USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 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 Single : A 1 ASP N :NH3+ -176:sc= -0.198 (180deg=-0.253) USER MOD Single : A 3 ASN : amide:sc= -2.82! C(o=-2.8!,f=-1.4!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.27 X(o=-0.27,f=-0.0033) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 12 ASN : amide:sc= -0.0426 X(o=-0.043,f=-0.25) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0144 X(o=-0.014,f=-0.089) USER MOD Single : A 28 MET CE :methyl -154:sc= -2.61! (180deg=-5.34!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -46:sc= 0.0653 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.026 10.398 -11.950 1.00 0.00 N ATOM 2 CA ASP A 1 -8.263 11.809 -11.669 1.00 0.00 C ATOM 3 C ASP A 1 -9.328 11.977 -10.590 1.00 0.00 C ATOM 4 O ASP A 1 -9.293 12.931 -9.813 1.00 0.00 O ATOM 5 CB ASP A 1 -8.690 12.540 -12.943 1.00 0.00 C ATOM 6 CG ASP A 1 -9.980 11.991 -13.520 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.055 12.281 -12.953 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.916 11.270 -14.538 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.251 10.306 -12.637 1.00 0.00 H new ATOM 0 H2 ASP A 1 -7.768 9.907 -11.070 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.890 9.973 -12.344 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.332 12.243 -11.305 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.815 13.601 -12.725 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.898 12.459 -13.688 1.00 0.00 H new ATOM 13 N VAL A 2 -10.274 11.044 -10.549 1.00 0.00 N ATOM 14 CA VAL A 2 -11.349 11.090 -9.568 1.00 0.00 C ATOM 15 C VAL A 2 -10.829 10.773 -8.169 1.00 0.00 C ATOM 16 O VAL A 2 -10.852 9.622 -7.733 1.00 0.00 O ATOM 17 CB VAL A 2 -12.474 10.100 -9.922 1.00 0.00 C ATOM 18 CG1 VAL A 2 -13.659 10.275 -8.986 1.00 0.00 C ATOM 19 CG2 VAL A 2 -12.901 10.275 -11.372 1.00 0.00 C ATOM 0 H VAL A 2 -10.317 10.247 -11.185 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.749 12.104 -9.583 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.092 9.087 -9.797 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.442 9.566 -9.254 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.341 10.094 -7.959 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.044 11.291 -9.073 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.697 9.567 -11.605 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.263 11.292 -11.524 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.049 10.091 -12.027 1.00 0.00 H new ATOM 29 N ASN A 3 -10.363 11.802 -7.469 1.00 0.00 N ATOM 30 CA ASN A 3 -9.838 11.634 -6.120 1.00 0.00 C ATOM 31 C ASN A 3 -8.641 10.687 -6.116 1.00 0.00 C ATOM 32 O ASN A 3 -8.172 10.257 -7.170 1.00 0.00 O ATOM 33 CB ASN A 3 -10.931 11.103 -5.188 1.00 0.00 C ATOM 34 CG ASN A 3 -11.224 12.049 -4.042 1.00 0.00 C ATOM 35 OD1 ASN A 3 -10.367 12.832 -3.632 1.00 0.00 O ATOM 36 ND2 ASN A 3 -12.440 11.980 -3.514 1.00 0.00 N ATOM 0 H ASN A 3 -10.338 12.761 -7.814 1.00 0.00 H new ATOM 0 HA ASN A 3 -9.507 12.608 -5.760 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -11.844 10.937 -5.761 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -10.625 10.136 -4.788 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -12.694 12.591 -2.738 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.120 11.316 -3.885 1.00 0.00 H new ATOM 43 N GLU A 4 -8.150 10.366 -4.922 1.00 0.00 N ATOM 44 CA GLU A 4 -7.006 9.471 -4.781 1.00 0.00 C ATOM 45 C GLU A 4 -7.350 8.285 -3.886 1.00 0.00 C ATOM 46 O GLU A 4 -7.310 7.134 -4.321 1.00 0.00 O ATOM 47 CB GLU A 4 -5.807 10.228 -4.207 1.00 0.00 C ATOM 48 CG GLU A 4 -4.498 9.461 -4.310 1.00 0.00 C ATOM 49 CD GLU A 4 -3.692 9.848 -5.534 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.040 9.393 -6.644 1.00 0.00 O ATOM 51 OE2 GLU A 4 -2.710 10.606 -5.383 1.00 0.00 O ATOM 0 H GLU A 4 -8.526 10.712 -4.039 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.748 9.093 -5.770 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.704 11.179 -4.730 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.001 10.460 -3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.903 9.643 -3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.709 8.392 -4.341 1.00 0.00 H new ATOM 58 N CYS A 5 -7.688 8.574 -2.633 1.00 0.00 N ATOM 59 CA CYS A 5 -8.039 7.530 -1.676 1.00 0.00 C ATOM 60 C CYS A 5 -9.552 7.352 -1.595 1.00 0.00 C ATOM 61 O CYS A 5 -10.110 7.175 -0.511 1.00 0.00 O ATOM 62 CB CYS A 5 -7.479 7.869 -0.293 1.00 0.00 C ATOM 63 SG CYS A 5 -5.659 7.872 -0.208 1.00 0.00 S ATOM 0 H CYS A 5 -7.726 9.521 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.599 6.594 -2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.848 8.850 0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -7.865 7.150 0.430 1.00 0.00 H new ATOM 68 N ILE A 6 -10.210 7.401 -2.747 1.00 0.00 N ATOM 69 CA ILE A 6 -11.659 7.245 -2.807 1.00 0.00 C ATOM 70 C ILE A 6 -12.046 5.796 -3.085 1.00 0.00 C ATOM 71 O ILE A 6 -13.081 5.320 -2.618 1.00 0.00 O ATOM 72 CB ILE A 6 -12.277 8.154 -3.889 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.805 8.088 -3.833 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.775 7.759 -5.271 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.432 9.242 -3.081 1.00 0.00 C ATOM 0 H ILE A 6 -9.764 7.547 -3.652 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.051 7.538 -1.833 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.968 9.181 -3.694 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.198 8.071 -4.850 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.103 7.152 -3.361 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.222 8.412 -6.021 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.690 7.857 -5.306 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.053 6.725 -5.477 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.516 9.130 -3.081 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.068 9.247 -2.054 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.164 10.181 -3.566 1.00 0.00 H new ATOM 87 N SER A 7 -11.210 5.100 -3.849 1.00 0.00 N ATOM 88 CA SER A 7 -11.468 3.705 -4.189 1.00 0.00 C ATOM 89 C SER A 7 -10.315 2.803 -3.750 1.00 0.00 C ATOM 90 O SER A 7 -10.240 1.643 -4.155 1.00 0.00 O ATOM 91 CB SER A 7 -11.696 3.561 -5.694 1.00 0.00 C ATOM 92 OG SER A 7 -13.073 3.666 -6.014 1.00 0.00 O ATOM 0 H SER A 7 -10.349 5.479 -4.244 1.00 0.00 H new ATOM 0 HA SER A 7 -12.366 3.393 -3.656 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.136 4.331 -6.225 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.313 2.598 -6.032 1.00 0.00 H new ATOM 0 HG SER A 7 -13.192 3.572 -6.982 1.00 0.00 H new ATOM 98 N ASN A 8 -9.420 3.337 -2.922 1.00 0.00 N ATOM 99 CA ASN A 8 -8.279 2.571 -2.434 1.00 0.00 C ATOM 100 C ASN A 8 -7.415 2.077 -3.595 1.00 0.00 C ATOM 101 O ASN A 8 -7.821 1.189 -4.345 1.00 0.00 O ATOM 102 CB ASN A 8 -8.758 1.380 -1.602 1.00 0.00 C ATOM 103 CG ASN A 8 -9.171 1.784 -0.200 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.360 1.888 0.105 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.188 2.013 0.663 1.00 0.00 N ATOM 0 H ASN A 8 -9.464 4.296 -2.576 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.675 3.227 -1.808 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.601 0.905 -2.104 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.962 0.637 -1.544 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.404 2.287 1.621 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.217 1.915 0.367 1.00 0.00 H new ATOM 112 N PRO A 9 -6.204 2.643 -3.760 1.00 0.00 N ATOM 113 CA PRO A 9 -5.291 2.245 -4.838 1.00 0.00 C ATOM 114 C PRO A 9 -4.716 0.845 -4.631 1.00 0.00 C ATOM 115 O PRO A 9 -4.075 0.291 -5.523 1.00 0.00 O ATOM 116 CB PRO A 9 -4.177 3.291 -4.764 1.00 0.00 C ATOM 117 CG PRO A 9 -4.189 3.751 -3.348 1.00 0.00 C ATOM 118 CD PRO A 9 -5.628 3.706 -2.915 1.00 0.00 C ATOM 0 HA PRO A 9 -5.798 2.205 -5.802 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.212 2.862 -5.034 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.362 4.117 -5.451 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.572 3.106 -2.722 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.786 4.760 -3.261 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.722 3.472 -1.855 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.126 4.662 -3.076 