USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 458 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 78 MET CE :methyl 141:sc= -0.484 (180deg=-2.88) USER MOD Set 1.2: A 101 CYS SG : rot 3:sc= 0.348 USER MOD Set 2.1: A 50 ASN : amide:sc= -4.41 K(o=-4.4,f=-8.8!) USER MOD Set 2.2: A 52 THR OG1 : rot -8:sc=-0.000271 USER MOD Set 3.1: A 41 SER OG : rot 79:sc= 0.0369 USER MOD Set 3.2: A 75 SER OG : rot 125:sc= -0.556 USER MOD Single : A 37 LYS NZ :NH3+ -144:sc= -0.0019 (180deg=-0.199) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 55 THR OG1 : rot -156:sc= 1.17 USER MOD Single : A 56 ASN : amide:sc= 0.213 K(o=0.21,f=-5.9!) USER MOD Single : A 58 HIS : no HE2:sc= -3.8 K(o=-3.8,f=-7.4!) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 71 THR OG1 : rot 43:sc= 0.165 USER MOD Single : A 72 THR OG1 : rot 49:sc= 0.374 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot -130:sc= -0.733 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.912 USER MOD Single : A 105 ASN : amide:sc= -0.715 K(o=-0.72,f=-1.7) USER MOD Single : A 108 ASN : amide:sc= -3.64 K(o=-3.6,f=-11!) USER MOD Single : A 109 GLN : amide:sc= 0.173 X(o=0.17,f=0.21) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 114 THR OG1 : rot 37:sc= 0.411 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.388 18.610 -4.929 1.00 0.00 N ATOM 85 CA PRO A 34 85.474 17.612 -5.573 1.00 0.00 C ATOM 86 C PRO A 34 86.178 16.875 -6.722 1.00 0.00 C ATOM 87 O PRO A 34 86.667 17.493 -7.652 1.00 0.00 O ATOM 88 CB PRO A 34 84.333 18.482 -6.113 1.00 0.00 C ATOM 89 CG PRO A 34 84.391 19.709 -5.271 1.00 0.00 C ATOM 90 CD PRO A 34 85.852 19.977 -5.090 1.00 0.00 C ATOM 0 HA PRO A 34 85.141 16.837 -4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.473 18.715 -7.169 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.370 17.980 -6.022 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.892 20.547 -5.758 1.00 0.00 H new ATOM 0 HG3 PRO A 34 83.895 19.555 -4.313 1.00 0.00 H new ATOM 0 HD2 PRO A 34 86.284 20.488 -5.950 1.00 0.00 H new ATOM 0 HD3 PRO A 34 86.049 20.600 -4.217 1.00 0.00 H new ATOM 98 N PHE A 35 86.233 15.564 -6.655 1.00 0.00 N ATOM 99 CA PHE A 35 86.594 14.746 -7.859 1.00 0.00 C ATOM 100 C PHE A 35 86.156 13.286 -7.662 1.00 0.00 C ATOM 101 O PHE A 35 86.944 12.364 -7.791 1.00 0.00 O ATOM 102 CB PHE A 35 88.120 14.867 -8.013 1.00 0.00 C ATOM 103 CG PHE A 35 88.914 14.475 -6.786 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.190 15.451 -5.783 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.389 13.135 -6.631 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.941 15.092 -4.621 1.00 0.00 C ATOM 107 CE2 PHE A 35 90.140 12.775 -5.469 1.00 0.00 C ATOM 108 CZ PHE A 35 90.415 13.752 -4.463 1.00 0.00 C ATOM 0 H PHE A 35 86.042 15.022 -5.812 1.00 0.00 H new ATOM 0 HA PHE A 35 86.089 15.099 -8.758 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.437 14.243 -8.849 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.364 15.897 -8.273 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.831 16.463 -5.902 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.181 12.396 -7.391 1.00 0.00 H new ATOM 0 HE1 PHE A 35 90.150 15.832 -3.863 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.500 11.764 -5.351 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.980 13.479 -3.584 1.00 0.00 H new ATOM 118 N LEU A 36 84.895 13.080 -7.356 1.00 0.00 N ATOM 119 CA LEU A 36 84.363 11.700 -7.146 1.00 0.00 C ATOM 120 C LEU A 36 82.848 11.688 -7.356 1.00 0.00 C ATOM 121 O LEU A 36 82.113 12.314 -6.613 1.00 0.00 O ATOM 122 CB LEU A 36 84.708 11.361 -5.695 1.00 0.00 C ATOM 123 CG LEU A 36 84.419 9.881 -5.429 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.466 9.016 -6.135 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.471 9.615 -3.923 1.00 0.00 C ATOM 0 H LEU A 36 84.205 13.823 -7.242 1.00 0.00 H new ATOM 0 HA LEU A 36 84.788 10.978 -7.843 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.759 11.577 -5.501 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.124 11.983 -5.017 1.00 0.00 H new ATOM 0 HG LEU A 36 83.429 9.632 -5.810 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.257 7.963 -5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.430 9.204 -7.208 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.458 9.264 -5.757 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.265 8.562 -3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.461 9.866 -3.543 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.723 10.228 -3.419 1.00 0.00 H new ATOM 137 N LYS A 37 82.387 10.979 -8.363 1.00 0.00 N ATOM 138 CA LYS A 37 80.924 10.938 -8.667 1.00 0.00 C ATOM 139 C LYS A 37 80.304 9.656 -8.105 1.00 0.00 C ATOM 140 O LYS A 37 80.820 8.573 -8.315 1.00 0.00 O ATOM 141 CB LYS A 37 80.840 10.945 -10.195 1.00 0.00 C ATOM 142 CG LYS A 37 79.416 11.292 -10.630 1.00 0.00 C ATOM 143 CD LYS A 37 79.231 12.811 -10.612 1.00 0.00 C ATOM 144 CE LYS A 37 77.917 13.178 -11.307 1.00 0.00 C ATOM 145 NZ LYS A 37 78.133 14.554 -11.834 1.00 0.00 N ATOM 0 H LYS A 37 82.969 10.424 -8.990 1.00 0.00 H new ATOM 0 HA LYS A 37 80.385 11.775 -8.222 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.543 11.671 -10.604 1.00 0.00 H new ATOM 0 HB3 LYS A 37 81.124 9.969 -10.589 1.00 0.00 H new ATOM 0 HG2 LYS A 37 79.226 10.904 -11.631 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.695 10.820 -9.962 1.00 0.00 H new ATOM 0 HD2 LYS A 37 79.224 13.174 -9.584 1.00 0.00 H new ATOM 0 HD3 LYS A 37 80.068 13.295 -11.116 1.00 0.00 H new ATOM 0 HE2 LYS A 37 77.687 12.479 -12.111 1.00 0.00 H new ATOM 0 HE3 LYS A 37 77.080 13.149 -10.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 77.249 15.097 -11.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.875 15.026 -11.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 78.426 14.502 -12.831 1.00 0.00 H new ATOM 159 N CYS A 38 79.205 9.780 -7.396 1.00 0.00 N ATOM 160 CA CYS A 38 78.571 8.592 -6.737 1.00 0.00 C ATOM 161 C CYS A 38 77.139 8.423 -7.253 1.00 0.00 C ATOM 162 O CYS A 38 76.435 9.398 -7.449 1.00 0.00 O ATOM 163 CB CYS A 38 78.548 8.906 -5.235 1.00 0.00 C ATOM 164 SG CYS A 38 80.232 9.080 -4.583 1.00 0.00 S ATOM 0 H CYS A 38 78.716 10.662 -7.245 1.00 0.00 H new ATOM 0 HA CYS A 38 79.118 7.673 -6.947 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.989 9.826 -5.060 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.028 8.111 -4.701 1.00 0.00 H new ATOM 169 N TYR A 39 76.717 7.198 -7.474 1.00 0.00 N ATOM 170 CA TYR A 39 75.301 6.943 -7.897 1.00 0.00 C ATOM 171 C TYR A 39 74.390 6.896 -6.667 1.00 0.00 C ATOM 172 O TYR A 39 74.785 6.415 -5.619 1.00 0.00 O ATOM 173 CB TYR A 39 75.320 5.586 -8.605 1.00 0.00 C ATOM 174 CG TYR A 39 73.987 5.189 -9.192 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.649 5.570 -10.527 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.056 4.440 -8.406 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.383 5.200 -11.079 1.00 0.00 C ATOM 178 CE2 TYR A 39 71.791 4.071 -8.957 1.00 0.00 C ATOM 179 CZ TYR A 39 71.454 4.449 -10.293 1.00 0.00 C ATOM 180 OH TYR A 39 70.231 4.093 -10.826 1.00 0.00 O ATOM 0 H TYR A 39 77.294 6.362 -7.379 1.00 0.00 H new ATOM 0 HA