USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=16 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= -1.41 (180deg=-1.29) USER MOD Set 1.2: A 64 CYS SG : rot -40:sc= -1 USER MOD Set 1.3: A 77 SER OG : rot 30:sc= -1.61 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -2.3 K(o=-2.3,f=-4) USER MOD Single : A 35 THR OG1 : rot 180:sc= 1.16 USER MOD Single : A 41 TYR OH : rot -154:sc= -2.26 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0449 USER MOD Single : A 46 SER OG : rot -79:sc= 0.469 USER MOD Single : A 48 GLN : amide:sc=-0.00401 X(o=-0.004,f=-0.27) USER MOD Single : A 50 GLN : amide:sc= -1.76 K(o=-1.8,f=-3.3!) USER MOD Single : A 51 THR OG1 : rot 70:sc= 0.955 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 -119:sc= 0.377 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=-0.61) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN :FLIP amide:sc= -0.238 F(o=-1.3,f=-0.24) USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot -44:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -3.162 3.997 -14.330 1.00 0.00 N ATOM 2 CA ASP A 25 -2.504 2.824 -13.697 1.00 0.00 C ATOM 3 C ASP A 25 -1.684 3.244 -12.480 1.00 0.00 C ATOM 4 O ASP A 25 -0.467 3.055 -12.442 1.00 0.00 O ATOM 5 CB ASP A 25 -1.605 2.152 -14.736 1.00 0.00 C ATOM 6 CG ASP A 25 -0.516 3.075 -15.245 1.00 0.00 C ATOM 7 OD1 ASP A 25 -0.839 4.009 -16.010 1.00 0.00 O ATOM 8 OD2 ASP A 25 0.659 2.866 -14.878 1.00 0.00 O ATOM 0 HA ASP A 25 -3.267 2.125 -13.353 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.149 1.264 -14.297 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.214 1.816 -15.575 1.00 0.00 H new ATOM 15 N VAL A 26 -2.358 3.815 -11.487 1.00 0.00 N ATOM 16 CA VAL A 26 -1.692 4.261 -10.270 1.00 0.00 C ATOM 17 C VAL A 26 -1.100 3.084 -9.503 1.00 0.00 C ATOM 18 O VAL A 26 -1.828 2.231 -8.996 1.00 0.00 O ATOM 19 CB VAL A 26 -2.660 5.025 -9.346 1.00 0.00 C ATOM 20 CG1 VAL A 26 -1.902 5.664 -8.192 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.432 6.074 -10.131 1.00 0.00 C ATOM 0 H VAL A 26 -3.365 3.979 -11.502 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.890 4.931 -10.578 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.376 4.315 -8.933 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.601 6.199 -7.550 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.398 4.889 -7.614 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.163 6.362 -8.585 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.110 6.603 -9.462 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.734 6.783 -10.575 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.006 5.588 -10.920 1.00 0.00 H new ATOM 31 N MET A 27 0.226 3.043 -9.423 1.00 0.00 N ATOM 32 CA MET A 27 0.917 1.972 -8.717 1.00 0.00 C ATOM 33 C MET A 27 1.182 2.358 -7.267 1.00 0.00 C ATOM 34 O MET A 27 1.346 3.534 -6.945 1.00 0.00 O ATOM 35 CB MET A 27 2.230 1.632 -9.422 1.00 0.00 C ATOM 36 CG MET A 27 2.087 1.484 -10.928 1.00 0.00 C ATOM 37 SD MET A 27 0.858 0.249 -11.391 1.00 0.00 S ATOM 38 CE MET A 27 1.913 -1.090 -11.939 1.00 0.00 C ATOM 0 H MET A 27 0.843 3.740 -9.839 1.00 0.00 H new ATOM 0 HA MET A 27 0.275 1.091 -8.724 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.961 2.412 -9.209 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.625 0.704 -9.009 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.810 2.446 -11.359 1.00 0.00 H new ATOM 0 HG3 MET A 27 3.051 1.209 -11.355 1.00 0.00 H new ATOM 0 HE1 MET A 27 1.297 -1.931 -12.258 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.526 -0.751 -12.774 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.558 -1.404 -11.119 1.00 0.00 H new ATOM 48 N TRP A 28 1.214 1.356 -6.396 1.00 0.00 N ATOM 49 CA TRP A 28 1.451 1.584 -4.974 1.00 0.00 C ATOM 50 C TRP A 28 2.479 0.602 -4.422 1.00 0.00 C ATOM 51 O TRP A 28 3.075 -0.172 -5.168 1.00 0.00 O ATOM 52 CB TRP A 28 0.139 1.454 -4.197 1.00 0.00 C ATOM 53 CG TRP A 28 -0.864 2.509 -4.542 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.517 2.665 -5.731 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.329 3.559 -3.686 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.360 3.748 -5.667 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.262 4.314 -4.423 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.048 3.934 -2.370 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -2.916 5.420 -3.885 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.697 5.032 -1.838 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.621 5.764 -2.594 1.00 0.00 C ATOM 0 H TRP A 28 1.079 0.377 -6.649 1.00 0.00 H new ATOM 0 HA TRP A 28 1.845 2.593 -4.855 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.295 0.473 -4.393 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.352 1.501 -3.129 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.389 2.030 -6.595 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.961 4.077 -6.423 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.337 3.376 -1.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.630 5.985 -4.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.488 5.331 -0.821 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.111 6.617 -2.149 1.00 0.00 H new ATOM 72 N GLU A 29 2.674 0.644 -3.108 1.00 0.00 N ATOM 73 CA GLU A 29 3.616 -0.241 -2.430 1.00 0.00 C ATOM 74 C GLU A 29 3.154 -0.476 -0.996 1.00 0.00 C ATOM 75 O GLU A 29 2.406 0.330 -0.449 1.00 0.00 O ATOM 76 CB GLU A 29 5.026 0.354 -2.441 1.00 0.00 C ATOM 77 CG GLU A 29 5.103 1.759 -1.867 1.00 0.00 C ATOM 78 CD GLU A 29 6.473 2.385 -2.038 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.052 2.255 -3.137 1.00 0.00 O ATOM 80 OE2 GLU A 29 6.966 3.005 -1.073 1.00 0.00 O ATOM 0 H GLU A 29 2.187 1.289 -2.486 1.00 0.00 H new ATOM 0 HA GLU A 29 3.647 -1.193 -2.960 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.690 -0.298 -1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.396 0.370 -3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.357 2.388 -2.354 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.851 1.729 -0.807 1.00 0.00 H new ATOM 87 N TYR A 30 3.583 -1.579 -0.390 1.00 0.00 N ATOM 88 CA TYR A 30 3.180 -1.888 0.979 1.00 0.00 C ATOM 89 C TYR A 30 4.338 -2.453 1.795 1.00 0.00 C ATOM 90 O TYR A 30 5.197 -3.166 1.275 1.00 0.00 O ATOM 91 CB TYR A 30 2.011 -2.877 0.975 1.00 0.00 C ATOM 92 CG TYR A 30 2.376 -4.260 0.482 1.00 0.00 C ATOM 93 CD1 TYR A 30 3.128 -5.123 1.270 1.00 0.00 C ATOM 94 CD2 TYR A 30 1.965 -4.704 -0.768 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.461 -6.388 0.824 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.294 -5.968 -1.221 1.00 0.00 C ATOM 97 CZ TYR A 30 3.042 -6.805 -0.422 1.00 0.00 C ATOM 98 OH TYR A 30 3.372 -8.064 -0.868 1.00 0.00 O ATOM 0 H TYR A 30 4.202 -2.267 -0.819 1.00 0.00 H new ATOM 0 HA TYR A 30 2.865 -0.956 1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.612 -2.957 1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.213 -2.478 0.349 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.457 -4.800 2.246 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.378 -4.051 -1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.046 -7.047 1.448 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.966 -6.298 -2.196 1.00 0.00 H new ATOM 0 HH TYR A 30 2.999 -8.202 -1.764 1.00 0.00 H new ATOM 108 N LYS A 31 4.340 -2.134 3.087 1.00 0.00 N ATOM 109 CA LYS A 31 5.369 -2.608 4.001 1.00 0.00 C ATOM 110 C LYS A 31 4.729 -3.146 5.276 1.00 0.00 C ATOM 111 O LYS A 31 4.023 -2.422 5.979 1.00 0.00 O ATOM 112 CB LYS A 31 6.351 -1.482 4.338 1.00 0.00 C ATOM 113 CG LYS A 31 7.478 -1.911 5.264 1.00 0.00 C ATOM 114 CD LYS A 31 8.176 -0.711 5.884 1.00 0.00 C ATOM 115 CE LYS A 31 9.350 -0.247 5.035 1.00 0.00 C ATOM 116 NZ LYS A 31 9.324 1.225 4.808 1.00 0.00 N ATOM 0 H LYS A 31 3.633 -1.544 3.525 1.00 0.00 H new ATOM 0 HA LYS A 31 5.921 -3.412 3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.780 -1.097 3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.804 -0.661 4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.079 -2.549 6.053 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.201 -2.507 4.707 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.464 0.106 5.999 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.528 -0.970 6.883 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.284 -0.522 5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.330 -0.763 4.