USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 Set 1.1: A 18 THR OG1 : rot -133:sc= 0.967 USER MOD Set 1.2: A 23 THR OG1 : rot -94:sc= 1.13 USER MOD Single : A 1 CYS N :NH3+ 153:sc= 1.04 (180deg=0.325) USER MOD Single : A 4 THR OG1 : rot 39:sc= 0.314 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0372 X(o=-0.037,f=-0.037) USER MOD Single : A 12 THR OG1 : rot 96:sc= 1.25 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.117 1.439 4.818 1.00 0.00 N ATOM 2 CA CYS A 1 2.227 2.495 4.351 1.00 0.00 C ATOM 3 C CYS A 1 0.931 2.485 5.155 1.00 0.00 C ATOM 4 O CYS A 1 0.405 3.533 5.524 1.00 0.00 O ATOM 5 CB CYS A 1 1.936 2.303 2.861 1.00 0.00 C ATOM 6 SG CYS A 1 3.346 1.613 1.932 1.00 0.00 S ATOM 0 H3 CYS A 1 3.744 1.145 4.042 1.00 0.00 H new ATOM 0 HA CYS A 1 2.711 3.461 4.493 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.077 1.641 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.658 3.263 2.426 1.00 0.00 H new ATOM 11 N GLY A 2 0.429 1.283 5.433 1.00 0.00 N ATOM 12 CA GLY A 2 -0.793 1.129 6.206 1.00 0.00 C ATOM 13 C GLY A 2 -2.049 1.413 5.405 1.00 0.00 C ATOM 14 O GLY A 2 -3.079 0.771 5.607 1.00 0.00 O ATOM 0 H GLY A 2 0.852 0.405 5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.842 0.113 6.597 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.759 1.800 7.065 1.00 0.00 H new ATOM 18 N GLU A 3 -1.964 2.387 4.512 1.00 0.00 N ATOM 19 CA GLU A 3 -3.090 2.786 3.682 1.00 0.00 C ATOM 20 C GLU A 3 -3.628 1.628 2.845 1.00 0.00 C ATOM 21 O GLU A 3 -2.870 0.832 2.277 1.00 0.00 O ATOM 22 CB GLU A 3 -2.689 3.936 2.759 1.00 0.00 C ATOM 23 CG GLU A 3 -1.532 3.593 1.835 1.00 0.00 C ATOM 24 CD GLU A 3 -1.395 4.575 0.696 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.355 4.721 -0.082 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.325 5.197 0.572 1.00 0.00 O ATOM 0 H GLU A 3 -1.113 2.923 4.342 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.883 3.111 4.356 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.550 4.227 2.158 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.417 4.800 3.365 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.605 3.575 2.409 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.677 2.591 1.432 1.00 0.00 H new ATOM 33 N THR A 4 -4.945 1.552 2.767 1.00 0.00 N ATOM 34 CA THR A 4 -5.607 0.524 1.996 1.00 0.00 C ATOM 35 C THR A 4 -5.818 1.011 0.565 1.00 0.00 C ATOM 36 O THR A 4 -6.493 2.017 0.342 1.00 0.00 O ATOM 37 CB THR A 4 -6.966 0.168 2.627 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.720 1.367 2.853 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.779 -0.573 3.942 1.00 0.00 C ATOM 0 H THR A 4 -5.579 2.199 3.235 1.00 0.00 H new ATOM 0 HA THR A 4 -4.979 -0.367 1.990 1.00 0.00 H new ATOM 0 HB THR A 4 -7.505 -0.483 1.939 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.588 1.983 2.102 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.754 -0.812 4.367 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.224 -1.494 3.765 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.225 0.056 4.638 1.00 0.00 H new ATOM 47 N CYS A 5 -5.249 0.307 -0.402 1.00 0.00 N ATOM 48 CA CYS A 5 -5.390 0.700 -1.797 1.00 0.00 C ATOM 49 C CYS A 5 -6.647 0.084 -2.401 1.00 0.00 C ATOM 50 O CYS A 5 -6.589 -0.682 -3.360 1.00 0.00 O ATOM 51 CB CYS A 5 -4.145 0.315 -2.603 1.00 0.00 C ATOM 52 SG CYS A 5 -3.735 -1.461 -2.572 1.00 0.00 S ATOM 0 H CYS A 5 -4.690 -0.532 -0.249 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.489 1.785 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.290 0.622 -3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.293 0.877 -2.220 1.00 0.00 H new ATOM 57 N PHE A 6 -7.790 0.435 -1.818 1.00 0.00 N ATOM 58 CA PHE A 6 -9.085 -0.061 -2.270 1.00 0.00 C ATOM 59 C PHE A 6 -9.280 0.223 -3.757 1.00 0.00 C ATOM 60 O PHE A 6 -9.772 -0.621 -4.504 1.00 0.00 O ATOM 61 CB PHE A 6 -10.204 0.596 -1.455 