USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 288 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 20 TYR OH : rot 150:sc= 0.282 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -135:sc= 0.435 (180deg=-0.573) USER MOD Set 2.1: A 9 THR OG1 : rot 72:sc= -0.116! USER MOD Set 2.2: A 23 ASN :FLIP amide:sc= 0.651 F(o=-1,f=0.54) USER MOD Set 3.1: A 22 ASN : amide:sc= -1.99 K(o=-2.5,f=-13!) USER MOD Set 3.2: A 25 THR OG1 : rot 180:sc= -0.498 USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0947 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.071 USER MOD Single : A 17 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0676) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -130:sc= -3.01! USER MOD Single : A 28 SER OG : rot 180:sc= -0.0176 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.52 K(o=-1.5,f=-5.8!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.258 1.770 -13.647 1.00 0.00 N ATOM 2 CA GLY A 1 -3.628 1.278 -12.290 1.00 0.00 C ATOM 3 C GLY A 1 -3.380 -0.222 -12.178 1.00 0.00 C ATOM 4 O GLY A 1 -2.663 -0.806 -12.991 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.627 2.592 -13.558 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.771 1.014 -14.169 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.118 2.048 -14.162 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.046 1.806 -11.535 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.678 1.494 -12.092 1.00 0.00 H new ATOM 10 N ALA A 2 -3.977 -0.839 -11.163 1.00 0.00 N ATOM 11 CA ALA A 2 -3.824 -2.272 -10.938 1.00 0.00 C ATOM 12 C ALA A 2 -4.865 -2.765 -9.943 1.00 0.00 C ATOM 13 O ALA A 2 -4.658 -2.701 -8.731 1.00 0.00 O ATOM 14 CB ALA A 2 -2.423 -2.572 -10.416 1.00 0.00 C ATOM 0 H ALA A 2 -4.572 -0.368 -10.482 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.970 -2.792 -11.885 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.318 -3.644 -10.251 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.684 -2.243 -11.147 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.264 -2.043 -9.476 1.00 0.00 H new ATOM 20 N THR A 3 -5.985 -3.259 -10.460 1.00 0.00 N ATOM 21 CA THR A 3 -7.061 -3.765 -9.614 1.00 0.00 C ATOM 22 C THR A 3 -7.646 -5.042 -10.207 1.00 0.00 C ATOM 23 O THR A 3 -8.848 -5.137 -10.452 1.00 0.00 O ATOM 24 CB THR A 3 -8.147 -2.699 -9.458 1.00 0.00 C ATOM 25 OG1 THR A 3 -7.877 -1.598 -10.313 1.00 0.00 O ATOM 26 CG2 THR A 3 -8.234 -2.228 -8.012 1.00 0.00 C ATOM 0 H THR A 3 -6.172 -3.320 -11.461 1.00 0.00 H new ATOM 0 HA THR A 3 -6.656 -3.999 -8.629 1.00 0.00 H new ATOM 0 HB THR A 3 -9.104 -3.139 -9.736 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.579 -0.922 -10.207 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.012 -1.470 -7.922 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.475 -3.074 -7.368 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.277 -1.803 -7.710 1.00 0.00 H new ATOM 34 N ALA A 4 -6.785 -6.030 -10.430 1.00 0.00 N ATOM 35 CA ALA A 4 -7.217 -7.306 -10.989 1.00 0.00 C ATOM 36 C ALA A 4 -7.409 -8.324 -9.875 1.00 0.00 C ATOM 37 O ALA A 4 -6.893 -9.440 -9.941 1.00 0.00 O ATOM 38 CB ALA A 4 -6.193 -7.819 -12.000 1.00 0.00 C ATOM 0 H ALA A 4 -5.786 -5.972 -10.233 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.167 -7.159 -11.502 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.530 -8.772 -12.408 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.086 -7.096 -12.808 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.231 -7.956 -11.506 1.00 0.00 H new ATOM 44 N VAL A 5 -8.160 -7.927 -8.854 1.00 0.00 N ATOM 45 CA VAL A 5 -8.437 -8.787 -7.716 1.00 0.00 C ATOM 46 C VAL A 5 -7.140 -9.166 -7.009 1.00 0.00 C ATOM 47 O VAL A 5 -6.182 -9.616 -7.638 1.00 0.00 O ATOM 48 CB VAL A 5 -9.180 -10.031 -8.192 1.00 0.00 C ATOM 49 CG1 VAL A 5 -9.333 -11.056 -7.070 1.00 0.00 C ATOM 50 CG2 VAL A 5 -10.547 -9.651 -8.753 1.00 0.00 C ATOM 0 H VAL A 5 -8.591 -7.004 -8.794 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.063 -8.253 -7.002 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.587 -10.490 -8.983 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.867 -11.929 -7.445 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.347 -11.358 -6.716 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.894 -10.613 -6.247 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.065 -10.549 -9.089 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.135 -9.161 -7.977 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.418 -8.970 -9.595 1.00 0.00 H new ATOM 60 N SER A 6 -7.119 -8.972 -5.695 1.00 0.00 N ATOM 61 CA SER A 6 -5.922 -9.290 -4.892 1.00 0.00 C ATOM 