USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 410 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 CYS SG : rot 100:sc= -1.05 USER MOD Set 1.2: A 46 CYS SG : rot -133:sc= -1.45 USER MOD Set 1.3: A 59 HIS : no HD1:sc= -2.21 X(o=-5.8,f=-5.4) USER MOD Set 1.4: A 63 HIS : no HE2:sc= -1.1 X(o=-5.8,f=-5.5) USER MOD Set 2.1: A 27 HIS : no HE2:sc= -9.24! C(o=-8.5!,f=-11!) USER MOD Set 2.2: A 31 TYR OH : rot 77:sc= 0.755 USER MOD Set 3.1: A 10 CYS SG : rot 143:sc= 0.356 USER MOD Set 3.2: A 15 CYS SG : rot -164:sc= -1.8 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -0.595 K(o=-1.9,f=-3.8) USER MOD Set 3.4: A 33 HIS : no HD1:sc= 0.0929 K(o=-1.9,f=-3.2) USER MOD Single : A 8 MET CE :methyl -165:sc= -1.6! (180deg=-2.6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.406 K(o=0.41,f=-5.7!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0386 K(o=-0.039,f=-1.1!) USER MOD Single : A 29 LYS NZ :NH3+ -105:sc= -0.158 (180deg=-1.12) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0655 K(o=-0.066,f=-1.7!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= -0.0128 USER MOD Single : A 51 ASN : amide:sc= -0.002 X(o=-0.002,f=-0.45) USER MOD Single : A 53 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00581) USER MOD Single : A 54 LYS NZ :NH3+ -172:sc= 0.675 (180deg=0.64) USER MOD Single : A 55 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.019) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 154:sc= -0.113 (180deg=-0.439) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -35.311 -1.659 -2.684 1.00 0.00 N ATOM 60 CA GLY A 7 -33.985 -1.107 -2.474 1.00 0.00 C ATOM 61 C GLY A 7 -32.891 -2.000 -3.025 1.00 0.00 C ATOM 62 O GLY A 7 -33.072 -3.211 -3.146 1.00 0.00 O ATOM 0 HA2 GLY A 7 -33.923 -0.127 -2.948 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -33.823 -0.955 -1.407 1.00 0.00 H new ATOM 66 N MET A 8 -31.754 -1.400 -3.362 1.00 0.00 N ATOM 67 CA MET A 8 -30.627 -2.150 -3.905 1.00 0.00 C ATOM 68 C MET A 8 -29.505 -2.264 -2.877 1.00 0.00 C ATOM 69 O MET A 8 -28.988 -1.266 -2.374 1.00 0.00 O ATOM 70 CB MET A 8 -30.104 -1.478 -5.175 1.00 0.00 C ATOM 71 CG MET A 8 -31.035 -1.624 -6.368 1.00 0.00 C ATOM 72 SD MET A 8 -30.169 -1.500 -7.945 1.00 0.00 S ATOM 73 CE MET A 8 -29.387 0.103 -7.775 1.00 0.00 C ATOM 0 H MET A 8 -31.589 -0.398 -3.269 1.00 0.00 H new ATOM 0 HA MET A 8 -30.975 -3.153 -4.151 1.00 0.00 H new ATOM 0 HB2 MET A 8 -29.945 -0.418 -4.976 1.00 0.00 H new ATOM 0 HB3 MET A 8 -29.133 -1.904 -5.428 1.00 0.00 H new ATOM 0 HG2 MET A 8 -31.543 -2.587 -6.312 1.00 0.00 H new ATOM 0 HG3 MET A 8 -31.805 -0.854 -6.319 1.00 0.00 H new ATOM 0 HE1 MET A 8 -29.040 0.444 -8.750 1.00 0.00 H new ATOM 0 HE2 MET A 8 -30.106 0.818 -7.376 1.00 0.00 H new ATOM 0 HE3 MET A 8 -28.539 0.024 -7.095 1.00 0.00 H new ATOM 83 N PRO A 9 -29.119 -3.508 -2.557 1.00 0.00 N ATOM 84 CA PRO A 9 -28.055 -3.781 -1.587 1.00 0.00 C ATOM 85 C PRO A 9 -26.678 -3.383 -2.109 1.00 0.00 C ATOM 86 O PRO A 9 -26.455 -3.323 -3.319 1.00 0.00 O ATOM 87 CB PRO A 9 -28.134 -5.297 -1.391 1.00 0.00 C ATOM 88 CG PRO A 9 -28.741 -5.811 -2.651 1.00 0.00 C ATOM 89 CD PRO A 9 -29.691 -4.743 -3.118 1.00 0.00 C ATOM 0 HA PRO A 9 -28.186 -3.211 -0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -27.146 -5.726 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -28.744 -5.553 -0.525 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -27.975 -6.008 -3.401 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -29.265 -6.751 -2.477 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -29.746 -4.702 -4.206 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -30.703 -4.918 -2.754 1.00 0.00 H new ATOM 97 N CYS A 10 -25.758 -3.112 -1.190 1.00 0.00 N ATOM 98 CA CYS A 10 -24.403 -2.719 -1.557 1.00 0.00 C ATOM 99 C CYS A 10 -23.621 -3.910 -2.105 1.00 0.00 C ATOM 100 O CYS A 10 -24.017 -5.061 -1.926 1.00 0.00 O ATOM 101 CB CYS A 10 -23.675 -2.130 -0.347 1.00 0.00 C ATOM 102 SG CYS A 10 -22.069 -1.366 -0.744 1.00 0.00 S ATOM 0 H CYS A 10 -25.926 -3.157 -0.185 1.00 0.00 H new ATOM 0 HA CYS A 10 -24.470 -1.960 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -24.316 -1.382 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -23.518 -2.919 0.388 1.00 0.00 H new ATOM 0 HG CYS A 10 -21.898 -0.309 -0.007 1.00 0.00 H new ATOM 107 N ASP A 11 -22.509 -3.623 -2.772 1.00 0.00 N ATOM 108 CA ASP A 11 -21.670 -4.669 -3.345 1.00 0.00 C ATOM 109 C ASP A 11 -20.994 -5.486 -2.248 1.00 0.00 C ATOM 110 O ASP A 11 -21.071 -6.714 -2.237 1.00 0.00 O ATOM 111 CB ASP A 11 -20.614 -4.058 -4.267 1.00 0.00 C ATOM 112 CG ASP A 11 -19.476 -5.016 -4.559 1.00 0.00 C ATOM 113 OD1 ASP A 11 -19.605 -5.818 -5.507 1.00 0.00 O ATOM 114 OD2 ASP A 11 -18.456 -4.964 -3.840 1.00 0.00 O ATOM 0 H ASP A 11 -22.167 -2.675 -2.929 1.00 0.00 H new ATOM 0 HA ASP A 11 -22.308 -5.334 -3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -21.083 -3.760 -5.204 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -20.215 -3.153 -3.808 1.00 0.00 H new ATOM 119 N PHE A 12 -20.330 -4.795 -1.328 1.00 0.00 N ATOM 120 CA PHE A 12 -19.638 -5.456 -0.227 1.00 0.00 C ATOM 121 C PHE A 12 -20.588 -6.370 0.542 1.00 0.00 C ATOM 122 O PHE A 12 -21.743 -6.031 0.800 1.00 0.00 O ATOM 123 CB PHE A 12 -19.034 -4.417 0.720 1.00 0.00 C ATOM 124 CG PHE A 12 -17.612 -4.061 0.390 1.00 0.00 C ATOM 125 CD1 PHE A 12 -16.565 -4.853 0.831 1.00 0.00 C ATOM 126 CD2 PHE A 12 -17.324 -2.933 -0.361 1.00 0.00 C ATOM 127 CE1 PHE A 12 -15.256 -4.527 0.529 1.00 0.00 C ATOM 128 CE2 PHE A 12 -16.017 -2.601 -0.666 1.00 0.00 C ATOM 129 CZ PHE A 12 -14.982 -3.400 -0.221 1.00 0.00 C ATOM 0 H PHE A 12 -20.256 -3.778 -1.323 1.00 0.00 H new ATOM 0 HA PHE A 12 -18.837 -6.064 -0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -19.643 -3.513 0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -19.078 -4.798 1.740 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.774 -5.735 1.418 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -18.130 -2.306 -0.712 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -14.448 -5.153 0.879 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -15.806 -1.718 -1.251 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.960 -3.144 -0.459 1.00 0.00 H new ATOM 139 N PRO A 13 -20.091 -7.558 0.916 1.00 0.00 N ATOM 140 CA PRO A 13 -20.878 -8.546 1.660 1.00 0.00 C ATOM 141 C PRO A 13 -21.160 -8.103 3.092 1.00 0.00 C ATOM 142 O PRO A 13 -22.305 -8.119 3.542 1.00 0.00 