USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.224 K(o=-0.22,f=-2.8!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.194 USER MOD Single : A 16 THR OG1 : rot 29:sc= 1.05 USER MOD Single : A 18 SER OG : rot -154:sc= 0.986 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.859 F(o=-1.4,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.894 0.019 -0.373 1.00 61.53 N ATOM 2 CA CYS A 1 2.150 -0.300 -1.041 1.00 24.34 C ATOM 3 C CYS A 1 2.048 -1.626 -1.789 1.00 34.21 C ATOM 4 O CYS A 1 2.599 -1.781 -2.878 1.00 22.14 O ATOM 5 CB CYS A 1 3.291 -0.363 -0.023 1.00 30.51 C ATOM 6 SG CYS A 1 4.775 0.573 -0.510 1.00 44.25 S ATOM 0 HA CYS A 1 2.359 0.489 -1.764 1.00 24.34 H new ATOM 0 HB2 CYS A 1 2.932 0.018 0.933 1.00 30.51 H new ATOM 0 HB3 CYS A 1 3.567 -1.406 0.133 1.00 30.51 H new ATOM 11 N GLY A 2 1.337 -2.581 -1.196 1.00 55.40 N ATOM 12 CA GLY A 2 1.174 -3.881 -1.820 1.00 51.41 C ATOM 13 C GLY A 2 2.483 -4.636 -1.935 1.00 71.32 C ATOM 14 O GLY A 2 2.909 -4.987 -3.035 1.00 4.31 O ATOM 0 H GLY A 2 0.871 -2.477 -0.295 1.00 55.40 H new ATOM 0 HA2 GLY A 2 0.466 -4.473 -1.240 1.00 51.41 H new ATOM 0 HA3 GLY A 2 0.743 -3.753 -2.813 1.00 51.41 H new ATOM 18 N GLU A 3 3.122 -4.886 -0.797 1.00 22.42 N ATOM 19 CA GLU A 3 4.392 -5.603 -0.776 1.00 71.21 C ATOM 20 C GLU A 3 4.421 -6.626 0.356 1.00 74.42 C ATOM 21 O GLU A 3 3.414 -6.857 1.026 1.00 14.03 O ATOM 22 CB GLU A 3 5.555 -4.621 -0.620 1.00 71.23 C ATOM 23 CG GLU A 3 5.657 -3.614 -1.754 1.00 24.44 C ATOM 24 CD GLU A 3 6.726 -3.981 -2.765 1.00 20.30 C ATOM 25 OE1 GLU A 3 6.680 -5.113 -3.292 1.00 11.23 O ATOM 26 OE2 GLU A 3 7.608 -3.138 -3.030 1.00 11.15 O ATOM 0 H GLU A 3 2.782 -4.603 0.122 1.00 22.42 H new ATOM 0 HA GLU A 3 4.497 -6.132 -1.723 1.00 71.21 H new ATOM 0 HB2 GLU A 3 5.443 -4.085 0.322 1.00 71.23 H new ATOM 0 HB3 GLU A 3 6.488 -5.182 -0.558 1.00 71.23 H new ATOM 0 HG2 GLU A 3 4.694 -3.542 -2.259 1.00 24.44 H new ATOM 0 HG3 GLU A 3 5.875 -2.629 -1.342 1.00 24.44 H new ATOM 33 N THR A 4 5.582 -7.239 0.563 1.00 45.50 N ATOM 34 CA THR A 4 5.743 -8.238 1.611 1.00 24.13 C ATOM 35 C THR A 4 7.123 -8.145 2.252 1.00 23.14 C ATOM 36 O THR A 4 8.142 -8.149 1.561 1.00 61.12 O ATOM 37 CB THR A 4 5.539 -9.664 1.065 1.00 52.53 C ATOM 38 OG1 THR A 4 5.597 -9.653 -0.366 1.00 53.51 O ATOM 39 CG2 THR A 4 4.202 -10.231 1.519 1.00 43.41 C ATOM 0 H THR A 4 6.425 -7.061 0.018 1.00 45.50 H new ATOM 0 HA THR A 4 4.981 -8.032 2.363 1.00 24.13 H new ATOM 0 HB THR A 4 6.336 -10.297 1.456 1.00 52.53 H new ATOM 0 HG1 THR A 4 5.468 -10.563 -0.706 1.00 53.51 H new ATOM 0 HG21 THR A 4 4.080 -11.239 1.121 1.00 43.41 H new ATOM 0 HG22 THR A 4 