USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 633 hydrogens (5 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 44 ASN :FLIP amide:sc= -0.651 X(o=-2.9,f=-2.5) USER MOD Set 1.2: A 45 ASN : amide:sc= -1.81 X(o=-2.5,f=-2.9) USER MOD Set 2.1: A 3 ASN :FLIP amide:sc= 0.251 F(o=-3.6,f=0.84) USER MOD Set 2.2: A 72 TYR OH : rot 156:sc= 0.585 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0159 USER MOD Single : A 22 LYS NZ :NH3+ -161:sc=-0.00707 (180deg=-0.186) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=-0.021) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -164:sc= -0.136 (180deg=-0.514) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 147:sc= -0.0584 (180deg=-0.512) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.262) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.277 F(o=-1.9,f=-0.28) USER MOD Single : A 54 TYR OH : rot -25:sc= 0.212 USER MOD Single : A 56 LYS NZ :NH3+ -164:sc= -1.03 (180deg=-1.81) USER MOD Single : A 57 LYS NZ :NH3+ -154:sc= -0.114 (180deg=-0.59) USER MOD Single : A 60 LYS NZ :NH3+ -168:sc=-0.00953 (180deg=-0.168) USER MOD Single : A 62 LYS NZ :NH3+ -135:sc= -1.74 (180deg=-4.43!) USER MOD Single : A 64 LYS NZ :NH3+ 170:sc= -1.17 (180deg=-1.45) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -162:sc= 1.05 (180deg=0.798) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0988) USER MOD Single : A 82 BME O1 : rot 15:sc= 0.199 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 3 -0.599 -13.200 1.110 1.00 0.00 N ATOM 2 CA ASN A 3 -0.385 -13.175 -0.365 1.00 0.00 C ATOM 3 C ASN A 3 -0.400 -11.730 -0.869 1.00 0.00 C ATOM 4 O ASN A 3 -1.385 -11.048 -0.672 1.00 0.00 O ATOM 5 CB ASN A 3 -1.518 -13.992 -1.028 1.00 0.00 C ATOM 6 CG ASN A 3 -1.490 -13.948 -2.571 1.00 0.00 C ATOM 7 OD1 ASN A 3 -0.456 -13.468 -3.207 1.00 0.00 O flip ATOM 8 ND2 ASN A 3 -2.431 -14.365 -3.217 1.00 0.00 N flip ATOM 0 HA ASN A 3 0.582 -13.610 -0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.446 -15.029 -0.701 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.479 -13.614 -0.679 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.249 -14.744 -2.740 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.403 -14.336 -4.236 1.00 0.00 H new ATOM 15 N ALA A 4 0.678 -11.307 -1.496 1.00 0.00 N ATOM 16 CA ALA A 4 0.778 -9.919 -2.041 1.00 0.00 C ATOM 17 C ALA A 4 0.586 -8.825 -0.963 1.00 0.00 C ATOM 18 O ALA A 4 -0.525 -8.561 -0.541 1.00 0.00 O ATOM 19 CB ALA A 4 -0.273 -9.764 -3.158 1.00 0.00 C ATOM 0 H ALA A 4 1.506 -11.881 -1.653 1.00 0.00 H new ATOM 0 HA ALA A 4 1.787 -9.779 -2.430 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.219 -8.757 -3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.076 -10.491 -3.946 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.268 -9.934 -2.747 1.00 0.00 H new ATOM 25 N PRO A 5 1.679 -8.228 -0.541 1.00 0.00 N ATOM 26 CA PRO A 5 1.688 -6.994 0.312 1.00 0.00 C ATOM 27 C PRO A 5 0.969 -5.718 -0.207 1.00 0.00 C ATOM 28 O PRO A 5 1.332 -4.617 0.158 1.00 0.00 O ATOM 29 CB PRO A 5 3.195 -6.769 0.588 1.00 0.00 C ATOM 30 CG PRO A 5 3.843 -8.158 0.351 1.00 0.00 C ATOM 31 CD PRO A 5 3.056 -8.724 -0.827 1.00 0.00 C ATOM 0 HA PRO A 5 1.073 -7.169 1.195 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.613 -6.016 -0.080 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.365 -6.420 1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.905 -8.071 0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.760 -8.795 1.232 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.432 -8.359 -1.783 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.099 -9.813 -0.862 1.00 0.00 H new ATOM 39 N LYS A 6 -0.030 -5.917 -1.028 1.00 0.00 N ATOM 40 CA LYS A 6 -0.866 -4.841 -1.641 1.00 0.00 C ATOM 41 C LYS A 6 -0.125 -3.657 -2.240 1.00 0.00 C ATOM 42 O LYS A 6 1.090 -3.619 -2.300 1.00 0.00 O ATOM 43 CB LYS A 6 -1.887 -4.337 -0.556 1.00 0.00 C ATOM 44 CG LYS A 6 -3.290 -4.898 -0.871 1.00 0.00 C ATOM 45 CD LYS A 6 -3.348 -6.419 -0.593 1.00 0.00 C ATOM 46 CE LYS A 6 -4.450 -7.038 -1.464 1.00 0.00 C ATOM 47 NZ LYS A 6 -4.625 -8.475 -1.114 1.00 0.00 N ATOM 0 H LYS A 6 -0.317 -6.852 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.351 -5.303 -2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.569 -4.659 0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.913 -3.247 -0.544 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.037 -4.384 -0.265 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.538 -4.705 -1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.386 -6.881 -0.816 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.552 -6.603 0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.387 -6.502 -1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.190 -6.940 -2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.373 -8.888 -1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.733 -8.983 -1.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.892 -8.558 -0.112 1.00 0.00 H new ATOM 61 N ARG A 7 -0.928 -2.721 -2.668 1.00 0.00 N ATOM 62 CA ARG A 7 -0.410 -1.481 -3.292 1.00 0.00 C ATOM 63 C ARG A 7 -0.604 -0.257 -2.351 1.00 0.00 C ATOM 64 O ARG A 7 -1.678 0.309 -2.315 1.00 0.00 O ATOM 65 CB ARG A 7 -1.151 -1.256 -4.645 1.00 0.00 C ATOM 66 CG ARG A 7 -2.700 -1.385 -4.489 1.00 0.00 C ATOM 67 CD ARG A 7 -3.389 -0.554 -5.583 1.00 0.00 C ATOM 68 NE ARG A 7 -4.860 -0.566 -5.329 1.00 0.00 N ATOM 69 CZ ARG A 7 -5.474 0.536 -4.992 1.00 0.00 C ATOM 70 NH1 ARG A 7 -5.570 1.506 -5.860 1.00 0.00 N ATOM 71 NH2 ARG A 7 -5.966 0.634 -3.788 1.00 0.00 N ATOM 0 H ARG A 7 -1.945 -2.770 -2.607 1.00 0.00 H new ATOM 0 HA ARG A 7 0.660 -1.587 -3.470 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.906 -0.267 -5.033 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.798 -1.982 -5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.000 -2.430 -4.567 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.008 -1.037 -3.503 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.012 0.469 -5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.171 -0.968 -6.567 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.386 -1.435 -5.419 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.168 1.399 -6.791 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.048 2.371 -5.607 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.867 -0.141 -3.132 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.450 1.485 -3.502 1.00 0.00 H new ATOM 85 N PRO A 8 0.416 0.130 -1.608 1.00 0.00 N ATOM 86 CA PRO A 8 0.313 1.202 -0.562 1.00 0.00 C ATOM 87 C PRO A 8 -0.154 2.569 -1.127 1.00 0.00 C ATOM 88 O PRO A 8 -0.426 2.669 -2.307 1.00 0.00 O ATOM 89 CB PRO A 8 1.727 1.232 0.055 1.00 0.00 C ATOM 90 CG PRO A 8 2.619 0.770 -1.114 1.00 0.00 C ATOM 91 CD PRO A 8 1.810 -0.398 -1.692 1.00 0.00 C ATOM 0 HA PRO A 8 -0.456 0.992 0.181 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.997 2.230 0.400 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.808 0.565 0.914 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.773 1.562 -1.847 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.605 0.454 -0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.099 -0.629 -2.717 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.938 -1.312 -1.111 1.00 0.00 H new ATOM 99 N PRO A 9 -0.242 3.571 -0.271 1.00 0.00 N ATOM 100 CA PRO A 9 -0.240 5.022 -0.635 1.00 0.00 C ATOM 101 C PRO A 9 0.396 5.474 -1.970 1.00 0.00 C ATOM 102 O PRO A 9 1.000 4.699 -2.687 1.00 0.00 O ATOM 103 CB PRO A 9 0.404 5.644 0.598 1.00 0.00 C ATOM 104 CG PRO A 9 -0.304 4.868 1.736 1.00 0.00 C ATOM 105 CD PRO A 9 -0.354 3.407 1.211 1.00 0.00 C ATOM 0 HA PRO A 9 -1.254 5.350 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.484 5.501 0.614 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.224 6.717 0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.249 4.938 2.673 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.303 5.260 1.926 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.463 2.807 1.612 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.283 2.910 1.492 1.00 0.00 H new ATOM 113 N SER A 10 0.250 6.746 -2.259 1.00 0.00 N ATOM 114 CA SER A 10 0.809 7.323 -3.528 1.00 0.00 C ATOM 115 C SER A 10 1.965 8.325 -3.331 1.00 0.00 C ATOM 116 O SER A 10 3.001 8.185 -3.948 1.00 0.00 O ATOM 117 CB SER A 10 -0.338 8.016 -4.279 1.00 0.00 C ATOM 118 OG SER A 10 -1.285 6.978 -4.491 1.00 0.00 O ATOM 0 H SER A 10 -0.237 7.417 -1.665 1.00 0.00 H new ATOM 0 HA SER A 10 1.237 6.492 -4.089 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.763 8.831 -3.694 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.003 8.444 -5.222 1.00 0.00 H new ATOM 0 HG SER A 10 -2.062 7.336 -4.969 1.00 0.00 H new ATOM 124 N ALA A 11 1.722 9.286 -2.475 1.00 0.00 N ATOM 125 CA ALA A 11 2.663 10.398 -2.101 1.00 0.00 C ATOM 126 C ALA A 11 1.705 11.467 -1.602 1.00 0.00 C ATOM 127 O ALA A 11 1.877 12.088 -0.569 1.00 0.00 O ATOM 128 CB ALA A 11 3.414 10.955 -3.314 1.00 0.00 C ATOM 0 H ALA A 11 0.833 9.348 -1.979 1.00 0.00 H new ATOM 0 HA ALA A 11 3.425 10.072 -1.393 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.081 11.755 -2.993 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.998 10.160 -3.777 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.698 11.347 -4.037 1.00 0.00 H new ATOM 134 N PHE A 12 0.697 11.630 -2.412 1.00 0.00 N ATOM 135 CA PHE A 12 -0.378 12.603 -2.142 1.00 0.00 C ATOM 136 C PHE A 12 -1.043 12.115 -0.874 1.00 0.00 C ATOM 137 O PHE A 12 -1.480 12.927 -0.098 1.00 0.00 O ATOM 138 CB PHE A 12 -1.254 12.598 -3.430 1.00 0.00 C ATOM 139 CG PHE A 12 -2.790 12.537 -3.427 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.628 12.796 -2.358 