USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 467 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 117 ASN : amide:sc= -0.413 K(o=-0.16,f=-1.6!) USER MOD Set 1.2: A 121 SER OG : rot 137:sc= 0.253 USER MOD Set 2.1: A 67 CYS SG : rot 136:sc= 0.433 USER MOD Set 2.2: A 76 CYS SG : rot 60:sc= 0.925 USER MOD Set 2.3: A 112 CYS SG : rot -144:sc= 0.19 USER MOD Set 2.4: A 115 HIS : no HD1:sc= -0.113 K(o=1.4,f=-0.27) USER MOD Set 3.1: A 65 GLN : amide:sc= -0.356 X(o=-0.95,f=-0.68) USER MOD Set 3.2: A 108 HIS : no HD1:sc= -0.597 K(o=-0.95,f=-2.3) USER MOD Single : A 68 CYS SG : rot -161:sc= 0.0459 USER MOD Single : A 82 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot -150:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -153:sc= -0.08 (180deg=-0.435) USER MOD Single : A 90 GLN : amide:sc= -0.0717 K(o=-0.072,f=-2.8) USER MOD Single : A 91 LYS NZ :NH3+ 175:sc= -0.291 (180deg=-0.362) USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 LYS NZ :NH3+ -153:sc= -0.127 (180deg=-1.03) USER MOD Single : A 104 LYS NZ :NH3+ 154:sc= -0.151 (180deg=-0.635) USER MOD Single : A 105 SER OG : rot 180:sc=-0.000417 USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 116 LYS NZ :NH3+ 159:sc= -0.187 (180deg=-0.658) USER MOD Single : A 120 GLN : amide:sc= -0.602 X(o=-0.6,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.358 -4.724 7.813 1.00 0.00 N ATOM 46 CA GLN A 65 -11.368 -5.154 6.421 1.00 0.00 C ATOM 47 C GLN A 65 -10.053 -5.804 6.025 1.00 0.00 C ATOM 48 O GLN A 65 -9.110 -5.866 6.814 1.00 0.00 O ATOM 49 CB GLN A 65 -11.644 -3.961 5.506 1.00 0.00 C ATOM 50 CG GLN A 65 -13.084 -3.484 5.544 1.00 0.00 C ATOM 51 CD GLN A 65 -14.059 -4.558 5.107 1.00 0.00 C ATOM 52 OE1 GLN A 65 -14.601 -5.293 5.933 1.00 0.00 O ATOM 53 NE2 GLN A 65 -14.279 -4.661 3.802 1.00 0.00 N ATOM 0 HA GLN A 65 -12.160 -5.895 6.311 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.990 -3.137 5.791 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.387 -4.233 4.482 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.331 -3.163 6.556 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -13.193 -2.613 4.897 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -13.808 -4.030 3.154 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -14.920 -5.371 3.447 1.00 0.00 H new ATOM 62 N LEU A 66 -9.997 -6.284 4.788 1.00 0.00 N ATOM 63 CA LEU A 66 -8.799 -6.925 4.280 1.00 0.00 C ATOM 64 C LEU A 66 -8.133 -6.083 3.201 1.00 0.00 C ATOM 65 O LEU A 66 -8.799 -5.496 2.348 1.00 0.00 O ATOM 66 CB LEU A 66 -9.118 -8.316 3.753 1.00 0.00 C ATOM 67 CG LEU A 66 -8.629 -9.434 4.662 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.734 -9.914 5.583 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.071 -10.572 3.847 1.00 0.00 C ATOM 0 H LEU A 66 -10.768 -6.240 4.122 1.00 0.00 H new ATOM 0 HA LEU A 66 -8.097 -7.020 5.108 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -10.196 -8.409 3.623 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.667 -8.435 2.768 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.829 -9.037 5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.355 -10.713 6.220 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.076 -9.086 6.204 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.567 -10.289 4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.726 -11.362 4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.848 -10.964 3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.235 -10.214 3.246 1.00 0.00 H new ATOM 81 N CYS A 67 -6.808 -6.032 3.259 1.00 0.00 N ATOM 82 CA CYS A 67 -6.011 -5.267 2.306 1.00 0.00 C ATOM 83 C CYS A 67 -6.477 -5.503 0.869 1.00 0.00 C ATOM 84 O CYS A 67 -6.824 -6.626 0.498 1.00 0.00 O ATOM 85 CB CYS A 67 -4.538 -5.653 2.455 1.00 0.00 C ATOM 86 SG CYS A 67 -3.403 -4.664 1.460 1.00 0.00 S ATOM 0 H CYS A 67 -6.256 -6.518 3.966 1.00 0.00 H new ATOM 0 HA CYS A 67 -6.138 -4.206 2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.256 -5.562 3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.421 -6.702 2.183 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.368 -4.340 2.176 1.00 0.00 H new ATOM 91 N CYS A 68 -6.481 -4.438 0.064 1.00 0.00 N ATOM 92 CA CYS A 68 -6.909 -4.532 -1.332 1.00 0.00 C ATOM 93 C CYS A 68 -5.721 -4.468 -2.290 1.00 0.00 C ATOM 94 O CYS A 68 -5.876 -4.104 -3.455 1.00 0.00 O ATOM 95 CB CYS A 68 -7.902 -3.417 -1.674 1.00 0.00 C ATOM 96 SG CYS A 68 -7.288 -1.751 -1.345 1.00 0.00 S ATOM 0 H CYS A 68 -6.193 -3.503 0.355 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.398 -5.499 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.167 -3.493 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.817 -3.574 -1.104 1.00 0.00 H new ATOM 0 HG CYS A 68 -8.290 -0.926 -1.270 1.00 0.00 H new ATOM 102 N LEU A 69 -4.540 -4.810 -1.795 1.00 0.00 N ATOM 103 CA LEU A 69 -3.340 -4.813 -2.621 1.00 0.00 C ATOM 104 C LEU A 69 -2.902 -6.244 -2.894 1.00 0.00 C ATOM 105 O LEU A 69 -3.070 -7.125 -2.050 1.00 0.00 O ATOM 106 CB LEU A 69 -2.207 -4.037 -1.948 1.00 0.00 C ATOM 107 CG LEU A 69 -2.504 -2.561 -1.687 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.254 -1.844 -1.200 1.00 0.00 C ATOM 109 CD2 LEU A 69 -3.048 -1.896 -2.942 1.00 0.00 C ATOM 0 H LEU A 69 -4.387 -5.089 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.574 -4.321 -3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.970 -4.518 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.316 -4.108 -2.572 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.263 -2.495 -0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.484 -0.794 -1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.908 -2.304 -0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.473 -1.919 -1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.254 -0.845 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.312 -1.972 -3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.969 -2.393 -3.247 1.00 0.00 H new ATOM 121 N ARG A 70 -2.343 -6.472 -4.074 1.00 0.00 N ATOM 122 CA ARG A 70 -1.898 -7.804 -4.455 1.00 0.00 C ATOM 123 C ARG A 70 -0.384 -7.858 -4.611 1.00 0.00 C ATOM 124 O ARG A 70 0.214 -7.008 -5.269 1.00 0.00 O ATOM 125 CB ARG A 70 -2.561 -8.222 -5.766 1.00 0.00 C ATOM 126 CG ARG A 70 -4.042 -7.886 -5.831 1.00 0.00 C ATOM 127 CD ARG A 70 -4.620 -8.167 -7.209 1.00 0.00 C ATOM 128 NE ARG A 70 -4.309 -9.517 -7.674 1.00 0.00 N ATOM 129 CZ ARG A 70 -4.774 -10.030 -8.807 1.00 0.00 C ATOM 130 NH1 ARG A 70 -5.587 -9.317 -9.576 1.00 0.00 N ATOM 131 NH2 ARG A 70 -4.430 -11.258 -9.172 1.00 0.00 N ATOM 0 H ARG A 70 -2.187 -5.754 -4.782 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.187 -8.493 -3.661 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.049 -7.733 -6.595 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.434 -9.296 -5.902 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.581 -8.469 -5.084 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.188 -6.835 -5.582 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.702 -8.034 -7.181 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.228 -7.440 -7.921 1.00 0.00 H new ATOM 0 HE ARG A 70 -3.701 -10.097 -7.096 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.856 -8.373 -9.297 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.943 -9.713 -10.446 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.807 -11.810 -8.582 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.788 -11.650 -10.043 1.00 0.00 H new ATOM 145 N GLU A 71 0.228 -8.864 -4.000 1.00 0.00 N ATOM 146 CA GLU A 71 1.668 -9.048 -4.091 1.00 0.00 C ATOM 147 C GLU A 71 1.973 -10.351 -4.816 1.00 0.00 C ATOM 148 O GLU A 71 1.836 -11.437 -4.250 1.00 0.00 O ATOM 149 CB GLU A 71 2.303 -9.053 -2.700 1.00 0.00 C ATOM 150 CG GLU A 71 3.820 -9.142 -2.731 1.00 0.00 C ATOM 151 CD GLU A 71 4.352 -10.262 -1.863 1.00 0.00 C ATOM 152 OE1 GLU A 71 4.280 -11.432 -2.294 1.00 0.00 O ATOM 153 OE2 GLU A 71 4.841 -9.970 -0.751 1.00 0.00 O ATOM 0 H GLU A 71 -0.252 -9.565 -3.436 1.00 0.00 H new ATOM 0 HA GLU A 71 2.093 -8.217 -4.654 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.010 -8.146 -2.171 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.908 -9.895 -2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.151 -9.294 -3.758 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.243 -8.195 -2.397 1.00 0.00 H new ATOM 160 N ASP A 72 2.376 -10.235 -6.077 1.00 0.00 N ATOM 161 CA ASP A 72 2.675 -11.401 -6.900 1.00 0.00 C ATOM 162 C ASP A 72 1.416 -12.232 -7.147 1.00 0.00 C ATOM 163 O ASP A 72 1.499 -13.394 -7.544 1.00 0.00 O ATOM 164 CB ASP A 72 3.760 -12.266 -6.254 1.00 0.00 C ATOM 165 CG ASP A 72 5.156 -11.759 -6.556 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.448 -11.496 -7.742 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.960 -11.630 -5.609 1.00 0.00 O ATOM 0 H ASP A 72 2.503 -9.342 -6.553 1.00 0.00 H new ATOM 0 HA ASP A 72 3.047 -11.041 -7.859 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.609 -12.288 -5.175 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.664 -13.292 -6.610 1.00 0.00 H new ATOM 172 N GLY A 73 0.248 -11.630 -6.915 1.00 0.00 N ATOM 173 CA GLY A 73 -1.004 -12.333 -7.131 1.00 0.00 C ATOM 174 C GLY A 73 -1.768 -12.609 -5.847 1.00 0.00 C ATOM 175 O GLY A 73 -2.981 -12.813 -5.876 1.00 0.00 O ATOM 0 H GLY A 73 0.149 -10.671 -6.582 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.632 -11.745 -7.800 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.800 -13.278 -7.634 1.00 0.00 H new ATOM 179 N GLU A 74 -1.064 -12.611 -4.719 1.00 0.00 N ATOM 180 CA GLU A 74 -1.694 -12.878 -3.428 1.00 0.00 C ATOM 181 C GLU A 74 -2.398 -11.641 -2.881 1.00 0.00 C ATOM 182 O GLU A 74 -1.839 -10.543 -2.892 1.00 0.00 O ATOM 183 CB GLU A 74 -0.656 -13.380 -2.425 1.00 0.00 C ATOM 184 CG GLU A 74 -0.505 -14.890 -2.424 1.00 0.00 C ATOM 185 CD GLU A 74 -1.824 -15.597 -2.187 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.575 -15.164 -1.289 1.00 0.00 O ATOM 187 OE2 GLU A 74 -2.111 -16.579 -2.905 1.00 0.00 O ATOM 0 H GLU A 74 -0.061 -12.432 -4.671 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.447 -13.651 -3.581 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.308 -12.925 -2.652 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.937 -13.049 -1.425 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -0.088 -15.212 -3.378 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.206 -15.182 -1.651 1.00 0.00 H new ATOM 194 N ARG A 75 -3.624 -11.825 -2.386 1.00 0.00 N ATOM 195 CA ARG A 75 -4.398 -10.712 -1.847 1.00 0.00 C ATOM 196 C ARG A 75 -3.962 -10.382 -0.418 1.00 0.00 C ATOM 197 O ARG A 75 -4.793 -10.292 0.479 1.00 0.00 O ATOM 198 CB ARG A 75 -5.886 -11.085 -1.854 1.00 0.00 C ATOM 199 CG ARG A 75 -6.744 -10.197 -2.733 1.00 0.00 C ATOM 200 CD ARG A 75 -6.461 -10.452 -4.200 1.00 0.00 C ATOM 201 NE ARG A 75 -6.403 -11.882 -4.504 1.00 0.00 N ATOM 202 CZ ARG A 75 -7.427 -12.603 -4.962 1.00 0.00 C ATOM 203 NH1 ARG A 75 -8.620 -12.051 -5.152 1.00 0.00 N ATOM 204 NH2 ARG A 75 -7.255 -13.891 -5.226 1.00 0.00 N ATOM 0 H ARG A 75 -4.097 -12.728 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.226 -9.834 -2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.989 -12.117 -2.189 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.265 -11.042 -0.833 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.798 -10.381 -2.524 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.551 -9.150 -2.498 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.236 -9.983 -4.806 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.516 -9.984 -4.474 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.515 -12.362 -4.355 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.763 -11.062 -4.947 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.393 -12.616 -5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -6.344 -14.325 -5.078 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.034 -14.448 -5.577 1.00 0.00 H new ATOM 218 N CYS A 76 -2.669 -10.103 -0.250 1.00 0.00 N ATOM 219 CA CYS A 76 -2.084 -9.760 1.050 1.00 0.00 C ATOM 220 C CYS A 76 -2.467 -10.742 2.170 1.00 0.00 C ATOM 221 O CYS A 76 -1.630 -11.510 2.645 1.00 0.00 O ATOM 222 CB CYS A 76 -2.484 -8.341 1.444 1.00 0.00 C ATOM 223 SG CYS A 76 -1.350 -7.563 2.615 1.00 0.00 S ATOM 0 H CYS A 76 -1.994 -10.108 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.003 -9.828 0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.541 -7.727 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.483 -8.363 1.880 1.00 0.00 H new ATOM 0 HG CYS A 76 -0.162 -7.499 2.091 1.00 0.00 H new ATOM 228 N GLY A 77 -3.721 -10.697 2.603 1.00 0.00 N ATOM 229 CA GLY A 77 -4.175 -11.565 3.672 1.00 0.00 C ATOM 230 C GLY A 77 -4.298 -10.801 4.969 1.00 0.00 C ATOM 231 O GLY A 77 -5.207 -11.039 5.766 1.00 0.00 O ATOM 0 H GLY A 77 -4.435 -10.071 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -5.139 -12.000 3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -3.476 -12.392 3.797 1.00 0.00 H new ATOM 235 N ARG A 78 -3.369 -9.875 5.173 1.00 0.00 N ATOM 236 CA ARG A 78 -3.362 -9.041 6.360 1.00 0.00 C ATOM 237 C ARG A 78 -4.507 -8.041 6.287 1.00 0.00 C ATOM 238 O ARG A 78 -4.795 -7.492 5.224 1.00 0.00 O ATOM 239 CB ARG A 78 -2.027 -8.310 6.478 1.00 0.00 C ATOM 240 CG ARG A 78 -1.935 -7.389 7.681 1.00 0.00 C ATOM 241 CD ARG A 78 -0.573 -6.727 7.759 1.00 0.00 C ATOM 242 NE ARG A 78 -0.434 -5.898 8.954 1.00 0.00 N ATOM 243 CZ ARG A 78 0.714 -5.706 9.602 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.838 -6.276 9.179 1.00 0.00 N ATOM 245 NH2 ARG A 78 0.740 -4.939 10.683 1.00 0.00 N ATOM 0 H ARG A 78 -2.606 -9.685 4.523 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.493 -9.668 7.242 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.225 -9.046 6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.862 -7.726 5.572 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.711 -6.626 7.619 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -2.119 -7.957 8.593 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.203 -7.493 7.757 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.417 -6.113 6.872 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.269 -5.437 9.315 1.00 0.00 H new ATOM 0 HH11 ARG A 78 1.828 -6.869 8.349 1.00 0.00 H new ATOM 0 HH12 ARG A 78 2.710 -6.121 9.685 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -0.117 -4.498 11.016 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.617 -4.790 11.182 1.00 0.00 H new ATOM 259 N ALA A 79 -5.161 -7.805 7.413 1.00 0.00 N ATOM 260 CA ALA A 79 -6.285 -6.883 7.446 1.00 0.00 C ATOM 261 C ALA A 79 -5.843 -5.447 7.160 1.00 0.00 C ATOM 262 O ALA A 79 -4.665 -5.111 7.284 1.00 0.00 O ATOM 263 CB ALA A 79 -6.991 -6.972 8.787 1.00 0.00 C ATOM 0 H ALA A 79 -4.935 -8.235 8.310 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.982 -7.171 6.659 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.831 -6.278 8.803 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -7.356 -7.988 8.939 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -6.293 -6.714 9.584 1.00 0.00 H new ATOM 269 N ALA A 80 -6.802 -4.606 6.773 1.00 0.00 N ATOM 270 CA ALA A 80 -6.521 -3.205 6.466 1.00 0.00 C ATOM 271 C ALA A 80 -6.279 -2.401 7.740 1.00 0.00 C ATOM 272 O ALA A 80 -6.692 -2.807 8.825 1.00 0.00 O ATOM 273 CB ALA A 80 -7.667 -2.603 5.666 1.00 0.00 C ATOM 0 H ALA A 80 -7.781 -4.872 6.665 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.612 -3.163 5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.446 -1.559 5.443 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.789 -3.155 4.734 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.587 -2.663 6.247 1.00 0.00 H new ATOM 279 N GLY A 81 -5.620 -1.252 7.600 1.00 0.00 N ATOM 280 CA GLY A 81 -5.326 -0.425 8.758 1.00 0.00 C ATOM 281 C GLY A 81 -5.856 0.994 8.644 1.00 0.00 C ATOM 282 O GLY A 81 -7.059 1.207 8.491 1.00 0.00 O ATOM 0 H GLY A 81 -5.286 -0.881 6.710 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.752 -0.893 9.645 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -4.246 -0.390 8.904 1.00 0.00 H new ATOM 286 N ASN A 82 -4.949 1.967 8.721 1.00 0.00 N ATOM 287 CA ASN A 82 -5.324 3.378 8.656 1.00 0.00 C ATOM 288 C ASN A 82 -4.913 4.026 7.336 1.00 0.00 C ATOM 289 O ASN A 82 -5.671 4.805 6.757 1.00 0.00 O ATOM 290 CB ASN A 82 -4.686 4.147 9.815 1.00 0.00 C ATOM 291 CG ASN A 82 -5.369 3.876 11.140 1.00 0.00 C ATOM 292 OD1 ASN A 82 -4.937 3.024 11.914 1.00 0.00 O ATOM 293 ND2 ASN A 82 -6.447 4.605 11.405 1.00 0.00 N ATOM 0 H ASN A 82 -3.948 1.803 8.829 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.411 3.422 8.728 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -3.633 3.875 9.891 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -4.725 5.215 9.602 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -6.952 4.469 12.281 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -6.770 5.301 10.733 1.00 0.00 H new ATOM 300 N ALA A 83 -3.709 3.717 6.872 1.00 0.00 N ATOM 301 CA ALA A 83 -3.201 4.288 5.629 1.00 0.00 C ATOM 302 C ALA A 83 -4.168 4.067 4.472 1.00 0.00 C ATOM 303 O ALA A 83 -4.810 3.021 4.371 1.00 0.00 O ATOM 304 CB ALA A 83 -1.837 3.706 5.296 1.00 0.00 C ATOM 0 H ALA A 83 -3.066 3.075 7.336 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.101 5.363 5.777 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.472 4.142 4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.138 3.932 6.101 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -1.921 2.625 5.181 1.00 0.00 H new ATOM 310 N SER A 84 -4.264 5.063 3.599 1.00 0.00 N ATOM 311 CA SER A 84 -5.143 4.988 2.441 1.00 0.00 C ATOM 312 C SER A 84 -4.337 5.044 1.147 1.00 0.00 C ATOM 313 O SER A 84 -3.373 5.802 1.039 1.00 0.00 O ATOM 314 CB SER A 84 -6.158 6.132 2.472 1.00 0.00 C ATOM 315 OG SER A 84 -5.513 7.381 2.655 1.00 0.00 O ATOM 0 H SER A 84 -3.741 5.935 3.673 1.00 0.00 H new ATOM 0 HA SER A 84 -5.676 4.038 2.478 1.00 0.00 H new ATOM 0 HB2 SER A 84 -6.725 6.145 1.541 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.873 5.967 3.278 1.00 0.00 H new ATOM 0 HG SER A 84 -6.183 8.096 2.670 1.00 0.00 H new ATOM 321 N PHE A 85 -4.730 4.231 0.174 1.00 0.00 N ATOM 322 CA PHE A 85 -4.051 4.200 -1.115 1.00 0.00 C ATOM 323 C PHE A 85 -4.230 5.532 -1.833 1.00 0.00 C ATOM 324 O PHE A 85 -5.356 5.985 -2.042 1.00 0.00 O ATOM 325 CB PHE A 85 -4.601 3.058 -1.967 1.00 0.00 C ATOM 326 CG PHE A 85 -3.924 2.899 -3.299 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.703 2.251 -3.401 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.523 3.377 -4.453 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.091 2.085 -4.629 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.919 3.208 -5.684 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.703 2.563 -5.772 1.00 0.00 C ATOM 0 H PHE A 85 -5.515 3.585 0.253 1.00 0.00 H new ATOM 0 HA PHE A 85 -2.986 4.033 -0.952 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.505 2.126 -1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.666 3.223 -2.131 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.224 1.871 -2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.473 3.887 -4.390 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.137 1.583 -4.695 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.399 3.581 -6.577 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.229 2.432 -6.734 1.00 0.00 H new ATOM 341 N SER A 86 -3.120 6.157 -2.202 1.00 0.00 N ATOM 342 CA SER A 86 -3.164 7.445 -2.883 1.00 0.00 C ATOM 343 C SER A 86 -2.370 7.416 -4.186 1.00 0.00 C ATOM 344 O SER A 86 -1.949 6.356 -4.646 1.00 0.00 O ATOM 345 CB SER A 86 -2.623 8.539 -1.961 1.00 0.00 C ATOM 346 OG SER A 86 -1.847 7.984 -0.912 1.00 0.00 O ATOM 0 H SER A 86 -2.180 5.795 -2.042 1.00 0.00 H new ATOM 0 HA SER A 86 -4.203 7.660 -3.131 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.015 9.237 -2.537 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.452 9.109 -1.542 1.00 0.00 H new ATOM 0 HG SER A 86 -1.911 8.557 -0.119 1.00 0.00 H new ATOM 352 N LYS A 87 -2.198 8.589 -4.789 1.00 0.00 N ATOM 353 CA LYS A 87 -1.455 8.715 -6.039 1.00 0.00 C ATOM 354 C LYS A 87 0.050 8.636 -5.787 1.00 0.00 C ATOM 355 O LYS A 87 0.797 8.067 -6.582 1.00 0.00 O ATOM 356 CB LYS A 87 -1.817 10.030 -6.728 1.00 0.00 C ATOM 357 CG LYS A 87 -3.308 10.325 -6.695 1.00 0.00 C ATOM 358 CD LYS A 87 -3.796 10.894 -8.016 1.00 0.00 C ATOM 359 CE LYS A 87 -5.007 10.134 -8.534 1.00 0.00 C ATOM 360 NZ LYS A 87 -4.695 8.701 -8.795 1.00 0.00 N ATOM 0 H LYS A 87 -2.565 9.470 -4.430 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.729 7.887 -6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.280 10.847 -6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.482 9.995 -7.765 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.855 9.410 -6.468 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.522 11.031 -5.893 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -4.052 11.946 -7.888 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -2.994 10.848 -8.752 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -5.816 10.203 -7.807 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -5.363 10.601 -9.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -5.331 8.336 -9.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -3.709 8.613 -9.