USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 238 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 15 GLN : amide:sc= 0.972 K(o=2.1,f=-2.6) USER MOD Set 1.2: A 19 CYS SG : rot 167:sc= 1.12 USER MOD Set 2.1: A 1 ASN : amide:sc=-0.00603 X(o=0.11,f=0.1) USER MOD Set 2.2: A 5 CYS SG : rot -30:sc= 0.118 USER MOD Single : A 1 ASN N :NH3+ -175:sc= -0.158 (180deg=-0.187) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.0701 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0065 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 26 CYS SG : rot 180:sc= -1.16 USER MOD Single : A 27 CYS SG : rot 77:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -24.397 -7.447 7.315 1.00 0.00 N ATOM 2 CA ASN A 1 -23.105 -6.910 6.822 1.00 0.00 C ATOM 3 C ASN A 1 -22.670 -5.702 7.644 1.00 0.00 C ATOM 4 O ASN A 1 -21.568 -5.183 7.460 1.00 0.00 O ATOM 5 CB ASN A 1 -23.208 -6.502 5.348 1.00 0.00 C ATOM 6 CG ASN A 1 -23.588 -7.655 4.440 1.00 0.00 C ATOM 7 OD1 ASN A 1 -24.767 -7.909 4.207 1.00 0.00 O ATOM 8 ND2 ASN A 1 -22.594 -8.354 3.911 1.00 0.00 N ATOM 0 H1 ASN A 1 -24.631 -8.318 6.797 1.00 0.00 H new ATOM 0 H2 ASN A 1 -24.320 -7.658 8.330 1.00 0.00 H new ATOM 0 H3 ASN A 1 -25.146 -6.742 7.164 1.00 0.00 H new ATOM 0 HA ASN A 1 -22.363 -7.702 6.924 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -23.948 -5.708 5.247 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -22.253 -6.090 5.023 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -22.795 -9.134 3.286 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -21.628 -8.112 4.129 1.00 0.00 H new ATOM 17 N GLY A 2 -23.532 -5.248 8.547 1.00 0.00 N ATOM 18 CA GLY A 2 -23.211 -4.090 9.359 1.00 0.00 C ATOM 19 C GLY A 2 -23.714 -2.809 8.729 1.00 0.00 C ATOM 20 O GLY A 2 -24.691 -2.826 7.978 1.00 0.00 O ATOM 0 H GLY A 2 -24.446 -5.661 8.731 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -23.652 -4.206 10.349 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -22.131 -4.029 9.496 1.00 0.00 H new ATOM 24 N ALA A 3 -23.052 -1.698 9.019 1.00 0.00 N ATOM 25 CA ALA A 3 -23.436 -0.422 8.441 1.00 0.00 C ATOM 26 C ALA A 3 -22.898 -0.308 7.024 1.00 0.00 C ATOM 27 O ALA A 3 -23.640 -0.019 6.085 1.00 0.00 O ATOM 28 CB ALA A 3 -22.934 0.728 9.298 1.00 0.00 C ATOM 0 H ALA A 3 -22.250 -1.656 9.648 1.00 0.00 H new ATOM 0 HA ALA A 3 -24.524 -0.368 8.407 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -23.232 1.675 8.847 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -23.362 0.651 10.297 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -21.847 0.684 9.365 1.00 0.00 H new ATOM 34 N ILE A 4 -21.606 -0.556 6.872 1.00 0.00 N ATOM 35 CA ILE A 4 -20.983 -0.543 5.562 1.00 0.00 C ATOM 36 C ILE A 4 -21.198 -1.889 4.882 1.00 0.00 C ATOM 37 O ILE A 4 -20.391 -2.811 5.023 1.00 0.00 O ATOM 38 CB ILE A 4 -19.470 -0.244 5.640 1.00 0.00 C ATOM 39 CG1 ILE A 4 -19.216 1.043 6.440 1.00 0.00 C ATOM 40 CG2 ILE A 4 -18.882 -0.129 4.235 1.00 0.00 C ATOM 41 CD1 ILE A 4 -19.822 2.288 5.818 1.00 0.00 C ATOM 0 H ILE A 4 -20.970 -0.768 7.641 1.00 0.00 H new ATOM 0 HA ILE A 4 -21.450 0.254 4.984 1.00 0.00 H new ATOM 0 HB ILE A 4 -18.978 -1.069 6.156 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -19.619 0.919 7.445 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -18.141 1.188 6.543 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -17.815 0.082 4.303 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -19.033 -1.066 3.700 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -19.378 0.680 3.698 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -19.598 3.153 6.443 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -19.401 