USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 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 -80:sc= -0.582 USER MOD Set 1.2: A 46 CYS SG : rot -134:sc= 0.829 USER MOD Set 1.3: A 48 LYS NZ :NH3+ -131:sc= 0.372 (180deg=0) USER MOD Set 1.4: A 59 HIS : no HD1:sc= -3.75 K(o=-3,f=-4.3) USER MOD Set 1.5: A 63 HIS : no HD1:sc= 0.176 K(o=-3,f=-4.9) USER MOD Set 2.1: A 10 CYS SG : rot 90:sc= 0.14 USER MOD Set 2.2: A 15 CYS SG : rot -168:sc= -4.25! USER MOD Set 2.3: A 28 HIS : no HD1:sc= -2.59 K(o=-15,f=-23!) USER MOD Set 2.4: A 32 GLN :FLIP amide:sc= -8.43! C(o=-17!,f=-15!) USER MOD Set 2.5: A 33 HIS : no HD1:sc= 0.00971 K(o=-15,f=-18) USER MOD Single : A 8 MET CE :methyl 153:sc= -0.391 (180deg=-1.47) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.17 K(o=-1.2,f=-10!) USER MOD Single : A 23 GLN : amide:sc= -0.0613 K(o=-0.061,f=-1.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0261 K(o=-0.026,f=-0.64!) USER MOD Single : A 27 HIS : no HD1:sc= -9.33! C(o=-9.3!,f=-16!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.43) USER MOD Single : A 53 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.474) USER MOD Single : A 54 LYS NZ :NH3+ 162:sc= -0.0246 (180deg=-0.233) USER MOD Single : A 55 HIS : no HE2:sc= 0.00985 X(o=0.0098,f=-0.13) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl -137:sc= -0.494 (180deg=-2.05!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -28.952 3.450 -11.274 1.00 0.00 N ATOM 60 CA GLY A 7 -27.725 3.360 -10.504 1.00 0.00 C ATOM 61 C GLY A 7 -27.290 4.702 -9.949 1.00 0.00 C ATOM 62 O GLY A 7 -27.589 5.747 -10.527 1.00 0.00 O ATOM 0 HA2 GLY A 7 -27.866 2.659 -9.682 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -26.933 2.957 -11.135 1.00 0.00 H new ATOM 66 N MET A 8 -26.582 4.673 -8.824 1.00 0.00 N ATOM 67 CA MET A 8 -26.105 5.897 -8.191 1.00 0.00 C ATOM 68 C MET A 8 -24.589 6.015 -8.308 1.00 0.00 C ATOM 69 O MET A 8 -23.834 5.300 -7.649 1.00 0.00 O ATOM 70 CB MET A 8 -26.519 5.929 -6.718 1.00 0.00 C ATOM 71 CG MET A 8 -28.023 5.867 -6.508 1.00 0.00 C ATOM 72 SD MET A 8 -28.789 7.499 -6.481 1.00 0.00 S ATOM 73 CE MET A 8 -28.534 7.965 -4.771 1.00 0.00 C ATOM 0 H MET A 8 -26.326 3.816 -8.333 1.00 0.00 H new ATOM 0 HA MET A 8 -26.558 6.744 -8.707 1.00 0.00 H new ATOM 0 HB2 MET A 8 -26.053 5.091 -6.200 1.00 0.00 H new ATOM 0 HB3 MET A 8 -26.134 6.840 -6.261 1.00 0.00 H new ATOM 0 HG2 MET A 8 -28.473 5.272 -7.303 1.00 0.00 H new ATOM 0 HG3 MET A 8 -28.234 5.355 -5.569 1.00 0.00 H new ATOM 0 HE1 MET A 8 -28.495 9.051 -4.692 1.00 0.00 H new ATOM 0 HE2 MET A 8 -29.357 7.587 -4.164 1.00 0.00 H new ATOM 0 HE3 MET A 8 -27.595 7.541 -4.414 1.00 0.00 H new ATOM 83 N PRO A 9 -24.131 6.937 -9.167 1.00 0.00 N ATOM 84 CA PRO A 9 -22.701 7.170 -9.391 1.00 0.00 C ATOM 85 C PRO A 9 -22.023 7.813 -8.186 1.00 0.00 C ATOM 86 O PRO A 9 -22.661 8.523 -7.408 1.00 0.00 O ATOM 87 CB PRO A 9 -22.679 8.122 -10.589 1.00 0.00 C ATOM 88 CG PRO A 9 -23.993 8.822 -10.540 1.00 0.00 C ATOM 89 CD PRO A 9 -24.973 7.824 -9.987 1.00 0.00 C ATOM 0 HA PRO A 9 -22.158 6.240 -9.559 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -21.851 8.828 -10.519 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -22.555 7.578 -11.525 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -23.940 9.708 -9.908 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -24.294 9.156 -11.533 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -25.746 8.308 -9.391 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -25.480 7.276 -10.781 1.00 0.00 H new ATOM 97 N CYS A 10 -20.726 7.562 -8.038 1.00 0.00 N ATOM 98 CA CYS A 10 -19.961 8.117 -6.928 1.00 0.00 C ATOM 99 C CYS A 10 -19.742 9.615 -7.114 1.00 0.00 C ATOM 100 O CYS A 10 -19.265 10.059 -8.158 1.00 0.00 O ATOM 101 CB CYS A 10 -18.613 7.405 -6.804 1.00 0.00 C ATOM 102 SG CYS A 10 -17.571 8.016 -5.441 1.00 0.00 S ATOM 0 H CYS A 10 -20.183 6.977 -8.673 1.00 0.00 H new ATOM 0 HA CYS A 10 -20.532 7.962 -6.012 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -18.789 6.339 -6.662 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -18.068 7.516 -7.741 1.00 0.00 H new ATOM 0 HG CYS A 10 -17.828 7.340 -4.361 1.00 0.00 H new ATOM 107 N ASP A 11 -20.095 10.390 -6.093 1.00 0.00 N ATOM 108 CA ASP A 11 -19.936 11.839 -6.143 1.00 0.00 C ATOM 109 C ASP A 11 -18.505 12.216 -6.515 1.00 0.00 C ATOM 110 O ASP A 11 -18.280 13.119 -7.321 1.00 0.00 O ATOM 111 CB ASP A 11 -20.306 12.460 -4.795 1.00 0.00 C ATOM 112 CG ASP A 11 -20.112 13.963 -4.778 1.00 0.00 C ATOM 113 OD1 ASP A 11 -20.469 14.619 -5.779 1.00 0.00 O ATOM 114 OD2 ASP A 11 -19.603 14.485 -3.763 1.00 0.00 O ATOM 0 H ASP A 11 -20.493 10.039 -5.222 1.00 0.00 H new ATOM 0 HA ASP A 11 -20.606 12.228 -6.910 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -21.346 12.228 -4.564 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -19.697 12.009 -4.011 1.00 0.00 H new ATOM 119 N PHE A 12 -17.541 11.520 -5.922 1.00 0.00 N ATOM 120 CA PHE A 12 -16.132 11.783 -6.189 1.00 0.00 C ATOM 121 C PHE A 12 -15.829 11.660 -7.680 1.00 0.00 C ATOM 122 O PHE A 12 -16.083 10.631 -8.307 1.00 0.00 O ATOM 123 CB PHE A 12 -15.251 10.816 -5.396 1.00 0.00 C ATOM 124 CG PHE A 12 -13.913 11.388 -5.028 1.00 0.00 C ATOM 125 CD1 PHE A 12 -13.086 11.931 -5.998 1.00 0.00 C ATOM 126 CD2 PHE A 12 -13.481 11.385 -3.711 1.00 0.00 C ATOM 127 CE1 PHE A 12 -11.853 12.458 -5.662 1.00 0.00 C ATOM 128 CE2 PHE A 12 -12.250 11.911 -3.369 1.00 0.00 C ATOM 129 CZ PHE A 12 -11.435 12.449 -4.345 1.00 0.00 C ATOM 0 H PHE A 12 -17.710 10.769 -5.253 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.913 12.803 -5.875 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -15.775 10.523 -4.486 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -15.101 9.910 -5.983 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -13.408 11.943 -7.029 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -14.114 10.966 -2.943 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -11.217 12.876 -6.428 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.926 11.901 -2.339 1.00 0.00 H new ATOM 0 HZ PHE A 12 -10.473 12.862 -4.080 1.00 0.00 H new ATOM 139 N PRO A 13 -15.274 12.733 -8.261 1.00 0.00 N ATOM 140 CA PRO A 13 -14.925 12.771 -9.684 1.00 0.00 C ATOM 141 C PRO A 13 -13.747 11.861 -10.016 1.00 0.00 C ATOM 142 O PRO A 13 -12.779 11.782 -9.261 1.00 0.00 O ATOM 143 CB PRO A 13 -14.550 14.237 -9.919 1.00 0.00 C ATOM 144 CG PRO A 13 -14.113 14.734 -8.584 1.00 0.00 C ATOM 145 CD PRO A 13 -14.945 13.993 -7.573 1.00 0.00 C ATOM 0 HA PRO A 13 -15.743 12.420 -10.313 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -13.752 14.328 -10.656 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -15.399 14.808 -10.296 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.051 14.548 -8.427 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -14.264 15.810 -8.500 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -14.392 13.815 -6.651 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -15.842 14.551 -7.304 1.00 0.00 H new ATOM 153 N GLY A 14 -13.837 11.174 -11.151 1.00 0.00 N ATOM 154 CA GLY A 14 -12.772 10.278 -11.562 1.00 0.00 C ATOM 155 C GLY A 14 -12.990 8.858 -11.079 1.00 0.00 C ATOM 156 O GLY A 14 -12.794 7.902 -11.829 1.00 0.00 O ATOM 0 H GLY A 14 -14.628 11.222 -11.793 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.698 10.281 -12.649 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.822 10.648 -11.177 1.00 0.00 H new ATOM 160 N CYS A 15 -13.395 8.718 -9.821 1.00 0.00 N ATOM 161 CA CYS A 15 -13.637 7.405 -9.236 1.00 0.00 C ATOM 162 C CYS A 15 -14.233 6.452 -10.268 1.00 0.00 C ATOM 163 O CYS A 15 -13.590 5.490 -10.685 1.00 0.00 O ATOM 164 CB CYS A 15 -14.575 7.524 -8.033 1.00 0.00 C ATOM 165 SG CYS A 15 -15.183 5.927 -7.403 1.00 0.00 S ATOM 0 H CYS A 15 -13.563 9.499 -9.187 1.00 0.00 H new ATOM 0 HA CYS A 15 -12.681 7.001 -8.903 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -14.054 8.045 -7.230 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -15.429 8.141 -8.311 1.00 0.00 H new ATOM 0 HG CYS A 15 -16.154 6.133 -6.564 1.00 0.00 H new ATOM 170 N GLY A 16 -15.469 6.728 -10.676 1.00 0.00 N ATOM 171 CA GLY A 16 -16.132 5.887 -11.655 1.00 0.00 C ATOM 172 C GLY A 16 -16.829 4.699 -11.022 1.00 0.00 C ATOM 173 O GLY A 16 -16.846 3.607 -11.589 1.00 0.00 O ATOM 0 H GLY A 16 -16.022 7.519 -10.346 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -16.861 6.481 -12.205 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -15.399 5.531 -12.379 1.00 0.00 H new ATOM 177 N ARG A 17 -17.404 4.913 -9.843 1.00 0.00 N ATOM 178 CA ARG A 17 -18.104 3.850 -9.131 1.00 0.00 C ATOM 179 C ARG A 17 -19.610 4.092 -9.137 1.00 0.00 C ATOM 180 O ARG A 17 -20.069 5.218 -8.938 1.00 0.00 O ATOM 181 CB ARG A 17 -17.597 3.752 -7.691 1.00 0.00 C ATOM 182 CG ARG A 17 -16.251 3.058 -7.565 1.00 0.00 C ATOM 183 CD ARG A 17 -16.414 1.559 -7.365 1.00 0.00 C ATOM 184 NE ARG A 17 -15.289 0.808 -7.915 1.00 0.00 N ATOM 185 CZ ARG A 17 -14.948 -0.409 -7.507 1.00 0.00 C ATOM 186 NH1 ARG A 17 -15.642 -1.010 -6.551 1.00 0.00 N ATOM 187 NH2 ARG A 17 -13.911 -1.028 -8.056 1.00 0.00 N ATOM 0 H ARG A 17 -17.399 5.812 -9.361 1.00 0.00 H new ATOM 0 HA ARG A 17 -17.903 2.909 -9.644 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -17.519 4.756 -7.273 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -18.331 3.213 -7.092 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -15.659 3.244 -8.461 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -15.700 3.481 -6.725 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -16.508 1.343 -6.301 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -17.338 1.228 -7.840 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.735 1.242 -8.653 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -16.440 -0.538 -6.127 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.378 -1.945 -6.240 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.375 -0.569 -8.792 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.650 -1.963 -7.742 1.00 0.00 H new ATOM 201 N ILE A 18 -20.374 3.029 -9.365 1.00 0.00 N ATOM 202 CA ILE A 18 -21.829 3.127 -9.396 1.00 0.00 C ATOM 203 C ILE A 18 -22.469 2.077 -8.493 1.00 0.00 C ATOM 204 O ILE A 18 -22.030 0.928 -8.452 1.00 0.00 O ATOM 205 CB ILE A 18 -22.374 2.960 -10.826 1.00 0.00 C ATOM 206 CG1 ILE A 18 -21.801 4.041 -11.744 1.00 0.00 C ATOM 207 CG2 ILE A 18 -23.895 3.012 -10.822 1.00 0.00 C ATOM 208 CD1 ILE A 18 -22.091 3.806 -13.209 1.00 0.00 C ATOM 0 H ILE A 18 -20.010 2.091 -9.531 1.00 0.00 H new ATOM 0 HA ILE A 18 -22.087 4.122 -9.032 1.00 0.00 H new ATOM 0 HB ILE A 18 -22.064 1.987 -11.206 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -22.210 5.008 -11.452 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -20.722 4.094 -11.600 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -24.266 2.893 -11.840 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -24.285 2.208 -10.197 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -24.225 3.972 -10.426 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -21.655 4.611 -13.800 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -21.658 2.854 -13.517 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -23.169 3.783 -13.367 1.00 0.00 H new ATOM 220 N PHE A 19 -23.510 2.480 -7.773 1.00 0.00 N ATOM 221 CA PHE A 19 -24.213 1.574 -6.872 1.00 0.00 C ATOM 222 C PHE A 19 -25.718 1.823 -6.914 1.00 0.00 C ATOM 223 O PHE A 19 -26.177 2.950 -6.726 1.00 0.00 O ATOM 224 CB PHE A 19 -23.697 1.743 -5.441 1.00 0.00 C ATOM 225 CG PHE A 19 -22.208 1.924 -5.358 1.00 0.00 C ATOM 226 CD1 PHE A 19 -21.632 3.160 -5.603 1.00 0.00 C ATOM 227 CD2 PHE A 19 -21.384 0.858 -5.035 1.00 0.00 C ATOM 228 CE1 PHE A 19 -20.263 3.329 -5.528 1.00 0.00 C ATOM 229 CE2 PHE A 19 -20.014 1.020 -4.958 1.00 0.00 C ATOM 230 CZ PHE A 19 -19.453 2.258 -5.204 1.00 0.00 C ATOM 0 H PHE A 19 -23.886 3.428 -7.796 1.00 0.00 H new ATOM 0 HA PHE A 19 -24.022 0.553 -7.202 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -24.186 2.605 -4.987 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -23.982 0.869 -4.855 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -22.261 4.001 -5.856 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -21.818 -0.112 -4.841 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -19.826 4.298 -5.722 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -19.383 0.180 -4.706 1.00 0.00 H new ATOM 0 HZ PHE A 19 -18.383 2.388 -5.143 1.00 0.00 H new ATOM 240 N SER A 20 -26.480 0.764 -7.164 1.00 0.00 N ATOM 241 CA SER A 20 -27.933 0.867 -7.236 1.00 0.00 C ATOM 242 C SER A 20 -28.500 1.451 -5.946 1.00 0.00 C ATOM 243 O SER A 20 -29.287 2.397 -5.974 1.00 0.00 O ATOM 244 CB SER A 20 -28.550 -0.508 -7.501 1.00 0.00 C ATOM 245 OG SER A 20 -28.528 -0.818 -8.884 1.00 0.00 O ATOM 0 H SER A 20 -26.116 -0.176 -7.320 1.00 0.00 H new ATOM 0 HA SER A 20 -28.185 1.536 -8.059 1.00 0.00 H new ATOM 0 HB2 SER A 20 -28.002 -1.269 -6.946 1.00 0.00 H new ATOM 0 HB3 SER A 20 -29.577 -0.525 -7.137 1.00 0.00 H new ATOM 0 HG SER A 20 -28.926 -1.702 -9.027 1.00 0.00 H new ATOM 251 N ASN A 21 -28.095 0.880 -4.816 1.00 0.00 N ATOM 252 CA ASN A 21 -28.563 1.344 -3.515 1.00 0.00 C ATOM 253 C ASN A 21 -27.606 2.377 -2.929 1.00 0.00 C ATOM 254 O ASN A 21 -26.416 2.387 -3.247 1.00 0.00 O ATOM 255 CB ASN A 21 -28.709 0.163 -2.552 1.00 0.00 C ATOM 256 CG ASN A 21 -29.345 0.566 -1.236 1.00 0.00 C ATOM 257 OD1 ASN A 21 -28.752 1.301 -0.447 1.00 0.00 O ATOM 258 ND2 ASN A 21 -30.559 0.084 -0.994 1.00 0.00 N ATOM 0 H ASN A 21 -27.444 0.096 -4.775 1.00 0.00 H new ATOM 0 HA ASN A 21 -29.536 1.815 -3.653 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -29.313 -0.613 -3.022 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -27.727 -0.270 -2.361 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -31.038 0.320 -0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -31.013 -0.522 -1.677 1.00 0.00 H new ATOM 265 N ARG A 22 -28.133 3.244 -2.071 1.00 0.00 N ATOM 266 CA ARG A 22 -27.326 4.282 -1.441 1.00 0.00 C ATOM 267 C ARG A 22 -26.366 3.679 -0.419 1.00 0.00 C ATOM 268 O ARG A 22 -25.174 3.983 -0.420 1.00 0.00 O ATOM 269 CB ARG A 22 -28.226 5.316 -0.762 1.00 0.00 C ATOM 270 CG ARG A 22 -28.782 6.360 -1.717 1.00 0.00 C ATOM 271 CD ARG A 22 -29.158 7.639 -0.986 1.00 0.00 C ATOM 272 NE ARG A 22 -27.994 8.479 -0.717 1.00 0.00 N ATOM 273 CZ ARG A 22 -28.067 9.785 -0.488 1.00 0.00 C ATOM 274 NH1 ARG A 22 -29.242 10.398 -0.496 1.00 0.00 N ATOM 275 NH2 ARG A 22 -26.962 10.481 -0.251 1.00 0.00 N ATOM 0 H ARG A 22 -29.115 3.248 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 22 -26.741 4.774 -2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -29.055 4.801 -0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -27.660 5.818 0.023 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -28.042 6.583 -2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -29.659 5.959 -2.226 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -29.879 8.199 -1.582 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -29.649 7.388 -0.046 1.00 0.00 H new ATOM 0 HE ARG A 22 -27.074 8.038 -0.704 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -30.093 9.867 -0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -29.295 11.401 -0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -26.056 10.013 -0.245 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -27.019 11.484 -0.075 1.00 0.00 H new ATOM 289 N GLN A 23 -26.895 2.824 0.450 1.00 0.00 N ATOM 290 CA GLN A 23 -26.085 2.180 1.477 1.00 0.00 C ATOM 291 C GLN A 23 -24.703 1.828 0.939 1.00 0.00 C ATOM 292 O GLN A 23 -23.686 2.144 1.557 1.00 0.00 O ATOM 293 CB GLN A 23 -26.782 0.918 1.989 1.00 0.00 C ATOM 294 CG GLN A 23 -26.169 0.358 3.262 1.00 0.00 C ATOM 295 CD GLN A 23 -26.583 -1.076 3.528 1.00 0.00 C ATOM 296 OE1 GLN A 23 -27.240 -1.708 2.701 1.00 0.00 O ATOM 297 NE2 GLN A 23 -26.201 -1.597 4.688 1.00 0.00 N ATOM 0 H GLN A 23 -27.880 2.561 0.463 1.00 0.00 H new ATOM 0 HA GLN A 23 -25.966 2.882 2.303 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -27.833 1.142 2.170 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -26.748 0.154 1.213 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -25.083 0.411 3.191 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -26.464 0.980 4.107 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -25.657 -1.037 5.344 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -26.451 -2.557 4.923 1.00 0.00 H new ATOM 306 N TYR A 24 -24.672 1.173 -0.217 1.00 0.00 N ATOM 307 CA TYR A 24 -23.414 0.776 -0.837 1.00 0.00 C ATOM 308 C TYR A 24 -22.557 1.996 -1.162 1.00 0.00 C ATOM 309 O TYR A 24 -21.338 1.978 -0.988 1.00 0.00 O ATOM 310 CB TYR A 24 -23.680 -0.028 -2.111 1.00 0.00 C ATOM 311 CG TYR A 24 -23.865 -1.508 -1.865 1.00 0.00 C ATOM 312 CD1 TYR A 24 -24.913 -1.978 -1.084 1.00 0.00 C ATOM 313 CD2 TYR A 24 -22.990 -2.438 -2.415 1.00 0.00 C ATOM 314 CE1 TYR A 24 -25.085 -3.329 -0.856 1.00 0.00 C ATOM 315 CE2 TYR A 24 -23.155 -3.792 -2.194 1.00 0.00 C ATOM 316 CZ TYR A 24 -24.204 -4.232 -1.413 1.00 0.00 C ATOM 317 OH TYR A 24 -24.372 -5.580 -1.190 1.00 0.00 O ATOM 0 H TYR A 24 -25.504 0.906 -0.743 1.00 0.00 H new ATOM 0 HA TYR A 24 -22.871 0.152 -0.128 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -24.572 0.365 -2.599 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -22.849 0.116 -2.802 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -25.606 -1.274 -0.647 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -22.167 -2.096 -3.025 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -25.905 -3.677 -0.245 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -22.467 -4.501 -2.630 1.00 0.00 H new ATOM 0 HH TYR A 24 -23.667 -6.079 -1.654 1.00 0.00 H new ATOM 327 N LEU A 25 -23.205 3.055 -1.635 1.00 0.00 N ATOM 328 CA LEU A 25 -22.504 4.287 -1.985 1.00 0.00 C ATOM 329 C LEU A 25 -21.808 4.882 -0.766 1.00 0.00 C ATOM 330 O LEU A 25 -20.586 5.026 -0.745 1.00 0.00 O ATOM 331 CB LEU A 25 -23.483 5.303 -2.574 1.00 0.00 C ATOM 332 CG LEU A 25 -22.904 6.679 -2.906 1.00 0.00 C ATOM 333 CD1 LEU A 25 -21.815 6.560 -3.961 1.00 0.00 C ATOM 334 CD2 LEU A 25 -24.002 7.622 -3.375 1.00 0.00 C ATOM 0 H LEU A 25 -24.213 3.086 -1.785 1.00 0.00 H new ATOM 0 HA LEU A 25 -21.747 4.046 -2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -23.909 4.881 -3.484 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -24.304 5.437 -1.870 1.00 0.00 H new ATOM 0 HG LEU A 25 -22.461 7.092 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -21.415 7.549 -4.184 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -21.015 5.921 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -22.234 6.125 -4.868 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -23.571 8.596 -3.607 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -24.476 7.213 -4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -24.747 7.733 -2.587 1.00 0.00 H new ATOM 346 N ASN A 26 -22.594 5.224 0.250 1.00 0.00 N ATOM 347 CA ASN A 26 -22.052 5.802 1.475 1.00 0.00 C ATOM 348 C ASN A 26 -20.935 4.930 2.040 1.00 0.00 C ATOM 349 O ASN A 26 -19.876 5.429 2.421 1.00 0.00 O ATOM 350 CB ASN A 26 -23.160 5.971 2.517 1.00 0.00 C ATOM 351 CG ASN A 26 -22.831 7.039 3.542 1.00 0.00 C ATOM 352 OD1 ASN A 26 -21.680 7.186 3.954 1.00 0.00 O ATOM 353 ND2 ASN A 