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.354 12.204 -4.643 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.997 12.728 -2.505 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.717 12.134 -4.789 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.544 12.395 -3.720 1.00 0.00 C ATOM 0 H PHE A 12 0.578 11.106 -3.279 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.091 13.639 -1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.987 13.499 -3.983 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.917 11.748 -4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.206 13.054 -1.398 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.715 11.996 -5.489 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.641 12.937 -1.663 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.142 11.873 -5.747 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.616 12.338 -3.836 1.00 0.00 H new ATOM 154 N PHE A 13 -1.096 10.824 -0.666 1.00 0.00 N ATOM 155 CA PHE A 13 -1.747 10.295 0.569 1.00 0.00 C ATOM 156 C PHE A 13 -1.311 11.063 1.844 1.00 0.00 C ATOM 157 O PHE A 13 -2.138 11.471 2.632 1.00 0.00 O ATOM 158 CB PHE A 13 -1.399 8.810 0.717 1.00 0.00 C ATOM 159 CG PHE A 13 -2.411 8.188 1.694 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.682 7.867 1.250 1.00 0.00 C ATOM 161 CD2 PHE A 13 -2.084 7.964 3.019 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.616 7.329 2.111 1.00 0.00 C ATOM 163 CE2 PHE A 13 -3.018 7.426 3.883 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.283 7.109 3.432 1.00 0.00 C ATOM 0 H PHE A 13 -0.718 10.116 -1.296 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.823 10.431 0.465 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.443 8.309 -0.250 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.382 8.691 1.092 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.946 8.040 0.217 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.096 8.210 3.379 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.604 7.081 1.753 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.757 7.253 4.917 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.011 6.690 4.111 1.00 0.00 H new ATOM 174 N LEU A 14 -0.025 11.254 2.016 1.00 0.00 N ATOM 175 CA LEU A 14 0.479 11.984 3.224 1.00 0.00 C ATOM 176 C LEU A 14 -0.192 13.367 3.271 1.00 0.00 C ATOM 177 O LEU A 14 -0.880 13.739 4.200 1.00 0.00 O ATOM 178 CB LEU A 14 2.030 12.157 3.139 1.00 0.00 C ATOM 179 CG LEU A 14 2.874 10.838 3.054 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.378 9.740 4.021 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.995 10.283 1.617 1.00 0.00 C ATOM 0 H LEU A 14 0.699 10.936 1.372 1.00 0.00 H new ATOM 0 HA LEU A 14 0.241 11.417 4.124 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.259 12.766 2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.360 12.718 4.013 1.00 0.00 H new ATOM 0 HG LEU A 14 3.874 11.131 3.374 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.002 8.853 3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.437 10.105 5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.344 9.487 3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.591 9.370 1.628 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.001 10.063 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.479 11.024 0.980 1.00 0.00 H new ATOM 193 N PHE A 15 0.052 14.089 2.215 1.00 0.00 N ATOM 194 CA PHE A 15 -0.497 15.461 2.025 1.00 0.00 C ATOM 195 C PHE A 15 -2.026 15.489 2.326 1.00 0.00 C ATOM 196 O PHE A 15 -2.513 16.337 3.051 1.00 0.00 O ATOM 197 CB PHE A 15 -0.058 15.795 0.572 1.00 0.00 C ATOM 198 CG PHE A 15 -0.895 16.817 -0.196 1.00 0.00 C ATOM 199 CD1 PHE A 15 -0.724 18.181 -0.022 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.821 16.355 -1.112 1.00 0.00 C ATOM 201 CE1 PHE A 15 -1.480 19.059 -0.772 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.565 17.241 -1.852 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.397 18.589 -1.685 1.00 0.00 C ATOM 0 H PHE A 15 0.636 13.769 1.442 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.130 16.227 2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.970 16.157 0.605 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.051 14.867 0.000 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.006 18.554 0.694 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.960 15.292 -1.246 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.351 20.123 -0.642 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.285 16.873 -2.568 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.983 19.283 -2.269 1.00 0.00 H new ATOM 213 N CYS A 16 -2.718 14.538 1.748 1.00 0.00 N ATOM 214 CA CYS A 16 -4.203 14.353 1.895 1.00 0.00 C ATOM 215 C CYS A 16 -4.573 14.312 3.374 1.00 0.00 C ATOM 216 O CYS A 16 -5.497 14.966 3.798 1.00 0.00 O ATOM 217 CB CYS A 16 -4.654 13.022 1.243 1.00 0.00 C ATOM 218 SG CYS A 16 -4.795 11.536 2.270 1.00 0.00 S ATOM 0 H CYS A 16 -2.287 13.839 1.143 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.700 15.188 1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.627 13.196 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.955 12.798 0.437 1.00 0.00 H new ATOM 223 N SER A 17 -3.843 13.524 4.122 1.00 0.00 N ATOM 224 CA SER A 17 -4.105 13.398 5.589 1.00 0.00 C ATOM 225 C SER A 17 -4.115 14.789 6.238 1.00 0.00 C ATOM 226 O SER A 17 -5.004 15.144 6.987 1.00 0.00 O ATOM 227 CB SER A 17 -3.004 12.531 6.238 1.00 0.00 C ATOM 228 OG SER A 17 -2.975 11.330 5.476 1.00 0.00 O ATOM 0 H SER A 17 -3.069 12.957 3.776 1.00 0.00 H new ATOM 0 HA SER A 17 -5.076 12.926 5.741 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.039 13.037 6.212 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.229 12.327 7.285 1.00 0.00 H new ATOM 0 HG SER A 17 -2.290 10.730 5.837 1.00 0.00 H new ATOM 234 N GLU A 18 -3.088 15.521 5.895 1.00 0.00 N ATOM 235 CA GLU A 18 -2.891 16.910 6.403 1.00 0.00 C ATOM 236 C GLU A 18 -3.945 17.898 5.851 1.00 0.00 C ATOM 237 O GLU A 18 -4.061 19.016 6.318 1.00 0.00 O ATOM 238 CB GLU A 18 -1.464 17.317 5.997 1.00 0.00 C ATOM 239 CG GLU A 18 -1.127 18.734 6.504 1.00 0.00 C ATOM 240 CD GLU A 18 0.345 19.057 6.179 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.193 18.384 6.744 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.542 19.959 5.380 1.00 0.00 O ATOM 0 H GLU A 18 -2.354 15.202 5.263 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.019 16.941 7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.749 16.602 6.403 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.367 17.283 4.912 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.784 19.466 6.034 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.296 18.797 7.579 1.00 0.00 H new ATOM 249 N TYR A 19 -4.685 17.443 4.873 1.00 0.00 N ATOM 250 CA TYR A 19 -5.750 18.264 4.219 1.00 0.00 C ATOM 251 C TYR A 19 -7.160 17.937 4.692 1.00 0.00 C ATOM 252 O TYR A 19 -7.951 18.841 4.847 1.00 0.00 O ATOM 253 CB TYR A 19 -5.673 18.047 2.698 1.00 0.00 C ATOM 254 CG TYR A 19 -4.797 19.127 2.057 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.497 19.285 2.494 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.276 19.940 1.048 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.681 20.241 1.933 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.460 20.896 0.487 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.157 21.055 0.923 1.00 0.00 C ATOM 260 OH TYR A 19 -2.342 22.011 0.353 1.00 0.00 O ATOM 0 H TYR A 19 -4.591 16.503 4.487 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.562 19.302 4.495 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.263 17.060 2.484 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.674 18.076 2.267 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.117 18.653 3.283 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.292 19.825 0.699 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.666 20.355 2.283 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.841 21.528 -0.301 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.838 22.492 -0.342 1.00 0.00 H new ATOM 270 N ARG A 20 -7.436 16.674 4.892 1.00 0.00 N ATOM 271 CA ARG A 20 -8.780 16.201 5.354 1.00 0.00 C ATOM 272 C ARG A 20 -9.600 17.273 6.094 1.00 0.00 C ATOM 273 O ARG A 20 -10.554 17.764 5.532 1.00 0.00 O ATOM 274 CB ARG A 20 -8.594 14.955 6.274 1.00 0.00 C ATOM 275 CG ARG A 20 -8.796 13.654 5.470 1.00 0.00 C ATOM 276 CD ARG A 20 -9.008 12.497 6.465 1.00 0.00 C ATOM 277 NE ARG A 20 -9.442 11.283 5.709 1.00 0.00 N ATOM 278 CZ ARG A 20 -8.900 10.123 5.963 1.00 0.00 C ATOM 279 NH1 ARG A 20 -9.158 9.560 7.112 1.00 0.00 N ATOM 280 NH2 ARG A 20 -8.133 9.564 5.071 1.00 0.00 N ATOM 0 H ARG A 20 -6.761 15.923 4.749 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.349 15.950 4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.597 14.966 6.714 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.306 14.994 7.098 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.656 13.747 4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.928 13.459 4.840 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.085 12.293 7.008 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.760 12.769 7.205 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.164 11.361 4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.769 10.026 7.783 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.749 8.654 7.339 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.960 10.033 4.182 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.706 8.658 5.262 1.00 0.00 H new ATOM 294 N PRO A 21 -9.218 17.638 7.298 1.00 0.00 N ATOM 295 CA PRO A 21 -10.059 18.471 8.206 1.00 0.00 C ATOM 296 C PRO A 21 -10.207 19.922 7.703 1.00 0.00 C ATOM 