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -4.827 8.152 -7.922 1.00 0.00 H new ATOM 374 N ARG A 88 0.482 9.226 -4.680 1.00 0.00 N ATOM 375 CA ARG A 88 1.888 9.216 -4.286 1.00 0.00 C ATOM 376 C ARG A 88 2.403 7.783 -4.227 1.00 0.00 C ATOM 377 O ARG A 88 3.471 7.473 -4.755 1.00 0.00 O ATOM 378 CB ARG A 88 2.015 9.911 -2.922 1.00 0.00 C ATOM 379 CG ARG A 88 3.294 9.608 -2.140 1.00 0.00 C ATOM 380 CD ARG A 88 3.019 8.987 -0.765 1.00 0.00 C ATOM 381 NE ARG A 88 1.683 9.296 -0.243 1.00 0.00 N ATOM 382 CZ ARG A 88 1.385 10.368 0.490 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.323 11.251 0.809 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.139 10.557 0.904 1.00 0.00 N ATOM 0 H ARG A 88 -0.128 9.723 -4.031 1.00 0.00 H new ATOM 0 HA ARG A 88 2.492 9.752 -5.018 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.952 10.988 -3.076 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.160 9.626 -2.309 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.917 8.929 -2.722 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.862 10.529 -2.010 1.00 0.00 H new ATOM 0 HD2 ARG A 88 3.133 7.905 -0.834 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.768 9.342 -0.058 1.00 0.00 H new ATOM 0 HE ARG A 88 0.929 8.644 -0.456 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.283 11.112 0.493 1.00 0.00 H new ATOM 0 HH12 ARG A 88 2.084 12.068 1.371 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.587 9.883 0.661 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -0.093 11.376 1.465 1.00 0.00 H new ATOM 398 N ILE A 89 1.636 6.912 -3.581 1.00 0.00 N ATOM 399 CA ILE A 89 2.006 5.511 -3.473 1.00 0.00 C ATOM 400 C ILE A 89 2.044 4.873 -4.858 1.00 0.00 C ATOM 401 O ILE A 89 2.881 4.015 -5.137 1.00 0.00 O ATOM 402 CB ILE A 89 1.033 4.748 -2.548 1.00 0.00 C ATOM 403 CG1 ILE A 89 1.156 5.283 -1.120 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.298 3.248 -2.583 1.00 0.00 C ATOM 405 CD1 ILE A 89 0.224 4.613 -0.135 1.00 0.00 C ATOM 0 H ILE A 89 0.756 7.154 -3.126 1.00 0.00 H new ATOM 0 HA ILE A 89 3.000 5.451 -3.030 1.00 0.00 H new ATOM 0 HB ILE A 89 0.016 4.910 -2.906 1.00 0.00 H new ATOM 0 HG12 ILE A 89 2.183 5.153 -0.780 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.955 6.354 -1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.597 2.739 -1.922 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.170 2.879 -3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.318 3.051 -2.252 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.369 5.045 0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.808 4.765 -0.450 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.439 3.545 -0.100 1.00 0.00 H new ATOM 417 N GLN A 90 1.131 5.300 -5.727 1.00 0.00 N ATOM 418 CA GLN A 90 1.085 4.797 -7.094 1.00 0.00 C ATOM 419 C GLN A 90 2.358 5.209 -7.811 1.00 0.00 C ATOM 420 O GLN A 90 3.016 4.407 -8.476 1.00 0.00 O ATOM 421 CB GLN A 90 -0.128 5.367 -7.829 1.00 0.00 C ATOM 422 CG GLN A 90 -0.357 4.750 -9.199 1.00 0.00 C ATOM 423 CD GLN A 90 -0.014 5.698 -10.334 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.806 6.602 -10.177 1.00 0.00 O ATOM 425 NE2 GLN A 90 -0.638 5.488 -11.487 1.00 0.00 N ATOM 0 H GLN A 90 0.415 5.992 -5.508 1.00 0.00 H new ATOM 0 HA GLN A 90 1.001 3.710 -7.077 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -1.017 5.213 -7.218 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -0.001 6.444 -7.942 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.246 3.846 -9.291 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.400 4.447 -9.287 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -1.311 4.726 -11.571 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -0.445 6.089 -12.288 1.00 0.00 H new ATOM 434 N LYS A 91 2.684 6.481 -7.655 1.00 0.00 N ATOM 435 CA LYS A 91 3.873 7.066 -8.235 1.00 0.00 C ATOM 436 C LYS A 91 5.119 6.332 -7.741 1.00 0.00 C ATOM 437 O LYS A 91 6.046 6.067 -8.509 1.00 0.00 O ATOM 438 CB LYS A 91 3.901 8.547 -7.850 1.00 0.00 C ATOM 439 CG LYS A 91 3.108 9.434 -8.802 1.00 0.00 C ATOM 440 CD LYS A 91 3.921 9.834 -10.022 1.00 0.00 C ATOM 441 CE LYS A 91 4.544 11.208 -9.841 1.00 0.00 C ATOM 442 NZ LYS A 91 5.355 11.290 -8.596 1.00 0.00 N ATOM 0 H LYS A 91 2.122 7.140 -7.116 1.00 0.00 H new ATOM 0 HA LYS A 91 3.860 6.974 -9.321 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.502 8.660 -6.842 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.936 8.889 -7.824 1.00 0.00 H new ATOM 0 HG2 LYS A 91 2.209 8.908 -9.123 1.00 0.00 H new ATOM 0 HG3 LYS A 91 2.782 10.330 -8.275 1.00 0.00 H new ATOM 0 HD2 LYS A 91 4.705 9.097 -10.198 1.00 0.00 H new ATOM 0 HD3 LYS A 91 3.281 9.835 -10.904 1.00 0.00 H new ATOM 0 HE2 LYS A 91 5.174 11.437 -10.700 1.00 0.00 H new ATOM 0 HE3 LYS A 91 3.758 11.962 -9.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 5.831 12.214 -8.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 4.734 11.181 -7.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 6.068 10.533 -8.596 1.00 0.00 H new ATOM 456 N SER A 92 5.126 5.994 -6.452 1.00 0.00 N ATOM 457 CA SER A 92 6.244 5.269 -5.859 1.00 0.00 C ATOM 458 C SER A 92 6.352 3.878 -6.474 1.00 0.00 C ATOM 459 O SER A 92 7.415 3.480 -6.949 1.00 0.00 O ATOM 460 CB SER A 92 6.074 5.161 -4.342 1.00 0.00 C ATOM 461 OG SER A 92 6.457 6.362 -3.695 1.00 0.00 O ATOM 0 H SER A 92 4.371 6.211 -5.801 1.00 0.00 H new ATOM 0 HA SER A 92 7.161 5.821 -6.065 1.00 0.00 H new ATOM 0 HB2 SER A 92 5.035 4.933 -4.106 1.00 0.00 H new ATOM 0 HB3 SER A 92 6.675 4.334 -3.964 1.00 0.00 H new ATOM 0 HG SER A 92 6.336 6.265 -2.727 1.00 0.00 H new ATOM 467 N ILE A 93 5.243 3.144 -6.463 1.00 0.00 N ATOM 468 CA ILE A 93 5.209 1.805 -7.037 1.00 0.00 C ATOM 469 C ILE A 93 5.656 1.843 -8.495 1.00 0.00 C ATOM 470 O ILE A 93 6.312 0.922 -8.979 1.00 0.00 O ATOM 471 CB ILE A 93 3.791 1.195 -6.955 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.357 1.046 -5.496 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.738 -0.155 -7.661 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.883 0.748 -5.334 1.00 0.00 C ATOM 0 H ILE A 93 4.358 3.455 -6.063 1.00 0.00 H new ATOM 0 HA ILE A 93 5.891 1.181 -6.459 1.00 0.00 H new ATOM 0 HB ILE A 93 3.102 1.872 -7.459 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.935 0.246 -5.033 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.596 1.964 -4.958 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.730 -0.564 -7.589 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.004 -0.028 -8.710 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.442 -0.840 -7.189 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.645 0.655 -4.274 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.298 1.559 -5.768 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.642 -0.185 -5.843 1.00 0.00 H new ATOM 486 N SER A 94 5.294 2.919 -9.186 1.00 0.00 N ATOM 487 CA SER A 94 5.647 3.085 -10.590 1.00 0.00 C ATOM 488 C SER A 94 7.160 3.161 -10.772 1.00 0.00 C ATOM 489 O SER A 94 7.734 2.419 -11.569 1.00 0.00 O ATOM 490 CB SER A 94 4.989 4.343 -11.158 1.00 0.00 C ATOM 491 OG SER A 94 4.141 4.026 -12.248 1.00 0.00 O ATOM 0 H SER A 94 4.755 3.691 -8.794 1.00 0.00 H new ATOM 0 HA SER A 94 5.281 2.214 -11.133 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.413 4.840 -10.377 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.758 5.044 -11.483 1.00 0.00 H new ATOM 0 HG SER A 94 