O ATOM 143 CB PRO A 13 -19.985 -9.790 1.652 1.00 0.00 C ATOM 144 CG PRO A 13 -18.601 -9.261 1.494 1.00 0.00 C ATOM 145 CD PRO A 13 -18.723 -8.028 0.642 1.00 0.00 C ATOM 0 HA PRO A 13 -21.859 -8.706 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -20.089 -10.358 2.577 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -20.248 -10.461 0.834 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -18.161 -9.024 2.463 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -17.953 -9.999 1.022 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -17.979 -7.278 0.911 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -18.580 -8.254 -0.415 1.00 0.00 H new ATOM 153 N GLY A 14 -20.108 -7.708 3.803 1.00 0.00 N ATOM 154 CA GLY A 14 -20.265 -7.266 5.176 1.00 0.00 C ATOM 155 C GLY A 14 -21.088 -5.997 5.286 1.00 0.00 C ATOM 156 O GLY A 14 -21.931 -5.870 6.174 1.00 0.00 O ATOM 0 H GLY A 14 -19.150 -7.686 3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -20.742 -8.056 5.757 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -19.282 -7.097 5.615 1.00 0.00 H new ATOM 160 N CYS A 15 -20.841 -5.054 4.383 1.00 0.00 N ATOM 161 CA CYS A 15 -21.563 -3.787 4.383 1.00 0.00 C ATOM 162 C CYS A 15 -23.055 -4.012 4.613 1.00 0.00 C ATOM 163 O CYS A 15 -23.651 -3.422 5.514 1.00 0.00 O ATOM 164 CB CYS A 15 -21.345 -3.052 3.060 1.00 0.00 C ATOM 165 SG CYS A 15 -22.299 -1.508 2.901 1.00 0.00 S ATOM 0 H CYS A 15 -20.146 -5.143 3.642 1.00 0.00 H new ATOM 0 HA CYS A 15 -21.175 -3.176 5.198 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -20.284 -2.824 2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -21.612 -3.717 2.239 1.00 0.00 H new ATOM 0 HG CYS A 15 -22.319 -1.137 1.655 1.00 0.00 H new ATOM 170 N GLY A 16 -23.653 -4.869 3.791 1.00 0.00 N ATOM 171 CA GLY A 16 -25.069 -5.157 3.921 1.00 0.00 C ATOM 172 C GLY A 16 -25.906 -3.900 4.055 1.00 0.00 C ATOM 173 O GLY A 16 -26.648 -3.740 5.025 1.00 0.00 O ATOM 0 H GLY A 16 -23.182 -5.369 3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -25.403 -5.721 3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -25.229 -5.791 4.793 1.00 0.00 H new ATOM 177 N ARG A 17 -25.787 -3.005 3.080 1.00 0.00 N ATOM 178 CA ARG A 17 -26.536 -1.754 3.094 1.00 0.00 C ATOM 179 C ARG A 17 -27.456 -1.657 1.881 1.00 0.00 C ATOM 180 O ARG A 17 -27.067 -2.005 0.766 1.00 0.00 O ATOM 181 CB ARG A 17 -25.579 -0.561 3.118 1.00 0.00 C ATOM 182 CG ARG A 17 -25.021 -0.256 4.499 1.00 0.00 C ATOM 183 CD ARG A 17 -24.664 1.215 4.643 1.00 0.00 C ATOM 184 NE ARG A 17 -24.017 1.499 5.921 1.00 0.00 N ATOM 185 CZ ARG A 17 -23.992 2.704 6.480 1.00 0.00 C ATOM 186 NH1 ARG A 17 -24.575 3.731 5.877 1.00 0.00 N ATOM 187 NH2 ARG A 17 -23.384 2.883 7.646 1.00 0.00 N ATOM 0 H ARG A 17 -25.179 -3.123 2.270 1.00 0.00 H new ATOM 0 HA ARG A 17 -27.149 -1.738 3.995 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -24.751 -0.756 2.436 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -26.100 0.320 2.743 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -25.754 -0.529 5.258 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -24.135 -0.866 4.678 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -24.002 1.509 3.828 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -25.568 1.818 4.552 1.00 0.00 H new ATOM 0 HE ARG A 17 -23.559 0.730 6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -25.044 3.597 4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -24.554 4.655 6.309 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -22.936 2.095 8.114 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -23.365 3.808 8.075 1.00 0.00 H new ATOM 201 N ILE A 18 -28.676 -1.183 2.106 1.00 0.00 N ATOM 202 CA ILE A 18 -29.651 -1.041 1.032 1.00 0.00 C ATOM 203 C ILE A 18 -30.102 0.409 0.888 1.00 0.00 C ATOM 204 O ILE A 18 -30.293 1.112 1.880 1.00 0.00 O ATOM 205 CB ILE A 18 -30.885 -1.930 1.269 1.00 0.00 C ATOM 206 CG1 ILE A 18 -30.470 -3.399 1.376 1.00 0.00 C ATOM 207 CG2 ILE A 18 -31.898 -1.741 0.149 1.00 0.00 C ATOM 208 CD1 ILE A 18 -31.574 -4.304 1.876 1.00 0.00 C ATOM 0 H ILE A 18 -29.013 -0.890 3.023 1.00 0.00 H new ATOM 0 HA ILE A 18 -29.157 -1.359 0.114 1.00 0.00 H new ATOM 0 HB ILE A 18 -31.352 -1.634 2.209 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -30.141 -3.747 0.397 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -29.614 -3.478 2.047 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -32.765 -2.376 0.331 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -32.213 -0.698 0.116 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -31.443 -2.013 -0.803 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -31.209 -5.330 1.927 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -31.888 -3.981 2.869 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -32.422 -4.254 1.193 1.00 0.00 H new ATOM 220 N PHE A 19 -30.273 0.849 -0.354 1.00 0.00 N ATOM 221 CA PHE A 19 -30.704 2.215 -0.629 1.00 0.00 C ATOM 222 C PHE A 19 -31.855 2.232 -1.630 1.00 0.00 C ATOM 223 O PHE A 19 -32.122 1.235 -2.301 1.00 0.00 O ATOM 224 CB PHE A 19 -29.534 3.043 -1.165 1.00 0.00 C ATOM 225 CG PHE A 19 -28.244 2.800 -0.435 1.00 0.00 C ATOM 226 CD1 PHE A 19 -27.523 1.635 -0.644 1.00 0.00 C ATOM 227 CD2 PHE A 19 -27.751 3.738 0.458 1.00 0.00 C ATOM 228 CE1 PHE A 19 -26.336 1.409 0.027 1.00 0.00 C ATOM 229 CE2 PHE A 19 -26.564 3.517 1.131 1.00 0.00 C ATOM 230 CZ PHE A 19 -25.855 2.352 0.915 1.00 0.00 C ATOM 0 H PHE A 19 -30.120 0.280 -1.186 1.00 0.00 H new ATOM 0 HA PHE A 19 -31.053 2.654 0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -29.393 2.816 -2.222 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -29.787 4.101 -1.097 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -27.893 0.896 -1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -28.300 4.652 0.630 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -25.785 0.496 -0.143 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -26.191 4.255 1.826 1.00 0.00 H new ATOM 0 HZ PHE A 19 -24.927 2.178 1.439 1.00 0.00 H new ATOM 240 N SER A 20 -32.532 3.371 -1.725 1.00 0.00 N ATOM 241 CA SER A 20 -33.657 3.518 -2.641 1.00 0.00 C ATOM 242 C SER A 20 -33.182 3.975 -4.016 1.00 0.00 C ATOM 243 O SER A 20 -33.438 3.317 -5.024 1.00 0.00 O ATOM 244 CB SER A 20 -34.672 4.517 -2.081 1.00 0.00 C ATOM 245 OG SER A 20 -35.959 4.300 -2.632 1.00 0.00 O ATOM 0 H SER A 20 -32.321 4.206 -1.179 1.00 0.00 H new ATOM 0 HA SER A 20 -34.137 2.545 -2.747 1.00 0.00 H