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.140 1.501 4.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.445 1.485 4.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.369 1.718 5.723 1.00 0.00 H new ATOM 130 N TRP A 32 4.968 -4.420 5.566 1.00 0.00 N ATOM 131 CA TRP A 32 4.401 -5.052 6.752 1.00 0.00 C ATOM 132 C TRP A 32 4.854 -4.339 8.020 1.00 0.00 C ATOM 133 O TRP A 32 4.034 -3.902 8.826 1.00 0.00 O ATOM 134 CB TRP A 32 4.806 -6.526 6.812 1.00 0.00 C ATOM 135 CG TRP A 32 4.417 -7.300 5.589 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.246 -7.719 4.587 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.103 -7.748 5.237 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.527 -8.400 3.635 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.209 -8.431 4.011 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.847 -7.638 5.840 1.00 0.00 C ATOM 141 CZ2 TRP A 32 2.108 -9.002 3.378 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.754 -8.204 5.211 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.891 -8.879 3.991 1.00 0.00 C ATOM 0 H TRP A 32 5.550 -5.035 4.997 1.00 0.00 H new ATOM 0 HA TRP A 32 3.315 -4.981 6.685 1.00 0.00 H new ATOM 0 HB2 TRP A 32 5.885 -6.593 6.948 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.346 -6.986 7.686 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.311 -7.541 4.549 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.911 -8.815 2.786 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.732 -7.120 6.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.211 -9.523 2.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.222 -8.125 5.667 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.018 -9.311 3.525 1.00 0.00 H new ATOM 154 N GLU A 33 6.165 -4.227 8.187 1.00 0.00 N ATOM 155 CA GLU A 33 6.729 -3.566 9.359 1.00 0.00 C ATOM 156 C GLU A 33 6.773 -2.055 9.163 1.00 0.00 C ATOM 157 O GLU A 33 6.716 -1.563 8.036 1.00 0.00 O ATOM 158 CB GLU A 33 8.136 -4.095 9.644 1.00 0.00 C ATOM 159 CG GLU A 33 8.262 -5.603 9.506 1.00 0.00 C ATOM 160 CD GLU A 33 8.730 -6.272 10.784 1.00 0.00 C ATOM 161 OE1 GLU A 33 9.691 -5.766 11.401 1.00 0.00 O ATOM 162 OE2 GLU A 33 8.135 -7.300 11.169 1.00 0.00 O ATOM 0 H GLU A 33 6.857 -4.584 7.528 1.00 0.00 H new ATOM 0 HA GLU A 33 6.086 -3.786 10.212 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.839 -3.617 8.962 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.425 -3.806 10.654 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.297 -6.019 9.216 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.963 -5.833 8.703 1.00 0.00 H new ATOM 169 N ASN A 34 6.876 -1.324 10.267 1.00 0.00 N ATOM 170 CA ASN A 34 6.930 0.131 10.218 1.00 0.00 C ATOM 171 C ASN A 34 8.337 0.628 10.535 1.00 0.00 C ATOM 172 O ASN A 34 8.513 1.631 11.226 1.00 0.00 O ATOM 173 CB ASN A 34 5.927 0.734 11.203 1.00 0.00 C ATOM 174 CG ASN A 34 4.507 0.704 10.673 1.00 0.00 C ATOM 175 OD1 ASN A 34 4.196 -0.038 9.741 1.00 0.00 O ATOM 176 ND2 ASN A 34 3.637 1.512 11.265 1.00 0.00 N ATOM 0 H ASN A 34 6.924 -1.716 11.207 1.00 0.00 H new ATOM 0 HA ASN A 34 6.668 0.449 9.209 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.972 0.186 12.144 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.209 1.764 11.420 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.667 1.535 10.951 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.938 2.110 12.034 1.00 0.00 H new ATOM 183 N THR A 35 9.336 -0.087 10.027 1.00 0.00 N ATOM 184 CA THR A 35 10.730 0.275 10.256 1.00 0.00 C ATOM 185 C THR A 35 11.332 0.936 9.023 1.00 0.00 C ATOM 186 O THR A 35 10.810 0.803 7.916 1.00 0.00 O ATOM 187 CB THR A 35 11.551 -0.964 10.626 1.00 0.00 C ATOM 188 OG1 THR A 35 12.032 -1.616 9.463 1.00 0.00 O ATOM 189 CG2 THR A 35 10.775 -1.981 11.430 1.00 0.00 C ATOM 0 H THR A 35 9.206 -0.921 9.454 1.00 0.00 H new ATOM 0 HA THR A 35 10.758 0.985 11.082 1.00 0.00 H new ATOM 0 HB THR A 35 12.371 -0.590 11.238 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.555 -2.403 9.722 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.417 -2.832 11.657 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.433 -1.526 12.360 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.914 -2.320 10.854 1.00 0.00 H new ATOM 197 N GLY A 36 12.445 1.634 9.220 1.00 0.00 N ATOM 198 CA GLY A 36 13.112 2.287 8.112 1.00 0.00 C ATOM 199 C GLY A 36 13.992 1.328 7.329 1.00 0.00 C ATOM 200 O GLY A 36 14.636 1.721 6.357 1.00 0.00 O ATOM 0 H GLY A 36 12.896 1.758 10.126 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.367 2.721 7.445 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.719 3.110 8.489 1.00 0.00 H new ATOM 204 N ASP A 37 14.020 0.066 7.758 1.00 0.00 N ATOM 205 CA ASP A 37 14.825 -0.951 7.096 1.00 0.00 C ATOM 206 C ASP A 37 13.942 -1.995 6.416 1.00 0.00 C ATOM 207 O ASP A 37 14.352 -2.621 5.439 1.00 0.00 O ATOM 208 CB ASP A 37 15.753 -1.633 8.104 1.00 0.00 C ATOM 209 CG ASP A 37 16.849 -2.435 7.430 1.00 0.00 C ATOM 210 OD1 ASP A 37 17.123 -2.182 6.239 1.00 0.00 O ATOM 211 OD2 ASP A 37 17.433 -3.317 8.095 1.00 0.00 O ATOM 0 H ASP A 37 13.492 -0.273 8.562 1.00 0.00 H new ATOM 0 HA ASP A 37 15.425 -0.458 6.332 1.00 0.00 H new ATOM 0 HB2 ASP A 37 16.203 -0.878 8.748 1.00 0.00 H new ATOM 0 HB3 ASP A 37 15.167 -2.291 8.746 1.00 0.00 H new ATOM 216 N ALA A 38 12.727 -2.180 6.940 1.00 0.00 N ATOM 217 CA ALA A 38 11.788 -3.152 6.378 1.00 0.00 C ATOM 218 C ALA A 38 11.765 -3.090 4.853 1.00 0.00 C ATOM 219 O ALA A 38 11.941 -2.024 4.263 1.00 0.00 O ATOM 220 CB ALA A 38 10.390 -2.916 6.934 1.00 0.00 C ATOM 0 H ALA A 38 12.372 -1.671 7.750 1.00 0.00 H new ATOM 0 HA ALA A 38 12.125 -4.147 6.667 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.701 -3.645 6.508 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.407 -3.023 8.019 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.060 -1.910 6.674 1.00 0.00 H new ATOM 226 N GLU A 39 11.549 -4.239 4.221 1.00 0.00 N ATOM 227 CA GLU A 39 11.502 -4.314 2.768 1.00 0.00 C ATOM 228 C GLU A 39 10.450 -3.365 2.210 1.00 0.00 C ATOM 229 O GLU A 39 9.807 -2.626 2.955 1.00 0.00 O ATOM 230 CB GLU A 39 11.209 -5.746 2.320 1.00 0.00 C ATOM 231 CG GLU A 39 12.332 -6.722 2.636 1.00 0.00 C ATOM 232 CD GLU A 39 12.016 -7.609 3.825 1.00 0.00 C ATOM 233 OE1 GLU A 39 11.805 -7.066 4.930 1.00 0.00 O ATOM 234 OE2 GLU A 39 11.977 -8.844 3.650 1.00 0.00 O ATOM 0 H GLU A 39 11.404 -5.131 4.694 1.00 0.00 H new ATOM 0 HA GLU A 39 12.476 -4.014 2.380 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.294 -6.089 2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.025 -5.752 1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.523 -7.346 1.763 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.247 -6.165 2.836 1.00 0.00 H new ATOM 241 N LEU A 40 10.285 -3.386 0.894 1.00 0.00 N ATOM 242 CA LEU A 40 9.314 -2.520 0.234 1.00 0.00 C ATOM 243 C LEU A 40 8.699 -3.205 -0.980 1.00 0.00 C ATOM 244 O LEU A 40 9.268 -3.185 -2.072 1.00 0.00 O ATOM 245 CB LEU A 40 9.982 -1.209 -0.190 1.00 0.00 C ATOM 246 CG LEU A 40 9.160 0.053 0.080 1.00 0.00 C ATOM 247 CD1 LEU A 40 7.864 0.025 -0.715 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.875 0.197 1.569 1.00 0.00 C ATOM 0 H LEU A 40 10.809 -3.992 0.263 1.00 0.00 H new ATOM 0 HA LEU A 40 8.516 -2.306 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.936 -1.121 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.203 -1.259 -1.256 1.00 0.00 H new ATOM 0 HG LEU A 40 9.740 0.918 -0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.292 0.930 -0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.091 -0.028 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.278 -0.847 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.290 1.100 1.742 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.315 -0.671 1.918 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.816 0.265 2.115 1.00 0.00 H new ATOM 260 N TYR A 41 7.525 -3.799 -0.788 1.00 0.00 N ATOM 261 CA TYR A 41 6.826 -4.476 -1.874 1.00 0.00 C ATOM 262 C TYR A 41 5.535 -3.742 -2.208 1.00 0.00 C ATOM 263 O TYR A 41 5.365 -2.577 -1.854 1.00 0.00 O ATOM 264 CB TYR A 41 6.517 -5.930 -1.505 1.00 0.00 C ATOM 265 CG TYR A 41 7.616 -6.615 -0.723 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.650 -7.274 -1.375 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.617 -6.605 0.666 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.654 -7.904 -0.665 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.617 -7.233 1.383 1.00 0.00 C ATOM 270 CZ TYR A 41 9.632 -7.881 0.713 1.00 0.00 C ATOM 271 OH TYR A 41 10.630 -8.508 1.424 1.00 0.00 O ATOM 0 H TYR A 41 7.039 -3.825 0.108 1.00 0.00 H new ATOM 0 HA TYR A 41 7.477 -4.473 -2.748 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.598 -5.958 -0.920 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.330 -6.494 -2.419 1.00 0.00 H new ATOM 0 HD1 TYR A 41 8.670 -7.294 -2.455 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.823 -6.098 1.194 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.452 -8.412 -1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.603 -7.216 2.463 1.00 0.00 H new ATOM 0 HH TYR A 41 10.291 -8.765 2.307 1.00 0.00 H new ATOM 281 N GLY A 42 4.625 -4.429 -2.889 1.00 0.00 N ATOM 282 CA GLY A 42 3.363 -3.827 -3.249 1.00 0.00 C ATOM 283 C GLY A 42 3.387 -3.049 -4.556 1.00 0.00 C ATOM 284 O GLY A 42 2.436 -2.323 -4.834 1.00 0.00 O ATOM 0 H GLY A 42 4.743 -5.394 -3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.608 -4.610 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.052 -3.157 -2.447 1.00 0.00 H new ATOM 288 N PRO A 43 4.436 -3.173 -5.401 1.00 0.00 N ATOM 289 CA PRO A 43 4.490 -2.445 -6.673 1.00 0.00 C ATOM 290 C PRO A 43 3.486 -2.981 -7.686 1.00 0.00 C ATOM 291 O PRO A 43 3.847 -3.340 -8.808 1.00 0.00 O ATOM 292 CB PRO A 43 5.921 -2.674 -7.160 1.00 0.00 C ATOM 293 CG PRO A 43 6.326 -3.962 -6.539 1.00 0.00 C ATOM 294 CD PRO A 43 5.630 -4.020 -5.207 1.00 0.00 C ATOM 0 HA PRO A 43 4.237 -1.392 -6.551 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.966 -2.727 -8.248 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.579 -1.861 -6.853 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.037 -4.805 -7.167 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.408 -4.012 -6.416 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.358 -5.041 -4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.265 -3.641 -4.406 1.00 0.00 H new ATOM 302 N PHE A 44 2.222 -3.028 -7.281 1.00 0.00 N ATOM 303 CA PHE A 44 1.156 -3.516 -8.143 1.00 0.00 C ATOM 304 C PHE A 44 0.098 -2.436 -8.332 1.00 0.00 C ATOM 305 O PHE A 44 0.069 -1.447 -7.598 1.00 0.00 O ATOM 306 CB PHE A 44 0.527 -4.779 -7.546 1.00 0.00 C ATOM 307 CG PHE A 44 1.527 -5.706 -6.904 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.863 -5.564 -5.567 1.00 0.00 C ATOM 309 CD2 PHE A 44 2.130 -6.715 -7.638 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.780 -6.412 -4.975 1.00 0.00 C ATOM 311 CE2 PHE A 44 3.049 -7.564 -7.050 1.00 0.00 C ATOM 312 CZ PHE A 44 3.374 -7.411 -5.715 1.00 0.00 C ATOM 0 H PHE A 44 1.911 -2.732 -6.356 1.00 0.00 H new ATOM 0 HA PHE A 44 1.578 -3.765 -9.116 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.216 -4.488 -6.803 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.002 -5.317 -8.332 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.403 -4.782 -4.981 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.879 -6.839 -8.681 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.031 -6.291 -3.932 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.513 -8.346 -7.633 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.092 -8.073 -5.253 1.00 0.00 H new ATOM 322 N THR A 45 -0.766 -2.625 -9.321 1.00 0.00 N ATOM 323 CA THR A 45 -1.822 -1.660 -9.606 1.00 0.00 C ATOM 324 C THR A 45 -2.709 -1.446 -8.387 1.00 0.00 C ATOM 325 O THR A 45 -2.973 -2.380 -7.630 1.00 0.00 O ATOM 326 CB THR A 45 -2.666 -2.133 -10.791 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.474 -3.236 -10.422 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.838 -2.551 -11.986 1.00 0.00 C ATOM 0 H THR A 45 -0.757 -3.436 -9.939 1.00 0.00 H new ATOM 0 HA THR A 45 -1.352 -0.710 -9.859 1.00 0.00 H new ATOM 0 HB THR A 45 -3.275 -1.274 -11.073 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.007 -3.523 -11.192 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.498 -2.875 -12.791 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.238 -1.707 -12.326 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.180 -3.373 -11.703 1.00 0.00 H new ATOM 336 N SER A 46 -3.175 -0.210 -8.205 1.00 0.00 N ATOM 337 CA SER A 46 -4.045 0.121 -7.079 1.00 0.00 C ATOM 338 C SER A 46 -5.154 -0.918 -6.946 1.00 0.00 C ATOM 339 O SER A 46 -5.630 -1.204 -5.847 1.00 0.00 O ATOM 340 CB SER A 46 -4.649 1.514 -7.263 1.00 0.00 C ATOM 341 OG SER A 46 -4.667 1.886 -8.629 1.00 0.00 O ATOM 0 H SER A 46 -2.965 0.575 -8.821 1.00 0.00 H new ATOM 0 HA SER A 46 -3.448 0.117 -6.167 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.664 1.529 -6.866 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.072 2.242 -6.692 1.00 0.00 H new ATOM 0 HG SER A 46 -3.774 2.188 -8.898 1.00 0.00 H new ATOM 347 N ALA A 47 -5.544 -1.487 -8.080 1.00 0.00 N ATOM 348 CA ALA A 47 -6.578 -2.506 -8.115 1.00 0.00 C ATOM 349 C ALA A 47 -6.104 -3.769 -7.408 1.00 0.00 C ATOM 350 O ALA A 47 -6.845 -4.380 -6.638 1.00 0.00 O ATOM 351 CB ALA A 47 -6.951 -2.811 -9.555 1.00 0.00 C ATOM 0 H ALA A 47 -5.154 -1.255 -8.994 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.460 -2.134 -7.593 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.727 -3.576 -9.576 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.322 -1.905 -10.035 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.072 -3.171 -10.090 1.00 0.00 H new ATOM 357 N GLN A 48 -4.857 -4.151 -7.673 1.00 0.00 N ATOM 358 CA GLN A 48 -4.275 -5.337 -7.058 1.00 0.00 C ATOM 359 C GLN A 48 -4.109 -5.137 -5.556 1.00 0.00 C ATOM 360 O GLN A 48 -4.110 -6.097 -4.785 1.00 0.00 O ATOM 361 CB GLN A 48 -2.923 -5.660 -7.700 1.00 0.00 C ATOM 362 CG GLN A 48 -2.504 -7.112 -7.538 1.00 0.00 C ATOM 363 CD GLN A 48 -3.168 -8.026 -8.549 1.00 0.00 C ATOM 364 OE1 GLN A 48 -3.147 -7.760 -9.751 1.00 0.00 O ATOM 365 NE2 GLN A 48 -3.763 -9.110 -8.066 1.00 0.00 N ATOM 0 H GLN A 48 -4.232 -3.656 -8.309 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.952 -6.175 -7.223 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.968 -5.420 -8.762 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.159 -5.019 -7.260 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.422 -7.188 -7.641 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.753 -7.448 -6.531 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.756 -9.291 -7.062 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.227 -9.762 -8.699 1.00 0.00 H new ATOM 374 N MET A 49 -3.982 -3.879 -5.147 1.00 0.00 N ATOM 375 CA MET A 49 -3.832 -3.545 -3.737 1.00 0.00 C ATOM 376 C MET A 49 -5.174 -3.659 -3.027 1.00 0.00 C ATOM 377 O MET A 49 -5.279 -4.267 -1.963 1.00 0.00 O ATOM 378 CB MET A 49 -3.272 -2.129 -3.579 1.00 0.00 C ATOM 379 CG MET A 49 -1.762 -2.050 -3.739 1.00 0.00 C ATOM 380 SD MET A 49 -0.879 -3.058 -2.533 1.00 0.00 S ATOM 381 CE MET A 49 -1.806 -2.699 -1.043 1.00 0.00 C ATOM 0 H MET A 49 -3.980 -3.074 -5.773 1.00 0.00 H new ATOM 0 HA MET A 49 -3.132 -4.248 -3.286 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.742 -1.477 -4.316 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.545 -1.747 -2.595 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.490 -2.372 -4.744 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.444 -1.012 -3.640 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.139 -2.738 -0.181 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.244 -1.704 -1.118 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.600 -3.436 -0.922 1.00 0.00 H new ATOM 391 N GLN A 50 -6.204 -3.079 -3.636 1.00 0.00 N ATOM 392 CA GLN A 50 -7.549 -3.123 -3.078 1.00 0.00 C ATOM 393 C GLN A 50 -7.992 -4.572 -2.887 1.00 0.00 C ATOM 394 O GLN A 50 -8.743 -4.886 -1.963 1.00 0.00 O ATOM 395 CB GLN A 50 -8.522 -2.380 -4.001 1.00 0.00 C ATOM 396 CG GLN A 50 -9.992 -2.624 -3.688 1.00 0.00 C ATOM 397 CD GLN A 50 -10.411 -2.050 -2.349 1.00 0.00 C ATOM 398 OE1 GLN A 50 -10.954 -0.948 -2.277 1.00 0.00 O ATOM 399 NE2 GLN A 50 -10.166 -2.796 -1.278 1.00 0.00 N ATOM 0 H GLN A 50 -6.131 -2.572 -4.518 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.547 -2.632 -2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.321 -1.311 -3.936 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.327 -2.679 -5.031 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.604 -2.183 -4.475 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.187 -3.696 -3.695 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.714 -3.704 -1.382 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.430 -2.461 -0.352 1.00 0.00 H new ATOM 408 N THR A 51 -7.514 -5.449 -3.764 1.00 0.00 N ATOM 409 CA THR A 51 -7.851 -6.864 -3.691 1.00 0.00 C ATOM 410 C THR A 51 -7.231 -7.500 -2.452 1.00 0.00 C ATOM 411 O THR A 51 -7.934 -8.062 -1.612 1.00 0.00 O ATOM 412 CB THR A 51 -7.369 -7.590 -4.948 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.875 -6.964 -6.114 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.782 -9.045 -4.994 1.00 0.00 C ATOM 0 H THR A 51 -6.892 -5.203 -4.534 1.00 0.00 H new ATOM 0 HA THR A 51 -8.935 -6.955 -3.624 1.00 0.00 H new ATOM 0 HB THR A 51 -6.281 -7.538 -4.912 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.443 -6.092 -6.231 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.408 -9.501 -5.911 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.366 -9.569 -4.133 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.869 -9.115 -4.971 1.00 0.00 H new ATOM 422 N TRP A 52 -5.908 -7.400 -2.341 1.00 0.00 N ATOM 423 CA TRP A 52 -5.191 -7.957 -1.201 1.00 0.00 C ATOM 424 C TRP A 52 -5.712 -7.367 0.104 1.00 0.00 C ATOM 425 O TRP A 52 -5.978 -8.090 1.064 1.00 0.00 O ATOM 426 CB TRP A 52 -3.694 -7.685 -1.337 1.00 0.00 C ATOM 427 CG TRP A 52 -3.002 -8.621 -2.279 1.00 0.00 C ATOM 428 CD1 TRP A 52 -3.056 -9.984 -2.269 1.00 0.00 C ATOM 429 CD2 TRP A 52 -2.150 -8.261 -3.371 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.289 -10.494 -3.289 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.722 -9.456 -3.980 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.707 -7.042 -3.894 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.874 -9.467 -5.085 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.866 -7.054 -4.989 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.457 -8.259 -5.576 1.00 0.00 C ATOM 0 H TRP A 52 -5.312 -6.938 -3.028 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.357 -9.034 -1.184 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.548 -6.661 -1.682 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.228 -7.760 -0.354 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.619 -10.576 -1.563 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.163 -11.484 -3.498 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.017 -6.108 -3.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.557 -10.395 -5.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.517 -6.118 -5.400 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.200 -8.234 -6.433 1.00 0.00 H new ATOM 446 N VAL A 53 -5.859 -6.046 0.128 1.00 0.00 N ATOM 447 CA VAL A 53 -6.353 -5.353 1.310 1.00 0.00 C ATOM 448 C VAL A 53 -7.761 -5.822 1.663 1.00 0.00 C ATOM 449 O VAL A 53 -8.051 -6.137 2.816 1.00 0.00 O ATOM 450 CB VAL A 53 -6.356 -3.825 1.097 1.00 0.00 C ATOM 451 CG1 VAL A 53 -6.956 -3.107 2.297 1.00 0.00 C ATOM 452 CG2 VAL A 53 -4.947 -3.324 0.820 1.00 0.00 C ATOM 0 H VAL A 53 -5.642 -5.435 -0.659 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.681 -5.591 2.134 1.00 0.00 H new ATOM 0 HB VAL A 53 -6.978 -3.605 0.230 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -6.946 -2.032 2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -7.983 -3.441 2.444 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.370 -3.334 3.187 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.967 -2.244 0.672 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.303 -3.562 1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.559 -3.806 -0.078 1.00 0.00 H new ATOM 462 N SER A 54 -8.627 -5.867 0.659 1.00 0.00 N ATOM 463 CA SER A 54 -10.005 -6.301 0.855 1.00 0.00 C ATOM 464 C SER A 54 -10.084 -7.815 1.020 1.00 0.00 C ATOM 465 O SER A 54 -10.991 -8.332 1.671 1.00 0.00 O ATOM 466 CB SER A 54 -10.876 -5.859 -0.321 1.00 0.00 C ATOM 467 OG SER A 54 -12.174 -6.419 -0.234 1.00 0.00 O ATOM 0 H SER A 54 -8.400 -5.608 -0.301 1.00 0.00 H new ATOM 0 HA SER A 54 -10.376 -5.835 1.768 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.946 -4.771 -0.337 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.408 -6.162 -1.258 1.00 0.00 H new ATOM 0 HG SER A 54 -12.711 -6.120 -0.997 1.00 0.00 H new ATOM 473 N GLU A 55 -9.129 -8.523 0.423 1.00 0.00 N ATOM 474 CA GLU A 55 -9.096 -9.979 0.505 1.00 0.00 C ATOM 475 C GLU A 55 -8.865 -10.440 1.939 1.00 0.00 C ATOM 476 O GLU A 55 -9.449 -11.428 2.385 1.00 0.00 O ATOM 477 CB GLU A 55 -8.000 -10.538 -0.404 1.00 0.00 C ATOM 478 CG GLU A 55 -8.471 -10.818 -1.823 1.00 0.00 C ATOM 479 CD GLU A 55 -9.396 -12.016 -1.903 1.00 0.00 C ATOM 480 OE1 GLU A 55 -10.623 -11.830 -1.766 1.00 0.00 O ATOM 481 OE2 GLU A 55 -8.893 -13.143 -2.104 1.00 0.00 O ATOM 0 H GLU A 55 -8.370 -8.113 -0.121 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.063 -10.357 0.173 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.172 -9.830 -0.438 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.614 -11.460 0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.986 -9.939 -2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.605 -10.989 -2.463 1.00 0.00 H new ATOM 488 N GLY A 56 -8.011 -9.719 2.659 1.00 0.00 N ATOM 489 CA GLY A 56 -7.721 -10.072 4.037 1.00 0.00 C ATOM 490 C GLY A 56 -6.251 -10.373 4.272 1.00 0.00 C ATOM 491 O GLY A 56 -5.862 -10.760 5.374 1.00 0.00 O ATOM 0 H GLY A 56 -7.515 -8.897 2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.028 -9.254 4.689 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.314 -10.943 4.317 1.00 0.00 H new ATOM 495 N TYR A 57 -5.433 -10.198 3.239 1.00 0.00 N ATOM 496 CA TYR A 57 -4.000 -10.455 3.345 1.00 0.00 C ATOM 497 C TYR A 57 -3.378 -9.624 4.464 1.00 0.00 C ATOM 498 O TYR A 57 -2.396 -10.035 5.082 1.00 0.00 O ATOM 499 CB TYR A 57 -3.306 -10.152 2.016 1.00 0.00 C ATOM 500 CG TYR A 57 -2.977 -11.388 1.209 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.897 -12.422 1.082 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.749 -11.520 0.575 1.00 0.00 C ATOM 503 CE1 TYR A 57 -3.599 -13.553 0.346 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.445 -12.648 -0.165 1.00 0.00 C ATOM 505 CZ TYR A 57 -2.373 -13.661 -0.275 1.00 0.00 C ATOM 506 OH TYR A 57 -2.074 -14.786 -1.009 1.00 0.00 O ATOM 0 H TYR A 57 -5.737 -9.879 2.319 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.862 -11.509 3.584 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.946 -9.500 1.422 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.386 -9.602 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.859 -12.340 1.566 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -1.019 -10.729 0.661 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -4.324 -14.349 0.258 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -0.486 -12.735 -0.654 1.00 0.00 H new ATOM 0 HH TYR A 57 -1.171 -14.703 -1.382 1.00 0.00 H new ATOM 516 N PHE A 58 -3.954 -8.453 4.718 1.00 0.00 N ATOM 517 CA PHE A 58 -3.454 -7.566 5.763 1.00 0.00 C ATOM 518 C PHE A 58 -4.497 -7.385 6.863 1.00 0.00 C ATOM 519 O PHE A 58 -5.298 -6.451 6.822 1.00 0.00 O ATOM 520 CB PHE A 58 -3.077 -6.201 5.179 1.00 0.00 C ATOM 521 CG PHE A 58 -2.573 -6.260 3.763 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.751 -7.296 3.346 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.924 -5.279 2.849 1.00 0.00 C ATOM 524 CE1 PHE A 58 -1.290 -7.351 2.044 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.464 -5.329 1.548 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.647 -6.366 1.144 1.00 0.00 C ATOM 0 H PHE A 58 -4.767 -8.096 4.215 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.564 -8.025 6.193 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.949 -5.548 5.217 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.311 -5.747 5.808 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.468 -8.068 4.046 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.565 -4.466 3.158 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.651 -8.164 1.731 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.743 -4.557 0.846 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.288 -6.407 0.126 1.00 0.00 H new ATOM 536 N PRO A 59 -4.502 -8.280 7.866 1.00 0.00 N ATOM 537 CA PRO A 59 -5.455 -8.209 8.977 1.00 0.00 C ATOM 538 C PRO A 59 -5.226 -6.984 9.855 1.00 0.00 C ATOM 539 O PRO A 59 -6.171 -6.410 10.395 1.00 0.00 O ATOM 540 CB PRO A 59 -5.186 -9.493 9.767 1.00 0.00 C ATOM 541 CG PRO A 59 -3.790 -9.875 9.415 1.00 0.00 C ATOM 542 CD PRO A 59 -3.583 -9.425 7.996 1.00 0.00 C ATOM 0 HA PRO A 59 -6.483 -8.121 8.626 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.292 -9.327 10.839 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.891 -10.279 9.495 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.074 -9.397 10.084 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.645 -10.951 9.508 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.549 -9.133 7.813 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.822 -10.215 7.284 1.00 0.00 H new ATOM 550 N ASP A 60 -3.966 -6.590 9.992 1.00 0.00 N ATOM 551 CA ASP A 60 -3.611 -5.434 10.802 1.00 0.00 C ATOM 552 C ASP A 60 -3.242 -4.235 9.928 1.00 0.00 C ATOM 553 O ASP A 60 -2.817 -3.196 10.434 1.00 0.00 O ATOM 554 CB ASP A 60 -2.446 -5.783 11.729 1.00 0.00 C ATOM 555 CG ASP A 60 -2.053 -4.628 12.630 1.00 0.00 C ATOM 556 OD1 ASP A 60 -2.961 -3.941 13.144 1.00 0.00 O ATOM 557 OD2 ASP A 60 -0.838 -4.410 12.822 1.00 0.00 O ATOM 0 H ASP A 60 -3.173 -7.056 9.551 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.481 -5.161 11.400 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.719 -6.641 12.343 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.586 -6.081 11.129 1.00 0.00 H new ATOM 562 N GLY A 61 -3.400 -4.382 8.614 1.00 0.00 N ATOM 563 CA GLY A 61 -3.070 -3.302 7.705 1.00 0.00 C ATOM 564 C GLY A 61 -1.617 -3.343 7.274 1.00 0.00 C ATOM 565 O GLY A 61 -0.883 -4.262 7.636 1.00 0.00 O ATOM 0 H GLY A 61 -3.750 -5.229 8.166 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.710 -3.361 6.825 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.278 -2.347 8.187 1.00 0.00 H new ATOM 569 N VAL A 62 -1.200 -2.347 6.501 1.00 0.00 N ATOM 570 CA VAL A 62 0.176 -2.279 6.027 1.00 0.00 C ATOM 571 C VAL A 62 0.571 -0.850 5.682 1.00 0.00 C ATOM 572 O VAL A 62 -0.284 0.024 5.537 1.00 0.00 O ATOM 573 CB VAL A 62 0.391 -3.166 4.785 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.438 -4.633 5.177 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.700 -2.918 3.755 1.00 0.00 C ATOM 0 H VAL A 62 -1.793 -1.578 6.190 1.00 0.00 H new ATOM 0 HA VAL A 62 0.803 -2.643 6.840 1.00 0.00 H new ATOM 0 HB VAL A 62 1.349 -2.903 4.337 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.590 -5.243 4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.260 -4.797 5.874 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.502 -4.913 5.652 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.531 -3.553 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.672 -3.151 4.191 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.681 -1.872 3.449 1.00 0.00 H new ATOM 585 N TYR A 63 1.871 -0.622 5.544 1.00 0.00 N ATOM 586 CA TYR A 63 2.384 0.697 5.208 1.00 0.00 C ATOM 587 C TYR A 63 2.294 0.931 3.705 1.00 0.00 C ATOM 588 O TYR A 63 3.243 0.666 2.967 1.00 0.00 O ATOM 589 CB TYR A 63 3.832 0.830 5.681 1.00 0.00 C ATOM 590 CG TYR A 63 4.026 1.878 6.753 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.110 2.016 7.789 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.122 2.729 6.728 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.283 2.973 8.770 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.302 3.689 7.706 1.00 0.00 C ATOM 595 CZ TYR A 63 4.379 3.807 8.725 1.00 0.00 C ATOM 596 OH TYR A 63 4.555 4.762 9.700 1.00 0.00 O ATOM 0 H TYR A 63 2.590 -1.336 5.660 1.00 0.00 H new ATOM 0 HA TYR A 63 1.779 1.450 5.712 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.171 -0.134 6.061 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.463 1.075 4.827 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.249 1.365 7.828 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.846 2.640 5.932 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.562 3.067 9.569 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.161 4.343 7.673 1.00 0.00 