USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 376 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 Single : A 5 SER OG : rot 32:sc= 0.183 USER MOD Single : A 7 THR OG1 : rot -71:sc= 0.435 USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= 1.27 (180deg=0.582) USER MOD Single : A 13 MET CE :methyl 177:sc= -1.59 (180deg=-1.61) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0298) USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= 1.21 (180deg=1.15) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 29 THR OG1 : rot 62:sc= 0.271 USER MOD Single : A 31 ASN : amide:sc= 1.11 K(o=1.1,f=-0.015) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -141:sc= -1.08 USER MOD Single : A 48 LYS NZ :NH3+ 140:sc= -0.175 (180deg=-0.786) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 1.106 -8.881 -3.334 1.00 50.24 N ATOM 62 CA SER A 5 0.478 -8.573 -4.604 1.00 0.42 C ATOM 63 C SER A 5 -0.164 -7.191 -4.570 1.00 64.25 C ATOM 64 O SER A 5 -1.202 -6.992 -3.939 1.00 13.12 O ATOM 65 CB SER A 5 -0.572 -9.633 -4.937 1.00 21.14 C ATOM 66 OG SER A 5 -0.026 -10.939 -4.839 1.00 75.23 O ATOM 0 HA SER A 5 1.246 -8.574 -5.378 1.00 0.42 H new ATOM 0 HB2 SER A 5 -1.419 -9.537 -4.257 1.00 21.14 H new ATOM 0 HB3 SER A 5 -0.952 -9.469 -5.945 1.00 21.14 H new ATOM 0 HG SER A 5 0.663 -10.954 -4.143 1.00 75.23 H new ATOM 72 N TRP A 6 0.470 -6.238 -5.230 1.00 64.23 N ATOM 73 CA TRP A 6 -0.065 -4.889 -5.322 1.00 43.34 C ATOM 74 C TRP A 6 -0.990 -4.754 -6.525 1.00 12.12 C ATOM 75 O TRP A 6 -0.591 -5.006 -7.667 1.00 23.03 O ATOM 76 CB TRP A 6 1.071 -3.865 -5.395 1.00 51.32 C ATOM 77 CG TRP A 6 1.620 -3.505 -4.050 1.00 25.11 C ATOM 78 CD1 TRP A 6 2.354 -4.301 -3.218 1.00 62.12 C ATOM 79 CD2 TRP A 6 1.465 -2.250 -3.377 1.00 24.23 C ATOM 80 NE1 TRP A 6 2.666 -3.615 -2.065 1.00 21.31 N ATOM 81 CE2 TRP A 6 2.130 -2.352 -2.142 1.00 23.14 C ATOM 82 CE3 TRP A 6 0.831 -1.050 -3.702 1.00 62.45 C ATOM 83 CZ2 TRP A 6 2.174 -1.299 -1.231 1.00 32.14 C ATOM 84 CZ3 TRP A 6 0.876 -0.007 -2.799 1.00 43.11 C ATOM 85 CH2 TRP A 6 1.543 -0.137 -1.578 1.00 4.41 C ATOM 0 H TRP A 6 1.359 -6.373 -5.712 1.00 64.23 H new ATOM 0 HA TRP A 6 -0.649 -4.691 -4.423 1.00 43.34 H new ATOM 0 HB2 TRP A 6 1.874 -4.265 -6.014 1.00 51.32 H new ATOM 0 HB3 TRP A 6 0.708 -2.962 -5.887 1.00 51.32 H new ATOM 0 HD1 TRP A 6 2.647 -5.318 -3.432 1.00 62.12 H new ATOM 0 HE1 TRP A 6 3.206 -3.984 -1.282 1.00 21.31 H new ATOM 0 HE3 TRP A 6 0.314 -0.939 -4.644 1.00 62.45 H new ATOM 0 HZ2 TRP A 6 2.687 -1.397 -0.286 1.00 32.14 H new ATOM 0 HZ3 TRP A 6 0.387 0.925 -3.040 1.00 43.11 H new ATOM 0 HH2 TRP A 6 1.560 0.698 -0.894 1.00 4.41 H new ATOM 96 N THR A 7 -2.228 -4.364 -6.260 1.00 10.21 N ATOM 97 CA THR A 7 -3.228 -4.203 -7.303 1.00 62.42 C ATOM 98 C THR A 7 -3.002 -2.914 -8.084 1.00 24.20 C ATOM 99 O THR A 7 -2.191 -2.071 -7.688 1.00 33.14 O ATOM 100 CB THR A 7 -4.643 -4.186 -6.697 1.00 42.14 C ATOM 101 OG1 THR A 7 -4.722 -3.185 -5.670 1.00 65.21 O ATOM 102 CG2 THR A 7 -4.993 -5.545 -6.113 1.00 54.23 C ATOM 0 H THR A 7 -2.566 -4.151 -5.321 1.00 10.21 H new ATOM 0 HA THR A 7 -3.134 -5.050 -7.983 1.00 62.42 H new ATOM 0 HB THR A 7 -5.355 -3.952 -7.489 1.00 42.14 H new ATOM 0 HG1 THR A 7 -4.212 -3.479 -4.887 1.00 65.21 H new ATOM 0 HG21 THR A 7 -5.997 -5.512 -5.690 1.00 54.23 H new ATOM 0 HG22 THR A 7 -4.955 -6.299 -6.899 1.00 54.23 H new ATOM 0 HG23 THR A 7 -4.278 -5.800 -5.331 1.00 54.23 H new ATOM 110 N ALA A 8 -3.732 -2.758 -9.181 1.00 52.40 N ATOM 111 CA ALA A 8 -3.631 -1.560 -9.998 1.00 73.55 C ATOM 112 C ALA A 8 -4.148 -0.353 -9.231 1.00 32.42 C ATOM 113 O ALA A 8 -3.606 0.745 -9.347 1.00 20.00 O ATOM 114 CB ALA A 8 -4.399 -1.734 -11.301 1.00 30.11 C ATOM 0 H ALA A 8 -4.400 -3.448 -9.524 1.00 52.40 H new ATOM 0 HA ALA A 8 -2.581 -1.394 -10.240 1.00 73.55 H new ATOM 0 HB1 ALA A 8 -4.312 -0.827 -11.899 1.00 30.11 H new ATOM 0 HB2 ALA A 8 -3.987 -2.576 -11.857 1.00 30.11 H new ATOM 0 HB3 ALA A 8 -5.450 -1.924 -11.082 1.00 30.11 H new ATOM 120 N GLU A 9 -5.192 -0.570 -8.440 1.00 10.43 N ATOM 121 CA GLU A 9 -5.774 0.484 -7.615 1.00 30.44 C ATOM 122 C GLU A 9 -4.807 0.935 -6.523 1.00 54.04 C ATOM 123 O GLU A 9 -4.651 2.133 -6.276 1.00 3.45 O ATOM 124 CB GLU A 9 -7.091 0.013 -6.999 1.00 51.50 C ATOM 125 CG GLU A 9 -8.299 0.190 -7.910 1.00 24.33 C ATOM 126 CD GLU A 9 -8.081 -0.367 -9.302 1.00 33.14 C ATOM 127 OE1 GLU A 9 -7.797 -1.573 -9.421 1.00 34.30 O ATOM 128 OE2 GLU A 9 -8.178 0.406 -10.279 1.00 4.13 O ATOM 0 H GLU A 9 -5.657 -1.474 -8.352 1.00 10.43 H new ATOM 0 HA GLU A 9 -5.973 1.340 -8.259 1.00 30.44 H new ATOM 0 HB2 GLU A 9 -7.000 -1.040 -6.734 1.00 51.50 H new ATOM 0 HB3 GLU A 9 -7.264 0.561 -6.073 1.00 51.50 H new ATOM 0 HG2 GLU A 9 -9.161 -0.302 -7.460 1.00 24.33 H new ATOM 0 HG3 GLU A 9 -8.539 1.251 -7.983 1.00 24.33 H new ATOM 135 N ALA A 10 -4.150 -0.025 -5.880 1.00 73.41 N ATOM 136 CA ALA A 10 -3.165 0.282 -4.850 1.00 45.34 C ATOM 137 C ALA A 10 -1.989 1.043 -5.451 1.00 75.13 C ATOM 138 O ALA A 10 -1.597 2.103 -4.957 1.00 43.22 O ATOM 139 CB ALA A 10 -2.689 -0.998 -4.182 1.00 32.51 C ATOM 0 H ALA A 10 -4.282 -1.021 -6.054 1.00 73.41 H new ATOM 0 HA ALA A 10 -3.632 0.914 -4.095 1.00 45.34 H new ATOM 0 HB1 ALA A 10 -1.954 -0.756 -3.415 