USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=21 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 57 LYS NZ :NH3+ -165:sc= -0.529 (180deg=-0.746) USER MOD Set 1.2: A 61 LYS NZ :NH3+ -177:sc= -0.186 (180deg=-0.218) USER MOD Set 2.1: A 54 LYS NZ :NH3+ -120:sc= 0.0286 (180deg=0) USER MOD Set 2.2: A 55 HIS : no HD1:sc= -0.142 X(o=-0.11,f=-0.037) USER MOD Set 3.1: A 41 CYS SG : rot -168:sc= -0.988 USER MOD Set 3.2: A 46 CYS SG : rot 165:sc= -1.07 USER MOD Set 3.3: A 59 HIS : no HE2:sc= -1.84 K(o=-4.1,f=-4.9) USER MOD Set 3.4: A 63 HIS : no HE2:sc= -0.204 K(o=-4.1,f=-5) USER MOD Set 4.1: A 27 HIS : no HE2:sc= -1.66 K(o=-1.5,f=-3.1!) USER MOD Set 4.2: A 31 TYR OH : rot 79:sc= 0.121 USER MOD Set 5.1: A 10 CYS SG : rot 137:sc= 0.522 USER MOD Set 5.2: A 15 CYS SG : rot -151:sc= -1.76 USER MOD Set 5.3: A 28 HIS : no HE2:sc= -2.11 K(o=-4.2,f=-6.1!) USER MOD Set 5.4: A 33 HIS : no HD1:sc= -0.854 X(o=-4.2,f=-4.3) USER MOD Single : A 8 MET CE :methyl -120:sc= -1.67 (180deg=-5.06!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.18! C(o=-2.2!,f=-8.2!) USER MOD Single : A 23 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.014) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -119:sc= -0.279 (180deg=-1.26) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.322 X(o=-0.32,f=-0.32) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 155:sc= -0.127 (180deg=-0.582) USER MOD Single : A 49 SER OG : rot 34:sc= 1.06 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 LYS NZ :NH3+ -161:sc= -0.141 (180deg=-0.723) USER MOD Single : A 60 MET CE :methyl -149:sc= -0.288 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -27.380 -5.290 0.220 1.00 0.00 N ATOM 60 CA GLY A 7 -26.982 -3.902 0.071 1.00 0.00 C ATOM 61 C GLY A 7 -25.910 -3.497 1.064 1.00 0.00 C ATOM 62 O GLY A 7 -25.830 -4.051 2.160 1.00 0.00 O ATOM 0 HA2 GLY A 7 -26.615 -3.739 -0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -27.854 -3.261 0.201 1.00 0.00 H new ATOM 66 N MET A 8 -25.084 -2.530 0.679 1.00 0.00 N ATOM 67 CA MET A 8 -24.012 -2.053 1.544 1.00 0.00 C ATOM 68 C MET A 8 -24.243 -0.599 1.945 1.00 0.00 C ATOM 69 O MET A 8 -24.050 0.326 1.156 1.00 0.00 O ATOM 70 CB MET A 8 -22.660 -2.190 0.840 1.00 0.00 C ATOM 71 CG MET A 8 -22.321 -3.619 0.449 1.00 0.00 C ATOM 72 SD MET A 8 -21.675 -4.582 1.829 1.00 0.00 S ATOM 73 CE MET A 8 -20.198 -3.651 2.230 1.00 0.00 C ATOM 0 H MET A 8 -25.136 -2.062 -0.226 1.00 0.00 H new ATOM 0 HA MET A 8 -24.008 -2.665 2.446 1.00 0.00 H new ATOM 0 HB2 MET A 8 -22.661 -1.568 -0.055 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.878 -1.806 1.495 1.00 0.00 H new ATOM 0 HG2 MET A 8 -23.214 -4.106 0.058 1.00 0.00 H new ATOM 0 HG3 MET A 8 -21.586 -3.607 -0.356 1.00 0.00 H new ATOM 0 HE1 MET A 8 -19.323 -4.292 2.122 1.00 0.00 H new ATOM 0 HE2 MET A 8 -20.110 -2.800 1.555 1.00 0.00 H new ATOM 0 HE3 MET A 8 -20.261 -3.294 3.258 1.00 0.00 H new ATOM 83 N PRO A 9 -24.668 -0.392 3.201 1.00 0.00 N ATOM 84 CA PRO A 9 -24.935 0.947 3.735 1.00 0.00 C ATOM 85 C PRO A 9 -23.659 1.759 3.927 1.00 0.00 C ATOM 86 O PRO A 9 -22.594 1.206 4.206 1.00 0.00 O ATOM 87 CB PRO A 9 -25.597 0.664 5.085 1.00 0.00 C ATOM 88 CG PRO A 9 -25.098 -0.683 5.478 1.00 0.00 C ATOM 89 CD PRO A 9 -24.919 -1.448 4.196 1.00 0.00 C ATOM 0 HA PRO A 9 -25.550 1.541 3.059 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -25.326 1.418 5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -26.684 0.675 5.003 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -24.156 -0.607 6.022 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -25.807 -1.185 6.136 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -24.085 -2.148 4.259 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -25.806 -2.031 3.948 1.00 0.00 H new ATOM 97 N CYS A 10 -23.772 3.075 3.777 1.00 0.00 N ATOM 98 CA CYS A 10 -22.628 3.964 3.934 1.00 0.00 C ATOM 99 C CYS A 10 -22.281 4.149 5.409 1.00 0.00 C ATOM 100 O CYS A 10 -23.156 4.411 6.235 1.00 0.00 O ATOM 101 CB CYS A 10 -22.919 5.322 3.293 1.00 0.00 C ATOM 102 SG CYS A 10 -21.444 6.366 3.058 1.00 0.00 S ATOM 0 H CYS A 10 -24.645 3.549 3.547 1.00 0.00 H new ATOM 0 HA CYS A 10 -21.774 3.509 3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -23.394 5.161 2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -23.636 5.859 3.915 1.00 0.00 H new ATOM 0 HG CYS A 10 -21.487 6.920 1.883 1.00 0.00 H new ATOM 107 N ASP A 11 -21.000 4.012 5.732 1.00 0.00 N ATOM 108 CA ASP A 11 -20.536 4.165 7.106 1.00 0.00 C ATOM 109 C ASP A 11 -20.626 5.622 7.550 1.00 0.00 C ATOM 110 O ASP A 11 -20.903 5.911 8.714 1.00 0.00 O ATOM 111 CB ASP A 11 -19.097 3.665 7.240 1.00 0.00 C ATOM 112 CG ASP A 11 -18.989 2.162 7.077 1.00 0.00 C ATOM 113 OD1 ASP A 11 -19.305 1.660 5.978 1.00 0.00 O ATOM 114 OD2 ASP A 11 -18.589 1.486 8.049 1.00 0.00 O ATOM 0 H ASP A 11 -20.264 3.795 5.060 1.00 0.00 H new ATOM 0 HA ASP A 11 -21.181 3.567 7.750 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -18.474 4.154 6.491 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -18.706 3.951 8.216 1.00 0.00 H new ATOM 119 N PHE A 12 -20.387 6.536 6.615 1.00 0.00 N ATOM 120 CA PHE A 12 -20.438 7.963 6.911 1.00 0.00 C ATOM 121 C PHE A 12 -21.779 8.341 7.534 1.00 0.00 C ATOM 122 O PHE A 12 -22.846 7.966 7.048 1.00 0.00 O ATOM 123 CB PHE A 12 -20.207 8.778 5.637 1.00 0.00 C ATOM 124 CG PHE A 12 -19.704 10.169 5.898 1.00 0.00 C ATOM 125 CD1 PHE A 12 -18.371 10.392 6.200 1.00 0.00 C ATOM 126 CD2 PHE A 12 -20.565 11.253 5.841 1.00 0.00 C ATOM 127 CE1 PHE A 12 -17.905 11.671 6.440 1.00 0.00 C ATOM 128 CE2 PHE A 12 -20.105 12.534 6.080 1.00 0.00 C ATOM 129 CZ PHE A 12 -18.773 12.743 6.381 1.00 0.00 C ATOM 0 H PHE A 12 -20.156 6.314 5.647 1.00 0.00 H new ATOM 0 HA PHE A 12 -19.648 8.189 7.627 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -19.490 8.254 5.005 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -21.141 8.837 5.079 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -17.688 9.557 6.249 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -21.607 11.095 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.863 11.832 6.673 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -20.786 13.371 6.032 1.00 0.00 H new ATOM 0 HZ PHE A 12 -18.411 13.743 6.570 1.00 0.00 H new ATOM 139 N PRO A 13 -21.724 9.103 8.637 1.00 0.00 N ATOM 140 CA PRO A 13 -22.924 9.550 9.351 1.00 0.00 C ATOM 141 C PRO A 13 -23.719 10.582 8.559 1.00 0.00 C ATOM 142 O PRO A 13 -23.150 11.393 7.830 1.00 0.00 O ATOM 143 CB