USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 7 ASN : amide:sc= -0.0786 X(o=-0.75,f=-1.1) USER MOD Set 1.2: A 26 CYS SG : rot 85:sc= -0.661! USER MOD Set 1.3: A 40 LYS NZ :NH3+ 143:sc= -0.015 (180deg=0) USER MOD Set 2.1: A 33 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 38 TYR OH : rot -138:sc= -0.232! USER MOD Single : A 9 TYR OH : rot -39:sc= -0.213! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.177 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.72 K(o=-1.7,f=-4!) USER MOD Single : A 22 THR OG1 : rot -130:sc= -1.68 USER MOD Single : A 24 ASN : amide:sc= -0.48 K(o=-0.48,f=-3.7!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -23.7! C(o=-24!,f=-31!) USER MOD Single : A 39 LYS NZ :NH3+ -141:sc= 0.0632 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.069 X(o=-0.069,f=-0.075) USER MOD Single : A 43 SER OG : rot 65:sc= 1.17 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.033 USER MOD Single : A 46 GLN : amide:sc= -0.0214 X(o=-0.021,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -8.601 12.241 2.421 1.00 0.00 N ATOM 2 CA GLY A 6 -7.569 11.193 2.661 1.00 0.00 C ATOM 3 C GLY A 6 -8.222 9.813 2.737 1.00 0.00 C ATOM 4 O GLY A 6 -9.117 9.582 3.525 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.831 11.210 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.037 11.403 3.589 1.00 0.00 H new ATOM 8 N ASN A 7 -7.775 8.887 1.928 1.00 0.00 N ATOM 9 CA ASN A 7 -8.357 7.529 1.964 1.00 0.00 C ATOM 10 C ASN A 7 -7.339 6.563 2.549 1.00 0.00 C ATOM 11 O ASN A 7 -6.201 6.907 2.765 1.00 0.00 O ATOM 12 CB ASN A 7 -8.699 7.068 0.553 1.00 0.00 C ATOM 13 CG ASN A 7 -9.842 7.915 -0.009 1.00 0.00 C ATOM 14 OD1 ASN A 7 -10.997 7.633 0.235 1.00 0.00 O ATOM 15 ND2 ASN A 7 -9.569 8.946 -0.761 1.00 0.00 N ATOM 0 H ASN A 7 -7.029 9.022 1.245 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.260 7.550 2.573 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.822 7.153 -0.089 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.986 6.016 0.564 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.326 9.513 -1.143 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.599 9.184 -0.967 1.00 0.00 H new ATOM 22 N PHE A 8 -7.734 5.347 2.775 1.00 0.00 N ATOM 23 CA PHE A 8 -6.779 4.346 3.321 1.00 0.00 C ATOM 24 C PHE A 8 -6.499 3.325 2.227 1.00 0.00 C ATOM 25 O PHE A 8 -7.394 2.924 1.517 1.00 0.00 O ATOM 26 CB PHE A 8 -7.412 3.644 4.523 1.00 0.00 C ATOM 27 CG PHE A 8 -6.694 4.048 5.787 1.00 0.00 C ATOM 28 CD1 PHE A 8 -5.401 3.576 6.035 1.00 0.00 C ATOM 29 CD2 PHE A 8 -7.321 4.890 6.713 1.00 0.00 C ATOM 30 CE1 PHE A 8 -4.733 3.944 7.208 1.00 0.00 C ATOM 31 CE2 PHE A 8 -6.652 5.261 7.886 1.00 0.00 C ATOM 32 CZ PHE A 8 -5.357 4.787 8.134 1.00 0.00 C ATOM 0 H PHE A 8 -8.678 5.000 2.606 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.855 4.830 3.638 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.468 3.906 4.594 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.359 2.563 4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.918 2.927 5.320 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -8.320 5.253 6.523 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.735 3.577 7.399 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -7.134 5.913 8.600 1.00 0.00 H new ATOM 0 HZ PHE A 8 -4.841 5.072 9.039 1.00 0.00 H new ATOM 42 N TYR A 9 -5.282 2.893 2.064 1.00 0.00 N ATOM 43 CA TYR A 9 -5.037 1.894 0.985 1.00 0.00 C ATOM 44 C TYR A 9 -4.142 0.770 1.464 1.00 0.00 C ATOM 45 O TYR A 9 -2.965 0.958 1.688 1.00 0.00 O ATOM 46 CB TYR A 9 -4.399 2.549 -0.236 1.00 0.00 C ATOM 47 CG TYR A 9 -5.283 2.257 -1.414 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.534 0.928 -1.766 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.867 3.301 -2.135 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.373 0.641 -2.850 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.709 3.017 -3.216 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.962 1.688 -3.574 1.00 0.00 C ATOM 53 OH TYR A 9 -7.793 1.407 -4.640 1.00 0.00 O ATOM 0 H TYR A 9 -4.468 3.175 2.610 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.008 1.483 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.300 3.624 -0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.396 2.157 -0.402 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.082 0.124 -1.204 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.669 4.326 -1.859 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.566 -0.385 -3.128 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.163 3.823 -3.774 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.438 0.642 -5.139 1.00 0.00 H new ATOM 63 N ALA A 10 -4.680 -0.414 1.578 1.00 0.00 N ATOM 64 CA ALA A 10 -3.832 -1.550 2.001 1.00 0.00 C ATOM 65 C ALA A 10 -3.062 -2.008 0.770 1.00 0.00 C ATOM 66 O ALA A 10 -3.583 -2.706 -0.074 1.00 0.00 O ATOM 67 CB ALA A 10 -4.703 -2.689 2.537 1.00 0.00 C ATOM 0 H ALA A 10 -5.659 -0.637 1.398 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.150 -1.253 2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.067 -3.519 2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.278 -2.335 3.393 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.385 -3.025 1.755 1.00 0.00 H new ATOM 73 N VAL A 11 -1.844 -1.567 0.624 1.00 0.00 N ATOM 74 CA VAL A 11 -1.085 -1.925 -0.605 1.00 0.00 C ATOM 75 C VAL A 11 0.395 -2.153 -0.330 1.00 0.00 C ATOM 76 O VAL A 11 0.947 -1.663 0.635 1.00 0.00 O ATOM 77 CB VAL A 11 -1.181 -0.752 -1.562 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.849 -1.224 -2.970 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.588 -0.153 -1.500 1.00 0.00 C ATOM 0 H VAL A 11 -1.346 -0.981 1.294 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.510 -2.846 -1.005 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.468 0.022 -1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.917 -0.384 -3.661 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.163 -1.629 -2.989 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.555 -1.998 -3.270 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.655 0.690 -2.188 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.319 -0.911 -1.782 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.793 0.190 -0.486 1.00 0.00 H new ATOM 89 N ARG A 12 1.051 -2.859 -1.215 1.00 0.00 N ATOM 90 CA ARG A 12 2.506 -3.087 -1.055 1.00 0.00 C ATOM 91 C ARG A 12 2.962 -4.174 -2.032 1.00 0.00 C ATOM 92 O ARG A 12 4.087 -4.175 -2.494 1.00 0.00 O ATOM 93 CB ARG A 12 2.790 -3.516 0.382 1.00 0.00 C ATOM 94 CG ARG A 12 4.174 -4.168 0.474 1.00 0.00 C ATOM 95 CD ARG A 12 5.235 -3.201 -0.056 1.00 0.00 C ATOM 96 NE ARG A 12 6.095 -3.904 -1.049 1.00 0.00 N ATOM 97 CZ ARG A 12 6.939 -3.227 -1.778 1.00 0.00 C ATOM 98 NH1 ARG A 12 7.527 -2.172 -1.285 1.00 0.00 N ATOM 99 NH2 ARG A 12 7.198 -3.608 -2.999 1.00 0.00 N ATOM 0 H ARG A 12 0.634 -3.286 -2.042 1.00 0.00 H new ATOM 0 HA ARG A 12 3.053 -2.169 -1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.742 -2.651 1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.026 -4.217 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.394 -4.433 1.508 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.190 -5.093 -0.103 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.757 -2.338 -0.519 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.843 -2.825 0.767 1.00 0.00 H new ATOM 0 HE ARG A 12 6.024 -4.916 -1.159 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.327 -1.876 -0.330 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.187 -1.643 -1.855 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.741 -4.435 -3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.858 -3.079 -3.569 1.00 0.00 H new ATOM 113 N LYS A 13 2.097 -5.092 -2.354 1.00 0.00 N ATOM 114 CA LYS A 13 2.478 -6.175 -3.308 1.00 0.00 C ATOM 115 C LYS A 13 3.424 -7.165 -2.623 1.00 0.00 C ATOM 116 O LYS A 13 4.622 -6.970 -2.594 1.00 0.00 O ATOM 117 CB LYS A 13 3.184 -5.560 -4.517 1.00 0.00 C ATOM 118 CG LYS A 13 2.559 -4.203 -4.843 1.00 0.00 C ATOM 119 CD LYS A 13 2.234 -4.137 -6.336 1.00 0.00 C ATOM 120 CE LYS A 13 2.950 -2.937 -6.958 1.00 0.00 C ATOM 121 NZ LYS A 13 2.675 -2.897 -8.422 1.00 0.00 N ATOM 0 H LYS A 13 1.142 -5.142 -1.999 1.00 0.00 H new ATOM 0 HA LYS A 13 1.579 -6.700 -3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.247 -5.441 -4.308 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.101 -6.225 -5.376 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.652 -4.058 -4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.245 -3.400 -4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.547 -5.057 -6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.157 -4.048 -6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.610 -2.014 -6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.023 -3.009 -6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.162 -2.081 -8.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.020 -3.773 -8.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.651 -2.809 -8.581 1.00 0.00 H new ATOM 135 N GLY A 14 2.898 -8.231 -2.083 1.00 0.00 N ATOM 136 CA GLY A 14 3.776 -9.235 -1.416 1.00 0.00 C ATOM 137 C GLY A 14 3.334 -9.438 0.036 1.00 0.00 C ATOM 138 O GLY A 14 2.530 -8.695 0.563 1.00 0.00 O ATOM 0 H GLY A 14 1.902 -8.450 -2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.732 -10.182 -1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.813 -8.900 -1.445 1.00 0.00 H new ATOM 142 N ARG A 15 3.861 -10.442 0.685 1.00 0.00 N ATOM 143 CA ARG A 15 3.484 -10.704 2.104 1.00 0.00 C ATOM 144 C ARG A 15 3.547 -9.399 2.900 1.00 0.00 C ATOM 145 O ARG A 15 4.264 -8.482 2.550 1.00 0.00 O ATOM 146 CB ARG A 15 4.465 -11.710 2.709 1.00 0.00 C ATOM 147 CG ARG A 15 3.727 -12.630 3.684 1.00 0.00 C ATOM 148 CD ARG A 15 4.698 -13.116 4.764 1.00 0.00 C ATOM 149 NE ARG A 15 4.925 -14.579 4.607 1.00 0.00 N ATOM 150 CZ ARG A 15 5.598 -15.026 3.583 1.00 0.00 C ATOM 151 NH1 ARG A 15 6.903 -14.984 3.594 1.00 0.00 N ATOM 152 NH2 ARG A 15 4.968 -15.514 2.549 1.00 0.00 N ATOM 0 H ARG A 15 4.539 -11.094 0.291 1.00 0.00 H new ATOM 0 HA ARG A 15 2.471 -11.106 2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.929 -12.300 1.919 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.267 -11.184 3.227 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.894 -12.098 4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.306 -13.481 3.149 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.644 -12.580 4.685 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.293 -12.904 5.754 1.00 0.00 H new ATOM 0 HE ARG A 15 4.555 -15.231 5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.394 -14.602 4.402 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.431 -15.333 2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.949 -15.546 2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.495 -15.863 1.749 1.00 0.00 H new ATOM 166 N GLU A 16 2.808 -9.310 3.971 1.00 0.00 N ATOM 167 CA GLU A 16 2.834 -8.066 4.791 1.00 0.00 C ATOM 168 C GLU A 16 2.499 -6.860 3.910 1.00 0.00 C ATOM 169 O GLU A 16 3.325 -5.997 3.685 1.00 0.00 O ATOM 170 CB GLU A 16 4.231 -7.882 5.388 1.00 0.00 C ATOM 171 CG GLU A 16 4.112 -7.357 6.819 1.00 0.00 C ATOM 172 CD GLU A 16 4.498 -5.877 6.852 1.00 0.00 C ATOM 173 OE1 GLU A 16 3.856 -5.103 6.162 1.00 0.00 O ATOM 174 OE2 GLU A 16 5.431 -5.544 7.565 1.00 0.00 O ATOM 0 H GLU A 16 2.188 -10.044 4.314 1.00 0.00 H new ATOM 0 HA GLU A 16 