1.00 32.51 H new ATOM 0 HB2 ALA A 10 -3.537 -1.507 -3.724 1.00 32.51 H new ATOM 0 HB3 ALA A 10 -2.234 -1.650 -4.928 1.00 32.51 H new ATOM 145 N GLU A 11 -1.451 0.502 -6.541 1.00 72.44 N ATOM 146 CA GLU A 11 -0.355 1.136 -7.269 1.00 33.23 C ATOM 147 C GLU A 11 -0.753 2.516 -7.785 1.00 14.42 C ATOM 148 O GLU A 11 0.082 3.410 -7.894 1.00 41.53 O ATOM 149 CB GLU A 11 0.072 0.249 -8.437 1.00 1.44 C ATOM 150 CG GLU A 11 0.918 -0.944 -8.029 1.00 63.41 C ATOM 151 CD GLU A 11 2.360 -0.564 -7.767 1.00 70.03 C ATOM 152 OE1 GLU A 11 3.021 -0.073 -8.708 1.00 44.23 O ATOM 153 OE2 GLU A 11 2.850 -0.782 -6.643 1.00 23.11 O ATOM 0 H GLU A 11 -1.760 -0.383 -6.943 1.00 72.44 H new ATOM 0 HA GLU A 11 0.480 1.262 -6.580 1.00 33.23 H new ATOM 0 HB2 GLU A 11 -0.819 -0.110 -8.952 1.00 1.44 H new ATOM 0 HB3 GLU A 11 0.633 0.852 -9.152 1.00 1.44 H new ATOM 0 HG2 GLU A 11 0.495 -1.396 -7.132 1.00 63.41 H new ATOM 0 HG3 GLU A 11 0.881 -1.699 -8.815 1.00 63.41 H new ATOM 160 N LYS A 12 -2.032 2.675 -8.103 1.00 31.12 N ATOM 161 CA LYS A 12 -2.558 3.938 -8.609 1.00 65.11 C ATOM 162 C LYS A 12 -2.408 5.037 -7.564 1.00 14.13 C ATOM 163 O LYS A 12 -1.893 6.117 -7.853 1.00 70.01 O ATOM 164 CB LYS A 12 -4.031 3.770 -8.981 1.00 42.42 C ATOM 165 CG LYS A 12 -4.605 4.910 -9.808 1.00 44.12 C ATOM 166 CD LYS A 12 -6.086 4.692 -10.084 1.00 13.11 C ATOM 167 CE LYS A 12 -6.343 3.308 -10.658 1.00 74.35 C ATOM 168 NZ LYS A 12 -7.794 3.007 -10.758 1.00 52.15 N ATOM 0 H LYS A 12 -2.731 1.937 -8.018 1.00 31.12 H new ATOM 0 HA LYS A 12 -1.991 4.224 -9.495 1.00 65.11 H new ATOM 0 HB2 LYS A 12 -4.149 2.840 -9.536 1.00 42.42 H new ATOM 0 HB3 LYS A 12 -4.615 3.671 -8.066 1.00 42.42 H new ATOM 0 HG2 LYS A 12 -4.465 5.853 -9.280 1.00 44.12 H new ATOM 0 HG3 LYS A 12 -4.063 4.989 -10.751 1.00 44.12 H new ATOM 0 HD2 LYS A 12 -6.652 4.816 -9.161 1.00 13.11 H new ATOM 0 HD3 LYS A 12 -6.443 5.449 -10.782 1.00 13.11 H new ATOM 0 HE2 LYS A 12 -5.889 3.235 -11.646 1.00 74.35 H new ATOM 0 HE3 LYS A 12 -5.860 2.560 -10.030 1.00 74.35 H new ATOM 0 HZ1 LYS A 12 -7.934 1.977 -10.788 1.00 52.15 H new ATOM 0 HZ2 LYS A 12 -8.288 3.399 -9.931 1.00 52.15 H new ATOM 0 HZ3 LYS A 12 -8.178 3.434 -11.625 1.00 52.15 H new ATOM 182 N MET A 13 -2.851 4.753 -6.345 1.00 43.21 N ATOM 183 CA MET A 13 -2.733 5.712 -5.251 1.00 63.34 C ATOM 184 C MET A 13 -1.272 5.889 -4.856 1.00 74.24 C ATOM 185 O MET A 13 -0.844 6.983 -4.494 1.00 4.11 O ATOM 186 CB MET A 13 -3.564 5.272 -4.042 1.00 75.43 C ATOM 187 CG MET A 13 -5.063 5.390 -4.264 1.00 3.14 C ATOM 188 SD MET A 13 -6.030 4.871 -2.835 1.00 40.31 S ATOM 189 CE MET A 13 -5.656 3.118 -2.804 1.00 21.23 C ATOM 0 H MET A 13 -3.294 3.870 -6.089 1.00 43.21 H new ATOM 0 HA MET A 13 -3.121 6.670 -5.597 1.00 63.34 H new ATOM 0 HB2 MET A 13 -3.320 4.237 -3.800 1.00 75.43 H new ATOM 0 HB3 MET A 13 -3.284 5.876 -3.179 1.00 75.43 H new ATOM 0 HG2 MET A 13 -5.309 6.424 -4.506 1.00 3.14 H new ATOM 0 HG3 MET A 13 -5.346 4.786 -5.126 1.00 3.14 H new ATOM 0 HE1 MET A 13 -6.138 2.658 -1.941 1.00 21.23 H new ATOM 0 HE2 MET A 13 -6.025 2.651 -3.717 1.00 21.23 H new ATOM 0 HE3 MET A 13 -4.577 2.977 -2.735 1.00 21.23 H new ATOM 199 N LEU A 14 -0.507 4.809 -4.953 1.00 2.25 N ATOM 200 CA LEU A 14 0.925 4.853 -4.689 1.00 64.12 C ATOM 201 C LEU A 14 1.644 5.684 -5.750 1.00 33.01 C ATOM 202 O LEU A 14 2.722 6.223 -5.511 1.00 22.20 O ATOM 203 CB LEU A 14 1.494 3.433 -4.666 1.00 20.40 C ATOM 204 CG LEU A 14 2.978 3.325 -4.312 1.00 65.50 C ATOM 205 CD1 LEU A 14 3.214 3.715 -2.860 1.00 74.40 C ATOM 206 CD2 LEU A 14 3.485 1.921 -4.580 1.00 44.32 C ATOM 0 H LEU A 14 -0.857 3.887 -5.214 1.00 2.25 H new ATOM 0 HA LEU A 14 1.083 5.321 -3.717 1.00 64.12 H new ATOM 0 HB2 LEU A 14 0.923 2.843 -3.949 1.00 20.40 H new ATOM 0 HB3 LEU A 14 1.338 2.982 -5.646 1.00 20.40 H new ATOM 0 HG LEU A 14 3.534 4.018 -4.943 1.00 65.50 H new ATOM 0 HD11 LEU A 14 4.276 3.631 -2.629 1.00 74.40 H new ATOM 0 HD12 LEU A 14 2.888 4.743 -2.702 1.00 74.40 H new ATOM 0 HD13 LEU A 14 2.647 3.050 -2.208 1.00 74.40 H new ATOM 0 HD21 LEU A 14 4.543 1.861 -4.323 1.00 44.32 H new ATOM 0 HD22 LEU A 14 2.923 1.210 -3.975 1.00 44.32 H new ATOM 0 HD23 LEU A 14 3.354 1.682 -5.635 1.00 44.32 H new ATOM 218 N GLY A 15 1.037 5.783 -6.928 1.00 43.51 N ATOM 219 CA GLY A 15 1.615 6.554 -8.013 1.00 73.54 C ATOM 220 C GLY A 15 1.528 8.043 -7.771 1.00 31.51 C ATOM 221 O GLY A 15 2.198 8.828 -8.444 1.00 20.03 O ATOM 0 H GLY A 15 0.147 5.338 -7.152 1.00 43.51 H new ATOM 0 HA2 GLY A 15 2.659 6.270 -8.141 1.00 73.54 H new ATOM 0 HA3 GLY A 15 1.102 6.309 -8.943 1.00 73.54 H new ATOM 225 N LYS A 16 0.697 8.428 -6.813 1.00 72.42 N ATOM 226 CA LYS A 16 0.546 9.816 -6.438 1.00 34.42 C ATOM 227 C LYS A 16 1.694 10.227 -5.524 1.00 35.10 C ATOM 228 O LYS A 16 1.942 11.412 -5.294 1.00 65.04 O ATOM 229 CB LYS A 16 -0.793 9.999 -5.730 1.00 11.03 C ATOM 230 CG LYS A 16 -1.268 11.432 -5.707 1.00 33.12 C ATOM 231 CD LYS A 16 -2.613 11.565 -5.007 1.00 22.13 C ATOM 232 CE LYS A 16 -3.176 12.974 -5.121 1.00 14.14 C ATOM 233 NZ LYS A 16 -2.300 13.985 -4.476 1.00 21.33 N ATOM 0 H LYS A 16 0.113 7.785 -6.279 1.00 72.42 H new ATOM 0 HA LYS A 16 0.568 10.446 -7.327 1.00 34.42 H new ATOM 0 HB2 LYS A 16 -1.544 9.383 -6.224 1.00 11.03 