USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=24 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 57 TYR OH : rot 56:sc= 0.436 USER MOD Set 1.2: A 66 SER OG : rot 180:sc= 0.41 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= -0.491 USER MOD Set 2.2: A 47 GLN : amide:sc= 0.0475 K(o=-0.44,f=-2.5) USER MOD Set 3.1: A 24 SER OG : rot -29:sc= 0.17 USER MOD Set 3.2: A 25 HIS : no HD1:sc= -0.0209 X(o=0.15,f=0.16) USER MOD Set 4.1: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 26 GLN : amide:sc= -0.0835 X(o=-0.083,f=-0.039) USER MOD Set 5.1: A 7 HIS :FLIP no HD1:sc= 0.182 F(o=-0.58,f=0.4) USER MOD Set 5.2: A 9 SER OG : rot 84:sc= 0.214 USER MOD Single : A 1 MET CE :methyl -165:sc= -0.0641 (180deg=-0.348) USER MOD Single : A 1 MET N :NH3+ -171:sc= 0 (180deg=-0.0907) 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) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl -167:sc= -0.0352 (180deg=-0.378) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.91 K(o=-1.9,f=-7.7!) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= 0.0049 (180deg=-0.126) 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 X(o=0,f=-0.075) USER MOD Single : A 39 LYS NZ :NH3+ 144:sc= -0.879 (180deg=-2.71!) USER MOD Single : A 40 ASN : amide:sc= -0.0971 K(o=-0.097,f=-0.61) USER MOD Single : A 42 LYS NZ :NH3+ -128:sc= 0.452 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -133:sc= -1.02 (180deg=-3.51!) USER MOD Single : A 53 GLN :FLIP amide:sc=-0.00362 F(o=-0.91,f=-0.0036) USER MOD Single : A 54 ASN : amide:sc= -0.629 X(o=-0.63,f=-0.31) USER MOD Single : A 58 LYS NZ :NH3+ 169:sc=-0.00794 (180deg=-0.108) USER MOD Single : A 59 THR OG1 : rot -76:sc= 1.31 USER MOD Single : A 60 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0276) USER MOD Single : A 62 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0115) USER MOD Single : A 63 GLN : amide:sc= -0.887 X(o=-0.89,f=-1) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 38.882 -11.994 -1.435 1.00 54.42 N ATOM 2 CA MET A 1 38.084 -13.234 -1.247 1.00 13.42 C ATOM 3 C MET A 1 36.885 -12.982 -0.304 1.00 10.54 C ATOM 4 O MET A 1 36.994 -12.213 0.656 1.00 74.11 O ATOM 5 CB MET A 1 38.985 -14.365 -0.693 1.00 74.11 C ATOM 6 CG MET A 1 40.127 -14.781 -1.633 1.00 54.34 C ATOM 7 SD MET A 1 39.537 -15.421 -3.217 1.00 31.10 S ATOM 8 CE MET A 1 38.589 -16.870 -2.716 1.00 72.23 C ATOM 0 H1 MET A 1 39.586 -12.145 -2.185 1.00 54.42 H new ATOM 0 H2 MET A 1 38.251 -11.213 -1.705 1.00 54.42 H new ATOM 0 H3 MET A 1 39.368 -11.756 -0.547 1.00 54.42 H new ATOM 0 HA MET A 1 37.689 -13.541 -2.215 1.00 13.42 H new ATOM 0 HB2 MET A 1 39.411 -14.042 0.257 1.00 74.11 H new ATOM 0 HB3 MET A 1 38.366 -15.237 -0.484 1.00 74.11 H new ATOM 0 HG2 MET A 1 40.774 -13.922 -1.812 1.00 54.34 H new ATOM 0 HG3 MET A 1 40.735 -15.542 -1.143 1.00 54.34 H new ATOM 0 HE1 MET A 1 38.398 -17.499 -3.586 1.00 72.23 H new ATOM 0 HE2 MET A 1 39.154 -17.436 -1.976 1.00 72.23 H new ATOM 0 HE3 MET A 1 37.640 -16.552 -2.283 1.00 72.23 H new ATOM 20 N GLY A 2 35.748 -13.638 -0.597 1.00 53.14 N ATOM 21 CA GLY A 2 34.511 -13.512 0.193 1.00 52.13 C ATOM 22 C GLY A 2 33.269 -13.271 -0.671 1.00 65.35 C ATOM 23 O GLY A 2 33.331 -13.336 -1.903 1.00 73.41 O ATOM 0 H GLY A 2 35.661 -14.272 -1.391 1.00 53.14 H new ATOM 0 HA2 GLY A 2 34.368 -14.419 0.780 1.00 52.13 H new ATOM 0 HA3 GLY A 2 34.620 -12.689 0.900 1.00 52.13 H new ATOM 27 N HIS A 3 32.128 -13.004 -0.014 1.00 51.14 N ATOM 28 CA HIS A 3 30.840 -12.709 -0.689 1.00 44.25 C ATOM 29 C HIS A 3 30.081 -11.598 0.066 1.00 2.43 C ATOM 30 O HIS A 3 29.945 -11.652 1.291 1.00 33.10 O ATOM 31 CB HIS A 3 29.968 -13.994 -0.832 1.00 44.45 C ATOM 32 CG HIS A 3 29.791 -14.794 0.438 1.00 32.01 C ATOM 33 ND1 HIS A 3 28.745 -14.616 1.310 1.00 2.42 N ATOM 34 CD2 HIS A 3 30.543 -15.787 0.969 1.00 32.12 C ATOM 35 CE1 HIS A 3 28.864 -15.453 2.319 1.00 2.05 C ATOM 36 NE2 HIS A 3 29.944 -16.174 2.136 1.00 23.31 N ATOM 0 H HIS A 3 32.066 -12.985 1.004 1.00 51.14 H new ATOM 0 HA HIS A 3 31.056 -12.352 -1.696 1.00 44.25 H new ATOM 0 HB2 HIS A 3 28.984 -13.707 -1.202 1.00 44.45 H new ATOM 0 HB3 HIS A 3 30.418 -14.637 -1.588 1.00 44.45 H new ATOM 0 HD2 HIS A 3 31.449 -16.198 0.548 1.00 32.12 H new ATOM 0 HE1 HIS A 3 28.186 -15.533 3.156 1.00 2.05 H new ATOM 0 HE2 HIS A 3 30.282 -16.905 2.762 1.00 23.31 H new ATOM 45 N HIS A 4 29.604 -10.589 -0.684 1.00 64.25 N ATOM 46 CA HIS A 4 28.876 -9.428 -0.134 1.00 1.23 C ATOM 47 C HIS A 4 28.128 -8.702 -1.274 1.00 43.42 C ATOM 48 O HIS A 4 28.760 -8.200 -2.204 1.00 51.24 O ATOM 49 CB HIS A 4 29.859 -8.461 0.589 1.00 15.34 C ATOM 50 CG HIS A 4 29.214 -7.223 1.160 1.00 45.21 C ATOM 51 ND1 HIS A 4 28.388 -7.239 2.261 1.00 62.32 N ATOM 52 CD2 HIS A 4 29.288 -5.921 0.781 1.00 51.44 C ATOM 53 CE1 HIS A 4 27.986 -6.014 2.526 1.00 34.53 C ATOM 54 NE2 HIS A 4 28.514 -5.196 1.646 1.00 52.41 N ATOM 0 H HIS A 4 29.713 -10.555 -1.698 1.00 64.25 H new ATOM 0 HA HIS A 4 28.149 -9.774 0.600 1.00 1.23 H new ATOM 0 HB2 HIS A 4 30.353 -9.002 1.396 1.00 15.34 H new ATOM 0 HB3 HIS A 4 30.635 -8.159 -0.115 1.00 15.34 H new ATOM 0 HD2 HIS A 4 29.854 -5.529 -0.051 1.00 51.44 H new ATOM 0 HE1 HIS A 4 27.329 -5.729 3.335 1.00 34.53 H new ATOM 0 HE2 HIS A 4 28.371 -4.187 1.612 1.00 52.41 H new ATOM 63 N HIS A 5 26.785 -8.645 -1.193 1.00 23.11 N ATOM 64 CA HIS A 5 25.946 -7.994 -2.224 1.00 63.25 C ATOM 65 C HIS A 5 24.592 -7.545 -1.625 1.00 32.32 C ATOM 66 O HIS A 5 23.758 -8.383 -1.274 1.00 51.53 O ATOM 67 CB HIS A 5 25.720 -8.954 -3.424 1.00 24.43 C ATOM 68 CG HIS A 5 24.956 -8.339 -4.573 1.00 13.24 C ATOM 69 ND1 HIS A 5 23.662 -8.683 -4.897 1.00 61.43 N ATOM 70 CD2 HIS A 5 25.307 -7.377 -5.460 1.00 72.43 C ATOM 71 CE1 HIS A 5 23.256 -7.965 -5.918 1.00 51.04 C ATOM 72 NE2 HIS A 5 24.231 -7.164 -6.278 1.00 12.22 N ATOM 0 H HIS A 5 26.253 -9.044 -0.420 1.00 23.11 H new ATOM 0 HA HIS A 5 26.470 -7.108 -2.583 1.00 63.25 H new ATOM 0 HB2 HIS A 5 26.689 -9.297 -3.788 1.00 24.43 H new ATOM 0 HB3 HIS A 5 25.181 -9.835 -3.074 1.00 24.43 H new ATOM 0 HD2 HIS A 5 26.260 -6.872 -5.512 1.00 72.43 H new ATOM 0 HE1 HIS A 5 22.283 -8.024 -6.383 1.00 51.04 H new ATOM 0 HE2 HIS A 5 24.193 -6.491 -7.044 1.00 12.22 H new ATOM 81 N HIS A 6 24.393 -6.225 -1.496 1.00 1.51 N ATOM 82 CA HIS A 6 23.112 -5.642 -1.049 1.00 15.40 C ATOM 83 C HIS A 6 22.204 -5.343 -2.262 1.00 60.32 C ATOM 84 O HIS A 6 22.601 -4.600 -3.161 1.00 65.32 O ATOM 85 CB HIS A 6 23.368 -4.346 -0.231 1.00 54.34 C ATOM 86 CG HIS A 6 22.108 -3.676 0.270 1.00 24.41 C ATOM 87 ND1 HIS A 6 21.321 -4.203 1.272 1.00 12.01 N ATOM 88 CD2 HIS A 6 21.487 -2.530 -0.113 1.00 3.24 C ATOM 89 CE1 HIS A 6 20.279 -3.427 1.468 1.00 62.22 C ATOM 90 NE2 HIS A 6 20.356 -2.410 0.648 1.00 32.14 N ATOM 0 H HIS A 6 25.112 -5.530 -1.697 1.00 1.51 H new ATOM 0 HA HIS A 6 22.605 -6.364 -0.408 1.00 15.40 H new ATOM 0 HB2 HIS A 6 24.003 -4.586 0.622 1.00 54.34 H new ATOM 0 HB3 HIS A 6 23.921 -3.640 -0.851 1.00 54.34 H new ATOM 0 HD2 HIS A 6 21.823 -1.843 -0.875 1.00 3.24 H new ATOM 0 HE1 HIS A 6 19.491 -3.600 2.186 1.00 62.22 H new ATOM 0 HE2 HIS A 6 19.680 -1.649 0.586 1.00 32.14 H new ATOM 99 N HIS A 7 21.000 -5.940 -2.288 1.00 61.42 N ATOM 100 CA HIS A 7 19.971 -5.629 -3.307 1.00 11.33 C ATOM 101 C HIS A 7 19.026 -4.511 -2.799 1.00 0.22 C ATOM 102 O HIS A 7 18.768 -4.410 -1.588 1.00 60.32 O ATOM 103 CB HIS A 7 19.175 -6.910 -3.686 1.00 71.41 C ATOM 104 CG HIS A 7 18.403 -7.560 -2.554 1.00 44.02 C ATOM 105 ND1 HIS A 7 17.185 -7.281 -2.034 1.00 11.52 N flip ATOM 106 CD2 HIS A 7 18.865 -8.641 -1.843 1.00 25.10 C flip ATOM 107 CE1 HIS A 7 16.946 -8.185 -1.040 1.00 23.03 C flip ATOM 108 NE2 HIS A 7 17.975 -8.996 -0.944 1.00 52.52 N flip ATOM 0 H HIS A 7 20.710 -6.646 -1.612 1.00 61.42 H new ATOM 0 HA HIS A 7 20.468 -5.265 -4.206 1.00 11.33 H new ATOM 0 HB2 HIS A 7 18.474 -6.659 -4.482 1.00 71.41 H new ATOM 0 HB3 HIS A 7 19.872 -7.642 -4.094 1.00 71.41 H new ATOM 0 HD2 HIS A 7 19.817 -9.126 -2.000 1.00 25.10 H new ATOM 0 HE1 HIS A 7 16.055 -8.227 -0.431 1.00 23.03 H new ATOM 0 HE2 HIS A 7 18.067 -9.769 -0.285 1.00 52.52 H new ATOM 117 N HIS A 8 18.521 -3.669 -3.716 1.00 1.30 N ATOM 118 CA HIS A 8 17.489 -2.661 -3.388 1.00 64.23 C ATOM 119 C HIS A 8 16.083 -3.175 -3.798 1.00 72.14 C ATOM 120 O HIS A 8 15.819 -3.429 -4.982 1.00 70.41 O ATOM 121 CB HIS A 8 17.824 -1.276 -4.021 1.00 30.44 C ATOM 122 CG HIS A 8 17.915 -1.202 -5.533 1.00 64.41 C ATOM 