USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 236 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 14 HIS : no HD1:sc= -1.53 K(o=-46,f=-47) USER MOD Set 1.2: A 15 CYS SG : rot -124:sc= -21.1! USER MOD Set 1.3: A 35 CYS SG : rot -66:sc= -23.3! USER MOD Single : A 7 ASN : amide:sc= -1.72 K(o=-1.7,f=-3.1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -74:sc= 0.96 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.853 X(o=-0.85,f=-1!) USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= -0.482 (180deg=-0.702) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -130:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.0096) USER MOD Single : A 36 TYR OH : rot 180:sc=-0.00556 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.453 3.326 -4.114 1.00 70.12 N ATOM 29 CA GLY A 3 4.694 3.999 -4.450 1.00 51.30 C ATOM 30 C GLY A 3 5.835 3.029 -4.682 1.00 45.50 C ATOM 31 O GLY A 3 5.941 2.009 -4.001 1.00 4.11 O ATOM 0 HA2 GLY A 3 4.546 4.602 -5.346 1.00 51.30 H new ATOM 0 HA3 GLY A 3 4.962 4.684 -3.646 1.00 51.30 H new ATOM 35 N CYS A 4 6.692 3.346 -5.647 1.00 51.24 N ATOM 36 CA CYS A 4 7.831 2.495 -5.970 1.00 35.21 C ATOM 37 C CYS A 4 8.641 3.084 -7.121 1.00 24.23 C ATOM 38 O CYS A 4 9.823 3.402 -6.982 1.00 33.33 O ATOM 39 CB CYS A 4 7.354 1.087 -6.335 1.00 4.40 C ATOM 40 SG CYS A 4 7.814 -0.191 -5.121 1.00 70.14 S ATOM 0 H CYS A 4 6.619 4.187 -6.219 1.00 51.24 H new ATOM 0 HA CYS A 4 8.472 2.438 -5.090 1.00 35.21 H new ATOM 0 HB2 CYS A 4 6.269 1.098 -6.441 1.00 4.40 H new ATOM 0 HB3 CYS A 4 7.767 0.815 -7.307 1.00 4.40 H new ATOM 45 N PRO A 5 7.993 3.233 -8.285 1.00 41.43 N ATOM 46 CA PRO A 5 8.634 3.785 -9.483 1.00 11.53 C ATOM 47 C PRO A 5 8.933 5.274 -9.346 1.00 4.43 C ATOM 48 O PRO A 5 10.027 5.730 -9.680 1.00 11.21 O ATOM 49 CB PRO A 5 7.596 3.548 -10.582 1.00 74.11 C ATOM 50 CG PRO A 5 6.291 3.488 -9.865 1.00 23.32 C ATOM 51 CD PRO A 5 6.585 2.876 -8.523 1.00 34.21 C ATOM 0 HA PRO A 5 9.599 3.318 -9.681 1.00 11.53 H new ATOM 0 HB2 PRO A 5 7.607 4.353 -11.317 1.00 74.11 H new ATOM 0 HB3 PRO A 5 7.795 2.621 -11.121 1.00 74.11 H new ATOM 0 HG2 PRO A 5 5.860 4.483 -9.754 1.00 23.32 H new ATOM 0 HG3 PRO A 5 5.569 2.888 -10.418 1.00 23.32 H new ATOM 0 HD2 PRO A 5 5.932 3.277 -7.747 1.00 34.21 H new ATOM 0 HD3 PRO A 5 6.441 1.796 -8.534 1.00 34.21 H new ATOM 59 N TRP A 6 7.956 6.026 -8.852 1.00 43.43 N ATOM 60 CA TRP A 6 8.116 7.465 -8.671 1.00 25.31 C ATOM 61 C TRP A 6 7.902 7.857 -7.213 1.00 61.32 C ATOM 62 O TRP A 6 8.539 8.781 -6.709 1.00 62.35 O ATOM 63 CB TRP A 6 7.136 8.225 -9.566 1.00 20.33 C ATOM 64 CG TRP A 6 5.926 7.422 -9.937 1.00 63.25 C ATOM 65 CD1 TRP A 6 5.735 6.714 -11.090 1.00 15.42 C ATOM 66 CD2 TRP A 6 4.741 7.246 -9.154 1.00 54.15 C ATOM 67 NE1 TRP A 6 4.501 6.109 -11.070 1.00 51.43 N ATOM 68 CE2 TRP A 6 3.872 6.419 -9.894 1.00 10.34 C ATOM 69 CE3 TRP A 6 4.329 7.705 -7.900 1.00 70.33 C ATOM 70 CZ2 TRP A 6 2.618 6.045 -9.419 1.00 31.32 C ATOM 71 CZ3 TRP A 6 3.084 7.332 -7.431 1.00 11.24 C ATOM 72 CH2 TRP A 6 2.241 6.508 -8.188 1.00 15.32 C ATOM 0 H TRP A 6 7.045 5.664 -8.570 1.00 43.43 H new ATOM 0 HA TRP A 6 9.135 7.731 -8.953 1.00 25.31 H new ATOM 0 HB2 TRP A 6 6.818 9.134 -9.055 1.00 20.33 H new ATOM 0 HB3 TRP A 6 7.651 8.535 -10.476 1.00 20.33 H new ATOM 0 HD1 TRP A 6 6.448 6.641 -11.898 1.00 15.42 H new ATOM 0 HE1 TRP A 6 4.116 5.524 -11.811 1.00 51.43 H new ATOM 0 HE3 TRP A 6 4.972 8.340 -7.308 1.00 70.33 H new ATOM 0 HZ2 TRP A 6 1.966 5.412 -10.002 1.00 31.32 H new ATOM 0 HZ3 TRP A 6 2.755 7.682 -6.464 1.00 11.24 H