USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot 80:sc= 0.586 USER MOD Set 1.2: A 22 SER OG : rot 180:sc= 0.534 USER MOD Set 1.3: A 28 THR OG1 : rot 40:sc= -1.1 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.191 (180deg=-0.191) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 1.24 K(o=1.2,f=-0.0047) USER MOD Single : A 16 THR OG1 : rot 100:sc= 1.28 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0.0025) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.402 -4.600 -2.474 1.00 12.33 N ATOM 2 CA GLY A 1 4.858 -5.626 -1.650 1.00 42.32 C ATOM 3 C GLY A 1 5.460 -5.535 -0.268 1.00 52.53 C ATOM 4 O GLY A 1 5.294 -6.415 0.566 1.00 64.14 O ATOM 0 H2 GLY A 1 4.987 -4.663 -3.426 1.00 12.33 H new ATOM 0 HA2 GLY A 1 3.774 -5.525 -1.593 1.00 42.32 H new ATOM 0 HA3 GLY A 1 5.065 -6.604 -2.085 1.00 42.32 H new ATOM 8 N LEU A 2 6.144 -4.425 -0.030 1.00 25.05 N ATOM 9 CA LEU A 2 6.823 -4.194 1.223 1.00 34.53 C ATOM 10 C LEU A 2 6.102 -3.087 1.989 1.00 11.52 C ATOM 11 O LEU A 2 6.109 -1.919 1.555 1.00 71.44 O ATOM 12 CB LEU A 2 8.266 -3.780 0.939 1.00 5.23 C ATOM 13 CG LEU A 2 9.164 -3.549 2.150 1.00 31.30 C ATOM 14 CD1 LEU A 2 9.301 -4.808 2.984 1.00 23.01 C ATOM 15 CD2 LEU A 2 10.522 -3.048 1.712 1.00 71.34 C ATOM 0 H LEU A 2 6.240 -3.665 -0.703 1.00 25.05 H new ATOM 0 HA LEU A 2 6.821 -5.103 1.824 1.00 34.53 H new ATOM 0 HB2 LEU A 2 8.724 -4.549 0.317 1.00 5.23 H new ATOM 0 HB3 LEU A 2 8.247 -2.863 0.350 1.00 5.23 H new ATOM 0 HG LEU A 2 8.696 -2.788 2.775 1.00 31.30 H new ATOM 0 HD11 LEU A 2 9.947 -4.609 3.839 1.00 23.01 H new ATOM 0 HD12 LEU A 2 8.318 -5.120 3.337 1.00 23.01 H new ATOM 0 HD13 LEU A 2 9.737 -5.601 2.377 1.00 23.01 H new ATOM 0 HD21 LEU A 2 11.151 -2.888 2.588 1.00 71.34 H new ATOM 0 HD22 LEU A 2 10.989 -3.786 1.060 1.00 71.34 H new ATOM 0 HD23 LEU A 2 10.406 -2.108 1.172 1.00 71.34 H new ATOM 27 N PRO A 3 5.425 -3.405 3.085 1.00 34.54 N ATOM 28 CA PRO A 3 4.723 -2.420 3.856 1.00 3.52 C ATOM 29 C PRO A 3 5.679 -1.585 4.675 1.00 64.11 C ATOM 30 O PRO A 3 5.976 -1.894 5.829 1.00 72.31 O ATOM 31 CB PRO A 3 3.778 -3.211 4.764 1.00 3.03 C ATOM 32 CG PRO A 3 3.989 -4.654 4.420 1.00 75.00 C ATOM 33 CD PRO A 3 5.291 -4.742 3.674 1.00 22.42 C ATOM 0 HA PRO A 3 4.182 -1.723 3.216 1.00 3.52 H new ATOM 0 HB2 PRO A 3 3.999 -3.024 5.815 1.00 3.03 H new ATOM 0 HB3 PRO A 3 2.741 -2.918 4.599 1.00 3.03 H new ATOM 0 HG2 PRO A 3 4.019 -5.265 5.322 1.00 75.00 H new ATOM 0 HG3 PRO A 3 3.168 -5.029 3.809 1.00 75.00 H new ATOM 0 HD2 PRO A 3 6.122 -4.975 4.339 1.00 22.42 H new ATOM 0 HD3 PRO A 3 5.267 -5.519 2.910 1.00 22.42 H new ATOM 41 N VAL A 4 6.228 -0.581 4.044 1.00 75.42 N ATOM 42 CA VAL A 4 7.124 0.337 4.711 1.00 35.03 C ATOM 43 C VAL A 4 6.611 1.737 4.585 1.00 13.24 C ATOM 44 O VAL A 4 7.349 2.705 4.764 1.00 