USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 464 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 MET CE :methyl -148:sc= -2.33 (180deg=-1.1) USER MOD Set 1.2: A 64 CYS SG : rot -40:sc= -2.8 USER MOD Single : A 27 MET CE :methyl -129:sc= -0.0516 (180deg=-0.286) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 150:sc= 0.0518 (180deg=-0.00315) USER MOD Single : A 34 ASN : amide:sc= -0.49 X(o=-0.49,f=-0.021) USER MOD Single : A 35 THR OG1 : rot 180:sc= 1.27 USER MOD Single : A 41 TYR OH : rot 80:sc= 0.773 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.553 F(o=-1.3,f=-0.55) USER MOD Single : A 50 GLN : amide:sc= -1.72 K(o=-1.7,f=-2.5!) USER MOD Single : A 51 THR OG1 : rot 69:sc= 1.06 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 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -1.07 K(o=-1.1,f=-2.7!) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ -153:sc= -0.0468 (180deg=-0.735) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -1.490 2.490 -15.232 1.00 0.00 N ATOM 2 CA ASP A 25 -2.404 2.759 -14.091 1.00 0.00 C ATOM 3 C ASP A 25 -1.629 3.209 -12.857 1.00 0.00 C ATOM 4 O ASP A 25 -0.403 3.100 -12.806 1.00 0.00 O ATOM 5 CB ASP A 25 -3.189 1.483 -13.783 1.00 0.00 C ATOM 6 CG ASP A 25 -4.500 1.414 -14.541 1.00 0.00 C ATOM 7 OD1 ASP A 25 -4.464 1.365 -15.788 1.00 0.00 O ATOM 8 OD2 ASP A 25 -5.564 1.408 -13.887 1.00 0.00 O ATOM 0 HA ASP A 25 -3.086 3.565 -14.363 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.580 0.615 -14.036 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.388 1.432 -12.713 1.00 0.00 H new ATOM 15 N VAL A 26 -2.351 3.719 -11.865 1.00 0.00 N ATOM 16 CA VAL A 26 -1.733 4.188 -10.631 1.00 0.00 C ATOM 17 C VAL A 26 -1.090 3.038 -9.863 1.00 0.00 C ATOM 18 O VAL A 26 -1.781 2.234 -9.237 1.00 0.00 O ATOM 19 CB VAL A 26 -2.761 4.886 -9.719 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.075 5.502 -8.509 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.533 5.941 -10.497 1.00 0.00 C ATOM 0 H VAL A 26 -3.366 3.818 -11.892 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.963 4.905 -10.917 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.469 4.138 -9.362 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.818 5.990 -7.878 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.572 4.721 -7.939 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.342 6.238 -8.841 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.254 6.424 -9.838 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.839 6.687 -10.885 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.059 5.469 -11.327 1.00 0.00 H new ATOM 31 N MET A 27 0.236 2.967 -9.912 1.00 0.00 N ATOM 32 CA MET A 27 0.972 1.918 -9.218 1.00 0.00 C ATOM 33 C MET A 27 1.186 2.287 -7.754 1.00 0.00 C ATOM 34 O MET A 27 1.386 3.455 -7.420 1.00 0.00 O ATOM 35 CB MET A 27 2.316 1.667 -9.900 1.00 0.00 C ATOM 36 CG MET A 27 2.206 1.478 -11.404 1.00 0.00 C ATOM 37 SD MET A 27 3.590 0.546 -12.089 1.00 0.00 S ATOM 38 CE MET A 27 3.203 -1.105 -11.514 1.00 0.00 C ATOM 0 H MET A 27 0.823 3.624 -10.426 1.00 0.00 H new ATOM 0 HA MET A 27 0.381 1.003 -9.261 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.981 2.506 -9.695 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.776 0.781 -9.463 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.275 0.960 -11.634 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.156 2.454 -11.886 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.076 -1.533 -11.021 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.374 -1.059 -10.808 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.923 -1.730 -12.362 1.00 0.00 H new ATOM 48 N TRP A 28 1.134 1.285 -6.884 1.00 0.00 N ATOM 49 CA TRP A 28 1.312 1.503 -5.453 1.00 0.00 C ATOM 50 C TRP A 28 2.397 0.592 -4.886 1.00 0.00 C ATOM 51 O TRP A 28 3.075 -0.117 -5.627 1.00 0.00 O ATOM 52 CB TRP A 28 -0.010 1.263 -4.721 1.00 0.00 C ATOM 53 CG TRP A 28 -1.036 2.319 -4.993 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.737 2.501 -6.150 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.476 3.341 -4.092 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.585 3.574 -6.025 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.444 4.106 -4.769 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.147 3.684 -2.777 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.084 5.192 -4.178 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.783 4.762 -2.191 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.742 5.504 -2.891 1.00 0.00 C ATOM 0 H TRP A 28 0.970 0.313 -7.145 1.00 0.00 H new ATOM 0 HA TRP A 28 1.626 2.536 -5.303 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.410 0.293 -5.016 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.179 1.217 -3.649 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.639 1.890 -7.035 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.216 3.919 -6.748 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.409 3.117 -2.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.823 5.767 -4.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.536 5.037 -1.176 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.222 6.340 -2.404 1.00 0.00 H new ATOM 72 N GLU A 29 2.553 0.624 -3.567 1.00 0.00 N ATOM 73 CA GLU A 29 3.547 -0.192 -2.877 1.00 0.00 C ATOM 74 C GLU A 29 3.074 -0.488 -1.456 1.00 0.00 C ATOM 75 O GLU A 29 2.270 0.260 -0.905 1.00 0.00 O ATOM 76 CB GLU A 29 4.901 0.525 -2.846 1.00 0.00 C ATOM 77 CG GLU A 29 6.032 -0.278 -3.468 1.00 0.00 C ATOM 78 CD GLU A 29 7.086 0.600 -4.111 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.203 1.778 -3.714 1.00 0.00 O ATOM 80 OE2 GLU A 29 7.798 0.109 -5.013 1.00 0.00 O ATOM 0 H GLU A 29 1.997 1.213 -2.948 1.00 0.00 H new ATOM 0 HA GLU A 29 3.668 -1.131 -3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.811 1.476 -3.371 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.157 0.755 -1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.498 -0.896 -2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.622 -0.955 -4.217 1.00 0.00 H new ATOM 87 N TYR A 30 3.564 -1.574 -0.863 1.00 0.00 N ATOM 88 CA TYR A 30 3.162 -1.933 0.493 1.00 0.00 C ATOM 89 C TYR A 30 4.337 -2.473 1.303 1.00 0.00 C ATOM 90 O TYR A 30 5.195 -3.185 0.780 1.00 0.00 O ATOM 91 CB TYR A 30 2.026 -2.963 0.463 1.00 0.00 C ATOM 92 CG TYR A 30 2.446 -4.337 -0.010 1.00 0.00 C ATOM 93 CD1 TYR A 30 3.219 -5.166 0.796 1.00 0.00 C ATOM 94 CD2 TYR A 30 2.065 -4.809 -1.260 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.601 -6.423 0.368 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.443 -6.065 -1.694 1.00 0.00 C ATOM 97 CZ TYR A 30 3.210 -6.868 -0.878 1.00 0.00 C ATOM 98 OH TYR A 30 3.587 -8.120 -1.306 1.00 0.00 O ATOM 0 H TYR A 30 4.232 -2.213 -1.294 1.00 0.00 H new ATOM 0 HA TYR A 30 2.807 -1.025 0.980 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.603 -3.049 1.464 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.233 -2.594 -0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.526 -4.822 1.773 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.463 -4.184 -1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.203 -7.054 1.006 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.139 -6.416 -2.669 1.00 0.00 H new ATOM 0 HH TYR A 30 3.229 -8.280 -2.204 1.00 0.00 H new ATOM 108 N LYS A 31 4.356 -2.135 2.588 1.00 0.00 N ATOM 109 CA LYS A 31 5.408 -2.585 3.491 1.00 0.00 C ATOM 110 C LYS A 31 4.797 -3.165 4.761 1.00 0.00 C ATOM 111 O LYS A 31 4.083 -2.473 5.488 1.00 0.00 O ATOM 112 CB LYS A 31 6.348 -1.429 3.841 1.00 0.00 C ATOM 113 CG LYS A 31 7.592 -1.862 4.597 1.00 0.00 C ATOM 114 CD LYS A 31 8.639 -0.758 4.620 1.00 0.00 C ATOM 115 CE LYS A 31 8.339 0.274 5.695 1.00 0.00 C ATOM 116 NZ LYS A 31 8.572 1.663 5.212 1.00 0.00 N ATOM 0 H LYS A 31 3.649 -1.547 3.029 1.00 0.00 H new ATOM 0 HA LYS A 31 5.985 -3.361 2.989 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.649 -0.926 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.804 -0.699 4.441 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.323 -2.132 5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.011 -2.754 4.131 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.623 -1.192 4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.676 -0.270 3.646 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.303 0.171 6.018 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.965 0.083 6.