USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 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 Set 1.1: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 176:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot -19:sc= 0.861 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.844 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= 0.476 USER MOD Single : A 17 GLN : amide:sc= -0.342 X(o=-0.34,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc=-0.00504 (180deg=-0.0859) USER MOD Single : A 26 GLN : amide:sc= 0.845 K(o=0.85,f=-0.83) USER MOD Single : A 28 GLN : amide:sc= -0.852 K(o=-0.85,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0109) USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= 1.47 (180deg=1.26) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.656 -8.316 -4.347 1.00 0.00 C HETATM 2 O ACE A 0 -3.635 -9.035 -4.531 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.714 -6.831 -4.683 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.525 -6.247 -3.782 1.00 0.00 H new HETATM 0 H2 ACE A 0 -1.957 -6.598 -5.432 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.701 -6.585 -5.075 1.00 0.00 H new ATOM 7 N TYR A 1 -1.508 -8.765 -3.825 1.00 0.00 N ATOM 8 CA TYR A 1 -1.246 -10.153 -3.447 1.00 0.00 C ATOM 9 C TYR A 1 -1.818 -10.488 -2.059 1.00 0.00 C ATOM 10 O TYR A 1 -1.275 -11.328 -1.343 1.00 0.00 O ATOM 11 CB TYR A 1 0.268 -10.421 -3.546 1.00 0.00 C ATOM 12 CG TYR A 1 1.142 -9.511 -2.697 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.581 -8.274 -3.207 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.514 -9.896 -1.394 1.00 0.00 C ATOM 15 CE1 TYR A 1 2.304 -7.388 -2.391 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.231 -9.007 -0.576 1.00 0.00 C ATOM 17 CZ TYR A 1 2.608 -7.747 -1.067 1.00 0.00 C ATOM 18 OH TYR A 1 3.267 -6.875 -0.255 1.00 0.00 O ATOM 0 H TYR A 1 -0.713 -8.150 -3.650 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.761 -10.819 -4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.458 -11.455 -3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.571 -10.321 -4.588 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.361 -8.005 -4.230 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.248 -10.875 -1.024 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.625 -6.433 -2.780 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.493 -9.293 0.432 1.00 0.00 H new ATOM 0 HH TYR A 1 3.717 -6.196 -0.800 1.00 0.00 H new ATOM 28 N LEU A 2 -2.926 -9.839 -1.685 1.00 0.00 N ATOM 29 CA LEU A 2 -3.610 -9.950 -0.413 1.00 0.00 C ATOM 30 C LEU A 2 -4.939 -9.215 -0.569 1.00 0.00 C ATOM 31 O LEU A 2 -4.965 -8.117 -1.127 1.00 0.00 O ATOM 32 CB LEU A 2 -2.769 -9.438 0.773 1.00 0.00 C ATOM 33 CG LEU A 2 -2.380 -7.946 0.821 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.717 -7.691 2.180 1.00 0.00 C ATOM 35 CD2 LEU A 2 -1.416 -7.527 -0.295 1.00 0.00 C ATOM 0 H LEU A 2 -3.391 -9.182 -2.311 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.783 -10.997 -0.165 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.316 -9.666 1.688 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.848 -10.020 0.799 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.285 -7.356 0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.427 -6.643 2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.420 -7.929 2.978 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.832 -8.320 2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.187 -6.466 -0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.496 -8.106 -0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.879 -7.711 -1.264 1.00 0.00 H new ATOM 47 N SER A 3 -6.041 -9.870 -0.172 1.00 0.00 N ATOM 48 CA SER A 3 -7.409 -9.375 -0.329 1.00 0.00 C ATOM 49 C SER A 3 -7.487 -7.911 0.077 1.00 0.00 C ATOM 50 O SER A 3 -6.860 -7.510 1.049 1.00 0.00 O ATOM 51 CB SER A 3 -8.391 -10.237 0.472 1.00 0.00 C ATOM 52 OG SER A 3 -8.360 -11.570 0.005 1.00 0.00 O ATOM 0 H SER A 3 -5.999 -10.784 0.279 1.00 0.00 H new ATOM 0 HA SER A 3 -7.693 -9.447 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.132 -10.208 1.530 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.400 -9.834 0.379 1.00 0.00 H new ATOM 0 HG SER A 3 -8.989 -12.113 0.524 1.00 0.00 H new ATOM 58 N GLU A 4 -8.219 -7.103 -0.694 1.00 0.00 N ATOM 59 CA GLU A 4 -8.213 -5.653 -0.566 1.00 0.00 C ATOM 60 C GLU A 4 -8.643 -5.173 0.825 1.00 0.00 C ATOM 61 O GLU A 4 -8.356 -4.039 1.196 1.00 0.00 O ATOM 62 CB GLU A 4 -9.080 -5.043 -1.673 1.00 0.00 C ATOM 63 CG GLU A 4 -8.630 -5.451 -3.087 1.00 0.00 C ATOM 64 CD GLU A 4 -7.261 -4.885 -3.460 1.00 0.00 C ATOM 65 OE1 GLU A 