4.172 -10.265 2.608 1.00 43.41 H new ATOM 0 HG23 THR A 4 3.395 -9.597 1.153 1.00 43.41 H new ATOM 47 N CYS A 5 7.150 -8.062 3.578 1.00 22.14 N ATOM 48 CA CYS A 5 8.405 -7.968 4.314 1.00 64.41 C ATOM 49 C CYS A 5 8.508 -9.077 5.358 1.00 42.22 C ATOM 50 O CYS A 5 8.741 -8.814 6.538 1.00 52.33 O ATOM 51 CB CYS A 5 8.523 -6.602 4.992 1.00 53.22 C ATOM 52 SG CYS A 5 7.142 -6.207 6.112 1.00 14.50 S ATOM 0 H CYS A 5 6.316 -8.058 4.165 1.00 22.14 H new ATOM 0 HA CYS A 5 9.223 -8.085 3.603 1.00 64.41 H new ATOM 0 HB2 CYS A 5 9.455 -6.567 5.556 1.00 53.22 H new ATOM 0 HB3 CYS A 5 8.586 -5.831 4.224 1.00 53.22 H new ATOM 57 N VAL A 6 8.333 -10.318 4.914 1.00 4.34 N ATOM 58 CA VAL A 6 8.408 -11.467 5.809 1.00 53.31 C ATOM 59 C VAL A 6 9.706 -11.458 6.608 1.00 61.22 C ATOM 60 O VAL A 6 9.746 -11.908 7.752 1.00 63.30 O ATOM 61 CB VAL A 6 8.305 -12.792 5.030 1.00 5.33 C ATOM 62 CG1 VAL A 6 6.991 -12.863 4.268 1.00 62.11 C ATOM 63 CG2 VAL A 6 9.488 -12.947 4.086 1.00 1.02 C ATOM 0 H VAL A 6 8.138 -10.553 3.941 1.00 4.34 H new ATOM 0 HA VAL A 6 7.564 -11.391 6.494 1.00 53.31 H new ATOM 0 HB VAL A 6 8.328 -13.616 5.743 1.00 5.33 H new ATOM 0 HG11 VAL A 6 6.936 -13.806 3.724 1.00 62.11 H new ATOM 0 HG12 VAL A 6 6.159 -12.800 4.970 1.00 62.11 H new ATOM 0 HG13 VAL A 6 6.934 -12.034 3.563 1.00 62.11 H new ATOM 0 HG21 VAL A 6 9.400 -13.888 3.543 1.00 1.02 H new ATOM 0 HG22 VAL A 6 9.499 -12.119 3.377 1.00 1.02 H new ATOM 0 HG23 VAL A 6 10.414 -12.945 4.660 1.00 1.02 H new ATOM 73 N GLY A 7 10.768 -10.942 5.996 1.00 52.30 N ATOM 74 CA GLY A 7 12.054 -10.884 6.665 1.00 2.41 C ATOM 75 C GLY A 7 12.095 -9.829 7.753 1.00 35.35 C ATOM 76 O GLY A 7 12.878 -9.930 8.697 1.00 70.34 O ATOM 0 H GLY A 7 10.760 -10.563 5.049 1.00 52.30 H new ATOM 0 HA2 GLY A 7 12.278 -11.858 7.099 1.00 2.41 H new ATOM 0 HA3 GLY A 7 12.833 -10.675 5.931 1.00 2.41 H new ATOM 80 N GLY A 8 11.248 -8.812 7.622 1.00 31.41 N ATOM 81 CA GLY A 8 11.208 -7.749 8.608 1.00 15.35 C ATOM 82 C GLY A 8 11.975 -6.519 8.166 1.00 4.35 C ATOM 83 O GLY A 8 12.674 -5.892 8.965 1.00 75.53 O ATOM 0 H GLY A 8 10.589 -8.706 6.851 1.00 31.41 H new ATOM 0 HA2 GLY A 8 10.171 -7.476 8.802 1.00 15.35 H new ATOM 0 HA3 GLY A 8 11.623 -8.114 9.548 1.00 15.35 H new ATOM 87 N THR A 9 11.849 -6.171 6.890 1.00 52.05 N ATOM 88 CA THR A 9 12.538 -5.010 6.342 1.00 44.14 C ATOM 89 C THR A 9 11.732 -4.371 5.217 1.00 35.20 C ATOM 90 O THR A 9 11.703 -4.877 4.095 1.00 43.24 O ATOM 91 CB THR A 9 13.934 -5.385 5.808 1.00 73.43 C ATOM 92 OG1 THR A 9 14.481 -4.295 5.059 1.00 44.24 O ATOM 93 CG2 THR A 9 13.861 -6.625 4.929 1.00 22.11 C ATOM 0 H THR A 9 11.275 -6.677 6.216 1.00 