50.31 O ATOM 45 CB VAL A 4 8.582 0.244 4.191 1.00 71.11 C ATOM 46 CG1 VAL A 4 9.241 -1.031 4.684 1.00 63.51 C ATOM 47 CG2 VAL A 4 8.633 0.328 2.665 1.00 25.20 C ATOM 0 H VAL A 4 6.070 -0.374 3.058 1.00 75.42 H new ATOM 0 HA VAL A 4 7.151 0.050 5.762 1.00 35.03 H new ATOM 0 HB VAL A 4 9.136 1.095 4.587 1.00 71.11 H new ATOM 0 HG11 VAL A 4 10.264 -1.080 4.310 1.00 63.51 H new ATOM 0 HG12 VAL A 4 9.253 -1.037 5.774 1.00 63.51 H new ATOM 0 HG13 VAL A 4 8.681 -1.893 4.323 1.00 63.51 H new ATOM 0 HG21 VAL A 4 9.668 0.260 2.331 1.00 25.20 H new ATOM 0 HG22 VAL A 4 8.059 -0.493 2.236 1.00 25.20 H new ATOM 0 HG23 VAL A 4 8.208 1.277 2.338 1.00 25.20 H new ATOM 57 N CYS A 5 5.336 1.850 4.300 1.00 11.12 N ATOM 58 CA CYS A 5 4.741 3.133 4.205 1.00 42.54 C ATOM 59 C CYS A 5 3.825 3.418 5.377 1.00 1.24 C ATOM 60 O CYS A 5 3.568 4.563 5.719 1.00 3.45 O ATOM 61 CB CYS A 5 4.089 3.377 2.851 1.00 55.42 C ATOM 62 SG CYS A 5 5.304 3.695 1.509 1.00 61.24 S ATOM 0 H CYS A 5 4.705 1.066 4.133 1.00 11.12 H new ATOM 0 HA CYS A 5 5.547 3.864 4.269 1.00 42.54 H new ATOM 0 HB2 CYS A 5 3.483 2.511 2.586 1.00 55.42 H new ATOM 0 HB3 CYS A 5 3.412 4.228 2.929 1.00 55.42 H new ATOM 67 N GLY A 6 3.335 2.356 5.983 1.00 64.03 N ATOM 68 CA GLY A 6 2.505 2.450 7.165 1.00 13.13 C ATOM 69 C GLY A 6 1.068 2.797 6.888 1.00 64.31 C ATOM 70 O GLY A 6 0.186 2.606 7.747 1.00 51.53 O ATOM 0 H GLY A 6 3.502 1.400 5.668 1.00 64.03 H new ATOM 0 HA2 GLY A 6 2.541 1.499 7.696 1.00 13.13 H new ATOM 0 HA3 GLY A 6 2.926 3.203 7.831 1.00 13.13 H new ATOM 74 N GLU A 7 0.820 3.266 5.712 1.00 63.43 N ATOM 75 CA GLU A 7 -0.502 3.715 5.360 1.00 31.04 C ATOM 76 C GLU A 7 -1.295 2.622 4.662 1.00 61.45 C ATOM 77 O GLU A 7 -0.768 1.545 4.328 1.00 45.42 O ATOM 78 CB GLU A 7 -0.451 4.968 4.487 1.00 4.11 C ATOM 79 CG GLU A 7 -0.011 4.716 3.067 1.00 60.25 C ATOM 80 CD GLU A 7 0.118 5.974 2.254 1.00 10.13 C ATOM 81 OE1 GLU A 7 -0.800 6.814 2.272 1.00 5.53 O ATOM 82 OE2 GLU A 7 1.131 6.157 1.600 1.00 60.42 O ATOM 0 H GLU A 7 1.513 3.352 4.969 1.00 63.43 H new ATOM 0 HA GLU A 7 -1.011 3.965 6.291 1.00 31.04 H new ATOM 0 HB2 GLU A 7 -1.439 5.428 4.473 1.00 4.11 H new ATOM 0 HB3 GLU A 7 0.229 5.688 4.944 1.00 4.11 H new ATOM 0 HG2 GLU A 7 0.948 4.198 3.077 1.00 60.25 H new ATOM 0 HG3 GLU A 7 -0.727 4.051 2.584 1.00 60.25 H new ATOM 89 N THR A 8 -2.528 2.918 4.422 1.00 74.40 N ATOM 90 CA THR A 8 -3.436 2.023 3.781 1.00 0.31 C ATOM 91 C THR A 8 -4.066 2.697 2.585 1.00 11.22 C ATOM 92 O THR A 8 -4.045 3.933 2.475 1.00 1.11 O ATOM 93 CB THR A 8 -4.532 1.574 4.759 1.00 60.24 C ATOM 94 OG1 THR A 8 -4.969 2.690 5.564 1.00 11.32 O ATOM 95 CG2 THR A 8 -4.050 0.453 5.648 1.00 55.32 C ATOM 0 H THR A 8 -2.945 3.814 4.673 1.00 74.40 H new ATOM 0 HA THR A 8 -2.881 1.145 3.451 1.00 0.31 H new ATOM 0 HB THR