USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 13 TYR OH : rot -124:sc= 1.13 USER MOD Set 1.2: A 17 GLN : amide:sc= -2.12 K(o=1.2,f=-21!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ 163:sc= 2.16 (180deg=0.72) USER MOD Single : A 1 HIS :FLIP no HD1:sc= 0.125 F(o=-1.7,f=0.13) USER MOD Single : A 1 HIS N :NH3+ 169:sc= 1.13 (180deg=0.905) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.284 USER MOD Single : A 7 THR OG1 : rot 72:sc= 1.2 USER MOD Single : A 8 SER OG : rot 140:sc= 0.481 USER MOD Single : A 11 SER OG : rot 102:sc= 0.158 USER MOD Single : A 12 SER OG : rot -40:sc= 1.01 USER MOD Single : A 28 LYS NZ :NH3+ -157:sc= -0.106 (180deg=-0.962) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -19.152 7.295 9.214 1.00 0.00 N ATOM 2 CA HIS A 1 -19.006 6.302 10.330 1.00 0.00 C ATOM 3 C HIS A 1 -19.351 4.884 9.774 1.00 0.00 C ATOM 4 O HIS A 1 -19.688 4.844 8.607 1.00 0.00 O ATOM 5 CB HIS A 1 -19.965 6.727 11.488 1.00 0.00 C ATOM 6 CG HIS A 1 -21.427 6.770 11.053 1.00 0.00 C ATOM 7 ND1 HIS A 1 -22.067 6.499 9.853 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 -22.384 7.106 11.844 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 -23.362 6.683 9.976 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 -23.517 7.055 11.215 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -19.110 8.260 9.600 1.00 0.00 H new ATOM 0 H2 HIS A 1 -18.381 7.163 8.529 1.00 0.00 H new ATOM 0 H3 HIS A 1 -20.066 7.152 8.739 1.00 0.00 H new ATOM 0 HA HIS A 1 -17.989 6.274 10.721 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -19.857 6.029 12.319 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -19.670 7.710 11.857 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -22.262 7.389 12.879 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -24.124 6.555 9.222 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -24.418 7.278 11.638 1.00 0.00 H new ATOM 20 N ALA A 2 -19.268 3.817 10.540 1.00 0.00 N ATOM 21 CA ALA A 2 -19.595 2.412 10.047 1.00 0.00 C ATOM 22 C ALA A 2 -18.695 1.932 8.857 1.00 0.00 C ATOM 23 O ALA A 2 -17.857 1.071 9.020 1.00 0.00 O ATOM 24 CB ALA A 2 -21.121 2.444 9.689 1.00 0.00 C ATOM 0 H ALA A 2 -18.979 3.852 11.518 1.00 0.00 H new ATOM 0 HA ALA A 2 -19.380 1.673 10.819 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -21.430 1.464 9.326 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -21.698 2.700 10.578 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -21.297 3.190 8.914 1.00 0.00 H new ATOM 30 N GLU A 3 -18.922 2.520 7.719 1.00 0.00 N ATOM 31 CA GLU A 3 -18.153 2.212 6.461 1.00 0.00 C ATOM 32 C GLU A 3 -17.154 3.392 6.387 1.00 0.00 C ATOM 33 O GLU A 3 -15.960 3.238 6.509 1.00 0.00 O ATOM 34 CB GLU A 3 -19.166 2.181 5.284 1.00 0.00 C ATOM 35 CG GLU A 3 -18.409 2.282 3.904 1.00 0.00 C ATOM 36 CD GLU A 3 -17.339 1.208 3.715 1.00 0.00 C ATOM 37 OE1 GLU A 3 -16.290 1.393 4.300 1.00 0.00 O ATOM 38 OE2 GLU A 3 -17.639 0.279 3.000 1.00 0.00 O ATOM 0 H GLU A 3 -19.639 3.235 7.595 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.631 1.256 6.431 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.747 1.260 5.320 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.871 3.007 5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.135 2.207 3.094 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.944 3.265 3.825 1.00 0.00 H new ATOM 45 N GLY A 4 -17.687 4.578 6.207 1.00 0.00 N ATOM 46 CA GLY A 4 -16.839 5.835 6.129 1.00 0.00 C ATOM 47 