USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 484 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 Single : A 18 CYS SG : rot 150:sc= -1.02 USER MOD Single : A 21 LYS NZ :NH3+ -147:sc= 0.107 (180deg=-0.131) USER MOD Single : A 22 ASN : amide:sc= -0.4 K(o=-0.4,f=-1.1) USER MOD Single : A 25 MET CE :methyl -131:sc= -1.39 (180deg=-2!) USER MOD Single : A 27 SER OG : rot 140:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 34:sc= 0.0496 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 50 THR OG1 : rot -22:sc= -0.706 USER MOD Single : A 51 SER OG : rot 180:sc= 0.306 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.914 USER MOD Single : A 59 CYS SG : rot 24:sc= -1.27! USER MOD Single : A 64 MET CE :methyl -152:sc=-0.00797 (180deg=-0.69) USER MOD Single : A 66 SER OG : rot 180:sc= -0.16 USER MOD Single : A 68 LYS NZ :NH3+ 167:sc= -0.0339 (180deg=-0.22) USER MOD Single : A 69 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0202) USER MOD Single : A 71 LYS NZ :NH3+ 130:sc= 0.0607 (180deg=-0.39) USER MOD Single : A 73 SER OG : rot 120:sc= 0.773 USER MOD Single : A 83 ASN : amide:sc= -0.0356 X(o=-0.036,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 29 N ILE A 17 -9.880 6.487 3.925 1.00 0.70 N ATOM 30 CA ILE A 17 -10.843 6.119 2.898 1.00 0.64 C ATOM 31 C ILE A 17 -11.279 4.669 3.088 1.00 0.57 C ATOM 32 O ILE A 17 -12.441 4.321 2.880 1.00 0.57 O ATOM 33 CB ILE A 17 -10.282 6.328 1.468 1.00 0.65 C ATOM 34 CG1 ILE A 17 -10.126 7.821 1.169 1.00 0.74 C ATOM 35 CG2 ILE A 17 -11.184 5.681 0.423 1.00 0.65 C ATOM 36 CD1 ILE A 17 -9.004 8.495 1.921 1.00 0.80 C ATOM 0 HA ILE A 17 -11.706 6.777 3.006 1.00 0.64 H new ATOM 0 HB ILE A 17 -9.304 5.850 1.420 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -9.958 7.949 0.100 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -11.062 8.326 1.408 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -10.765 5.844 -0.570 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -11.255 4.611 0.616 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -12.178 6.125 0.475 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -8.966 9.550 1.649 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -9.178 8.403 2.993 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -8.057 8.020 1.665 1.00 0.80 H new ATOM 48 N CYS A 18 -10.342 3.842 3.534 1.00 0.55 N ATOM 49 CA CYS A 18 -10.618 2.437 3.799 1.00 0.51 C ATOM 50 C CYS A 18 -11.577 2.314 4.976 1.00 0.53 C ATOM 51 O CYS A 18 -12.554 1.566 4.935 1.00 0.51 O ATOM 52 CB CYS A 18 -9.313 1.702 4.116 1.00 0.52 C ATOM 53 SG CYS A 18 -7.981 2.028 2.935 1.00 1.35 S ATOM 0 H CYS A 18 -9.379 4.123 3.720 1.00 0.55 H new ATOM 0 HA CYS A 18 -11.074 1.990 2.916 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.979 1.989 5.113 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -9.508 0.630 4.141 1.00 0.52 H new ATOM 0 HG CYS A 18 -6.834 1.941 3.540 1.00 1.35 H new ATOM 59 N LEU A 19 -11.290 3.092 6.007 1.00 0.58 N ATOM 60 CA LEU A 19 -12.086 3.117 7.221 1.00 0.63 C ATOM 61 C LEU A 19 -13.499 3.561 6.909 1.00 0.63 C ATOM 62 O LEU A 19 -14.478 2.961 7.353 1.00 0.63 O ATOM 63 CB LEU A 19 -11.461 4.098 8.200 1.00 0.72 C ATOM 64 CG LEU A 19 -12.104 4.164 9.586 1.00 0.83 C ATOM 65 CD1 LEU A 19 -11.959 2.839 10.316 1.00 1.14 C ATOM 66 CD2 LEU A 19 -11.487 5.294 10.393 1.00 1.16 C ATOM 0 H LEU A 19 -10.493 3.728 6.024 1.00 0.58 H new ATOM 0 HA LEU A 19 -12.114 2.117 7.653 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -10.409 3.839 8.321 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -11.495 5.094 7.758 1.00 0.72 H new ATOM 0 HG LEU A 19 -13.169 4.362 9.465 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -12.424 2.912 11.299 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -12.447 2.052 9.741 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -10.902 2.601 10.432 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -11.951 5.333 11.378 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -10.417 5.120 10.503 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -11.650 6.240 9.877 1.00 1.16 H new ATOM 78 N ARG A 20 -13.583 4.629 6.137 1.00 0.64 N ATOM 79 CA ARG A 20 -14.854 5.240 5.778 1.00 0.65 C ATOM 80 C ARG A 20 -15.726 4.278 4.982 1.00 0.58 C ATOM 81 O ARG A 20 -16.947 4.260 5.134 1.00 0.60 O ATOM 82 CB ARG A 20 -14.597 6.493 4.948 1.00 0.69 C ATOM 83 CG ARG A 20 -15.717 7.507 5.018 1.00 0.82 C ATOM 84 CD ARG A 20 -15.778 8.160 6.390 1.00 1.37 C ATOM 85 NE ARG A 20 -14.475 8.674 6.814 1.00 2.06 N ATOM 86 CZ ARG A 20 -14.217 9.117 8.046 1.00 2.90 C ATOM 87 NH1 ARG A 20 -15.179 9.134 8.963 1.00 3.23 N ATOM 88 NH2 ARG A 20 -12.999 9.538 8.365 1.00 3.84 N ATOM 0 H ARG A 20 -12.770 5.100 5.739 1.00 0.64 H new ATOM 0 HA ARG A 20 -15.380 5.497 6.697 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -13.673 6.961 5.288 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -14.444 6.205 3.908 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -15.569 8.271 4.254 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -16.667 7.019 4.801 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -16.500 8.976 6.371 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -16.136 7.435 7.121 1.00 1.37 H new ATOM 0 HE ARG A 20 -13.720 8.695 6.128 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -16.116 8.808 8.725 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -14.980 9.473 9.904 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -12.255 9.524 7.667 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -12.807 9.876 9.308 1.00 3.84 H new ATOM 102 N LYS A 21 -15.087 3.476 4.137 1.00 0.51 N ATOM 103 CA LYS A 21 -15.787 2.515 3.288 1.00 0.46 C ATOM 104 C LYS A 21 -16.285 1.318 4.088 1.00 0.45 C ATOM 105 O LYS A 21 -16.795 0.352 3.520 1.00 0.44 O ATOM 106 CB LYS A 21 -14.865 2.040 2.170 1.00 0.41 C ATOM 107 CG LYS A 21 -14.708 3.048 1.048 1.00 0.52 C ATOM 108 CD LYS A 21 -16.046 3.414 0.442 1.00 0.72 C ATOM 109 CE LYS A 21 -16.625 2.271 -0.372 1.00 0.72 C ATOM 110 NZ LYS A 21 -15.861 2.033 -1.624 1.00 1.10 N ATOM 0 H LYS A 21 -14.074 3.472 4.020 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.654 3.018 2.860 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.883 1.818 2.589 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -15.254 1.108 1.759 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.222 3.946 1.429 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -14.058 2.637 0.276 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -16.743 3.685 1.235 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -15.930 4.291 -0.194 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -16.626 1.362 0.230 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -17.664 2.492 -0.618 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -16.509 1.707 -2.369 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -15.404 2.917 -1.925 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -15.135 1.308 -1.455 1.00 1.10 H new ATOM 124 N ASN A 22 -16.122 1.398 5.403 1.00 0.48 N ATOM 125 CA ASN A 22 -16.543 0.343 6.320 1.00 0.50 C ATOM 126 C ASN A 22 -15.698 -0.910 6.108 1.00 0.42 C ATOM 127 O ASN A 22 -16.155 -2.041 6.290 1.00 0.49 O ATOM 128 CB ASN A 22 -18.039 0.035 6.152 1.00 0.59 