USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 513 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 45 GLN : amide:sc= -1.31 K(o=-1.7,f=-13!) USER MOD Set 1.2: A 61 LYS NZ :NH3+ -111:sc= -0.427 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 142:sc= 0.158 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.282 F(o=-1,f=-0.28) USER MOD Single : A 43 ASN : amide:sc=-0.00403 K(o=-0.004,f=-1.2) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.188 F(o=-1.5,f=-0.19) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -31:sc= 0.333 USER MOD Single : A 64 ASN : amide:sc=-0.00297 K(o=-0.003,f=-1.3) USER MOD Single : A 66 TYR OH : rot -47:sc= -2.12! USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 56:sc= 0.616 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 76 LYS NZ :NH3+ -167:sc= -0.0126 (180deg=-0.287) USER MOD Single : A 80 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ -141:sc= -0.958 (180deg=-2.02!) USER MOD Single : A 85 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 69.970 -8.002 4.073 1.00 0.19 N ATOM 89 CA ARG A 30 70.832 -7.600 5.182 1.00 0.19 C ATOM 90 C ARG A 30 70.570 -6.145 5.557 1.00 0.15 C ATOM 91 O ARG A 30 70.243 -5.335 4.693 1.00 0.13 O ATOM 92 CB ARG A 30 72.301 -7.773 4.797 1.00 0.21 C ATOM 93 CG ARG A 30 72.591 -9.249 4.520 1.00 0.59 C ATOM 94 CD ARG A 30 74.083 -9.429 4.239 1.00 0.95 C ATOM 95 NE ARG A 30 74.348 -10.789 3.764 1.00 1.70 N ATOM 96 CZ ARG A 30 74.431 -11.854 4.576 1.00 2.16 C ATOM 97 NH1 ARG A 30 74.277 -11.758 5.875 1.00 2.37 N ATOM 98 NH2 ARG A 30 74.673 -13.025 4.055 1.00 2.74 N ATOM 0 HA ARG A 30 70.609 -8.234 6.040 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.528 -7.176 3.914 1.00 0.21 H new ATOM 0 HB3 ARG A 30 72.943 -7.411 5.600 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.295 -9.856 5.376 1.00 0.59 H new ATOM 0 HG3 ARG A 30 72.005 -9.592 3.667 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.410 -8.705 3.492 1.00 0.95 H new ATOM 0 HD3 ARG A 30 74.657 -9.234 5.145 1.00 0.95 H new ATOM 0 HE ARG A 30 74.476 -10.934 2.763 1.00 1.70 H new ATOM 0 HH11 ARG A 30 74.087 -10.851 6.300 1.00 2.37 H new ATOM 0 HH12 ARG A 30 74.347 -12.591 6.460 1.00 2.37 H new ATOM 0 HH21 ARG A 30 74.796 -13.119 3.047 1.00 2.74 H new ATOM 0 HH22 ARG A 30 74.740 -13.847 4.656 1.00 2.74 H new ATOM 112 N LYS A 31 70.684 -5.821 6.844 1.00 0.15 N ATOM 113 CA LYS A 31 70.530 -4.434 7.277 1.00 0.13 C ATOM 114 C LYS A 31 71.776 -3.623 6.920 1.00 0.11 C ATOM 115 O LYS A 31 72.900 -4.083 7.123 1.00 0.13 O ATOM 116 CB LYS A 31 70.230 -4.373 8.784 1.00 0.16 C ATOM 117 CG LYS A 31 71.450 -4.802 9.611 1.00 0.92 C ATOM 118 CD LYS A 31 71.085 -4.826 11.095 1.00 0.91 C ATOM 119 CE LYS A 31 72.365 -4.922 11.928 1.00 1.87 C ATOM 120 NZ LYS A 31 72.863 -6.326 11.911 1.00 2.29 N ATOM 0 H LYS A 31 70.879 -6.486 7.592 1.00 0.15 H new ATOM 0 HA LYS A 31 69.684 -3.992 6.752 1.00 0.13 H new ATOM 0 HB2 LYS A 31 69.939 -3.359 9.059 1.00 0.16 H new ATOM 0 HB3 LYS A 31 69.384 -5.021 9.016 1.00 0.16 H new ATOM 0 HG2 LYS A 31 71.787 -5.789 9.294 1.00 0.92 H new ATOM 0 HG3 LYS A 31 72.277 -4.112 9.441 1.00 0.92 H new ATOM 0 HD2 LYS A 31 70.531 -3.925 11.360 1.00 0.91 H new ATOM 0 HD3 LYS A 31 70.434 -5.674 11.308 1.00 0.91 H new ATOM 0 HE2 LYS A 31 73.124 -4.250 11.527 1.00 1.87 H new ATOM 0 HE3 LYS A 31 72.170 -4.606 12.953 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 73.733 -6.393 12.477 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 72.140 -6.956 12.313 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 73.065 -6.611 10.931 1.00 2.29 H new ATOM 134 N VAL A 32 71.579 -2.414 6.399 1.00 0.09 N ATOM 135 CA VAL A 32 72.709 -1.551 6.056 1.00 0.09 C ATOM 136 C VAL A 32 72.452 -0.104 6.480 1.00 0.08 C ATOM 137 O VAL A 32 71.398 0.466 6.195 1.00 0.08 O ATOM 138 CB VAL A 32 72.976 -1.625 4.547 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.202 -0.782 4.179 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.248 -3.079 4.148 1.00 0.11 C ATOM 0 H VAL A 32 70.661 -2.013 6.207 1.00 0.09 H new ATOM 0 HA VAL A 32 73.587 -1.904 6.597 1.00 0.09 H new ATOM 0 HB VAL A 32 72.101 -1.243 4.021 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.378 -0.845 3.105 1.00 0.12 H new ATOM 0 HG12 VAL A 32 74.026 0.257 4.457 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.075 -1.158 4.712 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.438 -3.133 3.076 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.119 -3.448 4.690 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.381 -3.692 4.394 1.00 0.11 H new ATOM 150 N ASP A 33 73.435 0.473 7.165 1.00 0.09 N ATOM 151 CA ASP A 33 73.392 1.882 7.550 1.00 0.08 C ATOM 152 C ASP A 33 73.607 2.776 6.329 1.00 0.08 C ATOM 153 O ASP A 33 74.322 2.404 5.400 1.00 0.10 O ATOM 154 CB ASP A 33 74.478 2.158 8.597 1.00 0.11 C ATOM 155 CG ASP A 33 74.207 1.371 9.878 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.052 1.085 10.155 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.164 1.065 10.569 1.00 0.47 O ATOM 0 H ASP A 33 74.277 -0.017 7.467 1.00 0.09 H new ATOM 0 HA ASP A 33 72.412 2.104 7.973 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.454 1.885 8.196 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.512 3.224 8.820 1.00 0.11 H new ATOM 162 N TYR A 34 72.995 3.960 6.329 1.00 0.08 N ATOM 163 CA TYR A 34 73.145 4.888 5.210 1.00 0.09 C ATOM 164 C TYR A 34 74.624 5.162 4.918 1.00 0.11 C ATOM 165 O TYR A 34 75.025 5.240 3.757 1.00 0.13 O ATOM 166 CB TYR A 34 72.414 6.200 5.527 1.00 0.10 C ATOM 167 CG TYR A 34 72.596 7.286 4.486 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.575 6.966 3.124 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.811 8.611 4.889 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.768 7.969 2.167 1.00 0.24 C ATOM 171 CE2 TYR A 34 72.997 9.615 3.930 1.00 0.24 C ATOM 172 CZ TYR A 34 72.977 9.293 2.567 1.00 0.27 C ATOM 173 OH TYR A 34 73.177 10.273 1.615 1.00 0.32 O ATOM 0 H TYR A 34 72.397 4.296 7.083 1.00 0.08 H new ATOM 0 HA TYR A 34 72.706 4.435 4.321 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.350 5.992 5.635 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.765 6.574 6.489 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.410 5.946 2.811 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.833 8.858 5.940 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.756 7.720 1.116 1.00 0.24 H new ATOM 0 HE2 TYR A 34 73.156 10.637 4.241 1.00 0.24 H new ATOM 0 HH TYR A 34 72.723 11.096 1.892 1.00 0.32 H new ATOM 183 N SER A 35 75.436 5.274 5.966 1.00 0.13 N ATOM 184 CA SER A 35 76.858 5.546 5.782 1.00 0.16 C ATOM 185 C SER A 35 77.507 4.449 4.944 1.00 0.16 C ATOM 186 O SER A 35 78.268 4.721 4.012 1.00 0.17 O ATOM 187 CB SER A 35 77.550 5.629 7.144 1.00 0.18 C ATOM 188 OG SER A 35 76.883 6.592 7.949 1.00 1.24 O ATOM 0 H SER A 35 75.139 5.182 6.938 1.00 0.13 H new ATOM 0 HA SER A 35 76.966 6.497 5.260 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.535 4.655 7.633 1.00 0.18 H new ATOM 0 HB3 SER A 35 78.597 5.905 7.017 1.00 0.18 H new ATOM 0 HG SER A 35 77.322 6.648 8.824 1.00 1.24 H new ATOM 194 N THR A 36 77.163 3.202 5.250 1.00 0.15 N ATOM 195 CA THR A 36 77.736 2.069 4.532 1.00 0.16 C ATOM 196 C THR A 36 77.324 2.105 3.063 1.00 0.15 C ATOM 197 O THR A 36 78.136 1.843 2.174 1.00 0.17 O ATOM 198 CB THR A 36 77.284 0.755 5.171 1.00 0.16 C ATOM 199 OG1 THR A 36 77.601 0.771 6.555 1.00 0.18 O ATOM 200 CG2 THR A 36 77.995 -0.420 4.496 1.00 0.18 C ATOM 0 H THR A 36 76.498 2.952 5.982 1.00 0.15 H new ATOM 0 HA THR A 36 78.822 2.136 4.592 1.00 0.16 H new ATOM 0 HB THR A 36 76.207 0.643 5.044 