new ATOM 0 HB2 SER A 20 -34.717 4.424 -0.996 1.00 0.00 H new ATOM 0 HB3 SER A 20 -34.346 5.534 -2.301 1.00 0.00 H new ATOM 0 HG SER A 20 -36.589 4.950 -2.257 1.00 0.00 H new ATOM 251 N ASN A 21 -32.489 5.109 -4.049 1.00 0.00 N ATOM 252 CA ASN A 21 -31.977 5.656 -5.301 1.00 0.00 C ATOM 253 C ASN A 21 -30.541 5.204 -5.545 1.00 0.00 C ATOM 254 O ASN A 21 -29.875 4.700 -4.641 1.00 0.00 O ATOM 255 CB ASN A 21 -32.046 7.184 -5.279 1.00 0.00 C ATOM 256 CG ASN A 21 -31.963 7.786 -6.668 1.00 0.00 C ATOM 257 OD1 ASN A 21 -31.938 7.068 -7.668 1.00 0.00 O ATOM 258 ND2 ASN A 21 -31.918 9.112 -6.736 1.00 0.00 N ATOM 0 H ASN A 21 -32.269 5.667 -3.224 1.00 0.00 H new ATOM 0 HA ASN A 21 -32.599 5.282 -6.114 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -32.977 7.496 -4.806 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -31.232 7.573 -4.668 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -31.860 9.574 -7.643 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -31.941 9.668 -5.881 1.00 0.00 H new ATOM 265 N ARG A 22 -30.070 5.388 -6.774 1.00 0.00 N ATOM 266 CA ARG A 22 -28.713 4.999 -7.138 1.00 0.00 C ATOM 267 C ARG A 22 -27.702 6.036 -6.657 1.00 0.00 C ATOM 268 O ARG A 22 -26.742 5.704 -5.962 1.00 0.00 O ATOM 269 CB ARG A 22 -28.598 4.825 -8.654 1.00 0.00 C ATOM 270 CG ARG A 22 -29.179 3.516 -9.163 1.00 0.00 C ATOM 271 CD ARG A 22 -30.699 3.533 -9.136 1.00 0.00 C ATOM 272 NE ARG A 22 -31.265 2.202 -9.335 1.00 0.00 N ATOM 273 CZ ARG A 22 -32.507 1.986 -9.757 1.00 0.00 C ATOM 274 NH1 ARG A 22 -33.307 3.009 -10.023 1.00 0.00 N ATOM 275 NH2 ARG A 22 -32.949 0.745 -9.913 1.00 0.00 N ATOM 0 H ARG A 22 -30.608 5.804 -7.534 1.00 0.00 H new ATOM 0 HA ARG A 22 -28.492 4.049 -6.652 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -29.107 5.654 -9.146 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -27.547 4.882 -8.939 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -28.834 3.335 -10.181 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -28.812 2.692 -8.551 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -31.040 3.933 -8.181 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -31.068 4.203 -9.912 1.00 0.00 H new ATOM 0 HE ARG A 22 -30.675 1.393 -9.139 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -32.970 3.964 -9.904 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -34.260 2.841 -10.347 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -32.336 -0.044 -9.709 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -33.902 0.580 -10.237 1.00 0.00 H new ATOM 289 N GLN A 23 -27.926 7.291 -7.032 1.00 0.00 N ATOM 290 CA GLN A 23 -27.033 8.376 -6.639 1.00 0.00 C ATOM 291 C GLN A 23 -26.528 8.176 -5.214 1.00 0.00 C ATOM 292 O GLN A 23 -25.348 8.378 -4.929 1.00 0.00 O ATOM 293 CB GLN A 23 -27.751 9.722 -6.754 1.00 0.00 C ATOM 294 CG GLN A 23 -27.964 10.176 -8.189 1.00 0.00 C ATOM 295 CD GLN A 23 -26.766 10.915 -8.752 1.00 0.00 C ATOM 296 OE1 GLN A 23 -25.673 10.358 -8.859 1.00 0.00 O ATOM 297 NE2 GLN A 23 -26.965 12.177 -9.114 1.00 0.00 N ATOM 0 H GLN A 23 -28.717 7.582 -7.607 1.00 0.00 H new ATOM 0 HA GLN A 23 -26.176 8.370 -7.313 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -28.718 9.652 -6.256 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -27.173 10.479 -6.224 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -28.176 9.308 -8.813 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -28.840 10.823 -8.235 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -27.888 12.599 -9.008 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -26.195 12.725 -9.498 1.00 0.00 H new ATOM 306 N TYR A 24 -27.429 7.778 -4.322 1.00 0.00 N ATOM 307 CA TYR A 24 -27.076 7.554 -2.926 1.00 0.00 C ATOM 308 C TYR A 24 -26.161 6.341 -2.784 1.00 0.00 C ATOM 309 O TYR A 24 -25.124 6.404 -2.122 1.00 0.00 O ATOM 310 CB TYR A 24 -28.337 7.357 -2.084 1.00 0.00 C ATOM 311 CG TYR A 24 -29.022 8.651 -1.706 1.00 0.00 C ATOM 312 CD1 TYR A 24 -29.781 9.355 -2.633 1.00 0.00 C ATOM 313 CD2 TYR A 24 -28.909 9.170 -0.422 1.00 0.00 C ATOM 314 CE1 TYR A 24 -30.407 10.538 -2.292 1.00 0.00 C ATOM 315 CE2 TYR A 24 -29.533 10.352 -0.072 1.00 0.00 C ATOM 316 CZ TYR A 24 -30.280 11.032 -1.011 1.00 0.00 C ATOM 317 OH TYR A 24 -30.904 12.210 -0.667 1.00 0.00 O ATOM 0 H TYR A 24 -28.410 7.604 -4.542 1.00 0.00 H new ATOM 0 HA TYR A 24 -26.542 8.434 -2.567 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -29.039 6.732 -2.637 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -28.076 6.815 -1.175 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -29.883 8.971 -3.637 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -28.323 8.640 0.315 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -30.993 11.073 -3.025 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -29.436 10.741 0.931 1.00 0.00 H new ATOM 0 HH TYR A 24 -30.715 12.418 0.272 1.00 0.00 H new ATOM 327 N LEU A 25 -26.553 5.237 -3.410 1.00 0.00 N ATOM 328 CA LEU A 25 -25.769 4.007 -3.355 1.00 0.00 C ATOM 329 C LEU A 25 -24.360 4.236 -3.892 1.00 0.00 C ATOM 330 O LEU A 25 -23.375 3.853 -3.261 1.00 0.00 O ATOM 331 CB LEU A 25 -26.460 2.903 -4.157 1.00 0.00 C ATOM 332 CG LEU A 25 -25.636 1.639 -4.407 1.00 0.00 C ATOM 333 CD1 LEU A 25 -25.467 0.849 -3.119 1.00 0.00 C ATOM 334 CD2 LEU A 25 -26.288 0.781 -5.480 1.00 0.00 C ATOM 0 H LEU A 25 -27.408 5.168 -3.961 1.00 0.00 H new ATOM 0 HA LEU A 25 -25.695 3.698 -2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -27.374 2.620 -3.635 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -26.759 3.315 -5.121 1.00 0.00 H new ATOM 0 HG LEU A 25 -24.648 1.936 -4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -24.878 -0.047 -3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -24.955 1.464 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -26.447 0.562 -2.737 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -25.688 -0.114 -5.645 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -27.288 0.493 -5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -26.356 1.348 -6.408 1.00 0.00 H new ATOM 346 N ASN A 26 -24.272 4.864 -5.060 1.00 0.00 N ATOM 347 CA ASN A 26 -22.982 5.145 -5.681 1.00 0.00 C ATOM 348 C ASN A 26 -22.135 6.048 -4.790 1.00 0.00 C ATOM 349 O ASN A 26 -20.973 5.749 -4.510 1.00 0.00 O ATOM 350 CB ASN A 26 -23.184 5.802 -7.048 1.00 0.00 C ATOM 351 CG ASN A 26 -21.987 5.616 -7.960 1.00 0.00 C ATOM 352 OD1 ASN A 26 -20.842 5.609 -7.507 1.00 0.00 O ATOM 353 ND2 ASN A 26 -22.247 5.465 -9.254 1.00 0.00 N ATOM 0 H ASN A 26 -25.078 5.188 -5.595 1.00 0.00 H new ATOM 0 HA ASN A 26 -22.456 4.199 -5.814 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -24.069 5.380 -7.524 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -23.372 6.867 -6.912 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -21.482 5.337 -9.916 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -23.212 5.477 -9.585 1.00 0.00 H new ATOM 360 N HIS A 27 -22.724 7.155 -4.347 1.00 0.00 N ATOM 361 CA HIS A 27 -22.024 8.102 -3.487 1.00 0.00 C ATOM 362 C HIS A 27 -21.414 7.392 -2.282 1.00 0.00 C ATOM 363 O HIS A 27 -20.325 7.744 -1.827 1.00 0.00 O ATOM 364 CB HIS A 27 -22.979 9.199 -3.017 1.00 0.00 C ATOM 365 CG HIS A 27 -22.297 10.498 -2.715 1.00 0.00 C ATOM 366 ND1 HIS A 27 -22.133 10.981 -1.434 1.00 0.00 N ATOM 367 CD2 HIS A 27 -21.733 11.414 -3.536 1.00 0.00 C ATOM 368 CE1 HIS A 27 -21.500 12.140 -1.480 1.00 0.00 C ATOM 369 NE2 HIS A 27 -21.246 12.425 -2.745 1.00 0.00 N ATOM 0 H HIS A 27 -23.684 7.418 -4.570 1.00 0.00 H new ATOM 0 HA HIS A 27 -21.219 8.555 -4.066 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -23.735 9.365 -3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -23.502 8.856 -2.124 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -22.451 10.516 -0.583 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -21.676 11.360 -4.613 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -21.235 12.750 -0.629 1.00 0.00 H new ATOM 377 N HIS A 28 -22.123 6.392 -1.768 1.00 0.00 N ATOM 378 CA HIS A 28 -21.651 5.634 -0.615 1.00 0.00 C ATOM 379 C HIS A 28 -20.530 4.679 -1.015 1.00 0.00 C ATOM 380 O HIS A 28 -19.554 4.509 -0.283 1.00 0.00 O ATOM 381 CB HIS A 28 -22.804 4.850 0.013 1.00 0.00 C ATOM 382 CG HIS A 28 -22.370 3.586 0.689 1.00 0.00 C ATOM 383 ND1 HIS A 28 -22.027 3.525 2.023 1.00 0.00 N ATOM 384 CD2 HIS A 28 -22.227 2.329 0.208 1.00 0.00 C ATOM 385 CE1 HIS A 28 -21.690 2.286 2.333 1.00 0.00 C ATOM 386 NE2 HIS A 28 -21.803 1.540 1.249 1.00 0.00 N ATOM 0 H HIS A 28 -23.026 6.088 -2.132 1.00 0.00 H new ATOM 0 HA HIS A 28 -21.260 6.340 0.118 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -23.311 5.485 0.739 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.532 4.607 -0.761 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -22.033 4.314 2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -22.412 2.006 -0.806 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -21.376 1.942 3.307 1.00 0.00 H new ATOM 394 N LYS A 29 -20.675 4.059 -2.180 1.00 0.00 N ATOM 395 CA LYS A 29 -19.675 3.121 -2.679 1.00 0.00 C ATOM 396 C LYS A 29 -18.380 3.845 -3.033 1.00 0.00 C ATOM 397 O LYS A 29 -17.335 3.219 -3.209 1.00 0.00 O ATOM 398 CB LYS A 29 -20.209 2.379 -3.906 1.00 0.00 C ATOM 399 CG LYS A 29 -21.326 1.400 -3.586 1.00 0.00 C ATOM 400 CD LYS A 29 -21.651 0.516 -4.779 1.00 0.00 C ATOM 401 CE LYS A 29 -22.267 1.318 -5.915 1.00 0.00 C ATOM 402 NZ LYS A 29 -21.233 1.833 -6.855 1.00 0.00 N ATOM 0 H LYS A 29 -21.476 4.189 -2.798 1.00 0.00 H new ATOM 0 HA LYS A 29 -19.464 2.400 -1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -20.572 3.107 -4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -19.389 1.839 -4.379 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -21.035 0.778 -2.740 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.218 1.950 -3.285 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -20.742 0.026 -5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.340 -0.272 -4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.974 0.692 -6.460 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -22.833 2.154 -5.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -21.097 2.852 -6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -20.335 1.335 -6.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -21.543 1.672 -7.835 1.00 0.00 H new ATOM 416 N LYS A 30 -18.456 5.168 -3.136 1.00 0.00 N ATOM 417 CA LYS A 30 -17.289 5.978 -3.466 1.00 0.00 C ATOM 418 C LYS A 30 -16.771 6.713 -2.234 1.00 0.00 C ATOM 419 O LYS A 30 -15.565 6.904 -2.076 1.00 0.00 O ATOM 420 CB LYS A 30 -17.637 6.984 -4.565 1.00 0.00 C ATOM 421 CG LYS A 30 -16.429 7.474 -5.346 1.00 0.00 C ATOM 422 CD LYS A 30 -16.715 8.791 -6.047 1.00 0.00 C ATOM 423 CE LYS A 30 -15.499 9.289 -6.814 1.00 0.00 C ATOM 424 NZ LYS A 30 -15.887 10.087 -8.010 1.00 0.00 N ATOM 0 H LYS A 30 -19.314 5.702 -2.996 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.505 5.312 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.344 6.525 -5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.141 7.840 -4.116 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.583 7.597 -4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.142 6.724 -6.083 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.553 8.665 -6.733 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.014 9.538 -5.312 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.879 9.898 -6.156 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.893 8.438 -7.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.031 10.408 -8.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -16.457 9.498 -8.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.444 10.913 -7.711 1.00 0.00 H new ATOM 438 N TYR A 31 -17.688 7.121 -1.365 1.00 0.00 N ATOM 439 CA TYR A 31 -17.323 7.835 -0.147 1.00 0.00 C ATOM 440 C TYR A 31 -16.907 6.863 0.952 1.00 0.00 C ATOM 441 O TYR A 31 -15.774 6.900 1.431 1.00 0.00 O ATOM 442 CB TYR A 31 -18.493 8.696 0.334 1.00 0.00 C ATOM 443 CG TYR A 31 -18.588 10.034 -0.363 1.00 0.00 C ATOM 444 CD1 TYR A 31 -18.463 10.131 -1.743 1.00 0.00 C ATOM 445 CD2 TYR A 31 -18.803 11.202 0.359 1.00 0.00 C ATOM 446 CE1 TYR A 31 -18.548 11.352 -2.384 1.00 0.00 C ATOM 447 CE2 TYR A 31 -18.891 12.426 -0.274 1.00 0.00 C ATOM 448 CZ TYR A 31 -18.763 12.496 -1.645 1.00 0.00 C ATOM 449 OH TYR A 31 -18.849 13.714 -2.280 1.00 0.00 O ATOM 0 H TYR A 31 -18.690 6.970 -1.481 1.00 0.00 H new ATOM 0 HA TYR A 31 -16.475 8.480 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -19.423 8.149 0.180 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -18.394 8.861 1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -18.296 9.237 -2.325 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -18.903 11.151 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -18.447 11.410 -3.458 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -19.059 13.324 0.302 1.00 0.00 H new ATOM 