USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 HIS : no HE2:sc= 1.07 K(o=1.1,f=-3.3!) USER MOD Single : A 1 HIS N :NH3+ -111:sc= 0.11 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 116:sc= 1.25 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0203 USER MOD Single : A 8 SER OG : rot -45:sc= 0.203 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.215 K(o=-0.22,f=-0.94) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -171:sc= -0.0124 (180deg=-0.101) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.000235 X(o=-0.00024,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.561 -15.530 -3.991 1.00 0.00 N ATOM 2 CA HIS A 1 1.679 -14.470 -4.480 1.00 0.00 C ATOM 3 C HIS A 1 2.411 -13.704 -5.561 1.00 0.00 C ATOM 4 O HIS A 1 3.634 -13.673 -5.561 1.00 0.00 O ATOM 5 CB HIS A 1 1.301 -13.517 -3.320 1.00 0.00 C ATOM 6 CG HIS A 1 0.268 -12.480 -3.671 1.00 0.00 C ATOM 7 ND1 HIS A 1 0.558 -11.200 -4.104 1.00 0.00 N ATOM 8 CD2 HIS A 1 -1.080 -12.566 -3.653 1.00 0.00 C ATOM 9 CE1 HIS A 1 -0.599 -10.573 -4.332 1.00 0.00 C ATOM 10 NE2 HIS A 1 -1.625 -11.361 -4.073 1.00 0.00 N ATOM 0 H1 HIS A 1 2.186 -16.455 -4.281 1.00 0.00 H new ATOM 0 H2 HIS A 1 3.513 -15.402 -4.390 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.612 -15.488 -2.953 1.00 0.00 H new ATOM 0 HA HIS A 1 0.763 -14.902 -4.882 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.930 -14.112 -2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.202 -13.010 -2.975 1.00 0.00 H new ATOM 0 HD1 HIS A 1 1.490 -10.804 -4.228 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -1.646 -13.437 -3.358 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.684 -9.555 -4.682 1.00 0.00 H new ATOM 20 N GLY A 2 1.677 -13.106 -6.482 1.00 0.00 N ATOM 21 CA GLY A 2 2.287 -12.304 -7.508 1.00 0.00 C ATOM 22 C GLY A 2 2.690 -10.961 -6.962 1.00 0.00 C ATOM 23 O GLY A 2 1.852 -10.047 -6.872 1.00 0.00 O ATOM 0 H GLY A 2 0.660 -13.165 -6.534 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.162 -12.818 -7.907 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.590 -12.172 -8.336 1.00 0.00 H new ATOM 27 N GLU A 3 3.952 -10.876 -6.547 1.00 0.00 N ATOM 28 CA GLU A 3 4.566 -9.688 -5.953 1.00 0.00 C ATOM 29 C GLU A 3 4.130 -9.467 -4.520 1.00 0.00 C ATOM 30 O GLU A 3 3.135 -10.034 -4.035 1.00 0.00 O ATOM 31 CB GLU A 3 4.318 -8.396 -6.737 1.00 0.00 C ATOM 32 CG GLU A 3 4.937 -8.306 -8.100 1.00 0.00 C ATOM 33 CD GLU A 3 4.682 -6.955 -8.696 1.00 0.00 C ATOM 34 OE1 GLU A 3 5.328 -5.980 -8.269 1.00 0.00 O ATOM 35 OE2 GLU A 3 3.807 -6.830 -9.581 1.00 0.00 O ATOM 0 H GLU A 3 4.600 -11.661 -6.617 1.00 0.00 H new ATOM 0 HA GLU A 3 5.633 -9.906 -5.988 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.241 -8.264 -6.843 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.685 -7.560 -6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.010 -8.485 -8.033 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.525 -9.081 -8.747 1.00 0.00 H new ATOM 42 N GLY A 4 4.894 -8.664 -3.853 1.00 0.00 N ATOM 43 CA GLY A 4 4.594 -8.224 -2.537 1.00 0.00 C ATOM 44 C GLY A 4 4.922 -6.769 -2.449 1.00 0.00 C ATOM 45 O GLY A 4 5.214 -6.243 -1.377 1.00 0.00 O ATOM 0 H GLY A 4 5.767 -8.288 -4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.541 -8.391 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.171 -8.789 -1.806 1.00 0.00 H new ATOM 49 N THR A 5 4.880 -6.121 -3.599 1.00 0.00 N ATOM 50 CA THR A 5 5.224 -4.727 -3.728 1.00 0.00 C ATOM 51 C THR A 5 4.164 -3.852 -3.094 1.00 0.00 C ATOM 52 O THR A 5 4.451 -3.021 -2.246 1.00 0.00 