USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 ALA N :NH3+ -140:sc= -0.32 (180deg=-2.12!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 16 GLN : amide:sc=-0.00575 K(o=-0.0058,f=-0.64) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 94:sc= 0.283 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00544 X(o=-0.0054,f=-0.26) USER MOD Single : A 30 MET CE :methyl -177:sc= 0 (180deg=-0.0116) USER MOD Single : A 32 THR OG1 : rot 2:sc= 0.736 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.308 24.610 17.981 1.00 0.00 N ATOM 2 CA ALA A 1 4.958 23.677 17.039 1.00 0.00 C ATOM 3 C ALA A 1 3.934 22.761 16.359 1.00 0.00 C ATOM 4 O ALA A 1 3.840 22.852 15.139 1.00 0.00 O ATOM 5 CB ALA A 1 6.127 22.913 17.687 1.00 0.00 C ATOM 0 H1 ALA A 1 4.756 25.546 17.908 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.298 24.691 17.748 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.412 24.252 18.952 1.00 0.00 H new ATOM 0 HA ALA A 1 5.408 24.273 16.245 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.572 22.240 16.954 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.879 23.623 18.032 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.759 22.335 18.534 1.00 0.00 H new ATOM 13 N PRO A 2 3.164 21.928 17.089 1.00 0.00 N ATOM 14 CA PRO A 2 2.169 21.040 16.480 1.00 0.00 C ATOM 15 C PRO A 2 0.911 21.774 16.014 1.00 0.00 C ATOM 16 O PRO A 2 0.311 21.397 15.013 1.00 0.00 O ATOM 17 CB PRO A 2 1.833 20.003 17.551 1.00 0.00 C ATOM 18 CG PRO A 2 2.176 20.672 18.883 1.00 0.00 C ATOM 19 CD PRO A 2 3.167 21.782 18.539 1.00 0.00 C ATOM 0 HA PRO A 2 2.574 20.586 15.576 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.780 19.723 17.511 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.411 19.090 17.409 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.283 21.077 19.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.614 19.957 19.580 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.880 22.717 19.020 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.165 21.532 18.898 1.00 0.00 H new ATOM 27 N LEU A 3 0.490 22.822 16.747 1.00 0.00 N ATOM 28 CA LEU A 3 -0.621 23.683 16.378 1.00 0.00 C ATOM 29 C LEU A 3 -0.320 24.378 15.046 1.00 0.00 C ATOM 30 O LEU A 3 0.594 25.205 14.968 1.00 0.00 O ATOM 31 CB LEU A 3 -0.901 24.669 17.528 1.00 0.00 C ATOM 32 CG LEU A 3 -2.259 25.407 17.413 1.00 0.00 C ATOM 33 CD1 LEU A 3 -2.684 25.884 18.799 1.00 0.00 C ATOM 34 CD2 LEU A 3 -2.206 26.602 16.450 1.00 0.00 C ATOM 0 H LEU A 3 0.930 23.089 17.628 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.529 23.099 16.225 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.874 24.126 18.473 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.100 25.408 17.562 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.984 24.702 17.006 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.639 26.405 18.728 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.787 25.026 19.463 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.930 26.563 19.197 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.185 27.080 16.409 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.465 27.320 16.802 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.930 26.255 15.454 1.00 0.00 H new ATOM 46 N GLU A 4 -1.086 24.023 14.009 1.00 0.00 N ATOM 47 CA GLU A 4 -0.983 24.604 12.671 1.00 0.00 C ATOM 48 C GLU A 4 -2.236 25.432 12.327 1.00 0.00 C ATOM 49 O GLU A 4 -3.330 25.153 12.837 1.00 0.00 O ATOM 50 CB GLU A 4 -0.712 23.512 11.608 1.00 0.00 C ATOM 51 CG GLU A 4 0.776 23.484 11.214 1.00 0.00 C ATOM 52 CD GLU A 4 1.055 22.922 9.806 1.00 0.00 C ATOM 53 OE1 GLU A 4 1.035 23.747 8.863 1.00 0.00 O ATOM 54 OE2 GLU A 4 1.376 21.717 9.698 1.00 0.00 O ATOM 0 H GLU A 4 -1.810 23.308 14.081 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.131 25.284 12.665 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.007 22.538 11.998 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.322 23.700 10.725 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.173 24.497 11.272 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.321 22.886 11.944 1.00 0.00 H new ATOM 61 N PRO A 5 -2.108 26.447 11.446 1.00 0.00 N ATOM 62 CA PRO A 5 -3.203 27.317 11.019 1.00 0.00 C ATOM 63 C PRO A 5 -4.149 26.622 10.022 1.00 0.00 C ATOM 64 O PRO A 5 -4.426 27.162 8.955 1.00 0.00 O ATOM 65 CB PRO A 5 -2.514 28.575 10.463 1.00 0.00 C ATOM 66 CG PRO A 5 -1.142 28.106 9.995 1.00 0.00 C ATOM 67 CD PRO A 5 -0.854 26.847 10.809 1.00 0.00 C ATOM 0 HA PRO A 5 -3.870 27.579 11.840 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.085 29.005 9.640 