USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 519 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 34 CYS SG : rot -86:sc= 0.948 USER MOD Set 1.2: A 37 CYS SG : rot -80:sc= -5.7! USER MOD Set 1.3: A 39 GLN : amide:sc= -2.04 K(o=-10,f=-16!) USER MOD Set 1.4: A 54 CYS SG : rot 152:sc= 0.662 USER MOD Set 1.5: A 56 HIS : no HD1:sc= -0.0658 K(o=-10,f=-11) USER MOD Set 1.6: A 58 HIS : no HE2:sc= -4.11 K(o=-10,f=-16!) USER MOD Set 2.1: A 52 TYR OH : rot 30:sc= 0.885 USER MOD Set 2.2: A 63 LYS NZ :NH3+ -179:sc= -1.03! (180deg=-2.13!) USER MOD Set 3.1: A 14 GLN : amide:sc= -0.0972 K(o=-0.097,f=-0.65) USER MOD Set 3.2: A 30 MET CE :methyl -136:sc= 0 (180deg=-2.26!) USER MOD Set 4.1: A 16 ASN : amide:sc= 2.14 K(o=2.1,f=-5.4!) USER MOD Set 4.2: A 18 HIS : no HD1:sc= 0 X(o=2.1,f=2.1) USER MOD Set 5.1: A 5 CYS SG : rot -129:sc= -0.102 USER MOD Set 5.2: A 8 CYS SG : rot 53:sc= 0.0123 USER MOD Set 5.3: A 10 HIS : no HD1:sc= -0.151 K(o=1.2,f=0.57) USER MOD Set 5.4: A 21 CYS SG : rot -50:sc= 1.27 USER MOD Set 5.5: A 24 CYS SG : rot -153:sc= 0.15 USER MOD Single : A 4 HIS : no HD1:sc= -1.15 K(o=-1.1,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.12 K(o=-0.12,f=-2.7!) USER MOD Single : A 9 GLN : amide:sc= -0.169 K(o=-0.17,f=-1) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= -0.202 (180deg=-0.379) USER MOD Single : A 38 HIS : no HE2:sc= 1.19 K(o=1.2,f=-3.9!) USER MOD Single : A 42 GLN : amide:sc= -1.16 K(o=-1.2,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 62 SER OG : rot 180:sc=-0.00527 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 62.785 -3.638 10.824 1.00 0.00 N ATOM 34 CA LEU A 3 63.610 -2.746 10.020 1.00 0.00 C ATOM 35 C LEU A 3 64.094 -1.555 10.834 1.00 0.00 C ATOM 36 O LEU A 3 63.472 -1.170 11.827 1.00 0.00 O ATOM 37 CB LEU A 3 62.840 -2.243 8.789 1.00 0.00 C ATOM 38 CG LEU A 3 62.461 -3.305 7.746 1.00 0.00 C ATOM 39 CD1 LEU A 3 61.269 -4.132 8.209 1.00 0.00 C ATOM 40 CD2 LEU A 3 62.163 -2.646 6.409 1.00 0.00 C ATOM 0 HA LEU A 3 64.475 -3.321 9.690 1.00 0.00 H new ATOM 0 HB2 LEU A 3 61.926 -1.757 9.131 1.00 0.00 H new ATOM 0 HB3 LEU A 3 63.442 -1.479 8.297 1.00 0.00 H new ATOM 0 HG LEU A 3 63.309 -3.979 7.626 1.00 0.00 H new ATOM 0 HD11 LEU A 3 61.025 -4.875 7.450 1.00 0.00 H new ATOM 0 HD12 LEU A 3 61.517 -4.636 9.143 1.00 0.00 H new ATOM 0 HD13 LEU A 3 60.411 -3.478 8.366 1.00 0.00 H new ATOM 0 HD21 LEU A 3 61.896 -3.410 5.679 1.00 0.00 H new ATOM 0 HD22 LEU A 3 61.334 -1.948 6.524 1.00 0.00 H new ATOM 0 HD23 LEU A 3 63.046 -2.107 6.064 1.00 0.00 H new ATOM 52 N HIS A 4 65.209 -0.978 10.406 1.00 0.00 N ATOM 53 CA HIS A 4 65.764 0.205 11.048 1.00 0.00 C ATOM 54 C HIS A 4 66.027 1.287 10.017 1.00 0.00 C ATOM 55 O HIS A 4 66.117 1.010 8.821 1.00 0.00 O ATOM 56 CB HIS A 4 67.065 -0.118 11.792 1.00 0.00 C ATOM 57 CG HIS A 4 66.874 -0.972 13.005 1.00 0.00 C ATOM 58 ND1 HIS A 4 67.846 -1.804 13.501 1.00 0.00 N ATOM 59 CD2 HIS A 4 65.808 -1.115 13.821 1.00 0.00 C ATOM 60 CE1 HIS A 4 67.384 -2.425 14.568 1.00 0.00 C ATOM 61 NE2 HIS A 4 66.145 -2.027 14.787 1.00 0.00 N ATOM 0 H HIS A 4 65.751 -1.314 9.610 1.00 0.00 H new ATOM 0 HA HIS A 4 65.032 0.559 11.774 1.00 0.00 H new ATOM 0 HB2 HIS A 4 67.747 -0.623 11.108 1.00 0.00 H new ATOM 0 HB3 HIS A 4 67.544 0.815 12.089 1.00 0.00 H new ATOM 0 HD2 HIS A 4 64.861 -0.603 13.729 1.00 0.00 H new ATOM 0 HE1 HIS A 4 67.929 -3.141 15.165 1.00 0.00 H new ATOM 0 HE2 HIS A 4 65.541 -2.344 15.546 1.00 0.00 H new ATOM 70 N CYS A 5 66.141 2.521 10.483 1.00 0.00 N ATOM 71 CA CYS A 5 66.424 3.647 9.606 1.00 0.00 C ATOM 72 C CYS A 5 67.880 3.627 9.174 1.00 0.00 C ATOM 73 O CYS A 5 68.764 3.482 10.011 1.00 0.00 O ATOM 74 CB CYS A 5 66.151 4.957 10.333 1.00 0.00 C ATOM 75 SG CYS A 5 64.802 4.887 11.536 1.00 0.00 S ATOM 0 H CYS A 5 66.041 2.769 11.467 1.00 0.00 H new ATOM 0 HA CYS A 5 65.780 3.566 8.730 1.00 0.00 H new ATOM 0 HB2 CYS A 5 67.061 5.269 10.846 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.922 5.726 9.595 1.00 0.00 H new ATOM 0 HG CYS A 5 63.974 5.865 11.317 1.00 0.00 H new ATOM 80 N PRO A 6 68.144 3.790 7.869 1.00 0.00 N ATOM 81 CA PRO A 6 69.509 3.765 7.325 1.00 0.00 C ATOM 82 C PRO A 6 70.425 4.797 7.988 1.00 0.00 C ATOM 83 O PRO A 6 71.528 4.468 8.433 1.00 0.00 O ATOM 84 CB PRO A 6 69.311 4.093 5.841 1.00 0.00 C ATOM 85 CG PRO A 6 67.896 3.733 5.551 1.00 0.00 C ATOM 86 CD PRO A 6 67.135 3.997 6.817 1.00 0.00 C ATOM 0 HA PRO A 6 69.996 2.806 7.500 1.00 0.00 H new ATOM 0 HB2 PRO A 6 69.498 5.148 5.642 1.00 0.00 H new ATOM 0 HB3 PRO A 6 69.999 3.524 5.216 1.00 0.00 H new ATOM 0 HG2 PRO A 6 67.503 4.329 4.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 67.812 2.687 5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 6 66.732 5.009 6.840 1.00 0.00 H new ATOM 0 HD3 PRO A 6 66.292 3.315 6.929 1.00 0.00 H new ATOM 94 N GLN A 7 69.960 6.040 8.061 1.00 0.00 N ATOM 95 CA GLN A 7 70.747 7.113 8.658 1.00 0.00 C ATOM 96 C GLN A 7 70.360 7.328 10.124 1.00 0.00 C ATOM 97 O GLN A 7 71.183 7.149 11.021 1.00 0.00 O ATOM 98 CB GLN A 7 70.575 8.410 7.861 1.00 0.00 C ATOM 99 CG GLN A 7 71.415 9.565 8.388 1.00 0.00 C ATOM 100 CD GLN A 7 70.573 10.709 8.915 1.00 0.00 C ATOM 101 OE1 GLN A 7 69.441 10.511 9.362 1.00 0.00 O ATOM 102 NE2 GLN A 7 71.123 11.910 8.891 1.00 0.00 N ATOM 0 H GLN A 7 69.045 6.329 7.715 1.00 0.00 H new ATOM 0 HA GLN A 7 71.797 6.821 8.626 1.00 0.00 H new ATOM 0 HB2 GLN A 7 70.840 8.225 6.820 1.00 0.00 H new ATOM 0 HB3 GLN A 7 69.524 8.699 7.876 1.00 0.00 H new ATOM 0 HG2 GLN A 7 72.066 9.202 9.184 1.00 0.00 H new ATOM 0 HG3 GLN A 7 72.061 9.932 7.591 1.00 0.00 H new ATOM 0 HE21 GLN A 7 72.062 12.033 8.513 1.00 0.00 H new ATOM 0 HE22 GLN A 7 70.608 12.714 9.251 1.00 0.00 H new ATOM 111 N CYS A 8 69.103 7.693 10.365 1.00 0.00 N ATOM 112 CA CYS A 8 68.628 7.960 11.721 1.00 0.00 C ATOM 113 C CYS A 8 68.274 6.652 12.415 1.00 0.00 C ATOM 114 O CYS A 8 67.111 6.418 12.777 1.00 0.00 O ATOM 115 CB CYS A 8 67.417 8.907 11.702 1.00 0.00 C ATOM 116 SG CYS A 8 65.944 8.236 10.879 1.00 0.00 S ATOM 0 H CYS A 8 68.395 7.811 9.640 1.00 0.00 H new ATOM 0 HA CYS A 8 69.427 8.450 12.278 1.00 0.00 H new ATOM 0 HB2 CYS A 8 67.158 9.164 12.729 1.00 0.00 H new ATOM 0 HB3 CYS A 8 67.705 9.833 11.204 1.00 0.00 H new ATOM 0 HG CYS A 8 65.658 7.072 11.383 1.00 0.00 H new ATOM 121 N GLN A 9 69.291 5.800 12.544 1.00 0.00 N ATOM 122 CA GLN A 9 69.174 4.467 13.140 1.00 0.00 C ATOM 123 C GLN A 9 68.203 4.425 14.312 1.00 0.00 C ATOM 124 O GLN A 9 68.430 5.036 15.358 1.00 0.00 O ATOM 125 CB GLN A 9 70.545 3.959 13.587 1.00 0.00 C ATOM 126 CG GLN A 9 71.382 3.371 12.463 1.00 0.00 C ATOM 127 CD GLN A 9 70.783 2.098 11.891 1.00 0.00 C ATOM 128 OE1 GLN A 9 70.084 1.359 12.587 1.00 0.00 O ATOM 129 NE2 GLN A 9 71.064 1.823 10.626 1.00 0.00 N ATOM 0 H GLN A 9 70.237 6.020 12.232 1.00 0.00 H new ATOM 0 HA GLN A 9 68.773 3.815 12.364 1.00 0.00 H new ATOM 0 HB2 GLN A 9 71.095 4.782 14.044 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.407 3.201 14.358 1.00 0.00 H new ATOM 0 HG2 GLN A 9 71.484 4.109 11.667 1.00 0.00 H new ATOM 0 HG3 GLN A 9 72.385 3.161 12.834 1.00 0.00 H new ATOM 0 HE21 GLN A 9 71.646 2.460 10.083 1.00 0.00 H new ATOM 0 HE22 GLN A 9 70.698 0.974 10.195 1.00 0.00 H new ATOM 138 N HIS A 10 67.118 3.698 14.091 1.00 0.00 N ATOM 139 CA HIS A 10 66.059 3.486 15.069 1.00 0.00 C ATOM 140 C HIS A 10 65.042 2.537 14.461 1.00 0.00 C ATOM 141 O HIS A 10 65.200 2.129 13.309 1.00 0.00 O ATOM 142 CB HIS A 10 65.373 4.797 15.470 1.00 0.00 C ATOM 143 CG HIS A 10 65.804 5.324 16.807 1.00 0.00 C ATOM 144 ND1 HIS A 10 66.275 6.606 17.000 1.00 0.00 N ATOM 145 CD2 HIS A 10 65.810 4.737 18.026 1.00 0.00 C ATOM 146 CE1 