USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 11 ASN : amide:sc= -2.64! C(o=-4.7!,f=-6.5!) USER MOD Set 1.2: A 36 GLN : amide:sc= -2.09 K(o=-4.7,f=-1.5) USER MOD Set 2.1: A 19 THR OG1 : rot 82:sc= 0.599 USER MOD Set 2.2: A 33 GLN : amide:sc= -3.34! C(o=-2.7!,f=-7.6!) USER MOD Set 3.1: A 8 GLN : amide:sc= -0.0361 K(o=-0.66,f=-2.6!) USER MOD Set 3.2: A 27 SER OG : rot -70:sc= -0.622 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.37! C(o=-1.4!,f=-7.4!) USER MOD Single : A 15 ASN : amide:sc=-0.00932 K(o=-0.0093,f=-1.6!) USER MOD Single : A 17 SER OG : rot -44:sc= 0.0457 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -47:sc= -0.202! USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 7.741 1.157 -4.174 1.00 0.00 N ATOM 25 CA CYS A 3 6.506 1.134 -3.339 1.00 0.00 C ATOM 26 C CYS A 3 6.463 2.370 -2.446 1.00 0.00 C ATOM 27 O CYS A 3 7.132 2.441 -1.433 1.00 0.00 O ATOM 28 CB CYS A 3 6.512 -0.101 -2.452 1.00 0.00 C ATOM 29 SG CYS A 3 4.828 -0.737 -2.287 1.00 0.00 S ATOM 0 HA CYS A 3 5.637 1.119 -3.997 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.160 -0.866 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.916 0.146 -1.470 1.00 0.00 H new ATOM 34 N TRP A 4 5.672 3.338 -2.798 1.00 0.00 N ATOM 35 CA TRP A 4 5.587 4.558 -1.953 1.00 0.00 C ATOM 36 C TRP A 4 4.729 4.273 -0.720 1.00 0.00 C ATOM 37 O TRP A 4 4.874 4.905 0.307 1.00 0.00 O ATOM 38 CB TRP A 4 4.980 5.711 -2.731 1.00 0.00 C ATOM 39 CG TRP A 4 3.913 5.225 -3.638 1.00 0.00 C ATOM 40 CD1 TRP A 4 4.055 5.048 -4.961 1.00 0.00 C ATOM 41 CD2 TRP A 4 2.552 4.857 -3.320 1.00 0.00 C ATOM 42 NE1 TRP A 4 2.866 4.615 -5.484 1.00 0.00 N ATOM 43 CE2 TRP A 4 1.902 4.477 -4.513 1.00 0.00 C ATOM 44 CE3 TRP A 4 1.827 4.823 -2.127 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.572 4.077 -4.526 1.00 0.00 C ATOM 46 CZ3 TRP A 4 0.485 4.417 -2.126 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.145 4.046 -3.325 1.00 0.00 C ATOM 0 H TRP A 4 5.082 3.340 -3.630 1.00 0.00 H new ATOM 0 HA TRP A 4 6.596 4.834 -1.646 1.00 0.00 H new ATOM 0 HB2 TRP A 4 4.570 6.447 -2.040 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.755 6.214 -3.309 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.961 5.220 -5.523 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.714 4.419 -6.473 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.302 5.111 -1.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.096 3.793 -5.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.067 4.389 -1.198 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.180 3.738 -3.320 1.00 0.00 H new ATOM 58 N ALA A 5 3.837 3.326 -0.812 1.00 0.00 N ATOM 59 CA ALA A 5 2.972 3.005 0.358 1.00 0.00 C ATOM 60 C ALA A 5 3.848 2.569 1.533 1.00 0.00 C ATOM 61 O ALA A 5 3.459 2.667 2.678 1.00 0.00 O ATOM 62 CB ALA A 5 2.008 1.874 -0.007 1.00 0.00 C ATOM 0 H ALA A 5 3.670 2.761 -1.645 1.00 0.00 H new ATOM 0 HA ALA A 5 2.400 3.890 0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.377 1.642 0.851 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.382 2.185 -0.844 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.577 0.988 -0.289 1.00 0.00 H new ATOM 68 N GLN A 6 5.029 2.082 1.261 1.00 0.00 N ATOM 69 CA GLN A 6 5.919 1.639 2.349 1.00 0.00 C ATOM 70 C GLN A 6 6.095 2.773 3.369 1.00 0.00 C ATOM 71 O GLN A 6 6.254 2.540 4.551 1.00 0.00 O ATOM 72 CB GLN A 6 7.257 1.233 1.734 1.00 0.00 C ATOM 73 CG GLN A 6 8.202 2.426 1.701 1.00 0.00 C ATOM 74 CD GLN A 6 9.554 2.001 1.124 1.00 0.00 C ATOM 75 OE1 GLN A 6 10.114 1.003 1.530 1.00 0.00 O ATOM 76 NE2 GLN A 6 10.105 2.722 0.187 1.00 0.00 N ATOM 0 H GLN A 6 5.410 1.975 0.321 1.00 0.00 H new ATOM 0 HA GLN A 6 5.492 0.785 2.875 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.701 0.423 2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.102 0.854 0.724 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.773 3.225 1.096 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.335 2.824 2.707 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.635 3.560 -0.154 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.006 2.447 -0.204 1.00 0.00 H new ATOM 85 N SER A 7 6.071 3.997 