USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 302 hydrogens (3 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 TYR OH : rot -46:sc= 0.146 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.843 X(o=-0.84,f=-0.84) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.373 USER MOD Single : A 17 GLN : amide:sc= -0.424 X(o=-0.42,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 171:sc=-0.00685 (180deg=-0.0987) USER MOD Single : A 26 GLN : amide:sc= 0.867 K(o=0.87,f=-0.99) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 176:sc= 0 (180deg=-0.0079) USER MOD Single : A 30 LYS NZ :NH3+ -130:sc= 0.0848 (180deg=-0.00587) USER MOD Single : A 31 LYS NZ :NH3+ -143:sc= 0.345 (180deg=-0.655) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0.669 (180deg=0.62) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.312 -8.190 -4.303 1.00 0.00 C HETATM 2 O ACE A 0 -3.080 -9.053 -4.724 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.577 -6.716 -4.589 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.693 -6.178 -3.648 1.00 0.00 H new HETATM 0 H2 ACE A 0 -1.739 -6.297 -5.146 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.489 -6.618 -5.178 1.00 0.00 H new ATOM 7 N TYR A 1 -1.233 -8.467 -3.563 1.00 0.00 N ATOM 8 CA TYR A 1 -0.813 -9.811 -3.173 1.00 0.00 C ATOM 9 C TYR A 1 -1.506 -10.269 -1.878 1.00 0.00 C ATOM 10 O TYR A 1 -0.975 -11.111 -1.156 1.00 0.00 O ATOM 11 CB TYR A 1 0.725 -9.853 -3.076 1.00 0.00 C ATOM 12 CG TYR A 1 1.348 -8.921 -2.046 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.542 -7.558 -2.347 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.722 -9.408 -0.778 1.00 0.00 C ATOM 15 CE1 TYR A 1 1.956 -6.665 -1.345 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.159 -8.517 0.219 1.00 0.00 C ATOM 17 CZ TYR A 1 2.225 -7.138 -0.050 1.00 0.00 C ATOM 18 OH TYR A 1 2.534 -6.259 0.943 1.00 0.00 O ATOM 0 H TYR A 1 -0.612 -7.739 -3.210 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.124 -10.524 -3.937 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.028 -10.874 -2.845 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.139 -9.611 -4.055 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.372 -7.199 -3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.673 -10.467 -0.571 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.068 -5.615 -1.570 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.444 -8.892 1.191 1.00 0.00 H new ATOM 0 HH TYR A 1 3.191 -5.611 0.613 1.00 0.00 H new ATOM 28 N LEU A 2 -2.689 -9.710 -1.583 1.00 0.00 N ATOM 29 CA LEU A 2 -3.457 -9.884 -0.365 1.00 0.00 C ATOM 30 C LEU A 2 -4.783 -9.145 -0.555 1.00 0.00 C ATOM 31 O LEU A 2 -4.780 -8.010 -1.034 1.00 0.00 O ATOM 32 CB LEU A 2 -2.690 -9.426 0.890 1.00 0.00 C ATOM 33 CG LEU A 2 -2.328 -7.933 1.016 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.650 -7.745 2.380 1.00 0.00 C ATOM 35 CD2 LEU A 2 -1.400 -7.422 -0.087 1.00 0.00 C ATOM 0 H LEU A 2 -3.156 -9.085 -2.240 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.646 -10.943 -0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.284 -9.700 1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.764 -9.999 0.942 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.247 -7.355 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.377 -6.698 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.338 -8.041 3.172 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.753 -8.363 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.193 -6.364 0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.465 -7.982 -0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.880 -7.555 -1.057 1.00 0.00 H new ATOM 47 N SER A 3 -5.907 -9.818 -0.266 1.00 0.00 N ATOM 48 CA SER A 3 -7.267 -9.308 -0.439 1.00 0.00 C ATOM 49 C SER A 3 -7.390 -7.887 0.089 1.00 0.00 C ATOM 50 O SER A 3 -6.785 -7.564 1.103 1.00 0.00 O ATOM 51 CB SER A 3 -8.263 -10.243 0.251 1.00 0.00 C ATOM 52 OG SER A 3 -8.085 -11.564 -0.214 1.00 0.00 O ATOM 0 H SER A 3 -5.888 -10.767 0.108 1.00 0.00 H new ATOM 0 HA SER A 3 -7.497 -9.279 -1.504 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.121 -10.206 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.283 -9.913 0.052 1.00 0.00 H new ATOM 0 HG SER A 3 -8.724 -12.157 0.233 1.00 0.00 H new ATOM 58 N GLU A 4 -8.144 -7.041 -0.619 1.00 0.00 N ATOM 59 CA GLU A 4 -8.216 -5.602 -0.392 1.00 0.00 C ATOM 60 C GLU A 4 -8.547 -5.243 1.058 1.00 0.00 C ATOM 61 O GLU A 4 -8.224 -4.152 1.520 1.00 0.00 O ATOM 62 CB GLU A 4 -9.247 -4.965 -1.333 1.00 0.00 C ATOM 63 CG GLU A 4 -9.029 -5.329 -2.807 1.00 0.00 C ATOM 64 CD GLU A 4 -9.834 -6.558 -3.225 1.00 0.00 C ATOM 65 OE1 GLU A 4 -9.289 -7.660 -3.237 1.00 0.00 O ATOM 66 OE2 GLU A 4 -11.138 -6.334 -3.553 1.00 0.00 O ATOM 0 H GLU A 4 -8.737 -7.352 -1.388 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.224 -5.204 -0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.246 -5.279 -1.032 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.208 -3.881 -1.224 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.310 -4.483 -3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.969 -5.515 -2.980 1.00 0.00 H new ATOM 74 N GLN A 5 -9.231 -6.141 1.766 1.00 0.00 N ATOM 75 CA GLN A 5 -9.531 -5.998 3.179 1.00 0.00 C ATOM 76 C GLN A 5 -8.336 -6.402 4.058 1.00 0.00 C ATOM 77 O GLN A 5 -7.941 -5.647 4.947 1.00 0.00 O ATOM 78 CB GLN A 5 -10.802 -6.792 3.465 1.00 0.00 C ATOM 79 CG GLN A 5 -12.016 -5.968 3.024 1.00 0.00 C ATOM 80 CD GLN A 5 -12.091 -5.708 1.516 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.413 -6.613 0.751 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.796 -4.481 1.069 1.00 0.00 N ATOM 0 H GLN A 5 -9.596 -7.003 1.360 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.710 -4.953 3.433 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.779 -7.743 2.933 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.870 -7.023 4.528 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.923 -6.485 3.337 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.999 -5.011 3.545 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.532 -3.748 1.727 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.836 -4.279 0.070 1.00 0.00 H new ATOM 91 N ASP A 6 -7.746 -7.578 3.799 1.00 0.00 N ATOM 92 CA ASP A 6 -6.507 -8.045 4.432 1.00 0.00 C ATOM 93 C ASP A 6 -5.383 -7.013 4.309 1.00 0.00 C ATOM 94 O ASP A 6 -4.611 -6.784 5.235 1.00 0.00 O ATOM 95 CB ASP A 6 -6.054 -9.365 3.779 1.00 0.00 C ATOM 96 CG ASP A 6 -5.546 -10.356 4.821 1.00 0.00 C ATOM 97 OD1 ASP A 6 -6.209 -11.360 5.075 1.00 0.00 O ATOM 98 OD2 ASP A 6 -4.356 -10.043 5.407 1.00 0.00 O ATOM 0 H ASP A 6 -8.127 -8.245 3.128 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.715 -8.199 5.491 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.887 -9.806 3.231 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.266 -9.162 3.053 1.00 0.00 H new ATOM 104 N PHE A 7 -5.331 -6.396 3.130 1.00 0.00 N ATOM 105 CA PHE A 7 -4.472 -5.306 2.733 1.00 0.00 C ATOM 106 C PHE A 7 -4.612 -4.211 3.756 1.00 0.00 C ATOM 107 O PHE A 7 -3.624 -3.872 4.378 1.00 0.00 O ATOM 108 CB PHE A 7 -4.900 -4.851 1.335 1.00 0.00 C ATOM 109 CG PHE A 7 -4.197 -3.659 0.727 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.567 -2.342 1.067 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.230 -3.878 -0.268 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.050 -1.261 0.334 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.740 -2.803 -1.021 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.170 -1.499 -0.734 1.00 0.00 C ATOM 0 H PHE A 7 -5.947 -6.679 2.368 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.423 -5.598 2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.773 -5.695 0.657 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.966 -4.627 1.369 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.246 -2.165 1.888 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.864 -4.877 -0.453 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.329 -0.250 0.591 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.034 -2.978 -1.819 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.822 -0.674 -1.338 1.00 0.00 H new ATOM 124 N VAL A 8 -5.820 -3.694 3.978 1.00 0.00 N ATOM 125 CA VAL A 8 -6.020 -2.591 4.901 1.00 0.00 C ATOM 126 C VAL A 8 -5.554 -2.963 6.308 1.00 0.00 C ATOM 127 O VAL A 8 -5.056 -2.097 7.025 1.00 0.00 O ATOM 128 CB VAL A 8 -7.490 -2.159 4.855 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.913 -1.335 6.078 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.686 -1.395 3.549 1.00 0.00 C ATOM 0 H VAL A 8 -6.673 -4.026 3.528 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.410 -1.739 4.600 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.135 -3.037 4.888 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.964 -1.060 5.986 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.771 -1.927 6.982 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.305 -0.432 6.136 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.722 -1.066 3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.028 -0.526 3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.448 -2.046 2.708 1.00 0.00 H new ATOM 140 N SER A 9 -5.672 -4.241 6.695 1.00 0.00 N ATOM 141 CA SER A 9 -5.205 -4.674 8.005 1.00 0.00 C ATOM 142 C SER