USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 402 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 25 MET CE :methyl -153:sc= -0.99 (180deg=-1.44) USER MOD Set 1.2: A 40 CYS SG : rot -48:sc= -0.338 USER MOD Set 2.1: A 26 GLN : amide:sc= -1.13 K(o=-1.1,f=-1.7!) USER MOD Set 2.2: A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 172:sc= 0 (180deg=-0.0109) USER MOD Single : A 6 TYR OH : rot -5:sc= -0.773 USER MOD Single : A 7 LYS NZ :NH3+ 143:sc=-0.00798 (180deg=-0.112) USER MOD Single : A 17 TYR OH : rot 85:sc= 0.23 USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00147 USER MOD Single : A 22 SER OG : rot -92:sc= 1.21 USER MOD Single : A 24 GLN : amide:sc= -0.0149 K(o=-0.015,f=-0.59) USER MOD Single : A 27 THR OG1 : rot 85:sc= 1.18 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.422 K(o=-0.42,f=-2.7!) USER MOD Single : A 53 SER OG : rot 129:sc= 0.155 USER MOD Single : A 54 LYS NZ :NH3+ 179:sc= 0.724 (180deg=0.723) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 -4.825 11.396 -0.947 1.00 0.00 N ATOM 16 CA VAL A 2 -5.515 10.216 -0.438 1.00 0.00 C ATOM 17 C VAL A 2 -4.522 9.163 0.042 1.00 0.00 C ATOM 18 O VAL A 2 -3.699 8.674 -0.732 1.00 0.00 O ATOM 19 CB VAL A 2 -6.425 9.594 -1.514 1.00 0.00 C ATOM 20 CG1 VAL A 2 -7.274 8.481 -0.919 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.303 10.659 -2.153 1.00 0.00 C ATOM 0 HA VAL A 2 -6.127 10.543 0.403 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.793 9.162 -2.290 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.910 8.054 -1.695 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.625 7.705 -0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.897 8.885 -0.121 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.939 10.200 -2.910 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.926 11.123 -1.389 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.674 11.418 -2.618 1.00 0.00 H new ATOM 31 N MET A 3 -4.607 8.817 1.323 1.00 0.00 N ATOM 32 CA MET A 3 -3.718 7.819 1.907 1.00 0.00 C ATOM 33 C MET A 3 -4.189 6.410 1.562 1.00 0.00 C ATOM 34 O MET A 3 -5.379 6.182 1.347 1.00 0.00 O ATOM 35 CB MET A 3 -3.650 7.989 3.426 1.00 0.00 C ATOM 36 CG MET A 3 -3.638 9.439 3.885 1.00 0.00 C ATOM 37 SD MET A 3 -2.300 10.393 3.140 1.00 0.00 S ATOM 38 CE MET A 3 -1.212 10.606 4.548 1.00 0.00 C ATOM 0 H MET A 3 -5.283 9.213 1.976 1.00 0.00 H new ATOM 0 HA MET A 3 -2.722 7.965 1.490 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.504 7.483 3.877 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.753 7.493 3.797 1.00 0.00 H new ATOM 0 HG2 MET A 3 -4.592 9.903 3.636 1.00 0.00 H new ATOM 0 HG3 MET A 3 -3.542 9.472 4.970 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.274 11.053 4.219 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.688 11.259 5.280 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.012 9.636 5.003 1.00 0.00 H new ATOM 48 N TRP A 4 -3.252 5.468 1.507 1.00 0.00 N ATOM 49 CA TRP A 4 -3.589 4.085 1.182 1.00 0.00 C ATOM 50 C TRP A 4 -2.720 3.096 1.952 1.00 0.00 C ATOM 51 O TRP A 4 -1.510 3.020 1.741 1.00 0.00 O ATOM 52 CB TRP A 4 -3.432 3.833 -0.315 1.00 0.00 C ATOM 53 CG TRP A 4 -4.478 4.508 -1.146 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.493 5.812 -1.544 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.661 3.909 -1.682 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.614 6.062 -2.297 1.00 0.00 N ATOM 57 CE2 TRP A 4 -6.347 4.910 -2.397 1.00 0.00 C ATOM 58 CE3 TRP A 4 -6.207 2.624 -1.629 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -7.552 4.663 -3.051 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -7.402 2.381 -2.279 1.00 0.00 C ATOM 61 CH2 TRP A 4 -8.062 3.396 -2.982 1.00 0.00 C ATOM 0 H TRP A 4 -2.261 5.634 1.682 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.628 3.931 1.473 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.448 4.178 -0.632 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.468 2.760 -0.501 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.734 6.542 -1.302 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.860 6.960 -2.714 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.704 1.835 -1.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.065 5.444 -3.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.834 1.392 -2.244 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.994 3.174 -3.481 1.00 0.00 H new ATOM 72 N GLU A 5 -3.355 2.326 2.828 1.00 0.00 N ATOM 73 CA GLU A 5 -2.654 1.322 3.620 1.00 0.00 C ATOM 74 C GLU A 5 -2.205 0.167 2.734 1.00 0.00 C ATOM 75 O GLU A 5 -2.594 0.085 1.571 1.00 0.00 O ATOM 76 CB GLU A 5 -3.562 0.801 4.739 1.00 0.00 C ATOM 77 CG GLU A 5 -2.992 1.005 6.133 1.00 0.00 C ATOM 78 CD GLU A 5 -4.049 1.403 7.144 1.00 0.00 C ATOM 79 OE1 GLU A 5 -5.206 0.953 7.002 1.00 0.00 O ATOM 80 OE2 GLU A 5 -3.721 2.164 8.079 1.00 0.00 O ATOM 0 H GLU A 5 -4.358 2.378 3.008 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.774 1.785 4.066 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.528 1.302 4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.743 -0.262 4.582 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.509 0.085 6.462 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.221 1.775 6.097 1.00 0.00 H new ATOM 87 N TYR A 6 -1.389 -0.721 3.290 1.00 0.00 N ATOM 88 CA TYR A 6 -0.898 -1.878 2.544 1.00 0.00 C ATOM 89 C TYR A 6 -0.410 -2.978 3.485 1.00 0.00 C ATOM 90 O TYR A 6 0.305 -2.714 4.453 1.00 0.00 O ATOM 91 CB TYR A 6 0.218 -1.467 1.569 1.00 0.00 C ATOM 92 CG TYR A 6 1.614 -1.502 2.158 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.295 -2.705 2.301 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.248 -0.336 2.566 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.569 -2.744 2.835 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.522 -0.367 3.101 1.00 0.00 C ATOM 97 CZ TYR A 6 4.178 -1.574 3.232 1.00 0.00 C ATOM 98 OH TYR A 6 5.446 -1.609 3.764 1.00 0.00 O ATOM 0 H TYR A 6 -1.053 -0.664 4.251 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.731 -2.276 1.965 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.187 -2.127 0.702 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.015 -0.458 1.209 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.821 -3.624 1.990 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.737 0.610 2.464 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.085 -3.687 