USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 0 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 70 ASN : amide:sc= 1.96 K(o=2.5,f=-0.41!) USER MOD Set 1.2: A 72 THR OG1 : rot 180:sc= 0.544 USER MOD Set 2.1: A 33 LYS NZ :NH3+ 170:sc= 0.89 (180deg=0.445) USER MOD Set 2.2: A 64 THR OG1 : rot 84:sc= 0.441 USER MOD Set 3.1: A 27 TYR OH : rot 180:sc= 0.309 USER MOD Set 3.2: A 55 LYS NZ :NH3+ -119:sc= 0.434 (180deg=0) USER MOD Set 4.1: A 1 GLY N :NH3+ 169:sc= 1.44! (180deg=-0.28!) USER MOD Set 4.2: A 42 SER OG : rot -53:sc= 0.581 USER MOD Set 4.3: A 46 ASN : amide:sc= 3.19 K(o=5.2,f=-8.9!) USER MOD Single : A 7 SER OG : rot 73:sc= 1.16 USER MOD Single : A 23 SER OG : rot 107:sc= 0.725 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= -0.657! (180deg=-1.38) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0.0921 USER MOD Single : A 49 HIS : no HD1:sc=-0.000518 X(o=-0.00052,f=-0.00052) USER MOD Single : A 53 ASN : amide:sc=-0.00322 X(o=-0.0032,f=-0.011) USER MOD Single : A 54 ASN : amide:sc= -2.64! C(o=-2.6!,f=-8.6!) USER MOD Single : A 56 GLN : amide:sc= 0.307 K(o=0.31,f=-3.6) USER MOD Single : A 61 ASN : amide:sc= 0.00544 K(o=0.0054,f=-1.1) USER MOD Single : A 66 LYS NZ :NH3+ -179:sc= 2.44 (180deg=2.38) USER MOD Single : A 68 ASN : amide:sc= -0.0203 X(o=-0.02,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.494 0.791 -3.376 1.00 55.54 N ATOM 2 CA GLY A 1 2.109 0.379 -3.194 1.00 54.21 C ATOM 3 C GLY A 1 1.745 -0.708 -4.176 1.00 33.12 C ATOM 4 O GLY A 1 0.621 -0.747 -4.695 1.00 51.14 O ATOM 0 H1 GLY A 1 3.673 1.657 -2.829 1.00 55.54 H new ATOM 0 H2 GLY A 1 4.127 0.035 -3.046 1.00 55.54 H new ATOM 0 H3 GLY A 1 3.672 0.976 -4.384 1.00 55.54 H new ATOM 0 HA2 GLY A 1 1.961 0.021 -2.175 1.00 54.21 H new ATOM 0 HA3 GLY A 1 1.448 1.235 -3.330 1.00 54.21 H new ATOM 5 N CYS A 2 2.690 -1.553 -4.474 1.00 62.01 N ATOM 6 CA CYS A 2 2.506 -2.621 -5.393 1.00 50.23 C ATOM 7 C CYS A 2 2.312 -3.927 -4.653 1.00 61.33 C ATOM 8 O CYS A 2 3.233 -4.489 -4.084 1.00 54.53 O ATOM 9 CB CYS A 2 3.649 -2.648 -6.394 1.00 13.23 C ATOM 10 SG CYS A 2 3.562 -1.251 -7.583 1.00 23.45 S ATOM 0 H CYS A 2 3.627 -1.511 -4.072 1.00 62.01 H new ATOM 0 HA CYS A 2 1.594 -2.465 -5.970 1.00 50.23 H new ATOM 0 HB2 CYS A 2 4.598 -2.610 -5.860 1.00 13.23 H new ATOM 0 HB3 CYS A 2 3.629 -3.591 -6.941 1.00 13.23 H new ATOM 11 N PHE A 3 1.078 -4.376 -4.668 1.00 41.53 N ATOM 12 CA PHE A 3 0.629 -5.496 -3.877 1.00 1.21 C ATOM 13 C PHE A 3 0.951 -6.898 -4.414 1.00 24.15 C ATOM 14 O PHE A 3 1.307 -7.761 -3.636 1.00 30.11 O ATOM 15 CB PHE A 3 -0.864 -5.349 -3.523 1.00 0.31 C ATOM 16 CG PHE A 3 -1.774 -5.163 -4.722 1.00 65.14 C ATOM 17 CD1 PHE A 3 -2.028 -3.893 -5.232 1.00 70.53 C ATOM 18 CD2 PHE A 3 -2.368 -6.254 -5.337 1.00 23.42 C ATOM 19 CE1 PHE A 3 -2.852 -3.725 -6.327 1.00 71.45 C ATOM 20 CE2 PHE A 3 -3.192 -6.088 -6.431 1.00 22.41 C ATOM 21 CZ PHE A 3 -3.433 -4.824 -6.928 1.00 15.13 C ATOM 0 H PHE A 3 0.344 -3.963 -5.243 1.00 41.53 H new ATOM 0 HA PHE A 3 1.235 -5.440 -2.973 1.00 1.21 H new ATOM 0 HB2 PHE A 3 -1.184 -6.234 -2.973 1.00 0.31 H new ATOM 0 HB3 PHE A 3 -0.985 -4.497 -2.854 1.00 0.31 H new ATOM 0 HD1 PHE A 3 -1.576 -3.030 -4.766 1.00 70.53 H new ATOM 0 HD2 PHE A 3 -2.183 -7.247 -4.955 1.00 23.42 H new ATOM 0 HE1 PHE A 3 -3.042 -2.734 -6.713 1.00 71.45 H new ATOM 0 HE2 PHE A 3 -3.648 -6.948 -6.898 1.00 22.41 H new ATOM 0 HZ PHE A 3 -4.075 -4.694 -7.786 1.00 15.13 H new ATOM 22 N GLU A 4 0.851 -7.101 -5.711 1.00 11.44 N ATOM 23 CA GLU A 4 0.961 -8.437 -6.309 1.00 62.44 C ATOM 24 C GLU A 4 2.212 -9.228 -5.989 1.00 34.30 C ATOM 25 O GLU A 4 2.105 -10.215 -5.290 1.00 30.35 O ATOM 26 CB GLU A 4 0.648 -8.434 -7.804 1.00 2.04 C ATOM 27 CG GLU A 4 -0.841 -8.571 -8.101 1.00 1.41 C ATOM 28 CD GLU A 4 -1.339 -9.998 -7.876 1.00 62.13 C ATOM 29 OE1 GLU A 4 -0.938 -10.644 -6.887 1.00 73.11 O ATOM 30 OE2 GLU A 4 -2.036 -10.539 -8.766 1.00 35.41 O ATOM 0 H GLU A 4 0.692 -6.355 -6.388 1.00 11.44 H new ATOM 0 HA GLU A 4 0.179 -8.995 -5.794 1.00 62.44 H new ATOM 0 HB2 GLU A 4 1.017 -7.508 -8.245 1.00 2.04 H new ATOM 0 HB3 GLU A 4 1.185 -9.252 -8.284 1.00 2.04 H new ATOM 0 HG2 GLU A 4 -1.402 -7.886 -7.465 1.00 1.41 H new ATOM 0 HG3 GLU A 4 -1.034 -8.278 -9.133 1.00 1.41 H new ATOM 31 N ASP A 5 3.399 -8.779 -6.396 1.00 75.30 N ATOM 32 CA ASP A 5 4.601 -9.626 -6.180 1.00 41.14 C ATOM 33 C ASP A 5 4.944 -9.640 -4.707 1.00 52.30 C ATOM 34 O ASP A 5 5.417 -10.636 -4.182 1.00 2.22 O ATOM 35 CB ASP A 5 5.794 -9.205 -7.047 1.00 21.50 C ATOM 36 CG ASP A 5 6.791 -10.352 -7.320 1.00 40.22 C ATOM 37 OD1 ASP A 5 7.705 -10.583 -6.520 1.00 1.21 O ATOM 38 OD2 ASP A 5 6.661 -11.025 -8.392 1.00 24.15 O ATOM 0 H ASP A 5 3.566 -7.883 -6.855 1.00 75.30 H new ATOM 0 HA ASP A 5 4.363 -10.640 -6.500 1.00 41.14 H new ATOM 0 HB2 ASP A 5 5.425 -8.821 -7.998 1.00 21.50 H new ATOM 0 HB3 ASP A 5 6.320 -8.386 -6.555 1.00 21.50 H new ATOM 39 N TRP A 6 4.584 -8.545 -4.019 1.00 74.31 N ATOM 40 CA TRP A 6 4.706 -8.456 -2.575 1.00 15.53 C ATOM 41 C TRP A 6 3.822 -9.553 -1.889 1.00 70.05 C ATOM 42 O TRP A 6 4.187 -10.126 -0.868 1.00 32.22 O ATOM 43 CB TRP A 6 4.349 -7.003 -2.138 1.00 72.11 C ATOM 44 CG TRP A 6 4.144 -6.745 -0.656 1.00 31.01 C ATOM 45 CD1 TRP A 6 4.729 -7.390 0.397 1.00 14.41 C ATOM 46 CD2 TRP A 6 3.322 -5.720 -0.079 1.00 62.23 C ATOM 47 NE1 TRP A 6 4.294 -6.859 1.582 1.00 63.12 N ATOM 48 CE2 TRP A 6 3.436 -5.829 1.320 1.00 32.22 C ATOM 49 CE3 TRP A 6 2.494 -4.728 -0.610 1.00 54.12 C ATOM 50 CZ2 TRP A 6 2.752 -4.985 2.192 1.00 44.15 C ATOM 51 CZ3 TRP A 6 1.819 -3.890 0.254 1.00 30.03 C ATOM 52 CH2 TRP A 6 1.951 -4.024 1.640 1.00 12.12 C ATOM 0 H TRP A 6 4.203 -7.706 -4.456 1.00 74.31 H new ATOM 0 HA TRP A 6 5.728 -8.655 -2.253 1.00 15.53 H new ATOM 0 HB2 TRP A 6 5.143 -6.343 -2.487 1.00 72.11 H new ATOM 0 HB3 TRP A 6 3.438 -6.710 -2.659 1.00 72.11 H new ATOM 0 HD1 TRP A 6 5.434 -8.203 0.307 1.00 14.41 H new ATOM 0 HE1 TRP A 6 4.567 -7.181 2.511 1.00 63.12 H new ATOM 0 HE3 TRP A 6 2.384 -4.619 -1.679 1.00 54.12 H new ATOM 0 HZ2 TRP A 6 2.851 -5.086 3.263 1.00 44.15 H new ATOM 0 HZ3 TRP A 6 1.178 -3.118 -0.146 1.00 30.03 H new ATOM 0 HH2 TRP A 6 1.408 -3.353 2.289 1.00 12.12 H new ATOM 53 N SER A 7 2.699 -9.852 -2.477 1.00 32.42 N ATOM 54 CA SER A 7 1.829 -10.889 -1.976 1.00 23.11 C ATOM 55 C SER A 7 2.237 -12.282 -2.457 1.00 11.03 C ATOM 56 O SER A 7 1.798 -13.272 -1.890 1.00 61.00 O ATOM 57 CB SER A 7 0.384 -10.628 -2.341 1.00 71.23 C ATOM 58 OG SER A 7 -0.042 -9.366 -1.851 1.00 10.42 O ATOM 0 H SER A 7 2.357 -9.386 -3.317 1.00 32.42 H new ATOM 0 HA SER A 7 1.932 -10.865 -0.891 1.00 23.11 H new ATOM 0 HB2 SER A 7 0.267 -10.660 -3.424 1.00 71.23 H new ATOM 0 HB3 SER A 7 -0.247 -11.415 -1.928 1.00 71.23 H new ATOM 0 HG SER A 7 0.360 -8.653 -2.390 1.00 10.42 H new ATOM 59 N ARG A 8 3.082 -12.367 -3.490 1.00 33.23 N ATOM 60 CA ARG A 8 3.394 -13.657 -4.161 1.00 14.24 C ATOM 61 C ARG A 8 4.190 -14.663 -3.326 1.00 52.14 C ATOM 62 O ARG A 8 4.599 -15.703 -3.835 1.00 72.25 O ATOM 63 CB ARG A 8 3.997 -13.460 -5.561 1.00 42.34 C ATOM 64 CG ARG A 8 3.056 -12.720 -6.511 1.00 44.51 C ATOM 65 CD ARG A 8 1.723 -13.436 -6.707 1.00 