TYR A 39 74.921 7.728 -8.551 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.064 5.612 -9.401 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.637 4.821 -7.896 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.351 6.138 -11.120 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.309 4.153 -7.396 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.129 5.487 -12.089 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.088 3.506 -8.363 1.00 0.00 H new ATOM 0 HH TYR A 39 69.720 3.585 -10.162 1.00 0.00 H new ATOM 190 N CYS A 40 73.178 7.391 -6.795 1.00 0.00 N ATOM 191 CA CYS A 40 72.241 7.445 -5.624 1.00 0.00 C ATOM 192 C CYS A 40 70.987 6.605 -5.898 1.00 0.00 C ATOM 193 O CYS A 40 70.432 6.646 -6.984 1.00 0.00 O ATOM 194 CB CYS A 40 71.891 8.937 -5.428 1.00 0.00 C ATOM 195 SG CYS A 40 71.097 9.648 -6.905 1.00 0.00 S ATOM 0 H CYS A 40 72.797 7.762 -7.665 1.00 0.00 H new ATOM 0 HA CYS A 40 72.695 7.031 -4.724 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.226 9.044 -4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.798 9.496 -5.199 1.00 0.00 H new ATOM 200 N SER A 41 70.548 5.846 -4.918 1.00 0.00 N ATOM 201 CA SER A 41 69.304 5.030 -5.071 1.00 0.00 C ATOM 202 C SER A 41 68.298 5.394 -3.975 1.00 0.00 C ATOM 203 O SER A 41 68.673 5.623 -2.838 1.00 0.00 O ATOM 204 CB SER A 41 69.762 3.579 -4.917 1.00 0.00 C ATOM 205 OG SER A 41 70.744 3.290 -5.903 1.00 0.00 O ATOM 0 H SER A 41 71.006 5.759 -4.011 1.00 0.00 H new ATOM 0 HA SER A 41 68.810 5.202 -6.027 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.173 3.419 -3.920 1.00 0.00 H new ATOM 0 HB3 SER A 41 68.913 2.904 -5.024 1.00 0.00 H new ATOM 0 HG SER A 41 71.607 3.662 -5.624 1.00 0.00 H new ATOM 211 N GLY A 42 67.031 5.445 -4.317 1.00 0.00 N ATOM 212 CA GLY A 42 65.976 5.776 -3.310 1.00 0.00 C ATOM 213 C GLY A 42 65.996 7.279 -3.018 1.00 0.00 C ATOM 214 O GLY A 42 65.062 7.988 -3.351 1.00 0.00 O ATOM 0 H GLY A 42 66.682 5.270 -5.259 1.00 0.00 H new ATOM 0 HA2 GLY A 42 64.996 5.482 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.147 5.215 -2.391 1.00 0.00 H new ATOM 218 N HIS A 43 67.053 7.759 -2.402 1.00 0.00 N ATOM 219 CA HIS A 43 67.129 9.201 -2.011 1.00 0.00 C ATOM 220 C HIS A 43 68.274 9.900 -2.751 1.00 0.00 C ATOM 221 O HIS A 43 69.417 9.480 -2.670 1.00 0.00 O ATOM 222 CB HIS A 43 67.395 9.189 -0.505 1.00 0.00 C ATOM 223 CG HIS A 43 66.284 8.569 0.297 1.00 0.00 C ATOM 224 ND1 HIS A 43 65.045 9.174 0.433 1.00 0.00 N ATOM 225 CD2 HIS A 43 66.209 7.397 1.010 1.00 0.00 C ATOM 226 CE1 HIS A 43 64.285 8.373 1.202 1.00 0.00 C ATOM 227 NE2 HIS A 43 64.945 7.277 1.581 1.00 0.00 N ATOM 0 H HIS A 43 67.873 7.206 -2.152 1.00 0.00 H new ATOM 0 HA HIS A 43 66.217 9.741 -2.263 1.00 0.00 H new ATOM 0 HB2 HIS A 43 68.319 8.644 -0.312 1.00 0.00 H new ATOM 0 HB3 HIS A 43 67.551 10.212 -0.164 1.00 0.00 H new ATOM 0 HD2 HIS A 43 67.009 6.678 1.112 1.00 0.00 H new ATOM 0 HE1 HIS A 43 63.264 8.591 1.479 1.00 0.00 H new ATOM 0 HE2 HIS A 43 64.598 6.515 2.164 1.00 0.00 H new ATOM 235 N CYS A 44 67.967 10.958 -3.466 1.00 0.00 N ATOM 236 CA CYS A 44 69.027 11.781 -4.129 1.00 0.00 C ATOM 237 C CYS A 44 68.690 13.275 -3.957 1.00 0.00 C ATOM 238 O CYS A 44 67.542 13.644 -4.124 1.00 0.00 O ATOM 239 CB CYS A 44 68.973 11.375 -5.607 1.00 0.00 C ATOM 240 SG CYS A 44 70.614 11.532 -6.362 1.00 0.00 S ATOM 0 H CYS A 44 67.014 11.289 -3.619 1.00 0.00 H new ATOM 0 HA CYS A 44 70.019 11.621 -3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.621 10.347 -5.696 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.259 12.004 -6.138 1.00 0.00 H new ATOM 245 N PRO A 45 69.681 14.104 -3.634 1.00 0.00 N ATOM 246 CA PRO A 45 69.392 15.528 -3.279 1.00 0.00 C ATOM 247 C PRO A 45 68.734 16.269 -4.455 1.00 0.00 C ATOM 248 O PRO A 45 68.956 15.937 -5.605 1.00 0.00 O ATOM 249 CB PRO A 45 70.768 16.123 -2.952 1.00 0.00 C ATOM 250 CG PRO A 45 71.762 15.185 -3.553 1.00 0.00 C ATOM 251 CD PRO A 45 71.128 13.823 -3.568 1.00 0.00 C ATOM 0 HA PRO A 45 68.694 15.615 -2.447 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.872 17.125 -3.369 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.912 16.210 -1.875 1.00 0.00 H new ATOM 0 HG2 PRO A 45 72.026 15.498 -4.563 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.684 15.175 -2.971 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.460 13.237 -4.425 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.384 13.254 -2.674 1.00 0.00 H new ATOM 259 N ASP A 46 67.934 17.271 -4.160 1.00 0.00 N ATOM 260 CA ASP A 46 67.124 17.961 -5.227 1.00 0.00 C ATOM 261 C ASP A 46 68.022 18.562 -6.320 1.00 0.00 C ATOM 262 O ASP A 46 67.590 18.733 -7.446 1.00 0.00 O ATOM 263 CB ASP A 46 66.350 19.074 -4.513 1.00 0.00 C ATOM 264 CG ASP A 46 65.336 18.455 -3.549 1.00 0.00 C ATOM 265 OD1 ASP A 46 65.693 18.233 -2.404 1.00 0.00 O ATOM 266 OD2 ASP A 46 64.217 18.213 -3.973 1.00 0.00 O ATOM 0 H ASP A 46 67.805 17.645 -3.220 1.00 0.00 H new ATOM 0 HA ASP A 46 66.462 17.252 -5.724 1.00 0.00 H new ATOM 0 HB2 ASP A 46 67.039 19.718 -3.968 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.838 19.701 -5.243 1.00 0.00 H new ATOM 271 N ASP A 47 69.256 18.880 -5.992 1.00 0.00 N ATOM 272 CA ASP A 47 70.167 19.539 -6.986 1.00 0.00 C ATOM 273 C ASP A 47 70.992 18.509 -7.780 1.00 0.00 C ATOM 274 O ASP A 47 71.955 18.870 -8.435 1.00 0.00 O ATOM 275 CB ASP A 47 71.079 20.467 -6.160 1.00 0.00 C ATOM 276 CG ASP A 47 71.918 19.671 -5.149 1.00 0.00 C ATOM 277 OD1 ASP A 47 72.971 19.186 -5.531 1.00 0.00 O ATOM 278 OD2 ASP A 47 71.490 19.560 -4.012 1.00 0.00 O ATOM 0 H ASP A 47 69.671 18.711 -5.076 1.00 0.00 H new ATOM 0 HA ASP A 47 69.598 20.092 -7.733 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.739 21.020 -6.828 1.00 0.00 H new ATOM 0 HB3 ASP A 47 70.471 21.202 -5.632 1.00 0.00 H new ATOM 283 N ALA A 48 70.626 17.241 -7.730 1.00 0.00 N ATOM 284 CA ALA A 48 71.447 16.183 -8.404 1.00 0.00 C ATOM 285 C ALA A 48 71.097 16.109 -9.892 1.00 0.00 C ATOM 286 O ALA A 48 70.056 16.583 -10.311 1.00 0.00 O ATOM 287 CB ALA A 48 71.089 14.867 -7.703 1.00 0.00 C ATOM 0 H ALA A 48 69.794 16.898 -7.250 1.00 0.00 H new ATOM 0 HA ALA A 48 72.514 16.395 -8.335 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.657 14.051 -8.150 1.00 0.00 H new ATOM 0 HB2 ALA A 48 71.333 14.941 -6.643 1.00 0.00 H new ATOM 0 HB3 ALA A 48 70.023 14.672 -7.817 1.00 0.00 H new ATOM 293 N ILE A 49 71.964 15.516 -10.682 1.00 0.00 N ATOM 294 CA ILE A 49 71.723 15.421 -12.160 1.00 0.00 C ATOM 295 C ILE A 49 71.819 13.951 -12.584 1.00 0.00 C ATOM 296 O ILE A 49 72.674 13.234 -12.109 1.00 0.00 O ATOM 297 CB ILE A 49 72.828 16.271 -12.823 1.00 0.00 C ATOM 298 CG1 ILE A 49 72.737 17.726 -12.341 1.00 0.00 C ATOM 299 CG2 ILE A 49 72.661 16.255 -14.348 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.018 18.472 -12.720 1.00 0.00 C ATOM 0 H ILE A 49 72.835 15.091 -10.363 1.00 0.00 H new ATOM 0 HA ILE A 49 70.737 15.783 -12.453 1.00 0.00 H new ATOM 0 HB ILE A 49 73.795 15.848 -12.549 1.00 0.00 H new ATOM 0 HG12 ILE A 49 71.873 18.215 -12.790 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.594 17.754 -11.261 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.445 16.857 -14.806 1.00 