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.427 29.347 11.228 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.141 27.893 8.926 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.384 28.870 10.168 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.478 26.051 10.166 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.087 27.041 11.558 1.00 0.00 H new ATOM 75 N VAL A 6 -4.686 25.451 10.411 1.00 0.00 N ATOM 76 CA VAL A 6 -5.519 24.534 9.604 1.00 0.00 C ATOM 77 C VAL A 6 -4.710 23.949 8.421 1.00 0.00 C ATOM 78 O VAL A 6 -3.713 24.510 7.988 1.00 0.00 O ATOM 79 CB VAL A 6 -6.847 25.231 9.201 1.00 0.00 C ATOM 80 CG1 VAL A 6 -7.730 24.458 8.210 1.00 0.00 C ATOM 81 CG2 VAL A 6 -7.698 25.537 10.448 1.00 0.00 C ATOM 0 H VAL A 6 -4.542 25.096 11.356 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.808 23.670 10.202 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.520 26.137 8.691 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.630 25.035 7.998 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.179 24.292 7.284 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.008 23.497 8.643 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.624 26.025 10.145 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.931 24.607 10.967 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.142 26.196 11.115 1.00 0.00 H new ATOM 91 N TYR A 7 -5.133 22.788 7.906 1.00 0.00 N ATOM 92 CA TYR A 7 -4.465 22.131 6.792 1.00 0.00 C ATOM 93 C TYR A 7 -5.485 21.728 5.715 1.00 0.00 C ATOM 94 O TYR A 7 -5.960 20.594 5.703 1.00 0.00 O ATOM 95 CB TYR A 7 -3.589 20.982 7.326 1.00 0.00 C ATOM 96 CG TYR A 7 -2.247 20.849 6.614 1.00 0.00 C ATOM 97 CD1 TYR A 7 -1.312 21.898 6.711 1.00 0.00 C ATOM 98 CD2 TYR A 7 -1.918 19.668 5.930 1.00 0.00 C ATOM 99 CE1 TYR A 7 -0.041 21.767 6.135 1.00 0.00 C ATOM 100 CE2 TYR A 7 -0.638 19.527 5.360 1.00 0.00 C ATOM 101 CZ TYR A 7 0.310 20.572 5.463 1.00 0.00 C ATOM 102 OH TYR A 7 1.561 20.414 4.953 1.00 0.00 O ATOM 0 H TYR A 7 -5.948 22.283 8.254 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.784 22.816 6.286 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.411 21.137 8.390 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.136 20.044 7.228 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.576 22.807 7.231 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.643 18.872 5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.670 22.577 6.204 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.379 18.616 4.841 1.00 0.00 H new ATOM 0 HH TYR A 7 1.631 19.535 4.526 1.00 0.00 H new ATOM 112 N PRO A 8 -5.858 22.650 4.796 1.00 0.00 N ATOM 113 CA PRO A 8 -6.786 22.347 3.706 1.00 0.00 C ATOM 114 C PRO A 8 -6.180 21.448 2.622 1.00 0.00 C ATOM 115 O PRO A 8 -6.884 20.998 1.720 1.00 0.00 O ATOM 116 CB PRO A 8 -7.208 23.708 3.141 1.00 0.00 C ATOM 117 CG PRO A 8 -6.082 24.671 3.514 1.00 0.00 C ATOM 118 CD PRO A 8 -5.343 24.010 4.678 1.00 0.00 C ATOM 0 HA PRO A 8 -7.635 21.774 4.078 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.342 23.660 2.060 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.158 24.032 3.566 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.413 24.838 2.670 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.479 25.644 3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.268 24.001 4.496 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.505 24.565 5.602 1.00 0.00 H new ATOM 126 N GLY A 9 -4.871 21.192 2.700 1.00 0.00 N ATOM 127 CA GLY A 9 -4.106 20.324 1.809 1.00 0.00 C ATOM 128 C GLY A 9 -3.227 21.115 0.848 1.00 0.00 C ATOM 129 O GLY A 9 -2.074 20.744 0.653 1.00 0.00 O ATOM 0 H GLY A 9 -4.288 21.608 3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.482 19.656 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.792 19.697 1.239 1.00 0.00 H new ATOM 133 N ASP A 10 -3.739 22.208 0.274 1.00 0.00 N ATOM 134 CA ASP A 10 -3.030 23.034 -0.717 1.00 0.00 C ATOM 135 C ASP A 10 -2.772 22.266 -2.027 1.00 0.00 C ATOM 136 O ASP A 10 -1.741 21.627 -2.198 1.00 0.00 O ATOM 137 CB ASP A 10 -1.745 23.651 -0.116 1.00 0.00 C ATOM 138 CG ASP A 10 -1.230 24.806 -0.977 1.00 0.00 C ATOM 139 OD1 ASP A 10 -2.049 25.721 -1.217 1.00 0.00 O ATOM 140 OD2 ASP A 10 -0.059 24.750 -1.415 1.00 0.00 O ATOM 0 H ASP A 10 -4.675 22.553 0.487 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.681 23.867 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.948 24.009 0.893 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.975 22.884 -0.033 1.00 0.00 H new ATOM 145 N ASN A 11 -3.738 22.307 -2.958 1.00 0.00 N ATOM 146 CA ASN A 11 -3.685 21.623 -4.261 1.00 0.00 C ATOM 147 C ASN A 11 -3.271 