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 138:sc= -1.59 USER MOD Set 1.2: A 46 CYS SG : rot -112:sc= -1.25 USER MOD Set 1.3: A 59 HIS :FLIP no HD1:sc= -0.451 F(o=-6.8,f=-5.2) USER MOD Set 1.4: A 60 MET CE :methyl -122:sc= -0.377 (180deg=-2.91!) USER MOD Set 1.5: A 63 HIS : no HE2:sc= -1.55 K(o=-5.2,f=-7.9!) USER MOD Set 2.1: A 27 HIS : no HD1:sc= -3.99! C(o=-4!,f=-9.7!) USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 10 CYS SG : rot -117:sc= 0.299 USER MOD Set 3.2: A 15 CYS SG : rot -168:sc= -2.12 USER MOD Set 3.3: A 28 HIS : no HD1:sc= -0.246 K(o=-2.6,f=-4.3) USER MOD Set 3.4: A 33 HIS : no HD1:sc= -0.513 K(o=-2.6,f=-3.8) USER MOD Single : A 8 MET CE :methyl 153:sc= -0.187 (180deg=-0.957) USER MOD Single : A 20 SER OG : rot 180:sc= -0.151 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 23 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.17) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.973 K(o=-0.97,f=-3.4!) USER MOD Single : A 29 LYS NZ :NH3+ -150:sc= 0.634 (180deg=-0.142) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0328 K(o=-0.033,f=-1.2) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -157:sc= -0.0613 (180deg=-0.401) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -161:sc= -0.0295 (180deg=-0.245) USER MOD Single : A 55 HIS : no HD1:sc=-0.00217 X(o=-0.0022,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -25.717 0.968 -11.273 1.00 0.00 N ATOM 60 CA GLY A 7 -24.902 1.346 -10.133 1.00 0.00 C ATOM 61 C GLY A 7 -23.611 0.556 -10.056 1.00 0.00 C ATOM 62 O GLY A 7 -23.449 -0.451 -10.745 1.00 0.00 O ATOM 0 HA2 GLY A 7 -24.671 2.409 -10.192 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -25.472 1.195 -9.216 1.00 0.00 H new ATOM 66 N MET A 8 -22.687 1.015 -9.218 1.00 0.00 N ATOM 67 CA MET A 8 -21.402 0.345 -9.055 1.00 0.00 C ATOM 68 C MET A 8 -21.294 -0.294 -7.674 1.00 0.00 C ATOM 69 O MET A 8 -21.561 0.335 -6.650 1.00 0.00 O ATOM 70 CB MET A 8 -20.256 1.336 -9.263 1.00 0.00 C ATOM 71 CG MET A 8 -20.245 1.972 -10.643 1.00 0.00 C ATOM 72 SD MET A 8 -21.281 3.444 -10.738 1.00 0.00 S ATOM 73 CE MET A 8 -20.335 4.590 -9.738 1.00 0.00 C ATOM 0 H MET A 8 -22.804 1.848 -8.641 1.00 0.00 H new ATOM 0 HA MET A 8 -21.332 -0.442 -9.806 1.00 0.00 H new ATOM 0 HB2 MET A 8 -20.325 2.122 -8.511 1.00 0.00 H new ATOM 0 HB3 MET A 8 -19.308 0.822 -9.101 1.00 0.00 H new ATOM 0 HG2 MET A 8 -19.221 2.235 -10.909 1.00 0.00 H new ATOM 0 HG3 MET A 8 -20.588 1.243 -11.377 1.00 0.00 H new ATOM 0 HE1 MET A 8 -20.539 5.610 -10.062 1.00 0.00 H new ATOM 0 HE2 MET A 8 -20.618 4.478 -8.691 1.00 0.00 H new ATOM 0 HE3 MET A 8 -19.272 4.380 -9.851 1.00 0.00 H new ATOM 83 N PRO A 9 -20.894 -1.574 -7.643 1.00 0.00 N ATOM 84 CA PRO A 9 -20.741 -2.325 -6.393 1.00 0.00 C ATOM 85 C PRO A 9 -19.561 -1.834 -5.562 1.00 0.00 C ATOM 86 O PRO A 9 -18.654 -1.179 -6.078 1.00 0.00 O ATOM 87 CB PRO A 9 -20.498 -3.760 -6.870 1.00 0.00 C ATOM 88 CG PRO A 9 -19.921 -3.613 -8.235 1.00 0.00 C ATOM 89 CD PRO A 9 -20.559 -2.386 -8.825 1.00 0.00 C ATOM 0 HA PRO A 9 -21.610 -2.217 -5.744 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.814 -4.287 -6.206 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -21.425 -4.332 -6.892 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -18.837 -3.506 -8.191 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -20.130 -4.493 -8.844 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -19.877 -1.860 -9.493 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -21.447 -2.635 -9.406 1.00 0.00 H new ATOM 97 N CYS A 10 -19.578 -2.153 -4.272 1.00 0.00 N ATOM 98 CA CYS A 10 -18.510 -1.744 -3.368 1.00 0.00 C ATOM 99 C CYS A 10 -17.298 -2.660 -3.509 1.00 0.00 C ATOM 100 O CYS A 10 -17.400 -3.873 -3.330 1.00 0.00 O ATOM 101 CB CYS A 10 -19.006 -1.755 -1.921 1.00 0.00 C ATOM 102 SG CYS A 10 -18.094 -0.632 -0.814 1.00 0.00 S ATOM 0 H CYS A 10 -20.321 -2.694 -3.829 1.00 0.00 H new ATOM 0 HA CYS A 10 -18.210 -0.730 -3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -20.061 -1.483 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -18.934 -2.770 -1.531 1.00 0.00 H new ATOM 0 HG CYS A 10 -17.498 -1.324 0.111 1.00 0.00 H new ATOM 107 N ASP A 11 -16.152 -2.070 -3.831 1.00 0.00 N ATOM 108 CA ASP A 11 -14.919 -2.831 -3.995 1.00 0.00 C ATOM 109 C ASP A 11 -14.715 -3.792 -2.828 1.00 0.00 C ATOM 110 O ASP A 11 -14.343 -4.950 -3.021 1.00 0.00 O ATOM 111 CB ASP A 11 -13.722 -1.887 -4.109 1.00 0.00 C ATOM 112 CG ASP A 11 -13.841 -0.942 -5.288 1.00 0.00 C ATOM 113 OD1 ASP A 11 -14.982 -0.607 -5.668 1.00 0.00 O ATOM 114 OD2 ASP A 11 -12.792 -0.538 -5.833 1.00 0.00 O ATOM 0 H ASP A 11 -16.051 -1.067 -3.984 1.00 0.00 H new ATOM 0 HA ASP A 11 -15.000 -3.413 -4.913 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -13.631 -1.308 -3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -12.809 -2.473 -4.208 1.00 0.00 H new ATOM 119 N PHE A 12 -14.961 -3.304 -1.616 1.00 0.00 N ATOM 120 CA PHE A 12 -14.802 -4.119 -0.417 1.00 0.00 C ATOM 121 C PHE A 12 -15.614 -5.407 -0.523 1.00 0.00 C ATOM 122 O PHE A 12 -16.801 -5.397 -0.850 1.00 0.00 O ATOM 123 CB PHE A 12 -15.234 -3.331 0.821 1.00 0.00 C ATOM 124 CG PHE A 12 -14.615 -3.831 2.096 1.00 0.00 C ATOM 125 CD1 PHE A 12 -15.186 -4.882 2.793 1.00 0.00 C ATOM 126 CD2 PHE A 12 -13.461 -3.249 2.595 1.00 0.00 C ATOM 127 CE1 PHE A 12 -14.619 -5.343 3.966 1.00 0.00 C ATOM 128 CE2 PHE A 12 -12.889 -3.706 3.768 1.00 0.00 C ATOM 129 CZ PHE A 12 -13.468 -4.755 4.453 1.00 0.00 C ATOM 0 H PHE A 12 -15.271 -2.349 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 12 -13.748 -4.381 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -14.970 -2.282 0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -16.319 -3.377 0.911 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.085 -5.347 2.416 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -13.003 -2.429 2.062 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.076 -6.162 4.501 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.990 -3.243 4.148 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.022 -5.115 5.368 1.00 0.00 H new ATOM 139 N PRO A 13 -14.959 -6.543 -0.241 1.00 0.00 N ATOM 140 CA PRO A 13 -15.600 -7.860 -0.297 1.00 0.00 C ATOM 141 C PRO A 13 -16.622 -8.056 0.818 1.00 0.00 C ATOM 142 O PRO A 13 -16.492 -7.485 1.900 1.00 0.00 O ATOM 143 CB PRO A 13 -14.429 -8.832 -0.126 1.00 0.00 C ATOM 144 CG PRO A 13 -13.397 -8.054 0.614 1.00 0.00 C ATOM 145 CD PRO A 13 -13.544 -6.629 0.156 1.00 0.00 C ATOM 0 HA PRO A 13 -16.159 -8.002 -1.222 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -14.730 -9.720 0.430 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -14.052 -9.172 -1.091 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.545 -8.135 1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.397 -8.431 0.401 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -13.307 -5.924 0.953 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.878 -6.404 -0.677 1.00 0.00 H new ATOM 153 N GLY A 14 -17.639 -8.869 0.546 1.00 0.00 N ATOM 154 CA GLY A 14 -18.668 -9.126 1.537 1.00 0.00 C ATOM 155 C GLY A 14 -19.685 -8.005 1.620 1.00 0.00 C ATOM 156 O GLY A 14 -20.890 -8.254 1.682 1.00 0.00 O ATOM 0 H GLY A 14 -17.768 -9.354 -0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -19.178 -10.058 1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -18.202 -9.263 2.513 1.00 0.00 H new ATOM 160 N CYS A 15 -19.201 -6.768 1.623 1.00 0.00 N ATOM 161 CA CYS A 15 -20.076 -5.604 1.702 1.00 0.00 C ATOM 162 C CYS A 15 -21.338 -5.815 0.870 1.00 0.00 C ATOM 163 O CYS A 15 -22.441 -5.901 1.407 1.00 0.00 O ATOM 164 CB CYS A 15 -19.339 -4.352 1.222 1.00 0.00 C ATOM 165 SG CYS A 15 -20.354 -2.840 1.236 1.00 0.00 S ATOM 0 H CYS A 15 -18.207 -6.545 1.572 1.00 0.00 H new ATOM 0 HA CYS A 15 -20.367 -5.469 2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -18.464 -4.195 1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -18.976 -4.523 0.209 1.00 0.00 H new ATOM 0 HG CYS A 15 -19.739 -1.899 0.583 1.00 0.00 H new ATOM 170 N GLY A 16 -21.165 -5.898 -0.446 1.00 0.00 N ATOM 171 CA GLY A 16 -22.298 -6.098 -1.331 1.00 0.00 C ATOM 172 C GLY A 16 -23.188 -4.875 -1.420 1.00 0.00 C ATOM 173 O GLY A 16 -24.410 -4.980 -1.314 1.00 0.00 O ATOM 0 H GLY A 16 -20.261 -5.830 -0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -21.936 -6.353 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -22.885 -6.946 -0.978 1.00 0.00 H new ATOM 177 N ARG A 17 -22.575 -3.711 -1.612 1.00 0.00 N ATOM 178 CA ARG A 17 -23.320 -2.462 -1.711 1.00 0.00 C ATOM 179 C ARG A 17 -23.122 -1.818 -3.080 1.00 0.00 C ATOM 180 O ARG A 17 -22.008 -1.784 -3.605 1.00 0.00 O ATOM 181 CB ARG A 17 -22.882 -1.494 -0.611 1.00 0.00 C ATOM 182 CG ARG A 17 -23.528 -1.771 0.737 1.00 0.00 C ATOM 183 CD ARG A 17 -23.627 -0.507 1.578 1.00 0.00 C ATOM 184 NE ARG A 17 -23.924 -0.803 2.977 1.00 0.00 N ATOM 185 CZ ARG A 17 -23.989 0.125 3.926 1.00 0.00 C ATOM 186 NH1 ARG A 17 -23.780 1.399 3.627 1.00 0.00 N ATOM 187 NH2 ARG A 17 -24.265 -0.222 5.176 1.00 0.00 N ATOM 0 H ARG A 17 -21.564 -3.607 -1.702 1.00 0.00 H new ATOM 0 HA ARG A 17 -24.379 -2.688 -1.585 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -21.799 -1.546 -0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -23.123 -0.476 -0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.524 -2.188 0.586 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -22.947 -2.521 1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -22.689 0.045 1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -24.405 0.139 1.171 1.00 0.00 H new ATOM 0 HE ARG A 17 -24.091 -1.774 3.240 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -23.569 1.669 2.666 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -23.831 2.109 4.357 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -24.427 -1.202 5.409 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -24.315 0.491 5.904 1.00 0.00 H new ATOM 201 N ILE A 18 -24.208 -1.309 -3.651 1.00 0.00 N ATOM 202 CA ILE A 18 -24.152 -0.665 -4.958 1.00 0.00 C ATOM 203 C ILE A 18 -24.633 0.780 -4.880 1.00 0.00 C ATOM 204 O ILE A 18 -25.616 1.083 -4.204 1.00 0.00 O ATOM 205 CB ILE A 18 -25.003 -1.422 -5.995 1.00 0.00 C ATOM 206 CG1 ILE A 18 -24.509 -2.863 -6.138 1.00 0.00 C ATOM 207 CG2 ILE A 18 -24.963 -0.707 -7.337 1.00 0.00 C ATOM 208 CD1 ILE A 18 -25.436 -3.742 -6.948 1.00 0.00 C ATOM 0 H ILE A 18 -25.137 -1.330 -3.230 1.00 0.00 H new ATOM 0 HA ILE A 18 -23.109 -0.682 -5.274 1.00 0.00 H new ATOM 0 HB ILE A 18 -26.036 -1.445 -5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -23.525 -2.856 -6.608 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -24.386 -3.296 -5.146 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -25.569 -1.254 -8.059 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -25.358 0.303 -7.223 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -23.934 -0.656 -7.692 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -25.023 -4.749 -7.008 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -26.414 -3.779 -6.468 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -25.540 -3.332 -7.953 1.00 0.00 H new ATOM 220 N PHE A 19 -23.933 1.668 -5.578 1.00 0.00 N ATOM 221 CA PHE A 19 -24.289 3.083 -5.589 1.00 0.00 C ATOM 222 C PHE A 19 -24.230 3.647 -7.005 1.00 0.00 C ATOM 223 O PHE A 19 -23.338 3.309 -7.783 1.00 0.00 O ATOM 224 CB PHE A 19 -23.352 3.873 -4.673 1.00 0.00 C ATOM 225 CG PHE A 19 -23.092 3.199 -3.356 1.00 0.00 C ATOM 226 CD1 PHE A 19 -22.244 2.106 -3.278 1.00 0.00 C ATOM 227 CD2 PHE A 19 -23.694 3.659 -2.197 1.00 0.00 C ATOM 228 CE1 PHE A 19 -22.004 1.484 -2.068 1.00 0.00 C ATOM 229 CE2 PHE A 19 -23.458 3.041 -0.983 1.00 0.00 C ATOM 230 CZ PHE A 19 -22.610 1.953 -0.919 1.00 0.00 C ATOM 0 H PHE A 19 -23.117 1.434 -6.143 1.00 0.00 H new ATOM 0 HA PHE A 19 -25.311 3.179 -5.221 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -22.403 4.030 -5.185 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -23.781 4.858 -4.489 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -21.765 1.736 -4.173 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -24.356 4.511 -2.242 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -21.343 0.631 -2.021 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -23.936 3.408 -0.087 1.00 0.00 H new ATOM 0 HZ PHE A 19 -22.421 1.470 0.028 1.00 0.00 H new ATOM 240 N SER A 20 -25.187 4.510 -7.332 1.00 0.00 N ATOM 241 CA SER A 20 -25.247 5.119 -8.656 1.00 0.00 C ATOM 242 C SER A 20 -24.070 6.065 -8.873 1.00 0.00 C ATOM 243 O SER A 20 -23.347 5.958 -9.863 1.00 0.00 O ATOM 244 CB SER A 20 -26.564 5.877 -8.832 1.00 0.00 C ATOM 245 OG SER A 20 -26.694 6.906 -7.867 1.00 0.00 O ATOM 0 H SER A 20 -25.931 4.803 -6.699 1.00 0.00 H new ATOM 0 HA SER A 20 -25.192 4.323 -9.398 1.00 0.00 H new ATOM 0 HB2 SER A 20 -26.609 6.306 -9.833 1.00 0.00 H new ATOM 0 HB3 SER A 20 -27.401 5.184 -8.744 1.00 0.00 H new ATOM 0 HG SER