A 8 -5.372 1.203 4.172 1.00 60.24 H new ATOM 0 HG1 THR A 8 -5.669 2.393 6.183 1.00 11.32 H new ATOM 0 HG21 THR A 8 -4.849 0.159 6.328 1.00 55.32 H new ATOM 0 HG22 THR A 8 -3.763 -0.401 5.034 1.00 55.32 H new ATOM 0 HG23 THR A 8 -3.189 0.791 6.225 1.00 55.32 H new ATOM 103 N CYS A 9 -4.604 1.924 1.711 1.00 71.21 N ATOM 104 CA CYS A 9 -5.254 2.411 0.560 1.00 42.02 C ATOM 105 C CYS A 9 -6.670 1.908 0.554 1.00 33.03 C ATOM 106 O CYS A 9 -6.940 0.821 0.114 1.00 71.22 O ATOM 107 CB CYS A 9 -4.503 1.981 -0.708 1.00 61.33 C ATOM 108 SG CYS A 9 -4.040 0.205 -0.736 1.00 11.04 S ATOM 0 H CYS A 9 -4.601 0.907 1.784 1.00 71.21 H new ATOM 0 HA CYS A 9 -5.263 3.501 0.575 1.00 42.02 H new ATOM 0 HB2 CYS A 9 -5.124 2.198 -1.577 1.00 61.33 H new ATOM 0 HB3 CYS A 9 -3.599 2.583 -0.804 1.00 61.33 H new ATOM 113 N VAL A 10 -7.562 2.663 1.129 1.00 55.14 N ATOM 114 CA VAL A 10 -8.943 2.258 1.146 1.00 40.24 C ATOM 115 C VAL A 10 -9.568 2.582 -0.207 1.00 63.25 C ATOM 116 O VAL A 10 -10.339 1.795 -0.759 1.00 45.20 O ATOM 117 CB VAL A 10 -9.730 2.923 2.302 1.00 72.43 C ATOM 118 CG1 VAL A 10 -11.183 2.478 2.298 1.00 23.21 C ATOM 119 CG2 VAL A 10 -9.088 2.592 3.642 1.00 34.11 C ATOM 0 H VAL A 10 -7.364 3.552 1.588 1.00 55.14 H new ATOM 0 HA VAL A 10 -8.991 1.184 1.323 1.00 40.24 H new ATOM 0 HB VAL A 10 -9.700 4.002 2.151 1.00 72.43 H new ATOM 0 HG11 VAL A 10 -11.713 2.959 3.120 1.00 23.21 H new ATOM 0 HG12 VAL A 10 -11.647 2.759 1.353 1.00 23.21 H new ATOM 0 HG13 VAL A 10 -11.232 1.396 2.419 1.00 23.21 H new ATOM 0 HG21 VAL A 10 -9.653 3.067 4.444 1.00 34.11 H new ATOM 0 HG22 VAL A 10 -9.088 1.512 3.789 1.00 34.11 H new ATOM 0 HG23 VAL A 10 -8.062 2.960 3.655 1.00 34.11 H new ATOM 129 N GLY A 11 -9.161 3.697 -0.766 1.00 50.14 N ATOM 130 CA GLY A 11 -9.636 4.102 -2.063 1.00 5.22 C ATOM 131 C GLY A 11 -8.758 3.551 -3.169 1.00 33.01 C ATOM 132 O GLY A 11 -9.149 3.552 -4.344 1.00 32.44 O ATOM 0 H GLY A 11 -8.497 4.342 -0.337 1.00 50.14 H new ATOM 0 HA2 GLY A 11 -10.660 3.755 -2.202 1.00 5.22 H new ATOM 0 HA3 GLY A 11 -9.657 5.190 -2.121 1.00 5.22 H new ATOM 136 N GLY A 12 -7.569 3.074 -2.800 1.00 11.14 N ATOM 137 CA GLY A 12 -6.688 2.468 -3.774 1.00 64.54 C ATOM 138 C GLY A 12 -5.590 3.396 -4.254 1.00 24.34 C ATOM 139 O GLY A 12 -5.025 3.207 -5.322 1.00 70.43 O ATOM 0 H GLY A 12 -7.206 3.098 -1.847 1.00 11.14 H new ATOM 0 HA2 GLY A 12 -6.236 1.577 -3.339 1.00 64.54 H new ATOM 0 HA3 GLY A 12 -7.277 2.140 -4.631 1.00 64.54 H new ATOM 143 N THR A 13 -5.310 4.407 -3.496 1.00 1.14 N ATOM 144 CA THR A 13 -4.264 5.334 -3.812 1.00 54.24 C ATOM 145 C THR A 13 -3.560 5.738 -2.532 1.00 52.40 C ATOM 146 O THR A 13 -4.198 6.124 -1.552 1.00 52.14 O ATOM 147 CB THR A 13 -4.811 6.574 -4.539 1.00 75.53 C ATOM 148 OG1 THR A 13 -5.537 6.154 -5.727 1.00 35.22 O ATOM 149 