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.927 2.314 5.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.556 1.938 5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.395 1.709 4.188 1.00 0.00 H new ATOM 130 N TRP A 32 5.072 -4.438 5.022 1.00 0.00 N ATOM 131 CA TRP A 32 4.540 -5.108 6.203 1.00 0.00 C ATOM 132 C TRP A 32 4.883 -4.334 7.471 1.00 0.00 C ATOM 133 O TRP A 32 4.026 -4.109 8.325 1.00 0.00 O ATOM 134 CB TRP A 32 5.089 -6.532 6.300 1.00 0.00 C ATOM 135 CG TRP A 32 4.522 -7.463 5.271 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.211 -8.123 4.295 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.147 -7.837 5.116 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.350 -8.886 3.545 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.078 -8.727 4.028 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.968 -7.506 5.791 1.00 0.00 C ATOM 141 CZ2 TRP A 32 1.878 -9.290 3.601 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.778 -8.066 5.367 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.741 -8.949 4.280 1.00 0.00 C ATOM 0 H TRP A 32 5.660 -5.027 4.432 1.00 0.00 H new ATOM 0 HA TRP A 32 3.455 -5.149 6.106 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.173 -6.503 6.194 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.877 -6.928 7.293 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.277 -8.055 4.136 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.615 -9.476 2.756 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.987 -6.825 6.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 1.846 -9.971 2.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.139 -7.819 5.882 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -0.205 -9.369 3.972 1.00 0.00 H new ATOM 154 N GLU A 33 6.142 -3.932 7.584 1.00 0.00 N ATOM 155 CA GLU A 33 6.602 -3.182 8.747 1.00 0.00 C ATOM 156 C GLU A 33 6.534 -1.681 8.488 1.00 0.00 C ATOM 157 O GLU A 33 6.250 -1.245 7.372 1.00 0.00 O ATOM 158 CB GLU A 33 8.033 -3.590 9.110 1.00 0.00 C ATOM 159 CG GLU A 33 8.152 -4.237 10.480 1.00 0.00 C ATOM 160 CD GLU A 33 8.394 -5.732 10.402 1.00 0.00 C ATOM 161 OE1 GLU A 33 7.635 -6.420 9.687 1.00 0.00 O ATOM 162 OE2 GLU A 33 9.344 -6.214 11.055 1.00 0.00 O ATOM 0 H GLU A 33 6.863 -4.112 6.885 1.00 0.00 H new ATOM 0 HA GLU A 33 5.944 -3.416 9.584 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.407 -4.283 8.356 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.673 -2.708 9.077 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.969 -3.769 11.029 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.240 -4.050 11.046 1.00 0.00 H new ATOM 169 N ASN A 34 6.800 -0.894 9.524 1.00 0.00 N ATOM 170 CA ASN A 34 6.772 0.559 9.410 1.00 0.00 C ATOM 171 C ASN A 34 8.130 1.154 9.769 1.00 0.00 C ATOM 172 O ASN A 34 8.211 2.197 10.418 1.00 0.00 O ATOM 173 CB ASN A 34 5.688 1.143 10.317 1.00 0.00 C ATOM 174 CG ASN A 34 5.874 0.746 11.769 1.00 0.00 C ATOM 175 OD1 ASN A 34 6.343 1.539 12.586 1.00 0.00 O ATOM 176 ND2 ASN A 34 5.504 -0.486 12.098 1.00 0.00 N ATOM 0 H ASN A 34 7.038 -1.239 10.454 1.00 0.00 H new ATOM 0 HA ASN A 34 6.543 0.816 8.376 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.697 2.230 10.236 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.710 0.806 9.973 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.604 -0.809 13.060 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.120 -1.110 11.388 1.00 0.00 H new ATOM 183 N THR A 35 9.193 0.481 9.344 1.00 0.00 N ATOM 184 CA THR A 35 10.549 0.938 9.623 1.00 0.00 C ATOM 185 C THR A 35 11.213 1.476 8.361 1.00 0.00 C ATOM 186 O THR A 35 10.646 1.413 7.270 1.00 0.00 O ATOM 187 CB THR A 35 11.392 -0.205 10.196 1.00 0.00 C ATOM 188 OG1 THR A 35 11.973 -0.975 9.158 1.00 0.00 O ATOM 189 CG2 THR A 35 10.604 -1.149 11.076 1.00 0.00 C ATOM 0 H THR A 35 9.142 -0.383 8.805 1.00 0.00 H new ATOM 0 HA THR A 35 10.485 1.742 10.357 1.00 0.00 H new ATOM 0 HB THR A 35 12.156 0.282 10.802 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.508 -1.698 9.547 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.262 -1.934 11.448 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.185 -0.598 11.918 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.796 -1.597 10.497 1.00 0.00 H new ATOM 197 N GLY A 36 12.428 1.992 8.517 1.00 0.00 N ATOM 198 CA GLY A 36 13.160 2.518 7.382 1.00 0.00 C ATOM 199 C GLY A 36 13.987 1.450 6.690 1.00 0.00 C ATOM 200 O GLY A 36 14.600 1.704 5.653 1.00 0.00 O ATOM 0 H GLY A 36 12.918 2.055 9.410 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.459 2.952 6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.815 3.323 7.715 1.00 0.00 H new ATOM 204 N ASP A 37 14.005 0.248 7.266 1.00 0.00 N ATOM 205 CA ASP A 37 14.760 -0.863 6.701 1.00 0.00 C ATOM 206 C ASP A 37 13.826 -1.943 6.162 1.00 0.00 C ATOM 207 O ASP A 37 14.207 -2.720 5.285 1.00 0.00 O ATOM 208 CB ASP A 37 15.693 -1.459 7.756 1.00 0.00 C ATOM 209 CG ASP A 37 16.775 -0.488 8.186 1.00 0.00 C ATOM 210 OD1 ASP A 37 16.457 0.702 8.391 1.00 0.00 O ATOM 211 OD2 ASP A 37 17.940 -0.918 8.317 1.00 0.00 O ATOM 0 H ASP A 37 13.503 0.022 8.125 1.00 0.00 H new ATOM 0 HA ASP A 37 15.355 -0.480 5.872 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.109 -1.757 8.627 1.00 0.00 H new ATOM 0 HB3 ASP A 37 16.156 -2.362 7.359 1.00 0.00 H new ATOM 216 N ALA A 38 12.601 -1.992 6.691 1.00 0.00 N ATOM 217 CA ALA A 38 11.613 -2.981 6.258 1.00 0.00 C ATOM 218 C ALA A 38 11.600 -3.128 4.739 1.00 0.00 C ATOM 219 O ALA A 38 12.044 -2.238 4.016 1.00 0.00 O ATOM 220 CB ALA A 38 10.229 -2.595 6.758 1.00 0.00 C ATOM 0 H ALA A 38 12.271 -1.359 7.419 1.00 0.00 H new ATOM 0 HA ALA A 38 11.894 -3.943 6.686 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.503 -3.339 6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.235 -2.550 7.847 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.956 -1.619 6.356 1.00 0.00 H new ATOM 226 N GLU A 39 11.083 -4.257 4.263 1.00 0.00 N ATOM 227 CA GLU A 39 11.009 -4.517 2.831 1.00 0.00 C ATOM 228 C GLU A 39 10.227 -3.418 2.125 1.00 0.00 C ATOM 229 O GLU A 39 9.801 -2.445 2.748 1.00 0.00 O ATOM 230 CB GLU A 39 10.353 -5.875 2.571 1.00 0.00 C ATOM 231 CG GLU A 39 11.003 -7.019 3.331 1.00 0.00 C ATOM 232 CD GLU A 39 12.492 -7.127 3.064 1.00 0.00 C ATOM 233 OE1 GLU A 39 12.888 -7.072 1.880 1.00 0.00 O ATOM 234 OE2 GLU A 39 13.261 -7.266 4.038 1.00 0.00 O ATOM 0 H GLU A 39 10.710 -5.005 4.848 1.00 0.00 H new ATOM 0 HA GLU A 39 12.024 -4.532 2.434 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.300 -5.819 2.846 