O ATOM 53 CB THR A 5 5.332 -4.327 -5.231 1.00 0.00 C ATOM 54 OG1 THR A 5 6.307 -5.146 -5.914 1.00 0.00 O ATOM 55 CG2 THR A 5 5.683 -2.840 -5.388 1.00 0.00 C ATOM 0 H THR A 5 4.602 -6.559 -4.477 1.00 0.00 H new ATOM 0 HA THR A 5 6.181 -4.581 -3.227 1.00 0.00 H new ATOM 0 HB THR A 5 4.356 -4.496 -5.686 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.859 -5.685 -6.599 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.751 -2.592 -6.447 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.908 -2.232 -4.922 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.640 -2.639 -4.906 1.00 0.00 H new ATOM 63 N PHE A 6 2.954 -4.086 -3.478 1.00 0.00 N ATOM 64 CA PHE A 6 1.879 -3.219 -3.165 1.00 0.00 C ATOM 65 C PHE A 6 0.682 -4.023 -2.714 1.00 0.00 C ATOM 66 O PHE A 6 0.491 -5.150 -3.142 1.00 0.00 O ATOM 67 CB PHE A 6 1.561 -2.476 -4.454 1.00 0.00 C ATOM 68 CG PHE A 6 0.501 -1.447 -4.377 1.00 0.00 C ATOM 69 CD1 PHE A 6 0.821 -0.156 -4.057 1.00 0.00 C ATOM 70 CD2 PHE A 6 -0.810 -1.761 -4.667 1.00 0.00 C ATOM 71 CE1 PHE A 6 -0.135 0.812 -4.016 1.00 0.00 C ATOM 72 CE2 PHE A 6 -1.777 -0.799 -4.640 1.00 0.00 C ATOM 73 CZ PHE A 6 -1.444 0.500 -4.312 1.00 0.00 C ATOM 0 H PHE A 6 2.684 -4.901 -4.028 1.00 0.00 H new ATOM 0 HA PHE A 6 2.133 -2.531 -2.358 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.475 -1.999 -4.807 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.272 -3.208 -5.208 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.847 0.099 -3.834 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.074 -2.778 -4.918 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.132 1.824 -3.752 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.800 -1.053 -4.875 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.204 1.267 -4.288 1.00 0.00 H new ATOM 83 N THR A 7 -0.072 -3.485 -1.799 1.00 0.00 N ATOM 84 CA THR A 7 -1.305 -4.100 -1.374 1.00 0.00 C ATOM 85 C THR A 7 -2.363 -2.991 -1.086 1.00 0.00 C ATOM 86 O THR A 7 -3.438 -3.228 -0.516 1.00 0.00 O ATOM 87 CB THR A 7 -1.075 -4.992 -0.127 1.00 0.00 C ATOM 88 OG1 THR A 7 0.046 -5.872 -0.366 1.00 0.00 O ATOM 89 CG2 THR A 7 -2.286 -5.841 0.081 1.00 0.00 C ATOM 0 H THR A 7 0.147 -2.609 -1.325 1.00 0.00 H new ATOM 0 HA THR A 7 -1.678 -4.745 -2.170 1.00 0.00 H new ATOM 0 HB THR A 7 -0.883 -4.362 0.742 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.193 -6.435 0.422 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.140 -6.475 0.955 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.156 -5.203 0.237 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.448 -6.466 -0.797 1.00 0.00 H new ATOM 97 N SER A 8 -2.046 -1.794 -1.554 1.00 0.00 N ATOM 98 CA SER A 8 -2.865 -0.598 -1.368 1.00 0.00 C ATOM 99 C SER A 8 -2.956 -0.274 0.119 1.00 0.00 C ATOM 100 O SER A 8 -4.001 0.179 0.631 1.00 0.00 O ATOM 101 CB SER A 8 -4.263 -0.779 -2.017 1.00 0.00 C ATOM 102 OG SER A 8 -5.044 0.405 -1.916 1.00 0.00 O ATOM 0 H SER A 8 -1.194 -1.619 -2.086 1.00 0.00 H new ATOM 0 HA SER A 8 -2.397 0.248 -1.871 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.145 -1.050 -3.066 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.786 -1.603 -1.532 1.00 0.00 H new ATOM 0 HG SER A 8 -4.977 0.765 -1.007 1.00 0.00 H new ATOM 108 N ASP A 9 -1.833 -0.457 0.789 1.00 0.00 N ATOM 109 CA ASP A 9 -1.732 -0.235 2.217 1.00 0.00 C ATOM 110 C ASP A 9 -1.872 1.220 2.512 1.00 0.00 C ATOM 111 O ASP A 9 -1.047 2.036 2.066 1.00 0.00 O ATOM 112 CB ASP A 9 -0.408 -0.705 2.764 1.00 0.00 C ATOM 113 CG ASP A 9 -0.387 -0.635 4.258 1.00 0.00 C ATOM 114 OD1 