USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.4!) USER MOD Single : A 1 ASN N :NH3+ 148:sc= 0.0303 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 125:sc= -2.2! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0254 X(o=-0.025,f=-0.16) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -0.105 -0.436 13.738 1.00 0.00 N ATOM 2 CA ASN A 1 0.771 -0.996 12.671 1.00 0.00 C ATOM 3 C ASN A 1 0.186 -0.658 11.302 1.00 0.00 C ATOM 4 O ASN A 1 -1.032 -0.628 11.127 1.00 0.00 O ATOM 5 CB ASN A 1 0.864 -2.516 12.838 1.00 0.00 C ATOM 6 CG ASN A 1 2.100 -3.046 12.120 1.00 0.00 C ATOM 7 OD1 ASN A 1 3.141 -2.389 12.107 1.00 0.00 O ATOM 8 ND2 ASN A 1 2.047 -4.202 11.518 1.00 0.00 N ATOM 0 H1 ASN A 1 -0.071 -1.053 14.574 1.00 0.00 H new ATOM 0 H2 ASN A 1 0.227 0.515 13.996 1.00 0.00 H new ATOM 0 H3 ASN A 1 -1.083 -0.379 13.389 1.00 0.00 H new ATOM 0 HA ASN A 1 1.768 -0.563 12.749 1.00 0.00 H new ATOM 0 HB2 ASN A 1 0.911 -2.771 13.897 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -0.031 -2.990 12.435 1.00 0.00 H new ATOM 0 HD21 ASN A 1 2.869 -4.564 11.035 1.00 0.00 H new ATOM 0 HD22 ASN A 1 1.183 -4.744 11.530 1.00 0.00 H new ATOM 14 N CYS A 2 1.065 -0.405 10.338 1.00 0.00 N ATOM 15 CA CYS A 2 0.643 -0.068 8.988 1.00 0.00 C ATOM 16 C CYS A 2 1.369 -0.931 7.964 1.00 0.00 C ATOM 17 O CYS A 2 2.240 -1.729 8.314 1.00 0.00 O ATOM 18 CB CYS A 2 0.925 1.406 8.719 1.00 0.00 C ATOM 19 SG CYS A 2 2.309 1.965 9.742 1.00 0.00 S ATOM 0 H CYS A 2 2.076 -0.428 10.470 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.427 -0.257 8.898 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.158 1.554 7.665 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.038 2.001 8.936 1.00 0.00 H new ATOM 24 N ALA A 3 1.001 -0.771 6.698 1.00 0.00 N ATOM 25 CA ALA A 3 1.621 -1.544 5.630 1.00 0.00 C ATOM 26 C ALA A 3 3.091 -1.172 5.483 1.00 0.00 C ATOM 27 O ALA A 3 3.465 -0.011 5.636 1.00 0.00 O ATOM 28 CB ALA A 3 0.910 -1.287 4.305 1.00 0.00 C ATOM 0 H ALA A 3 0.282 -0.118 6.388 1.00 0.00 H new ATOM 0 HA ALA A 3 1.539 -2.599 5.890 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.385 -1.872 3.518 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.137 -1.578 4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.973 -0.227 4.058 1.00 0.00 H new ATOM 34 N LYS A 4 3.912 -2.168 5.176 1.00 0.00 N ATOM 35 CA LYS A 4 5.337 -1.943 4.992 1.00 0.00 C ATOM 36 C LYS A 4 5.690 -2.019 3.510 1.00 0.00 C ATOM 37 O LYS A 4 5.195 -2.886 2.794 1.00 0.00 O ATOM 38 CB LYS A 4 6.142 -2.992 5.758 1.00 0.00 C ATOM 39 CG LYS A 4 5.788 -2.902 7.237 1.00 0.00 C ATOM 40 CD LYS A 4 6.719 -3.811 8.031 1.00 0.00 C ATOM 41 CE LYS A 4 6.372 -3.734 9.522 1.00 0.00 C ATOM 42 NZ LYS A 4 7.288 -4.620 10.298 1.00 0.00 N ATOM 0 H LYS A 4 3.616 -3.136 5.050 1.00 0.00 H new ATOM 0 HA LYS A 4 5.583 -0.952 5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.921 -3.989 5.377 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.210 -2.826 5.615 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.882 -1.873 7.584 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.751 -3.198 7.394 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.626 -4.838 7.679 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.755 -3.512 7.873 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.461 -2.706 9.873 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.337 -4.037 9.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.050 -4.565 11.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.182 -5.601 9.