0.00 H new ATOM 0 HG22 ILE A 49 72.732 15.230 -14.711 1.00 0.00 H new ATOM 0 HG23 ILE A 49 71.687 16.666 -14.612 1.00 0.00 H new ATOM 0 HD11 ILE A 49 73.953 19.505 -12.377 1.00 0.00 H new ATOM 0 HD12 ILE A 49 74.874 17.987 -12.250 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.141 18.456 -13.803 1.00 0.00 H new ATOM 312 N ASN A 50 70.938 13.514 -13.468 1.00 0.00 N ATOM 313 CA ASN A 50 70.884 12.079 -13.945 1.00 0.00 C ATOM 314 C ASN A 50 71.163 11.051 -12.826 1.00 0.00 C ATOM 315 O ASN A 50 71.869 10.080 -13.024 1.00 0.00 O ATOM 316 CB ASN A 50 71.907 11.975 -15.094 1.00 0.00 C ATOM 317 CG ASN A 50 73.340 12.203 -14.600 1.00 0.00 C ATOM 318 OD1 ASN A 50 73.786 13.328 -14.490 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.084 11.174 -14.300 1.00 0.00 N ATOM 0 H ASN A 50 70.230 14.113 -13.893 1.00 0.00 H new ATOM 0 HA ASN A 50 69.877 11.832 -14.282 1.00 0.00 H new ATOM 0 HB2 ASN A 50 71.834 10.991 -15.558 1.00 0.00 H new ATOM 0 HB3 ASN A 50 71.666 12.709 -15.863 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.040 11.314 -13.973 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.710 10.230 -14.392 1.00 0.00 H new ATOM 326 N ASN A 51 70.599 11.277 -11.653 1.00 0.00 N ATOM 327 CA ASN A 51 70.808 10.364 -10.470 1.00 0.00 C ATOM 328 C ASN A 51 72.305 10.181 -10.156 1.00 0.00 C ATOM 329 O ASN A 51 72.756 9.084 -9.871 1.00 0.00 O ATOM 330 CB ASN A 51 70.150 9.024 -10.842 1.00 0.00 C ATOM 331 CG ASN A 51 68.640 9.219 -10.999 1.00 0.00 C ATOM 332 OD1 ASN A 51 68.031 9.966 -10.259 1.00 0.00 O ATOM 333 ND2 ASN A 51 68.007 8.573 -11.939 1.00 0.00 N ATOM 0 H ASN A 51 69.990 12.073 -11.463 1.00 0.00 H new ATOM 0 HA ASN A 51 70.363 10.786 -9.569 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.576 8.644 -11.770 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.353 8.281 -10.070 1.00 0.00 H new ATOM 0 HD21 ASN A 51 67.001 8.695 -12.053 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.518 7.946 -12.560 1.00 0.00 H new ATOM 340 N THR A 52 73.066 11.253 -10.208 1.00 0.00 N ATOM 341 CA THR A 52 74.493 11.201 -9.760 1.00 0.00 C ATOM 342 C THR A 52 74.861 12.479 -9.000 1.00 0.00 C ATOM 343 O THR A 52 74.232 13.510 -9.169 1.00 0.00 O ATOM 344 CB THR A 52 75.326 11.081 -11.037 1.00 0.00 C ATOM 345 OG1 THR A 52 74.935 12.087 -11.957 1.00 0.00 O ATOM 346 CG2 THR A 52 75.111 9.701 -11.659 1.00 0.00 C ATOM 0 H THR A 52 72.755 12.165 -10.544 1.00 0.00 H new ATOM 0 HA THR A 52 74.671 10.364 -9.085 1.00 0.00 H new ATOM 0 HB THR A 52 76.381 11.207 -10.795 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.136 12.545 -11.621 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.705 9.616 -12.569 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.419 8.931 -10.951 1.00 0.00 H new ATOM 0 HG23 THR A 52 74.056 9.571 -11.901 1.00 0.00 H new ATOM 354 N CYS A 53 75.881 12.407 -8.174 1.00 0.00 N ATOM 355 CA CYS A 53 76.226 13.550 -7.268 1.00 0.00 C ATOM 356 C CYS A 53 77.743 13.647 -7.071 1.00 0.00 C ATOM 357 O CYS A 53 78.476 12.728 -7.386 1.00 0.00 O ATOM 358 CB CYS A 53 75.499 13.277 -5.940 1.00 0.00 C ATOM 359 SG CYS A 53 76.022 11.700 -5.203 1.00 0.00 S ATOM 0 H CYS A 53 76.494 11.596 -8.089 1.00 0.00 H new ATOM 0 HA CYS A 53 75.913 14.505 -7.690 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.699 14.090 -5.242 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.423 13.260 -6.111 1.00 0.00 H new ATOM 364 N ILE A 54 78.202 14.756 -6.544 1.00 0.00 N ATOM 365 CA ILE A 54 79.662 15.084 -6.579 1.00 0.00 C ATOM 366 C ILE A 54 80.151 15.314 -5.141 1.00 0.00 C ATOM 367 O ILE A 54 79.662 16.196 -4.454 1.00 0.00 O ATOM 368 CB ILE A 54 79.773 16.371 -7.425 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.248 16.117 -8.845 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.234 16.828 -7.525 1.00 0.00 C ATOM 371 CD1 ILE A 54 79.020 17.454 -9.554 1.00 0.00 C ATOM 0 H ILE A 54 77.620 15.457 -6.085 1.00 0.00 H new ATOM 0 HA ILE A 54 80.271 14.288 -7.008 1.00 0.00 H new ATOM 0 HB ILE A 54 79.179 17.144 -6.937 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.962 15.514 -9.405 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.317 15.552 -8.804 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.291 17.736 -8.125 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.622 17.028 -6.526 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.829 16.045 -7.995 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.647 17.272 -10.562 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.290 18.041 -8.997 1.00 0.00 H new ATOM 0 HD13 ILE A 54 79.961 18.002 -9.608 1.00 0.00 H new ATOM 383 N THR A 55 81.108 14.532 -4.696 1.00 0.00 N ATOM 384 CA THR A 55 81.555 14.606 -3.268 1.00 0.00 C ATOM 385 C THR A 55 83.086 14.581 -3.170 1.00 0.00 C ATOM 386 O THR A 55 83.761 14.050 -4.033 1.00 0.00 O ATOM 387 CB THR A 55 80.929 13.378 -2.579 1.00 0.00 C ATOM 388 OG1 THR A 55 81.293 13.386 -1.206 1.00 0.00 O ATOM 389 CG2 THR A 55 81.410 12.069 -3.224 1.00 0.00 C ATOM 0 H THR A 55 81.600 13.843 -5.264 1.00 0.00 H new ATOM 0 HA THR A 55 81.239 15.534 -2.792 1.00 0.00 H new ATOM 0 HB THR A 55 79.846 13.433 -2.690 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.250 12.474 -0.851 1.00 0.00 H new ATOM 0 HG21 THR A 55 80.950 11.222 -2.715 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.127 12.057 -4.277 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.494 11.998 -3.139 1.00 0.00 H new ATOM 397 N ASN A 56 83.624 15.160 -2.119 1.00 0.00 N ATOM 398 CA ASN A 56 85.083 15.007 -1.818 1.00 0.00 C ATOM 399 C ASN A 56 85.299 13.993 -0.686 1.00 0.00 C ATOM 400 O ASN A 56 86.249 14.098 0.070 1.00 0.00 O ATOM 401 CB ASN A 56 85.576 16.411 -1.415 1.00 0.00 C ATOM 402 CG ASN A 56 84.826 16.947 -0.181 1.00 0.00 C ATOM 403 OD1 ASN A 56 83.817 16.402 0.226 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.282 18.006 0.429 1.00 0.00 N ATOM 0 H ASN A 56 83.109 15.736 -1.453 1.00 0.00 H new ATOM 0 HA ASN A 56 85.636 14.628 -2.677 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.645 16.374 -1.204 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.440 17.098 -2.250 1.00 0.00 H new ATOM 0 HD21 ASN A 56 84.793 18.375 1.245 1.00 0.00 H new ATOM 0 HD22 ASN A 56 86.128 18.465 0.090 1.00 0.00 H new ATOM 411 N GLY A 57 84.421 13.019 -0.571 1.00 0.00 N ATOM 412 CA GLY A 57 84.633 11.895 0.393 1.00 0.00 C ATOM 413 C GLY A 57 84.619 10.571 -0.372 1.00 0.00 C ATOM 414 O GLY A 57 85.542 10.268 -1.108 1.00 0.00 O ATOM 0 H GLY A 57 83.558 12.958 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.583 12.019 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 57 83.851 11.899 1.153 1.00 0.00 H new ATOM 418 N HIS A 58 83.573 9.792 -0.206 1.00 0.00 N ATOM 419 CA HIS A 58 83.506 8.442 -0.857 1.00 0.00 C ATOM 420 C HIS A 58 82.078 8.189 -1.345 1.00 0.00 C ATOM 421 O HIS A 58 81.178 8.958 -1.054 1.00 0.00 O ATOM 422 CB HIS A 58 83.879 7.402 0.216 1.00 0.00 C ATOM 423 CG HIS A 58 85.084 7.745 1.062 1.00 0.00 C ATOM 424 ND1 HIS A 58 86.231 8.308 0.527 1.00 0.00 N ATOM 425 CD2 HIS A 58 85.326 7.608 2.406 1.00 0.00 C ATOM 426 CE1 HIS A 58 87.102 8.488 1.536 1.00 0.00 C ATOM 427 NE2 HIS A 58 86.601 8.079 2.703 1.00 0.00 N ATOM 0 H HIS A 