2.440 4.824 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -20.902 2.167 5.740 1.00 0.00 H new ATOM 53 N CYS A 5 -22.296 -1.998 4.152 1.00 0.00 N ATOM 54 CA CYS A 5 -22.647 -3.239 3.476 1.00 0.00 C ATOM 55 C CYS A 5 -21.751 -3.462 2.262 1.00 0.00 C ATOM 56 O CYS A 5 -21.712 -4.557 1.701 1.00 0.00 O ATOM 57 CB CYS A 5 -24.122 -3.223 3.060 1.00 0.00 C ATOM 58 SG CYS A 5 -24.716 -4.776 2.348 1.00 0.00 S ATOM 0 H CYS A 5 -22.963 -1.239 4.011 1.00 0.00 H new ATOM 0 HA CYS A 5 -22.493 -4.065 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -24.730 -2.981 3.932 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -24.273 -2.424 2.335 1.00 0.00 H new ATOM 0 HG CYS A 5 -23.738 -5.375 1.737 1.00 0.00 H new ATOM 64 N TRP A 6 -21.014 -2.425 1.877 1.00 0.00 N ATOM 65 CA TRP A 6 -20.106 -2.507 0.737 1.00 0.00 C ATOM 66 C TRP A 6 -18.919 -3.415 1.046 1.00 0.00 C ATOM 67 O TRP A 6 -18.203 -3.843 0.139 1.00 0.00 O ATOM 68 CB TRP A 6 -19.616 -1.112 0.335 1.00 0.00 C ATOM 69 CG TRP A 6 -20.718 -0.209 -0.128 1.00 0.00 C ATOM 70 CD1 TRP A 6 -21.489 0.604 0.647 1.00 0.00 C ATOM 71 CD2 TRP A 6 -21.171 -0.028 -1.473 1.00 0.00 C ATOM 72 NE1 TRP A 6 -22.399 1.276 -0.130 1.00 0.00 N ATOM 73 CE2 TRP A 6 -22.223 0.907 -1.437 1.00 0.00 C ATOM 74 CE3 TRP A 6 -20.792 -0.566 -2.707 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -22.896 1.313 -2.586 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -21.461 -0.160 -3.845 1.00 0.00 C ATOM 77 CH2 TRP A 6 -22.503 0.770 -3.777 1.00 0.00 C ATOM 0 H TRP A 6 -21.028 -1.516 2.339 1.00 0.00 H new ATOM 0 HA TRP A 6 -20.657 -2.938 -0.099 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -19.112 -0.652 1.185 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -18.877 -1.209 -0.460 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -21.397 0.705 1.718 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -23.093 1.942 0.210 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -19.990 -1.287 -2.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -23.701 2.032 -2.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -21.175 -0.568 -4.803 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -23.008 1.065 -4.685 1.00 0.00 H new ATOM 88 N GLY A 7 -18.711 -3.703 2.325 1.00 0.00 N ATOM 89 CA GLY A 7 -17.644 -4.597 2.712 1.00 0.00 C ATOM 90 C GLY A 7 -17.007 -4.205 4.027 1.00 0.00 C ATOM 91 O GLY A 7 -16.448 -3.115 4.139 1.00 0.00 O ATOM 0 H GLY A 7 -19.263 -3.332 3.098 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.035 -5.612 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.883 -4.608 1.932 1.00 0.00 H new ATOM 95 N PRO A 8 -17.097 -5.063 5.059 1.00 0.00 N ATOM 96 CA PRO A 8 -16.422 -4.831 6.340 1.00 0.00 C ATOM 97 C PRO A 8 -14.906 -4.891 6.190 1.00 0.00 C ATOM 98 O PRO A 8 -14.163 -4.225 6.910 1.00 0.00 O ATOM 99 CB PRO A 8 -16.912 -5.975 7.239 1.00 0.00 C ATOM 100 CG PRO A 8 -18.093 -6.559 6.538 1.00 0.00 C ATOM 101 CD PRO A 8 -17.874 -6.312 5.073 1.00 0.00 C ATOM 0 HA PRO A 8 -16.647 -3.844 6.744 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -16.132 -6.723 7.382 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.186 -5.607 8.228 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -18.180 -7.626 6.744 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -19.018 -6.092 6.878 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.330 -7.131 4.603 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -18.817 -6.206 4.536 1.00 0.00 H new ATOM 109 N CYS A 9 -14.458 -5.694 5.240 1.00 0.00 N ATOM 110 CA CYS A 9 -13.040 -5.832 4.952 1.00 0.00 C ATOM 111 C CYS A 9 -12.816 -5.828 3.446 1.00 0.00 C ATOM 112 O CYS A 9 -12.723 -6.885 2.818 