USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 321 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 21 ASN : amide:sc= 0.815 K(o=0.28,f=-4.9!) USER MOD Set 1.2: A 25 MET CE :methyl -174:sc= -0.534 (180deg=-0.62) USER MOD Set 2.1: A 18 LYS NZ :NH3+ 180:sc= 1.25 (180deg=0) USER MOD Set 2.2: A 22 HIS : no HE2:sc= 0.252 K(o=1.5,f=-3.8) USER MOD Set 3.1: A 10 SER OG : rot 102:sc= 1.29 USER MOD Set 3.2: A 12 ASN : amide:sc= 1.16 K(o=2.4,f=1.9) USER MOD Set 4.1: A 7 HIS : no HE2:sc= 1.64 K(o=2.1,f=-6.4!) USER MOD Set 4.2: A 41 TYR OH : rot 180:sc= 0.46 USER MOD Set 5.1: A 3 HIS : no HD1:sc= 0.959 K(o=2.3,f=-5.2!) USER MOD Set 5.2: A 32 TYR OH : rot 14:sc= 1.31 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 175:sc= 0.105 USER MOD Single : A 9 LYS NZ :NH3+ 172:sc=-0.00876 (180deg=-0.122) USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0981) USER MOD Single : A 17 HIS : no HD1:sc= -0.0469 X(o=-0.047,f=-0.047) USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= -0.0263 (180deg=-0.264) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 0.829 (180deg=0.731) USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= -0.171 (180deg=-0.648) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.0901 X(o=-0.09,f=-0.099) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 30:sc= -0.151 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -12.575 -10.080 2.570 1.00 0.00 N ATOM 12 CA LYS A 2 -11.322 -10.651 2.164 1.00 0.00 C ATOM 13 C LYS A 2 -10.248 -9.588 2.044 1.00 0.00 C ATOM 14 O LYS A 2 -10.216 -8.846 1.065 1.00 0.00 O ATOM 15 CB LYS A 2 -11.472 -11.392 0.831 1.00 0.00 C ATOM 16 CG LYS A 2 -12.438 -12.563 0.855 1.00 0.00 C ATOM 17 CD LYS A 2 -12.598 -13.176 -0.531 1.00 0.00 C ATOM 18 CE LYS A 2 -13.520 -14.384 -0.496 1.00 0.00 C ATOM 19 NZ LYS A 2 -13.765 -14.947 -1.841 1.00 0.00 N ATOM 0 HA LYS A 2 -11.019 -11.362 2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.803 -10.682 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.492 -11.755 0.522 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.078 -13.321 1.551 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.409 -12.229 1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.998 -12.430 -1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.622 -13.472 -0.915 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.083 -15.152 0.142 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.471 -14.099 -0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.399 -15.768 -1.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.207 -14.224 -2.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.862 -15.245 -2.262 1.00 0.00 H new ATOM 33 N HIS A 3 -9.418 -9.477 3.053 1.00 0.00 N ATOM 34 CA HIS A 3 -8.290 -8.569 3.002 1.00 0.00 C ATOM 35 C HIS A 3 -7.223 -9.156 2.121 1.00 0.00 C ATOM 36 O HIS A 3 -6.704 -10.242 2.389 1.00 0.00 O ATOM 37 CB HIS A 3 -7.737 -8.241 4.400 1.00 0.00 C ATOM 38 CG HIS A 3 -8.589 -7.284 5.186 1.00 0.00 C ATOM 39 ND1 HIS A 3 -8.081 -6.236 5.928 1.00 0.00 N ATOM 40 CD2 HIS A 3 -9.934 -7.228 5.340 1.00 0.00 C ATOM 41 CE1 HIS A 3 -9.104 -5.592 6.492 1.00 0.00 C ATOM 42 NE2 HIS A 3 -10.256 -6.154 6.163 1.00 0.00 N ATOM 0 H HIS A 3 -9.500 -10.004 3.923 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.632 -7.623 2.581 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -7.634 -9.167 4.965 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.738 -7.819 4.294 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -10.644 -7.909 4.894 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -9.005 -4.727 7.132 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -11.189 -5.860 6.453 1.00 0.00 H new ATOM 50 N CYS A 4 -6.943 -8.476 1.062 1.00 0.00 N ATOM 51 CA CYS A 4 -6.000 -8.924 0.092 1.00 0.00 C ATOM 52 C CYS A 4 -4.870 -7.922 -0.034 1.00 0.00 C ATOM 53 O CYS A 4 -5.080 -6.781 -0.474 1.00 0.00 O ATOM 54 CB CYS A 4 -6.716 -9.103 -1.238 1.00 0.00 C ATOM 55 SG CYS A 4 -8.085 -10.312 -1.190 1.00 0.00 S ATOM 0 H CYS A 4 -7.370 -7.577 0.841 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.570 -9.877 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.108 -8.138 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.992 -9.419 -1.989 1.00 0.00 H new ATOM 60 N GLY A 5 -3.700 -8.321 0.397 1.00 0.00 N ATOM 61 CA GLY A 5 -2.544 -7.469 0.334 1.00 0.00 C ATOM 62 C GLY A 5 -1.888 -7.530 -0.999 1.00 0.00 C ATOM 63 O GLY A 5 -1.193 -8.495 -1.308 1.00 0.00 O ATOM 0 H GLY A 5 -3.524 -9.242 0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.837 -6.441 0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.832 -7.765 1.104 1.00 0.00 H new ATOM 67 N LYS A 6 -2.111 -6.530 -1.797 1.00 0.00 N ATOM 68 CA LYS A 6 -1.547 -6.488 -3.108 1.00 0.00 C ATOM 69 C LYS A 6 -0.125 -6.002 -3.051 1.00 0.00 C ATOM 70 O LYS A 6 0.181 -4.998 -2.388 1.00 0.00 O ATOM 71 CB LYS A 6 -2.344 -5.563 -4.032 1.00 0.00 C ATOM 72 CG LYS A 6 -1.722 -5.413 -5.418 1.00 0.00 C ATOM 73 CD LYS A 6 -2.389 -4.345 -6.261 1.00 0.00 C ATOM 74 CE LYS A 6 -1.616 -4.135 -7.560 1.00 0.00 C ATOM 75 NZ LYS A 6 -2.218 -3.099 -8.422 1.00 0.00 N ATOM 0 H LYS A 6 -2.687 -5.723 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.581 -7.502 -3.506 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.358 -5.950 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.424 -4.580 -3.569 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.664 -5.173 -5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.781 -6.368 -5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.415 -4.637 -6.484 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.437 -3.410 -5.703 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.589 -3.854 -7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.572 -5.076 -8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.653 -2.998 -9.