297 O PRO A 21 -11.045 20.672 8.164 1.00 0.00 O ATOM 298 CB PRO A 21 -9.336 18.363 9.531 1.00 0.00 C ATOM 299 CG PRO A 21 -7.855 18.337 9.084 1.00 0.00 C ATOM 300 CD PRO A 21 -7.908 17.309 7.944 1.00 0.00 C ATOM 0 HA PRO A 21 -11.093 18.131 8.271 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.551 19.209 10.184 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.614 17.461 10.076 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.511 19.313 8.743 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.187 18.027 9.888 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.072 17.420 7.254 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.881 16.285 8.315 1.00 0.00 H new ATOM 308 N LYS A 22 -9.370 20.241 6.754 1.00 0.00 N ATOM 309 CA LYS A 22 -9.330 21.592 6.130 1.00 0.00 C ATOM 310 C LYS A 22 -10.308 21.682 4.952 1.00 0.00 C ATOM 311 O LYS A 22 -10.928 22.710 4.758 1.00 0.00 O ATOM 312 CB LYS A 22 -7.885 21.853 5.636 1.00 0.00 C ATOM 313 CG LYS A 22 -7.638 23.367 5.425 1.00 0.00 C ATOM 314 CD LYS A 22 -7.339 24.042 6.795 1.00 0.00 C ATOM 315 CE LYS A 22 -5.848 24.440 6.887 1.00 0.00 C ATOM 316 NZ LYS A 22 -4.949 23.270 6.657 1.00 0.00 N ATOM 0 H LYS A 22 -8.684 19.591 6.371 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.625 22.341 6.865 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.172 21.462 6.362 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.714 21.319 4.701 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.801 23.518 4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.512 23.828 4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.966 24.925 6.917 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.590 23.359 7.606 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.632 25.215 6.152 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.645 24.867 7.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.002 23.480 7.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.336 22.435 7.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.882 23.079 5.637 1.00 0.00 H new ATOM 330 N ILE A 23 -10.450 20.612 4.203 1.00 0.00 N ATOM 331 CA ILE A 23 -11.383 20.672 3.040 1.00 0.00 C ATOM 332 C ILE A 23 -12.727 20.341 3.623 1.00 0.00 C ATOM 333 O ILE A 23 -13.716 20.956 3.309 1.00 0.00 O ATOM 334 CB ILE A 23 -11.058 19.615 1.955 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.537 19.328 1.919 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.516 20.241 0.603 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.220 18.335 0.801 1.00 0.00 C ATOM 0 H ILE A 23 -9.972 19.722 4.344 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.321 21.647 2.557 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.562 18.669 2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.987 20.256 1.760 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.212 18.925 2.878 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.314 19.542 -0.209 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.585 20.451 0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.970 21.168 0.428 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.148 18.138 0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.757 17.403 0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.529 18.754 -0.157 1.00 0.00 H new ATOM 349 N LYS A 24 -12.692 19.360 4.469 1.00 0.00 N ATOM 350 CA LYS A 24 -13.891 18.863 5.173 1.00 0.00 C ATOM 351 C LYS A 24 -14.479 19.997 6.024 1.00 0.00 C ATOM 352 O LYS A 24 -15.672 20.059 6.250 1.00 0.00 O ATOM 353 CB LYS A 24 -13.412 17.687 5.996 1.00 0.00 C ATOM 354 CG LYS A 24 -14.610 17.032 6.737 1.00 0.00 C ATOM 355 CD LYS A 24 -14.415 15.507 6.916 1.00 0.00 C ATOM 356 CE LYS A 24 -13.142 15.171 7.711 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.023 13.693 7.855 1.00 0.00 N ATOM 0 H LYS A 24 -11.836 18.860 4.711 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.691 18.543 4.506 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.929 16.954 5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.665 18.018 6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.732 17.499 7.714 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.527 17.217 6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.282 15.090 7.429 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.365 15.032 5.936 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.265 15.569 7.200 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.179 15.641 8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.162 13.465 8.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.854 13.325 8.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.969 13.256 6.913 1.00 0.00 H new ATOM 371 N GLY A 25 -13.594 20.860 6.461 1.00 0.00 N ATOM 372 CA GLY A 25 -13.995 22.022 7.300 1.00 0.00 C ATOM 373 C GLY A 25 -14.765 23.050 6.457 1.00 0.00 C ATOM 374 O GLY A 25 -15.760 23.596 6.893 1.00 0.00 O ATOM 0 H GLY A 25 -12.595 20.803 6.266 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.616 21.683 8.129 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.110 22.488 7.734 1.00 0.00 H new ATOM 378 N GLU A 26 -14.264 23.272 5.271 1.00 0.00 N ATOM 379 CA GLU A 26 -14.888 24.243 4.322 1.00 0.00 C ATOM 380 C GLU A 26 -16.128 23.696 3.587 1.00 0.00 C ATOM 381 O GLU A 26 -17.153 24.347 3.521 1.00 0.00 O ATOM 382 CB GLU A 26 -13.821 24.640 3.287 1.00 0.00 C ATOM 383 CG GLU A 26 -12.572 25.237 3.972 1.00 0.00 C ATOM 384 CD GLU A 26 -12.820 26.694 4.399 1.00 0.00 C ATOM 385 OE1 GLU A 26 -13.580 26.884 5.335 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.234 27.548 3.755 1.00 0.00 O ATOM 0 H GLU A 26 -13.429 22.810 4.911 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.237 25.093 4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.535 23.766 2.702 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.239 25.367 2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.310 24.638 4.844 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.723 25.194 3.290 1.00 0.00 H new ATOM 393 N HIS A 27 -15.966 22.513 3.064 1.00 0.00 N ATOM 394 CA HIS A 27 -17.014 21.785 2.299 1.00 0.00 C ATOM 395 C HIS A 27 -17.259 20.394 2.919 1.00 0.00 C ATOM 396 O HIS A 27 -16.762 19.400 2.422 1.00 0.00 O ATOM 397 CB HIS A 27 -16.539 21.640 0.840 1.00 0.00 C ATOM 398 CG HIS A 27 -15.866 22.939 0.388 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.466 24.063 0.178 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.531 23.202 0.128 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.599 24.953 -0.182 1.00 0.00 C ATOM 402 NE2 HIS A 27 -14.385 24.463 -0.227 1.00 0.00 N ATOM 0 H HIS A 27 -15.093 21.992 3.143 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.951 22.341 2.333 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.840 20.808 0.755 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -17.386 21.412 0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.730 22.482 0.205 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.846 25.978 -0.417 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.523 24.947 -0.479 1.00 0.00 H new ATOM 410 N PRO A 28 -18.013 20.349 3.987 1.00 0.00 N ATOM 411 CA PRO A 28 -18.601 19.080 4.504 1.00 0.00 C ATOM 412 C PRO A 28 -19.833 18.727 3.640 1.00 0.00 C ATOM 413 O PRO A 28 -20.911 18.469 4.141 1.00 0.00 O ATOM 414 CB PRO A 28 -18.912 19.422 5.958 1.00 0.00 C ATOM 415 CG PRO A 28 -19.374 20.902 5.841 1.00 0.00 C ATOM 416 CD PRO A 28 -18.372 21.521 4.830 1.00 0.00 C ATOM 0 HA PRO A 28 -17.967 18.195 4.455 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.691 18.781 6.372 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.037 19.316 6.600 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.401 20.974 5.482 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.337 21.411 6.804 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.826 22.320 4.244 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.501 21.946 5.328 1.00 0.00 H new ATOM 424 N GLY A 29 -19.598 18.738 2.350 1.00 0.00 N ATOM 425 CA GLY A 29 -20.636 18.431 1.330 1.00 0.00 C ATOM 426 C GLY A 29 -20.177 17.382 0.310 1.00 0.00 C ATOM 427 O GLY A 29 -21.011 16.770 -0.328 1.00 0.00 O ATOM 0 H GLY A 29 -18.685 18.958 1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.536 18.074 1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.905 19.348 0.805 1.00 0.00 H new ATOM 431 N LEU A 30 -18.882 17.196 0.180 1.00 0.00 N ATOM 432 CA LEU A 30 -18.361 16.198 -0.795 1.00 0.00 C ATOM 433 C LEU A 30 -18.145 14.815 -0.161 1.00 0.00 C ATOM 434 O LEU A 30 -18.424 14.597 1.000 1.00 0.00 O ATOM 435 CB LEU A 30 -17.002 16.672 -1.389 1.00 0.00 C ATOM 436 CG LEU A 30 -16.515 18.070 -0.961 1.00 0.00 C ATOM 437 CD1 LEU A 30 -15.067 18.241 -1.479 1.00 0.00 C ATOM 438 CD2 LEU A 30 -17.383 19.156 -1.629 1.00 0.00 C ATOM 0 H LEU A 30 -18.168 17.696 0.710 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.117 16.113 -1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.237 15.945 -1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -17.081 16.656 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.574 18.166 0.123 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.692 19.223 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.432 17.469 -1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -15.056 18.152 -2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.033 20.141 -1.322 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.308 19.066 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -18.422 19.029 -1.325 1.00 0.00 H new ATOM 450 N SER A 31 -17.646 13.929 -0.984 1.00 0.00 N ATOM 451 CA SER A 31 -17.362 12.524 -0.577 1.00 0.00 C ATOM 452 C SER A 31 -15.880 12.227 -0.722 1.00 0.00 C ATOM 