USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 471 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 30 LYS NZ :NH3+ -171:sc= -0.0134 (180deg=-0.114) USER MOD Set 1.2: A 31 THR OG1 : rot -179:sc= -0.426 USER MOD Single : A 1 TRP N :NH3+ 153:sc= 0.00225 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 136:sc= -0.503 (180deg=-1.13) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0138) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00562) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.002) USER MOD Single : A 21 SER OG : rot 180:sc= 0.00377 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 2:sc= 0.448 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0.23 K(o=0.23,f=-0.57) USER MOD Single : A 35 CYS SG : rot -56:sc= -3.48! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0.805 USER MOD Single : A 53 GLN : amide:sc= 0.143 X(o=0.14,f=-0.011) USER MOD Single : A 54 GLN : amide:sc= 0.134 K(o=0.13,f=-0.44) USER MOD Single : A 55 HIS : no HD1:sc= -0.382 K(o=-0.38,f=-1.2) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 176:sc=-0.000681 (180deg=-0.0381) USER MOD Single : A 59 MET CE :methyl -166:sc= -0.0132 (180deg=-0.0907) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.767 0.792 -1.494 1.00 0.00 N ATOM 2 CA TRP A 1 2.028 0.358 -2.134 1.00 0.00 C ATOM 3 C TRP A 1 2.009 -1.154 -2.420 1.00 0.00 C ATOM 4 O TRP A 1 1.915 -1.974 -1.495 1.00 0.00 O ATOM 5 CB TRP A 1 3.246 0.731 -1.250 1.00 0.00 C ATOM 6 CG TRP A 1 3.589 2.205 -1.250 1.00 0.00 C ATOM 7 CD1 TRP A 1 3.225 3.145 -0.327 1.00 0.00 C ATOM 8 CD2 TRP A 1 4.384 2.889 -2.227 1.00 0.00 C ATOM 9 NE1 TRP A 1 3.760 4.360 -0.662 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.474 4.231 -1.823 1.00 0.00 C ATOM 11 CE3 TRP A 1 5.044 2.493 -3.395 1.00 0.00 C ATOM 12 CZ2 TRP A 1 5.186 5.176 -2.549 1.00 0.00 C ATOM 13 CZ3 TRP A 1 5.751 3.430 -4.118 1.00 0.00 C ATOM 14 CH2 TRP A 1 5.821 4.760 -3.687 1.00 0.00 C ATOM 0 H1 TRP A 1 0.945 1.637 -0.914 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.065 1.017 -2.228 1.00 0.00 H new ATOM 0 H3 TRP A 1 0.403 0.028 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 1 2.120 0.881 -3.086 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.046 0.417 -0.226 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.114 0.168 -1.592 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.607 2.957 0.538 1.00 0.00 H new ATOM 0 HE1 TRP A 1 3.645 5.223 -0.131 1.00 0.00 H new ATOM 0 HE3 TRP A 1 5.000 1.466 -3.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 5.237 6.205 -2.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 6.256 3.135 -5.026 1.00 0.00 H new ATOM 0 HH2 TRP A 1 6.389 5.473 -4.266 1.00 0.00 H new ATOM 25 N THR A 2 2.094 -1.506 -3.709 1.00 0.00 N ATOM 26 CA THR A 2 2.209 -2.903 -4.184 1.00 0.00 C ATOM 27 C THR A 2 3.668 -3.142 -4.641 1.00 0.00 C ATOM 28 O THR A 2 4.296 -2.222 -5.155 1.00 0.00 O ATOM 29 CB THR A 2 1.190 -3.175 -5.366 1.00 0.00 C ATOM 30 OG1 THR A 2 0.221 -2.116 -5.428 1.00 0.00 O ATOM 31 CG2 THR A 2 0.436 -4.513 -5.199 1.00 0.00 C ATOM 0 H THR A 2 2.085 -0.824 -4.467 1.00 0.00 H new ATOM 0 HA THR A 2 1.961 -3.594 -3.378 1.00 0.00 H new ATOM 0 HB THR A 2 1.777 -3.223 -6.283 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.405 -2.288 -6.162 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.249 -4.651 -6.035 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.152 -5.334 -5.178 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.128 -4.499 -4.266 1.00 0.00 H new ATOM 39 N GLU A 3 4.205 -4.370 -4.464 1.00 0.00 N ATOM 40 CA GLU A 3 5.656 -4.660 -4.668 1.00 0.00 C ATOM 41 C GLU A 3 6.169 -4.342 -6.100 1.00 0.00 C ATOM 42 O GLU A 3 7.378 -4.197 -6.303 1.00 0.00 O ATOM 43 CB GLU A 3 6.006 -6.120 -4.254 1.00 0.00 C ATOM 44 CG GLU A 3 5.849 -6.393 -2.744 1.00 0.00 C ATOM 45 CD GLU A 3 6.322 -7.793 -2.313 1.00 0.00 C ATOM 46 OE1 GLU A 3 7.518 -7.955 -1.960 1.00 0.00 O ATOM 47 OE2 GLU A 3 5.502 -8.738 -2.309 1.00 0.00 O ATOM 0 H GLU A 3 3.659 -5.183 -4.179 1.00 0.00 H new ATOM 0 HA GLU A 3 6.186 -3.974 -4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.366 -6.808 -4.807 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.033 -6.335 -4.548 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.411 -5.643 -2.188 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.801 -6.273 -2.470 1.00 0.00 H new ATOM 54 N GLU A 4 5.252 -4.238 -7.073 1.00 0.00 N ATOM 55 CA GLU A 4 5.577 -3.842 -8.467 1.00 0.00 C ATOM 56 C GLU A 4 5.949 -2.338 -8.551 1.00 0.00 C ATOM 57 O GLU A 4 6.987 -1.987 -9.129 1.00 0.00 O ATOM 58 CB GLU A 4 4.420 -4.200 -9.468 1.00 0.00 C ATOM 59 CG GLU A 4 2.971 -4.000 -8.937 1.00 0.00 C ATOM 60 CD GLU A 4 2.346 -5.278 -8.321 1.00 0.00 C ATOM 61 OE1 GLU A 4 2.814 -5.738 -7.252 1.00 0.00 O ATOM 62 OE2 GLU A 4 1.379 -5.824 -8.898 1.00 0.00 O ATOM 0 H GLU A 4 4.260 -4.425 -6.924 1.00 0.00 H new ATOM 0 HA GLU A 4 6.450 -4.421 -8.769 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.543 -3.595 -10.366 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.535 -5.242 -9.768 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.976 -3.211 -8.185 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.339 -3.656 -9.756 1.00 0.00 H new ATOM 69 N GLU A 5 5.114 -1.460 -7.957 1.00 0.00 N ATOM 70 CA GLU A 5 5.380 0.004 -7.923 1.00 0.00 C ATOM 71 C GLU A 5 6.515 0.318 -6.920 1.00 0.00 C ATOM 72 O GLU A 5 7.257 1.294 -7.081 1.00 0.00 O ATOM 73 CB GLU A 5 4.090 0.802 -7.584 1.00 0.00 C ATOM 74 CG GLU A 5 3.544 0.583 -6.163 1.00 0.00 C ATOM 75 CD GLU A 5 2.285 1.401 -5.848 1.00 0.00 C ATOM 76 OE1 GLU A 5 2.369 2.650 -5.821 1.00 0.00 O ATOM 77 OE2 GLU A 5 1.214 0.805 -5.603 1.00 0.00 O ATOM 0 H GLU A 5 4.248 -1.734 -7.493 1.00 0.00 H new ATOM 0 HA GLU A 5 5.703 0.318 -8.915 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.292 1.864 -7.719 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.315 0.531 -8.301 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.321 -0.475 -6.029 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.321 0.838 -5.442 1.00 0.00 H new ATOM 84 N MET A 6 6.627 -0.525 -5.876 1.00 0.00 N ATOM 85 CA MET A 6 7.743 -0.490 -4.907 1.00 0.00 C ATOM 86 C MET A 6 9.037 -1.002 -5.555 1.00 0.00 C ATOM 87 O MET A 6 10.130 -0.712 -5.074 1.00 0.00 O ATOM 88 CB MET A 6 7.405 -1.354 -3.670 1.00 0.00 C ATOM 89 CG MET A 6 6.179 -0.895 -2.882 1.00 0.00 C ATOM 90 SD MET A 6 5.744 -2.034 -1.556 1.00 0.00 S ATOM 91 CE MET A 6 7.249 -2.068 -0.591 1.00 0.00 C ATOM 0 H MET A 6 5.942 -1.255 -5.678 1.00 0.00 H new ATOM 0 HA MET A 6 7.890 0.544 -4.594 1.00 0.00 H new ATOM 0 HB2 MET A 6 7.246 -2.382 -3.995 1.00 0.00 H new ATOM 0 HB3 MET A 6 8.267 -1.360 -3.003 1.00 0.00 H new ATOM 0 HG2 MET A 6 6.371 0.092 -2.460 1.00 0.00 H new ATOM 0 HG3 MET A 6 5.332 -0.793 -3.561 1.00 0.00 H new ATOM 0 HE1 MET A 6 7.003 -2.003 0.469 1.00 0.00 H new ATOM 0 HE2 MET A 6 7.783 -2.999 -0.783 1.00 0.00 H new ATOM 