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.271 -4.312 10.157 1.00 0.00 H new ATOM 56 N GLU A 5 6.541 -1.102 3.061 1.00 0.00 N ATOM 57 CA GLU A 5 6.948 -1.055 1.661 1.00 0.00 C ATOM 58 C GLU A 5 7.059 -2.458 1.077 1.00 0.00 C ATOM 59 O GLU A 5 7.859 -3.274 1.539 1.00 0.00 O ATOM 60 CB GLU A 5 8.304 -0.359 1.545 1.00 0.00 C ATOM 61 CG GLU A 5 8.616 -0.115 0.070 1.00 0.00 C ATOM 62 CD GLU A 5 9.977 0.559 -0.078 1.00 0.00 C ATOM 63 OE1 GLU A 5 10.610 0.803 0.935 1.00 0.00 O ATOM 64 OE2 GLU A 5 10.368 0.814 -1.207 1.00 0.00 O ATOM 0 H GLU A 5 6.962 -0.381 3.647 1.00 0.00 H new ATOM 0 HA GLU A 5 6.191 -0.502 1.105 1.00 0.00 H new ATOM 0 HB2 GLU A 5 8.289 0.586 2.088 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.082 -0.974 1.997 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.610 -1.061 -0.471 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.842 0.511 -0.374 1.00 0.00 H new ATOM 71 N GLY A 6 6.254 -2.729 0.055 1.00 0.00 N ATOM 72 CA GLY A 6 6.268 -4.038 -0.589 1.00 0.00 C ATOM 73 C GLY A 6 5.296 -5.002 0.088 1.00 0.00 C ATOM 74 O GLY A 6 5.452 -6.220 -0.013 1.00 0.00 O ATOM 0 H GLY A 6 5.589 -2.066 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.003 -3.931 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.276 -4.451 -0.555 1.00 0.00 H new ATOM 78 N GLU A 7 4.297 -4.462 0.786 1.00 0.00 N ATOM 79 CA GLU A 7 3.325 -5.312 1.467 1.00 0.00 C ATOM 80 C GLU A 7 2.065 -5.486 0.633 1.00 0.00 C ATOM 81 O GLU A 7 1.981 -6.391 -0.189 1.00 0.00 O ATOM 82 CB GLU A 7 2.956 -4.711 2.821 1.00 0.00 C ATOM 83 CG GLU A 7 3.912 -5.239 3.891 1.00 0.00 C ATOM 84 CD GLU A 7 3.635 -6.714 4.162 1.00 0.00 C ATOM 85 OE1 GLU A 7 2.598 -7.002 4.734 1.00 0.00 O ATOM 86 OE2 GLU A 7 4.460 -7.529 3.787 1.00 0.00 O ATOM 0 H GLU A 7 4.142 -3.460 0.893 1.00 0.00 H new ATOM 0 HA GLU A 7 3.784 -6.290 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.010 -3.623 2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.928 -4.969 3.077 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.944 -5.109 3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.794 -4.664 4.810 1.00 0.00 H new ATOM 93 N VAL A 8 1.085 -4.623 0.865 1.00 0.00 N ATOM 94 CA VAL A 8 -0.177 -4.691 0.138 1.00 0.00 C ATOM 95 C VAL A 8 -1.175 -3.687 0.695 1.00 0.00 C ATOM 96 O VAL A 8 -1.372 -3.602 1.907 1.00 0.00 O ATOM 97 CB VAL A 8 -0.764 -6.100 0.229 1.00 0.00 C ATOM 98 CG1 VAL A 8 -0.541 -6.663 1.634 1.00 0.00 C ATOM 99 CG2 VAL A 8 -2.263 -6.049 -0.067 1.00 0.00 C ATOM 0 H VAL A 8 1.139 -3.869 1.549 1.00 0.00 H new ATOM 0 HA VAL A 8 0.020 -4.448 -0.906 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.270 -6.743 -0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.961 -7.667 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.528 -6.703 1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.031 -6.020 2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.681 -7.054 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.756 -5.403 0.660 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.423 -5.654 -1.070 1.00 0.00 H new ATOM 109 N CYS A 9 -1.810 -2.933 -0.195 1.00 0.00 N ATOM 110 CA CYS A 9 -2.793 -1.939 0.231 1.00 0.00 C ATOM 111 C CYS A 9 -3.938 -1.844 -0.769 1.00 0.00 C ATOM 112 O CYS A 9 -3.805 -2.267 -1.916 1.00 0.00 O ATOM 113 CB CYS A 9 -2.118 -0.577 0.379 1.00 0.00 C ATOM 114 SG CYS A 9 -0.886 -0.403 -0.922 1.00 0.00 S ATOM 0 H CYS A 9 -1.666 -2.988 -1.203 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.203 -2.249 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.857 0.221 0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.648 -0.492 1.359 1.00 0.00 H new ATOM 119 N GLY A 10 -5.064 -1.290 -0.327 1.00 0.00 N ATOM 120 CA GLY A 10 -6.228 -1.153 -1.190 1.00 0.00 C ATOM 121 C GLY A 10 -7.221 -2.269 -0.933 1.00 0.00 C ATOM 122 O GLY A 10 -8.366 -2.209 -1.381 1.00 0.00 O ATOM 0 H GLY A 10 -5.192 -0.931 0.619 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.705 -0.188 -1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.916 -1.170 -2.234 1.00 0.00 H new ATOM 126 N TRP A 11 -6.785 -3.284 -0.200 1.00 0.00 N ATOM 127 CA TRP A 11 -7.657 -4.389 0.117 1.00 0.00 C ATOM 128 C TRP A 11 -7.353 -4.942 1.506 1.00 0.00 C ATOM 129 O TRP A 11 -8.112 -5.747 2.047 1.00 0.00 O ATOM 130 CB TRP A 11 -7.495 -5.481 -0.918 1.00 0.00 C ATOM 131 CG TRP A 11 -7.603 -4.896 -2.283 1.00 0.00 C ATOM 132 CD1 TRP A 11 -6.596 -4.815 -3.168 1.00 0.00 C ATOM 133 CD2 TRP A 11 -8.755 -4.290 -2.919 1.00 0.00 C ATOM 134 NE1 TRP A 11 -7.065 -4.245 -4.335 1.00 0.00 N ATOM 135 CE2 TRP A 11 -8.395 -3.886 -4.225 1.00 0.00 C ATOM 136 CE3 TRP A 11 -10.062 -4.065 -2.490 1.00 0.00 C ATOM 137 CZ2 TRP A 11 -9.317 -3.282 -5.083 1.00 0.00 C ATOM 138 CZ3 TRP A 11 -10.998 -3.452 -3.342 1.00 0.00 C ATOM 139 CH2 TRP A 11 -10.625 -3.058 -4.637 1.00 0.00 C ATOM 0 H TRP A 11 -5.841 -3.359 0.180 1.00 0.00 H new ATOM 0 HA TRP A 11 -8.686 -4.029 0.109 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.529 -5.970 -0.797 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.259 -6.245 -0.778 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.582 -5.143 -2.995 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.501 -4.106 -5.173 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -10.358 -4.364 -1.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -9.024 -2.991 -6.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -12.008 -3.284 -2.999 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -11.345 -2.583 -5.287 1.00 0.00 H new ATOM 150 N GLY A 12 -6.232 -4.508 2.069 1.00 0.00 N ATOM 151 CA GLY A 12 -5.821 -4.966 3.394 1.00 0.00 C ATOM 152 C GLY A 12 -5.174 -3.839 4.193 1.00 0.00 C ATOM 153 O GLY A 12 -5.246 -3.816 5.421 1.00 0.00 O ATOM 0 H GLY A 12 -5.593 -3.843 1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.687 -5.347 3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.119 -5.793 3.294 1.00 0.00 H new ATOM 157 N SER A 13 -4.542 -2.908 3.487 1.00 0.00 N ATOM 158 CA SER A 13 -3.884 -1.785 4.143 1.00 0.00 C ATOM 159 C SER A 13 -4.113 -0.501 3.356 1.00 0.00 C ATOM 160 O SER A 13 -4.811 -0.497 2.344 1.00 0.00 O ATOM 161 CB SER A 13 -2.386 -2.052 4.263 1.00 0.00 C ATOM 162 OG SER A 13 -1.846 -1.249 5.304 1.00 0.00 O ATOM 0 H SER A 13 -4.472 -2.908 2.469 1.00 0.00 H new ATOM 0 HA SER A 13 -4.310 -1.670 5.140 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.209 -3.107 4.473 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.888 -1.827 3.320 1.00 0.00 H new ATOM 0 HG SER A 13 -1.381 -1.820 5.950 1.00 0.00 H new ATOM 168 N LYS A 14 -3.523 0.586 3.833 1.00 0.00 N ATOM 169 CA LYS A 14 -3.668 1.873 3.174 1.00 0.00 C ATOM 170 C LYS A 14 -2.410 2.710 3.347 1.00 0.00 C ATOM 171 O LYS A 14 -2.492 3.933 3.460 1.00 0.00 O ATOM 172 CB LYS A 14 -4.868 2.625 3.756 1.00 0.00 C ATOM 173 CG LYS A 14 -4.656 2.845 5.257 1.00 0.00 C ATOM 174 CD LYS A 14 -5.865 3.576 5.843 1.00 0.00 C ATOM 175 CE LYS A 14 -5.654 3.787 7.342 1.00 0.00 C ATOM 176 NZ LYS A 14 -6.821 4.517 7.911 1.00 0.00 N ATOM 0 H LYS A 14 -2.942 0.601 4.671 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.829 1.698 2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.989 3.583 3.251 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.783 2.057 3.587 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.518 1.888 5.