ASP A 9 -1.106 -1.422 4.907 1.00 0.00 O ATOM 115 OD2 ASP A 9 0.301 0.227 4.801 1.00 0.00 O ATOM 0 H ASP A 9 -0.963 -0.765 0.355 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.530 -0.806 2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.221 -1.730 2.442 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.396 -0.091 2.357 1.00 0.00 H new ATOM 120 N CYS A 10 -2.874 1.551 3.268 1.00 0.00 N ATOM 121 CA CYS A 10 -3.175 2.921 3.558 1.00 0.00 C ATOM 122 C CYS A 10 -2.085 3.543 4.415 1.00 0.00 C ATOM 123 O CYS A 10 -1.770 4.738 4.272 1.00 0.00 O ATOM 124 CB CYS A 10 -4.528 3.044 4.231 1.00 0.00 C ATOM 125 SG CYS A 10 -5.150 4.737 4.266 1.00 0.00 S ATOM 0 H CYS A 10 -3.507 0.879 3.702 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.216 3.467 2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.245 2.410 3.709 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.455 2.669 5.252 1.00 0.00 H new ATOM 130 N SER A 11 -1.452 2.728 5.252 1.00 0.00 N ATOM 131 CA SER A 11 -0.389 3.206 6.086 1.00 0.00 C ATOM 132 C SER A 11 0.806 3.644 5.250 1.00 0.00 C ATOM 133 O SER A 11 1.522 4.566 5.622 1.00 0.00 O ATOM 134 CB SER A 11 -0.004 2.188 7.160 1.00 0.00 C ATOM 135 OG SER A 11 -1.122 1.889 8.001 1.00 0.00 O ATOM 0 H SER A 11 -1.666 1.737 5.361 1.00 0.00 H new ATOM 0 HA SER A 11 -0.754 4.086 6.616 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.357 1.274 6.688 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.815 2.580 7.762 1.00 0.00 H new ATOM 0 HG SER A 11 -0.855 1.235 8.680 1.00 0.00 H new ATOM 141 N LYS A 12 0.992 3.020 4.105 1.00 0.00 N ATOM 142 CA LYS A 12 2.050 3.408 3.219 1.00 0.00 C ATOM 143 C LYS A 12 1.659 4.616 2.396 1.00 0.00 C ATOM 144 O LYS A 12 2.477 5.482 2.149 1.00 0.00 O ATOM 145 CB LYS A 12 2.487 2.267 2.327 1.00 0.00 C ATOM 146 CG LYS A 12 3.035 1.111 3.122 1.00 0.00 C ATOM 147 CD LYS A 12 3.666 0.059 2.253 1.00 0.00 C ATOM 148 CE LYS A 12 4.946 0.562 1.594 1.00 0.00 C ATOM 149 NZ LYS A 12 5.673 -0.512 0.893 1.00 0.00 N ATOM 0 H LYS A 12 0.420 2.243 3.773 1.00 0.00 H new ATOM 0 HA LYS A 12 2.903 3.681 3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.640 1.928 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.247 2.621 1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.774 1.481 3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.231 0.661 3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.889 -0.823 2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.958 -0.250 1.484 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.701 1.354 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.594 1.002 2.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.535 -0.123 0.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.931 -1.257 1.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.066 -0.915 0.151 1.00 0.00 H new ATOM 163 N GLN A 13 0.389 4.719 2.021 1.00 0.00 N ATOM 164 CA GLN A 13 -0.049 5.827 1.207 1.00 0.00 C ATOM 165 C GLN A 13 -0.056 7.120 2.010 1.00 0.00 C ATOM 166 O GLN A 13 0.258 8.192 1.481 1.00 0.00 O ATOM 167 CB GLN A 13 -1.407 5.546 0.578 1.00 0.00 C ATOM 168 CG GLN A 13 -1.472 4.194 -0.131 1.00 0.00 C ATOM 169 CD GLN A 13 -0.309 3.940 -1.092 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.246 4.860 -1.713 1.00 0.00 O ATOM 171 NE2 GLN A 13 0.093 2.702 -1.176 1.00 0.00 N ATOM 0 H GLN A 13 -0.342 4.052 2.269 1.00 0.00 H new ATOM 0 HA GLN A 13 0.663 5.951 0.391 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.173 5.580 1.352 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.640 6.336 -0.136 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.490 3.403 0.618 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.409 4.130 -0.685 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.389 1.973 -0.650 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.889 2.463 -1.767 1.00 0.00 H new ATOM 180 N CYS A 14 -0.389 7.028 3.285 1.00 0.00 N ATOM 181 CA CYS A 14 -0.312 8.189 4.159 1.00 0.00 C ATOM 182 C CYS A 14 1.108 8.419 4.657 1.00 0.00 C ATOM 183 O CYS A 14 1.443 9.516 5.099 1.00 0.00 O ATOM 184 CB CYS A 14 -1.332 8.147 5.305 1.00 0.00 C ATOM 185 SG CYS A 14 -3.062 8.444 4.774 1.00 0.00 S ATOM 0 H CYS A 14 -0.712 6.172 3.736 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.588 9.052 3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.275 7.174 5.794 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.058 8.894 6.050 1.00 0.00 H new ATOM 190 N GLU A 15 1.952 7.390 4.560 1.00 0.00 N ATOM 191 CA GLU A 15 3.375 7.521 4.875 1.00 0.00 C ATOM 192 C GLU A 15 4.033 8.364 3.775 1.00 0.00 C ATOM 193 O GLU A 15 4.931 9.165 4.026 1.00 0.00 O ATOM 194 CB GLU A 15 4.001 6.134 4.871 1.00 0.00 C ATOM 195 CG GLU A 15 5.446 6.073 5.268 1.00 0.00 C ATOM 196 CD GLU A 15 6.042 4.727 4.976 1.00 0.00 C ATOM 197 OE1 GLU A 15 5.841 3.787 5.761 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.707 4.576 3.934 1.00 0.00 O ATOM 0 H GLU A 15 1.673 6.454 4.265 1.00 0.00 H new ATOM 0 HA GLU A 15 3.513 7.991 5.849 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.430 5.496 5.546 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.900 5.712 3.871 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.004 6.842 4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.541 6.291 6.332 1.00 0.00 H new ATOM 205 N GLU A 16 3.537 8.179 2.562 1.00 0.00 N ATOM 206 CA GLU A 16 3.981 8.934 1.405 1.00 0.00 C ATOM 207 C GLU A 16 3.285 10.282 1.375 1.00 0.00 C ATOM 208 O GLU A 16 3.774 11.238 0.787 1.00 0.00 O ATOM 209 CB GLU A 16 3.649 8.168 0.131 1.00 0.00 C ATOM 210 CG GLU A 16 4.360 6.839 -0.009 1.00 0.00 C ATOM 211 CD GLU A 16 5.847 6.992 -0.134 1.00 0.00 C ATOM 212 OE1 GLU A 16 6.315 7.423 -1.198 1.00 0.00 O ATOM 213 OE2 GLU A 16 6.581 6.691 0.824 1.00 0.00 O ATOM 0 H GLU A 16 2.810 7.495 2.353 1.00 0.00 H new ATOM 0 HA GLU A 16 5.059 9.082 1.470 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.573 7.995 0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.899 8.791 -0.728 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.134 6.217 0.857 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.977 6.317 -0.886 1.00 0.00 H new ATOM 220 N GLY A 17 2.127 10.331 1.997 1.00 0.00 N ATOM 221 CA GLY A 17 1.355 11.548 2.076 1.00 0.00 C ATOM 222 C GLY A 17 0.550 11.798 0.830 1.00 0.00 C ATOM 223 O GLY A 17 0.307 12.947 0.451 1.00 0.00 O ATOM 0 H GLY A 17 1.697 9.530 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.685 11.495 2.934 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.026 12.390 2.247 1.00 0.00 H new ATOM 227 N ILE A 18 0.122 10.733 0.193 1.00 0.00 N ATOM 228 CA ILE A 18 -0.617 10.857 -1.036 1.00 0.00 C ATOM 229 C ILE A 18 -2.115 10.986 -0.738 1.00 0.00 C ATOM 230 O ILE A 18 -2.642 12.083 -0.701 1.00 0.00 O ATOM 231 CB ILE A 18 -0.348 9.665 -2.001 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.162 9.477 -2.203 1.00 0.00 C ATOM 233 CG2 ILE A 18 -1.013 9.920 -3.353 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.528 8.272 -3.047 1.00 0.00 C ATOM 0 H ILE A 18 0.274 9.774 0.507 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.274 11.760 -1.540 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.767 8.761 -1.559 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.569 10.373 -2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.639 9.383 -1.228 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.818 9.079 -4.019 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.088 10.031 -3.214 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.608 10.832 -3.791 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.612 8.210 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.153 7.366 -2.570 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.082 8.372 -4.037 1.00 0.00 H new ATOM 246 N GLY A 19 -2.782 9.860 -0.484 1.00 0.00 N ATOM 247 CA GLY A 19 -4.216 9.897 -0.210 1.00 0.00 C ATOM 248 C GLY A 19 -5.003 10.252 -1.453 1.00 0.00 C ATOM 249 O GLY A 19 -6.063 10.872 -1.388 1.00 0.00 O ATOM 0 H GLY A 19 -2.363 8.930 -0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.542 8.927 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.420 10.627 0.573 1.00 0.00 H new ATOM 253 N HIS A 20 -4.469 9.878 -2.580 1.00 0.00 N ATOM 254 CA HIS A 20 -5.040 10.189 -3.857 1.00 0.00 C ATOM 255 C HIS A 20 -5.136 8.890 -4.607 1.00 0.00 C ATOM 256 O HIS A 20 -4.116 8.235 -4.807 1.00 0.00 O ATOM 257 CB HIS A 20 -4.118 11.175 -4.578 1.00 0.00 C ATOM 258 CG HIS A 20 -4.669 11.787 -5.832 1.00 0.00 C ATOM 259 ND1 HIS A 20 -3.889 12.405 -6.777 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.948 11.931 -6.253 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.684 12.902 -7.720 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.955 12.642 -7.450 1.00 0.00 N ATOM 0 H HIS A 20 -3.606 9.337 -2.637 1.00 0.00 H new ATOM 0 HA HIS A 20 -6.025 10.648 -3.774 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.864 11.978 -3.886 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.189 10.661 -4.825 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.822 11.555 -5.742 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.340 13.444 -8.588 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.769 12.908 -8.004 1.00 0.00 H new ATOM 270 N LYS A 21 -6.363 8.527 -4.997 1.00 0.00 N ATOM 271 CA LYS A 21 -6.715 7.217 -5.588 1.00 0.00 C ATOM 272 C LYS A 21 -6.879 6.194 -4.502 1.00 0.00 C ATOM 273 O LYS A 21 -7.047 5.004 -4.764 1.00 0.00 O ATOM 274 CB LYS A 21 -5.739 6.733 -6.686 1.00 0.00 C ATOM 275 CG LYS A 21 -5.740 7.576 -7.957 1.00 0.00 C ATOM 276 CD LYS A 21 -7.063 7.503 -8.709 1.00 0.00 C ATOM 277 CE LYS A 21 -7.376 6.092 -9.204 1.00 0.00 C ATOM 278 NZ LYS A 21 -6.356 5.576 -10.150 1.00 0.00 N ATOM 0 H LYS A 21 -7.166 9.149 -4.911 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.665 7.353 -6.105 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.729 6.720 -6.276 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.989 5.705 -6.948 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.530 8.614 -7.700 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.936 7.240 -8.612 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.867 7.843 -8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.032 8.185 -9.559 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.446 5.419 -8.349 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.351 6.091 -9.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.691 4.686 -10.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.196 6.275 -10.