1.00 0.00 C ATOM 62 CG PHE A 6 -11.583 0.091 -1.781 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.877 -1.261 -1.701 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.582 0.969 -2.167 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.144 -1.726 -1.999 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.850 0.510 -2.467 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.131 -0.839 -2.383 1.00 0.00 C ATOM 0 H PHE A 6 -7.844 1.070 -1.021 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.119 -1.140 -2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.010 0.432 -0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.175 1.673 -1.621 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.108 -1.958 -1.403 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.367 2.025 -2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.362 -2.782 -1.932 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.620 1.205 -2.767 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.121 -1.201 -2.617 1.00 0.00 H new ATOM 77 N GLY A 7 -8.878 1.417 -4.181 1.00 0.00 N ATOM 78 CA GLY A 7 -9.008 1.789 -5.575 1.00 0.00 C ATOM 79 C GLY A 7 -7.748 1.515 -6.375 1.00 0.00 C ATOM 80 O GLY A 7 -7.529 2.125 -7.420 1.00 0.00 O ATOM 0 H GLY A 7 -8.465 2.132 -3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.840 1.241 -6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.253 2.849 -5.642 1.00 0.00 H new ATOM 84 N GLY A 8 -6.920 0.595 -5.889 1.00 0.00 N ATOM 85 CA GLY A 8 -5.688 0.245 -6.585 1.00 0.00 C ATOM 86 C GLY A 8 -4.584 1.286 -6.449 1.00 0.00 C ATOM 87 O GLY A 8 -3.403 0.954 -6.514 1.00 0.00 O ATOM 0 H GLY A 8 -7.079 0.082 -5.022 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.324 -0.708 -6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.909 0.100 -7.643 1.00 0.00 H new ATOM 91 N THR A 9 -4.961 2.542 -6.283 1.00 0.00 N ATOM 92 CA THR A 9 -3.996 3.623 -6.163 1.00 0.00 C ATOM 93 C THR A 9 -3.571 3.834 -4.710 1.00 0.00 C ATOM 94 O THR A 9 -4.342 3.573 -3.783 1.00 0.00 O ATOM 95 CB THR A 9 -4.582 4.933 -6.715 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.402 4.650 -7.857 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.480 5.904 -7.115 1.00 0.00 C ATOM 0 H THR A 9 -5.935 2.840 -6.228 1.00 0.00 H new ATOM 0 HA THR A 9 -3.119 3.341 -6.745 1.00 0.00 H new ATOM 0 HB THR A 9 -5.180 5.395 -5.930 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.776 5.486 -8.206 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.925 6.821 -7.502 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.867 6.137 -6.244 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.857 5.450 -7.886 1.00 0.00 H new ATOM 105 N CYS A 10 -2.348 4.314 -4.529 1.00 0.00 N ATOM 106 CA CYS A 10 -1.804 4.584 -3.204 1.00 0.00 C ATOM 107 C CYS A 10 -1.427 6.056 -3.092 1.00 0.00 C ATOM 108 O CYS A 10 -1.079 6.693 -4.090 1.00 0.00 O ATOM 109 CB CYS A 10 -0.581 3.704 -2.928 1.00 0.00 C ATOM 110 SG CYS A 10 -0.899 1.913 -3.089 1.00 0.00 S ATOM 0 H CYS A 10 -1.707 4.527 -5.293 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.567 4.350 -2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.217 3.984 -3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.220 3.909 -1.920 1.00 0.00 H new ATOM 115 N ASN A 11 -1.516 6.591 -1.886 1.00 0.00 N ATOM 116 CA ASN A 11 -1.204 7.993 -1.627 1.00 0.00 C ATOM 117 C ASN A 11 0.277 8.178 -1.303 1.00 0.00 C ATOM 118 O ASN A 11 0.820 9.278 -1.413 1.00 0.00 O ATOM 119 CB ASN A 11 -2.060 8.504 -0.464 1.00 0.00 C ATOM 120 CG ASN A 11 -1.822 9.971 -0.151 1.00 0.00 C ATOM 121 OD1 ASN A 11 -2.131 10.851 -0.953 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.270 10.243 1.022 1.00 0.00 N ATOM 0 H ASN A 11 -1.806 6.070 -1.058 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.427 8.566 -2.527 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.113 8.355 -0.703 