USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.171 X(o=-0.17,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.3 K(o=-1.3,f=-5.2!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.1) USER MOD Single : A 19 TYR OH : rot 130:sc= -1.04 USER MOD Single : A 21 ASN : amide:sc= -0.028 X(o=-0.028,f=0) USER MOD Single : B 1 PHE N :NH3+ -155:sc= 1.27 (180deg=0.19) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -5.58 K(o=-5.6,f=-7.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00438 USER MOD Single : B 10 HIS : no HD1:sc= -0.0189 X(o=-0.019,f=-0.0099) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.856 8.747 10.495 1.00 0.00 N ATOM 2 CA GLY A 1 0.175 7.724 10.823 1.00 0.00 C ATOM 3 C GLY A 1 -0.089 6.453 10.014 1.00 0.00 C ATOM 4 O GLY A 1 -0.242 5.379 10.564 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.676 9.611 11.046 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.814 8.969 9.480 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.799 8.377 10.730 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.169 8.110 10.599 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.153 7.500 11.889 1.00 0.00 H new ATOM 10 N ILE A 2 -0.140 6.570 8.711 1.00 0.00 N ATOM 11 CA ILE A 2 -0.393 5.371 7.858 1.00 0.00 C ATOM 12 C ILE A 2 0.543 5.408 6.634 1.00 0.00 C ATOM 13 O ILE A 2 1.302 4.483 6.408 1.00 0.00 O ATOM 14 CB ILE A 2 -1.884 5.340 7.448 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.135 4.224 6.427 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.312 6.680 6.844 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.635 3.927 6.350 1.00 0.00 C ATOM 0 H ILE A 2 -0.017 7.445 8.202 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.181 4.456 8.411 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.472 5.151 8.346 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.762 4.523 5.447 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.590 3.325 6.715 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.364 6.633 6.564 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.167 7.473 7.578 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.710 6.889 5.960 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.812 3.134 5.624 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.994 3.610 7.329 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.169 4.826 6.042 1.00 0.00 H new ATOM 29 N VAL A 3 0.510 6.461 5.855 1.00 0.00 N ATOM 30 CA VAL A 3 1.410 6.549 4.665 1.00 0.00 C ATOM 31 C VAL A 3 2.701 7.273 5.048 1.00 0.00 C ATOM 32 O VAL A 3 3.742 7.052 4.458 1.00 0.00 O ATOM 33 CB VAL A 3 0.700 7.304 3.543 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.558 7.261 2.274 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.658 6.648 3.266 1.00 0.00 C ATOM 0 H VAL A 3 -0.103 7.265 5.993 1.00 0.00 H new ATOM 0 HA VAL A 3 1.656 5.545 4.320 1.00 0.00 H new ATOM 0 HB VAL A 3 0.548 8.341 3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.051 7.800 1.474 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.523 7.728 2.471 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.711 6.225 1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.165 7.186 2.465 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.507 5.611 2.967 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.268 6.680 4.168 1.00 0.00 H new ATOM 45 N GLU A 4 2.644 8.137 6.031 1.00 0.00 N ATOM 46 CA GLU A 4 3.865 8.881 6.454 1.00 0.00 C ATOM 47 C GLU A 4 4.561 8.126 7.594 1.00 0.00 C ATOM 48 O GLU A 4 5.019 8.717 8.553 1.00 0.00 O ATOM 49 CB GLU A 4 3.468 10.282 6.929 1.00 0.00 C ATOM 50 CG GLU A 4 3.563 11.264 5.759 1.00 0.00 C ATOM 51 CD GLU A 4 2.207 11.356 5.056 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.825 10.388 4.419 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.574 12.393 5.165 1.00 0.00 O ATOM 0 H GLU A 4 1.800 8.358 6.559 1.00 0.00 H new ATOM 0 HA GLU A 4 4.550 8.965 5.610 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.453 10.269 7.325 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.122 10.602 7.740 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.865 12.247 6.120 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.327 10.934 5.055 1.00 0.00 H new ATOM 60 N GLN A 5 4.647 6.822 7.488 1.00 0.00 N ATOM 61 CA GLN A 5 5.314 6.018 8.549 1.00 0.00 C ATOM 62 C GLN A 5 6.460 5.227 7.918 1.00 0.00 C ATOM 63 O GLN A 5 7.565 5.208 8.426 1.00 0.00 O ATOM 64 CB GLN A 5 4.302 5.053 9.179 1.00 0.00 C ATOM 65 CG GLN A 5 4.538 4.962 10.694 1.00 0.00 C ATOM 66 CD GLN A 5 5.104 3.583 11.052 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.466 2.812 11.742 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.284 3.240 10.612 1.00 0.00 N ATOM 0 H GLN A 5 4.280 6.281 6.705 1.00 0.00 H new ATOM 0 HA GLN A 5 5.703 6.677 9.325 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.287 5.397 8.981 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.398 4.066 8.727 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.230 5.742 11.011 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.602 5.130 11.227 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.820 3.886 10.033 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.670 2.326 10.847 1.00 0.00 H new ATOM 77 N CYS A 6 6.203 4.584 6.806 1.00 0.00 N ATOM 78 CA CYS A 6 7.273 3.800 6.127 1.00 0.00 C ATOM 79 C CYS A 6 7.396 4.253 4.669 1.00 0.00 C ATOM 80 O CYS A 6 7.836 3.507 3.818 1.00 0.00 O ATOM 81 CB CYS A 6 6.925 2.311 6.175 1.00 0.00 C ATOM 82 SG CYS A 6 7.171 1.693 7.859 1.00 0.00 S ATOM 0 H CYS A 6 5.296 4.570 6.341 1.00 0.00 H new ATOM 0 HA CYS A 6 8.222 3.966 6.637 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.891 2.157 5.866 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.552 1.757 5.477 1.00 0.00 H new ATOM 