A 20 -27.543 7.376 -8.002 1.00 0.00 H new ATOM 251 N ASN A 21 -23.884 6.992 -7.939 1.00 0.00 N ATOM 252 CA ASN A 21 -22.795 7.958 -8.027 1.00 0.00 C ATOM 253 C ASN A 21 -21.560 7.456 -7.284 1.00 0.00 C ATOM 254 O ASN A 21 -21.668 6.681 -6.334 1.00 0.00 O ATOM 255 CB ASN A 21 -23.235 9.307 -7.454 1.00 0.00 C ATOM 256 CG ASN A 21 -23.963 10.159 -8.475 1.00 0.00 C ATOM 257 OD1 ASN A 21 -24.628 9.641 -9.372 1.00 0.00 O ATOM 258 ND2 ASN A 21 -23.839 11.475 -8.344 1.00 0.00 N ATOM 0 H ASN A 21 -24.473 7.095 -7.113 1.00 0.00 H new ATOM 0 HA ASN A 21 -22.538 8.083 -9.079 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -23.885 9.139 -6.595 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -22.361 9.847 -7.091 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -24.305 12.099 -9.002 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -23.278 11.861 -7.585 1.00 0.00 H new ATOM 265 N ARG A 22 -20.389 7.903 -7.725 1.00 0.00 N ATOM 266 CA ARG A 22 -19.134 7.499 -7.103 1.00 0.00 C ATOM 267 C ARG A 22 -18.917 8.239 -5.786 1.00 0.00 C ATOM 268 O ARG A 22 -18.640 7.623 -4.757 1.00 0.00 O ATOM 269 CB ARG A 22 -17.962 7.766 -8.049 1.00 0.00 C ATOM 270 CG ARG A 22 -17.697 6.632 -9.026 1.00 0.00 C ATOM 271 CD ARG A 22 -16.323 6.757 -9.666 1.00 0.00 C ATOM 272 NE ARG A 22 -15.277 6.164 -8.836 1.00 0.00 N ATOM 273 CZ ARG A 22 -14.577 6.847 -7.938 1.00 0.00 C ATOM 274 NH1 ARG A 22 -14.810 8.139 -7.753 1.00 0.00 N ATOM 275 NH2 ARG A 22 -13.641 6.238 -7.221 1.00 0.00 N ATOM 0 H ARG A 22 -20.283 8.545 -8.511 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.188 6.430 -6.895 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.160 8.679 -8.610 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.063 7.943 -7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -17.772 5.677 -8.506 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -18.462 6.633 -9.802 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.332 6.270 -10.641 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.097 7.810 -9.837 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.073 5.171 -8.953 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.529 8.611 -8.301 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.270 8.661 -7.062 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.459 5.244 -7.359 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.104 6.764 -6.531 1.00 0.00 H new ATOM 289 N GLN A 23 -19.044 9.561 -5.828 1.00 0.00 N ATOM 290 CA GLN A 23 -18.860 10.383 -4.638 1.00 0.00 C ATOM 291 C GLN A 23 -19.422 9.687 -3.403 1.00 0.00 C ATOM 292 O GLN A 23 -18.784 9.658 -2.350 1.00 0.00 O ATOM 293 CB GLN A 23 -19.536 11.743 -4.823 1.00 0.00 C ATOM 294 CG GLN A 23 -18.698 12.737 -5.610 1.00 0.00 C ATOM 295 CD GLN A 23 -17.411 13.106 -4.901 1.00 0.00 C ATOM 296 OE1 GLN A 23 -16.317 12.791 -5.370 1.00 0.00 O ATOM 297 NE2 GLN A 23 -17.534 13.779 -3.762 1.00 0.00 N ATOM 0 H GLN A 23 -19.273 10.085 -6.672 1.00 0.00 H new ATOM 0 HA GLN A 23 -17.790 10.533 -4.493 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -20.489 11.599 -5.333 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.760 12.165 -3.843 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -18.462 12.314 -6.587 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -19.283 13.640 -5.786 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -18.460 14.020 -3.409 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.702 14.055 -3.240 1.00 0.00 H new ATOM 306 N TYR A 24 -20.619 9.128 -3.538 1.00 0.00 N ATOM 307 CA TYR A 24 -21.268 8.434 -2.432 1.00 0.00 C ATOM 308 C TYR A 24 -20.481 7.190 -2.033 1.00 0.00 C ATOM 309 O TYR A 24 -20.167 6.989 -0.858 1.00 0.00 O ATOM 310 CB TYR A 24 -22.697 8.046 -2.814 1.00 0.00 C ATOM 311 CG TYR A 24 -23.717 9.121 -2.515 1.00 0.00 C ATOM 312 CD1 TYR A 24 -23.913 10.183 -3.389 1.00 0.00 C ATOM 313 CD2 TYR A 24 -24.486 9.075 -1.358 1.00 0.00 C ATOM 314 CE1 TYR A 24 -24.843 11.169 -3.119 1.00 0.00 C ATOM 315 CE2 TYR A 24 -25.419 10.055 -1.081 1.00 0.00 C ATOM 316 CZ TYR A 24 -25.594 11.100 -1.964 1.00 0.00 C ATOM 317 OH TYR A 24 -26.522 12.078 -1.692 1.00 0.00 O ATOM 0 H TYR A 24 -21.160 9.142 -4.403 1.00 0.00 H new ATOM 0 HA TYR A 24 -21.298 9.112 -1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -22.729 7.813 -3.878 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -22.973 7.137 -2.280 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -23.328 10.239 -4.295 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -24.352 8.259 -0.664 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -24.981 11.989 -3.808 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -26.009 10.003 -0.178 1.00 0.00 H new ATOM 0 HH TYR A 24 -26.966 11.880 -0.841 1.00 0.00 H new ATOM 327 N LEU A 25 -20.164 6.357 -3.018 1.00 0.00 N ATOM 328 CA LEU A 25 -19.412 5.131 -2.772 1.00 0.00 C ATOM 329 C LEU A 25 -18.182 5.410 -1.914 1.00 0.00 C ATOM 330 O LEU A 25 -17.985 4.785 -0.873 1.00 0.00 O ATOM 331 CB LEU A 25 -18.990 4.494 -4.097 1.00 0.00 C ATOM 332 CG LEU A 25 -17.939 3.387 -4.004 1.00 0.00 C ATOM 333 CD1 LEU A 25 -18.472 2.210 -3.203 1.00 0.00 C ATOM 334 CD2 LEU A 25 -17.513 2.939 -5.395 1.00 0.00 C ATOM 0 H LEU A 25 -20.416 6.508 -3.995 1.00 0.00 H new ATOM 0 HA LEU A 25 -20.059 4.439 -2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -19.878 4.085 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -18.606 5.279 -4.748 1.00 0.00 H new ATOM 0 HG LEU A 25 -17.065 3.784 -3.488 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -17.710 1.433 -3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -18.727 2.541 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -19.362 1.812 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -16.765 2.151 -5.310 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -18.380 2.560 -5.936 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -17.089 3.785 -5.936 1.00 0.00 H new ATOM 346 N ASN A 26 -17.359 6.354 -2.358 1.00 0.00 N ATOM 347 CA ASN A 26 -16.149 6.717 -1.629 1.00 0.00 C ATOM 348 C ASN A 26 -16.475 7.104 -0.190 1.00 0.00 C ATOM 349 O ASN A 26 -15.868 6.598 0.754 1.00 0.00 O ATOM 350 CB ASN A 26 -15.434 7.873 -2.331 1.00 0.00 C ATOM 351 CG ASN A 26 -14.102 8.206 -1.686 1.00 0.00 C ATOM 352 OD1 ASN A 26 -13.886 7.932 -0.505 1.00 0.00 O ATOM 353 ND2 ASN A 26 -13.202 8.800 -2.461 1.00 0.00 N ATOM 0 H ASN A 26 -17.508 6.881 -3.218 1.00 0.00 H new ATOM 0 HA ASN A 26 -15.491 5.848 -1.611 