C ATOM 129 CG ASN A 22 -18.576 -0.905 7.217 1.00 1.08 C ATOM 130 OD1 ASN A 22 -18.119 -0.896 8.360 1.00 1.55 O ATOM 131 ND2 ASN A 22 -19.545 -1.730 6.848 1.00 1.92 N ATOM 0 H ASN A 22 -15.693 2.199 5.866 1.00 0.48 H new ATOM 0 HA ASN A 22 -16.390 0.691 7.341 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -18.602 0.968 6.182 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.205 -0.406 5.169 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -19.939 -2.388 7.521 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -19.897 -1.707 5.891 1.00 1.92 H new ATOM 138 N TRP A 23 -14.460 -0.700 5.706 1.00 0.35 N ATOM 139 CA TRP A 23 -13.517 -1.789 5.557 1.00 0.29 C ATOM 140 C TRP A 23 -12.669 -1.895 6.816 1.00 0.34 C ATOM 141 O TRP A 23 -12.576 -0.935 7.585 1.00 0.40 O ATOM 142 CB TRP A 23 -12.605 -1.563 4.347 1.00 0.26 C ATOM 143 CG TRP A 23 -13.311 -1.516 3.025 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.486 -2.120 2.679 1.00 0.25 C ATOM 145 CD2 TRP A 23 -12.852 -0.835 1.858 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.785 -1.848 1.361 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.791 -1.060 0.837 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.733 -0.052 1.587 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.634 -0.527 -0.444 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.580 0.477 0.325 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.525 0.236 -0.678 1.00 0.31 C ATOM 0 H TRP A 23 -14.083 0.219 5.476 1.00 0.35 H new ATOM 0 HA TRP A 23 -14.075 -2.712 5.401 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -12.065 -0.627 4.487 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.861 -2.359 4.317 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -15.092 -2.722 3.340 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.609 -2.178 0.858 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -10.997 0.137 2.354 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.362 -0.711 -1.221 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -10.717 1.088 0.106 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.375 0.662 -1.659 1.00 0.31 H new ATOM 162 N PRO A 24 -12.060 -3.061 7.061 1.00 0.34 N ATOM 163 CA PRO A 24 -11.113 -3.233 8.165 1.00 0.40 C ATOM 164 C PRO A 24 -9.801 -2.496 7.898 1.00 0.39 C ATOM 165 O PRO A 24 -9.692 -1.737 6.933 1.00 0.41 O ATOM 166 CB PRO A 24 -10.885 -4.744 8.204 1.00 0.43 C ATOM 167 CG PRO A 24 -11.163 -5.202 6.818 1.00 0.44 C ATOM 168 CD PRO A 24 -12.252 -4.307 6.297 1.00 0.34 C ATOM 0 HA PRO A 24 -11.489 -2.828 9.105 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -9.864 -4.983 8.503 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.549 -5.227 8.921 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.270 -5.132 6.197 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.477 -6.246 6.808 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.157 -4.140 5.224 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.240 -4.735 6.467 1.00 0.34 H new ATOM 176 N MET A 25 -8.800 -2.716 8.739 1.00 0.47 N ATOM 177 CA MET A 25 -7.506 -2.093 8.549 1.00 0.47 C ATOM 178 C MET A 25 -6.750 -2.791 7.427 1.00 0.38 C ATOM 179 O MET A 25 -6.791 -4.018 7.318 1.00 0.44 O ATOM 180 CB MET A 25 -6.712 -2.168 9.847 1.00 0.61 C ATOM 181 CG MET A 25 -7.402 -1.498 11.024 1.00 0.70 C ATOM 182 SD MET A 25 -7.350 0.309 10.955 1.00 0.90 S ATOM 183 CE MET A 25 -8.833 0.686 10.018 1.00 1.00 C ATOM 0 H MET A 25 -8.863 -3.321 9.558 1.00 0.47 H new ATOM 0 HA MET A 25 -7.645 -1.047 8.275 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.530 -3.215 10.091 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.738 -1.702 9.695 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.442 -1.823 11.059 1.00 0.70 H new ATOM 0 HG3 MET A 25 -6.932 -1.832 11.949 1.00 0.70 H new ATOM 0 HE1 MET A 25 -8.590 1.384 9.217 1.00 1.00 H new ATOM 0 HE2 MET A 25 -9.236 -0.232 9.590 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.576 1.135 10.677 1.00 1.00 H new ATOM 193 N PRO A 26 -6.066 -2.025 6.566 1.00 0.32 N ATOM 194 CA PRO A 26 -5.320 -2.586 5.443 1.00 0.25 C ATOM 195 C PRO A 26 -4.047 -3.295 5.886 1.00 0.23 C ATOM 196 O PRO A 26 -3.578 -3.123 7.014 1.00 0.27 O ATOM 197 CB PRO A 26 -4.955 -1.369 4.586 1.00 0.30 C ATOM 198 CG PRO A 26 -5.682 -0.207 5.179 1.00 0.46 C ATOM 199 CD PRO A 26 -5.959 -0.562 6.609 1.00 0.44 C ATOM 0 HA PRO A 26 -5.912 -3.335 4.917 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -3.878 -1.198 4.591 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.248 -1.522 3.547 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -5.081 0.700 5.114 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -6.610 -0.014 4.641 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -5.156 -0.234 7.270 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -6.878 -0.100 6.970 1.00 0.44 H new ATOM 207 N SER A 27 -3.500 -4.084 4.984 1.00 0.20 N ATOM 208 CA SER A 27 -2.264 -4.801 5.233 1.00 0.20 C ATOM 209 C SER A 27 -1.080 -3.950 4.818 1.00 0.17 C ATOM 210 O SER A 27 -1.152 -3.228 3.822 1.00 0.17 O ATOM 211 CB SER A 27 -2.256 -6.101 4.442 1.00 0.25 C ATOM 212 OG SER A 27 -1.143 -6.909 4.775 1.00 0.30 O ATOM 0 H SER A 27 -3.898 -4.247 4.059 1.00 0.20 H new ATOM 0 HA SER A 27 -2.191 -5.023 6.298 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.177 -6.651 4.637 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.238 -5.878 3.375 1.00 0.25 H new ATOM 0 HG SER A 27 -1.422 -7.848 4.819 1.00 0.30 H new ATOM 218 N TYR A 28 0.006 -4.048 5.563 1.00 0.17 N ATOM 219 CA TYR A 28 1.211 -3.311 5.249 1.00 0.17 C ATOM 220 C TYR A 28 2.414 -4.218 5.491 1.00 0.20 C ATOM 221 O TYR A 28 2.710 -4.564 6.632 1.00 0.25 O ATOM 222 CB TYR A 28 1.323 -2.036 6.096 1.00 0.20 C ATOM 223 CG TYR A 28 0.402 -0.911 5.660 1.00 0.19 C ATOM 224 CD1 TYR A 28 -0.883 -0.791 6.179 1.00 0.20 C ATOM 225 CD2 TYR A 28 0.823 0.042 4.737 1.00 0.22 C ATOM 226 CE1 TYR A 28 -1.716 0.242 5.789 1.00 0.23 C ATOM 227 CE2 TYR A 28 0.001 1.077 4.346 1.00 0.25 C ATOM 228 CZ TYR A 28 -1.268 1.174 4.873 1.00 0.25 C ATOM 229 OH TYR A 28 -2.091 2.208 4.488 1.00 0.30 O ATOM 0 H TYR A 28 0.076 -4.635 6.394 1.00 0.17 H new ATOM 0 HA TYR A 28 1.179 -3.003 4.204 1.00 0.17 H new ATOM 0 HB2 TYR A 28 1.107 -2.284 7.135 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.353 -1.680 6.061 1.00 0.20 H new ATOM 0 HD1 TYR A 28 -1.236 -1.516 6.898 1.00 0.20 H new ATOM 0 HD2 TYR A 28 1.816 -0.031 4.318 1.00 0.22 H new ATOM 0 HE1 TYR A 28 -2.712 0.320 6.199 1.00 0.23 H new ATOM 0 HE2 TYR A 28 0.350 1.807 3.631 1.00 0.25 H new ATOM 0 HH TYR A 28 -1.623 2.774 3.839 1.00 0.30 H new ATOM 239 N ARG A 29 3.096 -4.617 4.423 1.00 0.23 N ATOM 240 CA ARG A 29 4.175 -5.589 4.516 1.00 0.33 C ATOM 241 C ARG A 29 5.269 -5.248 3.508 1.00 0.24 C ATOM 242 O ARG A 29 5.016 -5.206 2.304 1.00 0.22 O ATOM 243 CB ARG A 29 3.624 -6.985 4.222 1.00 0.50 C ATOM 244 CG ARG A 29 4.617 -8.114 4.447 1.00 1.34 C ATOM 245 CD ARG A 29 4.175 -9.382 3.732 1.00 1.55 C ATOM 246 NE ARG A 29 4.463 -9.328 2.296 1.00 2.13 N ATOM 247 CZ ARG A 29 3.579 -8.992 1.352 1.00 2.75 C ATOM 248 NH1 ARG A 29 2.328 -8.684 1.664 1.00 2.84 N ATOM 249 NH2 ARG A 29 3.949 -8.967 0.083 1.00 3.69 N ATOM 0 H ARG A 29 2.918 -4.279 3.477 1.00 0.23 H new