536 -6.360 3.158 1.00 0.29 H new ATOM 0 HA ALA A 50 5.010 -7.024 6.004 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.008 -5.603 5.760 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.038 -6.975 4.627 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.614 -5.348 4.044 1.00 0.38 H new ATOM 646 N ALA A 51 3.651 -5.101 6.704 1.00 0.39 N ATOM 647 CA ALA A 51 2.947 -3.946 7.230 1.00 0.42 C ATOM 648 C ALA A 51 3.644 -3.425 8.477 1.00 0.48 C ATOM 649 O ALA A 51 3.893 -4.176 9.423 1.00 0.68 O ATOM 650 CB ALA A 51 1.498 -4.296 7.529 1.00 0.54 C ATOM 0 H ALA A 51 3.551 -5.946 7.267 1.00 0.39 H new ATOM 0 HA ALA A 51 2.958 -3.159 6.476 1.00 0.42 H new ATOM 0 HB1 ALA A 51 0.985 -3.418 7.923 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.006 -4.623 6.613 1.00 0.54 H new ATOM 0 HB3 ALA A 51 1.462 -5.098 8.266 1.00 0.54 H new ATOM 656 N HIS A 52 3.970 -2.144 8.478 1.00 0.56 N ATOM 657 CA HIS A 52 4.683 -1.542 9.594 1.00 0.64 C ATOM 658 C HIS A 52 3.941 -0.314 10.096 1.00 0.68 C ATOM 659 O HIS A 52 3.795 0.669 9.368 1.00 0.71 O ATOM 660 CB HIS A 52 6.115 -1.170 9.181 1.00 0.74 C ATOM 661 CG HIS A 52 6.951 -0.613 10.296 1.00 0.93 C ATOM 662 ND1 HIS A 52 7.677 0.553 10.182 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.187 -1.075 11.547 1.00 1.28 C ATOM 664 CE1 HIS A 52 8.319 0.784 11.313 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.039 -0.186 12.160 1.00 1.32 N ATOM 0 H HIS A 52 3.753 -1.499 7.718 1.00 0.56 H new ATOM 0 HA HIS A 52 4.736 -2.271 10.403 1.00 0.64 H new ATOM 0 HB2 HIS A 52 6.607 -2.056 8.780 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.070 -0.438 8.375 1.00 0.74 H new ATOM 0 HD1 HIS A 52 7.713 1.146 9.353 1.00 1.45 H new ATOM 0 HD2 HIS A 52 6.781 -1.976 11.983 1.00 1.28 H new ATOM 0 HE1 HIS A 52 8.965 1.627 11.511 1.00 1.49 H new ATOM 674 N GLU A 53 3.453 -0.404 11.334 1.00 0.82 N ATOM 675 CA GLU A 53 2.777 0.699 12.027 1.00 0.97 C ATOM 676 C GLU A 53 1.381 0.954 11.462 1.00 0.94 C ATOM 677 O GLU A 53 0.396 0.948 12.199 1.00 1.26 O ATOM 678 CB GLU A 53 3.613 1.989 11.980 1.00 1.10 C ATOM 679 CG GLU A 53 5.036 1.822 12.494 1.00 1.47 C ATOM 680 CD GLU A 53 5.092 1.331 13.922 1.00 1.74 C ATOM 681 OE1 GLU A 53 4.881 0.121 14.147 1.00 2.36 O ATOM 682 OE2 GLU A 53 5.361 2.150 14.823 1.00 2.26 O ATOM 0 H GLU A 53 3.516 -1.255 11.893 1.00 0.82 H new ATOM 0 HA GLU A 53 2.669 0.396 13.068 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.649 2.350 10.952 1.00 1.10 H new ATOM 0 HB3 GLU A 53 3.112 2.756 12.570 1.00 1.10 H new ATOM 0 HG2 GLU A 53 5.568 1.120 11.853 1.00 1.47 H new ATOM 0 HG3 GLU A 53 5.557 2.777 12.423 1.00 1.47 H new ATOM 689 N SER A 54 1.306 1.170 10.157 1.00 0.83 N ATOM 690 CA SER A 54 0.047 1.492 9.499 1.00 0.94 C ATOM 691 C SER A 54 0.135 1.217 7.993 1.00 0.85 C ATOM 692 O SER A 54 -0.875 0.933 7.347 1.00 1.06 O ATOM 693 CB SER A 54 -0.308 2.963 9.756 1.00 1.17 C ATOM 694 OG SER A 54 -1.606 3.284 9.283 1.00 1.85 O ATOM 0 H SER A 54 2.108 1.128 9.528 1.00 0.83 H new ATOM 0 HA SER A 54 -0.738 0.858 9.912 1.00 0.94 H new ATOM 0 HB2 SER A 54 -0.250 3.169 