HIS A 10 66.547 6.780 18.280 1.00 0.00 C ATOM 147 NE2 HIS A 10 66.275 5.663 18.922 1.00 0.00 N ATOM 0 H HIS A 10 66.944 3.226 13.203 1.00 0.00 H new ATOM 0 HA HIS A 10 66.496 3.066 15.975 1.00 0.00 H new ATOM 0 HB2 HIS A 10 65.579 5.551 14.710 1.00 0.00 H new ATOM 0 HB3 HIS A 10 64.294 4.642 15.482 1.00 0.00 H new ATOM 0 HD2 HIS A 10 65.505 3.726 18.251 1.00 0.00 H new ATOM 0 HE1 HIS A 10 66.929 7.687 18.726 1.00 0.00 H new ATOM 0 HE2 HIS A 10 66.392 5.512 19.924 1.00 0.00 H new ATOM 156 N VAL A 11 64.013 2.190 15.215 1.00 0.00 N ATOM 157 CA VAL A 11 62.992 1.268 14.735 1.00 0.00 C ATOM 158 C VAL A 11 62.149 1.889 13.614 1.00 0.00 C ATOM 159 O VAL A 11 61.728 3.048 13.695 1.00 0.00 O ATOM 160 CB VAL A 11 62.079 0.793 15.894 1.00 0.00 C ATOM 161 CG1 VAL A 11 61.435 1.972 16.608 1.00 0.00 C ATOM 162 CG2 VAL A 11 61.019 -0.179 15.392 1.00 0.00 C ATOM 0 H VAL A 11 63.860 2.532 16.164 1.00 0.00 H new ATOM 0 HA VAL A 11 63.511 0.402 14.325 1.00 0.00 H new ATOM 0 HB VAL A 11 62.707 0.268 16.614 1.00 0.00 H new ATOM 0 HG11 VAL A 11 60.801 1.606 17.415 1.00 0.00 H new ATOM 0 HG12 VAL A 11 62.212 2.616 17.020 1.00 0.00 H new ATOM 0 HG13 VAL A 11 60.830 2.540 15.901 1.00 0.00 H new ATOM 0 HG21 VAL A 11 60.392 -0.496 16.226 1.00 0.00 H new ATOM 0 HG22 VAL A 11 60.401 0.313 14.640 1.00 0.00 H new ATOM 0 HG23 VAL A 11 61.504 -1.050 14.950 1.00 0.00 H new ATOM 172 N LEU A 12 61.953 1.119 12.550 1.00 0.00 N ATOM 173 CA LEU A 12 61.074 1.512 11.459 1.00 0.00 C ATOM 174 C LEU A 12 59.940 0.507 11.307 1.00 0.00 C ATOM 175 O LEU A 12 60.088 -0.522 10.641 1.00 0.00 O ATOM 176 CB LEU A 12 61.847 1.626 10.141 1.00 0.00 C ATOM 177 CG LEU A 12 62.298 3.038 9.765 1.00 0.00 C ATOM 178 CD1 LEU A 12 63.093 3.014 8.469 1.00 0.00 C ATOM 179 CD2 LEU A 12 61.093 3.956 9.628 1.00 0.00 C ATOM 0 H LEU A 12 62.397 0.210 12.421 1.00 0.00 H new ATOM 0 HA LEU A 12 60.658 2.490 11.699 1.00 0.00 H new ATOM 0 HB2 LEU A 12 62.727 0.985 10.199 1.00 0.00 H new ATOM 0 HB3 LEU A 12 61.221 1.237 9.338 1.00 0.00 H new ATOM 0 HG LEU A 12 62.941 3.420 10.558 1.00 0.00 H new ATOM 0 HD11 LEU A 12 63.406 4.027 8.216 1.00 0.00 H new ATOM 0 HD12 LEU A 12 63.973 2.382 8.593 1.00 0.00 H new ATOM 0 HD13 LEU A 12 62.471 2.616 7.668 1.00 0.00 H new ATOM 0 HD21 LEU A 12 61.428 4.958 9.360 1.00 0.00 H new ATOM 0 HD22 LEU A 12 60.431 3.574 8.850 1.00 0.00 H new ATOM 0 HD23 LEU A 12 60.555 3.994 10.575 1.00 0.00 H new ATOM 191 N ASP A 13 58.819 0.796 11.944 1.00 0.00 N ATOM 192 CA ASP A 13 57.660 -0.077 11.875 1.00 0.00 C ATOM 193 C ASP A 13 56.656 0.438 10.852 1.00 0.00 C ATOM 194 O ASP A 13 56.482 1.648 10.675 1.00 0.00 O ATOM 195 CB ASP A 13 57.002 -0.230 13.253 1.00 0.00 C ATOM 196 CG ASP A 13 56.712 1.096 13.924 1.00 0.00 C ATOM 197 OD1 ASP A 13 55.614 1.646 13.717 1.00 0.00 O ATOM 198 OD2 ASP A 13 57.581 1.581 14.677 1.00 0.00 O ATOM 0 H ASP A 13 58.686 1.630 12.516 1.00 0.00 H new ATOM 0 HA ASP A 13 58.000 -1.062 11.554 1.00 0.00 H new ATOM 0 HB2 ASP A 13 56.071 -0.787 13.145 1.00 0.00 H new ATOM 0 HB3 ASP A 13 57.654 -0.821 13.896 1.00 0.00 H new ATOM 203 N GLN A 14 56.012 -0.494 10.171 1.00 0.00 N ATOM 204 CA GLN A 14 55.090 -0.169 9.095 1.00 0.00 C ATOM 205 C GLN A 14 53.674 -0.589 9.459 1.00 0.00 C ATOM 206 O GLN A 14 53.438 -1.743 9.824 1.00 0.00 O ATOM 207 CB GLN A 14 55.536 -0.869 7.811 1.00 0.00 C ATOM 208 CG GLN A 14 56.850 -0.340 7.257 1.00 0.00 C ATOM 209 CD GLN A 14 57.637 -1.396 6.510 1.00 0.00 C ATOM 210 OE1 GLN A 14 57.450 -1.605 5.314 1.00 0.00 O ATOM 211 NE2 GLN A 14 58.545 -2.055 7.211 1.00 0.00 N ATOM 0 H GLN A 14 56.112 -1.494 10.347 1.00 0.00 H new ATOM 0 HA GLN A 14 55.096 0.910 8.938 1.00 0.00 H new ATOM 0 HB2 GLN A 14 55.636 -1.937 8.005 1.00 0.00 H new ATOM 0 HB3 GLN A 14 54.759 -0.754 7.055 1.00 0.00 H new ATOM 0 HG2 GLN A 14 56.647 0.497 6.588 1.00 0.00 H new ATOM 0 HG3 GLN A 14 57.456 0.047 8.077 1.00 0.00 H new ATOM 0 HE21 GLN A 14 58.670 -1.852 8.203 1.00 0.00 H new ATOM 0 HE22 GLN A 14 59.120 -2.766 6.760 1.00 0.00 H new ATOM 220 N ASP A 15 52.743 0.347 9.371 1.00 0.00 N ATOM 221 CA ASP A 15 51.346 0.069 9.684 1.00 0.00 C ATOM 222 C ASP A 15 50.502 0.091 8.420 1.00 0.00 C ATOM 223 O ASP A 15 49.845 -0.891 8.074 1.00 0.00 O ATOM 224 CB ASP A 15 50.806 1.098 10.681 1.00 0.00 C ATOM 225 CG ASP A 15 49.330 0.903 10.972 1.00 0.00 C ATOM 226 OD1 ASP A 15 48.998 0.123 11.891 1.00 0.00 O ATOM 227 OD2 ASP A 15 48.492 1.526 10.288 1.00 0.00 O ATOM 0 H ASP A 15 52.927 1.309 9.085 1.00 0.00 H new ATOM 0 HA ASP A 15 51.289 -0.924 10.131 1.00 0.00 H new ATOM 0 HB2 ASP A 15 51.369 1.028 11.612 1.00 0.00 H new ATOM 0 HB3 ASP A 15 50.966 2.101 10.286 1.00 0.00 H new ATOM 232 N ASN A 16 50.533 1.223 7.739 1.00 0.00 N ATOM 233 CA ASN A 16 49.772 1.418 6.514 1.00 0.00 C ATOM 234 C ASN A 16 50.672 2.046 5.460 1.00 0.00 C ATOM 235 O ASN A 16 51.885 1.843 5.485 1.00 0.00 O ATOM 236 CB ASN A 16 48.546 2.304 6.789 1.00 0.00 C ATOM 237 CG ASN A 16 48.897 3.664 7.376 1.00 0.00 C ATOM 238 OD1 ASN A 16 49.105 4.636 6.646 1.00 0.00 O ATOM 239 ND2 ASN A 16 48.965 3.743 8.695 1.00 0.00 N ATOM 0 H ASN A 16 51.086 2.034 8.018 1.00 0.00 H new ATOM 0 HA ASN A 16 49.415 0.456 6.145 1.00 0.00 H new ATOM 0 HB2 ASN A 16 47.997 2.450 5.859 1.00 0.00 H new ATOM 0 HB3 ASN A 16 47.878 1.783 7.475 1.00 0.00 H new ATOM 0 HD21 ASN A 16 49.196 4.630 9.142 1.00 0.00 H new ATOM 0 HD22 ASN A 16 48.786 2.916 9.265 1.00 0.00 H new ATOM 246 N GLY A 17 50.085 2.807 4.538 1.00 0.00 N ATOM 247 CA GLY A 17 50.874 3.515 3.542 1.00 0.00 C ATOM 248 C GLY A 17 51.862 4.472 4.185 1.00 0.00 C ATOM 249 O GLY A 17 52.852 4.870 3.573 1.00 0.00 O ATOM 0 H GLY A 17 49.077 2.946 4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 17 51.413 2.795 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.210 4.069 2.878 1.00 0.00 H new ATOM 253 N HIS A 18 51.578 4.848 5.423 1.00 0.00 N ATOM 254 CA HIS A 18 52.486 5.660 6.210 1.00 0.00 C ATOM 255 C HIS A 18 53.295 4.779 7.153 1.00 0.00 C ATOM 256 O HIS A 18 52.738 4.131 8.046 1.00 0.00 O ATOM 257 CB HIS A 18 51.715 6.699 7.028 1.00 0.00 C ATOM 258 CG HIS A 18 51.067 7.767 6.205 1.00 0.00 C ATOM 259 ND1 HIS A 18 49.733 7.752 5.860 1.00 0.00 N ATOM 260 CD2 HIS A 18 51.577 8.905 5.681 1.00 0.00 C ATOM 261 CE1 HIS A 18 49.452 8.834 5.157 1.00 0.00 C ATOM 262 NE2 HIS A 18 50.554 9.550 5.035 1.00 0.00 N ATOM 0 H HIS A 18 50.715 4.599 5.906 1.00 0.00 H new ATOM 0 HA HIS A 18 53.158 6.176 5.524 1.00 0.00 H new ATOM 0 HB2 HIS A 18 50.948 6.190 7.612 1.00 0.00 H new ATOM 0 HB3 HIS A 18 52.398 7.166 7.738 1.00 0.00 H new ATOM 0 HD2 HIS A 18 52.600 9.243 5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 18 48.485 9.090 4.751 1.00 0.00 H new ATOM 0 HE2 HIS A 18 50.632 10.439 4.541 1.00 0.00 H new ATOM 271 N ALA A 19 54.597 4.740 6.944 1.00 0.00 N ATOM 272 CA ALA A 19 55.489 4.043 7.849 1.00 0.00 C ATOM 273 C ALA A 19 55.990 5.019 8.899 1.00 0.00 C ATOM 274 O ALA A 19 56.416 6.129 8.570 1.00 0.00 O ATOM 275 CB ALA A 19 56.650 3.416 7.091 1.00 0.00 C ATOM 0 H ALA A 19 55.061 5.185 6.152 1.00 0.00 H new ATOM 0 HA ALA A 19 54.947 3.234 8.339 1.00 0.00 H new ATOM 0 HB1 ALA A 19 57.305 2.899 7.792 1.00 0.00 H new ATOM 0 HB2 ALA A 19 56.266 2.704 6.361 1.00 0.00 H new ATOM 0 HB3 ALA A 19 57.212 4.196 6.577 1.00 0.00 H new ATOM 281 N ARG A 20 55.938 4.625 10.153 1.00 0.00 N ATOM 282 CA ARG A 20 56.284 5.537 11.226 1.00 0.00 C ATOM 283 C ARG A 20 57.758 5.419 11.562 1.00 0.00 C ATOM 284 O ARG A 20 58.227 4.361 11.981 1.00 0.00 O ATOM 285 CB ARG A 20 55.446 5.279 12.486 1.00 0.00 C ATOM 286 CG ARG A 20 53.946 5.446 12.291 1.00 0.00 C ATOM 287 CD ARG A 20 53.287 4.145 11.856 1.00 0.00 C ATOM 288 NE ARG A 20 53.560 3.066 12.804 