H new ATOM 0 HB3 LYS A 16 -0.707 9.636 -4.706 1.00 11.03 H new ATOM 0 HG2 LYS A 16 -0.530 12.053 -5.199 1.00 33.12 H new ATOM 0 HG3 LYS A 16 -1.350 11.805 -6.728 1.00 33.12 H new ATOM 0 HD2 LYS A 16 -3.319 10.856 -5.440 1.00 22.13 H new ATOM 0 HD3 LYS A 16 -2.502 11.303 -3.955 1.00 22.13 H new ATOM 0 HE2 LYS A 16 -3.305 13.227 -6.173 1.00 14.14 H new ATOM 0 HE3 LYS A 16 -4.164 13.006 -4.662 1.00 14.14 H new ATOM 0 HZ1 LYS A 16 -2.757 14.918 -4.520 1.00 21.33 H new ATOM 0 HZ2 LYS A 16 -2.141 13.723 -3.482 1.00 21.33 H new ATOM 0 HZ3 LYS A 16 -1.388 14.022 -4.974 1.00 21.33 H new ATOM 247 N VAL A 17 2.385 9.226 -5.003 1.00 61.03 N ATOM 248 CA VAL A 17 3.522 9.442 -4.128 1.00 43.21 C ATOM 249 C VAL A 17 4.812 9.438 -4.947 1.00 24.12 C ATOM 250 O VAL A 17 5.053 8.514 -5.726 1.00 51.24 O ATOM 251 CB VAL A 17 3.591 8.352 -3.035 1.00 35.42 C ATOM 252 CG1 VAL A 17 4.804 8.545 -2.137 1.00 5.12 C ATOM 253 CG2 VAL A 17 2.312 8.342 -2.210 1.00 50.14 C ATOM 0 H VAL A 17 2.173 8.243 -5.175 1.00 61.03 H new ATOM 0 HA VAL A 17 3.403 10.410 -3.641 1.00 43.21 H new ATOM 0 HB VAL A 17 3.694 7.387 -3.532 1.00 35.42 H new ATOM 0 HG11 VAL A 17 4.824 7.762 -1.379 1.00 5.12 H new ATOM 0 HG12 VAL A 17 5.713 8.492 -2.737 1.00 5.12 H new ATOM 0 HG13 VAL A 17 4.746 9.519 -1.651 1.00 5.12 H new ATOM 0 HG21 VAL A 17 2.378 7.568 -1.445 1.00 50.14 H new ATOM 0 HG22 VAL A 17 2.179 9.313 -1.733 1.00 50.14 H new ATOM 0 HG23 VAL A 17 1.461 8.138 -2.860 1.00 50.14 H new ATOM 263 N PRO A 18 5.646 10.481 -4.795 1.00 22.13 N ATOM 264 CA PRO A 18 6.902 10.608 -5.539 1.00 54.35 C ATOM 265 C PRO A 18 7.836 9.430 -5.293 1.00 50.41 C ATOM 266 O PRO A 18 7.914 8.907 -4.180 1.00 12.20 O ATOM 267 CB PRO A 18 7.517 11.913 -5.013 1.00 41.00 C ATOM 268 CG PRO A 18 6.808 12.194 -3.734 1.00 11.41 C ATOM 269 CD PRO A 18 5.431 11.614 -3.885 1.00 42.21 C ATOM 0 HA PRO A 18 6.735 10.619 -6.616 1.00 54.35 H new ATOM 0 HB2 PRO A 18 8.590 11.806 -4.853 1.00 41.00 H new ATOM 0 HB3 PRO A 18 7.381 12.727 -5.725 1.00 41.00 H new ATOM 0 HG2 PRO A 18 7.331 11.742 -2.891 1.00 11.41 H new ATOM 0 HG3 PRO A 18 6.761 13.266 -3.542 1.00 11.41 H new ATOM 0 HD2 PRO A 18 5.022 11.290 -2.928 1.00 42.21 H new ATOM 0 HD3 PRO A 18 4.732 12.339 -4.302 1.00 42.21 H new ATOM 277 N PHE A 19 8.562 9.047 -6.341 1.00 11.24 N ATOM 278 CA PHE A 19 9.376 7.832 -6.343 1.00 71.11 C ATOM 279 C PHE A 19 10.385 7.800 -5.193 1.00 73.11 C ATOM 280 O PHE A 19 10.771 6.724 -4.734 1.00 31.21 O ATOM 281 CB PHE A 19 10.101 7.706 -7.683 1.00 54.34 C ATOM 282 CG PHE A 19 10.460 6.294 -8.032 1.00 34.14 C ATOM 283 CD1 PHE A 19 9.475 5.405 -8.425 1.00 15.25 C ATOM 284 CD2 PHE A 19 11.772 5.856 -7.973 1.00 61.04 C ATOM 285 CE1 PHE A 19 9.790 4.101 -8.755 1.00 14.33 C ATOM 286 CE2 PHE A 19 12.095 4.552 -8.299 1.00 43.23 C ATOM 287 CZ PHE A 19 11.103 3.673 -8.692 1.00 72.23 C ATOM 0 H PHE A 19 8.603 9.571 -7.215 1.00 11.24 H new ATOM 0 HA PHE A 19 8.705 6.986 -6.199 1.00 71.11 H new ATOM 0 HB2 PHE A 19 9.469 8.118 -8.470 1.00 54.34 H new ATOM 0 HB3 PHE A 19 11.009 8.308 -7.655 1.00 54.34 H new ATOM 0 HD1 PHE A 19 8.448 5.735 -8.474 1.00 15.25 H new ATOM 0 HD2 PHE A 19 12.551 6.540 -7.669 1.00 61.04 H new ATOM 0 HE1 PHE A 19 9.012 3.417 -9.062 1.00 14.33 H new ATOM 0 HE2 PHE A 19 13.121 4.220 -8.247 1.00 43.23 H new ATOM 0 HZ PHE A 19 11.353 2.654 -8.949 1.00 72.23 H new ATOM 297 N PHE A 20 10.785 8.980 -4.724 1.00 12.14 N ATOM 298 CA PHE A 20 11.765 9.095 -3.643 1.00 33.31 C ATOM 299 C PHE A 20 11.319 8.303 -2.414 1.00 32.54 C ATOM 300 O PHE A 20 11.971 7.344 -2.005 1.00 73.44 O ATOM 301 CB PHE A 20 11.958 10.564 -3.247 1.00 70.52 C ATOM 302 CG PHE A 20 12.185 11.486 -4.409 1.00 53.23 C ATOM 303 CD1 PHE A 20 13.405 11.517 -5.064 1.00 51.25 C ATOM 304 CD2 PHE A 20 11.174 12.326 -4.844 1.00 14.14 C ATOM 305 CE1 PHE A 20 13.610 12.365 -6.136 1.00 45.24 C ATOM 306 CE2 PHE A 20 11.370 13.178 -5.917 1.00 50.43 C ATOM 307 CZ PHE A 20 12.592 13.199 -6.561 1.00 22.12 C ATOM 0 H PHE A 20 10.445 9.874 -5.077 1.00 12.14 H new ATOM 0 HA PHE A 20 12.708 8.687 -4.008 1.00 33.31 H new ATOM 0 HB2 PHE A 20 11.079 10.900 -2.697 1.00 70.52 H new ATOM 0 HB3 PHE A 20 12.807 10.638 -2.567 1.00 70.52 H new ATOM 0 HD1 PHE A 20 14.205 10.871 -4.733 1.00 51.25 H new ATOM 0 HD2 PHE A 20 10.219 12.316 -4.339 1.00 14.14 H new ATOM 0 HE1 PHE A 20 14.564 12.376 -6.641 1.00 45.24 H new ATOM 0 HE2 PHE A 20 10.571 13.824 -6.249 1.00 50.43 H new ATOM 0 HZ PHE A 20 12.752 13.866 -7.395 1.00 22.12 H new ATOM 317 N VAL A 21 10.192 8.701 -1.845 1.00 24.12 N ATOM 318 CA VAL A 21 9.682 8.072 -0.634 1.00 23.20 C ATOM 319 C VAL A 21 8.665 6.986 -0.966 1.00 24.04 C ATOM 320 O VAL A 21 8.090 6.364 -0.073 1.00 33.33 O ATOM 321 CB VAL A 21 9.037 9.109 0.310 1.00 73.33 C ATOM 322 CG1 VAL A 21 10.074 10.122 0.770 1.00 74.33 C ATOM 323 CG2 VAL A 21 7.867 9.808 -0.369 1.00 61.32 C ATOM 0 H VAL A 21 9.611 9.459 -2.203 1.00 24.12 H new ATOM 0 HA VAL A 21 10.534 7.619 -0.127 1.00 23.20 H new ATOM 0 HB VAL A 21 8.653 8.584 1.185 1.00 73.33 H new ATOM 0 HG11 VAL A 21 9.605 10.847 1.435 1.00 74.33 H new ATOM 0 HG12 VAL A 21 10.875 9.607 1.301 1.00 74.33 H new ATOM 0 HG13 VAL A 21 10.487 10.639 -0.096 1.00 74.33 H new ATOM 0 HG21 VAL A 21 7.429 