ATOM 0 HA ARG A 29 4.597 -5.565 5.521 1.00 0.33 H new ATOM 0 HB2 ARG A 29 2.750 -7.156 4.850 1.00 0.50 H new ATOM 0 HB3 ARG A 29 3.284 -7.017 3.187 1.00 0.50 H new ATOM 0 HG2 ARG A 29 5.601 -7.814 4.087 1.00 1.34 H new ATOM 0 HG3 ARG A 29 4.714 -8.310 5.515 1.00 1.34 H new ATOM 0 HD2 ARG A 29 4.681 -10.242 4.172 1.00 1.55 H new ATOM 0 HD3 ARG A 29 3.106 -9.530 3.883 1.00 1.55 H new ATOM 0 HE ARG A 29 5.408 -9.564 1.995 1.00 2.13 H new ATOM 0 HH11 ARG A 29 2.026 -8.701 2.638 1.00 2.84 H new ATOM 0 HH12 ARG A 29 1.667 -8.430 0.930 1.00 2.84 H new ATOM 0 HH21 ARG A 29 4.907 -9.204 -0.174 1.00 3.69 H new ATOM 0 HH22 ARG A 29 3.276 -8.711 -0.639 1.00 3.69 H new ATOM 263 N CYS A 30 6.475 -4.998 3.996 1.00 0.31 N ATOM 264 CA CYS A 30 7.582 -4.642 3.121 1.00 0.31 C ATOM 265 C CYS A 30 7.964 -5.822 2.235 1.00 0.27 C ATOM 266 O CYS A 30 8.233 -6.922 2.721 1.00 0.30 O ATOM 267 CB CYS A 30 8.782 -4.171 3.944 1.00 0.45 C ATOM 268 SG CYS A 30 9.342 -5.350 5.195 1.00 1.53 S ATOM 0 H CYS A 30 6.711 -5.035 4.988 1.00 0.31 H new ATOM 0 HA CYS A 30 7.265 -3.822 2.477 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.610 -3.958 3.267 1.00 0.45 H new ATOM 0 HB3 CYS A 30 8.523 -3.234 4.436 1.00 0.45 H new ATOM 0 HG CYS A 30 9.167 -6.562 4.758 1.00 1.53 H new ATOM 274 N VAL A 31 7.959 -5.596 0.927 1.00 0.26 N ATOM 275 CA VAL A 31 8.248 -6.659 -0.016 1.00 0.28 C ATOM 276 C VAL A 31 9.744 -6.798 -0.242 1.00 0.27 C ATOM 277 O VAL A 31 10.269 -7.907 -0.298 1.00 0.32 O ATOM 278 CB VAL A 31 7.519 -6.470 -1.368 1.00 0.34 C ATOM 279 CG1 VAL A 31 6.019 -6.384 -1.151 1.00 1.15 C ATOM 280 CG2 VAL A 31 8.012 -5.249 -2.129 1.00 1.15 C ATOM 0 H VAL A 31 7.759 -4.691 0.501 1.00 0.26 H new ATOM 0 HA VAL A 31 7.870 -7.578 0.432 1.00 0.28 H new ATOM 0 HB VAL A 31 7.747 -7.343 -1.979 1.00 0.34 H new ATOM 0 HG11 VAL A 31 5.520 -6.251 -2.111 1.00 1.15 H new ATOM 0 HG12 VAL A 31 5.666 -7.303 -0.682 1.00 1.15 H new ATOM 0 HG13 VAL A 31 5.793 -5.536 -0.504 1.00 1.15 H new ATOM 0 HG21 VAL A 31 7.468 -5.163 -3.070 1.00 1.15 H new ATOM 0 HG22 VAL A 31 7.844 -4.354 -1.529 1.00 1.15 H new ATOM 0 HG23 VAL A 31 9.077 -5.354 -2.334 1.00 1.15 H new ATOM 290 N LYS A 32 10.436 -5.676 -0.355 1.00 0.24 N ATOM 291 CA LYS A 32 11.879 -5.697 -0.565 1.00 0.26 C ATOM 292 C LYS A 32 12.581 -4.648 0.296 1.00 0.31 C ATOM 293 O LYS A 32 12.203 -3.474 0.282 1.00 0.31 O ATOM 294 CB LYS A 32 12.213 -5.440 -2.034 1.00 0.30 C ATOM 295 CG LYS A 32 13.673 -5.697 -2.369 1.00 0.61 C ATOM 296 CD LYS A 32 13.987 -5.356 -3.815 1.00 1.14 C ATOM 297 CE LYS A 32 15.437 -5.665 -4.149 1.00 1.37 C ATOM 298 NZ LYS A 32 15.770 -5.324 -5.554 1.00 2.25 N ATOM 0 H LYS A 32 10.027 -4.743 -0.306 1.00 0.24 H new ATOM 0 HA LYS A 32 12.234 -6.686 -0.276 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.586 -6.076 -2.659 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.966 -4.407 -2.281 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.307 -5.104 -1.710 1.00 0.61 H new ATOM 0 HG3 LYS A 32 13.910 -6.744 -2.183 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.330 -5.922 -4.476 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.787 -4.300 -3.994 1.00 1.14 H new ATOM 0 HE2 LYS A 32 16.090 -5.109 -3.477 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.631 -6.724 -3.978 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 16.768 -5.551 -5.739 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.165 -5.873 -6.197 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 15.611 -4.308 -5.712 1.00 2.25 H new ATOM 415 N ARG A 41 17.021 0.914 -0.565 1.00 0.39 N ATOM 416 CA ARG A 41 15.751 1.431 -1.019 1.00 0.33 C ATOM 417 C ARG A 41 14.696 0.426 -0.625 1.00 0.28 C ATOM 418 O ARG A 41 14.885 -0.780 -0.785 1.00 0.36 O ATOM 419 CB ARG A 41 15.700 1.643 -2.534 1.00 0.39 C ATOM 420 CG ARG A 41 16.763 2.579 -3.085 1.00 1.16 C ATOM 421 CD ARG A 41 16.541 2.821 -4.570 1.00 1.48 C ATOM 422 NE ARG A 41 17.533 3.725 -5.148 1.00 2.15 N ATOM 423 CZ ARG A 41 17.228 4.825 -5.838 1.00 2.71 C ATOM 424 NH1 ARG A 41 15.958 5.189 -5.997 1.00 2.69 N ATOM 425 NH2 ARG A 41 18.194 5.561 -6.366 1.00 3.64 N ATOM 0 HA ARG A 41 15.589 2.407 -0.562 1.00 0.33 H new ATOM 0 HB2 ARG A 41 15.799 0.675 -3.025 1.00 0.39 H new ATOM 0 HB3 ARG A 41 14.718 2.036 -2.798 1.00 0.39 H new ATOM 0 HG2 ARG A 41 16.735 3.527 -2.548 1.00 1.16 H new ATOM 0 HG3 ARG A 41 17.752 2.150 -2.924 1.00 1.16 H new ATOM 0 HD2 ARG A 41 16.572 1.868 -5.098 1.00 1.48 H new ATOM 0 HD3 ARG A 41 15.545 3.237 -4.721 1.00 1.48 H new ATOM 0 HE ARG A 41 18.519 3.501 -5.016 1.00 2.15 H new ATOM 0 HH11 ARG A 41 15.211 4.626 -5.590 1.00 2.69 H new ATOM 0 HH12 ARG A 41 15.731 6.031 -6.526 1.00 2.69 H new ATOM 0 HH21 ARG A 41 19.169 5.286 -6.245 1.00 3.64 H new ATOM 0 HH22 ARG A 41 17.963 6.403 -6.894 1.00 3.64 H new ATOM 439 N PHE A 42 13.591 0.913 -0.123 1.00 0.23 N ATOM 440 CA PHE A 42 12.585 0.047 0.432 1.00 0.24 C ATOM 441 C PHE A 42 11.375 0.041 -0.471 1.00 0.19 C ATOM 442 O PHE A 42 10.895 1.091 -0.896 1.00 0.20 O ATOM 443 CB PHE A 42 12.206 0.508 1.841 1.00 0.32 C ATOM 444 CG PHE A 42 13.394 0.769 2.730 1.00 0.33 C ATOM 445 CD1 PHE A 42 14.370 -0.198 2.922 1.00 0.71 C ATOM 446 CD2 PHE A 42 13.529 1.983 3.379 1.00 0.37 C ATOM 447 CE1 PHE A 42 15.451 0.043 3.743 1.00 0.79 C ATOM 448 CE2 PHE A 42 14.611 2.230 4.202 1.00 0.37 C ATOM 449 CZ PHE A 42 15.573 1.257 4.384 1.00 0.46 C ATOM 0 H PHE A 42 13.365 1.907 -0.087 1.00 0.23 H new ATOM 0 HA PHE A 42 12.979 -0.967 0.503 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.610 1.418 1.769 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.575 -0.250 2.305 1.00 0.32 H new ATOM 0 HD1 PHE A 42 14.282 -1.151 2.422 1.00 0.71 H new ATOM 0 HD2 PHE A 42 12.779 2.748 3.241 1.00 0.37 H new ATOM 0 HE1 PHE A 42 16.202 -0.720 3.884 1.00 0.79 H new ATOM 0 HE2 PHE A 42 14.704 3.183 4.702 1.00 0.37 H new ATOM 0 HZ PHE A 42 16.420 1.447 5.027 1.00 0.46 H new ATOM 459 N THR A 43 10.915 -1.148 -0.782 1.00 0.17 N ATOM 460 CA THR A 43 9.787 -1.329 -1.663 1.00 0.17 C ATOM 461 C THR A 43 8.735 -2.130 -0.919 1.00 0.17 C ATOM 462 O THR A 43 9.060 -3.140 -0.291 1.00 0.24 O ATOM 463 CB THR A 43 10.212 -2.069 -2.948 1.00 0.20 C ATOM 464 OG1 THR A 43 11.454 -1.528 -3.422 1.00 0.26 O ATOM 465 CG2 THR A 43 9.155 -1.936 -4.032 1.00 0.25 C ATOM 0 H THR A 43 11.314 -2.018 -0.430 1.00 0.17 H new ATOM 0 HA THR A 43 9.387 -0.359 -1.958 1.00 0.17 H new ATOM 0 HB THR A 43 10.330 -3.127 -2.712 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.726 -1.999 -4.237 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.482 -2.467 -4.926 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.216 -2.363 -3.679 1.00 0.25 H new ATOM 0 HG23 THR A 43 9.008 -0.882 -4.270 1.00 0.25 H new ATOM 473 N PHE A 44 7.495 -1.683 -0.946 1.00 0.14 N ATOM 474 CA PHE A 44 6.450 -2.318 -0.171 1.00 0.12 C ATOM 475 C PHE A 44 5.145 -2.320 -0.973 1.00 0.13 C ATOM 476 O PHE A 44 4.969 -1.488 -1.864 1.00 0.16 O ATOM 477 CB PHE A 44 6.306 -1.563 1.165 1.00 0.14 C ATOM 478 CG PHE A 44 4.895 -1.334 1.591 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.144 -2.359 2.123 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.313 -0.096 1.429 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.837 -2.153 2.487 1.00 0.16 C ATOM 482 CE2 