PRO A 13 -22.363 10.174 10.631 1.00 0.00 C ATOM 144 CG PRO A 13 -20.980 10.595 10.272 1.00 0.00 C ATOM 145 CD PRO A 13 -20.486 9.588 9.271 1.00 0.00 C ATOM 0 HA PRO A 13 -23.621 8.731 9.530 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -22.964 11.024 10.954 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -22.358 9.457 11.452 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -20.976 11.600 9.849 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -20.338 10.617 11.153 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -19.813 10.041 8.543 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -19.937 8.779 9.752 1.00 0.00 H new ATOM 153 N GLY A 14 -25.040 10.545 8.707 1.00 0.00 N ATOM 154 CA GLY A 14 -25.892 11.483 7.999 1.00 0.00 C ATOM 155 C GLY A 14 -26.127 11.079 6.557 1.00 0.00 C ATOM 156 O GLY A 14 -27.260 11.096 6.076 1.00 0.00 O ATOM 0 H GLY A 14 -25.535 9.883 9.304 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -26.850 11.558 8.513 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -25.438 12.473 8.026 1.00 0.00 H new ATOM 160 N CYS A 15 -25.053 10.716 5.864 1.00 0.00 N ATOM 161 CA CYS A 15 -25.145 10.308 4.468 1.00 0.00 C ATOM 162 C CYS A 15 -26.331 9.372 4.251 1.00 0.00 C ATOM 163 O CYS A 15 -27.140 9.577 3.347 1.00 0.00 O ATOM 164 CB CYS A 15 -23.851 9.618 4.029 1.00 0.00 C ATOM 165 SG CYS A 15 -23.879 9.005 2.314 1.00 0.00 S ATOM 0 H CYS A 15 -24.108 10.696 6.247 1.00 0.00 H new ATOM 0 HA CYS A 15 -25.295 11.203 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -23.023 10.318 4.140 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -23.653 8.782 4.699 1.00 0.00 H new ATOM 0 HG CYS A 15 -23.102 7.968 2.211 1.00 0.00 H new ATOM 170 N GLY A 16 -26.428 8.345 5.090 1.00 0.00 N ATOM 171 CA GLY A 16 -27.518 7.393 4.974 1.00 0.00 C ATOM 172 C GLY A 16 -27.757 6.957 3.543 1.00 0.00 C ATOM 173 O GLY A 16 -28.861 7.102 3.019 1.00 0.00 O ATOM 0 H GLY A 16 -25.772 8.155 5.847 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -27.298 6.518 5.585 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -28.430 7.839 5.372 1.00 0.00 H new ATOM 177 N ARG A 17 -26.719 6.422 2.907 1.00 0.00 N ATOM 178 CA ARG A 17 -26.821 5.966 1.526 1.00 0.00 C ATOM 179 C ARG A 17 -26.524 4.473 1.424 1.00 0.00 C ATOM 180 O ARG A 17 -25.542 3.985 1.985 1.00 0.00 O ATOM 181 CB ARG A 17 -25.857 6.751 0.635 1.00 0.00 C ATOM 182 CG ARG A 17 -26.397 8.103 0.197 1.00 0.00 C ATOM 183 CD ARG A 17 -25.837 8.514 -1.156 1.00 0.00 C ATOM 184 NE ARG A 17 -26.419 9.766 -1.632 1.00 0.00 N ATOM 185 CZ ARG A 17 -27.580 9.839 -2.274 1.00 0.00 C ATOM 186 NH1 ARG A 17 -28.279 8.738 -2.514 1.00 0.00 N ATOM 187 NH2 ARG A 17 -28.044 11.015 -2.675 1.00 0.00 N ATOM 0 H ARG A 17 -25.798 6.294 3.326 1.00 0.00 H new ATOM 0 HA ARG A 17 -27.842 6.140 1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -24.920 6.900 1.171 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -25.628 6.157 -0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -27.485 8.062 0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -26.142 8.857 0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -24.755 8.622 -1.083 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -26.030 7.725 -1.883 1.00 0.00 H new ATOM 0 HE ARG A 17 -25.906 10.631 -1.462 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -27.926 7.832 -2.206 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -29.170 8.797 -3.007 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -27.509 11.864 -2.491 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -28.935 11.070 -3.168 1.00 0.00 H new ATOM 201 N ILE A 18 -27.378 3.753 0.705 1.00 0.00 N ATOM 202 CA ILE A 18 -27.206 2.316 0.528 1.00 0.00 C ATOM 203 C ILE A 18 -27.039 1.959 -0.945 1.00 0.00 C ATOM 204 O ILE A 18 -27.634 2.590 -1.819 1.00 0.00 O ATOM 205 CB ILE A 18 -28.400 1.532 1.103 1.00 0.00 C ATOM 206 CG1 ILE A 18 -28.572 1.840 2.592 1.00 0.00 C ATOM 207 CG2 ILE A 18 -28.207 0.038 0.885 1.00 0.00 C ATOM 208 CD1 ILE A 18 -29.855 1.294 3.178 1.00 0.00 C ATOM 0 H ILE A 18 -28.196 4.141 0.235 1.00 0.00 H new ATOM 0 HA ILE A 18 -26.303 2.037 1.071 1.00 0.00 H new ATOM 0 HB ILE A 18 -29.305 1.843 0.580 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -27.726 1.425 3.140 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -28.547 2.920 2.737 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -29.059 -0.503 1.297 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -28.129 -0.167 -0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -27.295 -0.288 1.385 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -29.910 1.550 4.236 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -30.707 1.728 2.655 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -29.874 0.210 3.066 1.00 0.00 H new ATOM 220 N PHE A 19 -26.229 0.941 -1.213 1.00 0.00 N ATOM 221 CA PHE A 19 -25.984 0.498 -2.581 1.00 0.00 C ATOM 222 C PHE A 19 -26.069 -1.022 -2.684 1.00 0.00 C ATOM 223 O PHE A 19 -25.388 -1.743 -1.955 1.00 0.00 O ATOM 224 CB PHE A 19 -24.611 0.977 -3.057 1.00 0.00 C ATOM 225 CG PHE A 19 -24.317 2.406 -2.699 1.00 0.00 C ATOM 226 CD1 PHE A 19 -24.222 2.796 -1.372 1.00 0.00 C ATOM 227 CD2 PHE A 19 -24.135 3.358 -3.688 1.00 0.00 C ATOM 228 CE1 PHE A 19 -23.952 4.110 -1.040 1.00 0.00 C ATOM 229 CE2 PHE A 19 -23.865 4.674 -3.362 1.00 0.00 C ATOM 230 CZ PHE A 19 -23.772 5.050 -2.036 1.00 0.00 C ATOM 0 H PHE A 19 -25.731 0.407 -0.501 1.00 0.00 H new ATOM 0 HA PHE A 19 -26.754 0.931 -3.220 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -23.842 0.337 -2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -24.550 0.862 -4.139 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -24.361 2.065 -0.589 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -24.205 3.069 -4.726 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -23.882 4.402 -0.003 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -23.727 5.407 -4.143 1.00 0.00 H new ATOM 0 HZ PHE A 19 -23.559 6.077 -1.779 1.00 0.00 H new ATOM 240 N SER A 20 -26.911 -1.501 -3.594 1.00 0.00 N ATOM 241 CA SER A 20 -27.089 -2.935 -3.790 1.00 0.00 C ATOM 242 C SER A 20 -25.771 -3.599 -4.176 1.00 0.00 C ATOM 243 O SER A 20 -25.659 -4.824 -4.184 1.00 0.00 O ATOM 244 CB SER A 20 -28.140 -3.197 -4.871 1.00 0.00 C ATOM 245 OG SER A 20 -27.791 -2.556 -6.087 1.00 0.00 O ATOM 0 H SER A 20 -27.480 -0.917 -4.207 1.00 0.00 H new ATOM 0 HA SER A 20 -27.431 -3.365 -2.848 1.00 0.00 H new ATOM 0 HB2 SER A 20 -28.237 -4.270 -5.036 1.00 0.00 