USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 600 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 27 LYS NZ :NH3+ -156:sc= 1.52 (180deg=1.51) USER MOD Set 1.2: A 66 SER OG : rot -118:sc= -1.09! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 132:sc= 0.0697 (180deg=-0.00676) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0123 X(o=-0.012,f=-0.012) USER MOD Single : A 9 SER OG : rot 48:sc= 0.245 USER MOD Single : A 10 HIS : no HE2:sc= 0.257 K(o=0.26,f=-1.5) USER MOD Single : A 11 MET CE :methyl 164:sc= -0.0228 (180deg=-0.272) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.273 K(o=-0.27,f=-0.99) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.19! C(o=-2.2!,f=-4.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -36:sc= 0.277 USER MOD Single : A 25 HIS :FLIP no HE2:sc= 0.172 F(o=-0.63,f=0.17) USER MOD Single : A 26 GLN : amide:sc= -0.585 X(o=-0.59,f=-0.38) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0316 X(o=-0.032,f=-0.029) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.0109 K(o=-0.011,f=-0.69) USER MOD Single : A 42 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0195) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.93 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.659 F(o=-1.4,f=-0.66) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 54 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -171:sc=-0.00309 (180deg=-0.0828) USER MOD Single : A 59 THR OG1 : rot 44:sc= -0.827 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0.156 X(o=0.16,f=-0.01) USER MOD Single : A 65 SER OG : rot -130:sc= -0.0718 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.101 10.444 -18.861 1.00 31.43 N ATOM 2 CA MET A 1 14.445 9.648 -17.791 1.00 30.01 C ATOM 3 C MET A 1 15.013 8.212 -17.733 1.00 14.14 C ATOM 4 O MET A 1 15.654 7.751 -18.681 1.00 33.33 O ATOM 5 CB MET A 1 12.907 9.608 -18.016 1.00 3.34 C ATOM 6 CG MET A 1 12.453 8.928 -19.320 1.00 53.14 C ATOM 7 SD MET A 1 10.655 8.934 -19.514 1.00 12.31 S ATOM 8 CE MET A 1 10.461 8.035 -21.057 1.00 14.55 C ATOM 0 H1 MET A 1 14.376 10.928 -19.428 1.00 31.43 H new ATOM 0 H2 MET A 1 15.732 11.150 -18.431 1.00 31.43 H new ATOM 0 H3 MET A 1 15.655 9.812 -19.474 1.00 31.43 H new ATOM 0 HA MET A 1 14.653 10.132 -16.837 1.00 30.01 H new ATOM 0 HB2 MET A 1 12.446 9.089 -17.175 1.00 3.34 H new ATOM 0 HB3 MET A 1 12.528 10.630 -18.007 1.00 3.34 H new ATOM 0 HG2 MET A 1 12.909 9.437 -20.169 1.00 53.14 H new ATOM 0 HG3 MET A 1 12.813 7.899 -19.334 1.00 53.14 H new ATOM 0 HE1 MET A 1 9.402 7.960 -21.304 1.00 14.55 H new ATOM 0 HE2 MET A 1 10.983 8.564 -21.854 1.00 14.55 H new ATOM 0 HE3 MET A 1 10.880 7.035 -20.950 1.00 14.55 H new ATOM 20 N GLY A 2 14.764 7.515 -16.609 1.00 60.12 N ATOM 21 CA GLY A 2 15.128 6.099 -16.453 1.00 30.33 C ATOM 22 C GLY A 2 16.493 5.876 -15.810 1.00 63.03 C ATOM 23 O GLY A 2 17.527 6.200 -16.403 1.00 22.41 O ATOM 0 H GLY A 2 14.308 7.916 -15.790 1.00 60.12 H new ATOM 0 HA2 GLY A 2 14.368 5.604 -15.849 1.00 30.33 H new ATOM 0 HA3 GLY A 2 15.117 5.622 -17.433 1.00 30.33 H new ATOM 27 N HIS A 3 16.496 5.318 -14.588 1.00 43.53 N ATOM 28 CA HIS A 3 17.731 4.959 -13.851 1.00 14.24 C ATOM 29 C HIS A 3 18.002 3.444 -13.947 1.00 31.22 C ATOM 30 O HIS A 3 17.113 2.660 -14.298 1.00 50.43 O ATOM 31 CB HIS A 3 17.605 5.373 -12.366 1.00 60.35 C ATOM 32 CG HIS A 3 17.377 6.846 -12.161 1.00 44.41 C ATOM 33 ND1 HIS A 3 18.399 7.757 -11.984 1.00 12.20 N ATOM 34 CD2 HIS A 3 16.232 7.568 -12.107 1.00 50.21 C ATOM 35 CE1 HIS A 3 17.893 8.961 -11.832 1.00 54.30 C ATOM 36 NE2 HIS A 3 16.587 8.872 -11.902 1.00 73.43 N ATOM 0 H HIS A 3 15.641 5.100 -14.077 1.00 43.53 H new ATOM 0 HA HIS A 3 18.566 5.493 -14.304 1.00 14.24 H new ATOM 0 HB2 HIS A 3 16.781 4.821 -11.914 1.00 60.35 H new ATOM 0 HB3 HIS A 3 18.513 5.079 -11.839 1.00 60.35 H new ATOM 0 HD2 HIS A 3 15.227 7.185 -12.207 1.00 50.21 H new ATOM 0 HE1 HIS A 3 18.457 9.869 -11.676 1.00 54.30 H new ATOM 0 HE2 HIS A 3 15.937 9.654 -11.817 1.00 73.43 H new ATOM 45 N HIS A 4 19.236 3.044 -13.607 1.00 4.31 N ATOM 46 CA HIS A 4 19.657 1.625 -13.596 1.00 34.41 C ATOM 47 C HIS A 4 19.048 0.896 -12.372 1.00 41.53 C ATOM 48 O HIS A 4 19.177 1.366 -11.237 1.00 51.04 O ATOM 49 CB HIS A 4 21.201 1.532 -13.569 1.00 4.42 C ATOM 50 CG HIS A 4 21.877 2.284 -14.689 1.00 10.41 C ATOM 51 ND1 HIS A 4 22.474 3.517 -14.518 1.00 25.24 N ATOM 52 CD2 HIS A 4 22.033 1.981 -16.001 1.00 31.10 C ATOM 53 CE1 HIS A 4 22.958 3.933 -15.670 1.00 33.11 C ATOM 54 NE2 HIS A 4 22.705 3.023 -16.579 1.00 12.20 N ATOM 0 H HIS A 4 19.975 3.691 -13.331 1.00 4.31 H new ATOM 0 HA HIS A 4 19.294 1.140 -14.502 1.00 34.41 H new ATOM 0 HB2 HIS A 4 21.562 1.917 -12.616 1.00 4.42 H new ATOM 0 HB3 HIS A 4 21.493 0.483 -13.620 1.00 4.42 H new ATOM 0 HD2 HIS A 4 21.691 1.085 -16.497 1.00 31.10 H new ATOM 0 HE1 HIS A 4 23.476 4.866 -15.837 1.00 33.11 H new ATOM 0 HE2 HIS A 4 22.968 3.083 -17.563 1.00 12.20 H new ATOM 63 N HIS A 5 18.374 -0.240 -12.624 1.00 12.14 N ATOM 64 CA HIS A 5 17.697 -1.030 -11.571 1.00 5.24 C ATOM 65 C HIS A 5 18.722 -1.783 -10.685 1.00 43.04 C ATOM 66 O HIS A 5 19.369 -2.734 -11.135 1.00 13.33 O ATOM 67 CB HIS A 5 16.701 -2.027 -12.213 1.00 32.30 C ATOM 68 CG HIS A 5 15.660 -1.378 -13.093 1.00 45.43 C ATOM 69 ND1 HIS A 5 15.500 -1.679 -14.428 1.00 41.41 N ATOM 70 CD2 HIS A 5 14.713 -0.448 -12.816 1.00 53.40 C ATOM 71 CE1 HIS A 5 14.514 -0.968 -14.925 1.00 13.13 C ATOM 72 NE2 HIS A 5 14.020 -0.213 -13.972 1.00 12.24 N ATOM 0 H HIS A 5 18.281 -0.638 -13.558 1.00 12.14 H new ATOM 0 HA HIS A 5 17.147 -0.341 -10.930 1.00 5.24 H new ATOM 0 HB2 HIS A 5 17.260 -2.752 -12.804 1.00 32.30 H new ATOM 0 HB3 HIS A 5 16.197 -2.581 -11.421 1.00 32.30 H new ATOM 0 HD2 HIS A 5 14.538 0.021 -11.859 1.00 53.40 H new ATOM 0 HE1 HIS A 5 14.167 -0.999 -15.947 1.00 13.13 H new ATOM 0 HE2 HIS A 5 13.245 0.442 -14.076 1.00 12.24 H new ATOM 81 N HIS A 6 18.879 -1.322 -9.436 1.00 73.34 N ATOM 82 CA HIS A 6 19.778 -1.950 -8.435 1.00 22.44 C ATOM 83 C HIS A 6 19.100 -3.153 -7.737 1.00 51.32 C ATOM 84 O HIS A 6 17.878 -3.278 -7.762 1.00 60.22 O ATOM 85 CB HIS A 6 20.221 -0.892 -7.401 1.00 62.04 C ATOM 86 CG HIS A 6 21.000 0.244 -8.015 1.00 60.02 C ATOM 87 ND1 HIS A 6 20.408 1.363 -8.561 1.00 35.00 N ATOM 88 CD2 HIS A 6 22.333 0.411 -8.196 1.00 24.52 C ATOM 89 CE1 HIS A 6 21.338 2.160 -9.044 1.00 34.13 C ATOM 90 NE2 HIS A 6 22.509 1.607 -8.836 1.00 63.54 N ATOM 0 H HIS A 6 18.388 -0.501 -9.082 1.00 73.34 H new ATOM 0 HA HIS A 6 20.657 -2.334 -8.953 1.00 22.44 H new ATOM 0 HB2 HIS A 6 19.340 -0.491 -6.899 1.00 62.04 H new ATOM 0 HB3 HIS A 6 20.832 -1.373 -6.637 1.00 62.04 H new ATOM 0 HD2 HIS A 6 23.111 -0.273 -7.892 1.00 24.52 H new ATOM 0 HE1 HIS A 6 21.166 3.109 -9.530 1.00 34.13 H new ATOM 0 HE2 HIS A 6 23.408 2.005 -9.108 1.00 63.54 H new ATOM 99 N HIS A 7 19.917 -4.021 -7.105 1.00 72.11 N ATOM 100 CA HIS A 7 19.451 -5.287 -6.480 1.00 42.13 C ATOM 101 C HIS A 7 18.588 -5.038 -5.214 1.00 42.01 C ATOM 102 O HIS A 7 19.074 -5.120 -4.076 1.00 63.23 O ATOM 103 CB HIS A 7 20.658 -6.212 -6.170 1.00 34.24 C ATOM 104 CG HIS A 7 21.478 -6.547 -7.389 1.00 44.34 C ATOM 105 ND1 HIS A 7 21.044 -7.419 -8.362 1.00 33.22 N ATOM 106 CD2 HIS A 7 22.687 -6.096 -7.812 1.00 54.21 C ATOM 107 CE1 HIS A 7 21.940 -7.491 -9.321 1.00 33.15 C ATOM 108 NE2 HIS A 7 22.944 -6.699 -9.015 1.00 32.51 N ATOM 0 H HIS A 7 20.921 -3.868 -7.011 1.00 72.11 H new ATOM 0 HA HIS A 7 18.804 -5.790 -7.199 1.00 42.13 H new ATOM 0 HB2 HIS A 7 21.298 -5.729 -5.432 1.00 34.24 H new ATOM 0 HB3 HIS A 7 20.294 -7.136 -5.720 1.00 34.24 H new ATOM 0 HD2 HIS A 7 23.326 -5.394 -7.297 1.00 54.21 H new ATOM 0 HE1 HIS A 7 21.864 -8.099 -10.211 1.00 33.15 H new ATOM 0 HE2 HIS A 7 23.780 -6.556 -9.582 1.00 32.51 H new ATOM 117 N HIS A 8 17.304 -4.697 -5.445 1.00 11.21 N ATOM 118 CA HIS A 8 16.300 -4.407 -4.398 1.00 51.04 C ATOM 119 C HIS A 8 14.884 -4.721 -4.931 1.00 42.43 C ATOM 120 O HIS A 8 14.556 -4.387 -6.079 1.00 11.32 O ATOM 121 CB HIS A 8 16.348 -2.914 -3.949 1.00 34.24 C ATOM 122 CG HIS A 8 17.604 -2.508 -3.217 1.00 34.02 C ATOM 123 ND1 HIS A 8 17.875 -2.910 -1.929 1.00 30.43 N ATOM 124 CD2 HIS A 8 18.684 -1.774 -3.604 1.00 33.23 C ATOM 125 CE1 HIS A 8 19.049 -2.451 -1.558 1.00 23.32 C ATOM 126 NE2 HIS A 8 19.562 -1.762 -2.552 1.00 13.53 N ATOM 0 H HIS A 8 16.926 -4.613 -6.389 1.00 11.21 H new ATOM 0 HA HIS A 8 16.533 -5.035 -3.538 1.00 51.04 H new ATOM 0 HB2 HIS A 8 16.238 -2.282 -4.830 1.00 34.24 H new ATOM 0 HB3 HIS A 8 15.491 -2.716 -3.306 1.00 34.24 H new ATOM 0 HD2 HIS A 8 18.822 -1.292 -4.560 1.00 33.23 H new ATOM 0 HE1 HIS A 8 19.514 -2.613 -0.597 1.00 23.32 H new ATOM 0 HE2 HIS A 8 20.468 -1.294 -2.542 1.00 13.53 H new ATOM 135 N SER A 9 14.048 -5.349 -4.089 1.00 61.11 N ATOM 136 CA SER A 9 12.620 -5.591 -4.397 1.00 50.40 C ATOM 137 C SER A 9 11.781 -4.339 -4.050 1.00 22.55 C ATOM 138 O SER A 9 11.248 -4.213 -2.941 1.00 40.41 O ATOM 139 CB SER A 9 12.108 -6.847 -3.636 1.00 51.33 C ATOM 140 OG SER A 9 12.341 -6.760 -2.235 1.00 52.02 O ATOM 0 H SER A 9 14.337 -5.704 -3.177 1.00 61.11 H new ATOM 0 HA SER A 9 12.513 -5.783 -5.465 1.00 50.40 H new ATOM 0 HB2 SER A 9 11.040 -6.969 -3.818 1.00 51.33 H new ATOM 0 HB3 SER A 9 12.602 -7.735 -4.030 1.00 51.33 H new ATOM 0 HG SER A 9 12.041 -5.887 -1.907 1.00 52.02 H new ATOM 146 N HIS A 10 11.708 -3.387 -4.996 1.00 53.44 N ATOM 147 CA HIS A 10 10.983 -2.106 -4.804 1.00 14.10 C ATOM 148 C HIS A 10 9.938 -1.889 -5.911 1.00 65.52 C ATOM 149 O HIS A 10 10.093 -2.373 -7.032 1.00 3.41 O ATOM 150 CB HIS A 10 11.977 -0.910 -4.772 1.00 0.02 C ATOM 151 CG HIS A 10 12.632 -0.586 -6.096 1.00 73.12 C ATOM 152 ND1 HIS A 10 12.240 0.472 -6.885 1.00 61.10 N ATOM 153 CD2 HIS A 10 13.633 -1.192 -6.773 1.00 12.34 C ATOM 154 CE1 HIS A 10 12.959 0.500 -7.980 1.00 70.45 C ATOM 155 NE2 HIS A 10 13.810 -0.498 -7.946 1.00 52.32 N ATOM 0 H HIS A 10 12.145 -3.477 -5.913 1.00 53.44 H new ATOM 0 HA HIS A 10 10.465 -2.160 -3.846 1.00 14.10 H new ATOM 0 HB2 HIS A 10 11.446 -0.025 -4.421 1.00 0.02 H new ATOM 0 HB3 HIS A 10 12.757 -1.125 -4.041 1.00 0.02 H new ATOM 0 HD1 HIS A 10 11.501 1.135 -6.652 1.00 61.10 H new ATOM 0 HD2 HIS A 10 14.190 -2.060 -6.452 1.00 12.34 H new ATOM 0 HE1 HIS A 10 12.867 1.223 -8.777 1.00 70.45 H new ATOM 164 N MET A 11 8.859 -1.185 -5.575 1.00 55.24 N ATOM 165 CA MET A 11 7.871 -0.712 -6.561 1.00 2.20 C ATOM 166 C MET A 11 8.468 0.386 -7.487 1.00 44.04 C ATOM 167 O MET A 11 9.503 0.987 -7.178 1.00 62.15 O ATOM 168 CB MET A 11 6.619 -0.180 -5.826 1.00 35.33 C ATOM 169 CG MET A 11 5.903 -1.208 -4.939 1.00 20.10 C ATOM 170 SD MET A 11 6.873 -1.720 -3.493 1.00 63.12 S ATOM 171 CE MET A 11 5.707 -2.776 -2.621 1.00 14.01 C ATOM 0 H MET A 11 8.639 -0.923 -4.614 1.00 55.24 H new ATOM 0 HA MET A 11 7.589 -1.553 -7.194 1.00 2.20 H new ATOM 0 HB2 MET A 11 6.912 0.669 -5.209 1.00 35.33 H new ATOM 0 HB3 MET A 11 5.912 0.193 -6.567 1.00 35.33 H new ATOM 0 HG2 MET A 11 4.956 -0.787 -4.601 1.00 20.10 H new ATOM 0 HG3 MET A 11 5.665 -2.088 -5.537 1.00 20.10 H new ATOM 0 HE1 MET A 11 6.241 -3.377 -1.885 1.00 14.01 H new ATOM 0 HE2 MET A 11 4.964 -2.159 -2.116 1.00 14.01 H new ATOM 0 HE3 MET A 11 5.208 -3.433 -3.333 1.00 14.01 H new ATOM 181 N SER A 12 7.768 0.666 -8.599 1.00 24.34 N ATOM 182 CA SER A 12 8.176 1.711 -9.576 1.00 52.25 C ATOM 183 C SER A 12 7.837 3.105 -9.005 1.00 50.44 C ATOM 184 O SER A 12 6.989 3.191 -8.127 1.00 22.41 O ATOM 185 CB SER A 12 7.456 1.487 -10.923 1.00 54.35 C ATOM 186 OG SER A 12 7.826 2.461 -11.890 1.00 63.50 O ATOM 0 H SER A 12 6.907 0.182 -8.853 1.00 24.34 H new ATOM 0 HA SER A 12 9.251 1.649 -9.748 1.00 52.25 H new ATOM 0 HB2 SER A 12 7.693 0.492 -11.300 1.00 54.35 H new ATOM 0 HB3 SER A 12 6.378 1.520 -10.768 1.00 54.35 H new ATOM 0 HG SER A 12 7.352 2.285 -12.729 1.00 63.50 H new ATOM 192 N HIS A 13 8.470 4.186 -9.522 1.00 21.11 N ATOM 193 CA HIS A 13 8.341 5.563 -8.950 1.00 11.03 C ATOM 194 C HIS A 13 6.862 6.001 -8.743 1.00 11.15 C ATOM 195 O HIS A 13 6.455 6.290 -7.615 1.00 2.44 O ATOM 196 CB HIS A 13 9.079 6.592 -9.843 1.00 33.13 C ATOM 197 CG HIS A 13 9.041 8.010 -9.315 1.00 72.43 C ATOM 198 ND1 HIS A 13 9.868 8.461 -8.312 1.00 23.12 N ATOM 199 CD2 HIS A 13 8.251 9.067 -9.639 1.00 13.51 C ATOM 200 CE1 HIS A 13 9.592 9.718 -8.043 1.00 53.41 C ATOM 201 NE2 HIS A 13 8.617 10.109 -8.832 1.00 24.42 N ATOM 0 H HIS A 13 9.080 4.137 -10.338 1.00 21.11 H new ATOM 0 HA HIS A 13 8.804 5.533 -7.964 1.00 11.03 H new ATOM 0 HB2 HIS A 13 10.119 6.284 -9.950 1.00 33.13 H new ATOM 0 HB3 HIS A 13 8.637 6.575 -10.839 1.00 33.13 H new ATOM 0 HD2 HIS A 13 7.478 9.082 -10.393 1.00 13.51 H new ATOM 0 HE1 HIS A 13 10.084 10.327 -7.299 1.00 53.41 H new ATOM 0 HE2 HIS A 13 8.200 11.040 -8.841 1.00 24.42 H new ATOM 210 N THR A 14 6.072 6.010 -9.838 1.00 41.12 N ATOM 211 CA THR A 14 4.639 6.402 -9.802 1.00 73.43 C ATOM 212 C THR A 14 3.807 5.432 -8.925 1.00 43.32 C ATOM 213 O THR A 14 2.881 5.855 -8.243 1.00 0.32 O ATOM 214 CB THR A 14 4.042 6.470 -11.255 1.00 43.31 C ATOM 215 OG1 THR A 14 4.762 7.449 -12.025 1.00 44.25 O ATOM 216 CG2 THR A 14 2.541 6.819 -11.287 1.00 24.30 C ATOM 0 H THR A 14 6.402 5.749 -10.767 1.00 41.12 H new ATOM 0 HA THR A 14 4.583 7.394 -9.354 1.00 73.43 H new ATOM 0 HB THR A 14 4.150 5.472 -11.680 1.00 43.31 H new ATOM 0 HG1 THR A 14 4.391 7.490 -12.931 1.00 44.25 H new ATOM 0 HG21 THR A 14 2.196 6.849 -12.321 1.00 24.30 H new ATOM 0 HG22 THR A 14 1.980 6.062 -10.739 1.00 24.30 H new ATOM 0 HG23 THR A 14 2.384 7.793 -10.824 1.00 24.30 H new ATOM 224 N GLN A 15 4.195 4.143 -8.925 1.00 0.12 N ATOM 225 CA GLN A 15 3.520 3.066 -8.159 1.00 30.02 C ATOM 226 C GLN A 15 3.688 3.248 -6.627 1.00 32.34 C ATOM 227 O GLN A 15 2.739 3.028 -5.866 1.00 71.22 O ATOM 228 CB GLN A 15 4.090 1.704 -8.623 1.00 64.54 C ATOM 229 CG GLN A 15 3.419 0.454 -8.026 1.00 60.24 C ATOM 230 CD GLN A 15 4.051 -0.850 -8.519 1.00 10.21 C ATOM 231 OE1 GLN A 15 5.234 -0.910 -8.810 1.00 3.54 O ATOM 232 NE2 GLN A 15 3.278 -1.896 -8.625 1.00 61.22 N ATOM 0 H GLN A 15 4.996 3.811 -9.462 1.00 0.12 H new ATOM 0 HA GLN A 15 2.449 3.109 -8.356 1.00 30.02 H new ATOM 0 HB2 GLN A 15 4.012 1.651 -9.709 1.00 64.54 H new ATOM 0 HB3 GLN A 15 5.152 1.674 -8.378 1.00 64.54 H new ATOM 0 HG2 GLN A 15 3.485 0.496 -6.939 1.00 60.24 H new ATOM 0 HG3 GLN A 15 2.359 0.459 -8.282 1.00 60.24 H new ATOM 0 HE21 GLN A 15 2.291 -1.828 -8.377 1.00 61.22 H new ATOM 0 HE22 GLN A 15 3.661 -2.782 -8.956 1.00 61.22 H new ATOM 241 N VAL A 16 4.911 3.641 -6.190 1.00 0.43 N ATOM 242 CA VAL A 16 5.190 4.021 -4.783 1.00 23.11 C ATOM 243 C VAL A 16 4.311 5.225 -4.382 1.00 33.31 C ATOM 244 O VAL A 16 3.706 5.224 -3.315 1.00 11.21 O ATOM 245 CB VAL A 16 6.717 4.385 -4.542 1.00 70.23 C ATOM 246 CG1 VAL A 16 6.996 4.779 -3.064 1.00 34.21 C ATOM 247 CG2 VAL A 16 7.653 3.231 -4.974 1.00 11.15 C ATOM 0 H VAL A 16 5.727 3.703 -6.799 1.00 0.43 H new ATOM 0 HA VAL A 16 4.955 3.154 -4.165 1.00 23.11 H new ATOM 0 HB VAL A 16 6.930 5.252 -5.167 1.00 70.23 H new ATOM 0 HG11 VAL A 16 8.052 5.020 -2.945 1.00 34.21 H new ATOM 0 HG12 VAL A 16 6.394 5.648 -2.799 1.00 34.21 H new ATOM 0 HG13 VAL A 16 6.738 3.946 -2.410 1.00 34.21 H new ATOM 0 HG21 VAL A 16 8.689 3.517 -4.794 1.00 11.15 H new ATOM 0 HG22 VAL A 16 7.418 2.336 -4.397 1.00 11.15 H new ATOM 0 HG23 VAL A 16 7.512 3.026 -6.035 1.00 11.15 H new ATOM 257 N ILE A 17 4.225 6.228 -5.290 1.00 0.33 N ATOM 258 CA ILE A 17 3.366 7.421 -5.114 1.00 23.25 C ATOM 259 C ILE A 17 1.870 7.025 -4.974 1.00 35.45 C ATOM 260 O ILE A 17 1.159 7.600 -4.155 1.00 73.42 O ATOM 261 CB ILE A 17 3.554 8.443 -6.305 1.00 24.51 C ATOM 262 CG1 ILE A 17 5.045 8.911 -6.414 1.00 23.21 C ATOM 263 CG2 ILE A 17 2.607 9.662 -6.173 1.00 64.43 C ATOM 264 CD1 ILE A 17 5.344 9.839 -7.582 1.00 52.05 C ATOM 0 H ILE A 17 4.750 6.231 -6.164 1.00 0.33 H new ATOM 0 HA ILE A 17 3.677 7.910 -4.191 1.00 23.25 H new ATOM 0 HB ILE A 17 3.289 7.919 -7.223 1.00 24.51 H new ATOM 0 HG12 ILE A 17 5.320 9.416 -5.488 1.00 23.21 H new ATOM 0 HG13 ILE A 17 5.681 8.030 -6.497 1.00 23.21 H new ATOM 0 HG21 ILE A 17 2.768 10.340 -7.011 1.00 64.43 H new ATOM 0 HG22 ILE A 17 1.572 9.321 -6.176 1.00 64.43 H new ATOM 0 HG23 ILE A 17 2.814 10.184 -5.239 1.00 64.43 H new ATOM 0 HD11 ILE A 17 6.400 10.107 -7.572 1.00 52.05 H new ATOM 0 HD12 ILE A 17 5.107 9.334 -8.518 1.00 52.05 H new ATOM 0 HD13 ILE A 17 4.740 10.742 -7.493 1.00 52.05 H new ATOM 276 N GLU A 18 1.416 6.021 -5.758 1.00 60.35 N ATOM 277 CA GLU A 18 0.031 5.481 -5.680 1.00 11.21 C ATOM 278 C GLU A 18 -0.248 4.855 -4.296 1.00 63.12 C ATOM 279 O GLU A 18 -1.296 5.099 -3.688 1.00 11.31 O ATOM 280 CB GLU A 18 -0.206 4.417 -6.787 1.00 34.51 C ATOM 281 CG GLU A 18 -0.172 4.950 -8.231 1.00 13.33 C ATOM 282 CD GLU A 18 -1.324 5.916 -8.547 1.00 45.32 C