20.137 -4.167 1.00 0.00 C ATOM 148 O ASN A 11 -2.343 19.697 -4.852 1.00 0.00 O ATOM 149 CB ASN A 11 -2.771 22.412 -5.220 1.00 0.00 C ATOM 150 CG ASN A 11 -3.244 23.839 -5.461 1.00 0.00 C ATOM 151 OD1 ASN A 11 -4.359 24.094 -5.887 1.00 0.00 O ATOM 152 ND2 ASN A 11 -2.374 24.800 -5.211 1.00 0.00 N ATOM 0 H ASN A 11 -4.602 22.832 -2.822 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.699 21.605 -4.659 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.761 22.435 -4.812 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.717 21.888 -6.174 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.629 25.774 -5.374 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.447 24.568 -4.855 1.00 0.00 H new ATOM 159 N ALA A 12 -4.001 19.367 -3.343 1.00 0.00 N ATOM 160 CA ALA A 12 -3.714 17.973 -2.996 1.00 0.00 C ATOM 161 C ALA A 12 -2.338 17.826 -2.314 1.00 0.00 C ATOM 162 O ALA A 12 -1.313 17.633 -2.980 1.00 0.00 O ATOM 163 CB ALA A 12 -3.898 17.062 -4.231 1.00 0.00 C ATOM 0 H ALA A 12 -4.841 19.717 -2.883 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.437 17.639 -2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.681 16.030 -3.957 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.926 17.135 -4.587 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.217 17.378 -5.021 1.00 0.00 H new ATOM 169 N THR A 13 -2.306 17.915 -0.974 1.00 0.00 N ATOM 170 CA THR A 13 -1.055 17.871 -0.190 1.00 0.00 C ATOM 171 C THR A 13 -0.170 16.697 -0.586 1.00 0.00 C ATOM 172 O THR A 13 -0.654 15.560 -0.700 1.00 0.00 O ATOM 173 CB THR A 13 -1.296 17.844 1.336 1.00 0.00 C ATOM 174 OG1 THR A 13 -0.085 17.595 2.025 1.00 0.00 O ATOM 175 CG2 THR A 13 -2.260 16.778 1.818 1.00 0.00 C ATOM 0 H THR A 13 -3.144 18.019 -0.402 1.00 0.00 H new ATOM 0 HA THR A 13 -0.539 18.800 -0.431 1.00 0.00 H new ATOM 0 HB THR A 13 -1.724 18.825 1.544 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.254 17.583 2.990 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.361 16.842 2.901 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.234 16.931 1.353 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.879 15.793 1.547 1.00 0.00 H new ATOM 183 N PRO A 14 1.155 16.924 -0.724 1.00 0.00 N ATOM 184 CA PRO A 14 2.087 15.860 -1.085 1.00 0.00 C ATOM 185 C PRO A 14 2.157 14.768 -0.005 1.00 0.00 C ATOM 186 O PRO A 14 2.603 13.660 -0.301 1.00 0.00 O ATOM 187 CB PRO A 14 3.424 16.555 -1.352 1.00 0.00 C ATOM 188 CG PRO A 14 3.351 17.897 -0.621 1.00 0.00 C ATOM 189 CD PRO A 14 1.863 18.163 -0.410 1.00 0.00 C ATOM 0 HA PRO A 14 1.765 15.318 -1.974 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.257 15.955 -0.985 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.582 16.700 -2.421 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.881 17.856 0.330 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.812 18.690 -1.209 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.668 18.468 0.618 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.522 18.975 -1.053 1.00 0.00 H new ATOM 197 N GLU A 15 1.654 15.025 1.209 1.00 0.00 N ATOM 198 CA GLU A 15 1.596 14.054 2.307 1.00 0.00 C ATOM 199 C GLU A 15 0.337 13.160 2.280 1.00 0.00 C ATOM 200 O GLU A 15 0.309 12.123 2.944 1.00 0.00 O ATOM 201 CB GLU A 15 1.704 14.802 3.661 1.00 0.00 C ATOM 202 CG GLU A 15 2.889 14.304 4.508 1.00 0.00 C ATOM 203 CD GLU A 15 2.792 14.736 5.984 1.00 0.00 C ATOM 204 OE1 GLU A 15 1.786 14.371 6.629 1.00 0.00 O ATOM 205 OE2 GLU A 15 3.739 15.402 6.470 1.00 0.00 O ATOM 0 H GLU A 15 1.267 15.935 1.460 1.00 0.00 H new ATOM 0 HA GLU A 15 2.441 13.377 2.179 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.816 15.870 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.778 14.671 4.222 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.936 13.216 4.455 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.818 14.684 4.083 1.00 0.00 H new ATOM 212 N GLN A 16 -0.671 13.512 1.474 1.00 0.00 N ATOM 213 CA GLN A 16 -1.884 12.720 1.258 1.00 0.00 C ATOM 214 C GLN A 16 -1.822 11.972 -0.073 1.00 0.00 C ATOM 215 O GLN A 16 -2.257 10.825 -0.171 1.00 0.00 O ATOM 216 CB GLN A 16 -3.116 13.653 1.317 1.00 0.00 C ATOM 217 CG GLN A 16 -4.484 12.965 1.299 1.00 0.00 C ATOM 218 CD GLN A 16 -4.806 12.320 2.642 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.216 11.331 3.048 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.748 12.870 3.385 1.00 0.00 N ATOM 0 H GLN A 16 -0.664 14.381 0.939 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.967 11.969 2.044 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.047 14.255 2.223 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.067 