USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 453 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 76 LYS NZ :NH3+ -174:sc= -0.654 (180deg=-1.25) USER MOD Set 1.2: A 78 SER OG : rot -60:sc= 2.03 USER MOD Set 2.1: A 70 CYS SG : rot 158:sc= 2.29 USER MOD Set 2.2: A 72 HIS :FLIP no HD1:sc= -0.328 F(o=-1.5,f=-0.83) USER MOD Set 2.3: A 73 CYS SG : rot -43:sc= 0.471 USER MOD Set 2.4: A 91 CYS SG : rot -135:sc= -0.877 USER MOD Set 2.5: A 94 HIS : no HE2:sc= -2.39! C(o=-0.83!,f=-2.8!) USER MOD Set 2.6: A 97 GLN :FLIP amide:sc= 0 F(o=-1.7,f=-0.83) USER MOD Set 3.1: A 43 CYS SG : rot -146:sc= 0.0149 USER MOD Set 3.2: A 46 CYS SG : rot -101:sc= 0.74 USER MOD Set 3.3: A 64 HIS : no HE2:sc= -1.56 K(o=-4.3,f=-7.5) USER MOD Set 3.4: A 67 CYS SG : rot -29:sc= -3.51! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.0283 F(o=-1.2,f=-0.028) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 167:sc= -0.0234 (180deg=-0.257) USER MOD Single : A 65 ASN : amide:sc= -0.0404 X(o=-0.04,f=-0.052) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0815 USER MOD Single : A 69 CYS SG : rot 62:sc= 0.258 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 HIS : no HD1:sc=-0.00735 X(o=-0.0074,f=0) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 SER OG : rot 42:sc= 0.396 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= -0.629 X(o=-0.63,f=-0.24) USER MOD Single : A 90 TYR OH : rot 150:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 GLN : amide:sc= -0.0297 X(o=-0.03,f=0) USER MOD ----------------------------------------------------------------- ATOM 92 N GLU A 41 -15.279 1.429 1.351 1.00 0.35 N ATOM 93 CA GLU A 41 -14.181 2.231 1.833 1.00 0.17 C ATOM 94 C GLU A 41 -13.529 2.890 0.657 1.00 0.12 C ATOM 95 O GLU A 41 -13.675 2.422 -0.449 1.00 0.15 O ATOM 96 CB GLU A 41 -13.180 1.284 2.468 1.00 0.50 C ATOM 97 CG GLU A 41 -13.738 0.501 3.633 1.00 0.23 C ATOM 98 CD GLU A 41 -13.854 1.341 4.878 1.00 0.75 C ATOM 99 OE1 GLU A 41 -14.830 2.105 5.013 1.00 1.13 O ATOM 100 OE2 GLU A 41 -12.971 1.270 5.730 1.00 1.27 O ATOM 0 HA GLU A 41 -14.520 2.983 2.545 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -12.823 0.586 1.711 1.00 0.50 H new ATOM 0 HB3 GLU A 41 -12.316 1.856 2.807 1.00 0.50 H new ATOM 0 HG2 GLU A 41 -14.720 0.109 3.368 1.00 0.23 H new ATOM 0 HG3 GLU A 41 -13.096 -0.357 3.834 1.00 0.23 H new ATOM 107 N THR A 42 -12.855 3.961 0.854 1.00 0.11 N ATOM 108 CA THR A 42 -12.149 4.524 -0.238 1.00 0.10 C ATOM 109 C THR A 42 -10.657 4.285 -0.002 1.00 0.09 C ATOM 110 O THR A 42 -10.164 4.380 1.128 1.00 0.11 O ATOM 111 CB THR A 42 -12.442 6.007 -0.436 1.00 0.13 C ATOM 112 OG1 THR A 42 -13.736 6.330 0.146 1.00 0.15 O ATOM 113 CG2 THR A 42 -12.524 6.280 -1.930 1.00 0.14 C ATOM 0 H THR A 42 -12.776 4.458 1.741 1.00 0.11 H new ATOM 0 HA THR A 42 -12.479 4.040 -1.157 1.00 0.10 H new ATOM 0 HB THR A 42 -11.660 6.602 0.035 1.00 0.13 H new ATOM 0 HG1 THR A 42 -13.923 7.284 0.020 1.00 0.15 H new ATOM 0 HG21 THR A 42 -12.733 7.337 -2.096 1.00 0.14 H new ATOM 0 HG22 THR A 42 -11.576 6.020 -2.400 1.00 0.14 H new ATOM 0 HG23 THR A 42 -13.322 5.679 -2.366 1.00 0.14 H new ATOM 121 N CYS A 43 -9.972 3.978 -1.053 1.00 0.07 N ATOM 122 CA CYS A 43 -8.610 3.529 -1.009 1.00 0.06 C ATOM 123 C CYS A 43 -7.608 4.668 -0.958 1.00 0.09 C ATOM 124 O CYS A 43 -7.822 5.711 -1.529 1.00 0.11 O ATOM 125 CB CYS A 43 -8.404 2.636 -2.221 1.00 0.06 C ATOM 126 SG CYS A 43 -6.757 2.511 -2.874 1.00 0.08 S ATOM 0 H CYS A 43 -10.352 4.033 -1.998 1.00 0.07 H new ATOM 0 HA CYS A 43 -8.432 2.977 -0.086 1.00 0.06 H new ATOM 0 HB2 CYS A 43 -8.740 1.632 -1.961 1.00 0.06 H new ATOM 0 HB3 CYS A 43 -9.056 2.994 -3.018 1.00 0.06 H new ATOM 0 HG CYS A 43 -6.812 2.367 -4.165 1.00 0.08 H new ATOM 131 N ALA A 44 -6.508 4.442 -0.265 1.00 0.09 N ATOM 132 CA ALA A 44 -5.454 5.435 -0.154 1.00 0.12 C ATOM 133 C ALA A 44 -4.322 5.198 -1.149 1.00 0.12 C ATOM 134 O ALA A 44 -3.475 6.068 -1.353 1.00 0.14 O ATOM 135 CB ALA A 44 -4.893 5.428 1.231 1.00 0.13 C ATOM 0 H ALA A 44 -6.320 3.572 0.234 1.00 0.09 H new ATOM 0 HA ALA A 44 -5.903 6.402 -0.381 1.00 0.12 H new ATOM 0 HB1 ALA A 44 -4.103 6.175 1.307 1.00 0.13 H new ATOM 0 HB2 ALA A 44 -5.683 5.661 1.945 1.00 0.13 H new ATOM 0 HB3 ALA A 44 -4.483 4.443 1.453 1.00 0.13 H new ATOM 141 N ALA A 45 -4.308 4.032 -1.777 1.00 0.11 N ATOM 142 CA ALA A 45 -3.220 3.676 -2.674 1.00 0.12 C ATOM 143 C ALA A 45 -3.562 3.986 -4.121 1.00 0.13 C ATOM 144 O ALA A 45 -2.687 4.074 -4.970 1.00 0.14 O ATOM 145 CB ALA A 45 -2.854 2.215 -2.493 1.00 0.12 C ATOM 0 H ALA A 45 -5.033 3.321 -1.683 1.00 0.11 H new ATOM 0 HA ALA A 45 -2.353 4.285 -2.417 1.00 0.12 H new ATOM 0 HB1 ALA A 45 -2.038 1.958 -3.169 1.00 0.12 H new ATOM 0 HB2 ALA A 45 -2.540 2.043 -1.463 1.00 0.12 H new ATOM 0 HB3 ALA A 45 -3.720 1.592 -2.716 1.00 0.12 H new ATOM 151 N CYS A 46 -4.840 4.124 -4.392 1.00 0.12 N ATOM 152 CA CYS A 46 -5.307 4.455 -5.713 1.00 0.13 C ATOM 153 C CYS A 46 -6.596 5.309 -5.690 1.00 0.13 C ATOM 154 O CYS A 46 -7.120 5.675 -6.730 1.00 0.14 O ATOM 155 CB CYS A 46 -5.381 3.188 -6.621 1.00 0.12 C ATOM 156 SG CYS A 46 -6.842 2.108 -6.513 1.00 0.11 S ATOM 0 H CYS A 46 -5.582 4.009 -3.702 1.00 0.12 H new ATOM 0 HA CYS A 46 -4.567 5.106 -6.179 1.00 0.13 H new ATOM 0 HB2 CYS A 46 -5.293 3.519 -7.656 1.00 0.12 H new ATOM 0 HB3 CYS A 46 -4.504 2.577 -6.406 1.00 0.12 H new ATOM 0 HG CYS A 46 -6.558 1.065 -5.790 1.00 0.11 H new ATOM 161 N GLN A 47 -7.058 5.664 -4.463 1.00 0.12 N ATOM 162 CA GLN A 47 -8.267 6.511 -4.230 1.00 0.13 C ATOM 163 C GLN A 47 -9.528 6.081 -4.969 1.00 0.12 C ATOM 164 O GLN A 47 -10.347 6.905 -5.386 1.00 0.14 O ATOM 165 CB GLN A 47 -7.978 7.977 -4.422 1.00 0.15 C ATOM 166 CG GLN A 47 -7.016 8.527 -3.390 1.00 0.15 C ATOM 167 CD GLN A 47 -6.527 9.927 -3.693 1.00 0.19 C ATOM 168 OE1 GLN A 47 -6.342 10.240 -4.950 1.00 1.04 O flip ATOM 169 NE2 GLN A 47 -6.266 10.712 -2.776 1.00 1.17 N flip ATOM 0 H GLN A 47 -6.602 5.371 -3.599 1.00 0.12 H new ATOM 0 HA GLN A 47 -8.504 6.341 -3.180 1.00 0.13 H new ATOM 0 HB2 GLN A 47 -7.563 8.133 -5.418 1.00 0.15 H new ATOM 0 HB3 GLN A 47 -8.913 8.536 -4.375 1.00 0.15 H new ATOM 0 HG2 GLN A 47 -7.504 8.526 -2.415 1.00 0.15 H new ATOM 0 HG3 GLN A 47 -6.157 7.860 -3.317 1.00 0.15 H new ATOM 0 HE21 GLN A 47 -6.423 10.435 -1.807 1.00 1.17 H new ATOM 0 HE22 GLN A 47 -5.894 11.638 -2.988 1.00 1.17 H new ATOM 178 N LYS A 48 -9.692 4.805 -5.093 1.00 0.11 N ATOM 179 CA LYS A 48 -10.846 4.227 -5.720 1.00 0.11 C ATOM 180 C LYS A 48 -11.580 3.498 -4.651 1.00 0.09 C ATOM 181 O LYS A 48 -10.969 3.111 -3.654 1.00 0.07 O ATOM 182 CB LYS A 48 -10.431 3.273 -6.839 1.00 0.12 C ATOM 183 CG LYS A 48 -9.597 3.928 -7.939 1.00 0.14 C ATOM 184 CD LYS A 48 -10.304 5.126 -8.584 1.00 0.17 C ATOM 185 CE LYS A 48 -11.611 4.737 -9.256 1.00 0.21 C ATOM 186 NZ LYS A 48 -12.322 5.910 -9.805 1.00 1.20 N ATOM 0 H LYS A 48 -9.018 4.118 -4.757 1.00 0.11 H new ATOM 0 HA LYS A 48 -11.473 4.993 -6.176 1.00 0.11 H new ATOM 0 HB2 LYS A 48 -9.862 2.450 -6.408 1.00 0.12 H new ATOM 0 HB3 LYS A 48 -11.327 2.842 -7.285 1.00 0.12 H new ATOM 0 HG2 LYS A 48 -8.645 4.255 -7.521 1.00 0.14 H new ATOM 0 HG3 LYS A 48 -9.371 3.188 -8.707 1.00 0.14 H new ATOM 0 HD2 LYS A 48 -10.501 5.881 -7.823 1.00 0.17 H new ATOM 0 HD3 LYS A 48 -9.642 5.581 -9.320 1.00 0.17 H new ATOM 0 HE2 LYS A 48 -11.409 4.027 -10.058 1.00 0.21 H new ATOM 0 HE3 LYS A 48 -12.252 4.229 -8.535 1.00 0.21 H new ATOM 0 HZ1 LYS A 48 -13.207 5.600 -10.254 1.00 1.20 H new ATOM 0 HZ2 LYS A 48 -12.538 6.576 -9.036 1.00 1.20 H new ATOM 0 HZ3 LYS A 48 -11.721 6.380 -10.512 1.00 1.20 H new ATOM 200 N THR A 49 -12.853 3.377 -4.789 1.00 0.11 N ATOM 201 CA THR A 49 -13.644 2.746 -3.793 1.00 0.10 C ATOM 202 C THR A 49 -13.340 1.246 -3.732 1.00 0.09 C ATOM 203 O THR A 49 -13.348 0.546 -4.764 1.00 0.10 O ATOM 204 CB THR A 49 -15.109 2.983 -4.067 1.00 0.13 C ATOM 205 OG1 THR A 49 -15.273 4.332 -4.556 1.00 0.14 O ATOM 206 CG2 THR A 49 -15.890 2.840 -2.784 1.00 0.14 C ATOM 0 H THR A 49 -13.376 3.713 -5.597 1.00 0.11 H new ATOM 0 HA THR A 49 -13.397 3.180 -2.824 1.00 0.10 H new ATOM 0 HB THR A 49 -15.468 2.261 -4.801 1.00 0.13 H new ATOM 0 HG1 THR A 49 -16.221 4.500 -4.740 1.00 0.14 H new ATOM 0 HG21 THR A 49 -16.948 3.011 -2.981 1.00 0.14 H new ATOM 0 HG22 THR A 49 -15.753 1.835 -2.385 1.00 0.14 H new ATOM 0 HG23 THR A 49 -15.534 3.570 -2.058 1.00 0.14 H new ATOM 214 N VAL A 50 -13.037 0.785 -2.545 1.00 0.07 N ATOM 215 CA VAL A 50 -12.689 -0.578 -2.302 1.00 0.07 C ATOM 216 C VAL A 50 -13.935 -1.274 -1.873 1.00 0.08 C ATOM 217 O VAL A 50 -14.704 -0.744 -1.054 1.00 0.08 O ATOM 218 CB VAL A 50 -11.645 -0.742 -1.159 1.00 0.06 C ATOM 219 CG1 VAL A 50 -10.736 -1.898 -1.466 1.00 0.06 C ATOM 220 CG2 VAL A 50 -10.858 0.522 -0.935 1.00 0.06 C ATOM 0 H VAL A 50 -13.027 1.366 -1.707 1.00 0.07 H new ATOM 0 HA VAL A 50 -12.252 -0.987 -3.213 1.00 0.07 H new ATOM 0 HB VAL A 50 -12.181 -0.948 -0.233 1.00 0.06 H new ATOM 0 HG11 VAL A 50 -10.006 -2.010 -0.664 1.00 0.06 H new ATOM 0 HG12 VAL A 50 -11.325 -2.811 -1.551 1.00 0.06 H new ATOM 0 HG13 VAL A 50 -10.216 -1.713 -2.406 1.00 0.06 H new ATOM 0 HG21 VAL A 50 -10.140 0.366 -0.129 1.00 0.06 H new ATOM 0 HG22 VAL A 50 -10.326 0.786 -1.849 1.00 0.06 H new ATOM 0 HG23 VAL A 50 -11.537 1.330 -0.664 1.00 0.06 H new ATOM 230 N TYR A 51 -14.161 -2.411 -2.404 1.00 0.09 N ATOM 231 CA TYR A 51 -15.332 -3.147 -2.079 1.00 0.11 C ATOM 232 C TYR A 51 -14.890 -4.300 -1.195 1.00 0.10 C ATOM 233 O TYR A 51 -13.709 -4.639 -1.241 1.00 0.10 O ATOM 234 CB TYR A 51 -16.019 -3.596 -3.380 1.00 0.14 C ATOM 235 CG TYR A 51 -16.254 -2.443 -4.338 1.00 0.23 C ATOM 236 CD1 TYR A 51 -17.044 -1.390 -3.965 1.00 0.21 C ATOM 237 CD2 TYR A 51 -15.665 -2.407 -5.595 1.00 0.43 C ATOM 238 CE1 TYR A 51 -17.257 -0.311 -4.800 1.00 0.32 C ATOM 239 CE2 TYR A 51 -15.871 -1.336 -6.447 1.00 0.57 C ATOM 240 CZ TYR A 51 -16.670 -0.287 -6.038 1.00 0.50 C ATOM 241 OH TYR A 51 -16.873 0.798 -6.873 1.00 0.64 O ATOM 0 H TYR A 51 -13.544 -2.865 -3.078 1.00 0.09 H new ATOM 0 HA TYR A 51 -16.071 -2.558 -1.535 1.00 0.11 H new ATOM 0 HB2 TYR A 51 -15.405 -4.352 -3.869 1.00 0.14 H new ATOM 0 HB3 TYR A 51 -16.973 -4.066 -3.140 1.00 0.14 H new ATOM 0 HD1 TYR A 51 -17.513 -1.403 -2.992 1.00 0.21 H new ATOM 0 HD2 TYR A 51 -15.037 -3.226 -5.912 1.00 0.43 H new ATOM 0 HE1 TYR A 51 -17.882 0.509 -4.479 1.00 0.32 H new ATOM 0 HE2 TYR A 51 -15.411 -1.321 -7.424 1.00 0.57 H new ATOM 0 HH TYR A 51 -16.387 0.660 -7.713 1.00 0.64 H new ATOM 251 N PRO A 52 -15.783 -4.910 -0.378 1.00 0.11 N ATOM 252 CA PRO A 52 -15.405 -5.951 0.611 1.00 0.12 C ATOM 253 C PRO A 52 -14.465 -7.042 0.074 1.00 0.15 C ATOM 254 O PRO A 52 -13.531 -7.435 0.753 1.00 0.16 O ATOM 255 CB PRO A 52 -16.738 -6.555 0.994 1.00 0.14 C ATOM 256 CG PRO A 52 -17.712 -5.436 0.858 1.00 0.14 C ATOM 257 CD PRO A 52 -17.228 -4.597 -0.298 1.00 0.13 C ATOM 0 HA PRO A 52 -14.840 -5.511 1.433 1.00 0.12 H new ATOM 0 HB2 PRO A 52 -16.998 -7.388 0.341 1.00 0.14 H new ATOM 0 HB3 PRO A 52 -16.719 -6.942 2.013 1.00 0.14 H new ATOM 0 HG2 PRO A 52 -18.717 -5.815 0.671 1.00 0.14 H new ATOM 0 HG3 PRO A 52 -17.759 -4.847 1.774 1.00 0.14 H new ATOM 0 HD2 PRO A 52 -17.745 -4.853 -1.223 1.00 0.13 H new ATOM 0 HD3 PRO A 52 -17.399 -3.535 -0.121 1.00 0.13 H new ATOM 265 N MET A 53 -14.673 -7.465 -1.158 1.00 0.17 N ATOM 266 CA MET A 53 -13.839 -8.492 -1.795 1.00 0.21 C ATOM 267 C MET A 53 -12.361 -8.052 -1.908 1.00 0.17 C ATOM 268 O MET A 53 -11.446 -8.882 -1.852 1.00 0.19 O ATOM 269 CB MET A 53 -14.388 -8.802 -3.192 1.00 0.27 C ATOM 270 CG MET A 53 -13.612 -9.864 -3.952 1.00 0.35 C ATOM 271 SD MET A 53 -14.181 -10.044 -5.657 1.00 0.46 S ATOM 272 CE MET A 53 -13.038 -11.279 -6.277 1.00 1.58 C ATOM 0 H MET A 53 -15.422 -7.113 -1.754 1.00 0.17 H new ATOM 0 HA MET A 53 -13.873 -9.383 -1.168 1.00 0.21 H new ATOM 0 HB2 MET A 53 -15.425 -9.125 -3.098 1.00 0.27 H new ATOM 0 HB3 MET A 53 -14.393 -7.884 -3.779 1.00 0.27 H new ATOM 0 HG2 MET A 53 -12.553 -9.607 -3.951 1.00 0.35 H new ATOM 0 HG3 MET A 53 -13.709 -10.820 -3.437 1.00 0.35 H new ATOM 0 HE1 MET A 53 -13.266 -11.494 -7.321 1.00 1.58 H new ATOM 0 HE2 MET A 53 -12.018 -10.903 -6.198 1.00 1.58 H new ATOM 0 HE3 MET A 53 -13.135 -12.192 -5.689 1.00 1.58 H new ATOM 282 N GLU A 54 -12.136 -6.756 -2.066 1.00 0.14 N ATOM 283 CA GLU A 54 -10.804 -6.231 -2.285 1.00 0.12 C ATOM 284 C GLU A 54 -10.277 -5.402 -1.111 1.00 0.09 C ATOM 285 O GLU A 54 -9.093 -5.074 -1.071 1.00 0.08 O ATOM 286 CB GLU A 54 -10.773 -5.425 -3.581 1.00 0.12 C ATOM 287 CG GLU A 54 -11.162 -6.256 -4.786 1.00 0.16 C ATOM 288 CD GLU A 54 -10.808 -5.613 -6.099 1.00 0.19 C ATOM 289 OE1 GLU A 54 -9.616 -5.526 -6.423 1.00 0.26 O ATOM 290 OE2 GLU A 54 -11.719 -5.200 -6.845 1.00 0.19 O ATOM 0 H GLU A 54 -12.868 -6.046 -2.046 1.00 0.14 H new ATOM 0 HA GLU A 54 -10.133 -7.086 -2.369 1.00 0.12 H new ATOM 0 HB2 GLU A 54 -11.451 -4.576 -3.494 1.00 0.12 H new ATOM 0 HB3 GLU A 54 -9.772 -5.020 -3.730 1.00 0.12 H new ATOM 0 HG2 GLU A 54 -10.670 -7.227 -4.722 1.00 0.16 H new ATOM 0 HG3 GLU A 54 -12.236 -6.440 -4.759 1.00 0.16 H new ATOM 297 N ARG A 55 -11.157 -5.061 -0.176 1.00 