453 O SER A 31 -15.132 13.033 -1.218 1.00 0.00 O ATOM 454 CB SER A 31 -18.171 11.574 -1.464 1.00 0.00 C ATOM 455 OG SER A 31 -19.529 11.926 -1.218 1.00 0.00 O ATOM 0 H SER A 31 -17.416 14.132 -1.957 1.00 0.00 H new ATOM 0 HA SER A 31 -17.645 12.384 0.466 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.913 11.697 -2.516 1.00 0.00 H new ATOM 0 HB3 SER A 31 -17.979 10.532 -1.209 1.00 0.00 H new ATOM 0 HG SER A 31 -20.117 11.357 -1.757 1.00 0.00 H new ATOM 461 N ILE A 32 -15.490 11.063 -0.282 1.00 0.00 N ATOM 462 CA ILE A 32 -14.057 10.635 -0.369 1.00 0.00 C ATOM 463 C ILE A 32 -13.518 10.643 -1.800 1.00 0.00 C ATOM 464 O ILE A 32 -12.324 10.598 -2.013 1.00 0.00 O ATOM 465 CB ILE A 32 -13.991 9.217 0.295 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.228 9.337 1.619 1.00 0.00 C ATOM 467 CG2 ILE A 32 -13.324 8.150 -0.611 1.00 0.00 C ATOM 468 CD1 ILE A 32 -13.925 10.343 2.574 1.00 0.00 C ATOM 0 H ILE A 32 -16.112 10.375 0.143 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.411 11.341 0.153 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.013 8.877 0.461 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.166 8.359 2.097 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -12.206 9.662 1.426 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -13.309 7.191 -0.093 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -13.890 8.054 -1.537 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -12.303 8.454 -0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -13.363 10.409 3.506 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -13.963 11.325 2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -14.939 10.002 2.785 1.00 0.00 H new ATOM 480 N GLY A 33 -14.425 10.704 -2.729 1.00 0.00 N ATOM 481 CA GLY A 33 -14.044 10.715 -4.177 1.00 0.00 C ATOM 482 C GLY A 33 -13.938 12.145 -4.720 1.00 0.00 C ATOM 483 O GLY A 33 -13.436 12.358 -5.805 1.00 0.00 O ATOM 0 H GLY A 33 -15.428 10.747 -2.551 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.090 10.204 -4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.784 10.160 -4.753 1.00 0.00 H new ATOM 487 N ASP A 34 -14.406 13.081 -3.935 1.00 0.00 N ATOM 488 CA ASP A 34 -14.392 14.524 -4.292 1.00 0.00 C ATOM 489 C ASP A 34 -13.226 15.165 -3.553 1.00 0.00 C ATOM 490 O ASP A 34 -12.472 15.939 -4.098 1.00 0.00 O ATOM 491 CB ASP A 34 -15.708 15.147 -3.841 1.00 0.00 C ATOM 492 CG ASP A 34 -16.904 14.542 -4.593 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.164 13.378 -4.339 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.491 15.273 -5.375 1.00 0.00 O ATOM 0 H ASP A 34 -14.815 12.889 -3.020 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.280 14.672 -5.366 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.836 14.994 -2.769 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.678 16.224 -4.008 1.00 0.00 H new ATOM 499 N VAL A 35 -13.128 14.789 -2.315 1.00 0.00 N ATOM 500 CA VAL A 35 -12.072 15.276 -1.394 1.00 0.00 C ATOM 501 C VAL A 35 -10.725 14.758 -1.903 1.00 0.00 C ATOM 502 O VAL A 35 -9.703 15.381 -1.708 1.00 0.00 O ATOM 503 CB VAL A 35 -12.433 14.718 0.008 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.328 14.975 1.044 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.718 15.408 0.522 1.00 0.00 C ATOM 0 H VAL A 35 -13.773 14.128 -1.882 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.004 16.363 -1.341 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.567 13.642 -0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.630 14.565 2.008 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.405 14.495 0.719 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.163 16.048 1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.972 15.016 1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.551 16.483 0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.538 15.212 -0.169 1.00 0.00 H new ATOM 515 N ALA A 36 -10.797 13.636 -2.568 1.00 0.00 N ATOM 516 CA ALA A 36 -9.594 12.981 -3.120 1.00 0.00 C ATOM 517 C ALA A 36 -9.350 13.465 -4.526 1.00 0.00 C ATOM 518 O ALA A 36 -8.216 13.681 -4.896 1.00 0.00 O ATOM 519 CB ALA A 36 -9.827 11.492 -3.100 1.00 0.00 C ATOM 0 H ALA A 36 -11.668 13.139 -2.752 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.714 13.224 -2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -8.952 10.981 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -9.998 11.164 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.699 11.252 -3.708 1.00 0.00 H new ATOM 525 N LYS A 37 -10.400 13.620 -5.281 1.00 0.00 N ATOM 526 CA LYS A 37 -10.188 14.099 -6.665 1.00 0.00 C ATOM 527 C LYS A 37 -9.695 15.565 -6.670 1.00 0.00 C ATOM 528 O LYS A 37 -8.787 15.914 -7.404 1.00 0.00 O ATOM 529 CB LYS A 37 -11.529 13.943 -7.412 1.00 0.00 C ATOM 530 CG LYS A 37 -11.488 14.638 -8.784 1.00 0.00 C ATOM 531 CD LYS A 37 -10.364 14.079 -9.714 1.00 0.00 C ATOM 532 CE LYS A 37 -10.900 12.969 -10.640 1.00 0.00 C ATOM 533 NZ LYS A 37 -11.386 11.785 -9.876 1.00 0.00 N ATOM 0 H LYS A 37 -11.366 13.441 -5.008 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.414 13.516 -7.164 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.753 12.885 -7.545 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.334 14.366 -6.811 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.453 14.518 -9.276 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.335 15.708 -8.640 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.951 14.889 -10.316 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.549 13.686 -9.106 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.713 13.366 -11.248 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.112 12.658 -11.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.481 10.972 -10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.706 11.554 -9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.311 12.001 -9.452 1.00 0.00 H new ATOM 547 N LYS A 38 -10.295 16.375 -5.832 1.00 0.00 N ATOM 548 CA LYS A 38 -9.920 17.807 -5.756 1.00 0.00 C ATOM 549 C LYS A 38 -8.508 17.900 -5.201 1.00 0.00 C ATOM 550 O LYS A 38 -7.651 18.480 -5.834 1.00 0.00 O ATOM 551 CB LYS A 38 -10.962 18.504 -4.851 1.00 0.00 C ATOM 552 CG LYS A 38 -10.861 20.043 -4.963 1.00 0.00 C ATOM 553 CD LYS A 38 -10.172 20.647 -3.728 1.00 0.00 C ATOM 554 CE LYS A 38 -10.176 22.179 -3.889 1.00 0.00 C ATOM 555 NZ LYS A 38 -9.641 22.834 -2.663 1.00 0.00 N ATOM 0 H LYS A 38 -11.038 16.093 -5.192 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.922 18.298 -6.729 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -11.965 18.182 -5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.808 18.201 -3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.303 20.309 -5.861 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.859 20.469 -5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.697 20.357 -2.818 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.151 20.275 -3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.573 22.461 -4.752 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.191 22.528 -4.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.651 23.866 -2.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.233 22.579 -1.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.665 22.515 -2.496 1.00 0.00 H new ATOM 569 N LEU A 39 -8.263 17.323 -4.053 1.00 0.00 N ATOM 570 CA LEU A 39 -6.874 17.427 -3.523 1.00 0.00 C ATOM 571 C LEU A 39 -5.924 16.530 -4.317 1.00 0.00 C ATOM 572 O LEU A 39 -4.727 16.698 -4.237 1.00 0.00 O ATOM 573 CB LEU A 39 -6.973 17.098 -2.006 1.00 0.00 C ATOM 574 CG LEU A 39 -6.652 15.689 -1.525 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.134 15.513 -1.385 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.234 15.505 -0.083 1.00 0.00 C ATOM 0 H LEU A 39 -8.932 16.806 -3.482 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.445 18.422 -3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.309 17.783 -1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.989 17.329 -1.687 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.069 14.979 -2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.915 14.502 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.658 15.678 -2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.749 16.234 -0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.011 14.499 0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.783 16.236 0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.314 15.651 -0.105 1.00 0.00 H new ATOM 588 N GLY A 40 -6.455 15.623 -5.093 1.00 0.00 N ATOM 589 CA GLY A 40 -5.564 14.723 -5.890 1.00 0.00 C ATOM 590 C GLY A 40 -5.103 15.462 -7.128 1.00 0.00 C ATOM 591 O GLY A 40 -4.200 15.036 -7.823 1.00 0.00 O ATOM 0 H GLY A 40 -7.456 15.465 -5.211 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.706 14.416 -5.292 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.098 13.815 -6.170 1.00 0.00 H new ATOM 595 N GLU A 41 -5.762 16.565 -7.353 1.00 0.00 N ATOM 596 CA GLU A 41 -5.450 17.424 -8.507 1.00 0.00 C ATOM 597 C GLU A 41 -4.493 18.453 -7.924 1.00 0.00 C ATOM 598 O GLU A 41 -3.453 18.727 -8.488 1.00 0.00 O ATOM 599 CB GLU A 41 -6.734 18.058 -8.970 1.00 0.00 C ATOM 600 CG GLU A 41 -6.517 18.979 -10.169 1.00 0.00 C ATOM 601 CD GLU A 41 -6.603 18.190 -11.488 1.00 0.00 C ATOM 602 OE1 GLU A 41 -5.761 17.331 -11.683 1.00 0.00 O ATOM 603 OE2 GLU A 41 -7.518 18.489 -12.237 1.00 0.00 O ATOM 0 H GLU A 41 -6.521 16.907 -6.764 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.015 16.911 -9.365 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.448 17.279 -9.236 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.174 18.627 -8.151 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.266 19.771 -10.165 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.542 19.461 -10.091 1.00 0.00 H new ATOM 610 N MET A 42 -4.888 18.983 -6.791 1.00 0.00 N ATOM 611 CA MET A 42 -4.064 20.011 -6.091 1.00 0.00 C ATOM 612 C MET A 42 -2.656 19.485 -5.898 1.00 0.00 C ATOM 613 O MET A 42 -1.686 20.200 -6.033 1.00 0.00 O ATOM 614 CB MET A 42 -4.684 20.288 -4.770 1.00 0.00 C ATOM 615 CG MET A 42 -6.088 20.916 -4.962 1.00 0.00 C ATOM 616 SD MET A 42 -6.754 21.118 -6.638 1.00 0.00 S ATOM 617 CE MET A 42 -6.100 22.771 -6.989 1.00 0.00 C ATOM 0 H MET A 42 -5.759 18.741 -6.318 1.00 0.00 H new ATOM 0 HA MET A 42 -4.020 20.927 -6.681 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.765 19.364 -4.197 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.050 20.964 -4.197 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.797 20.309 -4.400 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.072 21.901 -4.496 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.870 22.853 -8.051 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.843 23.521 -6.719 1.00 0.00 H new ATOM 0 HE3 MET A 42 -5.192 22.934 -6.408 1.00 0.00 H new ATOM 627 N TRP A 43 -2.627 18.224 -5.566 1.00 0.00 N ATOM 628 CA TRP A 43 -1.360 17.494 -5.345 1.00 0.00 C ATOM 629 C TRP A 43 -0.489 17.648 -6.577 1.00 0.00 C ATOM 630 O TRP A 43 0.669 18.005 -6.485 1.00 0.00 O ATOM 631 CB TRP A 43 -1.698 16.042 -5.115 1.00 0.00 C ATOM 632 CG TRP A 43 -0.423 15.217 -5.224 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.171 14.360 -6.235 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.600 15.202 -4.351 1.00 0.00 C ATOM 635 NE1 TRP A 43 1.003 13.874 -5.909 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.561 14.306 -4.788 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.777 15.896 -3.165 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.714 14.106 -4.030 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.920 15.700 -2.405 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.893 14.801 -2.836 1.00 0.00 C ATOM 0 H TRP A 43 -3.464 17.655 -5.436 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.820 17.885 -4.483 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.149 15.911 -4.131 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.430 15.704 -5.849 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.782 14.132 -7.096 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.471 13.186 -6.499 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.022 16.592 -2.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.469 13.412 -4.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.056 16.243 -1.481 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.784 14.643 -2.246 1.00 0.00 H new ATOM 651 N ASN A 44 -1.112 17.380 -7.699 1.00 0.00 N ATOM 652 CA ASN A 44 -0.357 17.479 -8.980 1.00 0.00 C ATOM 653 C ASN A 44 0.089 18.931 -9.260 1.00 0.00 C ATOM 654 O ASN A 44 0.849 19.178 -10.176 1.00 0.00 O ATOM 655 CB ASN A 44 -1.288 16.867 -10.100 1.00 0.00 C ATOM 656 CG ASN A 44 -1.871 17.851 -11.131 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.154 18.092 -11.118 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.173 18.400 -11.960 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.090 17.103 -7.781 1.00 0.00 H new ATOM 0 HA ASN A 44 0.576 16.917 -8.945 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -0.719 16.109 -10.638 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.117 16.356 -9.611 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.169 18.220 -11.981 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.591 19.041 -12.635 1.00 0.00 H new ATOM 665 N ASN A 45 -0.411 19.831 -8.442 1.00 0.00 N ATOM 666 CA ASN A 45 -0.086 21.292 -8.550 1.00 0.00 C ATOM 667 C ASN A 45 0.309 21.872 -7.166 1.00 0.00 C ATOM 668 O ASN A 45 -0.014 23.015 -6.890 1.00 0.00 O ATOM 669 CB ASN A 45 -1.318 22.058 -9.069 1.00 0.00 C ATOM 670 CG ASN A 45 -1.983 21.272 -10.194 1.00 0.00 C ATOM 671 OD1 ASN A 45 -1.427 21.074 -11.255 1.00 0.00 O ATOM 672 ND2 ASN A 45 -3.179 20.808 -9.965 1.00 0.00 N ATOM 0 H ASN A 45 -1.051 19.605 -7.681 1.00 0.00 H new ATOM 0 HA ASN A 45 0.751 21.405 -9.239 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.027 22.217 -8.256 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.020 23.043 -9.429 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.663 20.269 -10.683 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.631 20.984 -9.068 1.00 0.00 H new ATOM 679 N THR A 46 0.996 21.125 -6.324 1.00 0.00 N ATOM 680 CA THR A 46 1.354 21.719 -4.987 1.00 0.00 C ATOM 681 C THR A 46 2.581 22.609 -5.200 1.00 0.00 C ATOM 682 O THR A 46 2.544 23.786 -4.902 1.00 0.00 O ATOM 683 CB THR A 46 1.622 20.544 -3.957 1.00 0.00 C ATOM 684 OG1 THR A 46 1.977 21.215 -2.755 1.00 0.00 O ATOM 685 CG2 THR A 46 2.841 19.630 -4.215 1.00 0.00 C ATOM 0 H THR A 46 1.313 20.170 -6.493 1.00 0.00 H new ATOM 0 HA THR A 46 0.550 22.327 -4.573 1.00 0.00 H new ATOM 0 HB THR A 46 0.736 19.910 -3.986 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.161 20.555 -2.054 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.900 18.873 -3.433 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.732 19.143 -5.184 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.752 20.229 -4.211 1.00 0.00 H new ATOM 693 N ALA A 47 3.626 22.014 -5.708 1.00 0.00 N ATOM 694 CA ALA A 47 4.887 22.749 -5.980 1.00 0.00 C ATOM 695 C ALA A 47 5.785 21.852 -6.812 1.00 0.00 C ATOM 696 O ALA A 47 6.276 22.251 -7.849 1.00 0.00 O ATOM 697 CB ALA A 47 5.593 23.093 -4.665 1.00 0.00 C ATOM 0 H ALA A 47 3.655 21.024 -5.951 1.00 0.00 H new ATOM 0 HA ALA A 47 4.668 23.676 -6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.516 23.632 -4.878 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.941 23.718 -4.054 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.825 22.175 -4.126 1.00 0.00 H new ATOM 703 N ALA A 48 5.928 20.664 -6.271 1.00 0.00 N ATOM 704 CA ALA A 48 6.750 19.528 -6.803 1.00 0.00 C ATOM 705 C ALA A 48 7.972 19.486 -5.868 1.00 0.00 C ATOM 706 O ALA A 48 8.654 18.492 -5.740 1.00 0.00 O ATOM 707 CB ALA A 48 7.240 19.756 -8.250 1.00 0.00 C ATOM 0 H ALA A 48 5.460 20.420 -5.398 1.00 0.00 H new ATOM 0 HA ALA A 48 6.162 18.611 -6.830 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.828 18.898 -8.574 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.381 19.878 -8.910 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.857 20.654 -8.288 1.00 0.00 H new ATOM 713 N ASP A 49 8.181 20.619 -5.240 1.00 0.00 N ATOM 714 CA ASP A 49 9.288 20.852 -4.281 1.00 0.00 C ATOM 715 C ASP A 49 8.725 20.676 -2.860 1.00 0.00 C ATOM 716 O ASP A 49 9.463 20.589 -1.899 1.00 0.00 O ATOM 717 CB ASP A 49 9.815 22.280 -4.475 1.00 0.00 C ATOM 718 CG ASP A 49 10.298 22.486 -5.925 1.00 0.00 C ATOM 719 OD1 ASP A 49 9.455 22.442 -6.811 1.00 0.00 O ATOM 720 OD2 ASP A 49 11.492 22.680 -6.071 1.00 0.00 O ATOM 0 H ASP A 49 7.585 21.436 -5.370 1.00 0.00 H new ATOM 0 HA ASP A 49 10.107 20.150 -4.441 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.029 22.999 -4.242 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.635 22.468 -3.782 1.00 0.00 H new ATOM 725 N ASP A 50 7.417 20.629 -2.803 1.00 0.00 N ATOM 726 CA ASP A 50 6.673 20.455 -1.524 1.00 0.00 C ATOM 727 C ASP A 50 6.043 19.057 -1.537 1.00 0.00 C ATOM 728 O ASP A 50 5.304 18.692 -0.644 1.00 0.00 O ATOM 729 CB ASP A 50 5.592 21.553 -1.416 1.00 0.00 C ATOM 730 CG ASP A 50 6.274 22.876 -1.016 1.00 0.00 C ATOM 731 OD1 ASP A 50 6.775 22.909 0.097 1.00 0.00 O ATOM 732 OD2 ASP A 50 6.266 23.784 -1.830 1.00 0.00 O ATOM 0 H ASP A 50 6.816 20.707 -3.623 1.00 0.00 H new ATOM 0 HA ASP A 50 7.334 20.546 -0.662 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.073 21.668 -2.367 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.842 21.275 -0.675 1.00 0.00 H new ATOM 737 N LYS A 51 6.381 18.316 -2.566 1.00 0.00 N ATOM 738 CA LYS A 51 5.871 16.930 -2.726 1.00 0.00 C ATOM 739 C LYS A 51 7.023 16.145 -2.142 1.00 0.00 C ATOM 740 O LYS A 51 6.814 15.342 -1.267 1.00 0.00 O ATOM 741 CB LYS A 51 5.741 16.448 -4.178 1.00 0.00 C ATOM 742 CG LYS A 51 4.567 17.059 -4.916 1.00 0.00 C ATOM 743 CD LYS A 51 4.531 16.388 -6.301 1.00 0.00 C ATOM 744 CE LYS A 51 3.314 16.871 -7.087 1.00 0.00 C ATOM 745 NZ LYS A 51 3.382 16.371 -8.489 1.00 0.00 N ATOM 0 H LYS A 51 7.002 18.626 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 51 4.878 16.833 -2.287 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.660 16.685 -4.714 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.639 15.363 -4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.636 16.887 -4.376 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.686 18.138 -5.010 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.444 16.620 -6.850 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.494 15.305 -6.188 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.399 16.518 -6.610 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.276 17.960 -7.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.731 16.920 -9.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.352 16.476 -8.