87 N CYS A 7 7.011 5.472 4.376 1.00 0.00 N ATOM 88 CA CYS A 7 7.109 5.976 2.973 1.00 0.00 C ATOM 89 C CYS A 7 8.583 6.028 2.550 1.00 0.00 C ATOM 90 O CYS A 7 8.982 5.409 1.581 1.00 0.00 O ATOM 91 CB CYS A 7 6.509 7.384 2.894 1.00 0.00 C ATOM 92 SG CYS A 7 5.664 7.605 1.306 1.00 0.00 S ATOM 0 H CYS A 7 6.633 6.139 5.049 1.00 0.00 H new ATOM 0 HA CYS A 7 6.562 5.308 2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.807 7.536 3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.295 8.131 3.005 1.00 0.00 H new ATOM 97 N THR A 8 9.392 6.771 3.270 1.00 0.00 N ATOM 98 CA THR A 8 10.840 6.877 2.912 1.00 0.00 C ATOM 99 C THR A 8 11.560 5.566 3.243 1.00 0.00 C ATOM 100 O THR A 8 12.482 5.167 2.554 1.00 0.00 O ATOM 101 CB THR A 8 11.482 8.034 3.689 1.00 0.00 C ATOM 102 OG1 THR A 8 12.885 8.031 3.463 1.00 0.00 O ATOM 103 CG2 THR A 8 11.206 7.883 5.185 1.00 0.00 C ATOM 0 H THR A 8 9.110 7.308 4.090 1.00 0.00 H new ATOM 0 HA THR A 8 10.929 7.069 1.843 1.00 0.00 H new ATOM 0 HB THR A 8 11.054 8.975 3.344 1.00 0.00 H new ATOM 0 HG1 THR A 8 13.297 8.770 3.957 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.667 8.710 5.725 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.130 7.890 5.359 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.624 6.941 5.539 1.00 0.00 H new ATOM 111 N SER A 9 11.147 4.893 4.287 1.00 0.00 N ATOM 112 CA SER A 9 11.801 3.604 4.661 1.00 0.00 C ATOM 113 C SER A 9 11.143 2.470 3.877 1.00 0.00 C ATOM 114 O SER A 9 10.087 2.644 3.302 1.00 0.00 O ATOM 115 CB SER A 9 11.628 3.360 6.161 1.00 0.00 C ATOM 116 OG SER A 9 12.642 4.058 6.869 1.00 0.00 O ATOM 0 H SER A 9 10.383 5.182 4.898 1.00 0.00 H new ATOM 0 HA SER A 9 12.865 3.646 4.426 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.644 3.698 6.485 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.686 2.293 6.377 1.00 0.00 H new ATOM 0 HG SER A 9 12.533 3.905 7.831 1.00 0.00 H new ATOM 122 N ILE A 10 11.754 1.313 3.841 1.00 0.00 N ATOM 123 CA ILE A 10 11.150 0.172 3.082 1.00 0.00 C ATOM 124 C ILE A 10 10.682 -0.897 4.075 1.00 0.00 C ATOM 125 O ILE A 10 11.248 -1.970 4.167 1.00 0.00 O ATOM 126 CB ILE A 10 12.165 -0.445 2.091 1.00 0.00 C ATOM 127 CG1 ILE A 10 13.247 0.574 1.694 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.421 -0.886 0.830 1.00 0.00 C ATOM 129 CD1 ILE A 10 14.296 -0.099 0.806 1.00 0.00 C ATOM 0 H ILE A 10 12.641 1.108 4.301 1.00 0.00 H new ATOM 0 HA ILE A 10 10.305 0.547 2.505 1.00 0.00 H new ATOM 0 HB ILE A 10 12.647 -1.293 2.576 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.793 1.412 1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.721 0.981 2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.128 -1.323 0.124 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.666 -1.627 1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.938 -0.023 0.372 1.00 0.00 H new ATOM 0 HD11 ILE A 10 15.059 0.629 0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 10 14.760 -0.922 1.350 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.818 -0.484 -0.095 1.00 0.00 H new ATOM 141 N CYS A 11 9.649 -0.602 4.822 1.00 0.00 N ATOM 142 CA CYS A 11 9.129 -1.584 5.819 1.00 0.00 C ATOM 143 C CYS A 11 8.585 -2.817 5.095 1.00 0.00 C ATOM 144 O CYS A 11 8.590 -2.886 3.880 1.00 0.00 O ATOM 145 CB CYS A 11 8.000 -0.938 6.627 1.00 0.00 C ATOM 146 SG CYS A 11 8.680 0.364 7.683 1.00 0.00 S ATOM 0 H CYS A 11 9.141 0.282 4.783 1.00 0.00 H new ATOM 0 HA CYS A 11 9.938 -1.881 6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.250 -0.521 5.955 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.499 -1.690 7.236 1.00 0.00 H new ATOM 151 N SER A 12 8.113 -3.787 5.837 1.00 0.00 N ATOM 152 CA SER A 12 7.558 -5.018 5.206 1.00 0.00 C ATOM 153 C SER A 12 6.203 -4.692 4.573 1.00 0.00 C ATOM 154 O SER A 12 5.254 -4.351 5.255 1.00 0.00 O ATOM 155 CB SER A 12 7.382 -6.102 6.270 1.00 0.00 C ATOM 156 OG SER A 12 8.640 -6.377 6.873 1.00 0.00 O ATOM 0 H SER A 12 8.089 -3.777 6.857 1.00 0.00 H new ATOM 0 HA SER A 12 8.242 -5.377 4.437 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.668 -5.774 7.025 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.976 -7.008 5.819 1.00 0.00 H new ATOM 0 HG SER A 12 8.530 -7.070 7.557 1.00 0.00 H new ATOM 162 N LEU A 13 6.115 -4.785 3.272 1.00 0.00 N ATOM 163 CA LEU A 13 4.833 -4.468 2.575 1.00 0.00 C ATOM 164 C LEU A 13 3.763 -5.527 2.883 1.00 0.00 C ATOM 165 O LEU A 13 2.612 -5.360 2.524 1.00 0.00 O ATOM 166 CB LEU A 13 5.088 -4.396 1.057 1.00 0.00 C ATOM 167 CG LEU A 13 4.766 -2.991 0.524 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.295 -2.662 0.786 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.657 -1.948 1.211 1.00 0.00 C ATOM 0 H LEU A 13 6.880 -5.068 2.659 1.00 0.00 H new ATOM 0 HA LEU A 13 4.464 -3.507 2.933 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.128 -4.642 0.845 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.474 -5.136 0.543 1.00 0.00 H new ATOM 0 HG LEU A 13 4.956 -2.970 -0.549 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.072 -1.665 0.406 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.663 -3.392 0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.100 -2.694 1.858 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.420 -0.956 0.825 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.481 -1.971 2.286 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.704 -2.175 1.010 1.00 0.00 H new ATOM 181 N TYR A 14 4.117 -6.611 3.538 1.00 0.00 N ATOM 182 CA TYR A 14 3.095 -7.653 3.858 1.00 0.00 C ATOM 183 C TYR A 14 2.076 -7.096 4.879 1.00 0.00 C ATOM 184 O TYR A 14 0.991 -7.625 5.031 1.00 0.00 O ATOM 185 CB TYR A 14 3.802 -8.924 4.396 1.00 0.00 C ATOM 186 CG TYR A 14 4.116 -8.823 5.880 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.663 -7.649 6.414 