2.098 -8.146 5.591 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.768 -8.830 5.381 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.808 -7.185 4.781 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.092 -7.486 7.182 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.761 -7.928 7.483 1.00 0.00 H new ATOM 181 N THR A 17 1.295 -6.790 3.411 1.00 0.00 N ATOM 182 CA THR A 17 0.917 -5.635 2.550 1.00 0.00 C ATOM 183 C THR A 17 1.188 -4.332 3.308 1.00 0.00 C ATOM 184 O THR A 17 1.702 -4.344 4.409 1.00 0.00 O ATOM 185 CB THR A 17 -0.569 -5.723 2.200 1.00 0.00 C ATOM 186 OG1 THR A 17 -1.070 -6.996 2.586 1.00 0.00 O ATOM 187 CG2 THR A 17 -0.753 -5.533 0.695 1.00 0.00 C ATOM 0 H THR A 17 0.559 -7.480 3.562 1.00 0.00 H new ATOM 0 HA THR A 17 1.505 -5.654 1.632 1.00 0.00 H new ATOM 0 HB THR A 17 -1.115 -4.942 2.730 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.023 -7.054 2.364 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.813 -5.596 0.447 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.369 -4.556 0.402 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.209 -6.312 0.161 1.00 0.00 H new ATOM 195 N GLY A 18 0.841 -3.208 2.738 1.00 0.00 N ATOM 196 CA GLY A 18 1.076 -1.915 3.446 1.00 0.00 C ATOM 197 C GLY A 18 -0.261 -1.198 3.593 1.00 0.00 C ATOM 198 O GLY A 18 -1.278 -1.713 3.194 1.00 0.00 O ATOM 0 H GLY A 18 0.407 -3.129 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.520 -2.094 4.425 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.778 -1.298 2.885 1.00 0.00 H new ATOM 202 N ILE A 19 -0.278 -0.020 4.153 1.00 0.00 N ATOM 203 CA ILE A 19 -1.565 0.699 4.301 1.00 0.00 C ATOM 204 C ILE A 19 -1.344 2.214 4.308 1.00 0.00 C ATOM 205 O ILE A 19 -0.853 2.772 5.267 1.00 0.00 O ATOM 206 CB ILE A 19 -2.249 0.293 5.603 1.00 0.00 C ATOM 207 CG1 ILE A 19 -2.563 -1.208 5.558 1.00 0.00 C ATOM 208 CG2 ILE A 19 -3.540 1.101 5.754 1.00 0.00 C ATOM 209 CD1 ILE A 19 -3.674 -1.567 6.546 1.00 0.00 C ATOM 0 H ILE A 19 0.541 0.470 4.512 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.196 0.433 3.453 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.598 0.493 6.454 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.864 -1.490 4.549 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.664 -1.778 5.793 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.039 0.820 6.682 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.303 2.165 5.777 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.199 0.895 4.911 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.876 -2.637 6.493 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.360 -1.307 7.557 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.579 -1.014 6.293 1.00 0.00 H new ATOM 221 N TYR A 20 -1.733 2.891 3.258 1.00 0.00 N ATOM 222 CA TYR A 20 -1.571 4.372 3.238 1.00 0.00 C ATOM 223 C TYR A 20 -2.805 5.001 3.849 1.00 0.00 C ATOM 224 O TYR A 20 -3.733 4.322 4.247 1.00 0.00 O ATOM 225 CB TYR A 20 -1.477 4.900 1.820 1.00 0.00 C ATOM 226 CG TYR A 20 -0.338 4.241 1.077 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.946 4.800 1.141 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.561 3.089 0.317 1.00 0.00 C ATOM 229 CE1 TYR A 20 2.004 4.206 0.445 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.501 2.495 -0.378 1.00 0.00 C ATOM 231 CZ TYR A 20 1.783 3.053 -0.315 1.00 0.00 C ATOM 232 OH TYR A 20 2.826 2.467 -1.004 1.00 0.00 O ATOM 0 H TYR A 20 -2.152 2.485 2.421 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.660 4.615 3.786 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.414 4.715 1.295 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.329 5.980 1.838 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.118 5.690 1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.550 2.658 0.266 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.993 4.638 0.495 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.330 1.604 -0.964 1.00 0.00 H new ATOM 0 HH TYR A 20 2.500 1.675 -1.479 1.00 0.00 H new ATOM 242 N ASN A 21 -2.822 6.295 3.916 1.00 0.00 N ATOM 243 CA ASN A 21 -3.974 6.993 4.498 1.00 0.00 C ATOM 244 C ASN A 21 -3.974 8.422 3.969 1.00 0.00 C ATOM 245 O ASN A 21 -3.711 9.367 4.685 1.00 0.00 O ATOM 246 CB ASN A 21 -3.753 6.969 5.984 1.00 0.00 C ATOM 247 CG ASN A 21 -4.604 8.036 6.674 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.592 8.489 6.132 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.258 8.461 7.858 1.00 0.00 N ATOM 0 H ASN A 21 -2.072 6.902 3.585 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.931 6.535 4.246 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.005 5.985 6.378 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.699 7.140 6.203 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.817 9.173 8.328 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.428 8.081 8.314 1.00 0.00 H new ATOM 256 N THR A 22 -4.238 8.584 2.706 1.00 0.00 N ATOM 257 CA THR A 22 -4.223 9.936 2.118 1.00 0.00 C ATOM 258 C THR A 22 -5.003 9.943 0.814 1.00 0.00 C ATOM 259 O THR A 22 -5.255 8.914 0.222 1.00 0.00 O ATOM 260 CB THR A 22 -2.778 10.331 1.819 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.903 9.633 2.694 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.599 11.831 2.004 1.00 0.00 C ATOM 0 H THR A 22 -4.464 7.830 2.057 1.00 0.00 H new ATOM 0 HA THR A 22 -4.676 10.636 2.820 1.00 0.00 H new ATOM 0 HB THR A 22 -2.543 10.070 0.787 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.282 10.267 3.110 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.566 12.103 1.789 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.264 12.363 1.324 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.839 12.102 3.032 1.00 0.00 H new ATOM 270 N TRP A 