H new ATOM 0 HH TYR A 63 4.556 5.652 9.290 1.00 0.00 H new ATOM 606 N CYS A 64 1.140 1.413 3.254 1.00 0.00 N ATOM 607 CA CYS A 64 0.922 1.665 1.836 1.00 0.00 C ATOM 608 C CYS A 64 1.568 2.974 1.394 1.00 0.00 C ATOM 609 O CYS A 64 1.779 3.884 2.199 1.00 0.00 O ATOM 610 CB CYS A 64 -0.574 1.689 1.519 1.00 0.00 C ATOM 611 SG CYS A 64 -1.205 0.143 0.826 1.00 0.00 S ATOM 0 H CYS A 64 0.343 1.636 3.850 1.00 0.00 H new ATOM 0 HA CYS A 64 1.392 0.852 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.124 1.917 2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.773 2.498 0.816 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.340 -0.340 -0.016 1.00 0.00 H new ATOM 617 N ARG A 65 1.878 3.054 0.104 1.00 0.00 N ATOM 618 CA ARG A 65 2.499 4.238 -0.476 1.00 0.00 C ATOM 619 C ARG A 65 2.434 4.184 -1.999 1.00 0.00 C ATOM 620 O ARG A 65 2.334 3.108 -2.585 1.00 0.00 O ATOM 621 CB ARG A 65 3.955 4.347 -0.020 1.00 0.00 C ATOM 622 CG ARG A 65 4.174 5.390 1.060 1.00 0.00 C ATOM 623 CD ARG A 65 5.218 6.413 0.646 1.00 0.00 C ATOM 624 NE ARG A 65 4.768 7.224 -0.482 1.00 0.00 N ATOM 625 CZ ARG A 65 5.589 7.868 -1.309 1.00 0.00 C ATOM 626 NH1 ARG A 65 6.904 7.806 -1.134 1.00 0.00 N ATOM 627 NH2 ARG A 65 5.093 8.579 -2.313 1.00 0.00 N ATOM 0 H ARG A 65 1.707 2.304 -0.565 1.00 0.00 H new ATOM 0 HA ARG A 65 1.952 5.117 -0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 65 4.285 3.377 0.351 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.580 4.589 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 65 3.233 5.896 1.274 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.489 4.900 1.981 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.446 7.062 1.492 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.142 5.901 0.379 1.00 0.00 H new ATOM 0 HE ARG A 65 3.764 7.302 -0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.291 7.263 -0.362 1.00 0.00 H new ATOM 0 HH12 ARG A 65 7.527 8.302 -1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 65 4.084 8.632 -2.451 1.00 0.00 H new ATOM 0 HH22 ARG A 65 5.721 9.073 -2.947 1.00 0.00 H new ATOM 641 N LYS A 66 2.485 5.348 -2.637 1.00 0.00 N ATOM 642 CA LYS A 66 2.431 5.424 -4.085 1.00 0.00 C ATOM 643 C LYS A 66 3.834 5.451 -4.682 1.00 0.00 C ATOM 644 O LYS A 66 4.698 6.200 -4.226 1.00 0.00 O ATOM 645 CB LYS A 66 1.658 6.670 -4.505 1.00 0.00 C ATOM 646 CG LYS A 66 0.155 6.464 -4.538 1.00 0.00 C ATOM 647 CD LYS A 66 -0.554 7.627 -5.213 1.00 0.00 C ATOM 648 CE LYS A 66 -1.237 8.526 -4.195 1.00 0.00 C ATOM 649 NZ LYS A 66 -0.320 9.581 -3.682 1.00 0.00 N ATOM 0 H LYS A 66 2.564 6.251 -2.170 1.00 0.00 H new ATOM 0 HA LYS A 66 1.920 4.537 -4.460 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.891 7.482 -3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.996 6.983 -5.493 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.075 5.540 -5.068 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.220 6.349 -3.521 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.165 8.209 -5.790 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.293 7.245 -5.917 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.109 8.994 -4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.598 7.923 -3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -0.824 10.173 -2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 0.500 9.135 -3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 0.005 10.173 -4.473 1.00 0.00 H new ATOM 663 N LEU A 67 4.051 4.631 -5.703 1.00 0.00 N ATOM 664 CA LEU A 67 5.349 4.560 -6.362 1.00 0.00 C ATOM 665 C LEU A 67 5.669 5.873 -7.071 1.00 0.00 C ATOM 666 O LEU A 67 6.575 6.602 -6.669 1.00 0.00 O ATOM 667 CB LEU A 67 5.379 3.402 -7.365 1.00 0.00 C ATOM 668 CG LEU A 67 4.630 2.142 -6.926 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.801 1.037 -7.951 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.112 1.677 -5.563 1.00 0.00 C ATOM 0 H LEU A 67 3.345 4.006 -6.092 1.00 0.00 H new ATOM 0 HA LEU A 67 6.106 4.384 -5.598 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.955 3.748 -8.308 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.418 3.138 -7.560 1.00 0.00 H new ATOM 0 HG LEU A 67 3.570 2.385 -6.851 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.262 0.149 -7.622 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.405 1.367 -8.911 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.860 0.800 -8.057 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.566 0.780 -5.271 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.178 1.454 -5.611 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.939 2.463 -4.828 1.00 0.00 H new ATOM 682 N ASP A 68 4.917 6.168 -8.127 1.00 0.00 N ATOM 683 CA ASP A 68 5.119 7.391 -8.893 1.00 0.00 C ATOM 684 C ASP A 68 3.836 8.223 -8.935 1.00 0.00 C ATOM 685 O ASP A 68 2.762 7.698 -9.229 1.00 0.00 O ATOM 686 CB ASP A 68 5.561 7.046 -10.314 1.00 0.00 C ATOM 687 CG ASP A 68 6.279 8.196 -10.992 1.00 0.00 C ATOM 688 OD1 ASP A 68 5.602 9.163 -11.397 1.00 0.00 O ATOM 689 OD2 ASP A 68 7.520 8.128 -11.118 1.00 0.00 O ATOM 0 H ASP A 68 4.162 5.575 -8.471 1.00 0.00 H new ATOM 0 HA ASP A 68 5.896 7.980 -8.405 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.218 6.177 -10.286 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.689 6.767 -10.905 1.00 0.00 H new ATOM 694 N PRO A 69 3.923 9.537 -8.644 1.00 0.00 N ATOM 695 CA PRO A 69 5.176 10.208 -8.289 1.00 0.00 C ATOM 696 C PRO A 69 5.544 10.012 -6.821 1.00 0.00 C ATOM 697 O PRO A 69 4.674 9.797 -5.977 1.00 0.00 O ATOM 698 CB PRO A 69 4.863 11.675 -8.570 1.00 0.00 C ATOM 699 CG PRO A 69 3.405 11.802 -8.288 1.00 0.00 C ATOM 700 CD PRO A 69 2.783 10.475 -8.641 1.00 0.00 C ATOM 0 HA PRO A 69 6.028 9.818 -8.846 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.450 12.336 -7.933 1.00 0.00 H new ATOM 0 HB3 PRO A 69 5.093 11.940 -9.602 1.00 0.00 H new ATOM 0 HG2 PRO A 69 3.232 12.044 -7.239 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.964 12.606 -8.878 1.00 0.00 H new ATOM 0 HD2 PRO A 69 2.027 10.182 -7.913 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.292 10.510 -9.614 1.00 0.00 H new ATOM 708 N PRO A 70 6.846 10.084 -6.494 1.00 0.00 N ATOM 709 CA PRO A 70 7.325 9.916 -5.120 1.00 0.00 C ATOM 710 C PRO A 70 7.085 11.157 -4.266 1.00 0.00 C ATOM 711 O PRO A 70 6.835 12.242 -4.790 1.00 0.00 O ATOM 712 CB PRO A 70 8.822 9.676 -5.305 1.00 0.00 C ATOM 713 CG PRO A 70 9.169 10.415 -6.551 1.00 0.00 C ATOM 714 CD PRO A 70 7.952 10.339 -7.437 1.00 0.00 C ATOM 0 HA PRO A 70 6.807 9.111 -4.599 1.00 0.00 H new ATOM 0 HB2 PRO A 70 9.391 10.047 -4.453 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.045 8.613 -5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.426 11.451 -6.330 1.00 0.00 H new ATOM 0 HG3 PRO A 70 10.035 9.969 -7.040 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.801 11.266 -7.990 1.00 0.00 H new ATOM 0 HD3 PRO A 70 8.042 9.540 -8.173 1.00 0.00 H new ATOM 722 N GLY A 71 7.164 10.989 -2.950 1.00 0.00 N ATOM 723 CA GLY A 71 6.956 12.103 -2.047 1.00 0.00 C ATOM 724 C GLY A 71 5.804 11.870 -1.088 1.00 0.00 C ATOM 725 O GLY A 71 4.936 12.727 -0.932 1.00 0.00 O ATOM 0 H GLY A 71 7.369 10.100 -2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.868 12.279 -1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.764 13.005 -2.627 1.00 0.00 H new ATOM 729 N GLY A 72 5.799 10.708 -0.442 1.00 0.00 N ATOM 730 CA GLY A 72 4.743 10.388 0.500 1.00 0.00 C ATOM 731 C GLY A 72 5.285 9.902 1.829 1.00 0.00 C ATOM 732 O GLY A 72 6.218 9.101 1.871 1.00 