10.534 0.316 1.00 61.32 H new ATOM 0 HG22 VAL A 21 8.219 10.321 -1.264 1.00 61.32 H new ATOM 0 HG23 VAL A 21 7.114 9.071 -0.646 1.00 61.32 H new ATOM 333 N ARG A 22 8.464 6.754 -2.258 1.00 20.21 N ATOM 334 CA ARG A 22 7.499 5.766 -2.722 1.00 35.34 C ATOM 335 C ARG A 22 7.897 4.370 -2.254 1.00 11.21 C ATOM 336 O ARG A 22 7.043 3.550 -1.916 1.00 63.34 O ATOM 337 CB ARG A 22 7.400 5.794 -4.246 1.00 13.30 C ATOM 338 CG ARG A 22 6.131 5.163 -4.786 1.00 13.03 C ATOM 339 CD ARG A 22 6.099 5.199 -6.303 1.00 50.40 C ATOM 340 NE ARG A 22 4.781 4.847 -6.829 1.00 50.22 N ATOM 341 CZ ARG A 22 4.557 3.847 -7.679 1.00 35.35 C ATOM 342 NH1 ARG A 22 5.559 3.068 -8.073 1.00 72.13 N ATOM 343 NH2 ARG A 22 3.325 3.613 -8.123 1.00 55.44 N ATOM 0 H ARG A 22 8.959 7.240 -3.006 1.00 20.21 H new ATOM 0 HA ARG A 22 6.525 6.014 -2.300 1.00 35.34 H new ATOM 0 HB2 ARG A 22 7.454 6.828 -4.586 1.00 13.30 H new ATOM 0 HB3 ARG A 22 8.261 5.275 -4.667 1.00 13.30 H new ATOM 0 HG2 ARG A 22 6.061 4.131 -4.443 1.00 13.03 H new ATOM 0 HG3 ARG A 22 5.263 5.690 -4.389 1.00 13.03 H new ATOM 0 HD2 ARG A 22 6.373 6.196 -6.648 1.00 50.40 H new ATOM 0 HD3 ARG A 22 6.844 4.508 -6.698 1.00 50.40 H new ATOM 0 HE ARG A 22 3.982 5.403 -6.525 1.00 50.22 H new ATOM 0 HH11 ARG A 22 6.503 3.235 -7.724 1.00 72.13 H new ATOM 0 HH12 ARG A 22 5.384 2.303 -8.724 1.00 72.13 H new ATOM 0 HH21 ARG A 22 2.551 4.200 -7.812 1.00 55.44 H new ATOM 0 HH22 ARG A 22 3.155 2.847 -8.774 1.00 55.44 H new ATOM 357 N LYS A 23 9.204 4.115 -2.240 1.00 45.24 N ATOM 358 CA LYS A 23 9.737 2.839 -1.776 1.00 0.40 C ATOM 359 C LYS A 23 9.412 2.625 -0.301 1.00 1.34 C ATOM 360 O LYS A 23 9.126 1.507 0.127 1.00 4.32 O ATOM 361 CB LYS A 23 11.252 2.779 -1.998 1.00 40.45 C ATOM 362 CG LYS A 23 12.023 3.889 -1.302 1.00 34.45 C ATOM 363 CD LYS A 23 13.520 3.678 -1.419 1.00 41.21 C ATOM 364 CE LYS A 23 14.285 4.711 -0.617 1.00 35.33 C ATOM 365 NZ LYS A 23 14.210 6.064 -1.228 1.00 1.32 N ATOM 0 H LYS A 23 9.915 4.779 -2.546 1.00 45.24 H new ATOM 0 HA LYS A 23 9.267 2.043 -2.353 1.00 0.40 H new ATOM 0 HB2 LYS A 23 11.623 1.817 -1.645 1.00 40.45 H new ATOM 0 HB3 LYS A 23 11.454 2.826 -3.068 1.00 40.45 H new ATOM 0 HG2 LYS A 23 11.754 4.851 -1.739 1.00 34.45 H new ATOM 0 HG3 LYS A 23 11.740 3.927 -0.250 1.00 34.45 H new ATOM 0 HD2 LYS A 23 13.777 2.679 -1.068 1.00 41.21 H new ATOM 0 HD3 LYS A 23 13.817 3.735 -2.466 1.00 41.21 H new ATOM 0 HE2 LYS A 23 13.887 4.749 0.397 1.00 35.33 H new ATOM 0 HE3 LYS A 23 15.329 4.407 -0.538 1.00 35.33 H new ATOM 0 HZ1 LYS A 23 14.761 6.735 -0.655 1.00 1.32 H new ATOM 0 HZ2 LYS A 23 14.598 6.031 -2.192 1.00 1.32 H new ATOM 0 HZ3 LYS A 23 13.218 6.374 -1.265 1.00 1.32 H new ATOM 379 N LYS A 24 9.434 3.714 0.467 1.00 4.34 N ATOM 380 CA LYS A 24 9.117 3.659 1.886 1.00 24.31 C ATOM 381 C LYS A 24 7.669 3.246 2.073 1.00 43.53 C ATOM 382 O LYS A 24 7.369 2.314 2.814 1.00 63.41 O ATOM 383 CB LYS A 24 9.347 5.023 2.539 1.00 71.22 C ATOM 384 CG LYS A 24 9.167 5.018 4.047 1.00 31.33 C ATOM 385 CD LYS A 24 9.320 6.415 4.627 1.00 12.01 C ATOM 386 CE LYS A 24 9.201 6.404 6.141 1.00 41.52 C ATOM 387 NZ LYS A 24 9.417 7.752 6.728 1.00 53.22 N ATOM 0 H LYS A 24 9.669 4.646 0.125 1.00 4.34 H new ATOM 0 HA LYS A 24 9.770 2.926 2.360 1.00 24.31 H new ATOM 0 HB2 LYS A 24 10.356 5.363 2.304 1.00 71.22 H new ATOM 0 HB3 LYS A 24 8.657 5.745 2.102 1.00 71.22 H new ATOM 0 HG2 LYS A 24 8.182 4.625 4.296 1.00 31.33 H new ATOM 0 HG3 LYS A 24 9.900 4.351 4.501 1.00 31.33 H new ATOM 0 HD2 LYS A 24 10.288 6.826 4.340 1.00 12.01 H new ATOM 0 HD3 LYS A 24 8.558 7.071 4.206 1.00 12.01 H new ATOM 0 HE2 LYS A 24 8.213 6.040 6.424 1.00 41.52 H new ATOM 0 HE3 LYS A 24 9.929 5.707 6.556 1.00 41.52 H new ATOM 0 HZ1 LYS A 24 9.327 7.699 7.763 1.00 53.22 H new ATOM 0 HZ2 LYS A 24 10.369 8.090 6.480 1.00 53.22 H new ATOM 0 HZ3 LYS A 24 8.707 8.412 6.352 1.00 53.22 H new ATOM 401 N VAL A 25 6.783 3.943 1.373 1.00 51.21 N ATOM 402 CA VAL A 25 5.354 3.694 1.471 1.00 14.42 C ATOM 403 C VAL A 25 5.016 2.280 1.011 1.00 70.44 C ATOM 404 O VAL A 25 4.316 1.551 1.707 1.00 72.11 O ATOM 405 CB VAL A 25 4.547 4.712 0.636 1.00 73.01 C ATOM 406 CG1 VAL A 25 3.051 4.491 0.809 1.00 62.24 C ATOM 407 CG2 VAL A 25 4.927 6.134 1.017 1.00 51.23 C ATOM 0 H VAL A 25 7.034 4.691 0.726 1.00 51.21 H new ATOM 0 HA VAL A 25 5.079 3.806 2.520 1.00 14.42 H new ATOM 0 HB VAL A 25 4.791 4.560 -0.415 1.00 73.01 H new ATOM 0 HG11 VAL A 25 2.504 5.220 0.211 1.00 62.24 H new ATOM 0 HG12 VAL A 25 2.792 3.485 0.481 1.00 62.24 H new ATOM 0 HG13 VAL A 25 2.785 4.610 1.859 1.00 62.24 H new ATOM 0 HG21 VAL A 25 4.349 6.838 0.419 1.00 51.23 H new ATOM 0 HG22 VAL A 25 4.715 6.296 2.074 1.00 51.23 H new ATOM 0 HG23 VAL A 25 5.990 6.289 0.832 1.00 51.23 H new ATOM 417 N ARG A 26 5.546 1.884 -0.142 1.00 31.30 N ATOM 418 CA ARG A 26 5.239 0.574 -0.715 1.00 32.01 C ATOM 419 C ARG A 26 5.627 -0.543 0.253 1.00 63.00 C ATOM 420 O ARG A 26 4.852 -1.467 0.497 1.00 34.41 O ATOM 421 CB ARG A 26 5.967 0.389 -2.047 1.00 31.44 C ATOM 422 CG ARG A 26 5.329 -0.660 -2.940 1.00 41.55 C ATOM 423 CD ARG A 26 6.042 -0.762 -4.276 1.00 53.15 C ATOM 424 NE ARG A 26 5.205 -1.390 -5.295 1.00 5.12 N ATOM 425 CZ ARG A 26 5.542 -2.478 -5.982 1.00 61.21 C ATOM 