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.393 -6.090 1.503 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.839 -6.880 4.400 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.519 -7.956 3.053 1.00 0.00 H new ATOM 241 N LEU A 40 10.042 -3.579 0.823 1.00 0.00 N ATOM 242 CA LEU A 40 9.310 -2.597 0.032 1.00 0.00 C ATOM 243 C LEU A 40 8.750 -3.222 -1.240 1.00 0.00 C ATOM 244 O LEU A 40 9.356 -3.131 -2.308 1.00 0.00 O ATOM 245 CB LEU A 40 10.216 -1.417 -0.319 1.00 0.00 C ATOM 246 CG LEU A 40 9.526 -0.051 -0.320 1.00 0.00 C ATOM 247 CD1 LEU A 40 8.374 -0.038 -1.312 1.00 0.00 C ATOM 248 CD2 LEU A 40 9.032 0.297 1.075 1.00 0.00 C ATOM 0 H LEU A 40 10.387 -4.378 0.291 1.00 0.00 H new ATOM 0 HA LEU A 40 8.474 -2.239 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 40 11.043 -1.389 0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.648 -1.590 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 40 10.252 0.702 -0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.894 0.941 -1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.753 -0.244 -2.313 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.647 -0.802 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.544 1.271 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.320 -0.459 1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.877 0.328 1.763 1.00 0.00 H new ATOM 260 N TYR A 41 7.584 -3.844 -1.117 1.00 0.00 N ATOM 261 CA TYR A 41 6.929 -4.473 -2.256 1.00 0.00 C ATOM 262 C TYR A 41 5.621 -3.761 -2.570 1.00 0.00 C ATOM 263 O TYR A 41 5.399 -2.637 -2.126 1.00 0.00 O ATOM 264 CB TYR A 41 6.662 -5.952 -1.977 1.00 0.00 C ATOM 265 CG TYR A 41 7.835 -6.679 -1.356 1.00 0.00 C ATOM 266 CD1 TYR A 41 9.066 -6.725 -1.997 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.708 -7.321 -0.130 1.00 0.00 C ATOM 268 CE1 TYR A 41 10.139 -7.390 -1.433 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.776 -7.986 0.440 1.00 0.00 C ATOM 270 CZ TYR A 41 9.989 -8.018 -0.216 1.00 0.00 C ATOM 271 OH TYR A 41 11.056 -8.681 0.348 1.00 0.00 O ATOM 0 H TYR A 41 7.072 -3.926 -0.238 1.00 0.00 H new ATOM 0 HA TYR A 41 7.593 -4.396 -3.117 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.801 -6.037 -1.313 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.394 -6.446 -2.911 1.00 0.00 H new ATOM 0 HD1 TYR A 41 9.187 -6.234 -2.951 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.759 -7.300 0.385 1.00 0.00 H new ATOM 0 HE1 TYR A 41 11.090 -7.417 -1.944 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.662 -8.478 1.394 1.00 0.00 H new ATOM 0 HH TYR A 41 11.655 -8.033 0.775 1.00 0.00 H new ATOM 281 N GLY A 42 4.756 -4.419 -3.329 1.00 0.00 N ATOM 282 CA GLY A 42 3.483 -3.831 -3.674 1.00 0.00 C ATOM 283 C GLY A 42 3.485 -3.038 -4.972 1.00 0.00 C ATOM 284 O GLY A 42 2.513 -2.337 -5.246 1.00 0.00 O ATOM 0 H GLY A 42 4.916 -5.351 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.739 -4.624 -3.749 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.168 -3.175 -2.863 1.00 0.00 H new ATOM 288 N PRO A 43 4.540 -3.118 -5.817 1.00 0.00 N ATOM 289 CA PRO A 43 4.570 -2.376 -7.080 1.00 0.00 C ATOM 290 C PRO A 43 3.598 -2.951 -8.103 1.00 0.00 C ATOM 291 O PRO A 43 3.984 -3.294 -9.221 1.00 0.00 O ATOM 292 CB PRO A 43 6.014 -2.531 -7.556 1.00 0.00 C ATOM 293 CG PRO A 43 6.480 -3.803 -6.942 1.00 0.00 C ATOM 294 CD PRO A 43 5.758 -3.929 -5.628 1.00 0.00 C ATOM 0 HA PRO A 43 4.268 -1.337 -6.953 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.070 -2.573 -8.644 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.628 -1.689 -7.237 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.259 -4.651 -7.590 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.560 -3.790 -6.792 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.516 -4.968 -5.402 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.363 -3.556 -4.802 1.00 0.00 H new ATOM 302 N PHE A 44 2.335 -3.050 -7.708 1.00 0.00 N ATOM 303 CA PHE A 44 1.294 -3.580 -8.575 1.00 0.00 C ATOM 304 C PHE A 44 0.211 -2.531 -8.796 1.00 0.00 C ATOM 305 O PHE A 44 0.149 -1.531 -8.083 1.00 0.00 O ATOM 306 CB PHE A 44 0.696 -4.851 -7.967 1.00 0.00 C ATOM 307 CG PHE A 44 1.721 -5.754 -7.335 1.00 0.00 C ATOM 308 CD1 PHE A 44 2.131 -5.552 -6.027 1.00 0.00 C ATOM 309 CD2 PHE A 44 2.279 -6.803 -8.052 1.00 0.00 C ATOM 310 CE1 PHE A 44 3.075 -6.378 -5.445 1.00 0.00 C ATOM 311 CE2 PHE A 44 3.224 -7.631 -7.474 1.00 0.00 C ATOM 312 CZ PHE A 44 3.622 -7.417 -6.167 1.00 0.00 C ATOM 0 H PHE A 44 2.007 -2.767 -6.785 1.00 0.00 H new ATOM 0 HA PHE A 44 1.733 -3.833 -9.540 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.043 -4.572 -7.216 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.168 -5.403 -8.745 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.708 -4.739 -5.455 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.972 -6.975 -9.073 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.384 -6.209 -4.424 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.651 -8.444 -8.043 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.360 -8.062 -5.713 1.00 0.00 H new ATOM 322 N THR A 45 -0.636 -2.759 -9.792 1.00 0.00 N ATOM 323 CA THR A 45 -1.711 -1.824 -10.108 1.00 0.00 C ATOM 324 C THR A 45 -2.580 -1.553 -8.887 1.00 0.00 C ATOM 325 O THR A 45 -2.855 -2.456 -8.098 1.00 0.00 O ATOM 326 CB THR A 45 -2.569 -2.369 -11.249 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.376 -3.444 -10.801 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.756 -2.863 -12.425 1.00 0.00 C ATOM 0 H THR A 45 -0.600 -3.581 -10.394 1.00 0.00 H new ATOM 0 HA THR A 45 -1.257 -0.883 -10.420 1.00 0.00 H new ATOM 0 HB THR A 45 -3.180 -1.528 -11.578 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.919 -3.778 -11.545 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.426 -3.236 -13.199 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.160 -2.043 -12.825 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.095 -3.666 -12.099 1.00 0.00 H new ATOM 336 N SER A 46 -3.017 -0.303 -8.738 1.00 0.00 N ATOM 337 CA SER A 46 -3.865 0.082 -7.614 1.00 0.00 C ATOM 338 C SER A 46 -5.004 -0.916 -7.448 1.00 0.00 C ATOM 339 O SER A 46 -5.482 -1.159 -6.340 1.00 0.00 O ATOM 340 CB SER A 46 -4.427 1.489 -7.826 1.00 0.00 C ATOM 341 OG SER A 46 -5.231 1.547 -8.991 1.00 0.00 O ATOM 0 H SER A 46 -2.798 0.458 -9.381 1.00 0.00 H new ATOM 0 HA SER A 46 -3.260 0.081 -6.708 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.017 1.783 -6.958 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.607 2.202 -7.910 1.00 0.00 H new ATOM 0 HG SER A 46 -5.579 2.456 -9.103 1.00 0.00 H new ATOM 347 N ALA A 47 -5.421 -1.502 -8.565 1.00 0.00 N ATOM 348 CA ALA A 47 -6.487 -2.489 -8.566 1.00 0.00 C ATOM 349 C ALA A 47 -6.035 -3.762 -7.864 1.00 0.00 C ATOM 350 O ALA A 47 -6.796 -4.373 -7.112 1.00 0.00 O ATOM 351 CB ALA A 47 -6.909 -2.791 -9.995 1.00 0.00 C ATOM 0 H ALA A 47 -5.031 -1.306 -9.487 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.342 -2.086 -8.023 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.709 -3.532 -9.989 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.265 -1.877 -10.470 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.057 -3.181 -10.551 1.00 0.00 H new ATOM 357 N GLN A 48 -4.789 -4.152 -8.110 1.00 0.00 N ATOM 358 CA GLN A 48 -4.228 -5.349 -7.496 1.00 0.00 C ATOM 359 C GLN A 48 -4.033 -5.142 -5.998 1.00 0.00 C ATOM 360 O GLN A 48 -4.052 -6.098 -5.219 1.00 0.00 O ATOM 361 CB GLN A 48 -2.895 -5.710 -8.159 1.00 0.00 C ATOM 362 CG GLN A 48 -2.480 -7.160 -7.956 