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.847 -9.911 6.713 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.939 -7.570 7.785 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.122 -9.832 8.083 1.00 0.00 C ATOM 191 CZ TYR A 14 4.669 -8.659 8.619 1.00 0.00 C ATOM 192 OH TYR A 14 4.941 -8.579 9.969 1.00 0.00 O ATOM 0 H TYR A 14 5.063 -6.815 3.861 1.00 0.00 H new ATOM 0 HA TYR A 14 2.548 -7.924 2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.168 -9.793 4.219 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.726 -9.086 3.841 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.871 -6.807 5.770 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.426 -10.815 6.299 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.361 -6.666 8.199 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.913 -10.674 8.726 1.00 0.00 H new ATOM 0 HH TYR A 14 4.693 -9.422 10.403 1.00 0.00 H new ATOM 202 N GLN A 15 2.423 -6.037 5.578 1.00 0.00 N ATOM 203 CA GLN A 15 1.486 -5.451 6.589 1.00 0.00 C ATOM 204 C GLN A 15 0.278 -4.797 5.898 1.00 0.00 C ATOM 205 O GLN A 15 -0.686 -4.438 6.548 1.00 0.00 O ATOM 206 CB GLN A 15 2.233 -4.394 7.410 1.00 0.00 C ATOM 207 CG GLN A 15 1.637 -4.316 8.823 1.00 0.00 C ATOM 208 CD GLN A 15 0.773 -3.059 8.952 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.193 -2.605 7.988 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.665 -2.474 10.115 1.00 0.00 N ATOM 0 H GLN A 15 3.317 -5.554 5.490 1.00 0.00 H new ATOM 0 HA GLN A 15 1.125 -6.249 7.238 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.292 -4.645 7.466 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.161 -3.423 6.921 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.037 -5.203 9.024 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.436 -4.297 9.564 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.153 -2.856 10.925 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.093 -1.635 10.213 1.00 0.00 H new ATOM 219 N LEU A 16 0.316 -4.639 4.595 1.00 0.00 N ATOM 220 CA LEU A 16 -0.835 -4.006 3.881 1.00 0.00 C ATOM 221 C LEU A 16 -2.089 -4.890 3.983 1.00 0.00 C ATOM 222 O LEU A 16 -3.176 -4.455 3.657 1.00 0.00 O ATOM 223 CB LEU A 16 -0.474 -3.806 2.404 1.00 0.00 C ATOM 224 CG LEU A 16 -0.085 -2.344 2.154 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.345 -2.173 0.696 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.288 -1.437 2.437 1.00 0.00 C ATOM 0 H LEU A 16 1.094 -4.921 3.998 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.046 -3.043 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.352 -4.463 2.131 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.320 -4.079 1.774 1.00 0.00 H new ATOM 0 HG LEU A 16 0.739 -2.072 2.813 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.622 -1.134 0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.201 -2.817 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.480 -2.447 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.010 -0.398 2.259 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.113 -1.710 1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.598 -1.557 3.475 1.00 0.00 H new ATOM 238 N GLU A 17 -1.955 -6.120 4.426 1.00 0.00 N ATOM 239 CA GLU A 17 -3.148 -7.015 4.541 1.00 0.00 C ATOM 240 C GLU A 17 -4.185 -6.397 5.491 1.00 0.00 C ATOM 241 O GLU A 17 -5.347 -6.758 5.461 1.00 0.00 O ATOM 242 CB GLU A 17 -2.707 -8.377 5.083 1.00 0.00 C ATOM 243 CG GLU A 17 -3.514 -9.485 4.402 1.00 0.00 C ATOM 244 CD GLU A 17 -2.653 -10.742 4.276 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.477 -10.605 3.978 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.184 -11.822 4.478 1.00 0.00 O ATOM 0 H GLU A 17 -1.071 -6.540 4.712 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.599 -7.137 3.556 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.642 -8.525 4.902 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.855 -8.416 6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.412 -9.703 4.981 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.842 -9.156 3.416 1.00 0.00 H new ATOM 253 N ASN A 18 -3.780 -5.474 6.330 1.00 0.00 N ATOM 254 CA ASN A 18 -4.744 -4.837 7.276 1.00 0.00 C ATOM 255 C ASN A 18 -5.234 -3.504 6.698 1.00 0.00 C ATOM 256 O ASN A 18 -5.566 -2.589 7.427 1.00 0.00 O ATOM 257 CB ASN A 18 -4.045 -4.588 8.618 1.00 0.00 C ATOM 258 CG ASN A 18 -5.027 -4.848 9.764 1.00 0.00 C ATOM 259 OD1 ASN A 18 -6.149 -4.380 9.736 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.649 -5.579 10.777 1.00 0.00 N ATOM 0 H ASN A 18 -2.820 -5.135 6.399 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.598 -5.498 7.424 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.177 -5.240 8.714 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.679 -3.562 8.664 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.295 -5.758 11.546 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.708 -5.971 10.800 1.00 0.00 H new ATOM 267 N TYR A 19 -5.283 -3.396 5.395 1.00 0.00 N ATOM 268 CA TYR A 19 -5.754 -2.131 4.757 1.00 0.00 C ATOM 269 C TYR A 19 -7.012 -2.411 3.924 1.00 0.00 C ATOM 270 O TYR A 19 -7.359 -1.646 3.044 1.00 0.00 O ATOM 271 CB TYR A 19 -4.658 -1.583 3.837 1.00 0.00 C ATOM 272 CG TYR A 19 -3.630 -0.825 4.648 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.922 -1.475 5.666 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.381 0.528 4.374 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.966 -0.774 6.410 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.423 1.228 5.119 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.716 0.576 6.138 1.00 0.00 C ATOM 278 OH TYR A 19 -0.771 1.264 6.872 1.00 0.00 O ATOM 0 H TYR A 19 -5.016 -4.133 4.743 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.983 -1.402 5.534 