1.00 0.00 H new ATOM 126 N CYS A 10 -4.949 0.278 -3.449 1.00 0.00 N ATOM 127 CA CYS A 10 -4.453 -1.056 -3.132 1.00 0.00 C ATOM 128 C CYS A 10 -4.973 -2.083 -4.134 1.00 0.00 C ATOM 129 O CYS A 10 -5.497 -1.722 -5.189 1.00 0.00 O ATOM 130 CB CYS A 10 -4.860 -1.450 -1.710 1.00 0.00 C ATOM 131 SG CYS A 10 -4.565 -0.152 -0.463 1.00 0.00 S ATOM 0 H CYS A 10 -5.477 0.722 -2.698 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.365 -1.038 -3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.919 -1.709 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.311 -2.347 -1.422 1.00 0.00 H new ATOM 136 N GLN A 11 -4.822 -3.363 -3.806 1.00 0.00 N ATOM 137 CA GLN A 11 -5.275 -4.432 -4.691 1.00 0.00 C ATOM 138 C GLN A 11 -6.129 -5.452 -3.944 1.00 0.00 C ATOM 139 O GLN A 11 -7.143 -5.922 -4.459 1.00 0.00 O ATOM 140 CB GLN A 11 -4.074 -5.127 -5.337 1.00 0.00 C ATOM 141 CG GLN A 11 -3.994 -4.928 -6.841 1.00 0.00 C ATOM 142 CD GLN A 11 -4.807 -5.952 -7.608 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.752 -6.535 -7.078 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.441 -6.178 -8.865 1.00 0.00 N ATOM 0 H GLN A 11 -4.392 -3.684 -2.939 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.892 -3.982 -5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.158 -4.752 -4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.123 -6.194 -5.122 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.348 -3.928 -7.091 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.952 -4.986 -7.157 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.651 -5.672 -9.265 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.950 -6.858 -9.430 1.00 0.00 H new ATOM 153 N ASN A 12 -5.711 -5.798 -2.731 1.00 0.00 N ATOM 154 CA ASN A 12 -6.441 -6.770 -1.923 1.00 0.00 C ATOM 155 C ASN A 12 -7.494 -6.082 -1.055 1.00 0.00 C ATOM 156 O ASN A 12 -8.644 -5.931 -1.468 1.00 0.00 O ATOM 157 CB ASN A 12 -5.469 -7.572 -1.052 1.00 0.00 C ATOM 158 CG ASN A 12 -5.104 -8.907 -1.671 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.974 -9.659 -2.111 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.811 -9.209 -1.708 1.00 0.00 N ATOM 0 H ASN A 12 -4.874 -5.422 -2.286 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.956 -7.455 -2.597 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.562 -6.989 -0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -5.917 -7.739 -0.072 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.505 -10.094 -2.113 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.124 -8.556 -1.332 1.00 0.00 H new ATOM 167 N ASP A 13 -7.101 -5.664 0.146 1.00 0.00 N ATOM 168 CA ASP A 13 -8.021 -4.995 1.058 1.00 0.00 C ATOM 169 C ASP A 13 -7.278 -4.011 1.956 1.00 0.00 C ATOM 170 O ASP A 13 -7.686 -3.760 3.089 1.00 0.00 O ATOM 171 CB ASP A 13 -8.766 -6.023 1.912 1.00 0.00 C ATOM 172 CG ASP A 13 -10.257 -5.756 1.967 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.643 -4.578 2.117 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.038 -6.725 1.860 1.00 0.00 O ATOM 0 H ASP A 13 -6.154 -5.777 0.508 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.744 -4.439 0.461 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.593 -7.021 1.508 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.360 -6.014 2.924 1.00 0.00 H new ATOM 179 N ALA A 14 -6.185 -3.457 1.441 1.00 0.00 N ATOM 180 CA ALA A 14 -5.387 -2.501 2.196 1.00 0.00 C ATOM 181 C ALA A 14 -6.033 -1.120 2.188 1.00 0.00 C ATOM 182 O ALA A 14 -6.815 -0.795 1.294 1.00 0.00 O ATOM 183 CB ALA A 14 -3.976 -2.433 1.633 1.00 0.00 C ATOM 0 H ALA A 14 -5.833 -3.654 0.504 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.336 -2.841 3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.390 -1.715 2.206 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.510 -3.416 1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.015 -2.119 0.590 1.00 0.00 H new ATOM 189 N THR A 15 -5.703 -0.310 3.189 1.00 0.00 N ATOM 190 CA THR A 15 -6.253 1.036 3.296 1.00 0.00 C ATOM 191 C THR A 15 -5.373 2.045 2.568 1.00 0.00 C ATOM 192 O THR A 15 -4.241 1.740 2.196 1.00 0.00 O ATOM 193 CB THR A 15 -6.399 1.435 4.766 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.868 0.343 