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.848 7.910 0.425 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.087 11.211 1.287 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.028 9.485 1.660 1.00 0.00 H new ATOM 129 N THR A 12 0.924 7.105 -0.879 1.00 0.00 N ATOM 130 CA THR A 12 2.326 7.165 -0.508 1.00 0.00 C ATOM 131 C THR A 12 3.230 6.621 -1.615 1.00 0.00 C ATOM 132 O THR A 12 3.079 5.481 -2.062 1.00 0.00 O ATOM 133 CB THR A 12 2.570 6.355 0.778 1.00 0.00 C ATOM 134 OG1 THR A 12 1.542 6.642 1.733 1.00 0.00 O ATOM 135 CG2 THR A 12 3.929 6.673 1.379 1.00 0.00 C ATOM 0 H THR A 12 0.500 6.182 -0.784 1.00 0.00 H new ATOM 0 HA THR A 12 2.572 8.214 -0.344 1.00 0.00 H new ATOM 0 HB THR A 12 2.550 5.296 0.521 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.841 5.960 1.674 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.072 6.086 2.286 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.711 6.428 0.660 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.980 7.734 1.622 1.00 0.00 H new ATOM 143 N PRO A 13 4.197 7.441 -2.067 1.00 0.00 N ATOM 144 CA PRO A 13 5.143 7.053 -3.114 1.00 0.00 C ATOM 145 C PRO A 13 6.048 5.911 -2.658 1.00 0.00 C ATOM 146 O PRO A 13 6.513 5.888 -1.517 1.00 0.00 O ATOM 147 CB PRO A 13 5.961 8.325 -3.360 1.00 0.00 C ATOM 148 CG PRO A 13 5.809 9.129 -2.115 1.00 0.00 C ATOM 149 CD PRO A 13 4.442 8.811 -1.580 1.00 0.00 C ATOM 0 HA PRO A 13 4.639 6.689 -4.009 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.008 8.090 -3.552 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.592 8.870 -4.229 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.581 8.874 -1.389 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.908 10.194 -2.324 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.414 8.862 -0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.692 9.510 -1.951 1.00 0.00 H new ATOM 157 N GLY A 14 6.284 4.957 -3.547 1.00 0.00 N ATOM 158 CA GLY A 14 7.115 3.823 -3.208 1.00 0.00 C ATOM 159 C GLY A 14 6.284 2.644 -2.749 1.00 0.00 C ATOM 160 O GLY A 14 6.759 1.511 -2.711 1.00 0.00 O ATOM 0 H GLY A 14 5.914 4.949 -4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.710 3.535 -4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.814 4.105 -2.421 1.00 0.00 H new ATOM 164 N CYS A 15 5.035 2.915 -2.412 1.00 0.00 N ATOM 165 CA CYS A 15 4.125 1.880 -1.968 1.00 0.00 C ATOM 166 C CYS A 15 3.420 1.257 -3.169 1.00 0.00 C ATOM 167 O CYS A 15 2.942 1.961 -4.059 1.00 0.00 O ATOM 168 CB CYS A 15 3.107 2.459 -0.979 1.00 0.00 C ATOM 169 SG CYS A 15 3.833 3.054 0.585 1.00 0.00 S ATOM 0 H CYS A 15 4.628 3.850 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 15 4.691 1.101 -1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.581 3.284 -1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.363 1.695 -0.753 1.00 0.00 H new ATOM 174 N SER A 16 3.369 -0.064 -3.187 1.00 0.00 N ATOM 175 CA SER A 16 2.733 -0.804 -4.261 1.00 0.00 C ATOM 176 C SER A 16 1.441 -1.416 -3.749 1.00 0.00 C ATOM 177 O SER A 16 1.398 -1.935 -2.632 1.00 0.00 O ATOM 178 CB SER A 16 3.675 -1.892 -4.773 1.00 0.00 C ATOM 179 OG SER A 16 4.949 -1.350 -5.078 1.00 0.00 O ATOM 0 H SER A 16 3.768 -0.653 -2.456 1.00 0.00 H new ATOM 0 HA SER A 16 2.506 -0.130 -5.087 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.778 -2.674 -4.021 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.251 -2.358 -5.662 1.00 0.00 H new ATOM 0 HG SER A 16 5.538 -2.062 -5.403 1.00 0.00 H new ATOM 185 N CYS A 17 0.386 -1.331 -4.536 1.00 0.00 N ATOM 186 CA CYS A 17 -0.898 -1.858 -4.117 1.00 0.00 C ATOM 187 C CYS A 17 -0.878 -3.374 -3.999 1.00 0.00 C ATOM 188 O CYS A 17 -0.546 -4.091 -4.942 1.00 0.00 O ATOM 189 CB CYS A 17 -2.007 -1.435 -5.075 1.00 0.00 C ATOM 190 SG CYS A 17 -3.670 -1.964 -4.542 1.00 0.00 S ATOM 0 H CYS A 17 0.392 -0.905 -5.463 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.100 -1.440 -3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.995 -0.350 -5.176 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.801 -1.849 -6.062 1.00 0.00 H new ATOM 195 N THR A 18 -1.276 -3.839 -2.834 1.00 0.00 N ATOM 196 CA THR A 18 -1.371 -5.249 -2.531 1.00 0.00 C ATOM 197 C THR A 18 -2.753 -5.468 -1.943 1.00 0.00 C ATOM 198 O THR A 18 -2.896 -5.796 -0.764 1.00 0.00 O ATOM 199 CB THR A 18 -0.285 -5.689 -1.530 1.00 0.00 C ATOM 200 OG1 THR A 18 0.965 -5.084 -1.884 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.129 -7.204 -1.523 1.00 0.00 C ATOM 0 H THR A 18 -1.547 -3.236 -2.058 1.00 0.00 H new ATOM 0 HA THR A 18 -1.218 -5.843 -3.432 1.00 0.00 H new ATOM 0 HB THR A 18 -0.587 -5.368 -0.533 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.673 -5.761 -1.866 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.644 -7.487 -0.808 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.074 -7.666 -1.238 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.155 -7.545 -2.518 1.00 0.00 H new ATOM 209 N TRP A 19 -3.755 -5.184 -2.784 1.00 0.00 N ATOM 210 CA TRP A 19 -5.176 -5.243 -2.432 1.00 0.00 C ATOM 211 C TRP A 19 -5.470 -6.220 -1.294 1.00 0.00 C ATOM 212 O TRP A 19 -5.085 -7.389 -1.343 1.00 0.00 O ATOM 213 CB TRP A 19 -6.005 -5.620 -3.663 1.00 0.00 C ATOM 214 CG TRP A 19 -7.315 -4.895 -3.739 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.592 -3.778 -4.476 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.517 -5.216 -3.033 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.898 -3.399 -4.284 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.486 -4.265 -3.400 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.869 -6.221 -2.128 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.783 -4.291 -2.893 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.152 -6.244 -1.623 1.00 0.00 C ATOM 222 CH2 TRP A 19 -11.097 -5.285 -2.006 1.00 0.00 C ATOM 0 H TRP A 19 -3.595 -4.900 -3.751 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.454 -4.250 -2.080 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.426 -5.406 -4.562 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.192 -6.694 -3.652 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.887 -3.268 -5.116 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.356 -2.603 -4.727 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.148 -6.967 -1.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.514 -3.554 -3.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.432 -7.015 -0.920 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.094 -5.330 -1.593 1.00 0.00 H new ATOM 233 N PRO A 20 -6.149 -5.737 -0.239 1.00 0.00 N ATOM 234 CA PRO A 20 -6.626 -4.360 -0.143 1.00 0.00 C ATOM 235 C PRO A 20 -5.710 -3.429 0.660 1.00 0.00 C ATOM 236 O PRO A 20 -6.193 -2.500 1.301 1.00 0.00 O ATOM 237 CB PRO A 20 -7.938 -4.561 0.606 1.00 0.00 C ATOM 238 CG PRO A 20 -7.674 -5.704 1.541 1.00 0.00 C ATOM 239 CD PRO A 20 -6.534 -6.508 0.950 1.00 0.00 C ATOM 0 HA PRO A 20 -6.691 -3.879 -1.119 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.224 -3.662 1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.754 -4.791 -0.079 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.413 -5.337 2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.564 -6.323 1.654 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.705 -6.604 1.651 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.849 -7.518 0.688 1.00 0.00 H new ATOM 247 N ILE A 21 -4.402 -3.665 0.641 1.00 0.00 N ATOM 248 CA ILE A 21 -3.478 -2.828 1.397 1.00 0.00 C ATOM 249 C ILE A 21 -2.221 -2.516 0.588 1.00 0.00 C ATOM 250 O ILE A 21 -1.695 -3.363 -0.119 1.00 0.00 O ATOM 251 CB ILE A 21 -3.072 -3.496 2.735 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.348 -4.824 2.482 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.301 -3.721 3.611 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.821 -5.481 3.741 1.00 0.00 C ATOM 0 H ILE A 21 -3.962 -4.421 0.116 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.003 -1.897 1.612 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.388 -2.827 3.257 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.032 -5.511 1.984 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.517 -4.650 1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.999 -4.191 4.547 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.777 -2.764 3.822 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.005 -4.369 3.090 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.322 -6.415 3.482 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.112 -4.814 4.230 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.650 -5.688 4.418 1.00 0.00 H new ATOM 266 N CYS A 22 -1.745 -1.295 0.692 1.00 0.00 N ATOM 267 CA CYS A 22 -0.549 -0.886 -0.028 1.00 0.00 C ATOM 268 C CYS A 22 0.692 -1.215 0.788 1.00 0.00 C ATOM 269 O CYS A 22 0.686 -1.139 2.020 1.00 0.00 O ATOM 270 CB CYS A 22 -0.595 0.598 -0.360 1.00 0.00 C ATOM 271 SG CYS A 22 0.416 1.064 -1.797 1.00 0.00 S ATOM 0 H CYS A 22 -2.164 -0.564 1.267 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.507 -1.438 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.629 0.886 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.258 1.165 0.508 1.00 0.00 H new ATOM 276 N THR A 23 1.743 -1.601 0.094 1.00 0.00 N ATOM 277 CA THR A 23 2.995 -1.980 0.732 1.00 0.00 C ATOM 278 C THR A 23 4.200 -1.391 0.002 1.00 0.00 C ATOM 279 O THR A 23 4.357 -1.576 -1.200 1.00 0.00 O ATOM 280 CB THR A 23 3.156 -3.516 0.762 1.00 0.00 C ATOM 281 OG1 THR A 23 3.072 -4.046 -0.567 1.00 0.00 O ATOM 282 CG2 THR A 23 2.104 -4.173 1.642 1.00 0.00 C ATOM 0 H THR A 23 1.758 -1.662 -0.924 1.00 0.00 H new ATOM 0 HA THR A 23 2.958 -1.586 1.748 1.00 0.00 H new ATOM 0 HB THR A 23 4.136 -3.737 1.184 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.149 -4.317 -0.753 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.249 -5.253 1.638 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.196 -3.798 2.661 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.111 -3.939 1.258 1.00 0.00 H new ATOM 290 N ARG A 24 5.072 -0.714 0.730 1.00 0.00 N ATOM 291 CA ARG A 24 6.263 -0.154 0.130 1.00 0.00 C ATOM 292 C ARG A 24 7.369 -1.196 0.188 1.00 0.00 C ATOM 293 O ARG A 24 7.675 -1.715 1.262 1.00 0.00 O ATOM 294 CB ARG A 24 6.679 1.140 0.831 1.00 0.00 C ATOM 295 CG ARG A 24 7.078 0.975 2.291 1.00 0.00 C ATOM 296 CD ARG A 24 7.834 2.198 2.802 1.00 0.00 C ATOM 297 NE ARG A 24 8.817 2.690 1.826 1.00 0.00 N ATOM 298 CZ ARG A 24 9.805 1.952 1.301 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.042 0.723 1.739 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.576 2.450 0.345 1.00 0.00 N ATOM 0 H ARG A 24 4.976 -0.542 1.731 1.00 0.00 H new ATOM 0 HA ARG A 24 6.062 0.104 -0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.516 1.578 0.287 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.854 1.850 0.772 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.187 0.816 2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.701 0.087 2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.124 2.992 3.032 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.343 1.946 3.732 1.00 0.00 H new ATOM 0 HE ARG A 24 8.742 3.662 1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.469 0.328 2.485 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.797 0.173 1.330 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.419 3.399 0.006 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.327 1.884 -0.051 1.00 0.00 H new ATOM 314 N ASP A 25 7.923 -1.529 -0.971 1.00 0.00 N ATOM 315 CA ASP A 25 8.966 -2.557 -1.076 1.00 0.00 C ATOM 316 C ASP A 25 8.451 -3.883 -0.512 1.00 0.00 C ATOM 317 O ASP A 25 9.213 -4.684 0.027 1.00 0.00 O ATOM 318 CB ASP A 