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.178 -2.402 3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.097 -0.926 3.086 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.113 -2.517 5.877 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.927 1.030 3.589 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.420 -1.276 7.195 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.230 2.269 4.908 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.160 1.730 6.264 1.00 0.00 H new ATOM 288 N CYS A 20 -7.695 -3.502 4.187 1.00 0.00 N ATOM 289 CA CYS A 20 -8.921 -3.833 3.402 1.00 0.00 C ATOM 290 C CYS A 20 -10.173 -3.521 4.228 1.00 0.00 C ATOM 291 O CYS A 20 -11.212 -4.125 4.036 1.00 0.00 O ATOM 292 CB CYS A 20 -8.908 -5.319 3.047 1.00 0.00 C ATOM 293 SG CYS A 20 -7.529 -5.662 1.927 1.00 0.00 S ATOM 0 H CYS A 20 -7.453 -4.176 4.913 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.935 -3.234 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.813 -5.919 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.850 -5.599 2.577 1.00 0.00 H new ATOM 298 N ASN A 21 -10.085 -2.583 5.140 1.00 0.00 N ATOM 299 CA ASN A 21 -11.275 -2.236 5.973 1.00 0.00 C ATOM 300 C ASN A 21 -11.898 -0.937 5.457 1.00 0.00 C ATOM 301 O ASN A 21 -12.904 -1.019 4.771 1.00 0.00 O ATOM 302 CB ASN A 21 -10.851 -2.054 7.432 1.00 0.00 C ATOM 303 CG ASN A 21 -12.015 -2.432 8.351 1.00 0.00 C ATOM 304 OD1 ASN A 21 -12.594 -1.582 8.996 1.00 0.00 O ATOM 305 ND2 ASN A 21 -12.384 -3.680 8.435 1.00 0.00 N ATOM 306 OXT ASN A 21 -11.360 0.114 5.757 1.00 0.00 O ATOM 0 H ASN A 21 -9.242 -2.045 5.342 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.006 -3.042 5.909 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.984 -2.677 7.651 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.554 -1.020 7.610 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.160 -3.943 9.043 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.897 -4.393 7.893 1.00 0.00 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 5.980 -2.447 -4.969 1.00 0.00 N ATOM 315 CA PHE B 1 5.710 -2.036 -3.558 1.00 0.00 C ATOM 316 C PHE B 1 6.360 -3.023 -2.576 1.00 0.00 C ATOM 317 O PHE B 1 6.915 -2.622 -1.572 1.00 0.00 O ATOM 318 CB PHE B 1 4.195 -1.962 -3.302 1.00 0.00 C ATOM 319 CG PHE B 1 3.541 -3.306 -3.537 1.00 0.00 C ATOM 320 CD1 PHE B 1 3.241 -3.734 -4.839 1.00 0.00 C ATOM 321 CD2 PHE B 1 3.227 -4.126 -2.446 1.00 0.00 C ATOM 322 CE1 PHE B 1 2.633 -4.973 -5.043 1.00 0.00 C ATOM 323 CE2 PHE B 1 2.617 -5.365 -2.652 1.00 0.00 C ATOM 324 CZ PHE B 1 2.320 -5.789 -3.949 1.00 0.00 C ATOM 0 H1 PHE B 1 5.928 -1.614 -5.589 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.929 -2.867 -5.033 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.271 -3.147 -5.268 1.00 0.00 H new ATOM 0 HA PHE B 1 6.143 -1.048 -3.400 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.011 -1.638 -2.278 1.00 0.00 H new ATOM 0 HB3 PHE B 1 3.747 -1.216 -3.958 1.00 0.00 H new ATOM 0 HD1 PHE B 1 3.481 -3.104 -5.683 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.457 -3.799 -1.443 1.00 0.00 H new ATOM 0 HE1 PHE B 1 2.404 -5.303 -6.045 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.375 -5.995 -1.809 1.00 0.00 H new ATOM 0 HZ PHE B 1 1.848 -6.747 -4.108 1.00 0.00 H new ATOM 336 N VAL B 2 6.299 -4.308 -2.849 1.00 0.00 N ATOM 337 CA VAL B 2 6.913 -5.319 -1.926 1.00 0.00 C ATOM 338 C VAL B 2 8.369 -4.947 -1.611 1.00 0.00 C ATOM 339 O VAL B 2 8.828 -5.104 -0.495 1.00 0.00 O ATOM 340 CB VAL B 2 6.871 -6.697 -2.594 1.00 0.00 C ATOM 341 CG1 VAL B 2 7.382 -7.765 -1.625 1.00 0.00 C ATOM 342 CG2 VAL B 2 5.428 -7.024 -2.990 1.00 0.00 C ATOM 0 H VAL B 2 5.848 -4.701 -3.675 1.00 0.00 H new ATOM 0 HA VAL B 2 6.349 -5.337 -0.993 1.00 0.00 H new ATOM 0 HB VAL B 2 7.506 -6.684 -3.480 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.348 -8.741 -2.109 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.409 -7.536 -1.340 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.753 -7.779 -0.735 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.394 -8.004 -3.466 1.00 0.00 H new ATOM 0 HG22 VAL B 2 4.799 -7.031 -2.100 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.062 -6.270 -3.687 1.00 0.00 H new ATOM 352 N ASN B 3 9.094 -4.456 -2.585 1.00 0.00 N ATOM 353 CA ASN B 3 10.515 -4.073 -2.343 1.00 0.00 C ATOM 354 C ASN B 3 10.790 -2.699 -2.958 1.00 0.00 C ATOM 355 O ASN B 3 11.896 -2.408 -3.372 1.00 0.00 O ATOM 356 CB ASN B 3 11.442 -5.111 -2.981 1.00 0.00 C ATOM 357 CG ASN B 3 11.407 -6.401 -2.158 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.697 -6.389 -0.978 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.063 -7.520 -2.734 1.00 0.00 N ATOM 0 H ASN B 3 8.761 -4.305 -3.537 1.00 0.00 H new ATOM 0 HA ASN B 3 10.698 -4.033 -1.269 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.130 -5.312 -4.006 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.460 -4.725 -3.028 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.037 -8.385 -2.194 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.820 -7.530 -3.724 1.00 0.00 H new ATOM 366 N GLN B 4 9.790 -1.856 -3.018 1.00 0.00 N ATOM 367 CA GLN B 4 9.989 -0.499 -3.603 1.00 0.00 C ATOM 368 C GLN B 4 9.724 0.564 -2.527 1.00 0.00 C ATOM 369 O GLN B 4 10.640 1.032 -1.882 1.00 0.00 O ATOM 370 CB GLN B 4 9.037 -0.307 -4.788 1.00 0.00 C ATOM 371 CG GLN B 4 9.512 -1.158 -5.969 1.00 0.00 C ATOM 372 CD GLN B 4 9.038 -0.525 -7.277 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.010 -0.898 -7.809 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.748 0.425 -7.823 1.00 0.00 N ATOM 0 H GLN B 4 8.845 -2.051 -2.687 1.00 0.00 H new ATOM 0 HA GLN B 4 11.015 -0.397 -3.957 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.024 -0.593 -4.504 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.003 