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.311 -0.070 6.967 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.670 -1.354 4.954 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.750 -0.432 3.434 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.073 -0.312 4.618 1.00 0.18 H new ATOM 208 N PHE A 37 76.066 2.455 2.808 1.00 0.13 N ATOM 209 CA PHE A 37 75.574 2.527 1.437 1.00 0.14 C ATOM 210 C PHE A 37 76.398 3.516 0.616 1.00 0.16 C ATOM 211 O PHE A 37 76.766 3.222 -0.520 1.00 0.17 O ATOM 212 CB PHE A 37 74.103 2.960 1.437 1.00 0.14 C ATOM 213 CG PHE A 37 73.511 3.116 0.055 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.908 2.027 -0.583 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.581 4.356 -0.593 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.372 2.178 -1.868 1.00 0.37 C ATOM 217 CE2 PHE A 37 73.047 4.506 -1.878 1.00 0.18 C ATOM 218 CZ PHE A 37 72.443 3.417 -2.516 1.00 0.25 C ATOM 0 H PHE A 37 75.377 2.690 3.523 1.00 0.13 H new ATOM 0 HA PHE A 37 75.666 1.539 0.986 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.518 2.226 1.991 1.00 0.14 H new ATOM 0 HB3 PHE A 37 74.013 3.907 1.969 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.856 1.070 -0.085 1.00 0.33 H new ATOM 0 HD2 PHE A 37 74.047 5.197 -0.101 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.904 1.338 -2.359 1.00 0.37 H new ATOM 0 HE2 PHE A 37 73.101 5.462 -2.377 1.00 0.18 H new ATOM 0 HZ PHE A 37 72.032 3.532 -3.508 1.00 0.25 H new ATOM 228 N LEU A 38 76.708 4.669 1.196 1.00 0.17 N ATOM 229 CA LEU A 38 77.446 5.696 0.470 1.00 0.21 C ATOM 230 C LEU A 38 78.812 5.181 0.039 1.00 0.23 C ATOM 231 O LEU A 38 79.238 5.413 -1.093 1.00 0.25 O ATOM 232 CB LEU A 38 77.609 6.935 1.349 1.00 0.22 C ATOM 233 CG LEU A 38 76.225 7.492 1.688 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.352 8.580 2.753 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.592 8.086 0.427 1.00 0.23 C ATOM 0 H LEU A 38 76.464 4.915 2.155 1.00 0.17 H new ATOM 0 HA LEU A 38 76.882 5.958 -0.425 1.00 0.21 H new ATOM 0 HB2 LEU A 38 78.146 6.680 2.263 1.00 0.22 H new ATOM 0 HB3 LEU A 38 78.201 7.689 0.831 1.00 0.22 H new ATOM 0 HG LEU A 38 75.597 6.687 2.069 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.364 8.973 2.991 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.801 8.158 3.652 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.982 9.386 2.377 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.606 8.483 0.667 1.00 0.23 H new ATOM 0 HD22 LEU A 38 76.224 8.889 0.046 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.495 7.310 -0.332 1.00 0.23 H new ATOM 247 N GLN A 39 79.482 4.458 0.930 1.00 0.23 N ATOM 248 CA GLN A 39 80.792 3.904 0.597 1.00 0.26 C ATOM 249 C GLN A 39 80.683 2.939 -0.580 1.00 0.24 C ATOM 250 O GLN A 39 81.487 2.981 -1.510 1.00 0.28 O ATOM 251 CB GLN A 39 81.384 3.176 1.806 1.00 0.27 C ATOM 252 CG GLN A 39 82.820 2.745 1.488 1.00 0.31 C ATOM 253 CD GLN A 39 83.466 2.061 2.693 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.904 2.043 3.790 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.630 1.488 2.552 1.00 1.10 N ATOM 0 H GLN A 39 79.150 4.244 1.870 1.00 0.23 H new ATOM 0 HA GLN A 39 81.449 4.728 0.318 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.373 3.829 2.679 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.777 2.305 2.053 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.819 2.065 0.636 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.410 3.615 1.200 1.00 0.31 H new ATOM 0 HE21 GLN A 39 85.098 1.501 1.646 1.00 1.10 H new ATOM 0 HE22 GLN A 39 85.071 1.027 3.348 1.00 1.10 H new ATOM 264 N GLU A 40 79.656 2.097 -0.557 1.00 0.21 N ATOM 265 CA GLU A 40 79.482 1.101 -1.608 1.00 0.21 C ATOM 266 C GLU A 40 79.246 1.764 -2.962 1.00 0.21 C ATOM 267 O GLU A 40 79.727 1.282 -3.990 1.00 0.23 O ATOM 268 CB GLU A 40 78.308 0.183 -1.264 1.00 0.18 C ATOM 269 CG GLU A 40 78.275 -0.978 -2.262 1.00 0.97 C ATOM 270 CD GLU A 40 77.084 -1.909 -2.025 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.301 -1.662 -1.119 1.00 1.63 O ATOM 272 OE2 GLU A 40 76.974 -2.873 -2.764 1.00 2.35 O ATOM 0 H GLU A 40 78.939 2.083 0.168 1.00 0.21 H new ATOM 0 HA GLU A 40 80.397 0.512 -1.674 1.00 0.21 H new ATOM 0 HB2 GLU A 40 78.412 -0.197 -0.248 1.00 0.18 H new ATOM 0 HB3 GLU A 40 77.371 0.739 -1.302 1.00 0.18 H new ATOM 0 HG2 GLU A 40 78.228 -0.582 -3.276 1.00 0.97 H new ATOM 0 HG3 GLU A 40 79.201 -1.548 -2.185 1.00 0.97 H new ATOM 279 N VAL A 41 78.469 2.843 -2.964 1.00 0.20 N ATOM 280 CA VAL A 41 78.236 3.599 -4.189 1.00 0.24 C ATOM 281 C VAL A 41 79.566 4.111 -4.742 1.00 0.28 C ATOM 282 O VAL A 41 79.844 3.976 -5.931 1.00 0.31 O ATOM 283 CB VAL A 41 77.285 4.771 -3.904 1.00 0.25 C ATOM 284 CG1 VAL A 41 77.041 5.590 -5.177 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.943 4.230 -3.404 1.00 0.22 C ATOM 0 H VAL A 41 77.994 3.211 -2.139 1.00 0.20 H new ATOM 0 HA VAL A 41 77.776 2.949 -4.933 1.00 0.24 H new ATOM 0 HB VAL A 41 77.742 5.410 -3.148 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.365 6.416 -4.955 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.989 5.986 -5.542 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.596 4.952 -5.940 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.268 5.062 -3.202 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.505 3.584 -4.165 1.00 0.22 H new ATOM 0 HG23 VAL A 41 76.099 3.659 -2.489 1.00 0.22 H new ATOM 295 N ASN A 42 80.394 4.672 -3.871 1.00 0.30 N ATOM 296 CA ASN A 42 81.711 5.152 -4.282 1.00 0.35 C ATOM 297 C ASN A 42 82.543 4.031 -4.910 1.00 0.36 C ATOM 298 O ASN A 42 83.345 4.278 -5.812 1.00 0.41 O ATOM 299 CB ASN A 42 82.443 5.744 -3.074 1.00 0.36 C ATOM 300 CG ASN A 42 81.691 6.971 -2.567 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.405 7.079 -1.297 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 81.345 7.854 -3.352 1.00 0.33 N flip ATOM 0 H ASN A 42 80.182 4.806 -2.882 1.00 0.30 H new ATOM 0 HA ASN A 42 81.574 5.925 -5.038 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.519 4.999 -2.282 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.461 6.018 -3.352 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.568 7.771 -4.344 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.836 8.669 -3.011 1.00 0.33 H new ATOM 309 N ASN A 43 82.352 2.803 -4.434 1.00 0.33 N ATOM 310 CA ASN A 43 83.049 1.643 -4.998 1.00 0.35 C ATOM 311 C ASN A 43 82.352 1.060 -6.239 1.00 0.33 C ATOM 312 O ASN A 43 82.764 0.012 -6.733 1.00 0.34 O ATOM 313 CB ASN A 43 83.177 0.548 -3.937 1.00 0.33 C ATOM 314 CG ASN A 43 84.021 1.035 -2.764 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.798 1.980 -2.900 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.914 0.438 -1.608 1.00 0.35 N ATOM 0 H ASN A 43 81.723 2.583 -3.662 1.00 0.33 H new ATOM 0 HA ASN A 43 84.031 1.996 -5.313 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.187 0.258 -3.584 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.632 -0.340 -4.376 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.474 0.755 -0.817 1.00 0.35 H new ATOM 0 HD22 ASN A 43 83.270 -0.345 -1.496 1.00 0.35 H new ATOM 323 N ASP A 44 81.301 1.714 -6.735 1.00 0.31 N ATOM 324 CA ASP A 44 80.575 1.252 -7.916 1.00 0.30 C ATOM 325 C ASP A 44 80.225 -0.236 -7.835 1.00 0.26 C ATOM 326 O ASP A 44 80.259 -0.948 -8.840 1.00 0.27 O ATOM 327 CB ASP A 44 81.411 1.528 -9.169 1.00 0.36 C ATOM 328 CG ASP A 44 80.575 1.272 -10.418 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.784 2.135 -10.764 1.00 0.68 O ATOM 330 OD2 ASP A 44 80.739 0.220 -11.013 1.00 0.74 O ATOM 0 H ASP A 44 80.931 2.575 -6.331 1.00 0.31 H new ATOM 0 HA ASP A 44 79.635 1.801 -7.966 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.763 2.560 -9.162 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.294 0.890 -9.175 1.00 0.36 H new ATOM 335 N GLN A 45 79.877 -0.702 -6.640 1.00 0.23 N ATOM 336 CA GLN A 45 79.419 -2.085 -6.476 1.00 0.22 C ATOM 337 C GLN A 45 77.894 -2.215 -6.592 1.00 0.17 C ATOM 338 O GLN A 45 77.384 -3.305 -6.859 1.00 0.17 O ATOM 339 CB GLN A 45 79.884 -2.635 -5.124 1.00 0.26 C ATOM 340 CG GLN A 45 81.415 -2.631 -5.055 1.00 0.32 C ATOM 341 CD GLN A 45 82.002 -3.522 -6.146 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.653 -4.698 -6.243 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.867 -3.025 -6.988 1.00 0.66 N ATOM 0 H GLN A 45 79.901 -0.155 -5.780 1.00 0.23 H new ATOM 0 HA GLN A 45 79.859 -2.667 -7.286 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.474 -2.030 -4.315 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.508 -3.649 -4.986 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.787 -1.613 -5.169 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.742 -2.982 -4.076 1.00 0.32 H new ATOM 0 HE21 GLN A 45 83.156 -2.050 -6.907 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.254 -3.612 -7.727 1.00 0.66 H new ATOM 352 N VAL A 46 77.163 -1.117 -6.392 1.00 0.16 N ATOM 353 CA VAL A 46 75.705 -1.156 -6.460 1.00 0.14 C ATOM 354 C VAL A 46 75.246 -1.157 -7.918 1.00 0.14 C ATOM 355 O VAL A 46 75.798 -0.439 -8.750 1.00 0.16 O ATOM 356 CB VAL A 46 75.104 0.051 -5.726 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.576 -0.061 -5.713 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.615 0.093 -4.281 1.00 0.18 C ATOM 0 H VAL A 46 77.554 -0.198 -6.184 1.00 0.16 H new ATOM 0 HA VAL A 46 75.360 -2.070 -5.977 1.00 0.14 H new ATOM 0 HB VAL A 46 75.403 0.962 -6.244 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.153 0.797 -5.191 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.204 -0.083 -6.737 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.283 -0.978 -5.201 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.184 0.952 -3.767 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.323 -0.822 -3.765 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.702 0.178 -4.282 1.00 0.18 H new ATOM 368 N ARG A 47 74.237 -1.970 -8.218 1.00 0.13 N ATOM 369 CA ARG A 47 73.721 -2.065 -9.582 1.00 0.15 C ATOM 370 C ARG A 47 72.384 -1.339 -9.710 1.00 0.15 C ATOM 371 O ARG A 47 72.178 -0.544 -10.628 1.00 0.17 O ATOM 372 CB ARG A 47 73.538 -3.539 -9.953 1.00 0.15 C ATOM 373 CG ARG A 47 73.133 -3.659 -11.424 1.00 0.17 C ATOM 374 CD ARG A 47 72.886 -5.129 -11.765 1.00 0.18 C ATOM 375 NE ARG A 47 72.611 -5.278 -13.196 1.00 0.21 N ATOM 376 CZ ARG A 47 71.396 -5.098 -13.739 1.00 1.11 C ATOM 377 NH1 ARG A 47 70.350 -4.772 -13.018 1.00 2.22 N ATOM 378 NH2 ARG A 47 71.252 -5.252 -15.026 1.00 1.07 N ATOM 0 H ARG A 47 73.763 -2.569 -7.542 1.00 0.13 H new ATOM 0 HA ARG A 47 74.436 -1.595 -10.258 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.464 -4.085 -9.776 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.775 -3.991 -9.319 1.00 0.15 H new ATOM 0 HG2 ARG A 47 72.233 -3.074 -11.614 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.917 -3.253 -12.063 1.00 0.17 H new ATOM 0 HD2 ARG A 47 73.757 -5.725 -11.491 1.00 0.18 H new ATOM 0 HD3 ARG A 47 72.045 -5.508 -11.184 1.00 0.18 H new ATOM 0 HE ARG A 47 73.383 -5.532 -13.812 1.00 0.21 H new ATOM 0 HH11 ARG A 47 70.444 -4.647 -12.010 1.00 2.22 H new ATOM 0 HH12 ARG A 47 69.442 -4.643 -13.465 1.00 2.22 H new ATOM 0 HH21 ARG A 47 72.055 -5.505 -15.602 1.00 1.07 H new ATOM 0 HH22 ARG A 47 70.337 -5.119 -15.456 1.00 1.07 H new ATOM 392 N GLU A 48 71.479 -1.623 -8.778 1.00 0.14 N ATOM 393 CA GLU A 48 70.130 -1.064 -8.831 1.00 0.14 C ATOM 394 C GLU A 48 69.703 -0.524 -7.469 1.00 0.13 C ATOM 395 O GLU A 48 69.988 -1.132 -6.439 1.00 0.18 O ATOM 396 CB GLU A 48 69.149 -2.153 -9.269 1.00 0.16 C ATOM 397 CG GLU A 48 67.758 -1.545 -9.479 1.00 0.17 C ATOM 398 CD GLU A 48 66.716 -2.610 -9.840 1.00 0.61 C ATOM 399 OE1 GLU A 48 67.052 -3.785 -9.894 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.579 -2.228 -10.062 1.00 0.59 O ATOM 0 H GLU A 48 71.653 -2.234 -7.980 1.00 0.14 H new ATOM 0 HA GLU A 48 70.128 -0.241 -9.545 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.496 -2.618 -10.192 1.00 0.16 H new ATOM 0 HB3 GLU A 48 69.103 -2.938 -8.514 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.448 -1.027 -8.572 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.804 -0.799 -10.272 1.00 0.17 H new ATOM 407 N ALA A 49 68.992 0.601 -7.475 1.00 0.12 N ATOM 408 CA ALA A 49 68.458 1.170 -6.239 1.00 0.13 C ATOM 409 C ALA A 49 66.999 1.590 -6.413 1.00 0.11 C ATOM 410 O ALA A 49 66.676 2.466 -7.218 1.00 0.12 O ATOM 411 CB ALA A 49 69.295 2.379 -5.818 1.00 0.18 C ATOM 0 H ALA A 49 68.773 1.134 -8.316 1.00 0.12 H new ATOM 0 HA ALA A 49 68.506 0.405 -5.464 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.891 2.798 -4.896 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.327 2.068 -5.654 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.264 3.134 -6.604 1.00 0.18 H new ATOM 417 N ARG A 50 66.115 0.927 -5.673 1.00 0.12 N ATOM 418 CA ARG A 50 64.703 1.300 -5.645 1.00 0.13 C ATOM 419 C ARG A 50 64.448 2.289 -4.511 1.00 0.16 C ATOM 420 O ARG A 50 64.956 2.107 -3.406 1.00 0.21 O ATOM 421 CB ARG A 50 63.844 0.054 -5.420 1.00 0.16 C ATOM 422 CG ARG A 50 63.986 -0.905 -6.603 1.00 0.16 C ATOM 423 CD ARG A 50 63.040 -2.090 -6.408 1.00 0.22 C ATOM 424 NE ARG A 50 63.304 -3.127 -7.411 1.00 1.33 N ATOM 425 CZ ARG A 50 62.961 -4.414 -7.251 1.00 2.05 C ATOM 426 NH1 ARG A 50 62.351 -4.847 -6.173 1.00 2.44 N ATOM 427 NH2 ARG A 50 63.242 -5.266 -8.199 1.00 2.82 N ATOM 0 H ARG A 50 66.351 0.128 -5.084 1.00 0.12 H new ATOM 0 HA ARG A 50 64.443 1.761 -6.598 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.148 -0.445 -4.500 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.799 0.340 -5.298 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.754 -0.389 -7.535 1.00 0.16 H new ATOM 0 HG3 ARG A 50 65.015 -1.255 -6.681 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.166 -2.503 -5.407 1.00 0.22 H new ATOM 0 HD3 ARG A 50 62.006 -1.754 -6.486 1.00 0.22 H new ATOM 0 HE ARG A 50 63.773 -2.855 -8.275 1.00 1.33 H new ATOM 0 HH11 ARG A 50 62.122 -4.197 -5.421 1.00 2.44 H new ATOM 0 HH12 ARG A 50 62.106 -5.833 -6.087 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.715 -4.950 -9.045 1.00 2.82 H new ATOM 0 HH22 ARG A 50 62.988 -6.248 -8.094 1.00 2.82 H new ATOM 441 N ILE A 51 63.616 3.297 -4.762 1.00 0.16 N ATOM 442 CA ILE A 51 63.296 4.296 -3.741 1.00 0.18 C ATOM 443 C ILE A 51 61.820 4.221 -3.349 1.00 0.13 C ATOM 444 O ILE A 51 60.935 4.328 -4.199 1.00 0.19 O ATOM 445 CB ILE A 51 63.621 5.700 -4.275 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.099 5.768 -4.678 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.346 6.757 -3.199 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.389 7.104 -5.364 1.00 0.56 C ATOM 0 H ILE A 51 63.152 3.445 -5.658 1.00 0.16 H new ATOM 0 HA ILE A 51 63.897 4.092 -2.855 1.00 0.18 H new ATOM 0 HB ILE A 51 62.990 5.898 -5.141 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.731 5.657 -3.797 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.340 4.944 -5.350 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.581 7.746 -3.592 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.295 6.720 -2.913 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.967 6.557 -2.325 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.440 7.147 -5.648 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.768 7.198 -6.255 