USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -166:sc= 0.065 (180deg=-0.28) USER MOD Single : A 34 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.03) USER MOD Single : A 35 THR OG1 : rot 180:sc= 1.2 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -170:sc= -0.5 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.0871 K(o=-0.087,f=-1.1) USER MOD Single : A 49 MET CE :methyl 161:sc= -1.09 (180deg=-1.84) USER MOD Single : A 50 GLN : amide:sc= -0.465 X(o=-0.46,f=-0.54) USER MOD Single : A 51 THR OG1 : rot 67:sc= 0.0583 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot -81:sc= 0.396 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN :FLIP amide:sc= -0.501 F(o=-1.8,f=-0.5) USER MOD Single : A 77 SER OG : rot 180:sc= 0.135 USER MOD Single : A 78 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.203) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= -0.0154 USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 26 -2.144 3.779 -11.895 1.00 0.00 N ATOM 16 CA VAL A 26 -1.689 4.152 -10.561 1.00 0.00 C ATOM 17 C VAL A 26 -1.014 2.976 -9.863 1.00 0.00 C ATOM 18 O VAL A 26 -1.643 1.951 -9.602 1.00 0.00 O ATOM 19 CB VAL A 26 -2.856 4.653 -9.688 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.341 5.174 -8.354 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.647 5.727 -10.419 1.00 0.00 C ATOM 0 HA VAL A 26 -0.968 4.960 -10.687 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.523 3.814 -9.490 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.180 5.523 -7.752 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.824 4.373 -7.826 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.651 5.999 -8.528 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.467 6.069 -9.787 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.992 6.567 -10.650 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.050 5.316 -11.345 1.00 0.00 H new ATOM 31 N MET A 27 0.269 3.135 -9.561 1.00 0.00 N ATOM 32 CA MET A 27 1.033 2.090 -8.890 1.00 0.00 C ATOM 33 C MET A 27 1.262 2.447 -7.424 1.00 0.00 C ATOM 34 O MET A 27 1.518 3.604 -7.090 1.00 0.00 O ATOM 35 CB MET A 27 2.371 1.877 -9.602 1.00 0.00 C ATOM 36 CG MET A 27 2.602 0.439 -10.041 1.00 0.00 C ATOM 37 SD MET A 27 3.255 0.320 -11.717 1.00 0.00 S ATOM 38 CE MET A 27 2.081 -0.813 -12.458 1.00 0.00 C ATOM 0 H MET A 27 0.803 3.979 -9.770 1.00 0.00 H new ATOM 0 HA MET A 27 0.461 1.163 -8.930 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.416 2.527 -10.476 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.180 2.180 -8.937 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.296 -0.041 -9.350 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.662 -0.110 -9.982 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.351 -0.987 -13.500 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.096 -1.759 -11.916 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.080 -0.383 -12.410 1.00 0.00 H new ATOM 48 N TRP A 28 1.156 1.449 -6.552 1.00 0.00 N ATOM 49 CA TRP A 28 1.340 1.662 -5.121 1.00 0.00 C ATOM 50 C TRP A 28 2.435 0.760 -4.558 1.00 0.00 C ATOM 51 O TRP A 28 3.119 0.059 -5.299 1.00 0.00 O ATOM 52 CB TRP A 28 0.026 1.416 -4.378 1.00 0.00 C ATOM 53 CG TRP A 28 -1.058 2.377 -4.759 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.767 2.389 -5.925 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.553 3.469 -3.976 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.676 3.419 -5.914 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.564 4.097 -4.728 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.243 3.975 -2.711 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.264 5.204 -4.257 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.938 5.075 -2.244 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.939 5.678 -3.016 1.00 0.00 C ATOM 0 H TRP A 28 0.944 0.486 -6.811 1.00 0.00 H new ATOM 0 HA TRP A 28 1.649 2.697 -4.975 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.312 0.399 -4.579 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.204 1.487 -3.305 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.633 1.691 -6.738 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.328 3.643 -6.666 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.474 3.515 -2.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.036 5.672 -4.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.705 5.476 -1.268 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.465 6.535 -2.623 1.00 0.00 H new ATOM 72 N GLU A 29 2.594 0.794 -3.238 1.00 0.00 N ATOM 73 CA GLU A 29 3.598 -0.010 -2.550 1.00 0.00 C ATOM 74 C GLU A 29 3.164 -0.253 -1.107 1.00 0.00 C ATOM 75 O GLU A 29 2.664 0.657 -0.449 1.00 0.00 O ATOM 76 CB GLU A 29 4.960 0.692 -2.583 1.00 0.00 C ATOM 77 CG GLU A 29 6.030 -0.096 -3.318 1.00 0.00 C ATOM 78 CD GLU A 29 7.195 0.769 -3.764 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.267 1.938 -3.328 1.00 0.00 O ATOM 80 OE2 GLU A 29 8.032 0.278 -4.548 1.00 0.00 O ATOM 0 H GLU A 29 2.033 1.377 -2.618 1.00 0.00 H new ATOM 0 HA GLU A 29 3.693 -0.969 -3.060 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.846 1.666 -3.059 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.291 0.873 -1.561 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.400 -0.890 -2.669 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.586 -0.577 -4.189 1.00 0.00 H new ATOM 87 N TYR A 30 3.341 -1.479 -0.620 1.00 0.00 N ATOM 88 CA TYR A 30 2.942 -1.815 0.744 1.00 0.00 C ATOM 89 C TYR A 30 4.114 -2.342 1.567 1.00 0.00 C ATOM 90 O TYR A 30 5.026 -2.982 1.042 1.00 0.00 O ATOM 91 CB TYR A 30 1.815 -2.852 0.720 1.00 0.00 C ATOM 92 CG TYR A 30 2.254 -4.219 0.241 1.00 0.00 C ATOM 93 CD1 TYR A 30 2.972 -5.069 1.073 1.00 0.00 C ATOM 94 CD2 TYR A 30 1.949 -4.659 -1.040 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.375 -6.318 0.642 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.348 -5.907 -1.480 1.00 0.00 C ATOM 97 CZ TYR A 30 3.061 -6.732 -0.636 1.00 0.00 C ATOM 98 OH TYR A 30 3.460 -7.976 -1.070 1.00 0.00 O ATOM 0 H TYR A 30 3.754 -2.250 -1.144 1.00 0.00 H new ATOM 0 HA TYR A 30 2.589 -0.899 1.218 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.398 -2.945 1.723 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.015 -2.491 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.219 -4.748 2.074 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.391 -4.015 -1.704 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.933 -6.967 1.302 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.103 -6.234 -2.480 1.00 0.00 H new ATOM 0 HH TYR A 30 3.158 -8.113 -1.992 1.00 0.00 H new ATOM 108 N LYS A 31 4.066 -2.074 2.869 1.00 0.00 N ATOM 109 CA LYS A 31 5.101 -2.522 3.794 1.00 0.00 C ATOM 110 C LYS A 31 4.461 -3.080 5.062 1.00 0.00 C ATOM 111 O LYS A 31 3.730 -2.376 5.759 1.00 0.00 O ATOM 112 CB LYS A 31 6.046 -1.368 4.141 1.00 0.00 C ATOM 113 CG LYS A 31 7.097 -1.722 5.181 1.00 0.00 C ATOM 114 CD LYS A 31 7.604 -0.481 5.902 1.00 0.00 C ATOM 115 CE LYS A 31 8.473 0.375 4.995 1.00 0.00 C ATOM 116 NZ LYS A 31 9.910 0.316 5.383 1.00 0.00 N ATOM 0 H LYS A 31 3.314 -1.544 3.310 1.00 0.00 H new ATOM 0 HA LYS A 31 5.681 -3.310 3.314 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.547 -1.036 3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.457 -0.527 4.506 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.674 -2.418 5.905 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.932 -2.231 4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.757 0.107 6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.176 -0.778 6.781 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.362 0.040 3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.129 1.409 5.