0.744 -5.074 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.599 -1.234 -5.962 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.121 -2.172 -5.881 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.610 0.738 -7.377 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.440 0.854 -8.696 1.00 0.00 H new ATOM 383 N HIS B 5 8.481 0.942 -2.327 1.00 0.00 N ATOM 384 CA HIS B 5 8.154 1.972 -1.293 1.00 0.00 C ATOM 385 C HIS B 5 6.638 2.191 -1.267 1.00 0.00 C ATOM 386 O HIS B 5 5.892 1.482 -1.914 1.00 0.00 O ATOM 387 CB HIS B 5 8.857 3.294 -1.639 1.00 0.00 C ATOM 388 CG HIS B 5 10.092 3.450 -0.792 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.220 4.117 -1.240 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.391 3.019 0.476 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.136 4.068 -0.258 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.682 3.412 0.811 1.00 0.00 N ATOM 0 H HIS B 5 7.678 0.578 -2.839 1.00 0.00 H new ATOM 0 HA HIS B 5 8.495 1.630 -0.316 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.125 3.309 -2.695 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.180 4.132 -1.470 1.00 0.00 H new ATOM 0 HD2 HIS B 5 9.725 2.460 1.116 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.121 4.507 -0.326 1.00 0.00 H new ATOM 0 HE2 HIS B 5 12.176 3.236 1.686 1.00 0.00 H new ATOM 400 N LEU B 6 6.183 3.168 -0.525 1.00 0.00 N ATOM 401 CA LEU B 6 4.716 3.442 -0.455 1.00 0.00 C ATOM 402 C LEU B 6 4.470 4.946 -0.611 1.00 0.00 C ATOM 403 O LEU B 6 3.670 5.531 0.097 1.00 0.00 O ATOM 404 CB LEU B 6 4.174 2.972 0.899 1.00 0.00 C ATOM 405 CG LEU B 6 4.310 1.454 1.009 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.193 1.033 2.480 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.198 0.782 0.191 1.00 0.00 C ATOM 0 H LEU B 6 6.765 3.789 0.037 1.00 0.00 H new ATOM 0 HA LEU B 6 4.206 2.906 -1.256 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.721 3.455 1.708 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.128 3.262 1.004 1.00 0.00 H new ATOM 0 HG LEU B 6 5.282 1.147 0.622 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.290 -0.050 2.557 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.983 1.511 3.059 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.222 1.339 2.870 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.293 -0.301 0.268 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.226 1.089 0.577 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.284 1.080 -0.854 1.00 0.00 H new ATOM 419 N CYS B 7 5.152 5.573 -1.536 1.00 0.00 N ATOM 420 CA CYS B 7 4.964 7.041 -1.744 1.00 0.00 C ATOM 421 C CYS B 7 4.355 7.290 -3.127 1.00 0.00 C ATOM 422 O CYS B 7 4.748 6.686 -4.107 1.00 0.00 O ATOM 423 CB CYS B 7 6.318 7.753 -1.651 1.00 0.00 C ATOM 424 SG CYS B 7 7.116 7.348 -0.075 1.00 0.00 S ATOM 0 H CYS B 7 5.831 5.132 -2.156 1.00 0.00 H new ATOM 0 HA CYS B 7 4.296 7.429 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.956 7.450 -2.481 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.179 8.831 -1.733 1.00 0.00 H new ATOM 429 N GLY B 8 3.397 8.180 -3.208 1.00 0.00 N ATOM 430 CA GLY B 8 2.753 8.481 -4.519 1.00 0.00 C ATOM 431 C GLY B 8 1.744 7.385 -4.864 1.00 0.00 C ATOM 432 O GLY B 8 1.031 6.893 -4.009 1.00 0.00 O ATOM 0 H GLY B 8 3.033 8.712 -2.417 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.252 9.448 -4.475 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.511 8.549 -5.300 1.00 0.00 H new ATOM 436 N SER B 9 1.680 7.001 -6.114 1.00 0.00 N ATOM 437 CA SER B 9 0.720 5.937 -6.532 1.00 0.00 C ATOM 438 C SER B 9 1.256 4.545 -6.157 1.00 0.00 C ATOM 439 O SER B 9 0.603 3.549 -6.404 1.00 0.00 O ATOM 440 CB SER B 9 0.513 6.009 -8.043 1.00 0.00 C ATOM 441 OG SER B 9 0.586 7.366 -8.462 1.00 0.00 O ATOM 0 H SER B 9 2.255 7.381 -6.866 1.00 0.00 H new ATOM 0 HA SER B 9 -0.227 6.098 -6.017 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.272 5.417 -8.554 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.455 5.585 -8.310 1.00 0.00 H new ATOM 0 HG SER B 9 0.455 7.416 -9.432 1.00 0.00 H new ATOM 447 N HIS B 10 2.426 4.458 -5.564 1.00 0.00 N ATOM 448 CA HIS B 10 2.974 3.124 -5.181 1.00 0.00 C ATOM 449 C HIS B 10 2.106 2.520 -4.079 1.00 0.00 C ATOM 450 O HIS B 10 1.960 1.314 -3.983 1.00 0.00 O ATOM 451 CB HIS B 10 4.407 3.283 -4.673 1.00 0.00 C ATOM 452 CG HIS B 10 5.372 3.046 -5.801 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.220 4.037 -6.269 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.637 1.936 -6.563 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.948 3.507 -7.269 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.633 2.229 -7.488 1.00 0.00 N ATOM 0 H HIS B 10 3.020 5.254 -5.331 1.00 0.00 H new ATOM 0 HA HIS B 10 2.972 2.467 -6.051 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.549 4.283 -4.264 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.597 2.577 -3.864 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.146 0.979 -6.460 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.697 4.050 -7.827 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.036 1.602 -8.184 1.00 0.00 H new ATOM 464 N LEU B 11 1.527 3.348 -3.249 1.00 0.00 N ATOM 465 CA LEU B 11 0.663 2.830 -2.151 1.00 0.00 C ATOM 466 C LEU B 11 -0.608 2.224 -2.754 1.00 0.00 C ATOM 467 O LEU B 11 -0.916 1.074 -2.531 1.00 0.00 O ATOM 468 CB LEU B 11 0.293 3.983 -1.203 1.00 0.00 C ATOM 469 CG LEU B 11 -0.643 3.479 -0.092 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.050 2.381 0.720 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.001 4.640 0.831 1.00 0.00 C ATOM 0 H LEU B 11 1.617 4.363 -3.286 1.00 0.00 H new ATOM 0 HA LEU B 11 1.198 2.064 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.196 4.406 -0.763 