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.273 7.615 -3.378 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -16.073 8.756 -2.315 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.288 9.048 -2.083 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.425 9.008 -3.434 1.00 0.00 H new ATOM 360 N HIS A 27 -17.439 8.006 -0.030 1.00 0.00 N ATOM 361 CA HIS A 27 -17.848 8.461 1.294 1.00 0.00 C ATOM 362 C HIS A 27 -18.256 7.282 2.172 1.00 0.00 C ATOM 363 O HIS A 27 -17.915 7.227 3.354 1.00 0.00 O ATOM 364 CB HIS A 27 -19.007 9.452 1.180 1.00 0.00 C ATOM 365 CG HIS A 27 -19.525 9.922 2.504 1.00 0.00 C ATOM 366 ND1 HIS A 27 -20.655 9.401 3.098 1.00 0.00 N ATOM 367 CD2 HIS A 27 -19.059 10.869 3.352 1.00 0.00 C ATOM 368 CE1 HIS A 27 -20.863 10.009 4.253 1.00 0.00 C ATOM 369 NE2 HIS A 27 -19.909 10.904 4.430 1.00 0.00 N ATOM 0 H HIS A 27 -17.951 8.436 -0.800 1.00 0.00 H new ATOM 0 HA HIS A 27 -16.997 8.960 1.759 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -18.681 10.315 0.600 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -19.821 8.984 0.626 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -18.182 11.483 3.208 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -21.675 9.808 4.936 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -19.818 11.521 5.237 1.00 0.00 H new ATOM 377 N HIS A 28 -18.988 6.339 1.586 1.00 0.00 N ATOM 378 CA HIS A 28 -19.443 5.161 2.315 1.00 0.00 C ATOM 379 C HIS A 28 -18.257 4.355 2.838 1.00 0.00 C ATOM 380 O HIS A 28 -18.232 3.951 4.001 1.00 0.00 O ATOM 381 CB HIS A 28 -20.314 4.283 1.416 1.00 0.00 C ATOM 382 CG HIS A 28 -20.259 2.828 1.765 1.00 0.00 C ATOM 383 ND1 HIS A 28 -20.784 2.314 2.932 1.00 0.00 N ATOM 384 CD2 HIS A 28 -19.739 1.775 1.092 1.00 0.00 C ATOM 385 CE1 HIS A 28 -20.587 1.008 2.963 1.00 0.00 C ATOM 386 NE2 HIS A 28 -19.956 0.655 1.857 1.00 0.00 N ATOM 0 H HIS A 28 -19.278 6.368 0.609 1.00 0.00 H new ATOM 0 HA HIS A 28 -20.036 5.497 3.166 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.347 4.625 1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -19.999 4.412 0.381 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -19.245 1.809 0.132 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -20.890 0.342 3.757 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -19.676 -0.294 1.611 1.00 0.00 H new ATOM 394 N LYS A 29 -17.277 4.124 1.972 1.00 0.00 N ATOM 395 CA LYS A 29 -16.088 3.367 2.346 1.00 0.00 C ATOM 396 C LYS A 29 -15.253 4.134 3.366 1.00 0.00 C ATOM 397 O LYS A 29 -14.776 3.564 4.348 1.00 0.00 O ATOM 398 CB LYS A 29 -15.243 3.060 1.107 1.00 0.00 C ATOM 399 CG LYS A 29 -16.000 2.307 0.026 1.00 0.00 C ATOM 400 CD LYS A 29 -15.498 2.670 -1.361 1.00 0.00 C ATOM 401 CE LYS A 29 -14.389 1.733 -1.815 1.00 0.00 C ATOM 402 NZ LYS A 29 -13.908 2.066 -3.185 1.00 0.00 N ATOM 0 H LYS A 29 -17.282 4.450 1.006 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.412 2.430 2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.868 3.996 0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.374 2.474 1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.891 1.234 0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -17.064 2.534 0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -16.324 2.628 -2.071 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.131 3.696 -1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.556 1.789 -1.114 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.752 0.705 -1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.573 1.201 -3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.687 2.480 -3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.127 2.750 -3.122 1.00 0.00 H new ATOM 416 N LYS A 30 -15.080 5.430 3.128 1.00 0.00 N ATOM 417 CA LYS A 30 -14.305 6.276 4.027 1.00 0.00 C ATOM 418 C LYS A 30 -14.969 6.366 5.398 1.00 0.00 C ATOM 419 O LYS A 30 -14.303 6.601 6.406 1.00 0.00 O ATOM 420 CB LYS A 30 -14.148 7.678 3.432 1.00 0.00 C ATOM 421 CG LYS A 30 -12.965 8.447 3.993 1.00 0.00 C ATOM 422 CD LYS A 30 -13.117 9.943 3.772 1.00 0.00 C ATOM 423 CE LYS A 30 -14.134 10.547 4.728 1.00 0.00 C ATOM 424 NZ LYS A 30 -13.539 10.835 6.063 1.00 0.00 N ATOM 0 H LYS A 30 -15.467 5.917 2.319 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.320 5.826 4.149 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -14.037 7.595 2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.060 8.246 3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.870 8.244 5.060 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.047 8.100 3.520 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.152 10.432 3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.426 10.130 2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.531 11.468 4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.974 9.862 4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.264 11.246 6.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.183 9.952 6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.754 11.509 5.955 1.00 0.00 H new ATOM 438 N TYR A 31 -16.283 6.176 5.427 1.00 0.00 N ATOM 439 CA TYR A 31 -17.037 6.236 6.673 1.00 0.00 C ATOM 440 C TYR A 31 -17.236 4.841 7.257 1.00 0.00 C ATOM 441 O TYR A 31 -16.686 4.513 8.308 1.00 0.00 O ATOM 442 CB TYR A 31 -18.394 6.903 6.441 1.00 0.00 C ATOM 443 CG TYR A 31 -18.346 8.413 6.507 1.00 0.00 C ATOM 444 CD1 TYR A 31 -17.426 9.132 5.755 1.00 0.00 C ATOM 445 CD2 TYR A 31 -19.222 9.120 7.322 1.00 0.00 C ATOM 446 CE1 TYR A 31 -17.378 10.511 5.813 1.00 0.00 C ATOM 447 CE2 TYR A 31 -19.183 10.500 7.385 1.00 0.00 C ATOM 448 CZ TYR A 31 -18.259 11.191 6.629 1.00 0.00 C ATOM 449 OH TYR A 31 -18.215 12.565 6.688 1.00 0.00 O ATOM 0 H TYR A 31 -16.848 5.979 4.601 1.00 0.00 H new ATOM 0 HA TYR A 31 -16.465 6.830 7.386 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -18.775 6.602 5.465 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -19.101 6.537 7.186 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -16.736 8.604 5.114 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -19.946 8.582 7.916 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -16.655 11.054 5.223 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -19.872 11.034 8.022 1.00 0.00 H new ATOM 0 HH TYR A 31 -18.902 12.888 7.308 1.00 0.00 H new ATOM 459 N GLN A 32 -18.026 4.025 6.567 1.00 0.00 N ATOM 460 CA GLN A 32 -18.299 2.665 7.017 1.00 0.00 C ATOM 461 C GLN A 32 -17.022 1.831 7.033 1.00 0.00 C ATOM 462 O GLN A 32 -16.636 1.288 