PHE A 44 3.004 0.113 1.793 1.00 0.17 C ATOM 483 CZ PHE A 44 2.267 -0.920 2.317 1.00 0.15 C ATOM 0 H PHE A 44 7.187 -0.882 -1.497 1.00 0.14 H new ATOM 0 HA PHE A 44 6.700 -3.357 0.044 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.822 -2.125 1.944 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.809 -0.600 1.081 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.588 -3.335 2.255 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.890 0.717 1.013 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.259 -2.963 2.907 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.556 1.088 1.667 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.236 -0.760 2.596 1.00 0.15 H new ATOM 493 N GLY A 45 4.245 -3.252 -0.671 1.00 0.13 N ATOM 494 CA GLY A 45 2.958 -3.295 -1.348 1.00 0.17 C ATOM 495 C GLY A 45 1.791 -3.356 -0.376 1.00 0.15 C ATOM 496 O GLY A 45 1.847 -4.085 0.614 1.00 0.15 O ATOM 0 H GLY A 45 4.383 -3.979 0.031 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.854 -2.413 -1.981 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.925 -4.164 -2.005 1.00 0.17 H new ATOM 500 N VAL A 46 0.716 -2.626 -0.674 1.00 0.15 N ATOM 501 CA VAL A 46 -0.435 -2.546 0.230 1.00 0.15 C ATOM 502 C VAL A 46 -1.590 -3.348 -0.338 1.00 0.14 C ATOM 503 O VAL A 46 -1.662 -3.563 -1.548 1.00 0.19 O ATOM 504 CB VAL A 46 -0.964 -1.102 0.395 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.536 -0.890 1.787 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.092 -0.070 0.073 1.00 0.76 C ATOM 0 H VAL A 46 0.617 -2.083 -1.531 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.089 -2.926 1.191 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.769 -0.967 -0.327 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -1.901 0.133 1.878 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.359 -1.585 1.952 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.758 -1.065 2.530 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.324 0.929 0.203 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.942 -0.198 0.743 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.420 -0.195 -0.959 1.00 0.76 H new ATOM 516 N ARG A 47 -2.504 -3.774 0.516 1.00 0.15 N ATOM 517 CA ARG A 47 -3.720 -4.415 0.066 1.00 0.18 C ATOM 518 C ARG A 47 -4.848 -4.069 1.032 1.00 0.15 C ATOM 519 O ARG A 47 -4.605 -3.851 2.223 1.00 0.19 O ATOM 520 CB ARG A 47 -3.531 -5.935 -0.062 1.00 0.33 C ATOM 521 CG ARG A 47 -2.974 -6.615 1.178 1.00 0.66 C ATOM 522 CD ARG A 47 -2.695 -8.085 0.915 1.00 1.02 C ATOM 523 NE ARG A 47 -2.272 -8.794 2.123 1.00 1.43 N ATOM 524 CZ ARG A 47 -2.587 -10.061 2.383 1.00 1.85 C ATOM 525 NH1 ARG A 47 -3.296 -10.767 1.507 1.00 1.99 N ATOM 526 NH2 ARG A 47 -2.188 -10.624 3.515 1.00 2.62 N ATOM 0 H ARG A 47 -2.423 -3.685 1.529 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.978 -4.047 -0.927 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -4.492 -6.387 -0.306 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -2.863 -6.135 -0.900 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -2.056 -6.117 1.488 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -3.683 -6.517 2.000 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -3.592 -8.557 0.515 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -1.920 -8.175 0.153 1.00 1.02 H new ATOM 0 HE ARG A 47 -1.704 -8.289 2.804 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -3.600 -10.338 0.633 1.00 1.99 H new ATOM 0 HH12 ARG A 47 -3.536 -11.738 1.709 1.00 1.99 H new ATOM 0 HH21 ARG A 47 -1.640 -10.086 4.186 1.00 2.62 H new ATOM 0 HH22 ARG A 47 -2.429 -11.595 3.714 1.00 2.62 H new ATOM 540 N VAL A 48 -6.062 -3.984 0.510 1.00 0.13 N ATOM 541 CA VAL A 48 -7.231 -3.634 1.315 1.00 0.13 C ATOM 542 C VAL A 48 -8.340 -4.672 1.134 1.00 0.12 C ATOM 543 O VAL A 48 -8.395 -5.349 0.110 1.00 0.13 O ATOM 544 CB VAL A 48 -7.764 -2.229 0.933 1.00 0.15 C ATOM 545 CG1 VAL A 48 -9.013 -1.873 1.719 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.699 -1.173 1.158 1.00 0.22 C ATOM 0 H VAL A 48 -6.268 -4.153 -0.475 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.924 -3.621 2.361 1.00 0.13 H new ATOM 0 HB VAL A 48 -8.023 -2.258 -0.125 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.358 -0.882 1.425 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.794 -2.605 1.512 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -8.785 -1.876 2.785 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -7.093 -0.194 0.884 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.410 -1.166 2.209 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.828 -1.398 0.543 1.00 0.22 H new ATOM 556 N ASN A 49 -9.215 -4.797 2.132 1.00 0.13 N ATOM 557 CA ASN A 49 -10.335 -5.727 2.059 1.00 0.15 C ATOM 558 C ASN A 49 -11.556 -5.035 1.477 1.00 0.16 C ATOM 559 O ASN A 49 -12.418 -4.545 2.205 1.00 0.18 O ATOM 560 CB ASN A 49 -10.678 -6.298 3.438 1.00 0.20 C ATOM 561 CG ASN A 49 -9.624 -7.246 3.966 1.00 0.66 C ATOM 562 OD1 ASN A 49 -8.694 -6.835 4.659 1.00 1.59 O ATOM 563 ND2 ASN A 49 -9.767 -8.524 3.655 1.00 1.21 N ATOM 0 H ASN A 49 -9.167 -4.264 3.000 1.00 0.13 H new ATOM 0 HA ASN A 49 -10.039 -6.551 1.410 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -10.806 -5.477 4.143 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -11.633 -6.821 3.381 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -9.092 -9.210 3.993 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -10.553 -8.824 3.078 1.00 1.21 H new ATOM 570 N THR A 50 -11.605 -4.998 0.163 1.00 0.17 N ATOM 571 CA THR A 50 -12.738 -4.395 -0.518 1.00 0.21 C ATOM 572 C THR A 50 -13.958 -5.269 -0.344 1.00 0.25 C ATOM 573 O THR A 50 -13.995 -6.407 -0.786 1.00 0.33 O ATOM 574 CB THR A 50 -12.474 -4.118 -2.009 1.00 0.27 C ATOM 575 OG1 THR A 50 -11.959 -5.291 -2.658 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.501 -2.963 -2.174 1.00 0.29 C ATOM 0 H THR A 50 -10.883 -5.373 -0.453 1.00 0.17 H new ATOM 0 HA THR A 50 -12.910 -3.422 -0.058 1.00 0.21 H new ATOM 0 HB THR A 50 -13.421 -3.847 -2.476 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.561 -5.887 -1.989 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.327 -2.783 -3.235 1.00 0.29 H new ATOM 0 HG22 THR A 50 -11.920 -2.066 -1.717 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.557 -3.210 -1.689 1.00 0.29 H new ATOM 584 N SER A 51 -14.933 -4.720 0.340 1.00 0.25 N ATOM 585 CA SER A 51 -16.118 -5.442 0.758 1.00 0.30 C ATOM 586 C SER A 51 -16.803 -6.201 -0.384 1.00 0.33 C ATOM 587 O SER A 51 -17.455 -7.220 -0.148 1.00 0.42 O ATOM 588 CB SER A 51 -17.069 -4.444 1.404 1.00 0.35 C ATOM 589 OG SER A 51 -17.313 -3.342 0.545 1.00 1.32 O ATOM 0 H SER A 51 -14.928 -3.742 0.628 1.00 0.25 H new ATOM 0 HA SER A 51 -15.821 -6.212 1.470 1.00 0.30 H new ATOM 0 HB2 SER A 51 -18.011 -4.937 1.644 1.00 0.35 H new ATOM 0 HB3 SER A 51 -16.646 -4.090 2.344 1.00 0.35 H new ATOM 0 HG SER A 51 -17.928 -2.716 0.982 1.00 1.32 H new ATOM 595 N ASP A 52 -16.648 -5.728 -1.616 1.00 0.33 N ATOM 596 CA ASP A 52 -17.312 -6.370 -2.745 1.00 0.41 C ATOM 597 C ASP A 52 -16.383 -7.315 -3.515 1.00 0.31 C ATOM 598 O ASP A 52 -16.845 -8.053 -4.386 1.00 0.37 O ATOM 599 CB ASP A 52 -17.912 -5.326 -3.696 1.00 0.64 C ATOM 600 CG ASP A 52 -16.895 -4.684 -4.619 1.00 0.82 C ATOM 601 OD1 ASP