23 -5.357 11.097 0.341 1.00 0.00 N ATOM 271 CA TRP A 23 -6.064 11.171 -0.957 1.00 0.00 C ATOM 272 C TRP A 23 -4.998 11.003 -2.028 1.00 0.00 C ATOM 273 O TRP A 23 -5.117 10.214 -2.944 1.00 0.00 O ATOM 274 CB TRP A 23 -6.737 12.533 -1.092 1.00 0.00 C ATOM 275 CG TRP A 23 -7.019 12.830 -2.531 1.00 0.00 C ATOM 276 CD1 TRP A 23 -6.720 13.990 -3.158 1.00 0.00 C ATOM 277 CD2 TRP A 23 -7.647 11.976 -3.528 1.00 0.00 C ATOM 278 NE1 TRP A 23 -7.123 13.901 -4.478 1.00 0.00 N ATOM 279 CE2 TRP A 23 -7.701 12.677 -4.755 1.00 0.00 C ATOM 280 CE3 TRP A 23 -8.167 10.671 -3.486 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -8.254 12.105 -5.901 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -8.726 10.092 -4.637 1.00 0.00 C ATOM 283 CH2 TRP A 23 -8.769 10.806 -5.842 1.00 0.00 C ATOM 0 H TRP A 23 -5.187 11.993 0.798 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.835 10.405 -1.045 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.666 12.546 -0.522 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.095 13.307 -0.672 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.244 14.846 -2.703 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.008 14.648 -5.163 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -8.137 10.110 -2.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.284 12.661 -6.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.125 9.090 -4.593 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.199 10.354 -6.724 1.00 0.00 H new ATOM 294 N ASN A 24 -3.938 11.751 -1.888 1.00 0.00 N ATOM 295 CA ASN A 24 -2.824 11.673 -2.848 1.00 0.00 C ATOM 296 C ASN A 24 -2.147 10.312 -2.714 1.00 0.00 C ATOM 297 O ASN A 24 -2.125 9.528 -3.638 1.00 0.00 O ATOM 298 CB ASN A 24 -1.822 12.785 -2.542 1.00 0.00 C ATOM 299 CG ASN A 24 -2.510 14.143 -2.685 1.00 0.00 C ATOM 300 OD1 ASN A 24 -3.696 14.212 -2.936 1.00 0.00 O ATOM 301 ND2 ASN A 24 -1.812 15.235 -2.533 1.00 0.00 N ATOM 0 H ASN A 24 -3.804 12.422 -1.132 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.195 11.793 -3.866 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.430 12.668 -1.532 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.973 12.722 -3.223 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.263 16.145 -2.625 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.816 15.178 -2.322 1.00 0.00 H new ATOM 308 N GLU A 25 -1.605 10.020 -1.561 1.00 0.00 N ATOM 309 CA GLU A 25 -0.942 8.710 -1.367 1.00 0.00 C ATOM 310 C GLU A 25 -1.828 7.614 -1.951 1.00 0.00 C ATOM 311 O GLU A 25 -1.352 6.692 -2.573 1.00 0.00 O ATOM 312 CB GLU A 25 -0.744 8.467 0.127 1.00 0.00 C ATOM 313 CG GLU A 25 0.164 9.554 0.708 1.00 0.00 C ATOM 314 CD GLU A 25 1.506 9.549 -0.027 1.00 0.00 C ATOM 315 OE1 GLU A 25 1.900 8.493 -0.493 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.118 10.602 -0.108 1.00 0.00 O ATOM 0 H GLU A 25 -1.596 10.637 -0.748 1.00 0.00 H new ATOM 0 HA GLU A 25 0.026 8.703 -1.868 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.707 8.472 0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.302 7.484 0.290 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.312 10.530 0.611 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.320 9.381 1.773 1.00 0.00 H new ATOM 323 N CYS A 26 -3.115 7.718 -1.775 1.00 0.00 N ATOM 324 CA CYS A 26 -4.025 6.682 -2.339 1.00 0.00 C ATOM 325 C CYS A 26 -3.843 6.643 -3.850 1.00 0.00 C ATOM 326 O CYS A 26 -3.107 5.839 -4.387 1.00 0.00 O ATOM 327 CB CYS A 26 -5.472 7.053 -1.969 1.00 0.00 C ATOM 328 SG CYS A 26 -6.648 6.251 -3.093 1.00 0.00 S ATOM 0 H CYS A 26 -3.576 8.473 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.798 5.696 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.679 6.751 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.598 8.135 -2.014 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.910 5.052 -2.664 1.00 0.00 H new ATOM 334 N LYS A 27 -4.503 7.515 -4.525 1.00 0.00 N ATOM 335 CA LYS A 27 -4.403 7.586 -5.992 1.00 0.00 C ATOM 336 C LYS A 27 -2.934 7.627 -6.425 1.00 0.00 C ATOM 337 O LYS A 27 -2.519 6.907 -7.311 1.00 0.00 O ATOM 338 CB LYS A 27 -5.096 8.867 -6.387 1.00 0.00 C ATOM 339 CG LYS A 27 -6.513 8.566 -6.879 1.00 0.00 C ATOM 340 CD LYS A 27 -6.662 9.043 -8.325 1.00 0.00 C ATOM 341 CE LYS A 27 -8.138 9.322 -8.619 1.00 0.00 C ATOM 342 NZ LYS A 27 -8.422 9.045 -10.057 1.00 0.00 N ATOM 0 H LYS A 27 -5.129 8.205 -4.109 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.857 6.716 -6.467 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.135 9.547 -5.536 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.529 9.370 -7.171 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.712 7.496 -6.815 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.244 9.065 -6.243 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.071 9.945 -8.485 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.280 8.286 -9.010 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.770 8.698 -7.986 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.376 10.359 -8.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.425 9.235 -10.