1.00 0.00 N ATOM 289 CZ ARG A 20 52.644 2.484 13.574 1.00 0.00 C ATOM 290 NH1 ARG A 20 51.365 2.831 13.496 1.00 0.00 N ATOM 291 NH2 ARG A 20 53.025 1.539 14.420 1.00 0.00 N ATOM 0 H ARG A 20 55.663 3.690 10.455 1.00 0.00 H new ATOM 0 HA ARG A 20 56.068 6.547 10.877 1.00 0.00 H new ATOM 0 HB2 ARG A 20 55.643 4.266 12.837 1.00 0.00 H new ATOM 0 HB3 ARG A 20 55.775 5.959 13.272 1.00 0.00 H new ATOM 0 HG2 ARG A 20 53.494 5.790 13.221 1.00 0.00 H new ATOM 0 HG3 ARG A 20 53.760 6.216 11.543 1.00 0.00 H new ATOM 0 HD2 ARG A 20 52.210 4.292 11.770 1.00 0.00 H new ATOM 0 HD3 ARG A 20 53.651 3.864 10.868 1.00 0.00 H new ATOM 0 HE ARG A 20 54.522 2.736 12.881 1.00 0.00 H new ATOM 0 HH11 ARG A 20 51.072 3.554 12.839 1.00 0.00 H new ATOM 0 HH12 ARG A 20 50.675 2.375 14.093 1.00 0.00 H new ATOM 0 HH21 ARG A 20 54.007 1.268 14.474 1.00 0.00 H new ATOM 0 HH22 ARG A 20 52.337 1.082 15.018 1.00 0.00 H new ATOM 305 N CYS A 21 58.494 6.498 11.353 1.00 0.00 N ATOM 306 CA CYS A 21 59.877 6.541 11.771 1.00 0.00 C ATOM 307 C CYS A 21 59.891 6.822 13.270 1.00 0.00 C ATOM 308 O CYS A 21 59.936 7.976 13.710 1.00 0.00 O ATOM 309 CB CYS A 21 60.625 7.622 10.982 1.00 0.00 C ATOM 310 SG CYS A 21 62.429 7.518 11.061 1.00 0.00 S ATOM 0 H CYS A 21 58.157 7.347 10.900 1.00 0.00 H new ATOM 0 HA CYS A 21 60.383 5.596 11.574 1.00 0.00 H new ATOM 0 HB2 CYS A 21 60.319 7.565 9.938 1.00 0.00 H new ATOM 0 HB3 CYS A 21 60.316 8.600 11.352 1.00 0.00 H new ATOM 0 HG CYS A 21 62.804 7.423 12.302 1.00 0.00 H new ATOM 315 N ARG A 22 59.859 5.752 14.049 1.00 0.00 N ATOM 316 CA ARG A 22 59.569 5.850 15.469 1.00 0.00 C ATOM 317 C ARG A 22 60.820 6.194 16.263 1.00 0.00 C ATOM 318 O ARG A 22 61.935 5.824 15.877 1.00 0.00 O ATOM 319 CB ARG A 22 58.924 4.547 15.954 1.00 0.00 C ATOM 320 CG ARG A 22 58.486 4.576 17.408 1.00 0.00 C ATOM 321 CD ARG A 22 57.372 3.577 17.680 1.00 0.00 C ATOM 322 NE ARG A 22 57.698 2.229 17.216 1.00 0.00 N ATOM 323 CZ ARG A 22 57.867 1.181 18.018 1.00 0.00 C ATOM 324 NH1 ARG A 22 57.776 1.323 19.338 1.00 0.00 N ATOM 325 NH2 ARG A 22 58.126 -0.013 17.494 1.00 0.00 N ATOM 0 H ARG A 22 60.031 4.802 13.719 1.00 0.00 H new ATOM 0 HA ARG A 22 58.862 6.663 15.633 1.00 0.00 H new ATOM 0 HB2 ARG A 22 58.058 4.328 15.329 1.00 0.00 H new ATOM 0 HB3 ARG A 22 59.632 3.730 15.815 1.00 0.00 H new ATOM 0 HG2 ARG A 22 59.339 4.354 18.049 1.00 0.00 H new ATOM 0 HG3 ARG A 22 58.146 5.579 17.666 1.00 0.00 H new ATOM 0 HD2 ARG A 22 57.168 3.549 18.750 1.00 0.00 H new ATOM 0 HD3 ARG A 22 56.459 3.915 17.190 1.00 0.00 H new ATOM 0 HE ARG A 22 57.803 2.083 16.212 1.00 0.00 H new ATOM 0 HH11 ARG A 22 57.576 2.239 19.740 1.00 0.00 H new ATOM 0 HH12 ARG A 22 57.906 0.516 19.948 1.00 0.00 H new ATOM 0 HH21 ARG A 22 58.194 -0.122 16.482 1.00 0.00 H new ATOM 0 HH22 ARG A 22 58.257 -0.820 18.104 1.00 0.00 H new ATOM 339 N SER A 23 60.617 6.959 17.340 1.00 0.00 N ATOM 340 CA SER A 23 61.695 7.448 18.204 1.00 0.00 C ATOM 341 C SER A 23 62.495 8.554 17.508 1.00 0.00 C ATOM 342 O SER A 23 63.289 9.252 18.136 1.00 0.00 O ATOM 343 CB SER A 23 62.615 6.301 18.643 1.00 0.00 C ATOM 344 OG SER A 23 61.882 5.278 19.303 1.00 0.00 O ATOM 0 H SER A 23 59.689 7.259 17.639 1.00 0.00 H new ATOM 0 HA SER A 23 61.239 7.872 19.099 1.00 0.00 H new ATOM 0 HB2 SER A 23 63.122 5.885 17.773 1.00 0.00 H new ATOM 0 HB3 SER A 23 63.388 6.686 19.309 1.00 0.00 H new ATOM 0 HG SER A 23 62.492 4.559 19.570 1.00 0.00 H new ATOM 350 N CYS A 24 62.290 8.696 16.204 1.00 0.00 N ATOM 351 CA CYS A 24 62.920 9.762 15.441 1.00 0.00 C ATOM 352 C CYS A 24 61.995 10.977 15.338 1.00 0.00 C ATOM 353 O CYS A 24 62.450 12.103 15.130 1.00 0.00 O ATOM 354 CB CYS A 24 63.294 9.253 14.048 1.00 0.00 C ATOM 355 SG CYS A 24 64.341 7.772 14.064 1.00 0.00 S ATOM 0 H CYS A 24 61.690 8.083 15.653 1.00 0.00 H new ATOM 0 HA CYS A 24 63.827 10.073 15.960 1.00 0.00 H new ATOM 0 HB2 CYS A 24 62.381 9.035 13.494 1.00 0.00 H new ATOM 0 HB3 CYS A 24 63.812 10.046 13.509 1.00 0.00 H new ATOM 0 HG CYS A 24 65.055 7.734 12.978 1.00 0.00 H new ATOM 360 N GLY A 25 60.693 10.731 15.462 1.00 0.00 N ATOM 361 CA GLY A 25 59.718 11.811 15.427 1.00 0.00 C ATOM 362 C GLY A 25 59.190 12.079 14.029 1.00 0.00 C ATOM 363 O GLY A 25 58.218 12.818 13.853 1.00 0.00 O ATOM 0 H GLY A 25 60.294 9.801 15.586 1.00 0.00 H new ATOM 0 HA2 GLY A 25 58.884 11.564 16.084 1.00 0.00 H new ATOM 0 HA3 GLY A 25 60.175 12.720 15.819 1.00 0.00 H new ATOM 367 N GLU A 26 59.824 11.469 13.039 1.00 0.00 N ATOM 368 CA GLU A 26 59.456 11.670 11.643 1.00 0.00 C ATOM 369 C GLU A 26 58.564 10.535 11.151 1.00 0.00 C ATOM 370 O GLU A 26 58.305 9.575 11.879 1.00 0.00 O ATOM 371 CB GLU A 26 60.715 11.752 10.773 1.00 0.00 C ATOM 372 CG GLU A 26 61.657 12.886 11.151 1.00 0.00 C ATOM 373 CD GLU A 26 61.043 14.255 10.942 1.00 0.00 C ATOM 374 OE1 GLU A 26 61.114 14.777 9.809 1.00 0.00 O ATOM 375 OE2 GLU A 26 60.480 14.815 11.906 1.00 0.00 O ATOM 0 H GLU A 26 60.603 10.825 13.177 1.00 0.00 H new ATOM 0 HA GLU A 26 58.903 12.606 11.567 1.00 0.00 H new ATOM 0 HB2 GLU A 26 61.254 10.807 10.843 1.00 0.00 H new ATOM 0 HB3 GLU A 26 60.417 11.873 9.732 1.00 0.00 H new ATOM 0 HG2 GLU A 26 61.946 12.779 12.196 1.00 0.00 H new ATOM 0 HG3 GLU A 26 62.569 12.808 10.558 1.00 0.00 H new ATOM 382 N PHE A 27 58.090 10.650 9.921 1.00 0.00 N ATOM 383 CA PHE A 27 57.314 9.590 9.297 1.00 0.00 C ATOM 384 C PHE A 27 57.713 9.469 7.832 1.00 0.00 C ATOM 385 O PHE A 27 58.156 10.443 7.224 1.00 0.00 O ATOM 386 CB PHE A 27 55.807 9.863 9.421 1.00 0.00 C ATOM 387 CG PHE A 27 55.307 10.961 8.525 1.00 0.00 C ATOM 388 CD1 PHE A 27 55.482 12.293 8.867 1.00 0.00 C ATOM 389 CD2 PHE A 27 54.667 10.657 7.333 1.00 0.00 C ATOM 390 CE1 PHE A 27 55.027 13.299 8.038 1.00 0.00 C ATOM 391 CE2 PHE A 27 54.210 11.660 6.503 1.00 0.00 C ATOM 392 CZ PHE A 27 54.393 12.981 6.853 1.00 0.00 C ATOM 0 H PHE A 27 58.230 11.471 9.332 1.00 0.00 H new ATOM 0 HA PHE A 27 57.524 8.651 9.810 1.00 0.00 H new ATOM 0 HB2 PHE A 27 55.263 8.947 9.193 1.00 0.00 H new ATOM 0 HB3 PHE A 27 55.579 10.120 10.455 1.00 0.00 H new ATOM 0 HD1 PHE A 27 55.979 12.546 9.792 1.00 0.00 H new ATOM 0 HD2 PHE A 27 54.525 9.624 7.051 1.00 0.00 H new ATOM 0 HE1 PHE A 27 55.167 14.333 8.316 1.00 0.00 H new ATOM 0 HE2 PHE A 27 53.709 11.410 5.579 1.00 0.00 H new ATOM 0 HZ PHE A 27 54.041 13.767 6.201 1.00 0.00 H new ATOM 402 N ILE A 28 57.568 8.280 7.275 1.00 0.00 N ATOM 403 CA ILE A 28 57.919 8.044 5.885 1.00 0.00 C ATOM 404 C ILE A 28 56.758 7.385 5.155 1.00 0.00 C ATOM 405 O ILE A 28 56.356 6.272 5.491 1.00 0.00 O ATOM 406 CB ILE A 28 59.169 7.143 5.756 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.348 7.735 6.539 1.00 0.00 C ATOM 408 CG2 ILE A 28 59.543 6.966 4.290 1.00 0.00 C ATOM 409 CD1 ILE A 28 61.583 6.856 6.539 1.00 0.00 C ATOM 0 H ILE A 28 57.209 7.461 7.765 1.00 0.00 H new ATOM 0 HA ILE A 28 58.142 9.013 5.438 1.00 0.00 H new ATOM 0 HB ILE A 28 58.933 6.166 6.178 1.00 0.00 H new ATOM 0 HG12 ILE A 28 60.604 8.706 6.114 1.00 0.00 H new ATOM 0 HG13 ILE A 28 60.037 7.910 7.569 1.00 0.00 H new ATOM 0 HG21 ILE A 28 60.425 6.330 4.214 1.00 0.00 H new ATOM 0 HG22 ILE A 28 58.713 6.502 3.756 1.00 0.00 H new ATOM 0 HG23 ILE A 28 59.759 7.939 3.850 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.374 7.340 7.112 1.00 0.00 H new ATOM 0 HD12 ILE A 28 61.344 5.893 6.991 1.00 0.00 H new ATOM 0 HD13 ILE A 28 61.920 6.702 5.514 1.00 0.00 H new ATOM 421 N GLU A 29 56.203 8.072 4.174 1.00 0.00 N ATOM 422 CA GLU A 29 55.140 7.494 3.375 1.00 0.00 C ATOM 423 C GLU A 29 55.749 6.580 2.321 1.00 0.00 C ATOM 424 O GLU A 29 56.805 6.881 1.761 1.00 0.00 O ATOM 425 CB GLU A 29 54.284 8.579 2.719 1.00 0.00 C ATOM 426 CG GLU A 