C GLY A 4 -16.236 6.077 7.526 1.00 0.00 C ATOM 48 O GLY A 4 -16.843 6.750 8.347 1.00 0.00 O ATOM 0 H GLY A 4 -18.689 4.741 6.108 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.050 5.719 5.386 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.445 6.687 5.820 1.00 0.00 H new ATOM 52 N THR A 5 -15.089 5.489 7.687 1.00 0.00 N ATOM 53 CA THR A 5 -14.155 5.451 8.889 1.00 0.00 C ATOM 54 C THR A 5 -13.894 3.936 9.165 1.00 0.00 C ATOM 55 O THR A 5 -14.075 3.178 8.233 1.00 0.00 O ATOM 56 CB THR A 5 -14.807 6.101 10.138 1.00 0.00 C ATOM 57 OG1 THR A 5 -13.797 6.125 11.132 1.00 0.00 O ATOM 58 CG2 THR A 5 -15.843 5.209 10.810 1.00 0.00 C ATOM 0 H THR A 5 -14.694 4.947 6.918 1.00 0.00 H new ATOM 0 HA THR A 5 -13.240 6.007 8.686 1.00 0.00 H new ATOM 0 HB THR A 5 -15.241 7.047 9.815 1.00 0.00 H new ATOM 0 HG1 THR A 5 -14.153 6.530 11.950 1.00 0.00 H new ATOM 0 HG21 THR A 5 -16.260 5.724 11.676 1.00 0.00 H new ATOM 0 HG22 THR A 5 -16.642 4.983 10.103 1.00 0.00 H new ATOM 0 HG23 THR A 5 -15.370 4.281 11.132 1.00 0.00 H new ATOM 66 N PHE A 6 -13.488 3.541 10.349 1.00 0.00 N ATOM 67 CA PHE A 6 -13.210 2.097 10.709 1.00 0.00 C ATOM 68 C PHE A 6 -13.892 0.953 9.887 1.00 0.00 C ATOM 69 O PHE A 6 -14.768 0.259 10.362 1.00 0.00 O ATOM 70 CB PHE A 6 -13.517 1.949 12.250 1.00 0.00 C ATOM 71 CG PHE A 6 -14.809 2.616 12.755 1.00 0.00 C ATOM 72 CD1 PHE A 6 -16.070 2.128 12.477 1.00 0.00 C ATOM 73 CD2 PHE A 6 -14.697 3.746 13.536 1.00 0.00 C ATOM 74 CE1 PHE A 6 -17.195 2.764 12.975 1.00 0.00 C ATOM 75 CE2 PHE A 6 -15.812 4.385 14.036 1.00 0.00 C ATOM 76 CZ PHE A 6 -17.067 3.893 13.758 1.00 0.00 C ATOM 0 H PHE A 6 -13.329 4.187 11.122 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.168 1.932 10.436 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -13.565 0.887 12.489 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -12.677 2.364 12.808 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.180 1.244 11.867 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -13.716 4.139 13.761 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.177 2.375 12.750 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.701 5.270 14.645 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.944 4.386 14.149 1.00 0.00 H new ATOM 86 N THR A 7 -13.395 0.851 8.685 1.00 0.00 N ATOM 87 CA THR A 7 -13.774 -0.118 7.571 1.00 0.00 C ATOM 88 C THR A 7 -13.138 0.461 6.299 1.00 0.00 C ATOM 89 O THR A 7 -12.180 -0.060 5.749 1.00 0.00 O ATOM 90 CB THR A 7 -15.308 -0.188 7.328 1.00 0.00 C ATOM 91 OG1 THR A 7 -15.842 -0.975 8.372 1.00 0.00 O ATOM 92 CG2 THR A 7 -15.696 -1.083 6.181 1.00 0.00 C ATOM 0 H THR A 7 -12.647 1.476 8.385 1.00 0.00 H new ATOM 0 HA THR A 7 -13.438 -1.121 7.834 1.00 0.00 H new ATOM 0 HB THR A 7 -15.635 0.844 7.203 1.00 0.00 H new ATOM 0 HG1 THR A 7 -15.815 -0.468 9.210 1.00 0.00 H new ATOM 0 HG21 THR A 7 -16.780 -1.083 6.070 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.238 -0.717 5.262 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.351 -2.098 6.379 1.00 0.00 H new ATOM 100 N SER A 8 -13.671 1.555 5.839 1.00 0.00 N ATOM 101 CA SER A 8 -13.121 2.217 4.605 1.00 0.00 C ATOM 102 C SER A 8 -11.614 2.521 4.806 1.00 0.00 C ATOM 103 O SER A 8 -10.772 2.045 4.062 1.00 0.00 O ATOM 104 CB SER A 8 -13.906 3.517 4.352 1.00 0.00 C ATOM 105 OG SER A 8 -13.751 4.245 5.568 1.00 0.00 O ATOM 0 H SER A 8 -14.469 2.029 6.261 1.00 0.00 H new ATOM 0 HA SER A 8 -13.227 1.558 3.743 