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.189 -3.376 -8.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.237 -2.192 -7.913 1.00 0.00 H new ATOM 89 N HIS A 7 0.730 -6.714 -3.718 1.00 0.00 N ATOM 90 CA HIS A 7 2.068 -6.273 -3.921 1.00 0.00 C ATOM 91 C HIS A 7 1.978 -5.253 -5.033 1.00 0.00 C ATOM 92 O HIS A 7 1.708 -5.613 -6.196 1.00 0.00 O ATOM 93 CB HIS A 7 2.988 -7.460 -4.328 1.00 0.00 C ATOM 94 CG HIS A 7 4.447 -7.105 -4.584 1.00 0.00 C ATOM 95 ND1 HIS A 7 5.458 -7.252 -3.657 1.00 0.00 N ATOM 96 CD2 HIS A 7 5.048 -6.628 -5.701 1.00 0.00 C ATOM 97 CE1 HIS A 7 6.606 -6.869 -4.217 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.416 -6.481 -5.462 1.00 0.00 N ATOM 0 H HIS A 7 0.515 -7.619 -4.137 1.00 0.00 H new ATOM 0 HA HIS A 7 2.501 -5.851 -3.014 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.949 -8.213 -3.541 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.581 -7.919 -5.229 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.346 -7.596 -2.703 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.548 -6.398 -6.630 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.563 -6.876 -3.717 1.00 0.00 H new ATOM 106 N SER A 8 2.061 -3.994 -4.665 1.00 0.00 N ATOM 107 CA SER A 8 2.020 -2.903 -5.605 1.00 0.00 C ATOM 108 C SER A 8 3.218 -3.014 -6.561 1.00 0.00 C ATOM 109 O SER A 8 4.127 -3.789 -6.299 1.00 0.00 O ATOM 110 CB SER A 8 2.029 -1.597 -4.816 1.00 0.00 C ATOM 111 OG SER A 8 0.978 -1.613 -3.847 1.00 0.00 O ATOM 0 H SER A 8 2.160 -3.699 -3.694 1.00 0.00 H new ATOM 0 HA SER A 8 1.116 -2.932 -6.213 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.991 -1.466 -4.321 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.901 -0.752 -5.492 1.00 0.00 H new ATOM 0 HG SER A 8 1.038 -0.812 -3.286 1.00 0.00 H new ATOM 117 N LYS A 9 3.227 -2.242 -7.646 1.00 0.00 N ATOM 118 CA LYS A 9 4.272 -2.346 -8.687 1.00 0.00 C ATOM 119 C LYS A 9 5.725 -2.242 -8.127 1.00 0.00 C ATOM 120 O LYS A 9 6.685 -2.651 -8.794 1.00 0.00 O ATOM 121 CB LYS A 9 4.011 -1.352 -9.841 1.00 0.00 C ATOM 122 CG LYS A 9 4.967 -1.510 -11.012 1.00 0.00 C ATOM 123 CD LYS A 9 4.634 -0.601 -12.174 1.00 0.00 C ATOM 124 CE LYS A 9 5.676 -0.730 -13.287 1.00 0.00 C ATOM 125 NZ LYS A 9 5.788 -2.101 -13.827 1.00 0.00 N ATOM 0 H LYS A 9 2.522 -1.530 -7.836 1.00 0.00 H new ATOM 0 HA LYS A 9 4.200 -3.354 -9.095 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.989 -1.483 -10.197 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.086 -0.335 -9.457 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.983 -1.303 -10.675 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.949 -2.546 -11.351 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.647 -0.850 -12.564 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.589 0.433 -11.831 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.418 -0.048 -14.097 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.647 -0.417 -12.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.407 -2.095 -14.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.191 -2.728 -13.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.845 -2.446 -14.097 1.00 0.00 H new ATOM 139 N SER A 10 5.859 -1.718 -6.904 1.00 0.00 N ATOM 140 CA SER A 10 7.118 -1.671 -6.188 1.00 0.00 C ATOM 141 C SER A 10 8.066 -0.620 -6.765 1.00 0.00 C ATOM 142 O SER A 10 8.787 -0.842 -7.751 1.00 0.00 O ATOM 143 CB SER A 10 7.744 -3.098 -6.074 1.00 0.00 C ATOM 144 OG SER A 10 9.039 -3.099 -5.487 1.00 0.00 O ATOM 0 H SER A 10 5.080 -1.312 -6.385 1.00 0.00 H new ATOM 0 HA SER A 10 6.924 -1.341 -5.167 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.083 -3.731 -5.481 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.803 -3.542 -7.068 1.00 0.00 H new ATOM 0 HG SER A 10 8.975 -3.388 -4.553 1.00 0.00 H new ATOM 150 N TRP A 11 8.007 0.541 -6.167 1.00 0.00 N ATOM 151 CA TRP A 11 8.823 1.669 -6.536 1.00 0.00 C ATOM 152 C TRP A 11 9.729 1.895 -5.356 1.00 0.00 C ATOM 153 O TRP A 11 9.291 2.433 -4.324 1.00 0.00 O ATOM 154 CB TRP A 11 7.932 2.907 -6.748 1.00 0.00 C ATOM 155 CG TRP A 11 6.720 2.641 -7.598 1.00 0.00 C ATOM 156 CD1 TRP A 11 6.637 2.687 -8.953 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.409 2.276 -7.130 1.00 0.00 C ATOM 158 NE1 TRP A 11 5.361 2.369 -9.357 1.00 0.00 N ATOM 159 CE2 TRP A 11 4.593 2.116 -8.258 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.855 2.069 -5.863 1.00 0.00 C ATOM 161 CZ2 TRP A 11 3.253 1.758 -8.162 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.525 1.716 -5.770 1.00 0.00 C ATOM 163 CH2 TRP A 11 2.739 1.562 -6.913 1.00 0.00 C ATOM 0 H TRP A 11 7.374 0.734 -5.390 1.00 0.00 H new ATOM 0 HA TRP A 11 9.378 1.494 -7.458 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.609 3.282 -5.777 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.525 3.695 -7.212 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.453 2.936 -9.616 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.040 2.329 -10.324 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.457 2.183 -4.