5.537 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.350 2.592 4.981 1.00 0.00 C ATOM 0 H THR A 15 -5.058 -0.563 3.937 1.00 0.00 H new ATOM 0 HA THR A 15 -7.237 1.036 2.827 1.00 0.00 H new ATOM 0 HB THR A 15 -5.402 1.743 5.082 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.953 0.617 6.474 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.407 2.823 6.045 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.989 3.466 4.439 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.340 2.322 4.615 1.00 0.00 H new ATOM 203 N CYS A 16 -5.901 3.247 2.368 1.00 0.00 N ATOM 204 CA CYS A 16 -5.163 4.303 1.684 1.00 0.00 C ATOM 205 C CYS A 16 -4.636 5.332 2.679 1.00 0.00 C ATOM 206 O CYS A 16 -5.346 5.741 3.597 1.00 0.00 O ATOM 207 CB CYS A 16 -6.058 4.988 0.649 1.00 0.00 C ATOM 208 SG CYS A 16 -5.148 5.947 -0.605 1.00 0.00 S ATOM 0 H CYS A 16 -6.838 3.515 2.670 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.312 3.848 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.659 4.230 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.751 5.652 1.166 1.00 0.00 H new ATOM 213 N LEU A 17 -3.387 5.746 2.490 1.00 0.00 N ATOM 214 CA LEU A 17 -2.767 6.730 3.372 1.00 0.00 C ATOM 215 C LEU A 17 -2.064 7.820 2.569 1.00 0.00 C ATOM 216 O LEU A 17 -0.846 7.790 2.398 1.00 0.00 O ATOM 217 CB LEU A 17 -1.770 6.048 4.310 1.00 0.00 C ATOM 218 CG LEU A 17 -1.290 6.908 5.480 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.128 6.065 6.736 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.019 7.600 5.129 1.00 0.00 C ATOM 0 H LEU A 17 -2.785 5.416 1.736 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.555 7.195 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.229 5.143 4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.903 5.736 3.729 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.043 7.671 5.676 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.786 6.696 7.556 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.086 5.616 6.999 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.396 5.278 6.554 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.347 8.208 5.972 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.778 6.851 4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.129 8.238 4.258 1.00 0.00 H new ATOM 232 N ASP A 18 -2.842 8.782 2.080 1.00 0.00 N ATOM 233 CA ASP A 18 -2.296 9.882 1.295 1.00 0.00 C ATOM 234 C ASP A 18 -1.976 11.081 2.184 1.00 0.00 C ATOM 235 O ASP A 18 -2.742 11.419 3.085 1.00 0.00 O ATOM 236 CB ASP A 18 -3.282 10.294 0.200 1.00 0.00 C ATOM 237 CG ASP A 18 -2.730 11.382 -0.699 1.00 0.00 C ATOM 238 OD1 ASP A 18 -2.359 12.454 -0.176 1.00 0.00 O ATOM 239 OD2 ASP A 18 -2.668 11.163 -1.927 1.00 0.00 O ATOM 0 H ASP A 18 -3.852 8.821 2.214 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.371 9.539 0.832 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.535 9.422 -0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.207 10.642 0.660 1.00 0.00 H new ATOM 244 N GLN A 19 -0.841 11.718 1.919 1.00 0.00 N ATOM 245 CA GLN A 19 -0.417 12.881 2.693 1.00 0.00 C ATOM 246 C GLN A 19 -0.172 14.078 1.781 1.00 0.00 C ATOM 247 O GLN A 19 -0.969 15.016 1.743 1.00 0.00 O ATOM 248 CB GLN A 19 0.852 12.556 3.485 1.00 0.00 C ATOM 249 CG GLN A 19 0.617 12.411 4.979 1.00 0.00 C ATOM 250 CD GLN A 19 1.789 11.769 5.693 1.00 0.00 C ATOM 251 OE1 GLN A 19 1.629 10.783 6.412 1.00 0.00 O ATOM 252 NE2 GLN A 19 2.979 12.327 5.498 1.00 0.00 N ATOM 0 H GLN A 19 -0.197 11.450 1.175 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.215 13.136 3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.282 11.631 3.102 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.587 13.343 3.316 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.428 13.394 5.410 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.278 11.812 5.146 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.066 13.144 4.894 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.805 11.938 5.953 1.00 0.00 H new ATOM 261 N ILE A 20 0.935 14.038 1.046 1.00 0.00 N ATOM 262 CA ILE A 20 1.285 15.120 0.134 1.00 0.00 C ATOM 263 C ILE A 20 1.690 14.573 -1.233 1.00 0.00 C ATOM 264 O ILE A 20 2.857 