A 9 -3.676 -4.559 8.101 1.00 0.00 C ATOM 143 O SER A 9 -3.152 -4.066 9.097 1.00 0.00 O ATOM 144 CB SER A 9 -5.692 -6.097 8.302 1.00 0.00 C ATOM 145 OG SER A 9 -5.448 -6.422 9.655 1.00 0.00 O ATOM 0 H SER A 9 -6.082 -4.979 6.123 1.00 0.00 H new ATOM 0 HA SER A 9 -5.627 -4.017 8.765 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.758 -6.177 8.087 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.182 -6.807 7.652 1.00 0.00 H new ATOM 0 HG SER A 9 -5.764 -7.332 9.835 1.00 0.00 H new ATOM 151 N VAL A 10 -2.968 -5.011 7.060 1.00 0.00 N ATOM 152 CA VAL A 10 -1.510 -5.041 6.982 1.00 0.00 C ATOM 153 C VAL A 10 -0.921 -3.654 6.670 1.00 0.00 C ATOM 154 O VAL A 10 0.178 -3.329 7.117 1.00 0.00 O ATOM 155 CB VAL A 10 -1.111 -6.090 5.925 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.385 -6.055 5.588 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.464 -7.502 6.413 1.00 0.00 C ATOM 0 H VAL A 10 -3.415 -5.379 6.220 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.096 -5.321 7.951 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.671 -5.841 5.023 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.607 -6.815 4.839 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.647 -5.072 5.196 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.966 -6.253 6.489 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.176 -8.231 5.656 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.929 -7.711 7.340 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.537 -7.568 6.591 1.00 0.00 H new ATOM 167 N PHE A 11 -1.634 -2.844 5.881 1.00 0.00 N ATOM 168 CA PHE A 11 -1.192 -1.565 5.357 1.00 0.00 C ATOM 169 C PHE A 11 -1.454 -0.493 6.405 1.00 0.00 C ATOM 170 O PHE A 11 -0.632 0.404 6.587 1.00 0.00 O ATOM 171 CB PHE A 11 -1.890 -1.286 4.010 1.00 0.00 C ATOM 172 CG PHE A 11 -1.198 -1.958 2.827 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.960 -3.347 2.835 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.762 -1.196 1.723 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.305 -3.968 1.763 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.128 -1.826 0.634 1.00 0.00 C ATOM 177 CZ PHE A 11 0.054 -3.221 0.636 1.00 0.00 C ATOM 0 H PHE A 11 -2.579 -3.082 5.581 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.121 -1.569 5.154 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.922 -1.632 4.064 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.923 -0.210 3.841 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.286 -3.940 3.677 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.915 -0.127 1.712 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.077 -5.023 1.807 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.218 -1.238 -0.203 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.470 -3.714 -0.230 1.00 0.00 H new ATOM 187 N GLY A 12 -2.590 -0.606 7.100 1.00 0.00 N ATOM 188 CA GLY A 12 -2.991 0.315 8.144 1.00 0.00 C ATOM 189 C GLY A 12 -3.647 1.552 7.542 1.00 0.00 C ATOM 190 O GLY A 12 -3.748 2.569 8.226 1.00 0.00 O ATOM 0 H GLY A 12 -3.262 -1.357 6.943 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.686 -0.178 8.824 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.122 0.607 8.733 1.00 0.00 H new ATOM 194 N ILE A 13 -4.073 1.480 6.271 1.00 0.00 N ATOM 195 CA ILE A 13 -4.696 2.597 5.579 1.00 0.00 C ATOM 196 C ILE A 13 -5.673 2.019 4.573 1.00 0.00 C ATOM 197 O ILE A 13 -5.384 0.983 3.982 1.00 0.00 O ATOM 198 CB ILE A 13 -3.673 3.510 4.879 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.704 2.766 3.943 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.900 4.356 5.902 1.00 0.00 C ATOM 201 CD1 ILE A 13 -1.957 3.737 3.027 1.00 0.00 C ATOM 0 H ILE A 13 -3.990 0.638 5.701 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.205 3.228 6.307 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.259 4.168 4.238 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.987 2.198 4.536 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.258 2.047 3.339 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.184 4.992 5.381 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.598 4.978 6.461 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.368 3.699 6.590 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.281 3.179 2.379 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.674 4.286 2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.383 4.439 3.632 1.00 0.00 H new ATOM 213 N THR A 14 -6.819 2.683 4.398 1.00 0.00 N ATOM 214 CA THR A 14 -7.903 2.195 3.560 1.00 0.00 C ATOM 215 C THR A 14 -7.542 2.114 2.090 1.00 0.00 C ATOM 216 O THR A 14 -6.622 2.768 1.614 1.00 0.00 O ATOM 217 CB THR A 14 -9.220 