0 HE3 MET A 6 7.879 -1.224 -0.870 1.00 0.00 H new ATOM 101 N GLY A 7 8.877 -1.808 -6.622 1.00 0.00 N ATOM 102 CA GLY A 7 9.992 -2.263 -7.454 1.00 0.00 C ATOM 103 C GLY A 7 10.488 -1.164 -8.385 1.00 0.00 C ATOM 104 O GLY A 7 11.675 -1.100 -8.699 1.00 0.00 O ATOM 0 H GLY A 7 7.969 -2.158 -6.926 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.810 -2.595 -6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.678 -3.124 -8.043 1.00 0.00 H new ATOM 108 N THR A 8 9.557 -0.289 -8.815 1.00 0.00 N ATOM 109 CA THR A 8 9.886 0.934 -9.575 1.00 0.00 C ATOM 110 C THR A 8 10.643 1.926 -8.666 1.00 0.00 C ATOM 111 O THR A 8 11.589 2.595 -9.099 1.00 0.00 O ATOM 112 CB THR A 8 8.585 1.597 -10.142 1.00 0.00 C ATOM 113 OG1 THR A 8 7.812 0.616 -10.860 1.00 0.00 O ATOM 114 CG2 THR A 8 8.885 2.791 -11.075 1.00 0.00 C ATOM 0 H THR A 8 8.558 -0.410 -8.646 1.00 0.00 H new ATOM 0 HA THR A 8 10.525 0.664 -10.416 1.00 0.00 H new ATOM 0 HB THR A 8 8.023 1.978 -9.290 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.998 1.034 -11.212 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.948 3.213 -11.439 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.436 3.553 -10.525 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.483 2.451 -11.921 1.00 0.00 H new ATOM 122 N ALA A 9 10.215 1.982 -7.382 1.00 0.00 N ATOM 123 CA ALA A 9 10.878 2.787 -6.335 1.00 0.00 C ATOM 124 C ALA A 9 12.278 2.233 -6.074 1.00 0.00 C ATOM 125 O ALA A 9 13.247 2.975 -6.065 1.00 0.00 O ATOM 126 CB ALA A 9 10.037 2.810 -5.040 1.00 0.00 C ATOM 0 H ALA A 9 9.400 1.469 -7.046 1.00 0.00 H new ATOM 0 HA ALA A 9 10.967 3.816 -6.682 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.547 3.409 -4.286 1.00 0.00 H new ATOM 0 HB2 ALA A 9 9.060 3.245 -5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.910 1.792 -4.670 1.00 0.00 H new ATOM 132 N LYS A 10 12.348 0.902 -5.920 1.00 0.00 N ATOM 133 CA LYS A 10 13.600 0.142 -5.710 1.00 0.00 C ATOM 134 C LYS A 10 14.601 0.413 -6.842 1.00 0.00 C ATOM 135 O LYS A 10 15.791 0.622 -6.594 1.00 0.00 O ATOM 136 CB LYS A 10 13.266 -1.385 -5.594 1.00 0.00 C ATOM 137 CG LYS A 10 14.460 -2.386 -5.542 1.00 0.00 C ATOM 138 CD LYS A 10 14.932 -2.875 -6.939 1.00 0.00 C ATOM 139 CE LYS A 10 16.119 -3.848 -6.872 1.00 0.00 C ATOM 140 NZ LYS A 10 15.778 -5.112 -6.175 1.00 0.00 N ATOM 0 H LYS A 10 11.520 0.307 -5.938 1.00 0.00 H new ATOM 0 HA LYS A 10 14.069 0.469 -4.782 1.00 0.00 H new ATOM 0 HB2 LYS A 10 12.667 -1.530 -4.695 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.638 -1.656 -6.442 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.298 -1.911 -5.032 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.171 -3.250 -4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 10 14.099 -3.363 -7.446 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.212 -2.012 -7.543 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.457 -4.074 -7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.951 -3.366 -6.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.590 -5.761 -6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.546 -4.909 -5.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.958 -5.554 -6.638 1.00 0.00 H new ATOM 154 N LYS A 11 14.089 0.420 -8.084 1.00 0.00 N ATOM 155 CA LYS A 11 14.909 0.585 -9.295 1.00 0.00 C ATOM 156 C LYS A 11 15.341 2.053 -9.464 1.00 0.00 C ATOM 157 O LYS A 11 16.393 2.328 -10.035 1.00 0.00 O ATOM 158 CB LYS A 11 14.146 0.084 -10.553 1.00 0.00 C ATOM 159 CG LYS A 11 14.976 0.112 -11.858 1.00 0.00 C ATOM 160 CD LYS A 11 16.304 -0.681 -11.742 1.00 0.00 C ATOM 161 CE LYS A 11 17.187 -0.559 -12.989 1.00 0.00 C ATOM 162 NZ LYS A 11 16.513 -1.075 -14.210 1.00 0.00 N ATOM 0 H LYS A 11 13.093 0.311 -8.276 1.00 0.00 H new ATOM 0 HA LYS A 11 15.807 -0.022 -9.182 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.807 -0.936 -10.375 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.255 0.697 -10.690 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.380 -0.303 -12.671 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.197 1.147 -12.120 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.859 -0.324 -10.875 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.078 -1.733 -11.565 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.457 0.486 -13.140 1.00 0.00 H new ATOM 0 HE3 LYS A 11 18.115 -1.108 -12.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.161 -1.003 -15.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.248 -2.070 -14.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.658 -0.513 -14.399 1.00 0.00 H new ATOM 176 N GLY A 12 14.516 2.990 -8.968 1.00 0.00 N ATOM 177 CA GLY A 12 14.897 4.402 -8.921 1.00 0.00 C ATOM 178 C GLY A 12 16.025 4.642 -7.930 1.00 0.00 C ATOM 179 O GLY A 12 17.012 5.319 -8.231 1.00 0.00 O ATOM 0 H GLY A 12 13.587 2.792 -8.597 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.207 4.729 -9.913 1.00 0.00 H new ATOM 0 HA3 GLY A 12 14.032 5.004 -8.642 1.00 0.00 H new ATOM 183 N LEU A 13 15.861 4.048 -6.746 1.00 0.00 N ATOM 184 CA LEU A 13 16.832 4.106 -5.647 1.00 0.00 C ATOM 185 C LEU A 13 18.123 3.340 -6.024 1.00 0.00 C ATOM 186 O LEU A 13 19.197 3.670 -5.546 1.00 0.00 O ATOM 187 CB LEU A 13 16.159 3.550 -4.352 1.00 0.00 C ATOM 188 CG LEU A 13 14.917 4.381 -3.847 1.00 0.00 C ATOM 189 CD1 LEU A 13 14.016 3.582 -2.885 1.00 0.00 C ATOM 190 CD2 LEU A 13 15.353 5.708 -3.201 1.00 0.00 C ATOM 0 H LEU A 13 15.031 3.500 -6.518 1.00 0.00 H new ATOM 0 HA LEU A 13 17.131 5.137 -5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.842 2.523 -4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 13 16.904 3.516 -3.557 1.00 0.00 H new ATOM 0 HG LEU A 13 14.322 4.605 -4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.178 4.204 -2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.639 2.694 -3.393 1.00 0.00 H new ATOM 0 HD13 LEU A 13 14.593 3.282 -2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.473 6.255 -2.864 1.00 0.00 H new ATOM 0 HD22 LEU A 13 16.000 5.502 -2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.895 6.308 -3.932 1.00 0.00 H new ATOM 202 N LEU A 14 17.997 2.349 -6.925 1.00 0.00 N ATOM 203 CA LEU A 14 19.144 1.605 -7.486 1.00 0.00 C ATOM 204 C LEU A 14 19.895 2.522 -8.473 1.00 0.00 C ATOM 205 O LEU A 14 21.049 2.871 -8.253 1.00 0.00 O ATOM 206 CB LEU A 14 18.616 0.295 -8.183 1.00 0.00 C ATOM 207 CG LEU A 14 19.653 -0.804 -8.643 1.00 0.00 C ATOM 208 CD1 LEU A 14 18.931 -2.143 -8.925 1.00 0.00 C ATOM 209 CD2 LEU A 14 20.468 -0.388 -9.892 1.00 0.00 C ATOM 0 H LEU A 14 17.095 2.039 -7.287 1.00 0.00 H new ATOM 0 HA LEU A 14 19.841 1.308 -6.702 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.915 -0.182 -7.498 1.00 0.00 H new ATOM 0 HB3 LEU A 14 18.047 0.597 -9.062 1.00 0.00 H new ATOM 0 HG LEU A 14 20.357 -0.921 -7.819 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.660 -2.890 -9.241 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.431 -2.485 -8.019 1.00 0.00 