29 53.042 8.027 2.037 1.00 0.00 C ATOM 427 CD GLU A 29 52.211 9.095 1.365 1.00 0.00 C ATOM 428 OE1 GLU A 29 51.324 9.673 2.031 1.00 0.00 O ATOM 429 OE2 GLU A 29 52.432 9.352 0.164 1.00 0.00 O ATOM 0 H GLU A 29 56.468 9.022 3.913 1.00 0.00 H new ATOM 0 HA GLU A 29 54.485 6.915 4.026 1.00 0.00 H new ATOM 0 HB2 GLU A 29 53.984 9.304 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 29 54.886 9.115 1.985 1.00 0.00 H new ATOM 0 HG2 GLU A 29 53.341 7.287 1.295 1.00 0.00 H new ATOM 0 HG3 GLU A 29 52.429 7.509 2.775 1.00 0.00 H new ATOM 436 N MET A 30 55.104 5.459 2.072 1.00 0.00 N ATOM 437 CA MET A 30 55.628 4.485 1.133 1.00 0.00 C ATOM 438 C MET A 30 54.893 4.592 -0.197 1.00 0.00 C ATOM 439 O MET A 30 53.673 4.769 -0.232 1.00 0.00 O ATOM 440 CB MET A 30 55.501 3.073 1.709 1.00 0.00 C ATOM 441 CG MET A 30 55.909 2.981 3.173 1.00 0.00 C ATOM 442 SD MET A 30 55.959 1.289 3.791 1.00 0.00 S ATOM 443 CE MET A 30 57.524 0.735 3.122 1.00 0.00 C ATOM 0 H MET A 30 54.218 5.199 2.505 1.00 0.00 H new ATOM 0 HA MET A 30 56.684 4.692 0.961 1.00 0.00 H new ATOM 0 HB2 MET A 30 54.469 2.737 1.605 1.00 0.00 H new ATOM 0 HB3 MET A 30 56.119 2.392 1.123 1.00 0.00 H new ATOM 0 HG2 MET A 30 56.891 3.436 3.299 1.00 0.00 H new ATOM 0 HG3 MET A 30 55.210 3.561 3.776 1.00 0.00 H new ATOM 0 HE1 MET A 30 57.408 -0.266 2.706 1.00 0.00 H new ATOM 0 HE2 MET A 30 57.847 1.419 2.337 1.00 0.00 H new ATOM 0 HE3 MET A 30 58.272 0.714 3.915 1.00 0.00 H new ATOM 453 N LYS A 31 55.641 4.513 -1.285 1.00 0.00 N ATOM 454 CA LYS A 31 55.071 4.634 -2.618 1.00 0.00 C ATOM 455 C LYS A 31 54.779 3.246 -3.183 1.00 0.00 C ATOM 456 O LYS A 31 55.654 2.379 -3.190 1.00 0.00 O ATOM 457 CB LYS A 31 56.041 5.397 -3.521 1.00 0.00 C ATOM 458 CG LYS A 31 55.416 5.929 -4.798 1.00 0.00 C ATOM 459 CD LYS A 31 56.414 6.755 -5.595 1.00 0.00 C ATOM 460 CE LYS A 31 55.755 7.444 -6.781 1.00 0.00 C ATOM 461 NZ LYS A 31 55.260 6.477 -7.795 1.00 0.00 N ATOM 0 H LYS A 31 56.650 4.365 -1.271 1.00 0.00 H new ATOM 0 HA LYS A 31 54.134 5.188 -2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 31 56.461 6.232 -2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 31 56.870 4.739 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 31 55.060 5.097 -5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 31 54.547 6.540 -4.554 1.00 0.00 H new ATOM 0 HD2 LYS A 31 56.868 7.504 -4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 31 57.219 6.111 -5.950 1.00 0.00 H new ATOM 0 HE2 LYS A 31 54.923 8.053 -6.427 1.00 0.00 H new ATOM 0 HE3 LYS A 31 56.470 8.121 -7.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 54.688 6.979 -8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 56.069 6.020 -8.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 54.676 5.754 -7.329 1.00 0.00 H new ATOM 475 N ALA A 32 53.553 3.040 -3.648 1.00 0.00 N ATOM 476 CA ALA A 32 53.107 1.718 -4.080 1.00 0.00 C ATOM 477 C ALA A 32 53.349 1.488 -5.570 1.00 0.00 C ATOM 478 O ALA A 32 52.699 2.104 -6.420 1.00 0.00 O ATOM 479 CB ALA A 32 51.632 1.535 -3.752 1.00 0.00 C ATOM 0 H ALA A 32 52.848 3.772 -3.736 1.00 0.00 H new ATOM 0 HA ALA A 32 53.696 0.978 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.307 0.547 -4.077 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.484 1.630 -2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.047 2.297 -4.267 1.00 0.00 H new ATOM 485 N LEU A 33 54.281 0.594 -5.879 1.00 0.00 N ATOM 486 CA LEU A 33 54.589 0.242 -7.261 1.00 0.00 C ATOM 487 C LEU A 33 54.337 -1.244 -7.510 1.00 0.00 C ATOM 488 O LEU A 33 54.251 -2.037 -6.571 1.00 0.00 O ATOM 489 CB LEU A 33 56.053 0.564 -7.582 1.00 0.00 C ATOM 490 CG LEU A 33 56.464 2.027 -7.405 1.00 0.00 C ATOM 491 CD1 LEU A 33 57.955 2.193 -7.647 1.00 0.00 C ATOM 492 CD2 LEU A 33 55.673 2.917 -8.347 1.00 0.00 C ATOM 0 H LEU A 33 54.840 0.096 -5.186 1.00 0.00 H new ATOM 0 HA LEU A 33 53.937 0.829 -7.908 1.00 0.00 H new ATOM 0 HB2 LEU A 33 56.689 -0.052 -6.947 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.253 0.272 -8.613 1.00 0.00 H new ATOM 0 HG LEU A 33 56.245 2.326 -6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 33 58.230 3.240 -7.517 1.00 0.00 H new ATOM 0 HD12 LEU A 33 58.509 1.581 -6.936 1.00 0.00 H new ATOM 0 HD13 LEU A 33 58.196 1.878 -8.662 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.977 3.955 -8.209 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.864 2.617 -9.377 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.609 2.819 -8.132 1.00 0.00 H new ATOM 504 N CYS A 34 54.211 -1.612 -8.777 1.00 0.00 N ATOM 505 CA CYS A 34 54.107 -3.014 -9.165 1.00 0.00 C ATOM 506 C CYS A 34 55.466 -3.507 -9.653 1.00 0.00 C ATOM 507 O CYS A 34 55.948 -3.057 -10.687 1.00 0.00 O ATOM 508 CB CYS A 34 53.058 -3.188 -10.266 1.00 0.00 C ATOM 509 SG CYS A 34 52.840 -4.896 -10.846 1.00 0.00 S ATOM 0 H CYS A 34 54.178 -0.957 -9.558 1.00 0.00 H new ATOM 0 HA CYS A 34 53.798 -3.601 -8.300 1.00 0.00 H new ATOM 0 HB2 CYS A 34 52.101 -2.819 -9.898 1.00 0.00 H new ATOM 0 HB3 CYS A 34 53.335 -2.563 -11.115 1.00 0.00 H new ATOM 0 HG CYS A 34 53.707 -5.151 -11.780 1.00 0.00 H new ATOM 514 N PRO A 35 56.086 -4.453 -8.931 1.00 0.00 N ATOM 515 CA PRO A 35 57.471 -4.892 -9.190 1.00 0.00 C ATOM 516 C PRO A 35 57.722 -5.343 -10.629 1.00 0.00 C ATOM 517 O PRO A 35 58.837 -5.230 -11.138 1.00 0.00 O ATOM 518 CB PRO A 35 57.656 -6.077 -8.241 1.00 0.00 C ATOM 519 CG PRO A 35 56.657 -5.866 -7.160 1.00 0.00 C ATOM 520 CD PRO A 35 55.485 -5.178 -7.799 1.00 0.00 C ATOM 0 HA PRO A 35 58.168 -4.068 -9.035 1.00 0.00 H new ATOM 0 HB2 PRO A 35 57.487 -7.024 -8.755 1.00 0.00 H new ATOM 0 HB3 PRO A 35 58.669 -6.107 -7.841 1.00 0.00 H new ATOM 0 HG2 PRO A 35 56.357 -6.816 -6.717 1.00 0.00 H new ATOM 0 HG3 PRO A 35 57.075 -5.258 -6.357 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.734 -5.893 -8.134 1.00 0.00 H new ATOM 0 HD3 PRO A 35 54.991 -4.499 -7.104 1.00 0.00 H new ATOM 528 N ASP A 36 56.684 -5.842 -11.286 1.00 0.00 N ATOM 529 CA ASP A 36 56.835 -6.422 -12.617 1.00 0.00 C ATOM 530 C ASP A 36 56.986 -5.341 -13.691 1.00 0.00 C ATOM 531 O ASP A 36 57.522 -5.600 -14.767 1.00 0.00 O ATOM 532 CB ASP A 36 55.640 -7.332 -12.939 1.00 0.00 C ATOM 533 CG ASP A 36 54.554 -6.639 -13.744 1.00 0.00 C ATOM 534 OD1 ASP A 36 53.819 -5.784 -13.182 1.00 0.00 O ATOM 535 OD2 ASP A 36 54.420 -6.947 -14.938 1.00 0.00 O ATOM 0 H ASP A 36 55.731 -5.858 -10.922 1.00 0.00 H new ATOM 0 HA ASP A 36 57.748 -7.018 -12.618 1.00 0.00 H new ATOM 0 HB2 ASP A 36 55.994 -8.201 -13.493 1.00 0.00 H new ATOM 0 HB3 ASP A 36 55.212 -7.701 -12.007 1.00 0.00 H new ATOM 540 N CYS A 37 56.530 -4.128 -13.393 1.00 0.00 N ATOM 541 CA CYS A 37 56.550 -3.045 -14.378 1.00 0.00 C ATOM 542 C CYS A 37 57.096 -1.731 -13.808 1.00 0.00 C ATOM 543 O CYS A 37 57.445 -0.825 -14.562 1.00 0.00 O ATOM 544 CB CYS A 37 55.141 -2.835 -14.929 1.00 0.00 C ATOM 545 SG CYS A 37 53.833 -2.923 -13.673 1.00 0.00 S ATOM 0 H CYS A 37 56.144 -3.869 -12.485 1.00 0.00 H new ATOM 0 HA CYS A 37 57.228 -3.343 -15.178 1.00 0.00 H new ATOM 0 HB2 CYS A 37 55.095 -1.862 -15.418 1.00 0.00 H new ATOM 0 HB3 CYS A 37 54.946 -3.586 -15.694 1.00 0.00 H new ATOM 0 HG CYS A 37 53.562 -4.168 -13.416 1.00 0.00 H new ATOM 550 N HIS A 38 57.148 -1.637 -12.480 1.00 0.00 N ATOM 551 CA HIS A 38 57.639 -0.449 -11.767 1.00 0.00 C ATOM 552 C HIS A 38 56.674 0.731 -11.873 1.00 0.00 C ATOM 553 O HIS A 38 56.960 1.812 -11.360 1.00 0.00 O ATOM 554 CB HIS A 38 59.037 -0.031 -12.238 1.00 0.00 C ATOM 555 CG HIS A 38 60.113 -1.007 -11.871 1.00 0.00 C ATOM 556 ND1 HIS A 38 60.382 -1.386 -10.570 1.00 0.00 N ATOM 557 CD2 HIS A 38 60.996 -1.682 -12.645 1.00 0.00 C ATOM 558 CE1 HIS A 38 61.377 -2.251 -10.566 