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.165 7.921 -4.678 1.00 0.56 H new ATOM 460 N ASN A 52 61.573 4.091 -2.049 1.00 0.17 N ATOM 461 CA ASN A 52 60.217 4.117 -1.516 1.00 0.18 C ATOM 462 C ASN A 52 60.202 4.897 -0.205 1.00 0.16 C ATOM 463 O ASN A 52 60.540 4.364 0.853 1.00 0.16 O ATOM 464 CB ASN A 52 59.718 2.692 -1.272 1.00 0.25 C ATOM 465 CG ASN A 52 58.214 2.699 -1.020 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.436 3.040 -1.911 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.756 2.340 0.149 1.00 0.76 N ATOM 0 H ASN A 52 62.299 3.966 -1.343 1.00 0.17 H new ATOM 0 HA ASN A 52 59.560 4.602 -2.238 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.947 2.066 -2.134 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.236 2.259 -0.416 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.751 2.342 0.326 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.403 2.058 0.885 1.00 0.76 H new ATOM 474 N GLY A 53 59.847 6.175 -0.284 1.00 0.17 N ATOM 475 CA GLY A 53 59.827 7.022 0.904 1.00 0.19 C ATOM 476 C GLY A 53 61.221 7.134 1.514 1.00 0.19 C ATOM 477 O GLY A 53 62.196 7.407 0.814 1.00 0.21 O ATOM 0 H GLY A 53 59.572 6.643 -1.147 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.459 8.014 0.642 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.136 6.609 1.639 1.00 0.19 H new ATOM 481 N ARG A 54 61.302 6.917 2.822 1.00 0.19 N ATOM 482 CA ARG A 54 62.577 6.997 3.534 1.00 0.20 C ATOM 483 C ARG A 54 63.475 5.780 3.274 1.00 0.20 C ATOM 484 O ARG A 54 64.680 5.845 3.520 1.00 0.21 O ATOM 485 CB ARG A 54 62.326 7.127 5.039 1.00 0.22 C ATOM 486 CG ARG A 54 63.629 7.481 5.760 1.00 0.24 C ATOM 487 CD ARG A 54 63.349 7.679 7.249 1.00 0.27 C ATOM 488 NE ARG A 54 63.011 6.394 7.869 1.00 0.25 N ATOM 489 CZ ARG A 54 62.209 6.274 8.938 1.00 0.38 C ATOM 490 NH1 ARG A 54 61.678 7.314 9.535 1.00 0.62 N ATOM 491 NH2 ARG A 54 61.953 5.082 9.405 1.00 0.41 N ATOM 0 H ARG A 54 60.503 6.685 3.412 1.00 0.19 H new ATOM 0 HA ARG A 54 63.097 7.878 3.157 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.577 7.897 5.226 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.927 6.192 5.431 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.362 6.687 5.619 1.00 0.24 H new ATOM 0 HG3 ARG A 54 64.057 8.389 5.336 1.00 0.24 H new ATOM 0 HD2 ARG A 54 64.223 8.110 7.738 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.529 8.384 7.383 1.00 0.27 H new ATOM 0 HE ARG A 54 63.407 5.545 7.466 1.00 0.25 H new ATOM 0 HH11 ARG A 54 61.870 8.254 9.189 1.00 0.62 H new ATOM 0 HH12 ARG A 54 61.073 7.183 10.346 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.361 4.261 8.958 1.00 0.41 H new ATOM 0 HH22 ARG A 54 61.345 4.972 10.217 1.00 0.41 H new ATOM 505 N GLU A 55 62.904 4.669 2.804 1.00 0.21 N ATOM 506 CA GLU A 55 63.663 3.429 2.681 1.00 0.23 C ATOM 507 C GLU A 55 64.095 3.187 1.240 1.00 0.21 C ATOM 508 O GLU A 55 63.351 3.460 0.301 1.00 0.23 O ATOM 509 CB GLU A 55 62.805 2.256 3.155 1.00 0.25 C ATOM 510 CG GLU A 55 62.436 2.457 4.630 1.00 0.93 C ATOM 511 CD GLU A 55 61.646 1.268 5.187 1.00 1.83 C ATOM 512 OE1 GLU A 55 61.233 0.412 4.418 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.462 1.232 6.392 1.00 2.44 O ATOM 0 H GLU A 55 61.931 4.605 2.506 1.00 0.21 H new ATOM 0 HA GLU A 55 64.557 3.514 3.299 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.902 2.184 2.549 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.348 1.320 3.029 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.344 2.596 5.216 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.846 3.367 4.736 1.00 0.93 H new ATOM 520 N ILE A 56 65.313 2.684 1.075 1.00 0.18 N ATOM 521 CA ILE A 56 65.808 2.285 -0.239 1.00 0.17 C ATOM 522 C ILE A 56 66.068 0.783 -0.240 1.00 0.15 C ATOM 523 O ILE A 56 66.688 0.258 0.683 1.00 0.13 O ATOM 524 CB ILE A 56 67.111 3.024 -0.568 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.895 4.537 -0.474 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.559 2.674 -1.991 1.00 0.18 C ATOM 527 CD1 ILE A 56 68.237 5.258 -0.625 1.00 0.22 C ATOM 0 H ILE A 56 65.978 2.542 1.836 1.00 0.18 H new ATOM 0 HA ILE A 56 65.060 2.538 -0.991 1.00 0.17 H new ATOM 0 HB ILE A 56 67.876 2.720 0.147 1.00 0.18 H new ATOM 0 HG12 ILE A 56 66.205 4.865 -1.252 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.440 4.791 0.484 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.485 3.201 -2.221 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.725 1.599 -2.066 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.786 2.972 -2.699 1.00 0.18 H new ATOM 0 HD11 ILE A 56 68.081 6.335 -0.558 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.913 4.939 0.169 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.674 5.014 -1.593 1.00 0.22 H new ATOM 539 N ASN A 57 65.599 0.094 -1.275 1.00 0.16 N ATOM 540 CA ASN A 57 65.890 -1.328 -1.427 1.00 0.16 C ATOM 541 C ASN A 57 66.943 -1.492 -2.514 1.00 0.15 C ATOM 542 O ASN A 57 66.769 -1.001 -3.625 1.00 0.17 O ATOM 543 CB ASN A 57 64.619 -2.090 -1.812 1.00 0.19 C ATOM 544 CG ASN A 57 63.551 -1.901 -0.740 1.00 0.24 C ATOM 545 OD1 ASN A 57 63.870 -2.035 0.518 1.00 1.23 O flip ATOM 546 ND2 ASN A 57 62.394 -1.625 -1.058 1.00 0.96 N flip ATOM 0 H ASN A 57 65.021 0.492 -2.015 1.00 0.16 H new ATOM 0 HA ASN A 57 66.260 -1.732 -0.484 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.248 -1.733 -2.773 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.843 -3.150 -1.931 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.147 -1.521 -2.042 1.00 0.96 H new ATOM 0 HD22 ASN A 57 61.683 -1.501 -0.337 1.00 0.96 H new ATOM 553 N VAL A 58 68.034 -2.183 -2.203 1.00 0.14 N ATOM 554 CA VAL A 58 69.208 -2.170 -3.079 1.00 0.13 C ATOM 555 C VAL A 58 69.596 -3.583 -3.509 1.00 0.11 C ATOM 556 O VAL A 58 69.560 -4.519 -2.711 1.00 0.10 O ATOM 557 CB VAL A 58 70.395 -1.525 -2.351 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.580 -1.380 -3.314 1.00 0.15 C ATOM 559 CG2 VAL A 58 70.014 -0.138 -1.811 1.00 0.16 C ATOM 0 H VAL A 58 68.134 -2.753 -1.363 1.00 0.14 H new ATOM 0 HA VAL A 58 68.954 -1.592 -3.968 1.00 0.13 H new ATOM 0 HB VAL A 58 70.672 -2.167 -1.515 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.420 -0.922 -2.791 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.874 -2.364 -3.680 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.290 -0.752 -4.156 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.870 0.301 -1.299 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.717 0.506 -2.639 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.184 -0.235 -1.112 1.00 0.16 H new ATOM 569 N THR A 59 69.989 -3.711 -4.774 1.00 0.12 N ATOM 570 CA THR A 59 70.531 -4.964 -5.286 1.00 0.12 C ATOM 571 C THR A 59 71.967 -4.751 -5.762 1.00 0.14 C ATOM 572 O THR A 59 72.246 -3.837 -6.539 1.00 0.15 O ATOM 573 CB THR A 59 69.672 -5.465 -6.451 1.00 0.15 C ATOM 574 OG1 THR A 59 68.322 -5.584 -6.022 1.00 0.15 O ATOM 575 CG2 THR A 59 70.180 -6.830 -6.925 1.00 0.17 C ATOM 0 H THR A 59 69.942 -2.960 -5.463 1.00 0.12 H new ATOM 0 HA THR A 59 70.523 -5.707 -4.488 1.00 0.12 H new ATOM 0 HB THR A 59 69.735 -4.755 -7.276 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.769 -5.903 -6.766 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.564 -7.180 -7.754 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.215 -6.738 -7.255 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.123 -7.545 -6.104 1.00 0.17 H new ATOM 583 N LYS A 60 72.878 -5.587 -5.277 1.00 0.15 N ATOM 584 CA LYS A 60 74.275 -5.503 -5.684 1.00 0.20 C ATOM 585 C LYS A 60 74.509 -6.289 -6.968 1.00 0.24 C ATOM 586 O LYS A 60 73.752 -7.205 -7.288 1.00 0.24 O ATOM 587 CB LYS A 60 75.171 -6.078 -4.587 