62 C SER A 6 -4.783 -8.347 -5.268 1.00 0.00 C ATOM 63 O SER A 6 -4.664 -7.268 -4.696 1.00 0.00 O ATOM 64 CB SER A 6 -5.515 -10.745 -5.119 1.00 0.00 C ATOM 65 OG SER A 6 -5.982 -11.564 -4.059 1.00 0.00 O ATOM 0 H SER A 6 -7.903 -8.601 -5.159 1.00 0.00 H new ATOM 0 HA SER A 6 -6.149 -9.156 -3.834 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.922 -11.099 -6.066 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.430 -10.818 -5.192 1.00 0.00 H new ATOM 0 HG SER A 6 -5.714 -12.493 -4.221 1.00 0.00 H new ATOM 71 N GLU A 7 -3.952 -8.749 -6.237 1.00 0.00 N ATOM 72 CA GLU A 7 -2.829 -7.943 -6.706 1.00 0.00 C ATOM 73 C GLU A 7 -2.160 -7.153 -5.579 1.00 0.00 C ATOM 74 O GLU A 7 -1.632 -6.064 -5.801 1.00 0.00 O ATOM 75 CB GLU A 7 -3.323 -6.990 -7.778 1.00 0.00 C ATOM 76 CG GLU A 7 -2.643 -7.263 -9.114 1.00 0.00 C ATOM 77 CD GLU A 7 -3.060 -6.219 -10.143 1.00 0.00 C ATOM 78 OE1 GLU A 7 -4.239 -6.227 -10.555 1.00 0.00 O ATOM 79 OE2 GLU A 7 -2.207 -5.395 -10.535 1.00 0.00 O ATOM 0 H GLU A 7 -4.043 -9.645 -6.716 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.076 -8.621 -7.108 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.403 -7.091 -7.889 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.129 -5.962 -7.472 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.560 -7.248 -8.989 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.909 -8.259 -9.468 1.00 0.00 H new ATOM 86 N TRP A 8 -2.194 -7.703 -4.375 1.00 0.00 N ATOM 87 CA TRP A 8 -1.601 -7.052 -3.212 1.00 0.00 C ATOM 88 C TRP A 8 -1.261 -8.078 -2.136 1.00 0.00 C ATOM 89 O TRP A 8 -1.999 -9.039 -1.924 1.00 0.00 O ATOM 90 CB TRP A 8 -2.582 -6.029 -2.660 1.00 0.00 C ATOM 91 CG TRP A 8 -2.640 -4.799 -3.506 1.00 0.00 C ATOM 92 CD1 TRP A 8 -3.546 -4.516 -4.489 1.00 0.00 C ATOM 93 CD2 TRP A 8 -1.734 -3.685 -3.453 1.00 0.00 C ATOM 94 NE1 TRP A 8 -3.243 -3.293 -5.024 1.00 0.00 N ATOM 95 CE2 TRP A 8 -2.145 -2.760 -4.418 1.00 0.00 C ATOM 96 CE3 TRP A 8 -0.617 -3.387 -2.678 1.00 0.00 C ATOM 97 CZ2 TRP A 8 -1.473 -1.562 -4.621 1.00 0.00 C ATOM 98 CZ3 TRP A 8 0.060 -2.197 -2.874 1.00 0.00 C ATOM 99 CH2 TRP A 8 -0.363 -1.290 -3.837 1.00 0.00 C ATOM 0 H TRP A 8 -2.628 -8.604 -4.175 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.679 -6.555 -3.514 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.575 -6.475 -2.599 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.291 -5.758 -1.645 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.365 -5.151 -4.793 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.767 -2.842 -5.774 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.280 -4.084 -1.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.807 -0.860 -5.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.927 -1.971 -2.272 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.177 -0.365 -3.976 1.00 0.00 H new ATOM 110 N THR A 9 -0.137 -7.865 -1.456 1.00 0.00 N ATOM 111 CA THR A 9 0.304 -8.767 -0.393 1.00 0.00 C ATOM 112 C THR A 9 0.548 -7.983 0.887 1.00 0.00 C ATOM 113 O THR A 9 1.054 -6.864 0.846 1.00 0.00 O ATOM 114 CB THR A 9 1.583 -9.481 -0.815 1.00 0.00 C ATOM 115 OG1 THR A 9 1.751 -9.383 -2.221 1.00 0.00 O ATOM 116 CG2 THR A 9 1.550 -10.946 -0.393 1.00 0.00 C ATOM 0 H THR A 9 0.486 -7.075 -1.622 1.00 0.00 H new ATOM 0 HA THR A 9 -0.475 -9.508 -0.212 1.00 0.00 H new ATOM 0 HB THR A 9 2.426 -9.000 -0.319 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.002 -8.466 -2.457 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.473 -11.435 -0.705 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.453 -11.010 0.691 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.700 -11.441 -0.863 1.00 0.00 H new ATOM 124 N GLU A 10 0.182 -8.568 2.023 1.00 0.00 N ATOM 125 CA GLU A 10 0.357 -7.912 3.318 1.00 0.00 C ATOM 126 C GLU A 10 1.694 -8.291 3.942 1.00 0.00 C ATOM 127 O GLU A 10 2.192 -9.399 3.753 1.00 0.00 O ATOM 128 CB GLU A 10 -0.782 -8.299 4.260 1.00 0.00 C ATOM 129 CG GLU A 10 -2.135 -8.226 3.559 1.00 0.00 C ATOM 130 CD GLU A 10 -3.209 -8.875 4.422 1.00 0.00 C ATOM 131 OE1 GLU A 10 -3.541 -8.309 5.487 1.00 0.00 O ATOM 132 OE2 GLU A 10 -3.717 -9.947 4.034 1.00 0.00 O ATOM 0 H GLU A 10 -0.238 -9.496 2.075 1.00 0.00 H new ATOM 0 HA GLU A 10 0.343 -6.834 3.159 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.619 -9.310 4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.782 -7.635 5.124 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.395 -7.186 3.362 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.080 -8.729 2.594 1.00 0.00 H new ATOM 139 N TYR A 11 2.265 -7.353 4.691 1.00 0.00 N ATOM 140 CA TYR A 11 3.543 -7.564 5.357 1.00 