A 52 -16.210 -3.737 -4.181 1.00 0.85 O ATOM 602 OD2 ASP A 52 -16.751 -5.143 -5.771 1.00 1.30 O ATOM 0 H ASP A 52 -16.079 -4.917 -1.856 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.117 -6.975 -2.327 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -18.687 -5.800 -4.298 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -18.397 -4.547 -3.107 1.00 0.64 H new ATOM 607 N ARG A 53 -15.087 -7.319 -3.204 1.00 0.28 N ATOM 608 CA ARG A 53 -14.143 -8.192 -3.910 1.00 0.28 C ATOM 609 C ARG A 53 -13.296 -9.004 -2.934 1.00 0.24 C ATOM 610 O ARG A 53 -13.143 -10.217 -3.080 1.00 0.29 O ATOM 611 CB ARG A 53 -13.205 -7.376 -4.805 1.00 0.42 C ATOM 612 CG ARG A 53 -13.882 -6.712 -5.988 1.00 1.14 C ATOM 613 CD ARG A 53 -12.883 -5.904 -6.797 1.00 1.45 C ATOM 614 NE ARG A 53 -13.479 -5.341 -8.004 1.00 2.15 N ATOM 615 CZ ARG A 53 -12.839 -4.538 -8.851 1.00 2.81 C ATOM 616 NH1 ARG A 53 -11.592 -4.159 -8.601 1.00 3.05 N ATOM 617 NH2 ARG A 53 -13.455 -4.103 -9.940 1.00 3.68 N ATOM 0 H ARG A 53 -14.669 -6.737 -2.478 1.00 0.28 H new ATOM 0 HA ARG A 53 -14.739 -8.870 -4.521 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -12.724 -6.608 -4.200 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.416 -8.031 -5.175 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -14.342 -7.470 -6.622 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -14.683 -6.062 -5.636 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -12.485 -5.098 -6.180 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -12.041 -6.540 -7.072 1.00 1.45 H new ATOM 0 HE ARG A 53 -14.449 -5.578 -8.212 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -11.120 -4.483 -7.757 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -11.106 -3.544 -9.253 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -14.418 -4.383 -10.128 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -12.967 -3.488 -10.591 1.00 3.68 H new ATOM 631 N GLY A 54 -12.756 -8.321 -1.940 1.00 0.18 N ATOM 632 CA GLY A 54 -11.852 -8.938 -1.000 1.00 0.19 C ATOM 633 C GLY A 54 -10.496 -8.272 -1.006 1.00 0.17 C ATOM 634 O GLY A 54 -10.393 -7.075 -1.287 1.00 0.17 O ATOM 0 H GLY A 54 -12.933 -7.332 -1.767 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -12.278 -8.886 0.002 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.739 -9.994 -1.244 1.00 0.19 H new ATOM 638 N TRP A 55 -9.468 -9.038 -0.673 1.00 0.18 N ATOM 639 CA TRP A 55 -8.100 -8.545 -0.740 1.00 0.18 C ATOM 640 C TRP A 55 -7.779 -8.004 -2.133 1.00 0.19 C ATOM 641 O TRP A 55 -7.872 -8.723 -3.133 1.00 0.24 O ATOM 642 CB TRP A 55 -7.103 -9.643 -0.368 1.00 0.24 C ATOM 643 CG TRP A 55 -6.766 -9.700 1.092 1.00 0.26 C ATOM 644 CD1 TRP A 55 -6.742 -10.809 1.886 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.394 -8.601 1.934 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.360 -10.470 3.162 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.144 -9.120 3.216 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.242 -7.233 1.728 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -5.748 -8.311 4.280 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.853 -6.439 2.788 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.607 -6.977 4.045 1.00 0.27 C ATOM 0 H TRP A 55 -9.555 -10.003 -0.354 1.00 0.18 H new ATOM 0 HA TRP A 55 -8.010 -7.732 -0.020 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.511 -10.607 -0.673 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -6.185 -9.492 -0.935 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -6.988 -11.809 1.559 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -6.255 -11.119 3.942 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.425 -6.800 0.756 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -5.559 -8.728 5.258 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.737 -5.376 2.637 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.299 -6.326 4.850 1.00 0.27 H new ATOM 662 N THR A 56 -7.422 -6.732 -2.187 1.00 0.18 N ATOM 663 CA THR A 56 -7.080 -6.076 -3.437 1.00 0.22 C ATOM 664 C THR A 56 -5.719 -6.530 -3.945 1.00 0.26 C ATOM 665 O THR A 56 -4.925 -7.100 -3.191 1.00 0.36 O ATOM 666 CB THR A 56 -7.055 -4.548 -3.268 1.00 0.22 C ATOM 667 OG1 THR A 56 -6.130 -4.181 -2.234 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.433 -4.016 -2.928 1.00 0.24 C ATOM 0 H THR A 56 -7.361 -6.127 -1.368 1.00 0.18 H new ATOM 0 HA THR A 56 -7.847 -6.353 -4.160 1.00 0.22 H new ATOM 0 HB THR A 56 -6.737 -4.109 -4.214 1.00 0.22 H new ATOM 0 HG1 THR A 56 -6.120 -3.206 -2.135 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.387 -2.933 -2.814 1.00 0.24 H new ATOM 0 HG22 THR A 56 -9.128 -4.267 -3.729 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.776 -4.465 -1.996 1.00 0.24 H new ATOM 676 N ASP A 57 -5.460 -6.284 -5.224 1.00 0.30 N ATOM 677 CA ASP A 57 -4.146 -6.539 -5.791 1.00 0.34 C ATOM 678 C ASP A 57 -3.114 -5.707 -5.058 1.00 0.23 C ATOM 679 O ASP A 57 -3.294 -4.500 -4.872 1.00 0.35 O ATOM 680 CB ASP A 57 -4.103 -6.210 -7.285 1.00 0.49 C ATOM 681 CG ASP A 57 -4.948 -7.148 -8.123 1.00 0.93 C ATOM 682 OD1 ASP A 57 -4.447 -8.232 -8.497 1.00 1.84 O ATOM 683 OD2 ASP A 57 -6.111 -6.807 -8.417 1.00 0.98 O ATOM 0 H ASP A 57 -6.141 -5.910 -5.884 1.00 0.30 H new ATOM 0 HA ASP A 57 -3.926 -7.600 -5.675 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -4.447 -5.187 -7.436 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -3.070 -6.253 -7.631 1.00 0.49 H new ATOM 688 N GLU A 58 -2.058 -6.368 -4.624 1.00 0.27 N ATOM 689 CA GLU A 58 -1.019 -5.732 -3.836 1.00 0.27 C ATOM 690 C GLU A 58 -0.398 -4.577 -4.599 1.00 0.23 C ATOM 691 O GLU A 58 0.234 -4.760 -5.642 1.00 0.28 O ATOM 692 CB GLU A 58 0.042 -6.751 -3.459 1.00 0.42 C ATOM 693 CG GLU A 58 0.983 -6.305 -2.357 1.00 0.44 C ATOM 694 CD GLU A 58 1.819 -7.453 -1.831 1.00 0.67 C ATOM 695 OE1 GLU A 58 2.879 -7.748 -2.425 1.00 0.83 O ATOM 696 OE2 GLU A 58 1.410 -8.084 -0.834 1.00 1.00 O ATOM 0 H GLU A 58 -1.896 -7.358 -4.807 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.466 -5.335 -2.925 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.452 -7.671 -3.147 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.629 -6.989 -4.346 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.639 -5.521 -2.735 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.406 -5.872 -1.540 1.00 0.44 H new ATOM 703 N CYS A 59 -0.594 -3.394 -4.067 1.00 0.19 N ATOM 704 CA CYS A 59 -0.128 -2.179 -4.706 1.00 0.20 C ATOM 705 C CYS A 59 1.294 -1.880 -4.278 1.00 0.17 C ATOM 706 O CYS A 59 1.530 -1.326 -3.204 1.00 0.17 O ATOM 707 CB CYS A 59 -1.049 -1.012 -4.352 1.00 0.27 C ATOM 708 SG CYS A 59 -2.786 -1.311 -4.751 1.00 0.36 S ATOM 0 H CYS A 59 -1.079 -3.243 -3.182 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.145 -2.318 -5.787 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -0.961 -0.802 -3.286 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.712 -0.121 -4.882 1.00 0.27 H new ATOM 0 HG CYS A 59 -3.009 -2.591 -4.785 1.00 0.36 H new ATOM 714 N ILE A 60 2.233 -2.273 -5.117 1.00 0.18 N ATOM 715 CA ILE A 60 3.639 -2.062 -4.860 1.00 0.16 C ATOM 716 C ILE A 60 4.013 -0.607 -5.113 1.00 0.16 C ATOM 717 O ILE A 60 3.781 -0.078 -6.202 1.00 0.18 O ATOM 718 CB ILE A 60 4.491 -2.973 -5.771 