2.916 1.00 0.00 N ATOM 86 CA SER A 7 6.239 5.143 3.854 1.00 0.00 C ATOM 87 C SER A 7 5.363 4.925 5.090 1.00 0.00 C ATOM 88 O SER A 7 5.771 5.186 6.204 1.00 0.00 O ATOM 89 CB SER A 7 5.821 6.437 3.156 1.00 0.00 C ATOM 90 OG SER A 7 5.837 7.504 4.096 1.00 0.00 O ATOM 0 H SER A 7 5.942 4.253 1.937 1.00 0.00 H new ATOM 0 HA SER A 7 7.284 5.214 4.157 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.499 6.654 2.331 1.00 0.00 H new ATOM 0 HB3 SER A 7 4.824 6.328 2.729 1.00 0.00 H new ATOM 0 HG SER A 7 5.571 8.336 3.651 1.00 0.00 H new ATOM 96 N GLN A 8 4.161 4.452 4.903 1.00 0.00 N ATOM 97 CA GLN A 8 3.263 4.224 6.070 1.00 0.00 C ATOM 98 C GLN A 8 3.387 2.771 6.540 1.00 0.00 C ATOM 99 O GLN A 8 3.287 2.482 7.716 1.00 0.00 O ATOM 100 CB GLN A 8 1.815 4.512 5.667 1.00 0.00 C ATOM 101 CG GLN A 8 1.787 5.639 4.633 1.00 0.00 C ATOM 102 CD GLN A 8 0.357 6.162 4.486 1.00 0.00 C ATOM 103 OE1 GLN A 8 -0.508 5.828 5.271 1.00 0.00 O ATOM 104 NE2 GLN A 8 0.070 6.974 3.507 1.00 0.00 N ATOM 0 H GLN A 8 3.763 4.214 3.995 1.00 0.00 H new ATOM 0 HA GLN A 8 3.551 4.891 6.883 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.356 3.614 5.254 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.232 4.794 6.544 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.451 6.447 4.942 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.153 5.275 3.673 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.796 7.255 2.848 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.880 7.329 3.400 1.00 0.00 H new ATOM 113 N GLY A 9 3.612 1.853 5.637 1.00 0.00 N ATOM 114 CA GLY A 9 3.748 0.427 6.051 1.00 0.00 C ATOM 115 C GLY A 9 2.735 -0.443 5.298 1.00 0.00 C ATOM 116 O GLY A 9 2.306 -1.469 5.787 1.00 0.00 O ATOM 0 H GLY A 9 3.707 2.028 4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.760 0.077 5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.588 0.336 7.125 1.00 0.00 H new ATOM 120 N TYR A 10 2.356 -0.052 4.112 1.00 0.00 N ATOM 121 CA TYR A 10 1.378 -0.871 3.339 1.00 0.00 C ATOM 122 C TYR A 10 2.146 -1.793 2.383 1.00 0.00 C ATOM 123 O TYR A 10 3.336 -1.641 2.186 1.00 0.00 O ATOM 124 CB TYR A 10 0.438 0.058 2.562 1.00 0.00 C ATOM 125 CG TYR A 10 -0.550 0.678 3.523 1.00 0.00 C ATOM 126 CD1 TYR A 10 -0.138 1.722 4.355 1.00 0.00 C ATOM 127 CD2 TYR A 10 -1.874 0.213 3.584 1.00 0.00 C ATOM 128 CE1 TYR A 10 -1.042 2.305 5.248 1.00 0.00 C ATOM 129 CE2 TYR A 10 -2.778 0.797 4.477 1.00 0.00 C ATOM 130 CZ TYR A 10 -2.363 1.844 5.310 1.00 0.00 C ATOM 131 OH TYR A 10 -3.255 2.419 6.192 1.00 0.00 O ATOM 0 H TYR A 10 2.679 0.796 3.646 1.00 0.00 H new ATOM 0 HA TYR A 10 0.779 -1.482 4.014 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.011 0.836 2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.089 -0.501 1.789 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.880 2.079 4.308 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.194 -0.595 2.942 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.721 3.112 5.891 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.796 0.441 4.524 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.128 1.982 6.106 1.00 0.00 H new ATOM 141 N ASN A 11 1.488 -2.765 1.810 1.00 0.00 N ATOM 142 CA ASN A 11 2.193 -3.713 0.895 1.00 0.00 C ATOM 143 C ASN A 11 2.387 -3.093 -0.493 1.00 0.00 C ATOM 144 O ASN A 11 2.504 -1.894 -0.643 1.00 0.00 O ATOM 145 CB ASN A 11 1.362 -4.993 0.771 1.00 0.00 C ATOM 146 CG ASN A 11 0.981 -5.493 2.164 1.00 0.00 C ATOM 147 OD1 ASN A 11 0.514 -4.733 2.989 1.00 0.00 O ATOM 148 ND2 ASN A 11 1.162 -6.750 2.465 1.00 0.00 N ATOM 0 H ASN A 11 0.492 -2.945 1.935 1.00 0.00 H new ATOM 0 HA ASN A 11 3.176 -3.938 1.309 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.464 -4.800 0.184 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.930 -5.758 0.242 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.911 -7.094 3.392 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.554 -7.389 1.773 1.00 0.00 H new ATOM 155 N CYS A 12 2.433 -3.922 -1.508 1.00 0.00 N ATOM 156 CA CYS A 12 2.625 -3.421 -2.903 1.00 0.00 C ATOM 157 C CYS A 12 1.830 -4.305 -3.866 1.00 0.00 C ATOM 158 O CYS A 12 1.856 -5.517 -3.776 1.00 0.00 