26 -23.843 7.791 3.959 1.00 0.00 N ATOM 0 H ASN A 26 -23.608 5.111 0.249 1.00 0.00 H new ATOM 0 HA ASN A 26 -21.637 6.781 1.233 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -24.092 6.229 2.014 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -23.325 5.021 3.026 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -23.682 8.526 4.648 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -24.781 7.634 3.590 1.00 0.00 H new ATOM 360 N HIS A 27 -21.180 3.625 2.092 1.00 0.00 N ATOM 361 CA HIS A 27 -20.194 2.682 2.610 1.00 0.00 C ATOM 362 C HIS A 27 -18.906 2.740 1.794 1.00 0.00 C ATOM 363 O HIS A 27 -17.807 2.655 2.343 1.00 0.00 O ATOM 364 CB HIS A 27 -20.759 1.261 2.594 1.00 0.00 C ATOM 365 CG HIS A 27 -19.871 0.257 3.262 1.00 0.00 C ATOM 366 ND1 HIS A 27 -20.224 -0.408 4.418 1.00 0.00 N ATOM 367 CD2 HIS A 27 -18.640 -0.196 2.930 1.00 0.00 C ATOM 368 CE1 HIS A 27 -19.247 -1.225 4.768 1.00 0.00 C ATOM 369 NE2 HIS A 27 -18.274 -1.116 3.882 1.00 0.00 N ATOM 0 H HIS A 27 -22.052 3.196 1.782 1.00 0.00 H new ATOM 0 HA HIS A 27 -19.964 2.962 3.638 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -21.731 1.260 3.087 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -20.925 0.956 1.561 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -18.054 0.109 2.075 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -19.244 -1.872 5.632 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -17.394 -1.631 3.901 1.00 0.00 H new ATOM 377 N HIS A 28 -19.050 2.884 0.480 1.00 0.00 N ATOM 378 CA HIS A 28 -17.897 2.952 -0.412 1.00 0.00 C ATOM 379 C HIS A 28 -17.108 4.237 -0.181 1.00 0.00 C ATOM 380 O HIS A 28 -15.877 4.225 -0.150 1.00 0.00 O ATOM 381 CB HIS A 28 -18.349 2.871 -1.870 1.00 0.00 C ATOM 382 CG HIS A 28 -17.418 3.553 -2.824 1.00 0.00 C ATOM 383 ND1 HIS A 28 -16.369 2.907 -3.443 1.00 0.00 N ATOM 384 CD2 HIS A 28 -17.383 4.832 -3.266 1.00 0.00 C ATOM 385 CE1 HIS A 28 -15.728 3.759 -4.223 1.00 0.00 C ATOM 386 NE2 HIS A 28 -16.323 4.935 -4.134 1.00 0.00 N ATOM 0 H HIS A 28 -19.952 2.956 0.010 1.00 0.00 H new ATOM 0 HA HIS A 28 -17.248 2.104 -0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -18.444 1.823 -2.155 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -19.339 3.317 -1.960 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -18.062 5.624 -2.988 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.864 3.532 -4.830 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -16.041 5.781 -4.629 1.00 0.00 H new ATOM 394 N LYS A 29 -17.824 5.345 -0.022 1.00 0.00 N ATOM 395 CA LYS A 29 -17.192 6.639 0.206 1.00 0.00 C ATOM 396 C LYS A 29 -16.558 6.699 1.592 1.00 0.00 C ATOM 397 O LYS A 29 -15.820 7.632 1.909 1.00 0.00 O ATOM 398 CB LYS A 29 -18.217 7.765 0.053 1.00 0.00 C ATOM 399 CG LYS A 29 -18.834 7.843 -1.333 1.00 0.00 C ATOM 400 CD LYS A 29 -19.791 9.016 -1.452 1.00 0.00 C ATOM 401 CE LYS A 29 -20.894 8.944 -0.407 1.00 0.00 C ATOM 402 NZ LYS A 29 -21.878 10.052 -0.561 1.00 0.00 N ATOM 0 H LYS A 29 -18.843 5.373 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.407 6.767 -0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -19.010 7.625 0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -17.736 8.716 0.281 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -18.045 7.939 -2.079 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -19.365 6.916 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -19.240 9.949 -1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -20.233 9.027 -2.448 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -21.409 7.987 -0.488 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -20.454 8.985 0.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -22.613 9.967 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -21.391 10.965 -0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -22.317 9.998 -1.502 1.00 0.00 H new ATOM 416 N LYS A 30 -16.850 5.696 2.414 1.00 0.00 N ATOM 417 CA LYS A 30 -16.306 5.633 3.766 1.00 0.00 C ATOM 418 C LYS A 30 -15.295 4.498 3.893 1.00 0.00 C ATOM 419 O LYS A 30 -14.378 4.560 4.711 1.00 0.00 O ATOM 420 CB LYS A 30 -17.434 5.441 4.782 1.00 0.00 C ATOM 421 CG LYS A 30 -17.147 6.067 6.136 1.00 0.00 C ATOM 422 CD LYS A 30 -16.457 5.086 7.069 1.00 0.00 C ATOM 423 CE LYS A 30 -16.434 5.602 8.500 1.00 0.00 C ATOM 424 NZ LYS A 30 -15.394 6.650 8.695 1.00 0.00 N ATOM 0 H LYS A 30 -17.460 4.916 2.168 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.796 6.575 3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.351 5.871 4.379 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.614 4.374 4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.519 6.948 6.005 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.080 6.405 6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.972 4.126 7.035 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -15.437 4.913 6.727 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -17.412 6.009 8.755 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.246 4.773 9.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.410 6.976 9.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.457 6.255 8.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.587 7.453 8.063 1.00 0.00 H new ATOM 438 N TYR A 31 -15.468 3.464 3.077 1.00 0.00 N ATOM 439 CA TYR A 31 -14.571 2.315 3.099 1.00 0.00 C ATOM 440 C TYR A 31 -13.520 2.423 1.999 1.00 0.00 C ATOM 441 O TYR A 31 -12.319 2.413 2.270 1.00 0.00 O ATOM 442 CB TYR A 31 -15.365 1.018 2.936 1.00 0.00 C ATOM 443 CG TYR A 31 -15.950 0.498 4.230 1.00 0.00 C ATOM 444 CD1 TYR A 31 -16.757 1.304 5.023 1.00 0.00 C ATOM 445 CD2 TYR A 31 -15.696 -0.799 4.658 1.00 0.00 C ATOM 446 CE1 TYR A 31 -17.293 0.834 6.206 1.00 0.00 C ATOM 447 CE2 TYR A 31 -16.229 -1.278 5.840 1.00 0.00 C ATOM 448 CZ TYR A 31 -17.027 -0.457 6.610 1.00 0.00 C ATOM 449 OH TYR A 31 -17.560 -0.930 7.787 1.00 0.00 O ATOM 0 H TYR A 31 -16.221 3.398 2.392 1.00 0.00 H new ATOM 0 HA TYR A 31 -14.062 2.302 4.063 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -16.173 1.184 2.223 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -14.714 0.255 2.509 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -16.969 2.315 4.709 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -15.072 -1.444 4.057 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -17.917 1.474 6.811 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -16.022 -2.289 6.159 1.00 0.00 H new ATOM 0 HH TYR A 31 -17.277 -1.858 7.925 1.00 0.00 H new ATOM 459 N GLN A 32 -13.981 2.527 0.757 1.00 0.00 N ATOM 460 CA GLN A 32 -13.082 2.637 -0.385 1.00 0.00 C ATOM 461 C GLN A 32 -12.347 3.974 -0.373 1.00 0.00 C ATOM 462 O GLN A 32 -11.123 4.022 -0.497 1.00 0.00 O ATOM 463 CB GLN A 32 -13.862 2.483 -1.692 1.00 0.00 C ATOM 464 CG GLN A 32 -14.315 1.058 -1.966 1.00 0.00 C ATOM 465 CD GLN A 32 -15.540 0.671 -1.161 1.00 0.00 C ATOM 466 OE1 GLN A 32 -15.342 0.396 0.123 1.00 0.00 O flip ATOM 467 NE2 GLN A 32 -16.651 0.618 -1.688 1.00 0.00 N flip ATOM 0 H GLN A 32 -14.972 2.537 0.516 1.00 0.00 H new ATOM 0 HA GLN A 32 -12.345 1.837 -0.313 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -14.736 3.134 -1.663 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -13.239 2.823 -2.519 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -14.533 0.948 -3.028 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -13.501 0.371 -1.735 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -16.757 0.838 -2.678 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -17.466 0.354 -1.134 1.00 0.00 H new ATOM 476 N HIS A 33 -13.102 5.057 -0.221 1.00 0.00 N ATOM 477 CA HIS A 33 -12.522 6.395 -0.192 1.00 0.00 C ATOM 478 C HIS A 33 -12.113 6.779 1.227 1.00 0.00 C ATOM 479 O HIS A 33 -11.910 7.956 1.527 1.00 0.00 O ATOM 480 CB HIS A 33 -13.516 7.417 -0.743 1.00 0.00 C ATOM 481 CG HIS A 33 -13.650 7.379 -2.235 1.00 0.00 C ATOM 482 ND1 HIS A 33 -12.570 7.262 -3.084 1.00 0.00 N ATOM 483 CD2 HIS A 33 -14.745 7.442 -3.027 1.00 0.00 C ATOM 484 CE1 HIS A 33 -12.995 7.256 -4.335 1.00 0.00 C ATOM 485 NE2 HIS A 33 -14.312 7.363 -4.328 1.00 0.00 N ATOM 0 H HIS A 33 -14.116 5.035 -0.116 1.00 0.00 H new ATOM 0 HA HIS A 33 -11.631 6.392 -0.820 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -14.493 7.239 -0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -13.203 8.416 -0.440 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.769 7.537 -2.698 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -12.372 7.177 -5.214 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.910 7.384 -5.154 1.00 0.00 H new ATOM 579 N PHE A 39 -1.773 10.476 2.592 1.00 0.00 N ATOM 580 CA PHE A 39 -1.126 9.276 3.108 1.00 0.00 C ATOM 581 C PHE A 39 0.385 9.468 3.196 1.00 0.00 C ATOM 582 O PHE A 39 0.982 10.164 2.374 1.00 0.00 O ATOM 583 CB PHE A 39 -1.447 8.074 2.217 1.00 0.00 C ATOM 584 CG PHE A 39 -1.544 6.778 2.970 1.00 0.00 C ATOM 585 CD1 PHE A 39 -0.405 6.160 3.461 1.00 0.00 C ATOM 586 CD2 PHE A 39 -2.774 6.178 3.188 1.00 0.00 C ATOM 587 CE1 PHE A 39 -0.491 4.968 4.155 1.00 0.00 C ATOM 588 CE2 PHE A 39 -2.866 4.987 3.881 1.00 0.00 C ATOM 589 CZ PHE A 39 -1.723 4.380 4.364 1.00 0.00 C ATOM 0 HA PHE A 39 -1.510 9.089 4.111 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.389 8.256 1.701 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.676 7.983 1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.561 6.615 3.299 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.671 6.647 2.812 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.404 4.497 4.533 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -3.831 4.530 4.045 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.793 3.447 4.904 1.00 0.00 H new ATOM 599 N SER A 40 0.998 8.847 4.199 1.00 0.00 N ATOM 600 CA SER A 40 2.438 8.953 4.398 1.00 0.00 C ATOM 601 C SER A 40 3.125 7.620 4.116 1.00 0.00 C ATOM 602 O SER A 40 2.524 6.555 4.263 1.00 0.00 O ATOM 603 CB SER A 40 2.745 9.405 5.828 1.00 0.00 C ATOM 604 OG SER A 40 4.089 9.836 5.949 1.00 0.00 O ATOM 0 H SER A 40 0.519 8.265 4.886 1.00 0.00 H new ATOM 0 HA SER A 40 2.823 9.696 3.699 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.073 10.216 6.109 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.559 8.584 6.520 1.00 0.00 H new ATOM 0 HG SER A 40 4.259 10.121 6.871 1.00 0.00 H new ATOM 610 N CYS A 41 4.388 7.687 3.709 1.00 0.00 N ATOM 611 CA CYS A 41 5.159 6.488 3.405 1.00 0.00 C ATOM 612 C CYS A 41 5.608 5.790 4.686 1.00 0.00 C ATOM 613 O CYS A 41 6.091 6.418 5.628 1.00 0.00 O ATOM 614 CB CYS A 41 6.377 6.842 2.550 1.00 0.00 C ATOM 615 SG CYS A 41 6.928 5.501 1.448 1.00 0.00 S ATOM 0 H CYS A 41 4.900 8.560 3.582 1.00 0.00 H new ATOM 0 HA CYS A 41 4.518 5.806 2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.142 7.719 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.201 7.119 3.208 1.00 0.00 H new ATOM 0 HG CYS A 41 7.634 4.645 2.126 1.00 0.00 H new ATOM 620 N PRO A 42 5.445 4.459 4.722 1.00 0.00 N ATOM 621 CA PRO A 42 5.828 3.646 5.881 1.00 0.00 C ATOM 622 C PRO A 42 7.340 3.565 6.058 1.00 0.00 C ATOM 623 O PRO A 42 7.833 2.872 6.947 1.00 0.00 O ATOM 624 CB PRO A 42 5.253 2.266 5.552 1.00 0.00 C ATOM 625 CG PRO A 42 5.172 2.234 4.065 1.00 0.00 C ATOM 626 CD PRO A 42 4.876 3.645 3.636 1.00 0.00 C ATOM 0 HA PRO A 42 5.455 4.066 6.815 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.894 1.470 5.931 1.00 0.00 H new ATOM 0 HB3 PRO A 42 4.271 2.128 6.005 1.00 0.00 H new ATOM 0 HG2 PRO A 42 6.108 1.882 3.631 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.390 1.552 3.731 1.00 0.00 H new ATOM 0 HD2 PRO A 42 5.336 3.878 2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.805 3.815 3.525 1.00 0.00 H new ATOM 634 N GLU A 43 8.070 4.278 5.206 1.00 0.00 N ATOM 635 CA GLU A 43 9.527 4.285 5.269 1.00 0.00 C ATOM 636 C GLU A 43 10.033 5.511 6.022 1.00 0.00 C ATOM 637 O GLU A 43 9.645 6.646 5.743 1.00 0.00 O ATOM 638 CB GLU A 43 10.121 4.257 3.859 1.00 0.00 C ATOM 639 CG GLU A 43 10.155 2.870 3.240 1.00 0.00 C ATOM 640 CD GLU A 43 11.399 2.091 3.620 1.00 0.00 C ATOM 641 OE1 GLU A 43 12.504 2.670 3.551 1.00 0.00 O ATOM 642 OE2 GLU A 43 11.269 0.905 3.986 1.00 0.00 O ATOM 0 H GLU A 43 7.677 4.858 4.465 1.00 0.00 H new ATOM 0 HA GLU A 43 9.846 3.393 5.807 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.540 4.918 3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.135 4.655 3.893 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.272 2.314 3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.104 2.959 2.155 1.00 0.00 H new ATOM 649 N PRO A 44 10.920 5.280 7.001 1.00 0.00 N ATOM 650 CA PRO A 44 11.499 6.353 7.815 1.00 0.00 C ATOM 651 C PRO A 44 12.459 7.231 7.020 1.00 0.00 C ATOM 652 O PRO A 44 12.344 8.456 7.026 1.00 0.00 O ATOM 653 CB PRO A 44 12.251 5.598 8.914 1.00 0.00 C ATOM 654 CG PRO A 44 12.568 4.272 8.314 1.00 0.00 C ATOM 655 CD PRO A 44 11.427 3.953 7.389 1.00 0.00 C ATOM 0 HA PRO A 44 