123 ND1 HIS A 8 19.092 -1.362 -6.228 1.00 41.13 N ATOM 124 CD2 HIS A 8 16.976 -0.922 -6.475 1.00 20.31 C ATOM 125 CE1 HIS A 8 18.875 -1.187 -7.513 1.00 33.32 C ATOM 126 NE2 HIS A 8 17.603 -0.919 -7.689 1.00 3.52 N ATOM 0 H HIS A 8 18.809 -3.664 -4.694 1.00 1.30 H new ATOM 0 HA HIS A 8 17.481 -2.511 -2.308 1.00 64.23 H new ATOM 0 HB2 HIS A 8 17.066 -0.564 -3.694 1.00 30.44 H new ATOM 0 HB3 HIS A 8 18.776 -0.939 -3.610 1.00 30.44 H new ATOM 0 HD2 HIS A 8 15.927 -0.736 -6.297 1.00 20.31 H new ATOM 0 HE1 HIS A 8 19.619 -1.253 -8.293 1.00 33.32 H new ATOM 0 HE2 HIS A 8 17.154 -0.738 -8.587 1.00 3.52 H new ATOM 135 N SER A 9 15.193 -3.365 -2.806 1.00 45.11 N ATOM 136 CA SER A 9 13.809 -3.839 -3.041 1.00 24.50 C ATOM 137 C SER A 9 12.792 -2.726 -2.733 1.00 24.25 C ATOM 138 O SER A 9 12.250 -2.637 -1.627 1.00 24.05 O ATOM 139 CB SER A 9 13.507 -5.110 -2.208 1.00 51.24 C ATOM 140 OG SER A 9 14.339 -6.189 -2.588 1.00 54.25 O ATOM 0 H SER A 9 15.408 -3.196 -1.823 1.00 45.11 H new ATOM 0 HA SER A 9 13.717 -4.101 -4.095 1.00 24.50 H new ATOM 0 HB2 SER A 9 13.650 -4.895 -1.149 1.00 51.24 H new ATOM 0 HB3 SER A 9 12.462 -5.392 -2.338 1.00 51.24 H new ATOM 0 HG SER A 9 15.197 -6.121 -2.119 1.00 54.25 H new ATOM 146 N HIS A 10 12.588 -1.836 -3.714 1.00 15.33 N ATOM 147 CA HIS A 10 11.563 -0.774 -3.664 1.00 44.03 C ATOM 148 C HIS A 10 10.577 -0.938 -4.832 1.00 22.24 C ATOM 149 O HIS A 10 10.964 -1.367 -5.925 1.00 71.14 O ATOM 150 CB HIS A 10 12.223 0.627 -3.713 1.00 0.45 C ATOM 151 CG HIS A 10 13.092 0.931 -2.521 1.00 72.32 C ATOM 152 ND1 HIS A 10 12.618 1.542 -1.380 1.00 51.41 N ATOM 153 CD2 HIS A 10 14.410 0.705 -2.292 1.00 51.03 C ATOM 154 CE1 HIS A 10 13.596 1.670 -0.509 1.00 71.43 C ATOM 155 NE2 HIS A 10 14.691 1.172 -1.036 1.00 52.01 N ATOM 0 H HIS A 10 13.134 -1.830 -4.576 1.00 15.33 H new ATOM 0 HA HIS A 10 11.018 -0.863 -2.724 1.00 44.03 H new ATOM 0 HB2 HIS A 10 12.825 0.704 -4.619 1.00 0.45 H new ATOM 0 HB3 HIS A 10 11.442 1.384 -3.784 1.00 0.45 H new ATOM 0 HD2 HIS A 10 15.108 0.242 -2.974 1.00 51.03 H new ATOM 0 HE1 HIS A 10 13.512 2.110 0.474 1.00 71.43 H new ATOM 0 HE2 HIS A 10 15.604 1.139 -0.583 1.00 52.01 H new ATOM 164 N MET A 11 9.300 -0.617 -4.584 1.00 40.04 N ATOM 165 CA MET A 11 8.241 -0.608 -5.617 1.00 34.04 C ATOM 166 C MET A 11 8.541 0.405 -6.763 1.00 4.32 C ATOM 167 O MET A 11 9.421 1.259 -6.632 1.00 74.41 O ATOM 168 CB MET A 11 6.874 -0.298 -4.947 1.00 4.52 C ATOM 169 CG MET A 11 6.375 -1.381 -3.973 1.00 62.23 C ATOM 170 SD MET A 11 7.464 -1.609 -2.540 1.00 51.53 S ATOM 171 CE MET A 11 6.641 -2.935 -1.658 1.00 42.21 C ATOM 0 H MET A 11 8.965 -0.354 -3.657 1.00 40.04 H new ATOM 0 HA MET A 11 8.208 -1.595 -6.078 1.00 34.04 H new ATOM 0 HB2 MET A 11 6.954 0.646 -4.409 1.00 4.52 H new ATOM 0 HB3 MET A 11 6.126 -0.158 -5.727 1.00 4.52 H new ATOM 0 HG2 MET A 11 5.377 -1.115 -3.624 1.00 62.23 H new ATOM 0 HG3 MET A 11 6.285 -2.327 -4.507 1.00 62.23 H new ATOM 0 HE1 MET A 11 7.061 -3.021 -0.656 1.00 42.21 H new ATOM 0 HE2 MET A 11 5.575 -2.718 -1.587 1.00 42.21 H new ATOM 0 HE3 MET A 11 6.785 -3.873 -2.194 1.00 42.21 H new ATOM 181 N SER A 12 7.786 0.302 -7.879 1.00 43.21 N ATOM 182 CA SER A 12 7.970 1.182 -9.077 1.00 72.03 C ATOM 183 C SER A 12 7.617 2.654 -8.734 1.00 60.31 C ATOM 184 O SER A 12 6.882 2.889 -7.790 1.00 4.51 O ATOM 185 CB SER A 12 7.093 0.684 -10.248 1.00 51.33 C ATOM 186 OG SER A 12 7.300 1.451 -11.425 1.00 52.43 O ATOM 0 H SER A 12 7.037 -0.382 -7.985 1.00 43.21 H new ATOM 0 HA SER A 12 9.017 1.138 -9.377 1.00 72.03 H new ATOM 0 HB2 SER A 12 7.319 -0.363 -10.452 1.00 51.33 H new ATOM 0 HB3 SER A 12 6.042 0.733 -9.962 1.00 51.33 H new ATOM 0 HG SER A 12 6.731 1.106 -12.144 1.00 52.43 H new ATOM 192 N HIS A 13 8.123 3.632 -9.520 1.00 22.03 N ATOM 193 CA HIS A 13 8.018 5.086 -9.187 1.00 21.32 C ATOM 194 C HIS A 13 6.547 5.555 -9.001 1.00 44.45 C ATOM 195 O HIS A 13 6.162 5.979 -7.908 1.00 61.31 O ATOM 196 CB HIS A 13 8.726 5.934 -10.282 1.00 63.25 C ATOM 197 CG HIS A 13 8.699 7.428 -10.030 1.00 21.23 C ATOM 198 ND1 HIS A 13 9.659 8.088 -9.294 1.00 73.42 N ATOM 199 CD2 HIS A 13 7.821 8.391 -10.423 1.00 51.15 C ATOM 200 CE1 HIS A 13 9.375 9.370 -9.246 1.00 33.21 C ATOM 201 NE2 HIS A 13 8.271 9.577 -9.922 1.00 64.33 N ATOM 0 H HIS A 13 8.612 3.447 -10.396 1.00 22.03 H new ATOM 0 HA HIS A 13 8.517 5.235 -8.229 1.00 21.32 H new ATOM 0 HB2 HIS A 13 9.764 5.610 -10.361 1.00 63.25 H new ATOM 0 HB3 HIS A 13 8.254 5.731 -11.243 1.00 63.25 H new ATOM 0 HD2 HIS A 13 6.933 8.243 -11.020 1.00 51.15 H new ATOM 0 HE1 HIS A 13 9.954 10.126 -8.736 1.00 33.21 H new ATOM 0 HE2 HIS A 13 7.820 10.482 -10.053 1.00 64.33 H new ATOM 210 N THR A 14 5.741 5.453 -10.078 1.00 41.32 N ATOM 211 CA THR A 14 4.301 5.825 -10.071 1.00 41.12 C ATOM 212 C THR A 14 3.505 4.986 -9.040 1.00 1.44 C ATOM 213 O THR A 14 2.571 5.478 -8.400 1.00 60.23 O ATOM 214 CB THR A 14 3.689 5.633 -11.505 1.00 23.34 C ATOM 215 OG1 THR A 14 4.472 6.363 -12.470 1.00 12.24 O ATOM 216 CG2 THR A 14 2.216 6.083 -11.604 1.00 44.51 C ATOM 0 H THR A 14 6.066 5.110 -10.982 1.00 41.32 H new ATOM 0 HA THR A 14 4.227 6.873 -9.782 1.00 41.12 H new ATOM 0 HB THR A 14 3.714 4.563 -11.713 1.00 23.34 H new ATOM 0 HG1 THR A 14 4.088 6.239 -13.363 1.00 12.24 H new ATOM 0 HG21 THR A 14 1.854 5.924 -12.620 1.00 44.51 H new ATOM 0 HG22 THR A 14 1.611 5.502 -10.908 1.00 44.51 H new ATOM 0 HG23 THR A 14 2.141 7.141 -11.354 1.00 44.51 H new ATOM 224 N GLN A 15 3.943 3.730 -8.869 1.00 51.11 N ATOM 225 CA GLN A 15 3.347 2.752 -7.937 1.00 14.33 C ATOM 226 C GLN A 15 3.508 3.172 -6.454 1.00 22.45 C ATOM 227 O GLN A 15 2.558 3.063 -5.673 1.00 10.10 O ATOM 228 CB GLN A 15 4.012 1.388 -8.196 1.00 3.45 C ATOM 229 CG GLN A 15 3.572 0.241 -7.279 1.00 62.33 C ATOM 230 CD GLN A 15 4.141 -1.094 -7.738 1.00 72.35 C ATOM 231 OE1 GLN A 15 5.228 -1.491 -7.359 1.00 14.15 O ATOM 232 NE2 GLN A 15 3.425 -1.782 -8.582 1.00 34.41 N ATOM 0 H GLN A 15 4.739 3.354 -9.385 1.00 51.11 H new ATOM 0 HA GLN A 15 2.273 2.698 -8.117 1.00 14.33 H new ATOM 0 HB2 GLN A 15 3.812 1.099 -9.228 1.00 3.45 H new ATOM 0 HB3 GLN A 15 5.091 1.509 -8.102 1.00 3.45 H new ATOM 0 HG2 GLN A 15 3.898 0.445 -6.259 1.00 62.33 H new ATOM 0 HG3 GLN A 15 2.484 0.186 -7.261 1.00 62.33 H new ATOM 0 HE21 GLN A 15 2.517 -1.430 -8.886 1.00 34.41 H new ATOM 0 HE22 GLN A 15 3.773 -2.672 -8.939 1.00 34.41 H new ATOM 241 N VAL A 16 4.725 3.638 -6.081 1.00 73.13 N ATOM 242 CA VAL A 16 5.015 4.160 -4.729 1.00 52.52 C ATOM 243 C VAL A 16 4.126 5.378 -4.430 1.00 12.31 C ATOM 244 O VAL A 16 3.555 5.470 -3.352 1.00 23.53 O ATOM 245 CB VAL A 16 6.538 4.558 -4.553 1.00 72.52 C ATOM 246 CG1 VAL A 16 6.794 5.265 -3.200 1.00 60.31 C ATOM 247 CG2 VAL A 16 7.460 3.325 -4.688 1.00 52.04 C ATOM 0 H VAL A 16 5.529 3.661 -6.709 1.00 73.13 H new ATOM 0 HA VAL A 16 4.798 3.359 -4.022 1.00 52.52 H new ATOM 0 HB VAL A 16 6.774 5.259 -5.353 1.00 72.52 H new ATOM 0 HG11 VAL A 16 7.850 5.522 -3.118 1.00 60.31 H new ATOM 0 HG12 VAL A 16 6.194 6.174 -3.145 1.00 60.31 H new ATOM 0 HG13 VAL A 16 6.518 4.598 -2.383 1.00 60.31 H new ATOM 0 HG21 VAL A 16 8.498 3.632 -4.562 1.00 52.04 H new ATOM 0 HG22 VAL A 16 7.203 2.593 -3.923 1.00 52.04 H new ATOM 0 HG23 VAL A 16 7.330 2.880 -5.674 1.00 52.04 H new ATOM 257 N ILE A 17 3.998 6.284 -5.423 1.00 52.43 N ATOM 258 CA ILE A 17 3.150 7.493 -5.320 1.00 43.45 C ATOM 259 C ILE A 17 1.660 7.107 -5.079 1.00 11.01 C ATOM 260 O ILE A 17 0.980 7.744 -4.281 1.00 41.31 O ATOM 261 CB ILE A 17 3.284 8.394 -6.609 1.00 32.32 C ATOM 262 CG1 ILE A 17 4.785 8.741 -6.901 1.00 34.12 C ATOM 263 CG2 ILE A 17 2.432 9.685 -6.487 1.00 42.21 C ATOM 264 CD1 ILE A 17 5.027 9.517 -8.190 1.00 2.12 C ATOM 0 H ILE A 17 4.479 6.199 -6.318 1.00 52.43 H new ATOM 0 HA ILE A 17 3.499 8.071 -4.464 1.00 43.45 H new ATOM 0 HB ILE A 17 2.900 7.820 -7.452 1.00 32.32 H new ATOM 0 HG12 ILE A 17 5.177 9.321 -6.066 1.00 34.12 H new ATOM 0 HG13 ILE A 17 5.356 7.813 -6.940 1.00 34.12 H new ATOM 0 HG21 ILE A 17 2.546 10.283 -7.391 1.00 42.21 H new ATOM 0 HG22 ILE A 17 1.383 9.418 -6.359 1.00 42.21 H new ATOM 0 HG23 ILE A 17 2.767 10.262 -5.625 1.00 42.21 H new ATOM 0 HD11 ILE A 17 6.094 9.709 -8.304 1.00 2.12 H new ATOM 0 HD12 ILE A 17 4.671 8.933 -9.039 1.00 2.12 H new ATOM 0 HD13 ILE A 17 4.490 10.465 -8.151 1.00 2.12 H new ATOM 276 N GLU A 18 1.189 6.029 -5.752 1.00 11.52 N ATOM 277 CA GLU A 18 -0.181 5.477 -5.563 1.00 43.41 C ATOM 278 C GLU A 18 -0.391 4.907 -4.139 1.00 22.12 C ATOM 279 O GLU A 18 -1.445 5.120 -3.520 1.00 14.10 O ATOM 280 CB GLU A 18 -0.457 4.366 -6.608 1.00 73.32 C ATOM 281 CG GLU A 18 -0.602 4.865 -8.057 1.00 24.40 C ATOM 282 CD GLU A 18 -1.800 5.807 -8.239 1.00 51.23 C ATOM 283 OE1 GLU A 18 -2.945 5.348 -8.126 1.00 4.22 O ATOM 284 OE2 GLU A 18 -1.610 7.012 -8.474 1.00 4.53 O ATOM 0 H GLU A 18 1.743 5.517 -6.439 1.00 11.52 H new ATOM 0 HA GLU A 18 -0.881 6.301 -5.700 1.00 43.41 H new ATOM 0 HB2 GLU A 18 0.355 3.639 -6.568 1.00 73.32 H new ATOM 0 HB3 GLU A 18 -1.369 3.840 -6.326 1.00 73.32 H new ATOM 0 HG2 GLU A 18 0.311 5.383 -8.352 1.00 24.40 H new ATOM 0 HG3 GLU A 18 -0.713 4.009 -8.723 1.00 24.40 H new ATOM 291 N LEU A 19 0.621 4.170 -3.649 1.00 62.43 N ATOM 292 CA LEU A 19 0.666 3.657 -2.265 1.00 1.14 C ATOM 293 C LEU A 19 0.638 4.830 -1.245 1.00 60.22 C ATOM 294 O LEU A 19 -0.039 4.753 -0.223 1.00 3.42 O ATOM 295 CB LEU A 19 1.948 2.795 -2.078 1.00 35.12 C ATOM 296 CG LEU A 19 2.001 1.423 -2.821 1.00 11.34 C ATOM 297 CD1 LEU A 19 3.438 0.852 -2.848 1.00 23.02 C ATOM 298 CD2 LEU A 19 1.019 0.412 -2.189 1.00 24.11 C ATOM 0 H LEU A 19 1.437 3.911 -4.204 1.00 62.43 H new ATOM 0 HA LEU A 19 -0.212 3.037 -2.083 1.00 1.14 H new ATOM 0 HB2 LEU A 19 2.804 3.388 -2.402 1.00 35.12 H new ATOM 0 HB3 LEU A 19 2.076 2.607 -1.012 1.00 35.12 H new ATOM 0 HG LEU A 19 1.693 1.595 -3.852 1.00 11.34 H new ATOM 0 HD11 LEU A 19 3.440 -0.104 -3.372 1.00 23.02 H new ATOM 0 HD12 LEU A 19 4.097 1.550 -3.364 1.00 23.02 H new ATOM 0 HD13 LEU A 19 3.791 0.706 -1.827 1.00 23.02 H new ATOM 0 HD21 LEU A 19 1.076 -0.535 -2.726 1.00 24.11 H new ATOM 0 HD22 LEU A 19 1.283 0.253 -1.144 1.00 24.11 H new ATOM 0 HD23 LEU A 19 0.004 0.803 -2.251 1.00 24.11 H new ATOM 310 N GLU A 20 1.382 5.920 -1.560 1.00 45.02 N ATOM 311 CA GLU A 20 1.464 7.151 -0.734 1.00 1.35 C ATOM 312 C GLU A 20 0.120 7.914 -0.692 1.00 61.23 C ATOM 313 O GLU A 20 -0.222 8.501 0.332 1.00 54.42 O ATOM 314 CB GLU A 20 2.579 8.087 -1.284 1.00 0.31 C ATOM 315 CG GLU A 20 4.040 7.597 -1.084 1.00 75.31 C ATOM 316 CD GLU A 20 4.633 7.894 0.311 1.00 70.14 C ATOM 317 OE1 GLU A 20 4.120 7.372 1.322 1.00 24.10 O ATOM 318 OE2 GLU A 20 5.633 8.642 0.400 1.00 23.55 O ATOM 0 H GLU A 20 1.949 5.969 -2.406 1.00 45.02 H new ATOM 0 HA GLU A 20 1.704 6.844 0.284 1.00 1.35 H new ATOM 0 HB2 GLU A 20 2.409 8.234 -2.351 1.00 0.31 H new ATOM 0 HB3 GLU A 20 2.475 9.062 -0.807 1.00 0.31 H new ATOM 0 HG2 GLU A 20 4.076 6.522 -1.258 1.00 75.31 H new ATOM 0 HG3 GLU A 20 4.672 8.063 -1.840 1.00 75.31 H new ATOM 325 N ARG A 21 -0.621 7.919 -1.825 1.00 43.31 N ATOM 326 CA ARG A 21 -1.989 8.491 -1.904 1.00 32.45 C ATOM 327 C ARG A 21 -2.939 7.798 -0.902 1.00 60.41 C ATOM 328 O ARG A 21 -3.776 8.441 -0.273 1.00 40.31 O ATOM 329 CB ARG A 21 -2.555 8.370 -3.345 1.00 61.13 C ATOM 330 CG ARG A 21 -1.825 9.234 -4.398 1.00 4.34 C ATOM 331 CD ARG A 21 -2.368 9.013 -5.824 1.00 43.01 C ATOM 332 NE ARG A 21 -3.783 9.404 -5.951 1.00 13.14 N ATOM 333 CZ ARG A 21 -4.631 8.944 -6.858 1.00 70.44 C ATOM 334 NH1 ARG A 21 -4.293 8.006 -7.695 1.00 23.34 N ATOM 335 NH2 ARG A 21 -5.827 9.428 -6.910 1.00 75.34 N ATOM 0 H ARG A 21 -0.290 7.529 -2.707 1.00 43.31 H new ATOM 0 HA ARG A 21 -1.922 9.547 -1.642 1.00 32.45 H new ATOM 0 HB2 ARG A 21 -2.506 7.326 -3.654 1.00 61.13 H new ATOM 0 HB3 ARG A 21 -3.608 8.650 -3.332 1.00 61.13 H new ATOM 0 HG2 ARG A 21 -1.927 10.286 -4.133 1.00 4.34 H new ATOM 0 HG3 ARG A 21 -0.760 9.002 -4.378 1.00 4.34 H new ATOM 0 HD2 ARG A 21 -1.770 9.588 -6.531 1.00 43.01 H new ATOM 0 HD3 ARG A 21 -2.258 7.963 -6.093 1.00 43.01 H new ATOM 0 HE ARG A 21 -4.140 10.087 -5.283 1.00 13.14 H new ATOM 0 HH11 ARG A 21 -3.355 7.607 -7.662 1.00 23.34 H new ATOM 0 HH12 ARG A 21 -4.966 7.670 -8.384 1.00 23.34 H new ATOM 0 HH21 ARG A 21 -6.111 10.158 -6.256 1.00 75.34 H new ATOM 0 HH22 ARG A 21 -6.488 9.081 -7.605 1.00 75.34 H new ATOM 349 N LYS A 22 -2.775 6.479 -0.757 1.00 73.21 N ATOM 350 CA LYS A 22 -3.591 5.663 0.158 1.00 75.20 C ATOM 351 C LYS A 22 -3.082 5.767 1.630 1.00 33.53 C ATOM 352 O LYS A 22 -3.888 5.788 2.565 1.00 3.41 O ATOM 353 CB LYS A 22 -3.592 4.197 -0.349 1.00 71.13 C ATOM 354 CG LYS A 22 -4.650 3.284 0.297 1.00 53.40 C ATOM 355 CD LYS A 22 -6.107 3.768 0.057 1.00 31.44 C ATOM 356 CE LYS A 22 -7.155 2.798 0.631 1.00 44.03 C ATOM 357 NZ LYS A 22 -8.536 3.332 0.513 1.00 75.24 N ATOM 0 H LYS A 22 -2.074 5.944 -1.269 1.00 73.21 H new ATOM 0 HA LYS A 22 -4.614 6.040 0.164 1.00 75.20 H new ATOM 0 HB2 LYS A 22 -3.749 4.202 -1.428 1.00 71.13 H new ATOM 0 HB3 LYS A 22 -2.606 3.767 -0.172 1.00 71.13 H new ATOM 0 HG2 LYS A 22 -4.540 2.275 -0.099 1.00 53.40 H new ATOM 0 HG3 LYS A 22 -4.465 3.227 1.370 1.00 53.40 H new ATOM 0 HD2 LYS A 22 -6.239 4.750 0.511 1.00 31.44 H new ATOM 0 HD3 LYS A 22 -6.275 3.887 -1.013 1.00 31.44 H new ATOM 0 HE2 LYS A 22 -7.090 1.844 0.108 1.00 44.03 H new ATOM 0 HE3 LYS A 22 -6.931 2.602 1.680 1.00 44.03 H new ATOM 0 HZ1 LYS A 22 -9.209 2.646 0.912 1.00 75.24 H new ATOM 0 HZ2 LYS A 22 -8.607 4.229 1.034 1.00 75.24 H new ATOM 0 HZ3 LYS A 22 -8.761 3.495 -0.489 1.00 75.24 H new ATOM 371 N PHE A 23 -1.745 5.858 1.806 1.00 63.02 N ATOM 372 CA PHE A 23 -1.085 5.991 3.136 1.00 43.54 C ATOM 373 C PHE A 23 -1.387 7.357 3.805 1.00 24.43 C ATOM 374 O PHE A 23 -1.534 7.446 5.036 1.00 41.00 O ATOM 375 CB PHE A 23 0.446 5.798 2.981 1.00 23.54 C ATOM 376 CG PHE A 23 1.234 5.732 4.296 1.00 4.20 C ATOM 377 CD1 PHE A 23 1.236 4.572 5.067 1.00 72.20 C ATOM 378 CD2 PHE A 23 1.971 6.826 4.763 1.00 74.35 C ATOM 379 CE1 PHE A 23 1.942 4.499 6.252 1.00 3.44 C ATOM 380 CE2 PHE A 23 2.677 6.753 5.947 1.00 32.43 C ATOM 381 CZ PHE A 23 2.661 5.589 6.695 1.00 13.25 C ATOM 0 H PHE A 23 -1.085 5.842 1.029 1.00 63.02 H new ATOM 0 HA PHE A 23 -1.491 5.217 3.787 1.00 43.54 H new ATOM 0 HB2 PHE A 23 0.625 4.879 2.422 1.00 23.54 H new ATOM 0 HB3 PHE A 23 0.840 6.618 2.381 1.00 23.54 H new ATOM 0 HD1 PHE A 23 0.674 3.713 4.732 1.00 72.20 H new ATOM 0 HD2 PHE A 23 1.988 7.741 4.189 1.00 74.35 H new ATOM 0 HE1 PHE A 23 1.931 3.588 6.832 1.00 3.44 H new ATOM 0 HE2 PHE A 23 3.243 7.606 6.290 1.00 32.43 H new ATOM 0 HZ PHE A 23 3.210 5.534 7.623 1.00 13.25 H new ATOM 391 N SER A 24 -1.446 8.418 2.980 1.00 31.53 N ATOM 392 CA SER A 24 -1.788 9.790 3.423 1.00 12.51 C ATOM 393 C SER A 24 -3.245 9.883 3.922 1.00 24.12 C ATOM 394 O SER A 24 -3.563 10.715 4.777 1.00 61.04 O ATOM 395 CB SER A 24 -1.553 10.796 2.270 1.00 64.23 C ATOM 396 OG SER A 24 -2.386 10.517 1.156 1.00 32.22 O ATOM 0 H SER A 24 -1.257 8.351 1.980 1.00 31.53 H new ATOM 0 HA SER A 24 -1.136 10.041 4.260 1.00 12.51 H new ATOM 0 HB2 SER A 24 -1.746 11.808 2.625 1.00 64.23 H new ATOM 0 HB3 SER A 24 -0.508 10.760 1.962 1.00 64.23 H new ATOM 0 HG SER A 24 -2.584 9.558 1.128 1.00 32.22 H new ATOM 402 N HIS A 25 -4.132 9.021 3.385 1.00 22.22 N ATOM 403 CA HIS A 25 -5.530 8.907 3.857 1.00 2.30 C ATOM 404 C HIS A 25 -5.632 8.011 5.114 1.00 32.51 C ATOM 405 O HIS A 25 -6.354 8.337 6.056 1.00 3.51 O ATOM 406 CB HIS A 25 -6.433 8.350 2.721 1.00 53.32 C ATOM 407 CG HIS A 25 -6.786 9.356 1.653 1.00 23.52 C ATOM 408 ND1 HIS A 25 -8.082 9.613 1.266 1.00 22.14 N ATOM 409 CD2 HIS A 25 -6.011 10.165 0.892 1.00 23.34 C ATOM 410 CE1 HIS A 25 -8.086 10.529 0.326 1.00 75.42 C ATOM 411 NE2 HIS A 25 -6.844 10.882 0.079 1.00 32.33 N ATOM 0 H HIS A 25 -3.904 8.388 2.618 1.00 22.22 H new ATOM 0 HA HIS A 25 -5.875 9.904 4.132 1.00 2.30 H new ATOM 0 HB2 HIS A 25 -5.928 7.505 2.254 1.00 53.32 H new ATOM 0 HB3 HIS A 25 -7.354 7.967 3.161 1.00 53.32 H new ATOM 0 HD2 HIS A 25 -4.933 10.231 0.922 1.00 23.34 H new ATOM 0 HE1 HIS A 25 -8.963 10.926 -0.163 1.00 75.42 H new ATOM 0 HE2 HIS A 25 -6.550 11.577 -0.607 1.00 32.33 H new ATOM 420 N GLN A 26 -4.901 6.889 5.112 1.00 24.23 N ATOM 421 CA GLN A 26 -4.947 5.886 6.205 1.00 42.12 C ATOM 422 C GLN A 26 -3.603 5.124 6.340 1.00 35.03 C ATOM 423 O GLN A 26 -3.009 4.683 5.356 1.00 21.53 O ATOM 424 CB GLN A 26 -6.126 4.902 5.970 1.00 62.34 C ATOM 425 CG GLN A 26 -6.071 4.130 4.638 1.00 2.25 C ATOM 426 CD GLN A 26 -7.311 3.279 4.380 1.00 41.10 C ATOM 427 OE1 GLN A 26 -8.272 3.719 3.760 1.00 4.11 O ATOM 428 NE2 GLN A 26 -7.315 2.067 4.881 1.00 12.13 N ATOM 0 H GLN A 26 -4.259 6.643 4.358 1.00 24.23 H new ATOM 0 HA GLN A 26 -5.110 6.413 7.145 1.00 42.12 H new ATOM 0 HB2 GLN A 26 -6.149 4.183 6.789 1.00 62.34 H new ATOM 0 HB3 GLN A 26 -7.061 5.461 6.011 1.00 62.34 