1.00 0.00 C ATOM 559 NE2 HIS A 38 61.767 -2.449 -11.809 1.00 0.00 N ATOM 0 H HIS A 38 56.848 -2.389 -11.859 1.00 0.00 H new ATOM 0 HA HIS A 38 57.704 -0.737 -10.718 1.00 0.00 H new ATOM 0 HB2 HIS A 38 59.024 0.092 -13.321 1.00 0.00 H new ATOM 0 HB3 HIS A 38 59.279 0.942 -11.810 1.00 0.00 H new ATOM 0 HD1 HIS A 38 59.889 -1.050 -9.743 1.00 0.00 H new ATOM 0 HD2 HIS A 38 61.078 -1.627 -13.720 1.00 0.00 H new ATOM 0 HE1 HIS A 38 61.802 -2.719 -9.690 1.00 0.00 H new ATOM 568 N GLN A 39 55.535 0.533 -12.529 1.00 0.00 N ATOM 569 CA GLN A 39 54.507 1.564 -12.568 1.00 0.00 C ATOM 570 C GLN A 39 53.766 1.610 -11.233 1.00 0.00 C ATOM 571 O GLN A 39 53.780 0.630 -10.476 1.00 0.00 O ATOM 572 CB GLN A 39 53.511 1.288 -13.692 1.00 0.00 C ATOM 573 CG GLN A 39 52.620 0.098 -13.405 1.00 0.00 C ATOM 574 CD GLN A 39 51.610 -0.172 -14.494 1.00 0.00 C ATOM 575 OE1 GLN A 39 51.241 -1.320 -14.720 1.00 0.00 O ATOM 576 NE2 GLN A 39 51.162 0.870 -15.178 1.00 0.00 N ATOM 0 H GLN A 39 55.303 -0.322 -13.035 1.00 0.00 H new ATOM 0 HA GLN A 39 54.990 2.524 -12.752 1.00 0.00 H new ATOM 0 HB2 GLN A 39 52.891 2.171 -13.848 1.00 0.00 H new ATOM 0 HB3 GLN A 39 54.056 1.113 -14.620 1.00 0.00 H new ATOM 0 HG2 GLN A 39 53.241 -0.787 -13.269 1.00 0.00 H new ATOM 0 HG3 GLN A 39 52.094 0.266 -12.465 1.00 0.00 H new ATOM 0 HE21 GLN A 39 51.496 1.808 -14.956 1.00 0.00 H new ATOM 0 HE22 GLN A 39 50.483 0.735 -15.927 1.00 0.00 H new ATOM 585 N PRO A 40 53.116 2.741 -10.923 1.00 0.00 N ATOM 586 CA PRO A 40 52.319 2.891 -9.702 1.00 0.00 C ATOM 587 C PRO A 40 51.086 1.991 -9.701 1.00 0.00 C ATOM 588 O PRO A 40 50.553 1.640 -10.756 1.00 0.00 O ATOM 589 CB PRO A 40 51.895 4.367 -9.717 1.00 0.00 C ATOM 590 CG PRO A 40 52.793 5.026 -10.706 1.00 0.00 C ATOM 591 CD PRO A 40 53.119 3.976 -11.722 1.00 0.00 C ATOM 0 HA PRO A 40 52.887 2.608 -8.816 1.00 0.00 H new ATOM 0 HB2 PRO A 40 50.849 4.472 -10.005 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.001 4.816 -8.730 1.00 0.00 H new ATOM 0 HG2 PRO A 40 52.302 5.881 -11.171 1.00 0.00 H new ATOM 0 HG3 PRO A 40 53.697 5.400 -10.225 1.00 0.00 H new ATOM 0 HD2 PRO A 40 52.379 3.943 -12.522 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.087 4.153 -12.191 1.00 0.00 H new ATOM 599 N LEU A 41 50.646 1.609 -8.513 1.00 0.00 N ATOM 600 CA LEU A 41 49.443 0.806 -8.365 1.00 0.00 C ATOM 601 C LEU A 41 48.231 1.694 -8.153 1.00 0.00 C ATOM 602 O LEU A 41 48.312 2.727 -7.485 1.00 0.00 O ATOM 603 CB LEU A 41 49.581 -0.162 -7.189 1.00 0.00 C ATOM 604 CG LEU A 41 50.536 -1.332 -7.421 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.666 -2.174 -6.165 1.00 0.00 C ATOM 606 CD2 LEU A 41 50.050 -2.186 -8.579 1.00 0.00 C ATOM 0 H LEU A 41 51.106 1.843 -7.633 1.00 0.00 H new ATOM 0 HA LEU A 41 49.308 0.233 -9.282 1.00 0.00 H new ATOM 0 HB2 LEU A 41 49.921 0.397 -6.317 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.595 -0.560 -6.949 1.00 0.00 H new ATOM 0 HG LEU A 41 51.518 -0.930 -7.669 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.350 -3.002 -6.351 1.00 0.00 H new ATOM 0 HD12 LEU A 41 51.053 -1.559 -5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.688 -2.567 -5.888 1.00 0.00 H new ATOM 0 HD21 LEU A 41 50.740 -3.016 -8.734 1.00 0.00 H new ATOM 0 HD22 LEU A 41 49.058 -2.576 -8.352 1.00 0.00 H new ATOM 0 HD23 LEU A 41 50.003 -1.580 -9.484 1.00 0.00 H new ATOM 618 N GLN A 42 47.111 1.297 -8.732 1.00 0.00 N ATOM 619 CA GLN A 42 45.867 2.010 -8.529 1.00 0.00 C ATOM 620 C GLN A 42 45.203 1.503 -7.256 1.00 0.00 C ATOM 621 O GLN A 42 44.692 0.384 -7.212 1.00 0.00 O ATOM 622 CB GLN A 42 44.946 1.836 -9.738 1.00 0.00 C ATOM 623 CG GLN A 42 43.679 2.670 -9.664 1.00 0.00 C ATOM 624 CD GLN A 42 42.893 2.641 -10.957 1.00 0.00 C ATOM 625 OE1 GLN A 42 43.099 3.474 -11.839 1.00 0.00 O ATOM 626 NE2 GLN A 42 41.990 1.682 -11.079 1.00 0.00 N ATOM 0 H GLN A 42 47.040 0.485 -9.345 1.00 0.00 H new ATOM 0 HA GLN A 42 46.070 3.076 -8.422 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.493 2.102 -10.642 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.674 0.784 -9.828 1.00 0.00 H new ATOM 0 HG2 GLN A 42 43.052 2.302 -8.852 1.00 0.00 H new ATOM 0 HG3 GLN A 42 43.939 3.701 -9.423 1.00 0.00 H new ATOM 0 HE21 GLN A 42 41.852 1.012 -10.322 1.00 0.00 H new ATOM 0 HE22 GLN A 42 41.432 1.612 -11.930 1.00 0.00 H new ATOM 635 N VAL A 43 45.253 2.319 -6.216 1.00 0.00 N ATOM 636 CA VAL A 43 44.739 1.936 -4.912 1.00 0.00 C ATOM 637 C VAL A 43 43.223 2.073 -4.868 1.00 0.00 C ATOM 638 O VAL A 43 42.687 3.181 -4.911 1.00 0.00 O ATOM 639 CB VAL A 43 45.368 2.790 -3.791 1.00 0.00 C ATOM 640 CG1 VAL A 43 44.855 2.359 -2.425 1.00 0.00 C ATOM 641 CG2 VAL A 43 46.887 2.705 -3.843 1.00 0.00 C ATOM 0 H VAL A 43 45.648 3.259 -6.251 1.00 0.00 H new ATOM 0 HA VAL A 43 45.008 0.893 -4.748 1.00 0.00 H new ATOM 0 HB VAL A 43 45.074 3.827 -3.951 1.00 0.00 H new ATOM 0 HG11 VAL A 43 45.314 2.976 -1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 43 43.772 2.478 -2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 43 45.111 1.314 -2.253 1.00 0.00 H new ATOM 0 HG21 VAL A 43 47.313 3.313 -3.045 1.00 0.00 H new ATOM 0 HG22 VAL A 43 47.198 1.668 -3.714 1.00 0.00 H new ATOM 0 HG23 VAL A 43 47.239 3.072 -4.807 1.00 0.00 H new ATOM 651 N LEU A 44 42.538 0.944 -4.804 1.00 0.00 N ATOM 652 CA LEU A 44 41.087 0.934 -4.757 1.00 0.00 C ATOM 653 C LEU A 44 40.603 0.950 -3.318 1.00 0.00 C ATOM 654 O LEU A 44 41.130 0.229 -2.468 1.00 0.00 O ATOM 655 CB LEU A 44 40.532 -0.305 -5.462 1.00 0.00 C ATOM 656 CG LEU A 44 41.079 -0.556 -6.866 1.00 0.00 C ATOM 657 CD1 LEU A 44 40.404 -1.760 -7.497 1.00 0.00 C ATOM 658 CD2 LEU A 44 40.893 0.674 -7.730 1.00 0.00 C ATOM 0 H LEU A 44 42.966 0.019 -4.783 1.00 0.00 H new ATOM 0 HA LEU A 44 40.729 1.827 -5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 44 40.743 -1.179 -4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.448 -0.213 -5.523 1.00 0.00 H new ATOM 0 HG LEU A 44 42.146 -0.767 -6.789 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.808 -1.921 -8.496 1.00 0.00 H new ATOM 0 HD12 LEU A 44 40.588 -2.643 -6.884 1.00 0.00 H new ATOM 0 HD13 LEU A 44 39.331 -1.582 -7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.287 0.481 -8.728 1.00 0.00 H new ATOM 0 HD22 LEU A 44 39.832 0.913 -7.799 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.426 1.515 -7.286 1.00 0.00 H new ATOM 670 N LYS A 45 39.606 1.771 -3.049 1.00 0.00 N ATOM 671 CA LYS A 45 39.015 1.839 -1.727 1.00 0.00 C ATOM 672 C LYS A 45 37.612 1.247 -1.765 1.00 0.00 C ATOM 673 O LYS A 45 36.655 1.902 -2.179 1.00 0.00 O ATOM 674 CB LYS A 45 38.986 3.287 -1.233 1.00 0.00 C ATOM 675 CG LYS A 45 38.515 3.438 0.201 1.00 0.00 C ATOM 676 CD LYS A 45 38.626 4.880 0.656 1.00 0.00 C ATOM 677 CE LYS A 45 38.117 5.067 2.074 1.00 0.00 C ATOM 678 NZ LYS A 45 38.260 6.475 2.520 1.00 0.00 N ATOM 0 H LYS A 45 39.187 2.403 -3.732 1.00 0.00 H new ATOM 0 HA LYS A 45 39.620 1.259 -1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 45 39.986 3.711 -1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 45 38.333 3.869 -1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 45 37.481 3.104 0.286 1.00 0.00 H new ATOM 0 HG3 LYS A 45 39.111 2.799 0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 45 39.666 5.200 0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 45 38.058 5.519 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 45 37.069 4.771 2.128 1.00 0.00 H new ATOM 0 HE3 LYS A 45 38.668 4.412 2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 37.903 6.569 3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 39.263 6.748 2.