3.731 4.847 -12.593 1.00 0.00 H new ATOM 497 N GLN A 95 7.802 4.063 -10.035 1.00 0.00 N ATOM 498 CA GLN A 95 9.248 4.216 -10.127 1.00 0.00 C ATOM 499 C GLN A 95 9.943 2.946 -9.649 1.00 0.00 C ATOM 500 O GLN A 95 10.935 2.512 -10.233 1.00 0.00 O ATOM 501 CB GLN A 95 9.722 5.423 -9.316 1.00 0.00 C ATOM 502 CG GLN A 95 10.709 6.290 -10.067 1.00 0.00 C ATOM 503 CD GLN A 95 12.148 6.022 -9.670 1.00 0.00 C ATOM 504 OE1 GLN A 95 12.764 5.065 -10.138 1.00 0.00 O ATOM 505 NE2 GLN A 95 12.697 6.879 -8.819 1.00 0.00 N ATOM 0 H GLN A 95 7.348 4.693 -9.374 1.00 0.00 H new ATOM 0 HA GLN A 95 9.509 4.387 -11.171 1.00 0.00 H new ATOM 0 HB2 GLN A 95 8.859 6.026 -9.034 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.183 5.074 -8.392 1.00 0.00 H new ATOM 0 HG2 GLN A 95 10.594 6.119 -11.137 1.00 0.00 H new ATOM 0 HG3 GLN A 95 10.476 7.339 -9.885 1.00 0.00 H new ATOM 0 HE21 GLN A 95 12.149 7.659 -8.456 1.00 0.00 H new ATOM 0 HE22 GLN A 95 13.667 6.758 -8.528 1.00 0.00 H new ATOM 514 N LYS A 96 9.413 2.355 -8.584 1.00 0.00 N ATOM 515 CA LYS A 96 9.966 1.118 -8.048 1.00 0.00 C ATOM 516 C LYS A 96 9.735 -0.019 -9.031 1.00 0.00 C ATOM 517 O LYS A 96 10.592 -0.880 -9.227 1.00 0.00 O ATOM 518 CB LYS A 96 9.302 0.752 -6.719 1.00 0.00 C ATOM 519 CG LYS A 96 9.559 1.734 -5.591 1.00 0.00 C ATOM 520 CD LYS A 96 9.020 1.195 -4.277 1.00 0.00 C ATOM 521 CE LYS A 96 9.896 0.070 -3.745 1.00 0.00 C ATOM 522 NZ LYS A 96 9.171 -0.790 -2.770 1.00 0.00 N ATOM 0 H LYS A 96 8.603 2.712 -8.076 1.00 0.00 H new ATOM 0 HA LYS A 96 11.033 1.271 -7.887 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.226 0.673 -6.876 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.653 -0.233 -6.412 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.629 1.921 -5.502 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.087 2.689 -5.819 1.00 0.00 H new ATOM 0 HD2 LYS A 96 8.971 2.000 -3.543 1.00 0.00 H new ATOM 0 HD3 LYS A 96 8.002 0.831 -4.420 1.00 0.00 H new ATOM 0 HE2 LYS A 96 10.246 -0.541 -4.577 1.00 0.00 H new ATOM 0 HE3 LYS A 96 10.779 0.494 -3.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 9.804 -1.543 -2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 8.859 -0.213 -1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 8.342 -1.216 -3.232 1.00 0.00 H new ATOM 536 N LYS A 97 8.559 0.000 -9.651 1.00 0.00 N ATOM 537 CA LYS A 97 8.167 -1.029 -10.599 1.00 0.00 C ATOM 538 C LYS A 97 8.210 -2.390 -9.921 1.00 0.00 C ATOM 539 O LYS A 97 9.122 -3.186 -10.146 1.00 0.00 O ATOM 540 CB LYS A 97 9.066 -1.013 -11.834 1.00 0.00 C ATOM 541 CG LYS A 97 8.370 -1.506 -13.094 1.00 0.00 C ATOM 542 CD LYS A 97 7.152 -0.656 -13.429 1.00 0.00 C ATOM 543 CE LYS A 97 5.853 -1.382 -13.108 1.00 0.00 C ATOM 544 NZ LYS A 97 4.659 -0.543 -13.406 1.00 0.00 N ATOM 0 H LYS A 97 7.857 0.726 -9.509 1.00 0.00 H new ATOM 0 HA LYS A 97 7.149 -0.827 -10.932 1.00 0.00 H new ATOM 0 HB2 LYS A 97 9.425 0.003 -12.000 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.942 -1.634 -11.645 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.070 -1.485 -13.929 1.00 0.00 H new ATOM 0 HG3 LYS A 97 8.065 -2.544 -12.960 1.00 0.00 H new ATOM 0 HD2 LYS A 97 7.195 0.278 -12.869 1.00 0.00 H new ATOM 0 HD3 LYS A 97 7.171 -0.394 -14.487 1.00 0.00 H new ATOM 0 HE2 LYS A 97 5.801 -2.305 -13.685 1.00 0.00 H new ATOM 0 HE3 LYS A 97 5.845 -1.663 -12.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 3.795 -1.074 -13.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 4.695 0.327 -12.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 4.652 -0.295 -14.416 1.00 0.00 H new ATOM 558 N VAL A 98 7.218 -2.639 -9.072 1.00 0.00 N ATOM 559 CA VAL A 98 7.131 -3.889 -8.332 1.00 0.00 C ATOM 560 C VAL A 98 5.832 -4.627 -8.646 1.00 0.00 C ATOM 561 O VAL A 98 4.910 -4.054 -9.226 1.00 0.00 O ATOM 562 CB VAL A 98 7.214 -3.631 -6.814 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.487 -2.873 -6.473 1.00 0.00 C ATOM 564 CG2 VAL A 98 5.989 -2.867 -6.330 1.00 0.00 C ATOM 0 H VAL A 98 6.459 -1.985 -8.880 1.00 0.00 H new ATOM 0 HA VAL A 98 7.973 -4.509 -8.641 1.00 0.00 H new ATOM 0 HB VAL A 98 7.238 -4.593 -6.303 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.530 -2.699 -5.398 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.353 -3.459 -6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.492 -1.917 -6.996 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.068 -2.696 -5.256 1.00 0.00 H new ATOM 0 HG22 VAL A 98 5.930 -1.909 -6.847 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.091 -3.449 -6.540 1.00 0.00 H new ATOM 574 N LYS A 99 5.763 -5.896 -8.252 1.00 0.00 N ATOM 575 CA LYS A 99 4.571 -6.706 -8.492 1.00 0.00 C ATOM 576 C LYS A 99 3.456 -6.344 -7.517 1.00 0.00 C ATOM 577 O LYS A 99 2.964 -7.199 -6.780 1.00 0.00 O ATOM 578 CB LYS A 99 4.896 -8.194 -8.361 1.00 0.00 C ATOM 579 CG LYS A 99 5.954 -8.686 -9.334 1.00 0.00 C ATOM 580 CD LYS A 99 5.387 -9.706 -10.309 1.00 0.00 C ATOM 581 CE LYS A 99 6.394 -10.803 -10.617 1.00 0.00 C ATOM 582 NZ LYS A 99 7.783 -10.275 -10.715 1.00 0.00 N ATOM 0 H LYS A 99 6.515 -6.385 -7.767 1.00 0.00 H new ATOM 0 HA LYS A 99 4.232 -6.499 -9.507 1.00 0.00 H new ATOM 0 HB2 LYS A 99 5.233 -8.393 -7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.983 -8.769 -8.513 1.00 0.00 H new ATOM 0 HG2 LYS A 99 6.361 -7.840 -9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.780 -9.132 -8.780 1.00 0.00 H new ATOM 0 HD2 LYS A 99 4.483 -10.148 -9.890 1.00 0.00 H new ATOM 0 HD3 LYS A 99 5.098 -9.206 -11.233 1.00 0.00 H new ATOM 0 HE2 LYS A 99 6.350 -11.564 -9.838 1.00 0.00 H new ATOM 0 HE3 LYS A 99 6.124 -11.290 -11.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 8.344 -10.887 -11.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 7.761 -9.310 -11.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 8.216 -10.258 -9.769 1.00 0.00 H new ATOM 596 N ILE A 100 3.062 -5.078 -7.515 1.00 0.00 N ATOM 597 CA ILE A 100 2.002 -4.612 -6.635 1.00 0.00 C ATOM 598 C ILE A 100 1.110 -3.616 -7.359 1.00 0.00 C ATOM 599 O ILE A 100 1.566 -2.558 -7.792 1.00 0.00 O ATOM 600 CB ILE A 100 2.565 -3.951 -5.361 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.532 -4.899 -4.649 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.430 -3.549 -4.430 1.00 0.00 C ATOM 603 CD1 ILE A 100 4.123 -4.319 -3.382 1.00 0.00 C ATOM 0 H ILE A 100 3.462 -4.356 -8.114 1.00 0.00 H new ATOM 0 HA ILE A 100 1.421 -5.487 -6.343 1.00 0.00 H new ATOM 0 HB ILE A 100 3.113 -3.054 -5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 100 3.009 -5.824 -4.406 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.341 -5.160 -5.331 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.842 -3.084 -3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.775 -2.841 -4.939 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.859 -4.434 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.799 -5.045 -2.930 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.675 -3.410 -3.621 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.322 -4.084 -2.681 1.00 0.00 H new ATOM 615 N GLU A 101 -0.159 -3.967 -7.500 1.00 0.00 N ATOM 616 CA GLU A 101 -1.118 -3.104 -8.171 1.00 0.00 C ATOM 617 C GLU A 101 -2.445 -3.119 -7.434 1.00 0.00 C ATOM 618 O GLU A 101 -2.684 -3.983 -6.588 1.00 0.00 O ATOM 619 CB GLU A 101 -1.318 -3.553 -9.618 1.00 0.00 C ATOM 620 CG GLU A 101 -1.869 -4.962 -9.744 1.00 0.00 C ATOM 621 CD GLU A 101 -3.083 -5.032 -10.646 1.00 0.00 C ATOM 622 OE1 GLU A 101 -2.909 -4.980 -11.882 1.00 0.00 O ATOM 623 OE2 GLU A 101 -4.210 -5.131 -10.117 1.00 0.00 O ATOM 0 H GLU A 101 -0.549 -4.845 -7.158 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.726 -2.087 -8.171 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -1.997 -2.860 -10.115 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.364 -3.496 -10.143 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.092 -5.619 -10.135 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -2.134 -5.335 -8.755 1.00 0.00 H new ATOM 630 N LEU A 102 -3.313 -2.171 -7.753 1.00 0.00 N ATOM 631 CA LEU A 102 -4.602 -2.099 -7.092 1.00 0.00 C ATOM 632 C LEU A 102 -5.637 -2.991 -7.762 1.00 0.00 C ATOM 633 O LEU A 102 -5.807 -2.974 -8.981 1.00 0.00 O ATOM 634 CB LEU A 102 -5.137 -0.669 -7.051 1.00 0.00 C ATOM 635 CG LEU A 102 -6.539 -0.562 -6.451 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.518 0.148 -5.113 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.496 0.112 -7.411 1.00 0.00 C ATOM 0 H LEU A 102 -3.150 -1.451 -8.456 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.436 -2.451 -6.074 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.453 -0.050 -6.470 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.151 -0.265 -8.063 1.00 0.00 H new ATOM 0 HG LEU A 102 -6.898 -1.577 -6.279 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.531 0.206 -4.716 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -5.887 -0.405 -4.417 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.121 1.155 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.485 0.173 -6.956 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.138 1.116 -7.637 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.556 -0.468 -8.332 1.00 0.00 H new ATOM 649 N ASP A 103 -6.329 -3.761 -6.938 1.00 0.00 N ATOM 650 CA ASP A 103 -7.390 -4.630 -7.406 1.00 0.00 C ATOM 651 C ASP A 103 -8.622 -3.787 -7.689 1.00 0.00 C ATOM 652 O ASP A 103 -8.872 -2.802 -6.996 1.00 0.00 O ATOM 653 CB ASP A 103 -7.723 -5.659 -6.334 1.00 0.00 C ATOM 654 CG ASP A 103 -8.937 -6.502 -6.681 1.00 0.00 C ATOM 655 OD1 ASP A 103 -10.065 -6.077 -6.350 1.00 0.00 O ATOM 656 OD2 ASP A 103 -8.764 -7.583 -7.282 1.00 0.00 O ATOM 0 H ASP A 103 -6.170 -3.800 -5.931 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.070 -5.146 -8.311 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.863 -6.313 -6.186 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -7.901 -5.147 -5.389 1.00 0.00 H new ATOM 661 N LYS A 104 -9.393 -4.166 -8.693 1.00 0.00 N ATOM 662 CA LYS A 104 -10.591 -3.417 -9.040 1.00 0.00 C ATOM 663 C LYS A 104 -11.841 -4.123 -8.526 1.00 0.00 C ATOM 664 O LYS A 104 -12.877 -3.495 -8.310 1.00 0.00 O ATOM 665 CB LYS A 104 -10.658 -3.219 -10.551 1.00 0.00 C ATOM 666 CG LYS A 104 -9.397 -2.587 -11.116 1.00 0.00 C ATOM 667 CD LYS A 104 -9.297 -2.775 -12.618 1.00 0.00 C ATOM 668 CE LYS A 104 -7.875 -2.558 -13.111 1.00 0.00 C ATOM 669 NZ LYS A 104 -6.931 -3.557 -12.538 1.00 0.00 N ATOM 0 H LYS A 104 -9.214 -4.981 -9.279 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.545 -2.439 -8.561 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -10.824 -4.183 -11.033 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.515 -2.590 -10.793 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -9.387 -1.523 -10.881 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -8.523 -3.027 -10.636 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -9.626 -3.780 -12.883 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -9.968 -2.077 -13.119 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -7.854 -2.621 -14.199 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -7.547 -1.553 -12.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -6.122 -3.679 -13.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -6.591 -3.223 -11.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -7.419 -4.468 -12.419 1.00 0.00 H new ATOM 683 N SER A 105 -11.733 -5.432 -8.325 1.00 0.00 N ATOM 684 CA SER A 105 -12.845 -6.226 -7.816 1.00 0.00 C ATOM 685 C SER A 105 -13.292 -5.732 -6.438 1.00 0.00 C ATOM 686 O SER A 105 -14.384 -6.060 -5.977 1.00 0.00 O ATOM 687 CB SER A 105 -12.439 -7.701 -7.738 1.00 0.00 C ATOM 688 OG SER A 105 -13.138 -8.376 -6.707 1.00 0.00 O ATOM 0 H SER A 105 -10.884 -5.967 -8.508 1.00 0.00 H new ATOM 0 HA SER A 105 -13.684 -6.117 -8.503 1.00 0.00 H new ATOM 0 HB2 SER A 105 -12.639 -8.186 -8.693 1.00 0.00 H new ATOM 0 HB3 SER A 105 -11.366 -7.776 -7.561 1.00 0.00 H new ATOM 0 HG SER A 105 -12.859 -9.315 -6.683 1.00 0.00 H new ATOM 694 N ALA A 106 -12.436 -4.948 -5.783 1.00 0.00 N ATOM 695 CA ALA A 106 -12.733 -4.415 -4.459 1.00 0.00 C ATOM 696 C ALA A 106 -13.565 -3.133 -4.541 1.00 0.00 C ATOM 697 O ALA A 106 -14.304 -2.925 -5.504 1.00 0.00 O ATOM 698 CB ALA A 106 -11.431 -4.170 -3.709 1.00 0.00 C ATOM 0 H ALA A 106 -11.527 -4.668 -6.152 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.330 -5.148 -3.916 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.651 -3.771 -2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.886 -5.109 -3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.822 -3.454 -4.261 1.00 0.00 H new ATOM 704 N ARG A 107 -13.454 -2.282 -3.519 1.00 0.00 N ATOM 705 CA ARG A 107 -14.195 -1.028 -3.484 1.00 0.00 C ATOM 706 C ARG A 107 -13.498 -0.014 -2.581 1.00 0.00 C ATOM 707 O ARG A 107 -13.177 1.098 -3.004 1.00 0.00 O ATOM 708 CB ARG A 107 -15.623 -1.279 -2.986 1.00 0.00 C ATOM 709 CG ARG A 107 -16.593 -0.152 -3.307 1.00 0.00 C ATOM 710 CD ARG A 107 -16.628 0.895 -2.204 1.00 0.00 C ATOM 711 NE ARG A 107 -17.218 2.149 -2.665 1.00 0.00 N ATOM 712 CZ ARG A 107 -18.527 2.370 -2.739 1.00 0.00 C ATOM 713 NH1 ARG A 107 -19.385 1.424 -2.383 1.00 0.00 N ATOM 714 NH2 ARG A 107 -18.979 3.540 -3.170 1.00 0.00 N ATOM 0 H ARG A 107 -12.858 -2.442 -2.707 1.00 0.00 H new ATOM 0 HA ARG A 107 -14.233 -0.620 -4.494 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -15.995 -2.203 -3.429 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -15.600 -1.430 -1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -16.304 0.319 -4.246 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -17.593 -0.563 -3.450 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -17.200 0.513 -1.359 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -15.615 1.080 -1.846 1.00 0.00 H new ATOM 0 HE ARG A 107 -16.588 2.900 -2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.042 0.523 -2.051 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -20.388 1.597 -2.441 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -18.322 4.271 -3.445 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -19.983 3.709 -3.227 1.00 0.00 H new ATOM 728 N HIS A 108 -13.254 -0.415 -1.339 1.00 0.00 N ATOM 729 CA HIS A 108 -12.613 0.452 -0.359 1.00 0.00 C ATOM 730 C HIS A 108 -11.147 0.718 -0.701 1.00 0.00 C ATOM 731 O HIS A 108 -10.483 -0.104 -1.332 1.00 