14.632 -1.619 1.00 0.00 O ATOM 265 CB ILE A 20 2.436 15.978 0.694 1.00 0.00 C ATOM 266 CG1 ILE A 20 2.159 16.357 2.151 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.632 17.224 -0.158 1.00 0.00 C ATOM 268 CD1 ILE A 20 2.984 15.572 3.147 1.00 0.00 C ATOM 0 H ILE A 20 1.604 13.268 1.064 1.00 0.00 H new ATOM 0 HA ILE A 20 0.398 15.744 0.026 1.00 0.00 H new ATOM 0 HB ILE A 20 3.355 15.392 0.661 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.357 17.420 2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.102 16.200 2.364 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.448 17.819 0.251 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.872 16.932 -1.180 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.716 17.814 -0.155 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.735 15.893 4.159 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.768 14.509 3.040 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.043 15.748 2.961 1.00 0.00 H new ATOM 280 N GLY A 21 0.714 14.037 -1.961 1.00 0.00 N ATOM 281 CA GLY A 21 0.988 13.486 -3.275 1.00 0.00 C ATOM 282 C GLY A 21 1.287 12.000 -3.230 1.00 0.00 C ATOM 283 O GLY A 21 0.783 11.234 -4.051 1.00 0.00 O ATOM 0 H GLY A 21 -0.260 13.975 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.131 13.661 -3.925 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.835 14.011 -3.716 1.00 0.00 H new ATOM 287 N GLU A 22 2.109 11.593 -2.268 1.00 0.00 N ATOM 288 CA GLU A 22 2.475 10.190 -2.118 1.00 0.00 C ATOM 289 C GLU A 22 1.674 9.535 -0.996 1.00 0.00 C ATOM 290 O GLU A 22 1.166 10.216 -0.105 1.00 0.00 O ATOM 291 CB GLU A 22 3.974 10.061 -1.835 1.00 0.00 C ATOM 292 CG GLU A 22 4.428 8.632 -1.587 1.00 0.00 C ATOM 293 CD GLU A 22 5.911 8.440 -1.835 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.672 9.418 -1.672 1.00 0.00 O ATOM 295 OE2 GLU A 22 6.312 7.312 -2.191 1.00 0.00 O ATOM 0 H GLU A 22 2.534 12.215 -1.581 1.00 0.00 H new ATOM 0 HA GLU A 22 2.243 9.677 -3.051 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.530 10.468 -2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.224 10.668 -0.965 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.196 8.354 -0.559 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.865 7.959 -2.233 1.00 0.00 H new ATOM 302 N PHE A 23 1.567 8.211 -1.045 1.00 0.00 N ATOM 303 CA PHE A 23 0.830 7.467 -0.033 1.00 0.00 C ATOM 304 C PHE A 23 1.328 6.029 0.061 1.00 0.00 C ATOM 305 O PHE A 23 2.244 5.630 -0.658 1.00 0.00 O ATOM 306 CB PHE A 23 -0.666 7.478 -0.350 1.00 0.00 C ATOM 307 CG PHE A 23 -1.001 6.904 -1.692 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.023 5.535 -1.892 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.299 7.739 -2.756 1.00 0.00 C ATOM 310 CE1 PHE A 23 -1.336 5.007 -3.128 1.00 0.00 C ATOM 311 CE2 PHE A 23 -1.612 7.219 -3.995 1.00 0.00 C ATOM 312 CZ PHE A 23 -1.631 5.851 -4.183 1.00 0.00 C ATOM 0 H PHE A 23 1.982 7.632 -1.775 1.00 0.00 H new ATOM 0 HA PHE A 23 0.996 7.953 0.928 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.195 6.915 0.419 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.031 8.504 -0.302 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.793 4.872 -1.071 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.286 8.810 -2.614 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.351 3.937 -3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.842 7.881 -4.817 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.876 5.441 -5.152 1.00 0.00 H new ATOM 322 N GLN A 24 0.714 5.255 0.950 1.00 0.00 N ATOM 323 CA GLN A 24 1.092 3.861 1.138 1.00 0.00 C ATOM 324 C GLN A 24 -0.117 3.020 1.537 1.00 0.00 C ATOM 325 O GLN A 24 -0.977 3.470 2.296 1.00 0.00 O ATOM 326 CB GLN A 24 2.187 3.746 2.202 1.00 0.00 C ATOM 327 CG GLN A 24 3.491 3.172 1.671 1.00 0.00 C ATOM 328 CD GLN A 24 3.365 1.717 1.266 1.00 0.00 C ATOM 329 OE1 GLN A 24 2.868 0.889 2.030 1.00 0.00 O ATOM 330 NE2 GLN A 24 3.814 1.396 0.057 1.00 0.00 N ATOM 0 H GLN A 24 -0.047 5.570 1.551 1.00 0.00 H new ATOM 0 HA GLN A 24 1.477 3.482 0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.379 4.733 2.623 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.827 3.117 3.016 