CG2 THR A 13 -3.676 7.507 -4.949 1.00 64.34 C ATOM 0 H THR A 13 -5.805 4.617 -2.629 1.00 1.14 H new ATOM 0 HA THR A 13 -3.557 4.850 -4.486 1.00 54.24 H new ATOM 0 HB THR A 13 -5.476 7.109 -3.861 1.00 75.53 H new ATOM 0 HG1 THR A 13 -5.888 6.942 -6.192 1.00 35.22 H new ATOM 0 HG21 THR A 13 -4.087 8.377 -5.461 1.00 64.34 H new ATOM 0 HG22 THR A 13 -3.133 7.832 -4.061 1.00 64.34 H new ATOM 0 HG23 THR A 13 -2.995 6.980 -5.618 1.00 64.34 H new ATOM 157 N CYS A 14 -2.289 5.606 -2.537 1.00 23.10 N ATOM 158 CA CYS A 14 -1.477 5.891 -1.385 1.00 11.42 C ATOM 159 C CYS A 14 -0.843 7.261 -1.527 1.00 31.14 C ATOM 160 O CYS A 14 -0.788 7.818 -2.628 1.00 64.23 O ATOM 161 CB CYS A 14 -0.420 4.813 -1.254 1.00 53.11 C ATOM 162 SG CYS A 14 -1.131 3.136 -1.321 1.00 11.41 S ATOM 0 H CYS A 14 -1.759 5.292 -3.350 1.00 23.10 H new ATOM 0 HA CYS A 14 -2.091 5.898 -0.484 1.00 11.42 H new ATOM 0 HB2 CYS A 14 0.313 4.927 -2.053 1.00 53.11 H new ATOM 0 HB3 CYS A 14 0.113 4.942 -0.312 1.00 53.11 H new ATOM 167 N ASN A 15 -0.373 7.802 -0.437 1.00 35.44 N ATOM 168 CA ASN A 15 0.199 9.122 -0.445 1.00 25.03 C ATOM 169 C ASN A 15 1.698 9.046 -0.601 1.00 24.41 C ATOM 170 O ASN A 15 2.266 9.731 -1.448 1.00 31.11 O ATOM 171 CB ASN A 15 -0.154 9.887 0.845 1.00 23.22 C ATOM 172 CG ASN A 15 -1.652 10.052 1.058 1.00 72.11 C ATOM 173 OD1 ASN A 15 -2.259 11.016 0.599 1.00 51.33 O ATOM 174 ND2 ASN A 15 -2.263 9.115 1.736 1.00 23.13 N ATOM 0 H ASN A 15 -0.375 7.346 0.475 1.00 35.44 H new ATOM 0 HA ASN A 15 -0.221 9.663 -1.293 1.00 25.03 H new ATOM 0 HB2 ASN A 15 0.271 9.360 1.699 1.00 23.22 H new ATOM 0 HB3 ASN A 15 0.312 10.872 0.814 1.00 23.22 H new ATOM 0 HD21 ASN A 15 -3.269 9.174 1.895 1.00 23.13 H new ATOM 0 HD22 ASN A 15 -1.734 8.325 2.106 1.00 23.13 H new ATOM 181 N THR A 16 2.325 8.208 0.219 1.00 42.22 N ATOM 182 CA THR A 16 3.768 8.053 0.261 1.00 13.14 C ATOM 183 C THR A 16 4.369 7.772 -1.133 1.00 63.14 C ATOM 184 O THR A 16 4.000 6.760 -1.795 1.00 2.12 O ATOM 185 CB THR A 16 4.169 6.925 1.221 1.00 2.20 C ATOM 186 OG1 THR A 16 3.407 7.039 2.436 1.00 65.43 O ATOM 187 CG2 THR A 16 5.645 7.033 1.566 1.00 52.32 C ATOM 0 H THR A 16 1.833 7.609 0.882 1.00 42.22 H new ATOM 0 HA THR A 16 4.170 9.001 0.619 1.00 13.14 H new ATOM 0 HB THR A 16 3.974 5.967 0.739 1.00 2.20 H new ATOM 0 HG1 THR A 16 2.663 6.402 2.416 1.00 65.43 H new ATOM 0 HG21 THR A 16 5.919 6.228 2.248 1.00 52.32 H new ATOM 0 HG22 THR A 16 6.238 6.955 0.655 1.00 52.32 H new ATOM 0 HG23 THR A 16 5.838 7.994 2.043 1.00 52.32 H new ATOM 195 N PRO A 17 5.279 8.645 -1.613 1.00 21.44 N ATOM 196 CA PRO A 17 5.950 8.440 -2.882 1.00 1.34 C ATOM 197 C PRO A 17 6.784 7.167 -2.821 1.00 23.34 C ATOM 198 O PRO A 17 7.714 7.047 -2.014 1.00 65.01 O ATOM 199 CB PRO A 17 6.843 9.680 -3.048 1.00 44.53 C ATOM 200 CG PRO