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.641 1.639 -9.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.085 1.556 -4.797 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.701 1.282 -6.807 1.00 0.00 H new ATOM 174 N ASN A 12 10.953 1.458 -5.444 1.00 0.00 N ATOM 175 CA ASN A 12 11.782 1.461 -4.273 1.00 0.00 C ATOM 176 C ASN A 12 12.628 2.694 -4.135 1.00 0.00 C ATOM 177 O ASN A 12 13.823 2.697 -4.445 1.00 0.00 O ATOM 178 CB ASN A 12 12.613 0.176 -4.101 1.00 0.00 C ATOM 179 CG ASN A 12 11.759 -1.084 -4.093 1.00 0.00 C ATOM 180 OD1 ASN A 12 11.564 -1.715 -5.134 1.00 0.00 O ATOM 181 ND2 ASN A 12 11.239 -1.458 -2.944 1.00 0.00 N ATOM 0 H ASN A 12 11.391 1.103 -6.294 1.00 0.00 H new ATOM 0 HA ASN A 12 11.073 1.482 -3.446 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.342 0.110 -4.909 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.175 0.234 -3.169 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.655 -2.293 -2.896 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.420 -0.913 -2.101 1.00 0.00 H new ATOM 188 N GLY A 13 11.978 3.765 -3.769 1.00 0.00 N ATOM 189 CA GLY A 13 12.679 4.934 -3.360 1.00 0.00 C ATOM 190 C GLY A 13 12.974 4.730 -1.915 1.00 0.00 C ATOM 191 O GLY A 13 14.085 4.353 -1.540 1.00 0.00 O ATOM 0 H GLY A 13 10.961 3.845 -3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.596 5.064 -3.934 1.00 0.00 H new ATOM 0 HA3 GLY A 13 12.076 5.829 -3.516 1.00 0.00 H new ATOM 195 N LYS A 14 11.972 4.930 -1.117 1.00 0.00 N ATOM 196 CA LYS A 14 11.978 4.578 0.249 1.00 0.00 C ATOM 197 C LYS A 14 10.562 4.195 0.580 1.00 0.00 C ATOM 198 O LYS A 14 9.620 4.867 0.152 1.00 0.00 O ATOM 199 CB LYS A 14 12.400 5.746 1.105 1.00 0.00 C ATOM 200 CG LYS A 14 12.532 5.436 2.583 1.00 0.00 C ATOM 201 CD LYS A 14 13.678 4.468 2.867 1.00 0.00 C ATOM 202 CE LYS A 14 13.798 4.150 4.359 1.00 0.00 C ATOM 203 NZ LYS A 14 12.591 3.475 4.906 1.00 0.00 N ATOM 0 H LYS A 14 11.099 5.360 -1.421 1.00 0.00 H new ATOM 0 HA LYS A 14 12.681 3.767 0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.357 6.119 0.740 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.675 6.550 0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.695 6.362 3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.598 5.009 2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.520 3.544 2.310 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.614 4.899 2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.668 3.514 4.521 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.972 5.075 4.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.785 3.148 5.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.795 4.144 4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.348 2.660 4.308 1.00 0.00 H new ATOM 217 N CYS A 15 10.401 3.119 1.253 1.00 0.00 N ATOM 218 CA CYS A 15 9.104 2.687 1.643 1.00 0.00 C ATOM 219 C CYS A 15 8.686 3.390 2.918 1.00 0.00 C ATOM 220 O CYS A 15 9.225 3.117 4.007 1.00 0.00 O ATOM 221 CB CYS A 15 9.089 1.184 1.827 1.00 0.00 C ATOM 222 SG CYS A 15 7.515 0.499 2.398 1.00 0.00 S ATOM 0 H CYS A 15 11.162 2.509 1.552 1.00 0.00 H new ATOM 0 HA CYS A 15 8.391 2.943 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.350 0.714 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.866 0.913 2.541 1.00 0.00 H new ATOM 227 N PHE A 16 7.799 4.334 2.771 1.00 0.00 N ATOM 228 CA PHE A 16 7.230 5.045 3.876 1.00 0.00 C ATOM 229 C PHE A 16 5.825 4.518 4.089 1.00 0.00 C ATOM 230 O PHE A 16 4.955 4.708 3.228 1.00 0.00 O ATOM 231 CB PHE A 16 7.168 6.545 3.580 1.00 0.00 C ATOM 232 CG PHE A 16 8.491 7.234 3.400 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.327 7.456 4.480 1.00 0.00 C ATOM 234 CD2 PHE A 16 8.880 7.691 2.152 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.528 8.118 4.320 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.078 8.348 1.984 1.00 0.00 C ATOM 237 CZ PHE A 16 10.905 8.565 3.069 1.00 0.00 C ATOM 0 H PHE A 16 7.446 4.635 1.862 1.00 0.00 H new ATOM 0 HA PHE A 16 7.844 4.898 4.764 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.577 6.693 2.676 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.633 7.034 4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.037 7.107 5.460 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.236 7.530 1.300 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.171 8.286 5.171 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.371 8.694 1.004 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.844 9.083 2.939 1.00 0.00 H new ATOM 247 N HIS A 17 5.596 3.852 5.208 1.00 0.00 N ATOM 248 CA HIS A 17 4.302 3.245 5.483 1.00 0.00 C ATOM 249 C HIS A 17 3.210 4.301 5.586 1.00 0.00 C ATOM 250 O HIS A 17 2.127 4.112 5.083 1.00 0.00 O ATOM 251 CB HIS A 17 4.323 2.348 6.753 1.00 0.00 C ATOM 252 CG HIS A 17 4.464 3.066 8.080 1.00 0.00 C ATOM 253 ND1 HIS A 17 3.387 3.453 8.856 1.00 0.00 N ATOM 254 CD2 HIS A 17 5.565 3.454 8.763 1.00 0.00 C ATOM 255 CE1 HIS A 17 3.844 4.046 9.950 1.00 0.00 C ATOM 256 NE2 HIS A 17 5.166 4.073 9.950 1.00 0.00 N ATOM 0 H HIS A 17 6.290 3.717 5.943 1.00 0.00 H