4 -7.205 -3.827 -4.085 1.00 0.00 O ATOM 66 OE2 GLU A 4 -6.173 -5.616 -3.079 1.00 0.00 O ATOM 0 H GLU A 4 -8.837 -7.445 -1.430 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.186 -5.309 -0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.116 -5.349 -1.525 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.054 -3.957 -1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.599 -6.539 -3.153 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.369 -5.109 -3.811 1.00 0.00 H new ATOM 74 N GLN A 5 -9.344 -6.016 1.591 1.00 0.00 N ATOM 75 CA GLN A 5 -9.679 -5.759 2.981 1.00 0.00 C ATOM 76 C GLN A 5 -8.508 -6.113 3.915 1.00 0.00 C ATOM 77 O GLN A 5 -8.123 -5.304 4.758 1.00 0.00 O ATOM 78 CB GLN A 5 -10.965 -6.519 3.288 1.00 0.00 C ATOM 79 CG GLN A 5 -12.165 -5.740 2.736 1.00 0.00 C ATOM 80 CD GLN A 5 -12.200 -5.630 1.207 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.579 -6.585 0.534 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.811 -4.482 0.636 1.00 0.00 N ATOM 0 H GLN A 5 -9.697 -6.910 1.249 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.853 -4.697 3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.927 -7.513 2.842 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.071 -6.656 4.364 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.082 -6.222 3.074 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.157 -4.736 3.160 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.500 -3.703 1.217 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.826 -4.387 -0.379 1.00 0.00 H new ATOM 91 N ASP A 6 -7.930 -7.313 3.757 1.00 0.00 N ATOM 92 CA ASP A 6 -6.726 -7.768 4.463 1.00 0.00 C ATOM 93 C ASP A 6 -5.570 -6.779 4.271 1.00 0.00 C ATOM 94 O ASP A 6 -4.798 -6.516 5.190 1.00 0.00 O ATOM 95 CB ASP A 6 -6.313 -9.147 3.918 1.00 0.00 C ATOM 96 CG ASP A 6 -6.936 -10.281 4.724 1.00 0.00 C ATOM 97 OD1 ASP A 6 -7.883 -10.903 4.250 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.378 -10.525 5.944 1.00 0.00 O ATOM 0 H ASP A 6 -8.300 -8.014 3.115 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.950 -7.833 5.528 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.617 -9.232 2.875 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.227 -9.237 3.942 1.00 0.00 H new ATOM 104 N PHE A 7 -5.485 -6.226 3.063 1.00 0.00 N ATOM 105 CA PHE A 7 -4.599 -5.163 2.644 1.00 0.00 C ATOM 106 C PHE A 7 -4.752 -4.017 3.610 1.00 0.00 C ATOM 107 O PHE A 7 -3.775 -3.643 4.230 1.00 0.00 O ATOM 108 CB PHE A 7 -4.996 -4.765 1.218 1.00 0.00 C ATOM 109 CG PHE A 7 -4.294 -3.587 0.577 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.669 -2.261 0.876 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.324 -3.832 -0.408 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.145 -1.200 0.122 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.830 -2.776 -1.188 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.257 -1.465 -0.934 1.00 0.00 C ATOM 0 H PHE A 7 -6.084 -6.540 2.299 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.553 -5.469 2.643 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.842 -5.632 0.576 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.065 -4.554 1.218 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.358 -2.062 1.684 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.957 -4.836 -0.565 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.424 -0.182 0.353 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.124 -2.972 -1.981 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.902 -0.655 -1.553 1.00 0.00 H new ATOM 124 N VAL A 8 -5.964 -3.488 3.778 1.00 0.00 N ATOM 125 CA VAL A 8 -6.186 -2.335 4.632 1.00 0.00 C ATOM 126 C VAL A 8 -5.792 -2.647 6.073 1.00 0.00 C ATOM 127 O VAL A 8 -5.324 -1.753 6.775 1.00 0.00 O ATOM 128 CB VAL A 8 -7.646 -1.887 4.501 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.109 -0.994 5.660 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.791 -1.211 3.139 1.00 0.00 C ATOM 0 H VAL A 8 -6.807 -3.846 3.329 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.552 -1.507 4.315 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.304 -2.754 4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.151 -0.711 5.508 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.015 -1.539 6.599 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.491 -0.097 5.697 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.820 -0.877 3.007 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.121 -0.353 3.085 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.536 -1.920 2.352 1.00 0.00 H new ATOM 140 N SER A 9 -5.943 -3.905 6.507 1.00 0.00 N ATOM 141 CA SER A 9 -5.543 -4.287 7.853 1.00 0.00 C ATOM 142 C SER A 9 -4.023 -4.153 8.025 1.00 0.00 C ATOM 143 O SER A 9 -3.562 -3.622 9.033 1.00 0.00 O ATOM 144 CB SER A 9 -6.034 -5.704 8.175 1.00 0.00 C ATOM 145 OG SER A 9 -5.863 -5.977 9.549 1.00 0.00 O ATOM 0 H SER A 9 -6.335 -4.662 5.948 1.00 0.00 H new ATOM 0 HA SER A 9 -6.010 -3.608 8.566 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.085 -5.803 7.905 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.482 -6.432 7.580 1.00 0.00 H new ATOM 0 HG SER A 9 -6.181 -6.883 9.744 1.00 0.00 H new ATOM 151 N VAL A 10 -3.250 -4.629 7.040 1.00 0.00 N ATOM 152 CA VAL A 10 -1.789 -4.640 7.067 1.00 0.00 C ATOM 153 C VAL A 10 -1.201 -3.265 6.707 1.00 0.00 C ATOM 154 O VAL A 10 -0.160 -2.882 7.236 1.00 0.00 O ATOM 155 CB VAL A 10 -1.285 -5.754 6.127 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.244 -5.759 6.006 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.723 -7.133 6.641 1.00 0.00 C ATOM 0 H VAL A 10 -3.637 -5.026 6.184 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.447 -4.851 8.080 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.720 -5.552 5.148 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.553 -6.560 5.334 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.581 -4.802 5.608 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.686 -5.919 6.989 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.358 -7.906 5.965 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.311 -7.298 7.637 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.811 -7.175 6.687 1.00 0.00 H new ATOM 167 N PHE A 11 -1.851 -2.532 5.796 1.00 0.00 N ATOM 168 CA PHE A 11 -1.413 -1.251 5.264 1.00 0.00 C ATOM 169 C PHE A 11 -1.756 -0.159 6.270 1.00 0.00 C ATOM 170 O PHE A 11 -1.020 0.819 6.390 1.00 0.00 O ATOM 171 CB PHE A 11 -2.057 -1.027 3.879 1.00 0.00 C ATOM 172 CG PHE A 11 -1.332 -1.735 2.735 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.074 -3.120 2.804 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.916 -1.020 1.594 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.381 -3.765 1.762 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.215 -1.663 0.563 1.00 0.00 C ATOM 177 CZ PHE A 11 0.086 -3.026 0.662 1.00 0.00 C ATOM 0 H PHE A 11 -2.738 -2.837 5.395 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.333 -1.229 5.117 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.090 -1.373 3.910 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.085 0.043 3.671 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.409 -3.688 3.659 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.139 0.034 1.513 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.208 -4.830 1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.093 -1.105 -0.309 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.675 -3.508 -0.104 1.00 0.00 H new ATOM 187 N GLY A 12 -2.863 -0.339 6.998 1.00 0.00 N ATOM 188 CA GLY A 12 -3.290 0.558 8.052 1.00 0.00 C ATOM 189 C GLY A 12 -4.025 1.759 7.469 1.00 0.00 C ATOM 190 O GLY A 12 -4.185 2.760 8.164 1.00 0.00 O ATOM 0 H GLY A 12 -3.492 -1.130 6.861 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.942 0.028 8.746 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.425 0.896 8.622 1.00 0.00 H new ATOM 194 N ILE A 13 -4.445 1.679 6.198 1.00 0.00 N ATOM 195 CA ILE A 13 -5.070 2.786 5.496 1.00 0.00 C ATOM 196 C ILE A 13 -5.989 2.175 4.459 1.00 0.00 C ATOM 197 O ILE A 13 -5.667 1.114 3.932 1.00 0.00 O ATOM 198 CB ILE A 13 -4.040 3.709 4.816 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.093 2.968 3.856 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.243 4.516 5.850 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.279 3.939 2.999 1.00 0.00 C ATOM 0 H ILE A 13 -4.355 0.834 5.633 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.613 3.411 6.205 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.621 4.400 4.205 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.416 2.335 4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.673 2.310 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.526 5.157 5.337 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.926 5.132 6.436 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.711 3.833 6.513 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.623 3.376 2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.955 4.555 2.405 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.678 4.579 3.645 1.00 0.00 H new ATOM 213 N THR A 14 -7.116 2.831 4.174 1.00 0.00 N ATOM 214 CA THR A 14 -8.110 2.312 3.250 1.00 0.00 C ATOM 215 C THR A 14 -7.623 2.230 1.816 1.00 0.00 C ATOM 216 O THR A 14 -6.689 2.911 1.406 1.00 0.00 O ATOM 217 CB THR A 14 -9.461 3.062 3.376 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.964 3.491 2.134 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.411 4.348 4.205 1.00 0.00 C ATOM 0 H THR A 14 -7.359 3.735 4.580 1.00 0.00 H new ATOM 0 HA THR A 14 -8.286 1.279 3.550 1.00 0.00 H new ATOM 0 HB THR A 14 -10.084 2.308 3.858 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.816 3.956 2.269 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.402 4.800 4.235 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.088 4.115 5.219 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.707 5.046 3.751 1.00 0.00 H new ATOM 227 N ARG A 15 -8.315 1.361 1.077 1.00 0.00 N ATOM 228 CA ARG A 15 -8.224 1.192 -0.353 1.00 0.00 C ATOM 229 C ARG A 15 -8.432 2.538 -1.050 1.00 0.00 C ATOM 230 O ARG A 15 -7.745 2.858 -2.018 1.00 0.00 O ATOM 231 CB ARG A 15 -9.322 0.193 -0.754 1.00 0.00 C ATOM 232 CG ARG A 15 -8.850 -0.681 -1.899 1.00 0.00 C ATOM 233 CD ARG A 15 -10.030 -1.369 -2.584 1.00 0.00 C ATOM 234 NE ARG A 15 -9.535 -2.159 -3.711 1.00 0.00 N ATOM 235 CZ ARG A 15 -10.218 -2.505 -4.814 1.00 0.00 C ATOM 236 NH1 ARG A 15 -11.516 -2.195 -4.951 1.00 0.00 N ATOM 237 NH2 ARG A 15 -9.584 -3.173 -5.785 1.00 0.00 N ATOM 0 H ARG A 15 -8.991 0.724 1.497 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.243 0.819 -0.648 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.586 -0.429 0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.223 0.732 -1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.307 -0.075 -2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.154 -1.432 -1.525 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.554 -2.011 -1.876 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.748 -0.626 -2.932 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.569 -2.481 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.000 -1.688 -4.210 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.019 -2.466 -5.796 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.598 -3.411 -5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.087 -3.444 -6.630 1.00 0.00 H new ATOM 251 N GLY A 16 -9.379 3.323 -0.523 1.00 0.00 N ATOM 252 CA GLY A 16 -9.693 4.657 -1.003 1.00 0.00 C ATOM 253 C GLY A 16 -8.512 5.605 -0.803 1.00 0.00 C ATOM 254 O GLY A 16 -8.063 6.234 -1.760 1.00 0.00 O ATOM 0 H GLY A 16 -9.956 3.034 0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.954 4.614 -2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.565 5.041 -0.474 1.00 0.00 H new ATOM 258 N GLN A 17 -8.002 5.707 0.433 1.00 0.00 N ATOM 259 CA GLN A 17 -6.898 6.610 0.737 1.00 0.00 C ATOM 260 C GLN A 17 -5.625 6.186 0.001 1.00 0.00 C ATOM 261 O GLN A 17 -4.868 7.037 -0.457 1.00 0.00 O ATOM 262 CB GLN A 17 -6.683 6.702 2.252 1.00 0.00 C ATOM 263 CG GLN A 17 -5.722 7.845 2.599 1.00 0.00 C ATOM 264 CD GLN A 17 -5.670 8.057 4.106 1.00 0.00 C ATOM 265 OE1 GLN A 17 -6.228 9.019 4.625 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.008 7.143 4.813 1.00 0.00 N ATOM 0 H GLN A 17 -8.341 5.173 1.233 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.155 7.608 0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.639 6.861 2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.283 5.759 2.625 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.725 7.617 2.223 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.046 8.762 2.107 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.559 6.359 4.340 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.950 7.227 5.828 1.00 0.00 H new ATOM 275 N PHE A 18 -5.403 4.876 -0.143 1.00 0.00 N ATOM 276 CA PHE A 18 -4.292 4.332 -0.903 1.00 0.00 C ATOM 277 C PHE A 18 -4.380 4.783 -2.359 1.00 0.00 C ATOM 278 O PHE A 18 -3.396 5.276 -2.903 1.00 0.00 O ATOM 279 CB PHE A 18 -4.298 2.805 -0.783 1.00 0.00 C ATOM 280 CG PHE A 18 -3.189 2.130 -1.560 1.00 0.00 C ATOM 281 CD1 PHE A 18 -1.943 1.903 -0.950 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.401 1.729 -2.894 1.00 0.00 C ATOM 283 CE1 PHE A 18 -0.921 1.254 -1.661 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.371 1.095 -3.611 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.137 0.843 -2.987 1.00 0.00 C ATOM 0 H PHE A 18 -6.001 4.162 0.273 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.349 4.705 -0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.211 2.532 0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.258 2.426 -1.133 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.772 2.228 0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.356 1.909 -3.366 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.032 