0.00 C ATOM 141 C TYR A 11 3.557 -6.855 6.705 1.00 0.00 C ATOM 142 O TYR A 11 3.065 -5.733 6.831 1.00 0.00 O ATOM 143 CB TYR A 11 4.669 -7.034 4.479 1.00 0.00 C ATOM 144 CG TYR A 11 5.113 -8.033 3.447 1.00 0.00 C ATOM 145 CD1 TYR A 11 6.084 -8.967 3.758 1.00 0.00 C ATOM 146 CD2 TYR A 11 4.545 -8.024 2.186 1.00 0.00 C ATOM 147 CE1 TYR A 11 6.488 -9.890 2.809 1.00 0.00 C ATOM 148 CE2 TYR A 11 4.947 -8.945 1.237 1.00 0.00 C ATOM 149 CZ TYR A 11 5.917 -9.876 1.553 1.00 0.00 C ATOM 150 OH TYR A 11 6.320 -10.793 0.608 1.00 0.00 O ATOM 0 H TYR A 11 1.857 -6.432 4.852 1.00 0.00 H new ATOM 0 HA TYR A 11 3.687 -8.632 5.523 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.338 -6.123 3.980 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.518 -6.763 5.107 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.528 -8.976 4.743 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.786 -7.296 1.942 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.248 -10.619 3.051 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.504 -8.937 0.252 1.00 0.00 H new ATOM 0 HH TYR A 11 5.820 -10.649 -0.222 1.00 0.00 H new ATOM 160 N LYS A 12 4.119 -7.512 7.716 1.00 0.00 N ATOM 161 CA LYS A 12 4.191 -6.941 9.056 1.00 0.00 C ATOM 162 C LYS A 12 5.614 -6.483 9.358 1.00 0.00 C ATOM 163 O LYS A 12 6.553 -7.280 9.324 1.00 0.00 O ATOM 164 CB LYS A 12 3.750 -7.980 10.090 1.00 0.00 C ATOM 165 CG LYS A 12 3.825 -7.420 11.506 1.00 0.00 C ATOM 166 CD LYS A 12 5.177 -7.728 12.140 1.00 0.00 C ATOM 167 CE LYS A 12 5.036 -8.736 13.277 1.00 0.00 C ATOM 168 NZ LYS A 12 4.626 -8.067 14.544 1.00 0.00 N ATOM 0 H LYS A 12 4.531 -8.441 7.632 1.00 0.00 H new ATOM 0 HA LYS A 12 3.525 -6.080 9.107 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.730 -8.298 9.876 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.383 -8.864 10.013 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.666 -6.342 11.484 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.028 -7.848 12.114 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.855 -8.122 11.383 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.622 -6.808 12.519 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.298 -9.492 13.007 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.983 -9.254 13.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.538 -8.777 15.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.343 -7.363 14.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.710 -7.593 14.406 1.00 0.00 H new ATOM 182 N THR A 13 5.768 -5.194 9.650 1.00 0.00 N ATOM 183 CA THR A 13 7.077 -4.627 9.956 1.00 0.00 C ATOM 184 C THR A 13 7.340 -4.671 11.455 1.00 0.00 C ATOM 185 O THR A 13 6.409 -4.772 12.255 1.00 0.00 O ATOM 186 CB THR A 13 7.144 -3.185 9.465 1.00 0.00 C ATOM 187 OG1 THR A 13 5.847 -2.610 9.470 1.00 0.00 O ATOM 188 CG2 THR A 13 7.739 -3.119 8.062 1.00 0.00 C ATOM 0 H THR A 13 5.001 -4.522 9.681 1.00 0.00 H new ATOM 0 HA THR A 13 7.839 -5.219 9.449 1.00 0.00 H new ATOM 0 HB THR A 13 7.789 -2.621 10.139 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.899 -1.683 9.155 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.777 -2.081 7.732 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.747 -3.533 8.074 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.118 -3.695 7.376 1.00 0.00 H new ATOM 196 N ALA A 14 8.611 -4.583 11.830 1.00 0.00 N ATOM 197 CA ALA A 14 8.998 -4.600 13.236 1.00 0.00 C ATOM 198 C ALA A 14 8.216 -3.543 14.004 1.00 0.00 C ATOM 199 O ALA A 14 7.950 -3.692 15.196 1.00 0.00 O ATOM 200 CB ALA A 14 10.495 -4.338 13.367 1.00 0.00 C ATOM 0 H ALA A 14 9.392 -4.499 11.179 1.00 0.00 H new ATOM 0 HA ALA A 14 8.772 -5.581 13.654 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.776 -4.352 14.420 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.048 -5.111 12.833 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.732 -3.363 12.941 1.00 0.00 H new ATOM 206 N ASP A 15 7.847 -2.475 13.304 1.00 0.00 N ATOM 207 CA ASP A 15 7.087 -1.385 13.904 1.00 0.00 C ATOM 208 C ASP A 15 5.709 -1.872 14.340 1.00 0.00 C ATOM 209 O ASP A 15 5.086 -1.284 15.222 1.00 0.00 O ATOM 210 CB ASP A 15 6.942 -0.244 12.899 1.00 0.00 C ATOM 211 CG ASP A 15 8.278 0.461 12.705 1.00 0.00 C ATOM 212 OD1 ASP A 15 9.238 0.135 13.435 1.00 0.00 O ATOM 213 OD2 ASP A 15 8.364 1.340 11.822 1.00 0.00 O ATOM 0 H ASP A 15 8.063 -2.341 12.316 1.00 0.00 H new ATOM 0 HA ASP A 15 7.622 -1.026 14.783 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.586 -0.633 11.945 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.195 0.468 13.251 1.00 0.00 H new ATOM 218 N GLY A 16 5.237 -2.949 13.714 1.00 0.00 