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.193 4.782 -1.763 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.548 3.072 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.621 2.030 1.504 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.306 1.550 0.063 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.958 2.780 1.171 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.665 4.286 1.620 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.092 5.045 1.276 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.503 5.419 0.257 1.00 0.00 H new ATOM 483 N VAL B 12 -1.349 3.001 -3.504 1.00 0.00 N ATOM 484 CA VAL B 12 -2.618 2.493 -4.122 1.00 0.00 C ATOM 485 C VAL B 12 -2.369 1.182 -4.882 1.00 0.00 C ATOM 486 O VAL B 12 -3.133 0.240 -4.777 1.00 0.00 O ATOM 487 CB VAL B 12 -3.156 3.547 -5.094 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.534 3.122 -5.603 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.275 4.894 -4.373 1.00 0.00 C ATOM 0 H VAL B 12 -1.129 3.974 -3.718 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.342 2.302 -3.330 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.471 3.642 -5.937 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.914 3.874 -6.294 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.452 2.164 -6.117 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.219 3.024 -4.761 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.658 5.644 -5.065 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.958 4.796 -3.529 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.294 5.201 -4.011 1.00 0.00 H new ATOM 499 N GLU B 13 -1.310 1.120 -5.648 1.00 0.00 N ATOM 500 CA GLU B 13 -1.010 -0.122 -6.420 1.00 0.00 C ATOM 501 C GLU B 13 -0.736 -1.275 -5.453 1.00 0.00 C ATOM 502 O GLU B 13 -1.064 -2.415 -5.728 1.00 0.00 O ATOM 503 CB GLU B 13 0.222 0.104 -7.298 1.00 0.00 C ATOM 504 CG GLU B 13 -0.186 0.846 -8.574 1.00 0.00 C ATOM 505 CD GLU B 13 1.055 1.466 -9.220 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.809 0.729 -9.833 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.230 2.665 -9.087 1.00 0.00 O ATOM 0 H GLU B 13 -0.639 1.878 -5.772 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.866 -0.369 -7.048 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.969 0.681 -6.753 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.681 -0.852 -7.552 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.667 0.158 -9.270 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.914 1.623 -8.339 1.00 0.00 H new ATOM 514 N ALA B 14 -0.132 -0.989 -4.327 1.00 0.00 N ATOM 515 CA ALA B 14 0.170 -2.069 -3.345 1.00 0.00 C ATOM 516 C ALA B 14 -1.137 -2.585 -2.739 1.00 0.00 C ATOM 517 O ALA B 14 -1.240 -3.741 -2.376 1.00 0.00 O ATOM 518 CB ALA B 14 1.080 -1.526 -2.241 1.00 0.00 C ATOM 0 H ALA B 14 0.164 -0.054 -4.047 1.00 0.00 H new ATOM 0 HA ALA B 14 0.680 -2.888 -3.851 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.298 -2.319 -1.526 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.011 -1.168 -2.680 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.580 -0.703 -1.729 1.00 0.00 H new ATOM 524 N LEU B 15 -2.139 -1.744 -2.641 1.00 0.00 N ATOM 525 CA LEU B 15 -3.443 -2.202 -2.075 1.00 0.00 C ATOM 526 C LEU B 15 -4.110 -3.143 -3.075 1.00 0.00 C ATOM 527 O LEU B 15 -4.733 -4.119 -2.704 1.00 0.00 O ATOM 528 CB LEU B 15 -4.368 -1.002 -1.829 1.00 0.00 C ATOM 529 CG LEU B 15 -3.638 0.087 -1.039 1.00 0.00 C ATOM 530 CD1 LEU B 15 -4.591 1.247 -0.773 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.146 -0.467 0.299 1.00 0.00 C ATOM 0 H LEU B 15 -2.109 -0.766 -2.927 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.263 -2.713 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.712 -0.599 -2.782 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -5.254 -1.325 -1.281 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.784 0.430 -1.623 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.072 2.023 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.938 1.657 -1.721 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -5.445 0.891 -0.197 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.629 0.319 0.850 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.997 -0.819 0.882 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.461 -1.296 0.120 1.00 0.00 H new ATOM 543 N GLU B 16 -3.981 -2.852 -4.345 1.00 0.00 N ATOM 544 CA GLU B 16 -4.604 -3.720 -5.385 1.00 0.00 C ATOM 545 C GLU B 16 -3.972 -5.112 -5.334 1.00 0.00 C ATOM 546 O GLU B 16 -4.653 -6.114 -5.449 1.00 0.00 O ATOM 547 CB GLU B 16 -4.368 -3.107 -6.768 1.00 0.00 C ATOM 548 CG GLU B 16 -4.954 -1.695 -6.807 1.00 0.00 C ATOM 549 CD GLU B 16 -4.705 -1.078 -8.184 1.00 0.00 C ATOM 550 OE1 GLU B 16 -4.803 -1.802 -9.162 1.00 0.00 O ATOM 551 OE2 GLU B 16 -4.422 0.108 -8.238 1.00 0.00 O ATOM 0 H GLU B 16 -3.469 -2.047 -4.706 1.00 0.00 H new ATOM 0 HA GLU B 16 -5.675 -3.799 -5.198 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -3.301 -3.075 -6.986 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -4.832 -3.726 -7.536 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -6.024 -1.728 -6.599 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -4.498 -1.079 -6.032 1.00 0.00 H new ATOM 558 N LEU B 17 -2.675 -5.179 -5.169 1.00 0.00 N ATOM 559 CA LEU B 17 -1.991 -6.504 -5.114 1.00 0.00 C ATOM 560 C LEU B 17 -2.490 -7.290 -3.897 1.00 0.00 C ATOM 561 O LEU B 17 -2.958 -8.407 -4.011 1.00 0.00 O ATOM 562 CB LEU B 17 -0.473 -6.296 -4.996 1.00 0.00 C ATOM 563 CG LEU B 17 0.260 -6.915 -6.199 1.00 0.00 C ATOM 564 CD1 LEU B 17 -0.184 -8.365 -6.446 1.00 0.00 C ATOM 565 CD2 LEU B 17 -0.010 -6.069 -7.446 1.00 0.00 C ATOM 0 H LEU B 17 -2.060 -4.371 -5.070 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.213 -7.061 -6.024 