USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 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 6 LYS NZ :NH3+ -140:sc= -0.345 (180deg=-0.418!) USER MOD Set 1.2: A 44 TYR OH : rot 70:sc= 0.364 USER MOD Set 2.1: A 7 HIS : no HD1:sc= 0.112 K(o=0.66,f=-0.12) USER MOD Set 2.2: A 41 TYR OH : rot -135:sc= 0.546 USER MOD Set 3.1: A 3 HIS : no HD1:sc= -0.0423 K(o=0.12,f=-0.67) USER MOD Set 3.2: A 32 TYR OH : rot -164:sc= 0.158 USER MOD Single : A 2 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00505) USER MOD Single : A 8 SER OG : rot -118:sc= 1.73 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -42:sc= 1.23 USER MOD Single : A 12 ASN : amide:sc= -0.289 X(o=-0.29,f=-0.71) USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.031) USER MOD Single : A 17 HIS : no HD1:sc= -0.033 X(o=-0.033,f=-0.38) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc=-0.00863 (180deg=-0.101) USER MOD Single : A 21 ASN : amide:sc= -0.911 K(o=-0.91,f=-3.3!) USER MOD Single : A 22 HIS : no HD1:sc= -3.03! C(o=-3!,f=-3.1!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00594) 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 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HE2:sc= 0.0881 K(o=0.088,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -12.036 -9.549 4.542 1.00 0.00 N ATOM 12 CA LYS A 2 -11.468 -10.060 3.327 1.00 0.00 C ATOM 13 C LYS A 2 -10.476 -9.083 2.708 1.00 0.00 C ATOM 14 O LYS A 2 -10.849 -8.133 2.018 1.00 0.00 O ATOM 15 CB LYS A 2 -12.565 -10.481 2.330 1.00 0.00 C ATOM 16 CG LYS A 2 -13.636 -9.414 2.051 1.00 0.00 C ATOM 17 CD LYS A 2 -14.635 -9.880 1.001 1.00 0.00 C ATOM 18 CE LYS A 2 -15.385 -11.148 1.416 1.00 0.00 C ATOM 19 NZ LYS A 2 -16.277 -10.927 2.568 1.00 0.00 N ATOM 0 HA LYS A 2 -10.903 -10.956 3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.092 -10.754 1.387 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.057 -11.376 2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.163 -9.177 2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.156 -8.496 1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.355 -9.083 0.812 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.110 -10.064 0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.971 -11.512 0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.664 -11.927 1.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.786 -11.807 2.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.713 -10.638 3.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.962 -10.179 2.338 1.00 0.00 H new ATOM 33 N HIS A 3 -9.227 -9.299 2.986 1.00 0.00 N ATOM 34 CA HIS A 3 -8.199 -8.441 2.483 1.00 0.00 C ATOM 35 C HIS A 3 -7.480 -9.059 1.320 1.00 0.00 C ATOM 36 O HIS A 3 -7.097 -10.233 1.344 1.00 0.00 O ATOM 37 CB HIS A 3 -7.213 -8.013 3.577 1.00 0.00 C ATOM 38 CG HIS A 3 -7.815 -7.105 4.605 1.00 0.00 C ATOM 39 ND1 HIS A 3 -7.629 -7.231 5.963 1.00 0.00 N ATOM 40 CD2 HIS A 3 -8.589 -6.009 4.437 1.00 0.00 C ATOM 41 CE1 HIS A 3 -8.281 -6.232 6.567 1.00 0.00 C ATOM 42 NE2 HIS A 3 -8.882 -5.458 5.677 1.00 0.00 N ATOM 0 H HIS A 3 -8.893 -10.070 3.564 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.696 -7.539 2.126 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.825 -8.903 4.073 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.364 -7.511 3.113 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -8.926 -5.623 3.487 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -8.313 -6.078 7.635 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -9.444 -4.628 5.864 1.00 0.00 H new ATOM 50 N CYS A 4 -7.343 -8.287 0.303 1.00 0.00 N ATOM 51 CA CYS A 4 -6.654 -8.656 -0.883 1.00 0.00 C ATOM 52 C CYS A 4 -5.452 -7.736 -1.035 1.00 0.00 C ATOM 53 O CYS A 4 -5.589 -6.562 -1.411 1.00 0.00 O ATOM 54 CB CYS A 4 -7.605 -8.542 -2.084 1.00 0.00 C ATOM 55 SG CYS A 4 -9.079 -9.607 -1.959 1.00 0.00 S ATOM 0 H CYS A 4 -7.723 -7.341 0.272 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.309 -9.689 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.925 -7.505 -2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.060 -8.797 -2.993 1.00 0.00 H new ATOM 60 N GLY A 5 -4.302 -8.236 -0.651 1.00 0.00 N ATOM 61 CA GLY A 5 -3.100 -7.465 -0.712 1.00 0.00 C ATOM 62 C GLY A 5 -2.434 -7.564 -2.052 1.00 0.00 C ATOM 63 O GLY A 5 -2.088 -8.669 -2.510 1.00 0.00 O ATOM 0 H GLY A 5 -4.181 -9.183 -0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.328 -6.421 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.411 -7.806 0.061 1.00 0.00 H new ATOM 67 N LYS A 6 -2.266 -6.442 -2.689 1.00 0.00 N ATOM 68 CA LYS A 6 -1.600 -6.381 -3.954 1.00 0.00 C ATOM 69 C LYS A 6 -0.118 -6.469 -3.704 1.00 0.00 C ATOM 70 O LYS A 6 0.407 -5.796 -2.809 1.00 0.00 O ATOM 71 CB LYS A 6 -1.948 -5.087 -4.682 1.00 0.00 C ATOM 72 CG LYS A 6 -1.294 -4.947 -6.047 1.00 0.00 C ATOM 73 CD LYS A 6 -1.681 -3.652 -6.748 1.00 0.00 C ATOM 74 CE LYS A 6 -1.203 -2.416 -5.992 1.00 0.00 C ATOM 75 NZ LYS A 6 -1.550 -1.186 -6.710 1.00 0.00 N ATOM 0 H LYS A 6 -2.590 -5.539 -2.342 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.922 -7.208 -4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.030 -5.030 -4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.651 -4.242 -4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.211 -4.985 -5.933 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.579 -5.794 -6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.259 -3.646 -7.753 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.765 -3.611 -6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.651 -2.399 -4.999 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.123 -2.467 -5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.761 -0.512 -6.