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.829 9.658 -10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.210 8.049 -10.267 1.00 0.00 H new ATOM 356 N ASN A 28 -2.143 8.466 -5.810 1.00 0.00 N ATOM 357 CA ASN A 28 -0.705 8.550 -6.195 1.00 0.00 C ATOM 358 C ASN A 28 -0.081 7.161 -6.111 1.00 0.00 C ATOM 359 O ASN A 28 0.573 6.704 -7.028 1.00 0.00 O ATOM 360 CB ASN A 28 0.032 9.493 -5.240 1.00 0.00 C ATOM 361 CG ASN A 28 1.539 9.392 -5.483 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.032 9.822 -6.507 1.00 0.00 O ATOM 363 ND2 ASN A 28 2.295 8.839 -4.575 1.00 0.00 N ATOM 0 H ASN A 28 -2.430 9.095 -5.060 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.625 8.932 -7.213 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.304 10.519 -5.394 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.198 9.234 -4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.301 8.767 -4.724 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.880 8.479 -3.716 1.00 0.00 H new ATOM 370 N GLN A 29 -0.278 6.483 -5.017 1.00 0.00 N ATOM 371 CA GLN A 29 0.302 5.124 -4.874 1.00 0.00 C ATOM 372 C GLN A 29 -0.394 4.172 -5.849 1.00 0.00 C ATOM 373 O GLN A 29 0.140 3.146 -6.222 1.00 0.00 O ATOM 374 CB GLN A 29 0.133 4.647 -3.422 1.00 0.00 C ATOM 375 CG GLN A 29 -1.272 4.090 -3.186 1.00 0.00 C ATOM 376 CD GLN A 29 -1.140 2.668 -2.661 1.00 0.00 C ATOM 377 OE1 GLN A 29 -1.842 2.280 -1.756 1.00 0.00 O ATOM 378 NE2 GLN A 29 -0.247 1.877 -3.187 1.00 0.00 N ATOM 0 H GLN A 29 -0.816 6.813 -4.216 1.00 0.00 H new ATOM 0 HA GLN A 29 1.366 5.143 -5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 29 0.874 3.879 -3.199 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.318 5.476 -2.739 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.811 4.711 -2.470 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.845 4.101 -4.113 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.342 2.209 -3.950 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.138 0.926 -2.835 1.00 0.00 H new ATOM 387 N VAL A 30 -1.586 4.508 -6.265 1.00 0.00 N ATOM 388 CA VAL A 30 -2.319 3.628 -7.214 1.00 0.00 C ATOM 389 C VAL A 30 -3.344 4.447 -8.005 1.00 0.00 C ATOM 390 O VAL A 30 -4.506 4.512 -7.655 1.00 0.00 O ATOM 391 CB VAL A 30 -3.036 2.536 -6.426 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.003 1.608 -5.793 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.870 3.183 -5.322 1.00 0.00 C ATOM 0 H VAL A 30 -2.082 5.355 -5.987 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.612 3.179 -7.912 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.682 1.965 -7.093 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.513 0.827 -5.229 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.395 1.153 -6.575 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.362 2.180 -5.122 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.386 2.408 -4.754 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.217 3.747 -4.656 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.603 3.856 -5.767 1.00 0.00 H new ATOM 403 N ASP A 31 -2.924 5.065 -9.076 1.00 0.00 N ATOM 404 CA ASP A 31 -3.874 5.867 -9.897 1.00 0.00 C ATOM 405 C ASP A 31 -4.083 5.172 -11.239 1.00 0.00 C ATOM 406 O ASP A 31 -5.049 5.406 -11.936 1.00 0.00 O ATOM 407 CB ASP A 31 -3.298 7.263 -10.131 1.00 0.00 C ATOM 408 CG ASP A 31 -4.256 8.067 -11.011 1.00 0.00 C ATOM 409 OD1 ASP A 31 -5.365 7.604 -11.221 1.00 0.00 O ATOM 410 OD2 ASP A 31 -3.866 9.132 -11.459 1.00 0.00 O ATOM 0 H ASP A 31 -1.963 5.049 -9.417 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.826 5.954 -9.374 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.149 7.771 -9.178 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.322 7.190 -10.610 1.00 0.00 H new ATOM 415 N GLY A 32 -3.178 4.309 -11.593 1.00 0.00 N ATOM 416 CA GLY A 32 -3.297 3.568 -12.879 1.00 0.00 C ATOM 417 C GLY A 32 -3.083 2.081 -12.604 1.00 0.00 C ATOM 418 O GLY A 32 -3.931 1.263 -12.895 1.00 0.00 O ATOM 0 H GLY A 32 -2.351 4.081 -11.042 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.279 3.734 -13.322 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.559 3.931 -13.595 1.00 0.00 H new ATOM 422 N TYR A 33 -1.958 1.745 -12.018 1.00 0.00 N ATOM 423 CA TYR A 33 -1.643 0.326 -11.672 1.00 0.00 C ATOM 424 C TYR A 33 -2.336 -0.654 -12.621 1.00 0.00 C ATOM 425 O TYR A 33 -3.504 -0.958 -12.470 1.00 0.00 O ATOM 426 CB TYR A 33 -2.117 0.052 -10.251 1.00 0.00 C ATOM 427 CG TYR A 33 -3.482 0.667 -10.052 1.00 0.00 C ATOM 428 CD1 TYR A 33 -3.608 2.046 -9.849 1.00 0.00 C ATOM 429 CD2 TYR A 33 -4.622 -0.144 -10.078 1.00 0.00 C ATOM 430 CE1 TYR A 33 -4.873 2.616 -9.670 1.00 0.00 C ATOM 431 CE2 TYR A 33 -5.888 0.425 -9.900 1.00 0.00 C ATOM 432 CZ TYR A 33 -6.015 1.805 -9.696 1.00 0.00 C ATOM 433 OH TYR A 33 -7.264 2.366 -9.521 1.00 0.00 O ATOM 0 H TYR A 33 -1.230 2.412 -11.760 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.566 0.183 -11.762 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.160 -1.022 -10.071 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.410 0.468 -9.533 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.727 2.671 -9.831 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.525 -1.208 -10.235 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.969 3.680 -9.512 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.768 -0.201 -9.920 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.952 1.727 -9.801 1.00 0.00 H new ATOM 443 N GLY A 34 -1.629 -1.175 -13.582 1.00 0.00 N ATOM 444 CA GLY A 34 -2.258 -2.153 -14.513 1.00 0.00 C ATOM 445 C GLY A 34 -2.441 -3.490 -13.787 1.00 0.00 C ATOM 446 O GLY A 34 -1.981 -4.521 -14.237 1.00 0.00 O ATOM 0 H GLY A 34 -0.647 -0.968 -13.764 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.221 -1.778 -14.858 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.633 -2.287 -15.396 1.00 0.00 H new ATOM 450 N GLY A 35 -3.106 -3.478 -12.660 1.00 0.00 N ATOM 451 CA GLY A 35 -3.314 -4.741 -11.898 1.00 0.00 C ATOM 452 C GLY A 35 -2.589 -4.648 -10.553 1.00 0.00 C ATOM 453 O GLY A 35 -1.845 -5.531 -10.175 1.00 0.00 O ATOM 0 H GLY A 35 -3.514 -2.645 -12.236 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.379 -4.912 -11.739 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.937 -5.590 -12.469 1.00 0.00 H new ATOM 457 N ALA A 36 -2.792 -3.579 -9.828 1.00 0.00 N ATOM 458 CA ALA A 36 -2.107 -3.428 -8.513 1.00 0.00 C ATOM 459 C ALA A 36 -2.744 -4.365 -7.486 1.00 0.00 C ATOM 460 O ALA A 36 -3.894 -4.740 -7.596 1.00 0.00 O ATOM 461 CB ALA A 36 -2.244 -1.980 -8.024 1.00 0.00 C ATOM 0 H ALA A 36 -3.402 -2.805 -10.091 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.053 -3.679 -8.631 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.742 -1.872 -7.062 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.788 -1.306 -8.749 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.300 -1.732 -7.913 1.00 0.00 H new ATOM 467 N ILE A 37 -2.006 -4.729 -6.472 1.00 0.00 N ATOM 468 CA ILE A 37 -2.564 -5.620 -5.418 1.00 0.00 C ATOM 469 C ILE A 37 -3.375 -4.762 -4.465 1.00 0.00 C ATOM 470 O ILE A 37 -4.296 -5.215 -3.814 1.00 0.00 O ATOM 471 CB ILE A 37 -1.416 -6.257 -4.634 1.00 0.00 C ATOM 472 CG1 ILE A 37 -1.974 -7.023 -3.422 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.464 -5.160 -4.168 1.00 0.00 C ATOM 474 CD1 ILE A 37 -2.284 -6.062 -2.262 1.00 0.00 C ATOM 0 H ILE A 37 -1.037 -4.446 -6.329 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.180 -6.398 -5.869 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.878 -6.958 -5.272 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.880 -7.557 -3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.252 -7.772 -3.096 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.358 -5.605 -3.608 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.068 -4.630 -5.034 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.001 -4.459 -3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.677 -6.627 -1.417 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.371 -5.548 -1.962 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.024 -5.329 -2.584 1.00 0.00 H new ATOM 486 N TYR A 38 -2.993 -3.524 -4.382 1.00 0.00 N ATOM 487 CA TYR A 38 -3.652 -2.544 -3.482 1.00 0.00 C ATOM 488 C TYR A 38 -5.089 -2.941 -3.136 1.00 0.00 C ATOM 489 O TYR A 38 -5.836 -3.444 -3.950 1.00 0.00 O ATOM 490 CB TYR A 38 -3.647 -1.176 -4.163 1.00 0.00 C ATOM 491 CG TYR A 38 -4.712 -1.105 -5.234 1.00 0.00 C ATOM 492 CD1 TYR A 38 -5.011 -2.223 -6.025 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.405 0.092 -5.430 1.00 0.00 C ATOM 494 CE1 TYR A 38 -6.004 -2.137 -7.007 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.397 0.178 -6.410 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.698 -0.937 -7.200 1.00 0.00 C ATOM 497 OH TYR A 38 -7.680 -0.855 -8.165 1.00 0.00 O ATOM 0 H TYR A 38 -2.220 -3.136 -4.923 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.094 -2.517 -2.546 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.818 -0.395 -3.422 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.668 -0.988 -4.604 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.476 -3.149 -5.877 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -5.173 0.954 -4.822 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.235 -2.998 -7.617 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.931 1.105 -6.558 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.606 0.002 -8.635 1.00 0.00 H new ATOM 507 N LYS A 39 -5.470 -2.690 -1.914 1.00 0.00 N ATOM 508 CA LYS A 39 -6.846 -3.005 -1.454 1.00 0.00 C ATOM 509 C LYS A 39 -7.386 -1.763 -0.745 1.00 0.00 C ATOM 510 O LYS A 39 -7.179 -1.569 0.439 1.00 0.00 O ATOM 511 CB LYS A 39 -6.807 -4.183 -0.476 1.00 0.00 C ATOM 512 CG LYS A 39 -7.496 -5.393 -1.109 1.00 0.00 C ATOM 513 CD LYS A 39 -6.614 -5.971 -2.217 1.00 0.00 C ATOM 514 CE LYS A 39 -7.455 -6.884 -3.111 1.00 0.00 C ATOM 515 NZ LYS A 39 -6.593 -7.472 -4.174 1.00 0.00 N ATOM 0 H LYS A 39 -4.871 -2.271 -1.203 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.483 -3.276 -2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.775 -4.428 -0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.305 -3.913 0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.687 -6.152 -0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.463 -5.100 -1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.179 -5.165 -2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.786 -6.531 -1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.908 -7.677 -2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.271 -6.318 -3.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.121 -7.506 -5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.743 -6.885 -4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.313 -8.435 -3.900 1.00 0.00 H new ATOM 529 N LYS A 40 -8.043 -0.901 -1.469 1.00 0.00 N ATOM 530 CA LYS A 40 -8.562 0.350 -0.853 1.00 0.00 C ATOM 531 C LYS A 40 -9.199 0.056 0.503 1.00 0.00 C ATOM 532 O LYS A 40 -9.675 -1.032 0.762 1.00 0.00 O ATOM 533 CB LYS A 40 -9.596 0.993 -1.777 1.00 0.00 C ATOM 534 CG LYS A 40 -9.313 2.492 -1.871 1.00 0.00 C ATOM 535 CD LYS A 40 -10.476 3.272 -1.258 1.00 0.00 C ATOM 536 CE LYS A 40 -11.062 4.224 -2.303 1.00 0.00 C ATOM 537 NZ LYS A 40 -10.481 5.584 -2.116 1.00 0.00 N ATOM 0 H LYS A 40 -8.243 -1.010 -2.463 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.728 1.036 -0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.551 0.538 -2.767 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.602 0.823 -1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.386 2.731 -1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.176 2.782 -2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.244 2.583 -0.907 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.132 3.835 -0.390 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.844 3.858 -3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -12.147 4.264 -2.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.333 6.029 -3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.134 6.166 -1.