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.465 5.405 -9.641 1.00 0.00 H new ATOM 292 N TYR A 22 -6.890 6.680 -3.273 1.00 0.00 N ATOM 293 CA TYR A 22 -7.017 5.847 -2.106 1.00 0.00 C ATOM 294 C TYR A 22 -8.128 6.448 -1.271 1.00 0.00 C ATOM 295 O TYR A 22 -7.885 7.333 -0.448 1.00 0.00 O ATOM 296 CB TYR A 22 -5.696 5.802 -1.295 1.00 0.00 C ATOM 297 CG TYR A 22 -4.462 5.657 -2.158 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.371 4.659 -3.106 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.434 6.572 -2.076 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.290 4.560 -3.936 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.346 6.494 -2.910 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.275 5.481 -3.837 1.00 0.00 C ATOM 303 OH TYR A 22 -1.194 5.398 -4.673 1.00 0.00 O ATOM 0 H TYR A 22 -6.810 7.675 -3.063 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.241 4.819 -2.392 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.611 6.714 -0.704 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.738 4.969 -0.593 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.172 3.940 -3.194 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.485 7.364 -1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.234 3.764 -4.664 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.552 7.223 -2.838 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.569 6.125 -4.472 1.00 0.00 H new ATOM 313 N PRO A 23 -9.372 6.018 -1.516 1.00 0.00 N ATOM 314 CA PRO A 23 -10.578 6.616 -0.901 1.00 0.00 C ATOM 315 C PRO A 23 -10.640 6.440 0.617 1.00 0.00 C ATOM 316 O PRO A 23 -11.302 7.193 1.318 1.00 0.00 O ATOM 317 CB PRO A 23 -11.727 5.862 -1.589 1.00 0.00 C ATOM 318 CG PRO A 23 -11.133 4.587 -2.056 1.00 0.00 C ATOM 319 CD PRO A 23 -9.718 4.903 -2.426 1.00 0.00 C ATOM 0 HA PRO A 23 -10.607 7.697 -1.039 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.550 5.683 -0.897 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.131 6.436 -2.423 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.172 3.829 -1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.681 4.191 -2.911 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.062 4.045 -2.279 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.631 5.195 -3.472 1.00 0.00 H new ATOM 327 N PHE A 24 -9.917 5.478 1.097 1.00 0.00 N ATOM 328 CA PHE A 24 -9.870 5.130 2.500 1.00 0.00 C ATOM 329 C PHE A 24 -8.683 5.781 3.198 1.00 0.00 C ATOM 330 O PHE A 24 -8.382 5.467 4.344 1.00 0.00 O ATOM 331 CB PHE A 24 -9.827 3.597 2.641 1.00 0.00 C ATOM 332 CG PHE A 24 -8.999 2.931 1.574 1.00 0.00 C ATOM 333 CD1 PHE A 24 -7.628 2.817 1.687 1.00 0.00 C ATOM 334 CD2 PHE A 24 -9.612 2.448 0.435 1.00 0.00 C ATOM 335 CE1 PHE A 24 -6.886 2.237 0.678 1.00 0.00 C ATOM 336 CE2 PHE A 24 -8.889 1.869 -0.569 1.00 0.00 C ATOM 337 CZ PHE A 24 -7.520 1.761 -0.455 1.00 0.00 C ATOM 0 H PHE A 24 -9.322 4.890 0.514 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.768 5.510 2.987 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.424 3.339 3.620 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -10.843 3.205 2.602 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.132 3.185 2.573 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.684 2.530 0.336 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.813 2.155 0.773 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -9.389 1.497 -1.451 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.944 1.306 -1.248 1.00 0.00 H new ATOM 347 N CYS A 25 -8.033 6.698 2.524 1.00 0.00 N ATOM 348 CA CYS A 25 -6.879 7.349 3.088 1.00 0.00 C ATOM 349 C CYS A 25 -7.030 8.845 3.096 1.00 0.00 C ATOM 350 O CYS A 25 -7.039 9.483 