2.941 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.002 0.548 3.415 1.00 0.00 H new ATOM 0 HH TYR A 6 5.735 -2.540 3.859 1.00 0.00 H new ATOM 108 N LYS A 7 -0.795 -4.213 3.181 1.00 0.00 N ATOM 109 CA LYS A 7 -0.396 -5.365 3.979 1.00 0.00 C ATOM 110 C LYS A 7 0.227 -6.431 3.083 1.00 0.00 C ATOM 111 O LYS A 7 -0.344 -6.804 2.059 1.00 0.00 O ATOM 112 CB LYS A 7 -1.599 -5.943 4.729 1.00 0.00 C ATOM 113 CG LYS A 7 -1.276 -7.186 5.541 1.00 0.00 C ATOM 114 CD LYS A 7 -2.397 -7.529 6.512 1.00 0.00 C ATOM 115 CE LYS A 7 -3.726 -7.706 5.795 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.575 -6.486 5.890 1.00 0.00 N ATOM 0 H LYS A 7 -1.387 -4.442 2.382 1.00 0.00 H new ATOM 0 HA LYS A 7 0.343 -5.041 4.711 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.001 -5.180 5.395 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.382 -6.183 4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.107 -8.027 4.868 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.350 -7.029 6.094 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.147 -8.445 7.047 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.488 -6.739 7.257 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.544 -7.941 4.746 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.260 -8.554 6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.090 -6.351 4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.255 -6.596 6.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.973 -5.657 6.071 1.00 0.00 H new ATOM 130 N TRP A 8 1.404 -6.910 3.468 1.00 0.00 N ATOM 131 CA TRP A 8 2.107 -7.923 2.690 1.00 0.00 C ATOM 132 C TRP A 8 1.263 -9.182 2.524 1.00 0.00 C ATOM 133 O TRP A 8 1.125 -9.704 1.418 1.00 0.00 O ATOM 134 CB TRP A 8 3.439 -8.272 3.358 1.00 0.00 C ATOM 135 CG TRP A 8 4.522 -7.272 3.088 1.00 0.00 C ATOM 136 CD1 TRP A 8 5.190 -6.519 4.011 1.00 0.00 C ATOM 137 CD2 TRP A 8 5.065 -6.916 1.810 1.00 0.00 C ATOM 138 NE1 TRP A 8 6.116 -5.720 3.387 1.00 0.00 N ATOM 139 CE2 TRP A 8 6.059 -5.945 2.036 1.00 0.00 C ATOM 140 CE3 TRP A 8 4.809 -7.326 0.499 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.796 -5.380 0.999 1.00 0.00 C ATOM 142 CZ3 TRP A 8 5.541 -6.763 -0.530 1.00 0.00 C ATOM 143 CH2 TRP A 8 6.524 -5.799 -0.274 1.00 0.00 C ATOM 0 H TRP A 8 1.891 -6.614 4.314 1.00 0.00 H new ATOM 0 HA TRP A 8 2.297 -7.510 1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.287 -8.350 4.435 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.765 -9.252 3.010 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.015 -6.548 5.076 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.744 -5.065 3.853 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.053 -8.069 0.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.556 -4.637 1.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.352 -7.072 -1.548 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.079 -5.378 -1.099 1.00 0.00 H new ATOM 154 N GLU A 9 0.706 -9.669 3.627 1.00 0.00 N ATOM 155 CA GLU A 9 -0.118 -10.873 3.595 1.00 0.00 C ATOM 156 C GLU A 9 -1.458 -10.642 4.287 1.00 0.00 C ATOM 157 O GLU A 9 -1.511 -10.122 5.400 1.00 0.00 O ATOM 158 CB GLU A 9 0.617 -12.036 4.263 1.00 0.00 C ATOM 159 CG GLU A 9 1.793 -12.559 3.454 1.00 0.00 C ATOM 160 CD GLU A 9 1.358 -13.296 2.203 1.00 0.00 C ATOM 161 OE1 GLU A 9 0.300 -13.959 2.242 1.00 0.00 O ATOM 162 OE2 GLU A 9 2.076 -13.212 1.184 1.00 0.00 O ATOM 0 H GLU A 9 0.809 -9.251 4.552 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.309 -11.120 2.551 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.974 -11.715 5.241 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.087 -12.850 4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.437 -11.725 3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.389 -13.227 4.076 1.00 0.00 H new ATOM 226 N GLU A 15 1.396 -7.450 9.377 1.00 0.00 N ATOM 227 CA GLU A 15 1.448 -6.074 9.852 1.00 0.00 C ATOM 228 C GLU A 15 0.425 -5.212 9.121 1.00 0.00 C ATOM 229 O GLU A 15 -0.334 -5.703 8.286 1.00 0.00 O ATOM 230 CB GLU A 15 2.851 -5.497 9.654 1.00 0.00 C ATOM 231 CG GLU A 15 3.927 -6.225 10.442 1.00 0.00 C ATOM 232 CD GLU A 15 3.811 -5.996 11.937 1.00 0.00 C ATOM 233 OE1 GLU A 15 4.174 -4.894 12.397 1.00 0.00 O ATOM 234 OE2 GLU A 15 3.357 -6.918 12.645 1.00 0.00 O ATOM 0 HA GLU A 15 1.209 -6.072 10.915 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.103 -5.532 8.594 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.847 -4.447 9.946 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.863 -7.293 10.236 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.908 -5.893 10.102 1.00 0.00 H new ATOM 241 N LEU A 16 0.414 -3.924 9.440 1.00 0.00 N ATOM 242 CA LEU A 16 -0.511 -2.988 8.815 1.00 0.00 C ATOM 243 C LEU A 16 0.175 -1.654 8.540 1.00 0.00 C ATOM 244 O LEU A 16 0.204 -0.772 9.398 1.00 0.00 O ATOM 245 CB LEU A 16 -1.739 -2.777 9.705 1.00 0.00 C ATOM 246 CG LEU A 16 -3.086 -2.922 8.995 1.00 0.00 C ATOM 247 CD1 LEU A 16 -3.302 -1.778 8.018 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.168 -4.261 8.275 1.00 0.00 C ATOM 0 H LEU A 16 1.037 -3.503 10.130 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.835 -3.412 7.864 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.700 -3.492 10.527 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.683 -1.781 10.145 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.875 -2.885 9.746 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.266 -1.899 7.523 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.288 -0.831 8.558 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.508 -1.782 7.272 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.133 -4.347 7.775 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.370 -4.326 7.536 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.060 -5.070 8.998 1.00 0.00 H new ATOM 260 N TYR A 17 0.728 -1.515 7.340 1.00 0.00 N ATOM 261 CA TYR A 17 1.417 -0.290 6.954 1.00 0.00 C ATOM 262 C TYR A 17 0.662 0.427 5.840 1.00 0.00 C ATOM 263 O TYR A 17 -0.489 0.106 5.549 1.00 0.00 O ATOM 264 CB TYR A 17 2.842 -0.604 6.493 1.00 0.00 C ATOM 265 CG TYR A 17 3.665 -1.362 7.510 1.00 0.00 C ATOM 266 CD1 TYR A 17 3.998 -0.787 8.730 1.00 0.00 C ATOM 267 CD2 TYR A 17 4.115 -2.648 7.245 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.758 -1.475 9.657 1.00 0.00 C ATOM 269 CE2 TYR A 17 4.874 -3.343 8.168 1.00 0.00 C ATOM 270 CZ TYR A 17 5.193 -2.752 9.371 1.00 