1.00 0.00 O ATOM 113 CB CYS A 9 -12.491 -7.118 5.576 1.00 0.00 C ATOM 114 SG CYS A 9 -12.670 -7.201 7.376 1.00 0.00 S ATOM 0 H CYS A 9 -15.062 -6.266 4.650 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.506 -4.988 5.388 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.002 -7.972 5.131 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.435 -7.210 5.322 1.00 0.00 H new ATOM 0 HG CYS A 9 -12.179 -8.324 7.810 1.00 0.00 H new ATOM 120 N PRO A 10 -12.747 -4.625 2.852 1.00 0.00 N ATOM 121 CA PRO A 10 -12.607 -4.452 1.402 1.00 0.00 C ATOM 122 C PRO A 10 -11.361 -5.138 0.845 1.00 0.00 C ATOM 123 O PRO A 10 -10.234 -4.805 1.216 1.00 0.00 O ATOM 124 CB PRO A 10 -12.503 -2.931 1.233 1.00 0.00 C ATOM 125 CG PRO A 10 -13.133 -2.368 2.456 1.00 0.00 C ATOM 126 CD PRO A 10 -12.798 -3.332 3.555 1.00 0.00 C ATOM 0 HA PRO A 10 -13.439 -4.900 0.860 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.464 -2.613 1.141 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.019 -2.597 0.333 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -12.746 -1.373 2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.212 -2.271 2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.846 -3.091 4.028 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.554 -3.328 4.340 1.00 0.00 H new ATOM 134 N THR A 11 -11.570 -6.090 -0.056 1.00 0.00 N ATOM 135 CA THR A 11 -10.473 -6.841 -0.638 1.00 0.00 C ATOM 136 C THR A 11 -9.910 -6.132 -1.861 1.00 0.00 C ATOM 137 O THR A 11 -8.697 -6.079 -2.052 1.00 0.00 O ATOM 138 CB THR A 11 -10.914 -8.262 -1.028 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.125 -8.209 -1.795 1.00 0.00 O ATOM 140 CG2 THR A 11 -11.127 -9.120 0.210 1.00 0.00 C ATOM 0 H THR A 11 -12.493 -6.358 -0.398 1.00 0.00 H new ATOM 0 HA THR A 11 -9.694 -6.910 0.122 1.00 0.00 H new ATOM 0 HB THR A 11 -10.125 -8.711 -1.631 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.397 -9.118 -2.040 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.438 -10.121 -0.090 1.00 0.00 H new ATOM 0 HG22 THR A 11 -10.196 -9.183 0.773 1.00 0.00 H new ATOM 0 HG23 THR A 11 -11.899 -8.672 0.835 1.00 0.00 H new ATOM 148 N ALA A 12 -10.795 -5.566 -2.674 1.00 0.00 N ATOM 149 CA ALA A 12 -10.384 -4.857 -3.881 1.00 0.00 C ATOM 150 C ALA A 12 -9.588 -3.611 -3.519 1.00 0.00 C ATOM 151 O ALA A 12 -8.708 -3.181 -4.263 1.00 0.00 O ATOM 152 CB ALA A 12 -11.597 -4.489 -4.724 1.00 0.00 C ATOM 0 H ALA A 12 -11.803 -5.584 -2.519 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.746 -5.517 -4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.271 -3.961 -5.620 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.129 -5.396 -5.011 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.261 -3.846 -4.146 1.00 0.00 H new ATOM 158 N PHE A 13 -9.897 -3.049 -2.358 1.00 0.00 N ATOM 159 CA PHE A 13 -9.182 -1.886 -1.851 1.00 0.00 C ATOM 160 C PHE A 13 -7.716 -2.227 -1.592 1.00 0.00 C ATOM 161 O PHE A 13 -6.833 -1.390 -1.770 1.00 0.00 O ATOM 162 CB PHE A 13 -9.842 -1.385 -0.566 1.00 0.00 C ATOM 163 CG PHE A 13 -9.175 -0.184 0.036 1.00 0.00 C ATOM 164 CD1 PHE A 13 -8.349 -0.318 1.138 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.373 1.076 -0.499 1.00 0.00 C ATOM 166 CE1 PHE A 13 -7.733 0.780 1.695 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.760 2.181 0.054 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.939 2.033 1.154 1.00 0.00 C ATOM 0 H PHE A 13 -10.642 -3.382 -1.747 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.224 -1.098 -2.603 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.884 -1.142 -0.776 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.844 -2.192 0.167 