52.05 H new ATOM 0 HA THR A 9 12.648 -4.295 7.157 1.00 44.14 H new ATOM 0 HB THR A 9 14.579 -5.600 6.660 1.00 73.43 H new ATOM 0 HG1 THR A 9 15.369 -4.541 4.725 1.00 44.24 H new ATOM 0 HG21 THR A 9 14.858 -6.871 4.563 1.00 22.11 H new ATOM 0 HG22 THR A 9 13.471 -7.461 5.510 1.00 22.11 H new ATOM 0 HG23 THR A 9 13.201 -6.433 4.083 1.00 22.11 H new ATOM 101 N CYS A 10 11.077 -3.257 5.524 1.00 15.44 N ATOM 102 CA CYS A 10 10.269 -2.548 4.540 1.00 54.45 C ATOM 103 C CYS A 10 10.239 -1.051 4.836 1.00 33.02 C ATOM 104 O CYS A 10 9.237 -0.380 4.594 1.00 53.20 O ATOM 105 CB CYS A 10 8.843 -3.104 4.522 1.00 4.24 C ATOM 106 SG CYS A 10 8.194 -3.435 2.853 1.00 44.12 S ATOM 0 H CYS A 10 11.090 -2.825 6.448 1.00 15.44 H new ATOM 0 HA CYS A 10 10.722 -2.698 3.560 1.00 54.45 H new ATOM 0 HB2 CYS A 10 8.818 -4.028 5.100 1.00 4.24 H new ATOM 0 HB3 CYS A 10 8.182 -2.396 5.023 1.00 4.24 H new ATOM 111 N ASN A 11 11.345 -0.536 5.362 1.00 2.51 N ATOM 112 CA ASN A 11 11.446 0.881 5.692 1.00 1.44 C ATOM 113 C ASN A 11 11.744 1.710 4.447 1.00 54.54 C ATOM 114 O ASN A 11 12.898 2.029 4.160 1.00 41.41 O ATOM 115 CB ASN A 11 12.538 1.106 6.741 1.00 70.45 C ATOM 116 CG ASN A 11 13.855 0.463 6.350 1.00 32.43 C ATOM 117 OD1 ASN A 11 13.988 -0.761 6.359 1.00 35.35 O ATOM 118 ND2 ASN A 11 14.836 1.288 6.005 1.00 25.41 N ATOM 0 H ASN A 11 12.184 -1.078 5.569 1.00 2.51 H new ATOM 0 HA ASN A 11 10.488 1.202 6.100 1.00 1.44 H new ATOM 0 HB2 ASN A 11 12.687 2.176 6.883 1.00 70.45 H new ATOM 0 HB3 ASN A 11 12.208 0.701 7.698 1.00 70.45 H new ATOM 0 HD21 ASN A 11 15.745 0.914 5.733 1.00 25.41 H new ATOM 0 HD22 ASN A 11 14.681 2.296 6.012 1.00 25.41 H new ATOM 125 N THR A 12 10.694 2.058 3.709 1.00 74.33 N ATOM 126 CA THR A 12 10.841 2.849 2.494 1.00 63.13 C ATOM 127 C THR A 12 10.278 4.253 2.680 1.00 1.12 C ATOM 128 O THR A 12 9.447 4.504 3.553 1.00 22.24 O ATOM 129 CB THR A 12 10.137 2.180 1.299 1.00 73.15 C ATOM 130 OG1 THR A 12 9.161 1.243 1.767 1.00 32.41 O ATOM 131 CG2 THR A 12 11.143 1.469 0.406 1.00 33.21 C ATOM 0 H THR A 12 9.732 1.804 3.932 1.00 74.33 H new ATOM 0 HA THR A 12 11.909 2.914 2.287 1.00 63.13 H new ATOM 0 HB THR A 12 9.643 2.957 0.716 1.00 73.15 H new ATOM 0 HG1 THR A 12 8.717 0.823 1.001 1.00 32.41 H new ATOM 0 HG21 THR A 12 10.622 1.004 -0.431 1.00 33.21 H new ATOM 0 HG22 THR A 12 11.867 2.190 0.027 1.00 33.21 H new ATOM 0 HG23 THR A 12 11.662 0.702 0.981 1.00 33.21 H new ATOM 139 N PRO A 13 10.739 5.192 1.841 1.00 54.52 N ATOM 140 CA PRO A 13 10.293 6.588 1.893 1.00 33.00 C ATOM 141 C PRO A 13 8.846 6.752 1.439 1.00 63.33 C ATOM 142 O PRO A 13 8.581 7.048 0.274 1.00 32.45 O ATOM 143 CB