H new ATOM 0 HD13 LEU A 14 18.193 -1.999 -9.714 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.162 -1.186 -10.156 1.00 0.00 H new ATOM 0 HD22 LEU A 14 19.789 -0.207 -10.725 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.027 0.522 -9.675 1.00 0.00 H new ATOM 221 N GLU A 15 19.180 2.960 -9.514 1.00 0.00 N ATOM 222 CA GLU A 15 19.761 3.639 -10.686 1.00 0.00 C ATOM 223 C GLU A 15 20.233 5.063 -10.330 1.00 0.00 C ATOM 224 O GLU A 15 21.428 5.382 -10.408 1.00 0.00 O ATOM 225 CB GLU A 15 18.709 3.685 -11.831 1.00 0.00 C ATOM 226 CG GLU A 15 19.175 4.365 -13.136 1.00 0.00 C ATOM 227 CD GLU A 15 20.277 3.583 -13.876 1.00 0.00 C ATOM 228 OE1 GLU A 15 21.475 3.735 -13.535 1.00 0.00 O ATOM 229 OE2 GLU A 15 19.954 2.794 -14.797 1.00 0.00 O ATOM 0 H GLU A 15 18.167 2.853 -9.571 1.00 0.00 H new ATOM 0 HA GLU A 15 20.634 3.077 -11.017 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.405 2.664 -12.063 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.824 4.206 -11.467 1.00 0.00 H new ATOM 0 HG2 GLU A 15 18.319 4.486 -13.799 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.543 5.365 -12.904 1.00 0.00 H new ATOM 236 N HIS A 16 19.264 5.896 -9.913 1.00 0.00 N ATOM 237 CA HIS A 16 19.488 7.331 -9.625 1.00 0.00 C ATOM 238 C HIS A 16 20.087 7.527 -8.224 1.00 0.00 C ATOM 239 O HIS A 16 20.844 8.470 -7.991 1.00 0.00 O ATOM 240 CB HIS A 16 18.156 8.122 -9.747 1.00 0.00 C ATOM 241 CG HIS A 16 17.402 7.858 -11.029 1.00 0.00 C ATOM 242 ND1 HIS A 16 17.865 8.245 -12.272 1.00 0.00 N ATOM 243 CD2 HIS A 16 16.226 7.219 -11.254 1.00 0.00 C ATOM 244 CE1 HIS A 16 17.012 7.854 -13.200 1.00 0.00 C ATOM 245 NE2 HIS A 16 16.014 7.227 -12.608 1.00 0.00 N ATOM 0 H HIS A 16 18.300 5.597 -9.765 1.00 0.00 H new ATOM 0 HA HIS A 16 20.198 7.713 -10.359 1.00 0.00 H new ATOM 0 HB2 HIS A 16 17.516 7.869 -8.902 1.00 0.00 H new ATOM 0 HB3 HIS A 16 18.370 9.188 -9.676 1.00 0.00 H new ATOM 0 HD2 HIS A 16 15.579 6.785 -10.506 1.00 0.00 H new ATOM 0 HE1 HIS A 16 17.114 8.019 -14.262 1.00 0.00 H new ATOM 0 HE2 HIS A 16 15.211 6.814 -13.083 1.00 0.00 H new ATOM 254 N GLY A 17 19.734 6.614 -7.313 1.00 0.00 N ATOM 255 CA GLY A 17 20.155 6.686 -5.911 1.00 0.00 C ATOM 256 C GLY A 17 19.034 7.166 -4.999 1.00 0.00 C ATOM 257 O GLY A 17 17.902 7.367 -5.458 1.00 0.00 O ATOM 0 H GLY A 17 19.149 5.806 -7.527 1.00 0.00 H new ATOM 0 HA2 GLY A 17 20.492 5.703 -5.583 1.00 0.00 H new ATOM 0 HA3 GLY A 17 21.007 7.360 -5.823 1.00 0.00 H new ATOM 261 N ARG A 18 19.344 7.388 -3.705 1.00 0.00 N ATOM 262 CA ARG A 18 18.352 7.868 -2.707 1.00 0.00 C ATOM 263 C ARG A 18 18.180 9.407 -2.747 1.00 0.00 C ATOM 264 O ARG A 18 18.083 10.068 -1.706 1.00 0.00 O ATOM 265 CB ARG A 18 18.732 7.355 -1.280 1.00 0.00 C ATOM 266 CG ARG A 18 18.388 5.865 -1.043 1.00 0.00 C ATOM 267 CD ARG A 18 18.734 5.360 0.371 1.00 0.00 C ATOM 268 NE ARG A 18 20.195 5.246 0.595 1.00 0.00 N ATOM 269 CZ ARG A 18 20.783 4.386 1.445 1.00 0.00 C ATOM 270 NH1 ARG A 18 20.062 3.553 2.187 1.00 0.00 N ATOM 271 NH2 ARG A 18 22.098 4.360 1.550 1.00 0.00 N ATOM 0 H ARG A 18 20.277 7.243 -3.320 1.00 0.00 H new ATOM 0 HA ARG A 18 17.380 7.451 -2.969 1.00 0.00 H new ATOM 0 HB2 ARG A 18 19.801 7.501 -1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 18 18.215 7.961 -0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 18 17.323 5.716 -1.221 1.00 0.00 H new ATOM 0 HG3 ARG A 18 18.921 5.259 -1.775 1.00 0.00 H new ATOM 0 HD2 ARG A 18 18.309 6.040 1.109 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.269 4.387 0.529 1.00 0.00 H new ATOM 0 HE ARG A 18 20.802 5.869 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.044 3.559 2.117 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.526 2.908 2.826 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.667 4.992 0.987 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.545 3.708 2.194 1.00 0.00 H new ATOM 285 N ASN A 19 18.101 9.953 -3.973 1.00 0.00 N ATOM 286 CA ASN A 19 17.796 11.365 -4.221 1.00 0.00 C ATOM 287 C ASN A 19 16.273 11.532 -4.149 1.00 0.00 C ATOM 288 O ASN A 19 15.560 11.270 -5.123 1.00 0.00 O ATOM 289 CB ASN A 19 18.354 11.824 -5.597 1.00 0.00 C ATOM 290 CG ASN A 19 19.876 11.672 -5.690 1.00 0.00 C ATOM 291 OD1 ASN A 19 20.624 12.578 -5.331 1.00 0.00 O ATOM 292 ND2 ASN A 19 20.341 10.526 -6.172 1.00 0.00 N ATOM 0 H ASN A 19 18.250 9.416 -4.827 1.00 0.00 H new ATOM 0 HA ASN A 19 18.274 11.993 -3.469 1.00 0.00 H new ATOM 0 HB2 ASN A 19 17.884 11.241 -6.389 1.00 0.00 H new ATOM 0 HB3 ASN A 19 18.085 12.867 -5.766 1.00 0.00 H new ATOM 0 HD21 ASN A 19 21.347 10.378 -6.253 1.00 0.00 H new ATOM 0 HD22 ASN A 19 19.692 9.794 -6.461 1.00 0.00 H new ATOM 299 N TRP A 20 15.808 11.939 -2.960 1.00 0.00 N ATOM 300 CA TRP A 20 14.381 11.983 -2.570 1.00 0.00 C ATOM 301 C TRP A 20 13.522 12.750 -3.589 1.00 0.00 C ATOM 302 O TRP A 20 12.387 12.369 -3.873 1.00 0.00 O ATOM 303 CB TRP A 20 14.254 12.641 -1.172 1.00 0.00 C ATOM 304 CG TRP A 20 15.171 12.019 -0.142 1.00 0.00 C ATOM 305 CD1 TRP A 20 16.391 12.484 0.267 1.00 0.00 C ATOM 306 CD2 TRP A 20 14.953 10.794 0.565 1.00 0.00 C ATOM 307 NE1 TRP A 20 16.931 11.635 1.193 1.00 0.00 N ATOM 308 CE2 TRP A 20 16.073 10.588 1.390 1.00 0.00 C ATOM 309 CE3 TRP A 20 13.918 9.852 0.589 1.00 0.00 C ATOM 310 CZ2 TRP A 20 16.188 9.488 2.226 1.00 0.00 C ATOM 311 CZ3 TRP A 20 14.037 8.757 1.415 1.00 0.00 C ATOM 312 CH2 TRP A 20 15.167 8.582 2.223 1.00 0.00 C ATOM 0 H TRP A 20 16.429 12.258 -2.216 1.00 0.00 H new ATOM 0 HA TRP A 20 14.010 10.959 -2.542 1.00 0.00 H new ATOM 0 HB2 TRP A 20 14.478 13.705 -1.255 1.00 0.00 H new ATOM 0 HB3 TRP A 20 13.222 12.558 -0.830 1.00 0.00 H new ATOM 0 HD1 TRP A 20 16.859 13.390 -0.090 1.00 0.00 H new ATOM 0 HE1 TRP A 20 17.828 11.762 1.661 1.00 0.00 H new ATOM 0 HE3 TRP A 20 13.042 9.982 -0.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 17.054 9.353 2.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 13.246 8.022 1.440 1.00 0.00 H new ATOM 0 HH2 TRP A 20 15.232 7.711 2.858 1.00 0.00 H new ATOM 323 N SER A 21 14.113 13.819 -4.137 1.00 0.00 N ATOM 324 CA SER A 21 13.500 14.675 -5.156 1.00 0.00 C ATOM 325 C SER A 21 13.167 13.868 -6.428 1.00 0.00 C ATOM 326 O SER A 21 12.030 13.875 -6.909 1.00 0.00 O ATOM 327 CB SER A 21 14.484 15.814 -5.482 1.00 0.00 C ATOM 328 OG SER A 21 14.933 16.443 -4.290 1.00 0.00 O ATOM 0 H SER A 21 15.053 14.118 -3.877 1.00 0.00 H new ATOM 0 HA SER A 21 12.564 15.084 -4.777 1.00 0.00 H new ATOM 0 HB2 SER A 21 15.336 15.419 -6.034 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.999 16.547 -6.126 1.00 0.00 H new ATOM 0 HG SER A 21 15.559 17.163 -4.516 1.00 0.00 H new ATOM 334 N ALA A 22 14.181 13.137 -6.922 1.00 0.00 N ATOM 335 CA ALA A 22 14.091 12.359 -8.172 1.00 0.00 C ATOM 336 C ALA A 22 13.087 11.200 -8.049 1.00 0.00 C ATOM 337 O ALA A 22 12.287 10.964 -8.955 1.00 0.00 O ATOM 338 CB ALA A 22 15.479 11.812 -8.550 1.00 0.00 C ATOM 0 H ALA A 22 15.090 13.068 -6.465 1.00 0.00 H new