10.737 7.035 8.192 1.00 0.00 H new ATOM 0 HB2 PRO A 44 13.158 6.126 9.208 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.640 5.491 9.810 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.513 4.305 7.771 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.670 3.509 9.086 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.760 3.381 6.523 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.660 3.360 7.887 1.00 0.00 H new ATOM 663 N ALA A 45 13.405 6.596 6.335 1.00 0.00 N ATOM 664 CA ALA A 45 14.383 7.320 5.532 1.00 0.00 C ATOM 665 C ALA A 45 13.708 8.064 4.384 1.00 0.00 C ATOM 666 O ALA A 45 14.007 9.230 4.126 1.00 0.00 O ATOM 667 CB ALA A 45 15.437 6.364 4.997 1.00 0.00 C ATOM 0 H ALA A 45 13.515 5.582 6.320 1.00 0.00 H new ATOM 0 HA ALA A 45 14.868 8.057 6.172 1.00 0.00 H new ATOM 0 HB1 ALA A 45 16.161 6.918 4.399 1.00 0.00 H new ATOM 0 HB2 ALA A 45 15.948 5.882 5.831 1.00 0.00 H new ATOM 0 HB3 ALA A 45 14.959 5.606 4.377 1.00 0.00 H new ATOM 673 N CYS A 46 12.798 7.381 3.697 1.00 0.00 N ATOM 674 CA CYS A 46 12.082 7.976 2.576 1.00 0.00 C ATOM 675 C CYS A 46 11.143 9.080 3.054 1.00 0.00 C ATOM 676 O CYS A 46 11.180 10.202 2.551 1.00 0.00 O ATOM 677 CB CYS A 46 11.288 6.905 1.825 1.00 0.00 C ATOM 678 SG CYS A 46 9.885 7.558 0.863 1.00 0.00 S ATOM 0 H CYS A 46 12.539 6.415 3.898 1.00 0.00 H new ATOM 0 HA CYS A 46 12.816 8.415 1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 46 11.961 6.374 1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.914 6.175 2.543 1.00 0.00 H new ATOM 0 HG CYS A 46 8.835 6.821 1.073 1.00 0.00 H new ATOM 683 N GLY A 47 10.300 8.752 4.029 1.00 0.00 N ATOM 684 CA GLY A 47 9.364 9.725 4.559 1.00 0.00 C ATOM 685 C GLY A 47 8.795 10.628 3.483 1.00 0.00 C ATOM 686 O GLY A 47 9.182 11.791 3.369 1.00 0.00 O ATOM 0 H GLY A 47 10.249 7.829 4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.548 9.204 5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.865 10.333 5.312 1.00 0.00 H new ATOM 690 N LYS A 48 7.874 10.092 2.688 1.00 0.00 N ATOM 691 CA LYS A 48 7.251 10.856 1.615 1.00 0.00 C ATOM 692 C LYS A 48 5.731 10.848 1.752 1.00 0.00 C ATOM 693 O LYS A 48 5.138 9.834 2.119 1.00 0.00 O ATOM 694 CB LYS A 48 7.653 10.285 0.253 1.00 0.00 C ATOM 695 CG LYS A 48 9.043 10.704 -0.195 1.00 0.00 C ATOM 696 CD LYS A 48 9.350 10.204 -1.597 1.00 0.00 C ATOM 697 CE LYS A 48 10.791 10.493 -1.988 1.00 0.00 C ATOM 698 NZ LYS A 48 11.729 9.470 -1.447 1.00 0.00 N ATOM 0 H LYS A 48 7.543 9.130 2.768 1.00 0.00 H new ATOM 0 HA LYS A 48 7.600 11.886 1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.607 9.197 0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.927 10.605 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.123 11.791 -0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.784 10.314 0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.165 9.131 -1.650 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.676 10.679 -2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.873 10.523 -3.074 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.077 11.478 -1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.527 9.944 -0.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.230 8.871 -0.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.085 8.880 -2.225 1.00 0.00 H new ATOM 712 N SER A 49 5.109 11.984 1.454 1.00 0.00 N ATOM 713 CA SER A 49 3.659 12.108 1.547 1.00 0.00 C ATOM 714 C SER A 49 3.027 12.150 0.159 1.00 0.00 C ATOM 715 O SER A 49 3.700 12.430 -0.833 1.00 0.00 O ATOM 716 CB SER A 49 3.282 13.367 2.330 1.00 0.00 C ATOM 717 OG SER A 49 3.766 14.532 1.684 1.00 0.00 O ATOM 0 H SER A 49 5.586 12.831 1.146 1.00 0.00 H new ATOM 0 HA SER A 49 3.278 11.234 2.074 1.00 0.00 H new ATOM 0 HB2 SER A 49 2.198 13.426 2.430 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.692 13.309 3.338 1.00 0.00 H new ATOM 0 HG SER A 49 3.511 15.323 2.203 1.00 0.00 H new ATOM 723 N PHE A 50 1.730 11.869 0.098 1.00 0.00 N ATOM 724 CA PHE A 50 1.006 11.874 -1.168 1.00 0.00 C ATOM 725 C PHE A 50 -0.447 12.293 -0.963 1.00 0.00 C ATOM 726 O PHE A 50 -1.142 11.759 -0.100 1.00 0.00 O ATOM 727 CB PHE A 50 1.061 10.489 -1.817 1.00 0.00 C ATOM 728 CG PHE A 50 2.457 10.023 -2.116 1.00 0.00 C ATOM 729 CD1 PHE A 50 3.265 9.518 -1.110 1.00 0.00 C ATOM 730 CD2 PHE A 50 2.963 10.090 -3.405 1.00 0.00 C ATOM 731 CE1 PHE A 50 4.550 9.088 -1.382 1.00 0.00 C ATOM 732 CE2 PHE A 50 4.247 9.661 -3.683 1.00 0.00 C ATOM 733 CZ PHE A 50 5.042 9.161 -2.670 1.00 0.00 C ATOM 0 H PHE A 50 1.159 11.635 0.910 1.00 0.00 H new ATOM 0 HA PHE A 50 1.485 12.597 -1.828 1.00 0.00 H new ATOM 0 HB2 PHE A 50 0.579 9.768 -1.157 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.486 10.507 -2.743 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.886 9.460 -0.100 1.00 0.00 H new ATOM 0 HD2 PHE A 50 2.347 10.482 -4.201 1.00 0.00 H new ATOM 0 HE1 PHE A 50 5.168 8.695 -0.588 1.00 0.00 H new ATOM 0 HE2 PHE A 50 4.629 9.717 -4.692 1.00 0.00 H new ATOM 0 HZ PHE A 50 6.047 8.828 -2.885 1.00 0.00 H new ATOM 743 N ASN A 51 -0.898 13.255 -1.762 1.00 0.00 N ATOM 744 CA ASN A 51 -2.267 13.748 -1.668 1.00 0.00 C ATOM 745 C ASN A 51 -3.262 12.591 -1.654 1.00 0.00 C ATOM 746 O ASN A 51 -4.092 12.483 -0.751 1.00 0.00 O ATOM 747 CB ASN A 51 -2.575 14.686 -2.836 1.00 0.00 C ATOM 748 CG ASN A 51 -1.584 15.830 -2.936 1.00 0.00 C ATOM 749 OD1 ASN A 51 -1.080 16.319 -1.925 1.00 0.00 O ATOM 750 ND2 ASN A 51 -1.301 16.262 -4.159 1.00 0.00 N ATOM 0 H ASN A 51 -0.335 13.708 -2.482 1.00 0.00 H new ATOM 0 HA ASN A 51 -2.365 14.299 -0.733 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.566 14.118 -3.766 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.581 15.089 -2.719 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.642 17.029 -4.289 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -1.743 15.827 -4.969 1.00 0.00 H new ATOM 757 N PHE A 52 -3.172 11.729 -2.661 1.00 0.00 N ATOM 758 CA PHE A 52 -4.064 10.580 -2.765 1.00 0.00 C ATOM 759 C PHE A 52 -3.344 9.294 -2.370 1.00 0.00 C ATOM 760 O PHE A 52 -2.126 9.182 -2.510 1.00 0.00 O ATOM 761 CB PHE A 52 -4.606 10.456 -4.191 1.00 0.00 C ATOM 762 CG PHE A 52 -5.266 11.709 -4.692 1.00 0.00 C ATOM 763 CD1 PHE A 52 -6.606 11.952 -4.436 1.00 0.00 C ATOM 764 CD2 PHE A 52 -4.547 12.644 -5.419 1.00 0.00 C ATOM 765 CE1 PHE A 52 -7.216 13.104 -4.896 1.00 0.00 C ATOM 766 CE2 PHE A 52 -5.151 13.797 -5.880 1.00 0.00 C ATOM 767 CZ PHE A 52 -6.488 14.027 -5.619 