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.570 5.507 -1.619 1.00 0.00 H new ATOM 551 N PHE A 41 -9.197 1.031 1.369 1.00 0.00 N ATOM 552 CA PHE A 41 -9.784 0.841 2.719 1.00 0.00 C ATOM 553 C PHE A 41 -10.155 2.189 3.323 1.00 0.00 C ATOM 554 O PHE A 41 -9.673 3.234 2.912 1.00 0.00 O ATOM 555 CB PHE A 41 -8.776 0.154 3.615 1.00 0.00 C ATOM 556 CG PHE A 41 -9.166 -1.293 3.737 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.306 -1.639 4.467 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.404 -2.285 3.109 1.00 0.00 C ATOM 559 CE1 PHE A 41 -10.687 -2.978 4.575 1.00 0.00 C ATOM 560 CE2 PHE A 41 -8.784 -3.628 3.219 1.00 0.00 C ATOM 561 CZ PHE A 41 -9.925 -3.975 3.952 1.00 0.00 C ATOM 0 H PHE A 41 -8.810 1.958 1.195 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.681 0.228 2.632 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.773 0.244 3.198 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.756 0.627 4.597 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.893 -0.870 4.948 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.526 -2.015 2.541 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.569 -3.245 5.139 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.197 -4.396 2.738 1.00 0.00 H new ATOM 0 HZ PHE A 41 -10.218 -5.011 4.037 1.00 0.00 H new ATOM 571 N ASN A 42 -11.012 2.168 4.298 1.00 0.00 N ATOM 572 CA ASN A 42 -11.441 3.424 4.948 1.00 0.00 C ATOM 573 C ASN A 42 -11.306 3.256 6.457 1.00 0.00 C ATOM 574 O ASN A 42 -12.171 3.639 7.218 1.00 0.00 O ATOM 575 CB ASN A 42 -12.896 3.661 4.585 1.00 0.00 C ATOM 576 CG ASN A 42 -13.223 5.151 4.686 1.00 0.00 C ATOM 577 OD1 ASN A 42 -13.842 5.712 3.804 1.00 0.00 O ATOM 578 ND2 ASN A 42 -12.831 5.822 5.734 1.00 0.00 N ATOM 0 H ASN A 42 -11.438 1.321 4.675 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.833 4.268 4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.090 3.305 3.573 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.543 3.092 5.252 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -13.044 6.816 5.812 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -12.311 5.352 6.475 1.00 0.00 H new ATOM 585 N SER A 43 -10.230 2.665 6.892 1.00 0.00 N ATOM 586 CA SER A 43 -10.044 2.448 8.345 1.00 0.00 C ATOM 587 C SER A 43 -8.840 1.533 8.561 1.00 0.00 C ATOM 588 O SER A 43 -8.946 0.327 8.462 1.00 0.00 O ATOM 589 CB SER A 43 -11.300 1.787 8.907 1.00 0.00 C ATOM 590 OG SER A 43 -12.070 2.759 9.603 1.00 0.00 O ATOM 0 H SER A 43 -9.472 2.324 6.300 1.00 0.00 H new ATOM 0 HA SER A 43 -9.872 3.398 8.851 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.888 1.351 8.099 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.027 0.973 9.579 1.00 0.00 H new ATOM 0 HG SER A 43 -12.386 3.439 8.972 1.00 0.00 H new ATOM 596 N TYR A 44 -7.700 2.103 8.854 1.00 0.00 N ATOM 597 CA TYR A 44 -6.473 1.281 9.084 1.00 0.00 C ATOM 598 C TYR A 44 -6.855 -0.005 9.824 1.00 0.00 C ATOM 599 O TYR A 44 -6.236 -1.035 9.659 1.00 0.00 O ATOM 600 CB TYR A 44 -5.489 2.084 9.939 1.00 0.00 C ATOM 601 CG TYR A 44 -4.066 1.827 9.490 1.00 0.00 C ATOM 602 CD1 TYR A 44 -3.690 0.565 9.007 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.117 2.854 9.569 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.369 0.336 8.608 1.00 0.00 C ATOM 605 CE2 TYR A 44 -1.797 2.623 9.166 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.422 1.364 8.686 1.00 0.00 C ATOM 607 OH TYR A 44 -0.120 1.134 8.291 1.00 0.00 O ATOM 0 H TYR A 44 -7.565 3.110 8.945 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.013 1.028 8.129 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.715 3.148 9.862 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.601 1.810 10.988 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.419 -0.229 8.943 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.405 3.826 9.942 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.079 -0.637 8.239 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.068 3.417 9.226 1.00 0.00 H new ATOM 0 HH TYR A 44 0.407 1.952 8.408 1.00 0.00 H new ATOM 617 N GLU A 45 -7.876 0.052 10.635 1.00 0.00 N ATOM 618 CA GLU A 45 -8.306 -1.161 11.387 1.00 0.00 C ATOM 619 C GLU A 45 -8.841 -2.208 10.408 1.00 0.00 C ATOM 620 O GLU A 45 -8.544 -3.382 10.521 1.00 0.00 O ATOM 621 CB GLU A 45 -9.407 -0.783 12.381 1.00 0.00 C ATOM 622 CG GLU A 45 -8.871 0.265 13.359 1.00 0.00 C ATOM 623 CD GLU A 45 -9.371 1.651 12.947 1.00 0.00 C ATOM 624 OE1 GLU A 45 -9.949 1.757 11.878 1.00 0.00 O ATOM 625 OE2 GLU A 45 -9.168 2.583 13.708 1.00 0.00 O ATOM 0 H GLU A 45 -8.432 0.889 10.810 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.454 -1.572 11.928 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.273 -0.390 11.849 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.740 -1.667 12.925 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.200 0.034 14.372 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.781 0.247 13.366 1.00 0.00 H new ATOM 632 N GLN A 46 -9.619 -1.799 9.442 1.00 0.00 N ATOM 633 CA GLN A 46 -10.152 -2.768 8.464 1.00 0.00 C ATOM 634 C GLN A 46 -9.034 -3.140 7.511 1.00 0.00 C ATOM 635 O GLN A 46 -8.753 -4.296 7.271 1.00 0.00 O ATOM 636 CB GLN A 46 -11.309 -2.139 7.687 1.00 0.00 C ATOM 637 CG GLN A 46 -12.460 -1.836 8.645 1.00 0.00 C ATOM 638 CD GLN A 46 -13.604 -2.824 8.401 1.00 0.00 C ATOM 639 OE1 GLN A 46 -13.906 -3.643 9.245 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.261 -2.779 7.273 1.00 0.00 N ATOM 0 H GLN A 46 -9.905 -0.831 9.294 1.00 0.00 H new ATOM 0 HA GLN A 46 -10.522 -3.656 8.977 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -10.978 -1.223 7.198 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -11.644 -2.816 6.901 