O ATOM 159 CB CYS A 12 4.107 -3.488 -3.271 1.00 0.00 C ATOM 160 SG CYS A 12 5.083 -2.711 -1.964 1.00 0.00 S ATOM 0 H CYS A 12 2.345 -4.935 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 12 2.278 -2.390 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.414 -4.526 -3.402 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.281 -2.982 -4.220 1.00 0.00 H new ATOM 165 N CYS A 13 1.108 -3.711 -4.778 1.00 0.00 N ATOM 166 CA CYS A 13 0.300 -4.501 -5.729 1.00 0.00 C ATOM 167 C CYS A 13 1.202 -5.181 -6.759 1.00 0.00 C ATOM 168 O CYS A 13 2.134 -4.593 -7.268 1.00 0.00 O ATOM 169 CB CYS A 13 -0.653 -3.550 -6.441 1.00 0.00 C ATOM 170 SG CYS A 13 -1.368 -2.397 -5.246 1.00 0.00 S ATOM 0 H CYS A 13 1.048 -2.700 -4.900 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.252 -5.272 -5.192 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.121 -3.001 -7.218 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.444 -4.114 -6.935 1.00 0.00 H new ATOM 175 N ASN A 14 0.917 -6.413 -7.081 1.00 0.00 N ATOM 176 CA ASN A 14 1.744 -7.127 -8.093 1.00 0.00 C ATOM 177 C ASN A 14 1.332 -6.646 -9.485 1.00 0.00 C ATOM 178 O ASN A 14 0.161 -6.528 -9.785 1.00 0.00 O ATOM 179 CB ASN A 14 1.505 -8.634 -7.980 1.00 0.00 C ATOM 180 CG ASN A 14 1.667 -9.069 -6.522 1.00 0.00 C ATOM 181 OD1 ASN A 14 1.592 -8.257 -5.622 1.00 0.00 O ATOM 182 ND2 ASN A 14 1.886 -10.327 -6.248 1.00 0.00 N ATOM 0 H ASN A 14 0.148 -6.955 -6.687 1.00 0.00 H new ATOM 0 HA ASN A 14 2.801 -6.921 -7.924 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.505 -8.882 -8.335 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.211 -9.173 -8.612 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.994 -10.627 -5.279 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.949 -11.010 -7.003 1.00 0.00 H new ATOM 189 N ASN A 15 2.275 -6.351 -10.335 1.00 0.00 N ATOM 190 CA ASN A 15 1.909 -5.864 -11.693 1.00 0.00 C ATOM 191 C ASN A 15 0.863 -4.754 -11.544 1.00 0.00 C ATOM 192 O ASN A 15 -0.319 -4.996 -11.689 1.00 0.00 O ATOM 193 CB ASN A 15 1.324 -7.016 -12.513 1.00 0.00 C ATOM 194 CG ASN A 15 2.388 -8.098 -12.705 1.00 0.00 C ATOM 195 OD1 ASN A 15 3.557 -7.864 -12.473 1.00 0.00 O ATOM 196 ND2 ASN A 15 2.030 -9.281 -13.124 1.00 0.00 N ATOM 0 H ASN A 15 3.275 -6.425 -10.150 1.00 0.00 H new ATOM 0 HA ASN A 15 2.792 -5.480 -12.204 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.454 -7.433 -12.005 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.983 -6.650 -13.482 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.732 -10.009 -13.257 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.048 -9.478 -13.319 1.00 0.00 H new ATOM 203 N PRO A 16 1.334 -3.572 -11.239 1.00 0.00 N ATOM 204 CA PRO A 16 0.467 -2.397 -11.038 1.00 0.00 C ATOM 205 C PRO A 16 -0.021 -1.844 -12.379 1.00 0.00 C ATOM 206 O PRO A 16 -0.951 -1.062 -12.437 1.00 0.00 O ATOM 207 CB PRO A 16 1.381 -1.393 -10.331 1.00 0.00 C ATOM 208 CG PRO A 16 2.832 -1.811 -10.667 1.00 0.00 C ATOM 209 CD PRO A 16 2.777 -3.296 -11.073 1.00 0.00 C ATOM 0 HA PRO A 16 -0.432 -2.625 -10.466 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.180 -0.378 -10.673 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.213 -1.406 -9.254 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.233 -1.202 -11.477 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.486 -1.668 -9.807 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.326 -3.477 -11.997 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.220 -3.935 -10.309 1.00 0.00 H new ATOM 217 N SER A 17 0.597 -2.237 -13.457 1.00 0.00 N ATOM 218 CA SER A 17 0.168 -1.728 -14.789 1.00 0.00 C ATOM 219 C SER A 17 -1.188 -2.332 -15.167 1.00 0.00 C ATOM 220 O SER A 17 -1.753 -2.011 -16.193 1.00 0.00 O ATOM 221 CB SER A 17 1.208 -2.115 -15.841 1.00 0.00 C ATOM 222 OG SER A 17 1.070 -1.266 -16.972 1.00 0.00 O ATOM 0 H SER A 17 1.381 -2.889 -13.473 1.00 0.00 H new ATOM 0 HA SER A 17 0.077 -0.643 -14.745 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.212 -2.027 -15.426 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.075 -3.156 -16.135 1.00 0.00 H new ATOM 0 HG SER A 17 0.121 -1.171 -17.196 1.00 0.00 H new