USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 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 50 GLN : amide:sc= 0 X(o=1.2,f=0.99) USER MOD Set 1.2: A 54 SER OG : rot 90:sc= 1.2 USER MOD Set 2.1: A 49 MET CE :methyl -150:sc= -1.18 (180deg=-1.11) USER MOD Set 2.2: A 64 CYS SG : rot 180:sc= -0.362 USER MOD Single : A 27 MET CE :methyl 179:sc= 0 (180deg=-0.00467) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -172:sc= 1.27 (180deg=1.03) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0.086) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.92 USER MOD Single : A 41 TYR OH : rot 9:sc= -1.92 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0471 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 66:sc= 0.0805 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= -0.0207 X(o=-0.021,f=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -0.206 K(o=-0.21,f=-7.2!) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ 139:sc= 0.77 (180deg=-0.219) 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 -3.337 4.463 -14.762 1.00 0.00 N ATOM 2 CA ASP A 25 -2.449 3.361 -14.306 1.00 0.00 C ATOM 3 C ASP A 25 -1.703 3.743 -13.031 1.00 0.00 C ATOM 4 O ASP A 25 -0.473 3.706 -12.983 1.00 0.00 O ATOM 5 CB ASP A 25 -1.456 3.042 -15.426 1.00 0.00 C ATOM 6 CG ASP A 25 -0.671 4.262 -15.867 1.00 0.00 C ATOM 7 OD1 ASP A 25 -0.544 5.209 -15.063 1.00 0.00 O ATOM 8 OD2 ASP A 25 -0.184 4.270 -17.017 1.00 0.00 O ATOM 0 HA ASP A 25 -3.055 2.484 -14.079 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.764 2.271 -15.086 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.995 2.632 -16.280 1.00 0.00 H new ATOM 15 N VAL A 26 -2.454 4.112 -11.998 1.00 0.00 N ATOM 16 CA VAL A 26 -1.863 4.501 -10.725 1.00 0.00 C ATOM 17 C VAL A 26 -1.239 3.302 -10.018 1.00 0.00 C ATOM 18 O VAL A 26 -1.944 2.409 -9.549 1.00 0.00 O ATOM 19 CB VAL A 26 -2.904 5.144 -9.789 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.228 5.716 -8.552 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.692 6.222 -10.519 1.00 0.00 C ATOM 0 H VAL A 26 -3.473 4.149 -12.019 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.088 5.233 -10.952 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.603 4.370 -9.471 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.979 6.166 -7.902 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.716 4.918 -8.015 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.505 6.475 -8.851 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.421 6.663 -9.839 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.010 6.996 -10.871 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.210 5.780 -11.370 1.00 0.00 H new ATOM 31 N MET A 27 0.088 3.291 -9.943 1.00 0.00 N ATOM 32 CA MET A 27 0.810 2.204 -9.291 1.00 0.00 C ATOM 33 C MET A 27 1.023 2.510 -7.812 1.00 0.00 C ATOM 34 O MET A 27 1.179 3.668 -7.424 1.00 0.00 O ATOM 35 CB MET A 27 2.152 1.971 -9.985 1.00 0.00 C ATOM 36 CG MET A 27 2.420 0.510 -10.307 1.00 0.00 C ATOM 37 SD MET A 27 1.214 -0.180 -11.457 1.00 0.00 S ATOM 38 CE MET A 27 2.138 -1.558 -12.132 1.00 0.00 C ATOM 0 H MET A 27 0.686 4.023 -10.326 1.00 0.00 H new ATOM 0 HA MET A 27 0.212 1.296 -9.370 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.180 2.550 -10.908 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.952 2.348 -9.348 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.419 0.413 -10.732 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.409 -0.070 -9.384 1.00 0.00 H new ATOM 0 HE1 MET A 27 1.517 -2.096 -12.848 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.032 -1.186 -12.633 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.428 -2.231 -11.326 1.00 0.00 H new ATOM 48 N TRP A 28 1.017 1.467 -6.988 1.00 0.00 N ATOM 49 CA TRP A 28 1.198 1.632 -5.550 1.00 0.00 C ATOM 50 C TRP A 28 2.225 0.646 -4.998 1.00 0.00 C ATOM 51 O TRP A 28 2.862 -0.089 -5.749 1.00 0.00 O ATOM 52 CB TRP A 28 -0.139 1.443 -4.829 1.00 0.00 C ATOM 53 CG TRP A 28 -1.110 2.556 -5.075 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.804 2.800 -6.225 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.495 3.577 -4.148 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.597 3.911 -6.070 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.424 4.406 -4.804 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.144 3.871 -2.827 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.006 5.509 -4.184 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.722 4.965 -2.213 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.644 5.773 -2.891 1.00 0.00 C ATOM 0 H TRP A 28 0.889 0.501 -7.290 1.00 0.00 H new ATOM 0 HA TRP A 28 1.570 2.642 -5.375 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.587 0.503 -5.150 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.043 1.360 -3.758 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.739 2.206 -7.125 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.214 4.303 -6.781 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.434 3.254 -2.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.717 6.133 -4.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.459 5.202 -1.193 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.078 6.621 -2.383 1.00 0.00 H new ATOM 72 N GLU A 29 2.371 0.645 -3.676 1.00 0.00 N ATOM 73 CA GLU A 29 3.305 -0.241 -2.988 1.00 0.00 C ATOM 74 C GLU A 29 2.858 -0.428 -1.542 1.00 0.00 C ATOM 75 O GLU A 29 2.078 0.370 -1.028 1.00 0.00 O ATOM 76 CB GLU A 29 4.725 0.328 -3.033 1.00 0.00 C ATOM 77 CG GLU A 29 4.806 1.800 -2.661 1.00 0.00 C ATOM 78 CD GLU A 29 6.223 2.336 -2.714 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.168 1.523 -2.647 1.00 0.00 O ATOM 80 OE2 GLU A 29 6.388 3.570 -2.823 1.00 0.00 O ATOM 0 H GLU A 29 1.846 1.258 -3.052 1.00 0.00 H new ATOM 0 HA GLU A 29 3.311 -1.207 -3.493 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.358 -0.244 -2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.129 0.193 -4.036 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.177 2.378 -3.339 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.405 1.940 -1.657 1.00 0.00 H new ATOM 87 N TYR A 30 3.337 -1.482 -0.887 1.00 0.00 N ATOM 88 CA TYR A 30 2.952 -1.743 0.497 1.00 0.00 C ATOM 89 C TYR A 30 4.101 -2.344 1.302 1.00 0.00 C ATOM 90 O TYR A 30 4.763 -3.282 0.857 1.00 0.00 O ATOM 91 CB TYR A 30 1.742 -2.678 0.540 1.00 0.00 C ATOM 92 CG TYR A 30 2.037 -4.082 0.058 1.00 0.00 C ATOM 93 CD1 TYR A 30 2.597 -5.026 0.910 1.00 0.00 C ATOM 94 CD2 TYR A 30 1.752 -4.463 -1.247 1.00 0.00 C ATOM 95 CE1 TYR A 30 2.867 -6.309 0.474 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.018 -5.745 -1.690 1.00 0.00 C ATOM 97 CZ TYR A 30 2.575 -6.664 -0.826 1.00 0.00 C ATOM 98 OH TYR A 30 2.841 -7.941 -1.263 1.00 0.00 O ATOM 0 H TYR A 30 3.984 -2.162 -1.286 1.00 0.00 H new ATOM 0 HA TYR A 30 2.691 -0.787 0.951 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.368 -2.726 1.563 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.945 -2.254 -0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.825 -4.752 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.316 -3.746 -1.927 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.305 -7.030 1.148 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.791 -6.026 -2.708 1.00 0.00 H new ATOM 0 HH TYR A 30 2.575 -8.027 -2.202 1.00 0.00 H new ATOM 108 N LYS A 31 4.318 -1.803 2.497 1.00 0.00 N ATOM 109 CA LYS A 31 5.370 -2.285 3.383 1.00 0.00 C ATOM 110 C LYS A 31 4.758 -2.893 4.640 1.00 0.00 C ATOM 111 O LYS A 31 3.994 -2.236 5.347 1.00 0.00 O ATOM 112 CB LYS A 31 6.320 -1.147 3.763 1.00 0.00 C ATOM 113 CG LYS A 31 7.588 -1.613 4.459 1.00 0.00 C ATOM 114 CD LYS A 31 8.778 -0.741 4.088 1.00 0.00 C ATOM 115 CE LYS A 31 8.545 0.712 4.469 1.00 0.00 C ATOM 116 NZ LYS A 31 8.563 0.909 5.945 1.00 0.00 N ATOM 0 H LYS A 31 3.775 -1.026 2.875 1.00 0.00 H new ATOM 0 HA LYS A 31 5.939 -3.051 2.856 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.592 -0.597 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.794 -0.450 4.415 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.441 -1.590 5.539 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.795 -2.648 4.187 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.672 -1.111 4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.962 -0.812 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.313 1.335 4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.586 1.043 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.268 1.881 6.