new ATOM 0 HH2 TRP A 6 1.275 6.233 -7.792 1.00 15.32 H new ATOM 83 N ASN A 7 7.001 7.148 -6.541 1.00 22.15 N ATOM 84 CA ASN A 7 6.703 7.423 -5.140 1.00 1.04 C ATOM 85 C ASN A 7 7.578 6.576 -4.221 1.00 23.02 C ATOM 86 O ASN A 7 7.211 6.299 -3.079 1.00 44.12 O ATOM 87 CB ASN A 7 5.226 7.152 -4.848 1.00 72.31 C ATOM 88 CG ASN A 7 4.410 8.427 -4.760 1.00 41.11 C ATOM 89 OD1 ASN A 7 4.799 9.464 -5.297 1.00 43.31 O ATOM 90 ND2 ASN A 7 3.272 8.355 -4.080 1.00 11.41 N ATOM 0 H ASN A 7 6.465 6.379 -6.943 1.00 22.15 H new ATOM 0 HA ASN A 7 6.917 8.475 -4.949 1.00 1.04 H new ATOM 0 HB2 ASN A 7 4.815 6.514 -5.631 1.00 72.31 H new ATOM 0 HB3 ASN A 7 5.139 6.603 -3.911 1.00 72.31 H new ATOM 0 HD21 ASN A 7 2.681 9.181 -3.986 1.00 11.41 H new ATOM 0 HD22 ASN A 7 2.989 7.474 -3.651 1.00 11.41 H new ATOM 97 N ALA A 8 8.737 6.168 -4.727 1.00 43.13 N ATOM 98 CA ALA A 8 9.666 5.355 -3.952 1.00 0.22 C ATOM 99 C ALA A 8 9.925 5.974 -2.582 1.00 64.43 C ATOM 100 O ALA A 8 10.168 5.264 -1.606 1.00 21.02 O ATOM 101 CB ALA A 8 10.973 5.179 -4.710 1.00 5.51 C ATOM 0 H ALA A 8 9.055 6.387 -5.671 1.00 43.13 H new ATOM 0 HA ALA A 8 9.213 4.375 -3.800 1.00 0.22 H new ATOM 0 HB1 ALA A 8 11.657 4.570 -4.119 1.00 5.51 H new ATOM 0 HB2 ALA A 8 10.778 4.686 -5.662 1.00 5.51 H new ATOM 0 HB3 ALA A 8 11.422 6.155 -4.893 1.00 5.51 H new ATOM 107 N TYR A 9 9.873 7.299 -2.518 1.00 3.33 N ATOM 108 CA TYR A 9 10.106 8.013 -1.268 1.00 11.42 C ATOM 109 C TYR A 9 9.200 7.483 -0.161 1.00 23.24 C ATOM 110 O TYR A 9 9.548 7.535 1.018 1.00 24.14 O ATOM 111 CB TYR A 9 9.870 9.512 -1.461 1.00 13.32 C ATOM 112 CG TYR A 9 11.059 10.366 -1.083 1.00 50.23 C ATOM 113 CD1 TYR A 9 12.046 10.667 -2.013 1.00 42.52 C ATOM 114 CD2 TYR A 9 11.195 10.873 0.203 1.00 33.35 C ATOM 115 CE1 TYR A 9 13.135 11.447 -1.672 1.00 72.43 C ATOM 116 CE2 TYR A 9 12.279 11.654 0.553 1.00 41.01 C ATOM 117 CZ TYR A 9 13.247 11.938 -0.388 1.00 73.33 C ATOM 118 OH TYR A 9 14.329 12.715 -0.045 1.00 52.41 O ATOM 0 H TYR A 9 9.672 7.901 -3.317 1.00 3.33 H new ATOM 0 HA TYR A 9 11.143 7.850 -0.974 1.00 11.42 H new ATOM 0 HB2 TYR A 9 9.615 9.700 -2.504 1.00 13.32 H new ATOM 0 HB3 TYR A 9 9.010 9.816 -0.863 1.00 13.32 H new ATOM 0 HD1 TYR A 9 11.961 10.285 -3.020 1.00 42.52 H new ATOM 0 HD2 TYR A 9 10.439 10.653 0.943 1.00 33.35 H new ATOM 0 HE1 TYR A 9 13.894 11.671 -2.407 1.00 72.43 H new ATOM 0 HE2 TYR A 9 12.368 12.040 1.558 1.00 41.01 H new ATOM 0 HH TYR A 9 14.256 12.981 0.895 1.00 52.41 H new ATOM 128 N GLU A 10 8.037 6.972 -0.551 1.00 34.13 N ATOM 129 CA GLU A 10 7.080 6.432 0.408 1.00 24.34 C ATOM 130 C GLU A 10 7.621 5.161 1.058 1.00 15.14 C ATOM 131 O GLU A 10 7.693 5.059 2.283 1.00 4.55 O ATOM 132 CB GLU A 10 5.745 6.138 -0.279 1.00 43.01 C ATOM 133 CG GLU A 10 4.770 5.363 0.591 1.00 1.11 C ATOM 134 CD GLU A 10 4.542 6.020 1.939 1.00 60.42 C ATOM 135 OE1 GLU A 10 4.644 7.262 2.018 1.00 62.13 O ATOM 136 OE2 GLU A 10 4.262 5.292 2.914 1.00 32.01 O ATOM 0 H GLU A 10 7.734 6.920 -1.524 1.00 34.13 H new ATOM 0 HA GLU A 10 6.922 7.179 1.186 1.00 24.34 H new ATOM 0 HB2 GLU A 10 5.284 7.080 -0.576 1.00 43.01 H new ATOM 0 HB3 GLU A 10 5.933 5.573 -1.192 1.00 43.01 H new ATOM 0 HG2 GLU A 10 3.817 5.272 0.070 1.00 1.11 H new ATOM 0 HG3 GLU A 10 5.149 4.352 0.743 1.00 1.11 H new ATOM 143 N CYS A 11 7.998 4.194 0.229 1.00 33.22 N ATOM 144 CA CYS A 11 8.530 2.929 0.721 1.00 63.11 C ATOM 145 C CYS A 11 9.885 3.134 1.393 1.00 33.44 C ATOM 146 O CYS A 11 10.286 2.351 2.255 1.00 1.31 O ATOM 147 CB CYS A 11 8.665 1.927 -0.428 1.00 1.32 C ATOM 148 SG CYS A 11 