2.976 3.806 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.789 3.461 2.612 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.083 4.234 4.670 1.00 0.00 C ATOM 0 H THR A 14 -7.016 3.581 4.840 1.00 0.00 H new ATOM 0 HA THR A 14 -8.079 1.164 3.868 1.00 0.00 H new ATOM 0 HB THR A 14 -9.828 2.224 4.309 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.617 3.944 2.817 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.059 4.707 4.782 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.698 3.961 5.652 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.395 4.931 4.191 1.00 0.00 H new ATOM 227 N ARG A 15 -8.317 1.280 1.395 1.00 0.00 N ATOM 228 CA ARG A 15 -8.345 1.140 -0.040 1.00 0.00 C ATOM 229 C ARG A 15 -8.571 2.503 -0.696 1.00 0.00 C ATOM 230 O ARG A 15 -7.938 2.831 -1.698 1.00 0.00 O ATOM 231 CB ARG A 15 -9.497 0.173 -0.363 1.00 0.00 C ATOM 232 CG ARG A 15 -9.148 -0.695 -1.563 1.00 0.00 C ATOM 233 CD ARG A 15 -10.337 -1.517 -2.053 1.00 0.00 C ATOM 234 NE ARG A 15 -11.296 -0.611 -2.666 1.00 0.00 N ATOM 235 CZ ARG A 15 -12.491 -0.947 -3.181 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.905 -2.222 -3.165 1.00 0.00 N ATOM 237 NH2 ARG A 15 -13.274 0.001 -3.713 1.00 0.00 N ATOM 0 H ARG A 15 -8.976 0.653 1.857 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.401 0.753 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.702 -0.458 0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.406 0.738 -0.568 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.789 -0.061 -2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.331 -1.366 -1.297 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.009 -2.267 -2.773 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.797 -2.052 -1.222 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.036 0.374 -2.709 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.312 -2.946 -2.760 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.813 -2.468 -3.558 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.962 0.972 -3.726 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -14.182 -0.248 -4.105 1.00 0.00 H new ATOM 251 N GLY A 16 -9.469 3.295 -0.098 1.00 0.00 N ATOM 252 CA GLY A 16 -9.795 4.636 -0.548 1.00 0.00 C ATOM 253 C GLY A 16 -8.599 5.572 -0.384 1.00 0.00 C ATOM 254 O GLY A 16 -8.187 6.219 -1.346 1.00 0.00 O ATOM 0 H GLY A 16 -9.995 3.008 0.728 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.100 4.609 -1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.642 5.019 0.021 1.00 0.00 H new ATOM 258 N GLN A 17 -8.036 5.637 0.831 1.00 0.00 N ATOM 259 CA GLN A 17 -6.902 6.504 1.120 1.00 0.00 C ATOM 260 C GLN A 17 -5.680 6.103 0.292 1.00 0.00 C ATOM 261 O GLN A 17 -4.949 6.967 -0.184 1.00 0.00 O ATOM 262 CB GLN A 17 -6.604 6.470 2.621 1.00 0.00 C ATOM 263 CG GLN A 17 -5.428 7.383 2.995 1.00 0.00 C ATOM 264 CD GLN A 17 -5.320 7.580 4.504 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.179 8.705 4.979 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.392 6.488 5.266 1.00 0.00 N ATOM 0 H GLN A 17 -8.357 5.091 1.631 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.152 7.527 0.840 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.492 6.777 3.174 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.379 5.447 2.923 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.500 6.953 2.617 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.551 8.351 2.510 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.509 5.571 4.834 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.330 6.569 6.281 1.00 0.00 H new ATOM 275 N PHE A 18 -5.467 4.799 0.104 1.00 0.00 N ATOM 276 CA PHE A 18 -4.361 4.275 -0.672 1.00 0.00 C ATOM 277 C PHE A 18 -4.476 4.743 -2.122 1.00 0.00 C ATOM 278 O PHE A 18 -3.500 5.229 -2.687 1.00 0.00 O ATOM 279 CB PHE A 18 -4.353 2.748 -0.573 1.00 0.00 C ATOM 280 CG PHE A 18 -3.195 2.107 -1.304 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.319 1.757 -2.662 1.00 0.00 C ATOM 282 CD2 PHE A 18 -1.987 1.873 -0.625 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.233 1.179 -3.340 1.00 0.00 C ATOM 284 CE2 PHE A 18 -0.906 1.287 -1.301 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.028 0.938 -2.655 1.00 0.00 C ATOM 0 H PHE A 18 -6.070 4.075 0.495 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.417 4.649 -0.277 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.315 2.459 0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.288 2.360 -0.977 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.249 1.933 -3.182 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.891 2.144 0.416 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.323 