H new ATOM 0 HG2 GLN A 26 -5.950 4.840 3.820 1.00 2.25 H new ATOM 0 HG3 GLN A 26 -5.191 3.487 4.635 1.00 2.25 H new ATOM 0 HE21 GLN A 26 -6.502 1.724 5.393 1.00 12.13 H new ATOM 0 HE22 GLN A 26 -8.131 1.467 4.758 1.00 12.13 H new ATOM 437 N LYS A 27 -3.146 4.985 7.588 1.00 41.42 N ATOM 438 CA LYS A 27 -1.833 4.397 7.935 1.00 1.34 C ATOM 439 C LYS A 27 -1.772 2.863 7.753 1.00 73.42 C ATOM 440 O LYS A 27 -0.679 2.299 7.601 1.00 33.41 O ATOM 441 CB LYS A 27 -1.519 4.779 9.400 1.00 41.31 C ATOM 442 CG LYS A 27 -1.248 6.284 9.612 1.00 23.13 C ATOM 443 CD LYS A 27 0.055 6.758 8.918 1.00 23.13 C ATOM 444 CE LYS A 27 0.192 8.288 8.886 1.00 43.33 C ATOM 445 NZ LYS A 27 -0.826 8.912 7.998 1.00 45.15 N ATOM 0 H LYS A 27 -3.681 5.280 8.405 1.00 41.42 H new ATOM 0 HA LYS A 27 -1.089 4.799 7.248 1.00 1.34 H new ATOM 0 HB2 LYS A 27 -2.356 4.479 10.030 1.00 41.31 H new ATOM 0 HB3 LYS A 27 -0.649 4.213 9.734 1.00 41.31 H new ATOM 0 HG2 LYS A 27 -2.090 6.859 9.227 1.00 23.13 H new ATOM 0 HG3 LYS A 27 -1.182 6.491 10.680 1.00 23.13 H new ATOM 0 HD2 LYS A 27 0.913 6.332 9.438 1.00 23.13 H new ATOM 0 HD3 LYS A 27 0.078 6.375 7.898 1.00 23.13 H new ATOM 0 HE2 LYS A 27 0.086 8.684 9.896 1.00 43.33 H new ATOM 0 HE3 LYS A 27 1.190 8.557 8.541 1.00 43.33 H new ATOM 0 HZ1 LYS A 27 -0.522 9.873 7.743 1.00 45.15 H new ATOM 0 HZ2 LYS A 27 -0.930 8.341 7.135 1.00 45.15 H new ATOM 0 HZ3 LYS A 27 -1.738 8.958 8.495 1.00 45.15 H new ATOM 459 N TYR A 28 -2.939 2.203 7.818 1.00 55.23 N ATOM 460 CA TYR A 28 -3.073 0.739 7.633 1.00 31.34 C ATOM 461 C TYR A 28 -4.338 0.419 6.821 1.00 54.41 C ATOM 462 O TYR A 28 -5.369 1.085 6.975 1.00 25.43 O ATOM 463 CB TYR A 28 -3.139 0.000 9.000 1.00 3.42 C ATOM 464 CG TYR A 28 -1.830 0.031 9.797 1.00 70.02 C ATOM 465 CD1 TYR A 28 -0.779 -0.842 9.484 1.00 1.22 C ATOM 466 CD2 TYR A 28 -1.637 0.923 10.857 1.00 24.51 C ATOM 467 CE1 TYR A 28 0.404 -0.826 10.196 1.00 24.20 C ATOM 468 CE2 TYR A 28 -0.454 0.943 11.569 1.00 55.23 C ATOM 469 CZ TYR A 28 0.561 0.071 11.238 1.00 4.13 C ATOM 470 OH TYR A 28 1.743 0.108 11.944 1.00 43.14 O ATOM 0 H TYR A 28 -3.827 2.669 8.002 1.00 55.23 H new ATOM 0 HA TYR A 28 -2.192 0.393 7.093 1.00 31.34 H new ATOM 0 HB2 TYR A 28 -3.929 0.447 9.604 1.00 3.42 H new ATOM 0 HB3 TYR A 28 -3.420 -1.039 8.825 1.00 3.42 H new ATOM 0 HD1 TYR A 28 -0.897 -1.541 8.669 1.00 1.22 H new ATOM 0 HD2 TYR A 28 -2.428 1.609 11.123 1.00 24.51 H new ATOM 0 HE1 TYR A 28 1.201 -1.509 9.941 1.00 24.20 H new ATOM 0 HE2 TYR A 28 -0.324 1.640 12.383 1.00 55.23 H new ATOM 0 HH TYR A 28 1.687 0.795 12.641 1.00 43.14 H new ATOM 480 N LEU A 29 -4.249 -0.604 5.960 1.00 14.11 N ATOM 481 CA LEU A 29 -5.393 -1.090 5.164 1.00 51.14 C ATOM 482 C LEU A 29 -6.066 -2.299 5.835 1.00 70.55 C ATOM 483 O LEU A 29 -5.425 -3.049 6.578 1.00 33.44 O ATOM 484 CB LEU A 29 -4.911 -1.491 3.744 1.00 32.44 C ATOM 485 CG LEU A 29 -4.144 -0.399 2.951 1.00 25.21 C ATOM 486 CD1 LEU A 29 -3.790 -0.871 1.533 1.00 41.21 C ATOM 487 CD2 LEU A 29 -4.931 0.918 2.922 1.00 31.33 C ATOM 0 H LEU A 29 -3.385 -1.120 5.793 1.00 14.11 H new ATOM 0 HA LEU A 29 -6.123 -0.284 5.095 1.00 51.14 H new ATOM 0 HB2 LEU A 29 -4.267 -2.366 3.834 1.00 32.44 H new ATOM 0 HB3 LEU A 29 -5.780 -1.794 3.159 1.00 32.44 H new ATOM 0 HG LEU A 29 -3.205 -0.215 3.473 1.00 25.21 H new ATOM 0 HD11 LEU A 29 -3.254 -0.079 1.009 1.00 41.21 H new ATOM 0 HD12 LEU A 29 -3.160 -1.759 1.592 1.00 41.21 H new ATOM 0 HD13 LEU A 29 -4.704 -1.110 0.990 1.00 41.21 H new ATOM 0 HD21 LEU A 29 -4.370 1.665 2.360 1.00 31.33 H new ATOM 0 HD22 LEU A 29 -5.897 0.754 2.444 1.00 31.33 H new ATOM 0 HD23 LEU A 29 -5.086 1.272 3.941 1.00 31.33 H new ATOM 499 N SER A 30 -7.364 -2.476 5.567 1.00 43.42 N ATOM 500 CA SER A 30 -8.077 -3.732 5.878 1.00 31.34 C ATOM 501 C SER A 30 -7.845 -4.731 4.729 1.00 23.44 C ATOM 502 O SER A 30 -7.332 -4.349 3.676 1.00 21.31 O ATOM 503 CB SER A 30 -9.587 -3.470 6.077 1.00 13.22 C ATOM 504 OG SER A 30 -9.823 -2.538 7.119 1.00 60.42 O ATOM 0 H SER A 30 -7.951 -1.764 5.133 1.00 43.42 H new ATOM 0 HA SER A 30 -7.691 -4.149 6.808 1.00 31.34 H new ATOM 0 HB2 SER A 30 -10.017 -3.095 5.148 1.00 13.22 H new ATOM 0 HB3 SER A 30 -10.092 -4.408 6.306 1.00 13.22 H new ATOM 0 HG SER A 30 -10.787 -2.394 7.217 1.00 60.42 H new ATOM 510 N ALA A 31 -8.219 -6.001 4.941 1.00 31.55 N ATOM 511 CA ALA A 31 -8.052 -7.078 3.931 1.00 2.41 C ATOM 512 C ALA A 31 -8.700 -6.750 2.537 1.00 4.03 C ATOM 513 O ALA A 31 -8.054 -6.995 1.516 1.00 63.23 O ATOM 514 CB ALA A 31 -8.551 -8.419 4.500 1.00 30.31 C ATOM 0 H ALA A 31 -8.645 -6.319 5.811 1.00 31.55 H new ATOM 0 HA ALA A 31 -6.984 -7.157 3.727 1.00 2.41 H new ATOM 0 HB1 ALA A 31 -8.424 -9.201 3.752 1.00 30.31 H new ATOM 0 HB2 ALA A 31 -7.977 -8.672 5.391 1.00 30.31 H new ATOM 0 HB3 ALA A 31 -9.606 -8.334 4.760 1.00 30.31 H new ATOM 520 N PRO A 32 -9.970 -6.188 2.449 1.00 4.13 N ATOM 521 CA PRO A 32 -10.533 -5.718 1.152 1.00 12.20 C ATOM 522 C PRO A 32 -9.701 -4.583 0.485 1.00 45.22 C ATOM 523 O PRO A 32 -9.334 -4.698 -0.683 1.00 30.13 O ATOM 524 CB PRO A 32 -11.969 -5.245 1.520 1.00 61.11 C ATOM 525 CG PRO A 32 -11.938 -5.019 3.002 1.00 22.23 C ATOM 526 CD PRO A 32 -10.966 -6.036 3.551 1.00 32.43 C ATOM 0 HA PRO A 32 -10.521 -6.510 0.403 1.00 12.20 H new ATOM 0 HB2 PRO A 32 -12.232 -4.331 0.987 1.00 61.11 H new ATOM 0 HB3 PRO A 32 -12.712 -5.996 1.251 1.00 61.11 H new ATOM 0 HG2 PRO A 32 -11.617 -4.004 3.237 1.00 22.23 H new ATOM 0 HG3 PRO A 32 -12.928 -5.149 3.439 1.00 22.23 H new ATOM 0 HD2 PRO A 32 -10.497 -5.689 4.472 1.00 32.43 H new ATOM 0 HD3 PRO A 32 -11.459 -6.981 3.781 1.00 32.43 H new ATOM 534 N GLU A 33 -9.386 -3.508 1.245 1.00 61.41 N ATOM 535 CA GLU A 33 -8.628 -2.327 0.731 1.00 74.33 C ATOM 536 C GLU A 33 -7.212 -2.707 0.233 1.00 3.53 C ATOM 537 O GLU A 33 -6.730 -2.178 -0.771 1.00 41.14 O ATOM 538 CB GLU A 33 -8.529 -1.212 1.830 1.00 65.01 C ATOM 539 CG GLU A 33 -9.813 -0.370 2.049 1.00 63.55 C ATOM 540 CD GLU A 33 -11.025 -1.188 2.533 1.00 41.13 C ATOM 541 OE1 GLU A 33 -11.137 -1.444 3.751 1.00 32.12 O ATOM 542 OE2 GLU A 33 -11.859 -1.599 1.696 1.00 34.24 O ATOM 0 H GLU A 33 -9.646 -3.428 2.228 1.00 61.41 H new ATOM 0 HA GLU A 33 -9.184 -1.943 -0.124 1.00 74.33 H new ATOM 0 HB2 GLU A 33 -8.259 -1.682 2.776 1.00 65.01 H new ATOM 0 HB3 GLU A 33 -7.715 -0.538 1.565 1.00 65.01 H new ATOM 0 HG2 GLU A 33 -9.602 0.413 2.778 1.00 63.55 H new ATOM 0 HG3 GLU A 33 -10.073 0.127 1.114 1.00 63.55 H new ATOM 549 N ARG A 34 -6.569 -3.632 0.948 1.00 45.12 N ATOM 550 CA ARG A 34 -5.203 -4.091 0.640 1.00 5.52 C ATOM 551 C ARG A 34 -5.179 -4.970 -0.630 1.00 43.35 C ATOM 552 O ARG A 34 -4.283 -4.836 -1.464 1.00 1.40 O ATOM 553 CB ARG A 34 -4.648 -4.855 1.858 1.00 21.44 C ATOM 554 CG ARG A 34 -3.150 -5.191 1.796 1.00 74.42 C ATOM 555 CD ARG A 34 -2.717 -6.043 2.997 1.00 54.51 C ATOM 556 NE ARG A 34 -3.539 -7.257 3.090 1.00 53.22 N ATOM 557 CZ ARG A 34 -3.842 -7.912 4.184 1.00 42.21 C ATOM 558 NH1 ARG A 34 -3.428 -7.525 5.353 1.00 12.24 N ATOM 559 NH2 ARG A 34 -4.591 -8.955 4.089 1.00 13.21 N ATOM 0 H ARG A 34 -6.979 -4.089 1.762 1.00 45.12 H new ATOM 0 HA ARG A 34 -4.571 -3.227 0.437 1.00 5.52 H new ATOM 0 HB2 ARG A 34 -4.834 -4.262 2.753 1.00 21.44 H new ATOM 0 HB3 ARG A 34 -5.207 -5.784 1.969 1.00 21.44 H new ATOM 0 HG2 ARG A 34 -2.934 -5.726 0.871 1.00 74.42 H new ATOM 0 HG3 ARG A 34 -2.569 -4.269 1.774 1.00 74.42 H new ATOM 0 HD2 ARG A 34 -1.666 -6.315 2.897 1.00 54.51 H new ATOM 0 HD3 ARG A 34 -2.810 -5.462 3.915 1.00 54.51 H new ATOM 0 HE ARG A 34 -3.911 -7.627 2.215 1.00 53.22 H new ATOM 0 HH11 ARG A 34 -2.850 -6.689 5.438 1.00 12.24 H new ATOM 0 HH12 ARG A 34 -3.681 -8.057 6.186 1.00 12.24 H new ATOM 0 HH21 ARG A 34 -4.935 -9.255 3.177 1.00 13.21 H new ATOM 0 HH22 ARG A 34 -4.841 -9.482 4.926 1.00 13.21 H new ATOM 573 N ALA A 35 -6.186 -5.862 -0.752 1.00 61.22 N ATOM 574 CA ALA A 35 -6.371 -6.732 -1.935 1.00 34.23 C ATOM 575 C ALA A 35 -6.649 -5.916 -3.217 1.00 22.53 C ATOM 576 O ALA A 35 -6.018 -6.142 -4.262 1.00 42.30 O ATOM 577 CB ALA A 35 -7.515 -7.724 -1.676 1.00 54.20 C ATOM 0 H ALA A 35 -6.895 -6.000 -0.032 1.00 61.22 H new ATOM 0 HA ALA A 35 -5.442 -7.279 -2.095 1.00 34.23 H new ATOM 0 HB1 ALA A 35 -7.648 -8.362 -2.549 1.00 54.20 H new ATOM 0 HB2 ALA A 35 -7.273 -8.340 -0.810 1.00 54.20 H new ATOM 0 HB3 ALA A 35 -8.437 -7.175 -1.485 1.00 54.20 H new ATOM 583 N HIS A 36 -7.591 -4.955 -3.110 1.00 23.53 N ATOM 584 CA HIS A 36 -7.975 -4.074 -4.228 1.00 12.13 C ATOM 585 C HIS A 36 -6.791 -3.193 -4.694 1.00 71.30 C ATOM 586 O HIS A 36 -6.521 -3.119 -5.890 1.00 13.03 O ATOM 587 CB HIS A 36 -9.194 -3.196 -3.848 1.00 54.42 C ATOM 588 CG HIS A 36 -10.475 -3.965 -3.614 1.00 64.51 C ATOM 589 ND1 HIS A 36 -10.821 -5.085 -4.332 1.00 2.25 N ATOM 590 CD2 HIS A 36 -11.498 -3.761 -2.744 1.00 24.22 C ATOM 591 CE1 HIS A 36 -11.987 -5.530 -3.920 1.00 1.00 C ATOM 592 NE2 HIS A 36 -12.420 -4.749 -2.959 1.00 71.13 N ATOM 0 H HIS A 36 -8.104 -4.770 -2.248 1.00 23.53 H new ATOM 0 HA HIS A 36 -8.259 -4.714 -5.063 1.00 12.13 H new ATOM 0 HB2 HIS A 36 -8.953 -2.634 -2.946 1.00 54.42 H new ATOM 0 HB3 HIS A 36 -9.362 -2.468 -4.642 1.00 54.42 H new ATOM 0 HD2 HIS A 36 -11.570 -2.966 -2.017 1.00 24.22 H new ATOM 0 HE1 HIS A 36 -12.503 -6.395 -4.308 1.00 1.00 H new ATOM 0 HE2 HIS A 36 -13.300 -4.860 -2.455 1.00 71.13 H new ATOM 601 N LEU A 37 -6.063 -2.567 -3.736 1.00 71.34 N ATOM 602 CA LEU A 37 -4.893 -1.704 -4.056 1.00 12.24 C ATOM 603 C LEU A 37 -3.744 -2.532 -4.691 1.00 51.53 C ATOM 604 O LEU A 37 -3.086 -2.077 -5.636 1.00 3.41 O ATOM 605 CB LEU A 37 -4.386 -0.964 -2.785 1.00 60.22 C ATOM 606 CG LEU A 37 -3.280 0.124 -3.020 1.00 71.45 C ATOM 607 CD1 LEU A 37 -3.808 1.305 -3.868 1.00 63.14 C ATOM 608 CD2 LEU A 37 -2.677 0.618 -1.686 1.00 21.44 C ATOM 0 H LEU A 37 -6.263 -2.642 -2.739 1.00 71.34 H new ATOM 0 HA LEU A 37 -5.220 -0.960 -4.783 1.00 12.24 H new ATOM 0 HB2 LEU A 37 -5.239 -0.488 -2.301 1.00 60.22 H new ATOM 0 HB3 LEU A 37 -3.996 -1.706 -2.088 1.00 60.22 H new ATOM 0 HG LEU A 37 -2.480 -0.352 -3.587 1.00 71.45 H new ATOM 0 HD11 LEU A 37 -3.012 2.037 -4.008 1.00 63.14 H new ATOM 0 HD12 LEU A 37 -4.138 0.937 -4.840 1.00 63.14 H new ATOM 0 HD13 LEU A 37 -4.647 1.775 -3.355 1.00 63.14 H new ATOM 0 HD21 LEU A 37 -1.915 1.371 -1.888 1.00 21.44 H new ATOM 0 HD22 LEU A 37 -3.464 1.054 -1.071 1.00 21.44 H new ATOM 0 HD23 LEU A 37 -2.227 -0.222 -1.157 1.00 21.44 H new ATOM 620 N ALA A 38 -3.537 -3.759 -4.163 1.00 2.01 N ATOM 621 CA ALA A 38 -2.519 -4.704 -4.665 1.00 63.13 C ATOM 622 C ALA A 38 -2.735 -5.058 -6.153 1.00 12.41 C ATOM 623 O ALA A 38 -1.830 -4.883 -6.966 1.00 71.25 O ATOM 624 CB ALA A 38 -2.501 -5.982 -3.806 1.00 61.15 C ATOM 0 H ALA A 38 -4.074 -4.121 -3.375 1.00 2.01 H new ATOM 0 HA ALA A 38 -1.552 -4.208 -4.587 1.00 63.13 H new ATOM 0 HB1 ALA A 38 -1.745 -6.668 -4.190 1.00 61.15 H new ATOM 0 HB2 ALA A 38 -2.266 -5.723 -2.774 1.00 61.15 H new ATOM 0 HB3 ALA A 38 -3.479 -6.461 -3.846 1.00 61.15 H new ATOM 630 N LYS A 39 -3.956 -5.514 -6.506 1.00 33.44 N ATOM 631 CA LYS A 39 -4.276 -5.943 -7.894 1.00 14.10 C ATOM 632 C LYS A 39 -4.264 -4.760 -8.904 1.00 14.52 C ATOM 633 O LYS A 39 -3.941 -4.955 -10.082 1.00 44.23 O ATOM 634 CB LYS A 39 -5.634 -6.700 -7.940 1.00 42.13 C ATOM 635 CG LYS A 39 -6.868 -5.878 -7.504 1.00 63.14 C ATOM 636 CD LYS A 39 -8.197 -6.680 -7.504 1.00 22.53 C ATOM 637 CE LYS A 39 -8.784 -6.938 -8.911 1.00 23.41 C ATOM 638 NZ LYS A 39 -7.944 -7.818 -9.764 1.00 61.21 N ATOM 0 H LYS A 39 -4.737 -5.596 -5.855 1.00 33.44 H new ATOM 0 HA LYS A 39 -3.485 -6.627 -8.203 1.00 14.10 H new ATOM 0 HB2 LYS A 39 -5.797 -7.056 -8.957 1.00 42.13 H new ATOM 0 HB3 LYS A 39 -5.561 -7.580 -7.301 1.00 42.13 H new ATOM 0 HG2 LYS A 39 -6.694 -5.485 -6.502 1.00 63.14 H new ATOM 0 HG3 LYS A 39 -6.974 -5.021 -8.169 1.00 63.14 H new ATOM 0 HD2 LYS A 39 -8.030 -7.638 -7.012 1.00 22.53 H new ATOM 0 HD3 LYS A 39 -8.934 -6.140 -6.909 1.00 22.53 H new ATOM 0 HE2 LYS A 39 -9.771 -7.387 -8.805 1.00 23.41 H new ATOM 0 HE3 LYS A 39 -8.921 -5.982 -9.417 1.00 23.41 H new ATOM 0 HZ1 LYS A 39 -8.556 -8.421 -10.349 1.00 61.21 H new ATOM 0 HZ2 LYS A 39 -7.343 -7.234 -10.380 1.00 61.21 H new ATOM 0 HZ3 LYS A 39 -7.344 -8.416 -9.161 1.00 61.21 H new ATOM 652 N ASN A 40 -4.606 -3.535 -8.425 1.00 43.42 N ATOM 653 CA ASN A 40 -4.476 -2.282 -9.226 1.00 54.30 C ATOM 654 C ASN A 40 -3.011 -2.050 -9.657 1.00 1.11 C ATOM 655 O ASN A 40 -2.727 -1.756 -10.824 1.00 35.35 O ATOM 656 CB ASN A 40 -4.968 -1.041 -8.424 1.00 51.50 C ATOM 657 CG ASN A 40 -6.457 -1.066 -8.095 1.00 33.54 C ATOM 658 OD1 ASN A 40 -7.263 -1.640 -8.817 1.00 3.21 O ATOM 659 ND2 ASN A 40 -6.843 -0.430 -7.004 1.00 24.41 N ATOM 0 H ASN A 40 -4.975 -3.385 -7.486 1.00 43.42 H new ATOM 0 HA ASN A 40 -5.101 -2.405 -10.111 1.00 54.30 H new ATOM 0 HB2 ASN A 40 -4.402 -0.974 -7.495 1.00 51.50 H new ATOM 0 HB3 ASN A 40 -4.748 -0.140 -8.997 1.00 51.50 H new ATOM 0 HD21 ASN A 40 -7.830 -0.410 -6.748 1.00 24.41 H new ATOM 0 HD22 ASN A 40 -6.154 0.041 -6.418 1.00 24.41 H new ATOM 666 N LEU A 41 -2.094 -2.203 -8.685 1.00 11.25 N ATOM 667 CA LEU A 41 -0.643 -1.952 -8.865 1.00 13.40 C ATOM 668 C LEU A 41 0.133 -3.233 -9.261 1.00 74.32 C ATOM 669 O LEU A 41 1.349 -3.188 -9.443 1.00 54.44 O ATOM 670 CB LEU A 41 -0.080 -1.343 -7.552 1.00 13.23 C ATOM 671 CG LEU A 41 -0.738 0.002 -7.111 1.00 13.13 C ATOM 672 CD1 LEU A 41 -0.166 0.507 -5.772 1.00 10.34 C ATOM 673 CD2 LEU A 41 -0.612 1.067 -8.218 1.00 34.31 C ATOM 0 H LEU A 41 -2.336 -2.507 -7.742 1.00 11.25 H new ATOM 0 HA LEU A 41 -0.510 -1.252 -9.690 1.00 13.40 H new ATOM 0 HB2 LEU A 41 -0.204 -2.070 -6.750 1.00 13.23 H new ATOM 0 HB3 LEU A 41 0.991 -1.183 -7.674 1.00 13.23 H new ATOM 0 HG LEU A 41 -1.799 -0.189 -6.951 1.00 13.13 H new ATOM 0 HD11 LEU A 41 -0.650 1.445 -5.500 1.00 10.34 H new ATOM 0 HD12 LEU A 41 -0.350 -0.235 -4.995 1.00 10.34 H new ATOM 0 HD13 LEU A 41 0.907 0.668 -5.873 1.00 10.34 H new ATOM 0 HD21 LEU A 41 -1.078 1.994 -7.885 1.00 34.31 H new ATOM 0 HD22 LEU A 41 0.442 1.247 -8.432 1.00 34.31 H new ATOM 0 HD23 LEU A 41 -1.110 0.714 -9.121 1.00 34.31 H new ATOM 685 N LYS A 42 -0.591 -4.368 -9.420 1.00 61.41 N ATOM 686 CA LYS A 42 -0.010 -5.693 -9.744 1.00 21.32 C ATOM 687 C LYS A 42 0.949 -6.225 -8.631 1.00 3.21 C ATOM 688 O LYS A 42 1.700 -7.177 -8.851 1.00 71.52 O ATOM 689 CB LYS A 42 0.661 -5.685 -11.160 1.00 24.10 C ATOM 690 CG LYS A 42 -0.326 -5.642 -12.362 1.00 61.23 C ATOM 691 CD LYS A 42 -1.235 -4.387 -12.394 1.00 30.10 C ATOM 692 CE LYS A 42 -2.217 -4.371 -13.568 1.00 22.53 C ATOM 693 NZ LYS A 42 -3.121 -3.196 -13.508 1.00 11.13 N ATOM 0 H LYS A 42 -1.606 -4.389 -9.326 1.00 61.41 H new ATOM 0 HA LYS A 42 -0.836 -6.403 -9.779 1.00 21.32 H new ATOM 0 HB2 LYS A 42 1.325 -4.823 -11.225 1.00 24.10 H new ATOM 0 HB3 LYS A 42 1.284 -6.574 -11.254 1.00 24.10 H new ATOM 0 HG2 LYS A 42 0.246 -5.686 -13.289 1.00 61.23 H new ATOM 0 HG3 LYS A 42 -0.955 -6.532 -12.333 1.00 61.23 H new ATOM 0 HD2 LYS A 42 -1.796 -4.331 -11.461 1.00 30.10 H new ATOM 0 HD3 LYS A 42 -0.609 -3.496 -12.443 1.00 30.10 H new ATOM 0 HE2 LYS A 42 -1.663 -4.357 -14.506 1.00 22.53 H new ATOM 0 HE3 LYS A 42 -2.808 -5.287 -13.561 1.00 22.53 H new ATOM 0 HZ1 LYS A 42 -4.108 -3.513 -13.585 1.00 11.13 H new ATOM 0 HZ2 LYS A 42 -2.986 -2.700 -12.604 1.00 11.13 H new ATOM 0 HZ3 LYS A 42 -2.903 -2.550 -14.293 1.00 11.13 H new ATOM 707 N LEU A 43 0.848 -5.632 -7.422 1.00 14.21 N ATOM 708 CA LEU A 43 1.565 -6.084 -6.207 1.00 61.24 C ATOM 709 C LEU A 43 0.801 -7.233 -5.517 1.00 32.31 C ATOM 710 O LEU A 43 -0.294 -7.610 -5.939 1.00 30.12 O ATOM 711 CB LEU A 43 1.728 -4.906 -5.201 1.00 70.41 C ATOM 712 CG LEU A 43 2.690 -3.762 -5.619 1.00 13.41 C ATOM 713 CD1 LEU A 43 2.709 -2.634 -4.563 1.00 74.43 C ATOM 714 CD2 LEU A 43 4.108 -4.308 -5.884 1.00 24.41 C ATOM 0 H LEU A 43 0.259 -4.815 -7.259 1.00 14.21 H new ATOM 0 HA LEU A 43 2.548 -6.440 -6.514 1.00 61.24 H new ATOM 0 HB2 LEU A 43 0.744 -4.474 -5.020 1.00 70.41 H new ATOM 0 HB3 LEU A 43 2.076 -5.314 -4.252 1.00 70.41 H new ATOM 0 HG LEU A 43 2.319 -3.332 -6.549 1.00 13.41 H new ATOM 0 HD11 LEU A 43 3.392 -1.847 -4.883 1.00 74.43 H new ATOM 0 HD12 LEU A 43 1.706 -2.222 -4.453 1.00 74.43 H new ATOM 0 HD13 LEU A 43 3.043 -3.037 -3.607 1.00 74.43 H new ATOM 0 HD21 LEU A 43 4.765 -3.488 -6.175 1.00 24.41 H new ATOM 0 HD22 LEU A 43 4.493 -4.777 -4.978 1.00 24.41 H new ATOM 0 HD23 LEU A 43 4.070 -5.045 -6.686 1.00 24.41 H new ATOM 726 N THR A 44 1.385 -7.763 -4.439 1.00 4.41 N ATOM 727 CA THR A 44 0.709 -8.728 -3.546 1.00 24.51 C ATOM 728 C THR A 44 0.309 -8.017 -2.244 1.00 54.54 C ATOM 729 O THR A 44 0.895 -6.982 -1.895 1.00 63.14 O ATOM 730 CB THR A 44 1.616 -9.955 -3.203 1.00 5.32 C ATOM 731 OG1 THR A 44 2.726 -9.548 -2.385 1.00 50.31 O ATOM 732 CG2 THR A 44 2.137 -10.646 -4.472 1.00 11.10 C ATOM 0 H THR A 44 2.339 -7.540 -4.155 1.00 4.41 H new