8.495 0.186 0.080 1.00 4.11 S ATOM 0 H CYS A 11 7.945 4.262 -0.787 1.00 33.22 H new ATOM 0 HA CYS A 11 7.833 2.533 1.460 1.00 63.11 H new ATOM 0 HB2 CYS A 11 7.909 2.150 -1.181 1.00 1.32 H new ATOM 0 HB3 CYS A 11 9.637 2.063 -0.902 1.00 1.32 H new ATOM 153 N ASP A 12 10.584 4.190 0.993 1.00 14.25 N ATOM 154 CA ASP A 12 11.892 4.499 1.558 1.00 43.42 C ATOM 155 C ASP A 12 11.760 5.010 2.989 1.00 10.41 C ATOM 156 O ASP A 12 12.294 4.413 3.924 1.00 44.34 O ATOM 157 CB ASP A 12 12.610 5.539 0.696 1.00 1.41 C ATOM 158 CG ASP A 12 13.806 6.150 1.401 1.00 35.20 C ATOM 159 OD1 ASP A 12 14.872 5.502 1.428 1.00 24.41 O ATOM 160 OD2 ASP A 12 13.674 7.275 1.926 1.00 11.34 O ATOM 0 H ASP A 12 10.267 4.846 0.280 1.00 14.25 H new ATOM 0 HA ASP A 12 12.480 3.581 1.573 1.00 43.42 H new ATOM 0 HB2 ASP A 12 12.939 5.072 -0.233 1.00 1.41 H new ATOM 0 HB3 ASP A 12 11.909 6.329 0.425 1.00 1.41 H new ATOM 165 N ARG A 13 11.046 6.119 3.152 1.00 35.05 N ATOM 166 CA ARG A 13 10.845 6.712 4.469 1.00 21.44 C ATOM 167 C ARG A 13 10.167 5.722 5.413 1.00 4.52 C ATOM 168 O ARG A 13 10.284 5.834 6.634 1.00 35.11 O ATOM 169 CB ARG A 13 10.003 7.984 4.357 1.00 44.02 C ATOM 170 CG ARG A 13 10.710 9.120 3.634 1.00 32.45 C ATOM 171 CD ARG A 13 10.696 10.398 4.458 1.00 31.22 C ATOM 172 NE ARG A 13 10.515 11.584 3.625 1.00 24.23 N ATOM 173 CZ ARG A 13 9.339 11.976 3.150 1.00 35.21 C ATOM 174 NH1 ARG A 13 8.244 11.280 3.424 1.00 31.15 N ATOM 175 NH2 ARG A 13 9.255 13.066 2.399 1.00 51.50 N ATOM 0 H ARG A 13 10.597 6.625 2.389 1.00 35.05 H new ATOM 0 HA ARG A 13 11.823 6.967 4.878 1.00 21.44 H new ATOM 0 HB2 ARG A 13 9.076 7.751 3.832 1.00 44.02 H new ATOM 0 HB3 ARG A 13 9.728 8.317 5.358 1.00 44.02 H new ATOM 0 HG2 ARG A 13 11.740 8.833 3.423 1.00 32.45 H new ATOM 0 HG3 ARG A 13 10.226 9.299 2.674 1.00 32.45 H new ATOM 0 HD2 ARG A 13 9.894 10.346 5.194 1.00 31.22 H new ATOM 0 HD3 ARG A 13 11.631 10.483 5.011 1.00 31.22 H new ATOM 0 HE ARG A 13 11.338 12.142 3.396 1.00 24.23 H new ATOM 0 HH11 ARG A 13 8.304 10.441 4.001 1.00 31.15 H new ATOM 0 HH12 ARG A 13 7.342 11.584 3.058 1.00 31.15 H new ATOM 0 HH21 ARG A 13 10.095 13.604 2.186 1.00 51.50 H new ATOM 0 HH22 ARG A 13 8.351 13.366 2.035 1.00 51.50 H new ATOM 189 N HIS A 14 9.459 4.755 4.839 1.00 10.13 N ATOM 190 CA HIS A 14 8.762 3.746 5.629 1.00 4.03 C ATOM 191 C HIS A 14 9.734 3.005 6.543 1.00 1.30 C ATOM 192 O HIS A 14 9.435 2.752 7.710 1.00 35.12 O ATOM 193 CB HIS A 14 8.049 2.753 4.712 1.00 70.43 C ATOM 194 CG HIS A 14 7.430 1.601 5.442 1.00 62.40 C ATOM 195 ND1 HIS A 14 6.083 1.527 5.728 1.00 4.14 N ATOM 196 CD2 HIS A 14 7.982 0.471 5.944 1.00 42.15 C ATOM 197 CE1 HIS A 14 5.834 0.403 6.376 1.00 70.00 C ATOM 198 NE2 HIS A 14 6.970 -0.256 6.519 1.00 75.31 N ATOM 0 H HIS A 14 9.353 4.649 3.830 1.00 10.13 H new ATOM 0 HA HIS A 14 8.022 4.253 6.249 1.00 4.03 H new ATOM 0 HB2 HIS A 14 7.273 3.278 4.155 1.00 70.43 H new ATOM 0 HB3 HIS A 14 8.762 2.369 3.982 1.00 70.43 H new ATOM 0 HD2 HIS A 14 9.025 0.193 5.900 1.00 42.15 H new ATOM 0 HE1 HIS A 14 4.866 0.078 6.729 1.00 70.00 H new ATOM 0 HE2 HIS A 14 7.077 -1.159 6.982 1.00 75.31 H new ATOM 206 N CYS A 15 10.899 2.660 6.004 1.00 33.14 N ATOM 207 CA CYS A 15 11.914 1.947 6.770 1.00 44.22 C ATOM 208 C CYS A 15 12.862 2.925 7.459 1.00 61.14 C ATOM 209 O CYS A 15 13.355 2.660 8.555 1.00 3.32 O ATOM 210 CB CYS A 15 12.707 1.010 5.857 1.00 74.55 C ATOM 211 SG CYS A 15 11.684 -0.223 4.989 1.00 34.33 S ATOM 0 H CYS A 15 11.163 2.863 5.040 1.00 33.14 H new ATOM 0 HA CYS A 15 11.409 1.357 7.535 1.00 44.22 H new