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.505 4.068 3.501 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.955 3.316 4.136 1.00 0.00 H new ATOM 0 HG SER A 8 -13.613 5.194 5.366 1.00 0.00 H new ATOM 111 N ASP A 9 -11.320 3.303 5.811 1.00 0.00 N ATOM 112 CA ASP A 9 -9.914 3.696 6.155 1.00 0.00 C ATOM 113 C ASP A 9 -8.979 2.449 6.185 1.00 0.00 C ATOM 114 O ASP A 9 -7.937 2.445 5.550 1.00 0.00 O ATOM 115 CB ASP A 9 -10.015 4.500 7.535 1.00 0.00 C ATOM 116 CG ASP A 9 -10.871 3.910 8.615 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.199 2.752 8.536 1.00 0.00 O ATOM 118 OD2 ASP A 9 -11.178 4.673 9.511 1.00 0.00 O ATOM 0 H ASP A 9 -12.023 3.702 6.433 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.453 4.339 5.405 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.006 4.618 7.931 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.390 5.500 7.316 1.00 0.00 H new ATOM 123 N VAL A 10 -9.374 1.439 6.917 1.00 0.00 N ATOM 124 CA VAL A 10 -8.584 0.154 7.034 1.00 0.00 C ATOM 125 C VAL A 10 -7.951 -0.156 5.660 1.00 0.00 C ATOM 126 O VAL A 10 -6.750 -0.235 5.508 1.00 0.00 O ATOM 127 CB VAL A 10 -9.556 -0.976 7.475 1.00 0.00 C ATOM 128 CG1 VAL A 10 -8.797 -2.307 7.613 1.00 0.00 C ATOM 129 CG2 VAL A 10 -10.144 -0.647 8.853 1.00 0.00 C ATOM 0 H VAL A 10 -10.238 1.443 7.459 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.787 0.239 7.773 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.341 -1.057 6.723 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.489 -3.090 7.922 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.353 -2.574 6.654 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.011 -2.202 8.361 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.825 -1.442 9.157 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.338 -0.561 9.581 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -10.688 0.296 8.801 1.00 0.00 H new ATOM 139 N SER A 11 -8.812 -0.321 4.698 1.00 0.00 N ATOM 140 CA SER A 11 -8.424 -0.620 3.265 1.00 0.00 C ATOM 141 C SER A 11 -7.132 0.077 2.834 1.00 0.00 C ATOM 142 O SER A 11 -6.235 -0.514 2.266 1.00 0.00 O ATOM 143 CB SER A 11 -9.575 -0.174 2.354 1.00 0.00 C ATOM 144 OG SER A 11 -10.725 -0.756 2.967 1.00 0.00 O ATOM 0 H SER A 11 -9.820 -0.260 4.841 1.00 0.00 H new ATOM 0 HA SER A 11 -8.240 -1.691 3.185 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.652 0.912 2.306 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.440 -0.530 1.333 1.00 0.00 H new ATOM 0 HG SER A 11 -11.207 -0.070 3.475 1.00 0.00 H new ATOM 150 N SER A 12 -7.059 1.345 3.122 1.00 0.00 N ATOM 151 CA SER A 12 -5.820 2.108 2.736 1.00 0.00 C ATOM 152 C SER A 12 -4.746 1.872 3.793 1.00 0.00 C ATOM 153 O SER A 12 -3.598 1.674 3.450 1.00 0.00 O ATOM 154 CB SER A 12 -6.099 3.631 2.638 1.00 0.00 C ATOM 155 OG SER A 12 -6.441 4.097 3.940 1.00 0.00 O ATOM 0 H SER A 12 -7.782 1.885 3.598 1.00 0.00 H new ATOM 0 HA SER A 12 -5.491 1.755 1.759 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.221 4.157 2.263 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.911 3.826 1.937 1.00 0.00 H new ATOM 0 HG SER A 12 -7.012 3.436 4.384 1.00 0.00 H new ATOM 161 N TYR A 13 -5.098 1.883 5.053 1.00 0.00 N ATOM 162 CA TYR A 13 -4.042 1.644 6.091 1.00 0.00 C ATOM 163 C TYR A 13 -3.297 0.307 5.807 1.00 0.00 C ATOM 164 O TYR A 13 -2.112 0.211 6.052 1.00 0.00 O ATOM 165 CB TYR A 13 -4.695 1.625 7.503 1.00 0.00 C ATOM 166 CG TYR A 13 -3.487 1.635 8.458 1.00 0.00 C ATOM 167 CD1 TYR A 13 -2.680 2.754 