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.251 -5.230 -4.939 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.111 -6.747 -4.072 1.00 0.00 H new ATOM 0 HG LEU B 17 1.328 -6.928 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.355 -8.769 -7.303 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.033 -8.967 -5.564 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.255 -8.388 -6.647 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.508 -6.505 -8.300 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.081 -6.045 -7.645 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.351 -5.054 -7.282 1.00 0.00 H new ATOM 577 N VAL B 18 -2.377 -6.708 -2.729 1.00 0.00 N ATOM 578 CA VAL B 18 -2.821 -7.397 -1.478 1.00 0.00 C ATOM 579 C VAL B 18 -4.291 -7.822 -1.599 1.00 0.00 C ATOM 580 O VAL B 18 -4.592 -8.994 -1.733 1.00 0.00 O ATOM 581 CB VAL B 18 -2.645 -6.440 -0.292 1.00 0.00 C ATOM 582 CG1 VAL B 18 -2.999 -7.159 1.014 1.00 0.00 C ATOM 583 CG2 VAL B 18 -1.185 -5.960 -0.232 1.00 0.00 C ATOM 0 H VAL B 18 -1.992 -5.774 -2.588 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.217 -8.291 -1.321 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.307 -5.584 -0.422 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.872 -6.474 1.852 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -4.035 -7.496 0.975 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -2.342 -8.019 1.145 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.060 -5.280 0.611 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.525 -6.818 -0.107 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.934 -5.441 -1.157 1.00 0.00 H new ATOM 593 N CYS B 19 -5.205 -6.884 -1.553 1.00 0.00 N ATOM 594 CA CYS B 19 -6.649 -7.238 -1.666 1.00 0.00 C ATOM 595 C CYS B 19 -7.006 -7.441 -3.142 1.00 0.00 C ATOM 596 O CYS B 19 -7.181 -8.556 -3.596 1.00 0.00 O ATOM 597 CB CYS B 19 -7.502 -6.102 -1.071 1.00 0.00 C ATOM 598 SG CYS B 19 -8.374 -6.689 0.408 1.00 0.00 S ATOM 0 H CYS B 19 -5.011 -5.889 -1.442 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.848 -8.159 -1.118 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.866 -5.254 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.221 -5.750 -1.811 1.00 0.00 H new ATOM 603 N GLY B 20 -7.109 -6.372 -3.893 1.00 0.00 N ATOM 604 CA GLY B 20 -7.452 -6.503 -5.342 1.00 0.00 C ATOM 605 C GLY B 20 -8.963 -6.343 -5.550 1.00 0.00 C ATOM 606 O GLY B 20 -9.418 -6.128 -6.658 1.00 0.00 O ATOM 0 H GLY B 20 -6.971 -5.416 -3.565 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.917 -5.748 -5.919 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.128 -7.476 -5.712 1.00 0.00 H new ATOM 610 N GLU B 21 -9.747 -6.448 -4.502 1.00 0.00 N ATOM 611 CA GLU B 21 -11.227 -6.306 -4.648 1.00 0.00 C ATOM 612 C GLU B 21 -11.564 -4.918 -5.200 1.00 0.00 C ATOM 613 O GLU B 21 -10.764 -4.004 -5.136 1.00 0.00 O ATOM 614 CB GLU B 21 -11.892 -6.485 -3.281 1.00 0.00 C ATOM 615 CG GLU B 21 -12.210 -7.965 -3.059 1.00 0.00 C ATOM 616 CD GLU B 21 -12.228 -8.263 -1.558 1.00 0.00 C ATOM 617 OE1 GLU B 21 -11.274 -7.898 -0.890 1.00 0.00 O ATOM 618 OE2 GLU B 21 -13.195 -8.853 -1.102 1.00 0.00 O ATOM 0 H GLU B 21 -9.423 -6.626 -3.552 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.595 -7.066 -5.338 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.232 -6.122 -2.493 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.806 -5.894 -3.229 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -13.176 -8.211 -3.501 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -11.465 -8.587 -3.555 1.00 0.00 H new ATOM 625 N ARG B 22 -12.745 -4.760 -5.741 1.00 0.00 N ATOM 626 CA ARG B 22 -13.149 -3.439 -6.300 1.00 0.00 C ATOM 627 C ARG B 22 -13.700 -2.557 -5.179 1.00 0.00 C ATOM 628 O ARG B 22 -14.782 -2.790 -4.672 1.00 0.00 O ATOM 629 CB ARG B 22 -14.230 -3.643 -7.365 1.00 0.00 C ATOM 630 CG ARG B 22 -14.410 -2.351 -8.168 1.00 0.00 C ATOM 631 CD ARG B 22 -13.138 -2.052 -8.970 1.00 0.00 C ATOM 632 NE ARG B 22 -12.420 -0.876 -8.368 1.00 0.00 N ATOM 633 CZ ARG B 22 -13.016 0.278 -8.153 1.00 0.00 C ATOM 634 NH1 ARG B 22 -14.213 0.533 -8.627 1.00 0.00 N ATOM 635 NH2 ARG B 22 -12.376 1.215 -7.507 1.00 0.00 N ATOM 0 H ARG B 22 -13.449 -5.494 -5.819 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.282 -2.956 -6.750 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -13.950 -4.460 -8.030 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -15.171 -3.924 -6.893 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.261 -2.448 -8.842 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -14.629 -1.522 -7.495 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -12.486 -2.925 -8.973 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.393 -1.841 -10.008 1.00 0.00 H new ATOM 0 HE ARG B 22 -11.436 -0.976 -8.117 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.704 -0.172 -9.177 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -14.652 1.436 -8.445 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -11.426 1.048 -7.176 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -12.826 2.114 -7.334 1.00 0.00 H new ATOM 649 N GLY B 23 -12.965 -1.547 -4.792 1.00 0.00 N ATOM 650 CA GLY B 23 -13.441 -0.643 -3.705 1.00 0.00 C ATOM 651 C GLY B 23 -13.388 -1.379 -2.365 1.00 0.00 C ATOM 652 O GLY B 23 -14.275 -1.249 -1.541 1.00 0.00 O ATOM 0 H GLY B 23 -12.054 -1.309 -5.183 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -12.820 0.252 -3.665 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -14.460 -0.315 -3.911 1.00 0.00 H new ATOM 656 N GLY B 24 -12.354 -2.149 -2.142 1.00 0.00 N ATOM 657 CA GLY B 24 -12.233 -2.899 -0.856 1.00 0.00 C ATOM 658 C GLY B 24 -11.115 -2.289 -0.002 1.00 0.00 C ATOM 659 O GLY B 24 -11.108 -2.423 1.207 1.00 0.00 O ATOM 0 H GLY B 24 -11.586 -2.291 