ATOM 0 HA ALA A 22 13.734 13.027 -8.956 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.405 11.239 -9.474 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.171 12.642 -8.693 1.00 0.00 H new ATOM 0 HB3 ALA A 22 15.846 11.167 -7.751 1.00 0.00 H new ATOM 344 N ILE A 23 13.134 10.505 -6.901 1.00 0.00 N ATOM 345 CA ILE A 23 12.385 9.248 -6.691 1.00 0.00 C ATOM 346 C ILE A 23 10.905 9.536 -6.409 1.00 0.00 C ATOM 347 O ILE A 23 10.020 8.830 -6.890 1.00 0.00 O ATOM 348 CB ILE A 23 13.020 8.389 -5.534 1.00 0.00 C ATOM 349 CG1 ILE A 23 14.567 8.250 -5.746 1.00 0.00 C ATOM 350 CG2 ILE A 23 12.341 6.994 -5.425 1.00 0.00 C ATOM 351 CD1 ILE A 23 14.988 7.782 -7.127 1.00 0.00 C ATOM 0 H ILE A 23 13.688 10.793 -6.095 1.00 0.00 H new ATOM 0 HA ILE A 23 12.450 8.665 -7.610 1.00 0.00 H new ATOM 0 HB ILE A 23 12.847 8.908 -4.591 1.00 0.00 H new ATOM 0 HG12 ILE A 23 15.033 9.215 -5.549 1.00 0.00 H new ATOM 0 HG13 ILE A 23 14.958 7.550 -5.007 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.803 6.427 -4.617 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.279 7.122 -5.218 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.465 6.455 -6.364 1.00 0.00 H new ATOM 0 HD11 ILE A 23 16.075 7.718 -7.174 1.00 0.00 H new ATOM 0 HD12 ILE A 23 14.558 6.800 -7.325 1.00 0.00 H new ATOM 0 HD13 ILE A 23 14.634 8.491 -7.875 1.00 0.00 H new ATOM 363 N ALA A 24 10.647 10.604 -5.651 1.00 0.00 N ATOM 364 CA ALA A 24 9.277 11.071 -5.380 1.00 0.00 C ATOM 365 C ALA A 24 8.650 11.724 -6.631 1.00 0.00 C ATOM 366 O ALA A 24 7.438 11.897 -6.693 1.00 0.00 O ATOM 367 CB ALA A 24 9.254 12.023 -4.198 1.00 0.00 C ATOM 0 H ALA A 24 11.372 11.169 -5.209 1.00 0.00 H new ATOM 0 HA ALA A 24 8.672 10.201 -5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.231 12.354 -4.017 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.632 11.512 -3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.882 12.887 -4.414 1.00 0.00 H new ATOM 373 N ARG A 25 9.493 12.168 -7.585 1.00 0.00 N ATOM 374 CA ARG A 25 9.024 12.590 -8.923 1.00 0.00 C ATOM 375 C ARG A 25 8.848 11.361 -9.860 1.00 0.00 C ATOM 376 O ARG A 25 8.039 11.392 -10.793 1.00 0.00 O ATOM 377 CB ARG A 25 9.990 13.640 -9.553 1.00 0.00 C ATOM 378 CG ARG A 25 9.462 14.260 -10.866 1.00 0.00 C ATOM 379 CD ARG A 25 10.409 15.294 -11.501 1.00 0.00 C ATOM 380 NE ARG A 25 9.909 15.739 -12.824 1.00 0.00 N ATOM 381 CZ ARG A 25 10.413 16.744 -13.557 1.00 0.00 C ATOM 382 NH1 ARG A 25 11.402 17.504 -13.102 1.00 0.00 N ATOM 383 NH2 ARG A 25 9.886 17.010 -14.747 1.00 0.00 N ATOM 0 H ARG A 25 10.502 12.244 -7.455 1.00 0.00 H new ATOM 0 HA ARG A 25 8.051 13.066 -8.803 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.167 14.437 -8.831 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.952 13.165 -9.747 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.280 13.461 -11.585 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.501 14.736 -10.669 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.509 16.154 -10.839 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.403 14.860 -11.612 1.00 0.00 H new ATOM 0 HE ARG A 25 9.111 15.236 -13.212 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.795 17.330 -12.177 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.769 18.262 -13.677 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.106 16.453 -15.095 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.261 17.772 -15.312 1.00 0.00 H new ATOM 397 N MET A 26 9.608 10.278 -9.590 1.00 0.00 N ATOM 398 CA MET A 26 9.611 9.059 -10.432 1.00 0.00 C ATOM 399 C MET A 26 8.354 8.202 -10.188 1.00 0.00 C ATOM 400 O MET A 26 7.551 7.988 -11.104 1.00 0.00 O ATOM 401 CB MET A 26 10.899 8.233 -10.146 1.00 0.00 C ATOM 402 CG MET A 26 11.029 6.920 -10.929 1.00 0.00 C ATOM 403 SD MET A 26 12.633 6.127 -10.678 1.00 0.00 S ATOM 404 CE MET A 26 12.461 4.658 -11.691 1.00 0.00 C ATOM 0 H MET A 26 10.234 10.222 -8.787 1.00 0.00 H new ATOM 0 HA MET A 26 9.600 9.363 -11.479 1.00 0.00 H new ATOM 0 HB2 MET A 26 11.766 8.856 -10.368 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.935 8.005 -9.081 1.00 0.00 H new ATOM 0 HG2 MET A 26 10.237 6.237 -10.623 1.00 0.00 H new ATOM 0 HG3 MET A 26 10.886 7.118 -11.991 1.00 0.00 H new ATOM 0 HE1 MET A 26 13.376 4.068 -11.635 1.00 0.00 H new ATOM 0 HE2 MET A 26 11.623 4.063 -11.329 1.00 0.00 H new ATOM 0 HE3 MET A 26 12.280 4.949 -12.726 1.00 0.00 H new ATOM 414 N VAL A 27 8.188 7.712 -8.944 1.00 0.00 N ATOM 415 CA VAL A 27 7.010 6.912 -8.548 1.00 0.00 C ATOM 416 C VAL A 27 5.850 7.811 -8.088 1.00 0.00 C ATOM 417 O VAL A 27 4.679 7.502 -8.341 1.00 0.00 O ATOM 418 CB VAL A 27 7.355 5.853 -7.430 1.00 0.00 C ATOM 419 CG1 VAL A 27 8.336 4.800 -7.974 1.00 0.00 C ATOM 420 CG2 VAL A 27 7.921 6.511 -6.142 1.00 0.00 C ATOM 0 H VAL A 27 8.860 7.857 -8.190 1.00 0.00 H new ATOM 0 HA VAL A 27 6.696 6.365 -9.437 1.00 0.00 H new ATOM 0 HB VAL A 27 6.421 5.364 -7.153 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.564 4.077 -7.191 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.884 4.286 -8.823 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.255 5.290 -8.294 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.142 5.738 -5.405 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.835 7.055 -6.382 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.184 7.203 -5.733 1.00 0.00 H new ATOM 430 N GLY A 28 6.194 8.911 -7.399 1.00 0.00 N ATOM 431 CA GLY A 28 5.203 9.809 -6.813 1.00 0.00 C ATOM 432 C GLY A 28 4.618 10.794 -7.820 1.00 0.00 C ATOM 433 O GLY A 28 3.398 10.988 -7.856 1.00 0.00 O ATOM 0 H GLY A 28 7.160 9.196 -7.237 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.396 9.217 -6.381 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.663 10.364 -5.996 1.00 0.00 H new ATOM 437 N SER A 29 5.513 11.400 -8.640 1.00 0.00 N ATOM 438 CA SER A 29 5.181 12.456 -9.632 1.00 0.00 C ATOM 439 C SER A 29 4.344 13.608 -9.027 1.00 0.00 C ATOM 440 O SER A 29 3.524 14.222 -9.725 1.00 0.00 O ATOM 441 CB SER A 29 4.530 11.848 -10.919 1.00 0.00 C ATOM 442 OG SER A 29 3.367 11.084 -10.643 1.00 0.00 O ATOM 0 H SER A 29 6.505 11.164 -8.631 1.00 0.00 H new ATOM 0 HA SER A 29 6.124 12.911 -9.935 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.274 12.655 -11.606 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.260 11.218 -11.426 1.00 0.00 H new ATOM 0 HG SER A 29 3.178 11.111 -9.682 1.00 0.00 H new ATOM 448 N LYS A 30 4.567 13.916 -7.725 1.00 0.00 N ATOM 449 CA LYS A 30 3.784 14.951 -7.021 1.00 0.00 C ATOM 450 C LYS A 30 4.617 15.645 -5.913 1.00 0.00 C ATOM 451 O LYS A 30 5.081 16.777 -6.100 1.00 0.00 O ATOM 452 CB LYS A 30 2.477 14.335 -6.444 1.00 0.00 C ATOM 453 CG LYS A 30 1.525 15.351 -5.772 1.00 0.00 C ATOM 454 CD LYS A 30 0.249 14.692 -5.202 1.00 0.00 C ATOM 455 CE LYS A 30 -0.696 15.713 -4.542 1.00 0.00 C ATOM 456 NZ LYS A 30 -0.040 16.451 -3.433 1.00 0.00 N ATOM 0 H LYS A 30 5.277 13.464 -7.149 1.00 0.00 H new ATOM 0 HA LYS A 30 3.514 15.721 -7.743 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.941 13.834 -7.250 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.743 13.570 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.055 15.861 -4.968 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.241 16.112 -6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.280 14.178 -6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.531 13.936 -4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.043 16.423 -5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.577 15.196 -4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.750 17.013 -2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.402 15.774 -2.