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.735 -1.408 -7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.401 -0.765 -6.286 1.00 0.00 H new ATOM 89 N HIS A 7 0.541 -7.289 -4.461 1.00 0.00 N ATOM 90 CA HIS A 7 1.938 -7.517 -4.271 1.00 0.00 C ATOM 91 C HIS A 7 2.718 -6.368 -4.891 1.00 0.00 C ATOM 92 O HIS A 7 2.506 -6.033 -6.062 1.00 0.00 O ATOM 93 CB HIS A 7 2.343 -8.863 -4.890 1.00 0.00 C ATOM 94 CG HIS A 7 3.660 -9.385 -4.408 1.00 0.00 C ATOM 95 ND1 HIS A 7 3.787 -10.487 -3.589 1.00 0.00 N ATOM 96 CD2 HIS A 7 4.915 -8.937 -4.627 1.00 0.00 C ATOM 97 CE1 HIS A 7 5.085 -10.668 -3.333 1.00 0.00 C ATOM 98 NE2 HIS A 7 5.814 -9.748 -3.944 1.00 0.00 N ATOM 0 H HIS A 7 0.126 -7.819 -5.227 1.00 0.00 H new ATOM 0 HA HIS A 7 2.166 -7.561 -3.206 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.570 -9.599 -4.670 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.382 -8.755 -5.974 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.178 -8.085 -5.236 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.485 -11.457 -2.713 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.829 -9.653 -3.919 1.00 0.00 H new ATOM 106 N SER A 8 3.574 -5.762 -4.088 1.00 0.00 N ATOM 107 CA SER A 8 4.399 -4.646 -4.493 1.00 0.00 C ATOM 108 C SER A 8 5.288 -4.998 -5.676 1.00 0.00 C ATOM 109 O SER A 8 5.890 -6.081 -5.734 1.00 0.00 O ATOM 110 CB SER A 8 5.261 -4.176 -3.309 1.00 0.00 C ATOM 111 OG SER A 8 6.204 -3.157 -3.683 1.00 0.00 O ATOM 0 H SER A 8 3.715 -6.040 -3.117 1.00 0.00 H new ATOM 0 HA SER A 8 3.736 -3.840 -4.807 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.612 -3.794 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.798 -5.029 -2.894 1.00 0.00 H new ATOM 0 HG SER A 8 7.115 -3.481 -3.526 1.00 0.00 H new ATOM 117 N LYS A 9 5.362 -4.081 -6.596 1.00 0.00 N ATOM 118 CA LYS A 9 6.206 -4.178 -7.763 1.00 0.00 C ATOM 119 C LYS A 9 7.464 -3.379 -7.514 1.00 0.00 C ATOM 120 O LYS A 9 8.341 -3.291 -8.391 1.00 0.00 O ATOM 121 CB LYS A 9 5.486 -3.565 -8.956 1.00 0.00 C ATOM 122 CG LYS A 9 4.241 -4.304 -9.411 1.00 0.00 C ATOM 123 CD LYS A 9 3.394 -3.432 -10.337 1.00 0.00 C ATOM 124 CE LYS A 9 4.179 -2.926 -11.534 1.00 0.00 C ATOM 125 NZ LYS A 9 3.372 -2.022 -12.366 1.00 0.00 N ATOM 0 H LYS A 9 4.822 -3.216 -6.559 1.00 0.00 H new ATOM 0 HA LYS A 9 6.442 -5.224 -7.961 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.210 -2.541 -8.706 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.183 -3.512 -9.792 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.526 -5.220 -9.929 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.651 -4.599 -8.543 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.535 -4.005 -10.685 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.005 -2.583 -9.776 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.072 -2.405 -11.190 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.514 -3.772 -12.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.939 -1.695 -13.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.532 -2.527 -12.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.073 -1.203 -11.799 1.00 0.00 H new ATOM 139 N SER A 10 7.523 -2.782 -6.310 1.00 0.00 N ATOM 140 CA SER A 10 8.579 -1.873 -5.890 1.00 0.00 C ATOM 141 C SER A 10 8.541 -0.606 -6.777 1.00 0.00 C ATOM 142 O SER A 10 7.563 -0.396 -7.528 1.00 0.00 O ATOM 143 CB SER A 10 9.959 -2.565 -5.957 1.00 0.00 C ATOM 144 OG SER A 10 9.958 -3.821 -5.255 1.00 0.00 O ATOM 0 H SER A 10 6.814 -2.929 -5.591 1.00 0.00 H new ATOM 0 HA SER A 10 8.415 -1.582 -4.852 1.00 0.00 H new ATOM 0 HB2 SER A 10 10.233 -2.730 -6.999 1.00 0.00 H new ATOM 0 HB3 SER A 10 10.717 -1.909 -5.528 1.00 0.00 H new ATOM 0 HG SER A 10 9.467 -3.724 -4.412 1.00 0.00 H new ATOM 150 N TRP A 11 9.559 0.254 -6.647 1.00 0.00 N ATOM 151 CA TRP A 11 9.726 1.452 -7.482 1.00 0.00 C ATOM 152 C TRP A 11 8.522 2.405 -7.364 1.00 0.00 C ATOM 153 O TRP A 11 8.187 3.153 -8.285 1.00 0.00 O ATOM 154 CB TRP A 11 9.974 1.033 -8.935 1.00 0.00 C ATOM 155 CG TRP A 11 11.109 0.056 -9.074 1.00 0.00 C ATOM 156 CD1 TRP A 11 11.011 -1.262 -9.410 1.00 0.00 C ATOM 157 CD2 TRP A 11 12.502 0.304 -8.841 1.00 0.00 C ATOM 158 NE1 TRP A 11 12.255 -1.841 -9.416 1.00 0.00 N ATOM 159 CE2 TRP A 11 13.187 -0.904 -9.070 1.00 0.00 C ATOM 160 CE3 TRP A 11 13.233 1.429 -8.472 1.00 0.00 C ATOM 161 CZ2 TRP A 11 14.566 -1.013 -8.938 1.00 0.00 C ATOM 162 CZ3 TRP A 11 14.603 1.320 -8.339 1.00 0.00 C ATOM 163 CH2 TRP A 11 15.255 0.107 -8.573 1.00 0.00 C ATOM 0 H TRP A 11 10.297 0.137 -5.953 1.00 0.00 H new ATOM 0 HA TRP A 11 10.593 2.007 -7.123 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.065 0.587 -9.340 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.188 1.919 -9.532 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.089 -1.775 -9.638 1.00 0.00 H new ATOM 0 HE1 TRP A 11 12.452 -2.816 -9.643 1.00 0.00 H new ATOM 0 HE3 TRP A 11 12.737 2.372 -8.