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.750 3.427 5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.000 4.536 5.345 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.772 2.997 5.670 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.534 2.826 7.842 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.738 4.353 7.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.677 4.660 8.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.916 5.440 7.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.686 3.961 7.758 1.00 0.00 H new ATOM 190 N CYS A 15 -1.250 2.050 3.361 1.00 0.00 N ATOM 191 CA CYS A 15 0.020 2.750 3.514 1.00 0.00 C ATOM 192 C CYS A 15 0.045 3.571 4.800 1.00 0.00 C ATOM 193 O CYS A 15 -0.874 4.340 5.087 1.00 0.00 O ATOM 194 CB CYS A 15 0.249 3.670 2.314 1.00 0.00 C ATOM 195 SG CYS A 15 0.893 2.756 0.878 1.00 0.00 S ATOM 0 H CYS A 15 -1.167 1.038 3.269 1.00 0.00 H new ATOM 0 HA CYS A 15 0.815 2.006 3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.688 4.157 2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.950 4.458 2.588 1.00 0.00 H new ATOM 200 N CYS A 16 1.110 3.394 5.576 1.00 0.00 N ATOM 201 CA CYS A 16 1.250 4.113 6.829 1.00 0.00 C ATOM 202 C CYS A 16 1.054 5.604 6.614 1.00 0.00 C ATOM 203 O CYS A 16 0.112 6.192 7.145 1.00 0.00 O ATOM 204 CB CYS A 16 2.635 3.864 7.421 1.00 0.00 C ATOM 205 SG CYS A 16 2.535 3.906 9.227 1.00 0.00 S ATOM 0 H CYS A 16 1.881 2.763 5.358 1.00 0.00 H new ATOM 0 HA CYS A 16 0.488 3.752 7.519 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.016 2.898 7.090 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.335 4.621 7.067 1.00 0.00 H new ATOM 210 N HIS A 17 1.936 6.210 5.832 1.00 0.00 N ATOM 211 CA HIS A 17 1.830 7.638 5.563 1.00 0.00 C ATOM 212 C HIS A 17 2.866 8.060 4.540 1.00 0.00 C ATOM 213 O HIS A 17 2.663 8.999 3.770 1.00 0.00 O ATOM 214 CB HIS A 17 2.033 8.439 6.856 1.00 0.00 C ATOM 215 CG HIS A 17 1.416 9.801 6.707 1.00 0.00 C ATOM 216 ND1 HIS A 17 0.051 9.980 6.547 1.00 0.00 N ATOM 217 CD2 HIS A 17 1.962 11.061 6.696 1.00 0.00 C ATOM 218 CE1 HIS A 17 -0.177 11.303 6.445 1.00 0.00 C ATOM 219 NE2 HIS A 17 0.956 12.007 6.530 1.00 0.00 N ATOM 0 H HIS A 17 2.722 5.744 5.378 1.00 0.00 H new ATOM 0 HA HIS A 17 0.834 7.839 5.168 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.580 7.913 7.696 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.097 8.532 7.075 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.014 11.284 6.800 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -1.155 11.741 6.311 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.060 13.021 6.483 1.00 0.00 H new ATOM 227 N GLY A 18 3.980 7.358 4.550 1.00 0.00 N ATOM 228 CA GLY A 18 5.073 7.657 3.624 1.00 0.00 C ATOM 229 C GLY A 18 5.022 6.759 2.393 1.00 0.00 C ATOM 230 O GLY A 18 5.909 6.809 1.540 1.00 0.00 O ATOM 0 H GLY A 18 4.160 6.578 5.183 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.016 8.701 3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.028 7.526 4.132 1.00 0.00 H new ATOM 234 N LEU A 19 3.981 5.937 2.313 1.00 0.00 N ATOM 235 CA LEU A 19 3.815 5.018 1.195 1.00 0.00 C ATOM 236 C LEU A 19 2.542 5.336 0.419 1.00 0.00 C ATOM 237 O LEU A 19 1.610 5.939 0.949 1.00 0.00 O ATOM 238 CB LEU A 19 3.752 3.582 1.722 1.00 0.00 C ATOM 239 CG LEU A 19 5.092 3.196 2.353 1.00 0.00 C ATOM 240 CD1 LEU A 19 4.955 1.852 3.069 1.00 0.00 C ATOM 241 CD2 LEU A 19 6.166 3.058 1.271 1.00 0.00 C ATOM 0 H LEU A 19 3.239 5.889 3.011 1.00 0.00 H new ATOM 0 HA LEU A 19 4.666 5.128 0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.954 