PRO A 13 11.241 7.300 0.925 1.00 21.21 C ATOM 144 CG PRO A 13 11.683 6.238 -0.022 1.00 55.22 C ATOM 145 CD PRO A 13 11.730 4.965 0.776 1.00 73.42 C ATOM 0 HA PRO A 13 10.319 6.986 2.907 1.00 33.00 H new ATOM 0 HB2 PRO A 13 10.736 8.112 0.402 1.00 21.21 H new ATOM 0 HB3 PRO A 13 12.089 7.739 1.452 1.00 21.21 H new ATOM 0 HG2 PRO A 13 10.990 6.149 -0.859 1.00 55.22 H new ATOM 0 HG3 PRO A 13 12.661 6.472 -0.442 1.00 55.22 H new ATOM 0 HD2 PRO A 13 11.473 4.099 0.166 1.00 73.42 H new ATOM 0 HD3 PRO A 13 12.724 4.783 1.184 1.00 73.42 H new ATOM 153 N GLY A 14 7.914 6.558 2.366 1.00 34.43 N ATOM 154 CA GLY A 14 6.505 6.689 2.041 1.00 24.42 C ATOM 155 C GLY A 14 5.738 5.399 2.258 1.00 40.45 C ATOM 156 O GLY A 14 4.545 5.321 1.962 1.00 62.01 O ATOM 0 H GLY A 14 8.109 6.312 3.337 1.00 34.43 H new ATOM 0 HA2 GLY A 14 6.066 7.477 2.653 1.00 24.42 H new ATOM 0 HA3 GLY A 14 6.402 6.999 1.001 1.00 24.42 H new ATOM 160 N CYS A 15 6.423 4.384 2.773 1.00 1.43 N ATOM 161 CA CYS A 15 5.800 3.091 3.027 1.00 10.12 C ATOM 162 C CYS A 15 6.341 2.470 4.312 1.00 74.42 C ATOM 163 O CYS A 15 7.477 2.727 4.710 1.00 43.53 O ATOM 164 CB CYS A 15 6.041 2.145 1.849 1.00 2.22 C ATOM 165 SG CYS A 15 4.803 2.281 0.520 1.00 15.54 S ATOM 0 H CYS A 15 7.411 4.432 3.023 1.00 1.43 H new ATOM 0 HA CYS A 15 4.728 3.249 3.144 1.00 10.12 H new ATOM 0 HB2 CYS A 15 7.028 2.345 1.433 1.00 2.22 H new ATOM 0 HB3 CYS A 15 6.052 1.119 2.217 1.00 2.22 H new ATOM 170 N THR A 16 5.518 1.649 4.957 1.00 20.44 N ATOM 171 CA THR A 16 5.912 0.991 6.197 1.00 70.33 C ATOM 172 C THR A 16 5.729 -0.520 6.100 1.00 51.51 C ATOM 173 O THR A 16 5.048 -1.016 5.202 1.00 31.43 O ATOM 174 CB THR A 16 5.101 1.519 7.395 1.00 23.23 C ATOM 175 OG1 THR A 16 3.718 1.627 7.042 1.00 41.45 O ATOM 176 CG2 THR A 16 5.623 2.875 7.846 1.00 53.11 C ATOM 0 H THR A 16 4.575 1.424 4.641 1.00 20.44 H new ATOM 0 HA THR A 16 6.967 1.217 6.354 1.00 70.33 H new ATOM 0 HB THR A 16 5.210 0.813 8.219 1.00 23.23 H new ATOM 0 HG1 THR A 16 3.503 0.963 6.354 1.00 41.45 H new ATOM 0 HG21 THR A 16 5.035 3.228 8.693 1.00 53.11 H new ATOM 0 HG22 THR A 16 6.668 2.782 8.143 1.00 53.11 H new ATOM 0 HG23 THR A 16 5.541 3.588 7.025 1.00 53.11 H new ATOM 184 N CYS A 17 6.340 -1.246 7.030 1.00 43.24 N ATOM 185 CA CYS A 17 6.245 -2.700 7.050 1.00 70.42 C ATOM 186 C CYS A 17 5.035 -3.155 7.861 1.00 1.01 C ATOM 187 O CYS A 17 4.647 -2.506 8.833 1.00 71.34 O ATOM 188 CB CYS A 17 7.522 -3.308 7.634 1.00 71.14 C ATOM 189 SG CYS A 17 7.557 -5.129 7.611 1.00 75.34 S ATOM 0 H CYS A 17 6.907 -0.850 7.780 1.00 43.24 H new ATOM 0 HA CYS A 17 6.123 -3.045 6.023 1.00 70.42 H new ATOM 0 HB2 CYS A 17 