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 15.074 -1.949 -9.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 15.180 2.186 -8.050 1.00 0.00 H new ATOM 0 HH2 TRP A 11 16.328 0.054 -8.463 1.00 0.00 H new ATOM 174 N ASN A 12 7.912 2.389 -6.208 1.00 0.00 N ATOM 175 CA ASN A 12 6.755 3.224 -5.887 1.00 0.00 C ATOM 176 C ASN A 12 7.225 4.322 -4.925 1.00 0.00 C ATOM 177 O ASN A 12 6.476 4.838 -4.095 1.00 0.00 O ATOM 178 CB ASN A 12 5.675 2.334 -5.222 1.00 0.00 C ATOM 179 CG ASN A 12 4.353 3.049 -4.930 1.00 0.00 C ATOM 180 OD1 ASN A 12 3.958 3.989 -5.632 1.00 0.00 O ATOM 181 ND2 ASN A 12 3.663 2.606 -3.900 1.00 0.00 N ATOM 0 H ASN A 12 8.202 1.786 -5.438 1.00 0.00 H new ATOM 0 HA ASN A 12 6.328 3.682 -6.779 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.476 1.481 -5.870 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.073 1.938 -4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.772 3.040 -3.658 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.019 1.829 -3.344 1.00 0.00 H new ATOM 188 N GLY A 13 8.476 4.696 -5.068 1.00 0.00 N ATOM 189 CA GLY A 13 9.067 5.651 -4.178 1.00 0.00 C ATOM 190 C GLY A 13 9.606 4.928 -2.982 1.00 0.00 C ATOM 191 O GLY A 13 9.702 3.677 -3.003 1.00 0.00 O ATOM 0 H GLY A 13 9.100 4.349 -5.796 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.866 6.193 -4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.326 6.389 -3.871 1.00 0.00 H new ATOM 195 N LYS A 14 9.963 5.636 -1.956 1.00 0.00 N ATOM 196 CA LYS A 14 10.422 4.983 -0.772 1.00 0.00 C ATOM 197 C LYS A 14 9.231 4.635 0.076 1.00 0.00 C ATOM 198 O LYS A 14 8.347 5.468 0.313 1.00 0.00 O ATOM 199 CB LYS A 14 11.428 5.824 0.016 1.00 0.00 C ATOM 200 CG LYS A 14 12.009 5.105 1.240 1.00 0.00 C ATOM 201 CD LYS A 14 12.661 3.772 0.867 1.00 0.00 C ATOM 202 CE LYS A 14 13.195 3.037 2.089 1.00 0.00 C ATOM 203 NZ LYS A 14 14.298 3.754 2.763 1.00 0.00 N ATOM 0 H LYS A 14 9.946 6.655 -1.914 1.00 0.00 H new ATOM 0 HA LYS A 14 10.955 4.078 -1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.244 6.112 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.942 6.744 0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.747 5.747 1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.216 4.930 1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.933 3.143 0.355 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.477 3.951 0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.381 2.886 2.798 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.543 2.049 1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.674 3.166 3.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.054 3.951 2.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.942 4.650 3.153 1.00 0.00 H new ATOM 217 N CYS A 15 9.193 3.426 0.502 1.00 0.00 N ATOM 218 CA CYS A 15 8.104 2.956 1.270 1.00 0.00 C ATOM 219 C CYS A 15 8.295 3.293 2.728 1.00 0.00 C ATOM 220 O CYS A 15 9.317 2.964 3.333 1.00 0.00 O ATOM 221 CB CYS A 15 7.926 1.463 1.090 1.00 0.00 C ATOM 222 SG CYS A 15 6.497 0.779 1.970 1.00 0.00 S ATOM 0 H CYS A 15 9.920 2.733 0.326 1.00 0.00 H new ATOM 0 HA CYS A 15 7.201 3.454 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.823 1.245 0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.828 0.956 1.433 1.00 0.00 H new ATOM 227 N PHE A 16 7.336 3.994 3.246 1.00 0.00 N ATOM 228 CA PHE A 16 7.236 4.314 4.632 1.00 0.00 C ATOM 229 C PHE A 16 5.882 3.794 5.078 1.00 0.00 C ATOM 230 O PHE A 16 4.948 3.804 4.283 1.00 0.00 O ATOM 231 CB PHE A 16 7.364 5.827 4.848 1.00 0.00 C ATOM 232 CG PHE A 16 8.741 6.380 4.570 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.765 6.202 5.484 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.009 7.091 3.409 1.00 0.00 C ATOM 235 CE1 PHE A 16 11.021 6.715 5.250 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.265 7.604 3.169 1.00 0.00 C ATOM 237 CZ PHE A 16 11.271 7.418 4.090 1.00 0.00 C ATOM 0 H PHE A 16 6.570 4.374 2.690 1.00 0.00 H new ATOM 0 HA PHE A 16 8.037 3.859 5.215 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.645 6.336 4.207 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.093 6.059 5.878 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.576 5.652 6.394 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.223 7.244 2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.809 6.567 5.973 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.460 8.152 2.259 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.255 7.822 3.904 1.00 0.00 H new ATOM 247 N HIS A 17 5.772 3.355 6.309 1.00 0.00 N ATOM 248 CA HIS A 17 4.571 2.648 6.794 1.00 0.00 C ATOM 249 C HIS A 17 3.260 3.439 6.676 1.00 0.00 C ATOM 250 O HIS A 17 2.470 3.225 5.728 1.00 0.00 O ATOM 251 CB HIS A 17 4.772 2.092 8.215 1.00 0.00 C ATOM 252 CG HIS A 17 5.819 1.013 8.294 1.00 0.00 C ATOM 253 ND1 HIS A 17 5.532 -0.335 8.338 1.00 0.00 N ATOM 254 CD2 HIS A 17 7.175 1.103 8.315 1.00 0.00 C ATOM 255 CE1 HIS A 17 6.686 -1.008 8.378 1.00 0.00 C ATOM 256 NE2 HIS A 17 7.716 -0.181 8.366 1.00 0.00 N ATOM 0 H HIS A 17 6.500 3.468 7.014 1.00 0.00 H new ATOM 0 HA HIS A 17 4.451 1.809 6.108 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.052 2.909 