0.00 C ATOM 271 OH TYR A 17 5.949 -3.439 10.294 1.00 0.00 O ATOM 0 H TYR A 17 0.712 -2.236 6.618 1.00 0.00 H new ATOM 0 HA TYR A 17 1.459 0.364 7.825 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.795 -1.186 5.573 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.350 0.330 6.254 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.658 0.213 8.957 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.868 -3.113 6.302 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.010 -1.015 10.601 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.215 -4.344 7.947 1.00 0.00 H new ATOM 0 HH TYR A 17 5.357 -3.881 10.938 1.00 0.00 H new ATOM 281 N GLY A 18 1.326 1.390 5.211 1.00 0.00 N ATOM 282 CA GLY A 18 0.720 2.129 4.130 1.00 0.00 C ATOM 283 C GLY A 18 0.018 3.410 4.562 1.00 0.00 C ATOM 284 O GLY A 18 -0.923 3.840 3.896 1.00 0.00 O ATOM 0 H GLY A 18 2.281 1.670 5.436 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.490 2.379 3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.001 1.486 3.625 1.00 0.00 H new ATOM 288 N PRO A 19 0.444 4.070 5.655 1.00 0.00 N ATOM 289 CA PRO A 19 -0.182 5.313 6.097 1.00 0.00 C ATOM 290 C PRO A 19 0.373 6.525 5.349 1.00 0.00 C ATOM 291 O PRO A 19 0.363 7.645 5.860 1.00 0.00 O ATOM 292 CB PRO A 19 0.201 5.374 7.571 1.00 0.00 C ATOM 293 CG PRO A 19 1.547 4.736 7.623 1.00 0.00 C ATOM 294 CD PRO A 19 1.562 3.683 6.541 1.00 0.00 C ATOM 0 HA PRO A 19 -1.257 5.332 5.917 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.233 6.402 7.933 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.518 4.840 8.192 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.333 5.473 7.458 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.728 4.290 8.601 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.511 3.673 6.006 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.418 2.684 6.953 1.00 0.00 H new ATOM 302 N PHE A 20 0.868 6.283 4.135 1.00 0.00 N ATOM 303 CA PHE A 20 1.443 7.336 3.306 1.00 0.00 C ATOM 304 C PHE A 20 0.445 7.822 2.265 1.00 0.00 C ATOM 305 O PHE A 20 -0.620 7.231 2.081 1.00 0.00 O ATOM 306 CB PHE A 20 2.709 6.826 2.613 1.00 0.00 C ATOM 307 CG PHE A 20 3.424 5.746 3.376 1.00 0.00 C ATOM 308 CD1 PHE A 20 3.071 4.415 3.211 1.00 0.00 C ATOM 309 CD2 PHE A 20 4.444 6.060 4.258 1.00 0.00 C ATOM 310 CE1 PHE A 20 3.725 3.419 3.911 1.00 0.00 C ATOM 311 CE2 PHE A 20 5.102 5.068 4.961 1.00 0.00 C ATOM 312 CZ PHE A 20 4.740 3.747 4.787 1.00 0.00 C ATOM 0 H PHE A 20 0.881 5.359 3.704 1.00 0.00 H new ATOM 0 HA PHE A 20 1.697 8.175 3.954 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.444 6.446 1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.391 7.663 2.460 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.276 4.154 2.528 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.729 7.092 4.398 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.442 2.386 3.773 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.897 5.326 5.645 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.251 2.970 5.336 1.00 0.00 H new ATOM 322 N THR A 21 0.803 8.903 1.583 1.00 0.00 N ATOM 323 CA THR A 21 -0.052 9.479 0.552 1.00 0.00 C ATOM 324 C THR A 21 -0.078 8.597 -0.688 1.00 0.00 C ATOM 325 O THR A 21 0.913 7.945 -1.018 1.00 0.00 O ATOM 326 CB THR A 21 0.435 10.881 0.182 1.00 0.00 C ATOM 327 OG1 THR A 21 1.677 10.818 -0.496 1.00 0.00 O ATOM 328 CG2 THR A 21 0.613 11.789 1.380 1.00 0.00 C ATOM 0 H THR A 21 1.682 9.400 1.726 1.00 0.00 H new ATOM 0 HA THR A 21 -1.064 9.545 0.951 1.00 0.00 H new ATOM 0 HB THR A 21 -0.344 11.297 -0.457 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.971 11.724 -0.726 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.960 12.767 1.047 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.340 11.899 1.898 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.347 11.356 2.059 1.00 0.00 H new ATOM 336 N SER A 22 -1.217 8.584 -1.379 1.00 0.00 N ATOM 337 CA SER A 22 -1.369 7.786 -2.593 1.00 0.00 C ATOM 338 C SER A 22 -0.165 7.980 -3.507 1.00 0.00 C ATOM 339 O SER A 22 0.229 7.075 -4.243 1.00 0.00 O ATOM 340 CB SER A 22 -2.653 8.174 -3.328 1.00 0.00 C ATOM 341 OG SER A 22 -3.043 9.499 -3.010 1.00 0.00 O ATOM 0 H SER A 22 -2.047 9.117 -1.119 1.00 0.00 H new ATOM 0 HA SER A 22 -1.431 6.735 -2.311 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.501 8.085 -4.404 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.452 7.482 -3.060 1.00 0.00 H new ATOM 0 HG SER A 22 -3.660 9.485 -2.249 1.00 0.00 H new ATOM 347 N ALA A 23 0.421 9.170 -3.438 1.00 0.00 N ATOM 348 CA ALA A 23 1.589 9.501 -4.237 1.00 0.00 C ATOM 349 C ALA A 23 2.764 8.605 -3.864 1.00 0.00 C ATOM 350 O ALA A 23 3.438 8.052 -4.733 1.00 0.00 O ATOM 351 CB ALA A 23 1.952 10.962 -4.035 1.00 0.00 C ATOM 0 H ALA A 23 0.101 9.925 -2.831 1.00 0.00 H new ATOM 0 HA ALA A 23 1.355 9.335 -5.289 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.828 11.206 -4.636 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.116 11.590 -4.341 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.173 11.140 -2.983 1.00 0.00 H new ATOM 357 N GLN A 24 2.998 8.462 -2.563 1.00 0.00 N ATOM 358 CA GLN A 24 4.088 7.631 -2.069 1.00 0.00 C ATOM 359 C GLN A 24 3.789 6.157 -2.307 1.00 0.00 C ATOM 360 O GLN A 24 4.693 5.358 -2.551 1.00 0.00 O ATOM 361 CB GLN A 24 4.318 7.885 -0.577 1.00 0.00 C ATOM 362 CG GLN A 24 5.719 7.527 -0.109 1.00 0.00 C ATOM 363 CD GLN A 24 6.745 8.577 -0.482 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.494 9.777 -0.367 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.911 8.131 -0.934 1.00 0.00 N ATOM 0 H GLN A 24 2.446 8.912 -1.832 1.00 0.00 H new ATOM 0 HA GLN A 24 4.993 7.895 -2.615 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.130 8.937 -0.363 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.593 7.308 -0.003 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.714 7.398 0.973 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.010 6.570 -0.543 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.077 7.128 -1.013 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.641 8.792 -1.202 1.00 0.00 H new ATOM 374 N MET A 25 2.513 5.809 -2.244 1.00 0.00 N ATOM 375 CA MET A 25 2.083 4.434 -2.463 1.00 0.00 C ATOM 376 C MET A 25 2.171 4.082 -3.942 1.00 0.00 C ATOM 377 O MET A 25 2.716 3.043 -4.313 1.00 0.00 O ATOM 378 CB MET A 25 0.651 4.235 -1.963 1.00 0.00 C ATOM 379 CG MET A 25 0.541 4.127 -0.450 1.00 