H new ATOM 0 HB3 SER A 20 -29.112 -2.838 -4.533 1.00 0.00 H new ATOM 0 HG SER A 20 -28.477 -2.740 -6.762 1.00 0.00 H new ATOM 251 N ASN A 21 -24.774 -2.779 -4.495 1.00 0.00 N ATOM 252 CA ASN A 21 -23.462 -3.286 -4.882 1.00 0.00 C ATOM 253 C ASN A 21 -22.365 -2.673 -4.017 1.00 0.00 C ATOM 254 O ASN A 21 -22.393 -1.480 -3.714 1.00 0.00 O ATOM 255 CB ASN A 21 -23.191 -2.984 -6.357 1.00 0.00 C ATOM 256 CG ASN A 21 -23.850 -1.697 -6.815 1.00 0.00 C ATOM 257 OD1 ASN A 21 -24.269 -0.877 -5.998 1.00 0.00 O ATOM 258 ND2 ASN A 21 -23.945 -1.515 -8.127 1.00 0.00 N ATOM 0 H ASN A 21 -24.850 -1.762 -4.493 1.00 0.00 H new ATOM 0 HA ASN A 21 -23.458 -4.366 -4.732 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -22.115 -2.916 -6.519 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -23.553 -3.811 -6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -24.379 -0.668 -8.494 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -23.584 -2.222 -8.767 1.00 0.00 H new ATOM 265 N ARG A 22 -21.400 -3.497 -3.622 1.00 0.00 N ATOM 266 CA ARG A 22 -20.294 -3.037 -2.792 1.00 0.00 C ATOM 267 C ARG A 22 -19.345 -2.151 -3.593 1.00 0.00 C ATOM 268 O ARG A 22 -19.094 -1.004 -3.226 1.00 0.00 O ATOM 269 CB ARG A 22 -19.531 -4.231 -2.215 1.00 0.00 C ATOM 270 CG ARG A 22 -18.805 -3.919 -0.916 1.00 0.00 C ATOM 271 CD ARG A 22 -17.466 -3.245 -1.174 1.00 0.00 C ATOM 272 NE ARG A 22 -17.033 -2.435 -0.039 1.00 0.00 N ATOM 273 CZ ARG A 22 -16.478 -2.942 1.056 1.00 0.00 C ATOM 274 NH1 ARG A 22 -16.289 -4.250 1.163 1.00 0.00 N ATOM 275 NH2 ARG A 22 -16.110 -2.140 2.047 1.00 0.00 N ATOM 0 H ARG A 22 -21.362 -4.487 -3.864 1.00 0.00 H new ATOM 0 HA ARG A 22 -20.707 -2.449 -1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -20.230 -5.050 -2.043 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.807 -4.579 -2.952 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -19.426 -3.272 -0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -18.648 -4.840 -0.355 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.713 -4.004 -1.386 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -17.542 -2.615 -2.061 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.164 -1.425 -0.090 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.570 -4.870 0.403 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.863 -4.636 2.005 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.253 -1.133 1.968 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.684 -2.530 2.888 1.00 0.00 H new ATOM 289 N GLN A 23 -18.819 -2.693 -4.687 1.00 0.00 N ATOM 290 CA GLN A 23 -17.896 -1.952 -5.538 1.00 0.00 C ATOM 291 C GLN A 23 -18.376 -0.519 -5.743 1.00 0.00 C ATOM 292 O GLN A 23 -17.622 0.434 -5.543 1.00 0.00 O ATOM 293 CB GLN A 23 -17.745 -2.650 -6.891 1.00 0.00 C ATOM 294 CG GLN A 23 -16.769 -3.816 -6.868 1.00 0.00 C ATOM 295 CD GLN A 23 -15.322 -3.366 -6.865 1.00 0.00 C ATOM 296 OE1 GLN A 23 -14.605 -3.547 -5.880 1.00 0.00 O ATOM 297 NE2 GLN A 23 -14.883 -2.774 -7.970 1.00 0.00 N ATOM 0 H GLN A 23 -19.016 -3.642 -5.004 1.00 0.00 H new ATOM 0 HA GLN A 23 -16.926 -1.924 -5.041 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -18.721 -3.010 -7.216 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -17.412 -1.922 -7.631 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -16.958 -4.425 -5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -16.946 -4.450 -7.736 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.511 -2.644 -8.763 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -13.918 -2.449 -8.026 1.00 0.00 H new ATOM 306 N TYR A 24 -19.634 -0.374 -6.144 1.00 0.00 N ATOM 307 CA TYR A 24 -20.214 0.943 -6.379 1.00 0.00 C ATOM 308 C TYR A 24 -20.220 1.773 -5.099 1.00 0.00 C ATOM 309 O TYR A 24 -19.945 2.973 -5.121 1.00 0.00 O ATOM 310 CB TYR A 24 -21.639 0.807 -6.919 1.00 0.00 C ATOM 311 CG TYR A 24 -21.712 0.740 -8.427 1.00 0.00 C ATOM 312 CD1 TYR A 24 -20.965 -0.191 -9.138 1.00 0.00 C ATOM 313 CD2 TYR A 24 -22.528 1.608 -9.142 1.00 0.00 C ATOM 314 CE1 TYR A 24 -21.028 -0.255 -10.517 1.00 0.00 C ATOM 315 CE2 TYR A 24 -22.599 1.551 -10.521 1.00 0.00 C ATOM 316 CZ TYR A 24 -21.846 0.618 -11.203 1.00 0.00 C ATOM 317 OH TYR A 24 -21.913 0.556 -12.576 1.00 0.00 O ATOM 0 H TYR A 24 -20.272 -1.152 -6.313 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.599 1.455 -7.119 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -22.092 -0.092 -6.502 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -22.232 1.653 -6.572 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.324 -0.877 -8.604 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -23.117 2.340 -8.611 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -20.440 -0.984 -11.054 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -23.240 2.232 -11.061 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.535 1.238 -12.904 1.00 0.00 H new ATOM 327 N LEU A 25 -20.535 1.124 -3.983 1.00 0.00 N ATOM 328 CA LEU A 25 -20.576 1.799 -2.691 1.00 0.00 C ATOM 329 C LEU A 25 -19.219 2.407 -2.350 1.00 0.00 C ATOM 330 O LEU A 25 -19.091 3.622 -2.204 1.00 0.00 O ATOM 331 CB LEU A 25 -20.999 0.820 -1.595 1.00 0.00 C ATOM 332 CG LEU A 25 -20.689 1.245 -0.159 1.00 0.00 C ATOM 333 CD1 LEU A 25 -19.206 1.081 0.138 1.00 0.00 C ATOM 334 CD2 LEU A 25 -21.126 2.683 0.078 1.00 0.00 C ATOM 0 H LEU A 25 -20.766 0.131 -3.947 1.00 0.00 H new ATOM 0 HA LEU A 25 -21.308 2.604 -2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -22.073 0.653 -1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -20.512 -0.137 -1.783 1.00 0.00 H new ATOM 0 HG LEU A 25 -21.248 0.600 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -19.004 1.388 1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -18.923 0.036 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -18.627 1.701 -0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -20.898 2.968 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -20.595 3.342 -0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -22.199 2.770 -0.093 1.00 0.00 H new ATOM 346 N ASN A 26 -18.208 1.553 -2.228 1.00 0.00 N ATOM 347 CA ASN A 26 -16.859 2.006 -1.906 1.00 0.00 C ATOM 348 C ASN A 26 -16.504 3.260 -2.699 1.00 0.00 C ATOM 349 O ASN A 26 -16.205 4.307 -2.123 1.00 0.00 O ATOM 350 CB ASN A 26 -15.844 0.899 -2.199 1.00 0.00 C ATOM 351 CG ASN A 26 -14.456 1.240 -1.693 1.00 0.00 C ATOM 352 OD1 ASN A 26 -13.575 1.612 -2.469 1.00 0.00 O ATOM 353 ND2 ASN A 26 -14.254 1.114 -0.387 1.00 0.00 N ATOM 0 H ASN A 26 -18.297 0.544 -2.347 1.00 0.00 