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.130 -4.443 -5.559 1.00 0.44 C ATOM 720 CG2 ILE A 60 5.971 -2.745 -5.529 1.00 0.27 C ATOM 721 CD1 ILE A 60 4.517 -4.964 -4.198 1.00 0.74 C ATOM 0 H ILE A 60 2.038 -2.749 -5.998 1.00 0.18 H new ATOM 0 HA ILE A 60 3.836 -2.307 -3.816 1.00 0.16 H new ATOM 0 HB ILE A 60 4.272 -2.714 -6.807 1.00 0.21 H new ATOM 0 HG12 ILE A 60 3.056 -4.569 -5.696 1.00 0.44 H new ATOM 0 HG13 ILE A 60 4.622 -5.044 -6.324 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.551 -3.397 -6.182 1.00 0.27 H new ATOM 0 HG22 ILE A 60 6.219 -1.705 -5.742 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.208 -2.968 -4.489 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.232 -6.013 -4.115 1.00 0.74 H new ATOM 0 HD12 ILE A 60 5.595 -4.869 -4.065 1.00 0.74 H new ATOM 0 HD13 ILE A 60 4.004 -4.387 -3.428 1.00 0.74 H new ATOM 733 N GLY A 61 4.579 0.030 -4.102 1.00 0.16 N ATOM 734 CA GLY A 61 5.018 1.399 -4.238 1.00 0.20 C ATOM 735 C GLY A 61 6.374 1.496 -4.894 1.00 0.21 C ATOM 736 O GLY A 61 6.901 0.504 -5.402 1.00 0.23 O ATOM 0 H GLY A 61 4.743 -0.381 -3.183 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.290 1.956 -4.827 1.00 0.20 H new ATOM 0 HA3 GLY A 61 5.057 1.867 -3.254 1.00 0.20 H new ATOM 740 N GLU A 62 6.942 2.684 -4.886 1.00 0.27 N ATOM 741 CA GLU A 62 8.246 2.903 -5.476 1.00 0.31 C ATOM 742 C GLU A 62 9.336 2.657 -4.440 1.00 0.25 C ATOM 743 O GLU A 62 9.102 2.809 -3.242 1.00 0.29 O ATOM 744 CB GLU A 62 8.325 4.328 -6.025 1.00 0.47 C ATOM 745 CG GLU A 62 7.276 4.602 -7.089 1.00 0.79 C ATOM 746 CD GLU A 62 7.334 6.011 -7.632 1.00 1.07 C ATOM 747 OE1 GLU A 62 8.268 6.318 -8.397 1.00 1.37 O ATOM 748 OE2 GLU A 62 6.426 6.810 -7.322 1.00 1.32 O ATOM 0 H GLU A 62 6.519 3.516 -4.475 1.00 0.27 H new ATOM 0 HA GLU A 62 8.397 2.204 -6.298 1.00 0.31 H new ATOM 0 HB2 GLU A 62 8.201 5.037 -5.206 1.00 0.47 H new ATOM 0 HB3 GLU A 62 9.316 4.497 -6.445 1.00 0.47 H new ATOM 0 HG2 GLU A 62 7.408 3.897 -7.910 1.00 0.79 H new ATOM 0 HG3 GLU A 62 6.286 4.421 -6.670 1.00 0.79 H new ATOM 755 N PRO A 63 10.527 2.227 -4.886 1.00 0.24 N ATOM 756 CA PRO A 63 11.674 2.021 -3.998 1.00 0.24 C ATOM 757 C PRO A 63 12.129 3.330 -3.366 1.00 0.21 C ATOM 758 O PRO A 63 12.697 4.195 -4.037 1.00 0.24 O ATOM 759 CB PRO A 63 12.758 1.456 -4.921 1.00 0.32 C ATOM 760 CG PRO A 63 12.346 1.861 -6.295 1.00 0.51 C ATOM 761 CD PRO A 63 10.846 1.899 -6.286 1.00 0.30 C ATOM 0 HA PRO A 63 11.439 1.359 -3.165 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.739 1.858 -4.669 1.00 0.32 H new ATOM 0 HB3 PRO A 63 12.825 0.372 -4.833 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.759 2.836 -6.554 1.00 0.51 H new ATOM 0 HG3 PRO A 63 12.713 1.152 -7.037 1.00 0.51 H new ATOM 0 HD2 PRO A 63 10.458 2.650 -6.974 1.00 0.30 H new ATOM 0 HD3 PRO A 63 10.417 0.942 -6.583 1.00 0.30 H new ATOM 769 N MET A 64 11.890 3.466 -2.071 1.00 0.19 N ATOM 770 CA MET A 64 12.111 4.729 -1.376 1.00 0.20 C ATOM 771 C MET A 64 13.222 4.576 -0.349 1.00 0.21 C ATOM 772 O MET A 64 13.344 3.529 0.276 1.00 0.26 O ATOM 773 CB MET A 64 10.823 5.182 -0.690 1.00 0.24 C ATOM 774 CG MET A 64 9.646 5.295 -1.640 1.00 0.32 C ATOM 775 SD MET A 64 9.947 6.426 -3.013 1.00 0.62 S ATOM 776 CE MET A 64 9.853 8.000 -2.169 1.00 0.67 C ATOM 0 H MET A 64 11.541 2.715 -1.476 1.00 0.19 H new ATOM 0 HA MET A 64 12.408 5.483 -2.105 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.575 4.477 0.103 1.00 0.24 H new ATOM 0 HB3 MET A 64 10.993 6.149 -0.216 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.411 4.307 -2.036 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.771 5.632 -1.085 1.00 0.32 H new ATOM 0 HE1 MET A 64 9.523 8.768 -2.868 1.00 0.67 H new ATOM 0 HE2 MET A 64 9.143 7.929 -1.345 1.00 0.67 H new ATOM 0 HE3 MET A 64 10.836 8.263 -1.779 1.00 0.67 H new ATOM 786 N PRO A 65 14.042 5.616 -0.149 1.00 0.23 N ATOM 787 CA PRO A 65 15.196 5.548 0.752 1.00 0.26 C ATOM 788 C PRO A 65 14.825 5.677 2.231 1.00 0.25 C ATOM 789 O PRO A 65 15.698 5.868 3.079 1.00 0.27 O ATOM 790 CB PRO A 65 16.041 6.739 0.310 1.00 0.31 C ATOM 791 CG PRO A 65 15.051 7.733 -0.195 1.00 0.32 C ATOM 792 CD PRO A 65 13.925 6.936 -0.799 1.00 0.29 C ATOM 0 HA PRO A 65 15.700 4.584 0.686 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.621 7.143 1.139 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.751 6.455 -0.467 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.689 8.367 0.614 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.504 8.391 -0.937 1.00 0.32 H new ATOM 0 HD2 PRO A 65 12.957 7.396 -0.600 1.00 0.29 H new ATOM 0 HD3 PRO A 65 14.025 6.859 -1.882 1.00 0.29 H new ATOM 800 N SER A 66 13.538 5.580 2.545 1.00 0.23 N ATOM 801 CA SER A 66 13.071 5.654 3.924 1.00 0.24 C ATOM 802 C SER A 66 11.734 4.917 4.049 1.00 0.22 C ATOM 803 O SER A 66 10.869 5.031 3.178 1.00 0.20 O ATOM 804 CB SER A 66 12.911 7.116 4.350 1.00 0.29 C ATOM 805 OG SER A 66 14.103 7.854 4.135 1.00 1.30 O ATOM 0 H SER A 66 12.795 5.449 1.858 1.00 0.23 H new ATOM 0 HA SER A 66 13.804 5.182 4.578 1.00 0.24 H new ATOM 0 HB2 SER A 66 12.094 7.572 3.791 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.639 7.161 5.405 1.00 0.29 H new ATOM 0 HG SER A 66 13.968 8.783 4.415 1.00 1.30 H new ATOM 811 N VAL A 67 11.577 4.172 5.140 1.00 0.25 N ATOM 812 CA VAL A 67 10.443 3.259 5.306 1.00 0.26 C ATOM 813 C VAL A 67 9.106 3.992 5.430 1.00 0.25 C ATOM 814 O VAL A 67 8.063 3.442 5.071 1.00 0.29 O ATOM 815 CB VAL A 67 10.616 2.340 6.536 1.00 0.37 C ATOM 816 CG1 VAL A 67 11.850 1.466 6.391 1.00 1.14 C ATOM 817 CG2 VAL A 67 10.688 3.154 7.816 1.00 1.08 C ATOM 0 H VAL A 67 12.224 4.181 5.929 1.00 0.25 H new ATOM 0 HA VAL A 67 10.429 2.656 4.398 1.00 0.26 H new ATOM 0 HB VAL A 67 9.742 1.691 6.593 1.00 0.37 H new ATOM 0 HG11 VAL A 67 11.950 0.828 7.269 1.00 1.14 H new ATOM 0 HG12 VAL A 67 11.753 0.845 5.501 1.00 1.14 H new ATOM 0 HG13 VAL A 67 12.734 2.097 6.299 1.00 1.14 H new ATOM 0 HG21 VAL A 67 10.810 2.484 8.667 1.00 1.08 H new ATOM 0 HG22 VAL A 67 11.537 3.836 7.766 1.00 1.08 H new ATOM 0 HG23 VAL A 67 9.769 3.728 7.935 1.00 1.08 H new ATOM 827 N LYS A 68 9.128 5.218 5.940 1.00 0.29 N ATOM 828 CA LYS A 68 7.900 5.985 6.111 1.00 0.32 C ATOM 829 C LYS A 68 7.332 6.409 4.764 1.00 0.30 C ATOM 830 O LYS A 68 6.123 6.328 4.534 1.00 0.33 O ATOM 831 CB LYS A 68 8.134 7.215 6.991 1.00 0.41 C ATOM 832 CG LYS A 68 8.417 6.887 8.447 1.00 1.12 C ATOM 833 CD LYS A 68 8.553 8.148 9.284 1.00 1.56 C ATOM 834 CE LYS A 68 8.862 7.825 10.736 1.00 2.37 C ATOM 835 NZ LYS A 68 10.159 7.113 10.887 1.00 2.82 N ATOM 0 H LYS A 68 9.976 5.699 6.240 1.00 0.29 H new ATOM 0 HA LYS A 68 7.177 5.338 6.608 1.00 0.32 H new ATOM 0 HB2 LYS A 68 8.972 7.784 6.588 1.00 0.41 H new ATOM 0 HB3 LYS A 68 7.256 7.859 6.938 1.00 0.41 H new ATOM 0 HG2 LYS A 68 7.612 6.269 8.845 1.00 1.12 H new ATOM 0 HG3 LYS A 68 9.333 6.301 8.518 1.00 1.12 H new ATOM 0 HD2 LYS A 68 9.345 8.774 8.873 1.00 1.56 H new ATOM 0 HD3 LYS A 68 7.630 8.724 9.227 1.00 1.56 H new ATOM 0 HE2 LYS A 68 8.886 8.748 11.315 1.00 2.37 H new ATOM 0 HE3 LYS A 68 8.062 7.211 11.149 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 10.437 7.107 11.889 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 10.059 6.134 10.549 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 