USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 223 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0.029) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc=-0.00936 X(o=-0.0094,f=-0.0094) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 2 1.941 15.323 1.852 1.00 0.00 N ATOM 2 CA GLU A 2 1.986 14.001 1.227 1.00 0.00 C ATOM 3 C GLU A 2 3.198 13.212 1.712 1.00 0.00 C ATOM 4 O GLU A 2 4.243 13.793 2.020 1.00 0.00 O ATOM 5 CB GLU A 2 2.020 14.124 -0.304 1.00 0.00 C ATOM 6 CG GLU A 2 0.706 14.587 -0.927 1.00 0.00 C ATOM 7 CD GLU A 2 -0.323 13.474 -1.040 1.00 0.00 C ATOM 8 OE1 GLU A 2 -0.375 12.818 -2.101 1.00 0.00 O ATOM 9 OE2 GLU A 2 -1.074 13.259 -0.066 1.00 0.00 O ATOM 0 HA GLU A 2 1.082 13.465 1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.807 14.824 -0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.289 13.157 -0.728 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.292 15.398 -0.327 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.904 14.993 -1.919 1.00 0.00 H new ATOM 16 N GLY A 3 3.043 11.885 1.774 1.00 0.00 N ATOM 17 CA GLY A 3 4.120 11.014 2.221 1.00 0.00 C ATOM 18 C GLY A 3 3.911 10.517 3.638 1.00 0.00 C ATOM 19 O GLY A 3 4.756 10.740 4.509 1.00 0.00 O ATOM 0 H GLY A 3 2.183 11.398 1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.197 10.161 1.547 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.066 11.552 2.163 1.00 0.00 H new ATOM 23 N GLU A 4 2.774 9.841 3.862 1.00 0.00 N ATOM 24 CA GLU A 4 2.420 9.298 5.173 1.00 0.00 C ATOM 25 C GLU A 4 1.561 8.046 5.017 1.00 0.00 C ATOM 26 O GLU A 4 0.339 8.118 4.833 1.00 0.00 O ATOM 27 CB GLU A 4 1.700 10.347 6.035 1.00 0.00 C ATOM 28 CG GLU A 4 2.654 11.293 6.738 1.00 0.00 C ATOM 29 CD GLU A 4 1.937 12.389 7.499 1.00 0.00 C ATOM 30 OE1 GLU A 4 1.689 13.461 6.906 1.00 0.00 O ATOM 31 OE2 GLU A 4 1.623 12.179 8.690 1.00 0.00 O ATOM 0 H GLU A 4 2.079 9.658 3.138 1.00 0.00 H new ATOM 0 HA GLU A 4 3.343 9.025 5.685 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.023 10.924 5.405 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.087 9.839 6.779 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.278 10.726 7.428 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.320 11.743 6.002 1.00 0.00 H new ATOM 38 N CYS A 5 2.236 6.899 5.067 1.00 0.00 N ATOM 39 CA CYS A 5 1.588 5.588 4.940 1.00 0.00 C ATOM 40 C CYS A 5 1.067 5.089 6.282 1.00 0.00 C ATOM 41 O CYS A 5 1.580 5.468 7.339 1.00 0.00 O ATOM 42 CB CYS A 5 2.563 4.564 4.344 1.00 0.00 C ATOM 43 SG CYS A 5 4.213 4.528 5.127 1.00 0.00 S ATOM 0 H CYS A 5 3.246 6.849 5.196 1.00 0.00 H new ATOM 0 HA CYS A 5 0.737 5.706 4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.118 3.572 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.685 4.776 3.282 1.00 0.00 H new ATOM 48 N SER A 6 0.041 4.241 6.217 1.00 0.00 N ATOM 49 CA SER A 6 -0.566 3.665 7.408 1.00 0.00 C ATOM 50 C SER A 6 -0.628 2.139 7.293 1.00 0.00 C ATOM 51 O SER A 6 -0.597 1.623 6.170 1.00 0.00 O ATOM 52 CB SER A 6 -1.972 4.231 7.617 1.00 0.00 C ATOM 53 OG SER A 6 -1.937 5.636 7.791 1.00 0.00 O ATOM 0 H SER A 6 -0.387 3.938 5.342 1.00 0.00 H new ATOM 0 HA SER A 6 0.050 3.927 8.268 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.598 3.983 6.760 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.429 3.765 8.490 1.00 0.00 H new ATOM 0 HG SER A 6 -2.848 5.972 7.921 1.00 0.00 H new ATOM 59 N PRO A 7 -0.706 1.369 8.436 1.00 0.00 N ATOM 60 CA PRO A 7 -0.798 -0.105 8.377 1.00 0.00 C ATOM 61 C PRO A 7 -2.000 -0.531 7.541 1.00 0.00 C ATOM 62 O PRO A 7 -3.152 -0.495 7.994 1.00 0.00 O ATOM 63 CB PRO A 7 -0.956 -0.533 9.836 1.00 0.00 C ATOM 64 CG PRO A 7 -0.422 0.605 10.636 1.00 0.00 C ATOM 65 CD PRO A 7 -0.709 1.850 9.840 1.00 0.00 C ATOM 0 HA PRO A 7 0.072 -0.565 7.909 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.001 -0.729 10.078 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.404 -1.451 10.039 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.899 0.650 11.615 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.648 0.491 10.808 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.669 2.289 10.112 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.049 2.616 10.004 1.00 0.00 H new ATOM 73 N LEU A 8 -1.705 -0.915 6.293 1.00 0.00 N ATOM 74 CA LEU A 8 -2.718 -1.289 5.293 1.00 0.00 C ATOM 75 C LEU A 8 -3.662 -0.108 5.052 1.00 0.00 C ATOM 76 O LEU A 8 -4.679 0.054 5.740 1.00 0.00 O ATOM 77 CB LEU A 8 -3.487 -2.561 5.695 1.00 0.00 C ATOM 78 CG LEU A 8 -3.374 -3.721 4.704 1.00 0.00 C ATOM 79 CD1 LEU A 8 -1.982 -4.347 4.745 1.00 0.00 C ATOM 80 CD2 LEU A 8 -4.443 -4.756 4.993 1.00 0.00 C ATOM 0 H LEU A 8 -0.749 -0.976 5.944 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.208 -1.527 4.359 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.124 -2.896 6.667 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.540 -2.308 5.818 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.528 -3.332 3.698 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.931 -5.169 4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.237 -3.595 4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.783 -4.725 5.748 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.355 -5.578 4.283 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.316 -5.137 6.006 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.428 -4.298 4.898 1.00 0.00 H new ATOM 92 N GLY A 9 -3.288 0.722 4.078 1.00 0.00 N ATOM 93 CA GLY A 9 -4.063 1.917 3.770 1.00 0.00 C ATOM 94 C GLY A 9 -3.585 2.668 2.537 1.00 0.00 C ATOM 95 O GLY A 9 -4.249 2.614 1.499 1.00 0.00 O ATOM 0 H GLY A 9 -2.461 0.588 3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.106 1.634 3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.029 2.589 4.627 1.00 0.00 H new ATOM 99 N GLU A 10 -2.434 3.380 2.643 1.00 0.00 N ATOM 100 CA GLU A 10 -1.897 4.170 1.508 1.00 0.00 C ATOM 101 C GLU A 10 -1.703 3.335 0.218 1.00 0.00 C ATOM 102 O GLU A 10 -1.352 2.155 0.306 1.00 0.00 O ATOM 103 CB GLU A 10 -0.560 4.807 1.887 1.00 0.00 C ATOM 104 CG GLU A 10 -0.571 6.332 1.863 1.00 0.00 C ATOM 105 CD GLU A 10 0.765 6.919 1.449 1.00 0.00 C ATOM 106 OE1 GLU A 10 1.713 6.874 2.259 1.00 0.00 O ATOM 107 OE2 GLU A 10 0.862 7.427 0.312 1.00 0.00 O ATOM 0 H GLU A 10 -1.868 3.423 3.490 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.643 4.936 1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.279 4.471 2.885 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.209 4.449 1.202 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.343 6.675 1.175 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.837 6.705 2.852 1.00 0.00 H new ATOM 114 N PRO A 11 -1.932 3.934 -1.003 1.00 0.00 N ATOM 115 CA PRO A 11 -1.763 3.224 -2.290 1.00 0.00 C ATOM 116 C PRO A 11 -0.296 3.121 -2.714 1.00 0.00 C ATOM 117 O PRO A 11 0.507 4.002 -2.400 1.00 0.00 O ATOM 118 CB PRO A 11 -2.541 4.089 -3.302 1.00 0.00 C ATOM 119 CG PRO A 11 -3.179 5.186 -2.512 1.00 0.00 C ATOM 120 CD PRO A 11 -2.384 5.322 -1.247 1.00 0.00 C ATOM 0 HA PRO A 11 -2.121 2.197 -2.223 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.873 4.495 -4.062 