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.110 15.367 -8.513 1.00 0.00 H new ATOM 759 N GLN A 52 8.197 16.421 -2.668 1.00 0.00 N ATOM 760 CA GLN A 52 9.473 15.766 -2.236 1.00 0.00 C ATOM 761 C GLN A 52 9.419 15.168 -0.807 1.00 0.00 C ATOM 762 O GLN A 52 9.620 13.980 -0.683 1.00 0.00 O ATOM 763 CB GLN A 52 10.614 16.831 -2.368 1.00 0.00 C ATOM 764 CG GLN A 52 11.913 16.165 -2.879 1.00 0.00 C ATOM 765 CD GLN A 52 11.772 15.647 -4.330 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.642 15.765 -4.979 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.708 15.118 -4.894 1.00 0.00 N flip ATOM 0 H GLN A 52 8.324 17.106 -3.413 1.00 0.00 H new ATOM 0 HA GLN A 52 9.659 14.907 -2.881 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.307 17.620 -3.055 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.795 17.302 -1.402 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.731 16.883 -2.829 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.177 15.336 -2.223 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.601 15.013 -4.412 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.602 14.779 -5.850 1.00 0.00 H new ATOM 776 N PRO A 53 9.153 15.944 0.226 1.00 0.00 N ATOM 777 CA PRO A 53 8.978 15.428 1.622 1.00 0.00 C ATOM 778 C PRO A 53 8.051 14.208 1.747 1.00 0.00 C ATOM 779 O PRO A 53 8.407 13.189 2.306 1.00 0.00 O ATOM 780 CB PRO A 53 8.470 16.647 2.408 1.00 0.00 C ATOM 781 CG PRO A 53 7.908 17.582 1.306 1.00 0.00 C ATOM 782 CD PRO A 53 8.951 17.421 0.202 1.00 0.00 C ATOM 0 HA PRO A 53 9.916 15.033 2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.701 16.368 3.128 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.273 17.126 2.969 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.914 17.277 0.978 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.828 18.614 1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.589 17.773 -0.764 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.869 17.968 0.417 1.00 0.00 H new ATOM 790 N TYR A 54 6.877 14.373 1.198 1.00 0.00 N ATOM 791 CA TYR A 54 5.833 13.301 1.223 1.00 0.00 C ATOM 792 C TYR A 54 6.251 12.173 0.284 1.00 0.00 C ATOM 793 O TYR A 54 6.194 11.009 0.619 1.00 0.00 O ATOM 794 CB TYR A 54 4.495 13.897 0.766 1.00 0.00 C ATOM 795 CG TYR A 54 4.030 15.012 1.721 1.00 0.00 C ATOM 796 CD1 TYR A 54 3.897 14.779 3.077 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.723 16.268 1.234 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.467 15.774 3.928 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.296 17.266 2.084 1.00 0.00 C ATOM 800 CZ TYR A 54 3.163 17.029 3.436 1.00 0.00 C ATOM 801 OH TYR A 54 2.729 18.033 4.280 1.00 0.00 O ATOM 0 H TYR A 54 6.589 15.227 0.721 1.00 0.00 H new ATOM 0 HA TYR A 54 5.725 12.904 2.232 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.597 14.297 -0.243 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.740 13.112 0.723 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.133 13.803 3.475 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.818 16.470 0.177 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.367 15.572 4.984 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.063 18.243 1.687 1.00 0.00 H new ATOM 0 HH TYR A 54 2.314 17.636 5.074 1.00 0.00 H new ATOM 811 N GLU A 55 6.651 12.564 -0.892 1.00 0.00 N ATOM 812 CA GLU A 55 7.101 11.581 -1.917 1.00 0.00 C ATOM 813 C GLU A 55 8.162 10.627 -1.342 1.00 0.00 C ATOM 814 O GLU A 55 8.005 9.429 -1.443 1.00 0.00 O ATOM 815 CB GLU A 55 7.640 12.384 -3.112 1.00 0.00 C ATOM 816 CG GLU A 55 6.783 12.062 -4.355 1.00 0.00 C ATOM 817 CD GLU A 55 7.327 12.821 -5.580 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.309 14.042 -5.530 1.00 0.00 O ATOM 819 OE2 GLU A 55 7.734 12.136 -6.504 1.00 0.00 O ATOM 0 H GLU A 55 6.686 13.538 -1.192 1.00 0.00 H new ATOM 0 HA GLU A 55 6.272 10.950 -2.237 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.605 13.452 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.684 12.130 -3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.794 10.989 -4.547 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.745 12.342 -4.174 1.00 0.00 H new ATOM 826 N LYS A 56 9.209 11.162 -0.764 1.00 0.00 N ATOM 827 CA LYS A 56 10.294 10.318 -0.160 1.00 0.00 C ATOM 828 C LYS A 56 9.700 9.168 0.672 1.00 0.00 C ATOM 829 O LYS A 56 10.207 8.062 0.675 1.00 0.00 O ATOM 830 CB LYS A 56 11.185 11.198 0.744 1.00 0.00 C ATOM 831 CG LYS A 56 12.097 12.130 -0.105 1.00 0.00 C ATOM 832 CD LYS A 56 13.597 11.961 0.275 1.00 0.00 C ATOM 833 CE LYS A 56 14.233 10.706 -0.394 1.00 0.00 C ATOM 834 NZ LYS A 56 13.596 9.422 0.026 1.00 0.00 N ATOM 0 H LYS A 56 9.363 12.167 -0.682 1.00 0.00 H new ATOM 0 HA LYS A 56 10.887 9.889 -0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 56 10.558 11.799 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.801 10.563 1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 56 11.961 11.908 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 56 11.798 13.167 0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 56 14.149 12.851 -0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.689 11.880 1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.157 10.803 -1.477 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.295 10.673 -0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.217 8.627 -0.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 13.446 9.429 1.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.681 9.314 -0.457 1.00 0.00 H new ATOM 848 N LYS A 57 8.619 9.480 1.350 1.00 0.00 N ATOM 849 CA LYS A 57 7.936 8.454 2.207 1.00 0.00 C ATOM 850 C LYS A 57 7.311 7.446 1.249 1.00 0.00 C ATOM 851 O LYS A 57 7.628 6.276 1.303 1.00 0.00 O ATOM 852 CB LYS A 57 6.824 9.126 3.072 1.00 0.00 C ATOM 853 CG LYS A 57 7.298 9.476 4.501 1.00 0.00 C ATOM 854 CD LYS A 57 8.581 10.339 4.484 1.00 0.00 C ATOM 855 CE LYS A 57 8.788 10.977 5.872 1.00 0.00 C ATOM 856 NZ LYS A 57 7.726 11.991 6.137 1.00 0.00 N ATOM 0 H LYS A 57 8.180 10.401 1.347 1.00 0.00 H new ATOM 0 HA LYS A 57 8.640 7.976 2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.485 10.035 2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.966 8.457 3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.507 10.011 5.026 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.485 8.558 5.057 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.442 9.724 4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.500 11.115 3.723 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.765 10.206 6.642 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.770 11.447 5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.083 12.699 6.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.464 12.460 5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.890 11.521 6.540 1.00 0.00 H new ATOM 870 N ALA A 58 6.438 7.944 0.405 1.00 0.00 N ATOM 871 CA ALA A 58 5.743 7.077 -0.607 1.00 0.00 C ATOM 872 C ALA A 58 6.706 6.036 -1.166 1.00 0.00 C ATOM 873 O ALA A 58 6.421 4.856 -1.174 1.00 0.00 O ATOM 874 CB ALA A 58 5.224 7.930 -1.753 1.00 0.00 C ATOM 0 H ALA A 58 6.172 8.928 0.372 1.00 0.00 H new ATOM 0 HA ALA A 58 4.912 6.574 -0.113 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.722 7.294 -2.482 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.519 8.667 -1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.058 8.442 -2.232 1.00 0.00 H new ATOM 880 N ALA A 59 7.831 6.541 -1.618 1.00 0.00 N ATOM 881 CA ALA A 59 8.900 5.676 -2.199 1.00 0.00 C ATOM 882 C ALA A 59 9.172 4.531 -1.217 1.00 0.00 C ATOM 883 O ALA A 59 8.880 3.406 -1.542 1.00 0.00 O ATOM 884 CB ALA A 59 10.175 6.517 -2.416 1.00 0.00 C ATOM 0 H ALA A 59 8.054 7.536 -1.607 1.00 0.00 H new ATOM 0 HA ALA A 59 8.589 5.268 -3.161 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.958 5.888 -2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.958 7.337 -3.100 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.512 6.921 -1.461 1.00 0.00 H new ATOM 890 N LYS A 60 9.710 4.848 -0.062 1.00 0.00 N ATOM 891 CA LYS A 60 10.029 3.840 1.002 1.00 0.00 C ATOM 892 C LYS A 60 8.961 2.729 1.083 1.00 0.00 C ATOM 893 O LYS A 60 9.268 1.555 1.113 1.00 0.00 O ATOM 894 CB LYS A 60 10.121 4.566 2.362 1.00 0.00 C ATOM 895 CG LYS A 60 10.717 3.613 3.432 1.00 0.00 C ATOM 896 CD LYS A 60 10.464 4.164 4.858 1.00 0.00 C ATOM 897 CE LYS A 60 11.161 5.522 5.089 1.00 0.00 C ATOM 898 NZ LYS A 60 12.639 5.390 4.943 1.00 0.00 N ATOM 0 H LYS A 60 9.951 5.805 0.196 1.00 0.00 H new ATOM 0 HA LYS A 60 10.978 3.366 0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 60 10.744 5.455 2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.131 4.901 2.672 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.270 2.624 3.334 1.00 0.00 H new ATOM 0 HG3 LYS A 60 11.788 3.497 3.266 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.392 4.276 5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.822 3.444 5.593 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.785 6.255 4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.921 5.894 6.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.101 6.252 5.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.970 4.570 5.