A 17 6.982 10.253 -1.680 1.00 31.41 C ATOM 201 CD PRO A 17 5.726 9.887 -0.945 1.00 3.23 C ATOM 0 HA PRO A 17 5.260 8.324 -3.718 1.00 1.34 H new ATOM 0 HB2 PRO A 17 7.815 9.412 -3.462 1.00 44.53 H new ATOM 0 HB3 PRO A 17 6.393 10.400 -3.732 1.00 44.53 H new ATOM 0 HG2 PRO A 17 7.860 9.849 -1.176 1.00 31.41 H new ATOM 0 HG3 PRO A 17 7.108 11.335 -1.722 1.00 31.41 H new ATOM 0 HD2 PRO A 17 5.916 9.725 0.116 1.00 3.23 H new ATOM 0 HD3 PRO A 17 4.975 10.674 -1.018 1.00 3.23 H new ATOM 209 N GLY A 18 6.398 6.204 -3.603 1.00 30.34 N ATOM 210 CA GLY A 18 7.080 4.949 -3.597 1.00 71.43 C ATOM 211 C GLY A 18 6.158 3.810 -3.315 1.00 12.03 C ATOM 212 O GLY A 18 6.445 2.666 -3.662 1.00 72.13 O ATOM 0 H GLY A 18 5.614 6.265 -4.253 1.00 30.34 H new ATOM 0 HA2 GLY A 18 7.562 4.794 -4.562 1.00 71.43 H new ATOM 0 HA3 GLY A 18 7.870 4.970 -2.846 1.00 71.43 H new ATOM 216 N CYS A 19 5.048 4.092 -2.704 1.00 70.14 N ATOM 217 CA CYS A 19 4.103 3.036 -2.432 1.00 24.24 C ATOM 218 C CYS A 19 2.904 3.101 -3.299 1.00 51.24 C ATOM 219 O CYS A 19 2.503 4.160 -3.790 1.00 43.33 O ATOM 220 CB CYS A 19 3.692 2.911 -0.974 1.00 13.15 C ATOM 221 SG CYS A 19 5.000 2.258 0.137 1.00 65.14 S ATOM 0 H CYS A 19 4.772 5.021 -2.387 1.00 70.14 H new ATOM 0 HA CYS A 19 4.658 2.130 -2.674 1.00 24.24 H new ATOM 0 HB2 CYS A 19 3.383 3.892 -0.612 1.00 13.15 H new ATOM 0 HB3 CYS A 19 2.821 2.259 -0.911 1.00 13.15 H new ATOM 226 N THR A 20 2.338 1.971 -3.461 1.00 21.45 N ATOM 227 CA THR A 20 1.204 1.745 -4.262 1.00 51.33 C ATOM 228 C THR A 20 0.282 0.783 -3.544 1.00 71.41 C ATOM 229 O THR A 20 0.682 0.142 -2.538 1.00 64.15 O ATOM 230 CB THR A 20 1.623 1.141 -5.612 1.00 21.41 C ATOM 231 OG1 THR A 20 2.641 0.141 -5.410 1.00 11.13 O ATOM 232 CG2 THR A 20 2.100 2.198 -6.599 1.00 33.01 C ATOM 0 H THR A 20 2.677 1.123 -3.007 1.00 21.45 H new ATOM 0 HA THR A 20 0.692 2.690 -4.442 1.00 51.33 H new ATOM 0 HB THR A 20 0.740 0.676 -6.050 1.00 21.41 H new ATOM 0 HG1 THR A 20 2.224 -0.697 -5.120 1.00 11.13 H new ATOM 0 HG21 THR A 20 2.384 1.719 -7.536 1.00 33.01 H new ATOM 0 HG22 THR A 20 1.297 2.911 -6.785 1.00 33.01 H new ATOM 0 HG23 THR A 20 2.961 2.722 -6.184 1.00 33.01 H new ATOM 240 N CYS A 21 -0.919 0.664 -4.031 1.00 61.30 N ATOM 241 CA CYS A 21 -1.879 -0.237 -3.462 1.00 62.34 C ATOM 242 C CYS A 21 -1.740 -1.580 -4.173 1.00 54.14 C ATOM 243 O CYS A 21 -2.626 -2.018 -4.912 1.00 40.11 O ATOM 244 CB CYS A 21 -3.293 0.323 -3.634 1.00 61.53 C ATOM 245 SG CYS A 21 -4.554 -0.447 -2.585 1.00 61.01 S ATOM 0 H CYS A 21 -1.261 1.190 -4.835 1.00 61.30 H new ATOM 0 HA CYS A 21 -1.700 -0.362 -2.394 1.00 62.34 H new ATOM 0 HB2 CYS A 21 -3.272 1.393 -3.425 1.00 61.53 H new ATOM 0 HB3 CYS A 21 -3.589 0.207 -4.677 1.00 61.53 H new ATOM 250 N SER A 22 -0.583 -2.197 -3.990 1.00 31.32 N ATOM 251 CA