0 HH TYR A 31 -19.728 13.800 -2.705 1.00 0.00 H new ATOM 459 N GLN A 32 -17.831 5.992 1.344 1.00 0.00 N ATOM 460 CA GLN A 32 -17.561 5.009 2.386 1.00 0.00 C ATOM 461 C GLN A 32 -16.536 3.982 1.913 1.00 0.00 C ATOM 462 O GLN A 32 -15.533 3.737 2.584 1.00 0.00 O ATOM 463 CB GLN A 32 -18.854 4.303 2.799 1.00 0.00 C ATOM 464 CG GLN A 32 -19.584 4.991 3.941 1.00 0.00 C ATOM 465 CD GLN A 32 -19.074 4.562 5.302 1.00 0.00 C ATOM 466 OE1 GLN A 32 -18.220 3.681 5.409 1.00 0.00 O ATOM 467 NE2 GLN A 32 -19.596 5.183 6.353 1.00 0.00 N ATOM 0 H GLN A 32 -18.773 5.947 0.956 1.00 0.00 H new ATOM 0 HA GLN A 32 -17.151 5.535 3.248 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -19.518 4.245 1.937 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -18.622 3.279 3.092 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -19.474 6.071 3.840 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -20.649 4.772 3.871 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -20.301 5.907 6.219 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -19.292 4.936 7.295 1.00 0.00 H new ATOM 476 N HIS A 33 -16.796 3.384 0.755 1.00 0.00 N ATOM 477 CA HIS A 33 -15.896 2.384 0.192 1.00 0.00 C ATOM 478 C HIS A 33 -14.876 3.033 -0.739 1.00 0.00 C ATOM 479 O HIS A 33 -15.242 3.728 -1.688 1.00 0.00 O ATOM 480 CB HIS A 33 -16.691 1.320 -0.565 1.00 0.00 C ATOM 481 CG HIS A 33 -17.604 0.519 0.311 1.00 0.00 C ATOM 482 ND1 HIS A 33 -17.207 -0.026 1.514 1.00 0.00 N ATOM 483 CD2 HIS A 33 -18.903 0.172 0.153 1.00 0.00 C ATOM 484 CE1 HIS A 33 -18.222 -0.674 2.057 1.00 0.00 C ATOM 485 NE2 HIS A 33 -19.263 -0.569 1.251 1.00 0.00 N ATOM 0 H HIS A 33 -17.622 3.574 0.188 1.00 0.00 H new ATOM 0 HA HIS A 33 -15.360 1.910 1.014 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.280 1.804 -1.344 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -15.996 0.645 -1.064 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -19.538 0.430 -0.682 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -18.204 -1.200 3.000 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -20.185 -0.973 1.417 1.00 0.00 H new ATOM 579 N PHE A 39 -0.092 4.170 1.141 1.00 0.00 N ATOM 580 CA PHE A 39 0.505 2.901 0.743 1.00 0.00 C ATOM 581 C PHE A 39 1.979 2.846 1.133 1.00 0.00 C ATOM 582 O PHE A 39 2.523 3.806 1.680 1.00 0.00 O ATOM 583 CB PHE A 39 0.357 2.694 -0.766 1.00 0.00 C ATOM 584 CG PHE A 39 -0.989 3.096 -1.297 1.00 0.00 C ATOM 585 CD1 PHE A 39 -2.032 2.185 -1.339 1.00 0.00 C ATOM 586 CD2 PHE A 39 -1.212 4.385 -1.754 1.00 0.00 C ATOM 587 CE1 PHE A 39 -3.273 2.551 -1.826 1.00 0.00 C ATOM 588 CE2 PHE A 39 -2.450 4.757 -2.242 1.00 0.00 C ATOM 589 CZ PHE A 39 -3.481 3.839 -2.280 1.00 0.00 C ATOM 0 HA PHE A 39 -0.021 2.102 1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.128 3.268 -1.281 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.532 1.644 -0.999 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -1.874 1.176 -0.987 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.409 5.107 -1.728 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.078 1.832 -1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.611 5.765 -2.594 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.448 4.128 -2.664 1.00 0.00 H new ATOM 599 N SER A 40 2.619 1.717 0.848 1.00 0.00 N ATOM 600 CA SER A 40 4.029 1.535 1.173 1.00 0.00 C ATOM 601 C SER A 40 4.834 1.189 -0.076 1.00 0.00 C ATOM 602 O SER A 40 4.301 0.637 -1.040 1.00 0.00 O ATOM 603 CB SER A 40 4.195 0.433 2.221 1.00 0.00 C ATOM 604 OG SER A 40 3.506 -0.744 1.837 1.00 0.00 O ATOM 0 H SER A 40 2.184 0.915 0.393 1.00 0.00 H new ATOM 0 HA SER A 40 4.406 2.473 1.580 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.254 0.211 2.355 1.00 0.00 H new ATOM 0 HB3 SER A 40 3.818 0.781 3.183 1.00 0.00 H new ATOM 0 HG SER A 40 3.629 -1.433 2.522 1.00 0.00 H new ATOM 610 N CYS A 41 6.121 1.517 -0.052 1.00 0.00 N ATOM 611 CA CYS A 41 7.002 1.243 -1.182 1.00 0.00 C ATOM 612 C CYS A 41 7.367 -0.238 -1.240 1.00 0.00 C ATOM 613 O CYS A 41 7.825 -0.829 -0.262 1.00 0.00 O ATOM 614 CB CYS A 41 8.272 2.089 -1.082 1.00 0.00 C ATOM 615 SG CYS A 41 9.456 1.817 -2.440 1.00 0.00 S ATOM 0 H CYS A 41 6.578 1.973 0.738 1.00 0.00 H new ATOM 0 HA CYS A 41 6.471 1.505 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.993 3.143 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.766 1.873 -0.135 1.00 0.00 H new ATOM 0 HG CYS A 41 9.336 2.769 -3.317 1.00 0.00 H new ATOM 620 N PRO A 42 7.160 -0.852 -2.414 1.00 0.00 N ATOM 621 CA PRO A 42 7.461 -2.271 -2.629 1.00 0.00 C ATOM 622 C PRO A 42 8.960 -2.551 -2.634 1.00 0.00 C ATOM 623 O PRO A 42 9.389 -3.676 -2.889 1.00 0.00 O ATOM 624 CB PRO A 42 6.859 -2.557 -4.006 1.00 0.00 C ATOM 625 CG PRO A 42 6.847 -1.237 -4.696 1.00 0.00 C ATOM 626 CD PRO A 42 6.617 -0.210 -3.622 1.00 0.00 C ATOM 0 HA PRO A 42 7.057 -2.898 -1.834 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.456 -3.285 -4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.853 -2.968 -3.921 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.790 -1.058 -5.212 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.060 -1.197 -5.449 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.130 0.726 -3.845 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.558 0.025 -3.511 1.00 0.00 H new ATOM 634 N GLU A 43 9.751 -1.520 -2.352 1.00 0.00 N ATOM 635 CA GLU A 43 11.203 -1.657 -2.326 1.00 0.00 C ATOM 636 C GLU A 43 11.692 -1.999 -0.921 1.00 0.00 C ATOM 637 O GLU A 43 11.427 -1.285 0.046 1.00 0.00 O ATOM 638 CB GLU A 43 11.868 -0.367 -2.809 1.00 0.00 C ATOM 639 CG GLU A 43 13.379 -0.469 -2.930 1.00 0.00 C ATOM 640 CD GLU A 43 13.820 -1.078 -4.247 1.00 0.00 C ATOM 641 OE1 GLU A 43 13.300 -0.654 -5.300 1.00 0.00 O ATOM 642 OE2 GLU A 43 14.685 -1.979 -4.223 1.00 0.00 O ATOM 0 H GLU A 43 9.411 -0.582 -2.139 1.00 0.00 H new ATOM 0 HA GLU A 43 11.477 -2.472 -2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 43 11.452 -0.095 -3.779 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.621 0.440 -2.119 1.00 0.00 H new ATOM 0 HG2 GLU A 43 13.815 0.525 -2.829 1.00 0.00 H new ATOM 0 HG3 GLU A 43 13.766 -1.072 -2.108 1.00 0.00 H new ATOM 649 N PRO A 44 12.422 -3.117 -0.805 1.00 0.00 N ATOM 650 CA PRO A 44 12.964 -3.580 0.476 1.00 0.00 C ATOM 651 C PRO A 44 14.081 -2.680 0.992 1.00 0.00 C ATOM 652 O PRO A 44 14.050 -2.231 2.138 1.00 0.00 O ATOM 653 CB PRO A 44 13.508 -4.973 0.149 1.00 0.00 C ATOM 654 CG PRO A 44 13.806 -4.931 -1.310 1.00 0.00 C ATOM 655 CD PRO A 44 12.777 -4.017 -1.916 1.00 0.00 C ATOM 0 HA PRO A 44 12.209 -3.576 1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 44 14.403 -5.195 0.730 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.778 -5.748 0.382 1.00 0.00 H new ATOM 0 HG2 PRO A 44 14.814 -4.559 -1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.750 -5.927 -1.749 1.00 0.00 H new ATOM 0 HD2 PRO A 44 13.180 -3.466 -2.766 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.910 -4.571 -2.277 1.00 0.00 H new ATOM 663 N ALA A 45 15.067 -2.420 0.139 1.00 0.00 N ATOM 664 CA ALA A 45 16.192 -1.571 0.509 1.00 0.00 C ATOM 665 C ALA A 45 15.716 -0.196 0.967 1.00 0.00 C ATOM 666 O ALA A 45 16.117 0.291 2.025 1.00 0.00 O ATOM 667 CB ALA A 45 17.157 -1.435 -0.659 1.00 0.00 C ATOM 0 H ALA A 45 15.109 -2.785 -0.812 1.00 0.00 H new ATOM 0 HA ALA A 45 16.712 -2.043 1.343 1.00 0.00 H new ATOM 0 HB1 ALA A 45 17.993 -0.798 -0.368 1.00 0.00 H new ATOM 0 HB2 ALA A 45 17.531 -2.420 -0.938 1.00 0.00 H new ATOM 0 HB3 ALA A 45 16.639 -0.989 -1.509 1.00 0.00 H new ATOM 673 N CYS A 46 14.860 0.426 0.163 1.00 0.00 N ATOM 674 CA CYS A 46 14.330 1.746 0.484 1.00 0.00 C ATOM 675 C CYS A 46 13.455 1.691 1.733 1.00 0.00 C ATOM 676 O CYS A 46 13.638 2.469 2.668 1.00 0.00 O ATOM 677 CB CYS A 46 13.524 2.295 -0.694 1.00 0.00 C ATOM 678 SG CYS A 46 12.166 3.410 -0.211 1.00 0.00 S ATOM 0 H CYS A 46 14.518 0.037 -0.716 1.00 0.00 H new ATOM 0 HA CYS A 46 15.171 2.411 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 46 14.198 2.829 -1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 46 13.110 1.459 -1.258 1.00 0.00 H new ATOM 0 HG CYS A 46 11.084 3.078 -0.850 1.00 0.00 H new ATOM 683 N GLY A 47 12.501 0.765 1.740 1.00 0.00 N ATOM 684 CA GLY A 47 11.611 0.625 2.877 1.00 0.00 C ATOM 685 C GLY A 47 11.240 1.961 3.491 1.00 0.00 C ATOM 686 O GLY A 47 11.615 2.257 4.625 1.00 0.00 O ATOM 0 H GLY A 47 12.329 0.109 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.704 0.109 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.088 0.001 3.633 1.00 0.00 H new ATOM 690 N LYS A 48 10.501 2.770 2.739 1.00 0.00 N ATOM 691 CA LYS A 48 10.079 4.083 3.214 1.00 0.00 C ATOM 692 C LYS A 48 8.575 4.267 3.038 1.00 0.00 C ATOM 693 O LYS A 48 8.044 4.102 1.940 1.00 0.00 O ATOM 694 CB LYS A 48 10.830 5.185 2.464 1.00 0.00 C ATOM 695 CG LYS A 48 12.282 5.328 2.887 1.00 0.00 C ATOM 696 CD LYS A 48 12.874 6.644 2.410 1.00 0.00 C ATOM 697 CE LYS A 48 14.196 6.943 3.101 1.00 0.00 C ATOM 698 NZ LYS A 48 14.611 8.361 2.915 1.00 0.00 N ATOM 0 H LYS A 48 10.182 2.540 1.798 1.00 0.00 H new ATOM 0 HA LYS A 48 10.314 4.151 4.276 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.791 4.977 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.319 6.134 2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 48 12.353 5.268 3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 48 12.863 4.499 2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.026 6.606 1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 48 12.170 7.453 2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 48 14.106 6.728 4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 48 14.969 6.284 2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.516 8.524 3.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 14.722 8.560 1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.885 8.990 3.314 1.00 0.00 H new ATOM 712 N SER A 49 7.894 4.610 4.127 1.00 0.00 N ATOM 713 CA SER A 49 6.451 4.815 4.093 1.00 0.00 C ATOM 714 C SER A 49 6.110 6.299 4.187 1.00 0.00 C ATOM 715 O SER A 49 6.864 7.086 4.760 1.00 0.00 O ATOM 716 CB SER A 49 5.779 4.052 5.237 1.00 0.00 C ATOM 717 OG SER A 49 4.410 4.399 5.346 1.00 0.00 O ATOM 0 H SER A 49 8.319 4.752 5.044 1.00 0.00 H new ATOM 0 HA SER A 49 6.077 4.434 3.143 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.873 2.979 5.068 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.289 4.273 6.175 1.00 0.00 H new ATOM 0 HG SER A 49 4.003 3.897 6.083 1.00 0.00 H new ATOM 723 N PHE A 50 4.968 6.674 3.620 1.00 0.00 N ATOM 724 CA PHE A 50 4.526 8.064 3.638 1.00 0.00 C ATOM 725 C PHE A 50 3.016 8.152 3.839 1.00 0.00 C ATOM 726 O PHE A 50 2.276 7.245 3.463 1.00 0.00 O ATOM 727 CB PHE A 50 4.920 8.764 2.336 1.00 0.00 C ATOM 728 CG PHE A 50 6.310 8.431 1.874 1.00 0.00 C ATOM 729 CD1 PHE A 50 7.415 8.925 2.548 1.00 0.00 C ATOM 730 CD2 PHE A 50 6.512 7.625 0.765 1.00 0.00 C ATOM 731 CE1 PHE A 50 8.695 8.621 2.124 1.00 0.00 C ATOM 732 CE2 PHE A 50 7.789 7.317 0.337 1.00 0.00 C ATOM 733 CZ PHE A 50 8.883 7.815 1.018 1.00 0.00 C ATOM 0 H PHE A 50 4.332 6.035 3.143 1.00 0.00 H new ATOM 0 HA PHE A 50 5.016 8.564 4.474 1.00 0.00 H new ATOM 0 HB2 PHE A 50 4.211 8.489 1.556 1.00 0.00 H new ATOM 0 HB3 PHE A 50 4.840 9.842 2.474 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.275 9.555 3.414 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.661 7.233 0.229 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.548 9.014 2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 50 7.932 6.688 -0.529 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.882 7.575 0.687 1.00 0.00 H new ATOM 743 N ASN A 51 2.568 9.252 4.436 1.00 0.00 N ATOM 744 CA ASN A 51 1.147 9.459 4.689 1.00 0.00 C ATOM 745 C ASN A 51 0.478 10.146 3.502 1.00 0.00 C ATOM 746 O ASN A 51 -0.633 9.788 3.109 1.00 0.00 O ATOM 747 CB ASN A 51 0.949 10.295 5.954 1.00 0.00 C ATOM 748 CG ASN A 51 1.476 9.600 7.195 1.00 0.00 C ATOM 749 OD1 ASN A 51 2.684 9.425 7.356 1.00 0.00 O ATOM 750 ND2 ASN A 51 0.570 9.200 8.079 1.00 0.00 N ATOM 0 H ASN A 51 3.168 10.013 4.753 1.00 0.00 H new ATOM 0 HA ASN A 51 0.683 8.483 4.831 1.00 0.00 H new ATOM 0 HB2 ASN A 51 1.454 11.254 5.836 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.112 10.508 6.083 1.00 0.00 H new ATOM 0 HD21 ASN A 51 0.865 8.727 8.933 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.421 9.366 7.904 1.00 0.00 H new ATOM 757 N PHE A 52 1.162 11.134 2.935 1.00 0.00 N ATOM 758 CA PHE A 52 0.634 11.872 1.793 1.00 0.00 C ATOM 759 C PHE A 52 1.026 11.197 0.481 1.00 0.00 C ATOM 760 O PHE A 52 2.207 11.093 0.152 1.00 0.00 O ATOM 761 CB PHE A 52 1.145 13.314 1.810 1.00 0.00 C ATOM 762 CG PHE A 52 0.314 14.234 2.659 1.00 0.00 C ATOM 763 CD1 PHE A 52 -0.845 14.803 2.156 1.00 0.00 C ATOM 764 CD2 PHE A 52 0.693 14.530 3.958 1.00 0.00 C ATOM 765 CE1 PHE A 52 -1.612 15.650 2.934 1.00 0.00 C ATOM 766 CE2 PHE A 52 -0.070 15.375 