ATOM 283 OE1 GLU A 18 -2.439 5.447 -8.855 1.00 11.20 O ATOM 284 OE2 GLU A 18 -1.131 7.142 -8.477 1.00 74.11 O ATOM 0 H GLU A 18 1.994 5.561 -6.462 1.00 60.35 H new ATOM 0 HA GLU A 18 -0.654 6.315 -5.831 1.00 11.21 H new ATOM 0 HB2 GLU A 18 0.550 3.638 -6.687 1.00 34.51 H new ATOM 0 HB3 GLU A 18 -1.174 3.946 -6.614 1.00 34.51 H new ATOM 0 HG2 GLU A 18 0.777 5.458 -8.401 1.00 13.33 H new ATOM 0 HG3 GLU A 18 -0.212 4.109 -8.923 1.00 13.33 H new ATOM 291 N LEU A 19 0.713 4.052 -3.816 1.00 53.10 N ATOM 292 CA LEU A 19 0.691 3.472 -2.459 1.00 21.45 C ATOM 293 C LEU A 19 0.649 4.584 -1.374 1.00 35.33 C ATOM 294 O LEU A 19 -0.030 4.429 -0.362 1.00 4.40 O ATOM 295 CB LEU A 19 1.945 2.585 -2.265 1.00 62.15 C ATOM 296 CG LEU A 19 2.032 1.276 -3.102 1.00 51.32 C ATOM 297 CD1 LEU A 19 3.461 0.705 -3.097 1.00 3.41 C ATOM 298 CD2 LEU A 19 1.027 0.224 -2.593 1.00 44.23 C ATOM 0 H LEU A 19 1.533 3.783 -4.359 1.00 53.10 H new ATOM 0 HA LEU A 19 -0.210 2.868 -2.351 1.00 21.45 H new ATOM 0 HB2 LEU A 19 2.823 3.189 -2.492 1.00 62.15 H new ATOM 0 HB3 LEU A 19 2.007 2.316 -1.211 1.00 62.15 H new ATOM 0 HG LEU A 19 1.772 1.527 -4.130 1.00 51.32 H new ATOM 0 HD11 LEU A 19 3.490 -0.209 -3.690 1.00 3.41 H new ATOM 0 HD12 LEU A 19 4.147 1.437 -3.525 1.00 3.41 H new ATOM 0 HD13 LEU A 19 3.760 0.483 -2.073 1.00 3.41 H new ATOM 0 HD21 LEU A 19 1.110 -0.680 -3.196 1.00 44.23 H new ATOM 0 HD22 LEU A 19 1.245 -0.013 -1.552 1.00 44.23 H new ATOM 0 HD23 LEU A 19 0.015 0.620 -2.671 1.00 44.23 H new ATOM 310 N GLU A 20 1.389 5.699 -1.615 1.00 63.13 N ATOM 311 CA GLU A 20 1.413 6.889 -0.721 1.00 31.45 C ATOM 312 C GLU A 20 0.073 7.659 -0.755 1.00 72.34 C ATOM 313 O GLU A 20 -0.293 8.301 0.225 1.00 53.13 O ATOM 314 CB GLU A 20 2.563 7.861 -1.104 1.00 10.42 C ATOM 315 CG GLU A 20 3.988 7.300 -0.927 1.00 71.41 C ATOM 316 CD GLU A 20 5.084 8.319 -1.282 1.00 5.40 C ATOM 317 OE1 GLU A 20 5.441 8.440 -2.476 1.00 34.14 O ATOM 318 OE2 GLU A 20 5.579 9.016 -0.364 1.00 41.42 O ATOM 0 H GLU A 20 1.987 5.798 -2.436 1.00 63.13 H new ATOM 0 HA GLU A 20 1.579 6.512 0.288 1.00 31.45 H new ATOM 0 HB2 GLU A 20 2.434 8.158 -2.145 1.00 10.42 H new ATOM 0 HB3 GLU A 20 2.469 8.764 -0.501 1.00 10.42 H new ATOM 0 HG2 GLU A 20 4.120 6.978 0.106 1.00 71.41 H new ATOM 0 HG3 GLU A 20 4.105 6.416 -1.554 1.00 71.41 H new ATOM 325 N ARG A 21 -0.628 7.618 -1.907 1.00 20.43 N ATOM 326 CA ARG A 21 -1.970 8.224 -2.056 1.00 65.22 C ATOM 327 C ARG A 21 -3.015 7.475 -1.200 1.00 22.41 C ATOM 328 O ARG A 21 -3.924 8.090 -0.647 1.00 12.34 O ATOM 329 CB ARG A 21 -2.397 8.280 -3.552 1.00 65.11 C ATOM 330 CG ARG A 21 -1.539 9.243 -4.411 1.00 43.44 C ATOM 331 CD ARG A 21 -1.915 9.224 -5.905 1.00 23.42 C ATOM 332 NE ARG A 21 -3.283 9.727 -6.156 1.00 62.34 N ATOM 333 CZ ARG A 21 -3.976 9.534 -7.266 1.00 24.24 C ATOM 334 NH1 ARG A 21 -3.546 8.755 -8.206 1.00 40.22 N ATOM 335 NH2 ARG A 21 -5.131 10.091 -7.395 1.00 24.05 N ATOM 0 H ARG A 21 -0.284 7.168 -2.755 1.00 20.43 H new ATOM 0 HA ARG A 21 -1.917 9.249 -1.690 1.00 65.22 H new ATOM 0 HB2 ARG A 21 -2.336 7.278 -3.976 1.00 65.11 H new ATOM 0 HB3 ARG A 21 -3.441 8.588 -3.611 1.00 65.11 H new ATOM 0 HG2 ARG A 21 -1.650 10.257 -4.028 1.00 43.44 H new ATOM 0 HG3 ARG A 21 -0.488 8.975 -4.304 1.00 43.44 H new ATOM 0 HD2 ARG A 21 -1.201 9.830 -6.463 1.00 23.42 H new ATOM 0 HD3 ARG A 21 -1.832 8.205 -6.283 1.00 23.42 H new ATOM 0 HE ARG A 21 -3.728 10.266 -5.413 1.00 62.34 H new ATOM 0 HH11 ARG A 21 -2.653 8.273 -8.100 1.00 40.22 H new ATOM 0 HH12 ARG A 21 -4.100 8.623 -9.052 1.00 40.22 H new ATOM 0 HH21 ARG A 21 -5.503 10.674 -6.645 1.00 24.05 H new ATOM 0 HH22 ARG A 21 -5.674 9.949 -8.247 1.00 24.05 H new ATOM 349 N LYS A 22 -2.853 6.149 -1.074 1.00 40.21 N ATOM 350 CA LYS A 22 -3.689 5.322 -0.177 1.00 65.32 C ATOM 351 C LYS A 22 -3.262 5.516 1.303 1.00 4.31 C ATOM 352 O LYS A 22 -4.107 5.668 2.202 1.00 20.32 O ATOM 353 CB LYS A 22 -3.574 3.831 -0.587 1.00 0.33 C ATOM 354 CG LYS A 22 -4.566 2.890 0.131 1.00 62.23 C ATOM 355 CD LYS A 22 -6.036 3.215 -0.220 1.00 3.13 C ATOM 356 CE LYS A 22 -7.035 2.298 0.493 1.00 63.42 C ATOM 357 NZ LYS A 22 -8.434 2.641 0.143 1.00 63.42 N ATOM 0 H LYS A 22 -2.146 5.619 -1.584 1.00 40.21 H new ATOM 0 HA LYS A 22 -4.728 5.637 -0.271 1.00 65.32 H new ATOM 0 HB2 LYS A 22 -3.730 3.750 -1.663 1.00 0.33 H new ATOM 0 HB3 LYS A 22 -2.559 3.489 -0.386 1.00 0.33 H new ATOM 0 HG2 LYS A 22 -4.348 1.858 -0.143 1.00 62.23 H new ATOM 0 HG3 LYS A 22 -4.425 2.970 1.209 1.00 62.23 H new ATOM 0 HD2 LYS A 22 -6.247 4.251 0.046 1.00 3.13 H new ATOM 0 HD3 LYS A 22 -6.175 3.128 -1.298 1.00 3.13 H new ATOM 0 HE2 LYS A 22 -6.835 1.261 0.223 1.00 63.42 H new ATOM 0 HE3 LYS A 22 -6.899 2.379 1.571 1.00 63.42 H new ATOM 0 HZ1 LYS A 22 -9.084 2.001 0.643 1.00 63.42 H new ATOM 0 HZ2 LYS A 22 -8.631 3.623 0.423 1.00 63.42 H new ATOM 0 HZ3 LYS A 22 -8.570 2.540 -0.883 1.00 63.42 H new ATOM 371 N PHE A 23 -1.934 5.543 1.508 1.00 22.55 N ATOM 372 CA PHE A 23 -1.283 5.701 2.825 1.00 60.34 C ATOM 373 C PHE A 23 -1.646 7.044 3.489 1.00 55.42 C ATOM 374 O PHE A 23 -1.798 7.121 4.711 1.00 32.10 O ATOM 375 CB PHE A 23 0.253 5.575 2.634 1.00 61.23 C ATOM 376 CG PHE A 23 1.094 5.706 3.902 1.00 2.32 C ATOM 377 CD1 PHE A 23 1.151 4.671 4.833 1.00 0.11 C ATOM 378 CD2 PHE A 23 1.843 6.860 4.154 1.00 72.23 C ATOM 379 CE1 PHE A 23 1.916 4.788 5.973 1.00 5.33 C ATOM 380 CE2 PHE A 23 2.611 6.973 5.293 1.00 42.24 C ATOM 381 CZ PHE A 23 2.651 5.936 6.202 1.00 45.22 C ATOM 0 H PHE A 23 -1.264 5.453 0.744 1.00 22.55 H new ATOM 0 HA PHE A 23 -1.642 4.918 3.494 1.00 60.34 H new ATOM 0 HB2 PHE A 23 0.465 4.608 2.178 1.00 61.23 H new ATOM 0 HB3 PHE A 23 0.576 6.338 1.926 1.00 61.23 H new ATOM 0 HD1 PHE A 23 0.588 3.766 4.659 1.00 0.11 H new ATOM 0 HD2 PHE A 23 1.819 7.675 3.446 1.00 72.23 H new ATOM 0 HE1 PHE A 23 1.941 3.980 6.690 1.00 5.33 H new ATOM 0 HE2 PHE A 23 3.181 7.872 5.474 1.00 42.24 H new ATOM 0 HZ PHE A 23 3.256 6.021 7.092 1.00 45.22 H new ATOM 391 N SER A 24 -1.758 8.095 2.670 1.00 13.32 N ATOM 392 CA SER A 24 -2.119 9.449 3.126 1.00 60.20 C ATOM 393 C SER A 24 -3.536 9.512 3.719 1.00 21.04 C ATOM 394 O SER A 24 -3.734 10.120 4.776 1.00 30.11 O ATOM 395 CB SER A 24 -1.981 10.464 1.972 1.00 15.54 C ATOM 396 OG SER A 24 -2.865 10.153 0.910 1.00 3.12 O ATOM 0 H SER A 24 -1.600 8.034 1.664 1.00 13.32 H new ATOM 0 HA SER A 24 -1.422 9.710 3.923 1.00 60.20 H new ATOM 0 HB2 SER A 24 -2.190 11.468 2.340 1.00 15.54 H new ATOM 0 HB3 SER A 24 -0.954 10.466 1.606 1.00 15.54 H new ATOM 0 HG SER A 24 -2.932 9.180 0.815 1.00 3.12 H new ATOM 402 N HIS A 25 -4.517 8.867 3.050 1.00 65.42 N ATOM 403 CA HIS A 25 -5.914 8.840 3.533 1.00 4.11 C ATOM 404 C HIS A 25 -6.071 7.923 4.768 1.00 11.51 C ATOM 405 O HIS A 25 -6.843 8.235 5.677 1.00 4.44 O ATOM 406 CB HIS A 25 -6.880 8.394 2.406 1.00 10.42 C ATOM 407 CG HIS A 25 -7.052 9.404 1.297 1.00 25.34 C ATOM 408 ND1 HIS A 25 -6.583 9.428 0.030 1.00 34.00 N flip ATOM 409 CD2 HIS A 25 -7.799 10.555 1.435 1.00 15.25 C flip ATOM 410 CE1 HIS A 25 -7.043 10.571 -0.560 1.00 31.03 C flip ATOM 411 NE2 HIS A 25 -7.774 11.231 0.306 1.00 73.52 N flip ATOM 0 H HIS A 25 -4.367 8.360 2.178 1.00 65.42 H new ATOM 0 HA HIS A 25 -6.173 9.855 3.833 1.00 4.11 H new ATOM 0 HB2 HIS A 25 -6.513 7.461 1.978 1.00 10.42 H new ATOM 0 HB3 HIS A 25 -7.856 8.182 2.843 1.00 10.42 H new ATOM 0 HD1 HIS A 25 -5.992 8.721 -0.407 1.00 34.00 H new ATOM 0 HD2 HIS A 25 -8.323 10.855 2.330 1.00 15.25 H new ATOM 0 HE1 HIS A 25 -6.838 10.881 -1.574 1.00 31.03 H new ATOM 420 N GLN A 26 -5.341 6.789 4.787 1.00 31.20 N ATOM 421 CA GLN A 26 -5.334 5.851 5.937 1.00 34.32 C ATOM 422 C GLN A 26 -3.973 5.120 6.054 1.00 70.32 C ATOM 423 O GLN A 26 -3.431 4.604 5.069 1.00 35.45 O ATOM 424 CB GLN A 26 -6.511 4.839 5.834 1.00 54.23 C ATOM 425 CG GLN A 26 -6.482 3.921 4.599 1.00 15.44 C ATOM 426 CD GLN A 26 -7.674 2.961 4.525 1.00 43.33 C ATOM 427 OE1 GLN A 26 -8.706 3.265 3.935 1.00 2.31 O ATOM 428 NE2 GLN A 26 -7.539 1.802 5.131 1.00 54.41 N ATOM 0 H GLN A 26 -4.743 6.496 4.014 1.00 31.20 H new ATOM 0 HA GLN A 26 -5.473 6.434 6.847 1.00 34.32 H new ATOM 0 HB2 GLN A 26 -6.513 4.217 6.729 1.00 54.23 H new ATOM 0 HB3 GLN A 26 -7.448 5.396 5.831 1.00 54.23 H new ATOM 0 HG2 GLN A 26 -6.464 4.536 3.699 1.00 15.44 H new ATOM 0 HG3 GLN A 26 -5.559 3.342 4.608 1.00 15.44 H new ATOM 0 HE21 GLN A 26 -6.669 1.577 5.614 1.00 54.41 H new ATOM 0 