0.00 C ATOM 380 SD MET A 25 1.518 2.771 0.224 1.00 0.00 S ATOM 381 CE MET A 25 1.128 1.460 -0.933 1.00 0.00 C ATOM 0 H MET A 25 1.754 6.461 -2.043 1.00 0.00 H new ATOM 0 HA MET A 25 2.745 3.773 -1.903 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.037 5.069 -2.304 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.241 3.331 -2.414 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.867 5.064 0.002 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.504 3.988 -0.175 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.232 0.495 -0.438 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.103 1.578 -1.285 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.811 1.508 -1.781 1.00 0.00 H new ATOM 391 N GLN A 26 1.639 4.963 -4.782 1.00 0.00 N ATOM 392 CA GLN A 26 1.660 4.756 -6.224 1.00 0.00 C ATOM 393 C GLN A 26 3.093 4.574 -6.719 1.00 0.00 C ATOM 394 O GLN A 26 3.346 3.818 -7.657 1.00 0.00 O ATOM 395 CB GLN A 26 1.001 5.941 -6.936 1.00 0.00 C ATOM 396 CG GLN A 26 1.119 5.894 -8.451 1.00 0.00 C ATOM 397 CD GLN A 26 0.338 4.748 -9.064 1.00 0.00 C ATOM 398 OE1 GLN A 26 -0.720 4.952 -9.661 1.00 0.00 O ATOM 399 NE2 GLN A 26 0.855 3.534 -8.920 1.00 0.00 N ATOM 0 H GLN A 26 1.187 5.829 -4.488 1.00 0.00 H new ATOM 0 HA GLN A 26 1.099 3.850 -6.452 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.054 5.974 -6.665 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.452 6.865 -6.575 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.762 6.836 -8.868 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.169 5.801 -8.727 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.734 3.410 -8.418 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.373 2.725 -9.312 1.00 0.00 H new ATOM 408 N THR A 27 4.027 5.270 -6.079 1.00 0.00 N ATOM 409 CA THR A 27 5.431 5.183 -6.451 1.00 0.00 C ATOM 410 C THR A 27 6.012 3.828 -6.057 1.00 0.00 C ATOM 411 O THR A 27 6.592 3.127 -6.886 1.00 0.00 O ATOM 412 CB THR A 27 6.228 6.306 -5.788 1.00 0.00 C ATOM 413 OG1 THR A 27 5.556 7.546 -5.922 1.00 0.00 O ATOM 414 CG2 THR A 27 7.617 6.473 -6.365 1.00 0.00 C ATOM 0 H THR A 27 3.835 5.900 -5.300 1.00 0.00 H new ATOM 0 HA THR A 27 5.503 5.290 -7.533 1.00 0.00 H new ATOM 0 HB THR A 27 6.318 6.017 -4.741 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.902 7.643 -5.199 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.129 7.286 -5.851 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.179 5.549 -6.233 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.544 6.705 -7.428 1.00 0.00 H new ATOM 422 N TRP A 28 5.849 3.466 -4.788 1.00 0.00 N ATOM 423 CA TRP A 28 6.352 2.195 -4.284 1.00 0.00 C ATOM 424 C TRP A 28 5.688 1.028 -5.005 1.00 0.00 C ATOM 425 O TRP A 28 6.343 0.050 -5.364 1.00 0.00 O ATOM 426 CB TRP A 28 6.102 2.092 -2.780 1.00 0.00 C ATOM 427 CG TRP A 28 7.094 2.857 -1.958 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.438 2.961 -2.178 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.818 3.628 -0.784 1.00 0.00 C ATOM 430 NE1 TRP A 28 9.015 3.751 -1.212 1.00 0.00 N ATOM 431 CE2 TRP A 28 8.040 4.172 -0.344 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.656 3.911 -0.061 1.00 0.00 C ATOM 433 CZ2 TRP A 28 8.132 4.981 0.785 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.748 4.715 1.058 1.00 0.00 C ATOM 435 CH2 TRP A 28 6.977 5.243 1.473 1.00 0.00 C ATOM 0 H TRP A 28 5.372 4.037 -4.090 1.00 0.00 H new ATOM 0 HA TRP A 28 7.425 2.150 -4.472 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.099 2.459 -2.560 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.130 1.043 -2.486 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.970 2.491 -2.992 1.00 0.00 H new ATOM 0 HE1 TRP A 28 10.006 3.986 -1.151 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.703 3.508 -0.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.080 5.387 1.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.856 4.941 1.623 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.015 5.869 2.352 1.00 0.00 H new ATOM 446 N VAL A 29 4.381 1.142 -5.216 1.00 0.00 N ATOM 447 CA VAL A 29 3.618 0.102 -5.896 1.00 0.00 C ATOM 448 C VAL A 29 4.062 -0.037 -7.352 1.00 0.00 C ATOM 449 O VAL A 29 3.990 -1.120 -7.930 1.00 0.00 O ATOM 450 CB VAL A 29 2.104 0.403 -5.845 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.318 -0.599 -6.679 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.612 0.403 -4.406 1.00 0.00 C ATOM 0 H VAL A 29 3.827 1.947 -4.925 1.00 0.00 H new ATOM 0 HA VAL A 29 3.809 -0.836 -5.376 1.00 0.00 H new ATOM 0 HB VAL A 29 1.941 1.394 -6.269 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.255 -0.363 -6.625 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.649 -0.548 -7.716 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.486 -1.605 -6.294 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.543 0.617 -4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.795 -0.574 -3.959 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.145 1.167 -3.839 1.00 0.00 H new ATOM 462 N SER A 30 4.516 1.067 -7.936 1.00 0.00 N ATOM 463 CA SER A 30 4.967 1.066 -9.323 1.00 0.00 C ATOM 464 C SER A 30 6.481 0.887 -9.411 1.00 0.00 C ATOM 465 O SER A 30 6.992 0.309 -10.370 1.00 0.00 O ATOM 466 CB SER A 30 4.558 2.368 -10.015 1.00 0.00 C ATOM 467 OG SER A 30 3.190 2.342 -10.384 1.00 0.00 O ATOM 0 H SER A 30 4.581 1.973 -7.471 1.00 0.00 H new ATOM 0 HA SER A 30 4.492 0.225 -9.828 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.742 3.211 -9.349 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.174 2.522 -10.901 1.00 0.00 H new ATOM 0 HG SER A 30 2.953 3.186 -10.823 1.00 0.00 H new ATOM 473 N GLU A 31 7.193 1.387 -8.406 1.00 0.00 N ATOM 474 CA GLU A 31 8.649 1.284 -8.371 1.00 0.00 C ATOM 475 C GLU A 31 9.101 -0.167 -8.502 1.00 0.00 C ATOM 476 O GLU A 31 10.159 -0.450 -9.061 1.00 0.00 O ATOM 477 CB GLU A 31 9.192 1.886 -7.073 1.00 0.00 C ATOM 478 CG GLU A 31 9.758 3.287 -7.242 1.00 0.00 C ATOM 479 CD GLU A 31 10.909 3.337 -8.228 1.00 0.00 C ATOM 480 OE1 GLU A 31 10.645 3.447 -9.443 1.00 0.00 O ATOM 481 OE2 GLU A 31 12.074 3.265 -7.783 1.00 0.00 O ATOM 0 H GLU A 31 6.786 1.868 -7.604 1.00 0.00 H new ATOM 0 HA GLU A 31 9.046 1.843 -9.218 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.393 1.913 -6.333 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.971 1.234 -6.678 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.966 3.956 -7.579 