8.880 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.824 1.695 8.579 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.742 2.022 8.295 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.766 -2.084 8.415 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.705 -0.431 8.389 1.00 0.00 H new ATOM 264 N LYS A 18 3.031 4.380 7.571 1.00 0.00 N ATOM 265 CA LYS A 18 1.763 5.084 7.567 1.00 0.00 C ATOM 266 C LYS A 18 1.713 6.091 6.434 1.00 0.00 C ATOM 267 O LYS A 18 0.632 6.517 6.020 1.00 0.00 O ATOM 268 CB LYS A 18 1.440 5.754 8.914 1.00 0.00 C ATOM 269 CG LYS A 18 2.262 6.983 9.229 1.00 0.00 C ATOM 270 CD LYS A 18 1.857 7.615 10.552 1.00 0.00 C ATOM 271 CE LYS A 18 2.192 6.731 11.746 1.00 0.00 C ATOM 272 NZ LYS A 18 1.841 7.377 13.029 1.00 0.00 N ATOM 0 H LYS A 18 3.689 4.670 8.295 1.00 0.00 H new ATOM 0 HA LYS A 18 0.990 4.332 7.406 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.385 6.029 8.922 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.586 5.024 9.710 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.318 6.714 9.264 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.145 7.713 8.428 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.361 8.575 10.662 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.786 7.817 10.542 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.657 5.785 11.658 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.257 6.498 11.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.085 6.742 13.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.370 8.267 13.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.821 7.577 13.049 1.00 0.00 H new ATOM 286 N LYS A 19 2.877 6.457 5.921 1.00 0.00 N ATOM 287 CA LYS A 19 2.952 7.378 4.814 1.00 0.00 C ATOM 288 C LYS A 19 2.524 6.718 3.515 1.00 0.00 C ATOM 289 O LYS A 19 1.773 7.307 2.734 1.00 0.00 O ATOM 290 CB LYS A 19 4.327 8.025 4.685 1.00 0.00 C ATOM 291 CG LYS A 19 4.683 8.956 5.832 1.00 0.00 C ATOM 292 CD LYS A 19 6.032 9.615 5.609 1.00 0.00 C ATOM 293 CE LYS A 19 6.402 10.554 6.752 1.00 0.00 C ATOM 294 NZ LYS A 19 6.577 9.840 8.037 1.00 0.00 N ATOM 0 H LYS A 19 3.781 6.126 6.259 1.00 0.00 H new ATOM 0 HA LYS A 19 2.248 8.183 5.028 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.081 7.241 4.620 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.367 8.585 3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.914 9.722 5.934 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.700 8.395 6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.799 8.847 5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.013 10.173 4.673 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.324 11.079 6.503 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.625 11.310 6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.989 10.486 8.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.653 9.504 8.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.212 9.028 7.899 1.00 0.00 H new ATOM 308 N CYS A 20 2.956 5.488 3.272 1.00 0.00 N ATOM 309 CA CYS A 20 2.509 4.827 2.066 1.00 0.00 C ATOM 310 C CYS A 20 1.079 4.383 2.271 1.00 0.00 C ATOM 311 O CYS A 20 0.322 4.241 1.316 1.00 0.00 O ATOM 312 CB CYS A 20 3.399 3.652 1.631 1.00 0.00 C ATOM 313 SG CYS A 20 3.014 3.048 -0.056 1.00 0.00 S ATOM 0 H CYS A 20 3.587 4.952 3.867 1.00 0.00 H new ATOM 0 HA CYS A 20 2.578 5.544 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.444 3.961 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.281 2.832 2.340 1.00 0.00 H new ATOM 318 N ASN A 21 0.704 4.191 3.543 1.00 0.00 N ATOM 319 CA ASN A 21 -0.676 3.904 3.899 1.00 0.00 C ATOM 320 C ASN A 21 -1.616 4.974 3.338 1.00 0.00 C ATOM 321 O ASN A 21 -2.479 4.665 2.502 1.00 0.00 O ATOM 322 CB ASN A 21 -0.839 3.804 5.418 1.00 0.00 C ATOM 323 CG ASN A 21 -2.268 3.550 5.843 1.00 0.00 C ATOM 324 OD1 ASN A 21 -2.697 2.414 5.908 1.00 0.00 O ATOM 325 ND2 ASN A 21 -2.997 4.591 6.173 1.00 0.00 N ATOM 0 H ASN A 21 1.343 4.231 4.337 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.941 2.943 3.459 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.206 3.000 5.794 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.488 4.728 5.877 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.956 4.461 6.496 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.605 5.530 6.106 1.00 0.00 H new ATOM 332 N HIS A 22 -1.419 6.244 3.750 1.00 0.00 N ATOM 333 CA HIS A 22 -2.299 7.314 3.277 1.00 0.00 C ATOM 334 C HIS A 22 -2.106 7.551 1.796 1.00 0.00 C ATOM 335 O HIS A 22 -3.067 7.834 1.078 1.00 0.00 O ATOM 336 CB HIS A 22 -2.167 8.645 4.066 1.00 0.00 C ATOM 337 CG HIS A 22 -0.838 9.338 3.986 1.00 0.00 C ATOM 338 ND1 HIS A 22 -0.456 10.177 2.952 1.00 0.00 N ATOM 339 CD2 HIS A 22 0.184 9.319 4.846 1.00 0.00 C ATOM 340 CE1 HIS A 22 0.767 10.628 3.218 1.00 0.00 C ATOM 341 NE2 HIS A 22 1.208 10.140 4.367 1.00 0.00 N ATOM 0 H HIS A 22 -0.681 6.540 4.389 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.314 6.961 3.462 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.933 9.332 3.707 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.385 8.444 5.115 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.214 8.757 5.768 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.324 11.301 2.583 1.00 0.00 H new