0.00 O ATOM 732 CB HIS A 108 -12.718 -0.171 1.033 1.00 0.00 C ATOM 733 CG HIS A 108 -12.059 -1.514 1.150 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.692 -1.688 1.125 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.587 -2.751 1.309 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.407 -2.970 1.262 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.539 -3.637 1.376 1.00 0.00 N ATOM 0 H HIS A 108 -13.492 -1.342 -0.986 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.133 1.410 -0.376 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.269 0.507 1.759 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -13.771 -0.270 1.298 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.637 -2.996 1.372 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.416 -3.399 1.278 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.623 -4.647 1.495 1.00 0.00 H new ATOM 746 N LEU A 109 -10.654 1.882 -0.277 1.00 0.00 N ATOM 747 CA LEU A 109 -9.266 2.267 -0.515 1.00 0.00 C ATOM 748 C LEU A 109 -8.499 2.333 0.802 1.00 0.00 C ATOM 749 O LEU A 109 -8.018 3.392 1.206 1.00 0.00 O ATOM 750 CB LEU A 109 -9.195 3.618 -1.230 1.00 0.00 C ATOM 751 CG LEU A 109 -9.798 3.642 -2.636 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.739 5.047 -3.216 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.073 2.660 -3.544 1.00 0.00 C ATOM 0 H LEU A 109 -11.199 2.576 0.235 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.808 1.511 -1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.707 4.362 -0.619 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.150 3.923 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.843 3.340 -2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -10.172 5.046 -4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.302 5.728 -2.578 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.701 5.375 -3.270 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.515 2.691 -4.540 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.019 2.932 -3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.164 1.653 -3.137 1.00 0.00 H new ATOM 765 N TYR A 110 -8.399 1.188 1.464 1.00 0.00 N ATOM 766 CA TYR A 110 -7.698 1.081 2.736 1.00 0.00 C ATOM 767 C TYR A 110 -6.695 -0.060 2.681 1.00 0.00 C ATOM 768 O TYR A 110 -7.059 -1.206 2.413 1.00 0.00 O ATOM 769 CB TYR A 110 -8.682 0.840 3.884 1.00 0.00 C ATOM 770 CG TYR A 110 -9.607 2.005 4.159 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.152 3.142 4.815 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.937 1.965 3.768 1.00 0.00 C ATOM 773 CE1 TYR A 110 -9.997 4.206 5.069 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.789 3.022 4.017 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.315 4.141 4.667 1.00 0.00 C ATOM 776 OH TYR A 110 -12.161 5.197 4.918 1.00 0.00 O ATOM 0 H TYR A 110 -8.800 0.310 1.135 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.175 2.020 2.916 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.282 -0.041 3.655 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.119 0.615 4.790 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -8.121 3.195 5.132 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.313 1.090 3.259 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -9.627 5.083 5.579 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.822 2.972 3.704 1.00 0.00 H new ATOM 0 HH TYR A 110 -13.053 4.991 4.569 1.00 0.00 H new ATOM 786 N ILE A 111 -5.434 0.254 2.927 1.00 0.00 N ATOM 787 CA ILE A 111 -4.384 -0.751 2.903 1.00 0.00 C ATOM 788 C ILE A 111 -3.909 -1.074 4.311 1.00 0.00 C ATOM 789 O ILE A 111 -4.134 -0.306 5.246 1.00 0.00 O ATOM 790 CB ILE A 111 -3.181 -0.286 2.063 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.543 0.953 2.691 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.614 -0.001 0.632 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.298 1.422 1.970 1.00 0.00 C ATOM 0 H ILE A 111 -5.112 1.197 3.146 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.810 -1.646 2.449 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.438 -1.083 2.044 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.273 1.762 2.702 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.292 0.736 3.729 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.753 0.327 0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -4.027 -0.907 0.190 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.372 0.782 0.630 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.899 2.304 2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.550 0.629 1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.547 1.671 0.938 1.00 0.00 H new ATOM 805 N CYS A 112 -3.257 -2.219 4.458 1.00 0.00 N ATOM 806 CA CYS A 112 -2.744 -2.639 5.752 1.00 0.00 C ATOM 807 C CYS A 112 -1.506 -1.831 6.121 1.00 0.00 C ATOM 808 O CYS A 112 -0.995 -1.056 5.311 1.00 0.00 O ATOM 809 CB CYS A 112 -2.407 -4.129 5.730 1.00 0.00 C ATOM 810 SG CYS A 112 -1.267 -4.604 4.411 1.00 0.00 S ATOM 0 H CYS A 112 -3.072 -2.872 3.697 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.515 -2.462 6.502 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.972 -4.407 6.690 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.330 -4.698 5.621 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.591 -5.779 3.960 1.00 0.00 H new ATOM 815 N ASP A 113 -1.031 -2.010 7.347 1.00 0.00 N ATOM 816 CA ASP A 113 0.152 -1.299 7.815 1.00 0.00 C ATOM 817 C ASP A 113 1.400 -1.855 7.138 1.00 0.00 C ATOM 818 O ASP A 113 2.364 -1.131 6.887 1.00 0.00 O ATOM 819 CB ASP A 113 0.276 -1.427 9.334 1.00 0.00 C ATOM 820 CG ASP A 113 -1.015 -1.075 10.050 1.00 0.00 C ATOM 821 OD1 ASP A 113 -2.038 -0.869 9.364 1.00 0.00 O ATOM 822 OD2 ASP A 113 -1.003 -1.008 11.296 1.00 0.00 O ATOM 0 H ASP A 113 -1.446 -2.640 8.034 1.00 0.00 H new ATOM 0 HA ASP A 113 0.053 -0.244 7.558 1.00 0.00 H new ATOM 0 HB2 ASP A 113 0.563 -2.447 9.588 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.074 -0.774 9.687 1.00 0.00 H new ATOM 827 N TYR A 114 1.363 -3.150 6.843 1.00 0.00 N ATOM 828 CA TYR A 114 2.474 -3.834 6.192 1.00 0.00 C ATOM 829 C TYR A 114 2.928 -3.084 4.941 1.00 0.00 C ATOM 830 O TYR A 114 4.089 -2.689 4.831 1.00 0.00 O ATOM 831 CB TYR A 114 2.052 -5.262 5.832 1.00 0.00 C ATOM 832 CG TYR A 114 3.005 -5.986 4.904 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.267 -6.375 5.334 1.00 0.00 C ATOM 834 CD2 TYR A 114 2.633 -6.286 3.600 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.133 -7.042 4.487 1.00 0.00 C ATOM 836 CE2 TYR A 114 3.493 -6.953 2.749 1.00 0.00 C ATOM 837 CZ TYR A 114 4.741 -7.328 3.196 1.00 0.00 C ATOM 838 OH TYR A 114 5.599 -7.994 2.352 1.00 0.00 O ATOM 0 H TYR A 114 0.566 -3.753 7.047 1.00 0.00 H new ATOM 0 HA TYR A 114 3.316 -3.866 6.883 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.951 -5.840 6.751 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.067 -5.229 5.367 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.577 -6.153 6.345 1.00 0.00 H new ATOM 0 HD2 TYR A 114 1.656 -5.993 3.246 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.112 -7.338 4.835 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.188 -7.179 1.738 1.00 