H new ATOM 0 HA ASN A 26 -16.826 2.248 -0.844 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -16.179 -0.029 -1.736 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.803 0.722 -3.274 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -13.340 1.329 0.011 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.013 0.802 0.219 1.00 0.00 H new ATOM 360 N HIS A 27 -16.538 3.147 -4.023 1.00 0.00 N ATOM 361 CA HIS A 27 -16.221 4.272 -4.895 1.00 0.00 C ATOM 362 C HIS A 27 -16.820 5.566 -4.352 1.00 0.00 C ATOM 363 O HIS A 27 -16.145 6.593 -4.281 1.00 0.00 O ATOM 364 CB HIS A 27 -16.738 4.010 -6.309 1.00 0.00 C ATOM 365 CG HIS A 27 -15.933 4.686 -7.376 1.00 0.00 C ATOM 366 ND1 HIS A 27 -16.411 5.739 -8.127 1.00 0.00 N ATOM 367 CD2 HIS A 27 -14.673 4.454 -7.815 1.00 0.00 C ATOM 368 CE1 HIS A 27 -15.482 6.124 -8.983 1.00 0.00 C ATOM 369 NE2 HIS A 27 -14.417 5.361 -8.814 1.00 0.00 N ATOM 0 H HIS A 27 -16.782 2.288 -4.515 1.00 0.00 H new ATOM 0 HA HIS A 27 -15.137 4.380 -4.928 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -16.740 2.936 -6.493 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -17.772 4.347 -6.377 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -17.338 6.156 -8.036 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.996 3.697 -7.448 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.577 6.926 -9.700 1.00 0.00 H new ATOM 377 N HIS A 28 -18.093 5.509 -3.972 1.00 0.00 N ATOM 378 CA HIS A 28 -18.784 6.676 -3.436 1.00 0.00 C ATOM 379 C HIS A 28 -18.109 7.168 -2.159 1.00 0.00 C ATOM 380 O HIS A 28 -17.571 8.275 -2.116 1.00 0.00 O ATOM 381 CB HIS A 28 -20.250 6.344 -3.157 1.00 0.00 C ATOM 382 CG HIS A 28 -20.855 7.173 -2.066 1.00 0.00 C ATOM 383 ND1 HIS A 28 -21.287 8.469 -2.257 1.00 0.00 N ATOM 384 CD2 HIS A 28 -21.100 6.884 -0.767 1.00 0.00 C ATOM 385 CE1 HIS A 28 -21.770 8.941 -1.122 1.00 0.00 C ATOM 386 NE2 HIS A 28 -21.669 7.999 -0.202 1.00 0.00 N ATOM 0 H HIS A 28 -18.666 4.667 -4.025 1.00 0.00 H new ATOM 0 HA HIS A 28 -18.735 7.470 -4.181 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -20.826 6.485 -4.071 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -20.331 5.291 -2.889 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -21.241 8.982 -3.137 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -20.888 5.950 -0.267 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -22.178 9.930 -0.972 1.00 0.00 H new ATOM 394 N LYS A 29 -18.142 6.340 -1.121 1.00 0.00 N ATOM 395 CA LYS A 29 -17.534 6.689 0.157 1.00 0.00 C ATOM 396 C LYS A 29 -16.140 7.276 -0.046 1.00 0.00 C ATOM 397 O LYS A 29 -15.825 8.347 0.474 1.00 0.00 O ATOM 398 CB LYS A 29 -17.453 5.457 1.060 1.00 0.00 C ATOM 399 CG LYS A 29 -18.608 4.489 0.874 1.00 0.00 C ATOM 400 CD LYS A 29 -18.664 3.465 1.995 1.00 0.00 C ATOM 401 CE LYS A 29 -17.329 2.758 2.172 1.00 0.00 C ATOM 402 NZ LYS A 29 -16.459 3.456 3.160 1.00 0.00 N ATOM 0 H LYS A 29 -18.584 5.421 -1.140 1.00 0.00 H new ATOM 0 HA LYS A 29 -18.160 7.442 0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -16.517 4.934 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -17.425 5.781 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -19.546 5.043 0.839 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -18.504 3.977 -0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -18.942 3.959 2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -19.440 2.731 1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -17.501 1.733 2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.817 2.703 1.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.583 3.766 2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.961 4.284 3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.225 2.806 3.937 1.00 0.00 H new ATOM 416 N LYS A 30 -15.310 6.570 -0.806 1.00 0.00 N ATOM 417 CA LYS A 30 -13.952 7.021 -1.081 1.00 0.00 C ATOM 418 C LYS A 30 -13.959 8.384 -1.765 1.00 0.00 C ATOM 419 O LYS A 30 -13.498 9.376 -1.200 1.00 0.00 O ATOM 420 CB LYS A 30 -13.221 6.002 -1.958 1.00 0.00 C ATOM 421 CG LYS A 30 -11.708 6.081 -1.850 1.00 0.00 C ATOM 422 CD LYS A 30 -11.029 5.343 -2.992 1.00 0.00 C ATOM 423 CE LYS A 30 -9.558 5.715 -3.099 1.00 0.00 C ATOM 424 NZ LYS A 30 -8.825 4.819 -4.036 1.00 0.00 N ATOM 0 H LYS A 30 -15.555 5.682 -1.243 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.428 7.114 -0.130 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.545 4.999 -1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.511 6.155 -2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.396 7.125 -1.854 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.387 5.656 -0.899 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.123 4.268 -2.839 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.534 5.577 -3.929 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.468 6.747 -3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.098 5.663 -2.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.826 5.106 -4.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.889 3.837 -3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.248 4.887 -4.984 1.00 0.00 H new ATOM 438 N TYR A 31 -14.486 8.426 -2.984 1.00 0.00 N ATOM 439 CA TYR A 31 -14.553 9.667 -3.746 1.00 0.00 C ATOM 440 C TYR A 31 -15.256 10.760 -2.946 1.00 0.00 C ATOM 441 O TYR A 31 -14.635 11.739 -2.534 1.00 0.00 O ATOM 442 CB TYR A 31 -15.283 9.439 -5.070 1.00 0.00 C ATOM 443 CG TYR A 31 -14.405 8.852 -6.152 1.00 0.00 C ATOM 444 CD1 TYR A 31 -13.541 7.799 -5.878 1.00 0.00 C ATOM 445 CD2 TYR A 31 -14.440 9.349 -7.449 1.00 0.00 C ATOM 446 CE1 TYR A 31 -12.736 7.260 -6.863 1.00 0.00 C ATOM 447 CE2 TYR A 31 -13.641 8.815 -8.441 1.00 0.00 C ATOM 448 CZ TYR A 31 -12.790 7.771 -8.143 1.00 0.00 C ATOM 449 OH TYR A 31 -11.992 7.236 -9.128 1.00 0.00 O ATOM 0 H TYR A 31 -14.873 7.614 -3.465 1.00 0.00 H new ATOM 0 HA TYR A 31 -13.533 9.992 -3.953 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -16.129 8.773 -4.899 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -15.690 10.388 -5.419 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -13.498 7.395 -4.877 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -15.104 10.167 -7.686 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -12.068 6.443 -6.632 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -13.682 9.213 -9.444 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.390 6.402 -9.454 1.00 0.00 H new ATOM 459 N GLN A 32 -16.555 10.583 -2.731 1.00 0.00 N ATOM 460 CA GLN A 32 -17.344 