0.920 -4.385 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.021 1.104 -0.779 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.196 0.484 -3.172 1.00 0.00 H new ATOM 295 N ALA A 19 -5.670 4.622 -2.715 1.00 0.00 N ATOM 296 CA ALA A 19 -5.913 5.077 -4.077 1.00 0.00 C ATOM 297 C ALA A 19 -5.794 6.602 -4.214 1.00 0.00 C ATOM 298 O ALA A 19 -5.570 7.089 -5.321 1.00 0.00 O ATOM 299 CB ALA A 19 -7.299 4.605 -4.522 1.00 0.00 C ATOM 0 H ALA A 19 -6.485 4.208 -2.263 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.146 4.646 -4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.488 4.942 -5.541 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.342 3.516 -4.486 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.056 5.020 -3.856 1.00 0.00 H new ATOM 305 N ALA A 20 -5.889 7.349 -3.104 1.00 0.00 N ATOM 306 CA ALA A 20 -5.702 8.795 -3.082 1.00 0.00 C ATOM 307 C ALA A 20 -4.218 9.159 -2.964 1.00 0.00 C ATOM 308 O ALA A 20 -3.785 10.148 -3.552 1.00 0.00 O ATOM 309 CB ALA A 20 -6.515 9.410 -1.939 1.00 0.00 C ATOM 0 H ALA A 20 -6.101 6.954 -2.188 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.063 9.206 -4.025 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.370 10.490 -1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.572 9.187 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.182 8.991 -0.989 1.00 0.00 H new ATOM 315 N LEU A 21 -3.440 8.367 -2.211 1.00 0.00 N ATOM 316 CA LEU A 21 -2.006 8.572 -2.028 1.00 0.00 C ATOM 317 C LEU A 21 -1.287 8.483 -3.381 1.00 0.00 C ATOM 318 O LEU A 21 -1.784 7.816 -4.288 1.00 0.00 O ATOM 319 CB LEU A 21 -1.460 7.505 -1.061 1.00 0.00 C ATOM 320 CG LEU A 21 -1.704 7.841 0.418 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.307 6.645 1.288 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.917 9.074 0.879 1.00 0.00 C ATOM 0 H LEU A 21 -3.800 7.556 -1.707 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.829 9.562 -1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.925 6.546 -1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.389 7.388 -1.228 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.766 8.064 0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.481 6.885 2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.906 5.778 1.010 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.251 6.420 1.137 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.126 9.267 1.931 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.150 8.894 0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.215 9.939 0.286 1.00 0.00 H new ATOM 334 N PRO A 22 -0.131 9.149 -3.548 1.00 0.00 N ATOM 335 CA PRO A 22 0.581 9.177 -4.814 1.00 0.00 C ATOM 336 C PRO A 22 1.096 7.790 -5.190 1.00 0.00 C ATOM 337 O PRO A 22 1.411 6.984 -4.317 1.00 0.00 O ATOM 338 CB PRO A 22 1.741 10.155 -4.633 1.00 0.00 C ATOM 339 CG PRO A 22 1.954 10.217 -3.125 1.00 0.00 C ATOM 340 CD PRO A 22 0.565 9.940 -2.547 1.00 0.00 C ATOM 0 HA PRO A 22 -0.079 9.490 -5.623 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.637 9.808 -5.147 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.500 11.137 -5.041 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.680 9.475 -2.793 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.329 11.192 -2.814 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.635 9.401 -1.602 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.033 10.870 -2.345 1.00 0.00 H new ATOM 348 N GLY A 23 1.196 7.540 -6.500 1.00 0.00 N ATOM 349 CA GLY A 23 1.639 6.278 -7.077 1.00 0.00 C ATOM 350 C GLY A 23 2.953 5.780 -6.477 1.00 0.00 C ATOM 351 O GLY A 23 3.138 4.574 -6.322 1.00 0.00 O ATOM 0 H GLY A 23 0.962 8.237 -7.206 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.867 5.524 -6.925 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.759 6.399 -8.154 1.00 0.00 H new ATOM 355 N TRP A 24 3.863 6.696 -6.122 1.00 0.00 N ATOM 356 CA TRP A 24 5.113 6.325 -5.485 1.00 0.00 C ATOM 357 C TRP A 24 4.876 5.804 -4.073 1.00 0.00 C ATOM 358 O TRP A 24 5.406 4.753 -3.725 1.00 0.00 O ATOM 359 CB TRP A 24 6.118 7.489 -5.543 1.00 0.00 C ATOM 360 CG TRP A 24 5.949 8.541 -4.492 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.354 9.745 -4.634 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.354 8.458 -3.098 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.280 10.373 -3.407 1.00 0.00 N ATOM 364 CE2 TRP A 24 5.858 9.603 -2.415 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.000 7.469 -2.326 1.00 0.00 C ATOM 366 CZ2 TRP A 24 5.987 9.755 -1.027 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.190 7.643 -0.943 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.692 8.787 -0.295 1.00 0.00 C ATOM 0 H TRP A 24 3.748 7.699 -6.270 1.00 0.00 H new ATOM 0 HA TRP A 24 5.561 5.500 -6.039 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.125 7.080 -5.464 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.042 7.963 -6.522 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.991 10.154 -5.565 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.854 11.287 -3.252 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.353 6.567 -2.