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.689 17.084 -3.820 1.00 0.00 H new ATOM 470 N THR A 31 4.826 14.951 -4.776 1.00 0.00 N ATOM 471 CA THR A 31 5.400 15.558 -3.548 1.00 0.00 C ATOM 472 C THR A 31 6.651 14.783 -3.068 1.00 0.00 C ATOM 473 O THR A 31 6.635 13.550 -3.025 1.00 0.00 O ATOM 474 CB THR A 31 4.305 15.593 -2.426 1.00 0.00 C ATOM 475 OG1 THR A 31 3.128 16.269 -2.918 1.00 0.00 O ATOM 476 CG2 THR A 31 4.779 16.294 -1.140 1.00 0.00 C ATOM 0 H THR A 31 4.605 13.960 -4.678 1.00 0.00 H new ATOM 0 HA THR A 31 5.717 16.576 -3.776 1.00 0.00 H new ATOM 0 HB THR A 31 4.085 14.556 -2.172 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.450 16.302 -2.211 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.976 16.285 -0.403 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.646 15.770 -0.738 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.051 17.325 -1.367 1.00 0.00 H new ATOM 484 N VAL A 32 7.717 15.533 -2.700 1.00 0.00 N ATOM 485 CA VAL A 32 9.012 14.966 -2.224 1.00 0.00 C ATOM 486 C VAL A 32 8.849 14.269 -0.849 1.00 0.00 C ATOM 487 O VAL A 32 9.551 13.294 -0.548 1.00 0.00 O ATOM 488 CB VAL A 32 10.151 16.067 -2.168 1.00 0.00 C ATOM 489 CG1 VAL A 32 11.504 15.495 -1.648 1.00 0.00 C ATOM 490 CG2 VAL A 32 10.343 16.731 -3.558 1.00 0.00 C ATOM 0 H VAL A 32 7.708 16.553 -2.723 1.00 0.00 H new ATOM 0 HA VAL A 32 9.319 14.213 -2.950 1.00 0.00 H new ATOM 0 HB VAL A 32 9.824 16.824 -1.455 1.00 0.00 H new ATOM 0 HG11 VAL A 32 12.251 16.289 -1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 32 11.369 15.099 -0.641 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.840 14.697 -2.310 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.129 17.483 -3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 32 10.623 15.972 -4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.411 17.205 -3.867 1.00 0.00 H new ATOM 500 N SER A 33 7.875 14.754 -0.052 1.00 0.00 N ATOM 501 CA SER A 33 7.524 14.175 1.266 1.00 0.00 C ATOM 502 C SER A 33 7.077 12.690 1.165 1.00 0.00 C ATOM 503 O SER A 33 7.136 11.962 2.159 1.00 0.00 O ATOM 504 CB SER A 33 6.410 15.023 1.931 1.00 0.00 C ATOM 505 OG SER A 33 6.781 16.393 2.027 1.00 0.00 O ATOM 0 H SER A 33 7.306 15.562 -0.304 1.00 0.00 H new ATOM 0 HA SER A 33 8.424 14.196 1.881 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.490 14.934 1.353 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.200 14.632 2.926 1.00 0.00 H new ATOM 0 HG SER A 33 6.056 16.899 2.449 1.00 0.00 H new ATOM 511 N GLN A 34 6.627 12.255 -0.035 1.00 0.00 N ATOM 512 CA GLN A 34 6.103 10.883 -0.252 1.00 0.00 C ATOM 513 C GLN A 34 7.188 9.820 -0.020 1.00 0.00 C ATOM 514 O GLN A 34 6.980 8.881 0.747 1.00 0.00 O ATOM 515 CB GLN A 34 5.512 10.734 -1.682 1.00 0.00 C ATOM 516 CG GLN A 34 4.892 9.346 -1.984 1.00 0.00 C ATOM 517 CD GLN A 34 4.281 9.221 -3.384 1.00 0.00 C ATOM 518 OE1 GLN A 34 3.778 10.184 -3.953 1.00 0.00 O ATOM 519 NE2 GLN A 34 4.333 8.031 -3.957 1.00 0.00 N ATOM 0 H GLN A 34 6.616 12.837 -0.873 1.00 0.00 H new ATOM 0 HA GLN A 34 5.308 10.723 0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.748 11.498 -1.826 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.300 10.931 -2.409 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.662 8.583 -1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.120 9.136 -1.243 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.757 7.245 -3.463 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.950 7.898 -4.893 1.00 0.00 H new ATOM 528 N CYS A 35 8.347 9.990 -0.684 1.00 0.00 N ATOM 529 CA CYS A 35 9.480 9.039 -0.591 1.00 0.00 C ATOM 530 C CYS A 35 10.062 9.024 0.836 1.00 0.00 C ATOM 531 O CYS A 35 10.481 7.979 1.341 1.00 0.00 O ATOM 532 CB CYS A 35 10.577 9.429 -1.599 1.00 0.00 C ATOM 533 SG CYS A 35 11.288 11.057 -1.275 1.00 0.00 S ATOM 0 H CYS A 35 8.528 10.784 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 35 9.113 8.040 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 35 11.369 8.681 -1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 35 10.159 9.415 -2.606 1.00 0.00 H new ATOM 0 HG CYS A 35 10.343 11.950 -1.267 1.00 0.00 H new ATOM 539 N LYS A 36 10.061 10.213 1.467 1.00 0.00 N ATOM 540 CA LYS A 36 10.500 10.408 2.862 1.00 0.00 C ATOM 541 C LYS A 36 9.676 9.547 3.838 1.00 0.00 C ATOM 542 O LYS A 36 10.221 8.700 4.554 1.00 0.00 O ATOM 543 CB LYS A 36 10.368 11.909 3.239 1.00 0.00 C ATOM 544 CG LYS A 36 11.416 12.846 2.594 1.00 0.00 C ATOM 545 CD LYS A 36 12.851 12.593 3.123 1.00 0.00 C ATOM 546 CE LYS A 36 12.944 12.688 4.659 1.00 0.00 C ATOM 547 NZ LYS A 36 14.328 12.501 5.148 1.00 0.00 N ATOM 0 H LYS A 36 9.752 11.075 1.018 1.00 0.00 H new ATOM 0 HA LYS A 36 11.541 10.096 2.941 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.373 12.252 2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.439 12.002 4.323 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.403 12.710 1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.139 13.882 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.183 11.605 2.803 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.532 13.318 2.676 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.574 13.660 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.297 11.934 5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 14.342 12.573 6.