ATOM 0 HB2 CYS A 15 13.243 1.607 5.119 1.00 74.55 H new ATOM 0 HB3 CYS A 15 13.458 0.490 6.452 1.00 74.55 H new ATOM 0 HG CYS A 15 12.123 -1.417 5.257 1.00 34.33 H new ATOM 216 N VAL A 16 13.112 4.056 6.807 1.00 3.32 N ATOM 217 CA VAL A 16 13.999 5.075 7.357 1.00 64.34 C ATOM 218 C VAL A 16 13.602 5.438 8.783 1.00 51.32 C ATOM 219 O VAL A 16 14.446 5.811 9.598 1.00 60.43 O ATOM 220 CB VAL A 16 13.993 6.350 6.493 1.00 62.23 C ATOM 221 CG1 VAL A 16 14.900 7.410 7.098 1.00 25.24 C ATOM 222 CG2 VAL A 16 14.413 6.028 5.066 1.00 2.43 C ATOM 0 H VAL A 16 12.713 4.290 5.898 1.00 3.32 H new ATOM 0 HA VAL A 16 15.004 4.652 7.360 1.00 64.34 H new ATOM 0 HB VAL A 16 12.978 6.746 6.468 1.00 62.23 H new ATOM 0 HG11 VAL A 16 14.883 8.303 6.474 1.00 25.24 H new ATOM 0 HG12 VAL A 16 14.550 7.660 8.099 1.00 25.24 H new ATOM 0 HG13 VAL A 16 15.919 7.027 7.155 1.00 25.24 H new ATOM 0 HG21 VAL A 16 14.403 6.940 4.469 1.00 2.43 H new ATOM 0 HG22 VAL A 16 15.418 5.607 5.069 1.00 2.43 H new ATOM 0 HG23 VAL A 16 13.719 5.306 4.636 1.00 2.43 H new ATOM 232 N SER A 17 12.311 5.327 9.078 1.00 54.41 N ATOM 233 CA SER A 17 11.800 5.648 10.406 1.00 73.34 C ATOM 234 C SER A 17 12.129 4.536 11.397 1.00 33.11 C ATOM 235 O SER A 17 12.478 4.797 12.548 1.00 11.45 O ATOM 236 CB SER A 17 10.287 5.869 10.353 1.00 32.33 C ATOM 237 OG SER A 17 9.710 5.193 9.249 1.00 24.43 O ATOM 0 H SER A 17 11.600 5.017 8.416 1.00 54.41 H new ATOM 0 HA SER A 17 12.282 6.566 10.743 1.00 73.34 H new ATOM 0 HB2 SER A 17 9.832 5.515 11.278 1.00 32.33 H new ATOM 0 HB3 SER A 17 10.075 6.936 10.281 1.00 32.33 H new ATOM 0 HG SER A 17 9.934 5.668 8.421 1.00 24.43 H new ATOM 243 N LYS A 18 12.015 3.293 10.942 1.00 74.13 N ATOM 244 CA LYS A 18 12.300 2.139 11.786 1.00 64.11 C ATOM 245 C LYS A 18 13.780 2.086 12.153 1.00 40.23 C ATOM 246 O LYS A 18 14.139 1.726 13.273 1.00 44.41 O ATOM 247 CB LYS A 18 11.894 0.847 11.073 1.00 23.24 C ATOM 248 CG LYS A 18 10.419 0.513 11.212 1.00 10.53 C ATOM 249 CD LYS A 18 9.626 0.977 10.002 1.00 41.21 C ATOM 250 CE LYS A 18 8.698 -0.115 9.492 1.00 40.41 C ATOM 251 NZ LYS A 18 7.348 -0.031 10.115 1.00 41.31 N ATOM 0 H LYS A 18 11.727 3.059 9.992 1.00 74.13 H new ATOM 0 HA LYS A 18 11.719 2.239 12.703 1.00 64.11 H new ATOM 0 HB2 LYS A 18 12.140 0.933 10.015 1.00 23.24 H new ATOM 0 HB3 LYS A 18 12.484 0.021 11.471 1.00 23.24 H new ATOM 0 HG2 LYS A 18 10.299 -0.563 11.336 1.00 10.53 H new ATOM 0 HG3 LYS A 18 10.022 0.984 12.111 1.00 10.53 H new ATOM 0 HD2 LYS A 18 9.042 1.859 10.265 1.00 41.21 H new ATOM 0 HD3 LYS A 18 10.312 1.274 9.208 1.00 41.21 H new ATOM 0 HE2 LYS A 18 8.604 -0.035 8.409 1.00 40.41 H new ATOM 0 HE3 LYS A 18 9.135 -1.091 9.703 1.00 40.41 H new ATOM 0 HZ1 LYS A 18 6.745 -0.792 9.742 1.00 41.31 H new ATOM 0 HZ2 LYS A 18 7.435 -0.133 11.146 1.00 41.31 H new ATOM 0 HZ3 LYS A 18 6.920 0.890 9.893 1.00 41.31 H new ATOM 265 N GLY A 19 14.635 2.449 11.201 1.00 54.03 N ATOM 266 CA GLY A 19 16.065 2.437 11.444 1.00 2.12 C ATOM 267 C GLY A 19 16.861 2.076 10.206 1.00 41.54 C ATOM 268 O GLY A 19 17.910 2.665 9.940 1.00 32.51 O ATOM 0 H GLY A 19 14.362 2.751 10.266 1.00 54.03 H new ATOM 0 HA2 GLY A 19 16.378 3.419 11.800 1.00 2.12 H new ATOM 0 HA3 GLY A 19 16.290 1.724 12.237 1.00 2.12 H new ATOM 272 N TYR A 20 16.364 1.107 9.447 1.00 72.54 N ATOM 273 CA TYR A 20 17.038 0.665 8.231 1.00 11.33 C ATOM 274 C TYR A 20 17.348 1.849 7.320 1.00 60.21 C ATOM 275 O TYR A 20 16.801 2.939 7.489 1.00 10.12 O ATOM 276 CB TYR A 20 16.175 -0.354 7.486 1.00 61.41 C ATOM 277 CG TYR A 20 15.681 -1.484 