426 NH1 ARG A 26 6.676 -3.123 -5.721 1.00 71.51 N ATOM 427 NH2 ARG A 26 4.728 -2.931 -6.922 1.00 74.34 N ATOM 0 H ARG A 26 6.189 2.448 -0.698 1.00 31.30 H new ATOM 0 HA ARG A 26 4.165 0.524 -0.891 1.00 32.01 H new ATOM 0 HB2 ARG A 26 5.989 1.342 -2.576 1.00 31.44 H new ATOM 0 HB3 ARG A 26 7.002 0.109 -1.851 1.00 31.44 H new ATOM 0 HG2 ARG A 26 5.352 -1.628 -2.439 1.00 41.55 H new ATOM 0 HG3 ARG A 26 4.281 -0.411 -3.104 1.00 41.55 H new ATOM 0 HD2 ARG A 26 6.333 0.234 -4.609 1.00 53.15 H new ATOM 0 HD3 ARG A 26 6.959 -1.338 -4.155 1.00 53.15 H new ATOM 0 HE ARG A 26 4.299 -0.965 -5.494 1.00 5.12 H new ATOM 0 HH11 ARG A 26 7.298 -2.784 -4.987 1.00 71.51 H new ATOM 0 HH12 ARG A 26 6.923 -3.956 -6.255 1.00 71.51 H new ATOM 0 HH21 ARG A 26 3.851 -2.447 -7.114 1.00 74.34 H new ATOM 0 HH22 ARG A 26 4.977 -3.765 -7.454 1.00 74.34 H new ATOM 441 N LYS A 27 6.820 -0.430 0.818 1.00 73.11 N ATOM 442 CA LYS A 27 7.318 -1.408 1.781 1.00 60.15 C ATOM 443 C LYS A 27 6.515 -1.347 3.084 1.00 53.11 C ATOM 444 O LYS A 27 6.335 -2.355 3.766 1.00 70.34 O ATOM 445 CB LYS A 27 8.807 -1.154 2.046 1.00 3.40 C ATOM 446 CG LYS A 27 9.456 -2.135 3.012 1.00 1.05 C ATOM 447 CD LYS A 27 10.969 -1.966 3.042 1.00 1.24 C ATOM 448 CE LYS A 27 11.380 -0.567 3.484 1.00 1.01 C ATOM 449 NZ LYS A 27 12.845 -0.346 3.340 1.00 21.50 N ATOM 0 H LYS A 27 7.467 0.334 0.626 1.00 73.11 H new ATOM 0 HA LYS A 27 7.197 -2.408 1.365 1.00 60.15 H new ATOM 0 HB2 LYS A 27 9.343 -1.191 1.097 1.00 3.40 H new ATOM 0 HB3 LYS A 27 8.925 -0.145 2.440 1.00 3.40 H new ATOM 0 HG2 LYS A 27 9.052 -1.984 4.013 1.00 1.05 H new ATOM 0 HG3 LYS A 27 9.208 -3.155 2.719 1.00 1.05 H new ATOM 0 HD2 LYS A 27 11.402 -2.702 3.719 1.00 1.24 H new ATOM 0 HD3 LYS A 27 11.376 -2.167 2.051 1.00 1.24 H new ATOM 0 HE2 LYS A 27 10.842 0.173 2.892 1.00 1.01 H new ATOM 0 HE3 LYS A 27 11.091 -0.415 4.524 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 13.083 0.617 3.651 1.00 21.50 H new ATOM 0 HZ2 LYS A 27 13.359 -1.036 3.924 1.00 21.50 H new ATOM 0 HZ3 LYS A 27 13.118 -0.465 2.343 1.00 21.50 H new ATOM 463 N ASN A 28 6.019 -0.160 3.406 1.00 23.42 N ATOM 464 CA ASN A 28 5.305 0.073 4.655 1.00 2.12 C ATOM 465 C ASN A 28 3.913 -0.551 4.590 1.00 2.21 C ATOM 466 O ASN A 28 3.488 -1.242 5.514 1.00 64.30 O ATOM 467 CB ASN A 28 5.227 1.583 4.925 1.00 23.31 C ATOM 468 CG ASN A 28 4.561 1.942 6.236 1.00 73.21 C ATOM 469 OD1 ASN A 28 4.529 1.150 7.177 1.00 4.32 O ATOM 470 ND2 ASN A 28 4.060 3.168 6.318 1.00 32.11 N ATOM 0 H ASN A 28 6.099 0.665 2.812 1.00 23.42 H new ATOM 0 HA ASN A 28 5.842 -0.398 5.478 1.00 2.12 H new ATOM 0 HB2 ASN A 28 6.236 1.995 4.917 1.00 23.31 H new ATOM 0 HB3 ASN A 28 4.682 2.059 4.110 1.00 23.31 H new ATOM 0 HD21 ASN A 28 3.628 3.485 7.186 1.00 32.11 H new ATOM 0 HD22 ASN A 28 4.107 3.793 5.513 1.00 32.11 H new ATOM 477 N THR A 29 3.218 -0.330 3.479 1.00 22.10 N ATOM 478 CA THR A 29 1.902 -0.923 3.275 1.00 51.45 C ATOM 479 C THR A 29 2.005 -2.432 3.131 1.00 22.35 C ATOM 480 O THR A 29 1.101 -3.163 3.534 1.00 72.24 O ATOM 481 CB THR A 29 1.224 -0.393 2.015 1.00 40.51 C ATOM 482 OG1 THR A 29 1.818 0.843 1.610 1.00 54.11 O ATOM 483 CG2 THR A 29 -0.254 -0.181 2.255 1.00 44.35 C ATOM 0 H THR A 29 3.543 0.254 2.708 1.00 22.10 H new ATOM 0 HA THR A 29 1.311 -0.655 4.151 1.00 51.45 H new ATOM 0 HB THR A 29 1.356 -1.133 1.226 1.00 40.51 H new ATOM 0 HG1 THR A 29 2.761 0.696 1.390 1.00 54.11 H new ATOM 0 HG21 THR A 29 -0.720 0.197 1.345 1.00 44.35 H new ATOM 0 HG22 THR A 29 -0.717 -1.128 2.533 1.00 44.35 H new ATOM 0 HG23 THR A 29 -0.392 0.541 3.060 1.00 44.35 H new ATOM 491 N ASP A 30 3.097 -2.887 2.524 1.00 42.41 N ATOM 492 CA ASP A 30 3.364 -4.313 2.393 1.00 11.42 C ATOM 493 C ASP A 30 3.312 -4.964 3.763 1.00 70.11 C ATOM 494 O ASP A 30 2.553 -5.904 3.992 1.00 4.30 O ATOM 495 CB ASP A 30 4.737 -4.542 1.754 1.00 3.44 C ATOM 496 CG ASP A 30 5.081 -6.012 1.607 1.00 21.24 C ATOM 497 OD1 ASP A 30 5.590 -6.609 2.585 1.00 12.12 O ATOM 498 OD2 ASP A 30 4.863 -6.564 0.513 1.00 14.15 O ATOM 0 H ASP A 30 3.812 -2.286 2.115 1.00 42.41 H new ATOM 0 HA ASP A 30 2.606 -4.760 1.750 1.00 11.42 H new ATOM 0 HB2 ASP A 30 4.759 -4.069 0.772 1.00 3.44 H new ATOM 0 HB3 ASP A 30 5.500 -4.054 2.360 1.00 3.44 H new ATOM 503 N ASN A 31 4.087 -4.413 4.683 1.00 65.22 N ATOM 504 CA ASN A 31 4.108 -4.897 6.054 1.00 71.21 C ATOM 505 C ASN A 31 2.779 -4.624 6.752 1.00 35.12 C ATOM 506 O ASN A 31 2.423 -5.315 7.707 1.00 34.24 O ATOM 507 CB ASN A 31 5.268 -4.272 6.836 1.00 11.32 C ATOM 508 CG ASN A 31 6.610 -4.878 6.466 1.00 61.55 C ATOM 509 OD1 ASN A 31 7.043 -5.863 7.066 1.00 12.13 O ATOM 510 ND2 ASN A 31 7.283 -4.298 5.484 1.00 15.13 N ATOM 0 H ASN A 31 4.712 -3.627 4.504 1.00 65.22 H new ATOM 0 HA ASN A 31 4.259 -5.976 6.025 1.00 71.21 H new ATOM 0 HB2 ASN A 31 5.293 -3.199 6.647 1.00 11.32 H new ATOM 0 HB3 ASN A 31 5.095 -4.404 7.904 1.00 11.32 H new ATOM 0 HD21 ASN A 31 8.192 -4.666 5.202 1.00 15.13 H new ATOM 0 HD22 ASN A 31 6.893 -3.484 5.010 1.00 15.13 H new ATOM 517 N TYR A 32 2.034 -3.629 6.274 1.00 55.42 N ATOM 518 CA TYR A 32 0.729 -3.331 6.848 1.00 31.02 C ATOM 519 C TYR A 32 -0.261 -4.437 6.511 1.00 25.13 C ATOM 520 O TYR A 32 -1.011 -4.900 7.368 1.00 33.13 O ATOM 521 CB TYR