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.674 11.563 4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.942 13.235 4.742 1.00 0.00 H new ATOM 561 N ASN A 37 8.354 9.769 3.830 1.00 0.00 N ATOM 562 CA ASN A 37 7.424 9.103 4.755 1.00 0.00 C ATOM 563 C ASN A 37 7.296 7.604 4.441 1.00 0.00 C ATOM 564 O ASN A 37 7.076 6.804 5.344 1.00 0.00 O ATOM 565 CB ASN A 37 6.031 9.786 4.715 1.00 0.00 C ATOM 566 CG ASN A 37 6.025 11.241 5.218 1.00 0.00 C ATOM 567 OD1 ASN A 37 6.822 11.548 6.237 1.00 0.00 O flip ATOM 568 ND2 ASN A 37 5.275 12.076 4.715 1.00 0.00 N flip ATOM 0 H ASN A 37 7.899 10.414 3.184 1.00 0.00 H new ATOM 0 HA ASN A 37 7.832 9.200 5.761 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.659 9.766 3.691 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.336 9.202 5.318 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.673 11.816 3.934 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.255 13.029 5.079 1.00 0.00 H new ATOM 575 N PHE A 38 7.458 7.235 3.158 1.00 0.00 N ATOM 576 CA PHE A 38 7.425 5.824 2.723 1.00 0.00 C ATOM 577 C PHE A 38 8.665 5.073 3.240 1.00 0.00 C ATOM 578 O PHE A 38 8.558 3.921 3.641 1.00 0.00 O ATOM 579 CB PHE A 38 7.353 5.725 1.171 1.00 0.00 C ATOM 580 CG PHE A 38 7.376 4.300 0.584 1.00 0.00 C ATOM 581 CD1 PHE A 38 6.657 3.254 1.175 1.00 0.00 C ATOM 582 CD2 PHE A 38 8.122 4.006 -0.564 1.00 0.00 C ATOM 583 CE1 PHE A 38 6.688 1.977 0.643 1.00 0.00 C ATOM 584 CE2 PHE A 38 8.142 2.727 -1.095 1.00 0.00 C ATOM 585 CZ PHE A 38 7.431 1.715 -0.487 1.00 0.00 C ATOM 0 H PHE A 38 7.614 7.898 2.399 1.00 0.00 H new ATOM 0 HA PHE A 38 6.531 5.362 3.142 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.441 6.220 0.837 1.00 0.00 H new ATOM 0 HB3 PHE A 38 8.190 6.283 0.752 1.00 0.00 H new ATOM 0 HD1 PHE A 38 6.069 3.447 2.060 1.00 0.00 H new ATOM 0 HD2 PHE A 38 8.691 4.789 -1.043 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.128 1.183 1.115 1.00 0.00 H new ATOM 0 HE2 PHE A 38 8.716 2.522 -1.987 1.00 0.00 H new ATOM 0 HZ PHE A 38 7.456 0.716 -0.897 1.00 0.00 H new ATOM 595 N TYR A 39 9.818 5.761 3.269 1.00 0.00 N ATOM 596 CA TYR A 39 11.129 5.119 3.479 1.00 0.00 C ATOM 597 C TYR A 39 11.224 4.384 4.835 1.00 0.00 C ATOM 598 O TYR A 39 11.689 3.242 4.905 1.00 0.00 O ATOM 599 CB TYR A 39 12.271 6.153 3.362 1.00 0.00 C ATOM 600 CG TYR A 39 13.637 5.488 3.204 1.00 0.00 C ATOM 601 CD1 TYR A 39 13.988 4.903 1.990 1.00 0.00 C ATOM 602 CD2 TYR A 39 14.554 5.413 4.256 1.00 0.00 C ATOM 603 CE1 TYR A 39 15.194 4.258 1.832 1.00 0.00 C ATOM 604 CE2 TYR A 39 15.771 4.772 4.095 1.00 0.00 C ATOM 605 CZ TYR A 39 16.084 4.198 2.883 1.00 0.00 C ATOM 606 OH TYR A 39 17.281 3.530 2.727 1.00 0.00 O ATOM 0 H TYR A 39 9.870 6.773 3.148 1.00 0.00 H new ATOM 0 HA TYR A 39 11.234 4.370 2.694 1.00 0.00 H new ATOM 0 HB2 TYR A 39 12.084 6.803 2.507 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.278 6.787 4.249 1.00 0.00 H new ATOM 0 HD1 TYR A 39 13.302 4.956 1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.310 5.861 5.208 1.00 0.00 H new ATOM 0 HE1 TYR A 39 15.442 3.800 0.886 1.00 0.00 H new ATOM 0 HE2 TYR A 39 16.471 4.723 4.916 1.00 0.00 H new ATOM 0 HH TYR A 39 17.795 3.581 3.560 1.00 0.00 H new ATOM 616 N PHE A 40 10.731 5.040 5.895 1.00 0.00 N ATOM 617 CA PHE A 40 10.842 4.539 7.286 1.00 0.00 C ATOM 618 C PHE A 40 9.772 3.468 7.601 1.00 0.00 C ATOM 619 O PHE A 40 9.631 3.046 8.752 1.00 0.00 O ATOM 620 CB PHE A 40 10.777 5.729 8.276 1.00 0.00 C ATOM 621 CG PHE A 40 11.937 6.715 8.105 1.00 0.00 C ATOM 622 CD1 PHE A 40 11.903 7.699 7.115 1.00 0.00 C ATOM 623 CD2 PHE A 40 13.070 6.635 8.915 1.00 0.00 C ATOM 624 CE1 PHE A 40 12.957 8.580 6.953 1.00 0.00 C ATOM 625 CE2 PHE A 40 14.123 7.517 8.749 1.00 0.00 C ATOM 626 CZ PHE A 40 14.067 8.484 7.768 1.00 0.00 C ATOM 0 H PHE A 40 10.243 5.933 5.820 1.00 0.00 H new ATOM 0 HA PHE A 40 11.807 4.046 7.400 1.00 0.00 H new ATOM 0 HB2 PHE A 40 9.834 6.258 8.138 1.00 0.00 H new ATOM 0 HB3 PHE A 40 10.781 5.346 9.296 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.042 7.773 6.467 1.00 0.00 H new ATOM 0 HD2 PHE A 40 13.126 5.876 9.681 1.00 0.00 H new ATOM 0 HE1 PHE A 40 12.912 9.342 6.189 1.00 0.00 H new ATOM 0 HE2 PHE A 40 14.990 7.448 9.389 1.00 0.00 H new ATOM 0 HZ PHE A 40 14.893 9.168 7.637 1.00 0.00 H new ATOM 770 N LEU A 48 16.526 -2.099 1.465 1.00 0.00 N ATOM 771 CA LEU A 48 16.752 -1.225 0.298 1.00 0.00 C ATOM 772 C LEU A 48 18.198 -0.659 0.318 1.00 0.00 C ATOM 773 O LEU A 48 18.785 -0.399 -0.733 1.00 0.00 O ATOM 774 CB LEU A 48 15.640 -0.121 0.330 1.00 0.00 C ATOM 775 CG LEU A 48 15.533 0.895 -0.854 1.00 0.00 C ATOM 776 CD1 LEU A 48 16.565 2.032 -0.749 1.00 0.00 C ATOM 777 CD2 LEU A 48 15.611 0.183 -2.222 1.00 0.00 C ATOM 0 HA LEU A 48 16.674 -1.769 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.679 -0.627 0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 48 15.778 0.456 1.245 1.00 0.00 H new ATOM 0 HG LEU A 48 14.549 1.359 -0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 48 16.448 2.709 -1.595 1.00 0.00 H new ATOM 0 HD12 LEU A 48 16.408 2.581 0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 48 17.571 1.612 -0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.533 0.920 -3.021 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.562 -0.343 -2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 48 14.793 -0.532 -2.307 1.00 0.00 H new ATOM 789 N ASP A 49 18.766 -0.512 1.534 1.00 0.00 N ATOM 790 CA ASP A 49 20.132 0.031 1.746 1.00 0.00 C ATOM 791 C ASP A 49 21.207 -0.843 1.073 1.00 0.00 C ATOM 792 O ASP A 49 22.205 -0.323 0.554 1.00 0.00 O ATOM 793 CB ASP A 49 20.423 0.167 3.262 1.00 0.00 C ATOM 794 CG ASP A 49 21.860 0.635 3.574 1.00 0.00 C ATOM 795 OD1 ASP A 49 22.203 1.800 3.261 1.00 0.00 O ATOM 796 OD2 ASP A 49 22.662 -0.155 4.120 1.00 0.00 O ATOM 0 H ASP A 49 18.292 -0.766 2.401 1.00 0.00 H new ATOM 0 HA ASP A 49 20.172 1.016 1.281 1.00 0.00 H new ATOM 0 HB2 ASP A 49 19.717 0.874 3.697 1.00 0.00 H new ATOM 0 HB3 ASP A 49 20.250 -0.795 3.745 1.00 0.00 H new ATOM 801 N GLU A 50 20.977 -2.167 1.085 1.00 0.00 N ATOM 802 CA GLU A 50 21.880 -3.148 0.457 1.00 0.00 C ATOM 803 C GLU A 50 21.914 -2.944 -1.070 1.00 0.00 C ATOM 804 O GLU A 50 22.959 -3.045 -1.688 1.00 0.00 O ATOM 805 CB GLU A 50 21.454 -4.605 0.802 1.00 0.00 C ATOM 806 CG GLU A 50 22.373 -5.708 0.218 1.00 0.00 C ATOM 807 CD GLU A 50 23.846 -5.582 0.660 1.00 0.00 C ATOM 808 OE1 GLU A 50 24.193 -6.073 1.757 1.00 0.00 O ATOM 809 OE2 GLU A 50 24.659 -4.983 -0.074 1.00 0.00 O ATOM 0 H GLU A 50 20.161 -2.587 1.530 1.00 0.00 H new ATOM 0 HA GLU A 50 22.882 -2.988 0.855 1.00 0.00 H new ATOM 0 HB2 GLU A 50 21.425 -4.713 1.886 1.00 0.00 H new ATOM 0 HB3 GLU A 50 20.439 -4.767 0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 50 21.993 -6.684 0.521 1.00 0.00 H new ATOM 0 HG3 GLU A 50 22.324 -5.671 -0.870 1.00 0.00 H new ATOM 816 N ILE A 51 20.757 -2.613 -1.642 1.00 0.00 N ATOM 817 CA ILE A 51 20.593 -2.381 -3.095 1.00 0.00 C ATOM 818 C ILE A 51 21.399 -1.135 -3.543 1.00 0.00 C ATOM 819 O ILE A 51 21.988 -1.108 -4.632 1.00 0.00 O ATOM 820 CB ILE A 51 19.064 -2.218 -3.420 1.00 0.00 C ATOM 821 CG1 ILE A 51 18.276 -3.460 -2.876 1.00 0.00 C ATOM 822 CG2 ILE A 51 18.805 -1.997 -4.934 1.00 0.00 C ATOM 823 CD1 ILE A 51 16.760 -3.357 -2.940 1.00 0.00 C ATOM 0 H ILE A 51 19.893 -2.495 -1.113 1.00 0.00 H new ATOM 0 HA ILE A 51 20.983 -3.236 -3.648 1.00 0.00 H new ATOM 0 HB ILE A 51 18.703 -1.321 -2.917 1.00 0.00 H new ATOM 0 HG12 ILE A 51 18.586 -4.340 -3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 51 18.567 -3.627 -1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 51 17.734 -1.890 -5.108 1.00 0.00 H new ATOM 0 HG22 ILE A 51 19.318 -1.093 -5.263 1.00 0.00 H new ATOM 0 HG23 ILE A 51 19.180 -2.852 -5.496 1.00 0.00 H new ATOM 0 HD11 ILE A 51 16.316 -4.268 -2.539 1.00 