8.361 1.00 55.10 C ATOM 278 CD1 TYR A 20 16.550 -2.465 8.820 1.00 21.24 C ATOM 279 CD2 TYR A 20 14.343 -1.569 8.729 1.00 23.11 C ATOM 280 CE1 TYR A 20 16.102 -3.499 9.619 1.00 22.34 C ATOM 281 CE2 TYR A 20 13.887 -2.599 9.529 1.00 51.20 C ATOM 282 CZ TYR A 20 14.770 -3.562 9.971 1.00 10.31 C ATOM 283 OH TYR A 20 14.320 -4.589 10.768 1.00 22.40 O ATOM 0 H TYR A 20 15.496 0.612 9.652 1.00 72.54 H new ATOM 0 HA TYR A 20 17.978 0.194 8.517 1.00 11.33 H new ATOM 0 HB2 TYR A 20 15.317 0.158 7.050 1.00 61.41 H new ATOM 0 HB3 TYR A 20 16.751 -0.771 6.660 1.00 61.41 H new ATOM 0 HD1 TYR A 20 17.594 -2.419 8.548 1.00 21.24 H new ATOM 0 HD2 TYR A 20 13.649 -0.817 8.384 1.00 23.11 H new ATOM 0 HE1 TYR A 20 16.791 -4.254 9.966 1.00 22.34 H new ATOM 0 HE2 TYR A 20 12.845 -2.650 9.807 1.00 51.20 H new ATOM 0 HH TYR A 20 13.358 -4.485 10.923 1.00 22.40 H new ATOM 293 N THR A 21 18.230 1.626 6.351 1.00 65.12 N ATOM 294 CA THR A 21 18.615 2.672 5.412 1.00 42.11 C ATOM 295 C THR A 21 17.405 3.196 4.647 1.00 44.31 C ATOM 296 O THR A 21 17.360 4.364 4.263 1.00 50.14 O ATOM 297 CB THR A 21 19.665 2.165 4.405 1.00 12.00 C ATOM 298 OG1 THR A 21 20.180 3.261 3.640 1.00 35.24 O ATOM 299 CG2 THR A 21 19.061 1.127 3.471 1.00 44.23 C ATOM 0 H THR A 21 18.691 0.730 6.196 1.00 65.12 H new ATOM 0 HA THR A 21 19.048 3.481 6.000 1.00 42.11 H new ATOM 0 HB THR A 21 20.477 1.700 4.963 1.00 12.00 H new ATOM 0 HG1 THR A 21 20.848 2.930 3.003 1.00 35.24 H new ATOM 0 HG21 THR A 21 19.821 0.783 2.769 1.00 44.23 H new ATOM 0 HG22 THR A 21 18.697 0.281 4.054 1.00 44.23 H new ATOM 0 HG23 THR A 21 18.232 1.572 2.920 1.00 44.23 H new ATOM 307 N GLY A 22 16.425 2.325 4.429 1.00 22.42 N ATOM 308 CA GLY A 22 15.227 2.719 3.711 1.00 4.21 C ATOM 309 C GLY A 22 14.677 1.604 2.845 1.00 70.24 C ATOM 310 O GLY A 22 15.428 0.766 2.348 1.00 62.21 O ATOM 0 H GLY A 22 16.439 1.353 4.737 1.00 22.42 H new ATOM 0 HA2 GLY A 22 14.465 3.030 4.425 1.00 4.21 H new ATOM 0 HA3 GLY A 22 15.450 3.584 3.086 1.00 4.21 H new ATOM 314 N GLY A 23 13.360 1.592 2.664 1.00 73.12 N ATOM 315 CA GLY A 23 12.732 0.565 1.853 1.00 55.42 C ATOM 316 C GLY A 23 12.657 0.949 0.388 1.00 34.32 C ATOM 317 O GLY A 23 12.020 1.939 0.031 1.00 72.33 O ATOM 0 H GLY A 23 12.717 2.275 3.064 1.00 73.12 H new ATOM 0 HA2 GLY A 23 13.291 -0.365 1.954 1.00 55.42 H new ATOM 0 HA3 GLY A 23 11.726 0.375 2.228 1.00 55.42 H new ATOM 321 N ASN A 24 13.310 0.163 -0.462 1.00 5.34 N ATOM 322 CA ASN A 24 13.317 0.427 -1.896 1.00 10.31 C ATOM 323 C ASN A 24 12.757 -0.762 -2.670 1.00 53.24 C ATOM 324 O ASN A 24 12.784 -1.896 -2.193 1.00 33.42 O ATOM 325 CB ASN A 24 14.738 0.737 -2.372 1.00 73.32 C ATOM 326 CG ASN A 24 15.564 1.436 -1.310 1.00 61.30 C ATOM 327 OD1 ASN A 24 16.688 1.030 -1.016 1.00 25.24 O ATOM 328 ND2 ASN A 24 15.009 2.493 -0.729 1.00 34.30 N ATOM 0 H ASN A 24 13.841 -0.662 -0.182 1.00 5.34 H new ATOM 0 HA ASN A 24 12.682 1.292 -2.084 1.00 10.31 H new ATOM 0 HB2 ASN A 24 15.232 -0.191 -2.660 1.00 73.32 H new ATOM 0 HB3 ASN A 24 14.691 1.363 -3.263 1.00 73.32 H new ATOM 0 HD21 ASN A 24 15.517 3.004 -0.007 1.00 34.30 H new ATOM 0 HD22 ASN A 24 14.074 2.794 -1.004 1.00 34.30 H new ATOM 335 N CYS A 25 12.250 -0.494 -3.869 1.00 74.12 N ATOM 336 CA CYS A 25 11.683 -1.540 -4.711 1.00 73.52 C ATOM 337 C CYS A 25 12.694 -2.007 -5.754 1.00 24.41 C ATOM 338 O CYS A 25 13.543 -1.235 -6.199 1.00 64.13 O ATOM 339 CB CYS A 25 10.416 -1.036 -5.404 1.00 54.34 C ATOM 340 SG CYS A 25 9.217 -0.248 -4.281 1.00 71.50 S ATOM 0 H CYS A 25 12.220 0.439 -4.279 1.00 74.12 H new ATOM 0 HA