1.00 0.00 C ATOM 0 H PHE A 52 -2.491 11.804 -3.416 1.00 0.00 H new ATOM 0 HA PHE A 52 -4.896 10.735 -2.079 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.787 10.193 -4.861 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -5.324 9.637 -4.228 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -7.180 11.233 -3.871 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.502 12.469 -5.628 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -8.261 13.282 -4.690 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.579 14.518 -6.444 1.00 0.00 H new ATOM 0 HZ PHE A 52 -6.963 14.927 -5.980 1.00 0.00 H new ATOM 777 N LYS A 53 -4.105 8.325 -1.873 1.00 0.00 N ATOM 778 CA LYS A 53 -3.543 7.046 -1.457 1.00 0.00 C ATOM 779 C LYS A 53 -3.141 6.209 -2.667 1.00 0.00 C ATOM 780 O LYS A 53 -2.016 5.715 -2.748 1.00 0.00 O ATOM 781 CB LYS A 53 -4.551 6.275 -0.602 1.00 0.00 C ATOM 782 CG LYS A 53 -4.054 4.912 -0.155 1.00 0.00 C ATOM 783 CD LYS A 53 -5.206 3.980 0.181 1.00 0.00 C ATOM 784 CE LYS A 53 -5.653 4.145 1.625 1.00 0.00 C ATOM 785 NZ LYS A 53 -6.589 5.292 1.788 1.00 0.00 N ATOM 0 H LYS A 53 -5.114 8.402 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 53 -2.651 7.246 -0.863 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.797 6.869 0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.473 6.148 -1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.445 4.469 -0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.411 5.027 0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -6.044 4.181 -0.486 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -4.902 2.947 0.009 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.139 3.229 1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -4.780 4.295 2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.186 5.137 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -6.045 6.170 1.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -7.191 5.371 0.944 1.00 0.00 H new ATOM 799 N LYS A 54 -4.068 6.054 -3.607 1.00 0.00 N ATOM 800 CA LYS A 54 -3.810 5.279 -4.815 1.00 0.00 C ATOM 801 C LYS A 54 -2.488 5.691 -5.455 1.00 0.00 C ATOM 802 O LYS A 54 -1.892 4.929 -6.217 1.00 0.00 O ATOM 803 CB LYS A 54 -4.953 5.463 -5.817 1.00 0.00 C ATOM 804 CG LYS A 54 -5.097 6.889 -6.320 1.00 0.00 C ATOM 805 CD LYS A 54 -5.695 6.929 -7.716 1.00 0.00 C ATOM 806 CE LYS A 54 -7.208 6.777 -7.679 1.00 0.00 C ATOM 807 NZ LYS A 54 -7.874 7.986 -7.119 1.00 0.00 N ATOM 0 H LYS A 54 -5.004 6.455 -3.555 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.745 4.228 -4.535 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.789 4.801 -6.668 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.888 5.155 -5.349 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.729 7.455 -5.636 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.121 7.374 -6.327 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.435 7.872 -8.198 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.263 6.132 -8.321 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -7.579 6.592 -8.687 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.471 5.906 -7.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.880 7.982 -7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.788 7.981 -6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.420 8.840 -7.500 1.00 0.00 H new ATOM 821 N HIS A 55 -2.035 6.900 -5.140 1.00 0.00 N ATOM 822 CA HIS A 55 -0.782 7.412 -5.682 1.00 0.00 C ATOM 823 C HIS A 55 0.412 6.842 -4.923 1.00 0.00 C ATOM 824 O HIS A 55 1.445 6.526 -5.515 1.00 0.00 O ATOM 825 CB HIS A 55 -0.760 8.940 -5.618 1.00 0.00 C ATOM 826 CG HIS A 55 0.051 9.574 -6.706 1.00 0.00 C ATOM 827 ND1 HIS A 55 1.417 9.739 -6.628 1.00 0.00 N ATOM 828 CD2 HIS A 55 -0.320 10.083 -7.904 1.00 0.00 C ATOM 829 CE1 HIS A 55 1.852 10.324 -7.730 1.00 0.00 C ATOM 830 NE2 HIS A 55 0.817 10.543 -8.521 1.00 0.00 N ATOM 0 H HIS A 55 -2.517 7.543 -4.512 1.00 0.00 H new ATOM 0 HA HIS A 55 -0.711 7.099 -6.724 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -1.783 9.312 -5.675 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -0.361 9.249 -4.652 1.00 0.00 H new ATOM 0 HD1 HIS A 55 2.001 9.454 -5.842 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -1.324 10.120 -8.301 1.00 0.00 H new ATOM 0 HE1 HIS A 55 2.879 10.580 -7.947 1.00 0.00 H new ATOM 838 N LEU A 56 0.265 6.715 -3.609 1.00 0.00 N ATOM 839 CA LEU A 56 1.332 6.184 -2.767 1.00 0.00 C ATOM 840 C LEU A 56 1.706 4.767 -3.192 1.00 0.00 C ATOM 841 O LEU A 56 2.878 4.390 -3.171 1.00 0.00 O ATOM 842 CB LEU A 56 0.902 6.191 -1.299 1.00 0.00 C ATOM 843 CG LEU A 56 1.723 5.312 -0.355 1.00 0.00 C ATOM 844 CD1 LEU A 56 3.066 5.960 -0.055 1.00 0.00 C ATOM 845 CD2 LEU A 56 0.955 5.050 0.932 1.00 0.00 C ATOM 0 H LEU A 56 -0.583 6.972 -3.103 1.00 0.00 H new ATOM 0 HA LEU A 56 2.207 6.823 -2.886 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.942 7.217 -0.934 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.139 5.874 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 56 1.906 4.356 -0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.636 5.320 0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.620 6.095 -0.984 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.905 6.930 0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.554 4.423 1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 56 0.741 5.997 1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.019 4.542 0.700 1.00 0.00 H new ATOM 857 N LYS A 57 0.703 3.987 -3.579 1.00 0.00 N ATOM 858 CA LYS A 57 0.926 2.613 -4.013 1.00 0.00 C ATOM 859 C LYS A 57 1.922 2.561 -5.166 1.00 0.00 C ATOM 860 O LYS A 57 2.859 1.763 -5.153 1.00 0.00 O ATOM 861 CB LYS A 57 -0.397 1.970 -4.438 1.00 0.00 C ATOM 862 CG LYS A 57 -0.232 0.594 -5.060 1.00 0.00 C ATOM 863 CD LYS A 57 -1.417 0.234 -5.940 1.00 0.00 C ATOM 864 CE LYS A 57 -1.538 -1.271 -6.123 1.00 0.00 C ATOM 865 NZ LYS A 57 -2.276 -1.620 -7.369 1.00 0.00 N ATOM 0 H LYS A 57 -0.273 4.283 -3.601 1.00 0.00 H new ATOM 0 HA LYS A 57 1.341 2.056 -3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -1.049 1.890 -3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.897 2.625 -5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.683 0.569 -5.652 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.123 -0.152 -4.272 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.333 0.622 -5.495 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.307 0.712 -6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.543 -1.714 -6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.052 -1.701 -5.