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.186 -1.296 1.566 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.015 1.196 -1.359 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.089 0.661 2.554 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.922 3.160 -0.373 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.459 2.896 1.591 1.00 0.00 H new ATOM 178 N ARG A 14 -7.466 -3.473 -1.202 1.00 0.00 N ATOM 179 CA ARG A 14 -6.115 -3.929 -0.886 1.00 0.00 C ATOM 180 C ARG A 14 -5.234 -3.927 -2.131 1.00 0.00 C ATOM 181 O ARG A 14 -4.015 -3.802 -2.040 1.00 0.00 O ATOM 182 CB ARG A 14 -6.157 -5.335 -0.280 1.00 0.00 C ATOM 183 CG ARG A 14 -6.967 -5.419 1.005 1.00 0.00 C ATOM 184 CD ARG A 14 -7.099 -6.853 1.504 1.00 0.00 C ATOM 185 NE ARG A 14 -7.913 -6.930 2.717 1.00 0.00 N ATOM 186 CZ ARG A 14 -8.520 -8.037 3.146 1.00 0.00 C ATOM 187 NH1 ARG A 14 -8.403 -9.176 2.471 1.00 0.00 N ATOM 188 NH2 ARG A 14 -9.238 -8.004 4.258 1.00 0.00 N ATOM 0 H ARG A 14 -8.185 -4.189 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.687 -3.239 -0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.579 -6.025 -1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.138 -5.666 -0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.491 -4.810 1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.959 -5.001 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.547 -7.470 0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.108 -7.262 1.704 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.024 -6.081 3.271 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.845 -9.208 1.618 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.871 -10.018 2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.325 -7.134 4.783 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.704 -8.849 4.589 1.00 0.00 H new ATOM 202 N GLN A 15 -5.869 -4.047 -3.292 1.00 0.00 N ATOM 203 CA GLN A 15 -5.160 -4.059 -4.567 1.00 0.00 C ATOM 204 C GLN A 15 -4.590 -2.675 -4.868 1.00 0.00 C ATOM 205 O GLN A 15 -3.592 -2.533 -5.578 1.00 0.00 O ATOM 206 CB GLN A 15 -6.109 -4.494 -5.688 1.00 0.00 C ATOM 207 CG GLN A 15 -5.414 -4.789 -7.005 1.00 0.00 C ATOM 208 CD GLN A 15 -4.445 -5.951 -6.905 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.639 -6.871 -6.113 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.393 -5.916 -7.705 1.00 0.00 N ATOM 0 H GLN A 15 -6.881 -4.138 -3.376 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.336 -4.769 -4.505 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.650 -5.384 -5.367 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.850 -3.711 -5.847 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.163 -5.010 -7.765 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.877 -3.900 -7.335 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.268 -5.135 -8.349 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.707 -6.670 -7.679 1.00 0.00 H new ATOM 219 N ILE A 16 -5.236 -1.657 -4.318 1.00 0.00 N ATOM 220 CA ILE A 16 -4.790 -0.284 -4.489 1.00 0.00 C ATOM 221 C ILE A 16 -3.959 0.150 -3.286 1.00 0.00 C ATOM 222 O ILE A 16 -2.941 0.831 -3.432 1.00 0.00 O ATOM 223 CB ILE A 16 -5.991 0.675 -4.667 1.00 0.00 C ATOM 224 CG1 ILE A 16 -6.838 0.262 -5.882 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.515 2.117 -4.814 1.00 0.00 C ATOM 226 CD1 ILE A 16 -6.084 0.296 -7.198 1.00 0.00 C ATOM 0 H ILE A 16 -6.075 -1.758 -3.747 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.178 -0.238 -5.390 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.613 0.609 -3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.221 -0.746 -5.720 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.701 