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 37.714 7.096 1.889 1.00 0.00 H new ATOM 692 N ALA A 46 37.508 -0.009 -1.363 1.00 0.00 N ATOM 693 CA ALA A 46 36.250 -0.732 -1.424 1.00 0.00 C ATOM 694 C ALA A 46 35.626 -0.848 -0.037 1.00 0.00 C ATOM 695 O ALA A 46 35.995 -0.114 0.881 1.00 0.00 O ATOM 696 CB ALA A 46 36.474 -2.107 -2.034 1.00 0.00 C ATOM 0 H ALA A 46 38.286 -0.552 -0.988 1.00 0.00 H new ATOM 0 HA ALA A 46 35.556 -0.178 -2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 46 35.527 -2.645 -2.077 1.00 0.00 H new ATOM 0 HB2 ALA A 46 36.875 -1.997 -3.042 1.00 0.00 H new ATOM 0 HB3 ALA A 46 37.181 -2.666 -1.421 1.00 0.00 H new ATOM 702 N CYS A 47 34.689 -1.777 0.113 1.00 0.00 N ATOM 703 CA CYS A 47 33.977 -1.953 1.370 1.00 0.00 C ATOM 704 C CYS A 47 34.886 -2.612 2.403 1.00 0.00 C ATOM 705 O CYS A 47 34.930 -3.838 2.518 1.00 0.00 O ATOM 706 CB CYS A 47 32.716 -2.793 1.150 1.00 0.00 C ATOM 707 SG CYS A 47 31.663 -2.964 2.610 1.00 0.00 S ATOM 0 H CYS A 47 34.405 -2.422 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 47 33.679 -0.974 1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 47 32.131 -2.344 0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 47 33.011 -3.786 0.812 1.00 0.00 H new ATOM 0 HG CYS A 47 30.626 -3.690 2.314 1.00 0.00 H new ATOM 713 N GLY A 48 35.647 -1.788 3.117 1.00 0.00 N ATOM 714 CA GLY A 48 36.545 -2.287 4.142 1.00 0.00 C ATOM 715 C GLY A 48 37.778 -2.952 3.558 1.00 0.00 C ATOM 716 O GLY A 48 38.566 -3.569 4.278 1.00 0.00 O ATOM 0 H GLY A 48 35.657 -0.775 3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 48 36.851 -1.462 4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 48 36.013 -3.002 4.770 1.00 0.00 H new ATOM 720 N ALA A 49 37.947 -2.824 2.251 1.00 0.00 N ATOM 721 CA ALA A 49 39.046 -3.471 1.558 1.00 0.00 C ATOM 722 C ALA A 49 39.842 -2.475 0.729 1.00 0.00 C ATOM 723 O ALA A 49 39.275 -1.596 0.078 1.00 0.00 O ATOM 724 CB ALA A 49 38.522 -4.589 0.673 1.00 0.00 C ATOM 0 H ALA A 49 37.334 -2.275 1.648 1.00 0.00 H new ATOM 0 HA ALA A 49 39.714 -3.892 2.309 1.00 0.00 H new ATOM 0 HB1 ALA A 49 39.356 -5.067 0.158 1.00 0.00 H new ATOM 0 HB2 ALA A 49 38.004 -5.326 1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 49 37.830 -4.177 -0.062 1.00 0.00 H new ATOM 730 N VAL A 50 41.157 -2.609 0.773 1.00 0.00 N ATOM 731 CA VAL A 50 42.040 -1.822 -0.071 1.00 0.00 C ATOM 732 C VAL A 50 42.625 -2.726 -1.145 1.00 0.00 C ATOM 733 O VAL A 50 43.404 -3.634 -0.841 1.00 0.00 O ATOM 734 CB VAL A 50 43.181 -1.172 0.742 1.00 0.00 C ATOM 735 CG1 VAL A 50 44.093 -0.353 -0.157 1.00 0.00 C ATOM 736 CG2 VAL A 50 42.617 -0.307 1.857 1.00 0.00 C ATOM 0 H VAL A 50 41.640 -3.262 1.390 1.00 0.00 H new ATOM 0 HA VAL A 50 41.460 -1.017 -0.522 1.00 0.00 H new ATOM 0 HB VAL A 50 43.774 -1.971 1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 50 44.888 0.094 0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 50 44.531 -1.000 -0.917 1.00 0.00 H new ATOM 0 HG13 VAL A 50 43.516 0.435 -0.640 1.00 0.00 H new ATOM 0 HG21 VAL A 50 43.436 0.142 2.419 1.00 0.00 H new ATOM 0 HG22 VAL A 50 41.996 0.480 1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 50 42.014 -0.922 2.525 1.00 0.00 H new ATOM 746 N ASP A 51 42.242 -2.493 -2.391 1.00 0.00 N ATOM 747 CA ASP A 51 42.599 -3.402 -3.469 1.00 0.00 C ATOM 748 C ASP A 51 43.622 -2.754 -4.391 1.00 0.00 C ATOM 749 O ASP A 51 43.394 -1.669 -4.920 1.00 0.00 O ATOM 750 CB ASP A 51 41.338 -3.800 -4.241 1.00 0.00 C ATOM 751 CG ASP A 51 41.545 -4.987 -5.157 1.00 0.00 C ATOM 752 OD1 ASP A 51 42.374 -5.860 -4.832 1.00 0.00 O ATOM 753 OD2 ASP A 51 40.834 -5.076 -6.184 1.00 0.00 O ATOM 0 H ASP A 51 41.687 -1.687 -2.680 1.00 0.00 H new ATOM 0 HA ASP A 51 43.050 -4.301 -3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 51 40.544 -4.032 -3.531 1.00 0.00 H new ATOM 0 HB3 ASP A 51 40.999 -2.949 -4.832 1.00 0.00 H new ATOM 758 N TYR A 52 44.760 -3.403 -4.558 1.00 0.00 N ATOM 759 CA TYR A 52 45.826 -2.859 -5.384 1.00 0.00 C ATOM 760 C TYR A 52 45.703 -3.388 -6.802 1.00 0.00 C ATOM 761 O TYR A 52 46.038 -4.542 -7.081 1.00 0.00 O ATOM 762 CB TYR A 52 47.195 -3.207 -4.798 1.00 0.00 C ATOM 763 CG TYR A 52 47.369 -2.751 -3.369 1.00 0.00 C ATOM 764 CD1 TYR A 52 47.720 -1.441 -3.075 1.00 0.00 C ATOM 765 CD2 TYR A 52 47.175 -3.632 -2.313 1.00 0.00 C ATOM 766 CE1 TYR A 52 47.872 -1.022 -1.768 1.00 0.00 C ATOM 767 CE2 TYR A 52 47.326 -3.221 -1.005 1.00 0.00 C ATOM 768 CZ TYR A 52 47.673 -1.915 -0.739 1.00 0.00 C ATOM 769 OH TYR A 52 47.820 -1.500 0.563 1.00 0.00 O ATOM 0 H TYR A 52 44.971 -4.306 -4.134 1.00 0.00 H new ATOM 0 HA TYR A 52 45.733 -1.773 -5.404 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.339 -4.286 -4.847 1.00 0.00 H new ATOM 0 HB3 TYR A 52 47.972 -2.753 -5.414 1.00 0.00 H new ATOM 0 HD1 TYR A 52 47.877 -0.739 -3.880 1.00 0.00 H new ATOM 0 HD2 TYR A 52 46.901 -4.656 -2.519 1.00 0.00 H new ATOM 0 HE1 TYR A 52 48.146 0.001 -1.554 1.00 0.00 H new ATOM 0 HE2 TYR A 52 47.173 -3.919 -0.195 1.00 0.00 H new ATOM 0 HH TYR A 52 47.591 -0.550 0.631 1.00 0.00 H new ATOM 779 N PHE A 53 45.213 -2.545 -7.692 1.00 0.00 N ATOM 780 CA PHE A 53 44.937 -2.958 -9.053 1.00 0.00 C ATOM 781 C PHE A 53 45.981 -2.399 -10.009 1.00 0.00 C ATOM 782 O PHE A 53 46.109 -1.186 -10.169 1.00 0.00 O ATOM 783 CB PHE A 53 43.535 -2.496 -9.458 1.00 0.00 C ATOM 784 CG PHE A 53 43.104 -2.957 -10.821 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.210 -4.289 -11.184 1.00 0.00 C ATOM 786 CD2 PHE A 53 42.592 -2.056 -11.737 1.00 0.00 C ATOM 787 CE1 PHE A 53 42.812 -4.716 -12.434 1.00 0.00 C ATOM 788 CE2 PHE A 53 42.191 -2.474 -12.989 1.00 0.00 C ATOM 789 CZ PHE A 53 42.300 -3.807 -13.340 1.00 0.00 C ATOM 0 H PHE A 53 44.998 -1.568 -7.495 1.00 0.00 H new ATOM 0 HA PHE A 53 44.982 -4.046 -9.106 1.00 0.00 H new ATOM 0 HB2 PHE A 53 42.818 -2.858 -8.721 1.00 0.00 H new ATOM 0 HB3 PHE A 53 43.501 -1.407 -9.428 1.00 0.00 H new ATOM 0 HD1 PHE A 53 43.610 -5.003 -10.479 1.00 0.00 H new ATOM 0 HD2 PHE A 53 42.505 -1.013 -11.469 1.00 0.00 H new ATOM 0 HE1 PHE A 53 42.900 -5.758 -12.704 1.00 0.00 H new ATOM 0 HE2 PHE A 53 41.792 -1.760 -13.695 1.00 0.00 H new ATOM 0 HZ PHE A 53 41.986 -4.137 -14.319 1.00 0.00 H new ATOM 799 N CYS A 54 46.738 -3.292 -10.627 1.00 0.00 N ATOM 800 CA CYS A 54 47.704 -2.890 -11.631 1.00 0.00 C ATOM 801 C CYS A 54 47.045 -2.922 -13.002 1.00 0.00 C ATOM 802 O CYS A 54 47.040 -3.954 -13.684 1.00 0.00 O ATOM 803 CB CYS A 54 48.930 -3.814 -11.601 1.00 0.00 C ATOM 804 SG CYS A 54 50.266 -3.333 -12.733 1.00 0.00 S ATOM 0 H CYS A 54 46.701 -4.296 -10.450 1.00 0.00 H new ATOM 0 HA CYS A 54 48.043 -1.876 -11.418 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.324 -3.840 -10.585 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.611 -4.827 -11.846 1.00 0.00 H new ATOM 0 HG CYS A 54 51.404 -3.749 -12.263 1.00 0.00 H new ATOM 809 N GLN A 55 46.452 -1.797 -13.386 1.00 0.00 N ATOM 810 CA GLN A 55 45.758 -1.708 -14.657 1.00 0.00 C ATOM 811 C GLN A 55 46.765 -1.533 -15.783 1.00 0.00 C ATOM 812 O GLN A 55 47.200 -0.421 -16.088 1.00 0.00 O ATOM 813 CB GLN A 55 44.755 -0.557 -14.643 1.00 0.00 C ATOM 814 CG GLN A 55 43.778 -0.597 -15.805 1.00 0.00 C ATOM 815 CD GLN A 55 42.701 0.463 -15.702 1.00 0.00 C ATOM 816 OE1 GLN A 55 42.930 1.553 -15.177 1.00 0.00 O ATOM 817 NE2 GLN A 55 41.514 0.141 -16.185 1.00 0.00 N ATOM 0 H GLN A 55 46.440 -0.939 -12.835 1.00 0.00 H new ATOM 0 HA GLN A 55 45.205 -2.632 -14.823 1.00 0.00 H new ATOM 0 HB2 GLN A 55 44.197 -0.582 -13.707 1.00 0.00 H new ATOM 0 HB3 GLN A 55 45.297 0.388 -14.666 1.00 0.00 H new ATOM 0 HG2 GLN A 55 44.325 -0.464 -16.738 1.00 0.00 H new ATOM 0 HG3 GLN A 55 43.311 -1.581 -15.847 1.00 0.00 H new ATOM 0 HE21 GLN A 55 41.368 -0.774 -16.612 