0.09 N ATOM 298 CA ARG A 55 -10.802 -4.224 0.971 1.00 0.08 C ATOM 299 C ARG A 55 -9.839 -4.898 1.939 1.00 0.08 C ATOM 300 O ARG A 55 -10.190 -5.793 2.712 1.00 0.10 O ATOM 301 CB ARG A 55 -12.048 -3.666 1.672 1.00 0.10 C ATOM 302 CG ARG A 55 -11.833 -3.181 3.091 1.00 0.16 C ATOM 303 CD ARG A 55 -13.154 -3.106 3.832 1.00 0.29 C ATOM 304 NE ARG A 55 -12.993 -2.710 5.235 1.00 0.45 N ATOM 305 CZ ARG A 55 -13.892 -2.940 6.201 1.00 0.81 C ATOM 306 NH1 ARG A 55 -14.921 -3.745 5.972 1.00 1.29 N ATOM 307 NH2 ARG A 55 -13.718 -2.425 7.410 1.00 0.89 N ATOM 0 H ARG A 55 -12.134 -5.354 -0.189 1.00 0.09 H new ATOM 0 HA ARG A 55 -10.251 -3.374 0.568 1.00 0.08 H new ATOM 0 HB2 ARG A 55 -12.438 -2.839 1.079 1.00 0.10 H new ATOM 0 HB3 ARG A 55 -12.815 -4.440 1.683 1.00 0.10 H new ATOM 0 HG2 ARG A 55 -11.154 -3.855 3.613 1.00 0.16 H new ATOM 0 HG3 ARG A 55 -11.360 -2.199 3.078 1.00 0.16 H new ATOM 0 HD2 ARG A 55 -13.808 -2.393 3.330 1.00 0.29 H new ATOM 0 HD3 ARG A 55 -13.647 -4.077 3.787 1.00 0.29 H new ATOM 0 HE ARG A 55 -12.134 -2.224 5.494 1.00 0.45 H new ATOM 0 HH11 ARG A 55 -15.028 -4.189 5.060 1.00 1.29 H new ATOM 0 HH12 ARG A 55 -15.605 -3.920 6.708 1.00 1.29 H new ATOM 0 HH21 ARG A 55 -12.898 -1.852 7.607 1.00 0.89 H new ATOM 0 HH22 ARG A 55 -14.404 -2.602 8.143 1.00 0.89 H new ATOM 321 N LEU A 56 -8.649 -4.463 1.845 1.00 0.08 N ATOM 322 CA LEU A 56 -7.552 -4.850 2.669 1.00 0.09 C ATOM 323 C LEU A 56 -7.087 -3.619 3.451 1.00 0.10 C ATOM 324 O LEU A 56 -7.389 -2.491 3.071 1.00 0.11 O ATOM 325 CB LEU A 56 -6.442 -5.420 1.738 1.00 0.11 C ATOM 326 CG LEU A 56 -5.046 -5.716 2.317 1.00 0.10 C ATOM 327 CD1 LEU A 56 -4.357 -6.711 1.435 1.00 0.11 C ATOM 328 CD2 LEU A 56 -4.194 -4.455 2.333 1.00 0.14 C ATOM 0 H LEU A 56 -8.383 -3.775 1.141 1.00 0.08 H new ATOM 0 HA LEU A 56 -7.821 -5.621 3.391 1.00 0.09 H new ATOM 0 HB2 LEU A 56 -6.821 -6.347 1.308 1.00 0.11 H new ATOM 0 HB3 LEU A 56 -6.312 -4.717 0.916 1.00 0.11 H new ATOM 0 HG LEU A 56 -5.167 -6.095 3.332 1.00 0.10 H new ATOM 0 HD11 LEU A 56 -3.367 -6.928 1.836 1.00 0.11 H new ATOM 0 HD12 LEU A 56 -4.942 -7.630 1.396 1.00 0.11 H new ATOM 0 HD13 LEU A 56 -4.260 -6.300 0.430 1.00 0.11 H new ATOM 0 HD21 LEU A 56 -3.212 -4.685 2.746 1.00 0.14 H new ATOM 0 HD22 LEU A 56 -4.082 -4.079 1.316 1.00 0.14 H new ATOM 0 HD23 LEU A 56 -4.678 -3.697 2.949 1.00 0.14 H new ATOM 340 N VAL A 57 -6.404 -3.826 4.539 1.00 0.12 N ATOM 341 CA VAL A 57 -5.841 -2.734 5.285 1.00 0.14 C ATOM 342 C VAL A 57 -4.357 -2.985 5.569 1.00 0.16 C ATOM 343 O VAL A 57 -3.987 -4.027 6.119 1.00 0.21 O ATOM 344 CB VAL A 57 -6.637 -2.430 6.608 1.00 0.17 C ATOM 345 CG1 VAL A 57 -6.806 -3.669 7.478 1.00 0.17 C ATOM 346 CG2 VAL A 57 -5.971 -1.311 7.404 1.00 0.22 C ATOM 0 H VAL A 57 -6.221 -4.749 4.934 1.00 0.12 H new ATOM 0 HA VAL A 57 -5.928 -1.842 4.665 1.00 0.14 H new ATOM 0 HB VAL A 57 -7.632 -2.103 6.306 1.00 0.17 H new ATOM 0 HG11 VAL A 57 -7.361 -3.408 8.379 1.00 0.17 H new ATOM 0 HG12 VAL A 57 -7.352 -4.432 6.923 1.00 0.17 H new ATOM 0 HG13 VAL A 57 -5.825 -4.055 7.755 1.00 0.17 H new ATOM 0 HG21 VAL A 57 -6.542 -1.122 8.313 1.00 0.22 H new ATOM 0 HG22 VAL A 57 -4.956 -1.607 7.668 1.00 0.22 H new ATOM 0 HG23 VAL A 57 -5.939 -0.404 6.800 1.00 0.22 H new ATOM 356 N ALA A 58 -3.508 -2.078 5.128 1.00 0.15 N ATOM 357 CA ALA A 58 -2.094 -2.163 5.469 1.00 0.18 C ATOM 358 C ALA A 58 -1.852 -1.037 6.459 1.00 0.22 C ATOM 359 O ALA A 58 -2.246 0.072 6.179 1.00 0.23 O ATOM 360 CB ALA A 58 -1.214 -2.013 4.204 1.00 0.19 C ATOM 0 H ALA A 58 -3.763 -1.283 4.541 1.00 0.15 H new ATOM 0 HA ALA A 58 -1.832 -3.130 5.899 1.00 0.18 H new ATOM 0 HB1 ALA A 58 -0.162 -2.080 4.482 1.00 0.19 H new ATOM 0 HB2 ALA A 58 -1.453 -2.808 3.498 1.00 0.19 H new ATOM 0 HB3 ALA A 58 -1.406 -1.046 3.740 1.00 0.19 H new ATOM 366 N ASP A 59 -1.121 -1.317 7.543 1.00 0.29 N ATOM 367 CA ASP A 59 -0.986 -0.462 8.766 1.00 0.37 C ATOM 368 C ASP A 59 -2.315 0.024 9.283 1.00 0.53 C ATOM 369 O ASP A 59 -2.810 -0.460 10.305 1.00 1.24 O ATOM 370 CB ASP A 59 0.102 0.670 8.772 1.00 0.33 C ATOM 371 CG ASP A 59 0.342 1.462 7.519 1.00 0.29 C ATOM 372 OD1 ASP A 59 -0.442 2.408 7.238 1.00 0.40 O ATOM 373 OD2 ASP A 59 1.387 1.196 6.831 1.00 0.36 O ATOM 0 H ASP A 59 -0.578 -2.177 7.613 1.00 0.29 H new ATOM 0 HA ASP A 59 -0.565 -1.176 9.474 1.00 0.37 H new ATOM 0 HB2 ASP A 59 -0.162 1.375 9.560 1.00 0.33 H new ATOM 0 HB3 ASP A 59 1.049 0.213 9.058 1.00 0.33 H new ATOM 378 N LYS A 60 -2.891 0.931 8.572 1.00 0.32 N ATOM 379 CA LYS A 60 -4.191 1.463 8.862 1.00 0.28 C ATOM 380 C LYS A 60 -4.726 2.268 7.664 1.00 0.21 C ATOM 381 O LYS A 60 -5.516 3.197 7.803 1.00 0.23 O ATOM 382 CB LYS A 60 -4.202 2.268 10.143 1.00 0.32 C ATOM 383 CG LYS A 60 -5.585 2.463 10.733 1.00 0.35 C ATOM 384 CD LYS A 60 -5.514 3.172 12.066 1.00 0.59 C ATOM 385 CE LYS A 60 -4.991 4.599 11.934 1.00 1.67 C ATOM 386 NZ LYS A 60 -5.839 5.435 11.052 1.00 2.54 N ATOM 0 H LYS A 60 -2.461 1.341 7.743 1.00 0.32 H new ATOM 0 HA LYS A 60 -4.867 0.624 9.026 1.00 0.28 H new ATOM 0 HB2 LYS A 60 -3.570 1.770 10.879 1.00 0.32 H new ATOM 0 HB3 LYS A 60 -3.758 3.245 9.951 1.00 0.32 H new ATOM 0 HG2 LYS A 60 -6.200 3.041 10.043 1.00 0.35 H new ATOM 0 HG3 LYS A 60 -6.070 1.495 10.858 1.00 0.35 H new ATOM 0 HD2 LYS A 60 -6.505 3.191 12.519 1.00 0.59 H new ATOM 0 HD3 LYS A 60 -4.867 2.611 12.740 1.00 0.59 H new ATOM 0 HE2 LYS A 60 -4.939 5.056 12.922 1.00 1.67 H new ATOM 0 HE3 LYS A 60 -3.975 4.575 11.540 1.00 1.67 H new ATOM 0 HZ1 LYS A 60 -5.578 6.435 11.166 1.00 2.54 H new ATOM 0 HZ2 LYS A 60 -5.697 5.150 10.062 1.00 2.54 H new ATOM 0 HZ3 LYS A 60 -6.839 5.307 11.309 1.00 2.54 H new ATOM 400 N LEU A 61 -4.264 1.908 6.504 1.00 0.17 N ATOM 401 CA LEU A 61 -4.715 2.479 5.264 1.00 0.13 C ATOM 402 C LEU A 61 -5.580 1.441 4.573 1.00 0.10 C ATOM 403 O LEU A 61 -5.151 0.286 4.404 1.00 0.10 O ATOM 404 CB LEU A 61 -3.525 2.822 4.393 1.00 0.16 C ATOM 405 CG LEU A 61 -2.489 3.782 4.989 1.00 0.19 C ATOM 406 CD1 LEU A 61 -1.307 3.928 4.054 1.00 0.19 C ATOM 407 CD2 LEU A 61 -3.110 5.141 5.257 1.00 0.23 C ATOM 0 H LEU A 61 -3.546 1.193 6.388 1.00 0.17 H new ATOM 0 HA LEU A 61 -5.281 3.393 5.444 1.00 0.13 H new ATOM 0 HB2 LEU A 61 -3.017 1.894 4.130 1.00 0.16 H new ATOM 0 HB3 LEU A 61 -3.897 3.256 3.465 1.00 0.16 H new ATOM 0 HG LEU A 61 -2.142 3.365 5.935 1.00 0.19 H new ATOM 0 HD11 LEU A 61 -0.580 4.613 4.491 1.00 0.19 H new ATOM 0 HD12 LEU A 61 -0.842 2.954 3.901 1.00 0.19 H new ATOM 0 HD13 LEU A 61 -1.647 4.322 3.096 1.00 0.19 H new ATOM 0 HD21 LEU A 61 -2.358 5.808 5.680 1.00 0.23 H new ATOM 0 HD22 LEU