0.00 H new ATOM 0 HD12 ILE A 51 16.428 -2.502 -2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 51 16.448 -3.227 -3.976 1.00 0.00 H new ATOM 835 N LEU A 52 21.429 -0.125 -2.663 1.00 0.00 N ATOM 836 CA LEU A 52 22.248 1.098 -2.841 1.00 0.00 C ATOM 837 C LEU A 52 23.746 0.773 -2.733 1.00 0.00 C ATOM 838 O LEU A 52 24.558 1.261 -3.533 1.00 0.00 O ATOM 839 CB LEU A 52 21.847 2.172 -1.780 1.00 0.00 C ATOM 840 CG LEU A 52 20.724 3.156 -2.185 1.00 0.00 C ATOM 841 CD1 LEU A 52 21.231 4.164 -3.229 1.00 0.00 C ATOM 842 CD2 LEU A 52 19.478 2.404 -2.677 1.00 0.00 C ATOM 0 H LEU A 52 20.885 -0.126 -1.800 1.00 0.00 H new ATOM 0 HA LEU A 52 22.058 1.498 -3.837 1.00 0.00 H new ATOM 0 HB2 LEU A 52 21.537 1.655 -0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 52 22.735 2.752 -1.529 1.00 0.00 H new ATOM 0 HG LEU A 52 20.430 3.720 -1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 52 20.424 4.846 -3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 52 22.062 4.733 -2.812 1.00 0.00 H new ATOM 0 HD13 LEU A 52 21.567 3.630 -4.118 1.00 0.00 H new ATOM 0 HD21 LEU A 52 18.706 3.122 -2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 52 19.738 1.797 -3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 52 19.105 1.759 -1.882 1.00 0.00 H new ATOM 854 N GLN A 53 24.087 -0.060 -1.733 1.00 0.00 N ATOM 855 CA GLN A 53 25.472 -0.479 -1.460 1.00 0.00 C ATOM 856 C GLN A 53 26.027 -1.261 -2.662 1.00 0.00 C ATOM 857 O GLN A 53 27.157 -1.017 -3.095 1.00 0.00 O ATOM 858 CB GLN A 53 25.529 -1.332 -0.161 1.00 0.00 C ATOM 859 CG GLN A 53 26.930 -1.862 0.225 1.00 0.00 C ATOM 860 CD GLN A 53 27.972 -0.757 0.455 1.00 0.00 C ATOM 861 OE1 GLN A 53 28.121 -0.248 1.564 1.00 0.00 O ATOM 862 NE2 GLN A 53 28.699 -0.386 -0.592 1.00 0.00 N ATOM 0 H GLN A 53 23.406 -0.463 -1.089 1.00 0.00 H new ATOM 0 HA GLN A 53 26.093 0.404 -1.309 1.00 0.00 H new ATOM 0 HB2 GLN A 53 25.146 -0.732 0.664 1.00 0.00 H new ATOM 0 HB3 GLN A 53 24.857 -2.182 -0.275 1.00 0.00 H new ATOM 0 HG2 GLN A 53 26.844 -2.461 1.132 1.00 0.00 H new ATOM 0 HG3 GLN A 53 27.286 -2.526 -0.563 1.00 0.00 H new ATOM 0 HE21 GLN A 53 28.550 -0.829 -1.499 1.00 0.00 H new ATOM 0 HE22 GLN A 53 29.406 0.342 -0.490 1.00 0.00 H new ATOM 871 N GLN A 54 25.183 -2.147 -3.223 1.00 0.00 N ATOM 872 CA GLN A 54 25.527 -2.988 -4.380 1.00 0.00 C ATOM 873 C GLN A 54 25.810 -2.122 -5.610 1.00 0.00 C ATOM 874 O GLN A 54 26.893 -2.200 -6.158 1.00 0.00 O ATOM 875 CB GLN A 54 24.410 -4.027 -4.679 1.00 0.00 C ATOM 876 CG GLN A 54 24.308 -5.157 -3.634 1.00 0.00 C ATOM 877 CD GLN A 54 25.565 -6.040 -3.539 1.00 0.00 C ATOM 878 OE1 GLN A 54 26.281 -6.240 -4.524 1.00 0.00 O ATOM 879 NE2 GLN A 54 25.838 -6.577 -2.355 1.00 0.00 N ATOM 0 H GLN A 54 24.234 -2.299 -2.881 1.00 0.00 H new ATOM 0 HA GLN A 54 26.433 -3.542 -4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 54 23.452 -3.510 -4.734 1.00 0.00 H new ATOM 0 HB3 GLN A 54 24.591 -4.468 -5.659 1.00 0.00 H new ATOM 0 HG2 GLN A 54 24.112 -4.717 -2.656 1.00 0.00 H new ATOM 0 HG3 GLN A 54 23.452 -5.787 -3.878 1.00 0.00 H new ATOM 0 HE21 GLN A 54 25.227 -6.394 -1.559 1.00 0.00 H new ATOM 0 HE22 GLN A 54 26.658 -7.173 -2.242 1.00 0.00 H new ATOM 888 N HIS A 55 24.855 -1.245 -5.981 1.00 0.00 N ATOM 889 CA HIS A 55 24.992 -0.343 -7.158 1.00 0.00 C ATOM 890 C HIS A 55 26.277 0.511 -7.072 1.00 0.00 C ATOM 891 O HIS A 55 26.970 0.705 -8.073 1.00 0.00 O ATOM 892 CB HIS A 55 23.747 0.573 -7.277 1.00 0.00 C ATOM 893 CG HIS A 55 23.799 1.544 -8.441 1.00 0.00 C ATOM 894 ND1 HIS A 55 23.460 1.191 -9.727 1.00 0.00 N ATOM 895 CD2 HIS A 55 24.113 2.869 -8.494 1.00 0.00 C ATOM 896 CE1 HIS A 55 23.560 2.242 -10.516 1.00 0.00 C ATOM 897 NE2 HIS A 55 23.950 3.276 -9.799 1.00 0.00 N ATOM 0 H HIS A 55 23.972 -1.137 -5.482 1.00 0.00 H new ATOM 0 HA HIS A 55 25.066 -0.966 -8.049 1.00 0.00 H new ATOM 0 HB2 HIS A 55 22.859 -0.051 -7.378 1.00 0.00 H new ATOM 0 HB3 HIS A 55 23.636 1.138 -6.352 1.00 0.00 H new ATOM 0 HD2 HIS A 55 24.431 3.485 -7.666 1.00 0.00 H new ATOM 0 HE1 HIS A 55 23.356 2.254 -11.576 1.00 0.00 H new ATOM 0 HE2 HIS A 55 24.105 4.220 -10.152 1.00 0.00 H new ATOM 906 N LYS A 56 26.580 0.978 -5.852 1.00 0.00 N ATOM 907 CA LYS A 56 27.771 1.796 -5.569 1.00 0.00 C ATOM 908 C LYS A 56 29.070 1.016 -5.861 1.00 0.00 C ATOM 909 O LYS A 56 29.922 1.475 -6.640 1.00 0.00 O ATOM 910 CB LYS A 56 27.743 2.262 -4.090 1.00 0.00 C ATOM 911 CG LYS A 56 28.999 3.043 -3.629 1.00 0.00 C ATOM 912 CD LYS A 56 28.929 3.479 -2.148 1.00 0.00 C ATOM 913 CE LYS A 56 27.781 4.462 -1.866 1.00 0.00 C ATOM 914 NZ LYS A 56 27.806 4.956 -0.469 1.00 0.00 N ATOM 0 H LYS A 56 26.004 0.799 -5.030 1.00 0.00 H new ATOM 0 HA LYS A 56 27.754 2.667 -6.224 1.00 0.00 H new ATOM 0 HB2 LYS A 56 26.866 2.891 -3.939 1.00 0.00 H new ATOM 0 HB3 LYS A 56 27.622 1.387 -3.451 1.00 0.00 H new ATOM 0 HG2 LYS A 56 29.882 2.421 -3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 56 29.122 3.926 -4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 56 28.807 2.596 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 56 29.874 3.942 -1.866 1.00 0.00 H new ATOM 0 HE2 LYS A 56 27.850 5.307 -2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 56 26.827 3.971 -2.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 27.016 5.616 -0.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 27.714 4.153 0.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 28.705 5.447 -0.290 1.00 0.00 H new ATOM 928 N LEU A 57 29.189 -0.180 -5.250 1.00 0.00 N ATOM 929 CA LEU A 57 30.412 -0.996 -5.329 1.00 0.00 C ATOM 930 C LEU A 57 30.577 -1.637 -6.714 1.00 0.00 C ATOM 931 O LEU A 57 31.689 -1.858 -7.148 1.00 0.00 O ATOM 932 CB LEU A 57 30.472 -2.049 -4.166 1.00 0.00 C ATOM 933 CG LEU A 57 29.334 -3.135 -4.058 1.00 0.00 C ATOM 934 CD1 LEU A 57 29.532 -4.323 -5.027 1.00 0.00 C ATOM 935 CD2 LEU A 57 29.182 -3.643 -2.603 1.00 0.00 C ATOM 0 H LEU A 57 28.446 -0.602 -4.693 1.00 0.00 H new ATOM 0 HA LEU A 57 31.265 -0.331 -5.195 1.00 0.00 H new ATOM 0 HB2 LEU A 57 31.423 -2.576 -4.248 1.00 0.00 H new ATOM 0 HB3 LEU A 57 30.492 -1.499 -3.225 1.00 0.00 H new ATOM 0 HG LEU A 57 28.413 -2.635 -4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 57 28.715 -5.034 -4.902 1.00 0.00 H new ATOM 0 HD12 LEU A 57 29.541 -3.957 -6.054 1.00 0.00 H new ATOM 0 HD13 LEU A 57 30.479 -4.816 -4.809 1.00 0.00 H new ATOM 0 HD21 LEU A 57 28.390 -4.391 -2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 57 30.120 -4.089 -2.273 1.00 0.00 H new ATOM 0 HD23 LEU A 57 28.928 -2.808 -1.951 1.00 0.00 H new ATOM 947 N LYS A 58 29.449 -1.893 -7.407 1.00 0.00 N ATOM 948 CA LYS A 58 29.435 -2.577 -8.719 1.00 0.00 C ATOM 949 C LYS A 58 30.078 -1.701 -9.810 1.00 0.00 C ATOM 950 O LYS A 58 31.042 -2.121 -10.452 1.00 0.00 O ATOM 951 CB LYS A 58 27.982 -2.986 -9.110 1.00 0.00 C ATOM 952 CG LYS A 58 27.450 -4.246 -8.390 1.00 0.00 C ATOM 953 CD LYS A 58 25.943 -4.507 -8.643 1.00 0.00 C ATOM 954 CE LYS A 58 25.606 -4.725 -10.129 1.00 0.00 C ATOM 955 NZ LYS A 58 26.342 -5.878 -10.706 1.00 0.00 N ATOM 0 H LYS A 58 28.521 -1.632 -7.074 1.00 0.00 H new ATOM 0 HA LYS A 58 30.031 -3.485 -8.633 1.00 0.00 H new ATOM 0 HB2 LYS A 58 27.314 -2.152 -8.895 1.00 0.00 H new ATOM 0 HB3 LYS A 58 27.944 -3.156 -10.186 1.00 0.00 H new ATOM 0 HG2 LYS A 58 28.022 -5.113 -8.720 1.00 0.00 H new ATOM 0 HG3 LYS A 58 27.619 -4.142 -7.318 1.00 0.00 H new ATOM 0 HD2 LYS A 58 25.632 -5.383 -8.074 1.00 0.00 H new ATOM 0 HD3 LYS A 58 25.366 -3.662 -8.267 1.00 0.00 H new ATOM 0 HE2 LYS A 58 24.534 -4.889 -10.237 1.00 0.00 H new ATOM 0 HE3 LYS A 58 25.848 -3.823 -10.