1.00 0.00 H new ATOM 0 HE22 GLN A 55 40.744 0.807 -16.131 1.00 0.00 H new ATOM 826 N HIS A 56 47.133 -2.655 -16.386 1.00 0.00 N ATOM 827 CA HIS A 56 48.159 -2.691 -17.420 1.00 0.00 C ATOM 828 C HIS A 56 48.279 -4.122 -17.930 1.00 0.00 C ATOM 829 O HIS A 56 49.317 -4.533 -18.447 1.00 0.00 O ATOM 830 CB HIS A 56 49.492 -2.216 -16.826 1.00 0.00 C ATOM 831 CG HIS A 56 50.536 -1.781 -17.818 1.00 0.00 C ATOM 832 ND1 HIS A 56 50.257 -1.384 -19.109 1.00 0.00 N ATOM 833 CD2 HIS A 56 51.884 -1.667 -17.681 1.00 0.00 C ATOM 834 CE1 HIS A 56 51.379 -1.046 -19.717 1.00 0.00 C ATOM 835 NE2 HIS A 56 52.376 -1.210 -18.873 1.00 0.00 N ATOM 0 H HIS A 56 46.729 -3.567 -16.172 1.00 0.00 H new ATOM 0 HA HIS A 56 47.895 -2.034 -18.248 1.00 0.00 H new ATOM 0 HB2 HIS A 56 49.291 -1.384 -16.151 1.00 0.00 H new ATOM 0 HB3 HIS A 56 49.907 -3.023 -16.222 1.00 0.00 H new ATOM 0 HD2 HIS A 56 52.459 -1.895 -16.796 1.00 0.00 H new ATOM 0 HE1 HIS A 56 51.465 -0.694 -20.735 1.00 0.00 H new ATOM 0 HE2 HIS A 56 53.359 -1.026 -19.075 1.00 0.00 H new ATOM 844 N GLY A 57 47.190 -4.874 -17.771 1.00 0.00 N ATOM 845 CA GLY A 57 47.178 -6.275 -18.145 1.00 0.00 C ATOM 846 C GLY A 57 48.031 -7.132 -17.230 1.00 0.00 C ATOM 847 O GLY A 57 48.789 -7.977 -17.698 1.00 0.00 O ATOM 0 H GLY A 57 46.310 -4.531 -17.386 1.00 0.00 H new ATOM 0 HA2 GLY A 57 46.152 -6.643 -18.128 1.00 0.00 H new ATOM 0 HA3 GLY A 57 47.536 -6.376 -19.169 1.00 0.00 H new ATOM 851 N HIS A 58 47.924 -6.913 -15.920 1.00 0.00 N ATOM 852 CA HIS A 58 48.705 -7.690 -14.956 1.00 0.00 C ATOM 853 C HIS A 58 47.792 -8.406 -13.967 1.00 0.00 C ATOM 854 O HIS A 58 47.723 -9.636 -13.955 1.00 0.00 O ATOM 855 CB HIS A 58 49.715 -6.803 -14.207 1.00 0.00 C ATOM 856 CG HIS A 58 50.807 -6.261 -15.085 1.00 0.00 C ATOM 857 ND1 HIS A 58 51.667 -5.239 -14.697 1.00 0.00 N ATOM 858 CD2 HIS A 58 51.150 -6.577 -16.357 1.00 0.00 C ATOM 859 CE1 HIS A 58 52.477 -4.964 -15.721 1.00 0.00 C ATOM 860 NE2 HIS A 58 52.183 -5.758 -16.723 1.00 0.00 N ATOM 0 H HIS A 58 47.311 -6.212 -15.504 1.00 0.00 H new ATOM 0 HA HIS A 58 49.264 -8.439 -15.516 1.00 0.00 H new ATOM 0 HB2 HIS A 58 49.183 -5.970 -13.747 1.00 0.00 H new ATOM 0 HB3 HIS A 58 50.163 -7.380 -13.399 1.00 0.00 H new ATOM 0 HD1 HIS A 58 51.677 -4.779 -13.787 1.00 0.00 H new ATOM 0 HD2 HIS A 58 50.691 -7.338 -16.971 1.00 0.00 H new ATOM 0 HE1 HIS A 58 53.250 -4.210 -15.724 1.00 0.00 H new ATOM 868 N GLY A 59 47.088 -7.640 -13.144 1.00 0.00 N ATOM 869 CA GLY A 59 46.173 -8.232 -12.189 1.00 0.00 C ATOM 870 C GLY A 59 46.209 -7.535 -10.847 1.00 0.00 C ATOM 871 O GLY A 59 46.667 -6.391 -10.749 1.00 0.00 O ATOM 0 H GLY A 59 47.134 -6.621 -13.121 1.00 0.00 H new ATOM 0 HA2 GLY A 59 45.160 -8.193 -12.589 1.00 0.00 H new ATOM 0 HA3 GLY A 59 46.422 -9.285 -12.055 1.00 0.00 H new ATOM 875 N LEU A 60 45.734 -8.224 -9.817 1.00 0.00 N ATOM 876 CA LEU A 60 45.676 -7.664 -8.474 1.00 0.00 C ATOM 877 C LEU A 60 46.943 -7.978 -7.691 1.00 0.00 C ATOM 878 O LEU A 60 47.492 -9.078 -7.784 1.00 0.00 O ATOM 879 CB LEU A 60 44.457 -8.210 -7.731 1.00 0.00 C ATOM 880 CG LEU A 60 43.112 -7.824 -8.340 1.00 0.00 C ATOM 881 CD1 LEU A 60 41.975 -8.479 -7.581 1.00 0.00 C ATOM 882 CD2 LEU A 60 42.950 -6.314 -8.342 1.00 0.00 C ATOM 0 H LEU A 60 45.381 -9.178 -9.888 1.00 0.00 H new ATOM 0 HA LEU A 60 45.591 -6.581 -8.563 1.00 0.00 H new ATOM 0 HB2 LEU A 60 44.526 -9.297 -7.697 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.488 -7.856 -6.700 1.00 0.00 H new ATOM 0 HG LEU A 60 43.084 -8.179 -9.370 1.00 0.00 H new ATOM 0 HD11 LEU A 60 41.024 -8.192 -8.030 1.00 0.00 H new ATOM 0 HD12 LEU A 60 42.084 -9.563 -7.625 1.00 0.00 H new ATOM 0 HD13 LEU A 60 41.997 -8.154 -6.541 1.00 0.00 H new ATOM 0 HD21 LEU A 60 41.986 -6.052 -8.779 1.00 0.00 H new ATOM 0 HD22 LEU A 60 42.998 -5.942 -7.319 1.00 0.00 H new ATOM 0 HD23 LEU A 60 43.750 -5.863 -8.930 1.00 0.00 H new ATOM 894 N ILE A 61 47.398 -7.005 -6.920 1.00 0.00 N ATOM 895 CA ILE A 61 48.620 -7.142 -6.144 1.00 0.00 C ATOM 896 C ILE A 61 48.301 -7.116 -4.651 1.00 0.00 C ATOM 897 O ILE A 61 47.579 -6.239 -4.184 1.00 0.00 O ATOM 898 CB ILE A 61 49.612 -6.002 -6.474 1.00 0.00 C ATOM 899 CG1 ILE A 61 49.868 -5.920 -7.984 1.00 0.00 C ATOM 900 CG2 ILE A 61 50.922 -6.192 -5.727 1.00 0.00 C ATOM 901 CD1 ILE A 61 50.471 -7.177 -8.579 1.00 0.00 C ATOM 0 H ILE A 61 46.934 -6.103 -6.814 1.00 0.00 H new ATOM 0 HA ILE A 61 49.079 -8.096 -6.404 1.00 0.00 H new ATOM 0 HB ILE A 61 49.162 -5.064 -6.149 1.00 0.00 H new ATOM 0 HG12 ILE A 61 48.926 -5.707 -8.490 1.00 0.00 H new ATOM 0 HG13 ILE A 61 50.534 -5.081 -8.184 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.604 -5.378 -5.975 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.732 -6.192 -4.654 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.371 -7.142 -6.016 1.00 0.00 H new ATOM 0 HD11 ILE A 61 50.621 -7.037 -9.650 1.00 0.00 H new ATOM 0 HD12 ILE A 61 51.430 -7.382 -8.102 1.00 0.00 H new ATOM 0 HD13 ILE A 61 49.797 -8.017 -8.414 1.00 0.00 H new ATOM 913 N SER A 62 48.819 -8.082 -3.907 1.00 0.00 N ATOM 914 CA SER A 62 48.617 -8.108 -2.466 1.00 0.00 C ATOM 915 C SER A 62 49.641 -7.208 -1.775 1.00 0.00 C ATOM 916 O SER A 62 50.674 -6.876 -2.357 1.00 0.00 O ATOM 917 CB SER A 62 48.716 -9.542 -1.934 1.00 0.00 C ATOM 918 OG SER A 62 48.391 -9.604 -0.554 1.00 0.00 O ATOM 0 H SER A 62 49.378 -8.852 -4.273 1.00 0.00 H new ATOM 0 HA SER A 62 47.618 -7.732 -2.247 1.00 0.00 H new ATOM 0 HB2 SER A 62 48.043 -10.188 -2.498 1.00 0.00 H new ATOM 0 HB3 SER A 62 49.726 -9.921 -2.089 1.00 0.00 H new ATOM 0 HG SER A 62 48.461 -10.531 -0.243 1.00 0.00 H new ATOM 924 N LYS A 63 49.348 -6.841 -0.526 1.00 0.00 N ATOM 925 CA LYS A 63 50.174 -5.914 0.255 1.00 0.00 C ATOM 926 C LYS A 63 51.659 -6.282 0.215 1.00 0.00 C ATOM 927 O LYS A 63 52.514 -5.422 0.019 1.00 0.00 O ATOM 928 CB LYS A 63 49.688 -5.895 1.711 1.00 0.00 C ATOM 929 CG LYS A 63 50.561 -5.074 2.653 1.00 0.00 C ATOM 930 CD LYS A 63 50.423 -3.574 2.422 1.00 0.00 C ATOM 931 CE LYS A 63 49.232 -2.984 3.169 1.00 0.00 C ATOM 932 NZ LYS A 63 47.926 -3.353 2.559 1.00 0.00 N ATOM 0 H LYS A 63 48.527 -7.179 -0.024 1.00 0.00 H new ATOM 0 HA LYS A 63 50.070 -4.926 -0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 63 48.673 -5.499 1.738 1.00 0.00 H new ATOM 0 HB3 LYS A 63 49.640 -6.920 2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 63 50.294 -5.305 3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 63 51.604 -5.364 2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 63 51.336 -3.073 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 63 50.312 -3.381 1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 63 49.253 -3.325 4.204 1.00 0.00 H new ATOM 0 HE3 LYS A 63 49.324 -1.898 3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 47.154 -2.911 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 47.896 -3.020 1.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 47.814 -4.387 2.578 1.00 0.00 H new ATOM 946 N LYS A 64 51.955 -7.562 0.385 1.00 0.00 N ATOM 947 CA LYS A 64 53.336 -8.015 0.494 1.00 0.00 C ATOM 948 C LYS A 64 54.046 -8.020 -0.856 1.00 0.00 C ATOM 949 O LYS A 64 55.277 -7.956 -0.919 1.00 0.00 O ATOM 950 CB LYS A 64 53.385 -9.408 1.119 1.00 0.00 C ATOM 951 CG LYS A 64 52.934 -9.436 2.569 1.00 0.00 C ATOM 952 CD LYS A 64 53.034 -10.833 3.153 1.00 0.00 C ATOM 953 CE LYS A 64 52.772 -10.832 4.649 1.00 0.00 C ATOM 954 NZ LYS A 64 52.938 -12.188 5.233 1.00 0.00 N ATOM 0 H LYS A 64 51.260 -8.305 0.451 1.00 0.00 H new ATOM 0 HA LYS A 64 53.862 -7.309 1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 64 52.755 -10.081 0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 64 54.404 -9.791 1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 64 53.546 -8.750 3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 64 51.905 -9.084 2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 64 52.317 -11.488 2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 64 54.026 -11.240 2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 64 53.455 -10.138 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 64 51.761 -10.473 4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 52.752 -12.151 6.