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.337 -2.654 -7.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.234 -1.218 -7.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.772 -1.231 -8.191 1.00 0.00 H new ATOM 879 N GLU A 58 1.714 3.417 -6.162 1.00 0.00 N ATOM 880 CA GLU A 58 2.596 3.468 -7.322 1.00 0.00 C ATOM 881 C GLU A 58 4.002 3.902 -6.918 1.00 0.00 C ATOM 882 O GLU A 58 4.960 3.719 -7.669 1.00 0.00 O ATOM 883 CB GLU A 58 2.036 4.428 -8.374 1.00 0.00 C ATOM 884 CG GLU A 58 0.630 4.078 -8.830 1.00 0.00 C ATOM 885 CD GLU A 58 0.589 2.827 -9.686 1.00 0.00 C ATOM 886 OE1 GLU A 58 0.719 1.720 -9.123 1.00 0.00 O ATOM 887 OE2 GLU A 58 0.427 2.954 -10.917 1.00 0.00 O ATOM 0 H GLU A 58 0.943 4.084 -6.189 1.00 0.00 H new ATOM 0 HA GLU A 58 2.652 2.466 -7.748 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.036 5.439 -7.967 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.699 4.432 -9.239 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.007 3.937 -7.957 1.00 0.00 H new ATOM 0 HG3 GLU A 58 0.216 4.914 -9.394 1.00 0.00 H new ATOM 894 N HIS A 59 4.118 4.479 -5.726 1.00 0.00 N ATOM 895 CA HIS A 59 5.406 4.939 -5.221 1.00 0.00 C ATOM 896 C HIS A 59 6.074 3.861 -4.373 1.00 0.00 C ATOM 897 O HIS A 59 7.292 3.687 -4.420 1.00 0.00 O ATOM 898 CB HIS A 59 5.229 6.215 -4.398 1.00 0.00 C ATOM 899 CG HIS A 59 6.401 6.529 -3.519 1.00 0.00 C ATOM 900 ND1 HIS A 59 7.601 7.001 -4.006 1.00 0.00 N ATOM 901 CD2 HIS A 59 6.550 6.437 -2.177 1.00 0.00 C ATOM 902 CE1 HIS A 59 8.439 7.185 -3.002 1.00 0.00 C ATOM 903 NE2 HIS A 59 7.826 6.850 -1.881 1.00 0.00 N ATOM 0 H HIS A 59 3.335 4.639 -5.092 1.00 0.00 H new ATOM 0 HA HIS A 59 6.048 5.153 -6.076 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.058 7.053 -5.074 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.337 6.117 -3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.805 6.102 -1.471 1.00 0.00 H new ATOM 0 HE1 HIS A 59 9.453 7.548 -3.084 1.00 0.00 H new ATOM 0 HE2 HIS A 59 8.234 6.891 -0.947 1.00 0.00 H new ATOM 911 N MET A 60 5.269 3.141 -3.599 1.00 0.00 N ATOM 912 CA MET A 60 5.783 2.080 -2.741 1.00 0.00 C ATOM 913 C MET A 60 6.645 1.105 -3.538 1.00 0.00 C ATOM 914 O MET A 60 7.557 0.481 -2.996 1.00 0.00 O ATOM 915 CB MET A 60 4.629 1.330 -2.073 1.00 0.00 C ATOM 916 CG MET A 60 3.954 2.118 -0.962 1.00 0.00 C ATOM 917 SD MET A 60 4.706 1.827 0.651 1.00 0.00 S ATOM 918 CE MET A 60 4.575 0.044 0.768 1.00 0.00 C ATOM 0 H MET A 60 4.259 3.273 -3.548 1.00 0.00 H new ATOM 0 HA MET A 60 6.403 2.539 -1.971 1.00 0.00 H new ATOM 0 HB2 MET A 60 3.886 1.075 -2.829 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.004 0.391 -1.665 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.003 3.182 -1.195 1.00 0.00 H new ATOM 0 HG3 MET A 60 2.899 1.849 -0.920 1.00 0.00 H new ATOM 0 HE1 MET A 60 4.250 -0.232 1.771 1.00 0.00 H new ATOM 0 HE2 MET A 60 3.848 -0.316 0.040 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.547 -0.406 0.564 1.00 0.00 H new ATOM 928 N LYS A 61 6.349 0.980 -4.827 1.00 0.00 N ATOM 929 CA LYS A 61 7.096 0.082 -5.700 1.00 0.00 C ATOM 930 C LYS A 61 8.472 0.657 -6.023 1.00 0.00 C ATOM 931 O LYS A 61 9.404 -0.080 -6.346 1.00 0.00 O ATOM 932 CB LYS A 61 6.320 -0.168 -6.994 1.00 0.00 C ATOM 933 CG LYS A 61 6.464 0.947 -8.015 1.00 0.00 C ATOM 934 CD LYS A 61 5.797 0.587 -9.333 1.00 0.00 C ATOM 935 CE LYS A 61 4.306 0.348 -9.155 1.00 0.00 C ATOM 936 NZ LYS A 61 3.593 0.297 -10.462 1.00 0.00 N ATOM 0 H LYS A 61 5.597 1.489 -5.291 1.00 0.00 H new ATOM 0 HA LYS A 61 7.231 -0.864 -5.176 1.00 0.00 H new ATOM 0 HB2 LYS A 61 6.663 -1.103 -7.438 1.00 0.00 H new ATOM 0 HB3 LYS A 61 5.264 -0.297 -6.755 1.00 0.00 H new ATOM 0 HG2 LYS A 61 6.022 1.862 -7.621 1.00 0.00 H new ATOM 0 HG3 LYS A 61 7.521 1.151 -8.185 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.955 1.390 -10.053 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.263 -0.308 -9.746 1.00 0.00 H new ATOM 0 HE2 LYS A 61 4.150 -0.588 -8.619 1.00 0.00 H new ATOM 0 HE3 LYS A 61 3.882 1.142 -8.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 2.579 0.133 -10.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 3.721 1.200 -10.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 3.980 -0.477 -11.039 1.00 0.00 H new ATOM 950 N LEU A 62 8.592 1.977 -5.933 1.00 0.00 N ATOM 951 CA LEU A 62 9.854 2.652 -6.214 1.00 0.00 C ATOM 952 C LEU A 62 10.957 2.153 -5.286 1.00 0.00 C ATOM 953 O LEU A 62 12.142 2.240 -5.609 1.00 0.00 O ATOM 954 CB LEU A 62 9.691 4.165 -6.063 1.00 0.00 C ATOM 955 CG LEU A 62 8.875 4.864 -7.152 1.00 0.00 C ATOM 956 CD1 LEU A 62 9.787 5.373 -8.258 1.00 0.00 C ATOM 957 CD2 LEU A 62 7.822 3.922 -7.717 1.00 0.00 C ATOM 0 H LEU A 62 7.830 2.601 -5.668 1.00 0.00 H new ATOM 0 HA LEU A 62 10.138 2.424 -7.241 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.221 4.365 -5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 62 10.683 4.616 -6.034 1.00 0.00 H new ATOM 0 HG LEU A 62 8.367 5.719 -6.706 1.00 0.00 H new ATOM 0 HD11 LEU A 62 9.189 5.867 -9.024 1.00 0.00 H new ATOM 0 HD12 LEU A 62 10.502 6.082 -7.842 1.00 0.00 H new ATOM 0 HD13 LEU A 62 10.324 4.534 -8.702 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.251 4.436 -8.490 1.00 0.00 H new ATOM 0 HD22 LEU A 62 8.310 3.047 -8.147 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.150 3.607 -6.919 1.00 0.00 H new ATOM 969 N HIS A 63 10.559 1.628 -4.131 1.00 0.00 N ATOM 970 CA HIS A 63 11.513 1.112 -3.156 1.00 0.00 C ATOM 971 C HIS A 63 11.939 -0.309 -3.513 1.00 0.00 C ATOM 972 O HIS A 63 12.684 -0.949 -2.771 1.00 0.00 O ATOM 973 CB HIS A 63 10.906 1.138 -1.753 1.00 0.00 C ATOM 974 CG HIS A 63 10.543 2.513 -1.284 1.00 0.00 C ATOM 975 ND1 HIS A 63 11.430 3.569 -1.289 1.00 0.00 N ATOM 976 CD2 HIS A 63 9.380 3.003 -0.794 1.00 0.00 C ATOM 977 CE1 HIS A 63 10.829 4.648 -0.821 1.00 0.00 C ATOM 978 NE2 HIS A 63 9.584 4.332 -0.514 1.00 0.00 N ATOM 0 H HIS A 63 9.582 1.549 -3.848 1.00 0.00 H new ATOM 0 HA HIS A 63 12.395 1.752 -3.173 1.00 0.00 H new ATOM 0 HB2 HIS A 63 10.014 0.511 -1.740 1.00 0.00 H new ATOM 0 HB3 HIS A 63 11.615 0.699 -1.051 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.463 2.452 -0.650 1.00 0.00 H new ATOM 0 HE1 HIS A 63 11.279 5.623 -0.708 1.00 0.00 H new ATOM 0 HE2 HIS A 63 8.887 4.971 -0.131 1.00 0.00 H new