ATOM 0 HE2 HIS A 22 2.108 10.325 4.810 1.00 0.00 H new ATOM 349 N TRP A 23 -0.854 7.414 1.339 1.00 0.00 N ATOM 350 CA TRP A 23 -0.531 7.579 -0.058 1.00 0.00 C ATOM 351 C TRP A 23 -1.343 6.626 -0.907 1.00 0.00 C ATOM 352 O TRP A 23 -2.126 7.060 -1.712 1.00 0.00 O ATOM 353 CB TRP A 23 0.964 7.375 -0.317 1.00 0.00 C ATOM 354 CG TRP A 23 1.358 7.554 -1.754 1.00 0.00 C ATOM 355 CD1 TRP A 23 1.506 6.571 -2.693 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.649 8.788 -2.417 1.00 0.00 C ATOM 357 NE1 TRP A 23 1.865 7.121 -3.895 1.00 0.00 N ATOM 358 CE2 TRP A 23 1.964 8.478 -3.753 1.00 0.00 C ATOM 359 CE3 TRP A 23 1.674 10.124 -2.009 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.298 9.456 -4.681 1.00 0.00 C ATOM 361 CZ3 TRP A 23 2.007 11.093 -2.934 1.00 0.00 C ATOM 362 CH2 TRP A 23 2.315 10.754 -4.255 1.00 0.00 C ATOM 0 H TRP A 23 -0.055 7.188 1.931 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.783 8.603 -0.335 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.529 8.078 0.295 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.246 6.373 0.006 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.361 5.516 -2.513 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.032 6.602 -4.757 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.437 10.393 -0.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.536 9.200 -5.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.030 12.130 -2.632 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.572 11.536 -4.954 1.00 0.00 H new ATOM 373 N CYS A 24 -1.213 5.331 -0.663 1.00 0.00 N ATOM 374 CA CYS A 24 -1.886 4.332 -1.480 1.00 0.00 C ATOM 375 C CYS A 24 -3.390 4.442 -1.335 1.00 0.00 C ATOM 376 O CYS A 24 -4.133 4.276 -2.313 1.00 0.00 O ATOM 377 CB CYS A 24 -1.449 2.912 -1.128 1.00 0.00 C ATOM 378 SG CYS A 24 -2.039 1.673 -2.328 1.00 0.00 S ATOM 0 H CYS A 24 -0.648 4.947 0.094 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.602 4.531 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.361 2.873 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.823 2.657 -0.136 1.00 0.00 H new ATOM 383 N MET A 25 -3.839 4.770 -0.118 1.00 0.00 N ATOM 384 CA MET A 25 -5.262 4.923 0.189 1.00 0.00 C ATOM 385 C MET A 25 -5.907 5.964 -0.735 1.00 0.00 C ATOM 386 O MET A 25 -7.065 5.826 -1.142 1.00 0.00 O ATOM 387 CB MET A 25 -5.434 5.321 1.662 1.00 0.00 C ATOM 388 CG MET A 25 -6.870 5.395 2.142 1.00 0.00 C ATOM 389 SD MET A 25 -6.986 5.797 3.893 1.00 0.00 S ATOM 390 CE MET A 25 -8.759 5.732 4.125 1.00 0.00 C ATOM 0 H MET A 25 -3.225 4.936 0.680 1.00 0.00 H new ATOM 0 HA MET A 25 -5.765 3.971 0.021 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.896 4.604 2.282 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.964 6.292 1.818 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.406 6.147 1.563 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.362 4.440 1.957 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.999 5.959 5.164 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.238 6.463 3.474 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.122 4.734 3.879 1.00 0.00 H new ATOM 400 N GLU A 26 -5.136 6.962 -1.093 1.00 0.00 N ATOM 401 CA GLU A 26 -5.586 8.027 -1.956 1.00 0.00 C ATOM 402 C GLU A 26 -5.156 7.782 -3.422 1.00 0.00 C ATOM 403 O GLU A 26 -5.938 7.955 -4.346 1.00 0.00 O ATOM 404 CB GLU A 26 -4.982 9.333 -1.445 1.00 0.00 C ATOM 405 CG GLU A 26 -5.364 10.574 -2.221 1.00 0.00 C ATOM 406 CD GLU A 26 -4.668 11.787 -1.682 1.00 0.00 C ATOM 407 OE1 GLU A 26 -5.259 12.507 -0.834 1.00 0.00 O ATOM 408 OE2 GLU A 26 -3.498 12.029 -2.057 1.00 0.00 O ATOM 0 H GLU A 26 -4.167 7.059 -0.790 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.675 8.073 -1.940 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.281 9.469 -0.406 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.896 9.239 -1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.108 10.442 -3.272 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.443 10.719 -2.172 1.00 0.00 H new ATOM 415 N LYS A 27 -3.925 7.356 -3.602 1.00 0.00 N ATOM 416 CA LYS A 27 -3.295 7.229 -4.915 1.00 0.00 C ATOM 417 C LYS A 27 -3.866 6.092 -5.750 1.00 0.00 C ATOM 418 O LYS A 27 -4.074 6.249 -6.943 1.00 0.00 O ATOM 419 CB LYS A 27 -1.780 7.043 -4.763 1.00 0.00 C ATOM 420 CG LYS A 27 -0.988 7.203 -6.047 1.00 0.00 C ATOM 421 CD LYS A 27 -1.098 8.623 -6.556 1.00 0.00 C ATOM 422 CE LYS A 27 -0.259 8.853 -7.787 1.00 0.00 C ATOM 423 NZ LYS A 27 -0.351 10.254 -8.245 1.00 0.00 N ATOM 0 H LYS A 27 -3.316 7.081 -2.831 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.510 8.156 -5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.411 7.763 -4.033 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.589 6.050 -4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.058 6.952 -5.871 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.360 6.509 -6.801 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.141 8.846 -6.782 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.787 9.313 -5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.781 8.606 -7.572 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.588 8.185 -8.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.237 10.381 -9.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.340 10.481 -8.