HE22 GLN A 26 -8.304 1.128 5.119 1.00 54.41 H new ATOM 437 N LYS A 27 -3.435 5.081 7.282 1.00 61.14 N ATOM 438 CA LYS A 27 -2.117 4.480 7.583 1.00 52.10 C ATOM 439 C LYS A 27 -2.208 2.950 7.679 1.00 30.52 C ATOM 440 O LYS A 27 -1.295 2.239 7.271 1.00 50.45 O ATOM 441 CB LYS A 27 -1.582 5.066 8.916 1.00 74.51 C ATOM 442 CG LYS A 27 -1.347 6.592 8.870 1.00 31.35 C ATOM 443 CD LYS A 27 -0.197 6.978 7.915 1.00 24.40 C ATOM 444 CE LYS A 27 -0.127 8.481 7.618 1.00 54.01 C ATOM 445 NZ LYS A 27 -1.318 8.952 6.859 1.00 31.02 N ATOM 0 H LYS A 27 -3.901 5.467 8.103 1.00 61.14 H new ATOM 0 HA LYS A 27 -1.432 4.720 6.770 1.00 52.10 H new ATOM 0 HB2 LYS A 27 -2.290 4.840 9.713 1.00 74.51 H new ATOM 0 HB3 LYS A 27 -0.646 4.570 9.171 1.00 74.51 H new ATOM 0 HG2 LYS A 27 -2.263 7.089 8.552 1.00 31.35 H new ATOM 0 HG3 LYS A 27 -1.120 6.953 9.873 1.00 31.35 H new ATOM 0 HD2 LYS A 27 0.749 6.657 8.350 1.00 24.40 H new ATOM 0 HD3 LYS A 27 -0.317 6.436 6.977 1.00 24.40 H new ATOM 0 HE2 LYS A 27 -0.052 9.033 8.555 1.00 54.01 H new ATOM 0 HE3 LYS A 27 0.776 8.697 7.047 1.00 54.01 H new ATOM 0 HZ1 LYS A 27 -1.076 9.817 6.335 1.00 31.02 H new ATOM 0 HZ2 LYS A 27 -1.617 8.214 6.190 1.00 31.02 H new ATOM 0 HZ3 LYS A 27 -2.094 9.154 7.521 1.00 31.02 H new ATOM 459 N TYR A 28 -3.321 2.469 8.240 1.00 14.40 N ATOM 460 CA TYR A 28 -3.601 1.034 8.431 1.00 42.12 C ATOM 461 C TYR A 28 -4.715 0.598 7.457 1.00 44.10 C ATOM 462 O TYR A 28 -5.796 1.199 7.440 1.00 3.21 O ATOM 463 CB TYR A 28 -4.038 0.771 9.898 1.00 72.13 C ATOM 464 CG TYR A 28 -3.065 1.323 10.956 1.00 13.15 C ATOM 465 CD1 TYR A 28 -1.962 0.583 11.382 1.00 71.24 C ATOM 466 CD2 TYR A 28 -3.247 2.595 11.518 1.00 72.11 C ATOM 467 CE1 TYR A 28 -1.083 1.081 12.326 1.00 13.14 C ATOM 468 CE2 TYR A 28 -2.369 3.096 12.457 1.00 13.32 C ATOM 469 CZ TYR A 28 -1.289 2.338 12.860 1.00 51.11 C ATOM 470 OH TYR A 28 -0.410 2.838 13.795 1.00 34.10 O ATOM 0 H TYR A 28 -4.069 3.072 8.582 1.00 14.40 H new ATOM 0 HA TYR A 28 -2.699 0.456 8.228 1.00 42.12 H new ATOM 0 HB2 TYR A 28 -5.021 1.215 10.058 1.00 72.13 H new ATOM 0 HB3 TYR A 28 -4.146 -0.304 10.046 1.00 72.13 H new ATOM 0 HD1 TYR A 28 -1.791 -0.399 10.966 1.00 71.24 H new ATOM 0 HD2 TYR A 28 -4.091 3.194 11.210 1.00 72.11 H new ATOM 0 HE1 TYR A 28 -0.238 0.489 12.645 1.00 13.14 H new ATOM 0 HE2 TYR A 28 -2.527 4.079 12.875 1.00 13.32 H new ATOM 0 HH TYR A 28 -0.698 3.734 14.068 1.00 34.10 H new ATOM 480 N LEU A 29 -4.437 -0.418 6.625 1.00 41.54 N ATOM 481 CA LEU A 29 -5.432 -0.992 5.690 1.00 33.30 C ATOM 482 C LEU A 29 -6.162 -2.192 6.327 1.00 4.45 C ATOM 483 O LEU A 29 -5.589 -2.917 7.141 1.00 75.34 O ATOM 484 CB LEU A 29 -4.732 -1.456 4.381 1.00 33.42 C ATOM 485 CG LEU A 29 -3.908 -0.377 3.614 1.00 1.13 C ATOM 486 CD1 LEU A 29 -3.326 -0.947 2.308 1.00 34.43 C ATOM 487 CD2 LEU A 29 -4.740 0.891 3.343 1.00 62.22 C ATOM 0 H LEU A 29 -3.522 -0.867 6.577 1.00 41.54 H new ATOM 0 HA LEU A 29 -6.163 -0.216 5.462 1.00 33.30 H new ATOM 0 HB2 LEU A 29 -4.067 -2.284 4.625 1.00 33.42 H new ATOM 0 HB3 LEU A 29 -5.494 -1.847 3.707 1.00 33.42 H new ATOM 0 HG LEU A 29 -3.076 -0.089 4.256 1.00 1.13 H new ATOM 0 HD11 LEU A 29 -2.757 -0.172 1.795 1.00 34.43 H new ATOM 0 HD12 LEU A 29 -2.670 -1.787 2.538 1.00 34.43 H new ATOM 0 HD13 LEU A 29 -4.138 -1.286 1.665 1.00 34.43 H new ATOM 0 HD21 LEU A 29 -4.130 1.618 2.807 1.00 62.22 H new ATOM 0 HD22 LEU A 29 -5.611 0.633 2.740 1.00 62.22 H new ATOM 0 HD23 LEU A 29 -5.068 1.320 4.290 1.00 62.22 H new ATOM 499 N SER A 30 -7.430 -2.389 5.954 1.00 34.22 N ATOM 500 CA SER A 30 -8.145 -3.659 6.214 1.00 60.10 C ATOM 501 C SER A 30 -7.913 -4.607 5.021 1.00 42.15 C ATOM 502 O SER A 30 -7.289 -4.212 4.020 1.00 53.41 O ATOM 503 CB SER A 30 -9.652 -3.410 6.442 1.00 52.04 C ATOM 504 OG SER A 30 -9.869 -2.528 7.533 1.00 44.51 O ATOM 0 H SER A 30 -7.991 -1.688 5.469 1.00 34.22 H new ATOM 0 HA SER A 30 -7.757 -4.117 7.124 1.00 60.10 H new ATOM 0 HB2 SER A 30 -10.094 -2.990 5.539 1.00 52.04 H new ATOM 0 HB3 SER A 30 -10.155 -4.358 6.632 1.00 52.04 H new ATOM 0 HG SER A 30 -10.831 -2.387 7.653 1.00 44.51 H new ATOM 510 N ALA A 31 -8.403 -5.855 5.137 1.00 42.43 N ATOM 511 CA ALA A 31 -8.263 -6.880 4.074 1.00 60.12 C ATOM 512 C ALA A 31 -8.786 -6.397 2.678 1.00 4.51 C ATOM 513 O ALA A 31 -8.064 -6.561 1.685 1.00 22.11 O ATOM 514 CB ALA A 31 -8.921 -8.211 4.510 1.00 15.44 C ATOM 0 H ALA A 31 -8.904 -6.184 5.962 1.00 42.43 H new ATOM 0 HA ALA A 31 -7.195 -7.054 3.939 1.00 60.12 H new ATOM 0 HB1 ALA A 31 -8.808 -8.950 3.717 1.00 15.44 H new ATOM 0 HB2 ALA A 31 -8.439 -8.575 5.417 1.00 15.44 H new ATOM 0 HB3 ALA A 31 -9.981 -8.047 4.704 1.00 15.44 H new ATOM 520 N PRO A 32 -10.027 -5.787 2.553 1.00 24.44 N ATOM 521 CA PRO A 32 -10.492 -5.233 1.256 1.00 25.20 C ATOM 522 C PRO A 32 -9.585 -4.095 0.690 1.00 5.01 C ATOM 523 O PRO A 32 -9.262 -4.121 -0.498 1.00 12.51 O ATOM 524 CB PRO A 32 -11.942 -4.750 1.543 1.00 20.21 C ATOM 525 CG PRO A 32 -12.040 -4.633 3.036 1.00 22.41 C ATOM 526 CD PRO A 32 -11.085 -5.656 3.600 1.00 3.20 C ATOM 0 HA PRO A 32 -10.449 -5.987 0.470 1.00 25.20 H new ATOM 0 HB2 PRO A 32 -12.139 -3.792 1.061 1.00 20.21 H new ATOM 0 HB3 PRO A 32 -12.675 -5.458 1.156 1.00 20.21 H new ATOM 0 HG2 PRO A 32 -11.775 -3.629 3.366 1.00 22.41 H new ATOM 0 HG3 PRO A 32 -13.058 -4.822 3.376 1.00 22.41 H new ATOM 0 HD2 PRO A 32 -10.666 -5.327 4.551 1.00 3.20 H new ATOM 0 HD3 PRO A 32 -11.584 -6.608 3.783 1.00 3.20 H new ATOM 534 N GLU A 33 -9.150 -3.121 1.533 1.00 71.02 N ATOM 535 CA GLU A 33 -8.265 -2.000 1.075 1.00 3.12 C ATOM 536 C GLU A 33 -6.922 -2.508 0.507 1.00 23.21 C ATOM 537 O GLU A 33 -6.475 -2.046 -0.548 1.00 11.34 O ATOM 538 CB GLU A 33 -7.948 -0.970 2.205 1.00 10.21 C ATOM 539 CG GLU A 33 -9.138 -0.121 2.714 1.00 2.20 C ATOM 540 CD GLU A 33 -9.927 -0.778 3.853 1.00 22.14 C ATOM 541 OE1 GLU A 33 -10.776 -1.637 3.576 1.00 62.41 O ATOM 542 OE2 GLU A 33 -9.676 -0.448 5.033 1.00 72.30 O ATOM 0 H GLU A 33 -9.391 -3.083 2.523 1.00 71.02 H new ATOM 0 HA GLU A 33 -8.838 -1.505 0.290 1.00 3.12 H new ATOM 0 HB2 GLU A 33 -7.527 -1.511 3.052 1.00 10.21 H new ATOM 0 HB3 GLU A 33 -7.175 -0.292 1.843 1.00 10.21 H new ATOM 0 HG2 GLU A 33 -8.764 0.845 3.054 1.00 2.20 H new ATOM 0 HG3 GLU A 33 -9.814 0.074 1.882 1.00 2.20 H new ATOM 549 N ARG A 34 -6.289 -3.447 1.234 1.00 3.42 N ATOM 550 CA ARG A 34 -4.960 -3.986 0.882 1.00 52.42 C ATOM 551 C ARG A 34 -5.004 -4.814 -0.425 1.00 50.43 C ATOM 552 O ARG A 34 -4.114 -4.695 -1.272 1.00 64.11 O ATOM 553 CB ARG A 34 -4.419 -4.841 2.059 1.00 12.42 C ATOM 554 CG ARG A 34 -2.980 -5.368 1.867 1.00 55.53 C ATOM 555 CD ARG A 34 -2.510 -6.245 3.038 1.00 24.21 C ATOM 556 NE ARG A 34 -3.380 -7.416 3.221 1.00 42.03 N ATOM 557 CZ ARG A 34 -3.415 -8.194 4.280 1.00 61.35 C ATOM 558 NH1 ARG A 34 -2.648 -7.979 5.307 1.00 1.24 N ATOM 559 NH2 ARG A 34 -4.236 -9.194 4.298 1.00 4.51 N ATOM 0 H ARG A 34 -6.683 -3.854 2.082 1.00 3.42 H new ATOM 0 HA ARG A 34 -4.286 -3.148 0.705 1.00 52.42 H new ATOM 0 HB2 ARG A 34 -4.454 -4.244 2.970 1.00 12.42 H new ATOM 0 HB3 ARG A 34 -5.085 -5.690 2.209 1.00 12.42 H new ATOM 0 HG2 ARG A 34 -2.928 -5.944 0.943 1.00 55.53 H new ATOM 0 HG3 ARG A 34 -2.300 -4.524 1.755 1.00 55.53 H new ATOM 0 HD2 ARG A 34 -1.487 -6.576 2.858 1.00 24.21 H new ATOM 0 HD3 ARG A 34 -2.497 -5.654 3.954 1.00 24.21 H new ATOM 0 HE ARG A 34 -4.015 -7.646 2.456 1.00 42.03 H new ATOM 0 HH11 ARG A 34 -2.000 -7.192 5.303 1.00 1.24 H new ATOM 0 HH12 ARG A 34 -2.694 -8.598 6.117 1.00 1.24 H new ATOM 0 HH21 ARG A 34 -4.844 -9.369 3.498 1.00 4.51 H new ATOM 0 HH22 ARG A 34 -4.275 -9.807 5.112 1.00 4.51 H new ATOM 573 N ALA A 35 -6.063 -5.643 -0.568 1.00 11.00 N ATOM 574 CA ALA A 35 -6.288 -6.473 -1.769 1.00 21.21 C ATOM 575 C ALA A 35 -6.572 -5.619 -3.022 1.00 41.41 C ATOM 576 O ALA A 35 -5.992 -5.870 -4.083 1.00 73.54 O ATOM 577 CB ALA A 35 -7.430 -7.463 -1.518 1.00 21.32 C ATOM 0 H ALA A 35 -6.783 -5.754 0.146 1.00 11.00 H new ATOM 0 HA ALA A 35 -5.370 -7.027 -1.964 1.00 21.21 H new ATOM 0 HB1 ALA A 35 -7.588 -8.070 -2.409 1.00 21.32 H new ATOM 0 HB2 ALA A 35 -7.173 -8.110 -0.679 1.00 21.32 H new ATOM 0 HB3 ALA A 35 -8.343 -6.914 -1.286 1.00 21.32 H new ATOM 583 N HIS A 36 -7.473 -4.613 -2.889 1.00 54.42 N ATOM 584 CA HIS A 36 -7.780 -3.656 -3.983 1.00 50.41 C ATOM 585 C HIS A 36 -6.511 -2.911 -4.450 1.00 75.04 C ATOM 586 O HIS A 36 -6.211 -2.880 -5.638 1.00 51.34 O ATOM 