11.554 -1.981 1.00 0.00 C ATOM 461 C GLN A 32 -16.682 11.878 -0.646 1.00 0.00 C ATOM 462 O GLN A 32 -16.188 12.987 -0.439 1.00 0.00 O ATOM 463 CB GLN A 32 -18.759 11.021 -1.747 1.00 0.00 C ATOM 464 CG GLN A 32 -19.621 11.012 -2.998 1.00 0.00 C ATOM 465 CD GLN A 32 -19.610 12.343 -3.724 1.00 0.00 C ATOM 466 OE1 GLN A 32 -20.078 13.354 -3.199 1.00 0.00 O ATOM 467 NE2 GLN A 32 -19.073 12.352 -4.939 1.00 0.00 N ATOM 0 H GLN A 32 -17.084 9.777 -3.065 1.00 0.00 H new ATOM 0 HA GLN A 32 -17.401 12.470 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -18.695 10.007 -1.353 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -19.246 11.629 -0.985 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -19.268 10.232 -3.672 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -20.646 10.759 -2.727 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -18.696 11.491 -5.337 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -19.037 13.219 -5.474 1.00 0.00 H new ATOM 476 N HIS A 33 -16.676 10.903 0.258 1.00 0.00 N ATOM 477 CA HIS A 33 -16.074 11.085 1.574 1.00 0.00 C ATOM 478 C HIS A 33 -14.571 10.827 1.524 1.00 0.00 C ATOM 479 O HIS A 33 -14.129 9.677 1.501 1.00 0.00 O ATOM 480 CB HIS A 33 -16.730 10.152 2.591 1.00 0.00 C ATOM 481 CG HIS A 33 -18.225 10.127 2.504 1.00 0.00 C ATOM 482 ND1 HIS A 33 -18.997 11.269 2.493 1.00 0.00 N ATOM 483 CD2 HIS A 33 -19.090 9.089 2.421 1.00 0.00 C ATOM 484 CE1 HIS A 33 -20.273 10.934 2.409 1.00 0.00 C ATOM 485 NE2 HIS A 33 -20.356 9.617 2.364 1.00 0.00 N ATOM 0 H HIS A 33 -17.081 9.980 0.103 1.00 0.00 H new ATOM 0 HA HIS A 33 -16.237 12.118 1.882 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.349 9.142 2.443 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -16.438 10.459 3.595 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -18.832 8.040 2.403 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -21.106 11.621 2.382 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -21.220 9.079 2.298 1.00 0.00 H new ATOM 579 N PHE A 39 -2.690 12.358 1.042 1.00 0.00 N ATOM 580 CA PHE A 39 -2.037 12.559 -0.246 1.00 0.00 C ATOM 581 C PHE A 39 -2.502 11.518 -1.260 1.00 0.00 C ATOM 582 O PHE A 39 -2.896 10.411 -0.893 1.00 0.00 O ATOM 583 CB PHE A 39 -0.517 12.490 -0.087 1.00 0.00 C ATOM 584 CG PHE A 39 0.229 13.314 -1.097 1.00 0.00 C ATOM 585 CD1 PHE A 39 -0.141 14.625 -1.350 1.00 0.00 C ATOM 586 CD2 PHE A 39 1.301 12.778 -1.792 1.00 0.00 C ATOM 587 CE1 PHE A 39 0.544 15.386 -2.279 1.00 0.00 C ATOM 588 CE2 PHE A 39 1.990 13.534 -2.722 1.00 0.00 C ATOM 589 CZ PHE A 39 1.611 14.840 -2.965 1.00 0.00 C ATOM 0 HA PHE A 39 -2.312 13.547 -0.615 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -0.249 12.827 0.914 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.198 11.451 -0.170 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.974 15.057 -0.815 1.00 0.00 H new ATOM 0 HD2 PHE A 39 1.602 11.758 -1.605 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.245 16.406 -2.468 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.823 13.104 -3.258 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.148 15.433 -3.690 1.00 0.00 H new ATOM 599 N SER A 40 -2.454 11.882 -2.537 1.00 0.00 N ATOM 600 CA SER A 40 -2.874 10.982 -3.605 1.00 0.00 C ATOM 601 C SER A 40 -1.776 10.832 -4.653 1.00 0.00 C ATOM 602 O SER A 40 -0.952 11.729 -4.838 1.00 0.00 O ATOM 603 CB SER A 40 -4.155 11.499 -4.262 1.00 0.00 C ATOM 604 OG SER A 40 -3.994 12.831 -4.716 1.00 0.00 O ATOM 0 H SER A 40 -2.128 12.794 -2.858 1.00 0.00 H new ATOM 0 HA SER A 40 -3.069 10.003 -3.166 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.422 10.856 -5.100 1.00 0.00 H new ATOM 0 HB3 SER A 40 -4.978 11.452 -3.549 1.00 0.00 H new ATOM 0 HG SER A 40 -4.826 13.137 -5.133 1.00 0.00 H new ATOM 610 N CYS A 41 -1.770 9.693 -5.337 1.00 0.00 N ATOM 611 CA CYS A 41 -0.774 9.424 -6.367 1.00 0.00 C ATOM 612 C CYS A 41 -1.095 10.190 -7.647 1.00 0.00 C ATOM 613 O CYS A 41 -2.237 10.233 -8.105 1.00 0.00 O ATOM 614 CB CYS A 41 -0.706 7.924 -6.660 1.00 0.00 C ATOM 615 SG CYS A 41 0.574 7.460 -7.870 1.00 0.00 S ATOM 0 H CYS A 41 -2.444 8.941 -5.196 1.00 0.00 H new ATOM 0 HA CYS A 41 0.195 9.759 -5.997 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.520 7.391 -5.728 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.677 7.592 -7.029 1.00 0.00 H new ATOM 0 HG CYS A 41 0.395 6.227 -8.240 1.00 0.00 H new ATOM 620 N PRO A 42 -0.063 10.808 -8.241 1.00 0.00 N ATOM 621 CA PRO A 42 -0.210 11.583 -9.477 1.00 0.00 C ATOM 622 C PRO A 42 -0.500 10.698 -10.684 1.00 0.00 C ATOM 623 O PRO A 42 -0.612 11.185 -11.809 1.00 0.00 O ATOM 624 CB PRO A 42 1.151 12.266 -9.630 1.00 0.00 C ATOM 625 CG PRO A 42 2.103 11.385 -8.897 1.00 0.00 C ATOM 626 CD PRO A 42 1.325 10.799 -7.751 1.00 0.00 C ATOM 0 HA PRO A 42 -1.048 12.278 -9.426 1.00 0.00 H new ATOM 0 HB2 PRO A 42 1.429 12.363 -10.679 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.139 13.272 -9.209 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.489 10.601 -9.548 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.961 11.952 -8.537 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.660 9.790 -7.512 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.435 11.394 -6.845 1.00 0.00 H new ATOM 634 N GLU A 43 -0.623 9.397 -10.443 1.00 0.00 N ATOM 635 CA GLU A 43 -0.901 8.445 -11.512 1.00 0.00 C ATOM 636 C GLU A 43 -2.292 7.839 -11.353 1.00 0.00 C ATOM 637 O GLU A 43 -2.605 7.196 -10.351 1.00 0.00 O ATOM 638 CB GLU A 43 0.153 7.336 -11.524 1.00 0.00 C ATOM 639 CG GLU A 43 0.053 6.415 -12.729 1.00 0.00 C ATOM 640 CD GLU A 43 0.867 6.907 -13.909 1.00 0.00 C ATOM 641 OE1 GLU A 43 1.964 7.459 -13.685 1.00 0.00 O ATOM 642 OE2 GLU A 43 0.406 6.741 -15.058 1.00 0.00 O ATOM 0 H GLU A 43 -0.535 8.978 -9.517 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.864 8.981 -12.460 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.145 7.788 -11.504 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.055 6.743 -10.615 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.393 5.418 -12.449 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.992 6.324 -13.026 1.00 0.00 H new ATOM 649 N PRO A 44 -3.147 8.047 -12.365 1.00 0.00 N ATOM 650 CA PRO A 44 -4.518 7.529 -12.362 1.00 0.00 C ATOM 651 C PRO A 44 -4.566 6.012 -12.505 1.00 0.00 C ATOM 652 O PRO A 44 -5.256 5.329 -11.748 1.00 0.00 O ATOM 653 CB PRO A 44 -5.154 8.201 -13.581 1.00 0.00 C ATOM 654 CG PRO A 44 -4.010 8.502 -14.487 1.00 0.00 C ATOM 655 CD PRO A 44 -2.841 8.803 -13.591 1.00 0.00 C ATOM 0 HA PRO A 44 -5.031 7.742 -11.424 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.878 7.544 -14.063 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.686 9.110 -13.300 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.795 7.655 -15.138 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.236 9.351 -15.132 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.900 8.481 -14.037 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.751 9.871 -13.393 1.00 0.00 H new ATOM 663 N ALA A 45 -3.827 5.490 -13.479 1.00 0.00 N ATOM 664 CA ALA A 45 -3.783 4.053 -13.718 1.00 0.00 C ATOM 665 C ALA A 45 -3.354 3.300 -12.464 1.00 0.00 C ATOM 666 O ALA A 45 -3.767 2.162 -12.238 1.00 0.00 O ATOM 667 CB ALA A 45 -2.843 3.739 -14.873 1.00 0.00 C ATOM 0 H ALA A 45 -3.251 6.041 -14.115 1.00 0.00 H new ATOM 0 HA ALA A 45 -4.788 3.723 -13.981 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.820 2.662 -15.041 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.195 4.239 -15.775 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.840 4.090 -14.632 1.00 0.00 H new ATOM 673 N CYS A 46 -2.522 3.941 -11.650 1.00 0.00 N ATOM 674 CA CYS A 46 -2.035 3.332 -10.418 1.00 0.00 C ATOM 675 C CYS A 46 -3.165 3.180 -9.404 1.00 0.00 C ATOM 676 O CYS A 46 -3.389 2.096 -8.867 1.00 0.00 O ATOM 677 CB CYS A 46 -0.907 4.175 -9.819 1.00 0.00 C ATOM 678 SG CYS A 46 -0.530 3.784 -8.080 1.00 0.00 S ATOM 0 H CYS A 46 -2.171 4.883 -11.822 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.650 2.341 -10.659 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.006 4.034 -10.416 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.176 5.229 -9.893 1.00 0.00 H new ATOM 0 HG CYS A 46 0.616 4.305 -7.757 1.00 0.00 H new ATOM 683 N GLY A 47 -3.873 4.275 -9.145 1.00 0.00 N ATOM 684 CA GLY A 47 -4.970 4.242 -8.196 1.00 0.00 C ATOM 685 C GLY A 47 -4.530 3.796 -6.816 1.00 0.00 C ATOM 686 O GLY A 47 -4.861 2.695 -6.376 1.00 0.00 O ATOM 0 H GLY A 47 -3.706 5.184 -9.576 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.418 5.234 -8.128 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -5.744 3.567 -8.563 1.00 0.00 H new ATOM 690 N LYS A 48 -3.780 4.653 -6.131 1.00 0.00 N ATOM 691 CA LYS A 48 -3.293 4.342 -4.792 1.00 0.00 C ATOM 692 C LYS A 48 -3.071 5.617 -3.985 1.00 0.00 C ATOM 693 O LYS A 48 -2.158 6.392 -4.268 1.00 0.00 O ATOM 694 CB LYS A 48 -1.989 3.545 -4.874 1.00 0.00 C ATOM 695 CG LYS A 48 -2.149 2.183 -5.527 1.00 0.00 C ATOM 696 CD LYS A 48 -1.003 1.253 -5.166 1.00 0.00 C ATOM 697 CE LYS A 48 -1.211 0.616 -3.801 1.00 0.00 C ATOM 698 NZ LYS A 48 -2.418 -0.255 -3.773 1.00 0.00 N ATOM 0 H LYS A 48 -3.496 5.568 -6.481 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.049 3.740 -4.288 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.254 4.123 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.590 3.412 -3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.093 1.737 -5.214 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.196 2.301 -6.610 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.914 0.473 -5.923 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.066 1.810 -5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.332 0.027 -3.537 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.309 1.397 -3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.310 -0.974 -3.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.259 0.324 -3.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.529 -0.724 -4.695 1.00 0.00 H new ATOM 712 N SER A 49 -3.912 5.828 -2.977 1.00 0.00 N ATOM 713 CA SER A 49 -3.809 7.010 -2.130 1.00 0.00 C ATOM 714 C SER A 49 -3.227 6.652 -0.766 1.00 0.00 C ATOM 715 O SER A 49 -3.461 5.561 -0.245 1.00 0.00 O ATOM 716 CB SER A 49 -5.184 7.660 -1.955 1.00 0.00 C ATOM 717 OG SER A 49 -5.119 8.758 -1.062 1.00 0.00 O ATOM 0 H SER A 49 -4.672 5.195 -2.727 1.00 0.00 H new ATOM 0 HA SER A 49 -3.139 7.718 -2.618 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.557 7.996 -2.923 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.893 6.923 -1.579 1.00 0.00 H new ATOM 0 HG SER A 49 -4.253 9.207 -1.158 1.00 0.00 H new ATOM 723 N PHE A 50 -2.466 7.579 -0.193 1.00 0.00 N ATOM 724 CA PHE A 50 -1.848 7.362 1.110 1.00 0.00 C ATOM 725 C PHE A 50 -2.278 8.439 2.102 1.00 0.00 C ATOM 726 O PHE A 50 -2.686 9.532 1.710 1.00 0.00 O ATOM 727 CB PHE A 50 -0.324 7.352 0.980 1.00 0.00 C ATOM 728 CG PHE A 50 0.184 6.371 -0.038 1.00 0.00 C ATOM 729 CD1 PHE A 50 0.296 6.730 -1.371 1.00 0.00 C ATOM 730 CD2 PHE A 50 0.550 5.088 0.339 1.00 0.00 C ATOM 731 CE1 PHE A 50 0.763 5.830 -2.310 1.00 0.00 C ATOM 732 CE2 PHE A 50 1.018 4.184 -0.595 1.00 0.00 C ATOM 733 CZ PHE A 50 1.124 4.555 -1.922 1.00 0.00 C ATOM 0 H PHE A 50 -2.263 8.487 -0.610 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.180 6.394 1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 50 0.016 8.352 0.711 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.114 7.117 1.950 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.015 7.726 -1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.468 4.792 1.374 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.845 6.124 -3.346 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.301 3.188 -0.288 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.488 3.849 -2.654 1.00 0.00 H new ATOM 743 N ASN A 51 -2.183 8.122 3.389 1.00 0.00 N ATOM 744 CA ASN A 51 -2.562 9.062 4.438 1.00 0.00 C ATOM 745 C ASN A 51 -1.490 10.131 4.624 1.00 0.00 C ATOM 746 O ASN A 51 -1.797 11.313 4.778 1.00 0.00 O ATOM 747 CB ASN A 51 -2.794 8.320 5.756 1.00 0.00 C ATOM 748 CG ASN A 51 -3.827 9.005 6.630 1.00 0.00 C ATOM 749 OD1 ASN A 51 -3.493 9.849 7.461 1.00 0.00 O ATOM 750 ND2 ASN A 51 -5.091 8.642 6.446 1.00 0.00 N ATOM 0 H ASN A 51 -1.847 7.222 3.731 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.488 9.551 4.136 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -3.119 7.301 5.544 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -1.852 8.248 6.300 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -5.830 9.067 7.005 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -5.323 7.938 5.745 1.00 0.00 H new ATOM 757 N PHE A 52 -0.231 9.707 4.609 1.00 0.00 N ATOM 758 CA PHE A 52 0.888 10.628 4.776 1.00 0.00 C ATOM 759 C PHE A 52 1.517 10.970 3.429 1.00 0.00 C ATOM 760 O PHE A 52 1.270 10.299 2.427 1.00 0.00 O ATOM 761 CB PHE A 52 1.941 10.020 5.705 1.00 0.00 C ATOM 762 CG PHE A 52 2.644 11.036 6.560 1.00 