0.924 -5.952 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.376 2.774 -4.938 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.961 2.410 -3.922 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.867 2.199 -5.687 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.749 -0.008 -8.006 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.724 1.308 -7.385 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.236 -0.387 -7.149 1.00 0.00 H new ATOM 238 N GLY A 17 -4.397 -0.264 -2.101 1.00 0.00 N ATOM 239 CA GLY A 17 -3.699 0.074 -0.876 1.00 0.00 C ATOM 240 C GLY A 17 -2.280 -0.444 -0.861 1.00 0.00 C ATOM 241 O GLY A 17 -1.329 0.337 -0.815 1.00 0.00 O ATOM 0 H GLY A 17 -5.233 -0.834 -1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.689 1.157 -0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.242 -0.338 -0.026 1.00 0.00 H new ATOM 245 N ASN A 18 -2.127 -1.760 -0.910 1.00 0.00 N ATOM 246 CA ASN A 18 -0.805 -2.364 -0.925 1.00 0.00 C ATOM 247 C ASN A 18 -0.671 -3.332 -2.099 1.00 0.00 C ATOM 248 O ASN A 18 -0.522 -2.899 -3.241 1.00 0.00 O ATOM 249 CB ASN A 18 -0.494 -3.075 0.401 1.00 0.00 C ATOM 250 CG ASN A 18 -0.455 -2.134 1.592 1.00 0.00 C ATOM 251 OD1 ASN A 18 0.576 -1.525 1.880 1.00 0.00 O ATOM 252 ND2 ASN A 18 -1.564 -2.026 2.307 1.00 0.00 N ATOM 0 H ASN A 18 -2.899 -2.426 -0.940 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.076 -1.563 -1.048 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.246 -3.844 0.578 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.467 -3.583 0.316 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.584 -1.422 3.129 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.398 -2.547 2.036 1.00 0.00 H new ATOM 259 N CYS A 19 -0.749 -4.630 -1.816 1.00 0.00 N ATOM 260 CA CYS A 19 -0.635 -5.674 -2.836 1.00 0.00 C ATOM 261 C CYS A 19 0.588 -5.450 -3.732 1.00 0.00 C ATOM 262 O CYS A 19 0.478 -5.360 -4.958 1.00 0.00 O ATOM 263 CB CYS A 19 -1.914 -5.744 -3.673 1.00 0.00 C ATOM 264 SG CYS A 19 -2.045 -7.221 -4.711 1.00 0.00 S ATOM 0 H CYS A 19 -0.893 -4.990 -0.873 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.499 -6.628 -2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.774 -5.707 -3.005 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.966 -4.861 -4.310 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.258 -7.325 -5.167 1.00 0.00 H new ATOM 270 N GLY A 20 1.751 -5.347 -3.108 1.00 0.00 N ATOM 271 CA GLY A 20 2.980 -5.181 -3.858 1.00 0.00 C ATOM 272 C GLY A 20 3.364 -3.728 -4.054 1.00 0.00 C ATOM 273 O GLY A 20 3.924 -3.363 -5.086 1.00 0.00 O ATOM 0 H GLY A 20 1.867 -5.375 -2.095 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.788 -5.698 -3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.871 -5.657 -4.833 1.00 0.00 H new ATOM 277 N ARG A 21 3.072 -2.898 -3.063 1.00 0.00 N ATOM 278 CA ARG A 21 3.451 -1.488 -3.116 1.00 0.00 C ATOM 279 C ARG A 21 4.894 -1.321 -2.673 1.00 0.00 C ATOM 280 O ARG A 21 5.619 -0.461 -3.173 1.00 0.00 O ATOM 281 CB ARG A 21 2.532 -0.633 -2.237 1.00 0.00 C ATOM 282 CG ARG A 21 1.157 -0.397 -2.836 1.00 0.00 C ATOM 283 CD ARG A 21 1.207 0.578 -4.001 1.00 0.00 C ATOM 284 NE ARG A 21 1.543 1.927 -3.556 1.00 0.00 N ATOM 285 CZ ARG A 21 2.180 2.824 -4.303 1.00 0.00 C ATOM 286 NH1 ARG A 21 2.586 2.509 -5.525 1.00 0.00 N ATOM 287 NH2 ARG A 21 2.416 4.037 -3.821 1.00 0.00 N ATOM 0 H ARG A 21 2.576 -3.172 -2.215 1.00 0.00 H new ATOM 0 HA ARG A 21 3.347 -1.148 -4.146 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.417 -1.118 -1.268 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.010 0.330 -2.057 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.740 -1.346 -3.174 