8.379 -2.932 7.075 1.00 71.14 H new ATOM 0 HB3 CYS A 17 7.637 -2.966 8.663 1.00 71.14 H new ATOM 194 N SER A 18 4.444 -4.274 7.455 1.00 31.11 N ATOM 195 CA SER A 18 3.276 -4.814 8.142 1.00 62.25 C ATOM 196 C SER A 18 3.293 -6.340 8.124 1.00 40.42 C ATOM 197 O SER A 18 2.331 -6.977 7.696 1.00 54.31 O ATOM 198 CB SER A 18 1.992 -4.299 7.489 1.00 34.44 C ATOM 199 OG SER A 18 2.006 -2.887 7.379 1.00 4.30 O ATOM 0 H SER A 18 4.754 -4.824 6.654 1.00 31.11 H new ATOM 0 HA SER A 18 3.307 -4.480 9.179 1.00 62.25 H new ATOM 0 HB2 SER A 18 1.880 -4.743 6.500 1.00 34.44 H new ATOM 0 HB3 SER A 18 1.130 -4.612 8.078 1.00 34.44 H new ATOM 0 HG SER A 18 1.085 -2.552 7.354 1.00 4.30 H new ATOM 205 N TRP A 19 4.393 -6.918 8.591 1.00 2.05 N ATOM 206 CA TRP A 19 4.536 -8.369 8.630 1.00 45.02 C ATOM 207 C TRP A 19 3.197 -9.041 8.913 1.00 44.13 C ATOM 208 O TRP A 19 2.415 -8.591 9.750 1.00 20.42 O ATOM 209 CB TRP A 19 5.559 -8.773 9.693 1.00 32.23 C ATOM 210 CG TRP A 19 6.039 -10.186 9.549 1.00 13.34 C ATOM 211 CD1 TRP A 19 7.152 -10.609 8.880 1.00 34.15 C ATOM 212 CD2 TRP A 19 5.419 -11.360 10.085 1.00 22.11 C ATOM 213 NE1 TRP A 19 7.261 -11.976 8.968 1.00 2.01 N ATOM 214 CE2 TRP A 19 6.211 -12.460 9.703 1.00 63.34 C ATOM 215 CE3 TRP A 19 4.274 -11.589 10.852 1.00 31.22 C ATOM 216 CZ2 TRP A 19 5.892 -13.767 10.061 1.00 62.30 C ATOM 217 CZ3 TRP A 19 3.958 -12.887 11.207 1.00 44.01 C ATOM 218 CH2 TRP A 19 4.765 -13.962 10.812 1.00 21.52 C ATOM 0 H TRP A 19 5.199 -6.405 8.948 1.00 2.05 H new ATOM 0 HA TRP A 19 4.888 -8.701 7.653 1.00 45.02 H new ATOM 0 HB2 TRP A 19 6.414 -8.099 9.639 1.00 32.23 H new ATOM 0 HB3 TRP A 19 5.115 -8.646 10.681 1.00 32.23 H new ATOM 0 HD1 TRP A 19 7.844 -9.964 8.359 1.00 34.15 H new ATOM 0 HE1 TRP A 19 8.003 -12.539 8.553 1.00 2.01 H new ATOM 0 HE3 TRP A 19 3.647 -10.766 11.162 1.00 31.22 H new ATOM 0 HZ2 TRP A 19 6.512 -14.597 9.757 1.00 62.30 H new ATOM 0 HZ3 TRP A 19 3.074 -13.076 11.799 1.00 44.01 H new ATOM 0 HH2 TRP A 19 4.492 -14.965 11.106 1.00 21.52 H new ATOM 229 N PRO A 20 2.925 -10.144 8.199 1.00 10.34 N ATOM 230 CA PRO A 20 3.848 -10.688 7.199 1.00 4.24 C ATOM 231 C PRO A 20 3.957 -9.798 5.966 1.00 71.12 C ATOM 232 O PRO A 20 5.044 -9.604 5.421 1.00 31.33 O ATOM 233 CB PRO A 20 3.221 -12.035 6.833 1.00 21.33 C ATOM 234 CG PRO A 20 1.771 -11.872 7.133 1.00 10.02 C ATOM 235 CD PRO A 20 1.694 -10.944 8.314 1.00 63.10 C ATOM 0 HA PRO A 20 4.865 -10.766 7.583 1.00 4.24 H new ATOM 0 HB2 PRO A 20 3.383 -12.275 5.782 1.00 21.33 H new ATOM 0 HB3 PRO A 20 3.657 -12.846 7.416 1.00 21.33 H new ATOM 0 HG2 PRO A 20 1.239 -11.458 6.276 1.00 10.02 H new ATOM 0 HG3 PRO A 20 