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.549 10.607 -0.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.722 6.893 -0.376 1.00 0.00 H new ATOM 0 HH2 TRP A 24 6.852 8.921 0.765 1.00 0.00 H new ATOM 379 N LYS A 25 4.112 6.523 -3.242 1.00 0.00 N ATOM 380 CA LYS A 25 3.858 6.062 -1.884 1.00 0.00 C ATOM 381 C LYS A 25 3.123 4.716 -1.972 1.00 0.00 C ATOM 382 O LYS A 25 3.363 3.828 -1.158 1.00 0.00 O ATOM 383 CB LYS A 25 3.100 7.139 -1.097 1.00 0.00 C ATOM 384 CG LYS A 25 2.324 6.635 0.118 1.00 0.00 C ATOM 385 CD LYS A 25 3.227 6.075 1.229 1.00 0.00 C ATOM 386 CE LYS A 25 4.071 7.134 1.949 1.00 0.00 C ATOM 387 NZ LYS A 25 3.246 8.145 2.636 1.00 0.00 N ATOM 0 H LYS A 25 3.669 7.409 -3.485 1.00 0.00 H new ATOM 0 HA LYS A 25 4.783 5.897 -1.331 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.814 7.893 -0.764 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.403 7.636 -1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.726 7.452 0.523 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.628 5.859 -0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.605 5.562 1.963 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.893 5.328 0.798 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.719 6.644 2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.720 7.629 1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.854 8.745 3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.761 8.735 1.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.540 7.669 3.234 1.00 0.00 H new ATOM 401 N GLN A 26 2.250 4.556 -2.979 1.00 0.00 N ATOM 402 CA GLN A 26 1.505 3.321 -3.190 1.00 0.00 C ATOM 403 C GLN A 26 2.466 2.161 -3.434 1.00 0.00 C ATOM 404 O GLN A 26 2.436 1.169 -2.708 1.00 0.00 O ATOM 405 CB GLN A 26 0.540 3.432 -4.379 1.00 0.00 C ATOM 406 CG GLN A 26 -0.698 4.284 -4.087 1.00 0.00 C ATOM 407 CD GLN A 26 -1.696 4.233 -5.246 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.773 3.243 -5.970 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.470 5.302 -5.433 1.00 0.00 N ATOM 0 H GLN A 26 2.046 5.283 -3.665 1.00 0.00 H new ATOM 0 HA GLN A 26 0.920 3.139 -2.288 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.072 3.859 -5.229 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.221 2.432 -4.672 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.179 3.930 -3.175 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.397 5.316 -3.909 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.383 6.109 -4.815 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.149 5.313 -6.194 1.00 0.00 H new ATOM 418 N LEU A 27 3.306 2.284 -4.467 1.00 0.00 N ATOM 419 CA LEU A 27 4.219 1.225 -4.871 1.00 0.00 C ATOM 420 C LEU A 27 5.213 0.918 -3.754 1.00 0.00 C ATOM 421 O LEU A 27 5.500 -0.249 -3.493 1.00 0.00 O ATOM 422 CB LEU A 27 4.850 1.588 -6.230 1.00 0.00 C ATOM 423 CG LEU A 27 6.159 2.392 -6.219 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.414 1.529 -6.014 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.310 3.114 -7.565 1.00 0.00 C ATOM 0 H LEU A 27 3.367 3.124 -5.043 1.00 0.00 H new ATOM 0 HA LEU A 27 3.686 0.287 -5.028 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.031 0.661 -6.774 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.114 2.154 -6.801 1.00 0.00 H new ATOM 0 HG LEU A 27 6.088 3.081 -5.377 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.298 2.166 -6.018 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.346 1.009 -5.059 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.489 0.799 -6.820 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.237 3.688 -7.568 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.335 2.380 -8.371 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.466 3.787 -7.714 1.00 0.00 H new ATOM 437 N GLN A 28 5.692 1.960 -3.064 1.00 0.00 N ATOM 438 CA GLN A 28 6.571 1.811 -1.915 1.00 0.00 C ATOM 439 C GLN A 28 5.904 0.924 -0.863 1.00 0.00 C ATOM 440 O GLN A 28 6.496 -0.065 -0.443 1.00 0.00 O ATOM 441 CB GLN A 28 6.946 3.174 -1.316 1.00 0.00 C ATOM 442 CG GLN A 28 8.167 2.999 -0.400 1.00 0.00 C ATOM 443 CD GLN A 28 8.350 4.181 0.543 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.264 4.984 0.374 1.00 0.00 O ATOM 445 