32.44 C ATOM 66 NE ARG A 8 0.793 -12.678 -7.576 1.00 14.03 N ATOM 67 CZ ARG A 8 0.695 -12.831 -8.895 1.00 14.02 C ATOM 68 NH1 ARG A 8 1.629 -13.460 -9.540 1.00 0.53 N ATOM 69 NH2 ARG A 8 -0.268 -12.264 -9.571 1.00 3.31 N ATOM 0 H ARG A 8 3.568 -11.563 -3.888 1.00 33.23 H new ATOM 0 HA ARG A 8 2.418 -14.127 -4.280 1.00 14.24 H new ATOM 0 HB2 ARG A 8 4.930 -12.904 -5.475 1.00 42.34 H new ATOM 0 HB3 ARG A 8 4.244 -14.433 -5.986 1.00 42.34 H new ATOM 0 HG2 ARG A 8 2.871 -11.718 -6.123 1.00 44.51 H new ATOM 0 HG3 ARG A 8 3.544 -12.602 -7.478 1.00 44.51 H new ATOM 0 HD2 ARG A 8 1.903 -14.419 -7.143 1.00 32.44 H new ATOM 0 HD3 ARG A 8 1.256 -13.599 -5.736 1.00 32.44 H new ATOM 0 HE ARG A 8 0.185 -11.990 -7.132 1.00 14.03 H new ATOM 0 HH11 ARG A 8 2.433 -13.834 -9.036 1.00 0.53 H new ATOM 0 HH12 ARG A 8 1.559 -13.580 -10.550 1.00 0.53 H new ATOM 0 HH21 ARG A 8 -0.962 -11.692 -9.089 1.00 3.31 H new ATOM 0 HH22 ARG A 8 -0.326 -12.393 -10.581 1.00 3.31 H new ATOM 70 N CYS A 9 4.358 -14.375 -2.061 1.00 61.21 N ATOM 71 CA CYS A 9 4.936 -15.316 -1.129 1.00 63.20 C ATOM 72 C CYS A 9 3.812 -16.136 -0.520 1.00 65.44 C ATOM 73 O CYS A 9 4.038 -17.126 0.170 1.00 70.21 O ATOM 74 CB CYS A 9 5.741 -14.611 -0.028 1.00 3.12 C ATOM 75 SG CYS A 9 7.403 -14.016 -0.514 1.00 41.51 S ATOM 0 H CYS A 9 4.098 -13.481 -1.645 1.00 61.21 H new ATOM 0 HA CYS A 9 5.633 -15.961 -1.664 1.00 63.20 H new ATOM 0 HB2 CYS A 9 5.162 -13.760 0.331 1.00 3.12 H new ATOM 0 HB3 CYS A 9 5.853 -15.298 0.811 1.00 3.12 H new ATOM 144 N TRP A 21 4.738 -12.589 -12.427 1.00 65.41 N ATOM 145 CA TRP A 21 5.056 -12.036 -11.097 1.00 43.14 C ATOM 146 C TRP A 21 5.138 -13.170 -10.061 1.00 21.10 C ATOM 147 O TRP A 21 4.255 -13.415 -9.266 1.00 52.22 O ATOM 148 CB TRP A 21 4.119 -10.863 -10.651 1.00 3.03 C ATOM 149 CG TRP A 21 4.046 -9.740 -11.669 1.00 2.31 C ATOM 150 CD1 TRP A 21 4.922 -8.670 -11.844 1.00 51.54 C ATOM 151 CD2 TRP A 21 3.028 -9.590 -12.667 1.00 55.55 C ATOM 152 NE1 TRP A 21 4.493 -7.909 -12.912 1.00 30.11 N ATOM 153 CE2 TRP A 21 3.339 -8.458 -13.429 1.00 72.20 C ATOM 154 CE3 TRP A 21 1.881 -10.322 -12.994 1.00 25.12 C ATOM 155 CZ2 TRP A 21 2.542 -8.048 -14.506 1.00 54.51 C ATOM 156 CZ3 TRP A 21 1.099 -9.909 -14.049 1.00 23.40 C ATOM 157 CH2 TRP A 21 1.434 -8.786 -14.795 1.00 44.44 C ATOM 0 HA TRP A 21 6.037 -11.567 -11.170 1.00 43.14 H new ATOM 0 HB2 TRP A 21 3.116 -11.253 -10.477 1.00 3.03 H new ATOM 0 HB3 TRP A 21 4.475 -10.462 -9.702 1.00 3.03 H new ATOM 0 HD1 TRP A 21 5.795 -8.469 -11.241 1.00 51.54 H new ATOM 0 HE1 TRP A 21 4.957 -7.072 -13.264 1.00 30.11 H new ATOM 0 HE3 TRP A 21 1.613 -11.200 -12.426 1.00 25.12 H new ATOM 0 HZ2 TRP A 21 2.798 -7.175 -15.088 1.00 54.51 H new ATOM 0 HZ3 TRP A 21 0.210 -10.468 -14.301 1.00 23.40 H new ATOM 0 HH2 TRP A 21 0.803 -8.492 -15.621 1.00 44.44 H new ATOM 158 N ARG A 22 6.153 -13.947 -10.227 1.00 12.52 N ATOM 159 CA ARG A 22 6.508 -15.065 -9.349 1.00 2.31 C ATOM 160 C ARG A 22 7.939 -14.821 -8.969 1.00 33.53 C ATOM 161 O ARG A 22 8.626 -15.658 -8.368 1.00 3.31 O ATOM 162 CB ARG A 22 6.350 -16.416 -10.074 1.00 71.53 C ATOM 163 CG ARG A 22 4.930 -16.691 -10.560 1.00 24.32 C ATOM 164 CD ARG A 22 3.938 -16.799 -9.404 1.00 5.12 C ATOM 165 NE ARG A 22 2.547 -16.767 -9.882 1.00 32.24 N ATOM 166 CZ ARG A 22 1.454 -16.813 -9.098 1.00 33.32 C ATOM 167 NH1 ARG A 22 1.545 -17.200 -7.813 1.00 24.13 N ATOM 168 NH2 ARG A 22 0.272 -16.503 -9.610 1.00 41.25 N ATOM 0 H ARG A 22 6.802 -13.835 -11.006 1.00 12.52 H new ATOM 0 HA ARG A 22 5.857 -15.118 -8.476 1.00 2.31 H new ATOM 0 HB2 ARG A 22 7.028 -16.441 -10.927 1.00 71.53 H new ATOM 0 HB3 ARG A 22 6.655 -17.217 -9.401 1.00 71.53 H new ATOM 0 HG2 ARG A 22 4.617 -15.893 -11.233 1.00 24.32 H new ATOM 0 HG3 ARG A 22 4.917 -17.616 -11.136 1.00 24.32 H new ATOM 0 HD2 ARG A 22 4.115 -17.725 -8.857 1.00 5.12 H new ATOM 0 HD3 ARG A 22 4.102 -15.979 -8.704 1.00 5.12 H new ATOM 0 HE ARG A 22 2.399 -16.705 -10.889 1.00 32.24 H new ATOM 0 HH11 ARG A 22 2.450 -17.463 -7.422 1.00 24.13 H new ATOM 0 HH12 ARG A 22 0.709 -17.231 -7.229 1.00 24.13 H new ATOM 0 HH21 ARG A 22 0.196 -16.232 -10.591 1.00 41.25 H new ATOM 0 HH22 ARG A 22 -0.562 -16.535 -9.024 1.00 41.25 H new ATOM 169 N SER A 23 8.338 -13.631 -9.366 1.00 50.55 N ATOM 170 CA SER A 23 9.649 -13.070 -9.370 1.00 34.12 C ATOM 171 C SER A 23 10.337 -13.105 -8.018 1.00 72.42 C ATOM 172 O SER A 23 11.555 -12.926 -7.948 1.00 2.23 O ATOM 173 CB SER A 23 9.472 -11.642 -9.804 1.00 61.30 C ATOM 174 OG SER A 23 8.205 -11.496 -10.459 1.00 62.13 O ATOM 0 H SER A 23 7.660 -12.964 -9.735 1.00 50.55 H new ATOM 0 HA SER A 23 10.288 -13.654 -10.032 1.00 34.12 H new ATOM 0 HB2 SER A 23 9.526 -10.979 -8.941 1.00 61.30 H new ATOM 0 HB3 SER A 23 10.278 -11.353 -10.479 1.00 61.30 H new ATOM 0 HG SER A 23 7.587 -11.012 -9.872 1.00 62.13 H new ATOM 175 N CYS A 24 9.597 -13.297 -6.965 1.00 23.34 N ATOM 176 CA CYS A 24 10.223 -13.362 -5.706 1.00 55.44 C ATOM 177 C CYS A 24 10.675 -14.800 -5.300 1.00 52.32 C ATOM 178 O CYS A 24 11.612 -15.348 -5.906 1.00 33.53 O ATOM 179 CB CYS A 24 9.409 -12.658 -4.646 1.00 74.31 C ATOM 180 SG CYS A 24 10.236 -12.589 -3.055 1.00 22.13 S ATOM 0 H CYS A 24 8.583 -13.407 -6.965 1.00 23.34 H new ATOM 0 HA CYS A 24 11.159 -12.811 -5.797 1.00 55.44 H new ATOM 0 HB2 CYS A 24 9.189 -11.644 -4.979 1.00 74.31 H new ATOM 0 HB3 CYS A 24 8.454 -13.170 -4.530 1.00 74.31 H new ATOM 181 N ASP A 25 9.959 -15.445 -4.357 1.00 52.03 N ATOM 182 CA ASP A 25 10.404 -16.733 -3.760 1.00 52.11 C ATOM 183 C ASP A 25 10.645 -17.846 -4.780 1.00 24.33 C ATOM 184 O ASP A 25 11.647 -18.586 -4.684 1.00 42.12 O ATOM 185 CB ASP A 25 9.446 -17.219 -2.654 1.00 52.03 C ATOM 186 CG ASP A 25 9.965 -18.480 -1.975 1.00 13.43 C ATOM 187 OD1 ASP A 25 10.814 -18.380 -1.066 1.00 64.01 O ATOM 188 OD2 ASP A 25 9.610 -19.599 -2.389 1.00 32.54 O ATOM 0 H ASP A 25 9.072 -15.101 -3.989 1.00 52.03 H new ATOM 0 HA ASP A 25 11.373 -16.508 -3.314 1.00 52.11 H new ATOM 0 HB2 ASP A 25 9.318 -16.432 -1.911 1.00 52.03 H new ATOM 0 HB3 ASP A 25 8.463 -17.415 -3.083 1.00 52.03 H new ATOM 189 N SER A 26 9.774 -17.941 -5.761 1.00 51.34 N ATOM 190 CA SER A 26 9.857 -18.980 -6.773 1.00 53.24 C ATOM 191 C SER A 26 11.037 -18.714 -7.730 1.00 11.12 C ATOM 192 O SER A 26 11.828 -19.610 -8.034 1.00 34.10 O ATOM 193 CB SER A 26 8.520 -19.054 -7.537 1.00 53.21 C ATOM 194 OG SER A 26 8.502 -20.095 -8.491 1.00 64.50 O ATOM 0 H SER A 26 8.988 -17.303 -5.882 1.00 51.34 H new ATOM 0 HA SER A 26 10.039 -19.941 -6.293 1.00 53.24 H new ATOM 0 HB2 SER A 26 7.706 -19.202 -6.827 1.00 53.21 H new ATOM 0 HB3 SER A 26 8.338 -18.103 -8.037 1.00 53.21 H new ATOM 0 HG SER A 26 7.636 -20.104 -8.949 1.00 64.50 H new ATOM 195 N TYR A 27 11.174 -17.479 -8.143 1.00 44.12 N ATOM 196 CA TYR A 27 12.219 -17.066 -9.066 1.00 2.14 C ATOM 197 C TYR A 27 13.592 -17.165 -8.405 1.00 73.33 C ATOM 198 O TYR A 27 14.554 -17.611 -9.031 1.00 31.21 O ATOM 199 CB TYR A 27 11.899 -15.658 -9.532 1.00 70.23 C ATOM 200 CG TYR A 27 12.902 -14.947 -10.427 1.00 23.13 C ATOM 201 CD1 TYR A 27 13.940 -14.227 -9.872 1.00 32.40 C ATOM 202 CD2 TYR A 27 12.772 -14.936 -11.815 1.00 75.31 C ATOM 203 CE1 