4.741 1.00 0.00 C ATOM 767 CZ PHE A 52 -1.223 15.937 4.228 1.00 0.00 C ATOM 0 H PHE A 52 2.083 11.442 3.247 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.453 11.878 1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.172 13.323 2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.167 13.695 0.789 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.153 14.582 1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.595 14.096 4.363 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.514 16.087 2.531 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.235 15.596 5.753 1.00 0.00 H new ATOM 0 HZ PHE A 52 -1.819 16.600 4.838 1.00 0.00 H new ATOM 777 N LYS A 53 0.025 10.739 -0.263 1.00 0.00 N ATOM 778 CA LYS A 53 0.262 10.075 -1.539 1.00 0.00 C ATOM 779 C LYS A 53 1.157 10.924 -2.437 1.00 0.00 C ATOM 780 O LYS A 53 2.057 10.408 -3.100 1.00 0.00 O ATOM 781 CB LYS A 53 -1.066 9.793 -2.246 1.00 0.00 C ATOM 782 CG LYS A 53 -0.926 8.915 -3.477 1.00 0.00 C ATOM 783 CD LYS A 53 -0.397 9.701 -4.665 1.00 0.00 C ATOM 784 CE LYS A 53 -0.896 9.125 -5.981 1.00 0.00 C ATOM 785 NZ LYS A 53 -2.309 9.509 -6.255 1.00 0.00 N ATOM 0 H LYS A 53 -0.959 10.816 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 53 0.768 9.131 -1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.747 9.313 -1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -1.522 10.740 -2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.253 8.086 -3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.894 8.482 -3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -0.708 10.742 -4.581 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.693 9.692 -4.653 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.260 9.475 -6.795 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.813 8.038 -5.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -2.740 8.813 -6.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -2.842 9.532 -5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.334 10.450 -6.697 1.00 0.00 H new ATOM 799 N LYS A 54 0.906 12.228 -2.451 1.00 0.00 N ATOM 800 CA LYS A 54 1.690 13.150 -3.264 1.00 0.00 C ATOM 801 C LYS A 54 3.184 12.911 -3.070 1.00 0.00 C ATOM 802 O LYS A 54 3.990 13.206 -3.953 1.00 0.00 O ATOM 803 CB LYS A 54 1.344 14.598 -2.909 1.00 0.00 C ATOM 804 CG LYS A 54 1.495 14.914 -1.431 1.00 0.00 C ATOM 805 CD LYS A 54 1.881 16.367 -1.209 1.00 0.00 C ATOM 806 CE LYS A 54 0.655 17.264 -1.140 1.00 0.00 C ATOM 807 NZ LYS A 54 0.047 17.271 0.219 1.00 0.00 N ATOM 0 H LYS A 54 0.165 12.671 -1.908 1.00 0.00 H new ATOM 0 HA LYS A 54 1.444 12.971 -4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.985 15.267 -3.483 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.317 14.802 -3.213 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.558 14.702 -0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.253 14.264 -0.994 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.451 16.456 -0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.532 16.700 -2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.933 18.281 -1.418 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.084 16.925 -1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.858 17.783 0.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.117 16.293 0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.691 17.743 0.885 1.00 0.00 H new ATOM 821 N HIS A 55 3.547 12.374 -1.909 1.00 0.00 N ATOM 822 CA HIS A 55 4.944 12.094 -1.600 1.00 0.00 C ATOM 823 C HIS A 55 5.367 10.744 -2.173 1.00 0.00 C ATOM 824 O HIS A 55 6.380 10.642 -2.866 1.00 0.00 O ATOM 825 CB HIS A 55 5.168 12.112 -0.088 1.00 0.00 C ATOM 826 CG HIS A 55 5.287 13.491 0.484 1.00 0.00 C ATOM 827 ND1 HIS A 55 5.102 13.770 1.821 1.00 0.00 N ATOM 828 CD2 HIS A 55 5.575 14.673 -0.109 1.00 0.00 C ATOM 829 CE1 HIS A 55 5.270 15.064 2.027 1.00 0.00 C ATOM 830 NE2 HIS A 55 5.558 15.635 0.871 1.00 0.00 N ATOM 0 H HIS A 55 2.893 12.124 -1.167 1.00 0.00 H new ATOM 0 HA HIS A 55 5.555 12.872 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 55 4.341 11.596 0.400 1.00 0.00 H new ATOM 0 HB3 HIS A 55 6.074 11.552 0.143 1.00 0.00 H new ATOM 0 HD2 HIS A 55 5.780 14.830 -1.158 1.00 0.00 H new ATOM 0 HE1 HIS A 55 5.186 15.569 2.978 1.00 0.00 H new ATOM 0 HE2 HIS A 55 5.738 16.629 0.729 1.00 0.00 H new ATOM 838 N LEU A 56 4.586 9.711 -1.878 1.00 0.00 N ATOM 839 CA LEU A 56 4.880 8.367 -2.363 1.00 0.00 C ATOM 840 C LEU A 56 5.162 8.379 -3.862 1.00 0.00 C ATOM 841 O LEU A 56 6.106 7.742 -4.332 1.00 0.00 O ATOM 842 CB LEU A 56 3.711 7.428 -2.060 1.00 0.00 C ATOM 843 CG LEU A 56 4.077 5.969 -1.784 1.00 0.00 C ATOM 844 CD1 LEU A 56 2.879 5.214 -1.230 1.00 0.00 C ATOM 845 CD2 LEU A 56 4.592 5.300 -3.050 1.00 0.00 C ATOM 0 H LEU A 56 3.744 9.778 -1.305 1.00 0.00 H new ATOM 0 HA LEU A 56 5.770 8.007 -1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.173 7.817 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.021 7.455 -2.903 1.00 0.00 H new ATOM 0 HG LEU A 56 4.871 5.948 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.158 4.178 -1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.554 5.679 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.064 5.243 -1.953 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.848 4.262 -2.835 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.819 5.332 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.478 5.826 -3.405 1.00 0.00 H new ATOM 857 N LYS A 57 4.340 9.108 -4.608 1.00 0.00 N ATOM 858 CA LYS A 57 4.502 9.207 -6.054 1.00 0.00 C ATOM 859 C LYS A 57 5.842 9.843 -6.409 1.00 0.00 C ATOM 860 O LYS A 57 6.704 9.202 -7.010 1.00 0.00 O ATOM 861 CB LYS A 57 3.361 10.025 -6.661 1.00 0.00 C ATOM 862 CG LYS A 57 3.456 10.176 -8.170 1.00 0.00 C ATOM 863 CD LYS A 57 2.260 10.926 -8.732 1.00 0.00 C ATOM 864 CE LYS A 57 2.581 11.559 -10.077 1.00 0.00 C ATOM 865 NZ LYS A 57 1.378 12.177 -10.700 1.00 0.00 N ATOM 0 H LYS A 57 3.554 9.640 -4.235 1.00 0.00 H new ATOM 0 HA LYS A 57 4.477 8.199 -6.467 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.412 9.551 -6.411 1.00 0.00 H new ATOM 0 HB3 LYS A 57 3.352 11.015 -6.205 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.373 10.707 -8.426 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.519 9.191 -8.632 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.419 10.241 -8.842 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.951 11.700 -8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.353 12.318 -9.946 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.988 10.802 -10.