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.430 1.080 4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.996 0.429 6.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.308 -0.602 5.101 1.00 0.00 H new ATOM 130 N TRP A 32 4.734 -4.347 5.354 1.00 0.00 N ATOM 131 CA TRP A 32 4.179 -4.995 6.537 1.00 0.00 C ATOM 132 C TRP A 32 4.529 -4.215 7.798 1.00 0.00 C ATOM 133 O TRP A 32 3.659 -3.896 8.608 1.00 0.00 O ATOM 134 CB TRP A 32 4.701 -6.428 6.656 1.00 0.00 C ATOM 135 CG TRP A 32 4.266 -7.322 5.536 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.063 -7.892 4.586 1.00 0.00 C ATOM 137 CD2 TRP A 32 2.930 -7.751 5.250 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.305 -8.651 3.727 1.00 0.00 N ATOM 139 CE2 TRP A 32 2.993 -8.581 4.114 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.687 -7.517 5.844 1.00 0.00 C ATOM 141 CZ2 TRP A 32 1.862 -9.175 3.562 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.565 -8.108 5.295 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.659 -8.929 4.164 1.00 0.00 C ATOM 0 H TRP A 32 5.336 -4.945 4.788 1.00 0.00 H new ATOM 0 HA TRP A 32 3.095 -5.017 6.429 1.00 0.00 H new ATOM 0 HB2 TRP A 32 5.790 -6.407 6.690 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.361 -6.852 7.601 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.133 -7.765 4.519 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.661 -9.180 2.931 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.605 -6.886 6.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 1.932 -9.808 2.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.401 -7.934 5.746 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -0.237 -9.377 3.759 1.00 0.00 H new ATOM 154 N GLU A 33 5.811 -3.911 7.955 1.00 0.00 N ATOM 155 CA GLU A 33 6.285 -3.169 9.117 1.00 0.00 C ATOM 156 C GLU A 33 6.222 -1.666 8.863 1.00 0.00 C ATOM 157 O GLU A 33 5.780 -1.222 7.804 1.00 0.00 O ATOM 158 CB GLU A 33 7.718 -3.582 9.464 1.00 0.00 C ATOM 159 CG GLU A 33 7.918 -3.901 10.936 1.00 0.00 C ATOM 160 CD GLU A 33 9.054 -4.878 11.172 1.00 0.00 C ATOM 161 OE1 GLU A 33 9.440 -5.582 10.215 1.00 0.00 O ATOM 162 OE2 GLU A 33 9.558 -4.938 12.312 1.00 0.00 O ATOM 0 H GLU A 33 6.542 -4.167 7.292 1.00 0.00 H new ATOM 0 HA GLU A 33 5.634 -3.405 9.959 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.989 -4.455 8.871 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.398 -2.779 9.179 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.119 -2.978 11.480 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.996 -4.317 11.342 1.00 0.00 H new ATOM 169 N ASN A 34 6.668 -0.888 9.844 1.00 0.00 N ATOM 170 CA ASN A 34 6.664 0.565 9.731 1.00 0.00 C ATOM 171 C ASN A 34 8.061 1.130 9.970 1.00 0.00 C ATOM 172 O ASN A 34 8.220 2.168 10.611 1.00 0.00 O ATOM 173 CB ASN A 34 5.674 1.176 10.725 1.00 0.00 C ATOM 174 CG ASN A 34 5.756 0.534 12.097 1.00 0.00 C ATOM 175 OD1 ASN A 34 6.478 1.008 12.974 1.00 0.00 O ATOM 176 ND2 ASN A 34 5.015 -0.551 12.287 1.00 0.00 N ATOM 0 H ASN A 34 7.037 -1.241 10.727 1.00 0.00 H new ATOM 0 HA ASN A 34 6.353 0.825 8.719 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.868 2.245 10.816 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.661 1.068 10.337 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.030 -1.027 13.189 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.431 -0.909 11.531 1.00 0.00 H new ATOM 183 N THR A 35 9.068 0.436 9.451 1.00 0.00 N ATOM 184 CA THR A 35 10.453 0.863 9.607 1.00 0.00 C ATOM 185 C THR A 35 10.964 1.529 8.333 1.00 0.00 C ATOM 186 O THR A 35 10.187 1.857 7.437 1.00 0.00 O ATOM 187 CB THR A 35 11.346 -0.330 9.959 1.00 0.00 C ATOM 188 OG1 THR A 35 11.761 -1.012 8.788 1.00 0.00 O ATOM 189 CG2 THR A 35 10.672 -1.340 10.860 1.00 0.00 C ATOM 0 H THR A 35 8.950 -0.426 8.918 1.00 0.00 H new ATOM 0 HA THR A 35 10.490 1.588 10.420 1.00 0.00 H new ATOM 0 HB THR A 35 12.196 0.097 10.491 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.332 -1.769 9.035 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.361 -2.158 11.069 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.385 -0.859 11.795 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.783 -1.732 10.366 1.00 0.00 H new ATOM 197 N GLY A 36 12.277 1.713 8.258 1.00 0.00 N ATOM 198 CA GLY A 36 12.876 2.325 7.087 1.00 0.00 C ATOM 199 C GLY A 36 13.580 1.312 6.203 1.00 0.00 C ATOM 200 O GLY A 36 14.049 1.649 5.116 1.00 0.00 O ATOM 0 H GLY A 36 12.938 1.449 8.988 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.103 2.832 6.510 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.589 3.086 7.403 1.00 0.00 H new ATOM 204 N ASP A 37 13.656 0.066 6.670 1.00 0.00 N ATOM 205 CA ASP A 37 14.308 -0.997 5.914 1.00 0.00 C ATOM 206 C ASP A 37 13.330 -2.121 5.575 1.00 0.00 C ATOM 207 O ASP A 37 13.580 -2.915 4.668 1.00 0.00 O ATOM 208 CB ASP A 37 15.491 -1.559 6.704 1.00 0.00 C ATOM 209 CG ASP A 37 16.529 -2.206 5.807 1.00 0.00 C ATOM 210 OD1 ASP A 37 16.697 -1.740 4.661 1.00 0.00 O ATOM 211 OD2 ASP A 37 17.173 -3.180 6.252 1.00 0.00 O ATOM 0 H ASP A 37 13.274 -0.230 7.568 1.00 0.00 H new ATOM 0 HA ASP A 37 14.669 -0.567 4.980 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.958 -0.756 7.275 1.00 0.00 H new ATOM 0 HB3 ASP A 37 15.128 -2.293 7.424 1.00 0.00 H new ATOM 216 N ALA A 38 12.215 -2.188 6.307 1.00 0.00 N ATOM 217 CA ALA A 38 11.205 -3.220 6.078 1.00 0.00 C ATOM 218 C ALA A 38 10.924 -3.408 4.590 1.00 0.00 C ATOM 219 O ALA A 38 11.127 -2.494 3.790 1.00 0.00 O ATOM 220 CB ALA A 38 9.920 -2.869 6.811 1.00 0.00 C ATOM 0 H ALA A 38 11.991 -1.540 7.062 1.00 0.00 H new ATOM 0 HA ALA A 38 11.596 -4.160 6.467 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.176 -3.645 6.633 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.119 -2.796 7.880 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.542 -1.914 6.446 1.00 0.00 H new ATOM 226 N GLU A 39 10.458 -4.598 4.225 1.00 0.00 N ATOM 227 CA GLU A 39 10.150 -4.907 2.834 1.00 0.00 C ATOM 228 C GLU A 39 9.252 -3.842 2.222 1.00 0.00 C ATOM 229 O GLU A 39 8.286 -3.392 2.841 1.00 0.00 O ATOM 230 CB GLU A 39 9.480 -6.279 2.718 1.00 0.00 C ATOM 231 CG GLU A 39 8.532 -6.599 3.864 1.00 0.00 C ATOM 232 CD GLU A 39 9.156 -7.514 4.899 1.00 0.00 C ATOM 233 OE1 GLU A 39 10.396 -7.480 5.052 1.00 0.00 O ATOM 234 OE2 GLU A 39 8.406 -8.264 5.559 1.00 0.00 O ATOM 0 H GLU A 39 10.285 -5.365 4.875 1.00 0.00 H new ATOM 0 HA GLU A 39 11.091 -4.925 2.285 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.928 -6.325 1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.252 -7.047 2.672 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.223 -5.671 4.344 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.632 -7.067 3.466 1.00 0.00 H new ATOM 241 N LEU A 40 9.583 -3.441 1.005 1.00 0.00 N ATOM 242 CA LEU A 40 8.815 -2.422 0.298 1.00 0.00 C ATOM 243 C LEU A 40 8.291 -2.955 -1.030 1.00 0.00 C ATOM 244 O LEU A 40 8.842 -2.663 -2.091 1.00 0.00 O ATOM 245 CB LEU A 40 9.676 -1.180 0.062 1.00 0.00 C ATOM 246 CG LEU A 40 8.928 0.152 0.138 1.00 0.00 C ATOM 247 CD1 LEU A 40 7.826 0.203 -0.909 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.353 0.365 1.530 1.00 0.00 C ATOM 0 H LEU A 40 10.380 -3.805 0.483 1.00 0.00 H new ATOM 0 HA LEU A 40 7.961 -2.151 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.481 -1.170 0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.142 -1.262 -0.920 1.00 0.00 H new ATOM 0 HG LEU A 40 9.635 0.956 -0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.304 1.157 -0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.263 0.098 -1.902 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.121 -0.610 -0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.825 1.318 1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.660 -0.443 1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.162 0.373 2.261 1.00 0.00 H new ATOM 260 N TYR A 41 7.217 -3.732 -0.960 1.00 0.00 N ATOM 261 CA TYR A 41 6.605 -4.303 -2.154 1.00 0.00 C ATOM 262 C TYR A 41 5.297 -3.591 -2.467 1.00 0.00 C ATOM 263 O TYR A 41 5.069 -2.473 -2.014 1.00 0.00 O ATOM 264 CB TYR A 41 6.352 -5.801 -1.966 1.00 0.00 C ATOM 265 CG TYR A 41 7.487 -6.533 -1.285 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.811 -6.242 -1.593 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.235 -7.514 -0.335 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.850 -6.910 -0.973 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.269 -8.184 0.290 1.00 0.00 C ATOM 270 CZ TYR A 41 9.574 -7.879 -0.032 1.00 0.00 C ATOM 271 OH TYR A 41 10.607 -8.545 0.586 1.00 0.00 O ATOM 0 H TYR A 41 6.751 -3.982 -0.088 1.00 0.00 H new ATOM 0 HA TYR A 41 7.292 -4.168 -2.989 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.443 -5.935 -1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.173 -6.255 -2.941 1.00 0.00 H new ATOM 0 HD1 TYR A 41 9.031 -5.482 -2.328 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.214 -7.757 -0.081 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.873 -6.674 -1.225 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.056 -8.943 1.028 1.00 0.00 H new ATOM 0 HH TYR A 41 10.243 -9.195 1.223 1.00 0.00 H new ATOM 281 N GLY A 42 4.439 -4.245 -3.240 1.00 0.00 N ATOM 282 CA GLY A 42 3.165 -3.659 -3.589 1.00 0.00 C ATOM 283 C GLY A 42 3.181 -2.837 -4.868 1.00 0.00 C ATOM 284 O GLY A 42 2.228 -2.100 -5.119 1.00 0.00 O ATOM 0 H GLY A 42 4.606 -5.172 -3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.429 -4.456 -3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.834 -3.024 -2.767 1.00 0.00 H new ATOM 288 N PRO A 43 4.225 -2.933 -5.721 1.00 0.00 N ATOM 289 CA PRO A 43 4.273 -2.167 -6.969 1.00 0.00 C ATOM 290 C PRO A 43 3.273 -2.686 -7.995 1.00 0.00 C ATOM 291 O PRO A 43 3.634 -3.023 -9.122 1.00 0.00 O ATOM 292 CB PRO A 43 5.705 -2.362 -7.463 1.00 0.00 C ATOM 293 CG PRO A 43 6.142 -3.654 -6.869 1.00 0.00 C ATOM 294 CD PRO A 43 5.418 -3.788 -5.556 1.00 0.00 C ATOM 0 HA PRO A 43 4.010 -1.120 -6.816 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.747 -2.394 -8.552 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.348 -1.542 -7.143 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.902 -4.486 -7.531 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.222 -3.667 -6.720 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.143 -4.823 -5.355 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.036 -3.455 -4.723 1.00 0.00 H new ATOM 302 N PHE A 44 2.010 -2.746 -7.587 1.00 0.00 N ATOM 303 CA PHE A 44 0.941 -3.221 -8.451 1.00 0.00 C ATOM 304 C PHE A 44 -0.140 -2.155 -8.583 1.00 0.00 C ATOM 305 O PHE A 44 -0.170 -1.191 -7.818 1.00 0.00 O ATOM 306 CB PHE A 44 0.348 -4.518 -7.895 1.00 0.00 C ATOM 307 CG PHE A 44 1.381 -5.450 -7.318 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.813 -5.301 -6.010 1.00 0.00 C ATOM 309 CD2 PHE A 44 1.920 -6.471 -8.085 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.763 -6.153 -5.476 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.871 -7.326 -7.555 1.00 0.00 C ATOM 312 CZ PHE A 44 3.292 -7.165 -6.249 1.00 0.00 C ATOM 0 H PHE A 44 1.702 -2.469 -6.655 1.00 0.00 H new ATOM 0 HA PHE A 44 1.352 -3.424 -9.440 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.381 -4.273 -7.123 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.191 -5.033 -8.691 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.403 -4.510 -5.400 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.595 -6.601 -9.107 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.090 -6.026 -4.455 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.284 -8.118 -8.162 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.034 -7.831 -5.834 1.00 0.00 H new ATOM 322 N THR A 45 -1.020 -2.326 -9.560 1.00 0.00 N ATOM 323 CA THR A 45 -2.095 -1.367 -9.791 1.00 0.00 C ATOM 324 C THR A 45 -3.025 -1.290 -8.588 1.00 0.00 C ATOM 325 O THR A 45 -3.213 -2.275 -7.874 1.00 0.00 O ATOM 326 CB THR A 45 -2.890 -1.743 -11.043 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.820 -2.772 -10.756 1.00 0.00 O ATOM 328 CG2 THR A 45 -2.022 -2.214 -12.190 1.00 0.00 C ATOM 0 H THR A 45 -1.012 -3.117 -10.204 1.00 0.00 H new ATOM 0 HA THR A 45 -1.642 -0.387 -9.941 1.00 0.00 H new ATOM 0 HB THR A 45 -3.395 -0.826 -11.348 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.205 -3.108 -11.592 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.652 -2.464 -13.044 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.328 -1.422 -12.470 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.461 -3.096 -11.883 1.00 0.00 H new ATOM 336 N SER A 46 -3.617 -0.113 -8.373 1.00 0.00 N ATOM 337 CA SER A 46 -4.540 0.088 -7.259 1.00 0.00 C ATOM 338 C SER A 46 -5.525 -1.072 -7.177 1.00 0.00 C ATOM 339 O SER A 46 -5.973 -1.452 -6.095 1.00 0.00 O ATOM 340 CB SER A 46 -5.297 1.409 -7.424 1.00 0.00 C ATOM 341 OG SER A 46 -6.469 1.430 -6.628 1.00 0.00 O ATOM 0 H SER A 46 -3.473 0.712 -8.955 1.00 0.00 H new ATOM 0 HA SER A 46 -3.964 0.129 -6.334 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.649 2.240 -7.144 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.563 1.551 -8.472 1.00 0.00 H new ATOM 0 HG SER A 46 -6.933 2.285 -6.751 1.00 0.00 H new ATOM 347 N ALA A 47 -5.837 -1.640 -8.336 1.00 0.00 N ATOM 348 CA ALA A 47 -6.745 -2.771 -8.420 1.00 0.00 C ATOM 349 C ALA A 47 -6.177 -3.962 -7.658 1.00 0.00 C ATOM 350 O ALA A 47 -6.854 -4.565 -6.824 1.00 0.00 O ATOM 351 CB ALA A 47 -6.980 -3.134 -9.876 1.00 0.00 C ATOM 0 H ALA A 47 -5.470 -1.331 -9.236 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.698 -2.497 -7.967 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.662 -3.983 -9.934 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.416 -2.282 -10.398 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.031 -3.398 -10.343 1.00 0.00 H new ATOM 357 N GLN A 48 -4.921 -4.286 -7.948 1.00 0.00 N ATOM 358 CA GLN A 48 -4.245 -5.396 -7.292 1.00 0.00 C ATOM 359 C GLN A 48 -4.101 -5.129 -5.796 1.00 0.00 C ATOM 360 O GLN A 48 -4.022 -6.059 -4.989 1.00 0.00 O ATOM 361 CB GLN A 48 -2.868 -5.618 -7.923 1.00 0.00 C ATOM 362 CG GLN A 48 -2.308 -7.011 -7.691 1.00 0.00 C ATOM 363 CD GLN A 48 -2.794 -8.015 -8.718 1.00 0.00 C ATOM 364 OE1 GLN A 48 -2.982 -7.684 -9.888 1.00 0.00 O ATOM 365 NE2 GLN A 48 -3.003 -9.253 -8.282 1.00 0.00 N ATOM 0 H GLN A 48 -4.351 -3.793 -8.635 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.846 -6.295 -7.425 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.936 -5.437 -8.996 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.171 -4.884 -7.520 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.219 -6.969 -7.716 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.591 -7.351 -6.695 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -2.834 -9.484 -7.303 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.332 -9.972 -8.926 1.00 0.00 H new ATOM 374 N MET A 49 -4.084 -3.851 -5.434 1.00 0.00 N ATOM 375 CA MET A 49 -3.965 -3.451 -4.038 1.00 0.00 C ATOM 376 C MET A 49 -5.250 -3.768 -3.287 1.00 0.00 C ATOM 377 O MET A 49 -5.221 -4.326 -2.190 1.00 0.00 O ATOM 378 CB MET A 49 -3.652 -1.956 -3.936 1.00 0.00 C ATOM 379 CG MET A 49 -2.165 -1.649 -3.859 1.00 0.00 C ATOM 380 SD MET A 49 -1.645 -1.127 -2.214 1.00 0.00 S ATOM 381 CE MET A 49 -2.252 -2.487 -1.218 1.00 0.00 C ATOM 0 H MET A 49 -4.151 -3.073 -6.090 1.00 0.00 H new ATOM 0 HA MET A 49 -3.146 -4.011 -3.586 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.076 -1.445 -4.801 1.00 0.00 H new ATOM 0 HB3 MET A 49 -4.145 -1.550 -3.053 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.600 -2.535 -4.150 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.922 -0.866 -4.577 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.735 -2.494 -0.258 1.00 0.00 H new ATOM 0 HE2 MET A 49 -3.323 -2.367 -1.053 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.068 -3.428 -1.736 1.00 0.00 H new ATOM 391 N GLN A 50 -6.380 -3.418 -3.894 1.00 0.00 N ATOM 392 CA GLN A 50 -7.681 -3.676 -3.290 1.00 0.00 C ATOM 393 C GLN A 50 -7.871 -5.171 -3.074 1.00 0.00 C ATOM 394 O GLN A 50 -8.500 -5.596 -2.104 1.00 0.00 O ATOM 395 CB GLN A 50 -8.800 -3.128 -4.179 1.00 0.00 C ATOM 396 CG GLN A 50 -9.294 -1.754 -3.757 1.00 0.00 C ATOM 397 CD GLN A 50 -10.535 -1.823 -2.888 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.483 -1.060 -3.078 1.00 0.00 O ATOM 399 NE2 GLN A 50 -10.536 -2.740 -1.928 1.00 0.00 N ATOM 0 H GLN A 50 -6.420 -2.956 -4.802 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.723 -3.171 -2.325 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.443 -3.077 -5.208 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.637 -3.826 -4.166 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.502 -1.238 -3.213 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.509 -1.161 -4.646 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.729 -3.352 -1.806 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.344 -2.833 -1.312 1.00 0.00 H new ATOM 408 N THR A 51 -7.315 -5.966 -3.984 1.00 0.00 N ATOM 409 CA THR A 51 -7.414 -7.416 -3.891 1.00 0.00 C ATOM 410 C THR A 51 -6.765 -7.912 -2.605 1.00 0.00 C ATOM 411 O THR A 51 -7.430 -8.491 -1.748 1.00 0.00 O ATOM 412 CB THR A 51 -6.749 -8.077 -5.101 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.417 -7.721 -6.298 1.00 0.00 O ATOM 414 CG2 THR A 51 -6.723 -9.589 -5.021 1.00 0.00 C ATOM 0 H THR A 51 -6.792 -5.629 -4.793 1.00 0.00 H new ATOM 0 HA THR A 51 -8.470 -7.687 -3.879 1.00 0.00 H new ATOM 0 HB THR A 51 -5.722 -7.713 -5.099 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.295 -6.764 -6.469 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.238 -9.992 -5.910 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.169 -9.897 -4.134 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.743 -9.968 -4.961 1.00 0.00 H new ATOM 422 N TRP A 52 -5.462 -7.680 -2.474 1.00 0.00 N ATOM 423 CA TRP A 52 -4.728 -8.104 -1.289 1.00 0.00 C ATOM 424 C TRP A 52 -5.371 -7.558 -0.018 1.00 0.00 C ATOM 425 O TRP A 52 -5.526 -8.275 0.971 1.00 0.00 O ATOM 426 CB TRP A 52 -3.274 -7.646 -1.379 1.00 0.00 C ATOM 427 CG TRP A 52 -2.438 -8.506 -2.274 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.226 -9.850 -2.158 1.00 0.00 C ATOM 429 CD2 TRP A 52 -1.700 -8.081 -3.424 1.00 0.00 C ATOM 430 NE1 TRP A 52 -1.402 -10.286 -3.167 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.064 -9.218 -3.957 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.515 -6.848 -4.054 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.259 -9.158 -5.091 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.715 -6.790 -5.180 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.097 -7.939 -5.689 1.00 0.00 C ATOM 0 H TRP A 52 -4.895 -7.201 -3.174 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.759 -9.193 -1.244 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.245 -6.619 -1.743 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.839 -7.642 -0.380 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.645 -10.478 -1.386 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.092 -11.248 -3.306 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.988 -5.957 -3.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 0.220 -10.042 -5.