8.520 1.00 0.00 C ATOM 168 CD2 TYR A 13 -3.166 0.546 9.233 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.567 2.776 9.335 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.048 0.576 10.049 1.00 0.00 C ATOM 171 CZ TYR A 13 -1.250 1.692 10.098 1.00 0.00 C ATOM 172 OH TYR A 13 -0.122 1.738 10.882 1.00 0.00 O ATOM 0 H TYR A 13 -6.042 2.042 5.405 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.310 2.451 6.053 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.338 2.491 7.660 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.313 0.739 7.647 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.923 3.621 7.924 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.788 -0.336 9.205 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.943 3.657 9.369 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.802 -0.286 10.652 1.00 0.00 H new ATOM 0 HH TYR A 13 0.466 0.988 10.654 1.00 0.00 H new ATOM 182 N LEU A 14 -4.005 -0.690 5.323 1.00 0.00 N ATOM 183 CA LEU A 14 -3.385 -2.031 4.986 1.00 0.00 C ATOM 184 C LEU A 14 -2.103 -1.720 4.186 1.00 0.00 C ATOM 185 O LEU A 14 -1.008 -2.057 4.595 1.00 0.00 O ATOM 186 CB LEU A 14 -4.382 -2.855 4.124 1.00 0.00 C ATOM 187 CG LEU A 14 -5.623 -3.282 4.916 1.00 0.00 C ATOM 188 CD1 LEU A 14 -6.574 -3.956 3.931 1.00 0.00 C ATOM 189 CD2 LEU A 14 -5.234 -4.351 5.938 1.00 0.00 C ATOM 0 H LEU A 14 -5.007 -0.636 5.141 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.155 -2.614 5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.690 -2.262 3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.878 -3.741 3.737 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.065 -2.417 5.411 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.474 -4.277 4.456 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.844 -3.251 3.145 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.084 -4.823 3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.117 -4.654 6.501 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.819 -5.216 5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.489 -3.946 6.622 1.00 0.00 H new ATOM 201 N GLU A 15 -2.281 -1.075 3.058 1.00 0.00 N ATOM 202 CA GLU A 15 -1.057 -0.717 2.238 1.00 0.00 C ATOM 203 C GLU A 15 -0.192 0.129 3.202 1.00 0.00 C ATOM 204 O GLU A 15 1.000 -0.035 3.333 1.00 0.00 O ATOM 205 CB GLU A 15 -1.467 0.102 0.987 1.00 0.00 C ATOM 206 CG GLU A 15 -0.132 0.723 0.376 1.00 0.00 C ATOM 207 CD GLU A 15 1.000 -0.291 0.154 1.00 0.00 C ATOM 208 OE1 GLU A 15 0.688 -1.424 -0.164 1.00 0.00 O ATOM 209 OE2 GLU A 15 2.122 0.154 0.317 1.00 0.00 O ATOM 0 H GLU A 15 -3.180 -0.786 2.672 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.523 -1.591 1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.965 -0.535 0.256 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.171 0.890 1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.370 1.197 -0.576 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.226 1.508 1.042 1.00 0.00 H new ATOM 216 N GLY A 16 -0.850 1.045 3.872 1.00 0.00 N ATOM 217 CA GLY A 16 -0.205 1.970 4.890 1.00 0.00 C ATOM 218 C GLY A 16 0.856 1.251 5.760 1.00 0.00 C ATOM 219 O GLY A 16 1.697 1.892 6.364 1.00 0.00 O ATOM 0 H GLY A 16 -1.851 1.204 3.757 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.263 2.806 4.370 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.977 2.388 5.536 1.00 0.00 H new ATOM 223 N GLN A 17 0.764 -0.049 5.817 1.00 0.00 N ATOM 224 CA GLN A 17 1.699 -0.943 6.584 