1.070 -1.188 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.528 0.802 -4.639 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.354 0.333 -3.528 1.00 0.00 H new ATOM 295 N ALA A 19 -5.556 4.644 -2.983 1.00 0.00 N ATOM 296 CA ALA A 19 -5.760 5.076 -4.359 1.00 0.00 C ATOM 297 C ALA A 19 -5.626 6.598 -4.517 1.00 0.00 C ATOM 298 O ALA A 19 -5.369 7.065 -5.625 1.00 0.00 O ATOM 299 CB ALA A 19 -7.136 4.604 -4.835 1.00 0.00 C ATOM 0 H ALA A 19 -6.382 4.232 -2.548 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.980 4.628 -4.975 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.294 4.925 -5.865 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.186 3.516 -4.782 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.909 5.034 -4.198 1.00 0.00 H new ATOM 305 N ALA A 20 -5.744 7.362 -3.422 1.00 0.00 N ATOM 306 CA ALA A 20 -5.540 8.806 -3.413 1.00 0.00 C ATOM 307 C ALA A 20 -4.058 9.159 -3.250 1.00 0.00 C ATOM 308 O ALA A 20 -3.604 10.148 -3.824 1.00 0.00 O ATOM 309 CB ALA A 20 -6.385 9.445 -2.307 1.00 0.00 C ATOM 0 H ALA A 20 -5.988 6.982 -2.507 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.862 9.206 -4.374 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.228 10.524 -2.306 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.439 9.232 -2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.091 9.035 -1.341 1.00 0.00 H new ATOM 315 N LEU A 21 -3.304 8.366 -2.474 1.00 0.00 N ATOM 316 CA LEU A 21 -1.879 8.581 -2.243 1.00 0.00 C ATOM 317 C LEU A 21 -1.107 8.521 -3.570 1.00 0.00 C ATOM 318 O LEU A 21 -1.558 7.845 -4.493 1.00 0.00 O ATOM 319 CB LEU A 21 -1.341 7.514 -1.272 1.00 0.00 C ATOM 320 CG LEU A 21 -1.596 7.843 0.207 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.238 6.634 1.079 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.765 9.045 0.671 1.00 0.00 C ATOM 0 H LEU A 21 -3.676 7.551 -1.987 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.739 9.569 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.803 6.555 -1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.269 7.399 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.653 8.089 0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.421 6.874 2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.852 5.782 0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.186 6.386 0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.973 9.247 1.722 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.295 8.824 0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.026 9.920 0.075 1.00 0.00 H new ATOM 334 N PRO A 22 0.051 9.200 -3.690 1.00 0.00 N ATOM 335 CA PRO A 22 0.878 9.161 -4.887 1.00 0.00 C ATOM 336 C PRO A 22 1.213 7.737 -5.327 1.00 0.00 C ATOM 337 O PRO A 22 1.433 6.869 -4.485 1.00 0.00 O ATOM 338 CB PRO A 22 2.166 9.902 -4.527 1.00 0.00 C ATOM 339 CG PRO A 22 1.727 10.874 -3.440 1.00 0.00 C ATOM 340 CD PRO A 22 0.641 10.092 -2.700 1.00 0.00 C ATOM 0 HA PRO A 22 0.344 9.617 -5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.935 9.218 -4.167 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.582 10.425 -5.388 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.552 11.142 -2.780 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.341 11.803 -3.860 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.063 9.528 -1.868 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.109 10.764 -2.282 1.00 0.00 H new ATOM 348 N GLY A 23 1.289 7.517 -6.645 1.00 0.00 N ATOM 349 CA GLY A 23 1.641 6.234 -7.240 1.00 0.00 C ATOM 350 C GLY A 23 2.948 5.665 -6.682 1.00 0.00 C ATOM 351 O GLY A 23 3.084 4.449 -6.557 1.00 0.00 O ATOM 0 H GLY A 23 1.103 8.244 -7.336 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.835 5.522 -7.063 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.732 6.351 -8.320 1.00 0.00 H new ATOM 355 N TRP A 24 3.903 6.532 -6.324 1.00 0.00 N ATOM 356 CA TRP A 24 5.139 6.091 -5.703 1.00 0.00 C ATOM 357 C TRP A 24 4.879 5.546 -4.308 1.00 0.00 C ATOM 358 O TRP A 24 5.353 4.465 -3.986 1.00 0.00 O ATOM 359 CB TRP A 24 6.200 7.205 -5.710 1.00 0.00 C ATOM 360 CG TRP A 24 6.115 8.195 -4.590 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.567 9.430 -4.633 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.567 8.009 -3.217 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.592 9.996 -3.374 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.180 9.149 -2.456 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.166 6.938 -2.519 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.391 9.227 -1.072 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.436 7.034 -1.143 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.060 8.178 -0.421 1.00 0.00 C ATOM 0 H TRP A 24 3.835 7.541 -6.457 1.00 0.00 H new ATOM 0 HA TRP A 24 5.546 5.272 -6.297 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.186 6.741 -5.685 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.125 7.746 -6.654 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.169 9.903 -5.519 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.224 10.921 -3.151 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.420 6.032 -3.