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.818 3.757 0.812 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.263 3.267 2.434 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.219 2.114 -0.544 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.754 0.432 -0.270 1.00 0.00 H new ATOM 339 N CYS A 25 -0.177 1.798 1.018 1.00 0.00 N ATOM 340 CA CYS A 25 -1.281 0.893 1.318 1.00 0.00 C ATOM 341 C CYS A 25 -0.959 0.023 2.529 1.00 0.00 C ATOM 342 O CYS A 25 0.065 -0.659 2.561 1.00 0.00 O ATOM 343 CB CYS A 25 -1.586 0.004 0.108 1.00 0.00 C ATOM 344 SG CYS A 25 -2.815 0.701 -1.042 1.00 0.00 S ATOM 0 H CYS A 25 0.526 1.412 0.388 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.158 1.498 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.660 -0.180 -0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.944 -0.962 0.463 1.00 0.00 H new ATOM 349 N ILE A 26 -1.844 0.046 3.522 1.00 0.00 N ATOM 350 CA ILE A 26 -1.655 -0.749 4.729 1.00 0.00 C ATOM 351 C ILE A 26 -2.287 -2.126 4.570 1.00 0.00 C ATOM 352 O ILE A 26 -3.481 -2.242 4.294 1.00 0.00 O ATOM 353 CB ILE A 26 -2.259 -0.055 5.964 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.790 1.398 6.039 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.880 -0.808 7.230 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.285 1.546 6.086 1.00 0.00 C ATOM 0 H ILE A 26 -2.697 0.606 3.514 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.581 -0.855 4.879 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.345 -0.060 5.873 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.173 1.940 5.175 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.221 1.865 6.925 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.314 -0.306 8.095 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.260 -1.828 7.174 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.795 -0.830 7.329 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.025 2.603 6.138 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.104 1.033 6.965 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.152 1.109 5.188 1.00 0.00 H new ATOM 368 N CYS A 27 -1.478 -3.166 4.732 1.00 0.00 N ATOM 369 CA CYS A 27 -1.958 -4.535 4.588 1.00 0.00 C ATOM 370 C CYS A 27 -1.670 -5.361 5.842 1.00 0.00 C ATOM 371 O CYS A 27 -1.370 -4.811 6.902 1.00 0.00 O ATOM 372 CB CYS A 27 -1.312 -5.182 3.359 1.00 0.00 C ATOM 373 SG CYS A 27 0.473 -4.847 3.189 1.00 0.00 S ATOM 0 H CYS A 27 -0.488 -3.088 4.963 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.039 -4.508 4.454 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.465 -6.260 3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.824 -4.827 2.464 1.00 0.00 H new ATOM 378 N MET A 28 -1.773 -6.681 5.713 1.00 0.00 N ATOM 379 CA MET A 28 -1.536 -7.583 6.833 1.00 0.00 C ATOM 380 C MET A 28 -0.064 -7.988 6.909 1.00 0.00 C ATOM 381 O MET A 28 0.555 -8.295 5.890 1.00 0.00 O ATOM 382 CB MET A 28 -2.411 -8.833 6.684 1.00 0.00 C ATOM 383 CG MET A 28 -2.236 -9.842 7.808 1.00 0.00 C ATOM 384 SD MET A 28 -1.680 -11.457 7.228 1.00 0.00 S ATOM 385 CE MET A 28 -0.365 -11.790 8.397 1.00 0.00 C ATOM 0 H MET A 28 -2.020 -7.149 4.841 1.00 0.00 H new ATOM 0 HA MET A 28 -1.795 -7.062 7.755 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.457 -8.530 6.640 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.179 -9.316 5.735 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.516 -9.454 8.528 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.183 -9.958 8.335 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.361 -12.466 7.945 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.128 -10.856 8.666 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.782 -12.251 9.292 1.00 0.00 H new ATOM 395 N PRO A 29 0.521 -8.000 8.126 1.00 0.00 N ATOM 396 CA PRO A 29 1.922 -8.373 8.337 1.00 0.00 C ATOM 397 C PRO A 29 2.337 -9.577 7.498 1.00 0.00 C ATOM 398 O PRO A 29 2.084 -10.723 7.866 1.00 0.00 O ATOM 399 CB PRO A 29 1.986 -8.713 9.838 1.00 0.00 C ATOM 400 CG PRO A 29 0.588 -8.566 10.356 1.00 0.00 C ATOM 401 CD PRO A 29 -0.121 -7.658 9.396 1.00 0.00 C ATOM 0 HA PRO A 29 2.602 -7.574 8.041 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.355 -9.727 9.993 