1.309 -12.833 7.361 1.00 10.02 H new ATOM 0 HD2 PRO A 20 0.803 -10.318 8.276 1.00 63.10 H new ATOM 0 HD3 PRO A 20 1.658 -11.493 9.255 1.00 63.10 H new ATOM 243 N VAL A 21 2.823 -9.258 5.529 1.00 22.44 N ATOM 244 CA VAL A 21 2.791 -8.387 4.361 1.00 63.45 C ATOM 245 C VAL A 21 3.524 -7.078 4.631 1.00 54.11 C ATOM 246 O VAL A 21 4.194 -6.928 5.653 1.00 60.11 O ATOM 247 CB VAL A 21 1.345 -8.075 3.932 1.00 21.25 C ATOM 248 CG1 VAL A 21 0.555 -9.361 3.743 1.00 71.05 C ATOM 249 CG2 VAL A 21 0.671 -7.171 4.954 1.00 71.44 C ATOM 0 H VAL A 21 1.914 -9.409 5.967 1.00 22.44 H new ATOM 0 HA VAL A 21 3.293 -8.921 3.554 1.00 63.45 H new ATOM 0 HB VAL A 21 1.372 -7.550 2.977 1.00 21.25 H new ATOM 0 HG11 VAL A 21 -0.464 -9.121 3.440 1.00 71.05 H new ATOM 0 HG12 VAL A 21 1.029 -9.969 2.972 1.00 71.05 H new ATOM 0 HG13 VAL A 21 0.533 -9.916 4.681 1.00 71.05 H new ATOM 0 HG21 VAL A 21 -0.350 -6.960 4.636 1.00 71.44 H new ATOM 0 HG22 VAL A 21 0.654 -7.668 5.924 1.00 71.44 H new ATOM 0 HG23 VAL A 21 1.226 -6.236 5.035 1.00 71.44 H new ATOM 259 N CYS A 22 3.391 -6.131 3.708 1.00 13.24 N ATOM 260 CA CYS A 22 4.039 -4.832 3.846 1.00 63.42 C ATOM 261 C CYS A 22 3.165 -3.724 3.268 1.00 55.52 C ATOM 262 O CYS A 22 2.495 -3.912 2.253 1.00 11.21 O ATOM 263 CB CYS A 22 5.399 -4.842 3.145 1.00 3.51 C ATOM 264 SG CYS A 22 6.240 -3.226 3.133 1.00 42.53 S ATOM 0 H CYS A 22 2.840 -6.239 2.856 1.00 13.24 H new ATOM 0 HA CYS A 22 4.186 -4.637 4.908 1.00 63.42 H new ATOM 0 HB2 CYS A 22 6.043 -5.572 3.636 1.00 3.51 H new ATOM 0 HB3 CYS A 22 5.263 -5.177 2.117 1.00 3.51 H new ATOM 269 N GLY A 23 3.176 -2.566 3.922 1.00 24.02 N ATOM 270 CA GLY A 23 2.381 -1.444 3.459 1.00 10.02 C ATOM 271 C GLY A 23 2.105 -0.436 4.558 1.00 61.54 C ATOM 272 O GLY A 23 2.930 0.436 4.831 1.00 11.03 O ATOM 0 H GLY A 23 3.722 -2.385 4.765 1.00 24.02 H new ATOM 0 HA2 GLY A 23 2.900 -0.949 2.638 1.00 10.02 H new ATOM 0 HA3 GLY A 23 1.435 -1.812 3.062 1.00 10.02 H new ATOM 276 N HIS A 24 0.941 -0.555 5.188 1.00 11.33 N ATOM 277 CA HIS A 24 0.558 0.354 6.263 1.00 53.23 C ATOM 278 C HIS A 24 -0.317 -0.357 7.290 1.00 34.42 C ATOM 279 O HIS A 24 -0.485 -1.576 7.240 1.00 22.24 O ATOM 280 CB HIS A 24 -0.184 1.565 5.695 1.00 21.21 C ATOM 281 CG HIS A 24 0.539 2.236 4.568 1.00 61.41 C ATOM 282 ND1 HIS A 24 0.588 1.941 3.248 1.00 73.53 N flip ATOM 283 CD2 HIS A 24 1.331 3.352 4.740 1.00 63.13 C flip ATOM 284 CE1 HIS A 24 1.399 2.875 2.652 1.00 41.23 C flip ATOM 285 NE2 HIS A 24 1.834 3.715 3.574 1.00 43.22 N flip ATOM 0 H HIS A 24 0.247 -1.271 4.973 1.00 11.33 H new ATOM 0 HA HIS A 24 1.467 0.694 6.759 1.00 53.23 H new ATOM 0 HB2 HIS A 24 -1.167 