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.909 0.236 6.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.525 0.748 6.305 1.00 0.00 H new ATOM 130 N TRP A 32 5.088 -4.151 4.913 1.00 0.00 N ATOM 131 CA TRP A 32 4.560 -4.840 6.086 1.00 0.00 C ATOM 132 C TRP A 32 4.857 -4.055 7.359 1.00 0.00 C ATOM 133 O TRP A 32 3.975 -3.839 8.189 1.00 0.00 O ATOM 134 CB TRP A 32 5.156 -6.243 6.192 1.00 0.00 C ATOM 135 CG TRP A 32 4.684 -7.176 5.119 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.447 -7.763 4.151 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.343 -7.630 4.905 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.662 -8.554 3.347 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.367 -8.489 3.789 1.00 0.00 C ATOM 140 CE3 TRP A 32 2.124 -7.395 5.547 1.00 0.00 C ATOM 141 CZ2 TRP A 32 2.220 -9.112 3.304 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.986 -8.014 5.064 1.00 0.00 C ATOM 143 CH2 TRP A 32 1.041 -8.864 3.952 1.00 0.00 C ATOM 0 H TRP A 32 5.717 -4.713 4.340 1.00 0.00 H new ATOM 0 HA TRP A 32 3.479 -4.919 5.971 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.243 -6.172 6.148 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.903 -6.664 7.165 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.512 -7.626 4.034 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.990 -9.101 2.551 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.072 -6.741 6.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.260 -9.768 2.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.039 -7.839 5.552 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.134 -9.333 3.599 1.00 0.00 H new ATOM 154 N GLU A 33 6.107 -3.633 7.503 1.00 0.00 N ATOM 155 CA GLU A 33 6.526 -2.872 8.673 1.00 0.00 C ATOM 156 C GLU A 33 6.549 -1.377 8.371 1.00 0.00 C ATOM 157 O GLU A 33 6.195 -0.951 7.272 1.00 0.00 O ATOM 158 CB GLU A 33 7.909 -3.332 9.137 1.00 0.00 C ATOM 159 CG GLU A 33 7.869 -4.526 10.076 1.00 0.00 C ATOM 160 CD GLU A 33 8.240 -4.162 11.500 1.00 0.00 C ATOM 161 OE1 GLU A 33 9.286 -3.507 11.692 1.00 0.00 O ATOM 162 OE2 GLU A 33 7.484 -4.530 12.424 1.00 0.00 O ATOM 0 H GLU A 33 6.848 -3.805 6.824 1.00 0.00 H new ATOM 0 HA GLU A 33 5.804 -3.052 9.470 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.510 -3.587 8.264 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.409 -2.503 9.638 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.869 -4.959 10.065 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.552 -5.293 9.711 1.00 0.00 H new ATOM 169 N ASN A 34 6.969 -0.586 9.352 1.00 0.00 N ATOM 170 CA ASN A 34 7.040 0.861 9.190 1.00 0.00 C ATOM 171 C ASN A 34 8.444 1.373 9.496 1.00 0.00 C ATOM 172 O ASN A 34 8.613 2.434 10.097 1.00 0.00 O ATOM 173 CB ASN A 34 6.023 1.549 10.102 1.00 0.00 C ATOM 174 CG ASN A 34 6.100 1.046 11.530 1.00 0.00 C ATOM 175 OD1 ASN A 34 6.893 1.538 12.332 1.00 0.00 O ATOM 176 ND2 ASN A 34 5.275 0.059 11.853 1.00 0.00 N ATOM 0 H ASN A 34 7.266 -0.923 10.268 1.00 0.00 H new ATOM 0 HA ASN A 34 6.804 1.098 8.153 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.195 2.625 10.088 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.018 1.382 9.714 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.282 -0.322 12.799 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.634 -0.319 11.155 1.00 0.00 H new ATOM 183 N THR A 35 9.447 0.609 9.080 1.00 0.00 N ATOM 184 CA THR A 35 10.838 0.980 9.310 1.00 0.00 C ATOM 185 C THR A 35 11.487 1.484 8.026 1.00 0.00 C ATOM 186 O THR A 35 10.961 1.282 6.932 1.00 0.00 O ATOM 187 CB THR A 35 11.629 -0.215 9.849 1.00 0.00 C ATOM 188 OG1 THR A 35 12.070 -1.046 8.789 1.00 0.00 O ATOM 189 CG2 THR A 35 10.839 -1.079 10.807 1.00 0.00 C ATOM 0 H THR A 35 9.323 -0.272 8.581 1.00 0.00 H new ATOM 0 HA THR A 35 10.851 1.782 10.048 1.00 0.00 H new ATOM 0 HB THR A 35 12.470 0.221 10.388 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.575 -1.802 9.155 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.461 -1.906 11.149 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.527 -0.481 11.664 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.958 -1.473 10.300 1.00 0.00 H new ATOM 197 N GLY A 36 12.639 2.129 8.167 1.00 0.00 N ATOM 198 CA GLY A 36 13.348 2.637 7.009 1.00 0.00 C ATOM 199 C GLY A 36 14.110 1.547 6.277 1.00 0.00 C ATOM 200 O GLY A 36 14.708 1.796 5.230 1.00 0.00 O ATOM 0 H GLY A 36 13.094 2.309 9.062 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.637 3.102 6.326 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.044 3.415 7.324 1.00 0.00 H new ATOM 204 N ASP A 37 14.091 0.336 6.831 1.00 0.00 N ATOM 205 CA ASP A 37 14.784 -0.795 6.227 1.00 0.00 C ATOM 206 C ASP A 37 13.796 -1.861 5.760 1.00 0.00 C ATOM 207 O ASP A 37 14.105 -2.656 4.871 1.00 0.00 O ATOM 208 CB ASP A 37 15.773 -1.404 7.222 1.00 0.00 C ATOM 209 CG ASP A 37 16.810 -0.402 7.692 1.00 0.00 C ATOM 210 OD1 ASP A 37 16.537 0.318 8.676 1.00 0.00 O ATOM 211 OD2 ASP A 37 17.895 -0.337 7.077 1.00 0.00 O ATOM 0 H ASP A 37 13.602 0.115 7.698 1.00 0.00 H new ATOM 0 HA ASP A 37 15.329 -0.428 5.357 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.227 -1.789 8.083 1.00 0.00 H new ATOM 0 HB3 ASP A 37 16.276 -2.252 6.758 1.00 0.00 H new ATOM 216 N ALA A 38 12.606 -1.876 6.363 1.00 0.00 N ATOM 217 CA ALA A 38 11.572 -2.848 6.008 1.00 0.00 C ATOM 218 C ALA A 38 11.457 -3.016 4.495 1.00 0.00 C ATOM 219 O ALA A 38 11.480 -2.036 3.749 1.00 0.00 O ATOM 220 CB ALA A 38 10.230 -2.424 6.587 1.00 0.00 C ATOM 0 H ALA A 38 12.335 -1.225 7.100 1.00 0.00 H new ATOM 0 HA ALA A 38 11.861 -3.809 6.433 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.469 -3.156 6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.305 -2.364 7.673 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.954 -1.448 6.188 1.00 0.00 H new ATOM 226 N GLU A 39 11.325 -4.260 4.049 1.00 0.00 N ATOM 227 CA GLU A 39 11.198 -4.547 2.629 1.00 0.00 C ATOM 228 C GLU A 39 9.910 -3.945 2.087 1.00 0.00 C ATOM 229 O GLU A 39 8.860 -4.020 2.726 1.00 0.00 O ATOM 230 CB GLU A 39 11.218 -6.055 2.374 1.00 0.00 C ATOM 231 CG GLU A 39 12.205 -6.812 3.250 1.00 0.00 C ATOM 232 CD GLU A 39 12.960 -7.882 2.487 1.00 0.00 C ATOM 233 OE1 GLU A 39 13.314 -7.637 1.315 1.00 0.00 O ATOM 234 OE2 GLU A 39 13.196 -8.966 3.061 1.00 0.00 O ATOM 0 H GLU A 39 11.303 -5.083 4.651 1.00 0.00 H new ATOM 0 HA GLU A 39 12.047 -4.100 2.113 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.218 -6.456 