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.014 10.888 -7.492 1.00 0.00 H new ATOM 437 N GLU A 28 -4.088 4.951 -5.148 1.00 0.00 N ATOM 438 CA GLU A 28 -4.591 3.811 -5.904 1.00 0.00 C ATOM 439 C GLU A 28 -5.882 3.323 -5.315 1.00 0.00 C ATOM 440 O GLU A 28 -6.347 2.217 -5.631 1.00 0.00 O ATOM 441 CB GLU A 28 -3.572 2.676 -5.926 1.00 0.00 C ATOM 442 CG GLU A 28 -2.229 3.050 -6.519 1.00 0.00 C ATOM 443 CD GLU A 28 -1.368 1.848 -6.727 1.00 0.00 C ATOM 444 OE1 GLU A 28 -1.339 1.320 -7.846 1.00 0.00 O ATOM 445 OE2 GLU A 28 -0.745 1.363 -5.773 1.00 0.00 O ATOM 0 H GLU A 28 -3.935 4.778 -4.154 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.766 4.139 -6.929 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.419 2.322 -4.907 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.987 1.843 -6.494 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.380 3.560 -7.471 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.721 3.752 -5.858 1.00 0.00 H new ATOM 452 N ASP A 29 -6.463 4.181 -4.485 1.00 0.00 N ATOM 453 CA ASP A 29 -7.689 3.907 -3.736 1.00 0.00 C ATOM 454 C ASP A 29 -7.573 2.586 -2.992 1.00 0.00 C ATOM 455 O ASP A 29 -8.076 1.567 -3.425 1.00 0.00 O ATOM 456 CB ASP A 29 -8.951 3.948 -4.630 1.00 0.00 C ATOM 457 CG ASP A 29 -10.249 3.864 -3.842 1.00 0.00 C ATOM 458 OD1 ASP A 29 -10.687 4.900 -3.301 1.00 0.00 O ATOM 459 OD2 ASP A 29 -10.868 2.775 -3.766 1.00 0.00 O ATOM 0 H ASP A 29 -6.086 5.112 -4.308 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.809 4.705 -3.004 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.946 4.870 -5.212 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.911 3.123 -5.341 1.00 0.00 H new ATOM 464 N ALA A 30 -6.813 2.595 -1.941 1.00 0.00 N ATOM 465 CA ALA A 30 -6.604 1.409 -1.140 1.00 0.00 C ATOM 466 C ALA A 30 -7.271 1.576 0.193 1.00 0.00 C ATOM 467 O ALA A 30 -7.632 2.693 0.568 1.00 0.00 O ATOM 468 CB ALA A 30 -5.113 1.150 -0.946 1.00 0.00 C ATOM 0 H ALA A 30 -6.316 3.420 -1.607 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.039 0.555 -1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.975 0.254 -0.341 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.639 1.009 -1.917 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.658 2.002 -0.441 1.00 0.00 H new ATOM 474 N LYS A 31 -7.444 0.483 0.900 1.00 0.00 N ATOM 475 CA LYS A 31 -7.995 0.533 2.233 1.00 0.00 C ATOM 476 C LYS A 31 -6.900 0.986 3.160 1.00 0.00 C ATOM 477 O LYS A 31 -7.064 1.907 3.960 1.00 0.00 O ATOM 478 CB LYS A 31 -8.490 -0.847 2.659 1.00 0.00 C ATOM 479 CG LYS A 31 -9.644 -1.384 1.828 1.00 0.00 C ATOM 480 CD LYS A 31 -10.021 -2.810 2.225 1.00 0.00 C ATOM 481 CE LYS A 31 -10.341 -2.953 3.708 1.00 0.00 C ATOM 482 NZ LYS A 31 -11.426 -2.056 4.159 1.00 0.00 N ATOM 0 H LYS A 31 -7.210 -0.454 0.572 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.841 1.220 2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.660 -1.551 2.603 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.800 -0.802 3.703 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.510 -0.733 1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.372 -1.362 0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.885 -3.127 1.641 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.200 -3.481 1.970 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.623 -3.986 3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.442 -2.746 4.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.631 -2.236 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.131 -1.066 4.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.281 -2.234 3.594 1.00 0.00 H new ATOM 496 N TYR A 32 -5.768 0.344 3.014 1.00 0.00 N ATOM 497 CA TYR A 32 -4.602 0.659 3.759 1.00 0.00 C ATOM 498 C TYR A 32 -3.395 0.104 3.036 1.00 0.00 C ATOM 499 O TYR A 32 -3.531 -0.800 2.193 1.00 0.00 O ATOM 500 CB TYR A 32 -4.691 0.128 5.215 1.00 0.00 C ATOM 501 CG TYR A 32 -4.778 -1.375 5.398 1.00 0.00 C ATOM 502 CD1 TYR A 32 -3.632 -2.120 5.618 1.00 0.00 C ATOM 503 CD2 TYR A 32 -6.005 -2.040 5.393 1.00 0.00 C ATOM 504 CE1 TYR A 32 -3.692 -3.470 5.828 1.00 0.00 C ATOM 505 CE2 TYR A 32 -6.070 -3.401 5.596 1.00 0.00 C ATOM 506 CZ TYR A 32 -4.907 -4.112 5.816 1.00 0.00 C ATOM 507 OH TYR A 32 -4.953 -5.462 6.044 1.00 0.00 O ATOM 0 H TYR A 32 -5.642 -0.426 2.357 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.508 1.742 3.835 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.817 0.485 5.759 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.565 0.577 5.686 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.672 -1.625 5.624 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.914 -1.481 5.228 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.786 -4.031 6.003 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.023 -3.908 5.583 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.822 -5.813 5.758 1.00 0.00 H new ATOM 517 N GLY A 33 -2.254 0.654 3.319 1.00 0.00 N ATOM 518 CA GLY A 33 -1.037 0.191 2.731 1.00 0.00 C ATOM 519 C GLY A 33 -0.076 -0.187 3.808 1.00 0.00 C ATOM 520 O GLY A 33 0.163 0.600 4.730 1.00 0.00 O ATOM 0 H GLY A 33 -2.141 1.436 3.964 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.235 -0.667 