1.248 5.347 1.00 21.21 H new ATOM 0 HB3 HIS A 24 -0.346 2.289 6.494 1.00 21.21 H new ATOM 0 HD2 HIS A 24 1.512 3.851 5.681 1.00 63.13 H new ATOM 0 HE1 HIS A 24 1.642 2.916 1.600 1.00 41.23 H new ATOM 0 HE2 HIS A 24 2.453 4.509 3.413 1.00 43.22 H new ATOM 293 N PHE A 25 -0.873 0.411 8.221 1.00 3.32 N ATOM 294 CA PHE A 25 -1.729 -0.146 9.262 1.00 51.13 C ATOM 295 C PHE A 25 -3.196 0.171 8.986 1.00 31.11 C ATOM 296 O PHE A 25 -4.090 -0.569 9.398 1.00 1.31 O ATOM 297 CB PHE A 25 -1.326 0.403 10.632 1.00 62.12 C ATOM 298 CG PHE A 25 -2.062 -0.237 11.774 1.00 23.11 C ATOM 299 CD1 PHE A 25 -1.579 -1.394 12.365 1.00 14.21 C ATOM 300 CD2 PHE A 25 -3.236 0.318 12.257 1.00 71.34 C ATOM 301 CE1 PHE A 25 -2.254 -1.985 13.417 1.00 60.13 C ATOM 302 CE2 PHE A 25 -3.915 -0.269 13.308 1.00 4.21 C ATOM 303 CZ PHE A 25 -3.424 -1.422 13.888 1.00 23.31 C ATOM 0 H PHE A 25 -0.746 1.422 8.276 1.00 3.32 H new ATOM 0 HA PHE A 25 -1.602 -1.229 9.261 1.00 51.13 H new ATOM 0 HB2 PHE A 25 -0.255 0.256 10.773 1.00 62.12 H new ATOM 0 HB3 PHE A 25 -1.506 1.478 10.651 1.00 62.12 H new ATOM 0 HD1 PHE A 25 -0.665 -1.839 12.000 1.00 14.21 H new ATOM 0 HD2 PHE A 25 -3.625 1.220 11.807 1.00 71.34 H new ATOM 0 HE1 PHE A 25 -1.867 -2.886 13.870 1.00 60.13 H new ATOM 0 HE2 PHE A 25 -4.829 0.174 13.675 1.00 4.21 H new ATOM 0 HZ PHE A 25 -3.954 -1.883 14.709 1.00 23.31 H new ATOM 313 N ARG A 26 -3.435 1.276 8.287 1.00 34.41 N ATOM 314 CA ARG A 26 -4.793 1.692 7.958 1.00 52.14 C ATOM 315 C ARG A 26 -5.239 1.091 6.628 1.00 44.13 C ATOM 316 O ARG A 26 -6.101 0.214 6.590 1.00 74.20 O ATOM 317 CB ARG A 26 -4.880 3.218 7.894 1.00 11.14 C ATOM 318 CG ARG A 26 -5.482 3.846 9.141 1.00 4.01 C ATOM 319 CD ARG A 26 -6.377 5.025 8.794 1.00 0.34 C ATOM 320 NE ARG A 26 -7.312 5.338 9.872 1.00 43.20 N ATOM 321 CZ ARG A 26 -7.950 6.498 9.977 1.00 13.31 C ATOM 322 NH1 ARG A 26 -7.756 7.450 9.075 1.00 71.15 N ATOM 323 NH2 ARG A 26 -8.786 6.708 10.987 1.00 45.15 N ATOM 0 H ARG A 26 -2.706 1.899 7.938 1.00 34.41 H new ATOM 0 HA ARG A 26 -5.457 1.329 8.742 1.00 52.14 H new ATOM 0 HB2 ARG A 26 -3.881 3.624 7.739 1.00 11.14 H new ATOM 0 HB3 ARG A 26 -5.478 3.504 7.029 1.00 11.14 H new ATOM 0 HG2 ARG A 26 -6.059 3.098 9.685 1.00 4.01 H new ATOM 0 HG3 ARG A 26 -4.683 4.177 9.805 1.00 4.01 H new ATOM 0 HD2 ARG A 26 -5.760 5.899 8.584 1.00 0.34 H new ATOM 0 HD3 ARG A 26 -6.934 4.802 7.884 1.00 0.34 H new ATOM 0 HE ARG A 26 -7.484 4.627 10.583 1.00 43.20 H new ATOM 0 HH11 ARG A 26 -7.115 7.293 8.297 1.00 71.15 H new ATOM 0 HH12 ARG A 26 -8.248 8.340 9.159 1.00 71.15 H new ATOM 0 HH21 ARG A 26 -8.939 5.978 11.683 1.00 45.15 H new ATOM 0 HH22 ARG A 