SER A 22 -0.249 -3.440 -4.597 1.00 43.31 C ATOM 252 C SER A 22 -1.158 -4.566 -4.083 1.00 33.31 C ATOM 253 O SER A 22 -1.394 -5.570 -4.769 1.00 53.14 O ATOM 254 CB SER A 22 1.189 -3.715 -4.260 1.00 14.25 C ATOM 255 OG SER A 22 2.009 -2.592 -4.584 1.00 31.20 O ATOM 0 H SER A 22 0.157 -1.823 -3.396 1.00 31.32 H new ATOM 0 HA SER A 22 -0.392 -3.393 -5.677 1.00 43.31 H new ATOM 0 HB2 SER A 22 1.281 -3.944 -3.198 1.00 14.25 H new ATOM 0 HB3 SER A 22 1.534 -4.593 -4.807 1.00 14.25 H new ATOM 0 HG SER A 22 2.941 -2.791 -4.356 1.00 31.20 H new ATOM 261 N TRP A 23 -1.658 -4.397 -2.891 1.00 43.11 N ATOM 262 CA TRP A 23 -2.567 -5.325 -2.308 1.00 60.25 C ATOM 263 C TRP A 23 -3.529 -4.552 -1.467 1.00 73.54 C ATOM 264 O TRP A 23 -3.165 -4.040 -0.431 1.00 22.00 O ATOM 265 CB TRP A 23 -1.836 -6.381 -1.469 1.00 45.45 C ATOM 266 CG TRP A 23 -2.761 -7.417 -0.915 1.00 13.12 C ATOM 267 CD1 TRP A 23 -3.169 -7.552 0.380 1.00 44.04 C ATOM 268 CD2 TRP A 23 -3.421 -8.448 -1.654 1.00 32.55 C ATOM 269 NE1 TRP A 23 -4.028 -8.618 0.491 1.00 61.24 N ATOM 270 CE2 TRP A 23 -4.203 -9.179 -0.745 1.00 70.40 C ATOM 271 CE3 TRP A 23 -3.422 -8.825 -2.999 1.00 75.11 C ATOM 272 CZ2 TRP A 23 -4.977 -10.261 -1.137 1.00 65.11 C ATOM 273 CZ3 TRP A 23 -4.192 -9.899 -3.388 1.00 73.42 C ATOM 274 CH2 TRP A 23 -4.959 -10.606 -2.460 1.00 74.31 C ATOM 0 H TRP A 23 -1.439 -3.599 -2.295 1.00 43.11 H new ATOM 0 HA TRP A 23 -3.095 -5.865 -3.094 1.00 60.25 H new ATOM 0 HB2 TRP A 23 -1.078 -6.867 -2.084 1.00 45.45 H new ATOM 0 HB3 TRP A 23 -1.314 -5.890 -0.648 1.00 45.45 H new ATOM 0 HD1 TRP A 23 -2.862 -6.915 1.197 1.00 44.04 H new ATOM 0 HE1 TRP A 23 -4.465 -8.940 1.355 1.00 61.24 H new ATOM 0 HE3 TRP A 23 -2.829 -8.284 -3.722 1.00 75.11 H new ATOM 0 HZ2 TRP A 23 -5.572 -10.811 -0.423 1.00 65.11 H new ATOM 0 HZ3 TRP A 23 -4.203 -10.198 -4.426 1.00 73.42 H new ATOM 0 HH2 TRP A 23 -5.552 -11.445 -2.795 1.00 74.31 H new ATOM 285 N TRP A 24 -4.731 -4.431 -1.934 1.00 4.44 N ATOM 286 CA TRP A 24 -5.735 -3.670 -1.238 1.00 62.33 C ATOM 287 C TRP A 24 -6.085 -4.389 0.078 1.00 15.32 C ATOM 288 O TRP A 24 -6.178 -5.629 0.104 1.00 74.34 O ATOM 289 CB TRP A 24 -6.967 -3.516 -2.145 1.00 45.00 C ATOM 290 CG TRP A 24 -8.018 -2.589 -1.617 1.00 62.04 C ATOM 291 CD1 TRP A 24 -8.085 -1.245 -1.812 1.00 41.04 C ATOM 292 CD2 TRP A 24 -9.153 -2.935 -0.809 1.00 24.02 C ATOM 293 NE1 TRP A 24 -9.187 -0.733 -1.158 1.00 11.33 N ATOM 294 CE2 TRP A 24 -9.852 -1.747 -0.538 1.00 24.53 C ATOM 295 CE3 TRP A 24 -9.635 -4.132 -0.281 1.00 34.41 C ATOM 296 CZ2 TRP A 24 -11.005 -1.723 0.234 1.00 33.35 C ATOM 297 CZ3 TRP A 24 -10.781 -4.108 0.485 1.00 45.35 C ATOM 298 CH2 TRP A 24 -11.453 -2.910 0.735 1.00 11.14 C ATOM 0 H TRP A 24 -5.050 -4.853 -2.806 1.00 4.44 H new ATOM 0 HA TRP A 24 -5.367 -2.673 -0.994 1.00 62.33 