A 61 -3.483 5.561 4.323 1.00 0.23 H new ATOM 0 HD23 LEU A 61 -3.935 5.032 5.961 1.00 0.23 H new ATOM 419 N ILE A 62 -6.766 1.820 4.175 1.00 0.09 N ATOM 420 CA ILE A 62 -7.704 0.867 3.629 1.00 0.07 C ATOM 421 C ILE A 62 -7.634 0.916 2.110 1.00 0.06 C ATOM 422 O ILE A 62 -7.835 1.981 1.501 1.00 0.06 O ATOM 423 CB ILE A 62 -9.162 1.182 4.051 1.00 0.08 C ATOM 424 CG1 ILE A 62 -9.271 1.566 5.535 1.00 0.20 C ATOM 425 CG2 ILE A 62 -10.019 -0.020 3.793 1.00 0.11 C ATOM 426 CD1 ILE A 62 -8.884 0.479 6.510 1.00 0.46 C ATOM 0 H ILE A 62 -7.108 2.780 4.217 1.00 0.09 H new ATOM 0 HA ILE A 62 -7.435 -0.117 4.012 1.00 0.07 H new ATOM 0 HB ILE A 62 -9.498 2.035 3.462 1.00 0.08 H new ATOM 0 HG12 ILE A 62 -8.640 2.436 5.716 1.00 0.20 H new ATOM 0 HG13 ILE A 62 -10.298 1.868 5.741 1.00 0.20 H new ATOM 0 HG21 ILE A 62 -11.046 0.195 4.088 1.00 0.11 H new ATOM 0 HG22 ILE A 62 -9.990 -0.266 2.732 1.00 0.11 H new ATOM 0 HG23 ILE A 62 -9.645 -0.865 4.372 1.00 0.11 H new ATOM 0 HD11 ILE A 62 -8.995 0.848 7.530 1.00 0.46 H new ATOM 0 HD12 ILE A 62 -9.530 -0.387 6.365 1.00 0.46 H new ATOM 0 HD13 ILE A 62 -7.847 0.190 6.340 1.00 0.46 H new ATOM 438 N PHE A 63 -7.302 -0.201 1.511 1.00 0.05 N ATOM 439 CA PHE A 63 -7.156 -0.300 0.083 1.00 0.05 C ATOM 440 C PHE A 63 -7.238 -1.679 -0.523 1.00 0.04 C ATOM 441 O PHE A 63 -7.338 -2.674 0.160 1.00 0.05 O ATOM 442 CB PHE A 63 -5.984 0.497 -0.444 1.00 0.07 C ATOM 443 CG PHE A 63 -4.708 0.327 0.301 1.00 0.09 C ATOM 444 CD1 PHE A 63 -4.171 -0.909 0.637 1.00 0.11 C ATOM 445 CD2 PHE A 63 -4.049 1.448 0.683 1.00 0.10 C ATOM 446 CE1 PHE A 63 -2.993 -0.968 1.339 1.00 0.14 C ATOM 447 CE2 PHE A 63 -2.900 1.384 1.365 1.00 0.12 C ATOM 448 CZ PHE A 63 -2.357 0.191 1.699 1.00 0.13 C ATOM 0 H PHE A 63 -7.124 -1.074 2.007 1.00 0.05 H new ATOM 0 HA PHE A 63 -8.072 0.171 -0.275 1.00 0.05 H new ATOM 0 HB2 PHE A 63 -5.817 0.219 -1.485 1.00 0.07 H new ATOM 0 HB3 PHE A 63 -6.252 1.554 -0.435 1.00 0.07 H new ATOM 0 HD1 PHE A 63 -4.677 -1.818 0.348 1.00 0.11 H new ATOM 0 HD2 PHE A 63 -4.461 2.414 0.431 1.00 0.10 H new ATOM 0 HE1 PHE A 63 -2.569 -1.925 1.607 1.00 0.14 H new ATOM 0 HE2 PHE A 63 -2.399 2.297 1.653 1.00 0.12 H new ATOM 0 HZ PHE A 63 -1.427 0.152 2.247 1.00 0.13 H new ATOM 458 N HIS A 64 -7.248 -1.677 -1.830 1.00 0.04 N ATOM 459 CA HIS A 64 -7.238 -2.860 -2.661 1.00 0.04 C ATOM 460 C HIS A 64 -5.881 -3.530 -2.512 1.00 0.06 C ATOM 461 O HIS A 64 -4.834 -2.870 -2.550 1.00 0.08 O ATOM 462 CB HIS A 64 -7.386 -2.432 -4.144 1.00 0.05 C ATOM 463 CG HIS A 64 -8.537 -1.522 -4.452 1.00 0.05 C ATOM 464 ND1 HIS A 64 -8.470 -0.132 -4.287 1.00 0.06 N ATOM 465 CD2 HIS A 64 -9.765 -1.840 -4.902 1.00 0.06 C ATOM 466 CE1 HIS A 64 -9.655 0.327 -4.648 1.00 0.06 C ATOM 467 NE2 HIS A 64 -10.470 -0.666 -5.025 1.00 0.07 N ATOM 0 H HIS A 64 -7.264 -0.813 -2.372 1.00 0.04 H new ATOM 0 HA HIS A 64 -8.047 -3.530 -2.370 1.00 0.04 H new ATOM 0 HB2 HIS A 64 -6.465 -1.938 -4.453 1.00 0.05 H new ATOM 0 HB3 HIS A 64 -7.485 -3.331 -4.753 1.00 0.05 H new ATOM 0 HD1 HIS A 64 -7.673 0.412 -3.957 1.00 0.06 H new ATOM 0 HD2 HIS A 64 -10.129 -2.832 -5.125 1.00 0.06 H new ATOM 0 HE1 HIS A 64 -9.931 1.371 -4.640 1.00 0.06 H new ATOM 475 N ASN A 65 -5.904 -4.830 -2.344 1.00 0.06 N ATOM 476 CA ASN A 65 -4.684 -5.630 -2.225 1.00 0.07 C ATOM 477 C ASN A 65 -3.836 -5.528 -3.491 1.00 0.08 C ATOM 478 O ASN A 65 -2.617 -5.601 -3.451 1.00 0.10 O ATOM 479 CB ASN A 65 -5.019 -7.111 -1.921 1.00 0.09 C ATOM 480 CG ASN A 65 -5.816 -7.809 -3.020 1.00 0.15 C ATOM 481 OD1 ASN A 65 -7.044 -7.762 -3.026 1.00 1.06 O ATOM 482 ND2 ASN A 65 -5.139 -8.474 -3.929 1.00 1.07 N ATOM 0 H ASN A 65 -6.764 -5.375 -2.284 1.00 0.06 H new ATOM 0 HA ASN A 65 -4.107 -5.230 -1.392 1.00 0.07 H new ATOM 0 HB2 ASN A 65 -4.089 -7.657 -1.759 1.00 0.09 H new ATOM 0 HB3 ASN A 65 -5.584 -7.161 -0.990 1.00 0.09 H new ATOM 0 HD21 ASN A 65 -5.633 -8.972 -4.670 1.00 1.07 H new ATOM 0 HD22 ASN A 65 -4.120 -8.492 -3.894 1.00 1.07 H new ATOM 489 N SER A 66 -4.496 -5.399 -4.600 1.00 0.09 N ATOM 490 CA SER A 66 -3.878 -5.306 -5.877 1.00 0.12 C ATOM 491 C SER A 66 -3.245 -3.936 -6.217 1.00 0.11 C ATOM 492 O SER A 66 -2.526 -3.837 -7.212 1.00 0.15 O ATOM 493 CB SER A 66 -4.895 -5.710 -6.918 1.00 0.16 C ATOM 494 OG SER A 66 -6.135 -5.055 -6.676 1.00 0.17 O ATOM 0 H SER A 66 -5.514 -5.355 -4.637 1.00 0.09 H new ATOM 0 HA SER A 66 -3.023 -5.982 -5.864 1.00 0.12 H new ATOM 0 HB2 SER A 66 -4.529 -5.455 -7.912 1.00 0.16 H new ATOM 0 HB3 SER A 66 -5.037 -6.791 -6.898 1.00 0.16 H new ATOM 0 HG SER A 66 -6.785 -5.324 -7.358 1.00 0.17 H new ATOM 500 N CYS A 67 -3.447 -2.889 -5.419 1.00 0.08 N ATOM 501 CA CYS A 67 -3.038 -1.584 -5.936 1.00 0.09 C ATOM 502 C CYS A 67 -1.731 -1.020 -5.411 1.00 0.10 C ATOM 503 O CYS A 67 -0.996 -0.377 -6.177 1.00 0.20 O ATOM 504 CB CYS A 67 -4.159 -0.545 -5.875 1.00 0.09 C ATOM 505 SG CYS A 67 -4.924 -0.316 -4.286 1.00 0.07 S ATOM 0 H CYS A 67 -3.858 -2.906 -4.485 1.00 0.08 H new ATOM 0 HA CYS A 67 -2.824 -1.808 -6.981 1.00 0.09 H new ATOM 0 HB2 CYS A 67 -3.757 0.413 -6.204 1.00 0.09 H new ATOM 0 HB3 CYS A 67 -4.931 -0.830 -6.590 1.00 0.09 H new ATOM 0 HG CYS A 67 -4.855 -1.423 -3.608 1.00 0.07 H new ATOM 510 N PHE A 68 -1.391 -1.272 -4.162 1.00 0.09 N ATOM 511 CA PHE A 68 -0.232 -0.613 -3.614 1.00 0.09 C ATOM 512 C PHE A 68 1.065 -1.247 -4.070 1.00 0.07 C ATOM 513 O PHE A 68 1.434 -2.353 -3.659 1.00 0.07 O ATOM 514 CB PHE A 68 -0.279 -0.420 -2.086 1.00 0.10 C ATOM 515 CG PHE A 68 -0.455 -1.627 -1.204 1.00 0.09 C ATOM 516 CD1 PHE A 68 -1.583 -2.434 -1.259 1.00 0.10 C ATOM 517 CD2 PHE A 68 0.524 -1.923 -0.277 1.00 0.10 C ATOM 518 CE1 PHE A 68 -1.716 -3.515 -0.400 1.00 0.11 C ATOM 519 CE2 PHE A 68 0.397 -2.986 0.579 1.00 0.12 C ATOM 520 CZ PHE A 68 -0.718 -3.784 0.522 1.00 0.10 C ATOM 0 H PHE A 68 -1.882 -1.905 -3.531 1.00 0.09 H new ATOM 0 HA PHE A 68 -0.262 0.394 -4.030 1.00 0.09 H new ATOM 0 HB2 PHE A 68 0.646 0.074 -1.788 1.00 0.10 H new ATOM 0 HB3 PHE A 68 -1.094 0.270 -1.866 1.00 0.10 H new ATOM 0 HD1 PHE A 68 -2.362 -2.219 -1.975 1.00 0.10 H new ATOM 0 HD2 PHE A 68 1.408 -1.305 -0.225 1.00 0.10 H new ATOM 0 HE1 PHE A 68 -2.593 -4.143 -0.450 1.00 0.11 H new ATOM 0 HE2 PHE A 68 1.175 -3.196 1.299 1.00 0.12 H new ATOM 0 HZ PHE A 68 -0.817 -4.622 1.196 1.00 0.10 H new ATOM 530 N CYS A 69 1.701 -0.566 -4.960 1.00 0.07 N ATOM 531 CA CYS A 69 2.957 -0.927 -5.498 1.00 0.07 C ATOM 532 C CYS A 69 3.866 0.245 -5.236 1.00 0.06 C ATOM 533 O CYS A 69 3.386 1.302 -4.815 1.00 0.06 O ATOM 534 CB CYS A 69 2.817 -1.143 -7.003 1.00 0.09 C ATOM 535 SG CYS A 69 1.474 -2.267 -7.461 1.00 0.12 S ATOM 0 H CYS A 69 1.335 0.303 -5.349 1.00 0.07 H new ATOM 0 HA CYS A 69 3.345 -1.844 -5.055 1.00 0.07 H new ATOM 0 HB2 CYS A 69 2.651 -0.179 -7.485 1.00 0.09 H new ATOM 0 HB3 CYS A 69 3.756 -1.537 -7.393 1.00 0.09 H new ATOM 0 HG CYS A 69 0.339 -1.770 -7.068 1.00 0.12 H new ATOM 541 N CYS A 70 5.147 0.075 -5.449 1.00 0.05 N ATOM 542 CA CYS A 70 6.066 1.164 -5.285 1.00 0.05 C ATOM 543 C CYS A 70 5.794 2.198 -6.334 1.00 0.06 C ATOM 544 O CYS A 70 5.506 1.892 -7.487 1.00 0.08 O ATOM 545 CB CYS A 70 7.501 0.668 -5.325 1.00 0.05 C ATOM 546 SG CYS A 70 8.817 1.913 -5.355 1.00 0.06 S ATOM 0 H CYS A 70 5.573 -0.807 -5.736 1.00 0.05 H new ATOM 0 HA CYS A 70 5.924 1.624 -4.307 1.00 0.05 H new ATOM 0 HB2 CYS A 70 7.661 0.031 -4.455 1.00 0.05 H new ATOM 0 HB3 CYS A 70 7.614 0.038 -6.207 1.00 0.05 H new ATOM 0 HG CYS A 70 9.922 1.387 -4.918 1.00 0.06 H new ATOM 551 N LYS A 71 5.836 3.409 -5.914 1.00 0.09 N ATOM 552 CA LYS A 71 5.509 4.504 -6.773 1.00 0.11 C ATOM 553 C LYS A 71 6.690 4.861 -7.661 1.00 0.12 C ATOM 554 O LYS A 71 6.525 5.481 -8.703 1.00 0.16 O ATOM 555 CB LYS A 71 5.045 5.705 -5.958 1.00 0.14 C ATOM 556 CG LYS A 71 4.248 6.790 -6.722 1.00 0.17 C ATOM 557 CD LYS A 71 2.792 6.404 -7.060 1.00 0.30 C ATOM 558 CE LYS A 71 2.691 5.548 -8.295 1.00 0.55 C ATOM 559 NZ LYS A 71 1.290 5.344 -8.729 1.00 1.33 N ATOM 0 H LYS A 71 6.097 3.677 -4.965 1.00 0.09 H new ATOM 0 HA LYS A 71 4.686 4.202 -7.421 1.00 0.11 H new ATOM 0 HB2 LYS A 71 4.427 5.342 -5.137 1.00 0.14 H new ATOM 0 HB3 LYS A 71 5.922 6.175 -5.513 1.00 0.14 H new ATOM 0 HG2 LYS A 71 4.238 7.702 -6.125 1.00 0.17 H new ATOM 0 HG3 LYS A 71 4.773 7.021 -7.649 1.00 0.17 H new ATOM 0 HD2 LYS A 71 2.356 5.870 -6.216 1.00 0.30 H new ATOM 0 HD3 LYS A 71 2.203 7.310 -7.202 1.00 0.30 H new ATOM 0 HE2 LYS A 71 3.254 6.014 -9.103 1.00 0.55 H new ATOM 0 HE3 LYS A 71 3.153 4.580 -8.101 1.00 0.55 H new ATOM 0 HZ1 LYS A 71 1.274 4.749 -9.582 1.00 1.33 H new ATOM 0 HZ2 LYS A 71 0.756 4.875 -7.970 1.00 1.33 H new ATOM 0 HZ3 LYS A 71 0.855 6.264 -8.941 1.00 1.33 H new ATOM 573 N HIS A 72 7.875 4.442 -7.263 1.00 0.11 N ATOM 574 CA HIS A 72 9.050 4.746 -8.045 1.00 0.12 C ATOM 575 C HIS A 72 9.332 3.608 -9.032 1.00 0.11 C ATOM 576 O HIS A 72 9.911 3.825 -10.096 1.00 0.13 O ATOM 577 CB HIS A 72 10.246 5.050 -7.138 1.00 0.13 C ATOM 578 CG HIS A 72 11.391 5.770 -7.817 1.00 0.18 C ATOM 579 ND1 HIS A 72 12.441 5.275 -8.506 1.00 0.24 N flip ATOM 580 CD2 HIS A 72 11.518 7.141 -7.735 1.00 0.20 C flip ATOM 581 CE1 HIS A 72 13.235 6.339 -8.852 1.00 0.27 C flip ATOM 582 NE2 HIS A 72 12.652 7.437 -8.369 1.00 0.26 N flip ATOM 0 H HIS A 72 8.046 3.899 -6.417 1.00 0.11 H new ATOM 0 HA HIS A 72 8.869 5.648 -8.630 1.00 0.12 H new ATOM 0 HB2 HIS A 72 9.903 5.654 -6.298 1.00 0.13 H new ATOM 0 HB3 HIS A 72 10.619 4.112 -6.725 1.00 0.13 H new ATOM 0 HD2 HIS A 72 10.839 7.831 -7.256 1.00 0.20 H new ATOM 0 HE1 HIS A 72 14.158 6.296 -9.410 1.00 0.27 H new ATOM 0 HE2 HIS A 72 13.026 8.381 -8.472 1.00 0.26 H new ATOM 590 N CYS A 73 8.900 2.401 -8.685 1.00 0.09 N ATOM 591 CA CYS A 73 8.990 1.288 -9.564 1.00 0.09 C ATOM 592 C CYS A 73 7.763 0.429 -9.292 1.00 0.08 C ATOM 593 O CYS A 73 7.494 0.146 -8.147 1.00 0.07 O ATOM 594 CB CYS A 73 10.279 0.514 -9.299 1.00 0.10 C ATOM 595 SG CYS A 73 10.376 -0.487 -7.777 1.00 0.08 S ATOM 0 H CYS A 73 8.480 2.187 -7.780 1.00 0.09 H new ATOM 0 HA CYS A 73 9.017 1.598 -10.609 1.00 0.09 H new ATOM 0 HB2 CYS A 73 10.451 -0.149 -10.147 1.00 0.10 H new ATOM 0 HB3 CYS A 73 11.101 1.229 -9.282 1.00 0.10 H new ATOM 0 HG CYS A 73 9.873 0.184 -6.784 1.00 0.08 H new ATOM 600 N HIS A 74 7.046 -0.023 -10.284 1.00 0.10 N ATOM 601 CA HIS A 74 5.774 -0.721 -10.007 1.00 0.10 C ATOM 602 C HIS A 74 5.928 -2.201 -9.648 1.00 0.10 C ATOM 603 O HIS A 74 5.304 -3.079 -10.244 1.00 0.13 O ATOM 604 CB HIS A 74 4.691 -0.475 -11.081 1.00 0.13 C ATOM 605 CG HIS A 74 5.061 -0.810 -12.503 1.00 1.21 C ATOM 606 ND1 HIS A 74 5.234 0.145 -13.475 1.00 1.81 N ATOM 607 CD2 HIS A 74 5.242 -1.994 -13.121 1.00 2.26 C ATOM 608 CE1 HIS A 74 5.503 -0.438 -14.617 1.00 2.72 C ATOM 609 NE2 HIS A 74 5.514 -1.732 -14.426 1.00 3.02 N ATOM 0 H HIS A 74 7.291 0.064 -11.270 1.00 0.10 H new ATOM 0 HA HIS A 74 5.407 -0.250 -9.095 1.00 0.10 H new ATOM 0 HB2 HIS A 74 3.808 -1.055 -10.813 1.00 0.13 H new ATOM 0 HB3 HIS A 74 4.405 0.576 -11.042 1.00 0.13 H new ATOM 0 HD2 HIS A 74 5.182 -2.970 -12.663 1.00 2.26 H new ATOM 0 HE1 HIS A 74 5.685 0.064 -15.556 1.00 2.72 H new ATOM 0 HE2 HIS A 74 5.698 -2.433 -15.143 1.00 3.02 H new ATOM 618 N THR A 75 6.737 -2.451 -8.658 1.00 0.10 N ATOM 619 CA THR A 75 6.948 -3.777 -8.137 1.00 0.10 C ATOM 620 C THR A 75 5.756 -4.144 -7.259 1.00 0.10 C ATOM 621 O THR A 75 5.260 -3.300 -6.474 1.00 0.10 O ATOM 622 CB THR A 75 8.298 -3.908 -7.346 1.00 0.10 C ATOM 623 OG1 THR A 75 8.526 -5.263 -6.935 1.00 0.11 O ATOM 624 CG2 THR A 75 8.334 -3.006 -6.125 1.00 0.10 C ATOM 0 H THR A 75 7.278 -1.730 -8.181 1.00 0.10 H new ATOM 0 HA THR A 75 7.027 -4.472 -8.973 1.00 0.10 H new ATOM 0 HB THR A 75 9.087 -3.596 -8.030 1.00 0.10 H new ATOM 0 HG1 THR A 75 9.374 -5.318 -6.446 1.00 0.11 H new ATOM 0 HG21 THR A 75 9.286 -3.130 -5.609 1.00 0.10 H new ATOM 0 HG22 THR A 75 8.223 -1.967 -6.436 1.00 0.10 H new ATOM 0 HG23 THR A 75 7.519 -3.272 -5.452 1.00 0.10 H new ATOM 632 N LYS A 76 5.236 -5.335 -7.447 1.00 0.11 N ATOM 633 CA LYS A 76 4.095 -5.788 -6.709 1.00 0.11 C ATOM 634 C LYS A 76 4.533 -6.159 -5.303 1.00 0.11 C ATOM 635 O LYS A 76 4.849 -7.298 -4.993 1.00 0.16 O ATOM 636 CB LYS A 76 3.447 -6.965 -7.396 1.00 0.13 C ATOM 637 CG LYS A 76 2.051 -7.265 -6.905 1.00 0.86 C ATOM 638 CD LYS A 76 1.104 -6.112 -7.200 1.00 1.59 C ATOM 639 CE LYS A 76 -0.335 -6.501 -6.945 1.00 2.07 C ATOM 640 NZ LYS A 76 -0.563 -6.949 -5.558 1.00 2.61 N ATOM 0 H LYS A 76 5.598 -6.013 -8.118 1.00 0.11 H new ATOM 0 HA LYS A 76 3.355 -4.989 -6.659 1.00 0.11 H new ATOM 0 HB2 LYS A 76 3.411 -6.773 -8.468 1.00 0.13 H new ATOM 0 HB3 LYS A 76 4.071 -7.847 -7.250 1.00 0.13 H new ATOM 0 HG2 LYS A 76 1.682 -8.173 -7.382 1.00 0.86 H new ATOM 0 HG3 LYS A 76 2.073 -7.455 -5.832 1.00 0.86 H new ATOM 0 HD2 LYS A 76 1.367 -5.256 -6.579 1.00 1.59 H new ATOM 0 HD3 LYS A 76 1.220 -5.800 -8.238 1.00 1.59 H new ATOM 0 HE2 LYS A 76 -0.981 -5.650 -7.159 1.00 2.07 H new ATOM 0 HE3 LYS A 76 -0.620 -7.298 -7.632 1.00 2.07 H new ATOM 0 HZ1 LYS A 76 -1.537 -7.299 -5.462 1.00 2.61 H new ATOM 0 HZ2 LYS A 76 0.104 -7.712 -5.326 1.00 2.61 H new ATOM 0 HZ3 LYS A 76 -0.416 -6.151 -4.907 1.00 2.61 H new ATOM 654 N LEU A 77 