58 82.758 10.036 0.356 1.00 0.00 H new ATOM 0 HA HIS A 58 84.184 8.380 -1.708 1.00 0.00 H new ATOM 0 HB2 HIS A 58 83.022 7.262 0.875 1.00 0.00 H new ATOM 0 HB3 HIS A 58 84.062 6.447 -0.276 1.00 0.00 H new ATOM 0 HD1 HIS A 58 86.387 8.543 -0.453 1.00 0.00 H new ATOM 0 HD2 HIS A 58 84.632 7.197 3.124 1.00 0.00 H new ATOM 0 HE1 HIS A 58 88.088 8.912 1.416 1.00 0.00 H new ATOM 435 N CYS A 59 81.871 7.122 -2.080 1.00 0.00 N ATOM 436 CA CYS A 59 80.478 6.683 -2.416 1.00 0.00 C ATOM 437 C CYS A 59 80.075 5.582 -1.437 1.00 0.00 C ATOM 438 O CYS A 59 80.885 4.725 -1.123 1.00 0.00 O ATOM 439 CB CYS A 59 80.529 6.118 -3.846 1.00 0.00 C ATOM 440 SG CYS A 59 81.146 7.342 -5.042 1.00 0.00 S ATOM 0 H CYS A 59 82.610 6.533 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 59 79.760 7.500 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.171 5.237 -3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.532 5.792 -4.143 1.00 0.00 H new ATOM 445 N PHE A 60 78.848 5.588 -0.955 1.00 0.00 N ATOM 446 CA PHE A 60 78.437 4.569 0.064 1.00 0.00 C ATOM 447 C PHE A 60 77.056 3.984 -0.270 1.00 0.00 C ATOM 448 O PHE A 60 76.257 4.610 -0.945 1.00 0.00 O ATOM 449 CB PHE A 60 78.469 5.304 1.422 1.00 0.00 C ATOM 450 CG PHE A 60 77.238 6.125 1.776 1.00 0.00 C ATOM 451 CD1 PHE A 60 77.132 7.488 1.356 1.00 0.00 C ATOM 452 CD2 PHE A 60 76.187 5.531 2.541 1.00 0.00 C ATOM 453 CE1 PHE A 60 75.976 8.254 1.704 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.032 6.296 2.886 1.00 0.00 C ATOM 455 CZ PHE A 60 74.926 7.658 2.467 1.00 0.00 C ATOM 0 H PHE A 60 78.121 6.251 -1.223 1.00 0.00 H new ATOM 0 HA PHE A 60 79.107 3.709 0.084 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.624 4.564 2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.335 5.965 1.432 1.00 0.00 H new ATOM 0 HD1 PHE A 60 77.924 7.938 0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 60 76.267 4.502 2.859 1.00 0.00 H new ATOM 0 HE1 PHE A 60 75.897 9.284 1.390 1.00 0.00 H new ATOM 0 HE2 PHE A 60 74.238 5.845 3.464 1.00 0.00 H new ATOM 0 HZ PHE A 60 74.052 8.237 2.727 1.00 0.00 H new ATOM 465 N ALA A 61 76.790 2.791 0.209 1.00 0.00 N ATOM 466 CA ALA A 61 75.484 2.120 -0.064 1.00 0.00 C ATOM 467 C ALA A 61 75.141 1.185 1.096 1.00 0.00 C ATOM 468 O ALA A 61 76.022 0.660 1.751 1.00 0.00 O ATOM 469 CB ALA A 61 75.703 1.324 -1.351 1.00 0.00 C ATOM 0 H ALA A 61 77.434 2.249 0.785 1.00 0.00 H new ATOM 0 HA ALA A 61 74.662 2.828 -0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.784 0.802 -1.617 1.00 0.00 H new ATOM 0 HB2 ALA A 61 75.980 2.004 -2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.502 0.598 -1.198 1.00 0.00 H new ATOM 475 N ILE A 62 73.868 0.980 1.345 1.00 0.00 N ATOM 476 CA ILE A 62 73.439 0.224 2.561 1.00 0.00 C ATOM 477 C ILE A 62 72.212 -0.648 2.244 1.00 0.00 C ATOM 478 O ILE A 62 71.399 -0.303 1.404 1.00 0.00 O ATOM 479 CB ILE A 62 73.131 1.304 3.620 1.00 0.00 C ATOM 480 CG1 ILE A 62 72.750 0.638 4.948 1.00 0.00 C ATOM 481 CG2 ILE A 62 71.983 2.217 3.161 1.00 0.00 C ATOM 482 CD1 ILE A 62 72.793 1.674 6.073 1.00 0.00 C ATOM 0 H ILE A 62 73.105 1.307 0.753 1.00 0.00 H new ATOM 0 HA ILE A 62 74.204 -0.464 2.920 1.00 0.00 H new ATOM 0 HB ILE A 62 74.026 1.911 3.754 1.00 0.00 H new ATOM 0 HG12 ILE A 62 71.752 0.205 4.876 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.437 -0.180 5.167 1.00 0.00 H new ATOM 0 HG21 ILE A 62 71.787 2.968 3.926 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.261 2.711 2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.085 1.620 3.001 1.00 0.00 H new ATOM 0 HD11 ILE A 62 72.522 1.199 7.016 1.00 0.00 H new ATOM 0 HD12 ILE A 62 73.799 2.086 6.150 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.088 2.477 5.856 1.00 0.00 H new ATOM 494 N ILE A 63 72.090 -1.770 2.917 1.00 0.00 N ATOM 495 CA ILE A 63 70.905 -2.667 2.732 1.00 0.00 C ATOM 496 C ILE A 63 70.436 -3.183 4.101 1.00 0.00 C ATOM 497 O ILE A 63 71.240 -3.428 4.982 1.00 0.00 O ATOM 498 CB ILE A 63 71.394 -3.807 1.811 1.00 0.00 C ATOM 499 CG1 ILE A 63 70.244 -4.785 1.538 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.560 -4.573 2.449 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.605 -5.680 0.351 1.00 0.00 C ATOM 0 H ILE A 63 72.773 -2.106 3.596 1.00 0.00 H new ATOM 0 HA ILE A 63 70.049 -2.161 2.286 1.00 0.00 H new ATOM 0 HB ILE A 63 71.737 -3.360 0.878 1.00 0.00 H new ATOM 0 HG12 ILE A 63 70.053 -5.394 2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.327 -4.235 1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.883 -5.369 1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.390 -3.890 2.627 1.00 0.00 H new ATOM 0 HG23 ILE A 63 72.237 -5.005 3.396 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.788 -6.375 0.157 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.774 -5.063 -0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 63 71.511 -6.241 0.580 1.00 0.00 H new ATOM 513 N GLU A 64 69.144 -3.355 4.267 1.00 0.00 N ATOM 514 CA GLU A 64 68.574 -3.651 5.617 1.00 0.00 C ATOM 515 C GLU A 64 67.306 -4.497 5.477 1.00 0.00 C ATOM 516 O GLU A 64 66.514 -4.282 4.577 1.00 0.00 O ATOM 517 CB GLU A 64 68.244 -2.287 6.230 1.00 0.00 C ATOM 518 CG GLU A 64 69.529 -1.604 6.702 1.00 0.00 C ATOM 519 CD GLU A 64 69.179 -0.333 7.480 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.326 0.407 7.017 1.00 0.00 O ATOM 521 OE2 GLU A 64 69.772 -0.120 8.524 1.00 0.00 O ATOM 0 H GLU A 64 68.456 -3.302 3.516 1.00 0.00 H new ATOM 0 HA GLU A 64 69.269 -4.213 6.240 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.738 -1.661 5.495 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.559 -2.412 7.069 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.103 -2.283 7.333 1.00 0.00 H new ATOM 0 HG3 GLU A 64 70.157 -1.357 5.846 1.00 0.00 H new ATOM 528 N GLU A 65 67.118 -5.448 6.365 1.00 0.00 N ATOM 529 CA GLU A 65 65.909 -6.325 6.312 1.00 0.00 C ATOM 530 C GLU A 65 64.882 -5.868 7.356 1.00 0.00 C ATOM 531 O GLU A 65 65.143 -5.911 8.545 1.00 0.00 O ATOM 532 CB GLU A 65 66.442 -7.725 6.638 1.00 0.00 C ATOM 533 CG GLU A 65 65.325 -8.774 6.515 1.00 0.00 C ATOM 534 CD GLU A 65 64.601 -8.947 7.858 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.250 -8.842 8.888 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.407 -9.194 7.832 1.00 0.00 O ATOM 0 H GLU A 65 67.760 -5.653 7.131 1.00 0.00 H new ATOM 0 HA GLU A 65 65.403 -6.295 5.347 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.259 -7.975 5.961 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.850 -7.738 7.649 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.613 -8.468 5.748 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.747 -9.727 6.197 1.00 0.00 H new ATOM 543 N ASP A 66 63.726 -5.433 6.908 1.00 0.00 N ATOM 544 CA ASP A 66 62.698 -4.867 7.845 1.00 0.00 C ATOM 545 C ASP A 66 61.819 -5.986 8.422 1.00 0.00 C ATOM 546 O ASP A 66 61.939 -7.132 8.035 1.00 0.00 O ATOM 547 CB ASP A 66 61.867 -3.868 7.016 1.00 0.00 C ATOM 548 CG ASP A 66 61.179 -4.559 5.831 1.00 0.00 C ATOM 549 OD1 ASP A 66 60.378 -5.447 6.069 1.00 0.00 O ATOM 550 OD2 ASP A 66 61.468 -4.186 4.704 1.00 0.00 O ATOM 0 H ASP A 66 63.448 -5.446 5.927 1.00 0.00 H new ATOM 0 HA ASP A 66 63.161 -4.371 8.698 