2.035 1.00 0.00 O ATOM 351 CB CYS A 25 -5.615 6.986 2.312 1.00 0.00 C ATOM 352 SG CYS A 25 -5.219 5.219 2.302 1.00 0.00 S ATOM 0 H CYS A 25 -8.284 7.009 1.586 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.794 6.998 4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.726 7.326 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.773 7.531 2.739 1.00 0.00 H new ATOM 357 N HIS A 26 -7.200 9.398 4.266 1.00 0.00 N ATOM 358 CA HIS A 26 -7.148 10.820 4.429 1.00 0.00 C ATOM 359 C HIS A 26 -5.761 11.130 4.941 1.00 0.00 C ATOM 360 O HIS A 26 -5.458 10.919 6.116 1.00 0.00 O ATOM 361 CB HIS A 26 -8.234 11.314 5.415 1.00 0.00 C ATOM 362 CG HIS A 26 -8.257 12.810 5.644 1.00 0.00 C ATOM 363 ND1 HIS A 26 -9.099 13.683 4.986 1.00 0.00 N ATOM 364 CD2 HIS A 26 -7.528 13.571 6.497 1.00 0.00 C ATOM 365 CE1 HIS A 26 -8.862 14.917 5.444 1.00 0.00 C ATOM 366 NE2 HIS A 26 -7.914 14.904 6.368 1.00 0.00 N ATOM 0 H HIS A 26 -7.377 8.878 5.125 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.345 11.332 3.487 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.210 11.004 5.042 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -8.086 10.817 6.374 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.768 13.202 7.170 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -9.375 15.805 5.105 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.543 15.704 6.880 1.00 0.00 H new ATOM 374 N CYS A 27 -4.914 11.558 4.066 1.00 0.00 N ATOM 375 CA CYS A 27 -3.553 11.830 4.416 1.00 0.00 C ATOM 376 C CYS A 27 -3.361 13.345 4.507 1.00 0.00 C ATOM 377 O CYS A 27 -4.242 14.112 4.075 1.00 0.00 O ATOM 378 CB CYS A 27 -2.609 11.216 3.372 1.00 0.00 C ATOM 379 SG CYS A 27 -2.901 9.427 2.983 1.00 0.00 S ATOM 0 H CYS A 27 -5.142 11.730 3.087 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.318 11.383 5.382 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.695 11.789 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.584 11.330 3.724 1.00 0.00 H new ATOM 384 N ARG A 28 -2.244 13.784 5.063 1.00 0.00 N ATOM 385 CA ARG A 28 -1.985 15.208 5.226 1.00 0.00 C ATOM 386 C ARG A 28 -1.455 15.799 3.918 1.00 0.00 C ATOM 387 O ARG A 28 -0.244 15.858 3.696 1.00 0.00 O ATOM 388 CB ARG A 28 -0.969 15.457 6.358 1.00 0.00 C ATOM 389 CG ARG A 28 -1.310 14.800 7.692 1.00 0.00 C ATOM 390 CD ARG A 28 -2.676 15.213 8.206 1.00 0.00 C ATOM 391 NE ARG A 28 -2.973 14.591 9.500 1.00 0.00 N ATOM 392 CZ ARG A 28 -4.124 14.713 10.166 1.00 0.00 C ATOM 393 NH1 ARG A 28 -5.135 15.385 9.635 1.00 0.00 N ATOM 394 NH2 ARG A 28 -4.258 14.160 11.364 1.00 0.00 N ATOM 0 H ARG A 28 -1.501 13.177 5.409 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.924 15.695 5.489 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.008 15.098 6.033 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.878 16.532 6.513 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.280 13.716 7.579 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.552 15.065 8.429 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.716 16.298 8.305 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.440 14.930 7.481 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.243 14.020 9.925 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.036 15.812 8.714 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.012 15.476 10.147 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.482 13.642 11.776 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.137 14.253 11.873 1.00 0.00 H new HETATM 408 N NH2 A 29 -2.347 16.217 3.057 1.00 0.00 N TER 411 NH2 A 29