4.570 -5.176 -4.500 1.00 0.07 N ATOM 655 CA LEU A 77 5.025 -5.267 -3.138 1.00 0.06 C ATOM 656 C LEU A 77 3.903 -5.387 -2.167 1.00 0.06 C ATOM 657 O LEU A 77 4.124 -5.509 -0.953 1.00 0.07 O ATOM 658 CB LEU A 77 5.944 -4.087 -2.850 1.00 0.05 C ATOM 659 CG LEU A 77 5.373 -2.655 -3.073 1.00 0.04 C ATOM 660 CD1 LEU A 77 4.338 -2.210 -2.047 1.00 0.05 C ATOM 661 CD2 LEU A 77 6.493 -1.703 -3.060 1.00 0.04 C ATOM 0 H LEU A 77 4.276 -4.236 -4.765 1.00 0.07 H new ATOM 0 HA LEU A 77 5.593 -6.189 -3.010 1.00 0.06 H new ATOM 0 HB2 LEU A 77 6.270 -4.161 -1.812 1.00 0.05 H new ATOM 0 HB3 LEU A 77 6.833 -4.194 -3.471 1.00 0.05 H new ATOM 0 HG LEU A 77 4.852 -2.679 -4.030 1.00 0.04 H new ATOM 0 HD11 LEU A 77 4.000 -1.202 -2.285 1.00 0.05 H new ATOM 0 HD12 LEU A 77 3.488 -2.892 -2.068 1.00 0.05 H new ATOM 0 HD13 LEU A 77 4.785 -2.217 -1.053 1.00 0.05 H new ATOM 0 HD21 LEU A 77 6.114 -0.693 -3.215 1.00 0.04 H new ATOM 0 HD22 LEU A 77 7.004 -1.755 -2.099 1.00 0.04 H new ATOM 0 HD23 LEU A 77 7.193 -1.954 -3.857 1.00 0.04 H new ATOM 673 N SER A 78 2.707 -5.375 -2.696 1.00 0.06 N ATOM 674 CA SER A 78 1.535 -5.416 -1.906 1.00 0.07 C ATOM 675 C SER A 78 1.533 -6.658 -1.047 1.00 0.07 C ATOM 676 O SER A 78 1.874 -7.748 -1.512 1.00 0.08 O ATOM 677 CB SER A 78 0.370 -5.511 -2.829 1.00 0.07 C ATOM 678 OG SER A 78 0.617 -4.826 -4.057 1.00 0.08 O ATOM 0 H SER A 78 2.533 -5.336 -3.700 1.00 0.06 H new ATOM 0 HA SER A 78 1.488 -4.529 -1.275 1.00 0.07 H new ATOM 0 HB2 SER A 78 0.151 -6.559 -3.034 1.00 0.07 H new ATOM 0 HB3 SER A 78 -0.512 -5.089 -2.347 1.00 0.07 H new ATOM 0 HG SER A 78 0.793 -3.879 -3.874 1.00 0.08 H new ATOM 684 N LEU A 79 1.140 -6.455 0.192 1.00 0.08 N ATOM 685 CA LEU A 79 0.949 -7.464 1.213 1.00 0.09 C ATOM 686 C LEU A 79 1.948 -8.633 1.156 1.00 0.13 C ATOM 687 O LEU A 79 1.566 -9.796 1.128 1.00 0.18 O ATOM 688 CB LEU A 79 -0.497 -7.911 1.205 1.00 0.10 C ATOM 689 CG LEU A 79 -1.191 -7.923 2.583 1.00 0.11 C ATOM 690 CD1 LEU A 79 -0.559 -8.939 3.512 1.00 0.11 C ATOM 691 CD2 LEU A 79 -1.147 -6.530 3.216 1.00 0.14 C ATOM 0 H LEU A 79 0.931 -5.518 0.536 1.00 0.08 H new ATOM 0 HA LEU A 79 1.173 -7.003 2.175 1.00 0.09 H new ATOM 0 HB2 LEU A 79 -1.059 -7.256 0.539 1.00 0.10 H new ATOM 0 HB3 LEU A 79 -0.548 -8.914 0.782 1.00 0.10 H new ATOM 0 HG LEU A 79 -2.231 -8.210 2.428 1.00 0.11 H new ATOM 0 HD11 LEU A 79 -1.072 -8.921 4.474 1.00 0.11 H new ATOM 0 HD12 LEU A 79 -0.643 -9.934 3.074 1.00 0.11 H new ATOM 0 HD13 LEU A 79 0.493 -8.694 3.657 1.00 0.11 H new ATOM 0 HD21 LEU A 79 -1.641 -6.556 4.187 1.00 0.14 H new ATOM 0 HD22 LEU A 79 -0.110 -6.221 3.344 1.00 0.14 H new ATOM 0 HD23 LEU A 79 -1.659 -5.819 2.567 1.00 0.14 H new ATOM 703 N GLY A 80 3.203 -8.301 1.122 1.00 0.19 N ATOM 704 CA GLY A 80 4.240 -9.293 1.125 1.00 0.24 C ATOM 705 C GLY A 80 5.480 -8.696 1.688 1.00 0.24 C ATOM 706 O GLY A 80 5.855 -8.968 2.822 1.00 0.29 O ATOM 0 H GLY A 80 3.539 -7.338 1.091 1.00 0.19 H new ATOM 0 HA2 GLY A 80 3.934 -10.155 1.718 1.00 0.24 H new ATOM 0 HA3 GLY A 80 4.421 -9.651 0.112 1.00 0.24 H new ATOM 710 N SER A 81 6.074 -7.831 0.922 1.00 0.20 N ATOM 711 CA SER A 81 7.240 -7.109 1.343 1.00 0.19 C ATOM 712 C SER A 81 7.104 -5.694 0.843 1.00 0.13 C ATOM 713 O SER A 81 7.275 -5.437 -0.353 1.00 0.13 O ATOM 714 CB SER A 81 8.490 -7.788 0.769 1.00 0.24 C ATOM 715 OG SER A 81 8.338 -8.034 -0.639 1.00 0.26 O ATOM 0 H SER A 81 5.761 -7.603 -0.022 1.00 0.20 H new ATOM 0 HA SER A 81 7.336 -7.102 2.429 1.00 0.19 H new ATOM 0 HB2 SER A 81 9.362 -7.157 0.940 1.00 0.24 H new ATOM 0 HB3 SER A 81 8.669 -8.729 1.290 1.00 0.24 H new ATOM 0 HG SER A 81 7.923 -7.254 -1.064 1.00 0.26 H new ATOM 721 N TYR A 82 6.820 -4.779 1.730 1.00 0.10 N ATOM 722 CA TYR A 82 6.509 -3.446 1.319 1.00 0.06 C ATOM 723 C TYR A 82 7.015 -2.428 2.304 1.00 0.09 C ATOM 724 O TYR A 82 7.446 -2.769 3.401 1.00 0.11 O ATOM 725 CB TYR A 82 4.966 -3.280 1.119 1.00 0.06 C ATOM 726 CG TYR A 82 4.064 -3.426 2.367 1.00 0.08 C ATOM 727 CD1 TYR A 82 4.136 -2.503 3.398 1.00 0.17 C ATOM 728 CD2 TYR A 82 3.108 -4.449 2.483 1.00 0.12 C ATOM 729 CE1 TYR A 82 3.321 -2.575 4.492 1.00 0.18 C ATOM 730 CE2 TYR A 82 2.288 -4.525 3.593 1.00 0.13 C ATOM 731 CZ TYR A 82 2.402 -3.584 4.593 1.00 0.15 C ATOM 732 OH TYR A 82 1.574 -3.639 5.692 1.00 0.15 O ATOM 0 H TYR A 82 6.799 -4.936 2.738 1.00 0.10 H new ATOM 0 HA TYR A 82 7.013 -3.271 0.369 1.00 0.06 H new ATOM 0 HB2 TYR A 82 4.787 -2.295 0.688 1.00 0.06 H new ATOM 0 HB3 TYR A 82 4.642 -4.014 0.382 1.00 0.06 H new ATOM 0 HD1 TYR A 82 4.858 -1.703 3.335 1.00 0.17 H new ATOM 0 HD2 TYR A 82 3.013 -5.183 1.697 1.00 0.12 H new ATOM 0 HE1 TYR A 82 3.402 -1.837 5.276 1.00 0.18 H new ATOM 0 HE2 TYR A 82 1.561 -5.319 3.676 1.00 0.13 H new ATOM 0 HH TYR A 82 0.978 -4.413 5.614 1.00 0.15 H new ATOM 742 N ALA A 83 7.002 -1.206 1.875 1.00 0.11 N ATOM 743 CA ALA A 83 7.221 -0.074 2.715 1.00 0.15 C ATOM 744 C ALA A 83 6.125 0.906 2.367 1.00 0.11 C ATOM 745 O ALA A 83 6.014 1.317 1.240 1.00 0.13 O ATOM 746 CB ALA A 83 8.577 0.540 2.421 1.00 0.21 C ATOM 0 H ALA A 83 6.833 -0.962 0.899 1.00 0.11 H new ATOM 0 HA ALA A 83 7.206 -0.345 3.771 1.00 0.15 H new ATOM 0 HB1 ALA A 83 8.734 1.403 3.068 1.00 0.21 H new ATOM 0 HB2 ALA A 83 9.358 -0.198 2.605 1.00 0.21 H new ATOM 0 HB3 ALA A 83 8.615 0.856 1.379 1.00 0.21 H new ATOM 752 N ALA A 84 5.299 1.253 3.284 1.00 0.13 N ATOM 753 CA ALA A 84 4.244 2.177 2.951 1.00 0.15 C ATOM 754 C ALA A 84 4.372 3.415 3.756 1.00 0.18 C ATOM 755 O ALA A 84 4.534 3.346 4.985 1.00 0.22 O ATOM 756 CB ALA A 84 2.878 1.552 3.129 1.00 0.20 C ATOM 0 H ALA A 84 5.318 0.929 4.251 1.00 0.13 H new ATOM 0 HA ALA A 84 4.344 2.436 1.897 1.00 0.15 H new ATOM 0 HB1 ALA A 84 2.109 2.279 2.868 1.00 0.20 H new ATOM 0 HB2 ALA A 84 2.789 0.681 2.480 1.00 0.20 H new ATOM 0 HB3 ALA A 84 2.751 1.245 4.167 1.00 0.20 H new ATOM 762 N LEU A 85 4.322 4.537 3.097 1.00 0.21 N ATOM 763 CA LEU A 85 4.425 5.785 3.744 1.00 0.26 C ATOM 764 C LEU A 85 3.229 6.581 3.358 1.00 0.24 C ATOM 765 O LEU A 85 2.620 6.330 2.314 1.00 0.22 O ATOM 766 CB LEU A 85 5.670 6.540 3.266 1.00 0.33 C ATOM 767 CG LEU A 85 5.972 7.836 3.999 1.00 0.43 C ATOM 768 CD1 LEU A 85 6.560 7.562 5.340 1.00 0.53 C ATOM 769 CD2 LEU A 85 6.860 8.762 3.214 1.00 0.65 C ATOM 0 H LEU A 85 4.207 4.597 2.085 1.00 0.21 H new ATOM 0 HA LEU A 85 4.493 5.636 4.822 1.00 0.26 H new ATOM 0 HB2 LEU A 85 6.532 5.880 3.361 1.00 0.33 H new ATOM 0 HB3 LEU A 85 5.554 6.762 2.205 1.00 0.33 H new ATOM 0 HG LEU A 85 5.018 8.347 4.125 1.00 0.43 H new ATOM 0 HD11 LEU A 85 6.768 8.505 5.846 1.00 0.53 H new ATOM 0 HD12 