N ATOM 219 CA GLY A 16 3.930 -3.512 14.041 1.00 0.00 C ATOM 220 C GLY A 16 2.853 -2.937 13.132 1.00 0.00 C ATOM 221 O GLY A 16 1.705 -2.769 13.543 1.00 0.00 O ATOM 0 H GLY A 16 5.739 -3.447 12.979 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.960 -4.597 13.937 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.687 -3.298 15.082 1.00 0.00 H new ATOM 225 N LYS A 17 3.229 -2.639 11.892 1.00 0.00 N ATOM 226 CA LYS A 17 2.291 -2.086 10.921 1.00 0.00 C ATOM 227 C LYS A 17 2.130 -3.031 9.741 1.00 0.00 C ATOM 228 O LYS A 17 3.099 -3.353 9.054 1.00 0.00 O ATOM 229 CB LYS A 17 2.776 -0.726 10.424 1.00 0.00 C ATOM 230 CG LYS A 17 1.831 0.387 10.866 1.00 0.00 C ATOM 231 CD LYS A 17 1.130 1.038 9.671 1.00 0.00 C ATOM 232 CE LYS A 17 -0.277 0.472 9.473 1.00 0.00 C ATOM 233 NZ LYS A 17 -1.212 0.973 10.520 1.00 0.00 N ATOM 0 H LYS A 17 4.176 -2.771 11.536 1.00 0.00 H new ATOM 0 HA LYS A 17 1.326 -1.962 11.413 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.778 -0.531 10.807 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.847 -0.737 9.336 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.085 -0.018 11.550 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.391 1.143 11.417 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.072 2.116 9.824 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.719 0.875 8.769 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.648 0.750 8.487 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.241 -0.617 9.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.193 0.788 10.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.021 0.485 11.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.075 1.996 10.647 1.00 0.00 H new ATOM 247 N THR A 18 0.899 -3.464 9.503 1.00 0.00 N ATOM 248 CA THR A 18 0.609 -4.362 8.394 1.00 0.00 C ATOM 249 C THR A 18 0.450 -3.560 7.112 1.00 0.00 C ATOM 250 O THR A 18 -0.629 -3.039 6.825 1.00 0.00 O ATOM 251 CB THR A 18 -0.665 -5.149 8.680 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.709 -5.525 10.047 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.746 -6.389 7.792 1.00 0.00 C ATOM 0 H THR A 18 0.086 -3.208 10.063 1.00 0.00 H new ATOM 0 HA THR A 18 1.436 -5.062 8.276 1.00 0.00 H new ATOM 0 HB THR A 18 -1.520 -4.511 8.458 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.532 -6.028 10.221 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.663 -6.936 8.013 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.747 -6.087 6.745 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.114 -7.031 7.984 1.00 0.00 H new ATOM 261 N TYR A 19 1.524 -3.465 6.337 1.00 0.00 N ATOM 262 CA TYR A 19 1.486 -2.726 5.081 1.00 0.00 C ATOM 263 C TYR A 19 1.213 -3.675 3.936 1.00 0.00 C ATOM 264 O TYR A 19 1.040 -4.876 4.144 1.00 0.00 O ATOM 265 CB TYR A 19 2.782 -1.944 4.846 1.00 0.00 C ATOM 266 CG TYR A 19 4.030 -2.789 4.795 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.571 -3.305 5.957 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.646 -3.033 3.581 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.725 -4.067 5.905 1.00 0.00 C ATOM 270 CE2 TYR A 19 5.800 -3.797 3.528 1.00 0.00 C ATOM 271 CZ TYR A 19 6.333 -4.312 4.690 1.00 0.00 C ATOM 272 OH TYR A 19 7.481 -5.071 4.638 1.00 0.00 O ATOM 0 H TYR A 19 2.427 -3.888 6.554 1.00 0.00 H new ATOM 0 HA TYR A 19 0.678 -1.997 5.138 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.693 -1.395 3.909 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.893 -1.205 5.639 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.093 -3.114 6.906 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.226 -2.627 2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.149 -4.469 6.813 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.280 -3.988 2.580 1.00 0.00 H new ATOM 0 HH TYR A 19 7.780 -5.149 3.708 1.00 0.00 H new ATOM 282 N TYR A 20 1.148 -3.139 2.727 1.00 0.00 N ATOM 283 CA TYR A 20 0.862 -3.969 1.567 1.00 0.00 C ATOM 284 C TYR A 20 1.907 -3.776 0.478 1.00 0.00 C ATOM 285 O TYR A 20 2.607 -2.764 0.446 1.00 0.00 O ATOM 286 CB TYR A 20 -0.531 -3.640 1.047 1.00 0.00 C ATOM 287 CG TYR A 20 -1.552 -3.603 2.155 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.933 -4.777 2.779 1.00 0.00 C ATOM 289 CD2 TYR A 20 -2.101 -2.400 2.555 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.865 -4.746 3.804 1.00 0.00 C ATOM 291 CE2 TYR A 20 -3.032 -2.368 3.579 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.410 -3.542 4.199 1.00 0.00 C ATOM 293 OH TYR A 20 -4.334 -3.512 5.217 1.00 0.00 O ATOM 0 H TYR A 20 1.287 -2.149 2.525 1.00 0.00 H new ATOM 0 HA TYR A 20 0.898 -5.017 1.865 