14.340 0.472 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.255 13.694 1.051 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.500 12.206 0.517 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.244 13.696 3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.980 12.469 4.294 1.00 0.00 H new ATOM 229 N MET A 17 -1.216 12.581 -1.101 1.00 0.00 N ATOM 230 CA MET A 17 -1.055 11.980 -2.420 1.00 0.00 C ATOM 231 C MET A 17 -0.079 10.792 -2.373 1.00 0.00 C ATOM 232 O MET A 17 -0.393 9.732 -2.919 1.00 0.00 O ATOM 233 CB MET A 17 -0.578 13.057 -3.410 1.00 0.00 C ATOM 234 CG MET A 17 -1.675 13.500 -4.386 1.00 0.00 C ATOM 235 SD MET A 17 -1.674 12.698 -6.017 1.00 0.00 S ATOM 236 CE MET A 17 -2.857 11.345 -5.792 1.00 0.00 C ATOM 0 H MET A 17 -0.820 13.519 -1.033 1.00 0.00 H new ATOM 0 HA MET A 17 -2.015 11.589 -2.756 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.223 13.924 -2.853 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.271 12.673 -3.976 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.643 13.321 -3.917 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.587 14.576 -4.534 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.944 10.780 -6.720 1.00 0.00 H new ATOM 0 HE2 MET A 17 -2.509 10.686 -4.997 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.831 11.754 -5.523 1.00 0.00 H new ATOM 245 N ALA A 18 1.040 10.932 -1.644 1.00 0.00 N ATOM 246 CA ALA A 18 1.964 9.809 -1.447 1.00 0.00 C ATOM 247 C ALA A 18 1.312 8.663 -0.654 1.00 0.00 C ATOM 248 O ALA A 18 1.706 7.501 -0.792 1.00 0.00 O ATOM 249 CB ALA A 18 3.252 10.297 -0.765 1.00 0.00 C ATOM 0 H ALA A 18 1.322 11.800 -1.188 1.00 0.00 H new ATOM 0 HA ALA A 18 2.220 9.407 -2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.930 9.455 -0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.732 11.049 -1.391 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.008 10.733 0.204 1.00 0.00 H new ATOM 255 N ARG A 19 0.281 8.996 0.144 1.00 0.00 N ATOM 256 CA ARG A 19 -0.481 8.035 0.937 1.00 0.00 C ATOM 257 C ARG A 19 -1.523 7.308 0.105 1.00 0.00 C ATOM 258 O ARG A 19 -1.571 6.089 0.185 1.00 0.00 O ATOM 259 CB ARG A 19 -1.151 8.728 2.129 1.00 0.00 C ATOM 260 CG ARG A 19 -1.071 7.883 3.414 1.00 0.00 C ATOM 261 CD ARG A 19 -0.372 8.699 4.506 1.00 0.00 C ATOM 262 NE ARG A 19 -0.530 8.098 5.843 1.00 0.00 N ATOM 263 CZ ARG A 19 -0.428 8.751 6.989 1.00 0.00 C ATOM 264 NH1 ARG A 19 -0.155 10.036 7.032 1.00 0.00 N ATOM 265 NH2 ARG A 19 -0.634 8.136 8.132 1.00 0.00 N ATOM 0 H ARG A 19 -0.045 9.956 0.252 1.00 0.00 H new ATOM 0 HA ARG A 19 0.227 7.292 1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.674 9.693 2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.196 8.926 1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.071 7.598 3.740 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.522 6.960 3.224 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.689 8.782 4.271 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.777 9.711 4.515 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.734 7.100 5.888 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.015 10.557 6.166 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.083 10.512 7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.875 7.145 8.142 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.553 8.650 9.009 1.00 0.00 H new ATOM 279 N TYR A 20 -2.303 8.015 -0.718 1.00 0.00 N ATOM 280 CA TYR A 20 -3.274 7.448 -1.652 1.00 0.00 C ATOM 281 C TYR A 20 -2.639 6.330 -2.498 1.00 0.00 C ATOM 282 O TYR A 20 -3.174 5.222 -2.571 1.00 0.00 O ATOM 283 CB TYR A 20 -3.816 8.581 -2.542 1.00 0.00 C ATOM 284 CG TYR A 20 -5.195 9.080 -2.180 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.324 8.291 -2.476 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.357 10.349 -1.599 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.617 8.771 -2.198 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.646 10.834 -1.313 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.779 10.048 -1.622 1.00 0.00 C ATOM 290 OH TYR A 20 -9.025 10.535 -1.406 1.00 0.00 O ATOM 0 H TYR A 20 -2.273 9.034 -0.752 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.097 6.997 -1.097 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.121 9.419 -2.499 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.832 8.234 -3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.196 7.314 -2.918 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.491 10.953 -1.372 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.481 8.164 -2.425 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.770 11.806 -0.858 