25 10.259 -2.148 -0.352 1.00 0.00 C ATOM 319 CG ASP A 25 10.988 -1.001 -1.026 1.00 0.00 C ATOM 320 OD1 ASP A 25 11.124 -1.025 -2.262 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.442 -0.079 -0.308 1.00 0.00 O ATOM 0 H ASP A 25 7.669 -1.102 -1.862 1.00 0.00 H new ATOM 0 HA ASP A 25 9.205 -2.673 -2.133 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.019 -1.864 0.673 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.924 -3.010 -0.297 1.00 0.00 H new ATOM 326 N GLY A 26 7.141 -4.099 -0.636 1.00 0.00 N ATOM 327 CA GLY A 26 6.526 -5.314 -0.136 1.00 0.00 C ATOM 328 C GLY A 26 6.311 -5.286 1.367 1.00 0.00 C ATOM 329 O GLY A 26 5.961 -6.298 1.970 1.00 0.00 O ATOM 0 H GLY A 26 6.493 -3.447 -1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.568 -5.462 -0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.154 -6.167 -0.393 1.00 0.00 H new ATOM 333 N LEU A 27 6.515 -4.124 1.975 1.00 0.00 N ATOM 334 CA LEU A 27 6.338 -3.977 3.411 1.00 0.00 C ATOM 335 C LEU A 27 5.119 -3.113 3.718 1.00 0.00 C ATOM 336 O LEU A 27 4.993 -1.994 3.207 1.00 0.00 O ATOM 337 CB LEU A 27 7.591 -3.360 4.042 1.00 0.00 C ATOM 338 CG LEU A 27 8.878 -4.168 3.861 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.064 -3.414 4.440 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.747 -5.536 4.514 1.00 0.00 C ATOM 0 H LEU A 27 6.803 -3.271 1.495 1.00 0.00 H new ATOM 0 HA LEU A 27 6.178 -4.967 3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.741 -2.368 3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.412 -3.226 5.109 1.00 0.00 H new ATOM 0 HG LEU A 27 9.047 -4.312 2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.971 -4.002 4.303 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.171 -2.457 3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.901 -3.241 5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.672 -6.096 4.375 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.554 -5.413 5.580 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.921 -6.080 4.056 1.00 0.00 H new ATOM 352 N PRO A 28 4.203 -3.620 4.557 1.00 0.00 N ATOM 353 CA PRO A 28 2.979 -2.905 4.941 1.00 0.00 C ATOM 354 C PRO A 28 3.245 -1.756 5.912 1.00 0.00 C ATOM 355 O PRO A 28 2.629 -1.661 6.969 1.00 0.00 O ATOM 356 CB PRO A 28 2.131 -3.991 5.606 1.00 0.00 C ATOM 357 CG PRO A 28 3.121 -4.963 6.147 1.00 0.00 C ATOM 358 CD PRO A 28 4.288 -4.947 5.197 1.00 0.00 C ATOM 0 HA PRO A 28 2.498 -2.434 4.084 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.508 -3.577 6.399 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.461 -4.465 4.889 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.434 -4.681 7.152 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.689 -5.961 6.216 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.234 -5.078 5.723 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.218 -5.750 4.463 1.00 0.00 H new ATOM 366 N VAL A 29 4.170 -0.887 5.538 1.00 0.00 N ATOM 367 CA VAL A 29 4.531 0.257 6.360 1.00 0.00 C ATOM 368 C VAL A 29 3.627 1.437 6.037 1.00 0.00 C ATOM 369 O VAL A 29 3.397 2.313 6.867 1.00 0.00 O ATOM 370 CB VAL A 29 6.010 0.659 6.149 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.418 1.776 7.100 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.923 -0.546 6.322 1.00 0.00 C ATOM 0 H VAL A 29 4.689 -0.953 4.662 1.00 0.00 H new ATOM 0 HA VAL A 29 4.401 -0.027 7.404 1.00 0.00 H new ATOM 0 HB VAL A 29 6.113 1.030 5.129 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.462 2.037 6.928 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.792 2.651 6.924 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.292 1.441 8.130 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.959 -0.243 6.170 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.807 -0.949 7.328 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.658 -1.311 5.592 1.00 0.00 H new TER 382 VAL A 29