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.564 -5.842 -5.676 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.520 -7.861 -6.572 1.00 0.00 H new ATOM 446 N VAL A 53 -5.745 -6.283 -0.052 1.00 0.00 N ATOM 447 CA VAL A 53 -6.373 -5.638 1.093 1.00 0.00 C ATOM 448 C VAL A 53 -7.733 -6.259 1.397 1.00 0.00 C ATOM 449 O VAL A 53 -8.029 -6.606 2.539 1.00 0.00 O ATOM 450 CB VAL A 53 -6.543 -4.124 0.857 1.00 0.00 C ATOM 451 CG1 VAL A 53 -7.166 -3.451 2.071 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.204 -3.486 0.517 1.00 0.00 C ATOM 0 H VAL A 53 -5.623 -5.676 -0.863 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.714 -5.791 1.948 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.217 -3.984 0.012 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.275 -2.384 1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.146 -3.887 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.524 -3.600 2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.341 -2.417 0.353 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.508 -3.640 1.341 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.802 -3.943 -0.388 1.00 0.00 H new ATOM 462 N SER A 54 -8.557 -6.392 0.364 1.00 0.00 N ATOM 463 CA SER A 54 -9.890 -6.967 0.514 1.00 0.00 C ATOM 464 C SER A 54 -9.824 -8.483 0.678 1.00 0.00 C ATOM 465 O SER A 54 -10.695 -9.087 1.303 1.00 0.00 O ATOM 466 CB SER A 54 -10.760 -6.611 -0.692 1.00 0.00 C ATOM 467 OG SER A 54 -12.115 -6.959 -0.466 1.00 0.00 O ATOM 0 H SER A 54 -8.326 -6.109 -0.588 1.00 0.00 H new ATOM 0 HA SER A 54 -10.336 -6.546 1.415 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.685 -5.543 -0.895 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.391 -7.130 -1.576 1.00 0.00 H new ATOM 0 HG SER A 54 -12.650 -6.719 -1.252 1.00 0.00 H new ATOM 473 N GLU A 55 -8.790 -9.094 0.109 1.00 0.00 N ATOM 474 CA GLU A 55 -8.619 -10.542 0.189 1.00 0.00 C ATOM 475 C GLU A 55 -8.380 -10.987 1.627 1.00 0.00 C ATOM 476 O GLU A 55 -8.953 -11.976 2.084 1.00 0.00 O ATOM 477 CB GLU A 55 -7.454 -10.989 -0.700 1.00 0.00 C ATOM 478 CG GLU A 55 -7.213 -12.491 -0.690 1.00 0.00 C ATOM 479 CD GLU A 55 -8.486 -13.291 -0.897 1.00 0.00 C ATOM 480 OE1 GLU A 55 -9.124 -13.127 -1.958 1.00 0.00 O ATOM 481 OE2 GLU A 55 -8.843 -14.081 0.002 1.00 0.00 O ATOM 0 H GLU A 55 -8.058 -8.611 -0.412 1.00 0.00 H new ATOM 0 HA GLU A 55 -9.537 -11.010 -0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.647 -10.669 -1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.546 -10.483 -0.374 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.498 -12.745 -1.473 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.760 -12.776 0.260 1.00 0.00 H new ATOM 488 N GLY A 56 -7.531 -10.252 2.339 1.00 0.00 N ATOM 489 CA GLY A 56 -7.238 -10.592 3.720 1.00 0.00 C ATOM 490 C GLY A 56 -5.752 -10.572 4.032 1.00 0.00 C ATOM 491 O GLY A 56 -5.355 -10.733 5.186 1.00 0.00 O ATOM 0 H GLY A 56 -7.042 -9.429 1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -7.752 -9.891 4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.636 -11.583 3.937 1.00 0.00 H new ATOM 495 N TYR A 57 -4.926 -10.377 3.006 1.00 0.00 N ATOM 496 CA TYR A 57 -3.479 -10.338 3.188 1.00 0.00 C ATOM 497 C TYR A 57 -3.088 -9.318 4.254 1.00 0.00 C ATOM 498 O TYR A 57 -2.147 -9.530 5.017 1.00 0.00 O ATOM 499 CB TYR A 57 -2.786 -10.008 1.864 1.00 0.00 C ATOM 500 CG TYR A 57 -2.046 -11.178 1.257 1.00 0.00 C ATOM 501 CD1 TYR A 57 -2.727 -12.173 0.568 1.00 0.00 C ATOM 502 CD2 TYR A 57 -0.665 -11.285 1.371 1.00 0.00 C ATOM 503 CE1 TYR A 57 -2.053 -13.244 0.012 1.00 0.00 C ATOM 504 CE2 TYR A 57 0.016 -12.352 0.815 1.00 0.00 C ATOM 505 CZ TYR A 57 -0.683 -13.329 0.137 1.00 0.00 C ATOM 506 OH TYR A 57 -0.009 -14.393 -0.417 1.00 0.00 O ATOM 0 H TYR A 57 -5.234 -10.244 2.043 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.154 -11.323 3.523 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.532 -9.653 1.153 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.084 -9.190 2.026 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -3.800 -12.109 0.465 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.115 -10.522 1.902 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -2.598 -14.011 -0.518 1.00 0.00 H new ATOM 0 HE2 TYR A 57 1.090 -12.420 0.911 1.00 0.00 H new ATOM 0 HH TYR A 57 0.950 -14.301 -0.239 1.00 0.00 H new ATOM 516 N PHE A 58 -3.823 -8.210 4.301 1.00 0.00 N ATOM 517 CA PHE A 58 -3.557 -7.156 5.275 1.00 0.00 C ATOM 518 C PHE A 58 -4.714 -7.029 6.263 1.00 0.00 C ATOM 519 O PHE A 58 -5.544 -6.127 6.147 1.00 0.00 O ATOM 520 CB PHE A 58 -3.325 -5.815 4.570 1.00 0.00 C ATOM 521 CG PHE A 58 -2.623 -5.930 3.245 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.636 -6.884 3.046 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.953 -5.086 2.197 1.00 0.00 C ATOM 524 CE1 PHE A 58 -0.992 -6.991 1.828 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.311 -5.188 0.978 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.331 -6.142 0.793 1.00 0.00 C ATOM 0 H PHE A 58 -4.607 -8.019 3.677 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.655 -7.426 5.824 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.287 -5.326 4.418 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.739 -5.170 5.224 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.368 -7.551 3.852 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.721 -4.340 2.335 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.225 -7.738 1.686 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.576 -4.522 0.170 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.830 -6.224 -0.160 1.00 0.00 H new ATOM 536 N PRO A 59 -4.786 -7.935 7.253 1.00 0.00 N ATOM 537 CA PRO A 59 -5.849 -7.919 8.262 1.00 0.00 C ATOM 538 C PRO A 59 -5.738 -6.726 9.203 1.00 0.00 C ATOM 539 O PRO A 59 -6.746 -6.172 9.642 1.00 0.00 O ATOM 540 CB PRO A 59 -5.635 -9.226 9.028 1.00 0.00 C ATOM 541 CG PRO A 59 -4.192 -9.545 8.838 1.00 0.00 C ATOM 542 CD PRO A 59 -3.837 -9.045 7.466 1.00 0.00 C ATOM 0 HA PRO A 59 -6.837 -7.833 7.809 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.879 -9.110 10.084 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.271 -10.021 8.639 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.581 -9.061 9.600 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.015 -10.617 8.921 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.803 -8.705 7.417 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.953 -9.823 6.712 1.00 0.00 H new ATOM 550 N ASP A 60 -4.508 -6.335 9.509 1.00 0.00 N ATOM 551 CA ASP A 60 -4.260 -5.207 10.396 1.00 0.00 C ATOM 552 C ASP A 60 -3.806 -3.975 9.613 1.00 0.00 C ATOM 553 O ASP A 60 -3.458 -2.951 10.200 1.00 0.00 O ATOM 554 CB ASP A 60 -3.207 -5.582 11.439 1.00 0.00 C ATOM 555 CG ASP A 60 -2.938 -4.460 12.423 1.00 0.00 C ATOM 556 OD1 ASP A 60 -3.889 -3.724 12.761 1.00 0.00 O ATOM 557 OD2 ASP A 60 -1.775 -4.317 12.857 1.00 0.00 O ATOM 0 H ASP A 60 -3.664 -6.784 9.154 1.00 0.00 H new ATOM 0 HA ASP A 60 -5.195 -4.962 10.899 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.538 -6.466 11.983 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.279 -5.848 10.934 1.00 0.00 H new ATOM 562 N GLY A 61 -3.807 -4.080 8.287 1.00 0.00 N ATOM 563 CA GLY A 61 -3.390 -2.966 7.456 1.00 0.00 C ATOM 564 C GLY A 61 -1.907 -3.001 7.148 1.00 0.00 C ATOM 565 O GLY A 61 -1.136 -3.658 7.848 1.00 0.00 O ATOM 0 H GLY A 61 -4.089 -4.916 7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.953 -2.981 6.523 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.632 -2.030 7.959 1.00 0.00 H new ATOM 569 N VAL A 62 -1.506 -2.293 6.099 1.00 0.00 N ATOM 570 CA VAL A 62 -0.105 -2.245 5.701 1.00 0.00 C ATOM 571 C VAL A 62 0.320 -0.823 5.359 1.00 0.00 C ATOM 572 O VAL A 62 -0.518 0.056 5.159 1.00 0.00 O ATOM 573 CB VAL A 62 0.168 -3.151 4.486 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.203 -4.612 4.901 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.876 -2.924 3.404 1.00 0.00 C ATOM 0 H VAL A 62 -2.131 -1.744 5.509 1.00 0.00 H new ATOM 0 HA VAL A 62 0.475 -2.604 6.551 1.00 0.00 H new ATOM 0 HB VAL A 62 1.145 -2.891 4.079 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.397 -5.234 4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 62 0.993 -4.763 5.636 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.756 -4.889 5.338 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.666 -3.573 2.554 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.866 -3.153 3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.846 -1.883 3.082 1.00 0.00 H new ATOM 585 N TYR A 63 1.628 -0.605 5.287 1.00 0.00 N ATOM 586 CA TYR A 63 2.167 0.707 4.961 1.00 0.00 C ATOM 587 C TYR A 63 2.086 0.954 3.458 1.00 0.00 C ATOM 588 O TYR A 63 3.032 0.671 2.721 1.00 0.00 O ATOM 589 CB TYR A 63 3.615 0.808 5.441 1.00 0.00 C ATOM 590 CG TYR A 63 3.828 1.838 6.528 1.00 0.00 C ATOM 591 CD1 TYR A 63 2.874 2.040 7.518 1.00 0.00 C ATOM 592 CD2 TYR A 63 4.985 2.606 6.566 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.067 2.979 8.514 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.186 3.547 7.559 1.00 0.00 C ATOM 595 CZ TYR A 63 4.223 3.729 8.529 1.00 0.00 C ATOM 596 OH TYR A 63 4.420 4.665 9.519 1.00 0.00 O ATOM 0 H TYR A 63 2.335 -1.322 5.451 1.00 0.00 H new ATOM 0 HA TYR A 63 1.574 1.469 5.467 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.934 -0.167 5.810 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.253 1.052 4.592 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.967 1.454 7.509 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.740 2.466 5.807 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.316 3.124 9.276 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.091 4.136 7.575 1.00 0.00 H new ATOM 0 HH TYR A 63 5.285 5.106 9.385 1.00 0.00 H new ATOM 606 N CYS A 64 0.947 1.469 3.009 1.00 0.00 N ATOM 607 CA CYS A 64 0.736 1.741 1.592 1.00 0.00 C ATOM 608 C CYS A 64 1.336 3.083 1.181 1.00 0.00 C ATOM 609 O CYS A 64 1.348 4.036 1.961 1.00 0.00 O ATOM 610 CB CYS A 64 -0.758 1.718 1.263 1.00 0.00 C ATOM 611 SG CYS A 64 -1.412 0.069 0.917 1.00 0.00 S ATOM 0 H CYS A 64 0.155 1.707 3.606 1.00 0.00 H new ATOM 0 HA CYS A 64 1.243 0.958 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.310 2.148 2.099 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.939 2.358 0.399 1.00 0.00 H new ATOM 0 HG CYS A 64 -1.145 -0.254 -0.314 1.00 0.00 H new ATOM 617 N ARG A 65 1.830 3.145 -0.054 1.00 0.00 N ATOM 618 CA ARG A 65 2.430 4.358 -0.588 1.00 0.00 C ATOM 619 C ARG A 65 2.488 4.286 -2.116 1.00 0.00 C ATOM 620 O ARG A 65 2.700 3.217 -2.684 1.00 0.00 O ATOM 621 CB ARG A 65 3.833 4.554 0.004 1.00 0.00 C ATOM 622 CG ARG A 65 4.764 5.399 -0.855 1.00 0.00 C ATOM 623 CD ARG A 65 5.511 6.438 -0.032 1.00 0.00 C ATOM 624 NE ARG A 65 5.383 7.775 -0.605 1.00 0.00 N ATOM 625 CZ ARG A 65 5.840 8.111 -1.810 1.00 0.00 C ATOM 626 NH1 ARG A 65 6.479 7.221 -2.560 1.00 0.00 N ATOM 627 NH2 ARG A 65 5.659 9.344 -2.268 1.00 0.00 N ATOM 0 H ARG A 65 1.824 2.360 -0.706 1.00 0.00 H new ATOM 0 HA ARG A 65 1.817 5.215 -0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.739 5.021 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.289 3.576 0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.481 4.751 -1.358 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.186 5.899 -1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.125 6.441 0.987 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.565 6.167 0.027 1.00 0.00 H new ATOM 0 HE ARG A 65 4.917 8.493 -0.050 1.00 0.00 H new ATOM 0 HH11 ARG A 65 6.623 6.272 -2.214 1.00 0.00 H new ATOM 0 HH12 ARG A 65 6.826 7.486 -3.482 1.00 0.00 H new ATOM 0 HH21 ARG A 65 5.170 10.033 -1.697 1.00 0.00 H new ATOM 0 HH22 ARG A 65 6.009 9.602 -3.191 1.00 0.00 H new ATOM 641 N LYS A 66 2.298 5.424 -2.774 1.00 0.00 N ATOM 642 CA LYS A 66 2.327 5.478 -4.228 1.00 0.00 C ATOM 643 C LYS A 66 3.758 5.606 -4.739 1.00 0.00 C ATOM 644 O LYS A 66 4.538 6.418 -4.241 1.00 0.00 O ATOM 645 CB LYS A 66 1.489 6.656 -4.720 1.00 0.00 C ATOM 646 CG LYS A 66 0.026 6.311 -4.937 1.00 0.00 C ATOM 647 CD LYS A 66 -0.697 7.404 -5.709 1.00 0.00 C ATOM 648 CE LYS A 66 -1.485 8.318 -4.783 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.020 9.730 -4.871 1.00 0.00 N ATOM 0 H LYS A 66 2.122 6.321 -2.322 1.00 0.00 H new ATOM 0 HA LYS A 66 1.908 4.550 -4.616 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.559 7.468 -3.997 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.910 7.025 -5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.050 5.369 -5.481 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.461 6.163 -3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.028 7.993 -6.272 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.372 6.951 -6.435 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.544 8.268 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.387 7.967 -3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.581 10.321 -4.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.016 9.782 -4.