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 26.035 -6.030 -11.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 27.363 -5.681 -10.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 26.145 -6.731 -10.145 1.00 0.00 H new ATOM 969 N MET A 59 29.556 -0.468 -9.975 1.00 0.00 N ATOM 970 CA MET A 59 30.063 0.500 -10.977 1.00 0.00 C ATOM 971 C MET A 59 31.541 0.883 -10.716 1.00 0.00 C ATOM 972 O MET A 59 32.272 1.210 -11.655 1.00 0.00 O ATOM 973 CB MET A 59 29.172 1.776 -11.014 1.00 0.00 C ATOM 974 CG MET A 59 27.805 1.622 -11.723 1.00 0.00 C ATOM 975 SD MET A 59 26.699 0.389 -10.977 1.00 0.00 S ATOM 976 CE MET A 59 26.935 -1.049 -12.029 1.00 0.00 C ATOM 0 H MET A 59 28.775 -0.114 -9.422 1.00 0.00 H new ATOM 0 HA MET A 59 30.016 0.009 -11.949 1.00 0.00 H new ATOM 0 HB2 MET A 59 28.994 2.102 -9.989 1.00 0.00 H new ATOM 0 HB3 MET A 59 29.729 2.571 -11.509 1.00 0.00 H new ATOM 0 HG2 MET A 59 27.301 2.588 -11.725 1.00 0.00 H new ATOM 0 HG3 MET A 59 27.979 1.351 -12.764 1.00 0.00 H new ATOM 0 HE1 MET A 59 26.145 -1.775 -11.836 1.00 0.00 H new ATOM 0 HE2 MET A 59 26.900 -0.744 -13.075 1.00 0.00 H new ATOM 0 HE3 MET A 59 27.903 -1.501 -11.815 1.00 0.00 H new ATOM 986 N GLU A 60 31.967 0.821 -9.442 1.00 0.00 N ATOM 987 CA GLU A 60 33.340 1.191 -9.037 1.00 0.00 C ATOM 988 C GLU A 60 34.335 0.033 -9.272 1.00 0.00 C ATOM 989 O GLU A 60 35.421 0.248 -9.830 1.00 0.00 O ATOM 990 CB GLU A 60 33.366 1.619 -7.546 1.00 0.00 C ATOM 991 CG GLU A 60 34.734 2.144 -7.053 1.00 0.00 C ATOM 992 CD GLU A 60 34.735 2.541 -5.567 1.00 0.00 C ATOM 993 OE1 GLU A 60 34.414 3.711 -5.245 1.00 0.00 O ATOM 994 OE2 GLU A 60 35.043 1.684 -4.712 1.00 0.00 O ATOM 0 H GLU A 60 31.377 0.516 -8.668 1.00 0.00 H new ATOM 0 HA GLU A 60 33.651 2.031 -9.658 1.00 0.00 H new ATOM 0 HB2 GLU A 60 32.616 2.395 -7.391 1.00 0.00 H new ATOM 0 HB3 GLU A 60 33.075 0.767 -6.931 1.00 0.00 H new ATOM 0 HG2 GLU A 60 35.490 1.376 -7.217 1.00 0.00 H new ATOM 0 HG3 GLU A 60 35.021 3.008 -7.653 1.00 0.00 H new ATOM 1001 N LYS A 61 33.957 -1.195 -8.847 1.00 0.00 N ATOM 1002 CA LYS A 61 34.853 -2.376 -8.889 1.00 0.00 C ATOM 1003 C LYS A 61 35.117 -2.796 -10.342 1.00 0.00 C ATOM 1004 O LYS A 61 36.245 -3.178 -10.686 1.00 0.00 O ATOM 1005 CB LYS A 61 34.267 -3.576 -8.076 1.00 0.00 C ATOM 1006 CG LYS A 61 33.019 -4.240 -8.711 1.00 0.00 C ATOM 1007 CD LYS A 61 32.441 -5.410 -7.893 1.00 0.00 C ATOM 1008 CE LYS A 61 31.233 -6.058 -8.594 1.00 0.00 C ATOM 1009 NZ LYS A 61 30.709 -7.226 -7.852 1.00 0.00 N ATOM 0 H LYS A 61 33.031 -1.395 -8.468 1.00 0.00 H new ATOM 0 HA LYS A 61 35.796 -2.090 -8.424 1.00 0.00 H new ATOM 0 HB2 LYS A 61 35.044 -4.332 -7.959 1.00 0.00 H new ATOM 0 HB3 LYS A 61 34.007 -3.228 -7.076 1.00 0.00 H new ATOM 0 HG2 LYS A 61 32.245 -3.484 -8.839 1.00 0.00 H new ATOM 0 HG3 LYS A 61 33.280 -4.601 -9.706 1.00 0.00 H new ATOM 0 HD2 LYS A 61 33.215 -6.161 -7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 61 32.140 -5.051 -6.909 1.00 0.00 H new ATOM 0 HE2 LYS A 61 30.441 -5.317 -8.706 1.00 0.00 H new ATOM 0 HE3 LYS A 61 31.523 -6.369 -9.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 29.897 -7.627 -8.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 31.454 -7.946 -7.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 30.406 -6.927 -6.903 1.00 0.00 H new ATOM 1023 N GLU A 62 34.070 -2.690 -11.195 1.00 0.00 N ATOM 1024 CA GLU A 62 34.173 -3.041 -12.616 1.00 0.00 C ATOM 1025 C GLU A 62 35.021 -1.994 -13.339 1.00 0.00 C ATOM 1026 O GLU A 62 35.788 -2.344 -14.228 1.00 0.00 O ATOM 1027 CB GLU A 62 32.783 -3.178 -13.289 1.00 0.00 C ATOM 1028 CG GLU A 62 31.999 -1.864 -13.463 1.00 0.00 C ATOM 1029 CD GLU A 62 30.722 -2.033 -14.285 1.00 0.00 C ATOM 1030 OE1 GLU A 62 30.794 -1.912 -15.527 1.00 0.00 O ATOM 1031 OE2 GLU A 62 29.649 -2.308 -13.705 1.00 0.00 O ATOM 0 H GLU A 62 33.146 -2.362 -10.914 1.00 0.00 H new ATOM 0 HA GLU A 62 34.654 -4.016 -12.688 1.00 0.00 H new ATOM 0 HB2 GLU A 62 32.917 -3.634 -14.270 1.00 0.00 H new ATOM 0 HB3 GLU A 62 32.179 -3.866 -12.698 1.00 0.00 H new ATOM 0 HG2 GLU A 62 31.742 -1.468 -12.480 1.00 0.00 H new ATOM 0 HG3 GLU A 62 32.640 -1.126 -13.946 1.00 0.00 H new ATOM 1038 N ARG A 63 34.880 -0.713 -12.911 1.00 0.00 N ATOM 1039 CA ARG A 63 35.661 0.414 -13.452 1.00 0.00 C ATOM 1040 C ARG A 63 37.150 0.156 -13.222 1.00 0.00 C ATOM 1041 O ARG A 63 37.955 0.300 -14.131 1.00 0.00 O ATOM 1042 CB ARG A 63 35.261 1.756 -12.788 1.00 0.00 C ATOM 1043 CG ARG A 63 36.010 2.998 -13.342 1.00 0.00 C ATOM 1044 CD ARG A 63 35.909 4.217 -12.410 1.00 0.00 C ATOM 1045 NE ARG A 63 36.559 3.950 -11.108 1.00 0.00 N ATOM 1046 CZ ARG A 63 36.122 4.352 -9.908 1.00 0.00 C ATOM 1047 NH1 ARG A 63 34.977 5.014 -9.782 1.00 0.00 N ATOM 1048 NH2 ARG A 63 36.833 4.065 -8.832 1.00 0.00 N ATOM 0 H ARG A 63 34.221 -0.440 -12.182 1.00 0.00 H new ATOM 0 HA ARG A 63 35.451 0.490 -14.519 1.00 0.00 H new ATOM 0 HB2 ARG A 63 34.189 1.906 -12.918 1.00 0.00 H new ATOM 0 HB3 ARG A 63 35.445 1.685 -11.716 1.00 0.00 H new ATOM 0 HG2 ARG A 63 37.060 2.747 -13.492 1.00 0.00 H new ATOM 0 HG3 ARG A 63 35.602 3.258 -14.319 1.00 0.00 H new ATOM 0 HD2 ARG A 63 36.378 5.080 -12.883 1.00 0.00 H new ATOM 0 HD3 ARG A 63 34.861 4.471 -12.251 1.00 0.00 H new ATOM 0 HE ARG A 63 37.423 3.408 -11.126 1.00 0.00 H new ATOM 0 HH11 ARG A 63 34.416 5.224 -10.607 1.00 0.00 H new ATOM 0 HH12 ARG A 63 34.659 5.313 -8.860 1.00 0.00 H new ATOM 0 HH21 ARG A 63 37.705 3.543 -8.921 1.00 0.00 H new ATOM 0 HH22 ARG A 63 36.510 4.366 -7.912 1.00 0.00 H new ATOM 1062 N ASN A 64 37.478 -0.279 -11.995 1.00 0.00 N ATOM 1063 CA ASN A 64 38.857 -0.605 -11.606 1.00 0.00 C ATOM 1064 C ASN A 64 39.410 -1.724 -12.507 1.00 0.00 C ATOM 1065 O ASN A 64 40.470 -1.569 -13.108 1.00 0.00 O ATOM 1066 CB ASN A 64 38.919 -1.014 -10.112 1.00 0.00 C ATOM 1067 CG ASN A 64 40.348 -1.239 -9.606 1.00 0.00 C ATOM 1068 OD1 ASN A 64 40.874 -2.349 -9.655 1.00 0.00 O ATOM 1069 ND2 ASN A 64 40.984 -0.179 -9.117 1.00 0.00 N ATOM 0 H ASN A 64 36.797 -0.414 -11.248 1.00 0.00 H new ATOM 0 HA ASN A 64 39.478 0.281 -11.737 1.00 0.00 H new ATOM 0 HB2 ASN A 64 38.445 -0.239 -9.510 1.00 0.00 H new ATOM 0 HB3 ASN A 64 38.341 -1.927 -9.968 1.00 0.00 H new ATOM 0 HD21 ASN A 64 41.938 -0.273 -8.768 1.00 0.00 H new ATOM 0 HD22 ASN A 64 40.518 0.728 -9.091 1.00 0.00 H new