2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.606 0.969 2.101 1.00 0.00 H new ATOM 524 N SER A 34 0.442 -1.367 3.740 1.00 0.00 N ATOM 525 CA SER A 34 1.346 -1.831 4.734 1.00 0.00 C ATOM 526 C SER A 34 2.720 -1.941 4.116 1.00 0.00 C ATOM 527 O SER A 34 2.859 -2.360 2.968 1.00 0.00 O ATOM 528 CB SER A 34 0.877 -3.176 5.297 1.00 0.00 C ATOM 529 OG SER A 34 1.660 -3.591 6.409 1.00 0.00 O ATOM 0 H SER A 34 0.250 -2.036 2.994 1.00 0.00 H new ATOM 0 HA SER A 34 1.383 -1.129 5.567 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.168 -3.098 5.598 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.928 -3.934 4.515 1.00 0.00 H new ATOM 0 HG SER A 34 1.328 -4.452 6.740 1.00 0.00 H new ATOM 535 N CYS A 35 3.716 -1.555 4.841 1.00 0.00 N ATOM 536 CA CYS A 35 5.040 -1.583 4.321 1.00 0.00 C ATOM 537 C CYS A 35 5.765 -2.770 4.908 1.00 0.00 C ATOM 538 O CYS A 35 5.748 -2.978 6.122 1.00 0.00 O ATOM 539 CB CYS A 35 5.774 -0.289 4.658 1.00 0.00 C ATOM 540 SG CYS A 35 7.265 -0.007 3.668 1.00 0.00 S ATOM 0 H CYS A 35 3.637 -1.215 5.799 1.00 0.00 H new ATOM 0 HA CYS A 35 5.006 -1.674 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.093 0.550 4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.048 -0.303 5.713 1.00 0.00 H new ATOM 545 N SER A 36 6.344 -3.567 4.071 1.00 0.00 N ATOM 546 CA SER A 36 7.070 -4.697 4.520 1.00 0.00 C ATOM 547 C SER A 36 8.420 -4.732 3.837 1.00 0.00 C ATOM 548 O SER A 36 8.503 -4.891 2.610 1.00 0.00 O ATOM 549 CB SER A 36 6.284 -5.990 4.269 1.00 0.00 C ATOM 550 OG SER A 36 6.942 -7.101 4.856 1.00 0.00 O ATOM 0 H SER A 36 6.324 -3.449 3.058 1.00 0.00 H new ATOM 0 HA SER A 36 7.224 -4.618 5.596 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.280 -5.896 4.682 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.174 -6.152 3.197 1.00 0.00 H new ATOM 0 HG SER A 36 6.424 -7.915 4.686 1.00 0.00 H new ATOM 556 N HIS A 37 9.463 -4.491 4.628 1.00 0.00 N ATOM 557 CA HIS A 37 10.868 -4.539 4.193 1.00 0.00 C ATOM 558 C HIS A 37 11.150 -3.579 3.033 1.00 0.00 C ATOM 559 O HIS A 37 12.036 -3.823 2.195 1.00 0.00 O ATOM 560 CB HIS A 37 11.296 -5.984 3.844 1.00 0.00 C ATOM 561 CG HIS A 37 11.283 -6.936 5.015 1.00 0.00 C ATOM 562 ND1 HIS A 37 10.512 -8.079 5.076 1.00 0.00 N ATOM 563 CD2 HIS A 37 11.999 -6.914 6.169 1.00 0.00 C ATOM 564 CE1 HIS A 37 10.772 -8.703 6.225 1.00 0.00 C ATOM 565 NE2 HIS A 37 11.671 -8.037 6.933 1.00 0.00 N ATOM 0 H HIS A 37 9.358 -4.251 5.614 1.00 0.00 H new ATOM 0 HA HIS A 37 11.473 -4.202 5.035 1.00 0.00 H new ATOM 0 HB2 HIS A 37 10.633 -6.370 3.070 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.300 -5.961 3.421 1.00 0.00 H new ATOM 0 HD2 HIS A 37 12.709 -6.150 6.451 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.311 -9.628 6.537 1.00 0.00 H new ATOM 0 HE2 HIS A 37 12.046 -8.291 7.847 1.00 0.00 H new ATOM 573 N GLY A 38 10.423 -2.477 3.007 1.00 0.00 N ATOM 574 CA GLY A 38 10.629 -1.489 1.984 1.00 0.00 C ATOM 575 C GLY A 38 9.647 -1.598 0.838 1.00 0.00 C ATOM 576 O GLY A 38 9.724 -0.827 -0.116 1.00 0.00 O ATOM 0 H GLY A 38 9.691 -2.252 3.681 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.551 -0.496 2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.643 -1.585 1.595 1.00 0.00 H new ATOM 580 N ASP A 39 8.736 -2.542 0.903 1.00 0.00 N ATOM 581 CA ASP A 39 7.728 -2.684 -0.135 1.00 0.00 C ATOM 582 C ASP A 39 6.375 -2.359 0.393 1.00 0.00 C ATOM 583 O ASP A 39 5.998 -2.814 1.476 1.00 0.00 O ATOM 584 CB ASP A 39 7.709 -4.071 -0.753 1.00 0.00 C ATOM 585 CG ASP A 39 8.818 -4.306 -1.736 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.870 -4.880 -1.357 1.00 0.00 O ATOM 587 OD2 ASP A 39 8.662 -3.936 -2.918 1.00 0.00 O ATOM 0 H ASP A 39 8.668 -3.223 1.659 1.00 0.00 H new ATOM 0 HA ASP A 39 7.998 -1.976 -0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.775 -4.814 0.041 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.753 -4.224 -1.253 1.00 0.00 H new ATOM 592 N CYS A 40 5.649 -1.596 -0.356 1.00 0.00 N ATOM 593 CA CYS A 40 4.345 -1.158 0.026 1.00 0.00 C ATOM 594 C CYS A 40 3.307 -2.093 -0.555 1.00 0.00 C ATOM 595 O CYS A 40 3.125 -2.174 -1.769 1.00 0.00 O ATOM 596 CB CYS A 40 4.112 0.272 -0.465 1.00 0.00 C ATOM 597 SG CYS A 40 2.605 1.076 0.175 1.00 0.00 S ATOM 0 H CYS A 40 5.950 -1.253 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 40 4.261 -1.169 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.974 0.879 -0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.065 0.262 -1.554 1.00 0.00 H new ATOM 602 N TYR A 41 2.681 -2.826 0.300 1.00 0.00 N ATOM 603 CA TYR A 41 1.650 -3.728 -0.078 1.00 0.00 C ATOM 604 C TYR A 41 0.322 -3.089 0.223 1.00 0.00 C ATOM 605 O TYR A 41 -0.017 -2.836 1.386 1.00 0.00 O ATOM 606 CB TYR A 41 1.804 -5.070 0.647 1.00 0.00 C ATOM 607 CG TYR A 41 2.951 -5.929 0.135 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.284 -5.663 0.464 1.00 0.00 C ATOM 609 CD2 TYR A 41 2.692 -7.023 -0.677 1.00 0.00 C ATOM 610 CE1 TYR A 41 5.299 -6.464 -0.006 1.00 0.00 C ATOM 611 CE2 TYR A 41 3.708 -7.821 -1.148 1.00 0.00 C ATOM 612 CZ TYR A 41 5.007 -7.537 -0.811 1.00 0.00 C ATOM 613 OH TYR A 41 6.023 -8.337 -1.264 1.00 0.00 O ATOM 0 H TYR A 41 2.876 -2.814 1.301 1.00 0.00 H new ATOM 0 HA TYR A 41 1.715 -3.937 -1.146 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.953 -4.881 1.710 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.874 -5.631 0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.519 -4.819 1.095 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.671 -7.253 -0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.324 -6.249 0.258 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.484 -8.667 -1.780 1.00 0.00 H new ATOM 0 HH TYR A 41 5.893 -8.522 -2.217 1.00 0.00 H new ATOM 623 N CYS A 42 -0.390 -2.772 -0.807 1.00 0.00 N ATOM 624 CA CYS A 42 -1.674 -2.143 -0.675 1.00 0.00 C ATOM 625 C CYS A 42 -2.757 -3.176 -0.521 1.00 0.00 C ATOM 626 O CYS A 42 -2.825 -4.136 -1.293 1.00 0.00 O ATOM 627 CB CYS A 42 -1.952 -1.275 -1.877 1.00 0.00 C ATOM 628 SG CYS A 42 -0.795 0.104 -2.083 1.00 0.00 S ATOM 0 H CYS A 42 -0.102 -2.940 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.663 -1.519 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.923 -1.895 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.963 -0.877 -1.797 1.00 0.00 H new ATOM 633 N TYR A 43 -3.588 -2.995 0.464 1.00 0.00 N ATOM 634 CA TYR A 43 -4.646 -3.916 0.732 1.00 0.00 C ATOM 635 C TYR A 43 -5.969 -3.350 0.312 1.00 0.00 C ATOM 636 O TYR A 43 -6.326 -2.209 0.661 1.00 0.00 O ATOM 637 CB TYR A 43 -4.660 -4.338 2.202 1.00 0.00 C ATOM 638 CG TYR A 43 -3.469 -5.189 2.593 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.228 -4.623 2.811 1.00 0.00 C ATOM 640 CD2 TYR A 43 -3.590 -6.562 2.735 1.00 0.00 C ATOM 641 CE1 TYR A 43 -1.147 -5.390 3.155 1.00 0.00 C ATOM 642 CE2 TYR A 43 -2.508 -7.338 3.083 1.00 0.00 C ATOM 643 CZ TYR A 43 -1.287 -6.741 3.290 1.00 0.00 C ATOM 644 OH TYR A 43 -0.203 -7.497 3.636 1.00 0.00 O ATOM 0 H TYR A 43 -3.548 -2.202 1.104 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.465 -4.813 0.139 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.682 -3.446 2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.576 -4.893 2.405 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.108 -3.555 2.708 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -4.549 -7.031 2.570 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -0.185 -4.927 3.319 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.617 -8.407 3.193 1.00 0.00 H new ATOM 0 HH TYR A 43 -0.466 -8.439 3.693 1.00 0.00 H new ATOM 654 N TYR A 44 -6.658 -4.121 -0.461 1.00 0.00 N ATOM 655 CA TYR A 44 -7.958 -3.786 -0.966 1.00 0.00 C ATOM 656 C TYR A 44 -8.883 -4.907 -0.532 1.00 0.00 C ATOM 657 O TYR A 44 -8.418 -5.872 0.063 1.00 0.00 O ATOM 658 CB TYR A 44 -7.913 -3.745 -2.508 1.00 0.00 C ATOM 659 CG TYR A 44 -6.793 -2.896 -3.091 1.00 0.00 C ATOM 660 CD1 TYR A 44 -6.946 -1.538 -3.286 1.00 0.00 C ATOM 661 CD2 TYR A 44 -5.580 -3.471 -3.449 1.00 0.00 C ATOM 662 CE1 TYR A 44 -5.926 -0.774 -3.820 1.00 0.00 C ATOM 663 CE2 TYR A 44 -4.562 -2.713 -3.979 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.737 -1.367 -4.163 1.00 0.00 C ATOM 665 OH TYR A 44 -3.714 -0.611 -4.693 1.00 0.00 O ATOM 0 H TYR A 44 -6.325 -5.034 -0.772 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.292 -2.817 -0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.810 -4.764 -2.882 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.867 -3.366 -2.875 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.879 -1.065 -3.017 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.434 -4.532 -3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.064 0.287 -3.967 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.626 -3.179 -4.250 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.345 -0.027 -3.998 1.00 0.00 H new ATOM 675 N HIS A 45 -10.150 -4.783 -0.761 1.00 0.00 N ATOM 676 CA HIS A 45 -11.054 -5.891 -0.507 1.00 0.00 C ATOM 677 C HIS A 45 -11.546 -6.456 -1.827 1.00 0.00 C ATOM 678 O HIS A 45 -11.558 -5.751 -2.855 1.00 0.00 O ATOM 679 CB HIS A 45 -12.270 -5.497 0.382 1.00 0.00 C ATOM 680 CG HIS A 45 -13.268 -4.537 -0.239 1.00 0.00 C ATOM 681 ND1 HIS A 45 -14.374 -4.933 -0.979 1.00 0.00 N ATOM 682 CD2 HIS A 45 -13.328 -3.189 -0.181 1.00 0.00 C ATOM 683 CE1 HIS A 45 -15.051 -3.833 -1.333 1.00 0.00 C ATOM 684 NE2 HIS A 45 -14.456 -2.741 -0.868 1.00 0.00 N ATOM 0 H HIS A 45 -10.594 -3.938 -1.121 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.490 -6.643 0.046 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.799 -6.408 0.663 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -11.892 -5.051 1.302 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -14.627 -5.893 -1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.612 -2.555 0.321 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.959 -3.834 -1.918 1.00 0.00 H new ATOM 692 N CYS A 46 -11.882 -7.710 -1.821 1.00 0.00 N ATOM 693 CA CYS A 46 -12.507 -8.320 -2.954 1.00 0.00 C ATOM 694 C CYS A 46 -13.951 -8.643 -2.578 1.00 0.00 C ATOM 695 O CYS A 46 -14.259 -9.824 -2.250 1.00 0.00 O ATOM 696 CB CYS A 46 -11.765 -9.590 -3.364 1.00 0.00 C ATOM 697 SG CYS A 46 -10.003 -9.333 -3.739 1.00 0.00 S ATOM 698 OXT CYS A 46 -14.774 -7.702 -2.520 1.00 0.00 O ATOM 0 H CYS A 46 -11.731 -8.338 -1.032 1.00 0.00 H new ATOM 0 HA CYS A 46 -12.482 -7.639 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.852 -10.323 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -12.253 -10.016 -4.240 1.00 0.00 H new