3.491 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.513 2.897 0.908 1.00 0.00 H new ATOM 0 HG LEU A 19 5.378 3.975 3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.910 1.580 3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.198 1.931 3.849 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.659 1.086 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.114 2.783 1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.870 2.285 0.561 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.279 4.007 0.747 1.00 0.00 H new ATOM 253 N ASP A 20 2.511 4.929 -0.845 1.00 0.00 N ATOM 254 CA ASP A 20 1.349 5.175 -1.685 1.00 0.00 C ATOM 255 C ASP A 20 1.201 4.070 -2.724 1.00 0.00 C ATOM 256 O ASP A 20 2.190 3.558 -3.250 1.00 0.00 O ATOM 257 CB ASP A 20 1.492 6.523 -2.388 1.00 0.00 C ATOM 258 CG ASP A 20 0.142 6.970 -2.938 1.00 0.00 C ATOM 259 OD1 ASP A 20 -0.784 6.178 -2.894 1.00 0.00 O ATOM 260 OD2 ASP A 20 0.053 8.100 -3.392 1.00 0.00 O ATOM 0 H ASP A 20 3.272 4.431 -1.306 1.00 0.00 H new ATOM 0 HA ASP A 20 0.460 5.188 -1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.874 7.268 -1.690 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.216 6.445 -3.199 1.00 0.00 H new ATOM 265 N CYS A 21 -0.044 3.706 -3.016 1.00 0.00 N ATOM 266 CA CYS A 21 -0.319 2.665 -3.987 1.00 0.00 C ATOM 267 C CYS A 21 -1.650 2.911 -4.686 1.00 0.00 C ATOM 268 O CYS A 21 -2.564 3.508 -4.115 1.00 0.00 O ATOM 269 CB CYS A 21 -0.338 1.307 -3.295 1.00 0.00 C ATOM 270 SG CYS A 21 -1.265 1.394 -1.754 1.00 0.00 S ATOM 0 H CYS A 21 -0.874 4.119 -2.592 1.00 0.00 H new ATOM 0 HA CYS A 21 0.469 2.678 -4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.786 0.563 -3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.682 0.981 -3.094 1.00 0.00 H new ATOM 275 N PRO A 22 -1.771 2.453 -5.898 1.00 0.00 N ATOM 276 CA PRO A 22 -3.021 2.607 -6.703 1.00 0.00 C ATOM 277 C PRO A 22 -4.163 1.738 -6.184 1.00 0.00 C ATOM 278 O PRO A 22 -3.971 0.911 -5.296 1.00 0.00 O ATOM 279 CB PRO A 22 -2.598 2.189 -8.109 1.00 0.00 C ATOM 280 CG PRO A 22 -1.411 1.297 -7.915 1.00 0.00 C ATOM 281 CD PRO A 22 -0.716 1.739 -6.648 1.00 0.00 C ATOM 0 HA PRO A 22 -3.413 3.623 -6.658 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.404 1.665 -8.623 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.343 3.057 -8.717 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.722 0.255 -7.839 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.735 1.366 -8.768 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.331 0.889 -6.085 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.132 2.389 -6.863 1.00 0.00 H new ATOM 289 N LEU A 23 -5.353 1.951 -6.726 1.00 0.00 N ATOM 290 CA LEU A 23 -6.517 1.193 -6.292 1.00 0.00 C ATOM 291 C LEU A 23 -6.720 -0.024 -7.185 1.00 0.00 C ATOM 292 O LEU A 23 -7.828 -0.547 -7.300 1.00 0.00 O ATOM 293 CB LEU A 23 -7.766 2.077 -6.331 1.00 0.00 C ATOM 294 CG LEU A 23 -7.794 3.000 -5.103 1.00 0.00 C ATOM 295 CD1 LEU A 23 -7.943 2.182 -3.815 1.00 0.00 C ATOM 296 CD2 LEU A 23 -6.485 3.791 -5.044 1.00 0.00 C ATOM 0 H LEU A 23 -5.537 2.635 -7.460 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.349 0.856 -5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.772 2.672 -7.244 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.661 1.455 -6.350 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.644 3.676 -5.190 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.961 2.854 -2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.873 1.614 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.102 1.495 -3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.496 4.449 -4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.646 3.100 -4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.380 4.388 -5.950 1.00 0.00 H new ATOM 308 N ALA A 24 -5.637 -0.474 -7.809 1.00 0.00 N ATOM 309 CA ALA A 24 -5.699 -1.635 -8.684 1.00 0.00 C ATOM 310 C ALA A 24 -6.308 -2.827 -7.950 1.00 0.00 C ATOM 311 O ALA A 24 -6.829 -2.687 -6.845 1.00 0.00 O ATOM 312 CB ALA A 24 -4.298 -2.005 -9.171 1.00 0.00 C ATOM 0 H ALA A 24 -4.711 -0.054 -7.725 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.326 -1.383 -9.539 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.358 -2.875 -9.825 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.871 -1.167 -9.721 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.665 -2.238 -8.315 1.00 0.00 H new ATOM 318 N PHE A 25 -6.243 -3.992 -8.583 1.00 0.00 N ATOM 319 CA PHE A 25 -6.796 -5.206 -7.999 1.00 0.00 C ATOM 320 C PHE A 25 -5.984 -5.634 -6.779 1.00 0.00 C ATOM 321 O PHE A 25 -6.540 -6.059 -5.768 1.00 0.00 O ATOM 322 CB PHE A 25 -6.775 -6.331 -9.029 1.00 0.00 C ATOM 323 CG PHE A 25 -6.875 -5.750 -10.416 1.00 0.00 C ATOM 324 CD1 PHE A 25 -5.709 -5.548 -11.161 1.00 0.00 C ATOM 325 CD2 PHE A 25 -8.121 -5.414 -10.958 1.00 0.00 C ATOM 326 CE1 PHE A 25 -5.785 -5.014 -12.449 1.00 0.00 C ATOM 327 CE2 PHE A 25 -8.198 -4.878 -12.250 1.00 0.00 C ATOM 328 CZ PHE A 25 -7.028 -4.676 -12.995 1.00 0.00 C ATOM 0 H PHE A 25 -5.814 -4.121 -9.499 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.822 -5.002 -7.692 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.856 -6.909 -8.932 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.604 -7.016 -8.850 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.748 -5.805 -10.740 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -9.021 -5.568 -10.381 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.884 -4.862 -13.024 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -9.158 -4.621 -12.672 1.00 0.00 H new ATOM 0 HZ PHE A 25 -7.086 -4.260 -13.990 1.00 0.00 H new ATOM 338 N ILE A 26 -4.663 -5.521 -6.886 1.00 0.00 N ATOM 339 CA ILE A 26 -3.776 -5.891 -5.784 1.00 0.00 C ATOM 340 C ILE A 26 -2.593 -4.931 -5.699 1.00 0.00 C ATOM 341 O ILE A 26 -1.456 -5.294 -6.007 1.00 0.00 O ATOM 342 CB ILE A 26 -3.278 -7.315 -5.972 1.00 0.00 C ATOM 343 CG1 ILE A 26 -2.861 -7.505 -7.426 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.394 -8.298 -5.617 1.00 0.00 C ATOM 345 CD1 ILE A 26 -2.156 -8.843 -7.562 1.00 0.00 C ATOM 0 H ILE A 26 -4.184 -5.178 -7.719 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.339 -5.829 -4.852 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.424 -7.499 -5.321 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.735 -7.471 -8.077 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.200 -6.697 -7.738 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.036 -9.319 -5.752 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.691 -8.152 -4.578 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.252 -8.125 -6.267 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.853 -8.991 -8.598 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.275 -8.857 -6.920 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.834 -9.643 -7.265 1.00 0.00 H new ATOM 357 N PRO A 27 -2.842 -3.718 -5.302 1.00 0.00 N ATOM 358 CA PRO A 27 -1.793 -2.665 -5.181 1.00 0.00 C ATOM 359 C PRO A 27 -0.780 -2.973 -4.086 1.00 0.00 C ATOM 360 O PRO A 27 -1.060 -3.740 -3.163 1.00 0.00 O ATOM 361 CB PRO A 27 -2.571 -1.391 -4.849 1.00 0.00 C ATOM 362 CG PRO A 27 -4.007 -1.707 -5.131 