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.963 11.426 -1.002 1.00 0.00 H new ATOM 300 N TYR A 21 -1.469 6.611 -3.081 1.00 0.00 N ATOM 301 CA TYR A 21 -0.700 5.641 -3.856 1.00 0.00 C ATOM 302 C TYR A 21 -0.159 4.495 -2.983 1.00 0.00 C ATOM 303 O TYR A 21 -0.270 3.321 -3.338 1.00 0.00 O ATOM 304 CB TYR A 21 0.439 6.392 -4.562 1.00 0.00 C ATOM 305 CG TYR A 21 1.144 5.586 -5.634 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.938 4.475 -5.288 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.990 5.945 -6.987 1.00 0.00 C ATOM 308 CE1 TYR A 21 2.542 3.691 -6.291 1.00 0.00 C ATOM 309 CE2 TYR A 21 1.614 5.183 -7.993 1.00 0.00 C ATOM 310 CZ TYR A 21 2.374 4.046 -7.645 1.00 0.00 C ATOM 311 OH TYR A 21 2.958 3.295 -8.618 1.00 0.00 O ATOM 0 H TYR A 21 -1.028 7.529 -3.025 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.353 5.171 -4.591 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.037 7.300 -5.012 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.171 6.703 -3.817 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.085 4.223 -4.248 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.393 6.805 -7.253 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.129 2.825 -6.025 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.511 5.468 -9.030 1.00 0.00 H new ATOM 0 HH TYR A 21 2.744 3.674 -9.496 1.00 0.00 H new ATOM 321 N SER A 22 0.452 4.815 -1.838 1.00 0.00 N ATOM 322 CA SER A 22 1.016 3.807 -0.932 1.00 0.00 C ATOM 323 C SER A 22 -0.059 2.872 -0.371 1.00 0.00 C ATOM 324 O SER A 22 0.158 1.662 -0.273 1.00 0.00 O ATOM 325 CB SER A 22 1.790 4.488 0.197 1.00 0.00 C ATOM 326 OG SER A 22 3.045 4.901 -0.305 1.00 0.00 O ATOM 0 H SER A 22 0.570 5.775 -1.513 1.00 0.00 H new ATOM 0 HA SER A 22 1.703 3.189 -1.510 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.233 5.345 0.575 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.924 3.801 1.033 1.00 0.00 H new ATOM 0 HG SER A 22 2.987 5.833 -0.604 1.00 0.00 H new ATOM 332 N ALA A 23 -1.237 3.417 -0.070 1.00 0.00 N ATOM 333 CA ALA A 23 -2.415 2.675 0.324 1.00 0.00 C ATOM 334 C ALA A 23 -2.889 1.769 -0.806 1.00 0.00 C ATOM 335 O ALA A 23 -3.156 0.610 -0.531 1.00 0.00 O ATOM 336 CB ALA A 23 -3.530 3.642 0.757 1.00 0.00 C ATOM 0 H ALA A 23 -1.394 4.424 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.158 2.041 1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.412 3.072 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.186 4.240 1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.784 4.300 -0.074 1.00 0.00 H new ATOM 342 N LEU A 24 -2.908 2.231 -2.068 1.00 0.00 N ATOM 343 CA LEU A 24 -3.204 1.398 -3.231 1.00 0.00 C ATOM 344 C LEU A 24 -2.252 0.195 -3.284 1.00 0.00 C ATOM 345 O LEU A 24 -2.718 -0.937 -3.420 1.00 0.00 O ATOM 346 CB LEU A 24 -3.185 2.295 -4.492 1.00 0.00 C ATOM 347 CG LEU A 24 -2.878 1.581 -5.822 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.094 0.781 -6.295 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.477 2.571 -6.915 1.00 0.00 C ATOM 0 H LEU A 24 -2.715 3.204 -2.305 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.201 0.961 -3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.155 2.785 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.444 3.080 -4.344 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.041 0.907 -5.638 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.859 0.283 -7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.353 0.034 -5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.938 1.455 -6.442 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.268 2.029 -7.838 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.291 3.276 -7.084 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.585 3.115 -6.604 1.00 0.00 H new ATOM 361 N ARG A 25 -0.938 0.414 -3.127 1.00 0.00 N ATOM 362 CA ARG A 25 0.053 -0.675 -3.115 1.00 0.00 C ATOM 363 C ARG A 25 -0.260 -1.702 -2.024 1.00 0.00 C ATOM 364 O ARG A 25 -0.373 -2.893 -2.307 1.00 0.00 O ATOM 365 CB ARG A 25 1.475 -0.108 -2.955 1.00 0.00 C ATOM 366 CG ARG A 25 2.564 -1.124 -3.345 1.00 0.00 C ATOM 367 CD ARG A 25 2.650 -1.312 -4.867 1.00 0.00 C ATOM 368 NE ARG A 25 4.042 -1.209 -5.344 1.00 0.00 N ATOM 369 CZ ARG A 25 4.507 -1.553 -6.540 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.716 -2.060 -7.456 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.776 -1.394 -6.836 1.00 0.00 N ATOM 0 H ARG A 25 -0.534 1.343 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.002 -1.193 -4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.578 0.785 -3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.625 0.201 -1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.528 -0.787 -2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.353 -2.083 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.242 -2.286 -5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.037 -0.560 -5.363 1.00 0.00 H new ATOM 0 HE ARG A 25 4.722 -0.833 -4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.725 -2.196 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.092 -2.318 -8.368 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.416 -1.003 -6.145 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.122 -1.662 -7.757 1.00 0.00 H new ATOM 385 N ARG A 26 -0.433 -1.229 -0.777 1.00 0.00 N ATOM 386 CA ARG A 26 -0.732 -2.083 0.375 1.00 0.00 C ATOM 387 C ARG A 26 -2.080 -2.792 0.227 1.00 0.00 C ATOM 388 O ARG A 26 -2.166 -3.979 0.523 1.00 0.00 O ATOM 389 CB ARG A 26 -0.670 -1.253 1.674 1.00 0.00 C ATOM 390 CG ARG A 26 -0.208 -2.128 2.850 1.00 0.00 C ATOM 391 CD ARG A 26 0.058 -1.297 4.113 1.00 0.00 C ATOM 392 NE ARG A 26 -1.146 -1.143 4.944 1.00 0.00 N ATOM 393 CZ ARG A 26 -1.378 -0.190 5.845 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.516 0.773 6.076 1.00 0.00 N ATOM 395 NH2 ARG A 26 -2.490 -0.179 6.535 1.00 0.00 N ATOM 0 H ARG A 26 -0.368 -0.238 -0.544 1.00 0.00 H new ATOM 0 HA ARG A 26 0.025 -2.865 0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.015 -0.415 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.652 -0.831 1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.968 -2.880 3.064 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.699 -2.663 2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.843 -1.773 4.700 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.427 -0.312 3.826 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.880 -1.839 4.817 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.362 0.806 5.558 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.725 1.488 6.773 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.190 -0.905 6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.656 0.556 7.222 1.00 0.00 H new ATOM 409 N TYR A 27 -3.104 -2.084 -0.260 1.00 0.00 N ATOM 410 CA TYR A 27 -4.449 -2.579 -0.531 1.00 0.00 C ATOM 411 C TYR A 27 -4.430 -3.709 -1.555 1.00 0.00 C ATOM 412 O TYR A 27 -4.958 -4.780 -1.273 1.00 0.00 O ATOM 413 CB TYR A 27 -5.322 -1.419 -1.013 1.00 0.00 C ATOM 414 CG TYR A 27 -6.772 -1.771 -1.290 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.557 -2.353 -0.275 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.339 -1.474 -2.545 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.899 -2.645 -0.515 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.702 -1.740 -2.777 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.486 -2.325 -1.758 1.00 0.00 C ATOM 420 OH TYR A 27 -10.798 -2.595 -1.975 1.00 0.00 O ATOM 0 H TYR A 27 -3.006 -1.094 -0.487 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.867 -2.989 0.389 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.294 -0.629 -0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.884 -1.010 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.120 -2.573 0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.730 -1.044 -3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.492 -3.118 0.254 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.147 -1.498 -3.731 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.045 -2.312 -2.880 1.00 0.00 H new ATOM 430 N ILE A 28 -3.765 -3.517 -2.704 1.00 0.00 N ATOM 431 CA ILE A 28 -3.557 -4.584 -3.692 1.00 0.00 C ATOM 432 C ILE A 28 -2.870 -5.786 -3.031 1.00 0.00 C ATOM 433 O ILE A 28 -3.362 -6.907 -3.154 1.00 0.00 O ATOM 434 CB ILE A 28 -2.755 -4.069 -4.913 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.603 -3.062 -5.721 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.354 -5.233 -5.837 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.770 -2.243 -6.712 1.00 0.00 C ATOM 0 H ILE A 28 -3.358 -2.621 -2.973 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.529 -4.909 -4.064 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.855 -3.581 -4.539 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.379 -3.601 -6.265 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.109 -2.385 -5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.792 -4.846 -6.687 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.735 -5.940 -5.284 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.251 -5.739 -6.195 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.420 -1.553 -7.250 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.011 -1.679 -6.170 