1.00 0.00 C ATOM 363 CD GLN A 48 -3.595 -8.144 -8.259 1.00 0.00 C ATOM 364 OE1 GLN A 48 -4.395 -7.844 -9.276 1.00 0.00 O flip ATOM 365 NE2 GLN A 48 -3.736 -9.164 -7.585 1.00 0.00 N flip ATOM 0 H GLN A 48 -4.149 -3.656 -8.730 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.928 -6.172 -7.643 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.965 -5.508 -9.228 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.115 -5.060 -7.763 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.625 -7.380 -8.595 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.152 -7.297 -6.926 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.099 -9.357 -6.812 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.490 -9.817 -7.799 1.00 0.00 H new ATOM 374 N MET A 49 -3.868 -3.886 -5.598 1.00 0.00 N ATOM 375 CA MET A 49 -3.691 -3.550 -4.193 1.00 0.00 C ATOM 376 C MET A 49 -5.027 -3.630 -3.470 1.00 0.00 C ATOM 377 O MET A 49 -5.128 -4.203 -2.385 1.00 0.00 O ATOM 378 CB MET A 49 -3.098 -2.147 -4.045 1.00 0.00 C ATOM 379 CG MET A 49 -1.578 -2.121 -4.063 1.00 0.00 C ATOM 380 SD MET A 49 -0.849 -3.106 -2.740 1.00 0.00 S ATOM 381 CE MET A 49 -1.726 -2.463 -1.316 1.00 0.00 C ATOM 0 H MET A 49 -3.853 -3.084 -6.229 1.00 0.00 H new ATOM 0 HA MET A 49 -2.999 -4.266 -3.749 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.473 -1.517 -4.851 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.449 -1.711 -3.110 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.224 -2.493 -5.024 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.235 -1.090 -3.974 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.076 -2.500 -0.441 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.021 -1.431 -1.506 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.615 -3.066 -1.133 1.00 0.00 H new ATOM 391 N GLN A 50 -6.057 -3.068 -4.093 1.00 0.00 N ATOM 392 CA GLN A 50 -7.398 -3.089 -3.527 1.00 0.00 C ATOM 393 C GLN A 50 -7.856 -4.533 -3.344 1.00 0.00 C ATOM 394 O GLN A 50 -8.581 -4.851 -2.405 1.00 0.00 O ATOM 395 CB GLN A 50 -8.368 -2.323 -4.437 1.00 0.00 C ATOM 396 CG GLN A 50 -9.840 -2.575 -4.142 1.00 0.00 C ATOM 397 CD GLN A 50 -10.301 -1.930 -2.849 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.089 -0.985 -2.862 1.00 0.00 O ATOM 399 NE2 GLN A 50 -9.814 -2.439 -1.723 1.00 0.00 N ATOM 0 H GLN A 50 -5.987 -2.592 -4.992 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.386 -2.600 -2.553 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.169 -1.255 -4.343 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.166 -2.595 -5.473 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.441 -2.193 -4.967 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.016 -3.649 -4.089 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.163 -3.223 -1.758 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.091 -2.046 -0.824 1.00 0.00 H new ATOM 408 N THR A 51 -7.411 -5.403 -4.246 1.00 0.00 N ATOM 409 CA THR A 51 -7.760 -6.816 -4.181 1.00 0.00 C ATOM 410 C THR A 51 -7.187 -7.441 -2.915 1.00 0.00 C ATOM 411 O THR A 51 -7.919 -8.012 -2.103 1.00 0.00 O ATOM 412 CB THR A 51 -7.232 -7.549 -5.415 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.741 -6.966 -6.601 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.588 -9.020 -5.437 1.00 0.00 C ATOM 0 H THR A 51 -6.808 -5.153 -5.030 1.00 0.00 H new ATOM 0 HA THR A 51 -8.846 -6.907 -4.158 1.00 0.00 H new ATOM 0 HB THR A 51 -6.147 -7.456 -5.363 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.356 -6.072 -6.717 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.183 -9.479 -6.339 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.166 -9.510 -4.560 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.672 -9.132 -5.428 1.00 0.00 H new ATOM 422 N TRP A 52 -5.873 -7.319 -2.747 1.00 0.00 N ATOM 423 CA TRP A 52 -5.198 -7.860 -1.574 1.00 0.00 C ATOM 424 C TRP A 52 -5.782 -7.266 -0.298 1.00 0.00 C ATOM 425 O TRP A 52 -6.090 -7.984 0.653 1.00 0.00 O ATOM 426 CB TRP A 52 -3.700 -7.564 -1.647 1.00 0.00 C ATOM 427 CG TRP A 52 -2.948 -8.502 -2.538 1.00 0.00 C ATOM 428 CD1 TRP A 52 -3.016 -9.866 -2.540 1.00 0.00 C ATOM 429 CD2 TRP A 52 -2.010 -8.147 -3.560 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.179 -10.380 -3.500 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.550 -9.344 -4.140 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.516 -6.931 -4.042 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.620 -9.359 -5.176 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.594 -6.947 -5.070 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.154 -8.154 -5.628 1.00 0.00 C ATOM 0 H TRP A 52 -5.255 -6.850 -3.409 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.349 -8.939 -1.557 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.556 -6.544 -2.003 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.279 -7.613 -0.643 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.638 -10.455 -1.882 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.047 -11.371 -3.703 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.850 -5.996 -3.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.278 -10.288 -5.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.206 -6.014 -5.450 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.568 -8.133 -6.431 1.00 0.00 H new ATOM 446 N VAL A 53 -5.934 -5.946 -0.290 1.00 0.00 N ATOM 447 CA VAL A 53 -6.486 -5.244 0.861 1.00 0.00 C ATOM 448 C VAL A 53 -7.940 -5.641 1.094 1.00 0.00 C ATOM 449 O VAL A 53 -8.363 -5.852 2.231 1.00 0.00 O ATOM 450 CB VAL A 53 -6.394 -3.715 0.675 1.00 0.00 C ATOM 451 CG1 VAL A 53 -6.990 -2.984 1.868 1.00 0.00 C ATOM 452 CG2 VAL A 53 -4.949 -3.295 0.454 1.00 0.00 C ATOM 0 H VAL A 53 -5.682 -5.340 -1.071 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.895 -5.530 1.731 1.00 0.00 H new ATOM 0 HB VAL A 53 -6.973 -3.443 -0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -6.912 -1.908 1.711 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.039 -3.260 1.977 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.447 -3.259 2.772 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.900 -2.214 0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.350 -3.584 1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.560 -3.785 -0.438 1.00 0.00 H new ATOM 462 N SER A 54 -8.697 -5.747 0.008 1.00 0.00 N ATOM 463 CA SER A 54 -10.103 -6.124 0.090 1.00 0.00 C ATOM 464 C SER A 54 -10.245 -7.617 0.367 1.00 0.00 C ATOM 465 O SER A 54 -11.174 -8.045 1.052 1.00 0.00 O ATOM 466 CB SER A 54 -10.830 -5.764 -1.206 1.00 0.00 C ATOM 467 OG SER A 54 -12.192 -6.151 -1.154 1.00 0.00 O ATOM 0 H SER A 54 -8.361 -5.577 -0.940 1.00 0.00 H new ATOM 0 HA SER A 54 -10.554 -5.571 0.914 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.761 -4.690 -1.379 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.342 -6.254 -2.048 1.00 0.00 H new ATOM 0 HG SER A 54 -12.633 -5.908 -1.994 1.00 0.00 H new ATOM 473 N GLU A 55 -9.317 -8.404 -0.170 1.00 0.00 N ATOM 474 CA GLU A 55 -9.341 -9.849 0.021 1.00 0.00 C ATOM 475 C GLU A 55 -9.127 -10.205 1.488 1.00 0.00 C ATOM 476 O GLU A 55 -9.729 -11.148 2.004 1.00 0.00 O ATOM 477 CB GLU A 55 -8.266 -10.518 -0.839 1.00 0.00 C ATOM 478 CG GLU A 55 -8.741 -10.871 -2.238 1.00 0.00 C ATOM 479 CD GLU A 55 -7.975 -12.035 -2.836 1.00 0.00 C ATOM 480 OE1 GLU A 55 -6.813 -12.253 -2.428 1.00 0.00 O ATOM 481 OE2 GLU A 55 -8.534 -12.728 -3.711 1.00 0.00 O ATOM 0 H GLU A 55 -8.541 -8.066 -0.739 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.321 -10.215 -0.286 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.406 -9.853 -0.913 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.925 -11.425 -0.340 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.802 -11.117 -2.206 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -8.635 -10.000 -2.885 1.00 0.00 H new ATOM 488 N GLY A 56 -8.264 -9.447 2.156 1.00 0.00 N ATOM 489 CA GLY A 56 -7.985 -9.697 3.558 1.00 0.00 C ATOM 490 C GLY A 56 -6.531 -10.052 3.814 1.00 0.00 C ATOM 491 O GLY A 56 -6.153 -10.366 4.943 1.00 0.00 O ATOM 0 H GLY A 56 -7.752 -8.663 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.246 -8.813 4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.620 -10.509 3.911 1.00 0.00 H new ATOM 495 N TYR A 57 -5.712 -10.002 2.767 1.00 0.00 N ATOM 496 CA TYR A 57 -4.293 -10.321 2.888 1.00 0.00 C ATOM 497 C TYR A 57 -3.640 -9.493 3.992 1.00 0.00 C ATOM 498 O TYR A 57 -2.708 -9.949 4.655 1.00 0.00 O ATOM 499 CB TYR A 57 -3.579 -10.076 1.556 1.00 0.00 C ATOM 500 CG TYR A 57 -3.088 -11.341 0.889 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.929 -12.093 0.077 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.784 -11.784 1.070 1.00 0.00 C ATOM 503 CE1 TYR A 57 -3.484 -13.250 -0.534 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.332 -12.939 0.461 1.00 0.00 C ATOM 505 CZ TYR A 57 -2.185 -13.669 -0.339 1.00 0.00 C ATOM 506 OH TYR A 57 -1.738 -14.820 -0.946 1.00 0.00 O ATOM 0 H TYR A 57 -6.007 -9.744 1.825 1.00 0.00 H new ATOM 0 HA TYR A 57 -4.203 -11.375 3.151 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -4.259 -9.559 0.879 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.731 -9.412 1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.947 -11.768 -0.079 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -1.112 -11.216 1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -4.151 -13.823 -1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -0.315 -13.269 0.611 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.800 -14.973 -0.707 1.00 0.00 H new ATOM 516 N PHE A 58 -4.135 -8.274 4.184 1.00 0.00 N ATOM 517 CA PHE A 58 -3.601 -7.384 5.209 1.00 0.00 C ATOM 518 C PHE A 58 -4.640 -7.129 6.298 1.00 0.00 C ATOM 519 O PHE A 58 -5.286 -6.082 6.318 1.00 0.00 O ATOM 520 CB PHE A 58 -3.160 -6.053 4.590 1.00 0.00 C ATOM 521 CG PHE A 58 -2.590 -6.180 3.204 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.824 -7.280 2.851 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.821 -5.198 2.255 1.00 0.00 C ATOM 524 CE1 PHE A 58 -1.301 -7.397 1.578 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.300 -5.310 0.980 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.539 -6.411 0.641 1.00 0.00 C ATOM 0 H PHE A 58 -4.905 -7.880 3.643 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.735 -7.870 5.658 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.015 -5.378 4.559 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.414 -5.593 5.238 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.634 -8.054 3.580 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.415 -4.334 2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.706 -8.259 1.316 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.488 -4.537 0.249 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.131 -6.501 -0.355 1.00 0.00 H new ATOM 536 N PRO A 59 -4.814 -8.089 7.223 1.00 0.00 N ATOM 537 CA PRO A 59 -5.781 -7.961 8.320 1.00 0.00 C ATOM 538 C PRO A 59 -5.409 -6.845 9.288 1.00 0.00 C ATOM 539 O PRO A 59 -6.278 -6.245 9.923 1.00 0.00 O ATOM 540 CB PRO A 59 -5.715 -9.322 9.020 1.00 0.00 C ATOM 541 CG PRO A 59 -4.381 -9.876 8.658 1.00 0.00 C ATOM 542 CD PRO A 59 -4.084 -9.369 7.276 1.00 0.00 C ATOM 0 HA PRO A 59 -6.776 -7.705 7.957 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.819 -9.216 10.100 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.519 -9.978 8.685 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.618 -9.551 9.365 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.392 -10.966 8.680 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.014 -9.229 7.119 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.430 -10.062 6.510 1.00 0.00 H new ATOM 550 N ASP A 60 -4.115 -6.570 9.397 1.00 0.00 N ATOM 551 CA ASP A 60 -3.626 -5.525 10.286 1.00 0.00 C ATOM 552 C ASP A 60 -3.199 -4.285 9.501 1.00 0.00 C ATOM 553 O ASP A 60 -2.667 -3.333 10.072 1.00 0.00 O ATOM 554 CB ASP A 60 -2.451 -6.050 11.114 1.00 0.00 C ATOM 555 CG ASP A 60 -1.912 -5.015 12.083 1.00 0.00 C ATOM 556 OD1 ASP A 60 -2.489 -4.876 13.182 1.00 0.00 O ATOM 557 OD2 ASP A 60 -0.916 -4.343 11.742 1.00 0.00 O ATOM 0 H ASP A 60 -3.384 -7.058 8.879 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.440 -5.240 10.953 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.768 -6.932 11.670 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.652 -6.366 10.444 1.00 0.00 H new ATOM 562 N GLY A 61 -3.431 -4.299 8.190 1.00 0.00 N ATOM 563 CA GLY A 61 -3.055 -3.170 7.361 1.00 0.00 C ATOM 564 C GLY A 61 -1.580 -3.182 7.014 1.00 0.00 C ATOM 565 O GLY A 61 -0.792 -3.876 7.654 1.00 0.00 O ATOM 0 H GLY A 61 -3.872 -5.071 7.690 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.643 -3.183 6.443 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.297 -2.243 7.881 1.00 0.00 H new ATOM 569 N VAL A 62 -1.204 -2.415 5.996 1.00 0.00 N ATOM 570 CA VAL A 62 0.186 -2.347 5.570 1.00 0.00 C ATOM 571 C VAL A 62 0.593 -0.917 5.237 1.00 0.00 C ATOM 572 O VAL A 62 -0.254 -0.042 5.066 1.00 0.00 O ATOM 573 CB VAL A 62 0.444 -3.239 4.341 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.495 -4.704 4.744 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.622 -3.009 3.279 1.00 0.00 C ATOM 0 H VAL A 62 -1.842 -1.834 5.453 1.00 0.00 H new ATOM 0 HA VAL A 62 0.786 -2.708 6.405 1.00 0.00 H new ATOM 0 HB VAL A 62 1.411 -2.968 3.918 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.678 -5.318 3.862 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.299 -4.855 5.465 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.455 -4.991 5.195 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.422 -3.648 2.419 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.603 -3.249 3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.605 -1.965 2.967 1.00 0.00 H new ATOM 585 N TYR A 63 1.899 -0.691 5.141 1.00 0.00 N ATOM 586 CA TYR A 63 2.428 0.626 4.823 1.00 0.00 C ATOM 587 C TYR A 63 2.326 0.891 3.325 1.00 0.00 C ATOM 588 O TYR A 63 3.278 0.664 2.578 1.00 0.00 O ATOM 589 CB TYR A 63 3.884 0.724 5.280 1.00 0.00 C ATOM 590 CG TYR A 63 4.107 1.717 6.399 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.176 1.863 7.419 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.250 2.505 6.434 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.379 2.769 8.444 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.460 3.412 7.454 1.00 0.00 C ATOM 595 CZ TYR A 63 4.521 3.541 8.457 1.00 0.00 C ATOM 596 OH TYR A 63 4.726 4.442 9.475 1.00 0.00 O ATOM 0 H TYR A 63 2.611 -1.408 5.280 1.00 0.00 H new ATOM 0 HA TYR A 63 1.840 1.379 5.347 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.219 -0.260 5.608 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.504 1.005 4.429 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.280 1.260 7.412 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.987 2.407 5.651 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.646 2.871 9.231 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.354 4.017 