10.825 1.00 1.17 H new ATOM 0 HB3 SER A 54 0.425 3.604 9.267 1.00 1.17 H new ATOM 0 HG SER A 54 -1.797 4.228 9.466 1.00 1.85 H new ATOM 700 N GLU A 55 1.345 1.281 7.444 1.00 0.70 N ATOM 701 CA GLU A 55 1.554 1.113 6.009 1.00 0.72 C ATOM 702 C GLU A 55 1.813 -0.346 5.645 1.00 0.62 C ATOM 703 O GLU A 55 2.353 -1.105 6.446 1.00 0.87 O ATOM 704 CB GLU A 55 2.730 1.969 5.551 1.00 0.88 C ATOM 705 CG GLU A 55 2.456 3.463 5.601 1.00 1.09 C ATOM 706 CD GLU A 55 1.462 3.911 4.547 1.00 1.79 C ATOM 707 OE1 GLU A 55 1.881 4.163 3.394 1.00 2.34 O ATOM 708 OE2 GLU A 55 0.263 4.033 4.866 1.00 2.50 O ATOM 0 H GLU A 55 2.200 1.449 7.975 1.00 0.70 H new ATOM 0 HA GLU A 55 0.643 1.432 5.502 1.00 0.72 H new ATOM 0 HB2 GLU A 55 3.595 1.746 6.176 1.00 0.88 H new ATOM 0 HB3 GLU A 55 2.994 1.691 4.531 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.076 3.726 6.588 1.00 1.09 H new ATOM 0 HG3 GLU A 55 3.392 4.005 5.465 1.00 1.09 H new ATOM 715 N ILE A 56 1.437 -0.717 4.428 1.00 0.51 N ATOM 716 CA ILE A 56 1.625 -2.077 3.923 1.00 0.40 C ATOM 717 C ILE A 56 2.339 -2.041 2.571 1.00 0.36 C ATOM 718 O ILE A 56 1.909 -1.331 1.659 1.00 0.42 O ATOM 719 CB ILE A 56 0.264 -2.826 3.798 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.218 -3.704 2.539 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.893 -1.841 3.801 1.00 0.59 C ATOM 722 CD1 ILE A 56 -1.102 -4.419 2.329 1.00 0.51 C ATOM 0 H ILE A 56 0.993 -0.086 3.761 1.00 0.51 H new ATOM 0 HA ILE A 56 2.242 -2.622 4.637 1.00 0.40 H new ATOM 0 HB ILE A 56 0.168 -3.480 4.664 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.424 -3.082 1.668 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.015 -4.445 2.597 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.834 -2.384 3.713 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.887 -1.275 4.733 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.790 -1.156 2.960 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -1.051 -5.017 1.419 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.303 -5.070 3.180 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.903 -3.685 2.236 1.00 0.51 H new ATOM 734 N TYR A 57 3.437 -2.787 2.449 1.00 0.30 N ATOM 735 CA TYR A 57 4.196 -2.817 1.200 1.00 0.31 C ATOM 736 C TYR A 57 4.712 -4.213 0.902 1.00 0.25 C ATOM 737 O TYR A 57 4.569 -5.135 1.710 1.00 0.25 O ATOM 738 CB TYR A 57 5.411 -1.876 1.242 1.00 0.39 C ATOM 739 CG TYR A 57 5.134 -0.465 1.705 1.00 0.42 C ATOM 740 CD1 TYR A 57 4.361 0.404 0.949 1.00 1.06 C ATOM 741 CD2 TYR A 57 5.662 -0.007 2.898 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.120 1.697 1.375 1.00 1.11 C ATOM 743 CE2 TYR A 57 5.432 1.281 3.332 1.00 1.17 C ATOM 744 CZ TYR A 57 4.659 2.132 2.568 1.00 0.63 C ATOM 745 OH TYR A 57 4.432 3.422 2.995 1.00 0.76 O ATOM 0 H TYR A 57 3.817 -3.373 3.192 1.00 0.30 H new ATOM 0 HA TYR A 57 3.504 -2.492 0.423 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.163 -2.313 1.899 1.00 0.39 H new ATOM 0 HB3 TYR A 57 5.847 -1.832 0.244 1.00 0.39 H new ATOM 0 HD1 TYR A 57 3.941 0.065 0.013 1.00 1.06 H new ATOM 0 HD2 TYR A 57 6.265 -0.670 3.500 1.00 1.12 H new ATOM 0 HE1 TYR A 57 3.514 2.362 0.778 1.00 1.11 H new ATOM 0 HE2 TYR A 57 5.855 1.623 4.265 1.00 1.17 H new ATOM 0 HH TYR A 57 3.471 3.613 2.964 1.00 0.76 H new ATOM 755 N CYS A 58 5.310 -4.348 -0.272 1.00 0.26 N ATOM 756 CA CYS A 58 6.030 -5.551 -0.629 1.00 0.27 C ATOM 757 C CYS A 58 7.404 -5.514 0.035 1.00 0.28 C ATOM 758 O CYS A 58 7.859 -4.454 0.474 1.00 0.35 O ATOM 759 CB CYS A 58 6.161 -5.673 -2.156 1.00 0.46 C ATOM 760 SG CYS A 58 7.415 -4.590 -2.922 1.00 0.91 S ATOM 0 H CYS A 58 5.308 -3.630 -0.996 1.00 0.26 H new ATOM 0 HA CYS A 58 5.481 -6.425 -0.278 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.400 -6.708 -2.402 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.193 -5.454 -2.606 1.00 0.46 H new ATOM 765 N LYS A 59 8.064 -6.665 0.107 1.00 0.34 N ATOM 766 CA LYS A 59 9.354 -6.756 0.784 1.00 0.41 C ATOM 767 C LYS A 59 10.445 -6.026 0.005 1.00 0.41 C ATOM 768 O LYS A 59 11.529 -5.777 0.530 1.00 0.48 O ATOM 769 CB LYS A 59 9.752 -8.218 1.006 1.00 0.55 C ATOM 770 CG LYS A 59 8.806 -8.961 1.935 1.00 0.64 C ATOM 771 CD LYS A 59 9.324 -10.347 2.282 1.00 0.87 C ATOM 772 CE LYS A 59 8.384 -11.061 3.240 1.00 1.30 C ATOM 773 NZ LYS A 59 8.933 -12.372 3.671 1.00 1.96 N ATOM 0 H LYS A 59 7.731 -7.543 -0.292 1.00 0.34 H new ATOM 0 HA LYS A 59 9.248 -6.271 1.754 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.783 -8.730 0.044 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.760 -8.255 1.419 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.669 -8.385 2.850 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.827 -9.047 1.463 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.435 -10.935 1.371 1.00 0.87 H new ATOM 0 HD3 LYS A 59 10.314 -10.266 2.732 1.00 0.87 H new ATOM 0 HE2 LYS A 59 8.210 -10.434 4.114 1.00 1.30 H new ATOM 0 HE3 LYS A 59 7.418 -11.211 2.758 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 8.265 -12.830 4.323 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.076 -12.979 2.839 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 9.843 -12.226 4.153 1.00 1.96 H new ATOM 787 N VAL A 60 10.147 -5.669 -1.240 1.00 0.44 N ATOM 788 CA VAL A 60 11.093 -4.938 -2.066 1.00 0.52 C ATOM 789 C VAL A 60 11.149 -3.482 -1.619 1.00 0.48 C ATOM 790 O VAL A 60 12.222 -2.954 -1.319 1.00 0.52 O ATOM 791 CB VAL A 60 10.716 -5.005 -3.562 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.735 -4.262 -4.414 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.585 -6.450 -4.017 1.00 0.78 C ATOM 0 H VAL A 60 9.258 -5.875 -1.696 1.00 0.44 H new ATOM 0 HA VAL A 60 12.071 -5.404 -1.944 1.00 0.52 H new ATOM 0 HB VAL A 60 9.750 -4.516 -3.690 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.447 -4.324 -5.463 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.771 -3.216 -4.109 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.718 -4.713 -4.281 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.319 -6.476 -5.074 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.534 -6.966 -3.869 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.808 -6.946 -3.435 1.00 0.78 H new ATOM 803 N CYS A 61 9.980 -2.849 -1.545 1.00 0.44 N ATOM 804 CA CYS A 61 9.886 -1.461 -1.113 1.00 0.46 C ATOM 805 C CYS A 61 10.174 -1.338 0.381 1.00 0.43 C ATOM 806 O CYS A 61 10.733 -0.336 0.836 1.00 0.49 O ATOM 807 CB CYS A 61 8.505 -0.896 -1.433 1.00 0.49 C ATOM 808 SG CYS A 61 8.073 -0.954 -3.202 1.00 0.64 S ATOM 0 H CYS A 61 9.085 -3.278 -1.780 1.00 0.44 H new ATOM 0 HA CYS A 61 10.635 -0.884 -1.656 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.756 -1.452 -0.868 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.459 0.138 -1.092 1.00 0.49 H new ATOM 813 N TYR A 62 9.799 -2.366 1.130 1.00 0.38 N ATOM 814 CA TYR A 62 10.024 -2.395 2.569 1.00 0.42 C ATOM 815 C TYR A 62 11.517 -2.284 2.875 1.00 0.48 C ATOM 816 O TYR A 62 11.945 -1.401 3.618 1.00 0.55 O ATOM 817 CB TYR A 62 9.455 -3.691 3.149 1.00 0.46 C ATOM 818 CG TYR A 62 9.243 -3.670 4.644 1.00 0.54 C ATOM 819 CD1 TYR A 62 8.131 -3.045 5.192 1.00 0.60 C ATOM 820 CD2 TYR A 62 10.139 -4.292 5.505 1.00 0.65 C ATOM 821 CE1 TYR A 62 7.919 -3.036 6.556 1.00 0.73 C ATOM 822 CE2 TYR A 62 9.929 -4.292 6.871 1.00 0.77 C ATOM 823 CZ TYR A 62 8.819 -3.662 7.390 1.00 0.80 C ATOM 824 OH TYR A 62 8.596 -3.672 8.748 1.00 0.94 O ATOM 0 H TYR A 62 9.335 -3.196 0.762 1.00 0.38 H new ATOM 0 HA TYR A 62 9.517 -1.546 3.028 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.503 -3.904 2.663 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.129 -4.511 2.902 1.00 0.46 H new ATOM 0 HD1 TYR A 62 7.420 -2.558 4.541 1.00 0.60 H new ATOM 0 HD2 TYR A 62 11.012 -4.783 5.101 1.00 0.65 H new ATOM 0 HE1 TYR A 62 7.052 -2.541 6.967 1.00 0.73 H new ATOM 0 HE2 TYR A 62 10.631 -4.783 7.528 1.00 0.77 H new ATOM 0 HH TYR A 62 9.322 -4.155 9.195 1.00 0.94 H new ATOM 834 N GLY A 63 12.308 -3.161 2.265 1.00 0.51 N ATOM 835 CA GLY A 63 13.747 -3.132 2.467 1.00 0.62 C ATOM 836 C GLY A 63 14.409 -1.996 1.710 1.00 0.64 C ATOM 837 O GLY A 63 15.564 -1.664 1.954 1.00 0.80 O ATOM 0 H GLY A 63 11.979 -3.892 1.634 1.00 0.51 H new ATOM 0 HA2 GLY A 63 13.961 -3.031 3.531 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.177 -4.080 2.144 1.00 0.62 H new ATOM 841 N ARG A 64 13.669 -1.408 0.779 1.00 0.60 N ATOM 842 CA ARG A 64 14.147 -0.263 0.017 1.00 0.68 C ATOM 843 C ARG A 64 14.172 0.981 0.897 1.00 0.71 C ATOM 844 O ARG A 64 15.182 1.677 0.980 1.00 0.84 O ATOM 845 CB ARG A 64 13.238 -0.030 -1.191 1.00 0.73 C ATOM 846 CG ARG A 64 13.652 1.130 -2.078 1.00 1.17 C ATOM 847 CD ARG A 64 12.624 1.366 -3.172 1.00 1.29 C ATOM 848 NE ARG A 64 13.035 2.414 -4.102 1.00 1.76 N ATOM 849 CZ ARG A 64 12.213 3.010 -4.963 1.00 2.22 C ATOM 850 NH1 ARG A 64 10.923 2.689 -4.994 1.00 2.24 N ATOM 851 NH2 ARG A 64 12.683 3.937 -5.788 1.00 3.11 N ATOM 0 H ARG A 64 12.726 -1.709 0.532 1.00 0.60 H new ATOM 0 HA ARG A 64 15.160 -0.467 -0.331 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.214 -0.939 -1.792 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.222 0.145 -0.837 1.00 0.73 H new ATOM 0 HG2 ARG A 64 13.763 2.032 -1.476 1.00 1.17 H new ATOM 0 HG3 ARG A 64 14.624 0.923 -2.525 