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.097 3.657 -6.274 1.00 0.00 H new ATOM 488 N GLY A 32 8.291 -1.083 -7.982 1.00 0.00 N ATOM 489 CA GLY A 32 8.625 -2.494 -8.051 1.00 0.00 C ATOM 490 C GLY A 32 8.842 -3.114 -6.682 1.00 0.00 C ATOM 491 O GLY A 32 9.131 -4.306 -6.576 1.00 0.00 O ATOM 0 H GLY A 32 7.409 -0.874 -7.514 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.825 -3.028 -8.564 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.527 -2.620 -8.649 1.00 0.00 H new ATOM 495 N TYR A 33 8.703 -2.309 -5.630 1.00 0.00 N ATOM 496 CA TYR A 33 8.887 -2.795 -4.267 1.00 0.00 C ATOM 497 C TYR A 33 7.958 -3.971 -3.982 1.00 0.00 C ATOM 498 O TYR A 33 8.316 -4.895 -3.251 1.00 0.00 O ATOM 499 CB TYR A 33 8.628 -1.670 -3.263 1.00 0.00 C ATOM 500 CG TYR A 33 9.770 -0.684 -3.152 1.00 0.00 C ATOM 501 CD1 TYR A 33 9.903 0.359 -4.061 1.00 0.00 C ATOM 502 CD2 TYR A 33 10.715 -0.797 -2.140 1.00 0.00 C ATOM 503 CE1 TYR A 33 10.945 1.261 -3.963 1.00 0.00 C ATOM 504 CE2 TYR A 33 11.759 0.102 -2.036 1.00 0.00 C ATOM 505 CZ TYR A 33 11.870 1.128 -2.949 1.00 0.00 C ATOM 506 OH TYR A 33 12.908 2.024 -2.849 1.00 0.00 O ATOM 0 H TYR A 33 8.464 -1.320 -5.697 1.00 0.00 H new ATOM 0 HA TYR A 33 9.918 -3.134 -4.163 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.724 -1.135 -3.554 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.438 -2.106 -2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.180 0.466 -4.857 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.632 -1.600 -1.423 1.00 0.00 H new ATOM 0 HE1 TYR A 33 11.035 2.066 -4.677 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.485 0.001 -1.243 1.00 0.00 H new ATOM 0 HH TYR A 33 13.469 1.790 -2.080 1.00 0.00 H new ATOM 516 N PHE A 34 6.767 -3.933 -4.568 1.00 0.00 N ATOM 517 CA PHE A 34 5.787 -4.996 -4.383 1.00 0.00 C ATOM 518 C PHE A 34 5.629 -5.807 -5.667 1.00 0.00 C ATOM 519 O PHE A 34 4.649 -5.649 -6.395 1.00 0.00 O ATOM 520 CB PHE A 34 4.433 -4.418 -3.958 1.00 0.00 C ATOM 521 CG PHE A 34 4.534 -3.204 -3.074 1.00 0.00 C ATOM 522 CD1 PHE A 34 5.572 -3.073 -2.164 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.589 -2.195 -3.156 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.664 -1.958 -1.352 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.677 -1.077 -2.347 1.00 0.00 C ATOM 526 CZ PHE A 34 4.715 -0.960 -1.445 1.00 0.00 C ATOM 0 H PHE A 34 6.456 -3.176 -5.177 1.00 0.00 H new ATOM 0 HA PHE A 34 6.147 -5.655 -3.593 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.865 -4.158 -4.851 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.869 -5.190 -3.434 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.317 -3.851 -2.089 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.774 -2.282 -3.860 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.477 -1.868 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.934 -0.296 -2.421 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.785 -0.088 -0.812 1.00 0.00 H new ATOM 536 N PRO A 35 6.598 -6.687 -5.963 1.00 0.00 N ATOM 537 CA PRO A 35 6.566 -7.523 -7.167 1.00 0.00 C ATOM 538 C PRO A 35 5.369 -8.468 -7.187 1.00 0.00 C ATOM 539 O PRO A 35 4.988 -8.978 -8.241 1.00 0.00 O ATOM 540 CB PRO A 35 7.875 -8.320 -7.096 1.00 0.00 C ATOM 541 CG PRO A 35 8.291 -8.260 -5.667 1.00 0.00 C ATOM 542 CD PRO A 35 7.800 -6.939 -5.149 1.00 0.00 C ATOM 0 HA PRO A 35 6.471 -6.921 -8.071 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.727 -9.350 -7.420 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.635 -7.887 -7.746 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.861 -9.086 -5.100 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.374 -8.338 -5.572 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.564 -6.985 -4.086 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.545 -6.154 -5.277 1.00 0.00 H new ATOM 550 N ASP A 36 4.778 -8.698 -6.018 1.00 0.00 N ATOM 551 CA ASP A 36 3.627 -9.581 -5.907 1.00 0.00 C ATOM 552 C ASP A 36 2.383 -8.818 -5.453 1.00 0.00 C ATOM 553 O ASP A 36 1.321 -9.411 -5.260 1.00 0.00 O ATOM 554 CB ASP A 36 3.937 -10.713 -4.926 1.00 0.00 C ATOM 555 CG ASP A 36 2.772 -11.665 -4.743 1.00 0.00 C ATOM 556 OD1 ASP A 36 2.238 -12.152 -5.762 1.00 0.00 O ATOM 557 OD2 ASP A 36 2.393 -11.925 -3.581 1.00 0.00 O ATOM 0 H ASP A 36 5.079 -8.284 -5.136 1.00 0.00 H new ATOM 0 HA ASP A 36 3.421 -9.999 -6.892 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.803 -11.270 -5.283 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.208 -10.287 -3.960 1.00 0.00 H new ATOM 562 N GLY A 37 2.514 -7.503 -5.278 1.00 0.00 N ATOM 563 CA GLY A 37 1.388 -6.702 -4.843 1.00 0.00 C ATOM 564 C GLY A 37 1.147 -6.825 -3.355 1.00 0.00 C ATOM 565 O GLY A 37 1.584 -7.789 -2.727 1.00 0.00 O ATOM 0 H GLY A 37 3.378 -6.983 -5.430 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.567 -5.657 -5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.493 -7.012 -5.382 1.00 0.00 H new ATOM 569 N VAL A 38 0.450 -5.850 -2.787 1.00 0.00 N ATOM 570 CA VAL A 38 0.157 -5.860 -1.363 1.00 0.00 C ATOM 571 C VAL A 38 -1.313 -5.566 -1.102 1.00 0.00 C ATOM 572 O VAL A 38 -2.010 -5.017 -1.955 1.00 0.00 O ATOM 573 CB VAL A 38 1.018 -4.836 -0.601 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.442 -5.343 -0.453 1.00 0.00 C ATOM 575 CG2 VAL A 38 1.001 -3.489 -1.305 1.00 0.00 C ATOM 0 H VAL A 38 0.078 -5.045 -3.290 1.00 0.00 H new ATOM 0 HA VAL A 38 0.394 -6.860 -1.001 1.00 0.00 H new ATOM 0 HB VAL A 38 0.593 -4.706 0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.036 -4.606 0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.438 -6.283 0.099 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.875 -5.504 -1.440 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.616 -2.780 -0.750 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.398 -3.601 -2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.023 -3.118 -1.357 1.00 0.00 H new ATOM 585 N TYR A 39 -1.777 -5.933 0.086 1.00 0.00 N ATOM 586 CA TYR A 39 -3.162 -5.708 0.467 1.00 0.00 C ATOM 587 C TYR A 39 -3.381 -4.246 0.827 1.00 0.00 C ATOM 588 O TYR A 39 -3.257 -3.856 1.989 1.00 0.00 O ATOM 589 CB TYR A 39 -3.532 -6.609 1.646 1.00 0.00 C ATOM 590 CG TYR A 39 -4.595 -7.628 1.311 1.00 0.00 C ATOM 591 CD1 TYR A 39 -4.379 -8.585 0.328 1.00 0.00 C ATOM 592 CD2 TYR A 39 -5.814 -7.630 1.974 1.00 0.00 C ATOM 593 CE1 TYR A 39 -5.350 -9.517 0.015 1.00 0.00 C ATOM 594 CE2 TYR A 39 -6.790 -8.559 1.669 