ATOM 0 HA THR A 44 -0.170 -9.103 -4.070 1.00 24.51 H new ATOM 0 HB THR A 44 1.002 -10.668 -2.653 1.00 5.32 H new ATOM 0 HG1 THR A 44 3.283 -10.327 -2.178 1.00 50.31 H new ATOM 0 HG21 THR A 44 2.763 -11.494 -4.194 1.00 11.10 H new ATOM 0 HG22 THR A 44 1.294 -10.998 -5.067 1.00 11.10 H new ATOM 0 HG23 THR A 44 2.724 -9.938 -5.057 1.00 11.10 H new ATOM 740 N GLU A 45 -0.687 -8.575 -1.526 1.00 50.13 N ATOM 741 CA GLU A 45 -1.094 -8.075 -0.188 1.00 23.25 C ATOM 742 C GLU A 45 0.081 -8.092 0.819 1.00 14.22 C ATOM 743 O GLU A 45 0.125 -7.271 1.742 1.00 11.24 O ATOM 744 CB GLU A 45 -2.273 -8.906 0.373 1.00 43.21 C ATOM 745 CG GLU A 45 -3.594 -8.734 -0.392 1.00 1.21 C ATOM 746 CD GLU A 45 -4.777 -9.423 0.304 1.00 64.13 C ATOM 747 OE1 GLU A 45 -5.363 -8.825 1.228 1.00 22.22 O ATOM 748 OE2 GLU A 45 -5.124 -10.563 -0.068 1.00 73.42 O ATOM 0 H GLU A 45 -1.229 -9.376 -1.849 1.00 50.13 H new ATOM 0 HA GLU A 45 -1.412 -7.041 -0.319 1.00 23.25 H new ATOM 0 HB2 GLU A 45 -1.996 -9.960 0.362 1.00 43.21 H new ATOM 0 HB3 GLU A 45 -2.433 -8.629 1.415 1.00 43.21 H new ATOM 0 HG2 GLU A 45 -3.811 -7.671 -0.500 1.00 1.21 H new ATOM 0 HG3 GLU A 45 -3.482 -9.141 -1.397 1.00 1.21 H new ATOM 755 N THR A 46 1.026 -9.033 0.621 1.00 22.44 N ATOM 756 CA THR A 46 2.254 -9.124 1.424 1.00 31.40 C ATOM 757 C THR A 46 3.146 -7.880 1.191 1.00 24.22 C ATOM 758 O THR A 46 3.489 -7.186 2.144 1.00 50.43 O ATOM 759 CB THR A 46 3.045 -10.434 1.084 1.00 10.24 C ATOM 760 OG1 THR A 46 2.174 -11.573 1.218 1.00 52.53 O ATOM 761 CG2 THR A 46 4.266 -10.635 1.998 1.00 41.33 C ATOM 0 H THR A 46 0.956 -9.750 -0.101 1.00 22.44 H new ATOM 0 HA THR A 46 1.971 -9.158 2.476 1.00 31.40 H new ATOM 0 HB THR A 46 3.403 -10.337 0.059 1.00 10.24 H new ATOM 0 HG1 THR A 46 2.670 -12.391 1.003 1.00 52.53 H new ATOM 0 HG21 THR A 46 4.780 -11.556 1.722 1.00 41.33 H new ATOM 0 HG22 THR A 46 4.947 -9.792 1.886 1.00 41.33 H new ATOM 0 HG23 THR A 46 3.937 -10.700 3.035 1.00 41.33 H new ATOM 769 N GLN A 47 3.453 -7.586 -0.101 1.00 33.44 N ATOM 770 CA GLN A 47 4.295 -6.427 -0.512 1.00 31.33 C ATOM 771 C GLN A 47 3.721 -5.078 -0.021 1.00 41.43 C ATOM 772 O GLN A 47 4.452 -4.258 0.543 1.00 0.43 O ATOM 773 CB GLN A 47 4.437 -6.372 -2.061 1.00 1.14 C ATOM 774 CG GLN A 47 5.213 -7.543 -2.685 1.00 4.30 C ATOM 775 CD GLN A 47 5.300 -7.439 -4.207 1.00 12.02 C ATOM 776 OE1 GLN A 47 4.442 -7.941 -4.929 1.00 60.54 O ATOM 777 NE2 GLN A 47 6.311 -6.761 -4.707 1.00 62.40 N ATOM 0 H GLN A 47 3.124 -8.145 -0.888 1.00 33.44 H new ATOM 0 HA GLN A 47 5.270 -6.577 -0.048 1.00 31.33 H new ATOM 0 HB2 GLN A 47 3.440 -6.341 -2.501 1.00 1.14 H new ATOM 0 HB3 GLN A 47 4.934 -5.441 -2.332 1.00 1.14 H new ATOM 0 HG2 GLN A 47 6.219 -7.572 -2.267 1.00 4.30 H new ATOM 0 HG3 GLN A 47 4.729 -8.481 -2.415 1.00 4.30 H new ATOM 0 HE21 GLN A 47 7.010 -6.354 -4.085 1.00 62.40 H new ATOM 0 HE22 GLN A 47 6.396 -6.642 -5.716 1.00 62.40 H new ATOM 786 N VAL A 48 2.410 -4.872 -0.264 1.00 34.30 N ATOM 787 CA VAL A 48 1.684 -3.650 0.147 1.00 1.33 C ATOM 788 C VAL A 48 1.756 -3.441 1.681 1.00 52.23 C ATOM 789 O VAL A 48 2.073 -2.349 2.146 1.00 73.02 O ATOM 790 CB VAL A 48 0.177 -3.704 -0.334 1.00 1.43 C ATOM 791 CG1 VAL A 48 -0.646 -2.497 0.179 1.00 45.24 C ATOM 792 CG2 VAL A 48 0.097 -3.801 -1.877 1.00 32.11 C ATOM 0 H VAL A 48 1.823 -5.549 -0.752 1.00 34.30 H new ATOM 0 HA VAL A 48 2.170 -2.800 -0.331 1.00 1.33 H new ATOM 0 HB VAL A 48 -0.264 -4.602 0.098 1.00 1.43 H new ATOM 0 HG11 VAL A 48 -1.673 -2.579 -0.177 1.00 45.24 H new ATOM 0 HG12 VAL A 48 -0.640 -2.489 1.269 1.00 45.24 H new ATOM 0 HG13 VAL A 48 -0.206 -1.572 -0.193 1.00 45.24 H new ATOM 0 HG21 VAL A 48 -0.948 -3.837 -2.186 1.00 32.11 H new ATOM 0 HG22 VAL A 48 0.577 -2.929 -2.322 1.00 32.11 H new ATOM 0 HG23 VAL A 48 0.605 -4.705 -2.212 1.00 32.11 H new ATOM 802 N LYS A 49 1.509 -4.523 2.448 1.00 0.34 N ATOM 803 CA LYS A 49 1.495 -4.469 3.930 1.00 74.23 C ATOM 804 C LYS A 49 2.921 -4.235 4.510 1.00 11.32 C ATOM 805 O LYS A 49 3.070 -3.550 5.534 1.00 70.42 O ATOM 806 CB LYS A 49 0.870 -5.770 4.501 1.00 72.14 C ATOM 807 CG LYS A 49 0.510 -5.708 6.003 1.00 30.44 C ATOM 808 CD LYS A 49 -0.135 -7.007 6.562 1.00 63.30 C ATOM 809 CE LYS A 49 0.800 -8.235 6.560 1.00 63.41 C ATOM 810 NZ LYS A 49 1.031 -8.781 5.197 1.00 40.21 N ATOM 0 H LYS A 49 1.316 -5.449 2.067 1.00 0.34 H new ATOM 0 HA LYS A 49 0.882 -3.620 4.234 1.00 74.23 H new ATOM 0 HB2 LYS A 49 -0.032 -6.003 3.934 1.00 72.14 H new ATOM 0 HB3 LYS A 49 1.568 -6.592 4.342 1.00 72.14 H new ATOM 0 HG2 LYS A 49 1.414 -5.491 6.572 1.00 30.44 H new ATOM 0 HG3 LYS A 49 -0.176 -4.877 6.166 1.00 30.44 H new ATOM 0 HD2 LYS A 49 -0.469 -6.822 7.583 1.00 63.30 H new ATOM 0 HD3 LYS A 49 -1.022 -7.240 5.973 1.00 63.30 H new ATOM 0 HE2 LYS A 49 1.757 -7.958 7.002 1.00 63.41 H new ATOM 0 HE3 LYS A 49 0.371 -9.014 7.190 1.00 63.41 H new ATOM 0 HZ1 LYS A 49 0.913 -9.814 5.212 1.00 40.21 H new ATOM 0 HZ2 LYS A 49 0.345 -8.364 4.535 1.00 40.21 H new ATOM 0 HZ3 LYS A 49 1.996 -8.547 4.888 1.00 40.21 H new ATOM 824 N ILE A 50 3.960 -4.806 3.845 1.00 72.21 N ATOM 825 CA ILE A 50 5.384 -4.554 4.190 1.00 32.13 C ATOM 826 C ILE A 50 5.726 -3.066 3.983 1.00 21.14 C ATOM 827 O ILE A 50 6.333 -2.456 4.856 1.00 43.32 O ATOM 828 CB ILE A 50 6.376 -5.460 3.348 1.00 61.02 C ATOM 829 CG1 ILE A 50 6.204 -6.958 3.742 1.00 10.01 C ATOM 830 CG2 ILE A 50 7.856 -5.018 3.519 1.00 31.43 C ATOM 831 CD1 ILE A 50 6.975 -7.949 2.888 1.00 12.45 C ATOM 0 H ILE A 50 3.836 -5.448 3.062 1.00 72.21 H new ATOM 0 HA ILE A 50 5.513 -4.817 5.240 1.00 32.13 H new ATOM 0 HB ILE A 50 6.121 -5.336 2.295 1.00 61.02 H new ATOM 0 HG12 ILE A 50 6.513 -7.081 4.780 1.00 10.01 H new ATOM 0 HG13 ILE A 50 5.145 -7.210 3.693 1.00 10.01 H new ATOM 0 HG21 ILE A 50 8.500 -5.666 2.925 1.00 31.43 H new ATOM 0 HG22 ILE A 50 7.969 -3.987 3.183 1.00 31.43 H new ATOM 0 HG23 ILE A 50 8.138 -5.090 4.569 1.00 31.43 H new ATOM 0 HD11 ILE A 50 6.786 -8.961 3.245 1.00 12.45 H new ATOM 0 HD12 ILE A 50 6.651 -7.864 1.851 1.00 12.45 H new ATOM 0 HD13 ILE A 50 8.041 -7.734 2.954 1.00 12.45 H new ATOM 843 N TRP A 51 5.304 -2.498 2.829 1.00 71.43 N ATOM 844 CA TRP A 51 5.515 -1.072 2.501 1.00 61.11 C ATOM 845 C TRP A 51 4.883 -0.163 3.586 1.00 41.43 C ATOM 846 O TRP A 51 5.590 0.634 4.191 1.00 34.31 O ATOM 847 CB TRP A 51 4.945 -0.752 1.088 1.00 44.10 C ATOM 848 CG TRP A 51 5.168 0.682 0.619 1.00 15.14 C ATOM 849 CD1 TRP A 51 6.227 1.176 -0.094 1.00 41.30 C ATOM 850 CD2 TRP A 51 4.314 1.804 0.855 1.00 23.13 C ATOM 851 NE1 TRP A 51 6.063 2.512 -0.328 1.00 24.32 N ATOM 852 CE2 TRP A 51 4.909 2.921 0.255 1.00 61.40 C ATOM 853 CE3 TRP A 51 3.111 1.967 1.523 1.00 70.12 C ATOM 854 CZ2 TRP A 51 4.330 4.178 0.300 1.00 60.14 C ATOM 855 CZ3 TRP A 51 2.540 3.212 1.580 1.00 21.42 C ATOM 856 CH2 TRP A 51 3.150 4.305 0.970 1.00 23.34 C ATOM 0 H TRP A 51 4.809 -3.015 2.102 1.00 71.43 H new ATOM 0 HA TRP A 51 6.586 -0.870 2.484 1.00 61.11 H new ATOM 0 HB2 TRP A 51 5.399 -1.430 0.366 1.00 44.10 H new ATOM 0 HB3 TRP A 51 3.874 -0.957 1.088 1.00 44.10 H new ATOM 0 HD1 TRP A 51 7.073 0.592 -0.425 1.00 41.30 H new ATOM 0 HE1 TRP A 51 6.704 3.105 -0.855 1.00 24.32 H new ATOM 0 HE3 TRP A 51 2.629 1.123 1.993 1.00 70.12 H new ATOM 0 HZ2 TRP A 51 4.796 5.027 -0.178 1.00 60.14 H new ATOM 0 HZ3 TRP A 51 1.606 3.347 2.104 1.00 21.42 H new ATOM 0 HH2 TRP A 51 2.678 5.274 1.029 1.00 23.34 H new ATOM 867 N PHE A 52 3.557 -0.331 3.841 1.00 12.13 N ATOM 868 CA PHE A 52 2.816 0.419 4.901 1.00 73.53 C ATOM 869 C PHE A 52 3.517 0.318 6.280 1.00 72.52 C ATOM 870 O PHE A 52 3.614 1.312 7.004 1.00 21.52 O ATOM 871 CB PHE A 52 1.328 -0.072 4.991 1.00 12.31 C ATOM 872 CG PHE A 52 0.377 0.596 3.977 1.00 44.13 C ATOM 873 CD1 PHE A 52 0.375 0.238 2.629 1.00 65.05 C ATOM 874 CD2 PHE A 52 -0.502 1.605 4.376 1.00 51.03 C ATOM 875 CE1 PHE A 52 -0.461 0.865 1.720 1.00 51.04 C ATOM 876 CE2 PHE A 52 -1.340 2.226 3.470 1.00 63.22 C ATOM 877 CZ PHE A 52 -1.319 1.860 2.140 1.00 21.52 C ATOM 0 H PHE A 52 2.972 -0.986 3.322 1.00 12.13 H new ATOM 0 HA PHE A 52 2.816 1.471 4.616 1.00 73.53 H new ATOM 0 HB2 PHE A 52 1.304 -1.151 4.838 1.00 12.31 H new ATOM 0 HB3 PHE A 52 0.956 0.115 5.998 1.00 12.31 H new ATOM 0 HD1 PHE A 52 1.038 -0.543 2.287 1.00 65.05 H new ATOM 0 HD2 PHE A 52 -0.527 1.906 5.413 1.00 51.03 H new ATOM 0 HE1 PHE A 52 -0.441 0.574 0.680 1.00 51.04 H new ATOM 0 HE2 PHE A 52 -2.014 3.001 3.804 1.00 63.22 H new ATOM 0 HZ PHE A 52 -1.971 