8.069 1.00 0.00 O ATOM 463 CB GLN A 32 -19.342 2.006 6.112 1.00 0.00 C ATOM 464 CG GLN A 32 -20.767 2.440 6.410 1.00 0.00 C ATOM 465 CD GLN A 32 -21.394 1.650 7.542 1.00 0.00 C ATOM 466 OE1 GLN A 32 -20.736 0.827 8.179 1.00 0.00 O ATOM 467 NE2 GLN A 32 -22.674 1.896 7.798 1.00 0.00 N ATOM 0 H GLN A 32 -18.488 4.282 5.695 1.00 0.00 H new ATOM 0 HA GLN A 32 -18.690 2.716 8.033 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -19.109 2.240 5.073 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -19.271 0.924 6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -20.774 3.500 6.664 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -21.373 2.324 5.512 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -23.181 2.587 7.245 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -23.150 1.394 8.548 1.00 0.00 H new ATOM 476 N HIS A 33 -16.371 1.733 5.879 1.00 0.00 N ATOM 477 CA HIS A 33 -15.136 0.965 5.761 1.00 0.00 C ATOM 478 C HIS A 33 -13.950 1.756 6.302 1.00 0.00 C ATOM 479 O HIS A 33 -12.795 1.381 6.095 1.00 0.00 O ATOM 480 CB HIS A 33 -14.887 0.582 4.301 1.00 0.00 C ATOM 481 CG HIS A 33 -15.895 -0.380 3.753 1.00 0.00 C ATOM 482 ND1 HIS A 33 -16.130 -1.621 4.307 1.00 0.00 N ATOM 483 CD2 HIS A 33 -16.734 -0.277 2.696 1.00 0.00 C ATOM 484 CE1 HIS A 33 -17.068 -2.240 3.613 1.00 0.00 C ATOM 485 NE2 HIS A 33 -17.452 -1.445 2.630 1.00 0.00 N ATOM 0 H HIS A 33 -16.677 2.175 5.012 1.00 0.00 H new ATOM 0 HA HIS A 33 -15.244 0.057 6.354 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -14.891 1.486 3.691 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -13.893 0.143 4.214 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -16.822 0.567 2.028 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.455 -3.228 3.815 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -18.166 -1.664 1.935 1.00 0.00 H new ATOM 579 N PHE A 39 -1.860 5.018 4.276 1.00 0.00 N ATOM 580 CA PHE A 39 -0.404 5.040 4.365 1.00 0.00 C ATOM 581 C PHE A 39 0.131 6.457 4.187 1.00 0.00 C ATOM 582 O PHE A 39 -0.598 7.360 3.776 1.00 0.00 O ATOM 583 CB PHE A 39 0.207 4.115 3.310 1.00 0.00 C ATOM 584 CG PHE A 39 0.246 2.673 3.727 1.00 0.00 C ATOM 585 CD1 PHE A 39 1.152 2.238 4.681 1.00 0.00 C ATOM 586 CD2 PHE A 39 -0.624 1.752 3.165 1.00 0.00 C ATOM 587 CE1 PHE A 39 1.190 0.911 5.067 1.00 0.00 C ATOM 588 CE2 PHE A 39 -0.590 0.424 3.548 1.00 0.00 C ATOM 589 CZ PHE A 39 0.318 0.003 4.499 1.00 0.00 C ATOM 0 HA PHE A 39 -0.121 4.686 5.356 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -0.365 4.202 2.387 1.00 0.00 H new ATOM 0 HB3 PHE A 39 1.221 4.449 3.089 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.836 2.944 5.128 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.336 2.075 2.420 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.901 0.585 5.812 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.274 -0.284 3.103 1.00 0.00 H new ATOM 0 HZ PHE A 39 0.346 -1.034 4.798 1.00 0.00 H new ATOM 599 N SER A 40 1.409 6.645 4.500 1.00 0.00 N ATOM 600 CA SER A 40 2.042 7.953 4.378 1.00 0.00 C ATOM 601 C SER A 40 3.386 7.842 3.665 1.00 0.00 C ATOM 602 O SER A 40 4.076 6.828 3.770 1.00 0.00 O ATOM 603 CB SER A 40 2.235 8.580 5.761 1.00 0.00 C ATOM 604 OG SER A 40 3.205 7.870 6.511 1.00 0.00 O ATOM 0 H SER A 40 2.027 5.908 4.840 1.00 0.00 H new ATOM 0 HA SER A 40 1.388 8.592 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.544 9.620 5.653 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.286 8.584 6.298 1.00 0.00 H new ATOM 0 HG SER A 40 3.312 8.291 7.390 1.00 0.00 H new ATOM 610 N CYS A 41 3.752 8.893 2.939 1.00 0.00 N ATOM 611 CA CYS A 41 5.013 8.916 2.207 1.00 0.00 C ATOM 612 C CYS A 41 6.163 9.335 3.118 1.00 0.00 C ATOM 613 O CYS A 41 6.039 10.246 3.937 1.00 0.00 O ATOM 614 CB CYS A 41 4.917 9.872 1.016 1.00 0.00 C ATOM 615 SG CYS A 41 6.519 10.245 0.232 1.00 0.00 S ATOM 0 H CYS A 41 3.193 9.741 2.842 1.00 0.00 H new ATOM 0 HA CYS A 41 5.211 7.908 1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.251 9.440 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.461 10.805 1.348 1.00 0.00 H new ATOM 0 HG CYS A 41 6.383 10.232 -1.061 1.00 0.00 H new ATOM 620 N PRO A 42 7.310 8.655 2.974 1.00 0.00 N ATOM 621 CA PRO A 42 8.505 8.938 3.774 1.00 0.00 C ATOM 622 C PRO A 42 9.139 10.277 3.414 1.00 0.00 C ATOM 623 O PRO A 42 9.619 11.001 4.286 1.00 0.00 O ATOM 624 CB PRO A 42 9.449 7.787 3.422 1.00 0.00 C ATOM 625 CG PRO A 42 9.016 7.342 2.067 1.00 0.00 C ATOM 626 CD PRO A 42 7.528 7.556 2.018 1.00 0.00 C ATOM 0 HA PRO A 42 8.276 9.009 4.837 1.00 0.00 H new ATOM 0 HB2 PRO A 42 10.488 8.115 3.417 1.00 0.00 H new ATOM 0 HB3 PRO A 42 9.373 6.977 4.148 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.519 7.916 1.288 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.265 6.294 1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.193 7.823 1.016 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.983 6.658 2.307 1.00 0.00 H new ATOM 634 N GLU A 43 9.138 10.599 2.124 1.00 0.00 N ATOM 635 CA GLU A 43 9.715 11.852 1.650 1.00 0.00 C ATOM 636 C GLU A 43 9.123 13.042 2.400 1.00 0.00 C ATOM 637 O GLU A 43 7.909 13.241 2.441 1.00 0.00 O ATOM 638 CB GLU A 43 9.476 12.013 0.147 1.00 0.00 C ATOM 639 CG GLU A 43 10.189 13.210 -0.458 1.00 0.00 C ATOM 640 CD GLU A 43 11.659 12.942 -0.717 1.00 0.00 C ATOM 641 OE1 GLU A 43 12.274 12.196 0.073 1.00 0.00 O ATOM 642 OE2 GLU A 43 12.195 13.479 -1.710 1.00 0.00 O ATOM 0 H GLU A 43 8.745 10.011 1.389 1.00 0.00 H new ATOM 0 HA GLU A 43 10.788 11.822 1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.806 11.108 -0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.405 12.109 -0.034 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.703 13.483 -1.394 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.092 14.064 0.213 1.00 0.00 H new ATOM 649 N PRO A 44 10.001 13.853 3.009 1.00 0.00 N ATOM 650 CA PRO A 44 9.590 15.037 3.769 1.00 0.00 C ATOM 651 C PRO A 44 9.044 16.141 2.872 1.00 0.00 C ATOM 652 O PRO A 44 7.956 16.666 3.109 1.00 0.00 O ATOM 653 CB PRO A 44 10.885 15.490 4.447 1.00 0.00 C ATOM 654 CG PRO A 44 11.973 14.971 3.572 1.00 0.00 C ATOM 655 CD PRO A 44 11.463 13.676 3.002 1.00 0.00 C ATOM 0 HA PRO A 44 8.783 14.813 4.467 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.929 16.576 4.531 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.964 15.089 5.457 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.208 15.681 2.779 