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.553 -9.501 0.688 1.00 0.00 C ATOM 596 OH TYR A 39 -7.522 -10.427 0.380 1.00 0.00 O ATOM 0 H TYR A 39 -1.212 -6.389 0.802 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.805 -5.954 -0.378 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.638 -7.128 1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.881 -5.989 2.472 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.437 -8.601 -0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.003 -6.893 2.741 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.167 -10.254 -0.753 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.733 -8.548 2.195 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.308 -10.279 0.946 1.00 0.00 H new ATOM 606 N CYS A 40 -3.689 -3.436 -0.179 1.00 0.00 N ATOM 607 CA CYS A 40 -3.903 -2.011 0.028 1.00 0.00 C ATOM 608 C CYS A 40 -5.350 -1.703 0.392 1.00 0.00 C ATOM 609 O CYS A 40 -6.264 -2.465 0.078 1.00 0.00 O ATOM 610 CB CYS A 40 -3.503 -1.228 -1.224 1.00 0.00 C ATOM 611 SG CYS A 40 -1.825 -0.558 -1.169 1.00 0.00 S ATOM 0 H CYS A 40 -3.796 -3.743 -1.146 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.275 -1.704 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.594 -1.880 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.206 -0.407 -1.367 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.638 0.050 -0.036 1.00 0.00 H new ATOM 617 N ARG A 41 -5.543 -0.569 1.059 1.00 0.00 N ATOM 618 CA ARG A 41 -6.867 -0.131 1.477 1.00 0.00 C ATOM 619 C ARG A 41 -6.784 1.255 2.115 1.00 0.00 C ATOM 620 O ARG A 41 -5.993 1.480 3.031 1.00 0.00 O ATOM 621 CB ARG A 41 -7.480 -1.160 2.444 1.00 0.00 C ATOM 622 CG ARG A 41 -8.043 -0.578 3.736 1.00 0.00 C ATOM 623 CD ARG A 41 -9.341 0.177 3.495 1.00 0.00 C ATOM 624 NE ARG A 41 -10.299 -0.608 2.720 1.00 0.00 N ATOM 625 CZ ARG A 41 -11.372 -0.091 2.127 1.00 0.00 C ATOM 626 NH1 ARG A 41 -11.628 1.208 2.219 1.00 0.00 N ATOM 627 NH2 ARG A 41 -12.192 -0.874 1.439 1.00 0.00 N ATOM 0 H ARG A 41 -4.790 0.067 1.323 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.517 -0.059 0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.278 -1.692 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.717 -1.896 2.697 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.217 -1.382 4.451 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.309 0.093 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.786 0.447 4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.126 1.107 2.969 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.136 -1.611 2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.001 1.815 2.746 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -12.452 1.599 1.762 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.000 -1.873 1.364 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -13.014 -0.477 0.985 1.00 0.00 H new ATOM 641 N LYS A 42 -7.599 2.181 1.622 1.00 0.00 N ATOM 642 CA LYS A 42 -7.618 3.542 2.138 1.00 0.00 C ATOM 643 C LYS A 42 -7.741 3.556 3.659 1.00 0.00 C ATOM 644 O LYS A 42 -8.545 2.823 4.235 1.00 0.00 O ATOM 645 CB LYS A 42 -8.776 4.315 1.511 1.00 0.00 C ATOM 646 CG LYS A 42 -8.402 5.038 0.228 1.00 0.00 C ATOM 647 CD LYS A 42 -9.527 5.941 -0.250 1.00 0.00 C ATOM 648 CE LYS A 42 -10.515 5.183 -1.122 1.00 0.00 C ATOM 649 NZ LYS A 42 -11.913 5.654 -0.915 1.00 0.00 N ATOM 0 H LYS A 42 -8.258 2.011 0.862 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.675 4.021 1.874 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.593 3.624 1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.149 5.042 2.232 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.503 5.631 0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.166 4.308 -0.546 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.047 6.363 0.610 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.111 6.777 -0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.242 5.305 -2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.454 4.118 -0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.556 5.113 -1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.183 5.514 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.978 6.664 -1.153 1.00 0.00 H new ATOM 663 N LEU A 43 -6.937 4.394 4.302 1.00 0.00 N ATOM 664 CA LEU A 43 -6.950 4.506 5.755 1.00 0.00 C ATOM 665 C LEU A 43 -8.329 4.921 6.257 1.00 0.00 C ATOM 666 O LEU A 43 -8.988 4.177 6.982 1.00 0.00 O ATOM 667 CB LEU A 43 -5.903 5.517 6.224 1.00 0.00 C ATOM 668 CG LEU A 43 -4.561 5.456 5.494 1.00 0.00 C ATOM 669 CD1 LEU A 43 -3.636 6.543 6.003 1.00 0.00 C ATOM 670 CD2 LEU A 43 -3.916 4.090 5.664 1.00 0.00 C ATOM 0 H LEU A 43 -6.266 5.007 3.839 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.709 3.526 6.168 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.314 6.520 6.110 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.726 5.364 7.289 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.741 5.618 4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.684 6.488 5.475 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.091 7.518 5.830 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.467 6.406 7.071 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.962 4.070 5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.749 3.896 6.723 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.574 3.324 5.254 1.00 0.00 H new ATOM 753 N PHE A 50 -10.384 -4.987 2.077 1.00 0.00 N ATOM 754 CA PHE A 50 -9.119 -4.536 1.506 1.00 0.00 C ATOM 755 C PHE A 50 -9.108 -4.729 -0.007 1.00 0.00 C ATOM 756 O PHE A 50 -10.095 -5.174 -0.592 1.00 0.00 O ATOM 757 CB PHE A 50 -7.949 -5.293 2.138 1.00 0.00 C ATOM 758 CG PHE A 50 -7.301 -4.554 3.275 1.00 0.00 C ATOM 759 CD1 PHE A 50 -8.035 -4.198 4.395 1.00 0.00 C ATOM 760 CD2 PHE A 50 -5.958 -4.217 3.223 1.00 0.00 C ATOM 761 CE1 PHE A 50 -7.441 -3.518 5.442 1.00 0.00 C ATOM 762 CE2 PHE A 50 -5.360 -3.538 4.266 1.00 0.00 C ATOM 763 CZ PHE A 50 -6.102 -3.188 5.377 1.00 0.00 C ATOM 0 HA PHE A 50 -9.010 -3.473 1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.304 -6.259 2.498 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.200 -5.494 1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.083 -4.455 4.451 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -5.372 -4.488 2.357 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.024 -3.245 6.310 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -4.312 -3.281 4.213 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.636 -2.657 6.194 1.00 0.00 H new ATOM 773 N TYR A 51 -7.987 -4.389 -0.634 1.00 0.00 N ATOM 774 CA TYR A 51 -7.851 -4.526 -2.080 1.00 0.00 C ATOM 775 C TYR A 51 -6.384 -4.470 -2.494 1.00 0.00 C ATOM 776 O TYR A 51 -5.653 -3.560 -2.105 1.00 0.00 O ATOM 777 CB TYR A 51 -8.641 -3.426 -2.794 1.00 0.00 C ATOM 778 CG TYR A 51 -9.550 -3.943 -3.888 1.00 0.00 C ATOM 779 CD1 TYR A 51 -10.295 -5.102 -3.710 1.00 0.00 C ATOM 780 CD2 TYR A 51 -9.661 -3.271 -5.099 1.00 0.00 C ATOM 781 CE1 TYR A 51 -11.126 -5.576 -4.707 1.00 0.00 C ATOM 782 CE2 TYR A 51 -10.491 -3.739 -6.101 1.00 0.00 C ATOM 783 CZ TYR A 51 -11.220 -4.892 -5.900 1.00 0.00 C ATOM 784 OH TYR A 51 -12.047 -5.361 -6.895 1.00 0.00 O ATOM 0 H TYR A 51 -7.161 -4.017 -0.165 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.254 -5.496 -2.370 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.240 -2.887 -2.060 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.941 -2.709 -3.224 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.223 -5.641 -2.777 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.090 -2.369 -5.260 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -11.699 -6.478 -4.552 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -10.568 -3.204 -7.036 1.00 0.00 H new ATOM 0 HH TYR A 51 -11.999 -4.763 -7.670 1.00 0.00 H new ATOM 794 N ASN A 52 -5.961 -5.450 -3.285 1.00 0.00 N ATOM 795 CA ASN A 52 -4.580 -5.513 -3.753 1.00 0.00 C ATOM 796 C ASN A 52 -4.213 -4.257 -4.535 1.00 0.00 C ATOM 797 O ASN A 52 -4.967 -3.810 -5.399 1.00 0.00 O ATOM 798 CB ASN A 52 -4.373 -6.752 -4.627 1.00 0.00 C ATOM 799 CG ASN A 52 -2.919 -7.174 -4.695 1.00 0.00 C ATOM 800 OD1 ASN A 52 -2.131 -6.876 -3.797 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.555 -7.874 -5.763 1.00 0.00 N ATOM 0 H ASN A 52 -6.554 -6.211 -3.616 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.929 -5.579 -2.881 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -4.969 -7.575 -4.233 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.737 -6.548 -5.634 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.589 -8.187 -5.863 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.241 -8.099 -6.484 1.00 0.00 H new ATOM 808 N SER A 53 -3.050 -3.692 -4.228 1.00 0.00 N ATOM 809 CA SER A 53 -2.583 -2.485 -4.904 1.00 0.00 C ATOM 810 C SER A 53 -2.552 -2.686 -6.416 1.00 0.00 C ATOM 811 O SER A 53 -2.825 -1.762 -7.181 1.00 0.00 O ATOM 812 CB SER A 53 -1.192 -2.096 -4.400 1.00 0.00 C ATOM 813 OG SER A 53 -0.541 -3.199 -3.795 1.00 0.00 O ATOM 0 H SER A 53 -2.413 -4.050 -3.516 1.00 0.00 H new ATOM 0 HA SER A 53 -3.281 -1.679 -4.677 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.591 -1.726 -5.231 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.277 -1.281 -3.681 1.00 0.00 H new ATOM 0 HG SER A 53 0.353 -3.304 -4.182 1.00 0.00 H new ATOM 819 N LYS A 54 -2.223 -3.902 -6.836 1.00 0.00 N ATOM 820 CA LYS A 54 -2.162 -4.228 -8.255 1.00 0.00 C ATOM 821 C LYS A 54 -3.555 -4.209 -8.887 1.00 0.00 C ATOM 822 O LYS A 54 -3.689 -4.242 -10.109 1.00 0.00 O ATOM 823 CB LYS A 54 -1.513 -5.601 -8.455 1.00 0.00 C ATOM 824 CG LYS A 54 -0.230 -5.554 -9.268 1.00 0.00 C ATOM 825 CD LYS A 54 0.294 -6.951 -9.567 1.00 0.00 C ATOM 826 CE LYS A 54 1.584 -7.237 -8.817 1.00 0.00 C ATOM 827 NZ LYS A 54 2.382 -8.310 -9.472 1.00 0.00 N ATOM 0 H LYS A 54 -1.995 -4.678 -6.214 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.555 -3.470 -8.749 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.300 -6.038 -7.480 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.224 -6.261 -8.952 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.410 -5.024 -10.203 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.527 -4.990 -8.723 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.459 -7.689 -9.291 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.465 -7.055 -10.639 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.180 -6.326 -8.759 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.351 -7.531 -7.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.262 -8.463 -8.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.830 -9.191 -9.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.612 -8.026 -10.446 1.00 0.00 H new ATOM 841 N ARG A 55 -4.590 -4.159 -8.049 1.00 0.00 N ATOM 842 CA ARG A 55 -5.965 -4.138 -8.538 1.00 0.00 C ATOM 843 C ARG A 55 -6.654 -2.812 -8.211 1.00 0.00 C ATOM 844 O ARG A 55 -7.871 -2.689 -8.348 1.00 0.00 O ATOM 845 CB ARG A 55 -6.757 -5.302 -7.935 1.00 0.00 C ATOM 846 CG ARG A 55 -7.282 -6.282 -8.973 1.00 0.00 C ATOM 847 CD ARG A 55 -6.151 -7.045 -9.646 1.00 0.00 C ATOM 848 NE ARG A 55 -6.269 -7.026 -11.102 1.00 0.00 N ATOM 849 CZ ARG A 55 -7.123 -7.784 -11.787 1.00 0.00 C ATOM 850 NH1 ARG A 55 -7.934 -8.622 -11.153 1.00 0.00 N ATOM 851 NH2 ARG A 55 -7.166 -7.704 -13.110 1.00 0.00 N ATOM 0 H ARG A 55 -4.502 -4.132 -7.033 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.936 -4.244 -9.622 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.121 -5.838 -7.231 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.597 -4.903 -7.366 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.964 -6.986 -8.497 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.856 -5.742 -9.726 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -5.196 -6.609 -9.354 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -6.151 -8.077 -9.296 1.00 0.00 H new ATOM 0 HE ARG A 55 -5.661 -6.395 -11.625 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -7.905 -8.688 -10.136 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -8.586 -9.200 -11.683 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -6.545 -7.062 -13.603 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -7.820 -8.285 -13.635 1.00 0.00 H new ATOM 865 N ILE A 56 -5.874 -1.823 -7.782 1.00 0.00 N ATOM 866 CA ILE A 56 -6.420 -0.514 -7.443 1.00 0.00 C ATOM 867 C ILE A 56 -6.010 0.532 -8.476 1.00 0.00 C ATOM 868 O ILE A 56 -4.994 0.385 -9.156 1.00 0.00 O ATOM 869 CB ILE A 56 -5.964 -0.061 -6.039 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.567 -0.978 -4.972 1.00 0.00 C ATOM 871 CG2 ILE A 56 -6.359 1.389 -5.782 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.236 -0.564 -3.555 1.00 0.00 C ATOM 0 H ILE A 56 -4.864 -1.904 -7.661 1.00 0.00 H new ATOM 0 HA ILE A 56 -7.506 -0.608 -7.443 