587 CB HIS A 36 -8.858 -2.621 -3.553 1.00 31.23 C ATOM 588 CG HIS A 36 -10.282 -3.120 -3.598 1.00 20.54 C ATOM 589 ND1 HIS A 36 -10.883 -3.545 -4.760 1.00 71.20 N ATOM 590 CD2 HIS A 36 -11.234 -3.217 -2.637 1.00 11.12 C ATOM 591 CE1 HIS A 36 -12.133 -3.870 -4.515 1.00 40.23 C ATOM 592 NE2 HIS A 36 -12.372 -3.684 -3.238 1.00 70.00 N ATOM 0 H HIS A 36 -8.001 -4.443 -2.033 1.00 54.42 H new ATOM 0 HA HIS A 36 -8.172 -4.245 -4.813 1.00 50.41 H new ATOM 0 HB2 HIS A 36 -8.637 -2.291 -2.538 1.00 31.23 H new ATOM 0 HB3 HIS A 36 -8.776 -1.746 -4.198 1.00 31.23 H new ATOM 0 HD2 HIS A 36 -11.116 -2.971 -1.592 1.00 11.12 H new ATOM 0 HE1 HIS A 36 -12.845 -4.230 -5.243 1.00 40.23 H new ATOM 0 HE2 HIS A 36 -13.261 -3.859 -2.770 1.00 70.00 H new ATOM 601 N LEU A 37 -5.772 -2.345 -3.486 1.00 74.11 N ATOM 602 CA LEU A 37 -4.529 -1.586 -3.741 1.00 50.34 C ATOM 603 C LEU A 37 -3.460 -2.457 -4.453 1.00 32.40 C ATOM 604 O LEU A 37 -2.778 -1.993 -5.381 1.00 20.42 O ATOM 605 CB LEU A 37 -3.996 -1.041 -2.396 1.00 55.35 C ATOM 606 CG LEU A 37 -2.690 -0.194 -2.449 1.00 14.40 C ATOM 607 CD1 LEU A 37 -2.839 1.055 -3.338 1.00 22.11 C ATOM 608 CD2 LEU A 37 -2.241 0.191 -1.037 1.00 4.30 C ATOM 0 H LEU A 37 -6.018 -2.399 -2.498 1.00 74.11 H new ATOM 0 HA LEU A 37 -4.751 -0.756 -4.412 1.00 50.34 H new ATOM 0 HB2 LEU A 37 -4.778 -0.432 -1.943 1.00 55.35 H new ATOM 0 HB3 LEU A 37 -3.825 -1.887 -1.730 1.00 55.35 H new ATOM 0 HG LEU A 37 -1.920 -0.816 -2.904 1.00 14.40 H new ATOM 0 HD11 LEU A 37 -1.902 1.612 -3.343 1.00 22.11 H new ATOM 0 HD12 LEU A 37 -3.085 0.750 -4.355 1.00 22.11 H new ATOM 0 HD13 LEU A 37 -3.636 1.688 -2.946 1.00 22.11 H new ATOM 0 HD21 LEU A 37 -1.327 0.782 -1.094 1.00 4.30 H new ATOM 0 HD22 LEU A 37 -3.023 0.777 -0.554 1.00 4.30 H new ATOM 0 HD23 LEU A 37 -2.053 -0.712 -0.456 1.00 4.30 H new ATOM 620 N ALA A 38 -3.352 -3.727 -4.011 1.00 42.14 N ATOM 621 CA ALA A 38 -2.450 -4.726 -4.612 1.00 4.10 C ATOM 622 C ALA A 38 -2.780 -4.977 -6.105 1.00 74.22 C ATOM 623 O ALA A 38 -1.936 -4.760 -6.964 1.00 61.21 O ATOM 624 CB ALA A 38 -2.503 -6.039 -3.811 1.00 21.13 C ATOM 0 H ALA A 38 -3.891 -4.088 -3.224 1.00 42.14 H new ATOM 0 HA ALA A 38 -1.436 -4.328 -4.570 1.00 4.10 H new ATOM 0 HB1 ALA A 38 -1.833 -6.769 -4.264 1.00 21.13 H new ATOM 0 HB2 ALA A 38 -2.193 -5.851 -2.783 1.00 21.13 H new ATOM 0 HB3 ALA A 38 -3.521 -6.428 -3.817 1.00 21.13 H new ATOM 630 N LYS A 39 -4.031 -5.385 -6.403 1.00 11.11 N ATOM 631 CA LYS A 39 -4.456 -5.768 -7.782 1.00 75.02 C ATOM 632 C LYS A 39 -4.494 -4.568 -8.768 1.00 2.03 C ATOM 633 O LYS A 39 -4.250 -4.745 -9.968 1.00 31.22 O ATOM 634 CB LYS A 39 -5.826 -6.496 -7.735 1.00 12.35 C ATOM 635 CG LYS A 39 -7.009 -5.651 -7.210 1.00 33.11 C ATOM 636 CD LYS A 39 -8.301 -6.480 -7.005 1.00 32.12 C ATOM 637 CE LYS A 39 -8.128 -7.612 -5.976 1.00 42.20 C ATOM 638 NZ LYS A 39 -9.387 -8.369 -5.765 1.00 54.44 N ATOM 0 H LYS A 39 -4.774 -5.461 -5.709 1.00 11.11 H new ATOM 0 HA LYS A 39 -3.699 -6.449 -8.170 1.00 75.02 H new ATOM 0 HB2 LYS A 39 -6.068 -6.844 -8.739 1.00 12.35 H new ATOM 0 HB3 LYS A 39 -5.727 -7.381 -7.106 1.00 12.35 H new ATOM 0 HG2 LYS A 39 -6.727 -5.189 -6.264 1.00 33.11 H new ATOM 0 HG3 LYS A 39 -7.210 -4.842 -7.912 1.00 33.11 H new ATOM 0 HD2 LYS A 39 -9.103 -5.818 -6.679 1.00 32.12 H new ATOM 0 HD3 LYS A 39 -8.608 -6.907 -7.960 1.00 32.12 H new ATOM 0 HE2 LYS A 39 -7.348 -8.294 -6.315 1.00 42.20 H new ATOM 0 HE3 LYS A 39 -7.794 -7.192 -5.027 1.00 42.20 H new ATOM 0 HZ1 LYS A 39 -9.227 -9.121 -5.065 1.00 54.44 H new ATOM 0 HZ2 LYS A 39 -10.125 -7.725 -5.417 1.00 54.44 H new ATOM 0 HZ3 LYS A 39 -9.692 -8.792 -6.665 1.00 54.44 H new ATOM 652 N ASN A 40 -4.801 -3.359 -8.253 1.00 63.21 N ATOM 653 CA ASN A 40 -4.736 -2.101 -9.042 1.00 30.05 C ATOM 654 C ASN A 40 -3.299 -1.801 -9.535 1.00 20.14 C ATOM 655 O ASN A 40 -3.110 -1.255 -10.624 1.00 11.25 O ATOM 656 CB ASN A 40 -5.281 -0.899 -8.224 1.00 73.45 C ATOM 657 CG ASN A 40 -6.791 -0.964 -7.972 1.00 64.43 C ATOM 658 OD1 ASN A 40 -7.550 -1.493 -8.775 1.00 60.11 O ATOM 659 ND2 ASN A 40 -7.242 -0.429 -6.858 1.00 73.13 N ATOM 0 H ASN A 40 -5.099 -3.223 -7.287 1.00 63.21 H new ATOM 0 HA ASN A 40 -5.368 -2.245 -9.918 1.00 30.05 H new ATOM 0 HB2 ASN A 40 -4.763 -0.857 -7.266 1.00 73.45 H new ATOM 0 HB3 ASN A 40 -5.049 0.025 -8.753 1.00 73.45 H new ATOM 0 HD21 ASN A 40 -8.240 -0.450 -6.650 1.00 73.13 H new ATOM 0 HD22 ASN A 40 -6.593 0.007 -6.202 1.00 73.13 H new ATOM 666 N LEU A 41 -2.292 -2.170 -8.716 1.00 22.15 N ATOM 667 CA LEU A 41 -0.852 -1.948 -9.028 1.00 5.31 C ATOM 668 C LEU A 41 -0.109 -3.265 -9.393 1.00 2.44 C ATOM 669 O LEU A 41 1.105 -3.247 -9.616 1.00 12.42 O ATOM 670 CB LEU A 41 -0.183 -1.262 -7.806 1.00 44.12 C ATOM 671 CG LEU A 41 -0.797 0.104 -7.372 1.00 64.01 C ATOM 672 CD1 LEU A 41 -0.081 0.671 -6.131 1.00 33.33 C ATOM 673 CD2 LEU A 41 -0.789 1.115 -8.541 1.00 21.21 C ATOM 0 H LEU A 41 -2.447 -2.630 -7.819 1.00 22.15 H new ATOM 0 HA LEU A 41 -0.785 -1.308 -9.908 1.00 5.31 H new ATOM 0 HB2 LEU A 41 -0.231 -1.946 -6.958 1.00 44.12 H new ATOM 0 HB3 LEU A 41 0.872 -1.109 -8.032 1.00 44.12 H new ATOM 0 HG LEU A 41 -1.837 -0.072 -7.096 1.00 64.01 H new ATOM 0 HD11 LEU A 41 -0.533 1.624 -5.854 1.00 33.33 H new ATOM 0 HD12 LEU A 41 -0.178 -0.031 -5.303 1.00 33.33 H new ATOM 0 HD13 LEU A 41 0.975 0.822 -6.357 1.00 33.33 H new ATOM 0 HD21 LEU A 41 -1.223 2.058 -8.209 1.00 21.21 H new ATOM 0 HD22 LEU A 41 0.237 1.283 -8.870 1.00 21.21 H new ATOM 0 HD23 LEU A 41 -1.375 0.718 -9.370 1.00 21.21 H new ATOM 685 N LYS A 42 -0.855 -4.394 -9.459 1.00 51.54 N ATOM 686 CA LYS A 42 -0.314 -5.756 -9.750 1.00 64.41 C ATOM 687 C LYS A 42 0.762 -6.232 -8.726 1.00 2.20 C ATOM 688 O LYS A 42 1.607 -7.083 -9.029 1.00 53.23 O ATOM 689 CB LYS A 42 0.185 -5.839 -11.225 1.00 42.23 C ATOM 690 CG LYS A 42 -0.925 -5.578 -12.270 1.00 11.44 C ATOM 691 CD LYS A 42 -2.104 -6.579 -12.144 1.00 3.13 C ATOM 692 CE LYS A 42 -3.227 -6.316 -13.162 1.00 13.43 C ATOM 693 NZ LYS A 42 -2.772 -6.471 -14.569 1.00 1.00 N ATOM 0 H LYS A 42 -1.864 -4.391 -9.310 1.00 51.54 H new ATOM 0 HA LYS A 42 -1.138 -6.460 -9.630 1.00 64.41 H new ATOM 0 HB2 LYS A 42 0.986 -5.115 -11.370 1.00 42.23 H new ATOM 0 HB3 LYS A 42 0.612 -6.826 -11.400 1.00 42.23 H new ATOM 0 HG2 LYS A 42 -1.301 -4.562 -12.151 1.00 11.44 H new ATOM 0 HG3 LYS A 42 -0.500 -5.645 -13.272 1.00 11.44 H new ATOM 0 HD2 LYS A 42 -1.728 -7.593 -12.280 1.00 3.13 H new ATOM 0 HD3 LYS A 42 -2.515 -6.523 -11.136 1.00 3.13 H new ATOM 0 HE2 LYS A 42 -4.052 -7.003 -12.973 1.00 13.43 H new ATOM 0 HE3 LYS A 42 -3.614 -5.307 -13.018 1.00 13.43 H new ATOM 0 HZ1 LYS A 42 -3.581 -6.350 -15.211 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -2.051 -5.753 -14.782 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.365 -7.419 -14.700 1.00 1.00 H new ATOM 707 N LEU A 43 0.669 -5.698 -7.497 1.00 12.42 N ATOM 708 CA LEU A 43 1.476 -6.130 -6.329 1.00 60.54 C ATOM 709 C LEU A 43 0.785 -7.298 -5.590 1.00 3.32 C ATOM 710 O LEU A 43 -0.305 -7.729 -5.967 1.00 61.04 O ATOM 711 CB LEU A 43 1.654 -4.932 -5.355 1.00 62.13 C ATOM 712 CG LEU A 43 2.411 -3.703 -5.928 1.00 50.50 C ATOM 713 CD1 LEU A 43 2.365 -2.509 -4.954 1.00 1.43 C ATOM 714 CD2 LEU A 43 3.865 -4.071 -6.297 1.00 34.40 C ATOM 0 H LEU A 43 0.022 -4.941 -7.277 1.00 12.42 H new ATOM 0 HA LEU A 43 2.450 -6.470 -6.682 1.00 60.54 H new ATOM 0 HB2 LEU A 43 0.667 -4.606 -5.025 1.00 62.13 H new ATOM 0 HB3 LEU A 43 2.186 -5.283 -4.471 1.00 62.13 H new ATOM 0 HG LEU A 43 1.902 -3.397 -6.842 1.00 50.50 H new ATOM 0 HD11 LEU A 43 2.904 -1.666 -5.386 1.00 1.43 H new ATOM 0 HD12 LEU A 43 1.328 -2.224 -4.777 1.00 1.43 H new ATOM 0 HD13 LEU A 43 2.830 -2.792 -4.010 1.00 1.43 H new ATOM 0 HD21 LEU A 43 4.373 -3.193 -6.696 1.00 34.40 H new ATOM 0 HD22 LEU A 43 4.389 -4.420 -5.407 1.00 34.40 H new ATOM 0 HD23 LEU A 43 3.861 -4.860 -7.049 1.00 34.40 H new ATOM 726 N THR A 44 1.430 -7.801 -4.529 1.00 3.23 N ATOM 727 CA THR A 44 0.820 -8.798 -3.614 1.00 65.40 C ATOM 728 C THR A 44 0.477 -8.113 -2.280 1.00 1.12 C ATOM 729 O THR A 44 1.097 -7.102 -1.924 1.00 63.13 O ATOM 730 CB THR A 44 1.775 -10.010 -3.330 1.00 41.31 C ATOM 731 OG1 THR A 44 2.833 -9.623 -2.433 1.00 12.30 O ATOM 732 CG2 THR A 44 2.390 -10.571 -4.623 1.00 44.01 C ATOM 0 H THR A 44 2.382 -7.537 -4.275 1.00 3.23 H new ATOM 0 HA THR A 44 -0.076 -9.185 -4.099 1.00 65.40 H new ATOM 0 HB THR A 44 1.168 -10.790 -2.870 1.00 41.31 H new ATOM 0 HG1 THR A 44 3.418 -10.392 -2.266 1.00 12.30 H new ATOM 0 HG21 THR A 44 3.044 -11.408 -4.381 1.00 44.01 H new ATOM 0 HG22 THR A 44 1.595 -10.912 -5.286 1.00 44.01 H new ATOM 0 HG23 THR A 44 2.967 -9.791 -5.120 1.00 44.01 H new ATOM 740 N GLU A 45 -0.498 -8.673 -1.542 1.00 61.31 N ATOM 741 CA GLU A 45 -0.863 -8.186 -0.189 1.00 11.32 C ATOM 742 C GLU A 45 0.319 -8.255 0.805 1.00 3.00 C ATOM 743 O GLU A 45 0.357 -7.485 1.762 1.00 30.01 O ATOM 744 CB GLU A 45 -2.076 -8.967 0.372 1.00 50.45 C ATOM 745 CG GLU A 45 -3.395 -8.691 -0.367 1.00 32.31 C ATOM 746 CD GLU A 45 -4.593 -9.375 0.301 1.00 63.42 C ATOM 747 OE1 GLU A 45 -5.182 -8.787 1.235 1.00 52.32 O ATOM 748 OE2 GLU A 45 -4.939 -10.510 -0.088 1.00 24.03 O ATOM 0 H GLU A 45 -1.053 -9.468 -1.858 1.00 61.31 H new ATOM 0 HA GLU A 45 -1.135 -7.136 -0.301 1.00 11.32 H new ATOM 0 HB2 GLU A 45 -1.861 -10.035 0.324 1.00 50.45 H new ATOM 0 HB3 GLU A 45 -2.202 -8.714 1.425 1.00 50.45 H new ATOM 0 HG2 GLU A 45 -3.569 -7.616 -0.405 1.00 32.31 H new ATOM 0 HG3 GLU A 45 -3.310 -9.037 -1.397 1.00 32.31 H new ATOM 755 N THR A 46 1.272 -9.178 0.566 1.00 63.35 N ATOM 756 CA THR A 46 2.510 -9.279 1.364 1.00 71.31 C ATOM 757 C THR A 46 3.393 -8.034 1.154 1.00 11.04 C ATOM 758 O THR A 46 3.822 -7.410 2.117 1.00 1.03 O ATOM 759 CB THR A 46 3.323 -10.571 0.998 1.00 13.12 C ATOM 760 OG1 THR A 46 2.511 -11.736 1.221 1.00 4.21 O ATOM 761 CG2 THR A 46 4.623 -10.710 1.820 1.00 53.02 C ATOM 0 H THR A 46 1.206 -9.870 -0.180 1.00 63.35 H new ATOM 0 HA THR A 46 2.219 -9.341 2.413 1.00 71.31 H new ATOM 0 HB THR A 46 3.598 -10.483 -0.053 1.00 13.12 H new ATOM 0 HG1 THR A 46 3.022 -12.540 0.990 1.00 4.21 H new ATOM 0 HG21 THR A 46 5.144 -11.621 1.525 1.00 53.02 H new ATOM 0 HG22 THR A 46 5.265 -9.849 1.635 1.00 53.02 H new ATOM 0 HG23 THR A 46 4.379 -10.759 2.881 1.00 53.02 H new ATOM 769 N GLN A 47 3.622 -7.668 -0.126 1.00 35.13 N ATOM 770 CA GLN A 47 4.444 -6.494 -0.506 1.00 63.03 C ATOM 771 C GLN A 47 3.828 -5.179 0.010 1.00 35.21 C ATOM 772 O GLN A 47 4.541 -4.314 0.507 1.00 54.04 O ATOM 773 CB GLN A 47 4.594 -6.422 -2.046 1.00 12.32 C ATOM 774 CG GLN A 47 5.274 -7.648 -2.683 1.00 0.35 C ATOM 775 CD GLN A 47 5.303 -7.619 -4.212 1.00 41.24 C ATOM 776 OE1 GLN A 47 5.490 -6.455 -4.807 1.00 43.33 O flip ATOM 777 NE2 GLN A 47 5.199 -8.651 -4.861 1.00 51.13 N flip ATOM 0 H GLN A 47 3.244 -8.176 -0.925 1.00 35.13 H new ATOM 0 HA GLN A 47 5.424 -6.617 -0.045 1.00 63.03 H new ATOM 0 HB2 GLN A 47 3.605 -6.301 -2.489 1.00 12.32 H new ATOM 0 HB3 GLN A 47 5.169 -5.531 -2.300 1.00 12.32 H new ATOM 0 HG2 GLN A 47 6.296 -7.717 -2.312 1.00 0.35 H new ATOM 0 HG3 GLN A 47 4.755 -8.549 -2.357 1.00 0.35 H new ATOM 0 HE21 GLN A 47 5.055 -9.541 -4.384 1.00 51.13 H new ATOM 0 HE22 GLN A 47 5.256 -8.621 -5.879 1.00 51.13 H new ATOM 786 N VAL A 48 2.497 -5.051 -0.134 1.00 63.24 N ATOM 787 CA VAL A 48 1.733 -3.883 0.355 1.00 52.05 C ATOM 788 C VAL A 48 1.758 -3.795 1.909 1.00 41.24 C ATOM 789 O VAL A 48 1.841 -2.702 2.474 1.00 2.53 O ATOM 790 CB VAL A 48 0.248 -3.927 -0.176 1.00 23.11 C ATOM 791 CG1 VAL A 48 -0.601 -2.754 0.368 1.00 31.41 C ATOM 792 CG2 VAL A 48 0.213 -3.946 -1.727 1.00 54.02 C ATOM 0 H VAL A 48 1.918 -5.754 -0.593 1.00 63.24 H new ATOM 0 HA VAL A 48 2.214 -2.986 -0.035 1.00 52.05 H new ATOM 0 HB VAL A 48 -0.194 -4.851 0.196 1.00 23.11 H new ATOM 0 HG11 VAL A 48 -1.615 -2.826 -0.025 1.00 31.41 H new ATOM 0 HG12 VAL A 48 -0.629 -2.799 1.457 1.00 31.41 H new ATOM 0 HG13 VAL A 48 -0.158 -1.808 0.056 1.00 31.41 H new ATOM 0 HG21 VAL A 48 -0.822 -3.976 -2.067 1.00 54.02 H new ATOM 0 HG22 VAL A 48 0.696 -3.048 -2.113 1.00 54.02 H new ATOM 0 HG23 VAL A 48 0.741 -4.827 -2.092 1.00 54.02 H new ATOM 802 N LYS A 49 1.702 -4.964 2.584 1.00 60.40 N ATOM 803 CA LYS A 49 1.781 -5.058 4.064 1.00 4.25 C ATOM 804 C LYS A 49 3.159 -4.582 4.587 1.00 34.44 C ATOM 805 O LYS A 49 3.237 -3.751 5.498 1.00 50.34 O ATOM 806 CB LYS A 49 1.514 -6.516 4.518 1.00 45.12 C ATOM 807 CG LYS A 49 1.565 -6.748 6.045 1.00 62.31 C ATOM 808 CD LYS A 49 1.357 -8.232 6.431 1.00 13.31 C ATOM 809 CE LYS A 49 2.440 -9.158 5.838 1.00 3.15 C ATOM 810 NZ LYS A 49 2.272 -10.563 6.278 1.00 72.34 N ATOM 0 H LYS A 49 1.601 -5.868 2.123 1.00 60.40 H new ATOM 0 HA LYS A 49 1.018 -4.403 4.485 1.00 4.25 H new ATOM 0 HB2 LYS A 49 0.533 -6.820 4.153 1.00 45.12 H new ATOM 0 HB3 LYS A 49 2.247 -7.168 4.043 1.00 45.12 H new ATOM 0 HG2 LYS A 49 2.527 -6.409 6.428 1.00 62.31 H new ATOM 0 HG3 LYS A 49 0.798 -6.141 6.526 1.00 62.31 H new ATOM 0 HD2 LYS A 49 1.360 -8.325 7.517 1.00 13.31 H new ATOM 0 HD3 LYS A 49 0.376 -8.559 6.086 1.00 13.31 H new ATOM 0 HE2 LYS A 49 2.400 -9.112 4.750 1.00 3.15 H new ATOM 0 HE3 LYS A 49 3.426 -8.800 6.136 1.00 3.15 H new ATOM 0 HZ1 LYS A 49 3.020 -11.150 5.857 1.00 72.34 H new ATOM 0 HZ2 LYS A 49 2.336 -10.612 7.315 1.00 72.34 H new ATOM 0 HZ3 LYS A 49 1.342 -10.914 5.971 1.00 72.34 H new ATOM 824 N ILE A 50 4.232 -5.121 3.982 1.00 53.41 N ATOM 825 CA ILE A 50 5.630 -4.784 4.329 1.00 71.23 C ATOM 826 C ILE A 50 5.944 -3.305 3.999 1.00 32.33 C ATOM 827 O ILE A 50 6.634 -2.633 4.766 1.00 74.13 O ATOM 828 CB ILE A 50 6.639 -5.746 3.582 1.00 34.33 C ATOM 829 CG1 ILE A 50 6.374 -7.231 4.000 1.00 52.42 C ATOM 830 CG2 ILE A 50 8.117 -5.357 3.850 1.00 64.40 C ATOM 831 CD1 ILE A 50 7.192 -8.270 3.252 1.00 71.42 C ATOM 0 H ILE A 50 4.156 -5.808 3.232 1.00 53.41 H new ATOM 0 HA ILE A 50 5.752 -4.924 5.403 1.00 71.23 H new ATOM 0 HB ILE A 50 6.468 -5.641 2.511 1.00 34.33 H new ATOM 0 HG12 ILE A 50 6.575 -7.333 5.066 1.00 52.42 H new ATOM 0 HG13 ILE A 50 5.316 -7.450 3.853 1.00 52.42 H new ATOM 0 HG21 ILE A 50 8.776 -6.043 3.318 1.00 64.40 H new ATOM 0 HG22 ILE A 50 8.295 -4.340 3.501 1.00 64.40 H new ATOM 0 HG23 ILE A 50 8.320 -5.414 4.919 1.00 64.40 H new ATOM 0 HD11 ILE A 50 6.935 -9.265 3.614 1.00 71.42 H new ATOM 0 HD12 ILE A 50 6.975 -8.205 2.186 1.00 71.42 H new ATOM 0 HD13 ILE A 50 8.253 -8.086 3.418 1.00 71.42 H new ATOM 843 N TRP A 51 5.404 -2.814 2.864 1.00 11.24 N ATOM 844 CA TRP A 51 5.550 -1.405 2.439 1.00 15.55 C ATOM 845 C TRP A 51 4.935 -0.460 3.499 1.00 64.02 C ATOM 846 O TRP A 51 5.638 0.370 4.063 1.00 1.45 O ATOM 847 CB TRP A 51 4.896 -1.186 1.039 1.00 22.01 C ATOM 848 CG TRP A 51 5.251 0.135 0.373 1.00 31.24 C ATOM 849 CD1 TRP A 51 6.300 0.380 -0.475 1.00 3.54 C ATOM 850 CD2 TRP A 51 4.562 1.385 0.508 1.00 14.51 C ATOM 851 NE1 TRP A 51 6.304 1.696 -0.861 1.00 31.34 N ATOM 852 CE2 TRP A 51 5.246 2.332 -0.273 1.00 60.21 C ATOM 853 CE3 TRP A 51 3.435 1.790 1.219 1.00 13.31 C ATOM 854 CZ2 TRP A 51 4.834 3.659 -0.354 1.00 54.33 C ATOM 855 CZ3 TRP A 51 3.026 3.101 1.141 1.00 54.41 C ATOM 856 CH2 TRP A 51 3.723 4.023 0.358 1.00 44.11 C ATOM 0 H TRP A 51 4.856 -3.381 2.217 1.00 11.24 H new ATOM 0 HA TRP A 51 6.611 -1.171 2.352 1.00 15.55 H new ATOM 0 HB2 TRP A 51 5.196 -2.002 0.381 1.00 22.01 H new ATOM 0 HB3 TRP A 51 3.813 -1.244 1.146 1.00 22.01 H new ATOM 0 HD1 TRP A 51 7.021 -0.358 -0.794 1.00 3.54 H new ATOM 0 HE1 TRP A 51 6.985 2.129 -1.485 1.00 31.34 H new ATOM 0 HE3 TRP A 51 2.888 1.083 1.825 1.00 13.31 H new ATOM 0 HZ2 TRP A 51 5.372 4.376 -0.957 1.00 54.33 H new ATOM 0 HZ3 TRP A 51 2.154 3.421 1.693 1.00 54.41 H new ATOM 0 HH2 TRP A 51 3.378 5.045 0.313 1.00 44.11 H new ATOM 867 N PHE A 52 3.625 -0.635 3.780 1.00 74.43 N ATOM 868 CA PHE A 52 2.892 0.147 4.817 1.00 4.24 C ATOM 869 C PHE A 52 3.532 0.040 6.225 1.00 44.25 C ATOM 870 O PHE A 52 3.485 1.003 7.001 1.00 3.33 O ATOM 871 CB PHE A 52 1.386 -0.269 4.854 1.00 53.14 C ATOM 872 CG PHE A 52 0.522 0.487 3.838 1.00 61.11 C ATOM 873 CD1 PHE A 52 0.664 0.275 2.469 1.00 0.34 C ATOM 874 CD2 PHE A 52 -0.415 1.432 4.258 1.00 5.42 C ATOM 875 CE1 PHE A 52 -0.084 0.992 1.557 1.00 1.22 C ATOM 876 CE2 PHE A 52 -1.169 2.141 3.343 1.00 22.31 C ATOM 877 CZ PHE A 52 -1.006 1.920 1.994 1.00 65.21 C ATOM 0 H PHE A 52 3.041 -1.319 3.299 1.00 74.43 H new ATOM 0 HA PHE A 52 2.964 1.196 4.528 1.00 4.24 H new ATOM 0 HB2 PHE A 52 1.307 -1.339 4.662 1.00 53.14 H new ATOM 0 HB3 PHE A 52 0.993 -0.095 5.856 1.00 53.14 H new ATOM 0 HD1 PHE A 52 1.370 -0.462 2.115 1.00 0.34 H new ATOM 0 HD2 PHE A 52 -0.553 1.612 5.314 1.00 5.42 H new ATOM 0 HE1 PHE A 52 0.053 0.826 0.499 1.00 1.22 H new ATOM 0 HE2 PHE A 52 -1.888 2.870 3.687 1.00 22.31 H new ATOM 0 HZ PHE A 52 -1.599 2.472 1.280 1.00 65.21 H new ATOM 887 N GLN