0.00 O ATOM 0 H GLY A 72 6.507 9.983 -0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 72 4.125 11.271 0.663 1.00 0.00 H new ATOM 0 HA3 GLY A 72 4.097 9.622 0.072 1.00 0.00 H new ATOM 736 N GLN A 73 4.700 10.387 2.919 1.00 0.00 N ATOM 737 CA GLN A 73 5.133 9.995 4.255 1.00 0.00 C ATOM 738 C GLN A 73 4.317 8.815 4.765 1.00 0.00 C ATOM 739 O GLN A 73 3.550 8.943 5.719 1.00 0.00 O ATOM 740 CB GLN A 73 5.015 11.171 5.222 1.00 0.00 C ATOM 741 CG GLN A 73 5.695 12.438 4.728 1.00 0.00 C ATOM 742 CD GLN A 73 5.525 13.601 5.685 1.00 0.00 C ATOM 743 OE1 GLN A 73 5.364 13.411 6.889 1.00 0.00 O ATOM 744 NE2 GLN A 73 5.560 14.816 5.150 1.00 0.00 N ATOM 0 H GLN A 73 3.926 11.051 2.904 1.00 0.00 H new ATOM 0 HA GLN A 73 6.178 9.692 4.195 1.00 0.00 H new ATOM 0 HB2 GLN A 73 3.960 11.380 5.399 1.00 0.00 H new ATOM 0 HB3 GLN A 73 5.448 10.887 6.181 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.758 12.243 4.584 1.00 0.00 H new ATOM 0 HG3 GLN A 73 5.286 12.710 3.755 1.00 0.00 H new ATOM 0 HE21 GLN A 73 5.696 14.927 4.145 1.00 0.00 H new ATOM 0 HE22 GLN A 73 5.451 15.638 5.744 1.00 0.00 H new ATOM 753 N PHE A 74 4.498 7.671 4.115 1.00 0.00 N ATOM 754 CA PHE A 74 3.795 6.438 4.474 1.00 0.00 C ATOM 755 C PHE A 74 2.283 6.650 4.561 1.00 0.00 C ATOM 756 O PHE A 74 1.804 7.777 4.690 1.00 0.00 O ATOM 757 CB PHE A 74 4.330 5.876 5.798 1.00 0.00 C ATOM 758 CG PHE A 74 3.917 6.660 7.014 1.00 0.00 C ATOM 759 CD1 PHE A 74 2.631 6.556 7.519 1.00 0.00 C ATOM 760 CD2 PHE A 74 4.818 7.498 7.651 1.00 0.00 C ATOM 761 CE1 PHE A 74 2.251 7.275 8.637 1.00 0.00 C ATOM 762 CE2 PHE A 74 4.443 8.220 8.769 1.00 0.00 C ATOM 763 CZ PHE A 74 3.158 8.108 9.261 1.00 0.00 C ATOM 0 H PHE A 74 5.135 7.569 3.325 1.00 0.00 H new ATOM 0 HA PHE A 74 3.983 5.715 3.680 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.986 4.848 5.909 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.419 5.844 5.753 1.00 0.00 H new ATOM 0 HD1 PHE A 74 1.918 5.906 7.034 1.00 0.00 H new ATOM 0 HD2 PHE A 74 5.825 7.588 7.270 1.00 0.00 H new ATOM 0 HE1 PHE A 74 1.246 7.185 9.022 1.00 0.00 H new ATOM 0 HE2 PHE A 74 5.154 8.870 9.257 1.00 0.00 H new ATOM 0 HZ PHE A 74 2.862 8.672 10.134 1.00 0.00 H new ATOM 773 N TYR A 75 1.535 5.555 4.484 1.00 0.00 N ATOM 774 CA TYR A 75 0.080 5.615 4.555 1.00 0.00 C ATOM 775 C TYR A 75 -0.506 4.231 4.813 1.00 0.00 C ATOM 776 O TYR A 75 -0.441 3.348 3.958 1.00 0.00 O ATOM 777 CB TYR A 75 -0.493 6.193 3.259 1.00 0.00 C ATOM 778 CG TYR A 75 -0.565 7.704 3.249 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.285 8.392 4.218 1.00 0.00 C ATOM 780 CD2 TYR A 75 0.087 8.443 2.269 1.00 0.00 C ATOM 781 CE1 TYR A 75 -1.353 9.771 4.211 1.00 0.00 C ATOM 782 CE2 TYR A 75 0.024 9.823 2.256 1.00 0.00 C ATOM 783 CZ TYR A 75 -0.697 10.483 3.228 1.00 0.00 C ATOM 784 OH TYR A 75 -0.763 11.857 3.218 1.00 0.00 O ATOM 0 H TYR A 75 1.913 4.614 4.372 1.00 0.00 H new ATOM 0 HA TYR A 75 -0.193 6.267 5.385 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.120 5.861 2.421 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.493 5.789 3.102 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -1.800 7.839 4.989 1.00 0.00 H new ATOM 0 HD2 TYR A 75 0.652 7.930 1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -1.917 10.290 4.972 1.00 0.00 H new ATOM 0 HE2 TYR A 75 0.537 10.382 1.488 1.00 0.00 H new ATOM 0 HH TYR A 75 -0.246 12.204 2.461 1.00 0.00 H new ATOM 794 N ASN A 76 -1.077 4.048 5.999 1.00 0.00 N ATOM 795 CA ASN A 76 -1.675 2.769 6.372 1.00 0.00 C ATOM 796 C ASN A 76 -2.777 2.377 5.394 1.00 0.00 C ATOM 797 O ASN A 76 -3.714 3.140 5.160 1.00 0.00 O ATOM 798 CB ASN A 76 -2.239 2.841 7.792 1.00 0.00 C ATOM 799 CG ASN A 76 -2.753 1.500 8.278 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.968 1.489 8.812 1.00 0.00 O flip ATOM 801 ND2 ASN A 76 -2.065 0.484 8.175 1.00 0.00 N flip ATOM 0 H ASN A 76 -1.139 4.768 6.719 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.895 2.008 6.336 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.464 3.198 8.470 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.049 3.570 7.822 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -1.136 0.537 7.758 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -2.424 -0.411 8.507 1.00 0.00 H new ATOM 808 N SER A 77 -2.659 1.179 4.826 1.00 0.00 N ATOM 809 CA SER A 77 -3.646 0.682 3.871 1.00 0.00 C ATOM 810 C SER A 77 -5.058 0.782 4.438 1.00 0.00 C ATOM 811 O SER A 77 -6.020 1.002 3.702 1.00 0.00 O ATOM 812 CB SER A 77 -3.339 -0.770 3.500 1.00 0.00 C ATOM 813 OG SER A 77 -4.323 -1.291 2.621 1.00 0.00 O ATOM 0 H SER A 77 -1.890 0.535 5.011 1.00 0.00 H new ATOM 0 HA SER A 77 -3.589 1.302 2.977 1.00 0.00 H new ATOM 0 HB2 SER A 77 -2.358 -0.829 3.029 1.00 0.00 H new ATOM 0 HB3 SER A 77 -3.295 -1.378 4.404 1.00 0.00 H new ATOM 0 HG SER A 77 -4.690 -0.566 2.074 1.00 0.00 H new ATOM 819 N LYS A 78 -5.174 0.620 5.752 1.00 0.00 N ATOM 820 CA LYS A 78 -6.468 0.693 6.420 1.00 0.00 C ATOM 821 C LYS A 78 -6.946 2.140 6.559 1.00 0.00 C ATOM 822 O LYS A 78 -8.050 2.388 7.046 1.00 0.00 O ATOM 823 CB LYS A 78 -6.385 0.036 7.800 1.00 0.00 C ATOM 824 CG LYS A 78 -7.523 -0.930 8.084 1.00 0.00 C ATOM 825 CD LYS A 78 -7.275 -1.726 9.356 1.00 0.00 C ATOM 826 CE LYS A 78 -7.725 -3.170 9.208 1.00 0.00 C ATOM 827 NZ LYS A 78 -8.396 -3.672 10.439 1.00 0.00 N ATOM 0 H LYS A 78 -4.387 0.437 6.375 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.191 0.157 5.806 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.438 -0.497 7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.381 0.814 8.564 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.457 -0.376 8.177 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -7.640 -1.613 7.243 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -6.214 -1.698 9.602 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -7.807 -1.262 10.186 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -8.408 -3.252 8.363 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -6.863 -3.798 8.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -8.688 -4.660 10.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -7.736 -3.618 11.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -9.234 -3.089 10.640 1.00 0.00 H new ATOM 841 N ARG A 79 -6.116 3.092 6.136 1.00 0.00 N ATOM 842 CA ARG A 79 -6.471 4.505 6.226 1.00 0.00 C ATOM 843 C ARG A 79 -6.493 5.173 4.850 1.00 0.00 C ATOM 844 O ARG A 79 -6.664 6.387 4.748 1.00 0.00 O ATOM 845 CB ARG A 79 -5.489 5.237 7.145 1.00 0.00 C ATOM 846 CG ARG A 79 -6.167 6.141 8.162 1.00 0.00 C ATOM 847 CD ARG A 79 -5.820 7.603 7.931 1.00 0.00 C ATOM 848 NE ARG A 79 -5.723 8.348 9.184 1.00 0.00 N ATOM 849 CZ ARG A 79 -5.368 9.629 9.260 1.00 0.00 C ATOM 850 NH1 ARG A 79 -5.074 10.309 8.160 1.00 0.00 N ATOM 851 NH2 ARG A 79 -5.305 10.231 10.440 1.00 0.00 N ATOM 0 H ARG A 79 -5.198 2.911 5.730 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.476 4.567 6.643 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.881 4.502 7.673 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.810 5.834 6.536 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -7.247 6.009 8.103 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.864 5.849 9.168 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -4.873 7.670 7.395 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.579 8.060 7.296 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.940 7.858 10.052 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -5.119 9.851 7.250 