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.464 -6.234 1.327 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.917 -6.108 3.681 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.669 -7.272 4.080 1.00 0.00 H new ATOM 241 N LEU A 40 10.001 -3.339 0.915 1.00 0.00 N ATOM 242 CA LEU A 40 8.843 -2.709 0.293 1.00 0.00 C ATOM 243 C LEU A 40 8.443 -3.417 -0.995 1.00 0.00 C ATOM 244 O LEU A 40 9.286 -3.757 -1.824 1.00 0.00 O ATOM 245 CB LEU A 40 9.132 -1.235 0.007 1.00 0.00 C ATOM 246 CG LEU A 40 7.974 -0.281 0.303 1.00 0.00 C ATOM 247 CD1 LEU A 40 8.297 1.118 -0.191 1.00 0.00 C ATOM 248 CD2 LEU A 40 6.687 -0.787 -0.332 1.00 0.00 C ATOM 0 H LEU A 40 10.863 -3.269 0.374 1.00 0.00 H new ATOM 0 HA LEU A 40 8.011 -2.786 0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.996 -0.928 0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.409 -1.131 -1.042 1.00 0.00 H new ATOM 0 HG LEU A 40 7.831 -0.241 1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.462 1.783 0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.193 1.483 0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.468 1.093 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.875 -0.095 -0.110 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.818 -0.859 -1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.445 -1.771 0.070 1.00 0.00 H new ATOM 260 N TYR A 41 7.141 -3.622 -1.153 1.00 0.00 N ATOM 261 CA TYR A 41 6.596 -4.273 -2.334 1.00 0.00 C ATOM 262 C TYR A 41 5.289 -3.607 -2.736 1.00 0.00 C ATOM 263 O TYR A 41 5.046 -2.450 -2.399 1.00 0.00 O ATOM 264 CB TYR A 41 6.367 -5.763 -2.071 1.00 0.00 C ATOM 265 CG TYR A 41 7.470 -6.422 -1.274 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.728 -6.621 -1.828 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.251 -6.848 0.029 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.737 -7.228 -1.106 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.256 -7.454 0.759 1.00 0.00 C ATOM 270 CZ TYR A 41 9.497 -7.642 0.187 1.00 0.00 C ATOM 271 OH TYR A 41 10.499 -8.247 0.909 1.00 0.00 O ATOM 0 H TYR A 41 6.438 -3.343 -0.469 1.00 0.00 H new ATOM 0 HA TYR A 41 7.314 -4.173 -3.148 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.424 -5.887 -1.539 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.264 -6.279 -3.026 1.00 0.00 H new ATOM 0 HD1 TYR A 41 8.920 -6.296 -2.840 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.280 -6.704 0.479 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.709 -7.378 -1.552 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.071 -7.779 1.772 1.00 0.00 H new ATOM 0 HH TYR A 41 11.344 -8.177 0.418 1.00 0.00 H new ATOM 281 N GLY A 42 4.449 -4.340 -3.451 1.00 0.00 N ATOM 282 CA GLY A 42 3.178 -3.801 -3.873 1.00 0.00 C ATOM 283 C GLY A 42 3.233 -3.011 -5.169 1.00 0.00 C ATOM 284 O GLY A 42 2.291 -2.278 -5.463 1.00 0.00 O ATOM 0 H GLY A 42 4.627 -5.300 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.470 -4.621 -3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.790 -3.156 -3.084 1.00 0.00 H new ATOM 288 N PRO A 43 4.301 -3.131 -5.988 1.00 0.00 N ATOM 289 CA PRO A 43 4.389 -2.394 -7.252 1.00 0.00 C ATOM 290 C PRO A 43 3.402 -2.923 -8.287 1.00 0.00 C ATOM 291 O PRO A 43 3.782 -3.284 -9.401 1.00 0.00 O ATOM 292 CB PRO A 43 5.828 -2.629 -7.709 1.00 0.00 C ATOM 293 CG PRO A 43 6.214 -3.923 -7.084 1.00 0.00 C ATOM 294 CD PRO A 43 5.485 -3.986 -5.770 1.00 0.00 C ATOM 0 HA PRO A 43 4.143 -1.339 -7.131 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.896 -2.678 -8.796 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.484 -1.821 -7.385 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.938 -4.762 -7.723 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.292 -3.977 -6.934 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.201 -5.008 -5.518 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.102 -3.615 -4.951 1.00 0.00 H new ATOM 302 N PHE A 44 2.133 -2.965 -7.902 1.00 0.00 N ATOM 303 CA PHE A 44 1.075 -3.447 -8.774 1.00 0.00 C ATOM 304 C PHE A 44 0.003 -2.378 -8.938 1.00 0.00 C ATOM 305 O PHE A 44 -0.028 -1.397 -8.193 1.00 0.00 O ATOM 306 CB PHE A 44 0.466 -4.734 -8.209 1.00 0.00 C ATOM 307 CG PHE A 44 1.477 -5.651 -7.574 1.00 0.00 C ATOM 308 CD1 PHE A 44 2.124 -6.621 -8.324 1.00 0.00 C ATOM 309 CD2 PHE A 44 1.779 -5.542 -6.226 1.00 0.00 C ATOM 310 CE1 PHE A 44 3.054 -7.463 -7.740 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.706 -6.383 -5.639 1.00 0.00 C ATOM 312 CZ PHE A 44 3.343 -7.342 -6.394 1.00 0.00 C ATOM 0 H PHE A 44 1.811 -2.667 -6.981 1.00 0.00 H new ATOM 0 HA PHE A 44 1.500 -3.667 -9.753 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.291 -4.474 -7.469 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.043 -5.268 -9.011 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.900 -6.721 -9.376 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.285 -4.791 -5.627 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.553 -8.213 -8.335 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.931 -6.288 -4.587 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.067 -7.999 -5.935 1.00 0.00 H new ATOM 322 N THR A 45 -0.870 -2.565 -9.918 1.00 0.00 N ATOM 323 CA THR A 45 -1.939 -1.607 -10.181 1.00 0.00 C ATOM 324 C THR A 45 -2.779 -1.370 -8.932 1.00 0.00 C ATOM 325 O THR A 45 -3.016 -2.292 -8.150 1.00 0.00 O ATOM 326 CB THR A 45 -2.830 -2.100 -11.321 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.718 -3.105 -10.866 1.00 0.00 O ATOM 328 CG2 THR A 45 -2.053 -2.668 -12.489 1.00 0.00 C ATOM 0 H THR A 45 -0.861 -3.370 -10.544 1.00 0.00 H new ATOM 0 HA THR A 45 -1.479 -0.663 -10.472 1.00 0.00 H new ATOM 0 HB THR A 45 -3.373 -1.218 -11.662 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.280 -3.406 -11.610 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.747 -2.999 -13.261 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.396 -1.900 -12.897 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.456 -3.515 -12.151 1.00 0.00 H new ATOM 336 N SER A 46 -3.236 -0.130 -8.753 1.00 0.00 N ATOM 337 CA SER A 46 -4.061 0.220 -7.600 1.00 0.00 C ATOM 338 C SER A 46 -5.161 -0.817 -7.405 1.00 0.00 C ATOM 339 O SER A 46 -5.594 -1.082 -6.284 1.00 0.00 O ATOM 340 CB SER A 46 -4.677 1.609 -7.787 1.00 0.00 C ATOM 341 OG SER A 46 -5.740 1.575 -8.724 1.00 0.00 O ATOM 0 H SER A 46 -3.049 0.645 -9.390 1.00 0.00 H new ATOM 0 HA SER A 46 -3.428 0.234 -6.713 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.044 1.979 -6.830 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.911 2.307 -8.126 1.00 0.00 H new ATOM 0 HG SER A 46 -6.117 2.474 -8.824 1.00 0.00 H new ATOM 347 N ALA A 47 -5.592 -1.410 -8.513 1.00 0.00 N ATOM 348 CA ALA A 47 -6.622 -2.432 -8.487 1.00 0.00 C ATOM 349 C ALA A 47 -6.120 -3.679 -7.768 1.00 0.00 C ATOM 350 O ALA A 47 -6.822 -4.258 -6.940 1.00 0.00 O ATOM 351 CB ALA A 47 -7.046 -2.774 -9.906 1.00 0.00 C ATOM 0 H ALA A 47 -5.238 -1.195 -9.445 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.484 -2.048 -7.943 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.819 -3.542 -9.880 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.437 -1.881 -10.394 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.186 -3.145 -10.463 1.00 0.00 H new ATOM 357 N GLN A 48 -4.893 -4.081 -8.090 1.00 0.00 N ATOM 358 CA GLN A 48 -4.288 -5.254 -7.474 1.00 0.00 C ATOM 359 C GLN A 48 -4.125 -5.049 -5.971 1.00 0.00 C ATOM 360 O GLN A 48 -4.114 -6.009 -5.195 1.00 0.00 O ATOM 361 CB GLN A 48 -2.929 -5.545 -8.119 1.00 0.00 C ATOM 