new ATOM 0 HA HIS A 17 4.077 2.596 4.637 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.402 1.765 6.775 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.146 1.640 6.658 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.586 3.309 8.443 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.222 4.452 10.734 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.772 4.466 10.671 1.00 0.00 H new ATOM 264 N LYS A 18 3.536 5.420 6.203 1.00 0.00 N ATOM 265 CA LYS A 18 2.601 6.510 6.399 1.00 0.00 C ATOM 266 C LYS A 18 2.222 7.135 5.057 1.00 0.00 C ATOM 267 O LYS A 18 1.030 7.263 4.733 1.00 0.00 O ATOM 268 CB LYS A 18 3.224 7.547 7.352 1.00 0.00 C ATOM 269 CG LYS A 18 2.440 8.836 7.545 1.00 0.00 C ATOM 270 CD LYS A 18 1.085 8.602 8.171 1.00 0.00 C ATOM 271 CE LYS A 18 0.386 9.923 8.410 1.00 0.00 C ATOM 272 NZ LYS A 18 -0.939 9.748 9.023 1.00 0.00 N ATOM 0 H LYS A 18 4.465 5.599 6.585 1.00 0.00 H new ATOM 0 HA LYS A 18 1.684 6.132 6.851 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.359 7.079 8.327 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.216 7.802 6.980 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.015 9.516 8.174 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.311 9.327 6.580 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.478 7.974 7.519 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.199 8.067 9.114 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.004 10.547 9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.279 10.452 7.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.380 10.679 9.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.539 9.175 8.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.837 9.267 9.939 1.00 0.00 H new ATOM 286 N LYS A 19 3.230 7.482 4.276 1.00 0.00 N ATOM 287 CA LYS A 19 3.027 8.087 2.970 1.00 0.00 C ATOM 288 C LYS A 19 2.241 7.154 2.061 1.00 0.00 C ATOM 289 O LYS A 19 1.192 7.530 1.521 1.00 0.00 O ATOM 290 CB LYS A 19 4.366 8.393 2.311 1.00 0.00 C ATOM 291 CG LYS A 19 4.245 9.078 0.965 1.00 0.00 C ATOM 292 CD LYS A 19 5.594 9.247 0.306 1.00 0.00 C ATOM 293 CE LYS A 19 5.478 10.063 -0.965 1.00 0.00 C ATOM 294 NZ LYS A 19 5.119 11.471 -0.685 1.00 0.00 N ATOM 0 H LYS A 19 4.210 7.353 4.528 1.00 0.00 H new ATOM 0 HA LYS A 19 2.467 9.011 3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.952 9.025 2.978 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.919 7.462 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.592 8.494 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.777 10.054 1.093 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.281 9.737 0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.016 8.269 0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.424 10.030 -1.505 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.724 9.618 -1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.327 12.055 -1.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.105 11.533 -0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.673 11.816 0.125 1.00 0.00 H new ATOM 308 N CYS A 20 2.733 5.936 1.928 1.00 0.00 N ATOM 309 CA CYS A 20 2.155 4.959 1.029 1.00 0.00 C ATOM 310 C CYS A 20 0.748 4.539 1.461 1.00 0.00 C ATOM 311 O CYS A 20 -0.109 4.267 0.616 1.00 0.00 O ATOM 312 CB CYS A 20 3.071 3.747 0.884 1.00 0.00 C ATOM 313 SG CYS A 20 2.458 2.485 -0.266 1.00 0.00 S ATOM 0 H CYS A 20 3.546 5.597 2.442 1.00 0.00 H new ATOM 0 HA CYS A 20 2.058 5.435 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.051 4.085 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.211 3.292 1.865 1.00 0.00 H new ATOM 318 N ASN A 21 0.497 4.528 2.768 1.00 0.00 N ATOM 319 CA ASN A 21 -0.822 4.174 3.296 1.00 0.00 C ATOM 320 C ASN A 21 -1.876 5.115 2.766 1.00 0.00 C ATOM 321 O ASN A 21 -2.883 4.682 2.208 1.00 0.00 O ATOM 322 CB ASN A 21 -0.819 4.185 4.830 1.00 0.00 C ATOM 323 CG ASN A 21 -2.159 3.851 5.445 1.00 0.00 C ATOM 324 OD1 ASN A 21 -2.495 2.685 5.603 1.00 0.00 O ATOM 325 ND2 ASN A 21 -2.897 4.853 5.855 1.00 0.00 N ATOM 0 H ASN A 21 1.188 4.760 3.482 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.059 3.164 2.962 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.077 3.471 5.188 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.506 5.170 5.176 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.785 4.674 6.324 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.584 5.812 5.705 1.00 0.00 H new ATOM 332 N HIS A 22 -1.615 6.399 2.884 1.00 0.00 N ATOM 333 CA HIS A 22 -2.559 7.398 2.428 1.00 0.00 C ATOM 334 C HIS A 22 -2.531 7.520 0.909 1.00 0.00 C ATOM 335 O HIS A 22 -3.549 7.809 0.288 1.00 0.00 O ATOM 336 CB HIS A 22 -2.338 8.746 3.132 1.00 0.00 C ATOM 337 CG HIS A 22 -2.578 8.672 4.620 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.811 8.835 5.211 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.716 8.406 5.632 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.675 8.664 6.526 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.414 8.397 6.843 1.00 0.00 N ATOM 0 H HIS A 22 -0.759 6.776 3.291 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.561 7.069 2.703 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.318 9.084 2.949 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.004 9.492 2.697 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.681 