0.00 C ATOM 763 CD1 PHE A 52 2.137 11.386 7.801 1.00 0.00 C ATOM 764 CD2 PHE A 52 3.812 11.639 6.122 1.00 0.00 C ATOM 765 CE1 PHE A 52 2.782 12.321 8.589 1.00 0.00 C ATOM 766 CE2 PHE A 52 4.461 12.575 6.906 1.00 0.00 C ATOM 767 CZ PHE A 52 3.946 12.915 8.141 1.00 0.00 C ATOM 0 H PHE A 52 0.040 8.732 4.483 1.00 0.00 H new ATOM 0 HA PHE A 52 0.507 11.547 5.222 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.463 9.283 6.350 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.680 9.488 5.105 1.00 0.00 H new ATOM 0 HD1 PHE A 52 1.228 10.923 8.157 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.220 11.375 5.158 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.376 12.587 9.554 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.370 13.040 6.553 1.00 0.00 H new ATOM 0 HZ PHE A 52 4.452 13.644 8.756 1.00 0.00 H new ATOM 777 N LYS A 53 2.334 12.018 3.414 1.00 0.00 N ATOM 778 CA LYS A 53 3.001 12.451 2.191 1.00 0.00 C ATOM 779 C LYS A 53 4.264 11.633 1.943 1.00 0.00 C ATOM 780 O LYS A 53 4.367 10.917 0.946 1.00 0.00 O ATOM 781 CB LYS A 53 3.351 13.938 2.276 1.00 0.00 C ATOM 782 CG LYS A 53 2.137 14.850 2.274 1.00 0.00 C ATOM 783 CD LYS A 53 1.662 15.151 3.686 1.00 0.00 C ATOM 784 CE LYS A 53 2.325 16.402 4.242 1.00 0.00 C ATOM 785 NZ LYS A 53 3.662 16.107 4.828 1.00 0.00 N ATOM 0 H LYS A 53 2.550 12.583 4.235 1.00 0.00 H new ATOM 0 HA LYS A 53 2.317 12.293 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 53 3.927 14.116 3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.993 14.200 1.435 1.00 0.00 H new ATOM 0 HG2 LYS A 53 2.382 15.782 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.330 14.382 1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 53 0.580 15.280 3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.882 14.303 4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.432 17.140 3.447 1.00 0.00 H new ATOM 0 HE3 LYS A 53 1.684 16.845 5.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 3.939 16.879 5.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 3.618 15.215 5.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.364 16.020 4.065 1.00 0.00 H new ATOM 799 N LYS A 54 5.224 11.743 2.855 1.00 0.00 N ATOM 800 CA LYS A 54 6.480 11.013 2.737 1.00 0.00 C ATOM 801 C LYS A 54 6.231 9.566 2.321 1.00 0.00 C ATOM 802 O LYS A 54 7.010 8.984 1.566 1.00 0.00 O ATOM 803 CB LYS A 54 7.242 11.049 4.064 1.00 0.00 C ATOM 804 CG LYS A 54 6.866 9.923 5.012 1.00 0.00 C ATOM 805 CD LYS A 54 7.265 10.243 6.443 1.00 0.00 C ATOM 806 CE LYS A 54 6.454 9.432 7.442 1.00 0.00 C ATOM 807 NZ LYS A 54 7.074 8.106 7.714 1.00 0.00 N ATOM 0 H LYS A 54 5.156 12.332 3.685 1.00 0.00 H new ATOM 0 HA LYS A 54 7.081 11.496 1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.312 10.999 3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.055 12.004 4.555 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.791 9.749 4.963 1.00 0.00 H new ATOM 0 HG3 LYS A 54 7.353 9.001 4.695 1.00 0.00 H new ATOM 0 HD2 LYS A 54 8.326 10.036 6.581 1.00 0.00 H new ATOM 0 HD3 LYS A 54 7.120 11.306 6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.365 9.989 8.375 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.444 9.289 7.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.409 7.351 7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 7.946 8.009 7.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 7.301 8.030 8.726 1.00 0.00 H new ATOM 821 N HIS A 55 5.140 8.992 2.817 1.00 0.00 N ATOM 822 CA HIS A 55 4.788 7.614 2.495 1.00 0.00 C ATOM 823 C HIS A 55 4.630 7.431 0.989 1.00 0.00 C ATOM 824 O HIS A 55 5.159 6.482 0.409 1.00 0.00 O ATOM 825 CB HIS A 55 3.494 7.216 3.207 1.00 0.00 C ATOM 826 CG HIS A 55 3.699 6.788 4.627 1.00 0.00 C ATOM 827 ND1 HIS A 55 2.669 6.685 5.538 1.00 0.00 N ATOM 828 CD2 HIS A 55 4.824 6.435 5.292 1.00 0.00 C ATOM 829 CE1 HIS A 55 3.152 6.288 6.702 1.00 0.00 C ATOM 830 NE2 HIS A 55 4.457 6.129 6.580 1.00 0.00 N ATOM 0 H HIS A 55 4.485 9.460 3.443 1.00 0.00 H new ATOM 0 HA HIS A 55 5.597 6.969 2.839 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.804 8.059 3.186 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.021 6.403 2.656 1.00 0.00 H new ATOM 0 HD2 HIS A 55 5.824 6.400 4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 55 2.577 6.122 7.601 1.00 0.00 H new ATOM 0 HE2 HIS A 55 5.090 5.828 7.321 1.00 0.00 H new ATOM 838 N LEU A 56 3.899 8.345 0.360 1.00 0.00 N ATOM 839 CA LEU A 56 3.671 8.285 -1.079 1.00 0.00 C ATOM 840 C LEU A 56 4.987 8.383 -1.844 1.00 0.00 C ATOM 841 O LEU A 56 5.223 7.637 -2.795 1.00 0.00 O ATOM 842 CB LEU A 56 2.731 9.411 -1.514 1.00 0.00 C ATOM 843 CG LEU A 56 1.853 9.119 -2.732 1.00 0.00 C ATOM 844 CD1 LEU A 56 0.532 9.866 -2.628 1.00 0.00 C ATOM 845 CD2 LEU A 56 2.580 9.493 -4.015 1.00 0.00 C ATOM 0 H LEU A 56 3.454 9.137 0.824 1.00 0.00 H new ATOM 0 HA LEU A 56 3.209 7.325 -1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.082 9.660 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.331 10.296 -1.727 1.00 0.00 H new ATOM 0 HG LEU A 56 1.642 8.050 -2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.080 9.647 -3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 56 0.005 9.550 -1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.723 10.938 -2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.941 9.279 -4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.822 10.556 -4.000 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.499 8.913 -4.095 1.00 0.00 H new ATOM 857 N LYS A 57 5.844 9.306 -1.420 1.00 0.00 N ATOM 858 CA LYS A 57 7.139 9.500 -2.062 1.00 0.00 C ATOM 859 C LYS A 57 7.827 8.162 -2.315 1.00 0.00 C ATOM 860 O LYS A 57 8.233 7.866 -3.438 1.00 0.00 O ATOM 861 CB LYS A 57 8.033 10.389 -1.194 1.00 0.00 C ATOM 862 CG LYS A 57 9.030 11.212 -1.991 1.00 0.00 C ATOM 863 CD LYS A 57 10.328 10.455 -2.213 1.00 0.00 C ATOM 864 CE LYS A 57 11.326 11.280 -3.011 1.00 0.00 C ATOM 865 NZ LYS A 57 12.727 10.831 -2.782 1.00 0.00 N ATOM 0 H LYS A 57 5.665 9.931 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 57 6.971 9.989 -3.021 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.405 11.061 -0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.575 9.763 -0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.595 11.480 -2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.237 12.144 -1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 57 10.763 10.187 -1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.121 9.523 -2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 57 11.090 11.207 -4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.232 12.330 -2.