1.00 0.00 C ATOM 363 CD PRO A 27 -4.157 -3.195 -4.910 1.00 0.00 C ATOM 0 HA PRO A 27 -1.207 -2.584 -6.097 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.430 -1.107 -3.806 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.228 -0.553 -5.456 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.667 -1.146 -4.470 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.273 -1.435 -6.153 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.391 -3.428 -3.871 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.957 -3.615 -5.519 1.00 0.00 H new ATOM 371 N TYR A 28 0.398 -2.364 -4.197 1.00 0.00 N ATOM 372 CA TYR A 28 1.460 -2.571 -3.214 1.00 0.00 C ATOM 373 C TYR A 28 1.977 -1.240 -2.696 1.00 0.00 C ATOM 374 O TYR A 28 2.423 -0.394 -3.471 1.00 0.00 O ATOM 375 CB TYR A 28 2.602 -3.372 -3.835 1.00 0.00 C ATOM 376 CG TYR A 28 2.377 -4.842 -3.569 1.00 0.00 C ATOM 377 CD1 TYR A 28 1.316 -5.513 -4.185 1.00 0.00 C ATOM 378 CD2 TYR A 28 3.231 -5.530 -2.704 1.00 0.00 C ATOM 379 CE1 TYR A 28 1.117 -6.877 -3.940 1.00 0.00 C ATOM 380 CE2 TYR A 28 3.033 -6.889 -2.458 1.00 0.00 C ATOM 381 CZ TYR A 28 1.976 -7.567 -3.074 1.00 0.00 C ATOM 382 OH TYR A 28 1.785 -8.915 -2.834 1.00 0.00 O ATOM 0 H TYR A 28 0.641 -1.726 -4.954 1.00 0.00 H new ATOM 0 HA TYR A 28 1.049 -3.132 -2.375 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.651 -3.187 -4.908 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.556 -3.055 -3.413 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.651 -4.980 -4.849 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.046 -5.009 -2.225 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.301 -7.398 -4.419 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.697 -7.418 -1.791 1.00 0.00 H new ATOM 0 HH TYR A 28 2.470 -9.237 -2.211 1.00 0.00 H new ATOM 392 N CYS A 29 1.921 -1.061 -1.379 1.00 0.00 N ATOM 393 CA CYS A 29 2.376 0.183 -0.773 1.00 0.00 C ATOM 394 C CYS A 29 3.802 0.512 -1.204 1.00 0.00 C ATOM 395 O CYS A 29 4.762 0.040 -0.602 1.00 0.00 O ATOM 396 CB CYS A 29 2.297 0.079 0.752 1.00 0.00 C ATOM 397 SG CYS A 29 0.731 0.788 1.320 1.00 0.00 S ATOM 0 H CYS A 29 1.569 -1.754 -0.719 1.00 0.00 H new ATOM 0 HA CYS A 29 1.725 0.989 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.371 -0.964 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.135 0.607 1.208 1.00 0.00 H new ATOM 402 N GLU A 30 3.935 1.327 -2.252 1.00 0.00 N ATOM 403 CA GLU A 30 5.241 1.713 -2.747 1.00 0.00 C ATOM 404 C GLU A 30 5.584 3.137 -2.306 1.00 0.00 C ATOM 405 O GLU A 30 4.729 4.022 -2.325 1.00 0.00 O ATOM 406 CB GLU A 30 5.242 1.617 -4.271 1.00 0.00 C ATOM 407 CG GLU A 30 6.599 2.045 -4.789 1.00 0.00 C ATOM 408 CD GLU A 30 6.697 1.808 -6.291 1.00 0.00 C ATOM 409 OE1 GLU A 30 5.735 1.321 -6.862 1.00 0.00 O ATOM 410 OE2 GLU A 30 7.737 2.116 -6.850 1.00 0.00 O ATOM 0 H GLU A 30 3.151 1.727 -2.768 1.00 0.00 H new ATOM 0 HA GLU A 30 5.995 1.042 -2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.024 0.596 -4.584 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.461 2.253 -4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.762 3.100 -4.570 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.383 1.488 -4.275 1.00 0.00 H new ATOM 417 N LYS A 31 6.837 3.353 -1.910 1.00 0.00 N ATOM 418 CA LYS A 31 7.274 4.661 -1.475 1.00 0.00 C ATOM 419 C LYS A 31 7.185 5.647 -2.632 1.00 0.00 C ATOM 420 O LYS A 31 7.661 5.369 -3.732 1.00 0.00 O ATOM 421 CB LYS A 31 8.716 4.566 -0.977 1.00 0.00 C ATOM 422 CG LYS A 31 9.166 5.925 -0.461 1.00 0.00 C ATOM 423 CD LYS A 31 10.600 5.828 0.061 1.00 0.00 C ATOM 424 CE LYS A 31 11.033 7.200 