NE2 GLN A 28 7.484 4.272 1.553 1.00 0.00 N ATOM 0 H GLN A 28 5.476 2.930 -3.293 1.00 0.00 H new ATOM 0 HA GLN A 28 7.493 1.336 -2.249 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.170 3.886 -2.111 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.107 3.581 -0.751 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.054 2.085 0.183 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.063 2.880 -1.009 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.741 3.580 1.652 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.565 5.033 2.227 1.00 0.00 H new ATOM 454 N MET A 29 4.679 1.268 -0.448 1.00 0.00 N ATOM 455 CA MET A 29 3.933 0.534 0.563 1.00 0.00 C ATOM 456 C MET A 29 3.746 -0.938 0.190 1.00 0.00 C ATOM 457 O MET A 29 3.903 -1.790 1.060 1.00 0.00 O ATOM 458 CB MET A 29 2.595 1.229 0.820 1.00 0.00 C ATOM 459 CG MET A 29 2.810 2.529 1.602 1.00 0.00 C ATOM 460 SD MET A 29 3.008 2.334 3.394 1.00 0.00 S ATOM 461 CE MET A 29 1.272 2.269 3.899 1.00 0.00 C ATOM 0 H MET A 29 4.177 2.077 -0.815 1.00 0.00 H new ATOM 0 HA MET A 29 4.513 0.538 1.486 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.102 1.445 -0.128 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.935 0.566 1.379 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.695 3.028 1.208 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.963 3.189 1.417 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.212 2.079 4.971 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.791 3.220 3.671 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.766 1.468 3.360 1.00 0.00 H new ATOM 471 N LYS A 30 3.446 -1.251 -1.078 1.00 0.00 N ATOM 472 CA LYS A 30 3.346 -2.640 -1.521 1.00 0.00 C ATOM 473 C LYS A 30 4.643 -3.401 -1.226 1.00 0.00 C ATOM 474 O LYS A 30 4.608 -4.450 -0.586 1.00 0.00 O ATOM 475 CB LYS A 30 2.999 -2.733 -3.014 1.00 0.00 C ATOM 476 CG LYS A 30 1.599 -2.196 -3.332 1.00 0.00 C ATOM 477 CD LYS A 30 1.289 -2.430 -4.817 1.00 0.00 C ATOM 478 CE LYS A 30 0.017 -1.709 -5.283 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.172 -2.110 -4.510 1.00 0.00 N ATOM 0 H LYS A 30 3.270 -0.562 -1.809 1.00 0.00 H new ATOM 0 HA LYS A 30 2.535 -3.103 -0.960 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.737 -2.174 -3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.066 -3.773 -3.334 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.856 -2.696 -2.711 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.544 -1.132 -3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.133 -2.091 -5.417 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.180 -3.500 -4.996 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.159 -0.632 -5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.151 -1.921 -6.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.940 -2.366 -5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.938 -2.929 -3.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.478 -1.319 -3.908 1.00 0.00 H new ATOM 493 N LYS A 31 5.783 -2.865 -1.680 1.00 0.00 N ATOM 494 CA LYS A 31 7.090 -3.464 -1.455 1.00 0.00 C ATOM 495 C LYS A 31 7.400 -3.590 0.041 1.00 0.00 C ATOM 496 O LYS A 31 7.899 -4.623 0.475 1.00 0.00 O ATOM 497 CB LYS A 31 8.173 -2.639 -2.163 1.00 0.00 C ATOM 498 CG LYS A 31 7.971 -2.631 -3.684 1.00 0.00 C ATOM 499 CD LYS A 31 9.034 -1.811 -4.435 1.00 0.00 C ATOM 500 CE LYS A 31 10.309 -2.585 -4.800 1.00 0.00 C ATOM 501 NZ LYS A 31 11.153 -2.905 -3.635 1.00 0.00 N ATOM 0 H LYS A 31 5.817 -1.998 -2.216 1.00 0.00 H new ATOM 0 HA LYS A 31 7.079 -4.471 -1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.156 -1.616 -1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.155 -3.048 -1.928 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.988 -3.657 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.984 -2.227 -3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.590 -1.419 -5.350 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.310 -0.953 -3.822 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.031 -3.511 -5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.891 -1.998 -5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.155 -2.827 -3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.947 -2.239 -2.