1.00 0.21 C ATOM 588 CG LYS A 60 75.051 -5.226 -3.324 1.00 0.87 C ATOM 589 CD LYS A 60 76.043 -5.739 -2.277 1.00 0.89 C ATOM 590 CE LYS A 60 75.853 -4.976 -0.965 1.00 1.70 C ATOM 591 NZ LYS A 60 77.078 -5.115 -0.128 1.00 1.91 N ATOM 0 H LYS A 60 72.676 -6.327 -4.605 1.00 0.15 H new ATOM 0 HA LYS A 60 74.517 -4.454 -5.854 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.884 -7.107 -4.372 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.207 -6.100 -4.925 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.255 -4.181 -3.555 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.034 -5.273 -2.934 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.893 -6.806 -2.113 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.064 -5.612 -2.637 1.00 0.89 H new ATOM 0 HE2 LYS A 60 75.657 -3.923 -1.169 1.00 1.70 H new ATOM 0 HE3 LYS A 60 74.987 -5.364 -0.428 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 76.949 -4.596 0.764 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.246 -6.121 0.077 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 77.895 -4.725 -0.640 1.00 1.91 H new ATOM 605 N LYS A 61 75.577 -5.954 -7.685 1.00 0.31 N ATOM 606 CA LYS A 61 75.926 -6.702 -8.891 1.00 0.36 C ATOM 607 C LYS A 61 76.057 -8.209 -8.615 1.00 0.33 C ATOM 608 O LYS A 61 75.851 -9.025 -9.514 1.00 0.35 O ATOM 609 CB LYS A 61 77.219 -6.139 -9.504 1.00 0.46 C ATOM 610 CG LYS A 61 78.434 -6.444 -8.618 1.00 1.13 C ATOM 611 CD LYS A 61 79.672 -5.765 -9.206 1.00 1.08 C ATOM 612 CE LYS A 61 80.929 -6.330 -8.540 1.00 2.17 C ATOM 613 NZ LYS A 61 82.075 -5.407 -8.780 1.00 2.43 N ATOM 0 H LYS A 61 76.207 -5.184 -7.459 1.00 0.31 H new ATOM 0 HA LYS A 61 75.114 -6.581 -9.608 1.00 0.36 H new ATOM 0 HB2 LYS A 61 77.371 -6.568 -10.494 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.123 -5.061 -9.635 1.00 0.46 H new ATOM 0 HG2 LYS A 61 78.257 -6.088 -7.603 1.00 1.13 H new ATOM 0 HG3 LYS A 61 78.591 -7.521 -8.555 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.713 -5.929 -10.283 1.00 1.08 H new ATOM 0 HD3 LYS A 61 79.618 -4.688 -9.050 1.00 1.08 H new ATOM 0 HE2 LYS A 61 80.763 -6.451 -7.469 1.00 2.17 H new ATOM 0 HE3 LYS A 61 81.154 -7.318 -8.941 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 82.756 -5.859 -9.423 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 81.727 -4.526 -9.209 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 82.542 -5.191 -7.876 1.00 2.43 H new ATOM 627 N ASP A 62 76.396 -8.575 -7.378 1.00 0.29 N ATOM 628 CA ASP A 62 76.600 -9.980 -7.024 1.00 0.30 C ATOM 629 C ASP A 62 75.298 -10.702 -6.648 1.00 0.28 C ATOM 630 O ASP A 62 75.340 -11.792 -6.077 1.00 0.30 O ATOM 631 CB ASP A 62 77.582 -10.062 -5.852 1.00 0.32 C ATOM 632 CG ASP A 62 78.025 -11.505 -5.633 1.00 0.40 C ATOM 633 OD1 ASP A 62 78.926 -11.940 -6.332 1.00 0.81 O ATOM 634 OD2 ASP A 62 77.458 -12.155 -4.770 1.00 1.11 O ATOM 0 H ASP A 62 76.535 -7.921 -6.608 1.00 0.29 H new ATOM 0 HA ASP A 62 76.997 -10.481 -7.907 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.450 -9.434 -6.052 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.112 -9.677 -4.947 1.00 0.32 H new ATOM 639 N SER A 63 74.141 -10.110 -6.961 1.00 0.26 N ATOM 640 CA SER A 63 72.836 -10.726 -6.685 1.00 0.28 C ATOM 641 C SER A 63 72.464 -10.726 -5.196 1.00 0.24 C ATOM 642 O SER A 63 71.358 -11.144 -4.848 1.00 0.26 O ATOM 643 CB SER A 63 72.781 -12.161 -7.219 1.00 0.36 C ATOM 644 OG SER A 63 71.424 -12.570 -7.316 1.00 1.09 O ATOM 0 H SER A 63 74.081 -9.196 -7.410 1.00 0.26 H new ATOM 0 HA SER A 63 72.105 -10.106 -7.205 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.261 -12.217 -8.196 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.329 -12.830 -6.556 1.00 0.36 H new ATOM 0 HG SER A 63 70.898 -12.128 -6.617 1.00 1.09 H new ATOM 650 N ASN A 64 73.360 -10.272 -4.317 1.00 0.20 N ATOM 651 CA ASN A 64 73.035 -10.167 -2.897 1.00 0.18 C ATOM 652 C ASN A 64 72.133 -8.959 -2.659 1.00 0.15 C ATOM 653 O ASN A 64 72.347 -7.898 -3.243 1.00 0.14 O ATOM 654 CB ASN A 64 74.320 -10.019 -2.077 1.00 0.19 C ATOM 655 CG ASN A 64 75.183 -11.271 -2.209 1.00 0.24 C ATOM 656 OD1 ASN A 64 74.686 -12.341 -2.561 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.459 -11.201 -1.941 1.00 0.87 N ATOM 0 H ASN A 64 74.305 -9.975 -4.561 1.00 0.20 H new ATOM 0 HA ASN A 64 72.513 -11.072 -2.586 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.878 -9.147 -2.418 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.073 -9.849 -1.029 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.044 -12.033 -2.023 1.00 0.87 H new ATOM 0 HD22 ASN A 64 76.871 -10.315 -1.649 1.00 0.87 H new ATOM 664 N ARG A 65 71.117 -9.119 -1.812 1.00 0.15 N ATOM 665 CA ARG A 65 70.160 -8.040 -1.570 1.00 0.14 C ATOM 666 C ARG A 65 70.265 -7.493 -0.147 1.00 0.12 C ATOM 667 O ARG A 65 70.551 -8.221 0.806 1.00 0.14 O ATOM 668 CB ARG A 65 68.739 -8.554 -1.805 1.00 0.18 C ATOM 669 CG ARG A 65 68.579 -8.960 -3.271 1.00 0.21 C ATOM 670 CD ARG A 65 67.129 -9.369 -3.535 1.00 0.51 C ATOM 671 NE ARG A 65 67.002 -9.950 -4.875 1.00 1.47 N ATOM 672 CZ ARG A 65 67.543 -11.127 -5.225 1.00 2.00 C ATOM 673 NH1 ARG A 65 68.234 -11.858 -4.384 1.00 2.52 N ATOM 674 NH2 ARG A 65 67.376 -11.559 -6.445 1.00 2.51 N ATOM 0 H ARG A 65 70.936 -9.975 -1.287 1.00 0.15 H new ATOM 0 HA ARG A 65 70.393 -7.231 -2.262 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.537 -9.407 -1.156 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.014 -7.781 -1.550 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.858 -8.131 -3.921 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.249 -9.787 -3.505 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.805 -10.091 -2.786 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.476 -8.501 -3.444 1.00 0.51 H new ATOM 0 HE ARG A 65 66.475 -9.432 -5.578 1.00 1.47 H new ATOM 0 HH11 ARG A 65 68.376 -11.537 -3.426 1.00 2.52 H new ATOM 0 HH12 ARG A 65 68.630 -12.748 -4.687 1.00 2.52 H new ATOM 0 HH21 ARG A 65 66.842 -11.004 -7.114 1.00 2.51 H new ATOM 0 HH22 ARG A 65 67.780 -12.451 -6.730 1.00 2.51 H new ATOM 688 N TYR A 66 70.004 -6.198 -0.009 1.00 0.10 N ATOM 689 CA TYR A 66 69.992 -5.570 1.306 1.00 0.10 C ATOM 690 C TYR A 66 69.043 -4.373 1.333 1.00 0.09 C ATOM 691 O TYR A 66 68.630 -3.870 0.290 1.00 0.10 O ATOM 692 CB TYR A 66 71.409 -5.142 1.706 1.00 0.10 C ATOM 693 CG TYR A 66 71.958 -3.956 0.945 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.745 -2.657 1.425 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.699 -4.154 -0.226 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.274 -1.559 0.737 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.225 -3.056 -0.916 1.00 0.15 C ATOM 698 CZ TYR A 66 73.014 -1.758 -0.434 1.00 0.15 C ATOM 699 OH TYR A 66 73.537 -0.678 -1.111 1.00 0.19 O ATOM 0 H TYR A 66 69.800 -5.568 -0.784 1.00 0.10 H new ATOM 0 HA TYR A 66 69.631 -6.302 2.029 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.414 -4.906 2.770 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.081 -5.988 1.564 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.172 -2.503 2.327 1.00 0.09 H new ATOM 0 HD2 TYR A 66 72.865 -5.155 -0.597 1.00 0.12 H new ATOM 0 HE1 TYR A 66 72.111 -0.558 1.110 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.794 -3.210 -1.821 1.00 0.15 H new ATOM 0 HH TYR A 66 72.850 0.015 -1.201 1.00 0.19 H new ATOM 709 N THR A 67 68.706 -3.925 2.537 1.00 0.09 N ATOM 710 CA THR A 67 67.825 -2.774 2.711 1.00 0.10 C ATOM 711 C THR A 67 68.510 -1.721 3.576 1.00 0.09 C ATOM 712 O THR A 67 69.125 -2.043 4.593 1.00 0.10 O ATOM 713 CB THR A 67 66.518 -3.213 3.374 1.00 0.12 C ATOM 714 OG1 THR A 67 65.938 -4.268 2.619 1.00 0.14 O ATOM 