0.00 H new ATOM 0 HH TYR A 114 5.169 -8.118 1.480 1.00 0.00 H new ATOM 848 N HIS A 115 2.009 -2.893 4.001 1.00 0.00 N ATOM 849 CA HIS A 115 2.325 -2.204 2.755 1.00 0.00 C ATOM 850 C HIS A 115 2.663 -0.736 2.994 1.00 0.00 C ATOM 851 O HIS A 115 3.574 -0.195 2.367 1.00 0.00 O ATOM 852 CB HIS A 115 1.169 -2.331 1.763 1.00 0.00 C ATOM 853 CG HIS A 115 1.152 -3.646 1.043 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.053 -4.468 1.075 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.118 -4.226 0.290 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.370 -5.525 0.347 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.612 -5.423 -0.150 1.00 0.00 N ATOM 0 H HIS A 115 1.041 -3.205 4.078 1.00 0.00 H new ATOM 0 HA HIS A 115 3.207 -2.682 2.330 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.226 -2.203 2.295 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.235 -1.525 1.033 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.097 -3.824 0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.287 -6.364 0.174 1.00 0.00 H new ATOM 0 HE2 HIS A 115 2.088 -6.104 -0.741 1.00 0.00 H new ATOM 865 N LYS A 116 1.932 -0.086 3.897 1.00 0.00 N ATOM 866 CA LYS A 116 2.186 1.319 4.197 1.00 0.00 C ATOM 867 C LYS A 116 3.654 1.526 4.548 1.00 0.00 C ATOM 868 O LYS A 116 4.316 2.400 3.997 1.00 0.00 O ATOM 869 CB LYS A 116 1.314 1.800 5.358 1.00 0.00 C ATOM 870 CG LYS A 116 1.445 3.293 5.630 1.00 0.00 C ATOM 871 CD LYS A 116 1.106 3.639 7.072 1.00 0.00 C ATOM 872 CE LYS A 116 2.193 3.176 8.031 1.00 0.00 C ATOM 873 NZ LYS A 116 3.530 3.721 7.663 1.00 0.00 N ATOM 0 H LYS A 116 1.168 -0.505 4.428 1.00 0.00 H new ATOM 0 HA LYS A 116 1.937 1.900 3.309 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.271 1.567 5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.583 1.248 6.259 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.463 3.614 5.409 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.785 3.843 4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.972 4.717 7.166 1.00 0.00 H new ATOM 0 HD3 LYS A 116 0.158 3.175 7.345 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.940 3.489 9.044 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.234 2.087 8.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 4.156 3.694 8.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.941 3.146 6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.427 4.704 7.339 1.00 0.00 H new ATOM 887 N ASN A 117 4.150 0.702 5.464 1.00 0.00 N ATOM 888 CA ASN A 117 5.537 0.781 5.910 1.00 0.00 C ATOM 889 C ASN A 117 6.500 0.337 4.812 1.00 0.00 C ATOM 890 O ASN A 117 7.562 0.930 4.623 1.00 0.00 O ATOM 891 CB ASN A 117 5.727 -0.095 7.151 1.00 0.00 C ATOM 892 CG ASN A 117 7.100 0.062 7.773 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.981 0.708 7.207 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.291 -0.539 8.942 1.00 0.00 N ATOM 0 H ASN A 117 3.607 -0.034 5.916 1.00 0.00 H new ATOM 0 HA ASN A 117 5.759 1.820 6.153 1.00 0.00 H new ATOM 0 HB2 ASN A 117 4.967 0.159 7.890 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.572 -1.140 6.881 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.197 -0.475 9.406 1.00 0.00 H new ATOM 0 HD22 ASN A 117 6.532 -1.064 9.375 1.00 0.00 H new ATOM 901 N LEU A 118 6.118 -0.710 4.092 1.00 0.00 N ATOM 902 CA LEU A 118 6.944 -1.258 3.021 1.00 0.00 C ATOM 903 C LEU A 118 7.167 -0.244 1.899 1.00 0.00 C ATOM 904 O LEU A 118 8.245 -0.186 1.308 1.00 0.00 O ATOM 905 CB LEU A 118 6.277 -2.520 2.459 1.00 0.00 C ATOM 906 CG LEU A 118 7.195 -3.475 1.690 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.452 -4.756 1.342 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.731 -2.814 0.430 1.00 0.00 C ATOM 0 H LEU A 118 5.235 -1.201 4.231 1.00 0.00 H new ATOM 0 HA LEU A 118 7.920 -1.505 3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.825 -3.068 3.286 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.466 -2.215 1.798 1.00 0.00 H new ATOM 0 HG LEU A 118 8.042 -3.724 2.330 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.117 -5.425 0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.119 -5.244 2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.587 -4.518 0.722 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.380 -3.512 -0.099 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.899 -2.532 -0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.299 -1.923 0.700 1.00 0.00 H new ATOM 920 N ILE A 119 6.153 0.571 1.626 1.00 0.00 N ATOM 921 CA ILE A 119 6.232 1.552 0.545 1.00 0.00 C ATOM 922 C ILE A 119 6.736 2.923 1.005 1.00 0.00 C ATOM 923 O ILE A 119 7.639 3.494 0.393 1.00 0.00 O ATOM 924 CB ILE A 119 4.856 1.717 -0.129 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.354 0.362 -0.628 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.937 2.716 -1.274 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.932 0.391 -1.145 1.00 0.00 C ATOM 0 H ILE A 119 5.269 0.573 2.135 1.00 0.00 H new ATOM 0 HA ILE A 119 6.961 1.161 -0.165 1.00 0.00 H new ATOM 0 HB ILE A 119 4.149 2.103 0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 119 5.013 0.011 -1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.421 -0.362 0.184 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.956 2.819 -1.737 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.260 3.684 -0.890 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.653 2.362 -2.016 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.647 -0.606 -1.481 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.261 0.711 -0.347 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.862 1.089 -1.979 1.00 0.00 H new ATOM 939 N GLN A 120 6.152 3.449 2.074 1.00 0.00 N ATOM 940 CA GLN A 120 6.528 4.768 2.589 1.00 0.00 C ATOM 941 C GLN A 120 8.031 4.917 2.823 1.00 0.00 C ATOM 942 O GLN A 120 8.605 5.972 2.549 1.00 0.00 O ATOM 943 CB GLN A 120 5.807 5.049 3.912 1.00 0.00 C ATOM 944 CG GLN A 120 4.550 5.886 3.770 1.00 0.00 C ATOM 945 CD GLN A 120 4.816 7.221 3.106 1.00 0.00 C ATOM 946 OE1 GLN A 120 5.349 8.141 3.727 1.00 0.00 O ATOM 947 NE2 GLN A 120 4.430 7.340 1.842 1.00 0.00 N ATOM 0 H GLN A 120 5.415 2.985 2.605 1.00 0.00 H new ATOM 0 HA GLN A 120 6.232 5.483 1.822 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.547 4.099 4.380 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.495 5.559 4.587 1.00 0.00 H new ATOM 0 HG2 GLN A 120 3.813 5.334 3.187 1.00 0.00 H new ATOM 0 HG3 GLN A 120 4.115 6.054 4.755 1.00 0.00 H new ATOM 0 HE21 GLN A 120 3.992 6.551 1.366 1.00 0.00 H new ATOM 0 HE22 GLN A 120 4.571 8.220 1.346 1.00 0.00 H new ATOM 956 N SER A 121 8.668 3.860 3.314 1.00 0.00 N ATOM 957 CA SER A 121 10.079 3.900 3.662 1.00 0.00 C ATOM 958 C SER A 121 11.052 3.796 2.477 1.00 0.00 C ATOM 959 O SER A 121 12.162 3.294 2.642 1.00 0.00 O ATOM 960 CB SER A 121 10.353 2.782 4.654 1.00 0.00 C ATOM 961 OG SER A 121 9.527 2.910 5.799 1.00 0.00 O ATOM 0 H SER A 121 8.222 2.958 3.480 1.00 0.00 H new ATOM 0 HA SER A 121 10.265 4.886 4.087 1.00 0.00 H new ATOM 0 HB2 SER A 121 10.176 1.817 4.179 1.00 0.00 H new ATOM 0 HB3 SER A 121 11.401 2.803 4.952 1.00 0.00 H new ATOM 0 HG SER A 121 9.179 2.029 6.052 1.00 0.00 H new