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.953 -3.875 -3.318 1.00 0.00 H new ATOM 515 N GLU A 32 7.132 -2.532 0.813 1.00 0.00 N ATOM 516 CA GLU A 32 7.512 -2.413 2.215 1.00 0.00 C ATOM 517 C GLU A 32 6.742 -3.421 3.069 1.00 0.00 C ATOM 518 O GLU A 32 7.353 -4.199 3.799 1.00 0.00 O ATOM 519 CB GLU A 32 7.250 -0.970 2.683 1.00 0.00 C ATOM 520 CG GLU A 32 8.377 -0.009 2.283 1.00 0.00 C ATOM 521 CD GLU A 32 9.685 -0.286 3.021 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.668 -0.471 4.235 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.807 -0.294 2.247 1.00 0.00 O ATOM 0 H GLU A 32 6.631 -1.715 0.465 1.00 0.00 H new ATOM 0 HA GLU A 32 8.573 -2.636 2.328 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.310 -0.619 2.258 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.134 -0.958 3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.548 -0.085 1.209 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.062 1.015 2.484 1.00 0.00 H new ATOM 531 N LYS A 33 5.408 -3.427 2.958 1.00 0.00 N ATOM 532 CA LYS A 33 4.559 -4.425 3.602 1.00 0.00 C ATOM 533 C LYS A 33 4.902 -5.829 3.096 1.00 0.00 C ATOM 534 O LYS A 33 4.732 -6.800 3.830 1.00 0.00 O ATOM 535 CB LYS A 33 3.080 -4.090 3.373 1.00 0.00 C ATOM 536 CG LYS A 33 2.525 -3.093 4.402 1.00 0.00 C ATOM 537 CD LYS A 33 3.358 -1.814 4.564 1.00 0.00 C ATOM 538 CE LYS A 33 2.634 -0.750 5.396 1.00 0.00 C ATOM 539 NZ LYS A 33 2.216 -1.245 6.722 1.00 0.00 N ATOM 0 H LYS A 33 4.890 -2.736 2.416 1.00 0.00 H new ATOM 0 HA LYS A 33 4.744 -4.408 4.676 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.957 -3.677 2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.495 -5.009 3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.512 -2.817 4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.455 -3.590 5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.308 -2.059 5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.590 -1.407 3.580 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.290 0.111 5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.757 -0.404 4.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.840 -0.455 7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.479 -1.969 6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.035 -1.659 7.212 1.00 0.00 H new ATOM 553 N GLY A 34 5.393 -5.926 1.854 1.00 0.00 N ATOM 554 CA GLY A 34 5.972 -7.128 1.285 1.00 0.00 C ATOM 555 C GLY A 34 7.173 -7.587 2.116 1.00 0.00 C ATOM 556 O GLY A 34 7.021 -8.414 3.012 1.00 0.00 O ATOM 0 H GLY A 34 5.394 -5.139 1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.223 -7.919 1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.284 -6.938 0.258 1.00 0.00 H new ATOM 560 N LEU A 35 8.373 -7.100 1.770 1.00 0.00 N ATOM 561 CA LEU A 35 9.629 -7.530 2.374 1.00 0.00 C ATOM 562 C LEU A 35 10.778 -6.562 2.053 1.00 0.00 C ATOM 563 O LEU A 35 11.930 -6.984 1.964 1.00 0.00 O ATOM 564 CB LEU A 35 9.966 -8.969 1.934 1.00 0.00 C ATOM 565 CG LEU A 35 10.158 -9.123 0.410 1.00 0.00 C ATOM 566 CD1 LEU A 35 11.252 -10.160 0.133 1.00 0.00 C ATOM 567 CD2 LEU A 35 8.871 -9.569 -0.297 1.00 0.00 C ATOM 0 H LEU A 35 8.493 -6.386 1.052 1.00 0.00 H new ATOM 0 HA LEU A 35 9.504 -7.520 3.457 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.876 -9.291 2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.168 -9.636 2.260 1.00 0.00 H new ATOM 0 HG LEU A 35 10.439 -8.145 0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.387 -10.268 -0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.188 -9.831 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.960 -11.119 0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.057 -9.663 -1.367 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.552 -10.532 0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.088 -8.829 -0.129 1.00 0.00 H new ATOM 579 N PHE A 36 10.469 -5.273 1.863 1.00 0.00 N ATOM 580 CA PHE A 36 11.426 -4.235 1.490 1.00 0.00 C ATOM 581 C PHE A 36 11.597 -3.236 2.638 1.00 0.00 C ATOM 582 O PHE A 36 12.549 -2.430 2.557 1.00 0.00 O ATOM 583 CB PHE A 36 10.913 -3.554 0.215 1.00 0.00 C ATOM 584 CG PHE A 36 11.849 -2.574 -0.468 1.00 0.00 C ATOM 585 CD1 PHE A 36 13.121 -2.994 -0.902 1.00 0.00 C ATOM 586 CD2 PHE A 36 11.435 -1.248 -0.701 1.00 0.00 C ATOM 587 CE1 PHE A 36 13.970 -2.094 -1.572 1.00 0.00 C ATOM 588 CE2 PHE A 36 12.286 -0.350 -1.368 1.00 0.00 C ATOM 589 CZ PHE A 36 13.551 -0.773 -1.806 1.00 0.00 C ATOM 590 OXT PHE A 36 10.765 -3.274 3.570 1.00 0.00 O ATOM 0 H PHE A 36 9.519 -4.918 1.969 1.00 0.00 H new ATOM 0 HA PHE A 36 12.408 -4.666 1.296 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.654 -4.332 -0.503 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.991 -3.027 0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 36 13.445 -4.008 -0.720 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.462 -0.921 -0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.944 -2.418 -1.907 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.966 0.667 -1.544 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.202 -0.083 -2.323 1.00 0.00 H new TER 600 PHE A 36