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -4.803 11.290 8.224 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -5.529 9.713 11.290 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -5.033 11.212 10.498 1.00 0.00 H new ATOM 865 N ILE A 80 -6.325 4.379 3.795 1.00 0.00 N ATOM 866 CA ILE A 80 -6.333 4.910 2.437 1.00 0.00 C ATOM 867 C ILE A 80 -7.681 4.672 1.765 1.00 0.00 C ATOM 868 O ILE A 80 -8.410 3.745 2.120 1.00 0.00 O ATOM 869 CB ILE A 80 -5.220 4.279 1.577 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.850 4.564 2.194 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.282 4.803 0.148 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.696 4.071 1.353 1.00 0.00 C ATOM 0 H ILE A 80 -6.182 3.371 3.855 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.152 5.982 2.515 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.373 3.200 1.550 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.745 5.638 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.799 4.096 3.177 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.488 4.345 -0.442 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.249 4.554 -0.289 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.153 5.885 0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.756 4.307 1.851 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.776 2.992 1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.722 4.558 0.378 1.00 0.00 H new ATOM 884 N ASP A 81 -8.004 5.513 0.789 1.00 0.00 N ATOM 885 CA ASP A 81 -9.263 5.394 0.063 1.00 0.00 C ATOM 886 C ASP A 81 -9.031 4.822 -1.332 1.00 0.00 C ATOM 887 O ASP A 81 -8.381 5.447 -2.170 1.00 0.00 O ATOM 888 CB ASP A 81 -9.950 6.757 -0.041 1.00 0.00 C ATOM 889 CG ASP A 81 -11.415 6.639 -0.411 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.733 5.865 -1.338 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.245 7.321 0.227 1.00 0.00 O ATOM 0 H ASP A 81 -7.412 6.285 0.482 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.909 4.712 0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.860 7.280 0.911 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.437 7.363 -0.788 1.00 0.00 H new ATOM 896 N PHE A 82 -9.565 3.630 -1.574 1.00 0.00 N ATOM 897 CA PHE A 82 -9.416 2.972 -2.868 1.00 0.00 C ATOM 898 C PHE A 82 -10.636 3.224 -3.750 1.00 0.00 C ATOM 899 O PHE A 82 -11.027 2.368 -4.543 1.00 0.00 O ATOM 900 CB PHE A 82 -9.214 1.468 -2.680 1.00 0.00 C ATOM 901 CG PHE A 82 -7.960 1.116 -1.931 1.00 0.00 C ATOM 902 CD1 PHE A 82 -6.752 0.988 -2.598 1.00 0.00 C ATOM 903 CD2 PHE A 82 -7.990 0.908 -0.561 1.00 0.00 C ATOM 904 CE1 PHE A 82 -5.597 0.661 -1.913 1.00 0.00 C ATOM 905 CE2 PHE A 82 -6.839 0.580 0.129 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.640 0.456 -0.547 1.00 0.00 C ATOM 0 H PHE A 82 -10.105 3.099 -0.891 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.539 3.391 -3.361 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.072 1.059 -2.147 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -9.189 0.989 -3.659 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -6.713 1.146 -3.666 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -8.924 1.003 -0.027 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -4.662 0.566 -2.445 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -6.876 0.421 1.197 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.739 0.200 -0.009 1.00 0.00 H new ATOM 916 N ASP A 83 -11.235 4.402 -3.605 1.00 0.00 N ATOM 917 CA ASP A 83 -12.411 4.761 -4.389 1.00 0.00 C ATOM 918 C ASP A 83 -12.287 6.177 -4.942 1.00 0.00 C ATOM 919 O ASP A 83 -13.287 6.872 -5.122 1.00 0.00 O ATOM 920 CB ASP A 83 -13.674 4.643 -3.533 1.00 0.00 C ATOM 921 CG ASP A 83 -14.841 4.055 -4.302 1.00 0.00 C ATOM 922 OD1 ASP A 83 -15.164 4.584 -5.386 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.431 3.066 -3.819 1.00 0.00 O ATOM 0 H ASP A 83 -10.926 5.123 -2.953 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.482 4.069 -5.228 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.464 4.019 -2.664 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -13.949 5.629 -3.158 1.00 0.00 H new ATOM 928 N LEU A 84 -11.056 6.596 -5.212 1.00 0.00 N ATOM 929 CA LEU A 84 -10.801 7.925 -5.746 1.00 0.00 C ATOM 930 C LEU A 84 -9.611 7.907 -6.699 1.00 0.00 C ATOM 931 O LEU A 84 -8.883 8.893 -6.819 1.00 0.00 O ATOM 932 CB LEU A 84 -10.547 8.920 -4.611 1.00 0.00 C ATOM 933 CG LEU A 84 -11.411 8.719 -3.364 1.00 0.00 C ATOM 934 CD1 LEU A 84 -10.798 9.432 -2.170 1.00 0.00 C ATOM 935 CD2 LEU A 84 -12.826 9.216 -3.615 1.00 0.00 C ATOM 0 H LEU A 84 -10.218 6.032 -5.069 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.685 8.241 -6.300 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.498 8.856 -4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -10.712 9.929 -4.990 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.454 7.653 -3.141 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.426 9.278 -1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -9.803 9.031 -1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -10.725 10.499 -2.381 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.428 9.066 -2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -12.800 10.277 -3.862 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.265 8.661 -4.444 1.00 0.00 H new ATOM 947 N TYR A 85 -9.417 6.778 -7.374 1.00 0.00 N ATOM 948 CA TYR A 85 -8.314 6.630 -8.315 1.00 0.00 C ATOM 949 C TYR A 85 -8.767 5.900 -9.576 1.00 0.00 C ATOM 950 O TYR A 85 -8.628 6.414 -10.685 1.00 0.00 O ATOM 951 CB TYR A 85 -7.161 5.872 -7.659 1.00 0.00 C ATOM 952 CG TYR A 85 -6.498 6.631 -6.533 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.434 7.490 -6.780 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.936 6.491 -5.221 1.00 0.00 C ATOM 955 CE1 TYR A 85 -4.826 8.186 -5.752 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.334 7.184 -4.189 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.279 8.030 -4.460 1.00 0.00 C ATOM 958 OH TYR A 85 -4.676 8.722 -3.435 1.00 0.00 O ATOM 0 H TYR A 85 -10.010 5.953 -7.286 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.973 7.626 -8.599 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.534 4.922 -7.275 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.414 5.638 -8.417 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.076 7.616 -7.791 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.761 5.829 -5.005 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -4.000 8.849 -5.961 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.687 7.064 -3.176 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.116 8.500 -2.588 1.00 0.00 H new ATOM 968 N THR A 86 -9.307 4.700 -9.397 1.00 0.00 N ATOM 969 CA THR A 86 -9.779 3.899 -10.521 1.00 0.00 C ATOM 970 C THR A 86 -11.302 3.909 -10.597 1.00 0.00 C ATOM 971 O THR A 86 -11.922 4.748 -9.909 1.00 0.00 O ATOM 972 CB THR A 86 -9.273 2.461 -10.398 1.00 0.00 C ATOM 973 OG1 THR A 86 -9.715 1.678 -11.494 1.00 0.00 O ATOM 974 CG2 THR A 86 -9.725 1.772 -9.129 1.00 0.00 C ATOM 975 OXT THR A 86 -11.863 3.079 -11.343 1.00 0.00 O ATOM 0 H THR A 86 -9.429 4.260 -8.485 1.00 0.00 H new ATOM 0 HA THR A 86 -9.385 4.339 -11.437 1.00 0.00 H new ATOM 0 HB THR A 86 -8.186 2.539 -10.381 1.00 0.00 H new ATOM 0 HG1 THR A 86 -10.660 1.868 -11.672 1.00 0.00 H new ATOM 0 HG21 THR A 86 -9.331 0.756 -9.106 1.00 0.00 H new ATOM 0 HG22 THR A 86 -9.356 2.324 -8.264 1.00 0.00 H new ATOM 0 HG23 THR A 86 -10.814 1.739 -9.101 1.00 0.00 H new TER 983 THR A 86