CYS A 25 11.428 -2.386 -4.073 1.00 73.52 H new ATOM 0 HB2 CYS A 25 10.698 -0.321 -6.177 1.00 54.34 H new ATOM 0 HB3 CYS A 25 9.931 -1.874 -5.906 1.00 54.34 H new ATOM 345 N ARG A 26 12.597 -3.276 -6.138 1.00 51.23 N ATOM 346 CA ARG A 26 13.504 -3.846 -7.127 1.00 75.24 C ATOM 347 C ARG A 26 12.812 -4.945 -7.929 1.00 20.33 C ATOM 348 O ARG A 26 11.662 -5.291 -7.663 1.00 54.03 O ATOM 349 CB ARG A 26 14.751 -4.407 -6.443 1.00 63.40 C ATOM 350 CG ARG A 26 15.693 -3.335 -5.919 1.00 35.44 C ATOM 351 CD ARG A 26 16.243 -2.477 -7.047 1.00 10.13 C ATOM 352 NE ARG A 26 17.257 -1.538 -6.575 1.00 42.11 N ATOM 353 CZ ARG A 26 17.997 -0.787 -7.384 1.00 73.40 C ATOM 354 NH1 ARG A 26 17.836 -0.865 -8.698 1.00 35.43 N ATOM 355 NH2 ARG A 26 18.900 0.044 -6.879 1.00 74.41 N ATOM 0 H ARG A 26 11.900 -3.928 -5.779 1.00 51.23 H new ATOM 0 HA ARG A 26 13.801 -3.052 -7.812 1.00 75.24 H new ATOM 0 HB2 ARG A 26 14.444 -5.046 -5.615 1.00 63.40 H new ATOM 0 HB3 ARG A 26 15.290 -5.038 -7.150 1.00 63.40 H new ATOM 0 HG2 ARG A 26 15.166 -2.704 -5.204 1.00 35.44 H new ATOM 0 HG3 ARG A 26 16.517 -3.804 -5.382 1.00 35.44 H new ATOM 0 HD2 ARG A 26 16.673 -3.120 -7.815 1.00 10.13 H new ATOM 0 HD3 ARG A 26 15.427 -1.925 -7.514 1.00 10.13 H new ATOM 0 HE ARG A 26 17.405 -1.454 -5.569 1.00 42.11 H new ATOM 0 HH11 ARG A 26 17.143 -1.502 -9.090 1.00 35.43 H new ATOM 0 HH12 ARG A 26 18.405 -0.287 -9.317 1.00 35.43 H new ATOM 0 HH21 ARG A 26 19.027 0.107 -5.869 1.00 74.41 H new ATOM 0 HH22 ARG A 26 19.467 0.620 -7.501 1.00 74.41 H new ATOM 369 N GLY A 27 13.523 -5.491 -8.912 1.00 14.45 N ATOM 370 CA GLY A 27 12.961 -6.544 -9.737 1.00 10.12 C ATOM 371 C GLY A 27 13.290 -7.928 -9.214 1.00 11.04 C ATOM 372 O GLY A 27 13.531 -8.853 -9.990 1.00 4.40 O ATOM 0 H GLY A 27 14.478 -5.223 -9.151 1.00 14.45 H new ATOM 0 HA2 GLY A 27 11.879 -6.425 -9.785 1.00 10.12 H new ATOM 0 HA3 GLY A 27 13.338 -6.444 -10.755 1.00 10.12 H new ATOM 376 N LYS A 28 13.301 -8.072 -7.893 1.00 24.22 N ATOM 377 CA LYS A 28 13.604 -9.353 -7.265 1.00 73.01 C ATOM 378 C LYS A 28 12.735 -10.463 -7.848 1.00 63.23 C ATOM 379 O LYS A 28 13.155 -11.619 -7.921 1.00 50.51 O ATOM 380 CB LYS A 28 13.391 -9.266 -5.752 1.00 54.22 C ATOM 381 CG LYS A 28 12.099 -8.569 -5.359 1.00 64.10 C ATOM 382 CD LYS A 28 12.353 -7.145 -4.895 1.00 42.54 C ATOM 383 CE LYS A 28 12.587 -7.080 -3.394 1.00 21.31 C ATOM 384 NZ LYS A 28 13.782 -7.869 -2.984 1.00 60.14 N ATOM 0 H LYS A 28 13.103 -7.317 -7.236 1.00 24.22 H new ATOM 0 HA LYS A 28 14.649 -9.590 -7.466 1.00 73.01 H new ATOM 0 HB2 LYS A 28 13.392 -10.273 -5.335 1.00 54.22 H new ATOM 0 HB3 LYS A 28 14.231 -8.735 -5.305 1.00 54.22 H new ATOM 0 HG2 LYS A 28 11.417 -8.559 -6.209 1.00 64.10 H new ATOM 0 HG3 LYS A 28 11.609 -9.130 -4.563 1.00 64.10 H new ATOM 0 HD2 LYS A 28 13.220 -6.741 -5.417 1.00 42.54 H new ATOM 0 HD3 LYS A 28 11.501 -6.518 -5.159 1.00 42.54 H new ATOM 0 HE2 LYS A 28 12.717 -6.041 -3.091 1.00 21.31 H new ATOM 0 HE3 LYS A 28 11.707 -7.456 -2.873 1.00 21.31 H new ATOM 0 HZ1 LYS A 28 13.987 -7.692 -1.980 1.00 60.14 H new ATOM 0 HZ2 LYS A 28 13.594 -8.882 -3.125 1.00 60.14 H new ATOM 0 HZ3 LYS A 28 14.600 -7.585 -3.560 1.00 60.14 H new ATOM 398 N ILE A 29 11.525 -10.105 -8.263 1.00 51.03 N ATOM 399 CA ILE A 29 10.600 -11.071 -8.842 1.00 54.13 C ATOM 400 C ILE A 29 9.619 -10.392 -9.793 1.00 3.34 C ATOM 401 O ILE A 29 9.308 -10.919 -10.861 1.00 0.13 O ATOM 402 CB ILE A 29 9.807 -11.815 -7.751 1.00 64.54 C ATOM 403 CG1 ILE A 29 9.282 -10.827 -6.708 1.00 30.51 C ATOM 404 CG2 ILE A 29 10.679 -12.875 -7.094 