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.043 10.083 -0.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.937 6.222 -0.637 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.285 8.251 0.633 1.00 0.00 H new ATOM 379 N LYS A 25 4.164 6.290 -3.460 1.00 0.00 N ATOM 380 CA LYS A 25 3.900 5.850 -2.103 1.00 0.00 C ATOM 381 C LYS A 25 3.112 4.533 -2.184 1.00 0.00 C ATOM 382 O LYS A 25 3.326 3.634 -1.377 1.00 0.00 O ATOM 383 CB LYS A 25 3.202 6.975 -1.325 1.00 0.00 C ATOM 384 CG LYS A 25 2.406 6.510 -0.107 1.00 0.00 C ATOM 385 CD LYS A 25 3.296 5.927 1.004 1.00 0.00 C ATOM 386 CE LYS A 25 4.182 6.959 1.712 1.00 0.00 C ATOM 387 NZ LYS A 25 3.397 7.999 2.402 1.00 0.00 N ATOM 0 H LYS A 25 3.762 7.197 -3.696 1.00 0.00 H new ATOM 0 HA LYS A 25 4.812 5.642 -1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.954 7.693 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.530 7.503 -2.001 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.839 7.351 0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.682 5.757 -0.418 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.661 5.442 1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.932 5.153 0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.820 6.450 2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.840 7.430 0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.032 8.591 2.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.912 8.592 1.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.692 7.549 3.021 1.00 0.00 H new ATOM 401 N GLN A 26 2.236 4.402 -3.191 1.00 0.00 N ATOM 402 CA GLN A 26 1.459 3.187 -3.406 1.00 0.00 C ATOM 403 C GLN A 26 2.382 1.995 -3.643 1.00 0.00 C ATOM 404 O GLN A 26 2.318 1.001 -2.917 1.00 0.00 O ATOM 405 CB GLN A 26 0.501 3.332 -4.596 1.00 0.00 C ATOM 406 CG GLN A 26 -0.711 4.211 -4.288 1.00 0.00 C ATOM 407 CD GLN A 26 -1.686 4.252 -5.466 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.814 3.284 -6.212 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.379 5.376 -5.641 1.00 0.00 N ATOM 0 H GLN A 26 2.051 5.137 -3.874 1.00 0.00 H new ATOM 0 HA GLN A 26 0.869 3.018 -2.505 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.043 3.755 -5.442 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.157 2.343 -4.900 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.223 3.831 -3.404 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.379 5.222 -4.054 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.248 6.161 -5.003 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.041 5.452 -6.413 1.00 0.00 H new ATOM 418 N LEU A 27 3.232 2.095 -4.669 1.00 0.00 N ATOM 419 CA LEU A 27 4.126 1.016 -5.063 1.00 0.00 C ATOM 420 C LEU A 27 5.126 0.710 -3.948 1.00 0.00 C ATOM 421 O LEU A 27 5.438 -0.453 -3.703 1.00 0.00 O ATOM 422 CB LEU A 27 4.753 1.350 -6.432 1.00 0.00 C ATOM 423 CG LEU A 27 6.078 2.127 -6.444 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.316 1.240 -6.239 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.230 2.831 -7.799 1.00 0.00 C ATOM 0 H LEU A 27 3.315 2.931 -5.248 1.00 0.00 H new ATOM 0 HA LEU A 27 3.577 0.085 -5.201 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.910 0.413 -6.966 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.023 1.924 -7.003 1.00 0.00 H new ATOM 0 HG LEU A 27 6.031 2.828 -5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.214 1.858 -6.259 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.246 0.734 -5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.368 0.498 -7.036 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.168 3.386 -7.818 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.232 2.088 -8.597 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.398 3.520 -7.946 1.00 0.00 H new ATOM 437 N GLN A 28 5.587 1.757 -3.254 1.00 0.00 N ATOM 438 CA GLN A 28 6.504 1.676 -2.128 1.00 0.00 C ATOM 439 C GLN A 28 5.921 0.783 -1.033 1.00 0.00 C ATOM 440 O GLN A 28 6.570 -0.178 -0.629 1.00 0.00 O ATOM 441 CB GLN A 28 6.847 3.084 -1.618 1.00 0.00 C ATOM 442 CG GLN A 28 7.957 3.070 -0.552 1.00 0.00 C ATOM 443 CD GLN A 28 7.512 3.680 0.777 1.00 0.00 C ATOM 444 OE1 GLN A 