1.00 0.00 H new ATOM 0 HB2 ASP A 66 61.116 -3.401 7.653 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.514 -3.071 6.649 1.00 0.00 H new ATOM 555 N ASP A 67 60.935 -5.647 9.334 1.00 0.00 N ATOM 556 CA ASP A 67 60.144 -6.694 10.073 1.00 0.00 C ATOM 557 C ASP A 67 59.284 -7.546 9.121 1.00 0.00 C ATOM 558 O ASP A 67 58.841 -8.617 9.495 1.00 0.00 O ATOM 559 CB ASP A 67 59.241 -5.927 11.048 1.00 0.00 C ATOM 560 CG ASP A 67 60.103 -5.226 12.101 1.00 0.00 C ATOM 561 OD1 ASP A 67 61.014 -5.857 12.610 1.00 0.00 O ATOM 562 OD2 ASP A 67 59.837 -4.068 12.379 1.00 0.00 O ATOM 0 H ASP A 67 60.725 -4.685 9.601 1.00 0.00 H new ATOM 0 HA ASP A 67 60.814 -7.386 10.583 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.643 -5.194 10.506 1.00 0.00 H new ATOM 0 HB3 ASP A 67 58.545 -6.613 11.531 1.00 0.00 H new ATOM 567 N GLN A 68 59.048 -7.085 7.910 1.00 0.00 N ATOM 568 CA GLN A 68 58.253 -7.892 6.925 1.00 0.00 C ATOM 569 C GLN A 68 59.159 -8.767 6.038 1.00 0.00 C ATOM 570 O GLN A 68 58.668 -9.624 5.324 1.00 0.00 O ATOM 571 CB GLN A 68 57.508 -6.862 6.071 1.00 0.00 C ATOM 572 CG GLN A 68 56.411 -6.203 6.909 1.00 0.00 C ATOM 573 CD GLN A 68 55.693 -5.144 6.068 1.00 0.00 C ATOM 574 OE1 GLN A 68 56.314 -4.440 5.298 1.00 0.00 O ATOM 575 NE2 GLN A 68 54.401 -5.001 6.186 1.00 0.00 N ATOM 0 H GLN A 68 59.373 -6.183 7.562 1.00 0.00 H new ATOM 0 HA GLN A 68 57.578 -8.579 7.435 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.203 -6.107 5.704 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.072 -7.346 5.197 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.700 -6.954 7.252 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.844 -5.745 7.798 1.00 0.00 H new ATOM 0 HE21 GLN A 68 53.879 -5.592 6.833 1.00 0.00 H new ATOM 0 HE22 GLN A 68 53.913 -4.298 5.631 1.00 0.00 H new ATOM 584 N GLY A 69 60.463 -8.563 6.073 1.00 0.00 N ATOM 585 CA GLY A 69 61.400 -9.432 5.296 1.00 0.00 C ATOM 586 C GLY A 69 61.641 -8.867 3.887 1.00 0.00 C ATOM 587 O GLY A 69 62.043 -9.597 2.997 1.00 0.00 O ATOM 0 H GLY A 69 60.915 -7.825 6.613 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.349 -9.513 5.826 1.00 0.00 H new ATOM 0 HA3 GLY A 69 60.990 -10.439 5.222 1.00 0.00 H new ATOM 591 N GLU A 70 61.399 -7.589 3.675 1.00 0.00 N ATOM 592 CA GLU A 70 61.828 -6.931 2.402 1.00 0.00 C ATOM 593 C GLU A 70 63.157 -6.201 2.615 1.00 0.00 C ATOM 594 O GLU A 70 63.383 -5.621 3.665 1.00 0.00 O ATOM 595 CB GLU A 70 60.716 -5.932 2.071 1.00 0.00 C ATOM 596 CG GLU A 70 59.437 -6.691 1.712 1.00 0.00 C ATOM 597 CD GLU A 70 58.355 -5.696 1.287 1.00 0.00 C ATOM 598 OE1 GLU A 70 57.805 -5.041 2.159 1.00 0.00 O ATOM 599 OE2 GLU A 70 58.093 -5.606 0.099 1.00 0.00 O ATOM 0 H GLU A 70 60.921 -6.975 4.335 1.00 0.00 H new ATOM 0 HA GLU A 70 61.979 -7.649 1.596 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.536 -5.277 2.923 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.020 -5.296 1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.635 -7.396 0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.095 -7.273 2.568 1.00 0.00 H new ATOM 606 N THR A 71 64.029 -6.236 1.634 1.00 0.00 N ATOM 607 CA THR A 71 65.336 -5.515 1.742 1.00 0.00 C ATOM 608 C THR A 71 65.235 -4.130 1.098 1.00 0.00 C ATOM 609 O THR A 71 64.784 -3.997 -0.026 1.00 0.00 O ATOM 610 CB THR A 71 66.347 -6.381 0.984 1.00 0.00 C ATOM 611 OG1 THR A 71 65.785 -6.814 -0.247 1.00 0.00 O ATOM 612 CG2 THR A 71 66.717 -7.595 1.838 1.00 0.00 C ATOM 0 H THR A 71 63.889 -6.738 0.757 1.00 0.00 H new ATOM 0 HA THR A 71 65.630 -5.365 2.781 1.00 0.00 H new ATOM 0 HB THR A 71 67.242 -5.794 0.779 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.310 -6.069 -0.670 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.436 -8.213 1.300 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.157 -7.259 2.777 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.821 -8.180 2.046 1.00 0.00 H new ATOM 620 N THR A 72 65.651 -3.107 1.810 1.00 0.00 N ATOM 621 CA THR A 72 65.651 -1.723 1.243 1.00 0.00 C ATOM 622 C THR A 72 67.045 -1.361 0.724 1.00 0.00 C ATOM 623 O THR A 72 67.981 -1.225 1.493 1.00 0.00 O ATOM 624 CB THR A 72 65.258 -0.811 2.407 1.00 0.00 C ATOM 625 OG1 THR A 72 66.021 -1.149 3.557 1.00 0.00 O ATOM 626 CG2 THR A 72 63.770 -0.985 2.708 1.00 0.00 C ATOM 0 H THR A 72 65.993 -3.175 2.768 1.00 0.00 H new ATOM 0 HA THR A 72 64.964 -1.626 0.402 1.00 0.00 H new ATOM 0 HB THR A 72 65.455 0.227 2.138 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.969 -1.207 3.315 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.488 -0.336 3.537 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.187 -0.721 1.826 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.572 -2.023 2.976 1.00 0.00 H new ATOM 634 N LEU A 73 67.179 -1.206 -0.575 1.00 0.00 N ATOM 635 CA LEU A 73 68.501 -0.844 -1.175 1.00 0.00 C ATOM 636 C LEU A 73 68.575 0.664 -1.423 1.00 0.00 C ATOM 637 O LEU A 73 67.750 1.220 -2.129 1.00 0.00 O ATOM 638 CB LEU A 73 68.554 -1.608 -2.511 1.00 0.00 C ATOM 639 CG LEU A 73 69.074 -3.050 -2.329 1.00 0.00 C ATOM 640 CD1 LEU A 73 70.507 -3.038 -1.781 1.00 0.00 C ATOM 641 CD2 LEU A 73 68.164 -3.835 -1.375 1.00 0.00 C ATOM 0 H LEU A 73 66.421 -1.316 -1.248 1.00 0.00 H new ATOM 0 HA LEU A 73 69.334 -1.102 -0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.558 -1.634 -2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.199 -1.075 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 73 69.069 -3.537 -3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 73 70.858 -4.063 -1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 73 71.159 -2.512 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 73 70.523 -2.531 -0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 73 68.547 -4.849 -1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 73 68.144 -3.342 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 73 67.154 -3.873 -1.784 1.00 0.00 H new ATOM 653 N ALA A 74 69.556 1.323 -0.846 1.00 0.00 N ATOM 654 CA ALA A 74 69.726 2.792 -1.060 1.00 0.00 C ATOM 655 C ALA A 74 71.211 3.163 -1.084 1.00 0.00 C ATOM 656 O ALA A 74 72.035 2.459 -0.528 1.00 0.00 O ATOM 657 CB ALA A 74 69.031 3.449 0.135 1.00 0.00 C ATOM 0 H ALA A 74 70.250 0.898 -0.231 1.00 0.00 H new ATOM 0 HA ALA A 74 69.305 3.118 -2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.112 4.533 0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 74 67.979 3.163 0.146 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.507 3.119 1.059 1.00 0.00 H new ATOM 663 N SER A 75 71.547 4.259 -1.726 1.00 0.00 N ATOM 664 CA SER A 75 72.964 4.741 -1.745 1.00 0.00 C ATOM 665 C SER A 75 72.992 6.270 -1.696 1.00 0.00 C ATOM 666 O SER A 75 71.992 6.916 -1.961 1.00 0.00 O ATOM 667 CB SER A 75 73.552 4.224 -3.059 1.00 0.00 C ATOM 668 OG SER A 75 72.895 4.857 -4.148 1.00 0.00 O ATOM 0 H SER A 75 70.891 4.845 -2.243 1.00 0.00 H new ATOM 0 HA SER A 75 73.536 4.384 -0.889 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.622 4.427 -3.097 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.431 3.143 -3.125 1.00 0.00 H new ATOM 0 HG SER A 75 73.560 5.288 -4.725 1.00 0.00 H new ATOM 674 N GLY A 76 74.128 6.844 -1.361 1.00 0.00 N ATOM 675 CA GLY A 76 74.196 8.321 -1.142 1.00 0.00 C ATOM 676 C GLY A 76 75.638 8.813 -1.286 1.00 0.00 C ATOM 677 O GLY A 76 76.540 8.047 -1.578 1.00 0.00 O ATOM 0 H GLY A 76 75.010 6.349 -1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 76 73.557 8.832 -1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.818 8.566 -0.149 1.00 0.00 H new ATOM 681 N CYS A 77 75.848 10.094 -1.072 1.00 0.00 N ATOM 682 CA CYS A 77 77.163 10.736 -1.412 1.00 0.00 C ATOM 683 C CYS A 77 77.841 11.164 -0.105 1.00 0.00 C ATOM 684 O CYS A 77 77.334 12.018 0.601 1.00 0.00 O ATOM 685 CB CYS A 77 76.878 11.987 -2.301 1.00 0.00 C ATOM 686 SG CYS A 77 75.377 11.830 -3.330 1.00 0.00 S ATOM 0 H CYS A 77 75.157 10.728 -0.672 1.00 0.00 H new ATOM 0 HA CYS A 77 77.813 10.046 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.778 12.862 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 77 77.736 12.164 -2.950 1.00 0.00 H new ATOM 691 N MET A 78 78.976 10.581 0.216 1.00 0.00 N ATOM 692 CA MET A 78 79.582 10.787 1.571 1.00 0.00 C ATOM 693 C MET A 78 80.630 11.902 1.525 1.00 0.00 C ATOM 694 O MET A 78 81.585 11.823 0.776 1.00 0.00 O ATOM 695 CB MET A 78 80.241 9.452 1.925 1.00 0.00 C ATOM 696 CG MET A 78 80.664 9.464 3.397 1.00 0.00 C ATOM 697 SD MET A 78 81.294 7.831 3.858 1.00 0.00 S ATOM 698 CE MET A 78 79.689 7.029 4.108 1.00 0.00 C ATOM 0 H MET A 78 79.508 9.971 -0.405 1.00 0.00 H new ATOM 0 HA MET A 78 78.836 11.082 2.309 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.547 8.632 1.742 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.109 9.283 1.288 1.00 0.00 H new ATOM 0 HG2 MET A 78 81.432 10.221 3.560 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.816 9.730 4.028 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.729 6.008 3.728 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.453 7.011 5.172 1.00 0.00 H new ATOM 0 HE3 MET A 78 78.918 7.585 3.575 1.00 0.00 H new ATOM 708 N LYS A 79 80.448 12.932 2.324 1.00 0.00 N ATOM 709 CA LYS A 79 81.476 14.025 2.414 1.00 0.00 C ATOM 710 C LYS A 79 82.778 13.487 3.028 1.00 0.00 C ATOM 711 O LYS A 79 82.824 12.367 3.506 1.00 0.00 O ATOM 712 CB LYS A 79 80.857 15.133 3.292 1.00 0.00 C ATOM 713 CG LYS A 79 80.549 14.620 4.708 1.00 0.00 C ATOM 714 CD LYS A 79 80.051 15.782 5.574 1.00 0.00 C ATOM 715 CE LYS A 79 80.291 15.465 7.053 1.00 0.00 C ATOM 716 NZ LYS A 79 79.241 16.228 7.783 1.00 0.00 N ATOM 0 H LYS A 79 79.630 13.063 2.919 1.00 0.00 H new ATOM 0 HA LYS A 79 81.734 14.414 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 79 81.543 15.978 3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.941 15.498 2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.795 13.834 4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 79 81.443 14.180 5.150 1.00 0.00 H new ATOM 0 HD2 LYS A 79 80.570 16.700 5.300 1.00 0.00 H new ATOM 0 HD3 LYS A 79 78.989 15.951 5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 79 80.209 14.395 7.246 1.00 0.00 H new ATOM 0 HE3 LYS A 79 81.290 15.769 7.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 79.339 16.062 8.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 79.349 17.243 7.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 78.301 15.912 7.470 1.00 0.00 H new ATOM 994 N ARG A 97 71.962 -6.363 8.883 1.00 0.00 N ATOM 995 CA ARG A 97 72.115 -5.469 7.693 1.00 0.00 C ATOM 996 C ARG A 97 73.560 -5.502 7.171 1.00 0.00 C ATOM 997 O ARG A 97 74.459 -5.966 7.851 1.00 0.00 O ATOM 998 CB ARG A 97 71.719 -4.059 8.169 1.00 0.00 C ATOM 999 CG ARG A 97 72.629 -3.583 9.311 1.00 0.00 C ATOM 1000 CD ARG A 97 72.097 -2.259 9.872 1.00 0.00 C ATOM 1001 NE ARG A 97 73.113 -1.810 10.885 1.00 0.00 N ATOM 1002 CZ ARG A 97 72.811 -0.973 11.863 1.00 0.00 C ATOM 1003 NH1 ARG A 97 71.609 -0.456 12.011 1.00 0.00 N ATOM 1004 NH2 ARG A 97 73.745 -0.637 12.711 1.00 0.00 N ATOM 0 HA ARG A 97 71.485 -5.791 6.864 1.00 0.00 H new ATOM 0 HB2 ARG A 97 71.781 -3.360 7.335 1.00 0.00 H new ATOM 0 HB3 ARG A 97 70.682 -4.063 8.504 1.00 0.00 H new ATOM 0 HG2 ARG A 97 72.665 -4.335 10.099 1.00 0.00 H new ATOM 0 HG3 ARG A 97 73.648 -3.453 8.948 1.00 0.00 H new ATOM 0 HD2 ARG A 97 71.978 -1.518 9.081 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.118 -2.394 10.332 1.00 0.00 H new ATOM 0 HE ARG A 97 74.067 -2.163 10.816 1.00 0.00 H new ATOM 0 HH11 ARG A 97 70.866 -0.698 11.356 1.00 0.00 H new ATOM 0 HH12 ARG A 97 71.421 0.186 12.781 1.00 0.00 H new ATOM 0 HH21 ARG A 97 74.686 -1.019 12.611 1.00 0.00 H new ATOM 0 HH22 ARG A 97 73.534 0.007 13.473 1.00 0.00 H new ATOM 1018 N THR A 98 73.770 -5.013 5.970 1.00 0.00 N ATOM 1019 CA THR A 98 75.147 -4.948 5.393 1.00 0.00 C ATOM 1020 C THR A 98 75.385 -3.572 4.764 1.00 0.00 C ATOM 1021 O THR A 98 74.460 -2.945 4.279 1.00 0.00 O ATOM 1022 CB THR A 98 75.188 -6.046 4.328 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.730 -7.266 4.894 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.624 -6.222 3.829 1.00 0.00 C ATOM 0 H THR A 98 73.036 -4.653 5.361 1.00 0.00 H new ATOM 0 HA THR A 98 75.921 -5.092 6.147 1.00 0.00 H new ATOM 0 HB THR A 98 74.547 -5.767 3.492 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.370 -7.980 4.693 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.652 -7.004 3.070 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.977 -5.285 3.398 1.00 0.00 H new ATOM 0 HG23 THR A 98 77.267 -6.502 4.663 1.00 0.00 H new ATOM 1032 N ILE A 99 76.614 -3.107 4.771 1.00 0.00 N ATOM 1033 CA ILE A 99 76.932 -1.760 4.199 1.00 0.00 C ATOM 1034 C ILE A 99 78.282 -1.807 3.467 1.00 0.00 C ATOM 1035 O ILE A 99 79.119 -2.646 3.753 1.00 0.00 O ATOM 1036 CB ILE A 99 76.951 -0.793 5.403 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.210 0.639 4.914 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.040 -1.194 6.412 1.00 0.00 C ATOM 1039 CD1 ILE A 99 76.902 1.635 6.036 1.00 0.00 C ATOM 0 H ILE A 99 77.416 -3.609 5.152 1.00 0.00 H new ATOM 0 HA ILE A 99 76.200 -1.432 3.460 1.00 0.00 H new ATOM 0 HB ILE A 99 75.982 -0.844 5.899 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.248 0.743 4.598 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.589 0.854 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.033 -0.498 7.251 1.00 0.00 H new ATOM 0 HG22 ILE A 99 77.845 -2.203 6.776 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.015 -1.166 5.925 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.088 2.649 5.683 1.00 0.00 H new ATOM 0 HD12 ILE A 99 75.857 1.539 6.331 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.542 1.426 6.893 1.00 0.00 H new ATOM 1051 N GLU A 100 78.485 -0.907 2.529 1.00 0.00 N ATOM 1052 CA GLU A 100 79.740 -0.916 1.712 1.00 0.00 C ATOM 1053 C GLU A 100 80.191 0.515 1.400 1.00 0.00 C ATOM 1054 O GLU A 100 79.381 1.421 1.319 1.00 0.00 O ATOM 1055 CB GLU A 100 79.372 -1.652 0.420 1.00 0.00 C ATOM 1056 CG GLU A 100 79.385 -3.165 0.657 1.00 0.00 C ATOM 1057 CD GLU A 100 80.826 -3.647 0.843 1.00 0.00 C ATOM 1058 OE1 GLU A 100 81.676 -3.224 0.077 1.00 0.00 O ATOM 1059 OE2 GLU A 100 81.056 -4.431 1.749 1.00 0.00 O ATOM 0 H GLU A 100 77.828 -0.162 2.295 1.00 0.00 H new ATOM 0 HA GLU A 100 80.563 -1.398 2.239 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.385 -1.337 0.081 