7.467 1.00 0.00 H new ATOM 0 HH TYR A 63 5.579 4.905 9.336 1.00 0.00 H new ATOM 606 N CYS A 64 1.161 1.360 2.889 1.00 0.00 N ATOM 607 CA CYS A 64 0.936 1.639 1.476 1.00 0.00 C ATOM 608 C CYS A 64 1.588 2.953 1.056 1.00 0.00 C ATOM 609 O CYS A 64 1.633 3.913 1.825 1.00 0.00 O ATOM 610 CB CYS A 64 -0.562 1.680 1.170 1.00 0.00 C ATOM 611 SG CYS A 64 -1.218 0.136 0.498 1.00 0.00 S ATOM 0 H CYS A 64 0.361 1.554 3.492 1.00 0.00 H new ATOM 0 HA CYS A 64 1.396 0.833 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.102 1.925 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.755 2.484 0.460 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.366 -0.367 -0.345 1.00 0.00 H new ATOM 617 N ARG A 65 2.091 2.979 -0.173 1.00 0.00 N ATOM 618 CA ARG A 65 2.741 4.155 -0.718 1.00 0.00 C ATOM 619 C ARG A 65 2.708 4.101 -2.245 1.00 0.00 C ATOM 620 O ARG A 65 2.850 3.032 -2.836 1.00 0.00 O ATOM 621 CB ARG A 65 4.183 4.230 -0.206 1.00 0.00 C ATOM 622 CG ARG A 65 5.066 5.199 -0.970 1.00 0.00 C ATOM 623 CD ARG A 65 5.397 6.430 -0.140 1.00 0.00 C ATOM 624 NE ARG A 65 4.209 7.233 0.140 1.00 0.00 N ATOM 625 CZ ARG A 65 3.551 7.931 -0.784 1.00 0.00 C ATOM 626 NH1 ARG A 65 3.972 7.942 -2.042 1.00 0.00 N ATOM 627 NH2 ARG A 65 2.472 8.623 -0.447 1.00 0.00 N ATOM 0 H ARG A 65 2.058 2.186 -0.814 1.00 0.00 H new ATOM 0 HA ARG A 65 2.212 5.051 -0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 65 4.169 4.520 0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.626 3.236 -0.256 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.989 4.698 -1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.564 5.503 -1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.857 6.122 0.799 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.130 7.039 -0.669 1.00 0.00 H new ATOM 0 HE ARG A 65 3.863 7.261 1.099 1.00 0.00 H new ATOM 0 HH11 ARG A 65 4.804 7.414 -2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 65 3.464 8.478 -2.745 1.00 0.00 H new ATOM 0 HH21 ARG A 65 2.146 8.621 0.520 1.00 0.00 H new ATOM 0 HH22 ARG A 65 1.968 9.158 -1.154 1.00 0.00 H new ATOM 641 N LYS A 66 2.515 5.252 -2.878 1.00 0.00 N ATOM 642 CA LYS A 66 2.458 5.320 -4.330 1.00 0.00 C ATOM 643 C LYS A 66 3.857 5.406 -4.928 1.00 0.00 C ATOM 644 O LYS A 66 4.725 6.109 -4.409 1.00 0.00 O ATOM 645 CB LYS A 66 1.631 6.529 -4.761 1.00 0.00 C ATOM 646 CG LYS A 66 0.153 6.224 -4.932 1.00 0.00 C ATOM 647 CD LYS A 66 -0.543 7.278 -5.780 1.00 0.00 C ATOM 648 CE LYS A 66 -1.422 8.184 -4.933 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.597 9.526 -5.555 1.00 0.00 N ATOM 0 H LYS A 66 2.396 6.149 -2.408 1.00 0.00 H new ATOM 0 HA LYS A 66 1.986 4.409 -4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.747 7.321 -4.021 1.00 0.00 H new ATOM 0 HB3 LYS A 66 2.026 6.912 -5.702 1.00 0.00 H new ATOM 0 HG2 LYS A 66 0.035 5.246 -5.398 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.324 6.171 -3.953 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.203 7.877 -6.302 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.150 6.790 -6.543 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.397 7.718 -4.795 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -0.980 8.297 -3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.202 10.114 -4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.669 9.982 -5.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -2.042 9.420 -6.489 1.00 0.00 H new ATOM 663 N LEU A 67 4.069 4.683 -6.022 1.00 0.00 N ATOM 664 CA LEU A 67 5.363 4.673 -6.693 1.00 0.00 C ATOM 665 C LEU A 67 5.625 6.008 -7.383 1.00 0.00 C ATOM 666 O LEU A 67 6.502 6.768 -6.973 1.00 0.00 O ATOM 667 CB LEU A 67 5.432 3.535 -7.715 1.00 0.00 C ATOM 668 CG LEU A 67 4.664 2.265 -7.336 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.911 1.170 -8.356 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.060 1.794 -5.945 1.00 0.00 C ATOM 0 H LEU A 67 3.361 4.096 -6.463 1.00 0.00 H new ATOM 0 HA LEU A 67 6.132 4.514 -5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.048 3.901 -8.667 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.478 3.273 -7.872 1.00 0.00 H new ATOM 0 HG LEU A 67 3.599 2.498 -7.330 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.358 0.275 -8.071 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.577 1.505 -9.338 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.976 0.941 -8.394 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.503 0.891 -5.695 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.128 1.579 -5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.832 2.574 -5.218 1.00 0.00 H new ATOM 682 N ASP A 68 4.858 6.288 -8.432 1.00 0.00 N ATOM 683 CA ASP A 68 5.005 7.529 -9.180 1.00 0.00 C ATOM 684 C ASP A 68 3.690 8.311 -9.200 1.00 0.00 C ATOM 685 O ASP A 68 2.638 7.752 -9.511 1.00 0.00 O ATOM 686 CB ASP A 68 5.451 7.225 -10.608 1.00 0.00 C ATOM 687 CG ASP A 68 6.117 8.412 -11.274 1.00 0.00 C ATOM 688 OD1 ASP A 68 7.156 8.877 -10.758 1.00 0.00 O ATOM 689 OD2 ASP A 68 5.602 8.878 -12.312 1.00 0.00 O ATOM 0 H ASP A 68 4.127 5.670 -8.783 1.00 0.00 H new ATOM 0 HA ASP A 68 5.761 8.140 -8.688 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.143 6.383 -10.597 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.587 6.920 -11.198 1.00 0.00 H new ATOM 694 N PRO A 69 3.725 9.617 -8.870 1.00 0.00 N ATOM 695 CA PRO A 69 4.953 10.324 -8.493 1.00 0.00 C ATOM 696 C PRO A 69 5.375 10.029 -7.054 1.00 0.00 C ATOM 697 O PRO A 69 4.536 9.974 -6.155 1.00 0.00 O ATOM 698 CB PRO A 69 4.563 11.793 -8.644 1.00 0.00 C ATOM 699 CG PRO A 69 3.103 11.821 -8.350 1.00 0.00 C ATOM 700 CD PRO A 69 2.549 10.508 -8.841 1.00 0.00 C ATOM 0 HA PRO A 69 5.805 10.025 -9.104 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.120 12.425 -7.952 1.00 0.00 H new ATOM 0 HB3 PRO A 69 4.773 12.159 -9.649 1.00 0.00 H new ATOM 0 HG2 PRO A 69 2.923 11.944 -7.282 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.621 12.659 -8.853 1.00 0.00 H new ATOM 0 HD2 PRO A 69 1.775 10.127 -8.175 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.099 10.608 -9.829 1.00 0.00 H new ATOM 708 N PRO A 70 6.684 9.833 -6.813 1.00 0.00 N ATOM 709 CA PRO A 70 7.203 9.543 -5.475 1.00 0.00 C ATOM 710 C PRO A 70 7.266 10.788 -4.595 1.00 0.00 C ATOM 711 O PRO A 70 8.142 11.636 -4.766 1.00 0.00 O ATOM 712 CB PRO A 70 8.608 9.015 -5.756 1.00 0.00 C ATOM 713 CG PRO A 70 9.017 9.698 -7.016 1.00 0.00 C ATOM 714 CD PRO A 70 7.760 9.878 -7.824 1.00 0.00 C ATOM 0 HA PRO A 70 6.568 8.844 -4.930 1.00 0.00 H new ATOM 0 HB2 PRO A 70 9.291 9.248 -4.939 1.00 0.00 H new ATOM 0 HB3 PRO A 70 8.609 7.931 -5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.484 10.660 -6.803 1.00 0.00 H new ATOM 0 HG3 PRO A 70 9.749 9.102 -7.562 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.763 10.825 -8.364 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.645 9.088 -8.567 1.00 0.00 H new ATOM 722 N GLY A 71 6.333 10.891 -3.655 1.00 0.00 N ATOM 723 CA GLY A 71 6.303 12.034 -2.767 1.00 0.00 C ATOM 724 C GLY A 71 5.319 11.860 -1.626 1.00 0.00 C ATOM 725 O GLY A 71 4.222 12.419 -1.651 1.00 0.00 O ATOM 0 H GLY A 71 5.598 10.203 -3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.300 12.199 -2.360 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.039 12.925 -3.337 1.00 0.00 H new ATOM 729 N GLY A 72 5.712 11.083 -0.620 1.00 0.00 N ATOM 730 CA GLY A 72 4.845 10.853 0.520 1.00 0.00 C ATOM 731 C GLY A 72 5.574 10.204 1.680 1.00 0.00 C ATOM 732 O GLY A 72 6.626 9.591 1.495 1.00 0.00 O ATOM 0 H GLY A 