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.877 -0.128 -5.989 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.650 -0.996 -5.092 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -6.211 -1.995 -5.136 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.027 1.686 -4.787 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.890 2.031 -6.527 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.442 1.488 -5.848 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.698 -1.261 -2.855 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.155 -0.573 -3.416 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.617 0.441 -3.371 1.00 0.00 H new ATOM 884 N ASP A 57 -6.808 1.587 -8.585 1.00 0.00 N ATOM 885 CA ASP A 57 -6.536 2.661 -9.532 1.00 0.00 C ATOM 886 C ASP A 57 -6.198 3.957 -8.802 1.00 0.00 C ATOM 887 O ASP A 57 -7.056 4.821 -8.624 1.00 0.00 O ATOM 888 CB ASP A 57 -7.742 2.879 -10.448 1.00 0.00 C ATOM 889 CG ASP A 57 -7.365 3.557 -11.750 1.00 0.00 C ATOM 890 OD1 ASP A 57 -6.695 4.610 -11.699 1.00 0.00 O ATOM 891 OD2 ASP A 57 -7.739 3.036 -12.821 1.00 0.00 O ATOM 0 H ASP A 57 -7.651 1.722 -8.027 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.677 2.370 -10.136 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.209 1.918 -10.664 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.485 3.484 -9.928 1.00 0.00 H new ATOM 896 N PHE A 58 -4.942 4.087 -8.385 1.00 0.00 N ATOM 897 CA PHE A 58 -4.492 5.280 -7.677 1.00 0.00 C ATOM 898 C PHE A 58 -4.731 6.536 -8.511 1.00 0.00 C ATOM 899 O PHE A 58 -4.814 7.642 -7.976 1.00 0.00 O ATOM 900 CB PHE A 58 -3.008 5.161 -7.324 1.00 0.00 C ATOM 901 CG PHE A 58 -2.703 4.047 -6.363 1.00 0.00 C ATOM 902 CD1 PHE A 58 -3.448 3.890 -5.205 1.00 0.00 C ATOM 903 CD2 PHE A 58 -1.671 3.159 -6.617 1.00 0.00 C ATOM 904 CE1 PHE A 58 -3.168 2.867 -4.318 1.00 0.00 C ATOM 905 CE2 PHE A 58 -1.387 2.135 -5.735 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.137 1.988 -4.584 1.00 0.00 C ATOM 0 H PHE A 58 -4.219 3.381 -8.525 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.071 5.364 -6.758 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.437 5.006 -8.240 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.669 6.103 -6.893 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.256 4.574 -4.993 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.081 3.269 -7.515 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.755 2.756 -3.418 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.579 1.450 -5.945 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.917 1.187 -3.894 1.00 0.00 H new ATOM 916 N ASP A 59 -4.840 6.358 -9.823 1.00 0.00 N ATOM 917 CA ASP A 59 -5.071 7.477 -10.732 1.00 0.00 C ATOM 918 C ASP A 59 -6.534 7.918 -10.710 1.00 0.00 C ATOM 919 O ASP A 59 -6.881 8.962 -11.261 1.00 0.00 O ATOM 920 CB ASP A 59 -4.663 7.095 -12.155 1.00 0.00 C ATOM 921 CG ASP A 59 -3.202 7.387 -12.436 1.00 0.00 C ATOM 922 OD1 ASP A 59 -2.425 7.514 -11.466 1.00 0.00 O ATOM 923 OD2 ASP A 59 -2.834 7.487 -13.625 1.00 0.00 O ATOM 0 H ASP A 59 -4.772 5.450 -10.282 1.00 0.00 H new ATOM 0 HA ASP A 59 -4.459 8.313 -10.394 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.855 6.034 -12.313 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -5.283 7.640 -12.867 1.00 0.00 H new ATOM 928 N LEU A 60 -7.389 7.119 -10.074 1.00 0.00 N ATOM 929 CA LEU A 60 -8.806 7.435 -9.988 1.00 0.00 C ATOM 930 C LEU A 60 -9.131 8.139 -8.673 1.00 0.00 C ATOM 931 O LEU A 60 -10.244 8.032 -8.159 1.00 0.00 O ATOM 932 CB LEU A 60 -9.647 6.164 -10.121 1.00 0.00 C ATOM 933 CG LEU A 60 -9.891 5.695 -11.557 1.00 0.00 C ATOM 934 CD1 LEU A 60 -10.577 4.337 -11.564 1.00 0.00 C ATOM 935 CD2 LEU A 60 -10.721 6.717 -12.318 1.00 0.00 C ATOM 0 H LEU A 60 -7.122 6.250 -9.612 1.00 0.00 H new ATOM 0 HA LEU A 60 -9.049 8.109 -10.809 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.154 5.362 -9.572 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.611 6.333 -9.642 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.927 5.596 -12.056 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -10.743 4.019 -12.593 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.946 3.608 -11.056 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.534 4.410 -11.048 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.885 6.367 -13.337 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.682 6.848 -11.821 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -10.192 7.670 -12.342 1.00 0.00 H new ATOM 1067 N PRO B 68 9.870 0.876 1.875 1.00 0.01 N ATOM 1068 CA PRO B 68 8.634 0.854 2.663 1.00 0.00 C ATOM 1069 C PRO B 68 8.746 -0.049 3.887 1.00 0.01 C ATOM 1070 O PRO B 68 9.639 -0.893 3.966 1.00 0.00 O ATOM 1071 CB PRO B 68 7.592 0.304 1.685 1.00 0.01 C ATOM 1072 CG PRO B 68 8.380 -0.468 0.684 1.00 0.01 C ATOM 1073 CD PRO B 68 9.694 0.248 0.552 1.00 0.00 C ATOM 0 HA PRO B 68 8.385 1.840 3.056 1.00 0.00 H new ATOM 0 HB2 PRO B 68 6.868 -0.332 2.195 1.00 0.01 H new ATOM 0 HB3 PRO B 68 7.031 1.109 1.211 1.00 0.01 H new ATOM 0 HG2 PRO B 68 8.527 -1.497 1.012 1.00 0.01 H new ATOM 0 HG3 PRO B 68 7.861 -0.510 -0.273 1.00 0.01 H new ATOM 0 HD2 PRO B 68 10.507 -0.441 0.322 1.00 0.00 H new ATOM 0 HD3 PRO B 68 9.670 0.990 -0.246 1.00 0.00 H new ATOM 1081 N PRO B 69 7.836 0.114 4.863 1.00 0.01 N ATOM 1082 CA PRO B 69 7.838 -0.696 6.084 1.00 0.01 C ATOM 1083 C PRO B 69 7.646 -2.176 5.794 1.00 0.01 C ATOM 1084 O PRO B 69 7.552 -2.588 4.638 1.00 0.01 O ATOM 1085 CB PRO B 69 6.651 -0.157 6.891 1.00 0.01 C ATOM 1086 CG PRO B 69 5.803 0.571 5.907 1.00 0.00 C ATOM 1087 CD PRO B 69 6.736 1.092 4.850 1.00 0.01 C ATOM 0 HA PRO B 69 8.790 -0.623 6.609 1.00 0.01 H new ATOM 0 HB2 PRO B 69 6.097 -0.968 7.364 1.00 0.01 H new ATOM 0 HB3 PRO B 69 6.986 0.507 7.688 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.055 -0.092 5.473 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.264 1.388 6.387 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.252 1.141 3.874 1.00 0.01 H new ATOM 0 HD3 PRO B 69 7.088 2.097 5.083 1.00 0.01 H new ATOM 1095 N GLY B 70 7.588 -2.969 6.854 1.00 0.44 N ATOM 1096 CA GLY B 70 7.408 -4.397 6.701 1.00 0.65 C ATOM 1097 C GLY B 70 8.656 -5.082 6.184 1.00 0.50 C ATOM 1098 O GLY B 70 9.260 -5.893 6.882 1.00 0.56 O ATOM 0 H GLY B 70 7.663 -2.648 7.819 1.00 0.44 H new ATOM 0 HA2 GLY B 70 7.130 -4.831 7.661 1.00 0.65 H new ATOM 0 HA3 GLY B 70 6.582 -4.585 6.015 1.00 0.65 H new