A 53 4.135 -1.127 6.536 1.00 23.51 N ATOM 888 CA GLN A 53 4.871 -1.337 7.801 1.00 31.41 C ATOM 889 C GLN A 53 6.133 -0.436 7.871 1.00 4.33 C ATOM 890 O GLN A 53 6.324 0.299 8.849 1.00 51.51 O ATOM 891 CB GLN A 53 5.259 -2.836 7.965 1.00 12.31 C ATOM 892 CG GLN A 53 6.108 -3.141 9.219 1.00 3.14 C ATOM 893 CD GLN A 53 6.473 -4.615 9.398 1.00 45.05 C ATOM 894 OE1 GLN A 53 5.716 -5.503 9.045 1.00 15.02 O ATOM 895 NE2 GLN A 53 7.649 -4.885 9.933 1.00 12.21 N ATOM 0 H GLN A 53 4.126 -1.943 5.924 1.00 23.51 H new ATOM 0 HA GLN A 53 4.213 -1.057 8.623 1.00 31.41 H new ATOM 0 HB2 GLN A 53 4.348 -3.433 8.004 1.00 12.31 H new ATOM 0 HB3 GLN A 53 5.811 -3.155 7.081 1.00 12.31 H new ATOM 0 HG2 GLN A 53 7.027 -2.556 9.171 1.00 3.14 H new ATOM 0 HG3 GLN A 53 5.563 -2.806 10.101 1.00 3.14 H new ATOM 0 HE21 GLN A 53 8.265 -4.125 10.221 1.00 12.21 H new ATOM 0 HE22 GLN A 53 7.942 -5.854 10.059 1.00 12.21 H new ATOM 904 N ASN A 54 6.971 -0.493 6.808 1.00 32.02 N ATOM 905 CA ASN A 54 8.205 0.328 6.687 1.00 71.52 C ATOM 906 C ASN A 54 7.885 1.834 6.723 1.00 33.23 C ATOM 907 O ASN A 54 8.564 2.600 7.399 1.00 33.22 O ATOM 908 CB ASN A 54 8.970 -0.012 5.377 1.00 14.20 C ATOM 909 CG ASN A 54 9.522 -1.437 5.342 1.00 64.41 C ATOM 910 OD1 ASN A 54 9.869 -2.008 6.370 1.00 24.03 O ATOM 911 ND2 ASN A 54 9.610 -2.022 4.165 1.00 62.51 N ATOM 0 H ASN A 54 6.813 -1.108 6.010 1.00 32.02 H new ATOM 0 HA ASN A 54 8.837 0.088 7.542 1.00 71.52 H new ATOM 0 HB2 ASN A 54 8.301 0.130 4.528 1.00 14.20 H new ATOM 0 HB3 ASN A 54 9.794 0.691 5.255 1.00 14.20 H new ATOM 0 HD21 ASN A 54 9.974 -2.972 4.094 1.00 62.51 H new ATOM 0 HD22 ASN A 54 9.314 -1.525 3.325 1.00 62.51 H new ATOM 918 N ARG A 55 6.832 2.225 6.000 1.00 64.42 N ATOM 919 CA ARG A 55 6.360 3.620 5.925 1.00 3.55 C ATOM 920 C ARG A 55 5.990 4.195 7.305 1.00 60.25 C ATOM 921 O ARG A 55 6.462 5.263 7.657 1.00 72.50 O ATOM 922 CB ARG A 55 5.165 3.728 4.939 1.00 34.24 C ATOM 923 CG ARG A 55 5.540 4.078 3.488 1.00 1.41 C ATOM 924 CD ARG A 55 6.588 3.134 2.852 1.00 21.01 C ATOM 925 NE ARG A 55 7.972 3.594 3.005 1.00 22.22 N ATOM 926 CZ ARG A 55 9.012 2.983 2.489 1.00 32.21 C ATOM 927 NH1 ARG A 55 8.902 1.814 1.926 1.00 64.24 N ATOM 928 NH2 ARG A 55 10.169 3.534 2.547 1.00 14.32 N ATOM 0 H ARG A 55 6.274 1.579 5.442 1.00 64.42 H new ATOM 0 HA ARG A 55 7.187 4.223 5.551 1.00 3.55 H new ATOM 0 HB2 ARG A 55 4.628 2.780 4.939 1.00 34.24 H new ATOM 0 HB3 ARG A 55 4.475 4.485 5.311 1.00 34.24 H new ATOM 0 HG2 ARG A 55 4.637 4.061 2.878 1.00 1.41 H new ATOM 0 HG3 ARG A 55 5.924 5.098 3.461 1.00 1.41 H new ATOM 0 HD2 ARG A 55 6.492 2.145 3.301 1.00 21.01 H new ATOM 0 HD3 ARG A 55 6.367 3.024 1.790 1.00 21.01 H new ATOM 0 HE ARG A 55 8.136 4.442 3.547 1.00 22.22 H new ATOM 0 HH11 ARG A 55 7.993 1.354 1.879 1.00 64.24 H new ATOM 0 HH12 ARG A 55 9.725 1.358 1.532 1.00 64.24 H new ATOM 0 HH21 ARG A 55 10.278 4.445 2.993 1.00 14.32 H new ATOM 0 HH22 ARG A 55 10.980 3.062 2.147 1.00 14.32 H new ATOM 942 N ARG A 56 5.170 3.465 8.084 1.00 24.21 N ATOM 943 CA ARG A 56 4.763 3.904 9.443 1.00 23.24 C ATOM 944 C ARG A 56 5.961 3.907 10.427 1.00 34.04 C ATOM 945 O ARG A 56 5.998 4.698 11.379 1.00 1.32 O ATOM 946 CB ARG A 56 3.612 3.016 9.968 1.00 74.44 C ATOM 947 CG ARG A 56 2.314 3.133 9.145 1.00 14.43 C ATOM 948 CD ARG A 56 1.189 2.239 9.676 1.00 15.33 C ATOM 949 NE ARG A 56 1.597 0.822 9.753 1.00 32.10 N ATOM 950 CZ ARG A 56 1.016 -0.183 9.139 1.00 12.30 C ATOM 951 NH1 ARG A 56 0.015 0.003 8.341 1.00 3.03 N ATOM 952 NH2 ARG A 56 1.460 -1.375 9.320 1.00 71.45 N ATOM 0 H ARG A 56 4.774 2.569 7.801 1.00 24.21 H new ATOM 0 HA ARG A 56 4.405 4.931 9.373 1.00 23.24 H new ATOM 0 HB2 ARG A 56 3.939 1.976 9.969 1.00 74.44 H new ATOM 0 HB3 ARG A 56 3.401 3.285 11.003 1.00 74.44 H new ATOM 0 HG2 ARG A 56 1.979 4.170 9.149 1.00 14.43 H new ATOM 0 HG3 ARG A 56 2.522 2.869 8.108 1.00 14.43 H new ATOM 0 HD2 ARG A 56 0.889 2.584 10.665 1.00 15.33 H new ATOM 0 HD3 ARG A 56 0.317 2.330 9.028 1.00 15.33 H new ATOM 0 HE ARG A 56 2.404 0.604 10.337 1.00 32.10 H new ATOM 0 HH11 ARG A 56 -0.339 0.946 8.178 1.00 3.03 H new ATOM 0 HH12 ARG A 56 -0.420 -0.793 7.875 1.00 3.03 H new ATOM 0 HH21 ARG A 56 2.257 -1.534 9.936 1.00 71.45 H new ATOM 0 HH22 ARG A 56 1.015 -2.162 8.848 1.00 71.45 H new ATOM 966 N TYR A 57 6.938 3.021 10.161 1.00 52.01 N ATOM 967 CA TYR A 57 8.231 2.973 10.879 1.00 12.41 C ATOM 968 C TYR A 57 9.100 4.217 10.547 1.00 35.15 C ATOM 969 O TYR A 57 9.840 4.728 11.400 1.00 42.20 O ATOM 970 CB TYR A 57 8.965 1.663 10.482 1.00 2.51 C ATOM 971 CG TYR A 57 10.305 1.403 11.184 1.00 2.23 C ATOM 972 CD1 TYR A 57 10.356 1.078 12.543 1.00 72.52 C ATOM 973 CD2 TYR A 57 11.522 1.466 10.485 1.00 45.21 C ATOM 974 CE1 TYR A 57 11.561 0.829 13.176 1.00 64.13 C ATOM 975 CE2 TYR A 57 12.724 1.220 11.119 1.00 53.42 C ATOM 976 CZ TYR A 57 12.740 0.902 12.463 1.00 45.45 C ATOM 977 OH TYR A 57 13.942 0.662 13.097 1.00 22.21 O ATOM 0 H TYR A 57 6.854 2.310 9.435 1.00 52.01 H new ATOM 0 HA TYR A 57 8.053 2.984 11.954 1.00 12.41 H new ATOM 0 HB2 TYR A 57 8.302 0.822 10.686 1.00 2.51 H new ATOM 0 HB3 TYR A 57 9.138 1.679 9.406 1.00 2.51 H new ATOM 0 HD1 TYR A 57 9.438 1.020 13.109 1.00 72.52 H new ATOM 0 HD2 TYR A 57 11.518 1.711 9.433 1.00 45.21 H new ATOM 0 HE1 TYR A 57 11.579 0.578 14.226 1.00 64.13 H new ATOM 0 HE2 TYR A 57 13.649 1.276 10.565 1.00 53.42 H new ATOM 0 HH TYR A 57 14.675 0.753 12.453 1.00 22.21 H new ATOM 987 N LYS A 58 8.991 4.695 9.290 1.00 22.14 N ATOM 988 CA LYS A 58 9.759 5.859 8.780 1.00 72.05 C ATOM 989 C LYS A 58 9.014 7.202 8.990 1.00 22.22 C ATOM 990 O LYS A 58 9.630 8.265 8.896 1.00 32.53 O ATOM 991 CB LYS A 58 10.095 5.647 7.282 1.00 43.33 C ATOM 992 CG LYS A 58 11.025 4.445 7.018 1.00 11.15 C ATOM 993 CD LYS A 58 11.270 4.188 5.517 1.00 2.54 C ATOM 994 CE LYS A 58 12.176 2.966 5.271 1.00 41.34 C ATOM 995 NZ LYS A 58 13.523 3.137 5.877 1.00 51.55 N ATOM 0 H LYS A 58 8.367 4.286 8.595 1.00 22.14 H new ATOM 0 HA LYS A 58 10.682 5.923 9.356 1.00 72.05 H new ATOM 0 HB2 LYS A 58 9.167 5.506 6.727 1.00 43.33 H new ATOM 0 HB3 LYS A 58 10.565 6.550 6.893 1.00 43.33 H new ATOM 0 HG2 LYS A 58 11.981 4.618 7.512 1.00 11.15 H new ATOM 0 HG3 LYS A 58 10.591 3.552 7.467 1.00 11.15 H new ATOM 0 HD2 LYS A 58 10.314 4.035 5.017 1.00 2.54 H new ATOM 0 HD3 LYS A 58 11.726 5.071 5.070 1.00 2.54 H new ATOM 0 HE2 LYS A 58 11.703 2.076 5.685 1.00 41.34 H new ATOM 0 HE3 LYS A 58 12.280 2.802 4.198 1.00 41.34 H new ATOM 0 HZ1 LYS A 58 14.146 2.367 5.561 1.00 51.55 H new ATOM 0 HZ2 LYS A 58 13.924 4.050 5.581 1.00 51.55 H new ATOM 0 HZ3 LYS A 58 13.443 3.114 6.914 1.00 51.55 H new ATOM 1009 N THR A 59 7.692 7.158 9.267 1.00 62.31 N ATOM 1010 CA THR A 59 6.885 8.379 9.516 1.00 24.22 C ATOM 1011 C THR A 59 6.878 8.733 11.016 1.00 60.33 C ATOM 1012 O THR A 59 6.049 8.239 11.793 1.00 40.54 O ATOM 1013 CB THR A 59 5.408 8.276 8.976 1.00 60.42 C ATOM 1014 OG1 THR A 59 4.743 7.112 9.504 1.00 11.42 O ATOM 1015 CG2 THR A 59 5.368 8.242 7.436 1.00 1.43 C ATOM 0 H THR A 59 7.158 6.291 9.324 1.00 62.31 H new ATOM 0 HA THR A 59 7.368 9.178 8.954 1.00 24.22 H new ATOM 0 HB THR A 59 4.883 9.169 9.315 1.00 60.42 H new ATOM 0 HG1 THR A 59 4.936 7.031 10.461 1.00 11.42 H new ATOM 0 HG21 THR A 59 4.333 8.171 7.100 1.00 1.43 H new ATOM 0 HG22 THR A 59 5.816 9.153 7.040 1.00 1.43 H new ATOM 0 HG23 THR A 59 5.926 7.378 7.077 1.00 1.43 H new ATOM 1023 N LYS A 60 7.853 9.561 11.414 1.00 24.55 N ATOM 1024 CA LYS A 60 7.972 10.077 12.790 1.00 34.02 C ATOM 1025 C LYS A 60 7.174 11.397 12.902 1.00 30.03 C ATOM 1026 O LYS A 60 7.043 12.129 11.920 1.00 3.42 O ATOM 1027 CB LYS A 60 9.485 10.250 13.130 1.00 51.14 C ATOM 1028 CG LYS A 60 9.834 10.484 14.633 1.00 32.34 C ATOM 1029 CD LYS A 60 9.891 11.973 15.064 1.00 15.20 C ATOM 1030 CE LYS A 60 10.974 12.768 14.311 1.00 43.11 C ATOM 1031 NZ LYS A 60 11.155 14.139 14.848 1.00 61.11 N ATOM 0 H LYS A 60 8.587 9.895 10.789 1.00 24.55 H new ATOM 0 HA LYS A 60 7.550 9.383 13.517 1.00 34.02 H new ATOM 0 HB2 LYS A 60 10.016 9.361 12.790 1.00 51.14 H new ATOM 0 HB3 LYS A 60 9.871 11.091 12.554 1.00 51.14 H new ATOM 0 HG2 LYS A 60 9.094 9.971 15.247 1.00 32.34 H new ATOM 0 HG3 LYS A 60 10.799 10.022 14.843 1.00 32.34 H new ATOM 0 HD2 LYS A 60 8.919 12.435 14.889 1.00 15.20 H new ATOM 0 HD3 LYS A 60 10.083 12.030 16.135 1.00 15.20 H new ATOM 0 HE2 LYS A 60 11.921 12.231 14.371 1.00 