A 32 0.186 -1.985 6.353 1.00 42.23 C ATOM 522 CG TYR A 32 -1.239 -1.742 6.799 1.00 12.21 C ATOM 523 CD1 TYR A 32 -1.525 -1.463 8.129 1.00 44.23 C ATOM 524 CD2 TYR A 32 -2.297 -1.815 5.900 1.00 71.21 C ATOM 525 CE1 TYR A 32 -2.824 -1.270 8.551 1.00 3.45 C ATOM 526 CE2 TYR A 32 -3.600 -1.618 6.317 1.00 54.05 C ATOM 527 CZ TYR A 32 -3.856 -1.344 7.643 1.00 13.42 C ATOM 528 OH TYR A 32 -5.153 -1.151 8.066 1.00 63.33 O ATOM 0 H TYR A 32 2.309 -3.024 5.500 1.00 55.42 H new ATOM 0 HA TYR A 32 0.854 -3.269 7.929 1.00 31.02 H new ATOM 0 HB2 TYR A 32 0.822 -1.181 6.723 1.00 42.23 H new ATOM 0 HB3 TYR A 32 0.234 -1.954 5.264 1.00 42.23 H new ATOM 0 HD1 TYR A 32 -0.718 -1.396 8.844 1.00 44.23 H new ATOM 0 HD2 TYR A 32 -2.098 -2.029 4.860 1.00 71.21 H new ATOM 0 HE1 TYR A 32 -3.031 -1.062 9.590 1.00 3.45 H new ATOM 0 HE2 TYR A 32 -4.412 -1.678 5.608 1.00 54.05 H new ATOM 0 HH TYR A 32 -5.762 -1.235 7.303 1.00 63.33 H new ATOM 538 N ALA A 33 -0.259 -4.856 5.257 1.00 11.21 N ATOM 539 CA ALA A 33 -1.148 -5.912 4.814 1.00 11.04 C ATOM 540 C ALA A 33 -0.847 -7.202 5.566 1.00 34.32 C ATOM 541 O ALA A 33 -1.754 -7.927 5.963 1.00 45.02 O ATOM 542 CB ALA A 33 -1.030 -6.113 3.316 1.00 51.21 C ATOM 0 H ALA A 33 0.349 -4.480 4.529 1.00 11.21 H new ATOM 0 HA ALA A 33 -2.176 -5.622 5.032 1.00 11.04 H new ATOM 0 HB1 ALA A 33 -1.704 -6.909 3.002 1.00 51.21 H new ATOM 0 HB2 ALA A 33 -1.296 -5.189 2.803 1.00 51.21 H new ATOM 0 HB3 ALA A 33 -0.005 -6.386 3.065 1.00 51.21 H new ATOM 548 N ARG A 34 0.438 -7.462 5.790 1.00 34.33 N ATOM 549 CA ARG A 34 0.871 -8.630 6.558 1.00 12.54 C ATOM 550 C ARG A 34 0.390 -8.517 7.998 1.00 24.20 C ATOM 551 O ARG A 34 0.083 -9.518 8.647 1.00 40.54 O ATOM 552 CB ARG A 34 2.397 -8.746 6.517 1.00 42.12 C ATOM 553 CG ARG A 34 2.944 -8.625 5.112 1.00 54.40 C ATOM 554 CD ARG A 34 4.459 -8.525 5.086 1.00 52.45 C ATOM 555 NE ARG A 34 5.109 -9.823 4.884 1.00 2.24 N ATOM 556 CZ ARG A 34 6.052 -10.043 3.966 1.00 73.14 C ATOM 557 NH1 ARG A 34 6.411 -9.074 3.129 1.00 30.24 N ATOM 558 NH2 ARG A 34 6.623 -11.242 3.873 1.00 3.30 N ATOM 0 H ARG A 34 1.202 -6.878 5.450 1.00 34.33 H new ATOM 0 HA ARG A 34 0.438 -9.526 6.114 1.00 12.54 H new ATOM 0 HB2 ARG A 34 2.835 -7.969 7.143 1.00 42.12 H new ATOM 0 HB3 ARG A 34 2.698 -9.704 6.940 1.00 42.12 H new ATOM 0 HG2 ARG A 34 2.630 -9.490 4.527 1.00 54.40 H new ATOM 0 HG3 ARG A 34 2.516 -7.744 4.633 1.00 54.40 H new ATOM 0 HD2 ARG A 34 4.760 -7.845 4.289 1.00 52.45 H new ATOM 0 HD3 ARG A 34 4.806 -8.092 6.024 1.00 52.45 H new ATOM 0 HE ARG A 34 4.825 -10.602 5.478 1.00 2.24 H new ATOM 0 HH11 ARG A 34 5.965 -8.158 3.187 1.00 30.24 H new ATOM 0 HH12 ARG A 34 7.132 -9.246 2.429 1.00 30.24 H new ATOM 0 HH21 ARG A 34 6.340 -11.992 4.503 1.00 3.30 H new ATOM 0 HH22 ARG A 34 7.344 -11.411 3.171 1.00 3.30 H new ATOM 572 N GLU A 35 0.297 -7.284 8.478 1.00 34.12 N ATOM 573 CA GLU A 35 -0.140 -7.023 9.838 1.00 52.34 C ATOM 574 C GLU A 35 -1.625 -7.354 10.004 1.00 30.43 C ATOM 575 O GLU A 35 -2.049 -7.850 11.049 1.00 43.31 O ATOM 576 CB GLU A 35 0.124 -5.560 10.214 1.00 55.11 C ATOM 577 CG GLU A 35 -0.334 -5.192 11.619 1.00 32.51 C ATOM 578 CD GLU A 35 -0.147 -3.723 11.939 1.00 63.40 C ATOM 579 OE1 GLU A 35 -0.994 -2.909 11.521 1.00 31.15 O ATOM 580 OE2 GLU A 35 0.834 -3.382 12.630 1.00 52.13 O ATOM 0 H GLU A 35 0.520 -6.446 7.940 1.00 34.12 H new ATOM 0 HA GLU A 35 0.432 -7.665 10.508 1.00 52.34 H new ATOM 0 HB2 GLU A 35 1.192 -5.360 10.126 1.00 55.11 H new ATOM 0 HB3 GLU A 35 -0.382 -4.914 9.497 1.00 55.11 H new ATOM 0 HG2 GLU A 35 -1.387 -5.451 11.731 1.00 32.51 H new ATOM 0 HG3 GLU A 35 0.220 -5.789 12.343 1.00 32.51 H new ATOM 587 N ILE A 36 -2.412 -7.085 8.966 1.00 3.54 N ATOM 588 CA ILE A 36 -3.849 -7.339 9.011 1.00 12.32 C ATOM 589 C ILE A 36 -4.208 -8.689 8.387 1.00 42.44 C ATOM 590 O ILE A 36 -5.380 -9.068 8.336 1.00 53.32 O ATOM 591 CB ILE A 36 -4.654 -6.218 8.316 1.00 31.25 C ATOM 592 CG1 ILE A 36 -4.181 -6.027 6.872 1.00 1.05 C ATOM 593 CG2 ILE A 36 -4.530 -4.921 9.100 1.00 25.13 C ATOM 594 CD1 ILE A 36 -4.950 -4.966 6.117 1.00 34.23 C ATOM 0 H ILE A 36 -2.080 -6.692 8.085 1.00 3.54 H new ATOM 0 HA ILE A 36 -4.121 -7.359 10.066 1.00 12.32 H new ATOM 0 HB ILE A 36 -5.704 -6.509 8.290 1.00 31.25 H new ATOM 0 HG12 ILE A 36 -3.124 -5.763 6.877 1.00 1.05 H new ATOM 0 HG13 ILE A 36 -4.270 -6.975 6.341 1.00 1.05 H new ATOM 0 HG21 ILE A 36 -5.101 -4.138 8.601 1.00 25.13 H new ATOM 0 HG22 ILE A 36 -4.918 -5.067 10.108 1.00 25.13 H new ATOM 0 HG23 ILE A 36 -3.482 -4.627 9.154 1.00 25.13 H new ATOM 0 HD11 ILE A 36 -4.560 -4.887 5.102 1.00 34.23 H new ATOM 0 HD12 ILE A 36 -6.005 -5.238 6.080 1.00 34.23 H new ATOM 0 HD13 ILE A 36 -4.841 -4.007 6.624 1.00 34.23 H new ATOM 606 N GLY A 37 -3.202 -9.411 7.910 1.00 60.03 N ATOM 607 CA GLY A 37 -3.429 -10.752 7.394 1.00 62.01 C ATOM 608 C GLY A 37 -3.860 -10.776 5.937 1.00 44.53 C ATOM 609 O GLY A 37 -4.388 -11.781 5.458 1.00 32.15 O ATOM 0 H GLY A 37 -2.233 -9.095 7.870 1.00 60.03 H new ATOM 0 HA2 GLY A 37 -2.514 -11.335 7.504 1.00 62.01 H new ATOM 0 HA3 GLY A 37 -4.193 -11.241 7.999 1.00 62.01 H new ATOM 613 N GLU A 38 -3.626 -9.684 5.228 1.00 33.13 N ATOM 614 CA GLU A 38 -3.989 -9.593 3.821 1.00 73.13 C ATOM 615 C GLU