362 CG GLN A 48 -2.411 -6.946 -7.841 1.00 0.00 C ATOM 363 CD GLN A 48 -2.826 -7.943 -8.905 1.00 0.00 C ATOM 364 OE1 GLN A 48 -2.210 -8.027 -9.968 1.00 0.00 O ATOM 365 NE2 GLN A 48 -3.875 -8.707 -8.623 1.00 0.00 N ATOM 0 H GLN A 48 -4.300 -3.611 -8.774 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.947 -6.108 -7.635 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.010 -5.404 -9.197 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.201 -4.819 -7.756 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.323 -6.921 -7.776 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.780 -7.280 -6.871 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.356 -8.604 -7.729 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.200 -9.397 -9.300 1.00 0.00 H new ATOM 374 N MET A 49 -4.016 -3.789 -5.565 1.00 0.00 N ATOM 375 CA MET A 49 -3.870 -3.450 -4.156 1.00 0.00 C ATOM 376 C MET A 49 -5.185 -3.671 -3.421 1.00 0.00 C ATOM 377 O MET A 49 -5.210 -4.221 -2.320 1.00 0.00 O ATOM 378 CB MET A 49 -3.421 -1.995 -3.998 1.00 0.00 C ATOM 379 CG MET A 49 -1.925 -1.795 -4.176 1.00 0.00 C ATOM 380 SD MET A 49 -0.946 -2.754 -3.003 1.00 0.00 S ATOM 381 CE MET A 49 -1.885 -2.516 -1.495 1.00 0.00 C ATOM 0 H MET A 49 -4.026 -2.985 -6.193 1.00 0.00 H new ATOM 0 HA MET A 49 -3.109 -4.100 -3.723 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.950 -1.380 -4.726 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.711 -1.640 -3.009 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.644 -2.075 -5.191 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.688 -0.737 -4.060 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.213 -2.555 -0.638 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.380 -1.545 -1.524 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.634 -3.303 -1.405 1.00 0.00 H new ATOM 391 N GLN A 50 -6.280 -3.248 -4.045 1.00 0.00 N ATOM 392 CA GLN A 50 -7.603 -3.410 -3.458 1.00 0.00 C ATOM 393 C GLN A 50 -7.914 -4.888 -3.258 1.00 0.00 C ATOM 394 O GLN A 50 -8.584 -5.269 -2.299 1.00 0.00 O ATOM 395 CB GLN A 50 -8.664 -2.763 -4.353 1.00 0.00 C ATOM 396 CG GLN A 50 -9.376 -1.589 -3.700 1.00 0.00 C ATOM 397 CD GLN A 50 -10.403 -2.028 -2.674 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.386 -2.689 -3.006 1.00 0.00 O ATOM 399 NE2 GLN A 50 -10.178 -1.660 -1.418 1.00 0.00 N ATOM 0 H GLN A 50 -6.276 -2.791 -4.957 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.616 -2.915 -2.487 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.192 -2.424 -5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.402 -3.516 -4.631 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.640 -0.944 -3.219 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.868 -0.993 -4.469 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.349 -1.112 -1.188 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.834 -1.926 -0.683 1.00 0.00 H new ATOM 408 N THR A 51 -7.414 -5.718 -4.169 1.00 0.00 N ATOM 409 CA THR A 51 -7.629 -7.156 -4.092 1.00 0.00 C ATOM 410 C THR A 51 -6.996 -7.724 -2.828 1.00 0.00 C ATOM 411 O THR A 51 -7.679 -8.317 -1.992 1.00 0.00 O ATOM 412 CB THR A 51 -7.045 -7.849 -5.325 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.642 -7.351 -6.509 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.232 -9.352 -5.313 1.00 0.00 C ATOM 0 H THR A 51 -6.857 -5.417 -4.969 1.00 0.00 H new ATOM 0 HA THR A 51 -8.703 -7.340 -4.059 1.00 0.00 H new ATOM 0 HB THR A 51 -5.977 -7.632 -5.299 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.403 -6.407 -6.624 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.795 -9.780 -6.215 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.740 -9.773 -4.436 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.296 -9.586 -5.279 1.00 0.00 H new ATOM 422 N TRP A 52 -5.686 -7.533 -2.690 1.00 0.00 N ATOM 423 CA TRP A 52 -4.965 -8.022 -1.523 1.00 0.00 C ATOM 424 C TRP A 52 -5.558 -7.447 -0.241 1.00 0.00 C ATOM 425 O TRP A 52 -5.790 -8.170 0.728 1.00 0.00 O ATOM 426 CB TRP A 52 -3.487 -7.650 -1.623 1.00 0.00 C ATOM 427 CG TRP A 52 -2.703 -8.560 -2.516 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.603 -9.919 -2.423 1.00 0.00 C ATOM 429 CD2 TRP A 52 -1.906 -8.174 -3.639 1.00 0.00 C ATOM 430 NE1 TRP A 52 -1.791 -10.401 -3.422 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.351 -9.348 -4.182 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.608 -6.948 -4.239 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.516 -9.331 -5.296 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.780 -6.932 -5.344 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.242 -8.116 -5.863 1.00 0.00 C ATOM 0 H TRP A 52 -5.105 -7.044 -3.371 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.060 -9.107 -1.493 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.402 -6.628 -1.993 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.048 -7.666 -0.625 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.090 -10.526 -1.674 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.554 -11.382 -3.573 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.018 -6.029 -3.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.100 -10.243 -5.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.543 -5.990 -5.816 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.402 -8.069 -6.728 1.00 0.00 H new ATOM 446 N VAL A 53 -5.803 -6.141 -0.248 1.00 0.00 N ATOM 447 CA VAL A 53 -6.373 -5.462 0.908 1.00 0.00 C ATOM 448 C VAL A 53 -7.782 -5.969 1.197 1.00 0.00 C ATOM 449 O VAL A 53 -8.135 -6.233 2.347 1.00 0.00 O ATOM 450 CB VAL A 53 -6.412 -3.935 0.691 1.00 0.00 C ATOM 451 CG1 VAL A 53 -7.002 -3.229 1.902 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.019 -3.406 0.387 1.00 0.00 C ATOM 0 H VAL A 53 -5.615 -5.531 -1.044 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.733 -5.681 1.762 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.055 -3.729 -0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.018 -2.154 1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.018 -3.584 2.071 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.392 -3.442 2.780 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.064 -2.327 0.237 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.355 -3.628 1.222 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.638 -3.883 -0.516 1.00 0.00 H new ATOM 462 N SER A 54 -8.581 -6.103 0.146 1.00 0.00 N ATOM 463 CA SER A 54 -9.952 -6.581 0.282 1.00 0.00 C ATOM 464 C SER A 54 -9.985 -8.086 0.523 1.00 0.00 C ATOM 465 O SER A 54 -10.866 -8.595 1.215 1.00 0.00 O ATOM 466 CB SER A 54 -10.762 -6.237 -0.970 1.00 0.00 C ATOM 467 OG SER A 54 -10.817 -4.835 -1.173 1.00 0.00 O ATOM 0 H SER A 54 -8.303 -5.887 -0.811 1.00 0.00 H new ATOM 0 HA SER A 54 -10.397 -6.084 1.144 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.313 -6.716 -1.840 1.00 0.00 H new ATOM 0 HB3 SER A 54 -11.773 -6.634 -0.873 1.00 0.00 H new ATOM 0 HG SER A 54 -10.063 -4.556 -1.733 1.00 0.00 H new ATOM 473 N GLU A 55 -9.019 -8.795 -0.054 1.00 0.00 N ATOM 474 CA GLU A 55 -8.942 -10.244 0.098 1.00 0.00 C ATOM 475 C GLU A 55 -8.675 -10.625 1.550 1.00 0.00 C ATOM 476 O GLU A 55 -9.238 -11.593 2.062 1.00 0.00 O ATOM 477 CB GLU A 55 -7.845 -10.815 -0.802 1.00 0.00 C ATOM 478 CG GLU A 55 -7.748 -12.331 -0.755 1.00 0.00 C ATOM 479 CD GLU A 55 -6.845 -12.825 0.359 1.00 0.00 C ATOM 480 OE1 GLU A 55 -6.148 -11.991 0.974 1.00 0.00 O ATOM 481 OE2 GLU A 55 -6.835 -14.048 0.616 1.00 0.00 O ATOM 0 H GLU A 55 -8.280 -8.391 -0.630 1.00 0.00 H new ATOM 0 HA GLU A 55 -9.902 -10.667 -0.199 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.030 -10.503 -1.830 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.886 -10.388 -0.507 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.745 -12.751 -0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.373 -12.697 -1.711 1.00 0.00 H new ATOM 488 N GLY A 56 -7.815 -9.857 2.211 1.00 0.00 N ATOM 489 CA GLY A 56 -7.490 -10.131 3.599 1.00 0.00 C ATOM 490 C GLY A 56 -6.004 -10.334 3.829 1.00 0.00 C ATOM 491 O GLY A 56 -5.578 -10.612 4.950 1.00 0.00 O ATOM 0 H GLY A 56 -7.337 -9.050 1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -7.839 -9.305 4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.028 -11.022 3.924 1.00 0.00 H new ATOM 495 N TYR A 57 -5.210 -10.195 2.770 1.00 0.00 N ATOM 496 CA TYR A 57 -3.765 -10.367 2.871 1.00 0.00 C ATOM 497 C TYR A 57 -3.176 -9.442 3.934 1.00 0.00 C ATOM 498 O TYR A 57 -2.128 -9.732 4.510 1.00 0.00 O ATOM 499 CB TYR A 57 -3.104 -10.099 1.517 1.00 0.00 C ATOM 500 CG TYR A 57 -2.085 -11.145 1.124 1.00 0.00 C ATOM 501 CD1 TYR A 57 -2.481 -12.348 0.552 1.00 0.00 C ATOM 502 CD2 TYR A 57 -0.728 -10.929 1.324 1.00 0.00 C ATOM 503 CE1 TYR A 57 -1.552 -13.306 0.192 1.00 0.00 C ATOM 504 CE2 TYR A 57 0.207 -11.882 0.967 1.00 0.00 C ATOM 505 CZ TYR A 57 -0.210 -13.068 0.401 1.00 0.00 C ATOM 506 OH TYR A 57 0.717 -14.019 0.044 1.00 0.00 O ATOM 0 H TYR A 57 -5.543 -9.964 1.834 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.567 -11.397 3.167 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.876 -10.049 0.749 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.619 -9.123 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -3.531 -12.537 0.386 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.398 -10.001 1.766 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.876 -14.236 -0.251 1.00 0.00 H new ATOM 0 HE2 TYR A 57 1.259 -11.699 1.131 1.00 0.00 H new ATOM 0 HH TYR A 57 1.617 -13.695 0.257 1.00 0.00 H new ATOM 516 N PHE A 58 -3.858 -8.329 4.191 1.00 0.00 N ATOM 517 CA PHE A 58 -3.402 -7.364 5.186 1.00 0.00 C ATOM 518 C PHE A 58 -4.464 -7.155 6.264 1.00 0.00 C ATOM 519 O PHE A 58 -5.193 -6.163 6.245 1.00 0.00 O ATOM 520 CB PHE A 58 -3.063 -6.026 4.521 1.00 0.00 C ATOM 521 CG PHE A 58 -2.454 -6.166 3.154 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.507 -7.145 2.899 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.832 -5.320 2.123 1.00 0.00 C ATOM 524 CE1 PHE A 58 -0.948 -7.278 1.642 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.276 -5.448 0.864 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.333 -6.428 0.624 1.00 0.00 C ATOM 0 H PHE A 58 -4.728 -8.074 3.724 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.503 -7.763 5.655 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.971 -5.428 4.445 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.373 -5.477 5.162 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.202 -7.812 3.692 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.569 -4.552 2.306 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.211 -8.045 1.456 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.579 -4.783 0.069 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.897 -6.530 -0.359 1.00 0.00 H new ATOM 536 N PRO A 59 -4.567 -8.093 7.221 1.00 0.00 N ATOM 537 CA PRO A 59 -5.548 -8.009 8.309 1.00 0.00 C ATOM 538 C PRO A 59 -5.274 -6.839 9.248 1.00 0.00 C ATOM 539 O PRO A 59 -6.196 -6.267 9.828 1.00 0.00 O ATOM 540 CB PRO A 59 -5.384 -9.339 9.050 1.00 0.00 C ATOM 541 CG PRO A 59 -4.009 -9.802 8.710 1.00 0.00 C ATOM 542 CD PRO A 59 -3.739 -9.309 7.317 1.00 0.00 C ATOM 0 HA PRO A 59 -6.557 -7.842 7.931 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.502 -9.209 10.126 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.134 -10.063 8.732 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.278 -9.404 9.413 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.940 -10.889 8.760 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.682 -9.089 7.166 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.021 -10.048 6.567 1.00 0.00 H new ATOM 550 N ASP A 60 -4.001 -6.489 9.392 1.00 0.00 N ATOM 551 CA ASP A 60 -3.605 -5.387 10.260 1.00 0.00 C ATOM 552 C ASP A 60 -3.218 -4.152 9.446 1.00 0.00 C ATOM 553 O ASP A 60 -2.769 -3.150 10.003 1.00 0.00 O ATOM 554 CB ASP A 60 -2.436 -5.815 11.150 1.00 0.00 C ATOM 555 CG ASP A 60 -1.988 -4.714 12.093 1.00 0.00 C ATOM 556 OD1 ASP A 60 -2.795 -4.305 12.954 1.00 0.00 O ATOM 557 OD2 ASP A 60 -0.831 -4.261 11.969 1.00 0.00 O ATOM 0 H ASP A 60 -3.226 -6.953 8.919 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.459 -5.126 10.886 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.728 -6.690 11.731 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.597 -6.115 10.522 1.00 0.00 H new ATOM 562 N GLY A 61 -3.391 -4.226 8.129 1.00 0.00 N ATOM 563 CA GLY A 61 -3.049 -3.105 7.275 1.00 0.00 C ATOM 564 C GLY A 61 -1.576 -3.082 6.921 1.00 0.00 C ATOM 565 O GLY A 61 -0.763 -3.730 7.580 1.00 0.00 O ATOM 0 H GLY A 61 -3.761 -5.041 7.640 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.640 -3.154 6.360 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.315 -2.174 7.776 1.00 0.00 H new ATOM 569 N VAL A 62 -1.231 -2.335 5.878 1.00 0.00 N ATOM 570 CA VAL A 62 0.153 -2.233 5.440 1.00 0.00 C ATOM 571 C VAL A 62 0.516 -0.796 5.085 1.00 0.00 C ATOM 572 O VAL A 62 -0.360 0.051 4.910 1.00 0.00 O ATOM 573 CB VAL A 62 0.421 -3.132 4.217 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.499 -4.593 4.631 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.652 -2.926 3.159 1.00 0.00 C ATOM 0 H VAL A 62 -1.891 -1.792 5.322 1.00 0.00 H new ATOM 0 HA VAL A 62 0.772 -2.566 6.273 1.00 0.00 H new ATOM 0 HB VAL A 62 1.382 -2.851 3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.689 -5.210 3.753 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.308 -4.725 5.349 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.444 -4.892 5.088 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.447 -3.569 2.303 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.627 -3.177 3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.652 -1.884 2.839 1.00 0.00 H new ATOM 585 N TYR A 63 1.813 -0.530 4.976 1.00 0.00 N ATOM 586 CA TYR A 63 2.296 0.800 4.636 1.00 0.00 C ATOM 587 C TYR A 63 2.144 1.052 3.140 1.00 0.00 C ATOM 588 O TYR A 63 3.085 0.863 2.370 1.00 0.00 O ATOM 589 CB TYR A 63 3.761 0.943 5.053 1.00 0.00 C ATOM 590 CG TYR A 63 3.988 1.961 6.148 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.083 2.101 7.193 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.109 2.782 6.137 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.288 3.029 8.195 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.321 3.712 7.137 1.00 0.00 C ATOM 595 CZ TYR A 63 4.408 3.832 8.163 1.00 0.00 C ATOM 596 OH TYR A 63 4.616 4.757 9.159 1.00 0.00 O ATOM 0 H TYR A 63 2.549 -1.221 5.119 1.00 0.00 H new ATOM 0 HA TYR A 63 1.702 1.540 5.172 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.130 -0.026 5.389 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.351 1.224 4.181 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.204 1.474 7.222 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.826 2.692 5.334 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.574 3.125 9.000 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.198 4.342 7.115 1.00 0.00 H new