26 -9.276 7.599 11.067 1.00 45.15 H new ATOM 337 N TRP A 27 -4.645 1.569 5.540 1.00 13.52 N ATOM 338 CA TRP A 27 -4.982 1.080 4.208 1.00 25.42 C ATOM 339 C TRP A 27 -4.416 -0.319 3.984 1.00 53.54 C ATOM 340 O TRP A 27 -5.162 -1.292 3.891 1.00 74.35 O ATOM 341 CB TRP A 27 -4.448 2.036 3.141 1.00 41.42 C ATOM 342 CG TRP A 27 -4.760 3.475 3.423 1.00 71.10 C ATOM 343 CD1 TRP A 27 -5.988 4.010 3.692 1.00 25.42 C ATOM 344 CD2 TRP A 27 -3.829 4.562 3.462 1.00 53.13 C ATOM 345 NE1 TRP A 27 -5.876 5.364 3.896 1.00 61.11 N ATOM 346 CE2 TRP A 27 -4.562 5.727 3.761 1.00 52.40 C ATOM 347 CE3 TRP A 27 -2.448 4.665 3.275 1.00 73.41 C ATOM 348 CZ2 TRP A 27 -3.959 6.977 3.876 1.00 62.13 C ATOM 349 CZ3 TRP A 27 -1.851 5.906 3.389 1.00 60.53 C ATOM 350 CH2 TRP A 27 -2.605 7.048 3.688 1.00 52.04 C ATOM 0 H TRP A 27 -3.928 2.294 5.554 1.00 13.52 H new ATOM 0 HA TRP A 27 -6.068 1.030 4.130 1.00 25.42 H new ATOM 0 HB2 TRP A 27 -3.368 1.915 3.062 1.00 41.42 H new ATOM 0 HB3 TRP A 27 -4.871 1.763 2.174 1.00 41.42 H new ATOM 0 HD1 TRP A 27 -6.911 3.451 3.738 1.00 25.42 H new ATOM 0 HE1 TRP A 27 -6.646 5.996 4.113 1.00 61.11 H new ATOM 0 HE3 TRP A 27 -1.858 3.790 3.045 1.00 73.41 H new ATOM 0 HZ2 TRP A 27 -4.539 7.859 4.105 1.00 62.13 H new ATOM 0 HZ3 TRP A 27 -0.785 5.997 3.245 1.00 60.53 H new ATOM 0 HH2 TRP A 27 -2.108 8.003 3.772 1.00 52.04 H new ATOM 361 N GLY A 28 -3.093 -0.411 3.897 1.00 4.45 N ATOM 362 CA GLY A 28 -2.451 -1.695 3.685 1.00 43.45 C ATOM 363 C GLY A 28 -2.089 -1.928 2.231 1.00 35.20 C ATOM 364 O GLY A 28 -2.207 -3.045 1.726 1.00 4.03 O ATOM 0 H GLY A 28 -2.454 0.381 3.970 1.00 4.45 H new ATOM 0 HA2 GLY A 28 -1.549 -1.752 4.295 1.00 43.45 H new ATOM 0 HA3 GLY A 28 -3.115 -2.490 4.023 1.00 43.45 H new ATOM 368 N VAL A 29 -1.650 -0.871 1.555 1.00 73.53 N ATOM 369 CA VAL A 29 -1.271 -0.966 0.150 1.00 74.30 C ATOM 370 C VAL A 29 -0.099 -0.045 -0.166 1.00 40.44 C ATOM 371 O VAL A 29 -0.289 1.117 -0.525 1.00 42.52 O ATOM 372 CB VAL A 29 -2.452 -0.614 -0.775 1.00 4.43 C ATOM 373 CG1 VAL A 29 -2.046 -0.751 -2.234 1.00 73.53 C ATOM 374 CG2 VAL A 29 -3.654 -1.491 -0.462 1.00 20.34 C ATOM 0 H VAL A 29 -1.548 0.061 1.957 1.00 73.53 H new ATOM 0 HA VAL A 29 -0.975 -2.000 -0.029 1.00 74.30 H new ATOM 0 HB VAL A 29 -2.734 0.424 -0.597 1.00 4.43 H new ATOM 0 HG11 VAL A 29 -2.893 -0.498 -2.872 1.00 73.53 H new ATOM 0 HG12 VAL A 29 -1.217 -0.075 -2.446 1.00 73.53 H new ATOM 0 HG13 VAL A 29 -1.737 -1.778 -2.431 1.00 73.53 H new ATOM 0 HG21 VAL A 29 -4.478 -1.228 -1.125 1.00 20.34 H new ATOM 0 HG22 VAL A 29 -3.389 -2.538 -0.610 1.00 20.34 H new ATOM 0 HG23 VAL A 29 -3.958 -1.336 0.573 1.00 20.34 H new