H new ATOM 0 HB2 TRP A 24 -6.641 -3.156 -3.121 1.00 45.00 H new ATOM 0 HB3 TRP A 24 -7.413 -4.499 -2.300 1.00 45.00 H new ATOM 0 HD1 TRP A 24 -7.382 -0.665 -2.391 1.00 41.04 H new ATOM 0 HE1 TRP A 24 -9.460 0.250 -1.142 1.00 11.33 H new ATOM 0 HE3 TRP A 24 -9.119 -5.062 -0.469 1.00 34.41 H new ATOM 0 HZ2 TRP A 24 -11.528 -0.799 0.431 1.00 33.35 H new ATOM 0 HZ3 TRP A 24 -11.165 -5.029 0.898 1.00 45.35 H new ATOM 0 HH2 TRP A 24 -12.348 -2.923 1.339 1.00 11.14 H new ATOM 309 N PRO A 25 -6.271 -3.650 1.190 1.00 14.54 N ATOM 310 CA PRO A 25 -6.188 -2.194 1.254 1.00 45.34 C ATOM 311 C PRO A 25 -4.895 -1.694 1.918 1.00 12.13 C ATOM 312 O PRO A 25 -4.899 -0.667 2.598 1.00 75.51 O ATOM 313 CB PRO A 25 -7.378 -1.876 2.173 1.00 51.10 C ATOM 314 CG PRO A 25 -7.610 -3.128 2.989 1.00 63.15 C ATOM 315 CD PRO A 25 -6.640 -4.172 2.488 1.00 34.23 C ATOM 0 HA PRO A 25 -6.198 -1.729 0.268 1.00 45.34 H new ATOM 0 HB2 PRO A 25 -7.159 -1.024 2.817 1.00 51.10 H new ATOM 0 HB3 PRO A 25 -8.263 -1.617 1.592 1.00 51.10 H new ATOM 0 HG2 PRO A 25 -7.451 -2.932 4.049 1.00 63.15 H new ATOM 0 HG3 PRO A 25 -8.638 -3.474 2.880 1.00 63.15 H new ATOM 0 HD2 PRO A 25 -5.777 -4.275 3.146 1.00 34.23 H new ATOM 0 HD3 PRO A 25 -7.103 -5.156 2.414 1.00 34.23 H new ATOM 323 N VAL A 26 -3.799 -2.361 1.692 1.00 3.32 N ATOM 324 CA VAL A 26 -2.560 -1.966 2.332 1.00 5.44 C ATOM 325 C VAL A 26 -1.548 -1.433 1.311 1.00 3.55 C ATOM 326 O VAL A 26 -1.357 -2.004 0.224 1.00 13.21 O ATOM 327 CB VAL A 26 -1.943 -3.116 3.205 1.00 1.01 C ATOM 328 CG1 VAL A 26 -1.628 -4.359 2.384 1.00 72.44 C ATOM 329 CG2 VAL A 26 -0.704 -2.638 3.960 1.00 72.02 C ATOM 0 H VAL A 26 -3.729 -3.173 1.078 1.00 3.32 H new ATOM 0 HA VAL A 26 -2.805 -1.152 3.015 1.00 5.44 H new ATOM 0 HB VAL A 26 -2.703 -3.394 3.935 1.00 1.01 H new ATOM 0 HG11 VAL A 26 -1.203 -5.125 3.032 1.00 72.44 H new ATOM 0 HG12 VAL A 26 -2.544 -4.736 1.928 1.00 72.44 H new ATOM 0 HG13 VAL A 26 -0.911 -4.107 1.603 1.00 72.44 H new ATOM 0 HG21 VAL A 26 -0.301 -3.458 4.555 1.00 72.02 H new ATOM 0 HG22 VAL A 26 0.049 -2.302 3.247 1.00 72.02 H new ATOM 0 HG23 VAL A 26 -0.975 -1.812 4.618 1.00 72.02 H new ATOM 339 N CYS A 27 -0.889 -0.350 1.647 1.00 50.32 N ATOM 340 CA CYS A 27 0.069 0.174 0.757 1.00 42.31 C ATOM 341 C CYS A 27 1.376 -0.455 1.026 1.00 52.30 C ATOM 342 O CYS A 27 1.806 -0.633 2.177 1.00 1.54 O ATOM 343 CB CYS A 27 0.225 1.643 0.877 1.00 61.12 C ATOM 344 SG CYS A 27 -1.289 2.592 0.618 1.00 12.32 S ATOM 0 H CYS A 27 -1.008 0.165 2.519 1.00 50.32 H new ATOM 0 HA CYS A 27 -0.282 -0.043 -0.252 1.00 42.31 H new ATOM 0 HB2 CYS A 27 0.615 1.872 1.869 1.00 61.12 H new ATOM 0 HB3 CYS A 27 0.972 1.975 0.156 1.00 61.12 H new ATOM 349 N THR A 28 2.000 -0.749 -0.008 1.00 40.04 N ATOM 350 CA THR A 28 3.221 -1.446 -0.010 1.00 62.11 C