TYR A 27 14.815 -13.533 -10.642 1.00 4.41 C ATOM 204 CE2 TYR A 27 13.676 -14.235 -12.608 1.00 64.02 C ATOM 205 CZ TYR A 27 14.695 -13.533 -12.003 1.00 44.31 C ATOM 206 OH TYR A 27 15.603 -12.808 -12.759 1.00 0.43 O ATOM 0 H TYR A 27 10.560 -16.719 -7.849 1.00 44.12 H new ATOM 0 HA TYR A 27 12.254 -17.726 -9.933 1.00 2.14 H new ATOM 0 HB2 TYR A 27 10.947 -15.692 -10.062 1.00 70.23 H new ATOM 0 HB3 TYR A 27 11.749 -15.041 -8.646 1.00 70.23 H new ATOM 0 HD1 TYR A 27 14.059 -14.216 -8.799 1.00 32.40 H new ATOM 0 HD2 TYR A 27 11.961 -15.477 -12.280 1.00 75.31 H new ATOM 0 HE1 TYR A 27 15.614 -12.976 -10.175 1.00 4.41 H new ATOM 0 HE2 TYR A 27 13.580 -14.241 -13.684 1.00 64.02 H new ATOM 0 HH TYR A 27 15.389 -12.906 -13.710 1.00 0.43 H new ATOM 207 N CYS A 28 13.681 -16.786 -7.135 1.00 12.22 N ATOM 208 CA CYS A 28 14.906 -16.896 -6.394 1.00 51.12 C ATOM 209 C CYS A 28 15.404 -18.350 -6.334 1.00 13.42 C ATOM 210 O CYS A 28 16.604 -18.577 -6.299 1.00 20.41 O ATOM 211 CB CYS A 28 14.758 -16.286 -4.994 1.00 63.13 C ATOM 212 SG CYS A 28 14.479 -14.487 -4.987 1.00 13.30 S ATOM 0 H CYS A 28 12.903 -16.397 -6.603 1.00 12.22 H new ATOM 0 HA CYS A 28 15.667 -16.323 -6.924 1.00 51.12 H new ATOM 0 HB2 CYS A 28 13.927 -16.773 -4.484 1.00 63.13 H new ATOM 0 HB3 CYS A 28 15.657 -16.505 -4.418 1.00 63.13 H new ATOM 213 N LYS A 29 14.475 -19.322 -6.385 1.00 42.33 N ATOM 214 CA LYS A 29 14.821 -20.754 -6.376 1.00 54.42 C ATOM 215 C LYS A 29 15.578 -21.121 -7.632 1.00 42.24 C ATOM 216 O LYS A 29 16.655 -21.684 -7.592 1.00 12.24 O ATOM 217 CB LYS A 29 13.548 -21.608 -6.385 1.00 14.31 C ATOM 218 CG LYS A 29 12.648 -21.469 -5.197 1.00 34.51 C ATOM 219 CD LYS A 29 13.306 -21.960 -3.944 1.00 22.20 C ATOM 220 CE LYS A 29 12.360 -21.829 -2.779 1.00 31.02 C ATOM 221 NZ LYS A 29 12.123 -20.422 -2.462 1.00 52.14 N ATOM 0 H LYS A 29 13.473 -19.139 -6.433 1.00 42.33 H new ATOM 0 HA LYS A 29 15.419 -20.936 -5.483 1.00 54.42 H new ATOM 0 HB2 LYS A 29 12.976 -21.360 -7.279 1.00 14.31 H new ATOM 0 HB3 LYS A 29 13.839 -22.655 -6.473 1.00 14.31 H new ATOM 0 HG2 LYS A 29 12.366 -20.423 -5.074 1.00 34.51 H new ATOM 0 HG3 LYS A 29 11.729 -22.029 -5.369 1.00 34.51 H new ATOM 0 HD2 LYS A 29 13.605 -23.001 -4.065 1.00 22.20 H new ATOM 0 HD3 LYS A 29 14.214 -21.388 -3.752 1.00 22.20 H new ATOM 0 HE2 LYS A 29 11.415 -22.318 -3.015 1.00 31.02 H new ATOM 0 HE3 LYS A 29 12.774 -22.338 -1.909 1.00 31.02 H new ATOM 0 HZ1 LYS A 29 11.236 -20.331 -1.927 1.00 52.14 H new ATOM 0 HZ2 LYS A 29 12.911 -20.057 -1.890 1.00 52.14 H new ATOM 0 HZ3 LYS A 29 12.053 -19.875 -3.343 1.00 52.14 H new ATOM 222 N VAL A 30 14.990 -20.788 -8.738 1.00 74.41 N ATOM 223 CA VAL A 30 15.441 -21.152 -9.998 1.00 42.12 C ATOM 224 C VAL A 30 16.651 -20.322 -10.443 1.00 63.10 C ATOM 225 O VAL A 30 17.666 -20.864 -10.942 1.00 35.13 O ATOM 226 CB VAL A 30 14.267 -20.931 -10.955 1.00 53.21 C ATOM 227 CG1 VAL A 30 14.681 -21.156 -12.335 1.00 73.51 C ATOM 228 CG2 VAL A 30 13.086 -21.815 -10.587 1.00 72.22 C ATOM 0 H VAL A 30 14.140 -20.225 -8.762 1.00 74.41 H new ATOM 0 HA VAL A 30 15.773 -22.190 -9.990 1.00 42.12 H new ATOM 0 HB VAL A 30 13.944 -19.894 -10.862 1.00 53.21 H new ATOM 0 HG11 VAL A 30 13.833 -20.994 -13.000 1.00 73.51 H new ATOM 0 HG12 VAL A 30 15.482 -20.463 -12.592 1.00 73.51 H new ATOM 0 HG13 VAL A 30 15.038 -22.180 -12.445 1.00 73.51 H new ATOM 0 HG21 VAL A 30 12.267 -21.637 -11.284 1.00 72.22 H new ATOM 0 HG22 VAL A 30 13.385 -22.862 -10.639 1.00 72.22 H new ATOM 0 HG23 VAL A 30 12.758 -21.581 -9.574 1.00 72.22 H new ATOM 229 N CYS A 31 16.553 -19.044 -10.254 1.00 61.21 N ATOM 230 CA CYS A 31 17.522 -18.135 -10.762 1.00 53.15 C ATOM 231 C CYS A 31 18.772 -18.027 -9.897 1.00 72.13 C ATOM 232 O CYS A 31 19.841 -18.454 -10.312 1.00 73.03 O ATOM 233 CB CYS A 31 16.849 -16.800 -11.063 1.00 40.44 C ATOM 234 SG CYS A 31 15.406 -16.990 -12.168 1.00 22.32 S ATOM 0 H CYS A 31 15.792 -18.602 -9.739 1.00 61.21 H new ATOM 0 HA CYS A 31 17.912 -18.531 -11.700 1.00 53.15 H new ATOM 0 HB2 CYS A 31 16.531 -16.336 -10.129 1.00 40.44 H new ATOM 0 HB3 CYS A 31 17.571 -16.126 -11.524 1.00 40.44 H new ATOM 235 N PHE A 32 18.635 -17.554 -8.688 1.00 12.43 N ATOM 236 CA PHE A 32 19.791 -17.337 -7.815 1.00 23.54 C ATOM 237 C PHE A 32 20.034 -18.539 -6.921 1.00 40.20 C ATOM 238 O PHE A 32 20.922 -18.523 -6.058 1.00 30.53 O ATOM 239 CB PHE A 32 19.574 -16.115 -6.956 1.00 63.14 C ATOM 240 CG PHE A 32 19.435 -14.837 -7.714 1.00 21.24 C ATOM 241 CD1 PHE A 32 18.204 -14.417 -8.175 1.00 71.05 C ATOM 242 CD2 PHE A 32 20.537 -14.035 -7.933 1.00 23.42 C ATOM 243 CE1 PHE A 32 18.083 -13.219 -8.843 1.00 41.01 C ATOM 244 CE2 PHE A 32 20.418 -12.843 -8.606 1.00 63.52 C ATOM 245 CZ PHE A 32 19.189 -12.434 -9.062 1.00 32.21 C ATOM 0 H PHE A 32 17.738 -17.306 -8.271 1.00 12.43 H new ATOM 0 HA PHE A 32 20.664 -17.189 -8.450 1.00 23.54 H new ATOM 0 HB2 PHE A 32 18.677 -16.265 -6.355 1.00 63.14 H new ATOM 0 HB3 PHE A 32 20.410 -16.022 -6.263 1.00 63.14 H new ATOM 0 HD1 PHE A 32 17.331 -15.031 -8.011 1.00 71.05 H new ATOM 0 HD2 PHE A 32 21.505 -14.348 -7.571 1.00 23.42 H new ATOM 0 HE1 PHE A 32 17.115 -12.895 -9.196 1.00 41.01 H new ATOM 0 HE2 PHE A 32 21.290 -12.229 -8.776 1.00 63.52 H new ATOM 0 HZ PHE A 32 19.092 -11.498 -9.591 1.00 32.21 H new ATOM 246 N LYS A 33 19.242 -19.571 -7.163 1.00 74.24 N ATOM 247 CA LYS A 33 19.230 -20.829 -6.423 1.00 44.45 C ATOM 248 C LYS A 33 19.260 -20.587 -4.917 1.00 61.51 C ATOM 249 O LYS A 33 19.919 -21.291 -4.146 1.00 30.20 O ATOM 250 CB LYS A 33 20.329 -21.717 -6.985 1.00 54.21 C ATOM 251 CG LYS A 33 20.103 -21.858 -8.491 1.00 50.44 C ATOM 252 CD LYS A 33 21.216 -22.537 -9.235 1.00 52.14 C ATOM 253 CE LYS A 33 21.022 -22.338 -10.742 1.00 21.44 C ATOM 254 NZ LYS A 33 20.963 -20.885 -11.117 1.00 75.14 N ATOM 0 H LYS A 33 18.555 -19.556 -7.917 1.00 74.24 H new ATOM 0 HA LYS A 33 18.295 -21.373 -6.561 1.00 44.45 H new ATOM 0 HB2 LYS A 33 21.309 -21.282 -6.786 1.00 54.21 H new ATOM 0 HB3 LYS A 33 20.311 -22.695 -6.504 1.00 54.21 H new ATOM 0 HG2 LYS A 33 19.182 -22.417 -8.655 1.00 50.44 H new ATOM 0 HG3 LYS A 33 19.954 -20.865 -8.916 1.00 50.44 H new ATOM 0 HD2 LYS A 33 22.177 -22.128 -8.925 1.00 52.14 H new ATOM 0 HD3 LYS A 33 21.230 -23.601 -8.997 1.00 52.14 H new ATOM 0 HE2 LYS A 33 21.840 -22.818 -11.279 1.00 21.44 H new ATOM 0 HE3 LYS A 33 20.102 -22.831 -11.057 1.00 21.44 H new ATOM 0 HZ1 LYS A 33 21.002 -20.792 -12.152 1.00 75.14 H new ATOM 0 HZ2 LYS A 33 20.076 -20.471 -10.765 1.00 75.14 H new ATOM 0 HZ3 LYS A 33 21.770 -20.384 -10.694 1.00 75.14 H new ATOM 255 N ALA A 34 18.467 -19.591 -4.543 1.00 14.30 N ATOM 256 CA ALA A 34 18.292 -19.097 -3.201 1.00 23.33 C ATOM 257 C ALA A 34 17.372 -19.988 -2.415 1.00 23.43 C ATOM 258 O ALA A 34 16.735 -20.886 -2.974 1.00 23.20 O ATOM 259 CB ALA A 34 17.699 -17.706 -3.276 1.00 4.12 C ATOM 0 H ALA A 34 17.897 -19.081 -5.218 1.00 14.30 H new ATOM 0 HA ALA A 34 19.259 -19.078 -2.699 1.00 23.33 H new ATOM 0 HB1 ALA A 34 17.559 -17.315 -2.268 1.00 4.12 H new ATOM 0 HB2 ALA A 34 18.374 -17.052 -3.828 1.00 4.12 H new ATOM 0 HB3 ALA A 34 16.736 -17.748 -3.786 1.00 4.12 H new ATOM 260 N ASP A 35 