10.889 7.599 10.328 1.00 2.82 H new ATOM 849 N LYS A 69 8.207 6.844 3.864 1.00 0.29 N ATOM 850 CA LYS A 69 7.776 7.292 2.549 1.00 0.32 C ATOM 851 C LYS A 69 7.560 6.104 1.620 1.00 0.24 C ATOM 852 O LYS A 69 6.899 6.229 0.589 1.00 0.24 O ATOM 853 CB LYS A 69 8.759 8.303 1.942 1.00 0.47 C ATOM 854 CG LYS A 69 10.216 7.997 2.227 1.00 0.57 C ATOM 855 CD LYS A 69 11.152 8.968 1.516 1.00 0.45 C ATOM 856 CE LYS A 69 10.949 10.411 1.971 1.00 0.90 C ATOM 857 NZ LYS A 69 11.335 10.622 3.394 1.00 1.36 N ATOM 0 H LYS A 69 9.213 6.895 4.022 1.00 0.29 H new ATOM 0 HA LYS A 69 6.823 7.807 2.670 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.610 8.335 0.863 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.526 9.296 2.326 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.393 8.044 3.302 1.00 0.57 H new ATOM 0 HG3 LYS A 69 10.441 6.979 1.911 1.00 0.57 H new ATOM 0 HD2 LYS A 69 12.185 8.674 1.701 1.00 0.45 H new ATOM 0 HD3 LYS A 69 10.990 8.903 0.440 1.00 0.45 H new ATOM 0 HE2 LYS A 69 11.537 11.074 1.337 1.00 0.90 H new ATOM 0 HE3 LYS A 69 9.903 10.687 1.837 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 11.242 11.630 3.633 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 10.712 10.062 4.010 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 12.321 10.322 3.534 1.00 1.36 H new ATOM 871 N ALA A 70 8.128 4.955 1.984 1.00 0.21 N ATOM 872 CA ALA A 70 7.866 3.711 1.270 1.00 0.19 C ATOM 873 C ALA A 70 6.380 3.374 1.313 1.00 0.16 C ATOM 874 O ALA A 70 5.734 3.256 0.270 1.00 0.17 O ATOM 875 CB ALA A 70 8.690 2.573 1.858 1.00 0.21 C ATOM 0 H ALA A 70 8.772 4.862 2.769 1.00 0.21 H new ATOM 0 HA ALA A 70 8.159 3.844 0.228 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.481 1.653 1.312 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.750 2.811 1.775 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.429 2.439 2.908 1.00 0.21 H new ATOM 881 N LYS A 71 5.841 3.220 2.529 1.00 0.15 N ATOM 882 CA LYS A 71 4.412 2.995 2.734 1.00 0.17 C ATOM 883 C LYS A 71 3.596 4.066 2.026 1.00 0.16 C ATOM 884 O LYS A 71 2.627 3.764 1.332 1.00 0.17 O ATOM 885 CB LYS A 71 4.095 3.006 4.231 1.00 0.29 C ATOM 886 CG LYS A 71 4.885 1.980 5.023 1.00 0.92 C ATOM 887 CD LYS A 71 4.607 2.083 6.513 1.00 1.29 C ATOM 888 CE LYS A 71 5.475 1.119 7.307 1.00 1.99 C ATOM 889 NZ LYS A 71 6.925 1.385 7.114 1.00 2.42 N ATOM 0 H LYS A 71 6.384 3.248 3.392 1.00 0.15 H new ATOM 0 HA LYS A 71 4.149 2.024 2.316 1.00 0.17 H new ATOM 0 HB2 LYS A 71 4.300 3.999 4.631 1.00 0.29 H new ATOM 0 HB3 LYS A 71 3.030 2.820 4.371 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.633 0.979 4.674 1.00 0.92 H new ATOM 0 HG3 LYS A 71 5.950 2.122 4.841 1.00 0.92 H new ATOM 0 HD2 LYS A 71 4.792 3.103 6.850 1.00 1.29 H new ATOM 0 HD3 LYS A 71 3.555 1.870 6.704 1.00 1.29 H new ATOM 0 HE2 LYS A 71 5.230 1.199 8.366 1.00 1.99 H new ATOM 0 HE3 LYS A 71 5.251 0.096 7.004 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 7.394 1.443 8.041 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 7.349 0.614 6.559 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 7.048 2.284 6.607 1.00 2.42 H new ATOM 903 N ASP A 72 4.005 5.315 2.219 1.00 0.19 N ATOM 904 CA ASP A 72 3.366 6.459 1.573 1.00 0.24 C ATOM 905 C ASP A 72 3.214 6.258 0.065 1.00 0.22 C ATOM 906 O ASP A 72 2.125 6.439 -0.481 1.00 0.23 O ATOM 907 CB ASP A 72 4.174 7.729 1.840 1.00 0.32 C ATOM 908 CG ASP A 72 3.592 8.943 1.146 1.00 1.06 C ATOM 909 OD1 ASP A 72 2.604 9.509 1.657 1.00 0.99 O ATOM 910 OD2 ASP A 72 4.113 9.332 0.082 1.00 2.01 O ATOM 0 H ASP A 72 4.786 5.564 2.825 1.00 0.19 H new ATOM 0 HA ASP A 72 2.367 6.556 1.999 1.00 0.24 H new ATOM 0 HB2 ASP A 72 4.213 7.912 2.914 1.00 0.32 H new ATOM 0 HB3 ASP A 72 5.200 7.580 1.505 1.00 0.32 H new ATOM 915 N SER A 73 4.300 5.874 -0.598 1.00 0.21 N ATOM 916 CA SER A 73 4.294 5.696 -2.045 1.00 0.24 C ATOM 917 C SER A 73 3.301 4.612 -2.466 1.00 0.20 C ATOM 918 O SER A 73 2.540 4.789 -3.415 1.00 0.24 O ATOM 919 CB SER A 73 5.707 5.346 -2.530 1.00 0.30 C ATOM 920 OG SER A 73 5.736 5.135 -3.931 1.00 1.14 O ATOM 0 H SER A 73 5.198 5.680 -0.154 1.00 0.21 H new ATOM 0 HA SER A 73 3.977 6.632 -2.506 1.00 0.24 H new ATOM 0 HB2 SER A 73 6.393 6.151 -2.268 1.00 0.30 H new ATOM 0 HB3 SER A 73 6.057 4.450 -2.018 1.00 0.30 H new ATOM 0 HG SER A 73 6.348 5.778 -4.346 1.00 1.14 H new ATOM 926 N ALA A 74 3.302 3.498 -1.754 1.00 0.16 N ATOM 927 CA ALA A 74 2.418 2.393 -2.091 1.00 0.17 C ATOM 928 C ALA A 74 0.959 2.761 -1.821 1.00 0.16 C ATOM 929 O ALA A 74 0.083 2.544 -2.656 1.00 0.17 O ATOM 930 CB ALA A 74 2.812 1.157 -1.306 1.00 0.18 C ATOM 0 H ALA A 74 3.900 3.334 -0.944 1.00 0.16 H new ATOM 0 HA ALA A 74 2.518 2.180 -3.155 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.145 0.334 -1.564 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.838 0.883 -1.550 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.736 1.364 -0.239 1.00 0.18 H new ATOM 936 N ALA A 75 0.722 3.322 -0.641 1.00 0.18 N ATOM 937 CA ALA A 75 -0.606 3.744 -0.221 1.00 0.21 C ATOM 938 C ALA A 75 -1.242 4.714 -1.217 1.00 0.21 C ATOM 939 O ALA A 75 -2.442 4.645 -1.458 1.00 0.24 O ATOM 940 CB ALA A 75 -0.550 4.365 1.165 1.00 0.26 C ATOM 0 H ALA A 75 1.449 3.497 0.053 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.236 2.855 -0.188 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.551 4.676 1.465 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.169 3.633 1.877 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.110 5.233 1.149 1.00 0.26 H new ATOM 946 N VAL A 76 -0.449 5.601 -1.824 1.00 0.21 N ATOM 947 CA VAL A 76 -0.998 6.600 -2.740 1.00 0.25 C ATOM 948 C VAL A 76 -1.452 5.943 -4.044 1.00 0.20 C ATOM 949 O VAL A 76 -2.366 6.423 -4.716 1.00 0.21 O ATOM 950 CB VAL A 76 0.011 7.731 -3.034 1.00 0.36 C ATOM 951 CG1 VAL A 76 0.981 7.335 -4.126 1.00 0.77 C ATOM 952 CG2 VAL A 76 -0.714 9.021 -3.390 1.00 0.83 C ATOM 0 H VAL A 76 0.562 5.647 -1.699 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.861 7.048 -2.248 1.00 0.25 H new ATOM 0 HB VAL A 76 0.590 7.905 -2.127 1.00 0.36 H new ATOM 0 HG11 VAL A 76 1.677 8.153 -4.308 1.00 0.77 H new ATOM 0 HG12 VAL A 76 1.535 6.449 -3.817 1.00 0.77 H new ATOM 0 HG13 VAL A 76 0.430 7.117 -5.041 1.00 0.77 H new ATOM 0 HG21 VAL A 76 0.016 9.804 -3.593 1.00 0.83 H new ATOM 0 HG22 VAL A 76 -1.330 8.860 -4.275 1.00 0.83 H new ATOM 0 HG23 VAL A 76 -1.348 9.324 -2.557 1.00 0.83 H new ATOM 962 N LEU A 77 -0.813 4.832 -4.383 1.00 0.19 N ATOM 963 CA LEU A 77 -1.196 4.044 -5.542 1.00 0.21 C ATOM 964 C LEU A 77 -2.411 3.195 -5.198 1.00 0.22 C ATOM 965 O LEU A 77 -3.256 2.905 -6.041 1.00 0.28 O ATOM 966 CB LEU A 77 -0.034 3.156 -5.980 1.00 0.26 C ATOM 967 CG LEU A 77 1.250 3.900 -6.351 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.354 2.916 -6.690 1.00 0.39 C ATOM 969 CD2 LEU A 77 1.002 4.844 -7.518 1.00 0.39 C ATOM 0 H LEU A 77 -0.020 4.455 -3.865 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.449 4.712 -6.366 1.00 0.21 H new ATOM 0 HB2 LEU A 77 0.190 2.456 -5.176 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.353 2.564 -6.838 1.00 0.26 H new ATOM 0 HG LEU A 77 1.566 4.491 -5.491 1.00 0.32 H new ATOM 0 HD11 LEU A 77 3.260 3.462 -6.952 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.551 