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.137 10.074 -5.845 1.00 0.00 H new ATOM 663 N LEU A 67 4.093 4.793 -5.734 1.00 0.00 N ATOM 664 CA LEU A 67 5.431 4.805 -6.316 1.00 0.00 C ATOM 665 C LEU A 67 5.718 6.143 -6.988 1.00 0.00 C ATOM 666 O LEU A 67 6.613 6.878 -6.570 1.00 0.00 O ATOM 667 CB LEU A 67 5.584 3.668 -7.332 1.00 0.00 C ATOM 668 CG LEU A 67 4.832 2.376 -6.991 1.00 0.00 C ATOM 669 CD1 LEU A 67 5.205 1.270 -7.959 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.120 1.948 -5.563 1.00 0.00 C ATOM 0 H LEU A 67 3.456 4.116 -6.155 1.00 0.00 H new ATOM 0 HA LEU A 67 6.150 4.659 -5.510 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.240 4.023 -8.304 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.644 3.435 -7.435 1.00 0.00 H new ATOM 0 HG LEU A 67 3.763 2.571 -7.083 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.661 0.361 -7.700 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.946 1.572 -8.974 1.00 0.00 H new ATOM 0 HD13 LEU A 67 6.277 1.081 -7.900 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.577 1.029 -5.342 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.189 1.775 -5.444 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.801 2.732 -4.877 1.00 0.00 H new ATOM 773 N TYR A 75 1.690 5.555 4.035 1.00 0.00 N ATOM 774 CA TYR A 75 0.245 5.719 4.146 1.00 0.00 C ATOM 775 C TYR A 75 -0.421 4.383 4.459 1.00 0.00 C ATOM 776 O TYR A 75 -0.492 3.501 3.607 1.00 0.00 O ATOM 777 CB TYR A 75 -0.326 6.301 2.850 1.00 0.00 C ATOM 778 CG TYR A 75 -0.529 7.799 2.898 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.389 8.373 3.826 1.00 0.00 C ATOM 780 CD2 TYR A 75 0.139 8.637 2.014 1.00 0.00 C ATOM 781 CE1 TYR A 75 -1.577 9.741 3.872 1.00 0.00 C ATOM 782 CE2 TYR A 75 -0.045 10.006 2.053 1.00 0.00 C ATOM 783 CZ TYR A 75 -0.903 10.554 2.984 1.00 0.00 C ATOM 784 OH TYR A 75 -1.087 11.916 3.027 1.00 0.00 O ATOM 0 HA TYR A 75 0.039 6.411 4.962 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.346 6.060 2.026 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.280 5.820 2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -1.919 7.740 4.522 1.00 0.00 H new ATOM 0 HD2 TYR A 75 0.813 8.212 1.285 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.249 10.172 4.600 1.00 0.00 H new ATOM 0 HE2 TYR A 75 0.480 10.644 1.358 1.00 0.00 H new ATOM 0 HH TYR A 75 -0.538 12.342 2.336 1.00 0.00 H new ATOM 794 N ASN A 76 -0.905 4.239 5.691 1.00 0.00 N ATOM 795 CA ASN A 76 -1.559 3.005 6.117 1.00 0.00 C ATOM 796 C ASN A 76 -2.702 2.634 5.177 1.00 0.00 C ATOM 797 O ASN A 76 -3.592 3.443 4.918 1.00 0.00 O ATOM 798 CB ASN A 76 -2.086 3.151 7.546 1.00 0.00 C ATOM 799 CG ASN A 76 -2.166 1.822 8.271 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.365 1.255 8.337 1.00 0.00 O flip ATOM 801 ND2 ASN A 76 -1.161 1.311 8.765 1.00 0.00 N flip ATOM 0 H ASN A 76 -0.856 4.961 6.410 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.819 2.205 6.087 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.437 3.827 8.103 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.075 3.608 7.521 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -0.260 1.783 8.690 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -1.230 0.416 9.249 1.00 0.00 H new ATOM 808 N SER A 77 -2.669 1.405 4.669 1.00 0.00 N ATOM 809 CA SER A 77 -3.701 0.922 3.756 1.00 0.00 C ATOM 810 C SER A 77 -5.093 1.127 4.345 1.00 0.00 C ATOM 811 O SER A 77 -6.048 1.414 3.624 1.00 0.00 O ATOM 812 CB SER A 77 -3.481 -0.558 3.440 1.00 0.00 C ATOM 813 OG SER A 77 -4.017 -1.384 4.460 1.00 0.00 O ATOM 0 H SER A 77 -1.938 0.724 4.875 1.00 0.00 H new ATOM 0 HA SER A 77 -3.630 1.498 2.833 1.00 0.00 H new ATOM 0 HB2 SER A 77 -3.949 -0.803 2.486 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.414 -0.755 3.331 1.00 0.00 H new ATOM 0 HG SER A 77 -3.865 -2.325 4.233 1.00 0.00 H new ATOM 819 N LYS A 78 -5.198 0.985 5.661 1.00 0.00 N ATOM 820 CA LYS A 78 -6.471 1.163 6.349 1.00 0.00 C ATOM 821 C LYS A 78 -6.863 2.641 6.405 1.00 0.00 C ATOM 822 O LYS A 78 -7.978 2.980 6.802 1.00 0.00 O ATOM 823 CB LYS A 78 -6.395 0.584 7.765 1.00 0.00 C ATOM 824 CG LYS A 78 -7.419 -0.507 8.031 1.00 0.00 C ATOM 825 CD LYS A 78 -6.918 -1.501 9.067 1.00 0.00 C ATOM 826 CE LYS A 78 -7.357 -2.917 8.736 1.00 0.00 C ATOM 827 NZ LYS A 78 -8.823 -3.001 8.488 1.00 0.00 N ATOM 0 H LYS A 78 -4.417 0.747 6.273 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.237 0.628 5.787 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.396 0.181 7.931 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.538 1.389 8.486 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.350 -0.057 8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -7.644 -1.031 7.102 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.830 -1.458 9.118 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -7.294 -1.223 10.052 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.819 -3.267 7.855 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -7.089 -3.581 9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -9.130 -3.993 8.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -9.328 -2.436 9.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -9.036 -2.633 7.539 1.00 0.00 H new ATOM 841 N ARG A 79 -5.942 3.516 6.003 1.00 0.00 N ATOM 842 CA ARG A 79 -6.196 4.952 6.009 1.00 0.00 C ATOM 843 C ARG A 79 -6.256 5.511 4.586 1.00 0.00 C ATOM 844 O ARG A 79 -6.355 6.722 4.391 1.00 0.00 O ATOM 845 CB ARG A 79 -5.112 5.677 6.810 1.00 0.00 C ATOM 846 CG ARG A 79 -5.548 6.061 8.214 1.00 0.00 C ATOM 847 CD ARG A 79 -4.803 7.288 8.715 1.00 0.00 C ATOM 848 NE ARG A 79 -5.678 8.193 9.456 1.00 0.00 N ATOM 849 CZ ARG A 79 -5.381 9.464 9.715 1.00 0.00 C ATOM 850 NH1 ARG A 79 -4.235 9.985 9.294 1.00 0.00 N ATOM 851 NH2 ARG A 79 -6.235 10.218 10.394 1.00 0.00 N ATOM 0 H ARG A 79 -5.014 3.254 5.670 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.164 5.119 6.481 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.231 5.038 6.874 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.815 6.577 6.272 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.620 6.257 8.222 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.372 5.226 8.892 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -3.978 6.975 9.356 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -4.366 7.818 7.869 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.569 7.829 9.795 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -3.576 9.410 8.769 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -4.013 10.960 9.496 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -7.118 9.824 10.717 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -6.008 11.192 10.593 1.00 0.00 H new ATOM 865 N ILE A 80 -6.197 4.622 3.595 1.00 0.00 N ATOM 866 CA ILE A 80 -6.246 5.033 2.198 1.00 0.00 C ATOM 867 C ILE A 80 -7.608 4.723 1.586 1.00 0.00 C ATOM 868 O ILE A 80 -8.310 3.817 2.034 1.00 0.00 O ATOM 869 CB ILE A 80 -5.146 4.338 1.375 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.770 4.717 1.915 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.260 4.707 -0.099 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.633 4.052 1.177 1.00 0.00 C ATOM 0 H ILE A 80 -6.115 3.615 