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.889 14.813 4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.842 13.503 1.995 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.767 12.823 3.608 1.00 0.00 H new ATOM 663 N ALA A 45 9.805 16.489 1.839 1.00 0.00 N ATOM 664 CA ALA A 45 9.395 17.530 0.905 1.00 0.00 C ATOM 665 C ALA A 45 8.046 17.201 0.274 1.00 0.00 C ATOM 666 O ALA A 45 7.164 18.056 0.191 1.00 0.00 O ATOM 667 CB ALA A 45 10.453 17.717 -0.174 1.00 0.00 C ATOM 0 H ALA A 45 10.708 16.065 1.628 1.00 0.00 H new ATOM 0 HA ALA A 45 9.289 18.462 1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.134 18.497 -0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.397 18.005 0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 45 10.586 16.782 -0.719 1.00 0.00 H new ATOM 673 N CYS A 46 7.893 15.958 -0.170 1.00 0.00 N ATOM 674 CA CYS A 46 6.652 15.516 -0.795 1.00 0.00 C ATOM 675 C CYS A 46 5.568 15.284 0.254 1.00 0.00 C ATOM 676 O CYS A 46 4.506 15.904 0.211 1.00 0.00 O ATOM 677 CB CYS A 46 6.888 14.233 -1.594 1.00 0.00 C ATOM 678 SG CYS A 46 5.394 13.217 -1.825 1.00 0.00 S ATOM 0 H CYS A 46 8.613 15.239 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 46 6.315 16.301 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.291 14.496 -2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.646 13.636 -1.087 1.00 0.00 H new ATOM 0 HG CYS A 46 5.515 12.109 -1.156 1.00 0.00 H new ATOM 683 N GLY A 47 5.845 14.387 1.195 1.00 0.00 N ATOM 684 CA GLY A 47 4.884 14.089 2.241 1.00 0.00 C ATOM 685 C GLY A 47 3.462 14.023 1.720 1.00 0.00 C ATOM 686 O GLY A 47 2.612 14.823 2.111 1.00 0.00 O ATOM 0 H GLY A 47 6.717 13.861 1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.142 13.138 2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.948 14.852 3.017 1.00 0.00 H new ATOM 690 N LYS A 48 3.201 13.067 0.835 1.00 0.00 N ATOM 691 CA LYS A 48 1.873 12.899 0.259 1.00 0.00 C ATOM 692 C LYS A 48 1.162 11.697 0.872 1.00 0.00 C ATOM 693 O LYS A 48 1.789 10.681 1.175 1.00 0.00 O ATOM 694 CB LYS A 48 1.970 12.728 -1.259 1.00 0.00 C ATOM 695 CG LYS A 48 0.727 13.183 -2.003 1.00 0.00 C ATOM 696 CD LYS A 48 0.990 13.325 -3.493 1.00 0.00 C ATOM 697 CE LYS A 48 1.643 14.659 -3.819 1.00 0.00 C ATOM 698 NZ LYS A 48 0.723 15.803 -3.568 1.00 0.00 N ATOM 0 H LYS A 48 3.893 12.396 0.501 1.00 0.00 H new ATOM 0 HA LYS A 48 1.293 13.795 0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.829 13.290 -1.625 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.156 11.678 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.078 12.466 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.389 14.138 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.634 12.512 -3.829 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.051 13.235 -4.039 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.544 14.779 -3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.954 14.665 -4.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.021 16.620 -4.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.247 15.533 -3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.751 16.057 -2.560 1.00 0.00 H new ATOM 712 N SER A 49 -0.150 11.818 1.051 1.00 0.00 N ATOM 713 CA SER A 49 -0.945 10.742 1.630 1.00 0.00 C ATOM 714 C SER A 49 -2.030 10.285 0.659 1.00 0.00 C ATOM 715 O SER A 49 -2.427 11.026 -0.240 1.00 0.00 O ATOM 716 CB SER A 49 -1.581 11.199 2.944 1.00 0.00 C ATOM 717 OG SER A 49 -2.679 12.062 2.706 1.00 0.00 O ATOM 0 H SER A 49 -0.684 12.651 0.803 1.00 0.00 H new ATOM 0 HA SER A 49 -0.282 9.900 1.829 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.914 10.330 3.512 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.837 11.712 3.553 1.00 0.00 H new ATOM 0 HG SER A 49 -3.069 12.339 3.561 1.00 0.00 H new ATOM 723 N PHE A 50 -2.505 9.058 0.847 1.00 0.00 N ATOM 724 CA PHE A 50 -3.543 8.500 -0.011 1.00 0.00 C ATOM 725 C PHE A 50 -4.438 7.543 0.770 1.00 0.00 C ATOM 726 O PHE A 50 -4.031 6.987 1.789 1.00 0.00 O ATOM 727 CB PHE A 50 -2.914 7.772 -1.201 1.00 0.00 C ATOM 728 CG PHE A 50 -1.849 8.570 -1.897 1.00 0.00 C ATOM 729 CD1 PHE A 50 -0.568 8.648 -1.373 1.00 0.00 C ATOM 730 CD2 PHE A 50 -2.128 9.244 -3.075 1.00 0.00 C ATOM 731 CE1 PHE A 50 0.414 9.381 -2.012 1.00 0.00 C ATOM 732 CE2 PHE A 50 -1.150 9.978 -3.718 1.00 0.00 C ATOM 733 CZ PHE A 50 0.122 10.048 -3.185 1.00 0.00 C ATOM 0 H PHE A 50 -2.187 8.431 1.586 1.00 0.00 H new ATOM 0 HA PHE A 50 -4.156 9.323 -0.380 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.485 6.831 -0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -3.696 7.521 -1.918 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -0.335 8.130 -0.455 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -3.122 9.195 -3.495 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.409 9.432 -1.594 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.380 10.497 -4.637 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.887 10.624 -3.685 1.00 0.00 H new ATOM 743 N ASN A 51 -5.661 7.356 0.284 1.00 0.00 N ATOM 744 CA ASN A 51 -6.616 6.468 0.936 1.00 0.00 C ATOM 745 C ASN A 51 -6.559 5.069 0.330 1.00 0.00 C ATOM 746 O ASN A 51 -6.584 4.068 1.047 1.00 0.00 O ATOM 747 CB ASN A 51 -8.034 7.030 0.815 1.00 0.00 C ATOM 748 CG ASN A 51 -8.085 8.526 1.058 1.00 0.00 C ATOM 749 OD1 ASN A 51 -7.640 9.013 2.098 1.00 0.00 O ATOM 750 ND2 ASN A 51 -8.629 9.263 0.096 1.00 0.00 N ATOM 0 H ASN A 51 -6.014 7.808 -0.560 1.00 0.00 H new ATOM 0 HA ASN A 51 -6.348 6.400 1.990 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -8.425 6.813 -0.179 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.684 6.526 1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -8.691 10.276 0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.985 8.816 -0.749 1.00 0.00 H new ATOM 757 N PHE A 52 -6.480 5.007 -0.995 1.00 0.00 N ATOM 758 CA PHE A 52 -6.419 3.731 -1.699 1.00 0.00 C ATOM 759 C PHE A 52 -4.972 3.308 -1.934 1.00 0.00 C ATOM 760 O PHE A 52 -4.303 3.815 -2.835 1.00 0.00 O ATOM 761 CB PHE A 52 -7.158 3.825 -3.035 1.00 0.00 C ATOM 762 CG PHE A 52 -8.641 4.012 -2.887 1.00 0.00 C ATOM 763 CD1 PHE A 52 -9.178 5.273 -2.685 1.00 0.00 C ATOM 764 CD2 PHE A 52 -9.500 2.925 -2.951 1.00 0.00 C ATOM 765 CE1 PHE A 52 -10.542 5.447 -2.549 1.00 0.00 C ATOM 766 CE2 PHE A 52 -10.865 3.094 -2.815 1.00 0.00 C ATOM 767 CZ PHE A 52 -11.386 4.357 -2.615 1.00 0.00 C ATOM 0 H PHE A 52 -6.457 5.826 -1.603 1.00 0.00 H new ATOM 0 HA PHE A 52 -6.903 2.978 -1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -6.750 4.657 -3.609 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.970 2.918 -3.610 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -8.523 6.130 -2.633 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -9.098 1.935 -3.109 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -10.947 6.435 -2.391 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -11.523 2.239 -2.865 1.00 0.00 H new ATOM 0 HZ PHE A 52 -12.452 4.492 -2.510 1.00 0.00 H new ATOM 777 N LYS A 53 -4.494 2.376 -1.117 1.00 0.00 N ATOM 778 CA LYS A 53 -3.126 1.883 -1.235 1.00 0.00 C ATOM 779 C LYS A 53 -2.695 1.818 -2.696 1.00 0.00 C ATOM 780 O LYS A 53 -1.554 2.134 -3.032 1.00 0.00 O ATOM 781 CB LYS A 53 -3.005 0.498 -0.594 1.00 0.00 C ATOM 782 CG LYS A 53 -1.611 -0.097 -0.691 1.00 0.00 C ATOM 783 CD LYS A 53 -1.463 -1.320 0.198 1.00 0.00 C ATOM 784 CE LYS A 53 -0.390 -2.263 -0.324 1.00 0.00 C ATOM 785 NZ LYS A 53 0.004 -3.274 0.695 1.00 0.00 N ATOM 0 H LYS A 53 -5.033 1.946 -0.365 1.00 0.00 H new ATOM 0 HA LYS A 53 -2.469 2.578 -0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.289 0.567 0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -3.714 -0.178 -1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -1.403 -0.371 -1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -0.874 0.653 -0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.211 -1.006 1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.415 -1.847 0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.756 -2.771 -1.217 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.486 -1.687 -0.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.737 -3.897 0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.377 -2.791 1.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.826 -3.841 0.961 1.00 0.00 H new ATOM 799 N LYS A 54 -3.616 1.408 -3.562 1.00 0.00 N ATOM 800 CA LYS A 54 -3.333 1.304 -4.989 1.00 0.00 C ATOM 801 C LYS A 54 -2.442 2.453 -5.452 1.00 0.00 C ATOM 802 O LYS A 54 -1.449 2.240 -6.148 1.00 0.00 O ATOM 803 CB LYS A 54 -4.637 1.301 -5.790 1.00 0.00 C ATOM 804 CG LYS A 54 -4.436 1.519 -7.279 1.00 0.00 C ATOM 805 CD LYS A 54 -5.520 0.834 -8.094 1.00 0.00 C ATOM 806 CE LYS A 54 -5.219 -0.644 -8.291 1.00 0.00 C ATOM 807 NZ LYS A 54 -4.065 -0.858 -9.208 1.00 0.00 N ATOM 0 H LYS A 54 -4.565 1.142 -3.300 1.00 0.00 H new ATOM 0 HA LYS A 54 -2.806 0.366 -5.162 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -5.146 0.350 -5.636 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.293 2.080 -5.403 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.438 2.587 -7.495 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.460 1.136 -7.575 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.481 0.947 -7.592 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.609 1.321 -9.065 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.006 -1.103 -7.326 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -6.100 -1.144 -8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.086 -1.832 -9.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.125 -0.191 -10.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.177 -0.701 -8.691 1.00 0.00 H new ATOM 821 N HIS A 55 -2.803 3.671 -5.060 1.00 0.00 N ATOM 822 CA HIS A 55 -2.035 4.853 -5.433 1.00 0.00 C ATOM 823 C HIS A 55 -0.634 4.802 -4.833 1.00 0.00 C ATOM 824 O HIS A 55 0.363 4.789 -5.556 1.00 0.00 O ATOM 825 CB HIS A 55 -2.755 6.121 -4.972 1.00 0.00 C ATOM 826 CG HIS A 55 -4.025 6.394 -5.718 1.00 0.00 C ATOM 827 ND1 HIS A 55 -5.184 6.815 -5.101 1.00 0.00 N ATOM 828 CD2 HIS A 55 -4.314 6.305 -7.037 1.00 0.00 C ATOM 829 CE1 HIS A 55 -6.131 6.971 -6.009 1.00 0.00 C ATOM 830 NE2 HIS A 55 -5.629 6.669 -7.192 1.00 0.00 N ATOM 0 H HIS A 55 -3.622 3.865 -4.484 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.945 4.870 -6.519 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -2.979 6.035 -3.909 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -2.085 6.972 -5.089 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.636 6.004 -7.822 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -7.144 7.291 -5.816 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -6.135 6.701 -8.077 1.00 0.00 H new ATOM 838 N LEU A 56 -0.564 4.775 -3.506 1.00 0.00 N ATOM 839 CA LEU A 56 0.715 4.727 -2.808 1.00 0.00 C ATOM 840 C LEU A 56 1.711 3.846 -3.556 1.00 0.00 C ATOM 841 O LEU A 56 2.894 4.173 -3.654 1.00 0.00 O ATOM 842 CB LEU A 56 0.522 4.202 -1.384 1.00 0.00 C ATOM 843 CG LEU A 56 1.798 3.984 -0.570 1.00 0.00 C ATOM 844 CD1 LEU A 56 2.341 5.311 -0.063 1.00 0.00 C ATOM 845 CD2 LEU A 56 1.536 3.034 0.589 1.00 0.00 C ATOM 0 H LEU A 56 -1.379 4.786 -2.892 1.00 0.00 H new ATOM 0 HA LEU A 56 1.115 5.740 -2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.115 4.902 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.017 3.256 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 56 2.548 3.533 -1.220 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.249 5.136 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.568 5.958 -0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.595 5.791 0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 56 2.455 2.891 1.157 1.00 0.00 H new ATOM 0 HD22 LEU A 56 0.770 3.456 1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.195 2.074 0.202 1.00 0.00 H new ATOM 857 N LYS A 57 1.224 2.729 -4.085 1.00 0.00 N ATOM 858 CA LYS A 57 2.069 1.802 -4.828 1.00 0.00 C ATOM 859 C LYS A 57 2.797 2.518 -5.962 1.00 0.00 C ATOM 860 O LYS A 57 4.022 2.464 -6.055 1.00 0.00 O ATOM 861 CB LYS A 57 1.229 0.654 -5.392 1.00 0.00 C ATOM 862 CG LYS A 57 2.003 -0.269 -6.317 1.00 0.00 C ATOM 863 CD LYS A 57 1.418 -1.672 -6.324 1.00 0.00 C ATOM 864 CE LYS A 57 2.292 -2.636 -7.111 1.00 0.00 C ATOM 865 NZ LYS A 57 3.445 -3.124 -6.305 1.00 0.00 N ATOM 0 H LYS A 57 0.247 2.443 -4.013 1.00 0.00 H new ATOM 0 HA LYS A 57 2.812 1.397 -4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.825 0.070 -4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 57 0.379 1.069 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.992 0.136 -7.329 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.046 -0.310 -6.002 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.312 -2.028 -5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 57 0.418 -1.648 -6.758 1.00 0.00 H new ATOM 0 HE2 LYS A 57 1.692 -3.485 -7.438 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.661 -2.141 -8.