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.286 -2.914 -7.422 1.00 0.00 H new ATOM 448 N ASN A 29 -1.772 -5.562 -2.296 1.00 0.00 N ATOM 449 CA ASN A 29 -1.067 -6.636 -1.604 1.00 0.00 C ATOM 450 C ASN A 29 -1.984 -7.393 -0.626 1.00 0.00 C ATOM 451 O ASN A 29 -1.949 -8.621 -0.560 1.00 0.00 O ATOM 452 CB ASN A 29 0.174 -6.059 -0.898 1.00 0.00 C ATOM 453 CG ASN A 29 1.411 -6.942 -1.053 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.747 -7.408 -2.129 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.150 -7.142 0.018 1.00 0.00 N ATOM 0 H ASN A 29 -1.356 -4.640 -2.169 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.743 -7.372 -2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.388 -5.069 -1.301 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.044 -5.931 0.162 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.008 -7.689 -0.049 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.864 -6.750 0.915 1.00 0.00 H new ATOM 462 N MET A 30 -2.843 -6.658 0.106 1.00 0.00 N ATOM 463 CA MET A 30 -3.843 -7.193 1.024 1.00 0.00 C ATOM 464 C MET A 30 -5.006 -7.911 0.312 1.00 0.00 C ATOM 465 O MET A 30 -5.551 -8.860 0.859 1.00 0.00 O ATOM 466 CB MET A 30 -4.416 -6.056 1.893 1.00 0.00 C ATOM 467 CG MET A 30 -4.971 -6.580 3.222 1.00 0.00 C ATOM 468 SD MET A 30 -6.570 -5.875 3.718 1.00 0.00 S ATOM 469 CE MET A 30 -6.164 -4.110 3.779 1.00 0.00 C ATOM 0 H MET A 30 -2.852 -5.639 0.066 1.00 0.00 H new ATOM 0 HA MET A 30 -3.331 -7.935 1.637 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.636 -5.320 2.090 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.207 -5.543 1.346 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.074 -7.663 3.154 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.243 -6.378 4.007 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.033 -3.548 4.122 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.334 -3.951 4.468 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.880 -3.767 2.784 1.00 0.00 H new ATOM 478 N LEU A 31 -5.350 -7.517 -0.918 1.00 0.00 N ATOM 479 CA LEU A 31 -6.299 -8.217 -1.776 1.00 0.00 C ATOM 480 C LEU A 31 -5.710 -9.514 -2.355 1.00 0.00 C ATOM 481 O LEU A 31 -6.461 -10.438 -2.665 1.00 0.00 O ATOM 482 CB LEU A 31 -6.717 -7.258 -2.900 1.00 0.00 C ATOM 483 CG LEU A 31 -7.753 -6.203 -2.472 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.866 -5.145 -3.568 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.125 -6.837 -2.241 1.00 0.00 C ATOM 0 H LEU A 31 -4.963 -6.679 -1.352 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.165 -8.514 -1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.830 -6.749 -3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.126 -7.840 -3.726 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.423 -5.752 -1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.598 -4.393 -3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.896 -4.669 -3.716 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.184 -5.617 -4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.835 -6.067 -1.940 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.468 -7.307 -3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.051 -7.589 -1.456 1.00 0.00 H new ATOM 497 N THR A 32 -4.382 -9.600 -2.459 1.00 0.00 N ATOM 498 CA THR A 32 -3.644 -10.793 -2.914 1.00 0.00 C ATOM 499 C THR A 32 -3.119 -11.659 -1.761 1.00 0.00 C ATOM 500 O THR A 32 -2.640 -12.763 -2.004 1.00 0.00 O ATOM 501 CB THR A 32 -2.504 -10.396 -3.860 1.00 0.00 C ATOM 502 OG1 THR A 32 -1.589 -9.520 -3.237 1.00 0.00 O ATOM 503 CG2 THR A 32 -3.019 -9.720 -5.142 1.00 0.00 C ATOM 0 H THR A 32 -3.767 -8.821 -2.223 1.00 0.00 H new ATOM 0 HA THR A 32 -4.361 -11.410 -3.457 1.00 0.00 H new ATOM 0 HB THR A 32 -2.004 -11.328 -4.121 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.863 -9.367 -2.308 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.175 -9.458 -5.779 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.677 -10.406 -5.676 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.571 -8.817 -4.881 1.00 0.00 H new ATOM 511 N ARG A 33 -3.232 -11.185 -0.509 1.00 0.00 N ATOM 512 CA ARG A 33 -2.963 -11.940 0.725 1.00 0.00 C ATOM 513 C ARG A 33 -3.832 -13.207 0.843 1.00 0.00 C ATOM 514 O ARG A 33 -3.257 -14.277 1.063 1.00 0.00 O ATOM 515 CB ARG A 33 -3.161 -11.044 1.969 1.00 0.00 C ATOM 516 CG ARG A 33 -1.882 -10.641 2.716 1.00 0.00 C ATOM 517 CD ARG A 33 -2.030 -10.783 4.244 1.00 0.00 C ATOM 518 NE ARG A 33 -1.161 -11.853 4.766 1.00 0.00 N ATOM 519 CZ ARG A 33 -0.816 -12.052 6.031 1.00 0.00 C ATOM 520 NH1 ARG A 33 -1.272 -11.292 6.999 1.00 0.00 N ATOM 521 NH2 ARG A 33 0.012 -13.031 6.333 