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.293 3.497 -3.823 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.176 6.120 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.220 4.950 -2.292 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.545 6.007 -1.367 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.991 5.702 -0.425 1.00 0.00 H new ATOM 128 N CYS A 12 0.030 2.051 -3.449 1.00 0.00 N ATOM 129 CA CYS A 12 1.401 1.802 -3.915 1.00 0.00 C ATOM 130 C CYS A 12 1.674 2.418 -5.300 1.00 0.00 C ATOM 131 O CYS A 12 2.675 2.085 -5.949 1.00 0.00 O ATOM 132 CB CYS A 12 1.665 0.292 -3.934 1.00 0.00 C ATOM 133 SG CYS A 12 1.214 -0.555 -2.384 1.00 0.00 S ATOM 0 H CYS A 12 -0.642 1.339 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 12 2.084 2.289 -3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.106 -0.154 -4.757 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.722 0.120 -4.136 1.00 0.00 H new ATOM 138 N ALA A 13 0.794 3.330 -5.737 1.00 0.00 N ATOM 139 CA ALA A 13 0.945 3.996 -7.035 1.00 0.00 C ATOM 140 C ALA A 13 0.805 5.511 -6.900 1.00 0.00 C ATOM 141 O ALA A 13 -0.240 6.011 -6.467 1.00 0.00 O ATOM 142 CB ALA A 13 -0.068 3.451 -8.035 1.00 0.00 C ATOM 0 H ALA A 13 -0.029 3.622 -5.210 1.00 0.00 H new ATOM 0 HA ALA A 13 1.948 3.786 -7.405 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.058 3.956 -8.993 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.090 2.380 -8.166 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.077 3.626 -7.663 1.00 0.00 H new ATOM 148 N GLY A 14 1.873 6.230 -7.266 1.00 0.00 N ATOM 149 CA GLY A 14 1.870 7.684 -7.196 1.00 0.00 C ATOM 150 C GLY A 14 3.267 8.270 -7.230 1.00 0.00 C ATOM 151 O GLY A 14 3.647 8.927 -8.205 1.00 0.00 O ATOM 0 H GLY A 14 2.743 5.825 -7.611 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.292 8.083 -8.029 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.369 7.999 -6.280 1.00 0.00 H new ATOM 155 N ASN A 15 4.028 8.027 -6.160 1.00 0.00 N ATOM 156 CA ASN A 15 5.400 8.528 -6.037 1.00 0.00 C ATOM 157 C ASN A 15 6.453 7.509 -6.538 1.00 0.00 C ATOM 158 O ASN A 15 7.424 7.920 -7.180 1.00 0.00 O ATOM 159 CB ASN A 15 5.692 8.921 -4.584 1.00 0.00 C ATOM 160 CG ASN A 15 6.757 9.998 -4.467 1.00 0.00 C ATOM 161 OD1 ASN A 15 6.452 11.192 -4.463 1.00 0.00 O ATOM 162 ND2 ASN A 15 8.014 9.580 -4.373 1.00 0.00 N ATOM 0 H ASN A 15 3.713 7.481 -5.358 1.00 0.00 H new ATOM 0 HA ASN A 15 5.478 9.408 -6.676 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.773 9.273 -4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.013 8.038 -4.031 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.772 10.258 -4.293 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.221 8.581 -4.380 1.00 0.00 H new ATOM 169 N PRO A 16 6.297 6.175 -6.264 1.00 0.00 N ATOM 170 CA PRO A 16 5.176 5.596 -5.510 1.00 0.00 C ATOM 171 C PRO A 16 5.384 5.613 -3.992 1.00 0.00 C ATOM 172 O PRO A 16 6.505 5.429 -3.508 1.00 0.00 O ATOM 173 CB PRO A 16 5.104 4.144 -6.021 1.00 0.00 C ATOM 174 CG PRO A 16 6.260 3.969 -6.965 1.00 0.00 C ATOM 175 CD PRO A 16 7.205 5.110 -6.714 1.00 0.00 C ATOM 0 HA PRO A 16 4.264 6.172 -5.666 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.168 3.437 -5.194 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.157 3.957 -6.528 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.755 3.013 -6.796 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.917 3.972 -8.000 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.949 4.863 -5.957 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.749 