2.278 -5.828 1.00 0.39 H new ATOM 0 HD13 LEU A 77 2.045 2.300 -7.534 1.00 0.39 H new ATOM 0 HD21 LEU A 77 1.927 5.364 -7.768 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.662 4.273 -8.382 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.239 5.572 -7.241 1.00 0.39 H new ATOM 981 N LEU A 78 -2.481 2.801 -3.940 1.00 0.22 N ATOM 982 CA LEU A 78 -3.629 2.093 -3.399 1.00 0.27 C ATOM 983 C LEU A 78 -4.872 2.980 -3.445 1.00 0.27 C ATOM 984 O LEU A 78 -5.986 2.509 -3.666 1.00 0.29 O ATOM 985 CB LEU A 78 -3.314 1.690 -1.967 1.00 0.36 C ATOM 986 CG LEU A 78 -4.467 1.099 -1.173 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.792 -0.301 -1.670 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.111 1.097 0.304 1.00 0.81 C ATOM 0 H LEU A 78 -1.739 2.964 -3.260 1.00 0.22 H new ATOM 0 HA LEU A 78 -3.832 1.204 -3.996 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.501 0.964 -1.985 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -2.945 2.568 -1.436 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.359 1.709 -1.314 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.620 -0.710 -1.091 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -5.072 -0.258 -2.722 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.917 -0.941 -1.554 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -4.936 0.674 0.877 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.215 0.497 0.461 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -3.926 2.119 0.635 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.662 4.269 -3.231 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.739 5.246 -3.318 1.00 0.38 C ATOM 1002 C LEU A 79 -6.332 5.300 -4.725 1.00 0.34 C ATOM 1003 O LEU A 79 -7.476 5.712 -4.902 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.249 6.629 -2.887 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.548 7.005 -1.430 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -7.047 7.092 -1.197 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -4.925 6.001 -0.469 1.00 1.08 C ATOM 0 H LEU A 79 -3.752 4.666 -2.995 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.529 4.930 -2.637 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.172 6.680 -3.045 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.702 7.376 -3.538 1.00 0.48 H new ATOM 0 HG LEU A 79 -5.106 7.983 -1.239 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -7.239 7.360 -0.158 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -7.474 7.852 -1.852 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -7.505 6.127 -1.414 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -5.152 6.291 0.557 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -5.332 5.009 -0.665 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -3.844 5.984 -0.611 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.560 4.870 -5.721 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.068 4.766 -7.085 1.00 0.33 C ATOM 1021 C GLU A 80 -7.085 3.639 -7.169 1.00 0.27 C ATOM 1022 O GLU A 80 -8.086 3.735 -7.870 1.00 0.30 O ATOM 1023 CB GLU A 80 -4.940 4.473 -8.068 1.00 0.43 C ATOM 1024 CG GLU A 80 -3.802 5.472 -8.040 1.00 0.80 C ATOM 1025 CD GLU A 80 -2.749 5.151 -9.078 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -2.381 3.963 -9.212 1.00 2.13 O ATOM 1027 OE2 GLU A 80 -2.310 6.078 -9.791 1.00 1.86 O ATOM 0 H GLU A 80 -4.586 4.590 -5.609 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.531 5.718 -7.344 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -4.540 3.481 -7.857 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -5.354 4.442 -9.076 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -4.193 6.474 -8.216 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -3.347 5.477 -7.050 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.799 2.571 -6.448 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.660 1.402 -6.395 1.00 0.24 C ATOM 1036 C LEU A 81 -8.959 1.753 -5.668 1.00 0.25 C ATOM 1037 O LEU A 81 -10.018 1.194 -5.918 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.913 0.290 -5.662 1.00 0.31 C ATOM 1039 CG LEU A 81 -7.074 -1.113 -6.234 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -6.067 -2.052 -5.594 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -8.488 -1.633 -6.026 1.00 1.17 C ATOM 0 H LEU A 81 -5.957 2.489 -5.878 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.914 1.067 -7.401 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.852 0.537 -5.653 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -7.247 0.278 -4.624 1.00 0.31 H new ATOM 0 HG LEU A 81 -6.889 -1.068 -7.307 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -6.189 -3.053 -6.008 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -5.057 -1.696 -5.797 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -6.231 -2.083 -4.517 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -8.572 -2.636 -6.445 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -8.711 -1.665 -4.959 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -9.196 -0.971 -6.525 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.846 2.668 -4.736 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.991 3.190 -4.015 1.00 0.41 C ATOM 1055 C LEU A 82 -10.679 4.323 -4.766 1.00 0.46 C ATOM 1056 O LEU A 82 -11.702 4.839 -4.315 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.549 3.660 -2.632 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.567 2.590 -1.539 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -9.036 1.257 -2.048 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.762 3.054 -0.337 1.00 1.15 C ATOM 0 H LEU A 82 -7.955 3.076 -4.452 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.720 2.386 -3.918 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -8.538 4.060 -2.709 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -10.194 4.482 -2.323 1.00 0.50 H new ATOM 0 HG LEU A 82 -10.604 2.439 -1.239 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -9.065 0.523 -1.243 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -9.654 0.911 -2.876 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -8.008 1.381 -2.389 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -8.783 2.284 0.434 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.731 3.238 -0.639 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -9.194 3.974 0.057 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.122 4.709 -5.899 1.00 0.45 N ATOM 1073 CA ASN A 83 -10.728 5.743 -6.730 1.00 0.55 C ATOM 1074 C ASN A 83 -11.235 5.131 -8.026 1.00 0.53 C ATOM 1075 O ASN A 83 -12.081 5.698 -8.720 1.00 0.59 O ATOM 1076 CB ASN A 83 -9.716 6.857 -7.016 1.00 0.67 C ATOM 1077 CG ASN A 83 -10.289 7.969 -7.874 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -10.152 7.960 -9.100 1.00 1.37 O ATOM 1079 ND2 ASN A 83 -10.935 8.933 -7.239 1.00 1.46 N ATOM 0 H ASN A 83 -9.252 4.325 -6.268 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.572 6.180 -6.196 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -9.368 7.276 -6.072 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -8.846 6.431 -7.516 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -11.342 9.706 -7.765 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -11.026 8.903 -6.224 1.00 1.46 H new