72 6.614 10.610 -0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 72 4.420 11.802 0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 72 4.012 10.218 0.217 1.00 0.00 H new ATOM 736 N GLN A 73 5.017 10.339 2.879 1.00 0.00 N ATOM 737 CA GLN A 73 5.623 9.759 4.071 1.00 0.00 C ATOM 738 C GLN A 73 4.804 8.582 4.584 1.00 0.00 C ATOM 739 O GLN A 73 4.156 8.666 5.628 1.00 0.00 O ATOM 740 CB GLN A 73 5.759 10.812 5.166 1.00 0.00 C ATOM 741 CG GLN A 73 4.518 11.673 5.343 1.00 0.00 C ATOM 742 CD GLN A 73 4.607 12.581 6.554 1.00 0.00 C ATOM 743 OE1 GLN A 73 5.490 12.426 7.397 1.00 0.00 O ATOM 744 NE2 GLN A 73 3.687 13.534 6.648 1.00 0.00 N ATOM 0 H GLN A 73 4.148 10.845 3.050 1.00 0.00 H new ATOM 0 HA GLN A 73 6.615 9.397 3.799 1.00 0.00 H new ATOM 0 HB2 GLN A 73 5.983 10.315 6.110 1.00 0.00 H new ATOM 0 HB3 GLN A 73 6.608 11.456 4.935 1.00 0.00 H new ATOM 0 HG2 GLN A 73 4.370 12.279 4.449 1.00 0.00 H new ATOM 0 HG3 GLN A 73 3.644 11.029 5.440 1.00 0.00 H new ATOM 0 HE21 GLN A 73 2.973 13.626 5.926 1.00 0.00 H new ATOM 0 HE22 GLN A 73 3.695 14.174 7.443 1.00 0.00 H new ATOM 753 N PHE A 74 4.846 7.485 3.843 1.00 0.00 N ATOM 754 CA PHE A 74 4.116 6.277 4.212 1.00 0.00 C ATOM 755 C PHE A 74 2.618 6.552 4.310 1.00 0.00 C ATOM 756 O PHE A 74 2.197 7.686 4.544 1.00 0.00 O ATOM 757 CB PHE A 74 4.633 5.729 5.543 1.00 0.00 C ATOM 758 CG PHE A 74 6.131 5.756 5.663 1.00 0.00 C ATOM 759 CD1 PHE A 74 6.927 5.145 4.707 1.00 0.00 C ATOM 760 CD2 PHE A 74 6.742 6.396 6.729 1.00 0.00 C ATOM 761 CE1 PHE A 74 8.305 5.169 4.814 1.00 0.00 C ATOM 762 CE2 PHE A 74 8.119 6.424 6.841 1.00 0.00 C ATOM 763 CZ PHE A 74 8.902 5.809 5.883 1.00 0.00 C ATOM 0 H PHE A 74 5.380 7.405 2.978 1.00 0.00 H new ATOM 0 HA PHE A 74 4.280 5.533 3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 74 4.201 6.310 6.358 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.286 4.703 5.664 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.465 4.644 3.869 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.135 6.878 7.481 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.914 4.688 4.063 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.583 6.926 7.677 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.978 5.829 5.970 1.00 0.00 H new ATOM 773 N TYR A 75 1.815 5.508 4.130 1.00 0.00 N ATOM 774 CA TYR A 75 0.365 5.640 4.201 1.00 0.00 C ATOM 775 C TYR A 75 -0.295 4.282 4.419 1.00 0.00 C ATOM 776 O TYR A 75 -0.340 3.450 3.513 1.00 0.00 O ATOM 777 CB TYR A 75 -0.173 6.287 2.921 1.00 0.00 C ATOM 778 CG TYR A 75 -0.635 7.714 3.113 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.453 8.061 4.181 1.00 0.00 C ATOM 780 CD2 TYR A 75 -0.252 8.713 2.227 1.00 0.00 C ATOM 781 CE1 TYR A 75 -1.877 9.364 4.360 1.00 0.00 C ATOM 782 CE2 TYR A 75 -0.673 10.019 2.399 1.00 0.00 C ATOM 783 CZ TYR A 75 -1.485 10.339 3.466 1.00 0.00 C ATOM 784 OH TYR A 75 -1.905 11.638 3.642 1.00 0.00 O ATOM 0 H TYR A 75 2.144 4.563 3.934 1.00 0.00 H new ATOM 0 HA TYR A 75 0.124 6.279 5.050 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.605 6.265 2.158 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.005 5.692 2.545 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -1.762 7.300 4.882 1.00 0.00 H new ATOM 0 HD2 TYR A 75 0.385 8.466 1.390 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.512 9.618 5.196 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -0.367 10.784 1.701 1.00 0.00 H new ATOM 0 HH TYR A 75 -1.540 12.200 2.927 1.00 0.00 H new ATOM 794 N ASN A 76 -0.805 4.065 5.627 1.00 0.00 N ATOM 795 CA ASN A 76 -1.463 2.809 5.966 1.00 0.00 C ATOM 796 C ASN A 76 -2.657 2.558 5.052 1.00 0.00 C ATOM 797 O ASN A 76 -3.555 3.393 4.943 1.00 0.00 O ATOM 798 CB ASN A 76 -1.917 2.826 7.427 1.00 0.00 C ATOM 799 CG ASN A 76 -2.397 1.467 7.899 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.497 1.336 8.435 1.00 0.00 O ATOM 801 ND2 ASN A 76 -1.570 0.446 7.700 1.00 0.00 N ATOM 0 H ASN A 76 -0.775 4.744 6.388 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.745 2.001 5.826 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.091 3.156 8.057 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -2.720 3.554 7.547 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -1.838 -0.493 7.996 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -0.667 0.601 7.251 1.00 0.00 H new ATOM 808 N SER A 77 -2.661 1.402 4.394 1.00 0.00 N ATOM 809 CA SER A 77 -3.744 1.039 3.484 1.00 0.00 C ATOM 810 C SER A 77 -5.102 1.171 4.165 1.00 0.00 C ATOM 811 O SER A 77 -6.093 1.531 3.529 1.00 0.00 O ATOM 812 CB SER A 77 -3.553 -0.391 2.976 1.00 0.00 C ATOM 813 OG SER A 77 -3.938 -1.337 3.960 1.00 0.00 O ATOM 0 H SER A 77 -1.926 0.700 4.474 1.00 0.00 H new ATOM 0 HA SER A 77 -3.716 1.726 2.639 1.00 0.00 H new ATOM 0 HB2 SER A 77 -4.143 -0.541 2.072 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.509 -0.548 2.705 1.00 0.00 H new ATOM 0 HG SER A 77 -3.808 -2.243 3.611 1.00 0.00 H new ATOM 819 N LYS A 78 -5.140 0.881 5.460 1.00 0.00 N ATOM 820 CA LYS A 78 -6.378 0.971 6.226 1.00 0.00 C ATOM 821 C LYS A 78 -6.889 2.411 6.284 1.00 0.00 C ATOM 822 O LYS A 78 -8.045 2.651 6.632 1.00 0.00 O ATOM 823 CB LYS A 78 -6.164 0.433 7.643 1.00 0.00 C ATOM 824 CG LYS A 78 -7.218 -0.575 8.073 1.00 0.00 C ATOM 825 CD LYS A 78 -6.928 -1.127 9.459 1.00 0.00 C ATOM 826 CE LYS A 78 -7.221 -2.616 9.539 1.00 0.00 C ATOM 827 NZ LYS A 78 -8.519 -2.962 8.898 1.00 0.00 N ATOM 0 H LYS A 78 -4.329 0.582 6.002 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.130 0.364 5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.181 -0.034 7.702 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.163 1.268 8.344 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.200 -0.101 8.067 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -7.255 -1.394 7.354 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.883 -0.947 9.712 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -7.531 -0.597 10.196 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.418 -3.171 9.054 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -7.238 -2.927 10.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -8.905 -3.822 9.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -9.189 -2.177 9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -8.371 -3.130 7.882 1.00 0.00 H new ATOM 841 N ARG A 79 -6.024 3.365 5.945 1.00 0.00 N ATOM 842 CA ARG A 79 -6.400 4.775 5.965 1.00 0.00 C ATOM 843 C ARG A 79 -6.423 5.366 4.555 1.00 0.00 C ATOM 844 O ARG A 79 -6.578 6.576 4.387 1.00 0.00 O ATOM 845 CB ARG A 79 -5.430 5.566 6.845 1.00 0.00 C ATOM 846 CG ARG A 79 -6.118 6.565 7.763 1.00 0.00 C ATOM 847 CD ARG A 79 -6.936 7.574 6.973 1.00 0.00 C ATOM 848 NE ARG A 79 -7.485 8.623 7.830 1.00 0.00 N ATOM 849 CZ ARG A 79 -8.291 9.589 7.394 1.00 0.00 C ATOM 850 NH1 ARG A 79 -8.643 9.643 6.115 1.00 0.00 N ATOM 851 NH2 ARG A 79 -8.746 10.503 8.239 1.00 0.00 N ATOM 0 H ARG A 79 -5.062 3.187 5.655 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.406 4.847 6.379 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.850 4.869 7.450 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.724 6.098 6.207 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.767 6.034 8.459 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.370 7.088 8.359 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.310 8.025 6.203 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.750 7.060 6.462 1.00 0.00 H new ATOM 0 HE ARG A 79 -7.236 8.615 8.819 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.296 