A 38 -2.806 -9.970 2.934 1.00 23.20 C ATOM 616 O GLU A 38 -1.719 -9.407 3.064 1.00 30.22 O ATOM 617 CB GLU A 38 -4.466 -8.180 3.473 1.00 45.11 C ATOM 618 CG GLU A 38 -5.763 -7.782 4.156 1.00 31.12 C ATOM 619 CD GLU A 38 -6.927 -8.652 3.739 1.00 4.51 C ATOM 620 OE1 GLU A 38 -7.506 -8.398 2.666 1.00 53.04 O ATOM 621 OE2 GLU A 38 -7.273 -9.589 4.486 1.00 2.11 O ATOM 0 H GLU A 38 -3.185 -8.845 5.604 1.00 33.13 H new ATOM 0 HA GLU A 38 -4.804 -10.294 3.641 1.00 73.13 H new ATOM 0 HB2 GLU A 38 -3.689 -7.467 3.748 1.00 45.11 H new ATOM 0 HB3 GLU A 38 -4.598 -8.107 2.393 1.00 45.11 H new ATOM 0 HG2 GLU A 38 -5.635 -7.845 5.237 1.00 31.12 H new ATOM 0 HG3 GLU A 38 -5.989 -6.742 3.922 1.00 31.12 H new ATOM 628 N PRO A 39 -2.998 -10.945 2.037 1.00 71.15 N ATOM 629 CA PRO A 39 -1.974 -11.366 1.083 1.00 43.55 C ATOM 630 C PRO A 39 -1.969 -10.495 -0.173 1.00 32.23 C ATOM 631 O PRO A 39 -1.006 -10.494 -0.944 1.00 62.14 O ATOM 632 CB PRO A 39 -2.383 -12.809 0.732 1.00 44.21 C ATOM 633 CG PRO A 39 -3.669 -13.077 1.462 1.00 55.01 C ATOM 634 CD PRO A 39 -4.213 -11.745 1.890 1.00 50.50 C ATOM 0 HA PRO A 39 -0.969 -11.284 1.497 1.00 43.55 H new ATOM 0 HB2 PRO A 39 -2.516 -12.924 -0.344 1.00 44.21 H new ATOM 0 HB3 PRO A 39 -1.610 -13.516 1.035 1.00 44.21 H new ATOM 0 HG2 PRO A 39 -4.379 -13.595 0.817 1.00 55.01 H new ATOM 0 HG3 PRO A 39 -3.496 -13.719 2.326 1.00 55.01 H new ATOM 0 HD2 PRO A 39 -4.890 -11.324 1.146 1.00 50.50 H new ATOM 0 HD3 PRO A 39 -4.770 -11.814 2.824 1.00 50.50 H new ATOM 642 N VAL A 40 -3.052 -9.759 -0.374 1.00 31.31 N ATOM 643 CA VAL A 40 -3.205 -8.914 -1.546 1.00 2.41 C ATOM 644 C VAL A 40 -3.432 -7.471 -1.121 1.00 51.23 C ATOM 645 O VAL A 40 -4.298 -7.191 -0.290 1.00 31.30 O ATOM 646 CB VAL A 40 -4.393 -9.372 -2.425 1.00 54.00 C ATOM 647 CG1 VAL A 40 -4.502 -8.521 -3.682 1.00 21.21 C ATOM 648 CG2 VAL A 40 -4.268 -10.845 -2.787 1.00 62.43 C ATOM 0 H VAL A 40 -3.845 -9.731 0.267 1.00 31.31 H new ATOM 0 HA VAL A 40 -2.289 -8.994 -2.131 1.00 2.41 H new ATOM 0 HB VAL A 40 -5.306 -9.240 -1.844 1.00 54.00 H new ATOM 0 HG11 VAL A 40 -5.345 -8.864 -4.282 1.00 21.21 H new ATOM 0 HG12 VAL A 40 -4.655 -7.478 -3.403 1.00 21.21 H new ATOM 0 HG13 VAL A 40 -3.584 -8.610 -4.262 1.00 21.21 H new ATOM 0 HG21 VAL A 40 -5.116 -11.141 -3.405 1.00 62.43 H new ATOM 0 HG22 VAL A 40 -3.342 -11.007 -3.339 1.00 62.43 H new ATOM 0 HG23 VAL A 40 -4.256 -11.444 -1.876 1.00 62.43 H new ATOM 658 N VAL A 41 -2.654 -6.562 -1.684 1.00 63.14 N ATOM 659 CA VAL A 41 -2.783 -5.151 -1.359 1.00 54.31 C ATOM 660 C VAL A 41 -3.760 -4.482 -2.318 1.00 31.03 C ATOM 661 O VAL A 41 -3.419 -4.168 -3.461 1.00 11.13 O ATOM 662 CB VAL A 41 -1.422 -4.422 -1.408 1.00 4.21 C ATOM 663 CG1 VAL A 41 -1.571 -2.969 -0.980 1.00 24.04 C ATOM 664 CG2 VAL A 41 -0.401 -5.136 -0.531 1.00 23.23 C ATOM 0 H VAL A 41 -1.927 -6.775 -2.367 1.00 63.14 H new ATOM 0 HA VAL A 41 -3.162 -5.082 -0.339 1.00 54.31 H new ATOM 0 HB VAL A 41 -1.064 -4.438 -2.437 1.00 4.21 H new ATOM 0 HG11 VAL A 41 -0.600 -2.476 -1.022 1.00 24.04 H new ATOM 0 HG12 VAL A 41 -2.265 -2.462 -1.650 1.00 24.04 H new ATOM 0 HG13 VAL A 41 -1.955 -2.927 0.039 1.00 24.04 H new ATOM 0 HG21 VAL A 41 0.552 -4.608 -0.578 1.00 23.23 H new ATOM 0 HG22 VAL A 41 -0.756 -5.154 0.500 1.00 23.23 H new ATOM 0 HG23 VAL A 41 -0.268 -6.158 -0.886 1.00 23.23 H new ATOM 674 N THR A 42 -4.984 -4.298 -1.856 1.00 50.24 N ATOM 675 CA THR A 42 -6.027 -3.687 -2.663 1.00 63.33 C ATOM 676 C THR A 42 -6.107 -2.189 -2.393 1.00 31.44 C ATOM 677 O THR A 42 -5.390 -1.672 -1.533 1.00 41.00 O ATOM 678 CB THR A 42 -7.393 -4.323 -2.354 1.00 24.01 C ATOM 679 OG1 THR A 42 -7.721 -4.119 -0.972 1.00 52.41 O ATOM 680 CG2 THR A 42 -7.379 -5.813 -2.658 1.00 24.44 C ATOM 0 H THR A 42 -5.282 -4.565 -0.918 1.00 50.24 H new ATOM 0 HA THR A 42 -5.777 -3.854 -3.711 1.00 63.33 H new ATOM 0 HB THR A 42 -8.144 -3.847 -2.985 1.00 24.01 H new ATOM 0 HG1 THR A 42 -8.152 -4.924 -0.616 1.00 52.41 H new ATOM 0 HG21 THR A 42 -8.356 -6.240 -2.431 1.00 24.44 H new ATOM 0 HG22 THR A 42 -7.152 -5.967 -3.713 1.00 24.44 H new ATOM 0 HG23 THR A 42 -6.619 -6.302 -2.048 1.00 24.44 H new ATOM 688 N ALA A 43 -6.965 -1.490 -3.133 1.00 5.20 N ATOM 689 CA ALA A 43 -7.243 -0.090 -2.852 1.00 4.23 C ATOM 690 C ALA A 43 -7.745 0.085 -1.422 1.00 21.54 C ATOM 691 O ALA A 43 -7.388 1.046 -0.746 1.00 3.15 O ATOM 692 CB ALA A 43 -8.265 0.456 -3.833 1.00 14.53 C ATOM 0 H ALA A 43 -7.477 -1.872 -3.929 1.00 5.20 H new ATOM 0 HA ALA A 43 -6.314 0.469 -2.964 1.00 4.23 H new ATOM 0 HB1 ALA A 43 -8.461 1.504 -3.608 1.00 14.53 H new ATOM 0 HB2 ALA A 43 -7.878 0.369 -4.848 1.00 14.53 H new ATOM 0 HB3 ALA A 43 -9.191 -0.113 -3.748 1.00 14.53 H new ATOM 698 N ASP A 44 -8.562 -0.859 -0.968 1.00 75.33 N ATOM 699 CA ASP A 44 -9.105 -0.819 0.386 1.00 64.55 C ATOM 700 C ASP A 44 -7.995 -0.965 1.420 1.00 45.10 C ATOM 701 O ASP A 44 -7.918 -0.185 2.365 1.00 3.31 O ATOM 702 CB ASP A 44 -10.154 -1.917 0.583 1.00 71.15 C ATOM 703 CG ASP A 44 -10.745 -1.922 1.983 1.00 71.35 C ATOM 704 OD1 ASP A 44 -11.659 -1.109 2.254 1.00 65.12 O ATOM 705 OD2 ASP A 44 -10.321 -2.753 2.811 1.00 12.30 O ATOM 0 H ASP A 44 -8.864 -1.663 -1.519 1.00 75.33 H new ATOM 0 HA ASP A 44 -9.584 0.150 0.525 1.00 64.55 