17.280 -19.735 -1.131 1.00 3.05 N ATOM 261 CA ASP A 35 16.458 -20.533 -0.288 1.00 64.05 C ATOM 262 C ASP A 35 15.082 -19.967 -0.307 1.00 72.02 C ATOM 263 O ASP A 35 14.120 -20.658 -0.591 1.00 42.45 O ATOM 264 CB ASP A 35 17.010 -20.639 1.135 1.00 43.44 C ATOM 265 CG ASP A 35 16.109 -21.460 2.037 1.00 14.12 C ATOM 266 OD1 ASP A 35 15.982 -22.683 1.832 1.00 4.13 O ATOM 267 OD2 ASP A 35 15.468 -20.881 2.918 1.00 53.10 O ATOM 0 H ASP A 35 17.771 -18.977 -0.657 1.00 3.05 H new ATOM 0 HA ASP A 35 16.442 -21.554 -0.668 1.00 64.05 H new ATOM 0 HB2 ASP A 35 18.002 -21.091 1.106 1.00 43.44 H new ATOM 0 HB3 ASP A 35 17.127 -19.639 1.553 1.00 43.44 H new ATOM 268 N ARG A 36 14.986 -18.665 -0.102 1.00 4.23 N ATOM 269 CA ARG A 36 13.678 -18.019 -0.062 1.00 44.31 C ATOM 270 C ARG A 36 13.742 -16.729 -0.803 1.00 14.03 C ATOM 271 O ARG A 36 14.813 -16.328 -1.303 1.00 30.23 O ATOM 272 CB ARG A 36 13.195 -17.697 1.381 1.00 64.51 C ATOM 273 CG ARG A 36 13.193 -18.842 2.351 1.00 72.44 C ATOM 274 CD ARG A 36 12.291 -19.981 1.922 1.00 31.14 C ATOM 275 NE ARG A 36 12.955 -21.244 2.208 1.00 72.41 N ATOM 276 CZ ARG A 36 12.517 -22.455 1.942 1.00 51.31 C ATOM 277 NH1 ARG A 36 11.239 -22.653 1.588 1.00 71.33 N ATOM 278 NH2 ARG A 36 13.368 -23.476 2.024 1.00 13.03 N ATOM 0 H ARG A 36 15.780 -18.040 0.037 1.00 4.23 H new ATOM 0 HA ARG A 36 12.977 -18.722 -0.511 1.00 44.31 H new ATOM 0 HB2 ARG A 36 13.827 -16.907 1.785 1.00 64.51 H new ATOM 0 HB3 ARG A 36 12.183 -17.296 1.322 1.00 64.51 H new ATOM 0 HG2 ARG A 36 14.211 -19.215 2.466 1.00 72.44 H new ATOM 0 HG3 ARG A 36 12.874 -18.482 3.329 1.00 72.44 H new ATOM 0 HD2 ARG A 36 11.339 -19.928 2.451 1.00 31.14 H new ATOM 0 HD3 ARG A 36 12.069 -19.905 0.858 1.00 31.14 H new ATOM 0 HE ARG A 36 13.864 -21.183 2.667 1.00 72.41 H new ATOM 0 HH11 ARG A 36 10.599 -21.861 1.523 1.00 71.33 H new ATOM 0 HH12 ARG A 36 10.907 -23.595 1.383 1.00 71.33 H new ATOM 0 HH21 ARG A 36 14.339 -23.311 2.289 1.00 13.03 H new ATOM 0 HH22 ARG A 36 13.049 -24.423 1.822 1.00 13.03 H new ATOM 279 N GLY A 37 12.628 -16.103 -0.861 1.00 21.12 N ATOM 280 CA GLY A 37 12.497 -14.800 -1.390 1.00 13.25 C ATOM 281 C GLY A 37 11.643 -14.015 -0.441 1.00 3.41 C ATOM 282 O GLY A 37 10.711 -14.573 0.139 1.00 30.33 O ATOM 0 H GLY A 37 11.749 -16.499 -0.529 1.00 21.12 H new ATOM 0 HA2 GLY A 37 13.475 -14.332 -1.504 1.00 13.25 H new ATOM 0 HA3 GLY A 37 12.042 -14.832 -2.380 1.00 13.25 H new ATOM 283 N GLU A 38 11.970 -12.784 -0.218 1.00 51.53 N ATOM 284 CA GLU A 38 11.215 -11.960 0.615 1.00 52.25 C ATOM 285 C GLU A 38 10.418 -10.998 -0.265 1.00 2.42 C ATOM 286 O GLU A 38 10.992 -10.114 -0.919 1.00 53.34 O ATOM 287 CB GLU A 38 12.160 -11.220 1.524 1.00 51.20 C ATOM 288 CG GLU A 38 11.479 -10.255 2.405 1.00 64.32 C ATOM 289 CD GLU A 38 12.450 -9.462 3.220 1.00 23.11 C ATOM 290 OE1 GLU A 38 13.039 -8.514 2.680 1.00 31.22 O ATOM 291 OE2 GLU A 38 12.700 -9.803 4.392 1.00 25.32 O ATOM 0 H GLU A 38 12.788 -12.331 -0.626 1.00 51.53 H new ATOM 0 HA GLU A 38 10.518 -12.530 1.228 1.00 52.25 H new ATOM 0 HB2 GLU A 38 12.704 -11.940 2.136 1.00 51.20 H new ATOM 0 HB3 GLU A 38 12.898 -10.693 0.919 1.00 51.20 H new ATOM 0 HG2 GLU A 38 10.873 -9.578 1.802 1.00 64.32 H new ATOM 0 HG3 GLU A 38 10.798 -10.787 3.069 1.00 64.32 H new ATOM 292 N CYS A 39 9.129 -11.223 -0.339 1.00 63.14 N ATOM 293 CA CYS A 39 8.244 -10.414 -1.157 1.00 13.04 C ATOM 294 C CYS A 39 7.896 -9.137 -0.420 1.00 44.13 C ATOM 295 O CYS A 39 7.268 -9.175 0.640 1.00 32.11 O ATOM 296 CB CYS A 39 6.946 -11.172 -1.431 1.00 52.33 C ATOM 297 SG CYS A 39 7.113 -12.840 -2.133 1.00 54.44 S ATOM 0 H CYS A 39 8.658 -11.974 0.166 1.00 63.14 H new ATOM 0 HA CYS A 39 8.750 -10.187 -2.095 1.00 13.04 H new ATOM 0 HB2 CYS A 39 6.392 -11.250 -0.495 1.00 52.33 H new ATOM 0 HB3 CYS A 39 6.339 -10.575 -2.112 1.00 52.33 H new ATOM 298 N TYR A 40 8.336 -8.030 -0.940 1.00 50.24 N ATOM 299 CA TYR A 40 8.030 -6.744 -0.382 1.00 51.44 C ATOM 300 C TYR A 40 7.663 -5.768 -1.468 1.00 71.44 C ATOM 301 O TYR A 40 7.895 -6.034 -2.626 1.00 54.24 O ATOM 302 CB TYR A 40 9.190 -6.226 0.453 1.00 21.24 C ATOM 303 CG TYR A 40 10.503 -6.186 -0.303 1.00 40.34 C ATOM 304 CD1 TYR A 40 10.797 -5.130 -1.125 1.00 71.14 C ATOM 305 CD2 TYR A 40 11.436 -7.192 -0.183 1.00 43.34 C ATOM 306 CE1 TYR A 40 11.984 -5.066 -1.817 1.00 34.24 C ATOM 307 CE2 TYR A 40 12.625 -7.140 -0.860 1.00 54.44 C ATOM 308 CZ TYR A 40 12.898 -6.073 -1.678 1.00 31.34 C ATOM 309 OH TYR A 40 14.093 -6.017 -2.365 1.00 3.53 O ATOM 0 H TYR A 40 8.924 -7.993 -1.773 1.00 50.24 H new ATOM 0 HA TYR A 40 7.169 -6.853 0.277 1.00 51.44 H new ATOM 0 HB2 TYR A 40 8.953 -5.223 0.809 1.00 21.24 H new ATOM 0 HB3 TYR A 40 9.305 -6.858 1.334 1.00 21.24 H new ATOM 0 HD1 TYR A 40 10.080 -4.329 -1.232 1.00 71.14 H new ATOM 0 HD2 TYR A 40 11.226 -8.037 0.456 1.00 43.34 H new ATOM 0 HE1 TYR A 40 12.192 -4.227 -2.465 1.00 34.24 H new ATOM 0 HE2 TYR A 40 13.346 -7.937 -0.750 1.00 54.44 H new ATOM 0 HH TYR A 40 14.629 -6.810 -2.154 1.00 3.53 H new ATOM 310 N ASP A 41 7.013 -4.702 -1.089 1.00 33.13 N ATOM 311 CA ASP A 41 6.660 -3.628 -2.007 1.00 11.13 C ATOM 312 C ASP A 41 7.864 -2.738 -2.266 1.00 31.02 C ATOM 313 O ASP A 41 8.753 -2.631 -1.419 1.00 72.03 O ATOM 314 CB ASP A 41 5.492 -2.816 -1.438 1.00 62.34 C ATOM 315 CG ASP A 41 5.163 -1.537 -2.190 1.00 31.34 C ATOM 316 OD1 ASP A 41 5.114 -1.527 -3.436 1.00 62.20 O ATOM 317 OD2 ASP A 41 4.914 -0.509 -1.555 1.00 53.44 O ATOM 0 H ASP A 41 6.706 -4.543 -0.129 1.00 33.13 H new ATOM 0 HA ASP A 41 6.348 -4.061 -2.958 1.00 11.13 H new ATOM 0 HB2 ASP A 41 4.604 -3.448 -1.424 1.00 62.34 H new ATOM 0 HB3 ASP A 41 5.718 -2.561 -0.403 1.00 62.34 H new ATOM 318 N SER A 42 7.890 -2.180 -3.460 1.00 52.14 N ATOM 319 CA SER A 42 8.887 -1.278 -3.965 1.00 21.53 C ATOM 320 C SER A 42 9.419 -0.246 -2.901 1.00 4.01 C ATOM 321 O SER A 42 8.691 0.639 -2.448 1.00 43.25 O ATOM 322 CB SER A 42 8.250 -0.599 -5.181 1.00 55.54 C ATOM 323 OG SER A 42 6.942 -0.069 -4.879 1.00 72.24 O ATOM 0 H SER A 42 7.158 -2.363 -4.147 1.00 52.14 H new ATOM 0 HA SER A 42 9.788 -1.827 -4.237 1.00 21.53 H new ATOM 0 HB2 SER A 42 8.897 0.207 -5.527 1.00 55.54 H new ATOM 0 HB3 SER A 42 8.171 -1.317 -5.997 1.00 55.54 H new ATOM 0 HG SER A 42 6.385 -0.775 -4.490 1.00 72.24 H new ATOM 324 N PRO A 43 10.697 -0.404 -2.456 1.00 50.24 N ATOM 325 CA PRO A 43 11.301 0.479 -1.456 1.00 15.13 C ATOM 326 C PRO A 43 12.136 1.663 -2.032 1.00 12.44 C ATOM 327 O PRO A 43 12.043 2.779 -1.544 1.00 44.23 O ATOM 328 CB PRO A 43 12.203 -0.484 -0.683 1.00 42.34 C ATOM 329 CG PRO A 43 12.592 -1.553 -1.672 1.00 22.10 C ATOM 330 CD PRO A 43 11.596 -1.506 -2.820 1.00 2.25 C ATOM 0 HA PRO A 43 10.536 0.987 -0.869 1.00 15.13 H new ATOM 0 HB2 PRO A 43 13.082 0.029 -0.294 1.00 42.34 H new ATOM 0 HB3 PRO A 43 11.679 -0.912 0.172 1.00 42.34 H new ATOM 0 HG2 PRO A 43 13.605 -1.385 -2.038 1.00 22.10 H new ATOM 0 HG3 PRO A 43 12.583 -2.534 -1.198 1.00 22.10 H new ATOM 0 HD2 PRO A 43 12.092 -1.320 -3.773 1.00 2.25 H new ATOM 0 HD3 PRO A 43 11.056 -2.447 -2.920 1.00 2.25 H new ATOM 331 N SER A 44 12.944 1.401 -3.061 1.00 11.30 N ATOM 332 CA SER A 44 13.840 2.400 -3.651 