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -12.117 -1.909 9.677 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.810 -0.814 8.497 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.009 -2.092 6.563 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.026 -3.431 7.102 1.00 0.00 H new ATOM 649 N ALA A 47 -8.387 -2.154 6.982 1.00 0.00 N ATOM 650 CA ALA A 47 -7.268 -2.413 6.055 1.00 0.00 C ATOM 651 C ALA A 47 -6.250 -3.310 6.752 1.00 0.00 C ATOM 652 O ALA A 47 -5.851 -4.337 6.240 1.00 0.00 O ATOM 653 CB ALA A 47 -6.610 -1.087 5.673 1.00 0.00 C ATOM 0 H ALA A 47 -8.588 -1.169 7.154 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.635 -2.904 5.154 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.783 -1.275 4.988 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.344 -0.443 5.188 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.234 -0.596 6.570 1.00 0.00 H new ATOM 659 N LYS A 48 -5.835 -2.931 7.928 1.00 0.00 N ATOM 660 CA LYS A 48 -4.851 -3.768 8.668 1.00 0.00 C ATOM 661 C LYS A 48 -5.448 -5.160 8.865 1.00 0.00 C ATOM 662 O LYS A 48 -4.852 -6.160 8.515 1.00 0.00 O ATOM 663 CB LYS A 48 -4.552 -3.143 10.031 1.00 0.00 C ATOM 664 CG LYS A 48 -3.232 -3.695 10.568 1.00 0.00 C ATOM 665 CD LYS A 48 -2.406 -2.551 11.158 1.00 0.00 C ATOM 666 CE LYS A 48 -0.991 -3.043 11.456 1.00 0.00 C ATOM 667 NZ LYS A 48 -0.225 -1.963 12.138 1.00 0.00 N ATOM 0 H LYS A 48 -6.133 -2.081 8.407 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.923 -3.833 8.101 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.495 -2.058 9.941 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.360 -3.362 10.728 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.424 -4.450 11.330 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.677 -4.184 9.767 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.372 -1.715 10.459 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.874 -2.184 12.071 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.028 -3.931 12.087 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.491 -3.330 10.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.739 -2.296 12.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.179 -1.127 11.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.699 -1.710 13.028 1.00 0.00 H new ATOM 681 N SER A 49 -6.628 -5.228 9.418 1.00 0.00 N ATOM 682 CA SER A 49 -7.276 -6.548 9.635 1.00 0.00 C ATOM 683 C SER A 49 -7.104 -7.405 8.379 1.00 0.00 C ATOM 684 O SER A 49 -6.794 -8.577 8.455 1.00 0.00 O ATOM 685 CB SER A 49 -8.767 -6.348 9.914 1.00 0.00 C ATOM 686 OG SER A 49 -9.399 -7.617 10.019 1.00 0.00 O ATOM 0 H SER A 49 -7.171 -4.423 9.729 1.00 0.00 H new ATOM 0 HA SER A 49 -6.813 -7.046 10.487 1.00 0.00 H new ATOM 0 HB2 SER A 49 -8.904 -5.783 10.836 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.224 -5.766 9.113 1.00 0.00 H new ATOM 0 HG SER A 49 -10.354 -7.493 10.199 1.00 0.00 H new ATOM 692 N PHE A 50 -7.297 -6.828 7.224 1.00 0.00 N ATOM 693 CA PHE A 50 -7.137 -7.610 5.967 1.00 0.00 C ATOM 694 C PHE A 50 -5.647 -7.808 5.696 1.00 0.00 C ATOM 695 O PHE A 50 -5.242 -8.747 5.040 1.00 0.00 O ATOM 696 CB PHE A 50 -7.774 -6.846 4.805 1.00 0.00 C ATOM 697 CG PHE A 50 -8.878 -7.678 4.197 1.00 0.00 C ATOM 698 CD1 PHE A 50 -9.901 -8.183 5.007 1.00 0.00 C ATOM 699 CD2 PHE A 50 -8.881 -7.941 2.821 1.00 0.00 C ATOM 700 CE1 PHE A 50 -10.926 -8.952 4.443 1.00 0.00 C ATOM 701 CE2 PHE A 50 -9.906 -8.711 2.257 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.929 -9.216 3.068 1.00 0.00 C ATOM 0 H PHE A 50 -7.558 -5.850 7.098 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.626 -8.579 6.068 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.173 -5.895 5.157 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.021 -6.616 4.051 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.900 -7.980 6.068 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -8.093 -7.550 2.195 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -11.715 -9.342 5.069 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -9.907 -8.915 1.196 1.00 0.00 H new ATOM 0 HZ PHE A 50 -11.720 -9.809 2.633 1.00 0.00 H new ATOM 712 N LEU A 51 -4.827 -6.926 6.200 1.00 0.00 N ATOM 713 CA LEU A 51 -3.368 -7.053 5.979 1.00 0.00 C ATOM 714 C LEU A 51 -2.874 -8.369 6.588 1.00 0.00 C ATOM 715 O LEU A 51 -2.586 -9.318 5.887 1.00 0.00 O ATOM 716 CB LEU A 51 -2.653 -5.880 6.648 1.00 0.00 C ATOM 717 CG LEU A 51 -2.037 -4.963 5.586 1.00 0.00 C ATOM 718 CD1 LEU A 51 -3.139 -4.192 4.860 1.00 0.00 C ATOM 719 CD2 LEU A 51 -1.100 -3.964 6.264 1.00 0.00 C ATOM 0 H LEU A 51 -5.112 -6.121 6.757 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.157 -7.047 4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.357 -5.317 7.261 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.875 -6.251 7.315 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.484 -5.570 4.869 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.693 -3.542 4.107 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.817 -4.895 4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.694 -3.588 5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.660 -3.310 5.512 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.663 -3.366 6.981 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.308 -4.503 6.784 1.00 0.00 H new ATOM 731 N GLY A 52 -2.771 -8.431 7.889 1.00 0.00 N ATOM 732 CA GLY A 52 -2.294 -9.681 8.540 1.00 0.00 C ATOM 733 C GLY A 52 -2.901 -9.810 9.940 1.00 0.00 C ATOM 734 O GLY A 52 -3.269 -10.886 10.367 1.00 0.00 O ATOM 0 H GLY A 52 -2.997 -7.668 8.527 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.571 -10.544 7.934 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.206 -9.673 8.606 1.00 0.00 H new TER 738 GLY A 52