2.350 1.432 1.00 21.52 H new ATOM 887 N GLN A 53 4.037 -0.886 6.599 1.00 11.44 N ATOM 888 CA GLN A 53 4.804 -1.156 7.839 1.00 24.00 C ATOM 889 C GLN A 53 6.114 -0.319 7.924 1.00 31.21 C ATOM 890 O GLN A 53 6.380 0.329 8.952 1.00 24.43 O ATOM 891 CB GLN A 53 5.137 -2.665 7.920 1.00 13.13 C ATOM 892 CG GLN A 53 5.996 -3.100 9.129 1.00 2.31 C ATOM 893 CD GLN A 53 6.394 -4.579 9.097 1.00 54.04 C ATOM 894 OE1 GLN A 53 6.618 -5.133 7.921 1.00 22.44 O flip ATOM 895 NE2 GLN A 53 6.540 -5.210 10.127 1.00 21.44 N flip ATOM 0 H GLN A 53 3.937 -1.706 6.000 1.00 11.44 H new ATOM 0 HA GLN A 53 4.180 -0.861 8.683 1.00 24.00 H new ATOM 0 HB2 GLN A 53 4.201 -3.224 7.943 1.00 13.13 H new ATOM 0 HB3 GLN A 53 5.657 -2.953 7.006 1.00 13.13 H new ATOM 0 HG2 GLN A 53 6.899 -2.490 9.161 1.00 2.31 H new ATOM 0 HG3 GLN A 53 5.444 -2.901 10.047 1.00 2.31 H new ATOM 0 HE21 GLN A 53 6.362 -4.765 11.027 1.00 21.44 H new ATOM 0 HE22 GLN A 53 6.840 -6.184 10.090 1.00 21.44 H new ATOM 904 N ASN A 54 6.925 -0.355 6.844 1.00 34.31 N ATOM 905 CA ASN A 54 8.210 0.384 6.757 1.00 44.34 C ATOM 906 C ASN A 54 7.978 1.893 6.920 1.00 20.50 C ATOM 907 O ASN A 54 8.614 2.551 7.744 1.00 52.22 O ATOM 908 CB ASN A 54 8.912 0.135 5.394 1.00 51.00 C ATOM 909 CG ASN A 54 9.129 -1.334 5.056 1.00 24.31 C ATOM 910 OD1 ASN A 54 9.280 -2.174 5.927 1.00 44.42 O ATOM 911 ND2 ASN A 54 9.138 -1.658 3.774 1.00 54.21 N ATOM 0 H ASN A 54 6.710 -0.896 6.007 1.00 34.31 H new ATOM 0 HA ASN A 54 8.847 0.017 7.562 1.00 44.34 H new ATOM 0 HB2 ASN A 54 8.317 0.593 4.604 1.00 51.00 H new ATOM 0 HB3 ASN A 54 9.878 0.640 5.399 1.00 51.00 H new ATOM 0 HD21 ASN A 54 9.273 -2.630 3.494 1.00 54.21 H new ATOM 0 HD22 ASN A 54 9.009 -0.936 3.065 1.00 54.21 H new ATOM 918 N ARG A 55 7.015 2.397 6.136 1.00 71.15 N ATOM 919 CA ARG A 55 6.622 3.814 6.106 1.00 23.53 C ATOM 920 C ARG A 55 6.118 4.307 7.468 1.00 43.25 C ATOM 921 O ARG A 55 6.367 5.447 7.820 1.00 41.11 O ATOM 922 CB ARG A 55 5.545 4.025 5.013 1.00 43.14 C ATOM 923 CG ARG A 55 6.016 3.641 3.594 1.00 11.00 C ATOM 924 CD ARG A 55 6.768 4.749 2.834 1.00 1.04 C ATOM 925 NE ARG A 55 7.752 5.488 3.658 1.00 42.31 N ATOM 926 CZ ARG A 55 8.970 5.830 3.289 1.00 22.24 C ATOM 927 NH1 ARG A 55 9.451 5.496 2.133 1.00 41.41 N ATOM 928 NH2 ARG A 55 9.688 6.529 4.095 1.00 14.31 N ATOM 0 H ARG A 55 6.476 1.819 5.491 1.00 71.15 H new ATOM 0 HA ARG A 55 7.507 4.405 5.869 1.00 23.53 H new ATOM 0 HB2 ARG A 55 4.664 3.435 5.265 1.00 43.14 H new ATOM 0 HB3 ARG A 55 5.239 5.071 5.014 1.00 43.14 H new ATOM 0 HG2 ARG A 55 6.664 2.768 3.667 1.00 11.00 H new ATOM 0 HG3 ARG A 55 5.147 3.345 3.007 1.00 11.00 H new ATOM 0 HD2 ARG A 55 7.284 4.305 1.983 1.00 1.04 H new ATOM 0 HD3 ARG A 55 6.042 5.456 2.433 1.00 1.04 H new ATOM 0 HE ARG A 55 7.460 5.757 4.598 1.00 42.31 H new ATOM 0 HH11 ARG A 55 8.883 4.954 1.482 1.00 41.41 H new ATOM 0 HH12 ARG A 55 10.397 5.775 1.875 1.00 41.41 H new ATOM 0 HH21 ARG A 55 9.312 6.808 5.001 1.00 14.31 H new ATOM 0 HH22 ARG A 55 10.633 6.804 3.828 1.00 14.31 H new ATOM 942 N ARG A 56 5.450 3.417 8.234 1.00 3.31 N ATOM 943 CA ARG A 56 4.997 3.706 9.611 1.00 4.30 C ATOM 944 C ARG A 56 6.189 3.931 10.557 1.00 3.01 C ATOM 945 O ARG A 56 6.219 4.897 11.317 1.00 24.41 O ATOM 946 CB ARG A 56 4.113 2.544 10.133 1.00 61.02 C ATOM 947 CG ARG A 56 2.637 2.620 9.719 1.00 32.20 C ATOM 948 CD ARG A 56 1.930 3.821 10.352 1.00 51.10 C ATOM 949 NE ARG A 56 2.137 3.880 11.812 1.00 11.11 N ATOM 950 CZ ARG A 56 1.201 4.023 12.728 1.00 14.23 C ATOM 951 NH1 ARG A 56 -0.058 4.096 12.420 1.00 33.25 N ATOM 952 NH2 ARG A 56 1.547 4.084 13.963 1.00 13.43 N ATOM 0 H ARG A 56 5.210 2.478 7.915 1.00 3.31 H new ATOM 0 HA ARG A 56 4.410 4.624 9.588 1.00 4.30 H new ATOM 0 HB2 ARG A 56 4.528 1.602 9.775 1.00 61.02 H new ATOM 0 HB3 ARG A 56 4.170 2.524 11.221 1.00 61.02 H new ATOM 0 HG2 ARG A 56 2.567 2.688 8.633 1.00 32.20 H new ATOM 0 HG3 ARG A 56 2.129 1.702 10.014 1.00 32.20 H new ATOM 0 HD2 ARG A 56 2.299 4.740 9.896 1.00 51.10 H new ATOM 0 HD3 ARG A 56 0.862 3.766 10.139 1.00 51.10 H new ATOM 0 HE ARG A 56 3.098 3.803 12.144 1.00 11.11 H new ATOM 0 HH11 ARG A 56 -0.348 4.043 11.444 1.00 33.25 H new ATOM 0 HH12 ARG A 56 -0.757 4.207 13.154 1.00 33.25 H new ATOM 0 HH21 ARG A 56 2.532 4.022 14.220 1.00 13.43 H new ATOM 0 HH22 ARG A 56 0.837 4.195 14.687 1.00 13.43 H new ATOM 966 N TYR A 57 7.171 3.028 10.484 1.00 61.31 N ATOM 967 CA TYR A 57 8.420 3.142 11.261 1.00 50.14 C ATOM 968 C TYR A 57 9.267 4.360 10.792 1.00 30.12 C ATOM 969 O TYR A 57 10.028 4.938 11.564 1.00 30.30 O ATOM 970 CB TYR A 57 9.221 1.825 11.134 1.00 75.44 C ATOM 971 CG TYR A 57 10.474 1.754 12.022 1.00 11.15 C ATOM 972 CD1 TYR A 57 10.365 1.695 13.415 1.00 34.15 C ATOM 973 CD2 TYR A 57 11.758 1.748 11.477 1.00 45.32 C ATOM 974 CE1 TYR A 57 11.481 1.613 14.215 1.00 51.24 C ATOM 975 CE2 TYR A 57 12.873 1.673 12.278 1.00 75.25 C ATOM 976 CZ TYR A 57 12.735 1.606 13.643 1.00 62.41 C ATOM 977 OH TYR A 57 13.858 1.509 14.439 1.00 50.43 O ATOM 0 H TYR A 57 7.129 2.200 9.890 1.00 61.31 H new ATOM 0 HA TYR A 57 8.172 3.310 12.309 1.00 50.14 H new ATOM 0 HB2 TYR A 57 8.566 0.990 11.384 1.00 75.44 H new ATOM 0 HB3 TYR A 57 9.520 1.695 10.094 1.00 75.44 H new ATOM 0 HD1 TYR A 57 9.386 1.714 13.871 1.00 34.15 H new ATOM 0 HD2 TYR A 57 11.879 1.803 10.405 1.00 45.32 H new ATOM 0 HE1 TYR A 57 11.375 1.554 15.288 1.00 51.24 H new ATOM 0 HE2 TYR A 57 13.857 1.667 11.834 1.00 75.25 H new ATOM 0 HH TYR A 57 13.796 0.705 14.996 1.00 50.43 H new ATOM 987 N LYS A 58 9.094 4.744 9.517 1.00 44.23 N ATOM 988 CA LYS A 58 9.817 5.877 8.900 1.00 42.40 C ATOM 989 C LYS A 58 9.074 7.234 9.062 1.00 45.25 C ATOM 990 O LYS A 58 9.651 8.282 8.747 1.00 33.34 O ATOM 991 CB LYS A 58 10.098 5.555 7.410 1.00 3.13 C ATOM 992 CG LYS A 58 11.172 4.469 7.205 1.00 3.14 C ATOM 993 CD LYS A 58 11.228 3.914 5.766 1.00 73.33 C ATOM 994 CE LYS A 58 12.427 2.969 5.559 1.00 11.34 C ATOM 995 NZ LYS A 58 12.518 1.921 6.617 1.00 43.32 N ATOM 0 H LYS A 58 8.448 4.278 8.880 1.00 44.23 H new ATOM 0 HA LYS A 58 10.762 5.999 9.429 1.00 42.40 H new ATOM 0 HB2 LYS A 58 9.171 5.232 6.936 1.00 3.13 H new ATOM 0 HB3 LYS A 58 10.414 6.467 6.903 1.00 3.13 H new ATOM 0 HG2 LYS A 58 12.147 4.882 7.464 1.00 3.14 H new ATOM 0 HG3 LYS A 58 10.981 3.647 7.895 1.00 3.14 H new ATOM 0 HD2 LYS A 58 10.303 3.380 5.547 1.00 73.33 H new ATOM 0 HD3 LYS A 58 11.293 4.742 5.060 1.00 73.33 H new ATOM 0 HE2 LYS A 58 12.343 2.490 4.584 1.00 11.34 H new ATOM 0 HE3 LYS A 58 13.348 3.552 5.550 1.00 11.34 H new ATOM 0 HZ1 LYS A 58 13.218 1.205 6.337 1.00 43.32 H new ATOM 0 HZ2 LYS A 58 12.809 2.358 7.515 1.00 43.32 H new ATOM 0 HZ3 LYS A 58 11.590 1.468 6.738 1.00 43.32 H new ATOM 1009 N THR A 59 7.793 7.222 9.528 1.00 75.34 N ATOM 1010 CA THR A 59 7.039 8.482 9.821 1.00 21.54 C ATOM 1011 C THR A 59 7.727 9.319 10.929 1.00 1.44 C ATOM 1012 O THR A 59 8.652 8.865 11.603 1.00 0.15 O ATOM 1013 CB THR A 59 5.547 8.245 10.292 1.00 72.24 C ATOM 1014 OG1 THR A 59 5.515 7.509 11.523 1.00 33.02 O ATOM 1015 CG2 THR A 59 4.679 7.535 9.249 1.00 62.44 C ATOM 0 H THR A 59 7.265 6.368 9.708 1.00 75.34 H new ATOM 0 HA THR A 59 7.034 9.009 8.867 1.00 21.54 H new ATOM 0 HB THR A 59 5.122 9.238 10.437 1.00 72.24 H new ATOM 0 HG1 THR A 59 5.703 6.564 11.344 1.00 33.02 H new ATOM 0 HG21 THR A 59 3.670 7.407 9.641 1.00 62.44 H new ATOM 0 HG22 THR A 59 4.641 8.134 8.339 1.00 62.44 H new ATOM 0 HG23 THR A 59 5.107 6.558 9.023 1.00 62.44 H new ATOM 1023 N LYS A 60 7.208 10.532 11.143 1.00 63.45 N ATOM 1024 CA LYS A 60 7.671 11.438 12.217 1.00 32.42 C ATOM 1025 C LYS A 60 7.175 10.967 13.627 1.00 14.23 C ATOM 1026 O LYS A 60 7.477 11.600 14.647 1.00 52.02 O ATOM 1027 CB LYS A 60 7.192 12.879 11.885 1.00 4.44 C ATOM 1028 CG LYS A 60 7.866 14.020 12.687 1.00 33.03 C ATOM 1029 CD LYS A 60 7.475 15.427 12.171 1.00 72.02 C ATOM 1030 CE LYS A 60 5.972 15.734 12.335 1.00 52.32 C ATOM 1031 NZ LYS A 60 5.573 15.799 13.767 1.00 33.33 N ATOM 0 H LYS A 60 6.453 10.921 10.579 1.00 63.45 H new ATOM 0 HA LYS A 60 8.760 11.422 12.263 1.00 32.42 H new ATOM 0 HB2 LYS A 60 7.359 13.060 10.823 1.00 4.44 H new ATOM 0 HB3 LYS A 60 6.116 12.931 12.052 1.00 4.44 H new ATOM 0 HG2 LYS A 60 7.588 13.933 13.737 1.00 33.03 H new ATOM 0 HG3 LYS A 60 8.949 13.906 12.633 1.00 33.03 H new ATOM 0 HD2 LYS A 60 8.054 16.178 12.708 1.00 72.02 H new ATOM 0 HD3 LYS A 60 7.744 15.509 11.118 1.00 72.02 H new ATOM 0 HE2 LYS A 