ATOM 351 C THR A 28 4.135 -0.848 -1.051 1.00 41.43 C ATOM 352 O THR A 28 3.685 -0.093 -1.914 1.00 53.15 O ATOM 353 CB THR A 28 2.977 -2.945 -0.276 1.00 61.23 C ATOM 354 OG1 THR A 28 1.965 -3.101 -1.271 1.00 63.10 O ATOM 355 CG2 THR A 28 2.570 -3.681 0.985 1.00 63.51 C ATOM 0 H THR A 28 1.671 -0.505 -0.942 1.00 40.04 H new ATOM 0 HA THR A 28 3.698 -1.355 0.966 1.00 62.11 H new ATOM 0 HB THR A 28 3.914 -3.377 -0.628 1.00 61.23 H new ATOM 0 HG1 THR A 28 2.086 -2.425 -1.970 1.00 63.10 H new ATOM 0 HG21 THR A 28 2.407 -4.734 0.755 1.00 63.51 H new ATOM 0 HG22 THR A 28 3.360 -3.590 1.730 1.00 63.51 H new ATOM 0 HG23 THR A 28 1.649 -3.249 1.377 1.00 63.51 H new ATOM 363 N ARG A 29 5.397 -1.164 -0.973 1.00 74.31 N ATOM 364 CA ARG A 29 6.360 -0.592 -1.877 1.00 52.54 C ATOM 365 C ARG A 29 6.423 -1.460 -3.136 1.00 61.22 C ATOM 366 O ARG A 29 6.003 -1.055 -4.206 1.00 13.41 O ATOM 367 CB ARG A 29 7.720 -0.559 -1.183 1.00 41.43 C ATOM 368 CG ARG A 29 8.660 0.498 -1.641 1.00 62.43 C ATOM 369 CD ARG A 29 8.276 1.844 -1.100 1.00 74.12 C ATOM 370 NE ARG A 29 9.387 2.742 -1.231 1.00 12.24 N ATOM 371 CZ ARG A 29 9.411 4.039 -0.890 1.00 61.14 C ATOM 372 NH1 ARG A 29 8.336 4.618 -0.361 1.00 4.34 N ATOM 373 NH2 ARG A 29 10.525 4.745 -1.054 1.00 21.43 N ATOM 0 H ARG A 29 5.786 -1.816 -0.292 1.00 74.31 H new ATOM 0 HA ARG A 29 6.077 0.423 -2.157 1.00 52.54 H new ATOM 0 HB2 ARG A 29 7.557 -0.433 -0.113 1.00 41.43 H new ATOM 0 HB3 ARG A 29 8.199 -1.528 -1.320 1.00 41.43 H new ATOM 0 HG2 ARG A 29 9.672 0.251 -1.321 1.00 62.43 H new ATOM 0 HG3 ARG A 29 8.670 0.531 -2.730 1.00 62.43 H new ATOM 0 HD2 ARG A 29 7.413 2.233 -1.641 1.00 74.12 H new ATOM 0 HD3 ARG A 29 7.984 1.758 -0.053 1.00 74.12 H new ATOM 0 HE ARG A 29 10.245 2.355 -1.623 1.00 12.24 H new ATOM 0 HH11 ARG A 29 7.486 4.075 -0.212 1.00 4.34 H new ATOM 0 HH12 ARG A 29 8.363 5.605 -0.104 1.00 4.34 H new ATOM 0 HH21 ARG A 29 11.359 4.300 -1.438 1.00 21.43 H new ATOM 0 HH22 ARG A 29 10.546 5.732 -0.796 1.00 21.43 H new ATOM 387 N ASN A 30 6.894 -2.662 -2.976 1.00 35.42 N ATOM 388 CA ASN A 30 6.953 -3.645 -4.007 1.00 43.40 C ATOM 389 C ASN A 30 6.332 -4.873 -3.413 1.00 32.12 C ATOM 390 O ASN A 30 6.600 -6.001 -3.792 1.00 1.31 O ATOM 391 CB ASN A 30 8.411 -3.911 -4.370 1.00 31.25 C ATOM 392 CG ASN A 30 9.295 -4.318 -3.191 1.00 51.54 C ATOM 393 OD1 ASN A 30 9.411 -5.492 -2.864 1.00 62.03 O ATOM 394 ND2 ASN A 30 9.942 -3.364 -2.576 1.00 12.32 N ATOM 0 H ASN A 30 7.262 -2.994 -2.084 1.00 35.42 H new ATOM 0 HA ASN A 30 6.438 -3.332 -4.915 1.00 43.40 H new ATOM 0 HB2 ASN A 30 8.447 -4.698 -5.123 1.00 31.25 H new ATOM 0 HB3 ASN A 30 8.828 -3.014 -4.827 1.00 31.25 H new ATOM 0 HD21 ASN A 30 10.565 -3.588 -1.800 1.00 12.32 H new ATOM 0 HD22 ASN A 30 9.824 -2.395 -2.872 1.00 12.32 H new TER 401 ASN A 30