1.00 0.00 C ATOM 225 C GLN A 17 2.795 -1.327 5.572 1.00 0.00 C ATOM 226 O GLN A 17 3.941 -0.966 5.775 1.00 0.00 O ATOM 227 CB GLN A 17 0.928 -2.195 7.062 1.00 0.00 C ATOM 228 CG GLN A 17 -0.199 -1.799 8.061 1.00 0.00 C ATOM 229 CD GLN A 17 0.359 -1.228 9.355 1.00 0.00 C ATOM 230 OE1 GLN A 17 1.092 -0.264 9.405 1.00 0.00 O ATOM 231 NE2 GLN A 17 0.045 -1.782 10.469 1.00 0.00 N ATOM 0 H GLN A 17 0.030 -0.565 5.331 1.00 0.00 H new ATOM 0 HA GLN A 17 2.120 -0.464 7.468 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.496 -2.712 6.205 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.617 -2.892 7.540 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.855 -1.064 7.594 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.809 -2.674 8.285 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.569 -2.596 10.478 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.410 -1.408 11.345 1.00 0.00 H new ATOM 240 N ALA A 18 2.400 -2.017 4.534 1.00 0.00 N ATOM 241 CA ALA A 18 3.342 -2.465 3.448 1.00 0.00 C ATOM 242 C ALA A 18 4.341 -1.304 3.149 1.00 0.00 C ATOM 243 O ALA A 18 5.554 -1.440 3.105 1.00 0.00 O ATOM 244 CB ALA A 18 2.443 -2.829 2.256 1.00 0.00 C ATOM 0 H ALA A 18 1.432 -2.301 4.384 1.00 0.00 H new ATOM 0 HA ALA A 18 3.954 -3.328 3.712 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.061 -3.165 1.424 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.759 -3.627 2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.870 -1.953 1.952 1.00 0.00 H new ATOM 250 N ALA A 19 3.759 -0.156 2.942 1.00 0.00 N ATOM 251 CA ALA A 19 4.514 1.099 2.656 1.00 0.00 C ATOM 252 C ALA A 19 5.703 1.187 3.659 1.00 0.00 C ATOM 253 O ALA A 19 6.845 1.383 3.292 1.00 0.00 O ATOM 254 CB ALA A 19 3.481 2.236 2.800 1.00 0.00 C ATOM 0 H ALA A 19 2.747 -0.031 2.960 1.00 0.00 H new ATOM 0 HA ALA A 19 4.956 1.150 1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.964 3.193 2.604 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.671 2.085 2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.077 2.234 3.812 1.00 0.00 H new ATOM 260 N LYS A 20 5.392 1.015 4.920 1.00 0.00 N ATOM 261 CA LYS A 20 6.445 1.068 6.001 1.00 0.00 C ATOM 262 C LYS A 20 7.398 -0.125 5.722 1.00 0.00 C ATOM 263 O LYS A 20 8.600 0.028 5.639 1.00 0.00 O ATOM 264 CB LYS A 20 5.801 0.893 7.425 1.00 0.00 C ATOM 265 CG LYS A 20 4.644 1.880 7.677 1.00 0.00 C ATOM 266 CD LYS A 20 4.225 1.744 9.187 1.00 0.00 C ATOM 267 CE LYS A 20 3.017 2.621 9.523 1.00 0.00 C ATOM 268 NZ LYS A 20 1.841 2.026 8.839 1.00 0.00 N ATOM 0 H LYS A 20 4.446 0.838 5.257 1.00 0.00 H new ATOM 0 HA LYS A 20 6.962 2.028 5.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.433 -0.127 7.530 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.568 1.035 8.187 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.956 2.901 7.456 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.801 1.657 7.024 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.990 0.702 9.407 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.065 2.023 9.824 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.857 2.660 10.600 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.180 3.645 9.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.968 2.404 9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.870 2.265 7.