28 8.181 4.549 1.328 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.389 3.204 1.312 1.00 0.00 N ATOM 0 H GLN A 28 5.318 2.716 -3.475 1.00 0.00 H new ATOM 0 HA GLN A 28 7.438 1.217 -2.453 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.161 3.704 -2.457 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.952 3.544 -1.200 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.280 2.043 -0.384 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.821 3.619 -0.927 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.859 2.481 0.825 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.059 3.562 2.208 1.00 0.00 H new ATOM 454 N MET A 29 4.700 1.073 -0.564 1.00 0.00 N ATOM 455 CA MET A 29 4.027 0.250 0.432 1.00 0.00 C ATOM 456 C MET A 29 3.917 -1.206 -0.022 1.00 0.00 C ATOM 457 O MET A 29 4.207 -2.106 0.762 1.00 0.00 O ATOM 458 CB MET A 29 2.646 0.826 0.755 1.00 0.00 C ATOM 459 CG MET A 29 2.774 2.144 1.522 1.00 0.00 C ATOM 460 SD MET A 29 1.199 2.875 2.037 1.00 0.00 S ATOM 461 CE MET A 29 0.862 1.891 3.519 1.00 0.00 C ATOM 0 H MET A 29 4.159 1.883 -0.867 1.00 0.00 H new ATOM 0 HA MET A 29 4.631 0.263 1.339 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.090 0.990 -0.168 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.077 0.109 1.347 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.388 1.976 2.407 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.305 2.862 0.898 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.079 2.214 3.964 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.793 0.837 3.248 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.669 2.028 4.238 1.00 0.00 H new ATOM 471 N LYS A 30 3.517 -1.445 -1.277 1.00 0.00 N ATOM 472 CA LYS A 30 3.396 -2.795 -1.809 1.00 0.00 C ATOM 473 C LYS A 30 4.727 -3.553 -1.735 1.00 0.00 C ATOM 474 O LYS A 30 4.750 -4.681 -1.247 1.00 0.00 O ATOM 475 CB LYS A 30 2.838 -2.771 -3.237 1.00 0.00 C ATOM 476 CG LYS A 30 1.359 -2.361 -3.244 1.00 0.00 C ATOM 477 CD LYS A 30 0.809 -2.164 -4.665 1.00 0.00 C ATOM 478 CE LYS A 30 0.948 -3.395 -5.572 1.00 0.00 C ATOM 479 NZ LYS A 30 0.302 -4.589 -4.998 1.00 0.00 N ATOM 0 H LYS A 30 3.272 -0.711 -1.942 1.00 0.00 H new ATOM 0 HA LYS A 30 2.687 -3.337 -1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.415 -2.074 -3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.948 -3.756 -3.691 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.772 -3.124 -2.733 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.239 -1.436 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.245 -1.892 -4.600 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.327 -1.325 -5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.507 -3.178 -6.545 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.005 -3.602 -5.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.393 -5.385 -5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.762 -4.834 -4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.705 -4.392 -4.830 1.00 0.00 H new ATOM 493 N LYS A 31 5.833 -2.952 -2.197 1.00 0.00 N ATOM 494 CA LYS A 31 7.132 -3.620 -2.181 1.00 0.00 C ATOM 495 C LYS A 31 7.685 -3.767 -0.756 1.00 0.00 C ATOM 496 O LYS A 31 8.408 -4.722 -0.483 1.00 0.00 O ATOM 497 CB LYS A 31 8.134 -2.927 -3.120 1.00 0.00 C ATOM 498 CG LYS A 31 8.567 -1.524 -2.691 1.00 0.00 C ATOM 499 CD LYS A 31 9.749 -1.031 -3.538 1.00 0.00 C ATOM 500 CE LYS A 31 10.462 0.163 -2.888 1.00 0.00 C ATOM 501 NZ LYS A 31 11.296 -0.249 -1.742 1.00 0.00 N ATOM 0 H LYS A 31 5.849 -2.008 -2.584 1.00 0.00 H new ATOM 0 HA LYS A 31 6.980 -4.630 -2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.022 -3.554 -3.204 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.692 -2.865 -4.115 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.729 -0.834 -2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.848 -1.532 -1.638 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.460 -1.846 -3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.392 -0.746 -4.528 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.086 0.661 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.721 0.890 -2.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.609 0.594 -1.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.741 -0.861 -1.