1.00 43.31 C ATOM 333 C SER A 44 13.065 3.417 -4.491 1.00 24.44 C ATOM 334 O SER A 44 13.522 4.520 -4.767 1.00 11.14 O ATOM 335 CB SER A 44 14.863 1.650 -4.488 1.00 32.14 C ATOM 336 OG SER A 44 14.214 0.597 -5.212 1.00 12.12 O ATOM 0 H SER A 44 12.996 0.487 -3.511 1.00 11.30 H new ATOM 0 HA SER A 44 14.339 2.972 -2.869 1.00 43.31 H new ATOM 0 HB2 SER A 44 15.352 2.334 -5.182 1.00 32.14 H new ATOM 0 HB3 SER A 44 15.641 1.237 -3.846 1.00 32.14 H new ATOM 0 HG SER A 44 14.875 0.116 -5.752 1.00 12.12 H new ATOM 337 N LEU A 45 11.919 2.999 -4.880 1.00 64.14 N ATOM 338 CA LEU A 45 10.961 3.747 -5.605 1.00 51.23 C ATOM 339 C LEU A 45 9.693 3.116 -5.215 1.00 40.34 C ATOM 340 O LEU A 45 9.711 1.938 -4.953 1.00 44.23 O ATOM 341 CB LEU A 45 11.220 3.667 -7.143 1.00 45.41 C ATOM 342 CG LEU A 45 11.390 2.272 -7.812 1.00 11.32 C ATOM 343 CD1 LEU A 45 10.053 1.583 -8.086 1.00 22.11 C ATOM 344 CD2 LEU A 45 12.203 2.390 -9.091 1.00 41.10 C ATOM 0 H LEU A 45 11.601 2.050 -4.684 1.00 64.14 H new ATOM 0 HA LEU A 45 10.983 4.815 -5.386 1.00 51.23 H new ATOM 0 HB2 LEU A 45 10.393 4.172 -7.642 1.00 45.41 H new ATOM 0 HB3 LEU A 45 12.120 4.244 -7.355 1.00 45.41 H new ATOM 0 HG LEU A 45 11.929 1.644 -7.103 1.00 11.32 H new ATOM 0 HD11 LEU A 45 10.232 0.614 -8.553 1.00 22.11 H new ATOM 0 HD12 LEU A 45 9.518 1.440 -7.147 1.00 22.11 H new ATOM 0 HD13 LEU A 45 9.454 2.203 -8.754 1.00 22.11 H new ATOM 0 HD21 LEU A 45 12.312 1.405 -9.545 1.00 41.10 H new ATOM 0 HD22 LEU A 45 11.692 3.056 -9.787 1.00 41.10 H new ATOM 0 HD23 LEU A 45 13.189 2.794 -8.860 1.00 41.10 H new ATOM 345 N ASN A 46 8.634 3.836 -5.106 1.00 75.15 N ATOM 346 CA ASN A 46 7.417 3.202 -4.677 1.00 14.24 C ATOM 347 C ASN A 46 6.358 3.376 -5.723 1.00 34.33 C ATOM 348 O ASN A 46 5.952 4.496 -6.033 1.00 43.15 O ATOM 349 CB ASN A 46 6.964 3.725 -3.307 1.00 1.12 C ATOM 350 CG ASN A 46 5.859 2.874 -2.702 1.00 43.25 C ATOM 351 OD1 ASN A 46 4.664 3.149 -2.864 1.00 55.34 O ATOM 352 ND2 ASN A 46 6.248 1.805 -2.054 1.00 3.23 N ATOM 0 H ASN A 46 8.573 4.836 -5.299 1.00 75.15 H new ATOM 0 HA ASN A 46 7.602 2.135 -4.554 1.00 14.24 H new ATOM 0 HB2 ASN A 46 7.817 3.746 -2.628 1.00 1.12 H new ATOM 0 HB3 ASN A 46 6.614 4.752 -3.410 1.00 1.12 H new ATOM 0 HD21 ASN A 46 5.556 1.166 -1.663 1.00 3.23 H new ATOM 0 HD22 ASN A 46 7.243 1.611 -1.941 1.00 3.23 H new ATOM 353 N CYS A 47 5.951 2.285 -6.305 1.00 74.02 N ATOM 354 CA CYS A 47 4.969 2.316 -7.355 1.00 61.15 C ATOM 355 C CYS A 47 3.551 2.264 -6.779 1.00 73.03 C ATOM 356 O CYS A 47 3.228 1.388 -5.976 1.00 45.10 O ATOM 357 CB CYS A 47 5.226 1.180 -8.371 1.00 11.04 C ATOM 358 SG CYS A 47 5.435 -0.488 -7.639 1.00 53.14 S ATOM 0 H CYS A 47 6.287 1.352 -6.068 1.00 74.02 H new ATOM 0 HA CYS A 47 5.061 3.260 -7.891 1.00 61.15 H new ATOM 0 HB2 CYS A 47 4.395 1.149 -9.075 1.00 11.04 H new ATOM 0 HB3 CYS A 47 6.121 1.422 -8.945 1.00 11.04 H new ATOM 359 N PRO A 48 2.691 3.231 -7.117 1.00 2.23 N ATOM 360 CA PRO A 48 1.324 3.238 -6.647 1.00 33.42 C ATOM 361 C PRO A 48 0.438 2.285 -7.469 1.00 12.41 C ATOM 362 O PRO A 48 -0.316 2.714 -8.371 1.00 41.34 O ATOM 363 CB PRO A 48 0.885 4.695 -6.806 1.00 40.44 C ATOM 364 CG PRO A 48 1.741 5.246 -7.904 1.00 61.15 C ATOM 365 CD PRO A 48 3.001 4.409 -7.956 1.00 70.02 C ATOM 0 HA PRO A 48 1.235 2.888 -5.619 1.00 33.42 H new ATOM 0 HB2 PRO A 48 -0.173 4.762 -7.060 1.00 40.44 H new ATOM 0 HB3 PRO A 48 1.026 5.252 -5.880 1.00 40.44 H new ATOM 0 HG2 PRO A 48 1.215 5.207 -8.858 1.00 61.15 H new ATOM 0 HG3 PRO A 48 1.982 6.292 -7.715 1.00 61.15 H new ATOM 0 HD2 PRO A 48 3.243 4.117 -8.978 1.00 70.02 H new ATOM 0 HD3 PRO A 48 3.860 4.958 -7.570 1.00 70.02 H new ATOM 366 N HIS A 49 0.539 0.992 -7.150 1.00 65.34 N ATOM 367 CA HIS A 49 -0.146 -0.105 -7.847 1.00 20.53 C ATOM 368 C HIS A 49 0.085 -0.117 -9.360 1.00 12.21 C ATOM 369 O HIS A 49 1.044 0.486 -9.832 1.00 14.30 O ATOM 370 CB HIS A 49 -1.629 -0.381 -7.394 1.00 5.00 C ATOM 371 CG HIS A 49 -2.605 0.778 -7.370 1.00 60.51 C ATOM 372 ND1 HIS A 49 -3.571 0.986 -8.343 1.00 22.41 N ATOM 373 CD2 HIS A 49 -2.800 1.756 -6.446 1.00 2.42 C ATOM 374 CE1 HIS A 49 -4.305 2.037 -8.014 1.00 24.41 C ATOM 375 NE2 HIS A 49 -3.860 2.519 -6.872 1.00 0.12 N ATOM 0 H HIS A 49 1.118 0.667 -6.375 1.00 65.34 H new ATOM 0 HA HIS A 49 0.367 -0.997 -7.489 1.00 20.53 H new ATOM 0 HB2 HIS A 49 -2.040 -1.147 -8.052 1.00 5.00 H new ATOM 0 HB3 HIS A 49 -1.596 -0.807 -6.391 1.00 5.00 H new ATOM 0 HD2 HIS A 49 -2.227 1.906 -5.543 1.00 2.42 H new ATOM 0 HE1 HIS A 49 -5.131 2.433 -8.586 1.00 24.41 H new ATOM 0 HE2 HIS A 49 -4.241 3.329 -6.383 1.00 0.12 H new ATOM 376 N ARG A 50 -0.773 -0.833 -10.105 1.00 25.22 N ATOM 377 CA ARG A 50 -0.584 -1.158 -11.548 1.00 22.04 C ATOM 378 C ARG A 50 0.383 -2.314 -11.608 1.00 33.04 C ATOM 379 O ARG A 50 0.062 -3.359 -12.123 1.00 62.11 O ATOM 380 CB ARG A 50 -0.089 0.006 -12.482 1.00 33.21 C ATOM 381 CG ARG A 50 -1.056 1.170 -12.750 1.00 44.12 C ATOM 382 CD ARG A 50 -1.207 2.114 -11.567 1.00 65.22 C ATOM 383 NE ARG A 50 -2.019 3.296 -11.915 1.00 32.50 N ATOM 384 CZ ARG A 50 -1.969 4.487 -11.281 1.00 71.22 C ATOM 385 NH1 ARG A 50 -1.228 4.634 -10.176 1.00 20.25 N ATOM 386 NH2 ARG A 50 -2.679 5.522 -11.750 1.00 73.41 N ATOM 0 H ARG A 50 -1.638 -1.215 -9.723 1.00 25.22 H new ATOM 0 HA ARG A 50 -1.573 -1.387 -11.946 1.00 22.04 H new ATOM 0 HB2 ARG A 50 0.821 0.420 -12.048 1.00 33.21 H new ATOM 0 HB3 ARG A 50 0.186 -0.429 -13.443 1.00 33.21 H new ATOM 0 HG2 ARG A 50 -0.703 1.734 -13.613 1.00 44.12 H new ATOM 0 HG3 ARG A 50 -2.035 0.767 -13.011 1.00 44.12 H new ATOM 0 HD2 ARG A 50 -1.672 1.585 -10.735 1.00 65.22 H new ATOM 0 HD3 ARG A 50 -0.222 2.435 -11.229 1.00 65.22 H new ATOM 0 HE ARG A 50 -2.669 3.206 -12.696 1.00 32.50 H new ATOM 0 HH11 ARG A 50 -0.697 3.844 -9.809 1.00 20.25 H new ATOM 0 HH12 ARG A 50 -1.194 5.536 -9.701 1.00 20.25 H new ATOM 0 HH21 ARG A 50 -3.255 5.409 -12.584 1.00 73.41 H new ATOM 0 HH22 ARG A 50 -2.643 6.423 -11.273 1.00 73.41 H new ATOM 387 N LEU A 51 1.585 -2.062 -11.054 1.00 44.14 N ATOM 388 CA LEU A 51 2.687 -3.025 -10.773 1.00 62.13 C ATOM 389 C LEU A 51 3.178 -4.076 -11.835 1.00 72.33 C ATOM 390 O LEU A 51 3.745 -5.098 -11.423 1.00 5.33 O ATOM 391 CB LEU A 51 2.427 -3.710 -9.465 1.00 21.52 C ATOM 392 CG LEU A 51 1.085 -4.403 -9.270 1.00 23.13 C ATOM 393 CD1 LEU A 51 0.966 -5.578 -10.208 1.00 33.32 C ATOM 394 CD2 LEU A 51 0.892 -4.803 -7.814 1.00 64.41 C ATOM 0 H LEU A 51 1.837 -1.116 -10.768 1.00 44.14 H new ATOM 0 HA LEU A 51 3.539 -2.346 -10.785 1.00 62.13 H new ATOM 0 HB2 LEU A 51 3.210 -4.453 -9.317 1.00 21.52 H new ATOM 0 HB3 LEU A 51 2.537 -2.969 -8.673 1.00 21.52 H new ATOM 0 HG LEU A 51 0.283 -3.706 -9.515 1.00 23.13 H new ATOM 0 HD11 LEU A 51 0.003 -6.066 -10.060 1.00 33.32 H new ATOM 0 HD12 LEU A 51 1.042 -5.230 -11.238 1.00 33.32 H new ATOM 0 HD13 LEU A 51 1.767 -6.288 -10.005 1.00 33.32 H new ATOM 0 HD21 LEU A 51 -0.073 -5.296 -7.697 1.00 64.41 H new ATOM 0 HD22 LEU A 51 1.687 -5.486 -7.516 1.00 64.41 H new ATOM 0 HD23 LEU A 51 0.923 -3.913 -7.185 1.00 64.41 H new ATOM 395 N PRO A 52 3.112 -3.838 -13.147 1.00 44.14 N ATOM 396 CA PRO A 52 3.577 -4.804 -14.146 1.00 52.12 C ATOM 397 