ATOM 228 N SER A 18 -1.716 -3.206 -14.351 1.00 0.00 N ATOM 229 CA SER A 18 -3.034 -3.821 -14.680 1.00 0.00 C ATOM 230 C SER A 18 -3.816 -4.099 -13.393 1.00 0.00 C ATOM 231 O SER A 18 -4.610 -5.016 -13.329 1.00 0.00 O ATOM 232 CB SER A 18 -2.806 -5.134 -15.429 1.00 0.00 C ATOM 233 OG SER A 18 -2.124 -6.048 -14.580 1.00 0.00 O ATOM 0 H SER A 18 -1.294 -3.519 -13.476 1.00 0.00 H new ATOM 0 HA SER A 18 -3.605 -3.134 -15.305 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.760 -5.556 -15.745 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.223 -4.954 -16.332 1.00 0.00 H new ATOM 0 HG SER A 18 -1.978 -6.891 -15.057 1.00 0.00 H new ATOM 239 N THR A 19 -3.601 -3.319 -12.368 1.00 0.00 N ATOM 240 CA THR A 19 -4.337 -3.546 -11.096 1.00 0.00 C ATOM 241 C THR A 19 -5.396 -2.455 -10.922 1.00 0.00 C ATOM 242 O THR A 19 -5.105 -1.359 -10.487 1.00 0.00 O ATOM 243 CB THR A 19 -3.347 -3.502 -9.927 1.00 0.00 C ATOM 244 OG1 THR A 19 -2.619 -4.721 -9.881 1.00 0.00 O ATOM 245 CG2 THR A 19 -4.104 -3.310 -8.613 1.00 0.00 C ATOM 0 H THR A 19 -2.948 -2.536 -12.359 1.00 0.00 H new ATOM 0 HA THR A 19 -4.826 -4.520 -11.119 1.00 0.00 H new ATOM 0 HB THR A 19 -2.659 -2.669 -10.068 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.883 -4.687 -10.528 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.395 -3.280 -7.786 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.662 -2.374 -8.648 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.796 -4.139 -8.467 1.00 0.00 H new ATOM 253 N LYS A 20 -6.623 -2.750 -11.257 1.00 0.00 N ATOM 254 CA LYS A 20 -7.701 -1.736 -11.108 1.00 0.00 C ATOM 255 C LYS A 20 -7.543 -1.031 -9.767 1.00 0.00 C ATOM 256 O LYS A 20 -7.586 -1.644 -8.718 1.00 0.00 O ATOM 257 CB LYS A 20 -9.063 -2.423 -11.173 1.00 0.00 C ATOM 258 CG LYS A 20 -9.591 -2.340 -12.602 1.00 0.00 C ATOM 259 CD LYS A 20 -11.096 -2.614 -12.610 1.00 0.00 C ATOM 260 CE LYS A 20 -11.450 -3.486 -13.816 1.00 0.00 C ATOM 261 NZ LYS A 20 -12.837 -4.011 -13.661 1.00 0.00 N ATOM 0 H LYS A 20 -6.924 -3.651 -11.628 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.632 -1.005 -11.914 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.975 -3.464 -10.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.760 -1.944 -10.485 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.389 -1.353 -13.018 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.076 -3.064 -13.233 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.390 -3.114 -11.687 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.647 -1.675 -12.653 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.371 -2.904 -14.734 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.744 -4.312 -13.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.077 -4.604 -14.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.898 -4.580 -12.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.505 -3.216 -13.601 1.00 0.00 H new ATOM 275 N VAL A 21 -7.339 0.252 -9.794 1.00 0.00 N ATOM 276 CA VAL A 21 -7.152 1.002 -8.530 1.00 0.00 C ATOM 277 C VAL A 21 -8.478 1.145 -7.781 1.00 0.00 C ATOM 278 O VAL A 21 -9.439 1.684 -8.294 1.00 0.00 O ATOM 279 CB VAL A 21 -6.607 2.399 -8.844 1.00 0.00 C ATOM 280 CG1 VAL A 21 -6.703 3.283 -7.607 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.145 2.301 -9.258 1.00 0.00 C ATOM 0 H VAL A 21 -7.294 0.816 -10.643 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.450 0.452 -7.904 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.196 2.829 -9.654 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.314 4.275 -7.837 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.745 3.365 -7.298 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.119 2.843 -6.799 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.762 3.297 -9.480 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.565 1.862 -8.446 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.059 1.673 -10.145 1.00 0.00 H new ATOM 291 N GLU A 22 -8.521 0.710 -6.551 1.00 0.00 N ATOM 292 CA GLU A 22 -9.758 0.868 -5.750 1.00 0.00 C ATOM 293 C GLU A 22 -9.481 1.949 -4.707 1.00 0.00 C ATOM 294 O GLU A 22 -10.379 2.573 -4.179 1.00 0.00 O ATOM 295 