ATOM 0 HH TYR A 63 5.451 5.240 8.988 1.00 0.00 H new ATOM 606 N CYS A 64 0.948 1.466 2.734 1.00 0.00 N ATOM 607 CA CYS A 64 0.669 1.727 1.327 1.00 0.00 C ATOM 608 C CYS A 64 1.279 3.047 0.868 1.00 0.00 C ATOM 609 O CYS A 64 1.335 4.017 1.623 1.00 0.00 O ATOM 610 CB CYS A 64 -0.839 1.737 1.075 1.00 0.00 C ATOM 611 SG CYS A 64 -1.515 0.135 0.579 1.00 0.00 S ATOM 0 H CYS A 64 0.158 1.628 3.358 1.00 0.00 H new ATOM 0 HA CYS A 64 1.126 0.924 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.346 2.068 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.062 2.469 0.299 1.00 0.00 H new ATOM 0 HG CYS A 64 -2.797 0.244 0.391 1.00 0.00 H new ATOM 617 N ARG A 65 1.730 3.068 -0.381 1.00 0.00 N ATOM 618 CA ARG A 65 2.335 4.256 -0.965 1.00 0.00 C ATOM 619 C ARG A 65 2.280 4.193 -2.487 1.00 0.00 C ATOM 620 O ARG A 65 2.135 3.118 -3.068 1.00 0.00 O ATOM 621 CB ARG A 65 3.784 4.391 -0.501 1.00 0.00 C ATOM 622 CG ARG A 65 3.990 5.504 0.508 1.00 0.00 C ATOM 623 CD ARG A 65 4.627 6.730 -0.130 1.00 0.00 C ATOM 624 NE ARG A 65 3.735 7.887 -0.104 1.00 0.00 N ATOM 625 CZ ARG A 65 3.816 8.909 -0.955 1.00 0.00 C ATOM 626 NH1 ARG A 65 4.743 8.922 -1.904 1.00 0.00 N ATOM 627 NH2 ARG A 65 2.967 9.922 -0.853 1.00 0.00 N ATOM 0 H ARG A 65 1.687 2.268 -1.012 1.00 0.00 H new ATOM 0 HA ARG A 65 1.772 5.128 -0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 65 4.107 3.447 -0.061 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.420 4.573 -1.367 1.00 0.00 H new ATOM 0 HG2 ARG A 65 3.031 5.779 0.948 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.622 5.146 1.321 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.551 6.973 0.395 1.00 0.00 H new ATOM 0 HD3 ARG A 65 4.896 6.503 -1.162 1.00 0.00 H new ATOM 0 HE ARG A 65 3.006 7.914 0.609 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.400 8.146 -1.986 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.799 9.708 -2.552 1.00 0.00 H new ATOM 0 HH21 ARG A 65 2.254 9.918 -0.124 1.00 0.00 H new ATOM 0 HH22 ARG A 65 3.027 10.705 -1.503 1.00 0.00 H new ATOM 641 N LYS A 66 2.395 5.349 -3.129 1.00 0.00 N ATOM 642 CA LYS A 66 2.360 5.423 -4.578 1.00 0.00 C ATOM 643 C LYS A 66 3.772 5.427 -5.152 1.00 0.00 C ATOM 644 O LYS A 66 4.644 6.156 -4.679 1.00 0.00 O ATOM 645 CB LYS A 66 1.612 6.680 -5.010 1.00 0.00 C ATOM 646 CG LYS A 66 0.104 6.502 -5.051 1.00 0.00 C ATOM 647 CD LYS A 66 -0.573 7.621 -5.829 1.00 0.00 C ATOM 648 CE LYS A 66 -1.514 8.425 -4.945 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.805 9.767 -5.521 1.00 0.00 N ATOM 0 H LYS A 66 2.514 6.249 -2.664 1.00 0.00 H new ATOM 0 HA LYS A 66 1.839 4.545 -4.961 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.856 7.492 -4.325 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.962 6.980 -5.998 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.137 5.543 -5.509 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.287 6.477 -4.034 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.184 8.282 -6.251 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.130 7.199 -6.665 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.447 7.876 -4.814 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.071 8.543 -3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.450 10.284 -4.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.918 10.301 -5.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -2.251 9.655 -6.454 1.00 0.00 H new ATOM 663 N LEU A 67 3.990 4.606 -6.172 1.00 0.00 N ATOM 664 CA LEU A 67 5.296 4.512 -6.810 1.00 0.00 C ATOM 665 C LEU A 67 5.665 5.826 -7.489 1.00 0.00 C ATOM 666 O LEU A 67 6.606 6.506 -7.077 1.00 0.00 O ATOM 667 CB LEU A 67 5.308 3.371 -7.831 1.00 0.00 C ATOM 668 CG LEU A 67 4.528 2.120 -7.418 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.744 1.000 -8.418 1.00 0.00 C ATOM 670 CD2 LEU A 67 4.937 1.668 -6.026 1.00 0.00 C ATOM 0 H LEU A 67 3.279 3.996 -6.575 1.00 0.00 H new ATOM 0 HA LEU A 67 6.037 4.304 -6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.899 3.741 -8.771 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.343 3.088 -8.024 1.00 0.00 H new ATOM 0 HG LEU A 67 3.468 2.372 -7.403 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.181 0.120 -8.106 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.401 1.320 -9.402 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.805 0.754 -8.465 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.371 0.778 -5.752 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.002 1.438 -6.017 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.731 2.464 -5.310 1.00 0.00 H new ATOM 682 N ASP A 68 4.918 6.181 -8.529 1.00 0.00 N ATOM 683 CA ASP A 68 5.168 7.414 -9.263 1.00 0.00 C ATOM 684 C ASP A 68 3.949 8.338 -9.205 1.00 0.00 C ATOM 685 O ASP A 68 2.839 7.927 -9.544 1.00 0.00 O ATOM 686 CB ASP A 68 5.512 7.097 -10.718 1.00 0.00 C ATOM 687 CG ASP A 68 6.267 8.225 -11.394 1.00 0.00 C ATOM 688 OD1 ASP A 68 7.377 8.559 -10.928 1.00 0.00 O ATOM 689 OD2 ASP A 68 5.750 8.773 -12.390 1.00 0.00 O ATOM 0 H ASP A 68 4.134 5.631 -8.882 1.00 0.00 H new ATOM 0 HA ASP A 68 6.011 7.925 -8.798 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.112 6.188 -10.757 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.594 6.896 -11.270 1.00 0.00 H new ATOM 694 N PRO A 69 4.132 9.603 -8.774 1.00 0.00 N ATOM 695 CA PRO A 69 5.434 10.138 -8.361 1.00 0.00 C ATOM 696 C PRO A 69 5.813 9.711 -6.943 1.00 0.00 C ATOM 697 O PRO A 69 4.969 9.694 -6.047 1.00 0.00 O ATOM 698 CB PRO A 69 5.217 11.648 -8.422 1.00 0.00 C ATOM 699 CG PRO A 69 3.771 11.828 -8.110 1.00 0.00 C ATOM 700 CD PRO A 69 3.064 10.615 -8.661 1.00 0.00 C ATOM 0 HA PRO A 69 6.247 9.779 -8.992 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.847 12.169 -7.701 1.00 0.00 H new ATOM 0 HB3 PRO A 69 5.463 12.045 -9.407 1.00 0.00 H new ATOM 0 HG2 PRO A 69 3.613 11.915 -7.035 1.00 0.00 H new ATOM 0 HG3 PRO A 69 3.386 12.741 -8.563 1.00 0.00 H new ATOM 0 HD2 PRO A 69 2.266 10.282 -7.997 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.607 10.824 -9.628 1.00 0.00 H new ATOM 708 N PRO A 70 7.092 9.360 -6.718 1.00 0.00 N ATOM 709 CA PRO A 70 7.571 8.934 -5.400 1.00 0.00 C ATOM 710 C PRO A 70 7.755 10.108 -4.443 1.00 0.00 C ATOM 711 O PRO A 70 8.301 11.146 -4.817 1.00 0.00 O ATOM 712 CB PRO A 70 8.917 8.284 -5.714 1.00 0.00 C ATOM 713 CG PRO A 70 9.400 8.996 -6.930 1.00 0.00 C ATOM 714 CD PRO A 70 8.171 9.349 -7.726 1.00 0.00 C ATOM 0 HA PRO A 70 6.865 8.270 -4.901 1.00 0.00 H new ATOM 0 HB2 PRO A 70 9.615 8.396 -4.885 1.00 0.00 H new ATOM 0 HB3 PRO A 70 8.809 7.215 -5.897 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.960 9.892 -6.660 1.00 0.00 H new ATOM 0 HG3 PRO A 70 10.071 8.363 -7.511 1.00 0.00 H new ATOM 0 HD2 PRO A 70 8.274 10.319 -8.213 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.978 8.617 -8.511 1.00 0.00 H new ATOM 722 N GLY A 71 7.296 9.937 -3.206 1.00 0.00 N ATOM 723 CA GLY A 71 7.419 10.989 -2.219 1.00 0.00 C ATOM 724 C GLY A 71 7.687 10.454 -0.825 1.00 0.00 C ATOM 725 O GLY A 71 8.814 10.081 -0.502 1.00 0.00 O ATOM 0 H GLY A 71 6.841 9.087 -2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 71 8.228 11.660 -2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.503 11.580 -2.207 1.00 0.00 H new ATOM 729 N GLY A 72 6.647 10.420 0.002 1.00 0.00 N ATOM 730 CA GLY A 72 6.793 9.928 1.359 1.00 0.00 C ATOM 731 C GLY A 72 5.484 9.936 2.122 1.00 0.00 C ATOM 732 O GLY A 72 4.415 9.776 1.534 1.00 0.00 O ATOM 0 H GLY A 72 5.705 10.725 -0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 72 7.189 8.913 1.334 1.00 0.00 H new ATOM 0 HA3 GLY A 72 7.522 10.541 1.888 1.00 0.00 H new ATOM 736 N GLN A 73 5.565 10.121 3.435 1.00 0.00 N ATOM 737 CA GLN A 73 4.375 10.149 4.278 1.00 0.00 C ATOM 738 C GLN A 73 3.473 8.955 3.981 1.00 0.00 C ATOM 739 O GLN A 73 2.383 9.099 3.427 1.00 0.00 O ATOM 740 CB GLN A 73 3.615 11.452 4.066 1.00 0.00 C ATOM 741 CG GLN A 73 3.351 12.221 5.350 1.00 0.00 C ATOM 742 CD GLN A 73 2.957 13.663 5.095 1.00 0.00 C ATOM 743 OE1 GLN A 73 1.835 14.074 5.391 1.00 0.00 O ATOM 744 NE2 GLN A 73 3.881 14.440 4.542 1.00 0.00 N ATOM 0 H GLN A 73 6.442 10.254 3.939 1.00 0.00 H new ATOM 0 HA GLN A 73 4.689 10.088 5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 73 4.181 12.086 3.383 1.00 0.00 H new ATOM 0 HB3 GLN A 73 2.663 11.233 3.582 1.00 0.00 H new ATOM 0 HG2 GLN A 73 2.558 11.725 5.910 1.00 0.00 H new ATOM 0 HG3 GLN A 73 4.245 12.197 5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 73 4.798 14.058 4.313 1.00 0.00 H new ATOM 0 HE22 GLN A 73 3.673 15.419 4.346 1.00 0.00 H new ATOM 753 N PHE A 74 3.948 7.779 4.352 1.00 0.00 N ATOM 754 CA PHE A 74 3.206 6.541 4.130 1.00 0.00 C ATOM 755 C PHE A 74 1.806 6.624 4.729 1.00 0.00 C ATOM 756 O PHE A 74 1.522 7.492 5.554 1.00 0.00 O ATOM 757 CB PHE A 74 3.962 5.356 4.734 1.00 0.00 C ATOM 758 CG PHE A 74 5.018 4.791 3.828 1.00 0.00 C ATOM 759 CD1 PHE A 74 6.191 5.489 3.588 1.00 0.00 C ATOM 760 CD2 PHE A 74 4.838 3.560 3.217 1.00 0.00 C ATOM 761 CE1 PHE A 74 7.165 4.971 2.756 1.00 0.00 C ATOM 762 CE2 PHE A 74 5.809 3.037 2.383 1.00 0.00 C ATOM 763 CZ PHE A 74 6.973 3.743 2.153 1.00 0.00 C ATOM 0 H PHE A 74 4.850 7.651 4.812 1.00 0.00 H new ATOM 0 HA PHE A 74 3.110 6.395 3.054 1.00 0.00 H new ATOM 0 HB2 PHE A 74 4.427 5.671 5.668 1.00 0.00 H new ATOM 0 HB3 PHE A 74 3.249 4.569 4.982 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.346 6.449 4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 74 3.930 3.003 3.394 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.075 5.525 2.577 1.00 0.00 H new ATOM 0 HE2 PHE A 74 5.657 2.077 1.912 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.733 3.336 1.502 1.00 0.00 H new ATOM 773 N TYR A 75 0.933 5.715 4.305 1.00 0.00 N ATOM 774 CA TYR A 75 -0.439 5.685 4.794 1.00 0.00 C ATOM 775 C TYR A 75 -0.954 4.251 4.875 1.00 0.00 C ATOM 776 O TYR A 75 -0.846 3.487 3.915 1.00 0.00 O ATOM 777 CB TYR A 75 -1.345 6.515 3.879 1.00 0.00 C ATOM 778 CG TYR A 75 -1.891 7.762 4.536 1.00 0.00 C ATOM 779 CD1 TYR A 75 -2.687 7.681 5.672 1.00 0.00 C ATOM 780 CD2 TYR A 75 -1.613 9.021 4.019 1.00 0.00 C ATOM 781 CE1 TYR A 75 -3.190 8.818 6.273 1.00 0.00 C ATOM 782 CE2 TYR A 75 -2.112 10.164 4.615 1.00 0.00 C ATOM 783 CZ TYR A 75 -2.900 10.057 5.742 1.00 0.00 C ATOM 784 OH TYR A 75 -3.399 11.192 6.339 1.00 0.00 O ATOM 0 H TYR A 75 1.153 4.989 3.623 1.00 0.00 H new ATOM 0 HA TYR A 75 -0.454 6.115 5.796 1.00 0.00 H new ATOM 0 HB2 TYR A 75 -0.785 6.799 2.988 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -2.178 5.895 3.547 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.916 6.713 6.092 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -0.997 9.108 3.136 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -3.808 8.737 7.155 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -1.886 11.135 4.201 1.00 0.00 H new ATOM 0 HH TYR A 75 -3.100 11.982 5.841 1.00 0.00 H new ATOM 794 N ASN A 76 -1.515 3.892 6.024 1.00 0.00 N ATOM 795 CA ASN A 76 -2.049 2.550 6.228 1.00 0.00 C ATOM 796 C ASN A 76 -3.124 2.232 5.194 1.00 0.00 C ATOM 797 O ASN A 76 -3.995 3.056 4.918 1.00 0.00 O ATOM 798 CB ASN A 76 -2.627 2.416 7.638 1.00 0.00 C ATOM 799 CG ASN A 76 -2.631 0.980 8.127 1.00 0.00 C ATOM 800 OD1 ASN A 76 -2.447 0.046 7.347 1.00 0.00 O ATOM 801 ND2 ASN A 76 -2.844 0.799 9.425 1.00 0.00 N ATOM 0 H ASN A 76 -1.612 4.511 6.829 1.00 0.00 H new ATOM 0 HA ASN A 76 -1.232 1.839 6.110 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -2.045 3.030 8.326 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.646 2.803 7.649 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -2.860 -0.144 9.813 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -2.992 1.603 10.035 1.00 0.00 H new ATOM 808 N SER A 77 -3.056 1.032 4.624 1.00 0.00 N ATOM 809 CA SER A 77 -4.026 0.605 3.620 1.00 0.00 C ATOM 810 C SER A 77 -5.454 0.775 4.130 1.00 0.00 C ATOM 811 O SER A 77 -6.382 0.982 3.349 1.00 0.00 O ATOM 812 CB SER A 77 -3.780 -0.854 3.233 1.00 0.00 C ATOM 813 OG SER A 77 -4.163 -1.730 4.279 1.00 0.00 O ATOM 0 H SER A 77 -2.340 0.339 4.840 1.00 0.00 H new ATOM 0 HA SER A 77 -3.899 1.235 2.739 1.00 0.00 H new ATOM 0 HB2 SER A 77 -4.341 -1.094 2.330 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.725 -0.999 3.001 1.00 0.00 H new ATOM 0 HG SER A 77 -3.998 -2.657 4.007 1.00 0.00 H new ATOM 819 N LYS A 78 -5.621 0.689 5.446 1.00 0.00 N ATOM 820 CA LYS A 78 -6.935 0.837 6.061 1.00 0.00 C ATOM 821 C LYS A 78 -7.315 2.311 6.212 1.00 0.00 C ATOM 822 O LYS A 78 -8.404 2.630 6.690 1.00 0.00 O ATOM 823 CB LYS A 78 -6.959 0.147 7.427 1.00 0.00 C ATOM 824 CG LYS A 78 -8.162 -0.762 7.628 1.00 0.00 C ATOM 825 CD LYS A 78 -7.744 -2.154 8.078 1.00 0.00 C ATOM 826 CE LYS A 78 -7.658 -3.119 6.905 1.00 0.00 C ATOM 827 NZ LYS A 78 -6.271 -3.620 6.699 1.00 0.00 N ATOM 0 H LYS A 78 -4.863 0.518 6.107 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.667 0.364 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -6.047 -0.439 7.545 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.953 0.907 8.209 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.829 -0.324 8.370 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -8.724 -0.834 6.697 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -6.777 -2.100 8.578 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -8.460 -2.531 8.809 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -8.327 -3.962 7.079 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -8.002 -2.621 5.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -6.298 -4.635 6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -5.828 -3.103 5.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -5.716 -3.473 7.566 1.00 0.00 H new ATOM 841 N ARG A 79 -6.417 3.207 5.806 1.00 0.00 N ATOM 842 CA ARG A 79 -6.673 4.640 5.903 1.00 0.00 C ATOM 843 C ARG A 79 -6.618 5.313 4.531 1.00 0.00 C ATOM 844 O ARG A 79 -6.723 6.535 4.429 1.00 0.00 O ATOM 845 CB ARG A 79 -5.661 5.296 6.846 1.00 0.00 C ATOM 846 CG ARG A 79 -6.175 5.463 8.267 1.00 0.00 C ATOM 847 CD ARG A 79 -5.044 5.399 9.280 1.00 0.00 C ATOM 848 NE ARG A 79 -5.520 5.026 10.610 1.00 0.00 N ATOM 849 CZ ARG A 79 -6.229 5.832 11.397 1.00 0.00 C ATOM 850 NH1 ARG A 79 -6.547 7.056 10.991 1.00 0.00 N ATOM 851 NH2 ARG A 79 -6.622 5.415 12.592 1.00 0.00 N ATOM 0 H ARG A 79 -5.509 2.966 5.408 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.678 4.771 6.304 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.752 4.695 6.865 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.388 6.274 6.450 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.692 6.418 8.358 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.905 4.683 8.485 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -4.299 4.677 8.946 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -4.548 6.368 9.331 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.296 4.093 10.956 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.248 7.382 10.072 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -7.091 