0.559 1.00 0.00 C ATOM 425 NZ LYS A 31 12.430 7.128 1.082 1.00 0.00 N ATOM 0 H LYS A 31 7.560 2.634 -1.884 1.00 0.00 H new ATOM 0 HA LYS A 31 6.633 5.012 -0.666 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.790 3.822 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.370 4.237 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.108 6.665 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.501 6.261 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.660 5.097 0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.267 5.485 -0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.975 7.927 -0.251 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.358 7.543 1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.722 8.067 1.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.472 6.447 1.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.070 6.820 0.322 1.00 0.00 H new ATOM 439 N TYR A 32 6.566 6.795 -2.373 1.00 0.00 N ATOM 440 CA TYR A 32 6.411 7.818 -3.398 1.00 0.00 C ATOM 441 C TYR A 32 7.115 9.104 -2.972 1.00 0.00 C ATOM 442 O TYR A 32 6.786 9.691 -1.941 1.00 0.00 O ATOM 443 CB TYR A 32 4.927 8.102 -3.621 1.00 0.00 C ATOM 444 CG TYR A 32 4.749 8.841 -4.923 1.00 0.00 C ATOM 445 CD1 TYR A 32 4.469 8.124 -6.091 1.00 0.00 C ATOM 446 CD2 TYR A 32 4.869 10.235 -4.967 1.00 0.00 C ATOM 447 CE1 TYR A 32 4.309 8.799 -7.306 1.00 0.00 C ATOM 448 CE2 TYR A 32 4.708 10.912 -6.183 1.00 0.00 C ATOM 449 CZ TYR A 32 4.427 10.194 -7.353 1.00 0.00 C ATOM 450 OH TYR A 32 4.269 10.861 -8.550 1.00 0.00 O ATOM 0 H TYR A 32 6.166 7.038 -1.467 1.00 0.00 H new ATOM 0 HA TYR A 32 6.858 7.457 -4.324 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.366 7.168 -3.641 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.531 8.695 -2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.376 7.049 -6.055 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.085 10.788 -4.065 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.095 8.245 -8.208 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.800 11.987 -6.219 1.00 0.00 H new ATOM 0 HH TYR A 32 4.382 11.824 -8.405 1.00 0.00 H new ATOM 460 N ARG A 33 8.083 9.535 -3.773 1.00 0.00 N ATOM 461 CA ARG A 33 8.827 10.753 -3.471 1.00 0.00 C ATOM 462 C ARG A 33 7.943 11.981 -3.669 1.00 0.00 C ATOM 463 O ARG A 33 7.364 12.102 -4.736 1.00 0.00 O ATOM 464 CB ARG A 33 10.054 10.854 -4.379 1.00 0.00 C ATOM 465 CG ARG A 33 11.049 9.750 -4.019 1.00 0.00 C ATOM 466 CD ARG A 33 12.180 9.725 -5.048 1.00 0.00 C ATOM 467 NE ARG A 33 11.675 9.278 -6.342 1.00 0.00 N ATOM 468 CZ ARG A 33 12.454 9.270 -7.418 1.00 0.00 C ATOM 469 NH1 ARG A 33 11.983 8.857 -8.562 1.00 0.00 N ATOM 470 NH2 ARG A 33 13.692 9.674 -7.331 1.00 0.00 N ATOM 0 H ARG A 33 8.370 9.063 -4.631 1.00 0.00 H new ATOM 0 HA ARG A 33 9.148 10.713 -2.430 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.755 10.762 -5.423 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.523 11.831 -4.267 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.454 9.922 -3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.544 8.784 -3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.616 10.719 -5.144 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.974 9.059 -4.710 1.00 0.00 H new ATOM 0 HE ARG A 33 10.707 8.966 -6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.016 8.540 -8.631 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.582 8.851 -9.388 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.062 9.996 -6.437 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.290 9.668 -8.157 1.00 0.00 H new TER 484 ARG A 33