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 13.385 11.557 -3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 12.882 10.681 -1.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.894 9.940 -3.292 1.00 0.00 H new ATOM 879 N GLU A 58 7.952 7.358 -1.264 1.00 0.00 N ATOM 880 CA GLU A 58 8.590 6.051 -1.375 1.00 0.00 C ATOM 881 C GLU A 58 7.882 5.186 -2.413 1.00 0.00 C ATOM 882 O GLU A 58 8.525 4.518 -3.223 1.00 0.00 O ATOM 883 CB GLU A 58 8.590 5.343 -0.019 1.00 0.00 C ATOM 884 CG GLU A 58 8.873 6.269 1.152 1.00 0.00 C ATOM 885 CD GLU A 58 9.429 5.534 2.356 1.00 0.00 C ATOM 886 OE1 GLU A 58 10.622 5.165 2.326 1.00 0.00 O ATOM 887 OE2 GLU A 58 8.673 5.327 3.328 1.00 0.00 O ATOM 0 H GLU A 58 7.621 7.588 -0.327 1.00 0.00 H new ATOM 0 HA GLU A 58 9.620 6.204 -1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.622 4.866 0.132 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.338 4.550 -0.033 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.582 7.036 0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 58 7.953 6.781 1.436 1.00 0.00 H new ATOM 894 N HIS A 59 6.553 5.203 -2.382 1.00 0.00 N ATOM 895 CA HIS A 59 5.757 4.421 -3.321 1.00 0.00 C ATOM 896 C HIS A 59 6.025 4.858 -4.758 1.00 0.00 C ATOM 897 O HIS A 59 6.003 4.042 -5.679 1.00 0.00 O ATOM 898 CB HIS A 59 4.268 4.563 -3.001 1.00 0.00 C ATOM 899 CG HIS A 59 3.382 4.426 -4.201 1.00 0.00 C ATOM 900 ND1 HIS A 59 2.767 3.242 -4.551 1.00 0.00 N ATOM 901 CD2 HIS A 59 3.008 5.333 -5.133 1.00 0.00 C ATOM 902 CE1 HIS A 59 2.054 3.426 -5.647 1.00 0.00 C ATOM 903 NE2 HIS A 59 2.183 4.687 -6.021 1.00 0.00 N ATOM 0 H HIS A 59 6.005 5.749 -1.717 1.00 0.00 H new ATOM 0 HA HIS A 59 6.045 3.375 -3.220 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.989 3.808 -2.266 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.095 5.536 -2.541 1.00 0.00 H new ATOM 0 HD1 HIS A 59 2.850 2.362 -4.043 1.00 0.00 H new ATOM 0 HD2 HIS A 59 3.303 6.371 -5.171 1.00 0.00 H new ATOM 0 HE1 HIS A 59 1.466 2.674 -6.152 1.00 0.00 H new ATOM 911 N MET A 60 6.276 6.150 -4.941 1.00 0.00 N ATOM 912 CA MET A 60 6.549 6.695 -6.266 1.00 0.00 C ATOM 913 C MET A 60 7.863 6.151 -6.817 1.00 0.00 C ATOM 914 O MET A 60 8.063 6.094 -8.030 1.00 0.00 O ATOM 915 CB MET A 60 6.598 8.223 -6.212 1.00 0.00 C ATOM 916 CG MET A 60 5.225 8.876 -6.243 1.00 0.00 C ATOM 917 SD MET A 60 4.650 9.205 -7.920 1.00 0.00 S ATOM 918 CE MET A 60 5.880 10.384 -8.475 1.00 0.00 C ATOM 0 H MET A 60 6.296 6.839 -4.189 1.00 0.00 H new ATOM 0 HA MET A 60 5.742 6.388 -6.931 1.00 0.00 H new ATOM 0 HB2 MET A 60 7.117 8.530 -5.304 1.00 0.00 H new ATOM 0 HB3 MET A 60 7.185 8.590 -7.054 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.508 8.229 -5.738 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.259 9.812 -5.685 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.428 11.073 -9.189 1.00 0.00 H new ATOM 0 HE2 MET A 60 6.259 10.944 -7.620 1.00 0.00 H new ATOM 0 HE3 MET A 60 6.703 9.853 -8.954 1.00 0.00 H new ATOM 928 N LYS A 61 8.757 5.753 -5.918 1.00 0.00 N ATOM 929 CA LYS A 61 10.053 5.213 -6.314 1.00 0.00 C ATOM 930 C LYS A 61 9.885 3.911 -7.090 1.00 0.00 C ATOM 931 O LYS A 61 10.713 3.570 -7.936 1.00 0.00 O ATOM 932 CB LYS A 61 10.927 4.975 -5.080 1.00 0.00 C ATOM 933 CG LYS A 61 11.232 6.241 -4.298 1.00 0.00 C ATOM 934 CD LYS A 61 12.325 6.009 -3.267 1.00 0.00 C ATOM 935 CE LYS A 61 12.941 7.320 -2.804 1.00 0.00 C ATOM 936 NZ LYS A 61 12.229 7.880 -1.621 1.00 0.00 N ATOM 0 H LYS A 61 8.608 5.794 -4.910 1.00 0.00 H new ATOM 0 HA LYS A 61 10.540 5.941 -6.962 1.00 0.00 H new ATOM 0 HB2 LYS A 61 10.427 4.263 -4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 61 11.865 4.516 -5.392 1.00 0.00 H new ATOM 0 HG2 LYS A 61 11.540 7.029 -4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 61 10.327 6.589 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 61 11.911 5.477 -2.410 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.100 5.372 -3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 61 13.990 7.160 -2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 61 12.914 8.042 -3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 12.646 8.798 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 11.223 8.009 -1.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 12.320 7.225 -0.819 1.00 0.00 H new ATOM 950 N LEU A 62 8.809 3.189 -6.799 1.00 0.00 N ATOM 951 CA LEU A 62 8.532 1.924 -7.472 1.00 0.00 C ATOM 952 C LEU A 62 8.093 2.159 -8.914 1.00 0.00 C ATOM 953 O LEU A 62 8.377 1.352 -9.800 1.00 0.00 O ATOM 954 CB LEU A 62 7.451 1.148 -6.717 1.00 0.00 C ATOM 955 CG LEU A 62 6.005 1.516 -7.052 1.00 0.00 C ATOM 956 CD1 LEU A 62 5.514 0.717 -8.249 1.00 0.00 C ATOM 957 CD2 LEU A 62 5.104 1.283 -5.848 1.00 0.00 C ATOM 0 H LEU A 62 8.114 3.457 -6.102 1.00 0.00 H new ATOM 0 HA LEU A 62 9.451 1.337 -7.483 1.00 0.00 H new ATOM 0 HB2 LEU A 62 7.590 0.085 -6.914 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.605 1.296 -5.648 1.00 0.00 H new ATOM 0 HG LEU A 62 5.970 2.575 -7.309 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.483 0.992 -8.472 1.00 0.00 H new ATOM 0 HD12 LEU A 62 6.143 0.933 -9.113 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.564 -0.348 -8.021 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.079 1.550 -6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 62 5.145 0.232 -5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.443 1.900 -5.015 1.00 0.00 H new ATOM 969 N HIS A 63 7.401 3.270 -9.143 1.00 0.00 N ATOM 970 CA HIS A 63 6.925 3.613 -10.478 1.00 0.00 C ATOM 971 C HIS A 63 8.093 3.768 -11.448 1.00 0.00 C ATOM 972 O HIS A 63 7.970 3.470 -12.636 1.00 0.00 O ATOM 973 CB HIS A 63 6.108 4.905 -10.435 1.00 0.00 C ATOM 974 CG HIS A 63 4.690 4.702 -10.000 1.00 0.00 C ATOM 975 ND1 HIS A 63 3.944 3.596 -10.353 1.00 0.00 N ATOM 976 CD2 HIS A 63 3.880 5.470 -9.234 1.00 0.00 C ATOM 977 CE1 HIS A 63 2.738 3.694 -9.825 1.00 0.00 C ATOM 978 NE2 HIS A 63 2.673 4.822 -9.140 1.00 0.00 N ATOM 0 H HIS A 63 7.157 3.948 -8.421 1.00 0.00 H new ATOM 0 HA HIS A 63 6.289 2.801 -10.830 1.00 0.00 H new ATOM 0 HB2 HIS A 63 6.591 5.608 -9.756 1.00 0.00 H new ATOM 0 HB3 HIS A 63 6.114 5.362 -11.424 1.00 0.00 H new ATOM 0 HD1 HIS A 63 4.273 2.823 -10.932 1.00 0.00 H new ATOM 0 HD2 HIS A 63 4.136 6.416 -8.781 1.00 0.00 H new ATOM 0 HE1 HIS A 63 1.940 2.974 -9.934 1.00 0.00 H new