LEU A 85 5.856 6.979 5.934 1.00 0.53 H new ATOM 0 HD13 LEU A 85 7.487 7.001 5.223 1.00 0.53 H new ATOM 0 HD21 LEU A 85 7.039 9.670 3.790 1.00 0.65 H new ATOM 0 HD22 LEU A 85 7.810 8.269 3.010 1.00 0.65 H new ATOM 0 HD23 LEU A 85 6.375 9.020 2.272 1.00 0.65 H new ATOM 781 N HIS A 86 2.862 7.486 4.216 1.00 0.28 N ATOM 782 CA HIS A 86 1.858 8.473 3.917 1.00 0.27 C ATOM 783 C HIS A 86 2.170 9.127 2.573 1.00 0.28 C ATOM 784 O HIS A 86 3.246 9.710 2.380 1.00 0.34 O ATOM 785 CB HIS A 86 1.796 9.528 5.053 1.00 0.33 C ATOM 786 CG HIS A 86 3.149 9.967 5.606 1.00 0.41 C ATOM 787 ND1 HIS A 86 3.594 9.603 6.853 1.00 0.49 N ATOM 788 CD2 HIS A 86 4.149 10.706 5.072 1.00 0.45 C ATOM 789 CE1 HIS A 86 4.796 10.096 7.054 1.00 0.56 C ATOM 790 NE2 HIS A 86 5.149 10.769 5.993 1.00 0.54 N ATOM 0 H HIS A 86 3.254 7.564 5.155 1.00 0.28 H new ATOM 0 HA HIS A 86 0.881 7.994 3.849 1.00 0.27 H new ATOM 0 HB2 HIS A 86 1.270 10.408 4.682 1.00 0.33 H new ATOM 0 HB3 HIS A 86 1.201 9.123 5.871 1.00 0.33 H new ATOM 0 HD2 HIS A 86 4.153 11.163 4.093 1.00 0.45 H new ATOM 0 HE1 HIS A 86 5.391 9.966 7.946 1.00 0.56 H new ATOM 0 HE2 HIS A 86 6.033 11.263 5.873 1.00 0.54 H new ATOM 799 N GLY A 87 1.271 8.978 1.653 1.00 0.26 N ATOM 800 CA GLY A 87 1.460 9.528 0.352 1.00 0.32 C ATOM 801 C GLY A 87 1.893 8.500 -0.679 1.00 0.26 C ATOM 802 O GLY A 87 1.263 8.391 -1.731 1.00 0.26 O ATOM 0 H GLY A 87 0.393 8.476 1.782 1.00 0.26 H new ATOM 0 HA2 GLY A 87 0.530 9.993 0.023 1.00 0.32 H new ATOM 0 HA3 GLY A 87 2.210 10.317 0.404 1.00 0.32 H new ATOM 806 N GLU A 88 2.943 7.719 -0.390 1.00 0.22 N ATOM 807 CA GLU A 88 3.491 6.801 -1.385 1.00 0.18 C ATOM 808 C GLU A 88 3.856 5.462 -0.800 1.00 0.15 C ATOM 809 O GLU A 88 4.362 5.362 0.318 1.00 0.15 O ATOM 810 CB GLU A 88 4.712 7.380 -2.112 1.00 0.17 C ATOM 811 CG GLU A 88 4.445 8.704 -2.777 1.00 0.20 C ATOM 812 CD GLU A 88 5.645 9.279 -3.490 1.00 0.21 C ATOM 813 OE1 GLU A 88 5.861 8.975 -4.693 1.00 0.26 O ATOM 814 OE2 GLU A 88 6.371 10.069 -2.885 1.00 0.26 O ATOM 0 H GLU A 88 3.420 7.707 0.511 1.00 0.22 H new ATOM 0 HA GLU A 88 2.687 6.659 -2.108 1.00 0.18 H new ATOM 0 HB2 GLU A 88 5.527 7.499 -1.398 1.00 0.17 H new ATOM 0 HB3 GLU A 88 5.049 6.666 -2.864 1.00 0.17 H new ATOM 0 HG2 GLU A 88 3.632 8.583 -3.493 1.00 0.20 H new ATOM 0 HG3 GLU A 88 4.105 9.416 -2.025 1.00 0.20 H new ATOM 821 N PHE A 89 3.616 4.450 -1.566 1.00 0.13 N ATOM 822 CA PHE A 89 3.949 3.119 -1.216 1.00 0.10 C ATOM 823 C PHE A 89 5.210 2.858 -1.966 1.00 0.09 C ATOM 824 O PHE A 89 5.328 3.231 -3.142 1.00 0.09 O ATOM 825 CB PHE A 89 2.795 2.183 -1.612 1.00 0.09 C ATOM 826 CG PHE A 89 1.522 2.629 -0.925 1.00 0.09 C ATOM 827 CD1 PHE A 89 0.765 3.685 -1.442 1.00 0.14 C ATOM 828 CD2 PHE A 89 1.134 2.071 0.269 1.00 0.18 C ATOM 829 CE1 PHE A 89 -0.343 4.150 -0.779 1.00 0.19 C ATOM 830 CE2 PHE A 89 0.036 2.543 0.936 1.00 0.22 C ATOM 831 CZ PHE A 89 -0.704 3.586 0.408 1.00 0.14 C ATOM 0 H PHE A 89 3.169 4.534 -2.479 1.00 0.13 H new ATOM 0 HA PHE A 89 4.097 2.954 -0.149 1.00 0.10 H new ATOM 0 HB2 PHE A 89 2.660 2.193 -2.694 1.00 0.09 H new ATOM 0 HB3 PHE A 89 3.032 1.157 -1.330 1.00 0.09 H new ATOM 0 HD1 PHE A 89 1.056 4.141 -2.377 1.00 0.14 H new ATOM 0 HD2 PHE A 89 1.701 1.252 0.685 1.00 0.18 H new ATOM 0 HE1 PHE A 89 -0.926 4.958 -1.196 1.00 0.19 H new ATOM 0 HE2 PHE A 89 -0.254 2.100 1.877 1.00 0.22 H new ATOM 0 HZ PHE A 89 -1.570 3.954 0.938 1.00 0.14 H new ATOM 841 N TYR A 90 6.160 2.310 -1.323 1.00 0.08 N ATOM 842 CA TYR A 90 7.463 2.285 -1.863 1.00 0.08 C ATOM 843 C TYR A 90 8.050 0.937 -1.595 1.00 0.06 C ATOM 844 O TYR A 90 7.620 0.236 -0.687 1.00 0.08 O ATOM 845 CB TYR A 90 8.244 3.358 -1.116 1.00 0.09 C ATOM 846 CG TYR A 90 8.648 4.545 -1.921 1.00 0.10 C ATOM 847 CD1 TYR A 90 7.678 5.322 -2.537 1.00 0.15 C ATOM 848 CD2 TYR A 90 9.960 4.929 -2.042 1.00 0.13 C ATOM 849 CE1 TYR A 90 7.999 6.436 -3.248 1.00 0.22 C ATOM 850 CE2 TYR A 90 10.298 6.052 -2.760 1.00 0.20 C ATOM 851 CZ TYR A 90 9.310 6.808 -3.361 1.00 0.15 C ATOM 852 OH TYR A 90 9.642 7.940 -4.080 1.00 0.34 O ATOM 0 H TYR A 90 6.062 1.866 -0.410 1.00 0.08 H new ATOM 0 HA TYR A 90 7.481 2.468 -2.937 1.00 0.08 H new ATOM 0 HB2 TYR A 90 7.641 3.701 -0.275 1.00 0.09 H new ATOM 0 HB3 TYR A 90 9.142 2.903 -0.699 1.00 0.09 H new ATOM 0 HD1 TYR A 90 6.641 5.035 -2.450 1.00 0.15 H new ATOM 0 HD2 TYR A 90 10.734 4.344 -1.569 1.00 0.13 H new ATOM 0 HE1 TYR A 90 7.224 7.022 -3.720 1.00 0.22 H new ATOM 0 HE2 TYR A 90 11.334 6.343 -2.854 1.00 0.20 H new ATOM 0 HH TYR A 90 10.456 8.338 -3.706 1.00 0.34 H new ATOM 862 N CYS A 91 8.983 0.535 -2.395 1.00 0.05 N ATOM 863 CA CYS A 91 9.594 -0.727 -2.160 1.00 0.05 C ATOM 864 C CYS A 91 10.658 -0.548 -1.112 1.00 0.08 C ATOM 865 O CYS A 91 11.133 0.585 -0.941 1.00 0.08 O ATOM 866 CB CYS A 91 10.181 -1.327 -3.450 1.00 0.05 C ATOM 867 SG CYS A 91 11.523 -0.370 -4.205 1.00 0.06 S ATOM 0 H CYS A 91 9.332 1.052 -3.202 1.00 0.05 H new ATOM 0 HA CYS A 91 8.841 -1.432 -1.809 1.00 0.05 H new ATOM 0 HB2 CYS A 91 10.550 -2.329 -3.231 1.00 0.05 H new ATOM 0 HB3 CYS A 91 9.378 -1.435 -4.179 1.00 0.05 H new ATOM 0 HG CYS A 91 11.325 -0.282 -5.487 1.00 0.06 H new ATOM 872 N LYS A 92 11.030 -1.594 -0.420 1.00 0.11 N ATOM 873 CA LYS A 92 12.076 -1.493 0.588 1.00 0.13 C ATOM 874 C LYS A 92 13.375 -0.838 0.030 1.00 0.13 C ATOM 875 O LYS A 92 13.887 0.091 0.667 1.00 0.14 O ATOM 876 CB LYS A 92 12.386 -2.861 1.209 1.00 0.17 C ATOM 877 CG LYS A 92 11.236 -3.487 1.980 1.00 0.24 C ATOM 878 CD LYS A 92 11.638 -4.852 2.496 1.00 0.30 C ATOM 879 CE LYS A 92 10.566 -5.475 3.359 1.00 1.36 C ATOM 880 NZ LYS A 92 10.991 -6.789 3.859 1.00 2.19 N ATOM 0 H LYS A 92 10.631 -2.526 -0.529 1.00 0.11 H new ATOM 0 HA LYS A 92 11.692 -0.838 1.370 1.00 0.13 H new ATOM 0 HB2 LYS A 92 12.687 -3.545 0.415 1.00 0.17 H new ATOM 0 HB3 LYS A 92 13.239 -2.755 1.879 1.00 0.17 H new ATOM 0 HG2 LYS A 92 10.953 -2.843 2.813 1.00 0.24 H new ATOM 0 HG3 LYS A 92 10.362 -3.576 1.335 1.00 0.24 H new ATOM 0 HD2 LYS A 92 11.850 -5.509 1.653 1.00 0.30 H new ATOM 0 HD3 LYS A 92 12.560 -4.764 3.071 1.00 0.30 H new ATOM 0 HE2 LYS A 92 10.342 -4.817 4.199 1.00 1.36 H new ATOM 0 HE3 LYS A 92 9.646 -5.581 2.783 1.00 1.36 H new ATOM 0 HZ1 LYS A 92 10.238 -7.196 4.449 1.00 2.19 H new ATOM 0 HZ2 LYS A 92 11.181 -7.421 3.055 1.00 2.19 H new ATOM 0 HZ3 LYS A 92 11.855 -6.681 4.427 1.00 2.19 H new ATOM 894 N PRO A 93 13.920 -1.252 -1.170 1.00 0.13 N ATOM 895 CA PRO A 93 15.117 -0.606 -1.724 1.00 0.14 C ATOM 896 C PRO A 93 14.907 0.897 -1.978 1.00 0.13 C ATOM 897 O PRO A 93 15.687 1.720 -1.505 1.00 0.14 