715 CG2 THR A 67 65.548 -2.032 3.429 1.00 0.14 C ATOM 0 H THR A 67 69.030 -4.342 3.410 1.00 0.09 H new ATOM 0 HA THR A 67 67.605 -2.347 1.733 1.00 0.10 H new ATOM 0 HB THR A 67 66.723 -3.559 4.387 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.101 -4.552 3.043 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.618 -2.347 3.902 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.993 -1.222 4.007 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.341 -1.684 2.417 1.00 0.14 H new ATOM 723 N THR A 68 68.399 -0.458 3.174 1.00 0.09 N ATOM 724 CA THR A 68 69.039 0.630 3.920 1.00 0.09 C ATOM 725 C THR A 68 68.048 1.751 4.229 1.00 0.11 C ATOM 726 O THR A 68 67.154 2.038 3.435 1.00 0.14 O ATOM 727 CB THR A 68 70.228 1.176 3.119 1.00 0.10 C ATOM 728 OG1 THR A 68 70.901 2.161 3.887 1.00 0.11 O ATOM 729 CG2 THR A 68 69.752 1.786 1.797 1.00 0.12 C ATOM 0 H THR A 68 67.880 -0.161 2.348 1.00 0.09 H new ATOM 0 HA THR A 68 69.395 0.231 4.870 1.00 0.09 H new ATOM 0 HB THR A 68 70.909 0.355 2.896 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.167 1.778 4.749 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.609 2.168 1.243 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.248 1.022 1.205 1.00 0.12 H new ATOM 0 HG23 THR A 68 69.059 2.602 2.002 1.00 0.12 H new ATOM 737 N TYR A 69 68.224 2.385 5.385 1.00 0.09 N ATOM 738 CA TYR A 69 67.362 3.496 5.781 1.00 0.10 C ATOM 739 C TYR A 69 68.092 4.823 5.606 1.00 0.10 C ATOM 740 O TYR A 69 69.291 4.913 5.872 1.00 0.09 O ATOM 741 CB TYR A 69 66.955 3.341 7.248 1.00 0.12 C ATOM 742 CG TYR A 69 66.245 2.043 7.548 1.00 0.16 C ATOM 743 CD1 TYR A 69 66.982 0.915 7.927 1.00 0.26 C ATOM 744 CD2 TYR A 69 64.851 1.969 7.454 1.00 0.16 C ATOM 745 CE1 TYR A 69 66.324 -0.288 8.213 1.00 0.30 C ATOM 746 CE2 TYR A 69 64.193 0.765 7.739 1.00 0.20 C ATOM 747 CZ TYR A 69 64.930 -0.363 8.118 1.00 0.24 C ATOM 748 OH TYR A 69 64.282 -1.548 8.400 1.00 0.29 O ATOM 0 H TYR A 69 68.951 2.151 6.061 1.00 0.09 H new ATOM 0 HA TYR A 69 66.475 3.487 5.148 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.846 3.410 7.872 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.306 4.172 7.525 1.00 0.12 H new ATOM 0 HD1 TYR A 69 68.058 0.972 7.999 1.00 0.26 H new ATOM 0 HD2 TYR A 69 64.282 2.839 7.162 1.00 0.16 H new ATOM 0 HE1 TYR A 69 66.893 -1.158 8.507 1.00 0.30 H new ATOM 0 HE2 TYR A 69 63.117 0.707 7.666 1.00 0.20 H new ATOM 0 HH TYR A 69 63.316 -1.428 8.287 1.00 0.29 H new ATOM 758 N ILE A 70 67.373 5.853 5.163 1.00 0.12 N ATOM 759 CA ILE A 70 67.976 7.178 5.021 1.00 0.13 C ATOM 760 C ILE A 70 67.586 8.056 6.218 1.00 0.13 C ATOM 761 O ILE A 70 66.446 8.521 6.266 1.00 0.16 O ATOM 762 CB ILE A 70 67.485 7.883 3.747 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.549 6.958 2.524 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.380 9.095 3.480 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.852 7.629 1.336 1.00 0.34 C ATOM 0 H ILE A 70 66.389 5.799 4.900 1.00 0.12 H new ATOM 0 HA ILE A 70 69.056 7.041 4.969 1.00 0.13 H new ATOM 0 HB ILE A 70 66.447 8.178 3.903 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.587 6.740 2.274 1.00 0.18 H new ATOM 0 HG13 ILE A 70 67.069 6.006 2.750 1.00 0.18 H new ATOM 0 HG21 ILE A 70 68.042 9.605 2.578 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.326 9.780 4.326 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.410 8.764 3.346 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.898 6.971 0.468 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.810 7.824 1.588 1.00 0.34 H new ATOM 0 HD13 ILE A 70 67.352 8.570 1.105 1.00 0.34 H new ATOM 777 N PRO A 71 68.462 8.301 7.173 1.00 0.13 N ATOM 778 CA PRO A 71 68.113 9.167 8.343 1.00 0.14 C ATOM 779 C PRO A 71 67.430 10.471 7.931 1.00 0.14 C ATOM 780 O PRO A 71 66.468 10.901 8.567 1.00 0.14 O ATOM 781 CB PRO A 71 69.462 9.451 9.005 1.00 0.16 C ATOM 782 CG PRO A 71 70.321 8.282 8.664 1.00 0.18 C ATOM 783 CD PRO A 71 69.823 7.745 7.322 1.00 0.16 C ATOM 0 HA PRO A 71 67.399 8.675 9.004 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.895 10.379 8.633 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.355 9.559 10.084 1.00 0.16 H new ATOM 0 HG2 PRO A 71 71.368 8.578 8.598 1.00 0.18 H new ATOM 0 HG3 PRO A 71 70.255 7.515 9.436 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.471 8.061 6.505 1.00 0.16 H new ATOM 0 HD3 PRO A 71 69.808 6.655 7.313 1.00 0.16 H new ATOM 791 N VAL A 72 67.926 11.095 6.868 1.00 0.16 N ATOM 792 CA VAL A 72 67.305 12.305 6.340 1.00 0.19 C ATOM 793 C VAL A 72 67.307 12.264 4.813 1.00 0.21 C ATOM 794 O VAL A 72 68.284 11.831 4.201 1.00 0.30 O ATOM 795 CB VAL A 72 68.049 13.544 6.856 1.00 0.20 C ATOM 796 CG1 VAL A 72 69.501 13.531 6.368 1.00 1.34 C ATOM 797 CG2 VAL A 72 67.354 14.812 6.353 1.00 1.40 C ATOM 0 H VAL A 72 68.752 10.785 6.357 1.00 0.16 H new ATOM 0 HA VAL A 72 66.271 12.360 6.682 1.00 0.19 H new ATOM 0 HB VAL A 72 68.039 13.530 7.946 1.00 0.20 H new ATOM 0 HG11 VAL A 72 70.018 14.415 6.741 1.00 1.34 H new ATOM 0 HG12 VAL A 72 70.001 12.636 6.737 1.00 1.34 H new ATOM 0 HG13 VAL A 72 69.519 13.533 5.278 1.00 1.34 H new ATOM 0 HG21 VAL A 72 67.886 15.689 6.722 1.00 1.40 H new ATOM 0 HG22 VAL A 72 67.354 14.819 5.263 1.00 1.40 H new ATOM 0 HG23 VAL A 72 66.326 14.832 6.715 1.00 1.40 H new ATOM 807 N GLN A 73 66.222 12.733 4.203 1.00 0.34 N ATOM 808 CA GLN A 73 66.103 12.681 2.749 1.00 0.41 C ATOM 809 C GLN A 73 67.257 13.432 2.092 1.00 0.28 C ATOM 810 O GLN A 73 67.567 14.564 2.465 1.00 0.37 O ATOM 811 CB GLN A 73 64.773 13.294 2.307 1.00 0.66 C ATOM 812 CG GLN A 73 64.592 13.091 0.800 1.00 1.37 C ATOM 813 CD GLN A 73 63.244 13.638 0.331 1.00 1.56 C ATOM 814 OE1 GLN A 73 62.399 14.025 1.141 1.00 1.56 O ATOM 815 NE2 GLN A 73 62.990 13.694 -0.948 1.00 2.32 N ATOM 0 H GLN A 73 65.424 13.147 4.684 1.00 0.34 H new ATOM 0 HA GLN A 73 66.138 11.637 2.438 1.00 0.41 H new ATOM 0 HB2 GLN A 73 63.949 12.830 2.849 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.753 14.357 2.546 1.00 0.66 H new ATOM 0 HG2 GLN A 73 65.398 13.591 0.263 1.00 1.37 H new ATOM 0 HG3 GLN A 73 64.660 12.030 0.562 1.00 1.37 H new ATOM 0 HE21 GLN A 73 63.687 13.375 -1.621 1.00 2.32 H new ATOM 0 HE22 GLN A 73 62.095 14.057 -1.275 1.00 2.32 H new ATOM 824 N ASP A 74 67.887 12.792 1.110 1.00 0.27 N ATOM 825 CA ASP A 74 69.022 13.391 0.413 1.00 0.39 C ATOM 826 C ASP A 74 68.702 13.554 -1.078 1.00 0.34 C ATOM 827 O ASP A 74 68.957 12.638 -1.862 1.00 0.32 O ATOM 828 CB ASP A 74 70.245 12.485 0.594 1.00 0.60 C ATOM 829 CG ASP A 74 71.527 13.310 0.576 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.707 14.072 -0.359 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.308 13.167 1.503 1.00 1.61 O ATOM 0 H ASP A 74 67.632 11.861 0.780 1.00 0.27 H new ATOM 0 HA ASP A 74 69.229 14.377 0.828 1.00 0.39 H new ATOM 0 HB2 ASP A 74 70.167 11.943 1.537 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.274 11.740 -0.201 1.00 0.60 H new ATOM 836 N PRO A 75 68.142 14.672 -1.495 1.00 0.36 N ATOM 837 CA PRO A 75 67.809 14.888 -2.941 1.00 0.36 C ATOM 838 C PRO A 75 69.034 14.782 -3.848 1.00 0.29 C ATOM 839 O PRO A 75 68.920 14.413 -5.017 1.00 0.30 O ATOM 840 CB PRO A 75 67.228 16.306 -2.985 1.00 0.47 C ATOM 841 CG PRO A 75 66.752 16.564 -1.598 1.00 0.53 C ATOM 842 CD PRO A 75 67.750 15.849 -0.694 1.00 0.45 C ATOM 0 HA PRO A 75 67.119 14.127 -3.307 1.00 0.36 H new ATOM 0 HB2 PRO A 75 67.982 17.033 -3.286 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.411 16.377 -3.703 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.722 17.632 -1.384 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.742 16.181 -1.450 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.607 