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.078 -1.393 -0.369 1.00 0.00 H new ATOM 0 HG2 GLU A 100 78.793 -3.410 1.539 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.926 -3.679 -0.188 1.00 0.00 H new ATOM 1066 N CYS A 101 81.481 0.710 1.227 1.00 0.00 N ATOM 1067 CA CYS A 101 82.020 2.050 0.841 1.00 0.00 C ATOM 1068 C CYS A 101 83.192 1.872 -0.129 1.00 0.00 C ATOM 1069 O CYS A 101 83.905 0.886 -0.060 1.00 0.00 O ATOM 1070 CB CYS A 101 82.501 2.682 2.150 1.00 0.00 C ATOM 1071 SG CYS A 101 81.076 3.088 3.191 1.00 0.00 S ATOM 0 H CYS A 101 82.189 -0.015 1.340 1.00 0.00 H new ATOM 0 HA CYS A 101 81.275 2.671 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 101 83.163 1.994 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 101 83.078 3.582 1.940 1.00 0.00 H new ATOM 0 HG CYS A 101 79.985 2.686 2.610 1.00 0.00 H new ATOM 1076 N CYS A 102 83.393 2.816 -1.023 1.00 0.00 N ATOM 1077 CA CYS A 102 84.430 2.644 -2.096 1.00 0.00 C ATOM 1078 C CYS A 102 84.879 4.002 -2.647 1.00 0.00 C ATOM 1079 O CYS A 102 84.082 4.908 -2.812 1.00 0.00 O ATOM 1080 CB CYS A 102 83.799 1.766 -3.196 1.00 0.00 C ATOM 1081 SG CYS A 102 82.212 2.436 -3.777 1.00 0.00 S ATOM 0 H CYS A 102 82.883 3.699 -1.056 1.00 0.00 H new ATOM 0 HA CYS A 102 85.325 2.165 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.488 1.687 -4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.648 0.757 -2.812 1.00 0.00 H new ATOM 1086 N ARG A 103 86.159 4.134 -2.928 1.00 0.00 N ATOM 1087 CA ARG A 103 86.749 5.469 -3.255 1.00 0.00 C ATOM 1088 C ARG A 103 87.151 5.537 -4.738 1.00 0.00 C ATOM 1089 O ARG A 103 88.256 5.929 -5.080 1.00 0.00 O ATOM 1090 CB ARG A 103 87.982 5.582 -2.348 1.00 0.00 C ATOM 1091 CG ARG A 103 87.540 5.675 -0.886 1.00 0.00 C ATOM 1092 CD ARG A 103 88.718 6.141 -0.022 1.00 0.00 C ATOM 1093 NE ARG A 103 89.014 7.548 -0.461 1.00 0.00 N ATOM 1094 CZ ARG A 103 90.195 8.115 -0.267 1.00 0.00 C ATOM 1095 NH1 ARG A 103 91.186 7.499 0.339 1.00 0.00 N ATOM 1096 NH2 ARG A 103 90.379 9.337 -0.684 1.00 0.00 N ATOM 0 H ARG A 103 86.824 3.361 -2.944 1.00 0.00 H new ATOM 0 HA ARG A 103 86.044 6.284 -3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 103 88.629 4.716 -2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.565 6.462 -2.618 1.00 0.00 H new ATOM 0 HG2 ARG A 103 86.708 6.372 -0.791 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.184 4.704 -0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 103 88.464 6.107 1.037 1.00 0.00 H new ATOM 0 HD3 ARG A 103 89.586 5.496 -0.163 1.00 0.00 H new ATOM 0 HE ARG A 103 88.280 8.084 -0.924 1.00 0.00 H new ATOM 0 HH11 ARG A 103 91.061 6.546 0.681 1.00 0.00 H new ATOM 0 HH12 ARG A 103 92.080 7.974 0.467 1.00 0.00 H new ATOM 0 HH21 ARG A 103 89.621 9.837 -1.149 1.00 0.00 H new ATOM 0 HH22 ARG A 103 91.281 9.793 -0.545 1.00 0.00 H new ATOM 1110 N THR A 104 86.250 5.158 -5.614 1.00 0.00 N ATOM 1111 CA THR A 104 86.527 5.215 -7.084 1.00 0.00 C ATOM 1112 C THR A 104 85.232 5.489 -7.849 1.00 0.00 C ATOM 1113 O THR A 104 84.156 5.143 -7.401 1.00 0.00 O ATOM 1114 CB THR A 104 87.104 3.840 -7.435 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.262 2.823 -6.913 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.503 3.705 -6.832 1.00 0.00 C ATOM 0 H THR A 104 85.324 4.808 -5.369 1.00 0.00 H new ATOM 0 HA THR A 104 87.219 6.014 -7.351 1.00 0.00 H new ATOM 0 HB THR A 104 87.164 3.738 -8.519 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.631 1.944 -7.140 1.00 0.00 H new ATOM 0 HG21 THR A 104 88.914 2.727 -7.082 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.150 4.484 -7.236 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.444 3.808 -5.748 1.00 0.00 H new ATOM 1124 N ASN A 105 85.331 6.104 -9.001 1.00 0.00 N ATOM 1125 CA ASN A 105 84.123 6.735 -9.643 1.00 0.00 C ATOM 1126 C ASN A 105 83.031 5.699 -9.945 1.00 0.00 C ATOM 1127 O ASN A 105 83.289 4.649 -10.505 1.00 0.00 O ATOM 1128 CB ASN A 105 84.617 7.411 -10.936 1.00 0.00 C ATOM 1129 CG ASN A 105 85.281 6.390 -11.872 1.00 0.00 C ATOM 1130 OD1 ASN A 105 84.610 5.582 -12.481 1.00 0.00 O ATOM 1131 ND2 ASN A 105 86.579 6.396 -12.007 1.00 0.00 N ATOM 0 H ASN A 105 86.197 6.200 -9.531 1.00 0.00 H new ATOM 0 HA ASN A 105 83.668 7.460 -8.968 1.00 0.00 H new ATOM 0 HB2 ASN A 105 83.778 7.885 -11.446 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.328 8.200 -10.690 1.00 0.00 H new ATOM 0 HD21 ASN A 105 87.031 5.721 -12.625 1.00 0.00 H new ATOM 0 HD22 ASN A 105 87.142 7.075 -11.495 1.00 0.00 H new ATOM 1138 N LEU A 106 81.804 6.010 -9.568 1.00 0.00 N ATOM 1139 CA LEU A 106 80.628 5.101 -9.815 1.00 0.00 C ATOM 1140 C LEU A 106 80.884 3.678 -9.296 1.00 0.00 C ATOM 1141 O LEU A 106 80.307 2.726 -9.793 1.00 0.00 O ATOM 1142 CB LEU A 106 80.410 5.077 -11.337 1.00 0.00 C ATOM 1143 CG LEU A 106 80.127 6.490 -11.863 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.150 6.476 -13.393 1.00 0.00 C ATOM 1145 CD2 LEU A 106 78.752 6.956 -11.379 1.00 0.00 C ATOM 0 H LEU A 106 81.565 6.878 -9.088 1.00 0.00 H new ATOM 0 HA LEU A 106 79.751 5.470 -9.283 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.292 4.669 -11.830 1.00 0.00 H new ATOM 0 HB3 LEU A 106 79.576 4.419 -11.580 1.00 0.00 H new ATOM 0 HG LEU A 106 80.890 7.173 -11.491 1.00 0.00 H new ATOM 0 HD11 LEU A 106 79.949 7.479 -13.769 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.130 6.148 -13.739 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.387 5.791 -13.762 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.555 7.960 -11.755 1.00 0.00 H new ATOM 0 HD22 LEU A 106 77.986 6.274 -11.748 1.00 0.00 H new ATOM 0 HD23 LEU A 106 78.734 6.967 -10.289 1.00 0.00 H new ATOM 1157 N CYS A 107 81.742 3.532 -8.307 1.00 0.00 N ATOM 1158 CA CYS A 107 81.999 2.172 -7.711 1.00 0.00 C ATOM 1159 C CYS A 107 80.733 1.584 -7.065 1.00 0.00 C ATOM 1160 O CYS A 107 80.636 0.380 -6.898 1.00 0.00 O ATOM 1161 CB CYS A 107 83.121 2.345 -6.669 1.00 0.00 C ATOM 1162 SG CYS A 107 82.671 3.545 -5.381 1.00 0.00 S ATOM 0 H CYS A 107 82.275 4.293 -7.887 1.00 0.00 H new ATOM 0 HA CYS A 107 82.294 1.469 -8.490 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.339 1.382 -6.207 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.033 2.673 -7.168 1.00 0.00 H new ATOM 1167 N ASN A 108 79.777 2.412 -6.704 1.00 0.00 N ATOM 1168 CA ASN A 108 78.513 1.897 -6.078 1.00 0.00 C ATOM 1169 C ASN A 108 77.449 1.588 -7.143 1.00 0.00 C ATOM 1170 O ASN A 108 76.552 0.800 -6.899 1.00 0.00 O ATOM 1171 CB ASN A 108 78.033 3.013 -5.142 1.00 0.00 C ATOM 1172 CG ASN A 108 78.636 2.815 -3.747 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.477 3.577 -3.320 1.00 0.00 O ATOM 1174 ND2 ASN A 108 78.235 1.811 -3.016 1.00 0.00 N ATOM 0 H ASN A 108 79.818 3.425 -6.816 1.00 0.00 H new ATOM 0 HA ASN A 108 78.688 0.964 -5.542 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.325 3.985 -5.540 1.00 0.00 H new ATOM 0 HB3 ASN A 108 76.945 3.007 -5.082 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.629 1.668 -2.086 1.00 0.00 H new ATOM 0 HD22 ASN A 108 77.528 1.170 -3.375 1.00 0.00 H new ATOM 1181 N GLN A 109 77.537 2.195 -8.312 1.00 0.00 N ATOM 1182 CA GLN A 109 76.467 2.013 -9.360 1.00 0.00 C ATOM 1183 C GLN A 109 76.346 0.537 -9.764 1.00 0.00 C ATOM 1184 O GLN A 109 75.256 0.039 -9.981 1.00 0.00 O ATOM 1185 CB GLN A 109 76.912 2.858 -10.561 1.00 0.00 C ATOM 1186 CG GLN A 109 75.775 2.936 -11.584 1.00 0.00 C ATOM 1187 CD GLN A 109 76.249 3.710 -12.816 1.00 0.00 C ATOM 1188 OE1 GLN A 109 77.266 3.387 -13.396 1.00 0.00 O ATOM 1189 NE2 GLN A 109 75.549 4.724 -13.243 1.00 0.00 N ATOM 0 H GLN A 109 78.304 2.809 -8.586 1.00 0.00 H new ATOM 0 HA GLN A 109 75.490 2.321 -8.987 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.188 3.860 -10.231 1.00 0.00 H new ATOM 0 HB3 GLN A 109 77.798 2.418 -11.020 1.00 0.00 H new ATOM 0 HG2 GLN A 109 75.460 1.933 -11.871 1.00 0.00 H new ATOM 0 HG3 GLN A 109 74.908 3.428 -11.143 1.00 0.00 H new ATOM 0 HE21 GLN A 109 74.695 4.995 -12.756 1.00 0.00 H new ATOM 0 HE22 GLN A 109 75.856 5.246 -14.064 1.00 0.00 H new ATOM 1198 N TYR A 110 77.462 -0.152 -9.865 1.00 0.00 N ATOM 1199 CA TYR A 110 77.441 -1.602 -10.235 1.00 0.00 C ATOM 1200 C TYR A 110 77.624 -2.506 -9.005 1.00 0.00 C ATOM 1201 O TYR A 110 77.925 -3.680 -9.147 1.00 0.00 O ATOM 1202 CB TYR A 110 78.620 -1.774 -11.195 1.00 0.00 C ATOM 1203 CG TYR A 110 78.481 -0.979 -12.472 1.00 0.00 C ATOM 1204 CD1 TYR A 110 77.442 -1.294 -13.400 1.00 0.00 C ATOM 1205 CD2 TYR A 110 79.390 0.088 -12.751 1.00 0.00 C ATOM 1206 CE1 TYR A 110 77.309 -0.542 -14.609 1.00 0.00 C ATOM 1207 CE2 TYR A 110 79.258 0.840 -13.960 1.00 0.00 C ATOM 1208 CZ TYR A 110 78.218 0.525 -14.888 1.00 0.00 C ATOM 1209 OH TYR A 110 78.092 1.251 -16.055 1.00 0.00 O ATOM 0 H TYR A 110 78.392 0.234 -9.705 1.00 0.00 H new ATOM 0 HA TYR A 110 76.487 -1.886 -10.679 1.00 0.00 H new ATOM 0 HB2 TYR A 110 79.537 -1.474 -10.688 1.00 0.00 H new ATOM 0 HB3 TYR A 110 78.724 -2.830 -11.444 1.00 0.00 H new ATOM 0 HD1 TYR A 110 76.756 -2.101 -13.188 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.176 0.326 -12.049 1.00 0.00 H new ATOM 0 HE1 TYR A 110 76.523 -0.780 -15.310 1.00 0.00 H new ATOM 0 HE2 TYR A 110 79.945 1.646 -14.172 1.00 0.00 H new ATOM 0 HH TYR A 110 78.788 1.940 -16.089 1.00 0.00 H new ATOM 1219 N LEU A 111 77.446 -1.978 -7.808 1.00 0.00 N ATOM 1220 CA LEU A 111 77.738 -2.768 -6.571 1.00 0.00 C ATOM 1221 C LEU A 111 76.438 -3.108 -5.836 1.00 0.00 C ATOM 1222 O LEU A 111 75.760 -2.232 -5.328 1.00 0.00 O ATOM 1223 CB LEU A 111 78.613 -1.847 -5.717 1.00 0.00 C ATOM 1224 CG LEU A 111 79.147 -2.613 -4.504 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.309 -3.509 -4.937 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.637 -1.619 -3.448 1.00 0.00 C ATOM 0 H LEU A 111 77.110 -1.030 -7.641 1.00 0.00 H new ATOM 0 HA LEU A 111 78.231 -3.715 -6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.443 -1.466 -6.312 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.034 -0.984 -5.387 1.00 0.00 H new ATOM 0 HG LEU A 111 78.351 -3.228 -4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.689 -4.054 -4.073 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.962 -4.217 -5.689 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.105 -2.895 -5.357 1.00 0.00 H new ATOM 0 HD21 LEU A 111 80.017 -2.164 -2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.433 -1.004 -3.868 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.810 -0.980 -3.139 1.00 0.00 H new ATOM 1238 N GLN A 112 76.094 -4.376 -5.782 1.00 0.00 N ATOM 1239 CA GLN A 112 74.941 -4.825 -4.939 1.00 0.00 C ATOM 1240 C GLN A 112 75.452 -5.340 -3.578 1.00 0.00 C ATOM 1241 O GLN A 112 76.236 -6.272 -3.560 1.00 0.00 O ATOM 1242 CB GLN A 112 74.298 -5.967 -5.729 1.00 0.00 C ATOM 1243 CG GLN A 112 72.843 -6.135 -5.289 1.00 0.00 C ATOM 1244 CD GLN A 112 72.278 -7.433 -5.873 1.00 0.00 C ATOM 1245 OE1 GLN A 112 72.317 -7.642 -7.069 1.00 0.00 O ATOM 1246 NE2 GLN A 112 71.752 -8.320 -5.072 1.00 0.00 N ATOM 0 H GLN A 112 76.568 -5.123 -6.290 1.00 0.00 H new ATOM 0 HA GLN A 112 74.237 -4.018 -4.736 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.344 -5.755 -6.797 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.848 -6.893 -5.563 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.781 -6.156 -4.201 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.250 -5.284 -5.625 1.00 0.00 H new ATOM 0 HE21 GLN A 112 71.719 -8.144 -4.068 1.00 0.00 H new ATOM 0 HE22 GLN A 112 71.374 -9.188 -5.451 1.00 0.00 H new ATOM 1255 N PRO A 113 75.011 -4.736 -2.478 1.00 0.00 N ATOM 1256 CA PRO A 113 75.420 -5.236 -1.134 1.00 0.00 C ATOM 1257 C PRO A 113 74.794 -6.609 -0.861 1.00 0.00 C ATOM 1258 O PRO A 113 73.616 -6.813 -1.095 1.00 0.00 O ATOM 1259 CB PRO A 113 74.877 -4.184 -0.162 1.00 0.00 C ATOM 1260 CG PRO A 113 73.774 -3.504 -0.901 1.00 0.00 C ATOM 1261 CD PRO A 113 74.122 -3.562 -2.362 1.00 0.00 C ATOM 0 HA PRO A 113 76.498 -5.368 -1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 113 74.511 -4.646 0.755 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.654 -3.476 0.126 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.821 -3.998 -0.712 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.668 -2.471 -0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 113 73.231 -3.675 -2.979 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.622 -2.650 -2.688 1.00 0.00 H new ATOM 1269 N THR A 114 75.581 -7.542 -0.372 1.00 0.00 N ATOM 1270 CA THR A 114 75.060 -8.912 -0.074 1.00 0.00 C ATOM 1271 C THR A 114 74.744 -9.051 1.419 1.00 0.00 C ATOM 1272 O THR A 114 75.592 -8.803 2.259 1.00 0.00 O ATOM 1273 CB THR A 114 76.193 -9.860 -0.469 1.00 0.00 C ATOM 1274 OG1 THR A 114 77.399 -9.441 0.155 1.00 0.00 O ATOM 1275 CG2 THR A 114 76.369 -9.844 -1.988 1.00 0.00 C ATOM 0 H THR A 114 76.571 -7.408 -0.166 1.00 0.00 H new ATOM 0 HA THR A 114 74.138 -9.126 -0.614 1.00 0.00 H new ATOM 0 HB THR A 114 75.949 -10.872 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 114 77.203 -9.108 1.055 1.00 0.00 H new ATOM 0 HG21 THR A 114 77.177 -10.520 -2.268 1.00 0.00 H new ATOM 0 HG22 THR A 114 75.444 -10.167 -2.465 1.00 0.00 H new ATOM 0 HG23 THR A 114 76.612 -8.833 -2.315 1.00 0.00 H new ATOM 1283 N LEU A 115 73.530 -9.440 1.744 1.00 0.00 N ATOM 1284 CA LEU A 115 73.157 -9.674 3.179 1.00 0.00 C ATOM 1285 C LEU A 115 73.814 -10.968 3.692 1.00 0.00 C ATOM 1286 O LEU A 115 74.114 -11.840 2.896 1.00 0.00 O ATOM 1287 CB LEU A 115 71.630 -9.808 3.200 1.00 0.00 C ATOM 1288 CG LEU A 115 70.997 -8.416 3.220 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.542 -8.509 2.760 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.046 -7.856 4.644 1.00 0.00 C ATOM 0 H LEU A 115 72.779 -9.606 1.074 1.00 0.00 H new ATOM 0 HA LEU A 115 73.495 -8.860 3.821 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.291 -10.361 2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 115 71.316 -10.375 4.076 1.00 0.00 H new ATOM 0 HG LEU A 115 71.548 -7.757 2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.092 -7.516 2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.506 -8.909 1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 115 68.990 -9.168 3.430 1.00 0.00 H new ATOM 0 HD21 LEU A 115 70.595 -6.864 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 115 70.495 -8.516 5.314 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.083 -7.789 4.973 1.00 0.00 H new