3.736 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.079 6.110 2.172 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.275 3.259 1.465 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.649 5.799 1.855 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.715 4.448 2.970 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.473 4.205 -0.662 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.233 4.395 -0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.156 5.786 -0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.684 4.365 1.612 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.730 2.969 1.259 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.663 4.341 0.126 1.00 0.00 H new ATOM 884 N ASP A 81 -7.972 5.479 0.557 1.00 0.00 N ATOM 885 CA ASP A 81 -9.247 5.283 -0.122 1.00 0.00 C ATOM 886 C ASP A 81 -9.040 4.643 -1.490 1.00 0.00 C ATOM 887 O ASP A 81 -8.403 5.226 -2.367 1.00 0.00 O ATOM 888 CB ASP A 81 -9.978 6.618 -0.275 1.00 0.00 C ATOM 889 CG ASP A 81 -11.468 6.441 -0.495 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.847 5.743 -1.460 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.256 6.997 0.298 1.00 0.00 O ATOM 0 H ASP A 81 -7.402 6.234 0.175 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.855 4.612 0.485 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.815 7.222 0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.553 7.168 -1.115 1.00 0.00 H new ATOM 896 N PHE A 82 -9.580 3.442 -1.666 1.00 0.00 N ATOM 897 CA PHE A 82 -9.454 2.725 -2.930 1.00 0.00 C ATOM 898 C PHE A 82 -10.687 2.934 -3.803 1.00 0.00 C ATOM 899 O PHE A 82 -11.031 2.082 -4.622 1.00 0.00 O ATOM 900 CB PHE A 82 -9.244 1.232 -2.676 1.00 0.00 C ATOM 901 CG PHE A 82 -8.018 0.922 -1.863 1.00 0.00 C ATOM 902 CD1 PHE A 82 -6.754 1.035 -2.422 1.00 0.00 C ATOM 903 CD2 PHE A 82 -8.129 0.516 -0.543 1.00 0.00 C ATOM 904 CE1 PHE A 82 -5.625 0.749 -1.678 1.00 0.00 C ATOM 905 CE2 PHE A 82 -7.004 0.228 0.205 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.750 0.345 -0.363 1.00 0.00 C ATOM 0 H PHE A 82 -10.109 2.944 -0.950 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.587 3.123 -3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.119 0.834 -2.163 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -9.174 0.716 -3.634 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -6.651 1.350 -3.450 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -9.107 0.424 -0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -4.646 0.841 -2.124 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -7.105 -0.088 1.233 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.869 0.121 0.220 1.00 0.00 H new ATOM 916 N ASP A 83 -11.349 4.074 -3.625 1.00 0.00 N ATOM 917 CA ASP A 83 -12.542 4.394 -4.399 1.00 0.00 C ATOM 918 C ASP A 83 -12.474 5.821 -4.932 1.00 0.00 C ATOM 919 O ASP A 83 -13.499 6.484 -5.095 1.00 0.00 O ATOM 920 CB ASP A 83 -13.796 4.215 -3.542 1.00 0.00 C ATOM 921 CG ASP A 83 -15.048 4.040 -4.378 1.00 0.00 C ATOM 922 OD1 ASP A 83 -15.009 3.255 -5.348 1.00 0.00 O ATOM 923 OD2 ASP A 83 -16.068 4.688 -4.063 1.00 0.00 O ATOM 0 H ASP A 83 -11.079 4.791 -2.951 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.591 3.710 -5.246 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.670 3.346 -2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -13.915 5.082 -2.892 1.00 0.00 H new ATOM 928 N LEU A 84 -11.259 6.288 -5.202 1.00 0.00 N ATOM 929 CA LEU A 84 -11.052 7.633 -5.717 1.00 0.00 C ATOM 930 C LEU A 84 -9.859 7.672 -6.667 1.00 0.00 C ATOM 931 O LEU A 84 -9.174 8.687 -6.778 1.00 0.00 O ATOM 932 CB LEU A 84 -10.836 8.619 -4.567 1.00 0.00 C ATOM 933 CG LEU A 84 -11.752 8.417 -3.358 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.213 9.170 -2.150 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.171 8.866 -3.681 1.00 0.00 C ATOM 0 H LEU A 84 -10.402 5.751 -5.071 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.945 7.924 -6.269 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.800 8.545 -4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -10.978 9.631 -4.945 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.776 7.354 -3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.877 9.015 -1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.217 8.800 -1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.159 10.234 -2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.808 8.715 -2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.166 9.923 -3.948 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.556 8.282 -4.517 1.00 0.00 H new ATOM 947 N TYR A 85 -9.618 6.558 -7.350 1.00 0.00 N ATOM 948 CA TYR A 85 -8.510 6.462 -8.292 1.00 0.00 C ATOM 949 C TYR A 85 -8.938 5.735 -9.562 1.00 0.00 C ATOM 950 O TYR A 85 -8.670 6.195 -10.673 1.00 0.00 O ATOM 951 CB TYR A 85 -7.331 5.732 -7.647 1.00 0.00 C ATOM 952 CG TYR A 85 -6.708 6.485 -6.493 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.742 7.458 -6.715 1.00 0.00 C ATOM 954 CD2 TYR A 85 -7.085 6.222 -5.182 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.171 8.149 -5.663 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.518 6.907 -4.126 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.561 7.870 -4.370 1.00 0.00 C ATOM 958 OH TYR A 85 -4.995 8.554 -3.320 1.00 0.00 O ATOM 0 H TYR A 85 -10.176 5.708 -7.268 1.00 0.00 H new ATOM 0 HA TYR A 85 -8.203 7.473 -8.560 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.668 4.757 -7.294 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.569 5.551 -8.405 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.432 7.678 -7.726 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.834 5.469 -4.986 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -4.423 8.904 -5.853 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.823 6.690 -3.113 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.381 8.237 -2.477 1.00 0.00 H new ATOM 968 N THR A 86 -9.604 4.598 -9.391 1.00 0.00 N ATOM 969 CA THR A 86 -10.071 3.808 -10.524 1.00 0.00 C ATOM 970 C THR A 86 -11.476 3.269 -10.269 1.00 0.00 C ATOM 971 O THR A 86 -11.591 2.136 -9.757 1.00 0.00 O ATOM 972 CB THR A 86 -9.109 2.650 -10.795 1.00 0.00 C ATOM 973 OG1 THR A 86 -9.686 1.718 -11.693 1.00 0.00 O ATOM 974 CG2 THR A 86 -8.711 1.896 -9.544 1.00 0.00 C ATOM 975 OXT THR A 86 -12.449 3.986 -10.582 1.00 0.00 O ATOM 0 H THR A 86 -9.832 4.203 -8.479 1.00 0.00 H new ATOM 0 HA THR A 86 -10.104 4.457 -11.399 1.00 0.00 H new ATOM 0 HB THR A 86 -8.217 3.110 -11.221 1.00 0.00 H new ATOM 0 HG1 THR A 86 -9.055 0.986 -11.855 1.00 0.00 H new ATOM 0 HG21 THR A 86 -8.028 1.088 -9.808 1.00 0.00 H new ATOM 0 HG22 THR A 86 -8.217 2.577 -8.850 1.00 0.00 H new ATOM 0 HG23 THR A 86 -9.601 1.479 -9.072 1.00 0.00 H new