1.00 31.10 C ATOM 405 CD1 ILE A 29 8.508 -11.486 -5.588 1.00 33.41 C ATOM 0 H ILE A 29 11.162 -9.153 -8.209 1.00 51.03 H new ATOM 0 HA ILE A 29 11.202 -11.790 -9.397 1.00 54.13 H new ATOM 0 HB ILE A 29 8.954 -12.310 -8.215 1.00 64.54 H new ATOM 0 HG12 ILE A 29 10.123 -10.278 -6.284 1.00 30.51 H new ATOM 0 HG13 ILE A 29 8.641 -10.097 -7.201 1.00 30.51 H new ATOM 0 HG21 ILE A 29 10.105 -13.393 -6.325 1.00 31.10 H new ATOM 0 HG22 ILE A 29 11.008 -13.592 -7.846 1.00 31.10 H new ATOM 0 HG23 ILE A 29 11.549 -12.400 -6.640 1.00 31.10 H new ATOM 0 HD11 ILE A 29 8.166 -10.726 -4.886 1.00 33.41 H new ATOM 0 HD12 ILE A 29 7.647 -12.012 -6.001 1.00 33.41 H new ATOM 0 HD13 ILE A 29 9.152 -12.196 -5.069 1.00 33.41 H new ATOM 417 N ARG A 30 9.137 -9.218 -9.397 1.00 44.12 N ATOM 418 CA ARG A 30 8.193 -8.466 -10.214 1.00 13.40 C ATOM 419 C ARG A 30 7.874 -7.118 -9.574 1.00 51.51 C ATOM 420 O ARG A 30 6.714 -6.808 -9.302 1.00 62.15 O ATOM 421 CB ARG A 30 6.904 -9.267 -10.410 1.00 2.33 C ATOM 422 CG ARG A 30 6.200 -8.975 -11.725 1.00 32.52 C ATOM 423 CD ARG A 30 5.921 -10.252 -12.502 1.00 62.42 C ATOM 424 NE ARG A 30 6.954 -10.522 -13.499 1.00 74.42 N ATOM 425 CZ ARG A 30 7.021 -11.649 -14.200 1.00 44.44 C ATOM 426 NH1 ARG A 30 6.121 -12.604 -14.015 1.00 22.21 N ATOM 427 NH2 ARG A 30 7.991 -11.820 -15.090 1.00 31.41 N ATOM 0 H ARG A 30 9.385 -8.768 -8.516 1.00 44.12 H new ATOM 0 HA ARG A 30 8.654 -8.288 -11.186 1.00 13.40 H new ATOM 0 HB2 ARG A 30 7.136 -10.331 -10.360 1.00 2.33 H new ATOM 0 HB3 ARG A 30 6.223 -9.051 -9.587 1.00 2.33 H new ATOM 0 HG2 ARG A 30 5.263 -8.454 -11.529 1.00 32.52 H new ATOM 0 HG3 ARG A 30 6.815 -8.308 -12.328 1.00 32.52 H new ATOM 0 HD2 ARG A 30 5.857 -11.091 -11.809 1.00 62.42 H new ATOM 0 HD3 ARG A 30 4.953 -10.172 -12.996 1.00 62.42 H new ATOM 0 HE ARG A 30 7.662 -9.807 -13.666 1.00 74.42 H new ATOM 0 HH11 ARG A 30 5.374 -12.475 -13.333 1.00 22.21 H new ATOM 0 HH12 ARG A 30 6.176 -13.468 -14.555 1.00 22.21 H new ATOM 0 HH21 ARG A 30 8.685 -11.086 -15.236 1.00 31.41 H new ATOM 0 HH22 ARG A 30 8.043 -12.685 -15.628 1.00 31.41 H new ATOM 441 N GLN A 31 8.911 -6.321 -9.336 1.00 62.31 N ATOM 442 CA GLN A 31 8.741 -5.007 -8.727 1.00 60.40 C ATOM 443 C GLN A 31 8.181 -5.131 -7.314 1.00 11.11 C ATOM 444 O GLN A 31 6.992 -4.906 -7.083 1.00 44.51 O ATOM 445 CB GLN A 31 7.814 -4.142 -9.582 1.00 12.20 C ATOM 446 CG GLN A 31 8.028 -2.649 -9.391 1.00 52.01 C ATOM 447 CD GLN A 31 8.791 -2.017 -10.538 1.00 64.55 C ATOM 448 OE1 GLN A 31 10.022 -2.039 -10.567 1.00 3.15 O ATOM 449 NE2 GLN A 31 8.063 -1.451 -11.493 1.00 45.45 N ATOM 0 H GLN A 31 9.877 -6.562 -9.556 1.00 62.31 H new ATOM 0 HA GLN A 31 9.720 -4.531 -8.670 1.00 60.40 H new ATOM 0 HB2 GLN A 31 7.965 -4.391 -10.632 1.00 12.20 H new ATOM 0 HB3 GLN A 31 6.779 -4.386 -9.342 1.00 12.20 H new ATOM 0 HG2 GLN A 31 7.061 -2.157 -9.289 1.00 52.01 H new ATOM 0 HG3 GLN A 31 8.571 -2.480 -8.461 1.00 52.01 H new ATOM 0 HE21 GLN A 31 7.045 -1.456 -11.429 1.00 45.45 H new ATOM 0 HE22 GLN A 31 8.522 -1.011 -12.291 1.00 45.45 H new ATOM 458 N THR A 32 9.045 -5.491 -6.369 1.00 53.05 N ATOM 459 CA THR A 32 8.636 -5.646 -4.979 1.00 63.11 C ATOM 460 C THR A 32 9.478 -4.771 -4.058 1.00 2.32 C ATOM 461 O THR A 32 10.654 -4.522 -4.325 1.00 1.41 O ATOM 462 CB THR A 32 8.750 -7.112 -4.520 1.00 71.25 C ATOM 463 OG1 THR A 32 8.026 -7.963 -5.416 1.00 63.24 O ATOM 464 CG2 THR A 32 8.212 -7.280 -3.108 1.00 32.44 C ATOM 0 H THR A 32 10.032 -5.681 -6.542 1.00 53.05 H new ATOM 0 HA THR A 32 7.593 -5.334 -4.920 1.00 63.11 H new ATOM 0 HB