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY B 24 -13.178 -2.864 -0.314 1.00 0.00 H new ATOM 0 HA3 GLY B 24 -12.019 -3.949 -1.056 1.00 0.00 H new ATOM 663 N PHE B 25 -10.169 -1.626 -0.622 1.00 0.00 N ATOM 664 CA PHE B 25 -9.046 -1.012 0.153 1.00 0.00 C ATOM 665 C PHE B 25 -9.136 0.515 0.083 1.00 0.00 C ATOM 666 O PHE B 25 -10.069 1.072 -0.464 1.00 0.00 O ATOM 667 CB PHE B 25 -7.694 -1.472 -0.421 1.00 0.00 C ATOM 668 CG PHE B 25 -7.722 -1.437 -1.936 1.00 0.00 C ATOM 669 CD1 PHE B 25 -8.149 -2.563 -2.649 1.00 0.00 C ATOM 670 CD2 PHE B 25 -7.322 -0.283 -2.623 1.00 0.00 C ATOM 671 CE1 PHE B 25 -8.177 -2.538 -4.048 1.00 0.00 C ATOM 672 CE2 PHE B 25 -7.351 -0.258 -4.023 1.00 0.00 C ATOM 673 CZ PHE B 25 -7.778 -1.384 -4.735 1.00 0.00 C ATOM 0 H PHE B 25 -10.126 -1.484 -1.631 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.123 -1.332 1.192 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.897 -0.827 -0.051 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.472 -2.483 -0.079 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.457 -3.452 -2.119 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.992 0.586 -2.074 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.506 -3.408 -4.598 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.044 0.631 -4.553 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.800 -1.364 -5.815 1.00 0.00 H new ATOM 683 N TYR B 26 -8.165 1.196 0.644 1.00 0.00 N ATOM 684 CA TYR B 26 -8.160 2.695 0.636 1.00 0.00 C ATOM 685 C TYR B 26 -8.353 3.218 -0.799 1.00 0.00 C ATOM 686 O TYR B 26 -7.793 2.699 -1.745 1.00 0.00 O ATOM 687 CB TYR B 26 -6.811 3.170 1.217 1.00 0.00 C ATOM 688 CG TYR B 26 -6.598 4.657 1.004 1.00 0.00 C ATOM 689 CD1 TYR B 26 -7.626 5.571 1.270 1.00 0.00 C ATOM 690 CD2 TYR B 26 -5.359 5.115 0.540 1.00 0.00 C ATOM 691 CE1 TYR B 26 -7.413 6.941 1.073 1.00 0.00 C ATOM 692 CE2 TYR B 26 -5.146 6.483 0.341 1.00 0.00 C ATOM 693 CZ TYR B 26 -6.173 7.397 0.608 1.00 0.00 C ATOM 694 OH TYR B 26 -5.963 8.747 0.413 1.00 0.00 O ATOM 0 H TYR B 26 -7.365 0.771 1.113 1.00 0.00 H new ATOM 0 HA TYR B 26 -8.979 3.083 1.241 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.776 2.947 2.283 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.998 2.616 0.748 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -8.583 5.219 1.627 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.566 4.411 0.335 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -8.205 7.646 1.280 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.190 6.834 -0.018 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.050 8.893 0.089 1.00 0.00 H new ATOM 704 N THR B 27 -9.145 4.248 -0.948 1.00 0.00 N ATOM 705 CA THR B 27 -9.394 4.830 -2.299 1.00 0.00 C ATOM 706 C THR B 27 -9.204 6.355 -2.231 1.00 0.00 C ATOM 707 O THR B 27 -10.136 7.063 -1.906 1.00 0.00 O ATOM 708 CB THR B 27 -10.828 4.521 -2.729 1.00 0.00 C ATOM 709 OG1 THR B 27 -11.669 4.496 -1.584 1.00 0.00 O ATOM 710 CG2 THR B 27 -10.872 3.161 -3.428 1.00 0.00 C ATOM 0 H THR B 27 -9.634 4.714 -0.184 1.00 0.00 H new ATOM 0 HA THR B 27 -8.697 4.400 -3.018 1.00 0.00 H new ATOM 0 HB THR B 27 -11.175 5.291 -3.418 1.00 0.00 H new ATOM 0 HG1 THR B 27 -12.589 4.300 -1.858 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.895 2.942 -3.734 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.227 3.182 -4.307 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.525 2.388 -2.742 1.00 0.00 H new ATOM 718 N PRO B 28 -8.008 6.832 -2.532 1.00 0.00 N ATOM 719 CA PRO B 28 -7.703 8.282 -2.498 1.00 0.00 C ATOM 720 C PRO B 28 -8.638 9.034 -3.449 1.00 0.00 C ATOM 721 O PRO B 28 -9.494 8.447 -4.081 1.00 0.00 O ATOM 722 CB PRO B 28 -6.242 8.422 -2.949 1.00 0.00 C ATOM 723 CG PRO B 28 -5.704 7.008 -3.232 1.00 0.00 C ATOM 724 CD PRO B 28 -6.833 6.013 -2.940 1.00 0.00 C ATOM 0 HA PRO B 28 -7.846 8.702 -1.503 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.175 9.043 -3.842 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.648 8.910 -2.176 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -5.378 6.923 -4.269 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -4.837 6.797 -2.607 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -7.062 5.414 -3.821 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -6.547 5.320 -2.149 1.00 0.00 H new ATOM 732 N LYS B 29 -8.478 10.332 -3.553 1.00 0.00 N ATOM 733 CA LYS B 29 -9.356 11.134 -4.460 1.00 0.00 C ATOM 734 C LYS B 29 -10.816 10.995 -4.020 1.00 0.00 C ATOM 735 O LYS B 29 -11.432 10.007 -4.385 1.00 0.00 O ATOM 736 CB LYS B 29 -9.204 10.634 -5.902 1.00 0.00 C ATOM 737 CG LYS B 29 -8.229 11.538 -6.660 1.00 0.00 C ATOM 738 CD LYS B 29 -8.892 12.890 -6.936 1.00 0.00 C ATOM 739 CE LYS B 29 -7.951 13.774 -7.762 1.00 0.00 C ATOM 740 NZ LYS B 29 -7.900 15.135 -7.161 1.00 0.00 N ATOM 741 OXT LYS B 29 -11.291 11.877 -3.324 1.00 0.00 O ATOM 0 H LYS B 29 -7.775 10.871 -3.047 1.00 0.00 H new ATOM 0 HA LYS B 29 -9.062 12.182 -4.409 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -8.840 9.607 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -10.174 10.630 -6.400 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -7.320 11.680 -6.076 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -7.935 11.067 -7.598 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -9.830 12.742 -7.472 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -9.136 13.384 -5.995 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -6.952 13.338 -7.787 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -8.300 13.832 -8.793 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -7.262 15.737 -7.719 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -8.854 15.549 -7.159 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -7.548 15.070 -6.184 1.00 0.00 H new TER 755 LYS B 29