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.860 0.992 8.952 1.00 0.00 H new ATOM 282 N GLU A 21 6.815 -1.282 5.577 1.00 0.00 N ATOM 283 CA GLU A 21 7.577 -2.551 5.295 1.00 0.00 C ATOM 284 C GLU A 21 8.547 -2.371 4.093 1.00 0.00 C ATOM 285 O GLU A 21 9.521 -3.089 3.933 1.00 0.00 O ATOM 286 CB GLU A 21 6.537 -3.655 5.035 1.00 0.00 C ATOM 287 CG GLU A 21 5.623 -3.834 6.305 1.00 0.00 C ATOM 288 CD GLU A 21 4.443 -4.762 6.023 1.00 0.00 C ATOM 289 OE1 GLU A 21 4.733 -5.893 5.684 1.00 0.00 O ATOM 290 OE2 GLU A 21 3.337 -4.271 6.168 1.00 0.00 O ATOM 0 H GLU A 21 5.806 -1.413 5.643 1.00 0.00 H new ATOM 0 HA GLU A 21 8.205 -2.822 6.144 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.927 -3.396 4.170 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.040 -4.594 4.802 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.215 -4.237 7.126 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.252 -2.861 6.627 1.00 0.00 H new ATOM 297 N PHE A 22 8.271 -1.407 3.264 1.00 0.00 N ATOM 298 CA PHE A 22 9.131 -1.123 2.078 1.00 0.00 C ATOM 299 C PHE A 22 10.112 -0.003 2.496 1.00 0.00 C ATOM 300 O PHE A 22 11.311 -0.175 2.436 1.00 0.00 O ATOM 301 CB PHE A 22 8.226 -0.669 0.903 1.00 0.00 C ATOM 302 CG PHE A 22 9.175 -0.153 -0.183 1.00 0.00 C ATOM 303 CD1 PHE A 22 9.840 -1.026 -1.016 1.00 0.00 C ATOM 304 CD2 PHE A 22 9.395 1.201 -0.307 1.00 0.00 C ATOM 305 CE1 PHE A 22 10.719 -0.547 -1.961 1.00 0.00 C ATOM 306 CE2 PHE A 22 10.273 1.683 -1.249 1.00 0.00 C ATOM 307 CZ PHE A 22 10.935 0.805 -2.077 1.00 0.00 C ATOM 0 H PHE A 22 7.466 -0.787 3.359 1.00 0.00 H new ATOM 0 HA PHE A 22 9.689 -2.001 1.752 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.622 -1.497 0.533 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.535 0.112 1.221 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.671 -2.089 -0.927 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.874 1.890 0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 22 11.239 -1.234 -2.612 1.00 0.00 H new ATOM 0 HE2 PHE A 22 10.442 2.746 -1.339 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.625 1.179 -2.819 1.00 0.00 H new ATOM 317 N ILE A 23 9.623 1.121 2.924 1.00 0.00 N ATOM 318 CA ILE A 23 10.545 2.234 3.343 1.00 0.00 C ATOM 319 C ILE A 23 11.648 1.706 4.300 1.00 0.00 C ATOM 320 O ILE A 23 12.803 2.086 4.252 1.00 0.00 O ATOM 321 CB ILE A 23 9.650 3.334 3.992 1.00 0.00 C ATOM 322 CG1 ILE A 23 8.741 3.925 2.876 1.00 0.00 C ATOM 323 CG2 ILE A 23 10.553 4.455 4.560 1.00 0.00 C ATOM 324 CD1 ILE A 23 7.655 4.847 3.479 1.00 0.00 C ATOM 0 H ILE A 23 8.628 1.328 3.006 1.00 0.00 H new ATOM 0 HA ILE A 23 11.082 2.656 2.493 1.00 0.00 H new ATOM 0 HB ILE A 23 9.047 2.915 4.798 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.348 4.487 2.167 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.269 3.116 2.320 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.932 5.227 5.015 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.222 4.037 5.312 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.142 4.892 3.753 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.033 5.248 2.679 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.035 4.275 4.170 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.131 5.669 4.014 1.00 0.00 H new ATOM 336 N ALA A 24 11.267 0.810 5.166 1.00 0.00 N ATOM 337 CA ALA A 24 12.235 0.217 6.134 1.00 0.00 C ATOM 338 C ALA A 24 12.822 -1.109 5.536 1.00 0.00 C ATOM 339 O ALA A 24 13.069 -2.083 6.223 1.00 0.00 O ATOM 340 CB ALA A 24 11.424 0.010 7.437 1.00 0.00 C ATOM 0 H ALA A 24 10.313 0.458 5.246 1.00 0.00 H new ATOM 0 HA ALA A 24 13.100 0.847 6.339 