O ATOM 898 CB PRO A 93 15.347 -1.330 -3.053 1.00 0.14 C ATOM 899 CG PRO A 93 14.643 -2.630 -2.914 1.00 0.14 C ATOM 900 CD PRO A 93 13.465 -2.375 -2.042 1.00 0.13 C ATOM 0 HA PRO A 93 15.959 -0.673 -1.035 1.00 0.14 H new ATOM 0 HB2 PRO A 93 14.950 -0.754 -3.889 1.00 0.14 H new ATOM 0 HB3 PRO A 93 16.410 -1.476 -3.243 1.00 0.14 H new ATOM 0 HG2 PRO A 93 14.332 -3.010 -3.887 1.00 0.14 H new ATOM 0 HG3 PRO A 93 15.298 -3.382 -2.473 1.00 0.14 H new ATOM 0 HD2 PRO A 93 12.585 -2.101 -2.624 1.00 0.13 H new ATOM 0 HD3 PRO A 93 13.199 -3.256 -1.458 1.00 0.13 H new ATOM 908 N HIS A 94 13.813 1.257 -2.650 1.00 0.11 N ATOM 909 CA HIS A 94 13.560 2.667 -2.969 1.00 0.11 C ATOM 910 C HIS A 94 13.267 3.495 -1.763 1.00 0.12 C ATOM 911 O HIS A 94 13.629 4.660 -1.728 1.00 0.13 O ATOM 912 CB HIS A 94 12.490 2.890 -4.045 1.00 0.09 C ATOM 913 CG HIS A 94 12.963 2.643 -5.438 1.00 0.10 C ATOM 914 ND1 HIS A 94 12.115 2.204 -6.416 1.00 0.09 N ATOM 915 CD2 HIS A 94 14.190 2.817 -5.953 1.00 0.12 C ATOM 916 CE1 HIS A 94 12.850 2.107 -7.517 1.00 0.10 C ATOM 917 NE2 HIS A 94 14.121 2.476 -7.278 1.00 0.12 N ATOM 0 H HIS A 94 13.099 0.608 -2.980 1.00 0.11 H new ATOM 0 HA HIS A 94 14.504 3.008 -3.393 1.00 0.11 H new ATOM 0 HB2 HIS A 94 11.642 2.236 -3.840 1.00 0.09 H new ATOM 0 HB3 HIS A 94 12.126 3.915 -3.973 1.00 0.09 H new ATOM 0 HD1 HIS A 94 11.122 1.994 -6.320 1.00 0.09 H new ATOM 0 HD2 HIS A 94 15.066 3.161 -5.423 1.00 0.12 H new ATOM 0 HE1 HIS A 94 12.478 1.776 -8.475 1.00 0.10 H new ATOM 925 N PHE A 95 12.616 2.912 -0.780 1.00 0.13 N ATOM 926 CA PHE A 95 12.313 3.622 0.441 1.00 0.16 C ATOM 927 C PHE A 95 13.613 4.054 1.082 1.00 0.19 C ATOM 928 O PHE A 95 13.786 5.207 1.411 1.00 0.22 O ATOM 929 CB PHE A 95 11.553 2.728 1.409 1.00 0.19 C ATOM 930 CG PHE A 95 10.934 3.476 2.532 1.00 0.22 C ATOM 931 CD1 PHE A 95 9.705 4.050 2.377 1.00 0.29 C ATOM 932 CD2 PHE A 95 11.579 3.609 3.727 1.00 0.27 C ATOM 933 CE1 PHE A 95 9.124 4.746 3.396 1.00 0.35 C ATOM 934 CE2 PHE A 95 11.010 4.310 4.769 1.00 0.33 C ATOM 935 CZ PHE A 95 9.773 4.882 4.603 1.00 0.34 C ATOM 0 H PHE A 95 12.286 1.947 -0.804 1.00 0.13 H new ATOM 0 HA PHE A 95 11.692 4.487 0.207 1.00 0.16 H new ATOM 0 HB2 PHE A 95 10.775 2.193 0.865 1.00 0.19 H new ATOM 0 HB3 PHE A 95 12.234 1.978 1.812 1.00 0.19 H new ATOM 0 HD1 PHE A 95 9.186 3.952 1.435 1.00 0.29 H new ATOM 0 HD2 PHE A 95 12.551 3.158 3.859 1.00 0.27 H new ATOM 0 HE1 PHE A 95 8.151 5.192 3.256 1.00 0.35 H new ATOM 0 HE2 PHE A 95 11.533 4.408 5.709 1.00 0.33 H new ATOM 0 HZ PHE A 95 9.314 5.433 5.410 1.00 0.34 H new ATOM 945 N GLN A 96 14.543 3.123 1.162 1.00 0.20 N ATOM 946 CA GLN A 96 15.840 3.355 1.771 1.00 0.23 C ATOM 947 C GLN A 96 16.640 4.420 1.019 1.00 0.23 C ATOM 948 O GLN A 96 17.287 5.266 1.632 1.00 0.26 O ATOM 949 CB GLN A 96 16.626 2.044 1.846 1.00 0.26 C ATOM 950 CG GLN A 96 16.020 1.012 2.790 1.00 0.41 C ATOM 951 CD GLN A 96 16.705 -0.336 2.702 1.00 0.70 C ATOM 952 OE1 GLN A 96 17.672 -0.615 3.413 1.00 1.18 O ATOM 953 NE2 GLN A 96 16.206 -1.182 1.838 1.00 1.58 N ATOM 0 H GLN A 96 14.420 2.176 0.804 1.00 0.20 H new ATOM 0 HA GLN A 96 15.672 3.730 2.781 1.00 0.23 H new ATOM 0 HB2 GLN A 96 16.691 1.613 0.847 1.00 0.26 H new ATOM 0 HB3 GLN A 96 17.645 2.261 2.167 1.00 0.26 H new ATOM 0 HG2 GLN A 96 16.084 1.381 3.814 1.00 0.41 H new ATOM 0 HG3 GLN A 96 14.961 0.892 2.559 1.00 0.41 H new ATOM 0 HE21 GLN A 96 15.404 -0.914 1.267 1.00 1.58 H new ATOM 0 HE22 GLN A 96 16.619 -2.109 1.736 1.00 1.58 H new ATOM 962 N GLN A 97 16.595 4.381 -0.302 1.00 0.21 N ATOM 963 CA GLN A 97 17.339 5.315 -1.111 1.00 0.22 C ATOM 964 C GLN A 97 16.702 6.714 -1.119 1.00 0.24 C ATOM 965 O GLN A 97 17.357 7.718 -0.847 1.00 0.28 O ATOM 966 CB GLN A 97 17.295 4.819 -2.545 1.00 0.22 C ATOM 967 CG GLN A 97 17.884 3.454 -2.796 1.00 0.27 C ATOM 968 CD GLN A 97 17.556 2.932 -4.193 1.00 0.35 C ATOM 969 OE1 GLN A 97 17.392 3.817 -5.146 1.00 1.06 O flip ATOM 970 NE2 GLN A 97 17.439 1.725 -4.402 1.00 1.29 N flip ATOM 0 H GLN A 97 16.046 3.706 -0.834 1.00 0.21 H new ATOM 0 HA GLN A 97 18.347 5.382 -0.702 1.00 0.22 H new ATOM 0 HB2 GLN A 97 16.255 4.809 -2.872 1.00 0.22 H new ATOM 0 HB3 GLN A 97 17.820 5.539 -3.173 1.00 0.22 H new ATOM 0 HG2 GLN A 97 18.966 3.499 -2.671 1.00 0.27 H new ATOM 0 HG3 GLN A 97 17.506 2.754 -2.051 1.00 0.27 H new ATOM 0 HE21 GLN A 97 17.573 1.060 -3.640 1.00 1.29 H new ATOM 0 HE22 GLN A 97 17.208 1.389 -5.337 1.00 1.29 H new ATOM 979 N LEU A 98 15.441 6.751 -1.460 1.00 0.21 N ATOM 980 CA LEU A 98 14.702 7.985 -1.652 1.00 0.24 C ATOM 981 C LEU A 98 14.186 8.639 -0.381 1.00 0.26 C ATOM 982 O LEU A 98 14.285 9.859 -0.218 1.00 0.32 O ATOM 983 CB LEU A 98 13.580 7.722 -2.615 1.00 0.20 C ATOM 984 CG LEU A 98 14.024 7.381 -4.038 1.00 0.24 C ATOM 985 CD1 LEU A 98 12.928 6.694 -4.760 1.00 0.21 C ATOM 986 CD2 LEU A 98 14.408 8.636 -4.793 1.00 0.28 C ATOM 0 H LEU A 98 14.882 5.912 -1.617 1.00 0.21 H new ATOM 0 HA LEU A 98 15.408 8.713 -2.052 1.00 0.24 H new ATOM 0 HB2 LEU A 98 12.975 6.900 -2.231 1.00 0.20 H new ATOM 0 HB3 LEU A 98 12.937 8.601 -2.651 1.00 0.20 H new ATOM 0 HG LEU A 98 14.892 6.724 -3.976 1.00 0.24 H new ATOM 0 HD11 LEU A 98 13.253 6.455 -5.773 1.00 0.21 H new ATOM 0 HD12 LEU A 98 12.667 5.774 -4.236 1.00 0.21 H new ATOM 0 HD13 LEU A 98 12.056 7.346 -4.803 1.00 0.21 H new ATOM 0 HD21 LEU A 98 14.721 8.372 -5.803 1.00 0.28 H new ATOM 0 HD22 LEU A 98 13.551 9.307 -4.843 1.00 0.28 H new ATOM 0 HD23 LEU A 98 15.229 9.134 -4.277 1.00 0.28 H new ATOM 998 N PHE A 99 13.637 7.849 0.511 1.00 0.25 N ATOM 999 CA PHE A 99 13.022 8.398 1.708 1.00 0.32 C ATOM 1000 C PHE A 99 13.926 8.268 2.908 1.00 0.35 C ATOM 1001 O PHE A 99 13.797 9.039 3.869 1.00 0.54 O ATOM 1002 CB PHE A 99 11.672 7.723 2.011 1.00 0.35 C ATOM 1003 CG PHE A 99 10.512 8.096 1.113 1.00 0.38 C ATOM 1004 CD1 PHE A 99 10.573 9.186 0.249 1.00 0.62 C ATOM 1005 CD2 PHE A 99 9.345 7.347 1.143 1.00 0.44 C ATOM 1006 CE1 PHE A 99 9.500 9.509 -0.555 1.00 0.64 C ATOM 1007 CE2 PHE A 99 8.273 7.674 0.335 1.00 0.47 C ATOM 1008 CZ PHE A 99 8.357 8.756 -0.514 1.00 0.42 C ATOM 0 H PHE A 99 13.601 6.832 0.437 1.00 0.25 H new ATOM 0 HA PHE A 99 12.851 9.456 1.510 1.00 0.32 H new ATOM 0 HB2 PHE A 99 11.811 6.643 1.957 1.00 0.35 H new ATOM 0 HB3 PHE A 99 11.397 7.958 3.039 1.00 0.35 H new ATOM 0 HD1 PHE A 99 11.471 9.785 0.208 1.00 0.62 H new ATOM 0 HD2 PHE A 99 9.273 6.498 1.806 1.00 0.44 H new ATOM 0 HE1 PHE A 99 9.561 10.359 -1.219 1.00 0.64 H new ATOM 0 HE2 PHE A 99 7.370 7.082 0.369 1.00 0.47 H new ATOM 0 HZ PHE A 99 7.520 9.010 -1.148 1.00 0.42 H new