CB GLU A 22 -10.116 -0.451 -5.058 1.00 0.00 C ATOM 296 CG GLU A 22 -9.743 -1.627 -5.962 1.00 0.00 C ATOM 297 CD GLU A 22 -10.964 -2.527 -6.157 1.00 0.00 C ATOM 298 OE1 GLU A 22 -11.807 -2.548 -5.276 1.00 0.00 O ATOM 299 OE2 GLU A 22 -11.034 -3.181 -7.185 1.00 0.00 O ATOM 0 H GLU A 22 -7.748 0.251 -6.069 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.597 1.147 -6.387 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.588 -0.529 -4.108 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.182 -0.477 -4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.390 -1.261 -6.926 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.926 -2.196 -5.518 1.00 0.00 H new ATOM 306 N TYR A 23 -8.221 2.174 -4.418 1.00 0.00 N ATOM 307 CA TYR A 23 -7.847 3.211 -3.426 1.00 0.00 C ATOM 308 C TYR A 23 -7.365 4.451 -4.167 1.00 0.00 C ATOM 309 O TYR A 23 -7.075 4.418 -5.345 1.00 0.00 O ATOM 310 CB TYR A 23 -6.687 2.707 -2.570 1.00 0.00 C ATOM 311 CG TYR A 23 -6.821 3.251 -1.179 1.00 0.00 C ATOM 312 CD1 TYR A 23 -8.057 3.164 -0.547 1.00 0.00 C ATOM 313 CD2 TYR A 23 -5.727 3.837 -0.518 1.00 0.00 C ATOM 314 CE1 TYR A 23 -8.219 3.664 0.739 1.00 0.00 C ATOM 315 CE2 TYR A 23 -5.890 4.340 0.766 1.00 0.00 C ATOM 316 CZ TYR A 23 -7.138 4.259 1.402 1.00 0.00 C ATOM 317 OH TYR A 23 -7.296 4.756 2.679 1.00 0.00 O ATOM 0 H TYR A 23 -7.435 1.675 -4.835 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.712 3.437 -2.802 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.684 1.617 -2.547 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.737 3.019 -3.005 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -8.892 2.707 -1.057 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.765 3.896 -1.006 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -9.179 3.594 1.228 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.054 4.795 1.276 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.447 5.133 2.991 1.00 0.00 H new ATOM 327 N THR A 24 -7.238 5.531 -3.468 1.00 0.00 N ATOM 328 CA THR A 24 -6.734 6.775 -4.088 1.00 0.00 C ATOM 329 C THR A 24 -6.484 7.780 -2.977 1.00 0.00 C ATOM 330 O THR A 24 -7.401 8.284 -2.359 1.00 0.00 O ATOM 331 CB THR A 24 -7.743 7.340 -5.083 1.00 0.00 C ATOM 332 OG1 THR A 24 -8.432 6.274 -5.722 1.00 0.00 O ATOM 333 CG2 THR A 24 -6.986 8.165 -6.121 1.00 0.00 C ATOM 0 H THR A 24 -7.466 5.607 -2.477 1.00 0.00 H new ATOM 0 HA THR A 24 -5.815 6.566 -4.635 1.00 0.00 H new ATOM 0 HB THR A 24 -8.470 7.967 -4.567 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.786 5.602 -6.025 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.691 8.578 -6.842 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.457 8.978 -5.624 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.268 7.529 -6.639 1.00 0.00 H new ATOM 341 N ASP A 25 -5.249 8.058 -2.700 1.00 0.00 N ATOM 342 CA ASP A 25 -4.944 9.016 -1.601 1.00 0.00 C ATOM 343 C ASP A 25 -3.673 9.791 -1.933 1.00 0.00 C ATOM 344 O ASP A 25 -3.180 9.743 -3.038 1.00 0.00 O ATOM 345 CB ASP A 25 -4.739 8.234 -0.301 1.00 0.00 C ATOM 346 CG ASP A 25 -6.078 8.090 0.425 1.00 0.00 C ATOM 347 OD1 ASP A 25 -6.901 7.319 -0.040 1.00 0.00 O ATOM 348 OD2 ASP A 25 -6.259 8.752 1.433 1.00 0.00 O ATOM 0 H ASP A 25 -4.438 7.669 -3.181 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.771 9.717 -1.486 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.323 7.250 -0.518 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.021 8.750 0.337 1.00 0.00 H new ATOM 353 N ALA A 26 -3.121 10.491 -0.978 1.00 0.00 N ATOM 354 CA ALA A 26 -1.865 11.245 -1.245 1.00 0.00 C ATOM 355 C ALA A 26 -0.736 10.246 -1.519 1.00 0.00 C ATOM 356 O ALA A 26 0.362 10.617 -1.881 1.00 0.00 O ATOM 357 CB ALA A 26 -1.510 12.096 -0.023 1.00 0.00 C ATOM 0 H ALA A 26 -3.485 10.572 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.000 11.896 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.591 12.648 -0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.319 12.798 0.179 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.367 11.449 0.842 1.00 0.00 H new ATOM 363 N SER A 27 -1.006 8.976 -1.358 1.00 0.00 N ATOM 364 CA SER A 27 0.029 7.945 -1.612 1.00 