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.487 -0.011 -2.068 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.945 0.240 -4.729 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.242 0.591 -4.508 1.00 0.00 H new ATOM 0 HE ARG A 21 1.272 2.199 -2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.410 1.575 -5.896 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.074 3.200 -6.094 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.109 4.280 -2.879 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.904 4.727 -4.392 1.00 0.00 H new ATOM 301 N PHE A 22 5.304 -2.159 -1.738 1.00 0.00 N ATOM 302 CA PHE A 22 6.666 -2.146 -1.248 1.00 0.00 C ATOM 303 C PHE A 22 7.271 -3.535 -1.376 1.00 0.00 C ATOM 304 O PHE A 22 6.602 -4.542 -1.128 1.00 0.00 O ATOM 305 CB PHE A 22 6.714 -1.666 0.208 1.00 0.00 C ATOM 306 CG PHE A 22 5.884 -2.485 1.159 1.00 0.00 C ATOM 307 CD1 PHE A 22 6.466 -3.487 1.918 1.00 0.00 C ATOM 308 CD2 PHE A 22 4.525 -2.248 1.297 1.00 0.00 C ATOM 309 CE1 PHE A 22 5.710 -4.237 2.794 1.00 0.00 C ATOM 310 CE2 PHE A 22 3.765 -2.998 2.171 1.00 0.00 C ATOM 311 CZ PHE A 22 4.357 -3.994 2.922 1.00 0.00 C ATOM 0 H PHE A 22 4.706 -2.861 -1.302 1.00 0.00 H new ATOM 0 HA PHE A 22 7.250 -1.450 -1.849 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.750 -1.676 0.547 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.375 -0.631 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.524 -3.683 1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.056 -1.468 0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.177 -5.015 3.380 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.707 -2.806 2.268 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.764 -4.581 3.607 1.00 0.00 H new ATOM 321 N ARG A 23 8.513 -3.593 -1.814 1.00 0.00 N ATOM 322 CA ARG A 23 9.209 -4.861 -1.947 1.00 0.00 C ATOM 323 C ARG A 23 10.165 -5.059 -0.780 1.00 0.00 C ATOM 324 O ARG A 23 11.164 -4.347 -0.658 1.00 0.00 O ATOM 325 CB ARG A 23 9.970 -4.914 -3.273 1.00 0.00 C ATOM 326 CG ARG A 23 9.097 -4.706 -4.510 1.00 0.00 C ATOM 327 CD ARG A 23 8.222 -5.915 -4.822 1.00 0.00 C ATOM 328 NE ARG A 23 7.277 -6.225 -3.748 1.00 0.00 N ATOM 329 CZ ARG A 23 6.658 -7.398 -3.631 1.00 0.00 C ATOM 330 NH1 ARG A 23 6.852 -8.343 -4.542 1.00 0.00 N ATOM 331 NH2 ARG A 23 5.838 -7.620 -2.610 1.00 0.00 N ATOM 0 H ARG A 23 9.063 -2.777 -2.084 1.00 0.00 H new ATOM 0 HA ARG A 23 8.474 -5.666 -1.938 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.750 -4.152 -3.261 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.469 -5.880 -3.353 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.463 -3.833 -4.359 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.734 -4.493 -5.368 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.670 -5.730 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.858 -6.782 -5.001 1.00 0.00 H new ATOM 0 HE ARG A 23 7.082 -5.505 -3.053 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.475 -8.171 -5.331 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.378 -9.242 -4.453 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.682 -6.891 -1.914 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.365 -8.519 -2.522 1.00 0.00 H new ATOM 345 N VAL A 24 9.857 -6.027 0.071 1.00 0.00 N ATOM 346 CA VAL A 24 10.651 -6.280 1.268 1.00 0.00 C ATOM 347 C VAL A 24 12.055 -6.767 0.901 1.00 0.00 C ATOM 348 O VAL A 24 13.022 -6.486 1.607 1.00 0.00 O ATOM 349 CB VAL A 24 9.954 -7.296 2.211 1.00 0.00 C ATOM 350 CG1 VAL A 24 9.793 -8.660 1.553 1.00 0.00 C ATOM 351 CG2 VAL A 24 10.709 -7.423 3.526 1.00 0.00 C ATOM 0 H VAL A 24 9.060 -6.653 -0.045 1.00 0.00 H new ATOM 0 HA VAL A 24 