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.878 5.256 3.940 1.00 0.00 H new ATOM 912 N LEU A 61 7.725 3.156 1.115 1.00 0.00 N ATOM 913 CA LEU A 61 6.573 2.193 1.198 1.00 0.00 C ATOM 914 C LEU A 61 6.444 1.310 -0.037 1.00 0.00 C ATOM 915 O LEU A 61 6.486 0.099 0.071 1.00 0.00 O ATOM 916 CB LEU A 61 5.274 2.985 1.387 1.00 0.00 C ATOM 917 CG LEU A 61 5.445 4.022 2.518 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.081 4.633 2.816 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.078 3.402 3.789 1.00 0.00 C ATOM 0 H LEU A 61 7.457 4.140 1.087 1.00 0.00 H new ATOM 0 HA LEU A 61 6.762 1.534 2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.008 3.489 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.456 2.305 1.627 1.00 0.00 H new ATOM 0 HG LEU A 61 6.136 4.798 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.179 5.370 3.613 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.696 5.118 1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.392 3.849 3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.178 4.169 4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.440 2.600 4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.062 3.000 3.547 1.00 0.00 H new ATOM 931 N LYS A 62 6.287 1.928 -1.185 1.00 0.00 N ATOM 932 CA LYS A 62 6.156 1.135 -2.449 1.00 0.00 C ATOM 933 C LYS A 62 7.333 0.169 -2.476 1.00 0.00 C ATOM 934 O LYS A 62 7.174 -1.009 -2.700 1.00 0.00 O ATOM 935 CB LYS A 62 6.201 2.082 -3.666 1.00 0.00 C ATOM 936 CG LYS A 62 4.962 3.010 -3.619 1.00 0.00 C ATOM 937 CD LYS A 62 4.875 3.960 -4.846 1.00 0.00 C ATOM 938 CE LYS A 62 4.567 3.191 -6.161 1.00 0.00 C ATOM 939 NZ LYS A 62 5.760 2.442 -6.656 1.00 0.00 N ATOM 0 H LYS A 62 6.244 2.941 -1.301 1.00 0.00 H new ATOM 0 HA LYS A 62 5.211 0.594 -2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.117 2.673 -3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.208 1.507 -4.592 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.059 2.401 -3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.993 3.605 -2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.099 4.705 -4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.816 4.499 -4.954 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.745 2.495 -5.992 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.236 3.895 -6.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.863 2.591 -7.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.612 2.785 -6.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.637 1.427 -6.464 1.00 0.00 H new ATOM 953 N GLU A 63 8.486 0.728 -2.230 1.00 0.00 N ATOM 954 CA GLU A 63 9.770 -0.017 -2.198 1.00 0.00 C ATOM 955 C GLU A 63 9.647 -1.228 -1.274 1.00 0.00 C ATOM 956 O GLU A 63 10.022 -2.321 -1.651 1.00 0.00 O ATOM 957 CB GLU A 63 10.876 0.977 -1.716 1.00 0.00 C ATOM 958 CG GLU A 63 11.341 1.862 -2.900 1.00 0.00 C ATOM 959 CD GLU A 63 11.996 0.982 -3.982 1.00 0.00 C ATOM 960 OE1 GLU A 63 13.022 0.408 -3.657 1.00 0.00 O ATOM 961 OE2 GLU A 63 11.440 0.925 -5.068 1.00 0.00 O ATOM 0 H GLU A 63 8.590 1.725 -2.040 1.00 0.00 H new ATOM 0 HA GLU A 63 10.033 -0.399 -3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 63 10.489 1.603 -0.912 1.00 0.00 H new ATOM 0 HB3 GLU A 63 11.723 0.424 -1.310 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.491 2.399 -3.320 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.050 2.612 -2.549 1.00 0.00 H new ATOM 968 N LYS A 64 9.114 -1.006 -0.095 1.00 0.00 N ATOM 969 CA LYS A 64 8.956 -2.131 0.878 1.00 0.00 C ATOM 970 C LYS A 64 8.200 -3.274 0.192 1.00 0.00 C ATOM 971 O LYS A 64 8.637 -4.405 0.175 1.00 0.00 O ATOM 972 CB LYS A 64 8.173 -1.610 2.116 1.00 0.00 C ATOM 973 CG LYS A 64 8.960 -1.988 3.399 1.00 0.00 C ATOM 974 CD LYS A 64 8.209 -1.534 4.681 1.00 0.00 C ATOM 975 CE LYS A 64 8.622 -0.112 5.144 1.00 0.00 C ATOM 976 NZ LYS A 64 8.255 0.938 4.155 1.00 0.00 N ATOM 0 H LYS A 64 8.783 -0.098 0.233 1.00 0.00 H new ATOM 0 HA LYS A 64 9.927 -2.503 1.207 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.046 -0.529 2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.175 -2.047 2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 64 9.114 -3.067 3.429 1.00 0.00 H new ATOM 0 HG3 LYS A 64 9.947 -1.526 3.371 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.135 -1.553 4.494 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.406 -2.245 5.484 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.144 0.109 6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.698 -0.087 5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.395 1.878 4.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.856 0.845 3.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.257 0.826 3.884 1.00 0.00 H new ATOM 990 N TYR A 65 7.076 -2.921 -0.374 1.00 0.00 N ATOM 991 CA TYR A 65 6.228 -3.911 -1.078 1.00 0.00 C ATOM 992 C TYR A 65 7.055 -4.586 -2.161 1.00 0.00 C ATOM 993 O TYR A 65 7.200 -5.787 -2.149 1.00 0.00 O ATOM 994 CB TYR A 65 5.003 -3.113 -1.612 1.00 0.00 C ATOM 995 CG TYR A 65 4.277 -3.758 -2.810 1.00 0.00 C ATOM 996 CD1 TYR A 65 3.771 -5.041 -2.766 1.00 0.00 C ATOM 997 CD2 TYR A 65 4.115 -3.027 -3.971 1.00 0.00 C ATOM 998 CE1 TYR A 65 3.118 -5.583 -3.850 1.00 0.00 C ATOM 999 CE2 TYR A 65 3.463 -3.567 -5.059 1.00 0.00 C ATOM 1000 CZ TYR A 65 2.962 -4.848 -5.005 1.00 0.00 C ATOM 1001 OH TYR A 65 2.308 -5.384 -6.097 1.00 0.00 O ATOM 0 H TYR A 65 6.709 -1.969 -0.375 1.00 0.00 H new ATOM 0 HA TYR A 65 5.867 -4.719 -0.442 1.00 0.00 H new ATOM 0 HB2 TYR A 65 4.288 -2.986 -0.799 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.336 -2.116 -1.902 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.889 -5.629 -1.868 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.504 -2.021 -4.027 1.00 0.00 H new ATOM 0 HE1 TYR A 65 2.727 -6.588 -3.795 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.345 -2.982 -5.959 1.00 0.00 H new ATOM 0 HH TYR A 65 2.289 -4.726 -6.823 1.00 0.00 H new ATOM 1011 N GLU A 66 7.587 -3.808 -3.060 1.00 0.00 N ATOM 1012 CA GLU A 66 8.416 -4.364 -4.169 1.00 0.00 C ATOM 1013 C GLU A 66 9.555 -5.293 -3.718 1.00 0.00 C ATOM 1014 O GLU A 66 10.022 -6.102 -4.490 1.00 0.00 O ATOM 1015 CB GLU A 66 9.059 -3.252 -4.967 1.00 0.00 C ATOM 1016 CG GLU A 66 7.995 -2.280 -5.493 1.00 0.00 C ATOM 1017 CD GLU A 66 8.521 -1.543 -6.736 1.00 0.00 C ATOM 1018 OE1 GLU A 66 9.479 -0.804 -6.578 1.00 0.00 O ATOM 1019 OE2 GLU A 66 7.931 -1.764 -7.782 1.00 0.00 O ATOM 0 H GLU A 66 7.482 -2.794 -3.075 1.00 0.00 H new ATOM 0 HA GLU A 66 7.709 -4.948 -4.759 1.00 0.00 H new ATOM 0 HB2 GLU A 66 9.773 -2.715 -4.343 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.619 -3.673 -5.802 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.085 -2.825 -5.742 1.00 0.00 H new ATOM 0 HG3 GLU A 66 7.734 -1.560 -4.717 1.00 0.00 H new ATOM 1026 N LYS A 67 9.960 -5.142 -2.484 1.00 0.00 N ATOM 1027 CA LYS A 67 11.064 -5.972 -1.914 1.00 0.00 C ATOM 1028 C LYS A 67 10.560 -7.241 -1.248 1.00 0.00 C ATOM 1029 O LYS A 67 11.188 -8.278 -1.292 1.00 0.00 O ATOM 1030 CB LYS A 67 11.830 -5.114 -0.884 1.00 0.00 C ATOM 1031 CG LYS A 67 13.089 -4.491 -1.506 1.00 0.00 C ATOM 1032 CD LYS A 67 12.785 -3.564 -2.708 1.00 0.00 C ATOM 1033 CE LYS A 67 14.122 -3.047 -3.269 1.00 0.00 C ATOM 1034 NZ LYS A 67 13.891 -2.206 -4.477 1.00 0.00 N ATOM 0 H LYS A 67 9.564 -4.464 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 67 11.713 -6.284 -2.732 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.179 -4.325 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.110 -5.730 -0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 67 13.619 -3.922 -0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 67 13.758 -5.288 -1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 67 12.235 -4.107 -3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.156 -2.730 -2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 67 14.642 -2.465 -2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 67 14.767 -3.889 -3.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 14.777 -2.119 -5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 13.166 -2.650 -5.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 13.568 -1.261 -4.186 1.00 0.00 H new ATOM 1048 N ASP A 68 9.419 -7.089 -0.657 1.00 0.00 N ATOM 1049 CA ASP A 68 8.739 -8.188 0.061 1.00 0.00 C ATOM 1050 C ASP A 68 7.852 -8.971 -0.876 1.00 0.00 C ATOM 1051 O ASP A 68 7.397 -10.050 -0.547 1.00 0.00 O ATOM 1052 CB ASP A 68 7.898 -7.601 1.152 1.00 0.00 C ATOM 1053 CG ASP A 68 8.776 -6.995 2.266 1.00 0.00 C ATOM 1054 OD1 ASP A 68 9.564 -7.750 2.810 1.00 0.00 O ATOM 1055 OD2 ASP A 68 8.613 -5.812 2.519 1.00 0.00 O ATOM 0 H ASP A 68 8.907 -6.207 -0.642 1.00 0.00 H new ATOM 0 HA ASP A 68 9.491 -8.861 0.473 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.247 -6.831 0.739 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.253 -8.372 1.573 1.00 0.00 H new ATOM 1060 N ILE A 69 7.641 -8.390 -2.021 1.00 0.00 N ATOM 1061 CA ILE A 69 6.785 -9.057 -3.024 1.00 0.00 C ATOM 1062 C ILE A 69 7.805 -9.803 -3.872 1.00 0.00 C ATOM 1063 O ILE A 69 7.590 -10.926 -4.278 1.00 0.00 O ATOM 1064 CB ILE A 69 6.009 -7.962 -3.807 1.00 0.00 C ATOM 1065 CG1 ILE A 69 4.725 -8.518 -4.444 1.00 0.00 C ATOM 1066 CG2 ILE A 69 6.876 -7.283 -4.876 1.00 0.00 C ATOM 1067 CD1 ILE A 69 4.930 -9.888 -5.096 1.00 0.00 C ATOM 0 H ILE A 69 8.024 -7.487 -2.301 1.00 0.00 H new ATOM 0 HA ILE A 69 6.023 -9.733 -2.636 1.00 0.00 H new ATOM 0 HB ILE A 69 5.732 -7.206 -3.072 1.00 0.00 H new ATOM 0 HG12 ILE A 69 3.951 -8.596 -3.681 1.00 0.00 H new ATOM 0 HG13 ILE A 69 4.363 -7.815 -5.194 1.00 0.00 H new ATOM 0 HG21 ILE A 69 6.288 -6.526 -5.395 1.00 0.00 H new ATOM 0 HG22 ILE A 69 7.736 -6.811 -4.401 1.00 0.00 H new ATOM 0 HG23 ILE A 69 7.221 -8.029 -5.592 1.00 0.00 H new ATOM 0 HD11 ILE A 69 3.990 -10.229 -5.529 1.00 0.00 H new ATOM 0 HD12 ILE A 69 5.683 -9.809 -5.880 1.00 0.00 H new ATOM 0 HD13 ILE A 69 5.264 -10.603 -4.344 1.00 0.00 H new ATOM 1079 N ALA A 70 8.910 -9.150 -4.112 1.00 0.00 N ATOM 1080 CA ALA A 70 9.983 -9.786 -4.927 1.00 0.00 C ATOM 1081 C ALA A 70 10.438 -11.013 -4.126 1.00 0.00 C ATOM 1082 O ALA A 70 10.861 -12.007 -4.680 1.00 0.00 O ATOM 1083 CB ALA A 70 11.149 -8.812 -5.113 1.00 0.00 C ATOM 0 H ALA A 70 9.115 -8.208 -3.780 1.00 0.00 H new ATOM 0 HA ALA A 70 9.629 -10.062 -5.920 1.00 0.00 H new ATOM 0 HB1 ALA A 70 11.928 -9.287 -5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 70 10.796 -7.916 -5.623 1.00 0.00 H new ATOM 0 HB3 ALA A 70 11.554 -8.539 -4.139 1.00 0.00 H new ATOM 1089 N ALA A 71 10.309 -10.884 -2.827 1.00 0.00 N ATOM 1090 CA ALA A 71 10.700 -11.972 -1.894 1.00 0.00 C ATOM 1091 C ALA A 71 9.570 -13.006 -1.888 1.00 0.00 C ATOM 1092 O ALA A 71 9.823 -14.195 -1.904 1.00 0.00 O ATOM 1093 CB ALA A 71 10.900 -11.380 -0.493 1.00 0.00 C ATOM 0 H ALA A 71 9.940 -10.049 -2.371 1.00 0.00 H new ATOM 0 HA ALA A 71 11.631 -12.446 -2.203 1.00 0.00 H new ATOM 0 HB1 ALA A 71 11.187 -12.172 0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.685 -10.624 -0.526 1.00 0.00 H new ATOM 0 HB3 ALA A 71 9.970 -10.923 -0.155 1.00 0.00 H new ATOM 1099 N TYR A 72 8.357 -12.508 -1.864 1.00 0.00 N ATOM 1100 CA TYR A 72 7.154 -13.397 -1.860 1.00 0.00 C ATOM 1101 C TYR A 72 7.193 -14.367 -3.049 1.00 0.00 C ATOM 1102 O TYR A 72 6.918 -15.543 -2.917 1.00 0.00 O ATOM 1103 CB TYR A 72 5.909 -12.511 -1.936 1.00 0.00 C ATOM 1104 CG TYR A 72 4.632 -13.343 -2.134 1.00 0.00 C ATOM 1105 CD1 TYR A 72 4.232 -14.279 -1.200 1.00 0.00 C ATOM 1106 CD2 TYR A 72 3.866 -13.156 -3.269 1.00 0.00 C ATOM 1107 CE1 TYR A 72 3.084 -15.015 -1.405 1.00 0.00 C ATOM 1108 CE2 TYR A 72 2.719 -13.889 -3.470 1.00 0.00 C ATOM 1109 CZ TYR A 72 2.322 -14.824 -2.539 1.00 0.00 C ATOM 1110 OH TYR A 72 1.177 -15.567 -2.740 1.00 0.00 O ATOM 0 H TYR A 72 8.148 -11.510 -1.847 1.00 0.00 H new ATOM 0 HA TYR A 72 7.136 -13.994 -0.948 1.00 0.00 H new ATOM 0 HB2 TYR A 72 5.823 -11.924 -1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 72 6.015 -11.804 -2.759 1.00 0.00 H new ATOM 0 HD1 TYR A 72 4.820 -14.435 -0.307 1.00 0.00 H new ATOM 0 HD2 TYR A 72 4.171 -12.427 -4.006 1.00 0.00 H new ATOM 0 HE1 TYR A 72 2.779 -15.747 -0.672 1.00 0.00 H new ATOM 0 HE2 TYR A 72 2.128 -13.731 -4.360 1.00 0.00 H new ATOM 0 HH TYR A 72 0.574 -15.083 -3.342 1.00 0.00 H new ATOM 1120 N ARG A 73 7.548 -13.806 -4.175 1.00 0.00 N ATOM 1121 CA ARG A 73 7.640 -14.569 -5.448 1.00 0.00 C ATOM 1122 C ARG A 73 8.965 -15.319 -5.520 1.00 0.00 C ATOM 1123 O ARG A 73 9.113 -16.225 -6.318 1.00 0.00 O ATOM 1124 CB ARG A 73 7.492 -13.557 -6.608 1.00 0.00 C ATOM 1125 CG ARG A 73 6.022 -13.043 -6.633 1.00 0.00 C ATOM 1126 CD ARG A 73 5.292 -13.589 -7.879 1.00 0.00 C ATOM 1127 NE ARG A 73 5.655 -12.717 -9.040 1.00 0.00 N ATOM 1128 CZ ARG A 73 6.388 -13.169 -10.021 1.00 0.00 C ATOM 1129 NH1 ARG A 73 5.892 -14.052 -10.843 1.00 0.00 N ATOM 1130 NH2 ARG A 73 7.604 -12.711 -10.139 1.00 0.00 N ATOM 0 H ARG A 73 7.785 -12.818 -4.264 1.00 0.00 H new ATOM 0 HA ARG A 73 6.851 -15.318 -5.513 1.00 0.00 H new ATOM 0 HB2 ARG A 73 8.182 -12.724 -6.474 1.00 0.00 H new ATOM 0 HB3 ARG A 73 7.744 -14.030 -7.557 1.00 0.00 H new ATOM 0 HG2 ARG A 73 5.502 -13.360 -5.729 1.00 0.00 H new ATOM 0 HG3 ARG A 73 6.009 -11.953 -6.643 1.00 0.00 H new ATOM 0 HD2 ARG A 73 5.584 -14.622 -8.071 1.00 0.00 H new ATOM 0 HD3 ARG A 73 4.213 -13.586 -7.722 1.00 0.00 H new ATOM 0 HE ARG A 73 5.324 -11.753 -9.065 1.00 0.00 H new ATOM 0 HH11 ARG A 73 4.936 -14.386 -10.717 1.00 0.00 H new ATOM 0 HH12 ARG A 73 6.460 -14.409 -11.611 1.00 0.00 H new ATOM 0 HH21 ARG A 73 7.956 -12.021 -9.476 1.00 0.00 H new ATOM 0 HH22 ARG A 73 8.203 -13.043 -10.895 1.00 0.00 H new ATOM 1144 N ALA A 74 9.884 -14.919 -4.678 1.00 0.00 N ATOM 1145 CA ALA A 74 11.218 -15.583 -4.649 1.00 0.00 C ATOM 1146 C ALA A 74 11.292 -16.589 -3.483 1.00 0.00 C ATOM 1147 O ALA A 74 12.351 -16.850 -2.949 1.00 0.00 O ATOM 1148 CB ALA A 74 12.274 -14.487 -4.505 1.00 0.00 C ATOM 0 H ALA A 74 9.765 -14.159 -4.008 1.00 0.00 H new ATOM 0 HA ALA A 74 11.391 -16.146 -5.566 1.00 0.00 H new ATOM 0 HB1 ALA A 74 13.266 -14.938 -4.480 1.00 0.00 H new ATOM 0 HB2 ALA A 74 12.207 -13.804 -5.352 1.00 0.00 H new ATOM 0 HB3 ALA A 74 12.103 -13.936 -3.580 1.00 0.00 H new ATOM 1154 N LYS A 75 10.138 -17.125 -3.141 1.00 0.00 N ATOM 1155 CA LYS A 75 9.982 -18.128 -2.041 1.00 0.00 C ATOM 1156 C LYS A 75 10.732 -17.623 -0.818 1.00 0.00 C ATOM 1157 O LYS A 75 11.638 -18.238 -0.283 1.00 0.00 O ATOM 1158 CB LYS A 75 10.530 -19.493 -2.555 1.00 0.00 C ATOM 1159 CG LYS A 75 10.305 -20.613 -1.500 1.00 0.00 C ATOM 1160 CD LYS A 75 10.546 -21.988 -2.161 1.00 0.00 C ATOM 1161 CE LYS A 75 10.360 -23.104 -1.117 1.00 0.00 C ATOM 1162 NZ LYS A 75 10.465 -24.441 -1.773 1.00 0.00 N ATOM 0 H LYS A 75 9.260 -16.893 -3.606 1.00 0.00 H new ATOM 0 HA LYS A 75 8.939 -18.267 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.033 -19.761 -3.488 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.594 -19.403 -2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 75 10.983 -20.477 -0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 75 9.291 -20.559 -1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.851 -22.131 -2.989 1.00 0.00 H new ATOM 0 HD3 LYS A 75 11.552 -22.031 -2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 75 11.115 -23.013 -0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 75 9.388 -23.002 -0.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 10.338 -25.188 -1.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 9.728 -24.529 -2.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 11.402 -24.539 -2.214 1.00 0.00 H new ATOM 1176 N GLY A 76 10.287 -16.463 -0.429 1.00 0.00 N ATOM 1177 CA GLY A 76 10.874 -15.778 0.744 1.00 0.00 C ATOM 1178 C GLY A 76 10.509 -16.531 2.021 1.00 0.00 C ATOM 1179 O GLY A 76 11.379 -17.034 2.707 1.00 0.00 O ATOM 0 H GLY A 76 9.529 -15.956 -0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 76 11.958 -15.724 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 76 10.508 -14.753 0.798 1.00 0.00 H new ATOM 1183 N LYS A 77 9.223 -16.591 2.289 1.00 0.00 N ATOM 1184 CA LYS A 77 8.690 -17.294 3.511 1.00 0.00 C ATOM 1185 C LYS A 77 9.375 -16.826 4.827 1.00 0.00 C ATOM 1186 O LYS A 77 10.306 -16.044 4.781 1.00 0.00 O ATOM 1187 CB LYS A 77 8.886 -18.824 3.245 1.00 0.00 C ATOM 1188 CG LYS A 77 7.772 -19.296 2.264 1.00 0.00 C ATOM 1189 CD LYS A 77 6.571 -19.838 3.078 1.00 0.00 C ATOM 1190 CE LYS A 77 5.355 -20.085 2.162 1.00 0.00 C ATOM 1191 NZ LYS A 77 4.747 -18.787 1.744 1.00 0.00 N ATOM 0 H LYS A 77 8.502 -16.173 1.700 1.00 0.00 H new ATOM 0 HA LYS A 77 7.638 -17.053 3.665 1.00 0.00 H new ATOM 0 HB2 LYS A 77 9.872 -19.012 2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 77 8.831 -19.382 4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.453 -18.468 1.631 1.00 0.00 H new ATOM 0 HG3 LYS A 77 8.158 -20.072 1.603 1.00 0.00 H new ATOM 0 HD2 LYS A 77 6.852 -20.767 3.575 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.305 -19.126 3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 77 5.663 -20.650 1.282 1.00 0.00 H new ATOM 0 HE3 LYS A 77 4.614 -20.689 2.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 3.815 -18.962 1.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 4.638 -18.171 2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 5.364 -18.323 1.048 1.00 0.00 H new ATOM 1205 N PRO A 78 8.914 -17.282 5.972 1.00 0.00 N ATOM 1206 CA PRO A 78 9.635 -17.076 7.257 1.00 0.00 C ATOM 1207 C PRO A 78 10.818 -18.055 7.417 1.00 0.00 C ATOM 1208 O PRO A 78 10.924 -18.752 8.407 1.00 0.00 O ATOM 1209 CB PRO A 78 8.533 -17.253 8.299 1.00 0.00 C ATOM 1210 CG PRO A 78 7.702 -18.397 7.678 1.00 0.00 C ATOM 1211 CD PRO A 78 7.632 -18.020 6.181 1.00 0.00 C ATOM 0 HA PRO A 78 10.117 -16.102 7.342 1.00 0.00 H new ATOM 0 HB2 PRO A 78 8.933 -17.521 9.277 1.00 0.00 H new ATOM 0 HB3 PRO A 78 7.945 -16.345 8.433 1.00 0.00 H new ATOM 0 HG2 PRO A 78 8.179 -19.366 7.826 1.00 0.00 H new ATOM 0 HG3 PRO A 78 6.709 -18.459 8.123 1.00 0.00 H new ATOM 0 HD2 PRO A 78 7.563 -18.901 5.544 1.00 0.00 H new ATOM 0 HD3 PRO A 78 6.765 -17.398 5.960 1.00 0.00 H new ATOM 1219 N ASP A 79 11.670 -18.070 6.417 1.00 0.00 N ATOM 1220 CA ASP A 79 12.880 -18.954 6.404 1.00 0.00 C ATOM 1221 C ASP A 79 12.457 -20.430 6.355 1.00 0.00 C ATOM 1222 O ASP A 79 12.560 -21.162 7.323 1.00 0.00 O ATOM 1223 CB ASP A 79 13.745 -18.664 7.674 1.00 0.00 C ATOM 1224 CG ASP A 79 15.160 -19.265 7.504 1.00 0.00 C ATOM 1225 OD1 ASP A 79 15.257 -20.478 7.393 1.00 0.00 O ATOM 1226 OD2 ASP A 79 16.079 -18.461 7.496 1.00 0.00 O ATOM 0 H ASP A 79 11.572 -17.488 5.585 1.00 0.00 H new ATOM 0 HA ASP A 79 13.476 -18.745 5.516 1.00 0.00 H new ATOM 0 HB2 ASP A 79 13.816 -17.589 7.837 1.00 0.00 H new ATOM 0 HB3 ASP A 79 13.265 -19.089 8.555 1.00 0.00 H new ATOM 1231 N ALA A 80 11.981 -20.806 5.199 1.00 0.00 N ATOM 1232 CA ALA A 80 11.523 -22.208 4.959 1.00 0.00 C ATOM 1233 C ALA A 80 12.477 -22.885 3.966 1.00 0.00 C ATOM 1234 O ALA A 80 12.310 -24.042 3.627 1.00 0.00 O ATOM 1235 CB ALA A 80 10.096 -22.158 4.398 1.00 0.00 C ATOM 0 H ALA A 80 11.888 -20.188 4.393 1.00 0.00 H new ATOM 0 HA ALA A 80 11.525 -22.783 5.885 1.00 0.00 H new ATOM 0 HB1 ALA A 80 9.741 -23.172 4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 80 9.439 -21.668 5.117 1.00 0.00 H new ATOM 0 HB3 ALA A 80 10.092 -21.598 3.463 1.00 0.00 H new ATOM 1241 N ALA A 81 13.457 -22.126 3.539 1.00 0.00 N ATOM 1242 CA ALA A 81 14.484 -22.617 2.568 1.00 0.00 C ATOM 1243 C ALA A 81 15.901 -22.518 3.182 1.00 0.00 C ATOM 1244 O ALA A 81 16.007 -21.979 4.274 1.00 0.00 O ATOM 1245 CB ALA A 81 14.377 -21.755 1.303 1.00 0.00 C ATOM 1246 OXT ALA A 81 16.808 -22.988 2.517 1.00 0.00 O ATOM 0 H ALA A 81 13.591 -21.158 3.833 1.00 0.00 H new ATOM 0 HA ALA A 81 14.309 -23.665 2.325 1.00 0.00 H new ATOM 0 HB1 ALA A 81 15.114 -22.088 0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 81 13.377 -21.853 0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 81 14.563 -20.711 1.557 1.00 0.00 H new TER 1252 ALA A 81 HETATM 1253 C1 BME A 82 -8.226 9.052 1.232 1.00 0.00 C HETATM 1254 C2 BME A 82 -7.111 10.085 1.037 1.00 0.00 C HETATM 1255 O1 BME A 82 -7.829 8.334 2.390 1.00 0.00 O HETATM 1256 S2 BME A 82 -6.785 11.226 2.403 1.00 0.00 S HETATM 0 HO1 BME A 82 -7.120 8.827 2.853 1.00 0.00 H new HETATM 0 H22 BME A 82 -6.188 9.547 0.820 1.00 0.00 H new HETATM 0 H21 BME A 82 -7.351 10.677 0.154 1.00 0.00 H new HETATM 0 H12 BME A 82 -9.195 9.532 1.372 1.00 0.00 H new HETATM 0 H11 BME A 82 -8.318 8.395 0.367 1.00 0.00 H new