43.11 H new ATOM 0 HE3 LYS A 60 10.707 12.828 13.256 1.00 43.11 H new ATOM 0 HZ1 LYS A 60 11.895 14.629 14.306 1.00 61.11 H new ATOM 0 HZ2 LYS A 60 10.261 14.664 14.768 1.00 61.11 H new ATOM 0 HZ3 LYS A 60 11.437 14.086 15.848 1.00 61.11 H new ATOM 1045 N ARG A 61 6.625 11.679 14.096 1.00 42.31 N ATOM 1046 CA ARG A 61 5.744 12.851 14.331 1.00 61.11 C ATOM 1047 C ARG A 61 6.458 14.214 14.153 1.00 23.52 C ATOM 1048 O ARG A 61 7.694 14.302 14.200 1.00 51.32 O ATOM 1049 CB ARG A 61 5.095 12.759 15.737 1.00 55.14 C ATOM 1050 CG ARG A 61 4.115 11.578 15.896 1.00 35.32 C ATOM 1051 CD ARG A 61 3.436 11.553 17.279 1.00 3.32 C ATOM 1052 NE ARG A 61 2.705 12.801 17.577 1.00 3.25 N ATOM 1053 CZ ARG A 61 1.475 13.089 17.189 1.00 32.14 C ATOM 1054 NH1 ARG A 61 0.818 12.332 16.363 1.00 31.24 N ATOM 1055 NH2 ARG A 61 0.920 14.167 17.617 1.00 54.34 N ATOM 0 H ARG A 61 6.775 11.107 14.927 1.00 42.31 H new ATOM 0 HA ARG A 61 4.972 12.813 13.562 1.00 61.11 H new ATOM 0 HB2 ARG A 61 5.883 12.668 16.485 1.00 55.14 H new ATOM 0 HB3 ARG A 61 4.565 13.689 15.944 1.00 55.14 H new ATOM 0 HG2 ARG A 61 3.351 11.638 15.121 1.00 35.32 H new ATOM 0 HG3 ARG A 61 4.652 10.642 15.742 1.00 35.32 H new ATOM 0 HD2 ARG A 61 2.744 10.712 17.325 1.00 3.32 H new ATOM 0 HD3 ARG A 61 4.191 11.387 18.047 1.00 3.32 H new ATOM 0 HE ARG A 61 3.193 13.504 18.132 1.00 3.25 H new ATOM 0 HH11 ARG A 61 1.250 11.485 15.993 1.00 31.24 H new ATOM 0 HH12 ARG A 61 -0.130 12.584 16.084 1.00 31.24 H new ATOM 0 HH21 ARG A 61 1.429 14.787 18.247 1.00 54.34 H new ATOM 0 HH22 ARG A 61 -0.029 14.402 17.326 1.00 54.34 H new ATOM 1069 N LYS A 62 5.630 15.265 13.945 1.00 22.20 N ATOM 1070 CA LYS A 62 6.075 16.665 13.716 1.00 3.12 C ATOM 1071 C LYS A 62 6.894 16.820 12.402 1.00 75.32 C ATOM 1072 O LYS A 62 7.759 17.697 12.287 1.00 22.01 O ATOM 1073 CB LYS A 62 6.856 17.207 14.957 1.00 13.33 C ATOM 1074 CG LYS A 62 6.047 17.231 16.279 1.00 60.14 C ATOM 1075 CD LYS A 62 4.790 18.134 16.209 1.00 24.12 C ATOM 1076 CE LYS A 62 5.117 19.620 15.947 1.00 74.15 C ATOM 1077 NZ LYS A 62 3.888 20.431 15.729 1.00 41.44 N ATOM 0 H LYS A 62 4.615 15.164 13.931 1.00 22.20 H new ATOM 0 HA LYS A 62 5.181 17.275 13.589 1.00 3.12 H new ATOM 0 HB2 LYS A 62 7.746 16.595 15.104 1.00 13.33 H new ATOM 0 HB3 LYS A 62 7.198 18.219 14.739 1.00 13.33 H new ATOM 0 HG2 LYS A 62 5.743 16.215 16.530 1.00 60.14 H new ATOM 0 HG3 LYS A 62 6.692 17.579 17.086 1.00 60.14 H new ATOM 0 HD2 LYS A 62 4.133 17.769 15.419 1.00 24.12 H new ATOM 0 HD3 LYS A 62 4.239 18.050 17.146 1.00 24.12 H new ATOM 0 HE2 LYS A 62 5.672 20.024 16.794 1.00 74.15 H new ATOM 0 HE3 LYS A 62 5.764 19.700 15.074 1.00 74.15 H new ATOM 0 HZ1 LYS A 62 4.152 21.422 15.557 1.00 41.44 H new ATOM 0 HZ2 LYS A 62 3.370 20.062 14.906 1.00 41.44 H new ATOM 0 HZ3 LYS A 62 3.282 20.376 16.572 1.00 41.44 H new ATOM 1091 N GLN A 63 6.592 15.967 11.402 1.00 31.43 N ATOM 1092 CA GLN A 63 7.223 16.013 10.054 1.00 63.10 C ATOM 1093 C GLN A 63 6.178 16.339 8.959 1.00 74.01 C ATOM 1094 O GLN A 63 4.975 16.400 9.224 1.00 64.21 O ATOM 1095 CB GLN A 63 7.928 14.662 9.753 1.00 11.32 C ATOM 1096 CG GLN A 63 9.094 14.299 10.701 1.00 53.12 C ATOM 1097 CD GLN A 63 10.277 15.273 10.624 1.00 44.55 C ATOM 1098 OE1 GLN A 63 11.188 15.098 9.825 1.00 50.24 O ATOM 1099 NE2 GLN A 63 10.280 16.299 11.450 1.00 32.24 N ATOM 0 H GLN A 63 5.902 15.222 11.500 1.00 31.43 H new ATOM 0 HA GLN A 63 7.967 16.809 10.049 1.00 63.10 H new ATOM 0 HB2 GLN A 63 7.185 13.866 9.797 1.00 11.32 H new ATOM 0 HB3 GLN A 63 8.307 14.689 8.731 1.00 11.32 H new ATOM 0 HG2 GLN A 63 8.723 14.272 11.726 1.00 53.12 H new ATOM 0 HG3 GLN A 63 9.445 13.295 10.463 1.00 53.12 H new ATOM 0 HE21 GLN A 63 9.511 16.426 12.108 1.00 32.24 H new ATOM 0 HE22 GLN A 63 11.051 16.966 11.432 1.00 32.24 H new ATOM 1108 N LEU A 64 6.650 16.508 7.710 1.00 2.12 N ATOM 1109 CA LEU A 64 5.804 16.932 6.558 1.00 65.34 C ATOM 1110 C LEU A 64 5.053 15.747 5.887 1.00 25.32 C ATOM 1111 O LEU A 64 4.607 15.858 4.735 1.00 61.11 O ATOM 1112 CB LEU A 64 6.673 17.708 5.511 1.00 32.31 C ATOM 1113 CG LEU A 64 7.186 19.135 5.927 1.00 4.50 C ATOM 1114 CD1 LEU A 64 6.019 20.050 6.375 1.00 4.53 C ATOM 1115 CD2 LEU A 64 8.293 19.069 7.008 1.00 5.30 C ATOM 0 H LEU A 64 7.628 16.357 7.462 1.00 2.12 H new ATOM 0 HA LEU A 64 5.034 17.595 6.952 1.00 65.34 H new ATOM 0 HB2 LEU A 64 7.540 17.094 5.268 1.00 32.31 H new ATOM 0 HB3 LEU A 64 6.089 17.811 4.596 1.00 32.31 H new ATOM 0 HG LEU A 64 7.635 19.577 5.038 1.00 4.50 H new ATOM 0 HD11 LEU A 64 6.410 21.028 6.655 1.00 4.53 H new ATOM 0 HD12 LEU A 64 5.311 20.164 5.555 1.00 4.53 H new ATOM 0 HD13 LEU A 64 5.514 19.603 7.231 1.00 4.53 H new ATOM 0 HD21 LEU A 64 8.614 20.079 7.262 1.00 5.30 H new ATOM 0 HD22 LEU A 64 7.902 18.578 7.899 1.00 5.30 H new ATOM 0 HD23 LEU A 64 9.142 18.504 6.625 1.00 5.30 H new ATOM 1127 N SER A 65 4.899 14.619 6.609 1.00 75.14 N ATOM 1128 CA SER A 65 4.060 13.481 6.161 1.00 23.41 C ATOM 1129 C SER A 65 2.605 13.656 6.645 1.00 23.42 C ATOM 1130 O SER A 65 2.309 14.530 7.469 1.00 50.32 O ATOM 1131 CB SER A 65 4.646 12.142 6.669 1.00 22.40 C ATOM 1132 OG SER A 65 3.892 11.022 6.219 1.00 2.44 O ATOM 0 H SER A 65 5.347 14.468 7.513 1.00 75.14 H new ATOM 0 HA SER A 65 4.058 13.463 5.071 1.00 23.41 H new ATOM 0 HB2 SER A 65 5.677 12.045 6.328 1.00 22.40 H new ATOM 0 HB3 SER A 65 4.670 12.148 7.759 1.00 22.40 H new ATOM 0 HG SER A 65 3.684 10.440 6.980 1.00 2.44 H new ATOM 1138 N SER A 66 1.713 12.796 6.140 1.00 14.55 N ATOM 1139 CA SER A 66 0.244 12.881 6.359 1.00 55.10 C ATOM 1140 C SER A 66 -0.206 12.217 7.693 1.00 74.14 C ATOM 1141 O SER A 66 -1.253 11.566 7.747 1.00 52.12 O ATOM 1142 CB SER A 66 -0.450 12.198 5.164 1.00 45.11 C ATOM 1143 OG SER A 66 -0.067 10.828 5.083 1.00 42.34 O ATOM 0 H SER A 66 1.985 12.005 5.557 1.00 14.55 H new ATOM 0 HA SER A 66 -0.037 13.931 6.433 1.00 55.10 H new ATOM 0 HB2 SER A 66 -1.532 12.274 5.272 1.00 45.11 H new ATOM 0 HB3 SER A 66 -0.185 12.711 4.240 1.00 45.11 H new ATOM 0 HG SER A 66 0.394 10.667 4.234 1.00 42.34 H new ATOM 1149 N GLU A 67 0.565 12.439 8.776 1.00 0.21 N ATOM 1150 CA GLU A 67 0.345 11.800 10.104 1.00 1.32 C ATOM 1151 C GLU A 67 -1.030 12.165 10.736 1.00 24.23 C ATOM 1152 O GLU A 67 -1.710 13.097 10.290 1.00 74.42 O ATOM 1153 CB GLU A 67 1.494 12.210 11.064 1.00 12.24 C ATOM 1154 CG GLU A 67 1.579 13.726 11.336 1.00 55.32 C ATOM 1155 CD GLU A 67 2.745 14.123 12.259 1.00 51.42 C ATOM 1156 OE1 GLU A 67 2.598 14.018 13.494 1.00 4.44 O ATOM 1157 OE2 GLU A 67 3.810 14.547 11.751 1.00 25.31 O ATOM 0 H GLU A 67 1.366 13.070 8.761 1.00 0.21 H new ATOM 0 HA GLU A 67 0.340 10.721 9.949 1.00 1.32 H new ATOM 0 HB2 GLU A 67 1.364 11.689 12.012 1.00 12.24 H new ATOM 0 HB3 GLU A 67 2.442 11.874 10.643 1.00 12.24 H new ATOM 0 HG2 GLU A 67 1.683 14.251 10.387 1.00 55.32 H new ATOM 0 HG3 GLU A 67 0.643 14.059 11.784 1.00 55.32 H new ATOM 1164 N LEU A 68 -1.426 11.425 11.785 1.00 74.34 N ATOM 1165 CA LEU A 68 -2.717 11.642 12.478 1.00 4.24 C ATOM 1166 C LEU A 68 -2.554 11.397 14.003 1.00 53.42 C ATOM 1167 O LEU A 68 -2.915 12.251 14.816 1.00 31.43 O ATOM 1168 CB LEU A 68 -3.843 10.729 11.865 1.00 50.20 C ATOM 1169 CG LEU A 68 -5.261 11.386 11.681 1.00 30.33 C ATOM 1170 CD1 LEU A 68 -6.279 10.380 11.108 1.00 64.20 C ATOM 1171 CD2 LEU A 68 -5.791 12.038 12.981 1.00 20.25 C ATOM 0 H LEU A 68 -0.870 10.665 12.177 1.00 74.34 H new ATOM 0 HA LEU A 68 -3.023 12.678 12.332 1.00 4.24 H new ATOM 0 HB2 LEU A 68 -3.503 10.375 10.892 1.00 50.20 H new ATOM 0 HB3 LEU A 68 -3.954 9.851 12.502 1.00 50.20 H new ATOM 0 HG LEU A 68 -5.135 12.190 10.956 1.00 30.33 H new ATOM 0 HD11 LEU A 68 -7.247 10.867 10.994 1.00 64.20 H new ATOM 0 HD12 LEU A 68 -5.934 10.027 10.136 1.00 64.20 H new ATOM 0 HD13 LEU A 68 -6.377 9.534 11.788 1.00 64.20 H new ATOM 0 HD21 LEU A 68 -6.772 12.475 12.795 1.00 20.25 H new ATOM 0 HD22 LEU A 68 -5.873 11.281 13.761 1.00 20.25 H new ATOM 0 HD23 LEU A 68 -5.102 12.818 13.304 1.00 20.25 H new ATOM 1183 N GLY A 69 -2.014 10.224 14.377 1.00 24.11 N ATOM 1184 CA GLY A 69 -1.770 9.873 15.790 1.00 3.35 C ATOM 1185 C GLY A 69 -2.033 8.412 16.095 1.00 25.14 C ATOM 1186 O GLY A 69 -1.584 7.509 15.378 1.00 1.21 O ATOM 0 H GLY A 69 -1.736 9.498 13.717 1.00 24.11 H new ATOM 0 HA2 GLY A 69 -0.737 10.110 16.044 1.00 3.35 H new ATOM 0 HA3 GLY A 69 -2.404 10.490 16.426 1.00 3.35 H new TER 1190 GLY A 69