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.462 0.439 -3.722 1.00 1.29 H new ATOM 0 HD3 ARG A 64 11.671 1.639 -2.719 1.00 1.29 H new ATOM 0 HE ARG A 64 14.012 2.707 -4.091 1.00 1.76 H new ATOM 0 HH11 ARG A 64 10.558 1.982 -4.356 1.00 2.24 H new ATOM 0 HH12 ARG A 64 10.299 3.150 -5.656 1.00 2.24 H new ATOM 0 HH21 ARG A 64 13.671 4.190 -5.761 1.00 3.11 H new ATOM 0 HH22 ARG A 64 12.057 4.396 -6.449 1.00 3.11 H new ATOM 865 N ARG A 65 13.052 1.245 1.561 1.00 0.67 N ATOM 866 CA ARG A 65 12.929 2.419 2.409 1.00 0.77 C ATOM 867 C ARG A 65 13.673 2.223 3.725 1.00 0.83 C ATOM 868 O ARG A 65 14.406 3.109 4.169 1.00 0.97 O ATOM 869 CB ARG A 65 11.455 2.731 2.675 1.00 0.84 C ATOM 870 CG ARG A 65 11.239 3.957 3.548 1.00 1.33 C ATOM 871 CD ARG A 65 9.762 4.286 3.697 1.00 1.31 C ATOM 872 NE ARG A 65 9.139 4.569 2.406 1.00 1.86 N ATOM 873 CZ ARG A 65 7.823 4.605 2.200 1.00 2.08 C ATOM 874 NH1 ARG A 65 6.985 4.393 3.207 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.352 4.848 0.980 1.00 2.98 N ATOM 0 H ARG A 65 12.217 0.660 1.527 1.00 0.67 H new ATOM 0 HA ARG A 65 13.379 3.263 1.886 1.00 0.77 H new ATOM 0 HB2 ARG A 65 10.946 2.880 1.722 1.00 0.84 H new ATOM 0 HB3 ARG A 65 10.991 1.869 3.153 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.675 3.785 4.532 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.760 4.810 3.113 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.249 3.450 4.173 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.646 5.148 4.354 1.00 1.31 H new ATOM 0 HE ARG A 65 9.751 4.751 1.611 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.348 4.202 4.141 1.00 1.79 H new ATOM 0 HH12 ARG A 65 5.978 4.421 3.047 1.00 1.79 H new ATOM 0 HH21 ARG A 65 7.998 5.006 0.206 1.00 2.98 H new ATOM 0 HH22 ARG A 65 6.345 4.876 0.818 1.00 2.98 H new ATOM 889 N TYR A 66 13.501 1.056 4.335 1.00 0.82 N ATOM 890 CA TYR A 66 14.097 0.783 5.637 1.00 0.96 C ATOM 891 C TYR A 66 15.501 0.200 5.499 1.00 1.07 C ATOM 892 O TYR A 66 16.033 -0.392 6.440 1.00 1.35 O ATOM 893 CB TYR A 66 13.212 -0.174 6.441 1.00 1.04 C ATOM 894 CG TYR A 66 11.875 0.413 6.835 1.00 1.07 C ATOM 895 CD1 TYR A 66 11.738 1.139 8.011 1.00 1.59 C ATOM 896 CD2 TYR A 66 10.750 0.238 6.037 1.00 1.43 C ATOM 897 CE1 TYR A 66 10.520 1.672 8.381 1.00 1.71 C ATOM 898 CE2 TYR A 66 9.528 0.773 6.401 1.00 1.50 C ATOM 899 CZ TYR A 66 9.421 1.489 7.575 1.00 1.32 C ATOM 900 OH TYR A 66 8.204 2.018 7.948 1.00 1.50 O ATOM 0 H TYR A 66 12.955 0.285 3.950 1.00 0.82 H new ATOM 0 HA TYR A 66 14.175 1.732 6.168 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.043 -1.077 5.854 1.00 1.04 H new ATOM 0 HB3 TYR A 66 13.745 -0.476 7.343 1.00 1.04 H new ATOM 0 HD1 TYR A 66 12.599 1.289 8.646 1.00 1.59 H new ATOM 0 HD2 TYR A 66 10.832 -0.324 5.119 1.00 1.43 H new ATOM 0 HE1 TYR A 66 10.430 2.231 9.301 1.00 1.71 H new ATOM 0 HE2 TYR A 66 8.663 0.631 5.770 1.00 1.50 H new ATOM 0 HH TYR A 66 7.531 1.800 7.270 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.512 -2.571 -3.518 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.151 1.337 -2.621 1.00 0.42 ZN