1.00 0.00 N ATOM 0 H ARG A 33 -3.525 -10.226 -0.322 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.923 -12.262 0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.679 -10.136 1.660 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.817 -11.564 2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.053 -11.261 2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.630 -9.609 2.472 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.778 -9.838 4.726 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.069 -11.000 4.493 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.785 -12.510 4.082 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.909 -10.524 6.787 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.989 -11.469 7.963 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.384 -13.630 5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.282 -13.190 7.304 1.00 0.00 H new ATOM 535 N PRO A 34 -5.183 -13.134 0.758 1.00 0.00 N ATOM 536 CA PRO A 34 -6.043 -14.302 0.884 1.00 0.00 C ATOM 537 C PRO A 34 -6.012 -15.155 -0.389 1.00 0.00 C ATOM 538 O PRO A 34 -6.918 -15.098 -1.215 1.00 0.00 O ATOM 539 CB PRO A 34 -7.442 -13.748 1.227 1.00 0.00 C ATOM 540 CG PRO A 34 -7.450 -12.321 0.683 1.00 0.00 C ATOM 541 CD PRO A 34 -5.982 -11.922 0.612 1.00 0.00 C ATOM 0 HA PRO A 34 -5.710 -14.983 1.667 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.227 -14.349 0.768 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.618 -13.761 2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.920 -12.275 -0.299 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.010 -11.652 1.336 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.764 -11.433 -0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.741 -11.209 1.400 1.00 0.00 H new ATOM 549 N ARG A 35 -4.941 -15.958 -0.551 1.00 0.00 N ATOM 550 CA ARG A 35 -4.686 -16.826 -1.710 1.00 0.00 C ATOM 551 C ARG A 35 -3.557 -17.809 -1.402 1.00 0.00 C ATOM 552 O ARG A 35 -2.381 -17.536 -1.644 1.00 0.00 O ATOM 553 CB ARG A 35 -4.421 -15.956 -2.963 1.00 0.00 C ATOM 554 CG ARG A 35 -5.576 -16.051 -3.971 1.00 0.00 C ATOM 555 CD ARG A 35 -5.450 -17.269 -4.896 1.00 0.00 C ATOM 556 NE ARG A 35 -5.131 -16.854 -6.272 1.00 0.00 N ATOM 557 CZ ARG A 35 -5.389 -17.532 -7.383 1.00 0.00 C ATOM 558 NH1 ARG A 35 -5.883 -18.749 -7.355 1.00 0.00 N ATOM 559 NH2 ARG A 35 -5.171 -16.974 -8.552 1.00 0.00 N ATOM 0 H ARG A 35 -4.204 -16.019 0.151 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.565 -17.434 -1.925 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.283 -14.917 -2.663 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.494 -16.276 -3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.521 -16.105 -3.431 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.604 -15.143 -4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.672 -17.935 -4.523 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.382 -17.834 -4.889 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.664 -15.954 -6.383 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.079 -19.199 -6.461 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.070 -19.244 -8.227 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.805 -16.023 -8.603 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.368 -17.491 -9.409 1.00 0.00 H new ATOM 573 N TYR A 36 -3.942 -18.962 -0.852 1.00 0.00 N ATOM 574 CA TYR A 36 -3.052 -20.086 -0.509 1.00 0.00 C ATOM 575 C TYR A 36 -3.521 -21.401 -1.156 1.00 0.00 C ATOM 576 O TYR A 36 -2.778 -22.052 -1.888 1.00 0.00 O ATOM 577 CB TYR A 36 -2.950 -20.218 1.028 1.00 0.00 C ATOM 578 CG TYR A 36 -1.620 -19.800 1.631 1.00 0.00 C ATOM 579 CD1 TYR A 36 -0.422 -20.376 1.151 1.00 0.00 C ATOM 580 CD2 TYR A 36 -1.578 -18.885 2.706 1.00 0.00 C ATOM 581 CE1 TYR A 36 0.813 -20.020 1.721 1.00 0.00 C ATOM 582 CE2 TYR A 36 -0.341 -18.547 3.297 1.00 0.00 C ATOM 583 CZ TYR A 36 0.854 -19.110 2.800 1.00 0.00 C ATOM 584 OH TYR A 36 2.062 -18.807 3.355 1.00 0.00 O ATOM 0 H TYR A 36 -4.918 -19.151 -0.622 1.00 0.00 H new ATOM 0 HA TYR A 36 -2.060 -19.877 -0.910 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.739 -19.618 1.480 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.143 -21.256 1.300 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.455 -21.092 0.343 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.492 -18.444 3.076 1.00 0.00 H new ATOM 0 HE1 TYR A 36 1.729 -20.442 1.334 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.309 -17.858 4.128 1.00 0.00 H new ATOM 0 HH TYR A 36 1.935 -18.167 4.086 1.00 0.00 H new HETATM 594 N NH2 A 37 -4.745 -21.841 -0.922 1.00 0.00 N TER 597 NH2 A 37