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.668 -8.043 10.361 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.091 -9.534 10.415 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.588 -8.146 11.362 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.195 -7.845 9.374 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.014 -6.607 9.652 1.00 0.00 H new ATOM 409 N GLY A 30 2.970 -9.304 6.363 1.00 0.00 N ATOM 410 CA GLY A 30 3.407 -10.366 5.477 1.00 0.00 C ATOM 411 C GLY A 30 3.096 -10.065 4.023 1.00 0.00 C ATOM 412 O GLY A 30 3.617 -10.721 3.121 1.00 0.00 O ATOM 0 H GLY A 30 3.189 -8.362 6.040 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.480 -10.515 5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.922 -11.299 5.765 1.00 0.00 H new ATOM 416 N TYR A 31 2.245 -9.067 3.798 1.00 0.00 N ATOM 417 CA TYR A 31 1.865 -8.672 2.448 1.00 0.00 C ATOM 418 C TYR A 31 2.819 -7.609 1.912 1.00 0.00 C ATOM 419 O TYR A 31 2.769 -6.452 2.329 1.00 0.00 O ATOM 420 CB TYR A 31 0.431 -8.137 2.440 1.00 0.00 C ATOM 421 CG TYR A 31 -0.626 -9.216 2.504 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.746 -10.034 3.622 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.504 -9.417 1.448 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.712 -11.021 3.683 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.473 -10.401 1.501 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.572 -11.199 2.620 1.00 0.00 C ATOM 427 OH TYR A 31 -3.536 -12.181 2.676 1.00 0.00 O ATOM 0 H TYR A 31 1.806 -8.517 4.536 1.00 0.00 H new ATOM 0 HA TYR A 31 1.922 -9.549 1.803 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.300 -7.463 3.287 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.279 -7.546 1.537 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.074 -9.896 4.456 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.429 -8.793 0.569 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.793 -11.649 4.558 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.148 -10.544 0.670 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.059 -12.173 1.847 1.00 0.00 H new ATOM 437 N GLU A 32 3.688 -8.008 0.991 1.00 0.00 N ATOM 438 CA GLU A 32 4.657 -7.087 0.406 1.00 0.00 C ATOM 439 C GLU A 32 4.255 -6.695 -1.013 1.00 0.00 C ATOM 440 O GLU A 32 3.234 -7.147 -1.529 1.00 0.00 O ATOM 441 CB GLU A 32 6.052 -7.717 0.403 1.00 0.00 C ATOM 442 CG GLU A 32 7.035 -7.018 1.329 1.00 0.00 C ATOM 443 CD GLU A 32 8.325 -6.634 0.630 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.298 -5.693 -0.190 1.00 0.00 O ATOM 445 OE2 GLU A 32 9.362 -7.276 0.902 1.00 0.00 O ATOM 0 H GLU A 32 3.742 -8.962 0.633 1.00 0.00 H new ATOM 0 HA GLU A 32 4.675 -6.184 1.016 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.970 -8.764 0.696 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.447 -7.701 -0.613 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.568 -6.122 1.739 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.263 -7.672 2.171 1.00 0.00 H new ATOM 452 N GLY A 33 5.070 -5.850 -1.637 1.00 0.00 N ATOM 453 CA GLY A 33 4.789 -5.407 -2.991 1.00 0.00 C ATOM 454 C GLY A 33 4.753 -3.896 -3.108 1.00 0.00 C ATOM 455 O GLY A 33 5.277 -3.188 -2.248 1.00 0.00 O ATOM 0 H GLY A 33 5.921 -5.464 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.548 -5.803 -3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.832 -5.817 -3.313 1.00 0.00 H new ATOM 459 N VAL A 34 4.131 -3.400 -4.172 1.00 0.00 N ATOM 460 CA VAL A 34 4.027 -1.963 -4.396 1.00 0.00 C ATOM 461 C VAL A 34 2.765 -1.401 -3.752 1.00 0.00 C ATOM 462 O VAL A 34 2.744 -0.257 -3.298 1.00 0.00 O ATOM 463 CB VAL A 34 4.018 -1.626 -5.898 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.351 -1.988 -6.534 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.872 -2.340 -6.598 1.00 0.00 C ATOM 0 H VAL A 34 3.691 -3.972 -4.893 1.00 0.00 H new ATOM 0 HA VAL A 34 4.903 -1.506 -3.937 1.00 0.00 H new ATOM 0 HB VAL A 34 3.869 -0.552 -6.011 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.326 -1.743 -7.596 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.150 -1.426 -6.050 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.534 -3.056 -6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.881 -2.090 -7.659 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.987 -3.417 -6.478 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.925 -2.025 -6.159 1.00 0.00 H new ATOM 475 N TYR A 35 1.716 -2.216 -3.714 1.00 0.00 N ATOM 476 CA TYR A 35 0.447 -1.803 -3.124 1.00 0.00 C ATOM 477 C TYR A 35 -0.146 -2.925 -2.277 1.00 0.00 C ATOM 478 O TYR A 35 -1.365 -3.034 -2.140 1.00 0.00 O ATOM 479 CB TYR A 35 -0.541 -1.396 -4.218 1.00 0.00 C ATOM 480 CG TYR A 35 -0.294 -0.012 -4.775 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.026 1.061 -3.934 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.331 0.222 -6.145 1.00 0.00 C ATOM 483 CE1 TYR A 35 0.199 2.326 -4.440 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.104 1.484 -6.658 1.00 0.00 C ATOM 485 CZ TYR A 35 0.160 2.532 -5.803 1.00 0.00 C ATOM 486 OH TYR A 35 0.384 3.791 -6.311 1.00 0.00 O ATOM 0 H TYR A 35 1.719 -3.166 -4.085 1.00 0.00 H new ATOM 0 HA TYR A 35 0.635 -0.944 -2.480 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.488 -2.120 -5.031 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.553 -1.441 -3.816 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.007 0.903 -2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.541 -0.596 -6.819 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.404 3.149 -3.772 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.133 1.649 -7.725 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.129 4.448 -5.795 1.00 0.00 H new ATOM 496 N CYS A 36 0.723 -3.757 -1.711 1.00 0.00 N ATOM 497 CA CYS A 36 0.286 -4.870 -0.876 1.00 0.00 C ATOM 498 C CYS A 36 -0.597 -5.830 -1.666 1.00 0.00 C ATOM 499 O CYS A 36 -1.825 -5.756 -1.597 1.00 0.00 O ATOM 500 CB CYS A 36 -0.474 -4.355 0.346 1.00 0.00 C ATOM 501 SG CYS A 36 0.583 -3.576 1.609 1.00 0.00 S ATOM 0 H CYS A 36 1.735 -3.681 -1.816 1.00 0.00 H new ATOM 0 HA CYS A 36 1.174 -5.408 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.221 -3.632 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.013 -5.186 0.801 1.00 0.00 H new ATOM 506 N GLU A 37 0.031 -6.730 -2.412 1.00 0.00 N ATOM 507 CA GLU A 37 -0.703 -7.704 -3.213 1.00 0.00 C ATOM 508 C GLU A 37 0.241 -8.738 -3.819 1.00 0.00 C ATOM 509 O GLU A 37 0.005 -9.238 -4.919 1.00 0.00 O ATOM 510 CB GLU A 37 -1.482 -6.996 -4.323 1.00 0.00 C ATOM 511 CG GLU A 37 -0.675 -5.930 -5.049 1.00 0.00 C ATOM 512 CD GLU A 37 -0.445 -6.265 -6.511 1.00 0.00 C ATOM 513 OE1 GLU A 37 -1.321 -6.921 -7.114 1.00 0.00 O ATOM 514 OE2 GLU A 37 0.608 -5.870 -7.051 1.00 0.00 O ATOM 0 H GLU A 37 1.046 -6.807 -2.480 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.403 -8.221 -2.557 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.823 -7.737 -5.046 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.373 -6.536 -3.894 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.195 -4.975 -4.977 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.288 -5.808 -4.553 1.00 0.00 H new ATOM 521 N ILE A 38 1.309 -9.057 -3.093 1.00 0.00 N ATOM 522 CA ILE A 38 2.287 -10.033 -3.560 1.00 0.00 C ATOM 523 C ILE A 38 2.482 -11.139 -2.526 1.00 0.00 C ATOM 524 O ILE A 38 3.076 -10.919 -1.471 1.00 0.00 O ATOM 525 CB ILE A 38 3.648 -9.365 -3.868 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.527 -8.450 -5.089 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.727 -10.416 -4.103 1.00 0.00 C ATOM 528 CD1 ILE A 38 2.607 -7.270 -4.874 1.00 0.00 C ATOM 0 H ILE A 38 1.518 -8.654 -2.180 1.00 0.00 H new ATOM 0 HA ILE A 38 1.898 -10.467 -4.481 1.00 0.00 H new ATOM 0 HB ILE A 38 3.936 -8.765 -3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.518 -8.083 -5.357 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.164 -9.034 -5.935 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.675 -9.923 -4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.833 -11.034 -3.211 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.445 -11.044 -4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.571 -6.667 -5.781 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.605 -7.628 -4.636 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.980 -6.663 -4.049 1.00 0.00 H new TER 540 ILE A 38