0.00 C ATOM 365 C SER A 27 -0.040 7.519 -3.076 1.00 0.00 C ATOM 366 O SER A 27 0.606 6.583 -3.499 1.00 0.00 O ATOM 367 CB SER A 27 -0.237 6.742 -0.714 1.00 0.00 C ATOM 368 OG SER A 27 -0.675 7.199 0.559 1.00 0.00 O ATOM 0 H SER A 27 -1.910 8.612 -1.058 1.00 0.00 H new ATOM 0 HA SER A 27 1.019 8.347 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.993 6.098 -1.163 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.668 6.145 -0.608 1.00 0.00 H new ATOM 0 HG SER A 27 0.072 7.625 1.029 1.00 0.00 H new ATOM 374 N GLY A 28 -0.831 8.198 -3.848 1.00 0.00 N ATOM 375 CA GLY A 28 -0.963 7.836 -5.281 1.00 0.00 C ATOM 376 C GLY A 28 -2.254 7.054 -5.460 1.00 0.00 C ATOM 377 O GLY A 28 -3.308 7.449 -5.004 1.00 0.00 O ATOM 0 H GLY A 28 -1.395 8.993 -3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.974 8.733 -5.900 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.110 7.238 -5.602 1.00 0.00 H new ATOM 381 N GLN A 29 -2.167 5.934 -6.100 1.00 0.00 N ATOM 382 CA GLN A 29 -3.367 5.091 -6.298 1.00 0.00 C ATOM 383 C GLN A 29 -3.034 3.692 -5.798 1.00 0.00 C ATOM 384 O GLN A 29 -1.896 3.276 -5.828 1.00 0.00 O ATOM 385 CB GLN A 29 -3.718 5.045 -7.781 1.00 0.00 C ATOM 386 CG GLN A 29 -4.312 6.387 -8.204 1.00 0.00 C ATOM 387 CD GLN A 29 -4.580 6.377 -9.710 1.00 0.00 C ATOM 388 OE1 GLN A 29 -3.693 6.636 -10.498 1.00 0.00 O ATOM 389 NE2 GLN A 29 -5.775 6.087 -10.146 1.00 0.00 N ATOM 0 H GLN A 29 -1.306 5.560 -6.500 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.220 5.496 -5.753 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.827 4.827 -8.370 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.431 4.243 -7.973 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.238 6.574 -7.661 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.626 7.196 -7.952 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.520 5.869 -9.485 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.964 6.078 -11.148 1.00 0.00 H new ATOM 398 N TRP A 30 -3.997 2.966 -5.317 1.00 0.00 N ATOM 399 CA TRP A 30 -3.691 1.607 -4.810 1.00 0.00 C ATOM 400 C TRP A 30 -4.631 0.595 -5.448 1.00 0.00 C ATOM 401 O TRP A 30 -5.519 0.939 -6.193 1.00 0.00 O ATOM 402 CB TRP A 30 -3.911 1.517 -3.306 1.00 0.00 C ATOM 403 CG TRP A 30 -3.403 2.717 -2.558 1.00 0.00 C ATOM 404 CD1 TRP A 30 -3.478 4.033 -2.915 1.00 0.00 C ATOM 405 CD2 TRP A 30 -2.773 2.700 -1.262 1.00 0.00 C ATOM 406 NE1 TRP A 30 -2.892 4.791 -1.934 1.00 0.00 N ATOM 407 CE2 TRP A 30 -2.454 4.022 -0.892 1.00 0.00 C ATOM 408 CE3 TRP A 30 -2.440 1.663 -0.384 1.00 0.00 C ATOM 409 CZ2 TRP A 30 -1.835 4.309 0.304 1.00 0.00 C ATOM 410 CZ3 TRP A 30 -1.818 1.949 0.828 1.00 0.00 C ATOM 411 CH2 TRP A 30 -1.517 3.270 1.169 1.00 0.00 C ATOM 0 H TRP A 30 -4.974 3.251 -5.253 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.649 1.400 -5.054 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.976 1.398 -3.108 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.415 0.624 -2.926 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.925 4.414 -3.821 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.795 5.805 -1.977 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.666 0.640 -0.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.600 5.330 0.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.567 1.147 1.507 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.034 3.484 2.111 1.00 0.00 H new ATOM 422 N GLY A 31 -4.454 -0.651 -5.113 1.00 0.00 N ATOM 423 CA GLY A 31 -5.343 -1.714 -5.649 1.00 0.00 C ATOM 424 C GLY A 31 -5.713 -2.651 -4.500 1.00 0.00 C ATOM 425 O GLY A 31 -4.991 -2.766 -3.529 1.00 0.00 O ATOM 0 H GLY A 31 -3.722 -0.981 -4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.240 -1.275 -6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.840 -2.266 -6.443 1.00 0.00 H new ATOM 429 N VAL A 32 -6.825 -3.322 -4.588 1.00 0.00 N ATOM 430 CA VAL A 32 -7.213 -4.244 -3.486 1.00 0.00 C ATOM 431 C VAL A 32 -7.023 -5.684 -3.951 1.00 0.00 C ATOM 432 O VAL A 32 -7.315 -6.028 -5.079 1.00 0.00 O ATOM 433 CB VAL A 32 -8.674 -4.011 -3.094 1.00 0.00 C ATOM 434 CG1 VAL A 32 -9.159 -5.154 -2.208 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.788 -2.704 -2.316 1.00 0.00 C ATOM 0 H VAL A 32 -7.479 -3.273 -5.369 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.585 -4.054 -2.616 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.282 -3.963 -3.997 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.200 -4.984 -1.931 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.077 -6.095 -2.751 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.547 -5.201 -1.307 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.828 -2.537 -2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.175 -2.761 -1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.443 -1.879 -2.939 1.00 0.00 H new ATOM 445 N GLN A 33 -6.527 -6.524 -3.092 1.00 0.00 N ATOM 446 CA GLN A 33 -6.305 -7.945 -3.485 1.00 0.00 C ATOM 447 C GLN A 33 -6.148 -8.804 -2.230 1.00 0.00 C ATOM 448 O GLN A 33 -5.506 -8.414 -1.275 1.00 0.00 O ATOM 449 CB GLN A 33 -5.033 -8.046 -4.331 1.00 0.00 C ATOM 450 CG GLN A 33 -5.372 -7.799 -5.803 1.00 0.00 C ATOM 451 CD GLN A 33 -4.746 -6.478 -6.259 1.00 0.00 C ATOM 452 OE1 GLN A 33 -5.222 -5.415 -5.911 1.00 0.00 O ATOM 453 NE2 GLN A 33 -3.692 -6.499 -7.030 1.00 0.00 N ATOM 0 H GLN A 33 -6.265 -6.292 -2.134 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.158 -8.299 -4.063 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.299 -7.316 -3.990 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.583 -9.031 -4.212 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.999 -8.620 -6.415 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -6.453 -7.766 -5.937 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.292 -7.390 -7.323 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.269 -5.624 -7.340 1.00 0.00 H new ATOM 462 N ASN A 34 -6.727 -9.974 -2.223 1.00 0.00 N ATOM 463 CA ASN A 34 -6.608 -10.857 -1.029 1.00 0.00 C ATOM 464 C ASN A 34 -7.240 -10.166 0.181 1.00 0.00 C ATOM 465 O ASN A 34 -7.060 -10.581 1.309 1.00 0.00 O ATOM 466 CB ASN A 34 -5.131 -11.134 -0.745 1.00 0.00 C ATOM 467 CG ASN A 34 -4.815 -12.597 -1.062 1.00 0.00 C ATOM 468 OD1 ASN A 34 -4.515 -13.372 -0.176 1.00 0.00 O ATOM 469 ND2 ASN A 34 -4.868 -13.010 -2.300 1.00 0.00 N ATOM 0 H ASN A 34 -7.277 -10.356 -2.992 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.124 -11.798 -1.220 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.504 -10.477 -1.348 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.904 -10.920 0.300 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.658 -13.983 -2.523 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.120 -12.360 -3.044 1.00 0.00 H new ATOM 476 N GLY A 35 -7.979 -9.114 -0.043 1.00 0.00 N ATOM 477 CA GLY A 35 -8.623 -8.399 1.095 1.00 0.00 C ATOM 478 C GLY A 35 -7.572 -7.581 1.848 1.00 0.00 C ATOM 479 O GLY A 35 -7.676 -7.367 3.040 1.00 0.00 O ATOM 0 H GLY A 35 -8.165 -8.719 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.412 -7.744 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.092 -9.116 1.769 1.00 0.00 H new ATOM 483 N GLN A 36 -6.561 -7.117 1.164 1.00 0.00 N ATOM 484 CA GLN A 36 -5.509 -6.313 1.846 1.00 0.00 C ATOM 485 C GLN A 36 -5.065 -5.171 0.935 1.00 0.00 C ATOM 486 O GLN A 36 -5.045 -5.294 -0.273 1.00 0.00 O ATOM 487 CB GLN A 36 -4.311 -7.202 2.167 1.00 0.00 C ATOM 488 CG GLN A 36 -3.703 -7.738 0.870 1.00 0.00 C ATOM 489 CD GLN A 36 -2.319 -8.322 1.158 1.00 0.00 C ATOM 490 OE1 GLN A 36 -1.990 -9.396 0.690 1.00 0.00 O ATOM 491 NE2 GLN A 36 -1.487 -7.659 1.913 1.00 0.00 N ATOM 0 H GLN A 36 -6.419 -7.260 0.164 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.914 -5.903 2.771 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.564 -6.635 2.723 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.621 -8.030 2.804 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.350 -8.503 0.442 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.626 -6.938 0.134 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.761 -6.759 2.306 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.562 -8.041 2.110 1.00 0.00 H new ATOM 500 N TRP A 37 -4.723 -4.054 1.509 1.00 0.00 N ATOM 501 CA TRP A 37 -4.295 -2.891 0.703 1.00 0.00 C ATOM 502 C TRP A 37 -2.872 -3.049 0.183 1.00 0.00 C ATOM 503 O TRP A 37 -1.973 -3.459 0.890 1.00 0.00 O ATOM 504 CB TRP A 37 -4.380 -1.669 1.592 1.00 0.00 C ATOM 505 CG TRP A 37 -5.684 -1.027 1.386 1.00 0.00 C ATOM 506 CD1 TRP A 37 -6.443 -0.575 2.372 1.00 0.00 C ATOM 507 CD2 TRP A 37 -6.386 -0.749 0.147 1.00 0.00 C ATOM 508 NE1 TRP A 37 -7.585 -0.031 1.849 1.00 0.00 N ATOM 509 CE2 TRP A 37 -7.603 -0.112 0.466 1.00 0.00 C ATOM 510 CE3 TRP A 37 -6.091 -0.985 -1.207 1.00 0.00 C ATOM 511 CZ2 TRP A 37 -8.503 0.279 -0.529 1.00 0.00 C ATOM 512 CZ3 TRP A 37 -6.989 -0.592 -2.203 1.00 0.00 C ATOM 513 CH2 TRP A 37 -8.191 0.038 -1.865 1.00 0.00 C ATOM 0 H TRP A 37 -4.723 -3.900 2.517 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.943 -2.800 -0.169 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.260 -1.953 2.637 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.575 -0.973 1.356 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -6.200 -0.627 3.423 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -8.331 0.383 2.408 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -5.166 -1.472 -1.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -9.431 0.763 -0.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -6.753 -0.776 -3.241 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -8.879 0.338 -2.642 1.00 0.00 H new ATOM 524 N CYS A 38 -2.669 -2.695 -1.054 1.00 0.00 N ATOM 525 CA CYS A 38 -1.313 -2.783 -1.647 1.00 0.00 C ATOM 526 C CYS A 38 -1.004 -1.455 -2.341 1.00 0.00 C ATOM 527 O CYS A 38 -1.885 -0.789 -2.844 1.00 0.00 O ATOM 528 CB CYS A 38 -1.272 -3.924 -2.657 1.00 0.00 C ATOM 529 SG CYS A 38 -2.426 -3.579 -4.003 1.00 0.00 S ATOM 0 H CYS A 38 -3.393 -2.346 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.571 -2.976 -0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.262 -4.039 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.534 -4.864 -2.171 1.00 0.00 H new ATOM 534 N GLY A 39 0.232 -1.056 -2.356 1.00 0.00 N ATOM 535 CA GLY A 39 0.593 0.242 -2.999 1.00 0.00 C ATOM 536 C GLY A 39 0.855 0.042 -4.490 1.00 0.00 C ATOM 537 O GLY A 39 1.698 -0.738 -4.885 1.00 0.00 O ATOM 0 H GLY A 39 1.014 -1.571 -1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.213 0.962 -2.858 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.479 0.658 -2.520 1.00 0.00 H new ATOM 541 N ILE A 40 0.146 0.753 -5.323 1.00 0.00 N ATOM 542 CA ILE A 40 0.362 0.614 -6.786 1.00 0.00 C ATOM 543 C ILE A 40 1.418 1.622 -7.229 1.00 0.00 C ATOM 544 O ILE A 40 1.243 2.818 -7.109 1.00 0.00 O ATOM 545 CB ILE A 40 -0.952 0.880 -7.519 1.00 0.00 C ATOM 546 CG1 ILE A 40 -1.876 -0.322 -7.324 1.00 0.00 C ATOM 547 CG2 ILE A 40 -0.688 1.095 -9.013 1.00 0.00 C ATOM 548 CD1 ILE A 40 -3.037 -0.231 -8.308 1.00 0.00 C ATOM 0 H ILE A 40 -0.573 1.424 -5.051 1.00 0.00 H new ATOM 0 HA ILE A 40 0.702 -0.395 -7.019 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.420 1.778 -7.116 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.324 -1.249 -7.480 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.252 -0.344 -6.301 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.631 1.284 -9.526 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.025 1.950 -9.146 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.219 0.204 -9.432 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.698 -1.087 -8.171 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.594 0.689 -8.130 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.651 -0.230 -9.327 1.00 0.00 H new ATOM 560 N ASP A 41 2.519 1.145 -7.734 1.00 0.00 N ATOM 561 CA ASP A 41 3.594 2.075 -8.179 1.00 0.00 C ATOM 562 C ASP A 41 4.175 1.595 -9.510 1.00 0.00 C ATOM 563 O ASP A 41 4.236 0.412 -9.782 1.00 0.00 O ATOM 564 CB ASP A 41 4.702 2.115 -7.125 1.00 0.00 C ATOM 565 CG ASP A 41 5.565 3.359 -7.337 1.00 0.00 C ATOM 566 OD1 ASP A 41 5.000 4.419 -7.547 1.00 0.00 O ATOM 567 OD2 ASP A 41 6.778 3.231 -7.285 1.00 0.00 O ATOM 0 H ASP A 41 2.722 0.153 -7.858 1.00 0.00 H new ATOM 0 HA ASP A 41 3.175 3.073 -8.308 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.267 2.127 -6.126 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.316 1.217 -7.194 1.00 0.00 H new