9.050 4.725 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.657 8.229 5.520 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.483 8.733 7.239 1.00 0.00 H new ATOM 349 N TRP A 23 -1.364 7.233 0.320 1.00 0.00 N ATOM 350 CA TRP A 23 -1.190 7.212 -1.137 1.00 0.00 C ATOM 351 C TRP A 23 -2.134 6.181 -1.720 1.00 0.00 C ATOM 352 O TRP A 23 -2.985 6.501 -2.535 1.00 0.00 O ATOM 353 CB TRP A 23 0.270 6.858 -1.490 1.00 0.00 C ATOM 354 CG TRP A 23 0.595 6.798 -2.966 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.561 5.691 -3.774 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.034 7.880 -3.794 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.948 6.025 -5.052 1.00 0.00 N ATOM 358 CE2 TRP A 23 1.240 7.362 -5.090 1.00 0.00 C ATOM 359 CE3 TRP A 23 1.267 9.238 -3.568 1.00 0.00 C ATOM 360 CZ2 TRP A 23 1.673 8.159 -6.148 1.00 0.00 C ATOM 361 CZ3 TRP A 23 1.694 10.026 -4.619 1.00 0.00 C ATOM 362 CH2 TRP A 23 1.893 9.484 -5.893 1.00 0.00 C ATOM 0 H TRP A 23 -0.515 7.009 0.839 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.414 8.194 -1.553 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.925 7.593 -1.023 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.507 5.891 -1.046 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.272 4.701 -3.454 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.007 5.382 -5.841 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.116 9.665 -2.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.829 7.745 -7.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.877 11.078 -4.454 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.228 10.127 -6.694 1.00 0.00 H new ATOM 373 N CYS A 24 -2.010 4.953 -1.257 1.00 0.00 N ATOM 374 CA CYS A 24 -2.869 3.889 -1.703 1.00 0.00 C ATOM 375 C CYS A 24 -4.319 4.125 -1.335 1.00 0.00 C ATOM 376 O CYS A 24 -5.185 3.985 -2.188 1.00 0.00 O ATOM 377 CB CYS A 24 -2.366 2.507 -1.247 1.00 0.00 C ATOM 378 SG CYS A 24 -0.989 1.872 -2.263 1.00 0.00 S ATOM 0 H CYS A 24 -1.314 4.672 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.826 3.892 -2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.043 2.570 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.192 1.797 -1.282 1.00 0.00 H new ATOM 383 N MET A 25 -4.575 4.548 -0.097 1.00 0.00 N ATOM 384 CA MET A 25 -5.944 4.786 0.392 1.00 0.00 C ATOM 385 C MET A 25 -6.695 5.782 -0.497 1.00 0.00 C ATOM 386 O MET A 25 -7.824 5.519 -0.914 1.00 0.00 O ATOM 387 CB MET A 25 -5.926 5.306 1.835 1.00 0.00 C ATOM 388 CG MET A 25 -7.310 5.491 2.445 1.00 0.00 C ATOM 389 SD MET A 25 -7.276 6.212 4.106 1.00 0.00 S ATOM 390 CE MET A 25 -6.279 5.014 4.995 1.00 0.00 C ATOM 0 H MET A 25 -3.849 4.736 0.595 1.00 0.00 H new ATOM 0 HA MET A 25 -6.465 3.829 0.359 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.358 4.611 2.453 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.399 6.260 1.860 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.904 6.130 1.792 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.812 4.524 2.487 1.00 0.00 H new ATOM 0 HE1 MET A 25 -6.261 5.270 6.054 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.707 4.019 4.869 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.262 5.024 4.602 1.00 0.00 H new ATOM 400 N GLU A 26 -6.052 6.885 -0.808 1.00 0.00 N ATOM 401 CA GLU A 26 -6.668 7.932 -1.589 1.00 0.00 C ATOM 402 C GLU A 26 -6.574 7.629 -3.091 1.00 0.00 C ATOM 403 O GLU A 26 -7.583 7.429 -3.760 1.00 0.00 O ATOM 404 CB GLU A 26 -5.986 9.269 -1.274 1.00 0.00 C ATOM 405 CG GLU A 26 -6.637 10.483 -1.910 1.00 0.00 C ATOM 406 CD GLU A 26 -8.029 10.724 -1.394 1.00 0.00 C ATOM 407 OE1 GLU A 26 -8.173 11.256 -0.279 1.00 0.00 O ATOM 408 OE2 GLU A 26 -9.011 10.412 -2.096 1.00 0.00 O ATOM 0 H GLU A 26 -5.091 7.080 -0.528 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.724 7.989 -1.326 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.971 9.407 -0.193 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.948 9.217 -1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.024 11.363 -1.718 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.671 10.349 -2.991 1.00 0.00 H new ATOM 415 N LYS A 27 -5.356 7.534 -3.590 1.00 0.00 N ATOM 416 CA LYS A 27 -5.110 7.391 -5.010 1.00 0.00 C ATOM 417 C LYS A 27 -5.548 6.051 -5.577 1.00 0.00 C ATOM 418 O LYS A 27 -6.228 6.002 -6.603 1.00 0.00 O ATOM 419 CB LYS A 27 -3.647 7.656 -5.333 1.00 0.00 C ATOM 420 CG LYS A 27 -3.310 7.458 -6.790 1.00 0.00 C ATOM 421 CD LYS A 27 -1.901 7.854 -7.062 1.00 0.00 C ATOM 422 CE LYS A 27 -1.479 7.465 -8.467 1.00 0.00 C ATOM 423 NZ LYS A 27 -1.410 5.997 -8.645 1.00 0.00 N ATOM 0 H LYS A 27 -4.510 7.554 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.731 8.142 -5.497 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.398 8.678 -5.046 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.024 6.995 -4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.459 6.414 -7.064 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.985 8.049 -7.408 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.792 8.931 -6.933 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.241 7.378 -6.337 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.184 7.883 -9.185 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.505 7.902 -8.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.235 5.777 -9.