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.068 -0.425 8.201 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.044 0.970 7.786 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.588 -0.662 7.242 1.00 0.00 H new ATOM 346 N TRP A 25 13.025 -1.074 4.245 1.00 0.00 N ATOM 347 CA TRP A 25 13.587 -2.228 3.452 1.00 0.00 C ATOM 348 C TRP A 25 14.977 -1.850 2.882 1.00 0.00 C ATOM 349 O TRP A 25 16.019 -2.135 3.438 1.00 0.00 O ATOM 350 CB TRP A 25 12.573 -2.559 2.287 1.00 0.00 C ATOM 351 CG TRP A 25 13.107 -3.708 1.457 1.00 0.00 C ATOM 352 CD1 TRP A 25 13.495 -4.849 2.029 1.00 0.00 C ATOM 353 CD2 TRP A 25 13.271 -3.785 0.114 1.00 0.00 C ATOM 354 NE1 TRP A 25 13.881 -5.580 1.012 1.00 0.00 N ATOM 355 CE2 TRP A 25 13.790 -5.043 -0.186 1.00 0.00 C ATOM 356 CE3 TRP A 25 13.025 -2.884 -0.925 1.00 0.00 C ATOM 357 CZ2 TRP A 25 14.061 -5.406 -1.494 1.00 0.00 C ATOM 358 CZ3 TRP A 25 13.301 -3.246 -2.244 1.00 0.00 C ATOM 359 CH2 TRP A 25 13.821 -4.508 -2.531 1.00 0.00 C ATOM 0 H TRP A 25 12.816 -0.255 3.674 1.00 0.00 H new ATOM 0 HA TRP A 25 13.715 -3.104 4.088 1.00 0.00 H new ATOM 0 HB2 TRP A 25 11.599 -2.819 2.702 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.427 -1.681 1.658 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.492 -5.108 3.077 1.00 0.00 H new ATOM 0 HE1 TRP A 25 14.237 -6.527 1.144 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.621 -1.906 -0.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.459 -6.386 -1.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.111 -2.547 -3.045 1.00 0.00 H new ATOM 0 HH2 TRP A 25 14.036 -4.787 -3.552 1.00 0.00 H new ATOM 370 N LEU A 26 14.905 -1.186 1.775 1.00 0.00 N ATOM 371 CA LEU A 26 16.048 -0.668 0.964 1.00 0.00 C ATOM 372 C LEU A 26 17.119 0.167 1.718 1.00 0.00 C ATOM 373 O LEU A 26 18.164 0.480 1.188 1.00 0.00 O ATOM 374 CB LEU A 26 15.363 0.115 -0.172 1.00 0.00 C ATOM 375 CG LEU A 26 14.772 1.466 0.267 1.00 0.00 C ATOM 376 CD1 LEU A 26 14.066 2.008 -0.958 1.00 0.00 C ATOM 377 CD2 LEU A 26 13.702 1.316 1.357 1.00 0.00 C ATOM 0 H LEU A 26 14.005 -0.956 1.354 1.00 0.00 H new ATOM 0 HA LEU A 26 16.665 -1.498 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 26 16.087 0.288 -0.968 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.567 -0.498 -0.594 1.00 0.00 H new ATOM 0 HG LEU A 26 15.569 2.098 0.660 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.618 2.973 -0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.785 2.130 -1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.286 1.312 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.319 2.300 1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.885 0.700 0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.141 0.842 2.235 1.00 0.00 H new ATOM 389 N VAL A 27 16.822 0.489 2.942 1.00 0.00 N ATOM 390 CA VAL A 27 17.763 1.317 3.803 1.00 0.00 C ATOM 391 C VAL A 27 18.258 0.490 5.014 1.00 0.00 C ATOM 392 O VAL A 27 18.760 0.985 6.007 1.00 0.00 O ATOM 393 CB VAL A 27 16.981 2.606 4.265 1.00 0.00 C ATOM 394 CG1 VAL A 27 17.905 3.610 4.987 1.00 0.00 C ATOM 395 CG2 VAL A 27 16.421 3.356 3.055 1.00 0.00 C ATOM 0 H VAL A 27 15.956 0.217 3.407 1.00 0.00 H new ATOM 0 HA VAL A 27 18.648 1.608 3.236 1.00 0.00 H new ATOM 0 HB VAL A 27 16.193 2.256 4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.328 4.484 5.289 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.337 3.138 5.869 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.704 3.919 4.313 