C PRO A 52 5.064 -5.096 -14.008 1.00 42.21 C ATOM 398 O PRO A 52 5.584 -6.044 -14.575 1.00 42.22 O ATOM 399 CB PRO A 52 3.306 -4.119 -15.477 1.00 74.03 C ATOM 400 CG PRO A 52 3.176 -2.684 -15.130 1.00 4.35 C ATOM 401 CD PRO A 52 2.593 -2.676 -13.757 1.00 43.00 C ATOM 0 HA PRO A 52 3.073 -5.764 -14.039 1.00 52.12 H new ATOM 0 HB2 PRO A 52 4.120 -4.285 -16.183 1.00 74.03 H new ATOM 0 HB3 PRO A 52 2.397 -4.500 -15.943 1.00 74.03 H new ATOM 0 HG2 PRO A 52 4.143 -2.182 -15.152 1.00 4.35 H new ATOM 0 HG3 PRO A 52 2.531 -2.163 -15.837 1.00 4.35 H new ATOM 0 HD2 PRO A 52 2.879 -1.778 -13.209 1.00 43.00 H new ATOM 0 HD3 PRO A 52 1.504 -2.697 -13.788 1.00 43.00 H new ATOM 402 N ASN A 53 5.728 -4.296 -13.241 1.00 1.22 N ATOM 403 CA ASN A 53 7.141 -4.451 -13.051 1.00 71.15 C ATOM 404 C ASN A 53 7.514 -4.547 -11.605 1.00 40.55 C ATOM 405 O ASN A 53 8.659 -4.315 -11.267 1.00 10.01 O ATOM 406 CB ASN A 53 7.923 -3.346 -13.744 1.00 14.52 C ATOM 407 CG ASN A 53 7.650 -3.337 -15.228 1.00 72.21 C ATOM 408 OD1 ASN A 53 6.785 -2.616 -15.706 1.00 44.14 O ATOM 409 ND2 ASN A 53 8.328 -4.182 -15.953 1.00 61.43 N ATOM 0 H ASN A 53 5.313 -3.518 -12.728 1.00 1.22 H new ATOM 0 HA ASN A 53 7.414 -5.398 -13.516 1.00 71.15 H new ATOM 0 HB2 ASN A 53 7.653 -2.381 -13.315 1.00 14.52 H new ATOM 0 HB3 ASN A 53 8.990 -3.485 -13.568 1.00 14.52 H new ATOM 0 HD21 ASN A 53 8.144 -4.258 -16.953 1.00 61.43 H new ATOM 0 HD22 ASN A 53 9.042 -4.767 -15.520 1.00 61.43 H new ATOM 410 N ASN A 54 6.571 -4.937 -10.741 1.00 0.13 N ATOM 411 CA ASN A 54 6.864 -4.974 -9.278 1.00 30.32 C ATOM 412 C ASN A 54 7.733 -6.157 -8.837 1.00 54.10 C ATOM 413 O ASN A 54 7.495 -6.782 -7.818 1.00 15.11 O ATOM 414 CB ASN A 54 5.612 -4.792 -8.367 1.00 2.55 C ATOM 415 CG ASN A 54 4.659 -6.012 -8.232 1.00 33.21 C ATOM 416 OD1 ASN A 54 3.974 -6.155 -7.212 1.00 73.53 O ATOM 417 ND2 ASN A 54 4.597 -6.882 -9.220 1.00 72.12 N ATOM 0 H ASN A 54 5.628 -5.224 -11.001 1.00 0.13 H new ATOM 0 HA ASN A 54 7.475 -4.084 -9.125 1.00 30.32 H new ATOM 0 HB2 ASN A 54 5.955 -4.517 -7.370 1.00 2.55 H new ATOM 0 HB3 ASN A 54 5.034 -3.950 -8.749 1.00 2.55 H new ATOM 0 HD21 ASN A 54 3.977 -7.689 -9.151 1.00 72.12 H new ATOM 0 HD22 ASN A 54 5.169 -6.748 -10.054 1.00 72.12 H new ATOM 418 N LYS A 55 8.744 -6.430 -9.599 1.00 64.13 N ATOM 419 CA LYS A 55 9.717 -7.403 -9.225 1.00 32.21 C ATOM 420 C LYS A 55 10.687 -6.784 -8.211 1.00 1.00 C ATOM 421 O LYS A 55 11.689 -6.162 -8.596 1.00 65.54 O ATOM 422 CB LYS A 55 10.525 -7.902 -10.436 1.00 63.24 C ATOM 423 CG LYS A 55 11.640 -8.875 -10.036 1.00 73.31 C ATOM 424 CD LYS A 55 12.673 -9.074 -11.126 1.00 11.20 C ATOM 425 CE LYS A 55 13.791 -9.980 -10.628 1.00 75.00 C ATOM 426 NZ LYS A 55 14.935 -10.026 -11.559 1.00 54.30 N ATOM 0 H LYS A 55 8.917 -5.983 -10.499 1.00 64.13 H new ATOM 0 HA LYS A 55 9.187 -8.252 -8.793 1.00 32.21 H new ATOM 0 HB2 LYS A 55 9.853 -8.394 -11.140 1.00 63.24 H new ATOM 0 HB3 LYS A 55 10.961 -7.048 -10.955 1.00 63.24 H new ATOM 0 HG2 LYS A 55 12.134 -8.503 -9.139 1.00 73.31 H new ATOM 0 HG3 LYS A 55 11.199 -9.839 -9.781 1.00 73.31 H new ATOM 0 HD2 LYS A 55 12.204 -9.513 -12.007 1.00 11.20 H new ATOM 0 HD3 LYS A 55 13.083 -8.111 -11.430 1.00 11.20 H new ATOM 0 HE2 LYS A 55 14.133 -9.629 -9.654 1.00 75.00 H new ATOM 0 HE3 LYS A 55 13.402 -10.988 -10.485 1.00 75.00 H new ATOM 0 HZ1 LYS A 55 15.072 -11.001 -11.893 1.00 54.30 H new ATOM 0 HZ2 LYS A 55 14.746 -9.405 -12.372 1.00 54.30 H new ATOM 0 HZ3 LYS A 55 15.794 -9.704 -11.069 1.00 54.30 H new ATOM 427 N GLN A 56 10.374 -6.880 -6.957 1.00 32.35 N ATOM 428 CA GLN A 56 11.294 -6.466 -5.952 1.00 55.14 C ATOM 429 C GLN A 56 11.280 -7.511 -4.874 1.00 21.12 C ATOM 430 O GLN A 56 10.247 -7.787 -4.260 1.00 52.33 O ATOM 431 CB GLN A 56 11.029 -5.028 -5.400 1.00 24.14 C ATOM 432 CG GLN A 56 9.699 -4.816 -4.689 1.00 5.21 C ATOM 433 CD GLN A 56 8.500 -4.687 -5.604 1.00 30.21 C ATOM 434 OE1 GLN A 56 8.596 -4.161 -6.702 1.00 72.30 O ATOM 435 NE2 GLN A 56 7.369 -5.187 -5.155 1.00 24.21 N ATOM 0 H GLN A 56 9.487 -7.242 -6.607 1.00 32.35 H new ATOM 0 HA GLN A 56 12.288 -6.386 -6.392 1.00 55.14 H new ATOM 0 HB2 GLN A 56 11.832 -4.773 -4.708 1.00 24.14 H new ATOM 0 HB3 GLN A 56 11.089 -4.325 -6.231 1.00 24.14 H new ATOM 0 HG2 GLN A 56 9.530 -5.651 -4.009 1.00 5.21 H new ATOM 0 HG3 GLN A 56 9.770 -3.916 -4.078 1.00 5.21 H new ATOM 0 HE21 GLN A 56 7.333 -5.618 -4.231 1.00 24.21 H new ATOM 0 HE22 GLN A 56 6.528 -5.144 -5.731 1.00 24.21 H new ATOM 436 N CYS A 57 12.411 -8.084 -4.646 1.00 4.03 N ATOM 437 CA CYS A 57 12.528 -9.193 -3.765 1.00 31.51 C ATOM 438 C CYS A 57 13.973 -9.480 -3.526 1.00 15.11 C ATOM 439 O CYS A 57 14.793 -9.374 -4.450 1.00 23.02 O ATOM 440 CB CYS A 57 11.866 -10.427 -4.404 1.00 62.33 C ATOM 441 SG CYS A 57 12.112 -11.986 -3.495 1.00 45.34 S ATOM 0 H CYS A 57 13.291 -7.792 -5.071 1.00 4.03 H new ATOM 0 HA CYS A 57 12.036 -8.962 -2.820 1.00 31.51 H new ATOM 0 HB2 CYS A 57 10.796 -10.241 -4.495 1.00 62.33 H new ATOM 0 HB3 CYS A 57 12.255 -10.547 -5.415 1.00 62.33 H new ATOM 442 N ARG A 58 14.309 -9.752 -2.299 1.00 50.23 N ATOM 443 CA ARG A 58 15.631 -10.210 -1.998 1.00 20.23 C ATOM 444 C ARG A 58 15.613 -11.722 -1.815 1.00 13.13 C ATOM 445 O ARG A 58 14.735 -12.272 -1.143 1.00 34.53 O ATOM 446 CB ARG A 58 16.265 -9.499 -0.789 1.00 61.24 C ATOM 447 CG ARG A 58 15.519 -9.644 0.518 1.00 0.43 C ATOM 448 CD ARG A 58 16.319 -9.057 1.666 1.00 22.30 C ATOM 449 NE ARG A 58 15.572 -9.120 2.913 1.00 12.10 N ATOM 450 CZ ARG A 58 16.048 -9.342 4.134 1.00 71.25 C ATOM 451 NH1 ARG A 58 17.372 -9.405 4.351 1.00 34.10 N ATOM 452 NH2 ARG A 58 15.197 -9.493 5.139 1.00 13.54 N ATOM 0 H ARG A 58 13.688 -9.665 -1.494 1.00 50.23 H new ATOM 0 HA ARG A 58 16.268 -9.954 -2.844 1.00 20.23 H new ATOM 0 HB2 ARG A 58 17.276 -9.882 -0.654 1.00 61.24 H new ATOM 0 HB3 ARG A 58 16.354 -8.438 -1.020 1.00 61.24 H new ATOM 0 HG2 ARG A 58 14.554 -9.142 0.448 1.00 0.43 H new ATOM 0 HG3 ARG A 58 15.317 -10.698 0.711 1.00 0.43 H new ATOM 0 HD2 ARG A 58 17.258 -9.600 1.774 1.00 22.30 H new ATOM 0 HD3 ARG A 58 16.574 -8.021 1.443 1.00 22.30 H new ATOM 0 HE ARG A 58 14.565 -8.977 2.842 1.00 12.10 H new ATOM 0 HH11 ARG A 58 18.022 -9.282 3.575 1.00 34.10 H new ATOM 0 HH12 ARG A 58 17.727 -9.576 5.292 1.00 34.10 H new ATOM 0 HH21 ARG A 58 14.193 -9.438 4.969 1.00 13.54 H new ATOM 0 HH22 ARG A 58 15.546 -9.664 6.082 1.00 13.54 H new ATOM 453 N CYS A 59 16.572 -12.363 -2.398 1.00 73.03 N ATOM 454 CA CYS A 59 16.682 -13.773 -2.404 1.00 13.45 C ATOM 455 C CYS A 59 17.578 -14.165 -1.261 1.00 34.12 C ATOM 456 O CYS A 59 18.706 -13.682 -1.137 1.00 74.34 O ATOM 457 CB CYS A 59 17.270 -14.232 -3.735 1.00 23.12 C ATOM 458 SG CYS A 59 16.340 -13.692 -5.216 1.00 21.35 S ATOM 0 H CYS A 59 17.326 -11.895 -2.901 1.00 73.03 H new ATOM 0 HA CYS A 59 15.706 -14.244 -2.287 1.00 13.45 H new ATOM 0 HB2 CYS A 59 18.292 -13.862 -3.811 1.00 23.12 H new ATOM 0 HB3 CYS A 59 17.325 -15.321 -3.735 1.00 23.12 H new ATOM 459 N ILE A 60 17.085 -15.008 -0.435 1.00 64.10 N ATOM 460 CA ILE A 60 17.763 -15.392 0.779 1.00 64.24 C ATOM 461 C ILE A 60 18.602 -16.540 0.480 1.00 41.15 C ATOM 462 O ILE A 60 18.124 -17.454 -0.156 1.00 33.34 O ATOM 463 CB ILE A 60 16.757 -15.864 1.809 1.00 32.22 C ATOM 464 CG1 ILE A 60 15.583 -14.915 1.803 1.00 35.15 C ATOM 465 CG2 ILE A 60 17.407 -16.001 3.199 1.00 52.42 C ATOM 466 CD1 ILE A 60 15.878 -13.506 2.272 1.00 53.05 C ATOM 0 H ILE A 60 16.185 -15.468 -0.570 1.00 64.10 H new ATOM 0 HA ILE A 60 18.330 -14.540 1.154 1.00 64.24 H new ATOM 0 HB ILE A 60 16.396 -16.860 1.553 1.00 32.22 H new ATOM 0 HG12 ILE A 60 15.184 -14.865 0.790 1.00 35.15 H new ATOM 0 HG13 ILE A 60 14.798 -15.332 2.434 1.00 35.15 H new ATOM 0 HG21 ILE A 60 16.661 -16.341 3.917 1.00 52.42 H new ATOM 0 HG22 ILE A 60 18.221 -16.725 3.150 1.00 52.42 H new ATOM 0 HG23 ILE A 60 17.800 -15.034 3.514 1.00 52.42 H new ATOM 0 HD11 ILE A 60 14.967 -12.909 2.228 1.00 53.05 H new ATOM 0 HD12 ILE A 60 16.244 -13.533 3.298 1.00 53.05 H new ATOM 0 HD13 ILE A 60 16.636 -13.059 1.628 1.00 53.05 H new ATOM 467 N ASN A 61 19.847 -16.497 0.908 1.00 42.11 N ATOM 468 CA ASN A 61 20.767 -17.617 0.738 1.00 12.42 C ATOM 469 C ASN A 61 20.962 -17.871 -0.736 1.00 32.20 C ATOM 470 O ASN A 61 21.099 -19.008 -1.157 1.00 35.01 O ATOM 471 CB ASN A 61 20.189 -18.884 1.408 1.00 60.33 C ATOM 472 CG ASN A 61 21.147 -19.566 2.334 1.00 33.53 C ATOM 473 OD1 ASN A 61 21.940 -20.420 1.935 1.00 12.41 O ATOM 474 ND2 ASN A 61 21.042 -19.231 3.593 1.00 63.13 N ATOM 0 H ASN A 61 20.254 -15.691 1.382 1.00 42.11 H new ATOM 0 HA ASN A 61 21.722 -17.376 1.204 1.00 12.42 H new ATOM 0 HB2 ASN A 61 19.291 -18.613 1.964 1.00 60.33 H new ATOM 0 HB3 ASN A 61 19.884 -19.587 0.633 1.00 60.33 H new ATOM 0 HD21 ASN A 61 21.632 -19.683 4.292 1.00 63.13 H new ATOM 0 HD22 ASN A 61 20.370 -18.518 3.877 1.00 63.13 H new ATOM 475 N ALA A 62 20.926 -16.797 -1.528 1.00 42.41 N ATOM 476 CA ALA A 62 21.140 -16.923 -2.935 1.00 22.30 C ATOM 477 C ALA A 62 22.564 -17.364 -3.141 1.00 32.41 C ATOM 478 O ALA A 62 23.493 -16.760 -2.615 1.00 14.22 O ATOM 479 CB ALA A 62 20.855 -15.635 -3.658 1.00 63.13 C ATOM 0 H ALA A 62 20.751 -15.846 -1.204 1.00 42.41 H new ATOM 0 HA ALA A 62 20.453 -17.660 -3.351 1.00 22.30 H new ATOM 0 HB1 ALA A 62 21.029 -15.771 -4.725 1.00 63.13 H new ATOM 0 HB2 ALA A 62 19.817 -15.347 -3.493 1.00 63.13 H new ATOM 0 HB3 ALA A 62 21.513 -14.852 -3.280 1.00 63.13 H new ATOM 480 N ARG A 63 22.719 -18.416 -3.866 1.00 3.14 N ATOM 481 CA ARG A 63 23.994 -19.069 -3.984 1.00 41.41 C ATOM 482 C ARG A 63 24.581 -18.928 -5.337 1.00 11.14 C ATOM 483 O ARG A 63 25.710 -19.339 -5.589 1.00 44.50 O ATOM 484 CB ARG A 63 23.828 -20.503 -3.574 1.00 2.15 C ATOM 485 CG ARG A 63 23.621 -20.583 -2.090 1.00 45.05 C ATOM 486 CD ARG A 63 23.031 -21.896 -1.610 1.00 62.21 C ATOM 487 NE ARG A 63 21.613 -22.035 -1.996 1.00 40.14 N ATOM 488 CZ ARG A 63 20.601 -22.381 -1.171 1.00 45.15 C ATOM 489 NH1 ARG A 63 20.802 -22.489 0.148 1.00 61.31 N ATOM 490 NH2 ARG A 63 19.375 -22.532 -1.665 1.00 0.13 N ATOM 0 H ARG A 63 21.969 -18.856 -4.399 1.00 3.14 H new ATOM 0 HA ARG A 63 24.710 -18.585 -3.320 1.00 41.41 H new ATOM 0 HB2 ARG A 63 22.978 -20.944 -4.094 1.00 2.15 H new ATOM 0 HB3 ARG A 63 24.709 -21.078 -3.860 1.00 2.15 H new ATOM 0 HG2 ARG A 63 24.578 -20.425 -1.593 1.00 45.05 H new ATOM 0 HG3 ARG A 63 22.964 -19.769 -1.783 1.00 45.05 H new ATOM 0 HD2 ARG A 63 23.604 -22.725 -2.026 1.00 62.21 H new ATOM 0 HD3 ARG A 63 23.120 -21.959 -0.525 1.00 62.21 H new ATOM 0 HE ARG A 63 21.377 -21.854 -2.972 1.00 40.14 H new ATOM 0 HH11 ARG A 63 21.727 -22.309 0.539 1.00 61.31 H new ATOM 0 HH12 ARG A 63 20.031 -22.751 0.762 1.00 61.31 H new ATOM 0 HH21 ARG A 63 19.205 -22.387 -2.660 1.00 0.13 H new ATOM 0 HH22 ARG A 63 18.605 -22.793 -1.049 1.00 0.13 H new ATOM 491 N THR A 64 23.824 -18.382 -6.209 1.00 30.25 N ATOM 492 CA THR A 64 24.332 -18.104 -7.522 1.00 21.22 C ATOM 493 C THR A 64 24.089 -16.681 -7.910 1.00 35.31 C ATOM 494 O THR A 64 23.384 -15.930 -7.230 1.00 21.33 O ATOM 495 CB THR A 64 23.761 -19.022 -8.660 1.00 15.11 C ATOM 496 OG1 THR A 64 22.375 -18.772 -8.913 1.00 52.42 O ATOM 497 CG2 THR A 64 23.902 -20.457 -8.320 1.00 33.55 C ATOM 0 H THR A 64 22.852 -18.114 -6.052 1.00 30.25 H new ATOM 0 HA THR A 64 25.398 -18.314 -7.438 1.00 21.22 H new ATOM 0 HB THR A 64 24.344 -18.783 -9.549 1.00 15.11 H new ATOM 0 HG1 THR A 64 22.286 -18.008 -9.521 1.00 52.42 H new ATOM 0 HG21 THR A 64 23.497 -21.064 -9.129 1.00 33.55 H new ATOM 0 HG22 THR A 64 24.956 -20.696 -8.180 1.00 33.55 H new ATOM 0 HG23 THR A 64 23.357 -20.668 -7.400 1.00 33.55 H new ATOM 498 N ALA A 65 24.662 -16.340 -9.023 1.00 73.25 N ATOM 499 CA ALA A 65 24.430 -15.080 -9.679 1.00 71.33 C ATOM 500 C ALA A 65 23.111 -15.223 -10.413 1.00 34.34 C ATOM 501 O ALA A 65 22.528 -16.338 -10.402 1.00 73.24 O ATOM 502 CB ALA A 65 25.559 -14.770 -10.653 1.00 24.15 C ATOM 0 H ALA A 65 25.321 -16.942 -9.517 1.00 73.25 H new ATOM 0 HA ALA A 65 24.395 -14.259 -8.963 1.00 71.33 H new ATOM 0 HB1 ALA A 65 25.367 -13.814 -11.140 1.00 24.15 H new ATOM 0 HB2 ALA A 65 26.503 -14.718 -10.111 1.00 24.15 H new ATOM 0 HB3 ALA A 65 25.616 -15.556 -11.406 1.00 24.15 H new ATOM 503 N LYS A 66 22.584 -14.143 -10.994 1.00 11.45 N ATOM 504 CA LYS A 66 21.332 -14.274 -11.711 1.00 61.42 C ATOM 505 C LYS A 66 21.496 -15.284 -12.841 1.00 31.52 C ATOM 506 O LYS A 66 22.582 -15.432 -13.413 1.00 13.04 O ATOM 507 CB LYS A 66 20.762 -12.952 -12.249 1.00 61.20 C ATOM 508 CG LYS A 66 21.475 -12.364 -13.461 1.00 22.42 C ATOM 509 CD LYS A 66 20.464 -11.709 -14.403 1.00 13.13 C ATOM 510 CE LYS A 66 19.518 -12.766 -15.004 1.00 4.24 C ATOM 511 NZ LYS A 66 18.455 -12.180 -15.849 1.00 54.31 N ATOM 0 H LYS A 66 22.991 -13.208 -10.981 1.00 11.45 H new ATOM 0 HA LYS A 66 20.600 -14.625 -10.984 1.00 61.42 H new ATOM 0 HB2 LYS A 66 19.715 -13.109 -12.508 1.00 61.20 H new ATOM 0 HB3 LYS A 66 20.784 -12.215 -11.446 1.00 61.20 H new ATOM 0 HG2 LYS A 66 22.211 -11.628 -13.137 1.00 22.42 H new ATOM 0 HG3 LYS A 66 22.019 -13.148 -13.988 1.00 22.42 H new ATOM 0 HD2 LYS A 66 19.885 -10.961 -13.861 1.00 13.13 H new ATOM 0 HD3 LYS A 66 20.989 -11.187 -15.203 1.00 13.13 H new ATOM 0 HE2 LYS A 66 20.100 -13.470 -15.599 1.00 4.24 H new ATOM 0 HE3 LYS A 66 19.059 -13.335 -14.196 1.00 4.24 H new ATOM 0 HZ1 LYS A 66 17.841 -12.938 -16.210 1.00 54.31 H new ATOM 0 HZ2 LYS A 66 17.889 -11.516 -15.284 1.00 54.31 H new ATOM 0 HZ3 LYS A 66 18.887 -11.673 -16.648 1.00 54.31 H new ATOM 512 N ASP A 67 20.441 -15.930 -13.173 1.00 73.00 N ATOM 513 CA ASP A 67 20.532 -17.060 -14.072 1.00 74.21 C ATOM 514 C ASP A 67 20.261 -16.628 -15.498 1.00 63.41 C ATOM 515 O ASP A 67 19.327 -15.864 -15.755 1.00 63.32 O ATOM 516 CB ASP A 67 19.567 -18.149 -13.631 1.00 63.11 C ATOM 517 CG ASP A 67 19.796 -19.459 -14.318 1.00 34.44 C ATOM 518 OD1 ASP A 67 19.585 -19.550 -15.524 1.00 35.42 O ATOM 519 OD2 ASP A 67 20.183 -20.457 -13.625 1.00 72.32 O ATOM 0 H ASP A 67 19.500 -15.711 -12.847 1.00 73.00 H new ATOM 0 HA ASP A 67 21.544 -17.464 -14.037 1.00 74.21 H new ATOM 0 HB2 ASP A 67 19.658 -18.291 -12.554 1.00 63.11 H new ATOM 0 HB3 ASP A 67 18.546 -17.820 -13.824 1.00 63.11 H new ATOM 520 N ASN A 68 21.115 -17.051 -16.401 1.00 43.52 N ATOM 521 CA ASN A 68 20.991 -16.690 -17.810 1.00 33.12 C ATOM 