THR A 32 9.804 -7.391 -4.526 1.00 71.25 H new ATOM 0 HG1 THR A 32 7.436 -8.553 -4.902 1.00 63.24 H new ATOM 0 HG21 THR A 32 8.303 -8.323 -2.806 1.00 32.44 H new ATOM 0 HG22 THR A 32 8.784 -6.653 -2.424 1.00 32.44 H new ATOM 0 HG23 THR A 32 7.163 -6.985 -3.081 1.00 32.44 H new ATOM 472 N CYS A 33 8.870 -4.306 -2.972 1.00 34.44 N ATOM 473 CA CYS A 33 9.563 -3.458 -2.010 1.00 30.55 C ATOM 474 C CYS A 33 10.431 -4.295 -1.074 1.00 1.22 C ATOM 475 O CYS A 33 10.148 -5.468 -0.830 1.00 30.24 O ATOM 476 CB CYS A 33 8.555 -2.644 -1.196 1.00 72.41 C ATOM 477 SG CYS A 33 9.214 -1.073 -0.553 1.00 43.44 S ATOM 0 H CYS A 33 7.897 -4.503 -2.736 1.00 34.44 H new ATOM 0 HA CYS A 33 10.208 -2.776 -2.564 1.00 30.55 H new ATOM 0 HB2 CYS A 33 7.686 -2.433 -1.820 1.00 72.41 H new ATOM 0 HB3 CYS A 33 8.207 -3.249 -0.359 1.00 72.41 H new ATOM 482 N HIS A 34 11.490 -3.683 -0.553 1.00 14.44 N ATOM 483 CA HIS A 34 12.399 -4.370 0.357 1.00 2.13 C ATOM 484 C HIS A 34 13.207 -3.368 1.178 1.00 74.44 C ATOM 485 O HIS A 34 13.616 -2.323 0.672 1.00 15.54 O ATOM 486 CB HIS A 34 13.342 -5.284 -0.425 1.00 64.20 C ATOM 487 CG HIS A 34 14.186 -6.162 0.447 1.00 35.53 C ATOM 488 ND1 HIS A 34 15.431 -6.620 0.074 1.00 25.52 N ATOM 489 CD2 HIS A 34 13.956 -6.665 1.683 1.00 71.42 C ATOM 490 CE1 HIS A 34 15.931 -7.369 1.042 1.00 41.44 C ATOM 491 NE2 HIS A 34 15.055 -7.411 2.030 1.00 64.55 N ATOM 0 H HIS A 34 11.739 -2.713 -0.746 1.00 14.44 H new ATOM 0 HA HIS A 34 11.802 -4.975 1.040 1.00 2.13 H new ATOM 0 HB2 HIS A 34 12.754 -5.910 -1.096 1.00 64.20 H new ATOM 0 HB3 HIS A 34 13.993 -4.672 -1.049 1.00 64.20 H new ATOM 0 HD2 HIS A 34 13.072 -6.508 2.284 1.00 71.42 H new ATOM 0 HE1 HIS A 34 16.892 -7.862 1.028 1.00 41.44 H new ATOM 0 HE2 HIS A 34 15.176 -7.916 2.908 1.00 64.55 H new ATOM 499 N CYS A 35 13.432 -3.695 2.446 1.00 41.02 N ATOM 500 CA CYS A 35 14.189 -2.824 3.337 1.00 22.51 C ATOM 501 C CYS A 35 15.614 -3.339 3.519 1.00 42.01 C ATOM 502 O CYS A 35 15.826 -4.499 3.872 1.00 63.31 O ATOM 503 CB CYS A 35 13.494 -2.723 4.696 1.00 25.25 C ATOM 504 SG CYS A 35 12.020 -1.654 4.700 1.00 12.30 S ATOM 0 H CYS A 35 13.101 -4.557 2.880 1.00 41.02 H new ATOM 0 HA CYS A 35 14.234 -1.833 2.885 1.00 22.51 H new ATOM 0 HB2 CYS A 35 13.205 -3.723 5.019 1.00 25.25 H new ATOM 0 HB3 CYS A 35 14.206 -2.344 5.429 1.00 25.25 H new ATOM 0 HG CYS A 35 12.376 -0.423 4.481 1.00 12.30 H new ATOM 509 N TYR A 36 16.587 -2.468 3.276 1.00 41.14 N ATOM 510 CA TYR A 36 17.992 -2.834 3.410 1.00 0.01 C ATOM 511 C TYR A 36 18.562 -2.329 4.732 1.00 23.41 C ATOM 512 O TYR A 36 19.254 -3.060 5.440 1.00 53.30 O ATOM 513 CB TYR A 36 18.802 -2.267 2.243 1.00 63.50 C ATOM 514 CG TYR A 36 18.239 -2.623 0.886 1.00 61.23 C ATOM 515 CD1 TYR A 36 18.264 -3.933 0.423 1.00 33.43 C ATOM 516 CD2 TYR A 36 17.683 -1.650 0.065 1.00 2.52 C ATOM 517 CE1 TYR A 36 17.751 -4.263 -0.816 1.00 71.14 C ATOM 518 CE2 TYR A 36 17.167 -1.970 -1.175 1.00 72.32 C ATOM 519 CZ TYR A 36 17.203 -3.278 -1.612 1.00 21.34 C ATOM 520 OH TYR A 36 16.691 -3.602 -2.847 1.00 50.32 O ATOM 0 H TYR A 36 16.429 -1.503 2.985 1.00 41.14 H new ATOM 0 HA TYR A 36 18.061 -3.922 3.397 1.00 0.01 H new ATOM 0 HB2 TYR A 36 18.846 -1.182 2.336 1.00 63.50 H new ATOM 0 HB3 TYR A 36 19.826 -2.634 2.310 1.00 63.50 H new ATOM 0 HD1 TYR A 36 18.692 -4.707 1.043 1.00 33.43 H new ATOM 0 HD2 TYR A 36 17.654 -0.625 0.403 1.00 2.52 H new ATOM 0 HE1 TYR A 36 17.779 -5.286 -1.160 1.00 71.14 H new ATOM 0 HE2 TYR A 36 16.738 -1.201 -1.799 1.00 72.32 H new ATOM 0 HH TYR A 36 16.343 -2.794 -3.279 1.00 50.32 H new