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.884 4.243 3.393 1.00 0.00 H new ATOM 0 HG22 VAL A 27 17.240 3.655 2.401 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.739 2.706 2.508 1.00 0.00 H new ATOM 405 N LYS A 28 18.061 -0.792 4.897 1.00 0.00 N ATOM 406 CA LYS A 28 18.475 -1.763 5.967 1.00 0.00 C ATOM 407 C LYS A 28 18.968 -3.109 5.377 1.00 0.00 C ATOM 408 O LYS A 28 20.004 -3.623 5.735 1.00 0.00 O ATOM 409 CB LYS A 28 17.236 -1.964 6.919 1.00 0.00 C ATOM 410 CG LYS A 28 16.812 -0.572 7.443 1.00 0.00 C ATOM 411 CD LYS A 28 15.736 -0.669 8.557 1.00 0.00 C ATOM 412 CE LYS A 28 15.268 0.739 8.946 1.00 0.00 C ATOM 413 NZ LYS A 28 16.494 1.514 9.337 1.00 0.00 N ATOM 0 H LYS A 28 17.619 -1.226 4.086 1.00 0.00 H new ATOM 0 HA LYS A 28 19.323 -1.364 6.524 1.00 0.00 H new ATOM 0 HB2 LYS A 28 16.414 -2.437 6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 28 17.494 -2.622 7.749 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.687 -0.049 7.829 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.424 0.023 6.616 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.890 -1.261 8.208 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.145 -1.181 9.428 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.757 1.220 8.112 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.559 0.696 9.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.223 2.303 9.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.154 0.888 9.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.955 1.889 8.483 1.00 0.00 H new ATOM 427 N GLY A 29 18.172 -3.620 4.479 1.00 0.00 N ATOM 428 CA GLY A 29 18.459 -4.933 3.784 1.00 0.00 C ATOM 429 C GLY A 29 17.559 -6.027 4.354 1.00 0.00 C ATOM 430 O GLY A 29 18.054 -7.055 4.772 1.00 0.00 O ATOM 0 H GLY A 29 17.304 -3.176 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.290 -4.832 2.712 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.506 -5.204 3.917 1.00 0.00 H new ATOM 434 N ARG A 30 16.282 -5.756 4.356 1.00 0.00 N ATOM 435 CA ARG A 30 15.298 -6.761 4.897 1.00 0.00 C ATOM 436 C ARG A 30 14.357 -7.292 3.749 1.00 0.00 C ATOM 437 O ARG A 30 14.886 -7.422 2.663 1.00 0.00 O ATOM 438 CB ARG A 30 14.610 -5.965 6.045 1.00 0.00 C ATOM 439 CG ARG A 30 13.785 -6.878 7.007 1.00 0.00 C ATOM 440 CD ARG A 30 12.405 -6.264 7.175 1.00 0.00 C ATOM 441 NE ARG A 30 11.901 -6.353 5.764 1.00 0.00 N ATOM 442 CZ ARG A 30 11.452 -5.420 5.046 1.00 0.00 C ATOM 443 NH1 ARG A 30 11.191 -4.317 5.558 1.00 0.00 N ATOM 444 NH2 ARG A 30 11.289 -5.642 3.828 1.00 0.00 N ATOM 445 OXT ARG A 30 13.181 -7.563 3.929 1.00 0.00 O ATOM 0 H ARG A 30 15.871 -4.889 4.010 1.00 0.00 H new ATOM 0 HA ARG A 30 15.723 -7.688 5.283 1.00 0.00 H new ATOM 0 HB2 ARG A 30 15.370 -5.434 6.618 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.951 -5.211 5.614 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.706 -7.886 6.600 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.284 -6.962 7.972 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.784 -6.823 7.875 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.448 -5.237 7.537 1.00 0.00 H new ATOM 0 HE ARG A 30 11.925 -7.278 5.336 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.341 -4.170 6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.827 -3.560 4.980 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.518 -6.558 3.441 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.927 -4.908 3.220 1.00 0.00 H new TER 459 ARG A 30