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.637 5.613 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.310 5.569 -8.349 1.00 0.00 H new ATOM 437 N GLU A 28 -5.232 4.976 -4.896 1.00 0.00 N ATOM 438 CA GLU A 28 -5.477 3.654 -5.452 1.00 0.00 C ATOM 439 C GLU A 28 -6.796 3.111 -4.936 1.00 0.00 C ATOM 440 O GLU A 28 -7.260 2.060 -5.378 1.00 0.00 O ATOM 441 CB GLU A 28 -4.344 2.717 -5.033 1.00 0.00 C ATOM 442 CG GLU A 28 -2.945 3.228 -5.358 1.00 0.00 C ATOM 443 CD GLU A 28 -2.655 3.297 -6.832 1.00 0.00 C ATOM 444 OE1 GLU A 28 -3.088 4.255 -7.508 1.00 0.00 O ATOM 445 OE2 GLU A 28 -1.945 2.409 -7.342 1.00 0.00 O ATOM 0 H GLU A 28 -4.810 4.982 -3.967 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.521 3.722 -6.539 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.413 2.543 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.487 1.753 -5.522 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.820 4.221 -4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.211 2.578 -4.882 1.00 0.00 H new ATOM 452 N ASP A 29 -7.388 3.869 -4.020 1.00 0.00 N ATOM 453 CA ASP A 29 -8.590 3.498 -3.278 1.00 0.00 C ATOM 454 C ASP A 29 -8.396 2.150 -2.606 1.00 0.00 C ATOM 455 O ASP A 29 -8.816 1.103 -3.104 1.00 0.00 O ATOM 456 CB ASP A 29 -9.877 3.545 -4.113 1.00 0.00 C ATOM 457 CG ASP A 29 -11.109 3.326 -3.257 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.500 4.250 -2.512 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.718 2.248 -3.310 1.00 0.00 O ATOM 0 H ASP A 29 -7.033 4.790 -3.764 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.731 4.258 -2.510 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.950 4.510 -4.615 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.834 2.783 -4.891 1.00 0.00 H new ATOM 464 N ALA A 30 -7.677 2.180 -1.527 1.00 0.00 N ATOM 465 CA ALA A 30 -7.337 0.993 -0.796 1.00 0.00 C ATOM 466 C ALA A 30 -7.766 1.146 0.625 1.00 0.00 C ATOM 467 O ALA A 30 -8.215 2.230 1.037 1.00 0.00 O ATOM 468 CB ALA A 30 -5.830 0.752 -0.850 1.00 0.00 C ATOM 0 H ALA A 30 -7.304 3.039 -1.122 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.847 0.141 -1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.586 -0.152 -0.291 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.518 0.633 -1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.310 1.602 -0.410 1.00 0.00 H new ATOM 474 N LYS A 31 -7.634 0.094 1.372 1.00 0.00 N ATOM 475 CA LYS A 31 -7.941 0.141 2.767 1.00 0.00 C ATOM 476 C LYS A 31 -6.755 0.674 3.530 1.00 0.00 C ATOM 477 O LYS A 31 -6.826 1.745 4.123 1.00 0.00 O ATOM 478 CB LYS A 31 -8.389 -1.224 3.288 1.00 0.00 C ATOM 479 CG LYS A 31 -9.721 -1.653 2.721 1.00 0.00 C ATOM 480 CD LYS A 31 -10.179 -2.986 3.268 1.00 0.00 C ATOM 481 CE LYS A 31 -11.618 -3.261 2.873 1.00 0.00 C ATOM 482 NZ LYS A 31 -12.551 -2.228 3.386 1.00 0.00 N ATOM 0 H LYS A 31 -7.313 -0.814 1.035 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.780 0.819 2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.635 -1.970 3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.455 -1.190 4.375 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.470 -0.894 2.947 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.647 -1.715 1.635 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.535 -3.780 2.891 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.088 -2.990 4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.692 -3.306 1.786 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.916 -4.238 3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.523 -2.597 3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.295 -1.984 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.490 -1.378 2.789 1.00 0.00 H new ATOM 496 N TYR A 32 -5.656 -0.026 3.463 1.00 0.00 N ATOM 497 CA TYR A 32 -4.476 0.392 4.168 1.00 0.00 C ATOM 498 C TYR A 32 -3.227 -0.083 3.477 1.00 0.00 C ATOM 499 O TYR A 32 -3.240 -1.093 2.767 1.00 0.00 O ATOM 500 CB TYR A 32 -4.507 -0.072 5.640 1.00 0.00 C ATOM 501 CG TYR A 32 -4.705 -1.563 5.855 1.00 0.00 C ATOM 502 CD1 TYR A 32 -5.978 -2.099 5.931 1.00 0.00 C ATOM 503 CD2 TYR A 32 -3.628 -2.423 5.997 1.00 0.00 C ATOM 504 CE1 TYR A 32 -6.180 -3.436 6.136 1.00 0.00 C ATOM 505 CE2 TYR A 32 -3.823 -3.770 6.203 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.105 -4.270 6.271 1.00 0.00 C ATOM 507 OH TYR A 32 -5.309 -5.609 6.484 1.00 0.00 O ATOM 0 H TYR A 32 -5.553 -0.888 2.928 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.463 1.482 4.164 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.572 0.224 6.115 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.308 0.460 6.153 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.832 -1.447 5.826 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.623 -2.032 5.945 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.184 -3.831 6.191 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.976 -4.431 6.311 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.244 -5.832 6.292 1.00 0.00 H new ATOM 517 N GLY A 33 -2.176 0.659 3.656 1.00 0.00 N ATOM 518 CA GLY A 33 -0.899 0.307 3.123 1.00 0.00 C ATOM 519 C GLY A 33 0.056 0.048 4.249 1.00 0.00 C ATOM 520 O GLY A 33 0.041 0.763 5.263 1.00 0.00 O ATOM 0 H GLY A 33 -2.183 1.533 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.987 -0.579 2.495 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.523 1.111 2.490 1.00 0.00 H new ATOM 524 N SER A 34 0.832 -0.974 4.127 1.00 0.00 N ATOM 525 CA SER A 34 1.784 -1.333 5.137 1.00 0.00 C ATOM 526 C SER A 34 3.126 -1.599 4.473 1.00 0.00 C ATOM 527 O SER A 34 3.172 -2.015 3.311 1.00 0.00 O ATOM 528 CB SER A 34 1.284 -2.570 5.890 1.00 0.00 C ATOM 529 OG SER A 34 -0.022 -2.339 6.426 1.00 0.00 O ATOM 0 H SER A 34 0.828 -1.594 3.317 1.00 0.00 H new ATOM 0 HA SER A 34 1.903 -0.523 5.856 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.261 -3.427 5.217 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.975 -2.816 6.696 1.00 0.00 H new ATOM 0 HG SER A 34 -0.326 -3.140 6.902 1.00 0.00 H new ATOM 535 N CYS A 35 4.195 -1.341 5.168 1.00 0.00 N ATOM 536 CA CYS A 35 5.491 -1.553 4.607 1.00 0.00 C ATOM 537 C CYS A 35 5.989 -2.907 5.054 1.00 0.00 C ATOM 538 O CYS A 35 5.876 -3.256 6.228 1.00 0.00 O ATOM 539 CB CYS A 35 6.452 -0.451 5.041 1.00 0.00 C ATOM 540 SG CYS A 35 8.018 -0.432 4.122 1.00 0.00 S ATOM 0 H CYS A 35 4.192 -0.984 6.123 1.00 0.00 H new ATOM 0 HA CYS A 35 5.433 -1.524 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.960 0.514 4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.667 -0.568 6.103 1.00 0.00 H new ATOM 545 N SER A 36 6.477 -3.677 4.134 1.00 0.00 N ATOM 546 CA SER A 36 6.950 -4.979 4.424 1.00 0.00 C ATOM 547 C SER A 36 8.360 -5.132 3.868 1.00 0.00 C ATOM 548 O SER A 36 8.551 -5.182 2.645 1.00 0.00 O ATOM 549 CB SER A 36 5.990 -6.016 3.818 1.00 0.00 C ATOM 550 OG SER A 36 6.339 -7.339 4.178 1.00 0.00 O ATOM 0 H SER A 36 6.556 -3.410 3.153 1.00 0.00 H new ATOM 0 HA SER A 36 6.987 -5.141 5.501 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.974 -5.806 4.151 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.995 -5.923 2.732 1.00 0.00 H new ATOM 0 HG SER A 36 5.704 -7.966 3.774 1.00 0.00 H new ATOM 556 N HIS A 37 9.348 -5.066 4.772 1.00 0.00 N ATOM 557 CA HIS A 37 10.783 -5.277 4.466 1.00 0.00 C ATOM 558 C HIS A 37 11.371 -4.171 3.536 1.00 0.00 C ATOM 559 O HIS A 37 12.560 -4.186 3.193 1.00 0.00 O ATOM 560 CB HIS A 37 11.003 -6.715 3.895 1.00 0.00 C ATOM 561 CG HIS A 37 12.438 -7.118 3.634 1.00 0.00 C ATOM 562 ND1 HIS A 37 12.990 -7.217 2.374 1.00 0.00 N ATOM 563 CD2 HIS A 37 13.425 -7.462 4.498 1.00 0.00 C ATOM 564 CE1 HIS A 37 14.256 -7.608 2.498 1.00 0.00 C ATOM 565 NE2 HIS A 37 14.578 -7.773 3.773 1.00 0.00 N ATOM 0 H HIS A 37 9.176 -4.861 5.756 1.00 0.00 H new ATOM 0 HA HIS A 37 11.340 -5.192 5.399 1.00 0.00 H new ATOM 0 HB2 HIS A 37 10.568 -7.431 4.592 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.448 -6.801 2.961 1.00 0.00 H new ATOM 0 HD2 HIS A 37 13.334 -7.491 5.574 1.00 0.00 H new ATOM 0 HE1 HIS A 37 14.931 -7.769 1.670 1.00 0.00 H new ATOM 0 HE2 HIS A 37 15.480 -8.066 4.147 1.00 0.00 H new ATOM 573 N GLY A 38 10.578 -3.176 3.218 1.00 0.00 N ATOM 574 CA GLY A 38 11.029 -2.138 2.327 1.00 0.00 C ATOM 575 C GLY A 38 10.167 -2.001 1.088 1.00 0.00 C ATOM 576 O GLY A 38 10.467 -1.173 0.206 1.00 0.00 O ATOM 0 H GLY A 38 9.624 -3.064 3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 38 11.040 -1.188 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 38 12.056 -2.346 2.027 1.00 0.00 H new ATOM 580 N ASP A 39 9.124 -2.799 0.995 1.00 0.00 N ATOM 581 CA ASP A 39 8.135 -2.641 -0.074 1.00 0.00 C ATOM 582 C ASP A 39 6.805 -2.349 0.530 1.00 0.00 C ATOM 583 O ASP A 39 6.490 -2.853 1.600 1.00 0.00 O ATOM 584 CB ASP A 39 7.989 -3.871 -0.974 1.00 0.00 C ATOM 585 CG ASP A 39 9.137 -4.085 -1.930 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.271 -3.311 -2.894 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.904 -5.064 -1.767 1.00 0.00 O ATOM 0 H ASP A 39 8.931 -3.565 1.641 1.00 0.00 H new ATOM 0 HA ASP A 39 8.493 -1.823 -0.700 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.886 -4.756 -0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.067 -3.779 -1.548 1.00 0.00 H new ATOM 592 N CYS A 40 6.026 -1.562 -0.130 1.00 0.00 N ATOM 593 CA CYS A 40 4.735 -1.219 0.376 1.00 0.00 C ATOM 594 C CYS A 40 3.682 -2.121 -0.222 1.00 0.00 C ATOM 595 O CYS A 40 3.622 -2.316 -1.443 1.00 0.00 O ATOM 596 CB CYS A 40 4.411 0.239 0.105 1.00 0.00 C ATOM 597 SG CYS A 40 2.788 0.767 0.731 1.00 0.00 S ATOM 0 H CYS A 40 6.260 -1.140 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 40 4.743 -1.362 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.183 0.862 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.449 0.415 -0.970 1.00 0.00 H new ATOM 602 N TYR A 41 2.901 -2.693 0.637 1.00 0.00 N ATOM 603 CA TYR A 41 1.825 -3.550 0.264 1.00 0.00 C ATOM 604 C TYR A 41 0.529 -2.867 0.600 1.00 0.00 C ATOM 605 O TYR A 41 0.308 -2.453 1.753 1.00 0.00 O ATOM 606 CB TYR A 41 1.936 -4.893 0.987 1.00 0.00 C ATOM 607 CG TYR A 41 2.994 -5.828 0.428 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.366 -5.540 0.501 1.00 0.00 C ATOM 609 CD2 TYR A 41 2.615 -7.020 -0.160 1.00 0.00 C ATOM 610 CE1 TYR A 41 5.295 -6.420 -0.003 1.00 0.00 C ATOM 611 CE2 TYR A 41 3.543 -7.894 -0.662 1.00 0.00 C ATOM 612 CZ TYR A 41 4.873 -7.593 -0.582 1.00 0.00 C ATOM 613 OH TYR A 41 5.792 -8.468 -1.088 1.00 0.00 O ATOM 0 H TYR A 41 2.998 -2.573 1.645 1.00 0.00 H new ATOM 0 HA TYR A 41 1.864 -3.748 -0.807 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.154 -4.707 2.039 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.969 -5.394 0.945 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.695 -4.618 0.957 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.566 -7.268 -0.225 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.349 -6.191 0.056 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.224 -8.819 -1.120 1.00 0.00 H new ATOM 0 HH TYR A 41 5.330 -9.248 -1.461 1.00 0.00 H new ATOM 623 N CYS A 42 -0.306 -2.724 -0.379 1.00 0.00 N ATOM 624 CA CYS A 42 -1.552 -2.047 -0.206 1.00 0.00 C ATOM 625 C CYS A 42 -2.681 -3.054 -0.189 1.00 0.00 C ATOM 626 O CYS A 42 -2.861 -3.837 -1.126 1.00 0.00 O ATOM 627 CB CYS A 42 -1.716 -0.975 -1.287 1.00 0.00 C ATOM 628 SG CYS A 42 -0.323 0.222 -1.284 1.00 0.00 S ATOM 0 H CYS A 42 -0.143 -3.074 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.574 -1.530 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.782 -1.453 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.653 -0.441 -1.129 1.00 0.00 H new ATOM 633 N TYR A 43 -3.402 -3.064 0.894 1.00 0.00 N ATOM 634 CA TYR A 43 -4.442 -4.026 1.129 1.00 0.00 C ATOM 635 C TYR A 43 -5.785 -3.520 0.652 1.00 0.00 C ATOM 636 O TYR A 43 -6.211 -2.400 0.986 1.00 0.00 O ATOM 637 CB TYR A 43 -4.485 -4.425 2.617 1.00 0.00 C ATOM 638 CG TYR A 43 -3.261 -5.214 3.088 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.003 -4.620 3.185 1.00 0.00 C ATOM 640 CD2 TYR A 43 -3.369 -6.556 3.426 1.00 0.00 C ATOM 641 CE1 TYR A 43 -0.898 -5.339 3.592 1.00 0.00 C ATOM 642 CE2 TYR A 43 -2.266 -7.281 3.841 1.00 0.00 C ATOM 643 CZ TYR A 43 -1.036 -6.668 3.919 1.00 0.00 C ATOM 644 OH TYR A 43 0.062 -7.396 4.306 1.00 0.00 O ATOM 0 H TYR A 43 -3.283 -2.393 1.653 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.213 -4.918 0.547 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.577 -3.523 3.222 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.380 -5.021 2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.891 -3.575 2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -4.331 -7.043 3.364 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.069 -4.862 3.653 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.370 -8.324 4.103 1.00 0.00 H new ATOM 0 HH TYR A 43 -0.209 -8.317 4.503 1.00 0.00 H new ATOM 654 N TYR A 44 -6.421 -4.333 -0.140 1.00 0.00 N ATOM 655 CA TYR A 44 -7.725 -4.061 -0.690 1.00 0.00 C ATOM 656 C TYR A 44 -8.638 -5.185 -0.251 1.00 0.00 C ATOM 657 O TYR A 44 -8.185 -6.126 0.410 1.00 0.00 O ATOM 658 CB TYR A 44 -7.676 -4.063 -2.230 1.00 0.00 C ATOM 659 CG TYR A 44 -6.701 -3.093 -2.862 1.00 0.00 C ATOM 660 CD1 TYR A 44 -5.401 -3.475 -3.143 1.00 0.00 C ATOM 661 CD2 TYR A 44 -7.086 -1.810 -3.195 1.00 0.00 C ATOM 662 CE1 TYR A 44 -4.517 -2.607 -3.736 1.00 0.00 C ATOM 663 CE2 TYR A 44 -6.204 -0.931 -3.788 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.916 -1.340 -4.055 1.00 0.00 C ATOM 665 OH TYR A 44 -4.026 -0.483 -4.655 1.00 0.00 O ATOM 0 H TYR A 44 -6.038 -5.232 -0.432 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.073 -3.086 -0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.426 -5.070 -2.565 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.675 -3.841 -2.606 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.076 -4.474 -2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.096 -1.489 -2.987 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.508 -2.926 -3.950 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.521 0.070 -4.041 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.390 -0.997 -5.195 1.00 0.00 H new ATOM 675 N HIS A 45 -9.886 -5.105 -0.593 1.00 0.00 N ATOM 676 CA HIS A 45 -10.801 -6.189 -0.319 1.00 0.00 C ATOM 677 C HIS A 45 -11.066 -6.961 -1.600 1.00 0.00 C ATOM 678 O HIS A 45 -11.157 -6.370 -2.681 1.00 0.00 O ATOM 679 CB HIS A 45 -12.144 -5.692 0.278 1.00 0.00 C ATOM 680 CG HIS A 45 -12.949 -4.792 -0.631 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.921 -5.245 -1.497 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.890 -3.456 -0.813 1.00 0.00 C ATOM 683 CE1 HIS A 45 -14.400 -4.200 -2.167 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.808 -3.086 -1.789 1.00 0.00 N ATOM 0 H HIS A 45 -10.303 -4.302 -1.064 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.334 -6.834 0.425 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.752 -6.558 0.539 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -11.937 -5.157 1.205 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.233 -2.781 -0.284 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.172 -4.258 -2.921 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.986 -2.145 -2.140 1.00 0.00 H new ATOM 692 N CYS A 46 -11.107 -8.235 -1.504 1.00 0.00 N ATOM 693 CA CYS A 46 -11.530 -9.048 -2.602 1.00 0.00 C ATOM 694 C CYS A 46 -13.019 -9.293 -2.480 1.00 0.00 C ATOM 695 O CYS A 46 -13.800 -8.603 -3.162 1.00 0.00 O ATOM 696 CB CYS A 46 -10.738 -10.352 -2.673 1.00 0.00 C ATOM 697 SG CYS A 46 -8.960 -10.104 -2.999 1.00 0.00 S ATOM 698 OXT CYS A 46 -13.431 -10.109 -1.651 1.00 0.00 O ATOM 0 H CYS A 46 -10.850 -8.755 -0.665 1.00 0.00 H new ATOM 0 HA CYS A 46 -11.332 -8.526 -3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.856 -10.891 -1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -11.159 -10.982 -3.457 1.00 0.00 H new