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.016 -3.778 -6.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.032 -2.316 -6.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.094 -3.619 -5.460 1.00 0.00 H new ATOM 879 N GLU A 58 2.033 3.188 -6.819 1.00 0.00 N ATOM 880 CA GLU A 58 2.606 3.915 -7.945 1.00 0.00 C ATOM 881 C GLU A 58 3.308 5.185 -7.473 1.00 0.00 C ATOM 882 O GLU A 58 4.286 5.629 -8.075 1.00 0.00 O ATOM 883 CB GLU A 58 1.518 4.268 -8.961 1.00 0.00 C ATOM 884 CG GLU A 58 0.730 5.516 -8.599 1.00 0.00 C ATOM 885 CD GLU A 58 -0.270 5.905 -9.671 1.00 0.00 C ATOM 886 OE1 GLU A 58 -1.390 5.353 -9.665 1.00 0.00 O ATOM 887 OE2 GLU A 58 0.067 6.762 -10.515 1.00 0.00 O ATOM 0 H GLU A 58 1.016 3.242 -6.755 1.00 0.00 H new ATOM 0 HA GLU A 58 3.343 3.270 -8.423 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.978 4.410 -9.939 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.830 3.427 -9.051 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.203 5.349 -7.659 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.421 6.343 -8.435 1.00 0.00 H new ATOM 894 N HIS A 59 2.800 5.766 -6.390 1.00 0.00 N ATOM 895 CA HIS A 59 3.377 6.986 -5.836 1.00 0.00 C ATOM 896 C HIS A 59 4.821 6.755 -5.401 1.00 0.00 C ATOM 897 O HIS A 59 5.607 7.697 -5.299 1.00 0.00 O ATOM 898 CB HIS A 59 2.546 7.475 -4.649 1.00 0.00 C ATOM 899 CG HIS A 59 3.151 8.644 -3.935 1.00 0.00 C ATOM 900 ND1 HIS A 59 3.597 8.771 -2.663 1.00 0.00 N flip ATOM 901 CD2 HIS A 59 3.355 9.869 -4.535 1.00 0.00 C flip ATOM 902 CE1 HIS A 59 4.058 10.056 -2.519 1.00 0.00 C flip ATOM 903 NE2 HIS A 59 3.901 10.698 -3.663 1.00 0.00 N flip ATOM 0 H HIS A 59 1.991 5.412 -5.879 1.00 0.00 H new ATOM 0 HA HIS A 59 3.368 7.749 -6.614 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.552 7.750 -5.001 1.00 0.00 H new ATOM 0 HB3 HIS A 59 2.419 6.655 -3.943 1.00 0.00 H new ATOM 0 HD2 HIS A 59 3.107 10.113 -5.558 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.480 10.474 -1.617 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.158 11.669 -3.843 1.00 0.00 H new ATOM 911 N MET A 60 5.162 5.496 -5.145 1.00 0.00 N ATOM 912 CA MET A 60 6.512 5.142 -4.721 1.00 0.00 C ATOM 913 C MET A 60 7.391 4.813 -5.923 1.00 0.00 C ATOM 914 O MET A 60 8.618 4.803 -5.825 1.00 0.00 O ATOM 915 CB MET A 60 6.472 3.951 -3.762 1.00 0.00 C ATOM 916 CG MET A 60 5.691 4.223 -2.487 1.00 0.00 C ATOM 917 SD MET A 60 6.647 5.147 -1.270 1.00 0.00 S ATOM 918 CE MET A 60 5.634 6.613 -1.086 1.00 0.00 C ATOM 0 H MET A 60 4.523 4.705 -5.224 1.00 0.00 H new ATOM 0 HA MET A 60 6.941 6.001 -4.205 1.00 0.00 H new ATOM 0 HB2 MET A 60 6.029 3.097 -4.275 1.00 0.00 H new ATOM 0 HB3 MET A 60 7.493 3.671 -3.500 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.787 4.780 -2.732 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.374 3.276 -2.051 1.00 0.00 H new ATOM 0 HE1 MET A 60 6.225 7.496 -1.327 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.780 6.552 -1.761 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.280 6.684 -0.058 1.00 0.00 H new ATOM 928 N LYS A 61 6.755 4.544 -7.059 1.00 0.00 N ATOM 929 CA LYS A 61 7.478 4.215 -8.281 1.00 0.00 C ATOM 930 C LYS A 61 8.400 5.359 -8.693 1.00 0.00 C ATOM 931 O LYS A 61 9.595 5.159 -8.913 1.00 0.00 O ATOM 932 CB LYS A 61 6.495 3.906 -9.412 1.00 0.00 C ATOM 933 CG LYS A 61 5.778 2.577 -9.248 1.00 0.00 C ATOM 934 CD LYS A 61 4.771 2.345 -10.363 1.00 0.00 C ATOM 935 CE LYS A 61 4.019 1.037 -10.172 1.00 0.00 C ATOM 936 NZ LYS A 61 4.872 -0.144 -10.482 1.00 0.00 N ATOM 0 H LYS A 61 5.740 4.548 -7.158 1.00 0.00 H new ATOM 0 HA LYS A 61 8.088 3.333 -8.086 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.755 4.704 -9.467 1.00 0.00 H new ATOM 0 HB3 LYS A 61 7.033 3.904 -10.360 1.00 0.00 H new ATOM 0 HG2 LYS A 61 6.508 1.767 -9.241 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.268 2.554 -8.285 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.062 3.172 -10.392 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.286 2.333 -11.323 1.00 0.00 H new ATOM 0 HE2 LYS A 61 3.664 0.969 -9.144 1.00 0.00 H new ATOM 0 HE3 LYS A 61 3.138 1.027 -10.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.323 -1.016 -10.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.190 -0.093 -11.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.700 -0.149 -9.852 1.00 0.00 H new ATOM 950 N LEU A 62 7.837 6.558 -8.795 1.00 0.00 N ATOM 951 CA LEU A 62 8.609 7.735 -9.179 1.00 0.00 C ATOM 952 C LEU A 62 9.488 8.209 -8.026 1.00 0.00 C ATOM 953 O LEU A 62 10.235 9.180 -8.159 1.00 0.00 O ATOM 954 CB LEU A 62 7.672 8.862 -9.618 1.00 0.00 C ATOM 955 CG LEU A 62 6.483 9.142 -8.699 1.00 0.00 C ATOM 956 CD1 LEU A 62 5.319 8.223 -9.038 1.00 0.00 C ATOM 957 CD2 LEU A 62 6.885 8.981 -7.241 1.00 0.00 C ATOM 0 H LEU A 62 6.849 6.741 -8.617 1.00 0.00 H new ATOM 0 HA LEU A 62 9.254 7.461 -10.014 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.256 9.777 -9.712 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.290 8.624 -10.611 1.00 0.00 H new ATOM 0 HG LEU A 62 6.163 10.172 -8.854 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.482 8.436 -8.374 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.014 8.388 -10.071 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.626 7.185 -8.912 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.026 9.184 -6.602 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.232 7.962 -7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.686 9.681 -7.005 1.00 0.00 H new ATOM 969 N HIS A 63 9.398 7.516 -6.895 1.00 0.00 N ATOM 970 CA HIS A 63 10.188 7.865 -5.720 1.00 0.00 C ATOM 971 C HIS A 63 11.448 7.009 -5.639 1.00 0.00 C ATOM 972 O HIS A 63 12.524 7.501 -5.299 1.00 0.00 O ATOM 973 CB HIS A 63 9.355 7.689 -4.449 1.00 0.00 C ATOM 974 CG HIS A 63 8.565 8.906 -4.078 1.00 0.00 C ATOM 975 ND1 HIS A 63 9.045 10.190 -4.227 1.00 0.00 N ATOM 976 CD2 HIS A 63 7.319 9.029 -3.564 1.00 0.00 C ATOM 977 CE1 HIS A 63 8.130 11.050 -3.818 1.00 0.00 C ATOM 978 NE2 HIS A 63 7.072 10.371 -3.411 1.00 0.00 N ATOM 0 H HIS A 63 8.786 6.710 -6.768 1.00 0.00 H new ATOM 0 HA HIS A 63 10.485 8.910 -5.809 1.00 0.00 H new ATOM 0 HB2 HIS A 63 8.672 6.850 -4.585 1.00 0.00 H new ATOM 0 HB3 HIS A 63 10.018 7.430 -3.623 1.00 0.00 H new ATOM 0 HD1 HIS A 63 9.963 10.437 -4.596 1.00 0.00 H new ATOM 0 HD2 HIS A 63 6.644 8.222 -3.320 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.230 12.125 -3.816 1.00 0.00 H new