16.481 -0.460 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.299 15.559 0.255 1.00 0.45 H new ATOM 850 N LYS A 76 70.201 15.110 -3.305 1.00 0.26 N ATOM 851 CA LYS A 76 71.443 15.042 -4.074 1.00 0.26 C ATOM 852 C LYS A 76 71.744 13.612 -4.534 1.00 0.22 C ATOM 853 O LYS A 76 72.320 13.406 -5.603 1.00 0.22 O ATOM 854 CB LYS A 76 72.607 15.572 -3.233 1.00 0.28 C ATOM 855 CG LYS A 76 73.873 15.648 -4.089 1.00 0.36 C ATOM 856 CD LYS A 76 75.050 16.093 -3.220 1.00 0.82 C ATOM 857 CE LYS A 76 76.283 16.313 -4.101 1.00 0.97 C ATOM 858 NZ LYS A 76 76.705 15.013 -4.694 1.00 1.84 N ATOM 0 H LYS A 76 70.316 15.424 -2.341 1.00 0.26 H new ATOM 0 HA LYS A 76 71.320 15.662 -4.962 1.00 0.26 H new ATOM 0 HB2 LYS A 76 72.363 16.559 -2.839 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.775 14.920 -2.376 1.00 0.28 H new ATOM 0 HG2 LYS A 76 74.083 14.675 -4.534 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.728 16.350 -4.910 1.00 0.36 H new ATOM 0 HD2 LYS A 76 74.798 17.013 -2.692 1.00 0.82 H new ATOM 0 HD3 LYS A 76 75.262 15.339 -2.462 1.00 0.82 H new ATOM 0 HE2 LYS A 76 76.056 17.029 -4.891 1.00 0.97 H new ATOM 0 HE3 LYS A 76 77.095 16.737 -3.510 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 77.654 15.112 -5.107 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 76.724 14.283 -3.953 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 76.032 14.735 -5.436 1.00 1.84 H new ATOM 872 N LEU A 77 71.345 12.626 -3.735 1.00 0.20 N ATOM 873 CA LEU A 77 71.662 11.236 -4.043 1.00 0.20 C ATOM 874 C LEU A 77 71.131 10.847 -5.420 1.00 0.19 C ATOM 875 O LEU A 77 71.792 10.121 -6.160 1.00 0.19 O ATOM 876 CB LEU A 77 71.057 10.317 -2.978 1.00 0.23 C ATOM 877 CG LEU A 77 71.514 8.876 -3.217 1.00 0.25 C ATOM 878 CD1 LEU A 77 73.002 8.748 -2.884 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.711 7.934 -2.318 1.00 0.27 C ATOM 0 H LEU A 77 70.808 12.762 -2.879 1.00 0.20 H new ATOM 0 HA LEU A 77 72.746 11.125 -4.048 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.363 10.645 -1.985 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.969 10.373 -3.011 1.00 0.23 H new ATOM 0 HG LEU A 77 71.352 8.613 -4.262 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.326 7.721 -3.055 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.577 9.420 -3.521 1.00 0.26 H new ATOM 0 HD13 LEU A 77 73.165 9.011 -1.839 1.00 0.26 H new ATOM 0 HD21 LEU A 77 71.034 6.907 -2.486 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.875 8.200 -1.274 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.650 8.023 -2.553 1.00 0.27 H new ATOM 891 N LEU A 78 69.953 11.354 -5.774 1.00 0.20 N ATOM 892 CA LEU A 78 69.340 10.998 -7.049 1.00 0.24 C ATOM 893 C LEU A 78 70.263 11.375 -8.203 1.00 0.21 C ATOM 894 O LEU A 78 70.550 10.562 -9.082 1.00 0.22 O ATOM 895 CB LEU A 78 68.001 11.724 -7.212 1.00 0.31 C ATOM 896 CG LEU A 78 67.060 11.362 -6.061 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.766 12.167 -6.194 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.730 9.867 -6.111 1.00 0.47 C ATOM 0 H LEU A 78 69.411 12.004 -5.205 1.00 0.20 H new ATOM 0 HA LEU A 78 69.171 9.921 -7.061 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.164 12.802 -7.233 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.545 11.452 -8.164 1.00 0.31 H new ATOM 0 HG LEU A 78 67.545 11.594 -5.113 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.093 11.912 -5.376 1.00 0.45 H new ATOM 0 HD12 LEU A 78 65.995 13.232 -6.157 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.287 11.932 -7.144 1.00 0.45 H new ATOM 0 HD21 LEU A 78 66.060 9.615 -5.289 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.246 9.633 -7.059 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.649 9.288 -6.020 1.00 0.47 H new ATOM 910 N ASP A 79 70.771 12.601 -8.163 1.00 0.20 N ATOM 911 CA ASP A 79 71.629 13.091 -9.235 1.00 0.23 C ATOM 912 C ASP A 79 72.889 12.242 -9.352 1.00 0.22 C ATOM 913 O ASP A 79 73.330 11.923 -10.456 1.00 0.25 O ATOM 914 CB ASP A 79 72.012 14.552 -8.978 1.00 0.24 C ATOM 915 CG ASP A 79 70.778 15.453 -9.012 1.00 0.87 C ATOM 916 OD1 ASP A 79 69.817 15.105 -9.682 1.00 1.83 O ATOM 917 OD2 ASP A 79 70.813 16.486 -8.364 1.00 0.84 O ATOM 0 H ASP A 79 70.606 13.268 -7.409 1.00 0.20 H new ATOM 0 HA ASP A 79 71.076 13.023 -10.172 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.504 14.638 -8.009 1.00 0.24 H new ATOM 0 HB3 ASP A 79 72.729 14.882 -9.730 1.00 0.24 H new ATOM 922 N ASN A 80 73.456 11.859 -8.211 1.00 0.20 N ATOM 923 CA ASN A 80 74.682 11.068 -8.219 1.00 0.22 C ATOM 924 C ASN A 80 74.471 9.740 -8.945 1.00 0.23 C ATOM 925 O ASN A 80 75.237 9.385 -9.843 1.00 0.26 O ATOM 926 CB ASN A 80 75.124 10.791 -6.780 1.00 0.22 C ATOM 927 CG ASN A 80 76.566 10.293 -6.765 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.475 11.009 -7.183 1.00 0.64 O ATOM 929 ND2 ASN A 80 76.829 9.102 -6.302 1.00 0.66 N ATOM 0 H ASN A 80 73.093 12.079 -7.284 1.00 0.20 H new ATOM 0 HA ASN A 80 75.451 11.635 -8.744 1.00 0.22 H new ATOM 0 HB2 ASN A 80 75.038 11.699 -6.183 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.469 10.047 -6.326 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.791 8.762 -6.286 1.00 0.66 H new ATOM 0 HD22 ASN A 80 76.073 8.511 -5.956 1.00 0.66 H new ATOM 936 N LEU A 81 73.408 9.027 -8.585 1.00 0.20 N ATOM 937 CA LEU A 81 73.135 7.731 -9.198 1.00 0.21 C ATOM 938 C LEU A 81 72.985 7.860 -10.709 1.00 0.24 C ATOM 939 O LEU A 81 73.396 6.963 -11.445 1.00 0.27 O ATOM 940 CB LEU A 81 71.860 7.123 -8.605 1.00 0.20 C ATOM 941 CG LEU A 81 72.010 6.961 -7.089 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.697 6.441 -6.501 1.00 0.19 C ATOM 943 CD2 LEU A 81 73.125 5.958 -6.780 1.00 0.24 C ATOM 0 H LEU A 81 72.730 9.319 -7.882 1.00 0.20 H new ATOM 0 HA LEU A 81 73.981 7.076 -8.988 1.00 0.21 H new ATOM 0 HB2 LEU A 81 71.005 7.762 -8.828 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.662 6.155 -9.064 1.00 0.20 H new ATOM 0 HG LEU A 81 72.258 7.928 -6.650 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.802 6.325 -5.422 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.897 7.150 -6.714 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.455 5.477 -6.948 1.00 0.19 H new ATOM 0 HD21 LEU A 81 73.226 5.848 -5.700 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.879 4.993 -7.222 1.00 0.24 H new ATOM 0 HD23 LEU A 81 74.065 6.319 -7.198 1.00 0.24 H new ATOM 955 N LEU A 82 72.392 8.960 -11.172 1.00 0.25 N ATOM 956 CA LEU A 82 72.220 9.155 -12.610 1.00 0.29 C ATOM 957 C LEU A 82 73.566 9.331 -13.309 1.00 0.32 C ATOM 958 O LEU A 82 73.803 8.721 -14.351 1.00 0.36 O ATOM 959 CB LEU A 82 71.324 10.363 -12.893 1.00 0.30 C ATOM 960 CG LEU A 82 69.935 10.143 -12.289 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.096 11.408 -12.473 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.243 8.976 -12.998 1.00 0.32 C ATOM 0 H LEU A 82 72.030 9.714 -10.588 1.00 0.25 H new ATOM 0 HA LEU A 82 71.740 8.260 -13.006 1.00 0.29 H new ATOM 0 HB2 LEU A 82 71.772 11.264 -12.474 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.240 10.519 -13.969 1.00 0.30 H new ATOM 0 HG LEU A 82 70.036 9.917 -11.228 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.106 11.254 -12.044 1.00 0.32 H new ATOM 0 HD12 LEU A 82 69.583 12.244 -11.971 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.000 11.629 -13.536 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.254 8.822 -12.565 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.143 9.203 -14.060 1.00 0.32 H new ATOM 0 HD23 LEU A 82 69.838 8.071 -12.875 1.00 0.32 H new ATOM 974 N THR A 83 74.462 10.122 -12.721 1.00 0.32 N ATOM 975 