8.942 5.460 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -9.261 10.385 5.787 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -8.479 10.466 9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -9.363 11.243 7.906 1.00 0.00 H new ATOM 865 N ILE A 80 -6.269 4.513 3.545 1.00 0.00 N ATOM 866 CA ILE A 80 -6.275 4.964 2.160 1.00 0.00 C ATOM 867 C ILE A 80 -7.588 4.604 1.470 1.00 0.00 C ATOM 868 O ILE A 80 -8.255 3.640 1.847 1.00 0.00 O ATOM 869 CB ILE A 80 -5.101 4.355 1.368 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.772 4.799 1.978 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.175 4.756 -0.100 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.562 4.292 1.228 1.00 0.00 C ATOM 0 H ILE A 80 -6.139 3.508 3.662 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.166 6.048 2.177 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.169 3.269 1.426 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.741 5.888 2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.721 4.451 3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.337 4.315 -0.640 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.111 4.398 -0.528 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.130 5.842 -0.183 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.655 4.647 1.718 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.568 3.202 1.221 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.588 4.661 0.203 1.00 0.00 H new ATOM 884 N ASP A 81 -7.947 5.382 0.456 1.00 0.00 N ATOM 885 CA ASP A 81 -9.176 5.145 -0.292 1.00 0.00 C ATOM 886 C ASP A 81 -8.867 4.520 -1.648 1.00 0.00 C ATOM 887 O ASP A 81 -8.048 5.036 -2.407 1.00 0.00 O ATOM 888 CB ASP A 81 -9.945 6.454 -0.481 1.00 0.00 C ATOM 889 CG ASP A 81 -11.413 6.220 -0.776 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.713 5.391 -1.659 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.261 6.865 -0.126 1.00 0.00 O ATOM 0 H ASP A 81 -7.404 6.183 0.133 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.795 4.452 0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.850 7.062 0.419 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.498 7.021 -1.298 1.00 0.00 H new ATOM 896 N PHE A 82 -9.525 3.403 -1.946 1.00 0.00 N ATOM 897 CA PHE A 82 -9.313 2.707 -3.210 1.00 0.00 C ATOM 898 C PHE A 82 -10.520 2.853 -4.133 1.00 0.00 C ATOM 899 O PHE A 82 -10.763 2.003 -4.989 1.00 0.00 O ATOM 900 CB PHE A 82 -9.027 1.227 -2.957 1.00 0.00 C ATOM 901 CG PHE A 82 -7.766 0.983 -2.176 1.00 0.00 C ATOM 902 CD1 PHE A 82 -6.526 1.223 -2.745 1.00 0.00 C ATOM 903 CD2 PHE A 82 -7.823 0.511 -0.875 1.00 0.00 C ATOM 904 CE1 PHE A 82 -5.364 0.997 -2.029 1.00 0.00 C ATOM 905 CE2 PHE A 82 -6.666 0.282 -0.155 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.435 0.527 -0.732 1.00 0.00 C ATOM 0 H PHE A 82 -10.208 2.962 -1.330 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.453 3.161 -3.701 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -9.868 0.790 -2.419 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.957 0.710 -3.914 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -6.466 1.591 -3.759 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -8.783 0.320 -0.418 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -4.403 1.188 -2.483 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -6.724 -0.088 0.858 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.530 0.351 -0.170 1.00 0.00 H new ATOM 916 N ASP A 83 -11.273 3.936 -3.959 1.00 0.00 N ATOM 917 CA ASP A 83 -12.451 4.186 -4.785 1.00 0.00 C ATOM 918 C ASP A 83 -12.556 5.664 -5.150 1.00 0.00 C ATOM 919 O ASP A 83 -13.652 6.196 -5.320 1.00 0.00 O ATOM 920 CB ASP A 83 -13.732 3.729 -4.073 1.00 0.00 C ATOM 921 CG ASP A 83 -13.589 3.684 -2.562 1.00 0.00 C ATOM 922 OD1 ASP A 83 -12.856 2.806 -2.061 1.00 0.00 O ATOM 923 OD2 ASP A 83 -14.211 4.528 -1.883 1.00 0.00 O ATOM 0 H ASP A 83 -11.090 4.652 -3.256 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.339 3.607 -5.701 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -14.547 4.404 -4.335 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -14.009 2.739 -4.436 1.00 0.00 H new ATOM 928 N LEU A 84 -11.404 6.318 -5.277 1.00 0.00 N ATOM 929 CA LEU A 84 -11.360 7.730 -5.631 1.00 0.00 C ATOM 930 C LEU A 84 -10.147 8.031 -6.505 1.00 0.00 C ATOM 931 O LEU A 84 -9.599 9.131 -6.466 1.00 0.00 O ATOM 932 CB LEU A 84 -11.321 8.602 -4.373 1.00 0.00 C ATOM 933 CG LEU A 84 -12.232 8.146 -3.234 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.914 8.912 -1.959 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.693 8.328 -3.613 1.00 0.00 C ATOM 0 H LEU A 84 -10.488 5.890 -5.139 1.00 0.00 H new ATOM 0 HA LEU A 84 -12.264 7.962 -6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -10.295 8.635 -4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.593 9.621 -4.648 1.00 0.00 H new ATOM 0 HG LEU A 84 -12.053 7.086 -3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -12.572 8.575 -1.158 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.877 8.733 -1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -12.065 9.978 -2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -14.326 7.998 -2.790 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.887 9.380 -3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.915 7.736 -4.501 1.00 0.00 H new ATOM 947 N TYR A 85 -9.733 7.043 -7.293 1.00 0.00 N ATOM 948 CA TYR A 85 -8.583 7.201 -8.175 1.00 0.00 C ATOM 949 C TYR A 85 -8.894 6.682 -9.575 1.00 0.00 C ATOM 950 O TYR A 85 -8.653 7.366 -10.569 1.00 0.00 O ATOM 951 CB TYR A 85 -7.373 6.462 -7.602 1.00 0.00 C ATOM 952 CG TYR A 85 -6.929 6.981 -6.253 1.00 0.00 C ATOM 953 CD1 TYR A 85 -6.748 8.341 -6.037 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.693 6.111 -5.195 1.00 0.00 C ATOM 955 CE1 TYR A 85 -6.343 8.820 -4.806 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.289 6.583 -3.961 1.00 0.00 C ATOM 957 CZ TYR A 85 -6.115 7.937 -3.772 1.00 0.00 C ATOM 958 OH TYR A 85 -5.713 8.411 -2.544 1.00 0.00 O ATOM 0 H TYR A 85 -10.177 6.126 -7.338 1.00 0.00 H new ATOM 0 HA TYR A 85 -8.353 8.264 -8.245 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.614 5.403 -7.513 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.543 6.542 -8.304 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -6.927 9.035 -6.845 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -6.828 5.049 -5.340 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -6.206 9.880 -4.655 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.110 5.894 -3.148 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.597 7.660 -1.925 1.00 0.00 H new ATOM 968 N THR A 86 -9.432 5.468 -9.644 1.00 0.00 N ATOM 969 CA THR A 86 -9.776 4.857 -10.922 1.00 0.00 C ATOM 970 C THR A 86 -11.041 5.481 -11.501 1.00 0.00 C ATOM 971 O THR A 86 -11.973 5.764 -10.719 1.00 0.00 O ATOM 972 CB THR A 86 -9.970 3.349 -10.753 1.00 0.00 C ATOM 973 OG1 THR A 86 -11.143 3.074 -10.008 1.00 0.00 O ATOM 974 CG2 THR A 86 -8.812 2.671 -10.055 1.00 0.00 C ATOM 975 OXT THR A 86 -11.089 5.685 -12.733 1.00 0.00 O ATOM 0 H THR A 86 -9.639 4.889 -8.830 1.00 0.00 H new ATOM 0 HA THR A 86 -8.954 5.037 -11.615 1.00 0.00 H new ATOM 0 HB THR A 86 -10.044 2.952 -11.766 1.00 0.00 H new ATOM 0 HG1 THR A 86 -11.250 2.105 -9.912 1.00 0.00 H new ATOM 0 HG21 THR A 86 -9.014 1.603 -9.968 1.00 0.00 H new ATOM 0 HG22 THR A 86 -7.900 2.822 -10.633 1.00 0.00 H new ATOM 0 HG23 THR A 86 -8.686 3.099 -9.060 1.00 0.00 H new TER 983 THR A 86