60 5.740 16.682 11.850 1.00 52.32 H new ATOM 0 HE3 LYS A 60 5.387 14.966 11.829 1.00 52.32 H new ATOM 0 HZ1 LYS A 60 4.577 16.090 13.837 1.00 33.33 H new ATOM 0 HZ2 LYS A 60 5.691 14.862 14.203 1.00 33.33 H new ATOM 0 HZ3 LYS A 60 6.171 16.490 14.263 1.00 33.33 H new ATOM 1045 N ARG A 61 6.413 9.849 13.674 1.00 75.25 N ATOM 1046 CA ARG A 61 5.930 9.233 14.932 1.00 50.14 C ATOM 1047 C ARG A 61 6.456 7.775 15.064 1.00 74.30 C ATOM 1048 O ARG A 61 6.292 6.962 14.148 1.00 70.44 O ATOM 1049 CB ARG A 61 4.378 9.252 14.966 1.00 62.44 C ATOM 1050 CG ARG A 61 3.750 8.763 16.294 1.00 54.43 C ATOM 1051 CD ARG A 61 2.210 8.788 16.279 1.00 62.42 C ATOM 1052 NE ARG A 61 1.668 10.139 16.037 1.00 74.35 N ATOM 1053 CZ ARG A 61 0.389 10.460 16.026 1.00 62.24 C ATOM 1054 NH1 ARG A 61 -0.541 9.582 16.257 1.00 71.22 N ATOM 1055 NH2 ARG A 61 0.048 11.681 15.778 1.00 41.51 N ATOM 0 H ARG A 61 6.115 9.347 12.837 1.00 75.25 H new ATOM 0 HA ARG A 61 6.311 9.811 15.774 1.00 50.14 H new ATOM 0 HB2 ARG A 61 4.037 10.269 14.772 1.00 62.44 H new ATOM 0 HB3 ARG A 61 4.003 8.630 14.153 1.00 62.44 H new ATOM 0 HG2 ARG A 61 4.089 7.747 16.497 1.00 54.43 H new ATOM 0 HG3 ARG A 61 4.110 9.388 17.111 1.00 54.43 H new ATOM 0 HD2 ARG A 61 1.847 8.111 15.506 1.00 62.42 H new ATOM 0 HD3 ARG A 61 1.835 8.415 17.232 1.00 62.42 H new ATOM 0 HE ARG A 61 2.339 10.887 15.864 1.00 74.35 H new ATOM 0 HH11 ARG A 61 -0.290 8.613 16.454 1.00 71.22 H new ATOM 0 HH12 ARG A 61 -1.522 9.862 16.241 1.00 71.22 H new ATOM 0 HH21 ARG A 61 0.764 12.383 15.594 1.00 41.51 H new ATOM 0 HH22 ARG A 61 -0.938 11.943 15.766 1.00 41.51 H new ATOM 1069 N LYS A 62 7.078 7.458 16.219 1.00 51.35 N ATOM 1070 CA LYS A 62 7.632 6.107 16.509 1.00 22.11 C ATOM 1071 C LYS A 62 6.572 5.206 17.212 1.00 60.40 C ATOM 1072 O LYS A 62 5.627 5.712 17.829 1.00 5.31 O ATOM 1073 CB LYS A 62 8.911 6.246 17.386 1.00 74.24 C ATOM 1074 CG LYS A 62 9.703 4.930 17.606 1.00 74.52 C ATOM 1075 CD LYS A 62 10.963 5.110 18.482 1.00 41.33 C ATOM 1076 CE LYS A 62 11.993 6.085 17.876 1.00 41.42 C ATOM 1077 NZ LYS A 62 12.480 5.657 16.535 1.00 52.33 N ATOM 0 H LYS A 62 7.213 8.125 16.979 1.00 51.35 H new ATOM 0 HA LYS A 62 7.897 5.626 15.568 1.00 22.11 H new ATOM 0 HB2 LYS A 62 9.573 6.977 16.922 1.00 74.24 H new ATOM 0 HB3 LYS A 62 8.624 6.647 18.358 1.00 74.24 H new ATOM 0 HG2 LYS A 62 9.048 4.194 18.072 1.00 74.52 H new ATOM 0 HG3 LYS A 62 9.998 4.526 16.637 1.00 74.52 H new ATOM 0 HD2 LYS A 62 10.664 5.473 19.466 1.00 41.33 H new ATOM 0 HD3 LYS A 62 11.436 4.139 18.630 1.00 41.33 H new ATOM 0 HE2 LYS A 62 11.544 7.075 17.795 1.00 41.42 H new ATOM 0 HE3 LYS A 62 12.842 6.175 18.553 1.00 41.42 H new ATOM 0 HZ1 LYS A 62 13.194 6.332 16.193 1.00 52.33 H new ATOM 0 HZ2 LYS A 62 12.904 4.710 16.606 1.00 52.33 H new ATOM 0 HZ3 LYS A 62 11.682 5.630 15.868 1.00 52.33 H new ATOM 1091 N GLN A 63 6.739 3.871 17.100 1.00 22.20 N ATOM 1092 CA GLN A 63 5.826 2.862 17.711 1.00 1.01 C ATOM 1093 C GLN A 63 6.616 1.810 18.532 1.00 63.13 C ATOM 1094 O GLN A 63 7.849 1.803 18.512 1.00 51.12 O ATOM 1095 CB GLN A 63 4.991 2.181 16.593 1.00 51.15 C ATOM 1096 CG GLN A 63 5.825 1.490 15.493 1.00 4.04 C ATOM 1097 CD GLN A 63 4.965 0.817 14.423 1.00 21.32 C ATOM 1098 OE1 GLN A 63 4.618 -0.348 14.539 1.00 13.44 O ATOM 1099 NE2 GLN A 63 4.610 1.543 13.385 1.00 73.30 N ATOM 0 H GLN A 63 7.512 3.454 16.582 1.00 22.20 H new ATOM 0 HA GLN A 63 5.153 3.370 18.403 1.00 1.01 H new ATOM 0 HB2 GLN A 63 4.333 1.441 17.049 1.00 51.15 H new ATOM 0 HB3 GLN A 63 4.352 2.932 16.128 1.00 51.15 H new ATOM 0 HG2 GLN A 63 6.473 2.227 15.019 1.00 4.04 H new ATOM 0 HG3 GLN A 63 6.474 0.744 15.952 1.00 4.04 H new ATOM 0 HE21 GLN A 63 4.914 2.514 13.314 1.00 73.30 H new ATOM 0 HE22 GLN A 63 4.030 1.135 12.651 1.00 73.30 H new ATOM 1108 N LEU A 64 5.880 0.926 19.247 1.00 3.22 N ATOM 1109 CA LEU A 64 6.459 -0.161 20.088 1.00 41.44 C ATOM 1110 C LEU A 64 7.333 -1.146 19.268 1.00 33.33 C ATOM 1111 O LEU A 64 8.386 -1.586 19.743 1.00 13.43 O ATOM 1112 CB LEU A 64 5.316 -0.933 20.815 1.00 4.05 C ATOM 1113 CG LEU A 64 5.731 -2.178 21.684 1.00 64.14 C ATOM 1114 CD1 LEU A 64 6.715 -1.801 22.809 1.00 73.35 C ATOM 1115 CD2 LEU A 64 4.488 -2.901 22.250 1.00 24.43 C ATOM 0 H LEU A 64 4.860 0.943 19.260 1.00 3.22 H new ATOM 0 HA LEU A 64 7.113 0.309 20.822 1.00 41.44 H new ATOM 0 HB2 LEU A 64 4.791 -0.230 21.461 1.00 4.05 H new ATOM 0 HB3 LEU A 64 4.603 -1.269 20.062 1.00 4.05 H new ATOM 0 HG LEU A 64 6.254 -2.869 21.022 1.00 64.14 H new ATOM 0 HD11 LEU A 64 6.972 -2.692 23.381 1.00 73.35 H new ATOM 0 HD12 LEU A 64 7.619 -1.376 22.374 1.00 73.35 H new ATOM 0 HD13 LEU A 64 6.250 -1.068 23.468 1.00 73.35 H new ATOM 0 HD21 LEU A 64 4.805 -3.757 22.846 1.00 24.43 H new ATOM 0 HD22 LEU A 64 3.921 -2.213 22.876 1.00 24.43 H new ATOM 0 HD23 LEU A 64 3.861 -3.244 21.427 1.00 24.43 H new ATOM 1127 N SER A 65 6.877 -1.493 18.053 1.00 73.22 N ATOM 1128 CA SER A 65 7.647 -2.357 17.135 1.00 53.33 C ATOM 1129 C SER A 65 8.791 -1.567 16.463 1.00 63.42 C ATOM 1130 O SER A 65 8.604 -0.416 16.051 1.00 43.10 O ATOM 1131 CB SER A 65 6.731 -2.966 16.058 1.00 31.33 C ATOM 1132 OG SER A 65 7.460 -3.797 15.160 1.00 53.15 O ATOM 0 H SER A 65 5.977 -1.189 17.681 1.00 73.22 H new ATOM 0 HA SER A 65 8.079 -3.164 17.726 1.00 53.33 H new ATOM 0 HB2 SER A 65 5.943 -3.549 16.536 1.00 31.33 H new ATOM 0 HB3 SER A 65 6.243 -2.167 15.500 1.00 31.33 H new ATOM 0 HG SER A 65 6.849 -4.169 14.490 1.00 53.15 H new ATOM 1138 N SER A 66 9.968 -2.202 16.343 1.00 1.12 N ATOM 1139 CA SER A 66 11.152 -1.604 15.695 1.00 1.44 C ATOM 1140 C SER A 66 11.562 -2.423 14.464 1.00 73.23 C ATOM 1141 O SER A 66 12.233 -3.454 14.594 1.00 62.14 O ATOM 1142 CB SER A 66 12.331 -1.509 16.691 1.00 25.44 C ATOM 1143 OG SER A 66 13.501 -1.002 16.066 1.00 11.05 O ATOM 0 H SER A 66 10.128 -3.147 16.693 1.00 1.12 H new ATOM 0 HA SER A 66 10.891 -0.596 15.373 1.00 1.44 H new ATOM 0 HB2 SER A 66 12.054 -0.863 17.524 1.00 25.44 H new ATOM 0 HB3 SER A 66 12.538 -2.495 17.107 1.00 25.44 H new ATOM 0 HG SER A 66 14.227 -0.953 16.722 1.00 11.05 H new ATOM 1149 N GLU A 67 11.135 -1.973 13.272 1.00 10.12 N ATOM 1150 CA GLU A 67 11.496 -2.627 11.994 1.00 65.21 C ATOM 1151 C GLU A 67 12.871 -2.086 11.503 1.00 12.12 C ATOM 1152 O GLU A 67 12.952 -1.291 10.558 1.00 55.20 O ATOM 1153 CB GLU A 67 10.349 -2.426 10.941 1.00 51.03 C ATOM 1154 CG GLU A 67 10.275 -3.485 9.800 1.00 34.52 C ATOM 1155 CD GLU A 67 11.466 -3.463 8.819 1.00 61.43 C ATOM 1156 OE1 GLU A 67 11.476 -2.609 7.913 1.00 62.23 O ATOM 1157 OE2 GLU A 67 12.403 -4.273 8.967 1.00 14.40 O ATOM 0 H GLU A 67 10.536 -1.155 13.163 1.00 10.12 H new ATOM 0 HA GLU A 67 11.603 -3.702 12.138 1.00 65.21 H new ATOM 0 HB2 GLU A 67 9.395 -2.422 11.469 1.00 51.03 H new ATOM 0 HB3 GLU A 67 10.467 -1.441 10.489 1.00 51.03 H new ATOM 0 HG2 GLU A 67 10.209 -4.477 10.247 1.00 34.52 H new ATOM 0 HG3 GLU A 67 9.355 -3.328 9.237 1.00 34.52 H new ATOM 1164 N LEU A 68 13.942 -2.519 12.200 1.00 65.22 N ATOM 1165 CA LEU A 68 15.354 -2.141 11.912 1.00 42.12 C ATOM 1166 C LEU A 68 16.297 -2.957 12.832 1.00 63.22 C ATOM 1167 O LEU A 68 15.870 -3.418 13.894 1.00 63.31 O ATOM 1168 CB LEU A 68 15.567 -0.606 12.116 1.00 1.22 C ATOM 1169 CG LEU A 68 16.951 0.006 11.690 1.00 32.13 C ATOM 1170 CD1 LEU A 68 17.279 -0.277 10.207 1.00 31.34 C ATOM 1171 CD2 LEU A 68 16.997 1.525 11.984 1.00 0.21 C ATOM 0 H LEU A 68 13.855 -3.153 12.994 1.00 65.22 H new ATOM 0 HA LEU A 68 15.584 -2.370 10.871 1.00 42.12 H new ATOM 0 HB2 LEU A 68 14.786 -0.083 11.564 1.00 1.22 H new ATOM 0 HB3 LEU A 68 15.414 -0.384 13.172 1.00 1.22 H new ATOM 0 HG LEU A 68 17.718 -0.485 12.289 1.00 32.13 H new ATOM 0 HD11 LEU A 68 18.244 0.164 9.957 1.00 31.34 H new ATOM 0 HD12 LEU A 68 17.319 -1.354 10.042 1.00 31.34 H new ATOM 0 HD13 LEU A 68 16.506 0.159 9.574 1.00 31.34 H new ATOM 0 HD21 LEU A 68 17.964 1.925 11.681 1.00 0.21 H new ATOM 0 HD22 LEU A 68 16.206 2.027 11.428 1.00 0.21 H new ATOM 0 HD23 LEU A 68 16.853 1.694 13.051 1.00 0.21 H new ATOM 1183 N GLY A 69 17.560 -3.148 12.413 1.00 22.14 N ATOM 1184 CA GLY A 69 18.544 -3.917 13.195 1.00 53.13 C ATOM 1185 C GLY A 69 19.379 -3.047 14.123 1.00 31.21 C ATOM 1186 O GLY A 69 20.028 -2.094 13.686 1.00 12.34 O ATOM 0 H GLY A 69 17.924 -2.779 11.535 1.00 22.14 H new ATOM 0 HA2 GLY A 69 18.022 -4.670 13.785 1.00 53.13 H new ATOM 0 HA3 GLY A 69 19.206 -4.449 12.512 1.00 53.13 H new TER 1190 GLY A 69