7.670 11.598 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -6.381 4.476 12.909 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -7.165 6.033 13.195 1.00 0.00 H new ATOM 865 N ILE A 80 -6.457 4.515 3.479 1.00 0.00 N ATOM 866 CA ILE A 80 -6.395 5.046 2.124 1.00 0.00 C ATOM 867 C ILE A 80 -7.710 4.812 1.385 1.00 0.00 C ATOM 868 O ILE A 80 -8.434 3.858 1.672 1.00 0.00 O ATOM 869 CB ILE A 80 -5.242 4.409 1.326 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.909 4.672 2.030 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.213 4.948 -0.099 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.706 4.197 1.247 1.00 0.00 C ATOM 0 H ILE A 80 -6.367 3.501 3.540 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.216 6.118 2.207 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.404 3.332 1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.811 5.741 2.217 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.917 4.178 3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.391 4.486 -0.646 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.155 4.716 -0.595 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.071 6.029 -0.076 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.797 4.417 1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.780 3.122 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.672 4.709 0.286 1.00 0.00 H new ATOM 884 N ASP A 81 -8.012 5.690 0.435 1.00 0.00 N ATOM 885 CA ASP A 81 -9.239 5.580 -0.345 1.00 0.00 C ATOM 886 C ASP A 81 -8.971 4.919 -1.693 1.00 0.00 C ATOM 887 O ASP A 81 -8.251 5.464 -2.531 1.00 0.00 O ATOM 888 CB ASP A 81 -9.859 6.963 -0.557 1.00 0.00 C ATOM 889 CG ASP A 81 -11.330 6.888 -0.918 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.678 6.108 -1.830 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.133 7.609 -0.290 1.00 0.00 O ATOM 0 H ASP A 81 -7.424 6.486 0.187 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.938 4.956 0.212 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.740 7.554 0.351 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.319 7.483 -1.349 1.00 0.00 H new ATOM 896 N PHE A 82 -9.556 3.743 -1.897 1.00 0.00 N ATOM 897 CA PHE A 82 -9.382 3.009 -3.144 1.00 0.00 C ATOM 898 C PHE A 82 -10.569 3.235 -4.076 1.00 0.00 C ATOM 899 O PHE A 82 -10.921 2.363 -4.871 1.00 0.00 O ATOM 900 CB PHE A 82 -9.217 1.514 -2.864 1.00 0.00 C ATOM 901 CG PHE A 82 -7.970 1.177 -2.096 1.00 0.00 C ATOM 902 CD1 PHE A 82 -7.956 1.237 -0.711 1.00 0.00 C ATOM 903 CD2 PHE A 82 -6.813 0.796 -2.758 1.00 0.00 C ATOM 904 CE1 PHE A 82 -6.813 0.925 -0.001 1.00 0.00 C ATOM 905 CE2 PHE A 82 -5.667 0.481 -2.053 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.666 0.546 -0.673 1.00 0.00 C ATOM 0 H PHE A 82 -10.155 3.278 -1.214 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.481 3.380 -3.632 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.084 1.160 -2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -9.206 0.975 -3.811 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -8.850 1.531 -0.181 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -6.807 0.745 -3.837 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -6.815 0.977 1.078 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -4.773 0.184 -2.581 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.771 0.301 -0.120 1.00 0.00 H new ATOM 916 N ASP A 83 -11.181 4.411 -3.973 1.00 0.00 N ATOM 917 CA ASP A 83 -12.328 4.753 -4.807 1.00 0.00 C ATOM 918 C ASP A 83 -12.183 6.159 -5.380 1.00 0.00 C ATOM 919 O ASP A 83 -13.175 6.839 -5.643 1.00 0.00 O ATOM 920 CB ASP A 83 -13.623 4.647 -3.997 1.00 0.00 C ATOM 921 CG ASP A 83 -14.654 3.761 -4.669 1.00 0.00 C ATOM 922 OD1 ASP A 83 -15.073 4.090 -5.799 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.042 2.739 -4.065 1.00 0.00 O ATOM 0 H ASP A 83 -10.902 5.143 -3.320 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.369 4.046 -5.636 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.398 4.251 -3.007 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -14.042 5.643 -3.854 1.00 0.00 H new ATOM 928 N LEU A 84 -10.940 6.588 -5.575 1.00 0.00 N ATOM 929 CA LEU A 84 -10.663 7.908 -6.119 1.00 0.00 C ATOM 930 C LEU A 84 -9.398 7.888 -6.969 1.00 0.00 C ATOM 931 O LEU A 84 -8.681 8.885 -7.059 1.00 0.00 O ATOM 932 CB LEU A 84 -10.518 8.934 -4.991 1.00 0.00 C ATOM 933 CG LEU A 84 -11.458 8.729 -3.801 1.00 0.00 C ATOM 934 CD1 LEU A 84 -10.973 9.519 -2.596 1.00 0.00 C ATOM 935 CD2 LEU A 84 -12.878 9.133 -4.169 1.00 0.00 C ATOM 0 H LEU A 84 -10.108 6.037 -5.363 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.503 8.195 -6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.490 8.911 -4.630 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -10.689 9.929 -5.402 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.458 7.671 -3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.654 9.361 -1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -9.974 9.183 -2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -10.943 10.580 -2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.533 8.981 -3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -12.894 10.184 -4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.225 8.524 -5.003 1.00 0.00 H new ATOM 947 N TYR A 85 -9.130 6.745 -7.592 1.00 0.00 N ATOM 948 CA TYR A 85 -7.952 6.590 -8.435 1.00 0.00 C ATOM 949 C TYR A 85 -8.290 5.814 -9.703 1.00 0.00 C ATOM 950 O TYR A 85 -7.997 6.259 -10.812 1.00 0.00 O ATOM 951 CB TYR A 85 -6.843 5.874 -7.664 1.00 0.00 C ATOM 952 CG TYR A 85 -6.309 6.668 -6.493 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.533 7.802 -6.694 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.583 6.283 -5.186 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.044 8.531 -5.626 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.098 7.007 -4.113 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.329 8.129 -4.339 1.00 0.00 C ATOM 958 OH TYR A 85 -4.845 8.852 -3.273 1.00 0.00 O ATOM 0 H TYR A 85 -9.714 5.912 -7.528 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.605 7.583 -8.721 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.223 4.919 -7.301 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.022 5.653 -8.346 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.308 8.120 -7.701 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.184 5.404 -5.006 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -4.442 9.411 -5.799 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.320 6.696 -3.103 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.137 8.436 -2.435 1.00 0.00 H new ATOM 968 N THR A 86 -8.910 4.650 -9.530 1.00 0.00 N ATOM 969 CA THR A 86 -9.289 3.810 -10.660 1.00 0.00 C ATOM 970 C THR A 86 -10.806 3.763 -10.818 1.00 0.00 C ATOM 971 O THR A 86 -11.495 3.482 -9.815 1.00 0.00 O ATOM 972 CB THR A 86 -8.740 2.394 -10.478 1.00 0.00 C ATOM 973 OG1 THR A 86 -9.254 1.525 -11.471 1.00 0.00 O ATOM 974 CG2 THR A 86 -9.069 1.795 -9.127 1.00 0.00 C ATOM 975 OXT THR A 86 -11.291 4.008 -11.942 1.00 0.00 O ATOM 0 H THR A 86 -9.160 4.268 -8.618 1.00 0.00 H new ATOM 0 HA THR A 86 -8.860 4.245 -11.563 1.00 0.00 H new ATOM 0 HB THR A 86 -7.657 2.490 -10.561 1.00 0.00 H new ATOM 0 HG1 THR A 86 -8.890 0.625 -11.338 1.00 0.00 H new ATOM 0 HG21 THR A 86 -8.651 0.790 -9.063 1.00 0.00 H new ATOM 0 HG22 THR A 86 -8.642 2.417 -8.340 1.00 0.00 H new ATOM 0 HG23 THR A 86 -10.151 1.746 -9.004 1.00 0.00 H new TER 983 THR A 86