H new ATOM 0 HB2 ASP A 44 -10.955 -1.783 -0.144 1.00 71.15 H new ATOM 0 HB3 ASP A 44 -9.700 -2.887 0.382 1.00 71.15 H new ATOM 710 N VAL A 45 -7.128 -1.953 1.221 1.00 70.12 N ATOM 711 CA VAL A 45 -6.007 -2.186 2.131 1.00 42.44 C ATOM 712 C VAL A 45 -5.126 -0.942 2.247 1.00 20.15 C ATOM 713 O VAL A 45 -4.747 -0.539 3.347 1.00 51.24 O ATOM 714 CB VAL A 45 -5.144 -3.389 1.673 1.00 74.25 C ATOM 715 CG1 VAL A 45 -3.928 -3.565 2.574 1.00 23.14 C ATOM 716 CG2 VAL A 45 -5.973 -4.663 1.651 1.00 43.31 C ATOM 0 H VAL A 45 -7.178 -2.606 0.439 1.00 70.12 H new ATOM 0 HA VAL A 45 -6.433 -2.414 3.108 1.00 42.44 H new ATOM 0 HB VAL A 45 -4.792 -3.184 0.662 1.00 74.25 H new ATOM 0 HG11 VAL A 45 -3.340 -4.416 2.230 1.00 23.14 H new ATOM 0 HG12 VAL A 45 -3.316 -2.664 2.539 1.00 23.14 H new ATOM 0 HG13 VAL A 45 -4.257 -3.741 3.598 1.00 23.14 H new ATOM 0 HG21 VAL A 45 -5.350 -5.497 1.327 1.00 43.31 H new ATOM 0 HG22 VAL A 45 -6.357 -4.864 2.651 1.00 43.31 H new ATOM 0 HG23 VAL A 45 -6.807 -4.543 0.959 1.00 43.31 H new ATOM 726 N PHE A 46 -4.824 -0.325 1.110 1.00 4.00 N ATOM 727 CA PHE A 46 -3.991 0.874 1.090 1.00 24.24 C ATOM 728 C PHE A 46 -4.721 2.043 1.745 1.00 32.24 C ATOM 729 O PHE A 46 -4.113 2.868 2.427 1.00 22.13 O ATOM 730 CB PHE A 46 -3.606 1.231 -0.352 1.00 55.24 C ATOM 731 CG PHE A 46 -2.577 2.326 -0.458 1.00 11.24 C ATOM 732 CD1 PHE A 46 -1.224 2.025 -0.460 1.00 12.44 C ATOM 733 CD2 PHE A 46 -2.962 3.654 -0.571 1.00 50.13 C ATOM 734 CE1 PHE A 46 -0.274 3.025 -0.567 1.00 34.52 C ATOM 735 CE2 PHE A 46 -2.016 4.658 -0.676 1.00 12.10 C ATOM 736 CZ PHE A 46 -0.673 4.343 -0.676 1.00 13.34 C ATOM 0 H PHE A 46 -5.142 -0.634 0.191 1.00 4.00 H new ATOM 0 HA PHE A 46 -3.082 0.672 1.656 1.00 24.24 H new ATOM 0 HB2 PHE A 46 -3.224 0.338 -0.847 1.00 55.24 H new ATOM 0 HB3 PHE A 46 -4.503 1.536 -0.892 1.00 55.24 H new ATOM 0 HD1 PHE A 46 -0.907 0.996 -0.377 1.00 12.44 H new ATOM 0 HD2 PHE A 46 -4.012 3.907 -0.577 1.00 50.13 H new ATOM 0 HE1 PHE A 46 0.777 2.776 -0.565 1.00 34.52 H new ATOM 0 HE2 PHE A 46 -2.329 5.688 -0.758 1.00 12.10 H new ATOM 0 HZ PHE A 46 0.066 5.126 -0.761 1.00 13.34 H new ATOM 746 N ARG A 47 -6.028 2.103 1.537 1.00 23.25 N ATOM 747 CA ARG A 47 -6.847 3.161 2.103 1.00 53.32 C ATOM 748 C ARG A 47 -6.924 3.035 3.621 1.00 52.22 C ATOM 749 O ARG A 47 -6.802 4.026 4.341 1.00 42.52 O ATOM 750 CB ARG A 47 -8.249 3.123 1.495 1.00 1.35 C ATOM 751 CG ARG A 47 -9.155 4.249 1.965 1.00 21.13 C ATOM 752 CD ARG A 47 -10.499 4.201 1.260 1.00 1.34 C ATOM 753 NE ARG A 47 -11.380 5.293 1.672 1.00 0.31 N ATOM 754 CZ ARG A 47 -12.491 5.636 1.017 1.00 64.30 C ATOM 755 NH1 ARG A 47 -12.819 5.018 -0.112 1.00 44.42 N ATOM 756 NH2 ARG A 47 -13.261 6.611 1.480 1.00 42.44 N ATOM 0 H ARG A 47 -6.545 1.426 0.976 1.00 23.25 H new ATOM 0 HA ARG A 47 -6.384 4.119 1.865 1.00 53.32 H new ATOM 0 HB2 ARG A 47 -8.165 3.167 0.409 1.00 1.35 H new ATOM 0 HB3 ARG A 47 -8.715 2.169 1.740 1.00 1.35 H new ATOM 0 HG2 ARG A 47 -9.303 4.175 3.042 1.00 21.13 H new ATOM 0 HG3 ARG A 47 -8.675 5.209 1.775 1.00 21.13 H new ATOM 0 HD2 ARG A 47 -10.344 4.249 0.182 1.00 1.34 H new ATOM 0 HD3 ARG A 47 -10.983 3.247 1.470 1.00 1.34 H new ATOM 0 HE ARG A 47 -11.131 5.823 2.507 1.00 0.31 H new ATOM 0 HH11 ARG A 47 -12.221 4.279 -0.481 1.00 44.42 H new ATOM 0 HH12 ARG A 47 -13.669 5.283 -0.610 1.00 44.42 H new ATOM 0 HH21 ARG A 47 -13.004 7.100 2.338 1.00 42.44 H new ATOM 0 HH22 ARG A 47 -14.110 6.872 0.978 1.00 42.44 H new ATOM 770 N LYS A 48 -7.113 1.812 4.103 1.00 32.52 N ATOM 771 CA LYS A 48 -7.178 1.556 5.536 1.00 21.03 C ATOM 772 C LYS A 48 -5.820 1.784 6.177 1.00 1.13 C ATOM 773 O LYS A 48 -5.730 2.169 7.345 1.00 13.02 O ATOM 774 CB LYS A 48 -7.672 0.141 5.824 1.00 41.24 C ATOM 775 CG LYS A 48 -9.049 -0.139 5.250 1.00 73.01 C ATOM 776 CD LYS A 48 -9.755 -1.257 5.992 1.00 20.43 C ATOM 777 CE LYS A 48 -10.210 -0.799 7.369 1.00 42.13 C ATOM 778 NZ LYS A 48 -11.091 0.399 7.293 1.00 33.42 N ATOM 0 H LYS A 48 -7.224 0.982 3.521 1.00 32.52 H new ATOM 0 HA LYS A 48 -7.893 2.255 5.969 1.00 21.03 H new ATOM 0 HB2 LYS A 48 -6.961 -0.576 5.413 1.00 41.24 H new ATOM 0 HB3 LYS A 48 -7.696 -0.016 6.902 1.00 41.24 H new ATOM 0 HG2 LYS A 48 -9.653 0.767 5.298 1.00 73.01 H new ATOM 0 HG3 LYS A 48 -8.956 -0.404 4.197 1.00 73.01 H new ATOM 0 HD2 LYS A 48 -10.616 -1.594 5.415 1.00 20.43 H new ATOM 0 HD3 LYS A 48 -9.085 -2.111 6.092 1.00 20.43 H new ATOM 0 HE2 LYS A 48 -10.743 -1.611 7.864 1.00 42.13 H new ATOM 0 HE3 LYS A 48 -9.338 -0.570 7.982 1.00 42.13 H new ATOM 0 HZ1 LYS A 48 -11.865 0.305 7.981 1.00 33.42 H new ATOM 0 HZ2 LYS A 48 -10.537 1.252 7.510 1.00 33.42 H new ATOM 0 HZ3 LYS A 48 -11.487 0.478 6.335 1.00 33.42 H new ATOM 792 N ALA A 49 -4.762 1.528 5.413 1.00 43.30 N ATOM 793 CA ALA A 49 -3.410 1.827 5.866 1.00 42.41 C ATOM 794 C ALA A 49 -3.302 3.289 6.277 1.00 70.11 C ATOM 795 O ALA A 49 -2.693 3.613 7.294 1.00 65.34 O ATOM 796 CB ALA A 49 -2.392 1.512 4.781 1.00 21.52 C ATOM 0 H ALA A 49 -4.815 1.116 4.481 1.00 43.30 H new ATOM 0 HA ALA A 49 -3.195 1.199 6.731 1.00 42.41 H new ATOM 0 HB1 ALA A 49 -1.390 1.744 5.143 1.00 21.52 H new ATOM 0 HB2 ALA A 49 -2.449 0.454 4.524 1.00 21.52 H new ATOM 0 HB3 ALA A 49 -2.606 2.112 3.896 1.00 21.52 H new