5.393 -7.615 1.00 0.00 H new ATOM 183 N TRP A 17 4.288 5.837 -3.263 1.00 0.00 N ATOM 184 CA TRP A 17 4.304 5.870 -1.798 1.00 0.00 C ATOM 185 C TRP A 17 3.201 4.960 -1.246 1.00 0.00 C ATOM 186 O TRP A 17 2.115 5.416 -0.866 1.00 0.00 O ATOM 187 CB TRP A 17 4.165 7.318 -1.255 1.00 0.00 C ATOM 188 CG TRP A 17 3.164 8.206 -1.975 1.00 0.00 C ATOM 189 CD1 TRP A 17 1.948 7.844 -2.497 1.00 0.00 C ATOM 190 CD2 TRP A 17 3.300 9.614 -2.232 1.00 0.00 C ATOM 191 NE1 TRP A 17 1.334 8.931 -3.067 1.00 0.00 N ATOM 192 CE2 TRP A 17 2.139 10.028 -2.917 1.00 0.00 C ATOM 193 CE3 TRP A 17 4.290 10.567 -1.953 1.00 0.00 C ATOM 194 CZ2 TRP A 17 1.944 11.346 -3.325 1.00 0.00 C ATOM 195 CZ3 TRP A 17 4.092 11.874 -2.359 1.00 0.00 C ATOM 196 CH2 TRP A 17 2.927 12.252 -3.038 1.00 0.00 C ATOM 0 H TRP A 17 3.367 6.000 -3.670 1.00 0.00 H new ATOM 0 HA TRP A 17 5.270 5.497 -1.457 1.00 0.00 H new ATOM 0 HB2 TRP A 17 3.883 7.265 -0.203 1.00 0.00 H new ATOM 0 HB3 TRP A 17 5.143 7.797 -1.299 1.00 0.00 H new ATOM 0 HD1 TRP A 17 1.534 6.847 -2.464 1.00 0.00 H new ATOM 0 HE1 TRP A 17 0.424 8.923 -3.528 1.00 0.00 H new ATOM 0 HE3 TRP A 17 5.192 10.285 -1.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 1.048 11.642 -3.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 4.848 12.616 -2.149 1.00 0.00 H new ATOM 0 HH2 TRP A 17 2.802 13.281 -3.341 1.00 0.00 H new ATOM 207 N GLY A 18 3.500 3.657 -1.216 1.00 0.00 N ATOM 208 CA GLY A 18 2.549 2.656 -0.741 1.00 0.00 C ATOM 209 C GLY A 18 2.454 2.556 0.761 1.00 0.00 C ATOM 210 O GLY A 18 2.716 3.525 1.478 1.00 0.00 O ATOM 0 H GLY A 18 4.396 3.274 -1.517 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.562 2.890 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.833 1.683 -1.141 1.00 0.00 H new ATOM 214 N CYS A 19 2.075 1.361 1.225 1.00 0.00 N ATOM 215 CA CYS A 19 1.912 1.077 2.648 1.00 0.00 C ATOM 216 C CYS A 19 3.259 0.952 3.356 1.00 0.00 C ATOM 217 O CYS A 19 4.221 0.422 2.792 1.00 0.00 O ATOM 218 CB CYS A 19 1.101 -0.208 2.830 1.00 0.00 C ATOM 219 SG CYS A 19 -0.533 -0.172 2.019 1.00 0.00 S ATOM 0 H CYS A 19 1.873 0.564 0.621 1.00 0.00 H new ATOM 0 HA CYS A 19 1.378 1.914 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.674 -1.047 2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.963 -0.391 3.896 1.00 0.00 H new ATOM 224 N CYS A 20 3.303 1.460 4.594 1.00 0.00 N ATOM 225 CA CYS A 20 4.507 1.435 5.448 1.00 0.00 C ATOM 226 C CYS A 20 5.111 0.016 5.560 1.00 0.00 C ATOM 227 O CYS A 20 4.390 -0.965 5.354 1.00 0.00 O ATOM 228 CB CYS A 20 4.152 1.952 6.847 1.00 0.00 C ATOM 229 SG CYS A 20 3.884 3.760 6.982 1.00 0.00 S ATOM 0 H CYS A 20 2.500 1.904 5.039 1.00 0.00 H new ATOM 0 HA CYS A 20 5.256 2.078 4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.249 1.443 7.184 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.951 1.670 7.532 1.00 0.00 H new ATOM 234 N PRO A 21 6.444 -0.122 5.884 1.00 0.00 N ATOM 235 CA PRO A 21 7.122 -1.437 6.013 1.00 0.00 C ATOM 236 C PRO A 21 6.367 -2.432 6.901 1.00 0.00 C ATOM 237 O PRO A 21 5.987 -2.112 8.032 1.00 0.00 O ATOM 238 CB PRO A 21 8.489 -1.094 6.635 1.00 0.00 C ATOM 239 CG PRO A 21 8.392 0.334 7.060 1.00 0.00 C ATOM 240 CD PRO A 21 7.408 0.973 6.129 1.00 0.00 C ATOM 0 HA PRO A 21 7.189 -1.933 5.045 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.706 -1.742 7.484 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.294 -1.234 5.913 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.058 0.412 8.095 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.363 0.826 7.000 