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.510 -2.675 0.540 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.826 -4.383 0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.504 -5.718 2.467 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.803 -1.483 2.068 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.164 -5.662 4.292 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.461 -1.428 3.892 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.269 -2.658 5.693 1.00 0.00 H new ATOM 303 N TYR A 21 2.018 -4.762 -0.413 1.00 0.00 N ATOM 304 CA TYR A 21 2.989 -4.703 -1.499 1.00 0.00 C ATOM 305 C TYR A 21 2.382 -5.236 -2.788 1.00 0.00 C ATOM 306 O TYR A 21 2.137 -6.434 -2.916 1.00 0.00 O ATOM 307 CB TYR A 21 4.236 -5.522 -1.124 1.00 0.00 C ATOM 308 CG TYR A 21 5.136 -5.845 -2.303 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.853 -6.931 -3.119 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.244 -5.057 -2.571 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.670 -7.224 -4.196 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.061 -5.354 -3.650 1.00 0.00 C ATOM 313 CZ TYR A 21 6.771 -6.435 -4.457 1.00 0.00 C ATOM 314 OH TYR A 21 7.583 -6.726 -5.529 1.00 0.00 O ATOM 0 H TYR A 21 1.448 -5.608 -0.402 1.00 0.00 H new ATOM 0 HA TYR A 21 3.275 -3.663 -1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.811 -4.970 -0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.919 -6.454 -0.655 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.992 -7.549 -2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.471 -4.211 -1.939 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.446 -8.068 -4.831 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.924 -4.740 -3.859 1.00 0.00 H new ATOM 0 HH TYR A 21 8.518 -6.747 -5.235 1.00 0.00 H new ATOM 324 N ASN A 22 2.172 -4.352 -3.755 1.00 0.00 N ATOM 325 CA ASN A 22 1.638 -4.769 -5.040 1.00 0.00 C ATOM 326 C ASN A 22 2.725 -5.543 -5.759 1.00 0.00 C ATOM 327 O ASN A 22 3.817 -5.025 -5.963 1.00 0.00 O ATOM 328 CB ASN A 22 1.211 -3.560 -5.869 1.00 0.00 C ATOM 329 CG ASN A 22 0.668 -4.017 -7.216 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.362 -4.685 -7.982 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.576 -3.654 -7.505 1.00 0.00 N ATOM 0 H ASN A 22 2.362 -3.353 -3.674 1.00 0.00 H new ATOM 0 HA ASN A 22 0.755 -5.392 -4.895 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.449 -2.993 -5.334 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.060 -2.892 -6.017 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.994 -3.929 -8.394 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.113 -3.100 -6.838 1.00 0.00 H new ATOM 338 N ASN A 23 2.440 -6.788 -6.106 1.00 0.00 N ATOM 339 CA ASN A 23 3.423 -7.639 -6.769 1.00 0.00 C ATOM 340 C ASN A 23 3.517 -7.306 -8.245 1.00 0.00 C ATOM 341 O ASN A 23 4.576 -6.928 -8.745 1.00 0.00 O ATOM 342 CB ASN A 23 3.064 -9.117 -6.619 1.00 0.00 C ATOM 343 CG ASN A 23 2.334 -9.383 -5.310 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.015 -9.246 -5.340 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.951 -9.709 -4.296 1.00 0.00 N flip ATOM 0 H ASN A 23 1.538 -7.234 -5.941 1.00 0.00 H new ATOM 0 HA ASN A 23 4.384 -7.452 -6.291 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.438 -9.427 -7.456 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.972 -9.719 -6.660 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.966 -9.801 -4.324 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.447 -9.887 -3.427 1.00 0.00 H new ATOM 352 N ARG A 24 2.398 -7.463 -8.944 1.00 0.00 N ATOM 353 CA ARG A 24 2.335 -7.200 -10.378 1.00 0.00 C ATOM 354 C ARG A 24 3.106 -5.933 -10.745 1.00 0.00 C ATOM 355 O ARG A 24 3.627 -5.811 -11.854 1.00 0.00 O ATOM 356 CB ARG A 24 0.879 -7.061 -10.818 1.00 0.00 C ATOM 357 CG ARG A 24 0.403 -8.303 -11.570 1.00 0.00 C ATOM 358 CD ARG A 24 0.233 -9.495 -10.629 1.00 0.00 C ATOM 359 NE ARG A 24 0.930 -10.663 -11.158 1.00 0.00 N ATOM 360 CZ ARG A 24 0.699 -11.886 -10.691 1.00 0.00 C ATOM 361 NH1 ARG A 24 0.796 -12.132 -9.392 1.00 0.00 N ATOM 362 NH2 ARG A 24 0.371 -12.865 -11.525 1.00 0.00 N ATOM 0 H ARG A 24 1.516 -7.774 -8.537 1.00 0.00 H new ATOM 0 HA ARG A 24 2.796 -8.042 -10.895 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.247 -6.898 -9.945 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.772 -6.184 -11.456 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.545 -8.090 -12.064 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.120 -8.554 -12.351 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.624 -9.246 -9.642 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.826 -9.721 -10.505 1.00 0.00 H new ATOM 0 HE ARG A 24 1.612 -10.538 -11.906 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.048 -11.382 -8.748 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.618 -13.071 -9.036 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.296 -12.679 -12.525 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.194 -13.803 -11.166 1.00 0.00 H new ATOM 376 N THR A 25 3.162 -4.988 -9.811 1.00 0.00 N ATOM 377 CA THR A 25 3.853 -3.727 -10.035 1.00 0.00 C ATOM 378 C THR A 25 5.059 -3.584 -9.114 1.00 0.00 C ATOM 379 O THR A 25 5.968 -2.802 -9.390 1.00 0.00 O ATOM 380 CB THR A 25 2.886 -2.575 -9.793 1.00 0.00 C ATOM 381 OG1 THR A 25 2.734 -2.361 -8.398 1.00 0.00 O ATOM 382 CG2 THR A 25 1.525 -2.859 -10.429 1.00 0.00 C ATOM 0 H THR A 25 2.735 -5.075 -8.889 1.00 0.00 H new ATOM 0 HA THR A 25 4.210 -3.708 -11.065 1.00 0.00 H new ATOM 0 HB THR A 25 3.297 -1.678 -10.256 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.113 -1.618 -8.247 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.854 -2.021 -10.241 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.647 -2.993 -11.504 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.103 -3.766 -9.996 1.00 0.00 H new ATOM 390 N LEU A 26 5.053 -4.326 -8.013 1.00 0.00 N ATOM 391 CA LEU A 26 6.139 -4.272 -7.037 1.00 0.00 C ATOM 392 C LEU A 26 6.165 -2.909 -6.364 1.00 0.00 C ATOM 393 O LEU A 26 7.214 -2.277 -6.248 1.00 0.00 O ATOM 394 CB LEU A 26 7.475 -4.559 -7.714 1.00 0.00 C ATOM 395 CG LEU A 26 7.471 -5.953 -8.328 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.170 -5.879 -9.819 1.00 0.00 C ATOM 397 CD2 LEU A 26 8.801 -6.654 -8.078 1.00 0.00 C ATOM 0 H LEU A 26 4.305 -4.976 -7.771 1.00 0.00 H new ATOM 0 HA LEU A 26 5.969 -5.034 -6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.665 -3.815 -8.487 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.283 -4.477 -6.987 1.00 0.00 H new ATOM 0 HG LEU A 26 6.685 -6.537 -7.850 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.171 -6.884 -10.241 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.192 -5.423 -9.970 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.931 -5.277 -10.314 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.778 -7.648 -8.524 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.608 -6.074 -8.526 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.970 -6.742 -7.005 1.00 0.00 H new ATOM 409 N GLU A 27 4.993 -2.463 -5.919 1.00 0.00 N ATOM 410 CA GLU A 27 4.860 -1.172 -5.252 1.00 0.00 C ATOM 411 C GLU A 27 4.329 -1.363 -3.837 1.00 0.00 C ATOM 412 O GLU A 27 3.269 -1.956 -3.636 1.00 0.00 O ATOM 413 CB GLU A 27 3.918 -0.271 -6.046 1.00 0.00 C ATOM 414 CG GLU A 27 3.760 1.094 -5.380 1.00 0.00 C ATOM 415 CD GLU A 27 2.919 2.014 -6.256 1.00 0.00 C ATOM 416 OE1 GLU A 27 1.688 1.815 -6.316 1.00 0.00 O ATOM 417 OE2 GLU A 27 3.494 2.930 -6.879 1.00 0.00 O ATOM 0 H GLU A 27 4.118 -2.980 -6.009 1.00 0.00 H new ATOM 0 HA GLU A 27 5.841 -0.701 -5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.302 -0.142 -7.058 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.943 -0.750 -6.134 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.288 0.978 -4.404 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.740 1.539 -5.209 1.00 0.00 H new ATOM 424 N SER A 28 5.072 -0.858 -2.858 1.00 0.00 N ATOM 425 CA SER A 28 4.675 -0.974 -1.456 1.00 0.00 C ATOM 426 C SER A 28 3.955 0.290 -1.005 1.00 0.00 C ATOM 427 O SER A 28 4.283 1.392 -1.444 1.00 0.00 O ATOM 428 CB SER A 28 5.907 -1.207 -0.585 1.00 0.00 C ATOM 429 OG SER A 28 6.052 -2.586 -0.286 1.00 0.00 O ATOM 0 H SER A 28 5.952 -0.364 -3.007 1.00 0.00 H new ATOM 0 HA SER A 28 3.997 -1.821 -1.352 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.797 -0.845 -1.100 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.819 -0.636 0.339 1.00 0.00 H new ATOM 0 HG SER A 28 6.847 -2.718 0.271 1.00 0.00 H new ATOM 435 N THR A 29 2.971 0.125 -0.128 1.00 0.00 N ATOM 436 CA THR A 29 2.204 1.259 0.378 1.00 0.00 C ATOM 437 C THR A 29 1.721 0.994 1.798 1.00 0.00 C ATOM 438 O THR A 29 1.556 -0.156 2.212 1.00 0.00 O ATOM 439 CB THR A 29 1.012 1.533 -0.532 1.00 0.00 C ATOM 440 OG1 THR A 29 0.323 2.693 -0.093 1.00 0.00 O ATOM 441 CG2 THR A 29 0.063 0.339 -0.554 1.00 0.00 C ATOM 0 H THR A 29 2.686 -0.780 0.247 1.00 0.00 H new ATOM 0 HA THR A 29 2.854 2.134 0.391 1.00 0.00 H new ATOM 0 HB THR A 29 1.382 1.697 -1.544 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.440 2.863 -0.684 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.780 0.556 -1.210 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.592 -0.540 -0.923 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.302 0.146 0.455 1.00 0.00 H new ATOM 449 N TRP A 30 1.498 2.076 2.538 1.00 0.00 N ATOM 450 CA TRP A 30 1.035 1.994 3.915 1.00 0.00 C ATOM 451 C TRP A 30 -0.484 2.026 3.964 1.00 0.00 C ATOM 452 O TRP A 30 -1.103 1.402 4.826 1.00 0.00 O ATOM 453 CB TRP A 30 1.608 3.165 4.699 1.00 0.00 C ATOM 454 CG TRP A 30 3.086 3.038 4.906 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.066 3.824 4.365 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.755 2.047 5.707 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.281 3.370 4.799 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.129 2.290 5.616 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.320 0.982 6.491 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.060 1.505 6.279 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.244 0.190 7.157 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.603 0.448 7.053 1.00 0.00 C ATOM 0 H TRP A 30 1.633 3.029 2.200 1.00 0.00 H new ATOM 0 HA TRP A 30 1.372 1.056 4.356 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.395 4.094 4.169 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.111 3.230 5.667 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.907 4.664 3.705 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.178 3.783 4.546 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.264 0.773 6.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.117 1.712 6.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.902 -0.636 7.763 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.310 -0.178 7.578 1.00 0.00 H new ATOM 473 N GLU A 31 -1.078 2.764 3.034 1.00 0.00 N ATOM 474 CA GLU A 31 -2.529 2.890 2.967 1.00 0.00 C ATOM 475 C GLU A 31 -3.136 1.748 2.159 1.00 0.00 C ATOM 476 O GLU A 31 -2.660 1.417 1.073 1.00 0.00 O ATOM 477 CB GLU A 31 -2.906 4.228 2.336 1.00 0.00 C ATOM 478 CG GLU A 31 -3.151 5.291 3.403 1.00 0.00 C ATOM 479 CD GLU A 31 -4.381 4.936 4.228 1.00 0.00 C ATOM 480 OE1 GLU A 31 -5.507 5.222 3.770 1.00 0.00 O ATOM 481 OE2 GLU A 31 -4.216 4.373 5.330 1.00 0.00 O ATOM 0 H GLU A 31 -0.576 3.285 2.315 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.925 2.843 3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.109 4.556 1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.802 4.107 1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.280 5.372 4.053 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.289 6.264 2.932 1.00 0.00 H new ATOM 488 N LYS A 32 -4.199 1.156 2.697 1.00 0.00 N ATOM 489 CA LYS A 32 -4.893 0.056 2.032 1.00 0.00 C ATOM 490 C LYS A 32 -5.626 0.584 0.797 1.00 0.00 C ATOM 491 O LYS A 32 -6.231 1.655 0.846 1.00 0.00 O ATOM 492 CB LYS A 32 -5.870 -0.586 3.019 1.00 0.00 C ATOM 493 CG LYS A 32 -6.252 -2.005 2.598 1.00 0.00 C ATOM 494 CD LYS A 32 -7.469 -2.501 3.374 1.00 0.00 C ATOM 495 CE LYS A 32 -7.202 -2.503 4.876 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.175 -3.890 5.420 1.00 0.00 N ATOM 0 H LYS A 32 -4.600 1.421 3.596 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.178 -0.699 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.421 -0.610 4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.769 0.026 3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.466 -2.025 1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.410 -2.677 2.768 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.327 -1.865 3.155 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.727 -3.508 3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.250 -2.012 5.079 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.973 -1.925 5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.725 -3.928 6.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.589 -4.544 4.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.192 -4.168 5.613 1.00 0.00 H new ATOM 510 N PRO A 33 -5.556 -0.141 -0.337 1.00 0.00 N ATOM 511 CA PRO A 33 -6.189 0.284 -1.589 1.00 0.00 C ATOM 512 C PRO A 33 -7.659 -0.117 -1.699 1.00 0.00 C ATOM 513 O PRO A 33 -8.071 -0.737 -2.680 1.00 0.00 O ATOM 514 CB PRO A 33 -5.363 -0.407 -2.658 1.00 0.00 C ATOM 515 CG PRO A 33 -4.744 -1.603 -1.999 1.00 0.00 C ATOM 516 CD PRO A 33 -4.862 -1.425 -0.499 1.00 0.00 C ATOM 0 HA PRO A 33 -6.204 1.371 -1.673 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.987 -0.706 -3.500 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.597 0.261 -3.051 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.249 -2.516 -2.315 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.698 -1.700 -2.290 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.425 -2.241 -0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.882 -1.410 -0.022 1.00 0.00 H new ATOM 524 N GLN A 34 -8.440 0.275 -0.696 1.00 0.00 N ATOM 525 CA GLN A 34 -9.884 0.011 -0.638 1.00 0.00 C ATOM 526 C GLN A 34 -10.290 -1.289 -1.341 1.00 0.00 C ATOM 527 O GLN A 34 -11.368 -1.365 -1.932 1.00 0.00 O ATOM 528 CB GLN A 34 -10.628 1.189 -1.262 1.00 0.00 C ATOM 529 CG GLN A 34 -11.242 2.101 -0.189 1.00 0.00 C ATOM 530 CD GLN A 34 -12.168 1.297 0.715 1.00 0.00 C ATOM 531 OE1 GLN A 34 -12.372 0.102 0.506 1.00 0.00 O ATOM 532 NE2 GLN A 34 -12.730 1.957 1.722 1.00 0.00 N ATOM 0 H GLN A 34 -8.089 0.791 0.111 1.00 0.00 H new ATOM 0 HA GLN A 34 -10.151 -0.108 0.412 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.942 1.766 -1.882 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.415 0.817 -1.918 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.451 2.561 0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.797 2.911 -0.663 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.531 2.948 1.856 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.360 1.472 2.361 1.00 0.00 H new ATOM 541 N GLU A 35 -9.446 -2.314 -1.269 1.00 0.00 N ATOM 542 CA GLU A 35 -9.765 -3.598 -1.898 1.00 0.00 C ATOM 543 C GLU A 35 -8.990 -4.736 -1.237 1.00 0.00 C ATOM 544 O GLU A 35 -8.751 -5.775 -1.850 1.00 0.00 O ATOM 545 CB GLU A 35 -9.503 -3.530 -3.415 1.00 0.00 C ATOM 546 CG GLU A 35 -8.074 -3.948 -3.799 1.00 0.00 C ATOM 547 CD GLU A 35 -8.082 -5.348 -4.400 1.00 0.00 C ATOM 548 OE1 GLU A 35 -9.100 -6.056 -4.246 1.00 0.00 O ATOM 549 OE2 GLU A 35 -7.071 -5.734 -5.023 1.00 0.00 O ATOM 0 H GLU A 35 -8.547 -2.286 -0.789 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.825 -3.806 -1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -10.215 -4.175 -3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.684 -2.513 -3.764 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.659 -3.239 -4.515 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.431 -3.925 -2.919 1.00 0.00 H new ATOM 556 N LEU A 36 -8.601 -4.534 0.014 1.00 0.00 N ATOM 557 CA LEU A 36 -7.854 -5.542 0.751 1.00 0.00 C ATOM 558 C LEU A 36 -8.401 -5.681 2.165 1.00 0.00 C ATOM 559 O LEU A 36 -7.657 -5.946 3.108 1.00 0.00 O ATOM 560 CB LEU A 36 -6.376 -5.160 0.789 1.00 0.00 C ATOM 561 CG LEU A 36 -5.501 -6.327 1.241 1.00 0.00 C ATOM 562 CD1 LEU A 36 -5.802 -7.583 0.424 1.00 0.00 C ATOM 563 CD2 LEU A 36 -4.026 -5.961 1.121 1.00 0.00 C ATOM 0 H LEU A 36 -8.791 -3.681 0.540 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.961 -6.502 0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.060 -4.831 -0.201 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.236 -4.317 1.465 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.728 -6.537 2.286 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.166 -8.400 0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.848 -7.859 0.554 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.607 -7.387 -0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.415 -6.803 1.447 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.793 -5.724 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.814 -5.095 1.747 1.00 0.00 H new ATOM 575 N LYS A 37 -9.710 -5.501 2.301 1.00 0.00 N ATOM 576 CA LYS A 37 -10.370 -5.605 3.596 1.00 0.00 C ATOM 577 C LYS A 37 -11.177 -6.894 3.680 1.00 0.00 C ATOM 578 O LYS A 37 -11.588 -7.409 2.617 1.00 0.00 O ATOM 579 CB LYS A 37 -11.283 -4.404 3.807 1.00 0.00 C ATOM 580 CG LYS A 37 -10.469 -3.137 4.038 1.00 0.00 C ATOM 581 CD LYS A 37 -11.137 -2.237 5.068 1.00 0.00 C ATOM 582 CE LYS A 37 -10.241 -2.031 6.284 1.00 0.00 C ATOM 583 NZ LYS A 37 -11.024 -2.099 7.551 1.00 0.00 N ATOM 584 OXT LYS A 37 -11.397 -7.388 4.805 1.00 0.00 O ATOM 0 H LYS A 37 -10.337 -5.282 1.527 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.610 -5.620 4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.927 -4.274 2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.935 -4.583 4.662 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.467 -3.401 4.377 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.356 -2.597 3.098 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.369 -1.272 4.616 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.083 -2.678 5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.460 -2.791 6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.744 -1.064 6.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.387 -1.955 8.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.754 -1.358 7.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.478 -3.031 7.629 1.00 0.00 H new TER 598 LYS A 37