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.638 12.598 -11.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.651 11.448 -10.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.004 12.917 -10.073 1.00 0.00 H new ATOM 879 N GLU A 58 6.011 11.106 -6.031 1.00 0.00 N ATOM 880 CA GLU A 58 7.248 11.827 -6.310 1.00 0.00 C ATOM 881 C GLU A 58 8.461 11.029 -5.842 1.00 0.00 C ATOM 882 O GLU A 58 9.560 11.177 -6.378 1.00 0.00 O ATOM 883 CB GLU A 58 7.231 13.197 -5.627 1.00 0.00 C ATOM 884 CG GLU A 58 6.818 13.143 -4.166 1.00 0.00 C ATOM 885 CD GLU A 58 7.963 12.755 -3.250 1.00 0.00 C ATOM 886 OE1 GLU A 58 9.043 12.400 -3.768 1.00 0.00 O ATOM 887 OE2 GLU A 58 7.779 12.807 -2.016 1.00 0.00 O ATOM 0 H GLU A 58 5.308 11.651 -5.531 1.00 0.00 H new ATOM 0 HA GLU A 58 7.321 11.967 -7.389 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.223 13.642 -5.699 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.547 13.854 -6.165 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.431 14.117 -3.865 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.005 12.427 -4.048 1.00 0.00 H new ATOM 894 N HIS A 59 8.253 10.181 -4.839 1.00 0.00 N ATOM 895 CA HIS A 59 9.329 9.358 -4.299 1.00 0.00 C ATOM 896 C HIS A 59 9.716 8.256 -5.280 1.00 0.00 C ATOM 897 O HIS A 59 10.871 8.158 -5.693 1.00 0.00 O ATOM 898 CB HIS A 59 8.908 8.743 -2.964 1.00 0.00 C ATOM 899 CG HIS A 59 9.617 7.463 -2.644 1.00 0.00 C ATOM 900 ND1 HIS A 59 10.806 7.416 -1.947 1.00 0.00 N ATOM 901 CD2 HIS A 59 9.297 6.179 -2.928 1.00 0.00 C ATOM 902 CE1 HIS A 59 11.187 6.158 -1.818 1.00 0.00 C ATOM 903 NE2 HIS A 59 10.289 5.387 -2.404 1.00 0.00 N ATOM 0 H HIS A 59 7.350 10.046 -4.384 1.00 0.00 H new ATOM 0 HA HIS A 59 10.197 9.998 -4.139 1.00 0.00 H new ATOM 0 HB2 HIS A 59 9.096 9.462 -2.167 1.00 0.00 H new ATOM 0 HB3 HIS A 59 7.834 8.559 -2.981 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.424 5.840 -3.466 1.00 0.00 H new ATOM 0 HE1 HIS A 59 12.082 5.817 -1.318 1.00 0.00 H new ATOM 0 HE2 HIS A 59 10.326 4.369 -2.459 1.00 0.00 H new ATOM 911 N MET A 60 8.743 7.430 -5.649 1.00 0.00 N ATOM 912 CA MET A 60 8.982 6.336 -6.582 1.00 0.00 C ATOM 913 C MET A 60 9.846 6.798 -7.752 1.00 0.00 C ATOM 914 O MET A 60 10.775 6.102 -8.164 1.00 0.00 O ATOM 915 CB MET A 60 7.655 5.781 -7.102 1.00 0.00 C ATOM 916 CG MET A 60 6.790 5.159 -6.018 1.00 0.00 C ATOM 917 SD MET A 60 5.697 3.873 -6.653 1.00 0.00 S ATOM 918 CE MET A 60 6.567 2.399 -6.124 1.00 0.00 C ATOM 0 H MET A 60 7.781 7.498 -5.316 1.00 0.00 H new ATOM 0 HA MET A 60 9.514 5.548 -6.049 1.00 0.00 H new ATOM 0 HB2 MET A 60 7.098 6.585 -7.583 1.00 0.00 H new ATOM 0 HB3 MET A 60 7.859 5.032 -7.867 1.00 0.00 H new ATOM 0 HG2 MET A 60 7.432 4.736 -5.245 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.192 5.938 -5.545 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.858 1.578 -6.012 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.317 2.132 -6.869 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.056 2.588 -5.168 1.00 0.00 H new ATOM 928 N LYS A 61 9.535 7.975 -8.282 1.00 0.00 N ATOM 929 CA LYS A 61 10.283 8.531 -9.404 1.00 0.00 C ATOM 930 C LYS A 61 11.785 8.392 -9.178 1.00 0.00 C ATOM 931 O LYS A 61 12.533 8.055 -10.097 1.00 0.00 O ATOM 932 CB LYS A 61 9.921 10.005 -9.604 1.00 0.00 C ATOM 933 CG LYS A 61 8.447 10.236 -9.887 1.00 0.00 C ATOM 934 CD LYS A 61 8.063 11.692 -9.689 1.00 0.00 C ATOM 935 CE LYS A 61 8.284 12.504 -10.956 1.00 0.00 C ATOM 936 NZ LYS A 61 7.629 13.839 -10.881 1.00 0.00 N ATOM 0 H LYS A 61 8.770 8.563 -7.953 1.00 0.00 H new ATOM 0 HA LYS A 61 10.015 7.972 -10.301 1.00 0.00 H new ATOM 0 HB2 LYS A 61 10.203 10.564 -8.712 1.00 0.00 H new ATOM 0 HB3 LYS A 61 10.508 10.406 -10.430 1.00 0.00 H new ATOM 0 HG2 LYS A 61 8.220 9.935 -10.910 1.00 0.00 H new ATOM 0 HG3 LYS A 61 7.846 9.608 -9.229 1.00 0.00 H new ATOM 0 HD2 LYS A 61 7.016 11.756 -9.392 1.00 0.00 H new ATOM 0 HD3 LYS A 61 8.651 12.117 -8.876 1.00 0.00 H new ATOM 0 HE2 LYS A 61 9.353 12.633 -11.123 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.892 11.955 -11.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.803 14.361 -11.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.605 13.716 -10.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.021 14.373 -10.080 1.00 0.00 H new ATOM 950 N LEU A 62 12.221 8.653 -7.950 1.00 0.00 N ATOM 951 CA LEU A 62 13.635 8.555 -7.603 1.00 0.00 C ATOM 952 C LEU A 62 14.184 7.173 -7.941 1.00 0.00 C ATOM 953 O LEU A 62 15.307 7.042 -8.430 1.00 0.00 O ATOM 954 CB LEU A 62 13.836 8.847 -6.115 1.00 0.00 C ATOM 955 CG LEU A 62 13.600 7.673 -5.163 1.00 0.00 C ATOM 956 CD1 LEU A 62 14.836 6.791 -5.087 1.00 0.00 C ATOM 957 CD2 LEU A 62 13.216 8.178 -3.780 1.00 0.00 C ATOM 0 H LEU A 62 11.616 8.934 -7.178 1.00 0.00 H new ATOM 0 HA LEU A 62 14.180 9.295 -8.189 1.00 0.00 H new ATOM 0 HB2 LEU A 62 14.854 9.207 -5.970 1.00 0.00 H new ATOM 0 HB3 LEU A 62 13.167 9.659 -5.831 1.00 0.00 H new ATOM 0 HG LEU A 62 12.776 7.074 -5.551 1.00 0.00 H new ATOM 0 HD11 LEU A 62 14.650 5.961 -4.405 1.00 0.00 H new ATOM 0 HD12 LEU A 62 15.066 6.401 -6.079 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.680 7.377 -4.723 1.00 0.00 H new ATOM 0 HD21 LEU A 62 13.052 7.330 -3.116 1.00 0.00 H new ATOM 0 HD22 LEU A 62 14.019 8.799 -3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 62 12.302 8.767 -3.849 1.00 0.00 H new ATOM 969 N HIS A 63 13.385 6.144 -7.679 1.00 0.00 N ATOM 970 CA HIS A 63 13.790 4.771 -7.958 1.00 0.00 C ATOM 971 C HIS A 63 14.045 4.572 -9.449 1.00 0.00 C ATOM 972 O HIS A 63 15.036 3.956 -9.842 1.00 0.00 O ATOM 973 CB HIS A 63 12.717 3.792 -7.478 1.00 0.00 C ATOM 974 CG HIS A 63 12.733 3.565 -5.998 1.00 0.00 C ATOM 975 ND1 HIS A 63 13.771 2.934 -5.345 1.00 0.00 N ATOM 976 CD2 HIS A 63 11.832 3.890 -5.042 1.00 0.00 C ATOM 977 CE1 HIS A 63 13.506 2.879 -4.051 1.00 0.00 C ATOM 978 NE2 HIS A 63 12.335 3.453 -3.842 1.00 0.00 N ATOM 0 H HIS A 63 12.453 6.235 -7.274 1.00 0.00 H new ATOM 0 HA HIS A 63 14.717 4.576 -7.419 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.737 4.169 -7.769 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.855 2.837 -7.985 1.00 0.00 H new ATOM 0 HD1 HIS A 63 14.612 2.567 -5.791 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.892 4.399 -5.195 1.00 0.00 H new ATOM 0 HE1 HIS A 63 14.139 2.440 -3.294 1.00 0.00 H new