CA THR A 83 75.785 10.323 -13.315 1.00 0.36 C ATOM 976 C THR A 83 76.551 9.005 -13.447 1.00 0.37 C ATOM 977 O THR A 83 77.324 8.823 -14.388 1.00 0.41 O ATOM 978 CB THR A 83 76.594 11.299 -12.455 1.00 0.36 C ATOM 979 OG1 THR A 83 75.839 12.485 -12.255 1.00 0.40 O ATOM 980 CG2 THR A 83 77.907 11.643 -13.162 1.00 0.32 C ATOM 0 H THR A 83 74.302 10.627 -11.849 1.00 0.32 H new ATOM 0 HA THR A 83 75.643 10.733 -14.315 1.00 0.36 H new ATOM 0 HB THR A 83 76.814 10.838 -11.492 1.00 0.36 H new ATOM 0 HG1 THR A 83 76.353 13.111 -11.704 1.00 0.40 H new ATOM 0 HG21 THR A 83 78.480 12.337 -12.548 1.00 0.32 H new ATOM 0 HG22 THR A 83 78.486 10.733 -13.317 1.00 0.32 H new ATOM 0 HG23 THR A 83 77.691 12.104 -14.126 1.00 0.32 H new ATOM 988 N LYS A 84 76.334 8.090 -12.507 1.00 0.34 N ATOM 989 CA LYS A 84 76.989 6.781 -12.547 1.00 0.36 C ATOM 990 C LYS A 84 76.302 5.778 -13.485 1.00 0.36 C ATOM 991 O LYS A 84 76.771 4.648 -13.614 1.00 0.37 O ATOM 992 CB LYS A 84 77.080 6.194 -11.139 1.00 0.35 C ATOM 993 CG LYS A 84 77.992 7.073 -10.282 1.00 0.38 C ATOM 994 CD LYS A 84 78.013 6.543 -8.845 1.00 1.08 C ATOM 995 CE LYS A 84 78.731 5.189 -8.789 1.00 1.07 C ATOM 996 NZ LYS A 84 77.729 4.091 -8.893 1.00 2.15 N ATOM 0 H LYS A 84 75.713 8.227 -11.710 1.00 0.34 H new ATOM 0 HA LYS A 84 77.987 6.952 -12.951 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.087 6.136 -10.692 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.471 5.177 -11.181 1.00 0.35 H new ATOM 0 HG2 LYS A 84 79.001 7.077 -10.694 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.638 8.104 -10.295 1.00 0.38 H new ATOM 0 HD2 LYS A 84 78.517 7.257 -8.194 1.00 1.08 H new ATOM 0 HD3 LYS A 84 76.994 6.438 -8.474 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.454 5.115 -9.602 1.00 1.07 H new ATOM 0 HE3 LYS A 84 79.289 5.099 -7.857 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 77.997 3.315 -8.255 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 76.791 4.451 -8.626 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 77.699 3.740 -9.871 1.00 2.15 H new ATOM 1010 N ASN A 85 75.194 6.165 -14.118 1.00 0.35 N ATOM 1011 CA ASN A 85 74.431 5.247 -14.958 1.00 0.36 C ATOM 1012 C ASN A 85 73.956 4.044 -14.146 1.00 0.33 C ATOM 1013 O ASN A 85 73.993 2.905 -14.614 1.00 0.35 O ATOM 1014 CB ASN A 85 75.274 4.788 -16.153 1.00 0.42 C ATOM 1015 CG ASN A 85 75.676 5.985 -17.010 1.00 0.43 C ATOM 1016 OD1 ASN A 85 75.026 7.031 -16.968 1.00 0.85 O ATOM 1017 ND2 ASN A 85 76.715 5.894 -17.794 1.00 0.94 N ATOM 0 H ASN A 85 74.807 7.107 -14.064 1.00 0.35 H new ATOM 0 HA ASN A 85 73.555 5.774 -15.335 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.165 4.269 -15.800 1.00 0.42 H new ATOM 0 HB3 ASN A 85 74.708 4.076 -16.754 1.00 0.42 H new ATOM 0 HD21 ASN A 85 76.989 6.689 -18.372 1.00 0.94 H new ATOM 0 HD22 ASN A 85 77.253 5.028 -17.829 1.00 0.94 H new ATOM 1024 N VAL A 86 73.499 4.308 -12.925 1.00 0.30 N ATOM 1025 CA VAL A 86 72.967 3.249 -12.072 1.00 0.26 C ATOM 1026 C VAL A 86 71.448 3.197 -12.214 1.00 0.23 C ATOM 1027 O VAL A 86 70.799 4.238 -12.321 1.00 0.26 O ATOM 1028 CB VAL A 86 73.348 3.511 -10.609 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.854 2.362 -9.726 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.871 3.612 -10.484 1.00 0.30 C ATOM 0 H VAL A 86 73.486 5.238 -12.506 1.00 0.30 H new ATOM 0 HA VAL A 86 73.391 2.293 -12.379 1.00 0.26 H new ATOM 0 HB VAL A 86 72.886 4.444 -10.287 1.00 0.26 H new ATOM 0 HG11 VAL A 86 73.129 2.556 -8.689 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.770 2.282 -9.805 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.311 1.429 -10.054 1.00 0.24 H new ATOM 0 HG21 VAL A 86 75.139 3.798 -9.444 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.326 2.678 -10.815 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.233 4.432 -11.104 1.00 0.30 H new ATOM 1040 N LYS A 87 70.885 1.991 -12.215 1.00 0.21 N ATOM 1041 CA LYS A 87 69.450 1.842 -12.433 1.00 0.23 C ATOM 1042 C LYS A 87 68.679 2.463 -11.275 1.00 0.21 C ATOM 1043 O LYS A 87 68.988 2.212 -10.111 1.00 0.23 O ATOM 1044 CB LYS A 87 69.087 0.361 -12.570 1.00 0.24 C ATOM 1045 CG LYS A 87 67.608 0.215 -12.939 1.00 0.30 C ATOM 1046 CD LYS A 87 67.397 0.583 -14.410 1.00 0.86 C ATOM 1047 CE LYS A 87 65.934 0.350 -14.787 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.673 0.914 -16.142 1.00 1.92 N ATOM 0 H LYS A 87 71.391 1.117 -12.070 1.00 0.21 H new ATOM 0 HA LYS A 87 69.180 2.357 -13.355 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.709 -0.105 -13.335 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.290 -0.159 -11.634 1.00 0.24 H new ATOM 0 HG2 LYS A 87 67.280 -0.809 -12.761 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.001 0.860 -12.304 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.665 1.626 -14.577 1.00 0.86 H new ATOM 0 HD3 LYS A 87 68.048 -0.019 -15.044 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.710 -0.717 -14.776 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.279 0.820 -14.053 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.678 0.755 -16.398 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 65.871 1.935 -16.137 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 66.288 0.446 -16.837 1.00 1.92 H new ATOM 1062 N VAL A 88 67.646 3.238 -11.594 1.00 0.22 N ATOM 1063 CA VAL A 88 66.870 3.927 -10.562 1.00 0.20 C ATOM 1064 C VAL A 88 65.378 3.676 -10.762 1.00 0.21 C ATOM 1065 O VAL A 88 64.856 3.801 -11.869 1.00 0.25 O ATOM 1066 CB VAL A 88 67.150 5.436 -10.603 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.420 6.132 -9.450 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.653 5.692 -10.466 1.00 0.26 C ATOM 0 H VAL A 88 67.327 3.405 -12.548 1.00 0.22 H new ATOM 0 HA VAL A 88 67.169 3.535 -9.590 1.00 0.20 H new ATOM 0 HB VAL A 88 66.796 5.832 -11.555 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.623 7.202 -9.484 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.347 5.963 -9.543 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.770 5.727 -8.501 1.00 0.24 H new ATOM 0 HG21 VAL A 88 68.844 6.765 -10.496 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.006 5.287 -9.518 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.181 5.207 -11.287 1.00 0.26 H new ATOM 1078 N VAL A 89 64.703 3.319 -9.674 1.00 0.19 N ATOM 1079 CA VAL A 89 63.255 3.119 -9.702 1.00 0.22 C ATOM 1080 C VAL A 89 62.602 4.013 -8.656 1.00 0.22 C ATOM 1081 O VAL A 89 63.041 4.040 -7.508 1.00 0.19 O ATOM 1082 CB VAL A 89 62.900 1.659 -9.392 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.396 1.450 -9.581 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.663 0.714 -10.325 1.00 0.30 C ATOM 0 H VAL A 89 65.133 3.162 -8.762 1.00 0.19 H new ATOM 0 HA VAL A 89 62.892 3.369 -10.699 1.00 0.22 H new ATOM 0 HB VAL A 89 63.179 1.441 -8.361 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.142 0.413 -9.361 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.849 2.108 -8.906 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.123 1.680 -10.611 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.400 -0.318 -10.092 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.398 0.931 -11.360 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.735 0.855 -10.188 1.00 0.30 H new ATOM 1094 N GLY A 90 61.548 4.730 -9.037 1.00 0.27 N ATOM 1095 CA GLY A 90 60.861 5.615 -8.097 1.00 0.30 C ATOM 1096 C GLY A 90 59.410 5.192 -7.901 1.00 0.50 C ATOM 1097 O GLY A 90 58.670 5.008 -8.868 1.00 0.73 O ATOM 0 H GLY A 90 61.154 4.718 -9.978 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.379 5.603 -7.138 1.00 0.30 H new ATOM 0 HA3 GLY A 90 60.897 6.640 -8.466 1.00 0.30 H new