522 C ASN A 68 20.686 -17.929 -18.665 1.00 50.24 C ATOM 523 O ASN A 68 20.410 -17.824 -19.853 1.00 22.34 O ATOM 524 CB ASN A 68 22.296 -16.051 -18.275 1.00 12.12 C ATOM 525 CG ASN A 68 22.198 -15.301 -19.600 1.00 72.44 C ATOM 526 OD1 ASN A 68 21.877 -14.121 -19.624 1.00 43.23 O ATOM 527 ND2 ASN A 68 22.499 -15.960 -20.696 1.00 51.03 N ATOM 0 H ASN A 68 21.913 -17.651 -16.191 1.00 43.52 H new ATOM 0 HA ASN A 68 20.168 -15.985 -17.925 1.00 33.12 H new ATOM 0 HB2 ASN A 68 22.641 -15.360 -17.506 1.00 12.12 H new ATOM 0 HB3 ASN A 68 23.054 -16.829 -18.368 1.00 12.12 H new ATOM 0 HD21 ASN A 68 22.469 -15.488 -21.600 1.00 51.03 H new ATOM 0 HD22 ASN A 68 22.763 -16.944 -20.643 1.00 51.03 H new ATOM 528 N ARG A 69 20.739 -19.099 -18.064 1.00 74.03 N ATOM 529 CA ARG A 69 20.536 -20.327 -18.813 1.00 42.22 C ATOM 530 C ARG A 69 19.075 -20.636 -18.926 1.00 14.40 C ATOM 531 O ARG A 69 18.620 -21.286 -19.856 1.00 14.44 O ATOM 532 CB ARG A 69 21.342 -21.488 -18.187 1.00 15.52 C ATOM 533 CG ARG A 69 21.053 -21.846 -16.719 1.00 31.50 C ATOM 534 CD ARG A 69 19.766 -22.649 -16.524 1.00 14.13 C ATOM 535 NE ARG A 69 19.231 -22.464 -15.170 1.00 2.02 N ATOM 536 CZ ARG A 69 18.190 -23.095 -14.640 1.00 65.31 C ATOM 537 NH1 ARG A 69 17.602 -24.101 -15.300 1.00 41.23 N ATOM 538 NH2 ARG A 69 17.724 -22.706 -13.447 1.00 13.35 N ATOM 0 H ARG A 69 20.919 -19.229 -17.068 1.00 74.03 H new ATOM 0 HA ARG A 69 20.913 -20.193 -19.827 1.00 42.22 H new ATOM 0 HB2 ARG A 69 21.170 -22.380 -18.790 1.00 15.52 H new ATOM 0 HB3 ARG A 69 22.401 -21.245 -18.271 1.00 15.52 H new ATOM 0 HG2 ARG A 69 21.891 -22.418 -16.322 1.00 31.50 H new ATOM 0 HG3 ARG A 69 20.989 -20.927 -16.136 1.00 31.50 H new ATOM 0 HD2 ARG A 69 19.023 -22.337 -17.258 1.00 14.13 H new ATOM 0 HD3 ARG A 69 19.963 -23.707 -16.700 1.00 14.13 H new ATOM 0 HE ARG A 69 19.706 -21.783 -14.577 1.00 2.02 H new ATOM 0 HH11 ARG A 69 17.954 -24.386 -16.214 1.00 41.23 H new ATOM 0 HH12 ARG A 69 16.803 -24.583 -14.888 1.00 41.23 H new ATOM 0 HH21 ARG A 69 18.168 -21.931 -12.954 1.00 13.35 H new ATOM 0 HH22 ARG A 69 16.925 -23.184 -13.031 1.00 13.35 H new ATOM 539 N ASN A 70 18.377 -20.200 -17.950 1.00 62.02 N ATOM 540 CA ASN A 70 16.938 -20.355 -17.892 1.00 45.01 C ATOM 541 C ASN A 70 16.252 -19.194 -18.582 1.00 22.34 C ATOM 542 O ASN A 70 16.403 -18.051 -18.150 1.00 31.50 O ATOM 543 CB ASN A 70 16.440 -20.412 -16.453 1.00 44.43 C ATOM 544 CG ASN A 70 14.939 -20.603 -16.379 1.00 75.24 C ATOM 545 OD1 ASN A 70 14.336 -21.262 -17.224 1.00 2.33 O ATOM 546 ND2 ASN A 70 14.321 -20.014 -15.405 1.00 20.11 N ATOM 0 H ASN A 70 18.775 -19.715 -17.146 1.00 62.02 H new ATOM 0 HA ASN A 70 16.698 -21.292 -18.395 1.00 45.01 H new ATOM 0 HB2 ASN A 70 16.936 -21.230 -15.930 1.00 44.43 H new ATOM 0 HB3 ASN A 70 16.714 -19.491 -15.938 1.00 44.43 H new ATOM 0 HD21 ASN A 70 13.307 -20.090 -15.324 1.00 20.11 H new ATOM 0 HD22 ASN A 70 14.848 -19.474 -14.719 1.00 20.11 H new ATOM 547 N PRO A 71 15.473 -19.466 -19.649 1.00 22.53 N ATOM 548 CA PRO A 71 14.712 -18.436 -20.362 1.00 73.05 C ATOM 549 C PRO A 71 13.760 -17.656 -19.441 1.00 22.13 C ATOM 550 O PRO A 71 13.548 -16.469 -19.631 1.00 30.41 O ATOM 551 CB PRO A 71 13.910 -19.231 -21.399 1.00 31.21 C ATOM 552 CG PRO A 71 14.691 -20.478 -21.605 1.00 24.31 C ATOM 553 CD PRO A 71 15.316 -20.796 -20.279 1.00 34.35 C ATOM 0 HA PRO A 71 15.370 -17.682 -20.794 1.00 73.05 H new ATOM 0 HB2 PRO A 71 12.904 -19.449 -21.040 1.00 31.21 H new ATOM 0 HB3 PRO A 71 13.802 -18.673 -22.329 1.00 31.21 H new ATOM 0 HG2 PRO A 71 14.047 -21.292 -21.938 1.00 24.31 H new ATOM 0 HG3 PRO A 71 15.453 -20.340 -22.372 1.00 24.31 H new ATOM 0 HD2 PRO A 71 14.682 -21.451 -19.682 1.00 34.35 H new ATOM 0 HD3 PRO A 71 16.275 -21.301 -20.397 1.00 34.35 H new ATOM 554 N THR A 72 13.211 -18.314 -18.419 1.00 32.14 N ATOM 555 CA THR A 72 12.316 -17.626 -17.509 1.00 24.41 C ATOM 556 C THR A 72 13.075 -16.817 -16.445 1.00 34.22 C ATOM 557 O THR A 72 12.477 -16.101 -15.653 1.00 22.41 O ATOM 558 CB THR A 72 11.233 -18.557 -16.896 1.00 40.10 C ATOM 559 OG1 THR A 72 11.814 -19.791 -16.453 1.00 71.30 O ATOM 560 CG2 THR A 72 10.136 -18.849 -17.911 1.00 2.24 C ATOM 0 H THR A 72 13.369 -19.300 -18.209 1.00 32.14 H new ATOM 0 HA THR A 72 11.769 -16.904 -18.115 1.00 24.41 H new ATOM 0 HB THR A 72 10.799 -18.041 -16.040 1.00 40.10 H new ATOM 0 HG1 THR A 72 11.116 -20.362 -16.069 1.00 71.30 H new ATOM 0 HG21 THR A 72 9.388 -19.502 -17.461 1.00 2.24 H new ATOM 0 HG22 THR A 72 9.665 -17.915 -18.216 1.00 2.24 H new ATOM 0 HG23 THR A 72 10.568 -19.339 -18.783 1.00 2.24 H new ATOM 561 N CYS A 73 14.403 -16.939 -16.438 1.00 44.31 N ATOM 562 CA CYS A 73 15.225 -16.088 -15.601 1.00 20.21 C ATOM 563 C CYS A 73 15.691 -14.872 -16.386 1.00 61.33 C ATOM 564 O CYS A 73 16.479 -14.043 -15.878 1.00 20.43 O ATOM 565 CB CYS A 73 16.432 -16.822 -15.022 1.00 21.45 C ATOM 566 SG CYS A 73 16.055 -18.080 -13.752 1.00 73.23 S ATOM 0 H CYS A 73 14.921 -17.615 -17.000 1.00 44.31 H new ATOM 0 HA CYS A 73 14.603 -15.773 -14.763 1.00 20.21 H new ATOM 0 HB2 CYS A 73 16.967 -17.306 -15.839 1.00 21.45 H new ATOM 0 HB3 CYS A 73 17.109 -16.086 -14.589 1.00 21.45 H new ATOM 567 N TRP A 74 15.237 -14.742 -17.628 1.00 21.11 N ATOM 568 CA TRP A 74 15.575 -13.577 -18.392 1.00 45.32 C ATOM 569 C TRP A 74 14.653 -12.439 -18.039 1.00 24.22 C ATOM 570 O TRP A 74 13.599 -12.248 -18.635 1.00 50.41 O ATOM 571 CB TRP A 74 15.609 -13.848 -19.900 1.00 11.11 C ATOM 572 CG TRP A 74 16.887 -14.483 -20.367 1.00 2.21 C ATOM 573 CD1 TRP A 74 17.428 -15.667 -19.959 1.00 14.41 C ATOM 574 CD2 TRP A 74 17.779 -13.958 -21.357 1.00 64.24 C ATOM 575 NE1 TRP A 74 18.613 -15.892 -20.613 1.00 60.02 N ATOM 576 CE2 TRP A 74 18.844 -14.865 -21.485 1.00 0.55 C ATOM 577 CE3 TRP A 74 17.779 -12.803 -22.146 1.00 44.52 C ATOM 578 CZ2 TRP A 74 19.899 -14.654 -22.369 1.00 23.23 C ATOM 579 CZ3 TRP A 74 18.827 -12.597 -23.023 1.00 55.23 C ATOM 580 CH2 TRP A 74 19.873 -13.519 -23.129 1.00 74.11 C ATOM 0 H TRP A 74 14.647 -15.421 -18.108 1.00 21.11 H new ATOM 0 HA TRP A 74 16.592 -13.289 -18.125 1.00 45.32 H new ATOM 0 HB2 TRP A 74 14.773 -14.496 -20.163 1.00 11.11 H new ATOM 0 HB3 TRP A 74 15.464 -12.908 -20.433 1.00 11.11 H new ATOM 0 HD1 TRP A 74 16.988 -16.330 -19.229 1.00 14.41 H new ATOM 0 HE1 TRP A 74 19.224 -16.697 -20.471 1.00 60.02 H new ATOM 0 HE3 TRP A 74 16.975 -12.086 -22.071 1.00 44.52 H new ATOM 0 HZ2 TRP A 74 20.710 -15.363 -22.451 1.00 23.23 H new ATOM 0 HZ3 TRP A 74 18.838 -11.709 -23.637 1.00 55.23 H new ATOM 0 HH2 TRP A 74 20.676 -13.330 -23.826 1.00 74.11 H new ATOM 581 N ALA A 75 15.106 -11.738 -17.028 1.00 60.52 N ATOM 582 CA ALA A 75 14.550 -10.583 -16.410 1.00 73.24 C ATOM 583 C ALA A 75 15.317 -10.502 -15.110 1.00 74.03 C ATOM 584 O ALA A 75 16.573 -10.453 -15.164 1.00 72.21 O ATOM 585 CB ALA A 75 13.052 -10.751 -16.115 1.00 35.41 C ATOM 0 H ALA A 75 15.979 -12.006 -16.573 1.00 60.52 H new ATOM 0 HA ALA A 75 14.629 -9.697 -17.041 1.00 73.24 H new ATOM 0 HB1 ALA A 75 12.670 -9.845 -15.644 1.00 35.41 H new ATOM 0 HB2 ALA A 75 12.515 -10.929 -17.047 1.00 35.41 H new ATOM 0 HB3 ALA A 75 12.906 -11.598 -15.445 1.00 35.41 H new