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 52.269 -12.844 4.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 53.910 -12.519 5.070 1.00 0.00 H new ATOM 968 N ARG A 65 53.278 -8.079 -1.934 1.00 0.00 N ATOM 969 CA ARG A 65 53.855 -8.128 -3.270 1.00 0.00 C ATOM 970 C ARG A 65 54.147 -6.719 -3.784 1.00 0.00 C ATOM 971 O ARG A 65 54.959 -6.537 -4.688 1.00 0.00 O ATOM 972 CB ARG A 65 52.919 -8.868 -4.238 1.00 0.00 C ATOM 973 CG ARG A 65 53.455 -8.961 -5.660 1.00 0.00 C ATOM 974 CD ARG A 65 52.474 -9.645 -6.601 1.00 0.00 C ATOM 975 NE ARG A 65 52.466 -11.102 -6.456 1.00 0.00 N ATOM 976 CZ ARG A 65 51.822 -11.925 -7.285 1.00 0.00 C ATOM 977 NH1 ARG A 65 51.078 -11.437 -8.269 1.00 0.00 N ATOM 978 NH2 ARG A 65 51.911 -13.238 -7.130 1.00 0.00 N ATOM 0 H ARG A 65 52.258 -8.094 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 65 54.796 -8.676 -3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 65 52.742 -9.875 -3.860 1.00 0.00 H new ATOM 0 HB3 ARG A 65 51.955 -8.360 -4.256 1.00 0.00 H new ATOM 0 HG2 ARG A 65 53.673 -7.959 -6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 65 54.396 -9.511 -5.656 1.00 0.00 H new ATOM 0 HD2 ARG A 65 51.471 -9.261 -6.414 1.00 0.00 H new ATOM 0 HD3 ARG A 65 52.727 -9.389 -7.630 1.00 0.00 H new ATOM 0 HE ARG A 65 52.982 -11.511 -5.677 1.00 0.00 H new ATOM 0 HH11 ARG A 65 50.996 -10.428 -8.394 1.00 0.00 H new ATOM 0 HH12 ARG A 65 50.588 -12.071 -8.900 1.00 0.00 H new ATOM 0 HH21 ARG A 65 52.475 -13.625 -6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 65 51.416 -13.862 -7.768 1.00 0.00 H new ATOM 992 N VAL A 66 53.493 -5.726 -3.192 1.00 0.00 N ATOM 993 CA VAL A 66 53.653 -4.338 -3.617 1.00 0.00 C ATOM 994 C VAL A 66 55.097 -3.866 -3.440 1.00 0.00 C ATOM 995 O VAL A 66 55.719 -4.110 -2.405 1.00 0.00 O ATOM 996 CB VAL A 66 52.720 -3.390 -2.829 1.00 0.00 C ATOM 997 CG1 VAL A 66 52.864 -1.958 -3.317 1.00 0.00 C ATOM 998 CG2 VAL A 66 51.273 -3.841 -2.934 1.00 0.00 C ATOM 0 H VAL A 66 52.845 -5.856 -2.415 1.00 0.00 H new ATOM 0 HA VAL A 66 53.387 -4.305 -4.673 1.00 0.00 H new ATOM 0 HB VAL A 66 53.016 -3.428 -1.781 1.00 0.00 H new ATOM 0 HG11 VAL A 66 52.197 -1.311 -2.747 1.00 0.00 H new ATOM 0 HG12 VAL A 66 53.894 -1.629 -3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 66 52.604 -1.906 -4.374 1.00 0.00 H new ATOM 0 HG21 VAL A 66 50.637 -3.158 -2.371 1.00 0.00 H new ATOM 0 HG22 VAL A 66 50.967 -3.842 -3.980 1.00 0.00 H new ATOM 0 HG23 VAL A 66 51.175 -4.847 -2.526 1.00 0.00 H new ATOM 1008 N GLU A 67 55.623 -3.203 -4.461 1.00 0.00 N ATOM 1009 CA GLU A 67 56.960 -2.637 -4.398 1.00 0.00 C ATOM 1010 C GLU A 67 56.898 -1.269 -3.733 1.00 0.00 C ATOM 1011 O GLU A 67 56.415 -0.304 -4.323 1.00 0.00 O ATOM 1012 CB GLU A 67 57.559 -2.528 -5.806 1.00 0.00 C ATOM 1013 CG GLU A 67 58.960 -1.936 -5.847 1.00 0.00 C ATOM 1014 CD GLU A 67 59.605 -2.060 -7.213 1.00 0.00 C ATOM 1015 OE1 GLU A 67 60.208 -3.119 -7.491 1.00 0.00 O ATOM 1016 OE2 GLU A 67 59.528 -1.101 -8.012 1.00 0.00 O ATOM 0 H GLU A 67 55.140 -3.044 -5.345 1.00 0.00 H new ATOM 0 HA GLU A 67 57.602 -3.290 -3.807 1.00 0.00 H new ATOM 0 HB2 GLU A 67 57.584 -3.521 -6.255 1.00 0.00 H new ATOM 0 HB3 GLU A 67 56.900 -1.916 -6.422 1.00 0.00 H new ATOM 0 HG2 GLU A 67 58.914 -0.884 -5.565 1.00 0.00 H new ATOM 0 HG3 GLU A 67 59.584 -2.438 -5.108 1.00 0.00 H new ATOM 1023 N PHE A 68 57.355 -1.199 -2.493 1.00 0.00 N ATOM 1024 CA PHE A 68 57.299 0.040 -1.736 1.00 0.00 C ATOM 1025 C PHE A 68 58.640 0.757 -1.747 1.00 0.00 C ATOM 1026 O PHE A 68 59.636 0.244 -1.234 1.00 0.00 O ATOM 1027 CB PHE A 68 56.884 -0.220 -0.288 1.00 0.00 C ATOM 1028 CG PHE A 68 55.465 -0.680 -0.114 1.00 0.00 C ATOM 1029 CD1 PHE A 68 54.413 0.210 -0.260 1.00 0.00 C ATOM 1030 CD2 PHE A 68 55.185 -1.996 0.208 1.00 0.00 C ATOM 1031 CE1 PHE A 68 53.107 -0.206 -0.089 1.00 0.00 C ATOM 1032 CE2 PHE A 68 53.880 -2.418 0.383 1.00 0.00 C ATOM 1033 CZ PHE A 68 52.840 -1.523 0.233 1.00 0.00 C ATOM 0 H PHE A 68 57.768 -1.985 -1.990 1.00 0.00 H new ATOM 0 HA PHE A 68 56.554 0.673 -2.217 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.550 -0.971 0.137 1.00 0.00 H new ATOM 0 HB3 PHE A 68 57.028 0.695 0.287 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.617 1.241 -0.510 1.00 0.00 H new ATOM 0 HD2 PHE A 68 55.995 -2.701 0.324 1.00 0.00 H new ATOM 0 HE1 PHE A 68 52.296 0.497 -0.207 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.675 -3.447 0.637 1.00 0.00 H new ATOM 0 HZ PHE A 68 51.820 -1.851 0.367 1.00 0.00 H new ATOM 1043 N VAL A 69 58.661 1.942 -2.331 1.00 0.00 N ATOM 1044 CA VAL A 69 59.836 2.797 -2.271 1.00 0.00 C ATOM 1045 C VAL A 69 59.556 3.986 -1.359 1.00 0.00 C ATOM 1046 O VAL A 69 58.403 4.238 -0.998 1.00 0.00 O ATOM 1047 CB VAL A 69 60.276 3.288 -3.670 1.00 0.00 C ATOM 1048 CG1 VAL A 69 60.727 2.115 -4.529 1.00 0.00 C ATOM 1049 CG2 VAL A 69 59.158 4.058 -4.358 1.00 0.00 C ATOM 0 H VAL A 69 57.878 2.335 -2.853 1.00 0.00 H new ATOM 0 HA VAL A 69 60.657 2.205 -1.867 1.00 0.00 H new ATOM 0 HB VAL A 69 61.119 3.967 -3.540 1.00 0.00 H new ATOM 0 HG11 VAL A 69 61.033 2.479 -5.510 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.568 1.615 -4.049 1.00 0.00 H new ATOM 0 HG13 VAL A 69 59.903 1.410 -4.644 1.00 0.00 H new ATOM 0 HG21 VAL A 69 59.496 4.391 -5.339 1.00 0.00 H new ATOM 0 HG22 VAL A 69 58.288 3.411 -4.474 1.00 0.00 H new ATOM 0 HG23 VAL A 69 58.888 4.924 -3.754 1.00 0.00 H new ATOM 1059 N LEU A 70 60.598 4.707 -0.981 1.00 0.00 N ATOM 1060 CA LEU A 70 60.456 5.807 -0.037 1.00 0.00 C ATOM 1061 C LEU A 70 59.993 7.074 -0.745 1.00 0.00 C ATOM 1062 O LEU A 70 60.633 7.533 -1.694 1.00 0.00 O ATOM 1063 CB LEU A 70 61.782 6.066 0.682 1.00 0.00 C ATOM 1064 CG LEU A 70 62.366 4.861 1.427 1.00 0.00 C ATOM 1065 CD1 LEU A 70 63.681 5.235 2.093 1.00 0.00 C ATOM 1066 CD2 LEU A 70 61.377 4.334 2.455 1.00 0.00 C ATOM 0 H LEU A 70 61.551 4.552 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 70 59.702 5.526 0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 70 62.513 6.409 -0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 70 61.638 6.879 1.394 1.00 0.00 H new ATOM 0 HG LEU A 70 62.558 4.070 0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 70 64.083 4.368 2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 70 64.393 5.562 1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 70 63.512 6.043 2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 70 61.811 3.479 2.973 1.00 0.00 H new ATOM 0 HD22 LEU A 70 61.150 5.118 3.177 1.00 0.00 H new ATOM 0 HD23 LEU A 70 60.460 4.027 1.953 1.00 0.00 H new ATOM 1078 N ALA A 71 58.879 7.629 -0.288 1.00 0.00 N ATOM 1079 CA ALA A 71 58.360 8.869 -0.844 1.00 0.00 C ATOM 1080 C ALA A 71 59.082 10.066 -0.239 1.00 0.00 C ATOM 1081 O ALA A 71 58.864 10.359 0.956 1.00 0.00 O ATOM 1082 CB ALA A 71 56.859 8.977 -0.616 1.00 0.00 C ATOM 1083 OXT ALA A 71 59.874 10.707 -0.959 1.00 0.00 O ATOM 0 H ALA A 71 58.317 7.238 0.468 1.00 0.00 H new ATOM 0 HA ALA A 71 58.540 8.864 -1.919 1.00 0.00 H new ATOM 0 HB1 ALA A 71 56.493 9.912 -1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 71 56.356 8.139 -1.098 1.00 0.00 H new ATOM 0 HB3 ALA A 71 56.651 8.958 0.454 1.00 0.00 H new