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.929 1.843 6.579 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.881 1.311 5.207 1.00 0.00 H new ATOM 248 N GLY A 22 6.161 -3.636 6.359 1.00 0.00 N ATOM 249 CA GLY A 22 5.442 -4.687 7.067 1.00 0.00 C ATOM 250 C GLY A 22 4.376 -5.338 6.199 1.00 0.00 C ATOM 251 O GLY A 22 4.002 -6.491 6.430 1.00 0.00 O ATOM 0 H GLY A 22 6.485 -3.903 5.429 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.149 -5.446 7.402 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.976 -4.269 7.959 1.00 0.00 H new ATOM 255 N CYS A 23 3.893 -4.586 5.200 1.00 0.00 N ATOM 256 CA CYS A 23 2.868 -5.069 4.272 1.00 0.00 C ATOM 257 C CYS A 23 3.391 -5.025 2.837 1.00 0.00 C ATOM 258 O CYS A 23 4.251 -4.200 2.511 1.00 0.00 O ATOM 259 CB CYS A 23 1.597 -4.211 4.375 1.00 0.00 C ATOM 260 SG CYS A 23 1.310 -3.457 6.011 1.00 0.00 S ATOM 0 H CYS A 23 4.202 -3.631 5.015 1.00 0.00 H new ATOM 0 HA CYS A 23 2.627 -6.098 4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.650 -3.417 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.737 -4.830 4.120 1.00 0.00 H new ATOM 265 N ILE A 24 2.868 -5.914 1.986 1.00 0.00 N ATOM 266 CA ILE A 24 3.276 -5.973 0.576 1.00 0.00 C ATOM 267 C ILE A 24 2.173 -5.446 -0.347 1.00 0.00 C ATOM 268 O ILE A 24 0.997 -5.421 0.029 1.00 0.00 O ATOM 269 CB ILE A 24 3.708 -7.406 0.131 1.00 0.00 C ATOM 270 CG1 ILE A 24 2.756 -8.504 0.645 1.00 0.00 C ATOM 271 CG2 ILE A 24 5.128 -7.689 0.596 1.00 0.00 C ATOM 272 CD1 ILE A 24 1.593 -8.796 -0.281 1.00 0.00 C ATOM 0 H ILE A 24 2.162 -6.602 2.247 1.00 0.00 H new ATOM 0 HA ILE A 24 4.149 -5.327 0.488 1.00 0.00 H new ATOM 0 HB ILE A 24 3.661 -7.429 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.325 -9.421 0.797 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.366 -8.206 1.618 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.421 -8.691 0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.807 -6.958 0.158 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.175 -7.622 1.683 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.971 -9.579 0.152 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.998 -7.892 -0.414 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.972 -9.127 -1.248 1.00 0.00 H new ATOM 284 N CYS A 25 2.572 -5.032 -1.555 1.00 0.00 N ATOM 285 CA CYS A 25 1.639 -4.492 -2.546 1.00 0.00 C ATOM 286 C CYS A 25 1.270 -5.547 -3.585 1.00 0.00 C ATOM 287 O CYS A 25 2.123 -6.328 -4.015 1.00 0.00 O ATOM 288 CB CYS A 25 2.250 -3.274 -3.244 1.00 0.00 C ATOM 289 SG CYS A 25 2.698 -1.915 -2.117 1.00 0.00 S ATOM 0 H CYS A 25 3.542 -5.062 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 25 0.733 -4.190 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.141 -3.589 -3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.542 -2.900 -3.983 1.00 0.00 H new ATOM 294 N ILE A 26 -0.010 -5.558 -3.980 1.00 0.00 N ATOM 295 CA ILE A 26 -0.514 -6.501 -4.972 1.00 0.00 C ATOM 296 C ILE A 26 -0.603 -5.820 -6.346 1.00 0.00 C ATOM 297 O ILE A 26 0.101 -6.208 -7.282 1.00 0.00 O ATOM 298 CB ILE A 26 -1.906 -7.085 -4.551 1.00 0.00 C ATOM 299 CG1 ILE A 26 -1.913 -7.588 -3.077 1.00 0.00 C ATOM 300 CG2 ILE A 26 -2.348 -8.196 -5.500 1.00 0.00 C ATOM 301 CD1 ILE A 26 -0.895 -8.677 -2.732 1.00 0.00 C ATOM 0 H ILE A 26 -0.716 -4.916 -3.620 1.00 0.00 H new ATOM 0 HA ILE A 26 0.185 -7.335 -5.035 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.623 -6.267 -4.619 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.737 -6.734 -2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.910 -7.965 -2.848 