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.127 -0.771 -2.087 1.00 0.00 H new ATOM 515 N GLU A 32 7.334 -2.845 0.151 1.00 0.00 N ATOM 516 CA GLU A 32 7.743 -2.882 1.548 1.00 0.00 C ATOM 517 C GLU A 32 7.071 -4.044 2.275 1.00 0.00 C ATOM 518 O GLU A 32 7.758 -4.845 2.908 1.00 0.00 O ATOM 519 CB GLU A 32 7.433 -1.529 2.207 1.00 0.00 C ATOM 520 CG GLU A 32 8.559 -0.528 1.923 1.00 0.00 C ATOM 521 CD GLU A 32 8.311 0.830 2.571 1.00 0.00 C ATOM 522 OE1 GLU A 32 7.266 1.040 3.185 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.309 1.747 2.412 1.00 0.00 O ATOM 0 H GLU A 32 6.748 -2.042 -0.077 1.00 0.00 H new ATOM 0 HA GLU A 32 8.818 -3.051 1.611 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.488 -1.140 1.828 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.316 -1.659 3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.502 -0.934 2.288 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.663 -0.399 0.846 1.00 0.00 H new ATOM 531 N LYS A 33 5.742 -4.170 2.156 1.00 0.00 N ATOM 532 CA LYS A 33 5.019 -5.350 2.620 1.00 0.00 C ATOM 533 C LYS A 33 5.549 -6.616 1.937 1.00 0.00 C ATOM 534 O LYS A 33 5.512 -7.689 2.535 1.00 0.00 O ATOM 535 CB LYS A 33 3.509 -5.193 2.390 1.00 0.00 C ATOM 536 CG LYS A 33 2.803 -4.492 3.556 1.00 0.00 C ATOM 537 CD LYS A 33 3.107 -2.993 3.648 1.00 0.00 C ATOM 538 CE LYS A 33 2.436 -2.424 4.897 1.00 0.00 C ATOM 539 NZ LYS A 33 2.612 -0.964 4.995 1.00 0.00 N ATOM 0 H LYS A 33 5.145 -3.457 1.737 1.00 0.00 H new ATOM 0 HA LYS A 33 5.186 -5.450 3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.342 -4.625 1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.064 -6.177 2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.727 -4.630 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.098 -4.972 4.489 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.184 -2.829 3.692 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.743 -2.480 2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.372 -2.662 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.854 -2.901 5.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.086 -0.605 5.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.622 -0.743 5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.252 -0.512 4.130 1.00 0.00 H new ATOM 553 N GLY A 34 6.060 -6.482 0.705 1.00 0.00 N ATOM 554 CA GLY A 34 6.787 -7.522 0.002 1.00 0.00 C ATOM 555 C GLY A 34 8.045 -7.919 0.778 1.00 0.00 C ATOM 556 O GLY A 34 7.997 -8.830 1.602 1.00 0.00 O ATOM 0 H GLY A 34 5.971 -5.621 0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.146 -8.393 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.062 -7.172 -0.993 1.00 0.00 H new ATOM 560 N LEU A 35 9.179 -7.273 0.477 1.00 0.00 N ATOM 561 CA LEU A 35 10.473 -7.610 1.057 1.00 0.00 C ATOM 562 C LEU A 35 11.528 -6.519 0.811 1.00 0.00 C ATOM 563 O LEU A 35 12.721 -6.822 0.796 1.00 0.00 O ATOM 564 CB LEU A 35 10.955 -8.976 0.525 1.00 0.00 C ATOM 565 CG LEU A 35 11.166 -9.011 -1.003 1.00 0.00 C ATOM 566 CD1 LEU A 35 12.350 -9.925 -1.337 1.00 0.00 C ATOM 567 CD2 LEU A 35 9.927 -9.524 -1.751 1.00 0.00 C ATOM 0 H LEU A 35 9.218 -6.496 -0.182 1.00 0.00 H new ATOM 0 HA LEU A 35 10.341 -7.677 2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.892 -9.237 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.227 -9.739 0.799 1.00 0.00 H new ATOM 0 HG LEU A 35 11.359 -7.988 -1.325 1.00 0.00 H new ATOM 0 HD11 LEU A 35 12.498 -9.949 -2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 35 13.251 -9.544 -0.856 1.00 0.00 H new ATOM 0 HD13 LEU A 35 12.145 -10.933 -0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.126 -9.530 -2.823 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.695 -10.536 -1.419 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.080 -8.871 -1.543 1.00 0.00 H new ATOM 579 N PHE A 36 11.117 -5.262 0.600 1.00 0.00 N ATOM 580 CA PHE A 36 12.034 -4.182 0.257 1.00 0.00 C ATOM 581 C PHE A 36 11.391 -2.840 0.603 1.00 0.00 C ATOM 582 O PHE A 36 11.767 -2.275 1.651 1.00 0.00 O ATOM 583 CB PHE A 36 12.397 -4.285 -1.236 1.00 0.00 C ATOM 584 CG PHE A 36 13.197 -3.140 -1.839 1.00 0.00 C ATOM 585 CD1 PHE A 36 14.064 -2.353 -1.053 1.00 0.00 C ATOM 586 CD2 PHE A 36 13.069 -2.866 -3.214 1.00 0.00 C ATOM 587 CE1 PHE A 36 14.748 -1.268 -1.628 1.00 0.00 C ATOM 588 CE2 PHE A 36 13.758 -1.783 -3.789 1.00 0.00 C ATOM 589 CZ PHE A 36 14.590 -0.978 -2.994 1.00 0.00 C ATOM 590 OXT PHE A 36 10.543 -2.390 -0.196 1.00 0.00 O ATOM 0 H PHE A 36 10.141 -4.972 0.663 1.00 0.00 H new ATOM 0 HA PHE A 36 12.956 -4.262 0.832 1.00 0.00 H new ATOM 0 HB2 PHE A 36 12.962 -5.206 -1.383 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.471 -4.385 -1.802 1.00 0.00 H new ATOM 0 HD1 PHE A 36 14.203 -2.584 -0.007 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.439 -3.490 -3.830 1.00 0.00 H new ATOM 0 HE1 PHE A 36 15.396 -0.656 -1.019 1.00 0.00 H new ATOM 0 HE2 PHE A 36 13.647 -1.570 -4.842 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.108 -0.137 -3.432 1.00 0.00 H new TER 600 PHE A 36