10.741 -5.335 1.803 1.00 0.00 H new ATOM 0 HB VAL A 24 8.956 -6.911 2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.301 -9.342 2.246 1.00 0.00 H new ATOM 0 HG12 VAL A 24 9.189 -8.560 0.651 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.774 -9.055 1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.201 -8.141 4.170 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.725 -7.767 3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.743 -6.453 4.021 1.00 0.00 H new ATOM 361 N ARG A 25 12.167 -7.465 -0.222 1.00 0.00 N ATOM 362 CA ARG A 25 13.459 -7.952 -0.695 1.00 0.00 C ATOM 363 C ARG A 25 14.344 -6.785 -1.109 1.00 0.00 C ATOM 364 O ARG A 25 15.554 -6.793 -0.884 1.00 0.00 O ATOM 365 CB ARG A 25 13.273 -8.919 -1.869 1.00 0.00 C ATOM 366 CG ARG A 25 12.469 -10.162 -1.513 1.00 0.00 C ATOM 367 CD ARG A 25 13.117 -10.949 -0.381 1.00 0.00 C ATOM 368 NE ARG A 25 12.276 -12.047 0.093 1.00 0.00 N ATOM 369 CZ ARG A 25 12.604 -12.835 1.117 1.00 0.00 C ATOM 370 NH1 ARG A 25 13.774 -12.681 1.728 1.00 0.00 N ATOM 371 NH2 ARG A 25 11.770 -13.784 1.524 1.00 0.00 N ATOM 0 H ARG A 25 11.379 -7.707 -0.823 1.00 0.00 H new ATOM 0 HA ARG A 25 13.945 -8.488 0.121 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.775 -8.395 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 25 14.253 -9.223 -2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.460 -9.871 -1.222 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.376 -10.799 -2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 25 14.072 -11.349 -0.722 1.00 0.00 H new ATOM 0 HD3 ARG A 25 13.331 -10.276 0.449 1.00 0.00 H new ATOM 0 HE ARG A 25 11.392 -12.219 -0.385 1.00 0.00 H new ATOM 0 HH11 ARG A 25 14.422 -11.959 1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 25 14.024 -13.285 2.511 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.874 -13.912 1.053 1.00 0.00 H new ATOM 0 HH22 ARG A 25 12.025 -14.385 2.308 1.00 0.00 H new ATOM 385 N CYS A 26 13.721 -5.773 -1.694 1.00 0.00 N ATOM 386 CA CYS A 26 14.431 -4.579 -2.127 1.00 0.00 C ATOM 387 C CYS A 26 14.816 -3.715 -0.932 1.00 0.00 C ATOM 388 O CYS A 26 15.746 -2.915 -1.008 1.00 0.00 O ATOM 389 CB CYS A 26 13.562 -3.781 -3.100 1.00 0.00 C ATOM 390 SG CYS A 26 13.022 -4.735 -4.537 1.00 0.00 S ATOM 0 H CYS A 26 12.718 -5.755 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 26 15.346 -4.884 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 26 12.685 -3.410 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.120 -2.909 -3.442 1.00 0.00 H new ATOM 0 HG CYS A 26 12.290 -3.984 -5.306 1.00 0.00 H new ATOM 396 N CYS A 27 14.092 -3.883 0.170 1.00 0.00 N ATOM 397 CA CYS A 27 14.378 -3.146 1.392 1.00 0.00 C ATOM 398 C CYS A 27 15.471 -3.844 2.196 1.00 0.00 C ATOM 399 O CYS A 27 16.271 -3.193 2.869 1.00 0.00 O ATOM 400 CB CYS A 27 13.109 -3.005 2.234 1.00 0.00 C ATOM 401 SG CYS A 27 11.735 -2.215 1.364 1.00 0.00 S ATOM 0 H CYS A 27 13.302 -4.524 0.240 1.00 0.00 H new ATOM 0 HA CYS A 27 14.732 -2.151 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 27 12.794 -3.994 2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 27 13.341 -2.426 3.128 1.00 0.00 H new ATOM 0 HG CYS A 27 11.197 -3.065 0.540 1.00 0.00 H new ATOM 407 N ARG A 28 15.497 -5.172 2.121 1.00 0.00 N ATOM 408 CA ARG A 28 16.525 -5.956 2.794 1.00 0.00 C ATOM 409 C ARG A 28 17.883 -5.696 2.164 1.00 0.00 C ATOM 410 O ARG A 28 18.854 -5.397 2.858 1.00 0.00 O ATOM 411 CB ARG A 28 16.201 -7.454 2.737 1.00 0.00 C ATOM 412 CG ARG A 28 15.073 -7.880 3.665 1.00 0.00 C ATOM 413 CD ARG A 28 15.453 -7.679 5.126 1.00 0.00 C ATOM 414 NE ARG A 28 16.624 -8.471 5.502 1.00 0.00 N ATOM 415 CZ ARG A 28 17.585 -8.045 6.324 1.00 0.00 C ATOM 416 NH1 ARG A 28 17.543 -6.816 6.830 1.00 0.00 N ATOM 417 NH2 ARG A 28 18.600 -8.845 6.625 1.00 0.00 N ATOM 0 H ARG A 28 14.817 -5.726 1.601 1.00 0.00 H new ATOM 0 HA ARG A 28 16.551 -5.650 3.840 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.935 -7.719 1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 28 17.098 -8.019 2.990 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.175 -7.305 3.438 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.832 -8.929 3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.657 -6.623 5.306 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.611 -7.954 5.761 1.00 0.00 H new ATOM 0 HE ARG A 28 16.712 -9.409 5.111 1.00 0.00 H new ATOM 0 HH11 ARG A 28 16.773 -6.192 6.590 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.281 -6.497 7.458 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.645 -9.784 6.228 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.336 -8.521 7.253 1.00 0.00 H new ATOM 431 N ILE A 29 17.943 -5.804 0.847 1.00 0.00 N ATOM 432 CA ILE A 29 19.169 -5.537 0.117 1.00 0.00 C ATOM 433 C ILE A 29 18.944 -4.407 -0.877 1.00 0.00 C ATOM 434 O ILE A 29 18.333 -4.602 -1.927 1.00 0.00 O ATOM 435 CB ILE A 29 19.684 -6.791 -0.629 1.00 0.00 C ATOM 436 CG1 ILE A 29 19.935 -7.933 0.362 1.00 0.00 C ATOM 437 CG2 ILE A 29 20.957 -6.466 -1.408 1.00 0.00 C ATOM 438 CD1 ILE A 29 20.444 -9.205 -0.288 1.00 0.00 C ATOM 0 H ILE A 29 17.154 -6.076 0.261 1.00 0.00 H new ATOM 0 HA ILE A 29 19.928 -5.247 0.844 1.00 0.00 H new ATOM 0 HB ILE A 29 18.921 -7.110 -1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 29 20.658 -7.602 1.108 1.00 0.00 H new ATOM 0 HG13 ILE A 29 19.008 -8.152 0.892 1.00 0.00 H new ATOM 0 HG21 ILE A 29 21.305 -7.360 -1.926 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.748 -5.682 -2.136 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.728 -6.124 -0.718 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.598 -9.967 0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.712 -9.561 -1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 29 21.388 -9.002 -0.794 1.00 0.00 H new ATOM 450 N ARG A 30 19.418 -3.221 -0.527 1.00 0.00 N ATOM 451 CA ARG A 30 19.263 -2.061 -1.392 1.00 0.00 C ATOM 452 C ARG A 30 20.539 -1.837 -2.191 1.00 0.00 C ATOM 453 O ARG A 30 21.452 -1.154 -1.679 1.00 0.00 O ATOM 454 CB ARG A 30 18.926 -0.809 -0.577 1.00 0.00 C ATOM 455 CG ARG A 30 17.759 -0.994 0.375 1.00 0.00 C ATOM 456 CD ARG A 30 17.323 0.327 0.988 1.00 0.00 C ATOM 457 NE ARG A 30 16.814 1.256 -0.022 1.00 0.00 N ATOM 458 CZ ARG A 30 16.234 2.422 0.260 1.00 0.00 C ATOM 459 NH1 ARG A 30 16.101 2.813 1.521 1.00 0.00 N ATOM 460 NH2 ARG A 30 15.786 3.191 -0.721 1.00 0.00 N ATOM 461 OXT ARG A 30 20.632 -2.359 -3.320 1.00 0.00 O ATOM 0 H ARG A 30 19.911 -3.036 0.346 1.00 0.00 H new ATOM 0 HA ARG A 30 18.437 -2.252 -2.077 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.805 -0.511 -0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 30 18.699 0.008 -1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 30 16.921 -1.443 -0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 30 18.041 -1.688 1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 30 16.550 0.143 1.734 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.166 0.782 1.508 1.00 0.00 H new ATOM 0 HE ARG A 30 16.909 0.994 -1.003 1.00 0.00 H new ATOM 0 HH11 ARG A 30 16.443 2.220 2.277 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.657 3.706 1.734 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.885 2.890 -1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.342 4.084 -0.507 1.00 0.00 H new TER 475 ARG A 30