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.317 -8.582 -5.183 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.429 -7.799 -6.512 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.614 -9.002 -5.484 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.993 -8.947 -1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.078 -9.555 -3.351 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.113 -8.305 -2.919 1.00 0.00 H new ATOM 313 N TRP A 27 -1.478 -4.798 -6.450 1.00 0.00 N ATOM 314 CA TRP A 27 -1.691 -4.019 -7.694 1.00 0.00 C ATOM 315 C TRP A 27 -2.181 -4.899 -8.867 1.00 0.00 C ATOM 316 O TRP A 27 -2.025 -4.542 -10.041 1.00 0.00 O ATOM 317 CB TRP A 27 -0.408 -3.222 -8.067 1.00 0.00 C ATOM 318 CG TRP A 27 -0.585 -2.146 -9.124 1.00 0.00 C ATOM 319 CD1 TRP A 27 -1.679 -1.343 -9.327 1.00 0.00 C ATOM 320 CD2 TRP A 27 0.378 -1.757 -10.119 1.00 0.00 C ATOM 321 NE1 TRP A 27 -1.453 -0.491 -10.380 1.00 0.00 N ATOM 322 CE2 TRP A 27 -0.201 -0.723 -10.881 1.00 0.00 C ATOM 323 CE3 TRP A 27 1.675 -2.182 -10.440 1.00 0.00 C ATOM 324 CZ2 TRP A 27 0.468 -0.111 -11.938 1.00 0.00 C ATOM 325 CZ3 TRP A 27 2.336 -1.571 -11.490 1.00 0.00 C ATOM 326 CH2 TRP A 27 1.733 -0.546 -12.226 1.00 0.00 C ATOM 0 H TRP A 27 -2.060 -4.487 -5.672 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.490 -3.304 -7.498 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -0.016 -2.756 -7.163 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.347 -3.927 -8.415 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -2.587 -1.376 -8.743 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.112 0.203 -10.732 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.149 -2.972 -9.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 0.005 0.679 -12.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.335 -1.891 -11.746 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.277 -0.088 -13.039 1.00 0.00 H new ATOM 337 N GLN A 28 -2.795 -6.035 -8.529 1.00 0.00 N ATOM 338 CA GLN A 28 -3.345 -6.952 -9.536 1.00 0.00 C ATOM 339 C GLN A 28 -4.844 -6.703 -9.695 1.00 0.00 C ATOM 340 O GLN A 28 -5.564 -7.459 -10.359 1.00 0.00 O ATOM 341 CB GLN A 28 -3.072 -8.420 -9.168 1.00 0.00 C ATOM 342 CG GLN A 28 -1.600 -8.808 -9.215 1.00 0.00 C ATOM 343 CD GLN A 28 -1.363 -10.248 -8.805 1.00 0.00 C ATOM 344 OE1 GLN A 28 -1.154 -10.544 -7.629 1.00 0.00 O ATOM 345 NE2 GLN A 28 -1.395 -11.153 -9.777 1.00 0.00 N ATOM 0 H GLN A 28 -2.925 -6.344 -7.566 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.848 -6.758 -10.487 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.455 -8.610 -8.165 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.629 -9.064 -9.849 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.220 -8.654 -10.225 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.033 -8.149 -8.557 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.572 -10.863 -10.739 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.243 -12.138 -9.562 1.00 0.00 H new ATOM 354 N LEU A 29 -5.279 -5.605 -9.079 1.00 0.00 N ATOM 355 CA LEU A 29 -6.672 -5.160 -9.092 1.00 0.00 C ATOM 356 C LEU A 29 -6.730 -3.634 -9.030 1.00 0.00 C ATOM 357 O LEU A 29 -7.382 -2.998 -9.863 1.00 0.00 O ATOM 358 CB LEU A 29 -7.466 -5.769 -7.917 1.00 0.00 C ATOM 359 CG LEU A 29 -7.675 -7.289 -7.972 1.00 0.00 C ATOM 360 CD1 LEU A 29 -7.775 -7.861 -6.567 1.00 0.00 C ATOM 361 CD2 LEU A 29 -8.925 -7.634 -8.773 1.00 0.00 C ATOM 0 H LEU A 29 -4.663 -4.989 -8.548 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.130 -5.503 -10.020 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.950 -5.525 -6.989 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.443 -5.288 -7.874 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.814 -7.734 -8.471 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.923 -8.939 -6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.856 -7.649 -6.021 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.618 -7.405 -6.048 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.053 -8.716 -8.799 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.796 -7.176 -8.304 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.821 -7.257 -9.790 1.00 0.00 H new ATOM 373 N THR A 30 -6.040 -3.058 -8.030 1.00 0.00 N ATOM 374 CA THR A 30 -5.993 -1.614 -7.839 1.00 0.00 C ATOM 375 C THR A 30 -4.661 -1.152 -7.243 1.00 0.00 C ATOM 376 O THR A 30 -3.982 -0.317 -7.842 1.00 0.00 O ATOM 377 CB THR A 30 -7.140 -1.128 -6.929 1.00 0.00 C ATOM 378 OG1 THR A 30 -7.633 -2.202 -6.116 1.00 0.00 O ATOM 379 CG2 THR A 30 -8.276 -0.542 -7.753 1.00 0.00 C ATOM 0 H THR A 30 -5.505 -3.585 -7.340 1.00 0.00 H new ATOM 0 HA THR A 30 -6.104 -1.177 -8.831 1.00 0.00 H new ATOM 0 HB THR A 30 -6.741 -0.348 -6.280 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.358 -1.874 -5.545 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.072 -0.207 -7.088 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.906 0.304 -8.332 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.665 -1.303 -8.430 1.00 0.00 H new ATOM 387 N ASP A 31 -4.308 -1.712 -6.064 1.00 0.00 N ATOM 388 CA ASP A 31 -3.075 -1.392 -5.289 1.00 0.00 C ATOM 389 C ASP A 31 -3.306 -1.737 -3.809 1.00 0.00 C ATOM 390 O ASP A 31 -2.958 -0.964 -2.906 1.00 0.00 O ATOM 391 CB ASP A 31 -2.653 0.093 -5.408 1.00 0.00 C ATOM 392 CG ASP A 31 -1.515 0.296 -6.389 1.00 0.00 C ATOM 393 OD1 ASP A 31 -1.732 0.968 -7.418 1.00 0.00 O ATOM 394 OD2 ASP A 31 -0.407 -0.219 -6.130 1.00 0.00 O ATOM 0 H ASP A 31 -4.885 -2.419 -5.608 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.266 -1.989 -5.710 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.511 0.687 -5.723 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.353 0.462 -4.427 1.00 0.00 H new ATOM 399 N ARG A 32 -3.884 -2.922 -3.572 1.00 0.00 N ATOM 400 CA ARG A 32 -4.202 -3.389 -2.213 1.00 0.00 C ATOM 401 C ARG A 32 -2.984 -3.985 -1.506 1.00 0.00 C ATOM 402 O ARG A 32 -2.181 -4.690 -2.123 1.00 0.00 O ATOM 403 CB ARG A 32 -5.330 -4.427 -2.259 1.00 0.00 C ATOM 404 CG ARG A 32 -6.699 -3.835 -2.575 1.00 0.00 C ATOM 405 CD ARG A 32 -7.760 -4.916 -2.744 1.00 0.00 C ATOM 406 NE ARG A 32 -8.144 -5.529 -1.466 1.00 0.00 N ATOM 407 CZ ARG A 32 -9.217 -6.314 -1.287 1.00 0.00 C ATOM 408 NH1 ARG A 32 -10.035 -6.604 -2.298 1.00 0.00 N ATOM 409 NH2 ARG A 32 -9.469 -6.816 -0.086 1.00 0.00 N ATOM 0 H ARG A 32 -4.143 -3.579 -4.308 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.524 -2.518 -1.642 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.088 -5.180 -3.009 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.379 -4.939 -1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.995 -3.158 -1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.636 -3.242 -3.487 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.642 -4.484 -3.216 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.384 -5.688 -3.416 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.552 -5.345 -0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.850 -6.227 -3.228 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.846 -7.203 -2.142 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.849 -6.605 0.696 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.283 -7.414 0.056 1.00 0.00 H new ATOM 423 N CYS A 33 -2.863 -3.683 -0.207 1.00 0.00 N ATOM 424 CA CYS A 33 -1.762 -4.185 0.616 1.00 0.00 C ATOM 425 C CYS A 33 -2.219 -5.367 1.465 1.00 0.00 C ATOM 426 O CYS A 33 -3.256 -5.297 2.131 1.00 0.00 O ATOM 427 CB CYS A 33 -1.224 -3.080 1.531 1.00 0.00 C ATOM 428 SG CYS A 33 -0.448 -1.681 0.661 1.00 0.00 S ATOM 0 H CYS A 33 -3.521 -3.089 0.297 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.968 -4.513 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.044 -2.701 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.494 -3.516 2.213 1.00 0.00 H new ATOM 433 N VAL A 34 -1.445 -6.456 1.418 1.00 0.00 N ATOM 434 CA VAL A 34 -1.744 -7.669 2.193 1.00 0.00 C ATOM 435 C VAL A 34 -0.467 -8.158 2.895 1.00 0.00 C ATOM 436 O VAL A 34 0.623 -7.630 2.649 1.00 0.00 O ATOM 437 CB VAL A 34 -2.338 -8.829 1.321 1.00 0.00 C ATOM 438 CG1 VAL A 34 -3.253 -9.725 2.151 1.00 0.00 C ATOM 439 CG2 VAL A 34 -3.099 -8.312 0.104 1.00 0.00 C ATOM 0 H VAL A 34 -0.602 -6.524 0.849 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.507 -7.398 2.923 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.488 -9.410 0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.651 -10.521 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.686 -10.162 2.973 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.076 -9.133 2.552 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.490 -9.155 -0.466 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.925 -7.682 0.432 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.426 -7.729 -0.525 1.00 0.00 H new ATOM 449 N GLY A 35 -0.615 -9.161 3.768 1.00 0.00 N ATOM 450 CA GLY A 35 0.521 -9.709 4.495 1.00 0.00 C ATOM 451 C GLY A 35 0.220 -9.915 5.965 1.00 0.00 C ATOM 452 O GLY A 35 -0.804 -10.511 6.313 1.00 0.00 O ATOM 0 H GLY A 35 -1.508 -9.604 3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.810 -10.661 4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.373 -9.037 4.392 1.00 0.00 H new ATOM 456 N ASN A 36 1.117 -9.418 6.825 1.00 0.00 N ATOM 457 CA ASN A 36 0.957 -9.542 8.278 1.00 0.00 C ATOM 458 C ASN A 36 1.386 -8.251 8.983 1.00 0.00 C ATOM 459 O ASN A 36 2.519 -8.129 9.468 1.00 0.00 O ATOM 460 CB ASN A 36 1.750 -10.748 8.816 1.00 0.00 C ATOM 461 CG ASN A 36 1.168 -12.076 8.370 1.00 0.00 C ATOM 462 OD1 ASN A 36 1.538 -12.608 7.323 1.00 0.00 O ATOM 463 ND2 ASN A 36 0.251 -12.619 9.163 1.00 0.00 N ATOM 0 H ASN A 36 1.963 -8.925 6.538 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.099 -9.710 8.490 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.784 -10.677 8.479 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.766 -10.710 9.905 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.176 -13.511 8.913 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.026 -12.144 10.022 1.00 0.00 H new ATOM 470 N CYS A 37 0.470 -7.272 9.007 1.00 0.00 N ATOM 471 CA CYS A 37 0.717 -5.977 9.646 1.00 0.00 C ATOM 472 C CYS A 37 -0.560 -5.433 10.286 1.00 0.00 C ATOM 473 O CYS A 37 -0.562 -5.235 11.520 1.00 0.00 O ATOM 474 CB CYS A 37 1.274 -4.968 8.633 1.00 0.00 C ATOM 475 SG CYS A 37 0.355 -4.907 7.062 1.00 0.00 S ATOM 476 OXT CYS A 37 -1.552 -5.222 9.553 1.00 0.00 O ATOM 0 H CYS A 37 -0.455 -7.357 8.587 1.00 0.00 H new ATOM 0 HA CYS A 37 1.459 -6.127 10.430 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.268 -3.976 9.084 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.314 -5.216 8.423 1.00 0.00 H new TER 481 CYS A 37