USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 498 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 1 MET N :NH3+ 171:sc= 0.809 (180deg=-0.861) USER MOD Set 1.2: A 22 THR OG1 : rot 118:sc= 0.991 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.064 K(o=-0.064,f=-1.9!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00611 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.111 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -169:sc= 0.699 USER MOD Single : A 35 HIS : no HD1:sc= -0.389 K(o=-0.39,f=-1.3) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.048 X(o=-0.048,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.038 1.207 -4.620 1.00 0.00 N ATOM 2 CA MET A 1 -6.780 0.117 -3.928 1.00 0.00 C ATOM 3 C MET A 1 -5.906 -0.559 -2.872 1.00 0.00 C ATOM 4 O MET A 1 -4.713 -0.265 -2.761 1.00 0.00 O ATOM 5 CB MET A 1 -7.237 -0.906 -4.975 1.00 0.00 C ATOM 6 CG MET A 1 -8.628 -1.468 -4.726 1.00 0.00 C ATOM 7 SD MET A 1 -8.755 -3.218 -5.146 1.00 0.00 S ATOM 8 CE MET A 1 -10.315 -3.642 -4.376 1.00 0.00 C ATOM 0 H1 MET A 1 -6.595 1.546 -5.430 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.877 1.992 -3.957 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.123 0.845 -4.957 1.00 0.00 H new ATOM 0 HA MET A 1 -7.645 0.540 -3.417 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.217 -0.437 -5.959 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.523 -1.729 -4.999 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.889 -1.330 -3.677 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.354 -0.904 -5.312 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.532 -4.696 -4.549 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.254 -3.455 -3.304 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.110 -3.033 -4.806 1.00 0.00 H new ATOM 20 N ASN A 2 -6.506 -1.462 -2.097 1.00 0.00 N ATOM 21 CA ASN A 2 -5.782 -2.175 -1.047 1.00 0.00 C ATOM 22 C ASN A 2 -5.066 -3.400 -1.611 1.00 0.00 C ATOM 23 O ASN A 2 -5.547 -4.043 -2.547 1.00 0.00 O ATOM 24 CB ASN A 2 -6.736 -2.600 0.074 1.00 0.00 C ATOM 25 CG ASN A 2 -7.277 -1.423 0.870 1.00 0.00 C ATOM 26 OD1 ASN A 2 -7.286 -0.285 0.396 1.00 0.00 O ATOM 27 ND2 ASN A 2 -7.734 -1.692 2.089 1.00 0.00 N ATOM 0 H ASN A 2 -7.491 -1.716 -2.177 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.035 -1.495 -0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.570 -3.155 -0.356 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -6.215 -3.280 0.749 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -8.110 -0.942 2.670 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -7.708 -2.648 2.444 1.00 0.00 H new ATOM 34 N VAL A 3 -3.910 -3.711 -1.032 1.00 0.00 N ATOM 35 CA VAL A 3 -3.105 -4.850 -1.458 1.00 0.00 C ATOM 36 C VAL A 3 -2.622 -5.657 -0.254 1.00 0.00 C ATOM 37 O VAL A 3 -2.243 -5.090 0.774 1.00 0.00 O ATOM 38 CB VAL A 3 -1.889 -4.400 -2.302 1.00 0.00 C ATOM 39 CG1 VAL A 3 -0.965 -3.496 -1.496 1.00 0.00 C ATOM 40 CG2 VAL A 3 -1.130 -5.606 -2.841 1.00 0.00 C ATOM 0 H VAL A 3 -3.507 -3.183 -0.258 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.743 -5.480 -2.078 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.264 -3.825 -3.149 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.119 -3.195 -2.115 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.512 -2.610 -1.175 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.601 -4.035 -0.621 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.279 -5.266 -3.431 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.775 -6.214 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.792 -6.202 -3.469 1.00 0.00 H new ATOM 50 N THR A 4 -2.637 -6.984 -0.386 1.00 0.00 N ATOM 51 CA THR A 4 -2.202 -7.860 0.694 1.00 0.00 C ATOM 52 C THR A 4 -0.681 -7.841 0.804 1.00 0.00 C ATOM 53 O THR A 4 0.023 -8.294 -0.102 1.00 0.00 O ATOM 54 CB THR A 4 -2.697 -9.292 0.465 1.00 0.00 C ATOM 55 OG1 THR A 4 -3.947 -9.297 -0.209 1.00 0.00 O ATOM 56 CG2 THR A 4 -2.864 -10.082 1.746 1.00 0.00 C ATOM 0 H THR A 4 -2.945 -7.471 -1.228 1.00 0.00 H new ATOM 0 HA THR A 4 -2.630 -7.494 1.627 1.00 0.00 H new ATOM 0 HB THR A 4 -1.923 -9.766 -0.139 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.241 -10.222 -0.345 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.217 -11.086 1.511 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.906 -10.145 2.262 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.590 -9.584 2.389 1.00 0.00 H new ATOM 64 N VAL A 5 -0.186 -7.301 1.914 1.00 0.00 N ATOM 65 CA VAL A 5 1.249 -7.201 2.151 1.00 0.00 C ATOM 66 C VAL A 5 1.661 -7.988 3.394 1.00 0.00 C ATOM 67 O VAL A 5 0.996 -7.920 4.429 1.00 0.00 O ATOM 68 CB VAL A 5 1.687 -5.731 2.313 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.601 -4.999 0.983 1.00 0.00 C ATOM 70 CG2 VAL A 5 0.846 -5.030 3.371 1.00 0.00 C ATOM 0 H VAL A 5 -0.762 -6.924 2.667 1.00 0.00 H new ATOM 0 HA VAL A 5 1.746 -7.627 1.279 1.00 0.00 H new ATOM 0 HB VAL A 5 2.725 -5.718 2.644 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.914 -3.963 1.117 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.254 -5.484 0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.574 -5.024 0.620 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.173 -3.995 3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.203 -5.053 3.076 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.966 -5.539 4.327 1.00 0.00 H new ATOM 80 N GLU A 6 2.762 -8.726 3.285 1.00 0.00 N ATOM 81 CA GLU A 6 3.265 -9.522 4.400 1.00 0.00 C ATOM 82 C GLU A 6 4.068 -8.651 5.362 1.00 0.00 C ATOM 83 O GLU A 6 5.125 -8.126 5.005 1.00 0.00 O ATOM 84 CB GLU A 6 4.134 -10.671 3.886 1.00 0.00 C ATOM 85 CG GLU A 6 3.343 -11.796 3.230 1.00 0.00 C ATOM 86 CD GLU A 6 4.017 -12.353 1.985 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.265 -12.328 1.914 1.00 0.00 O ATOM 88 OE2 GLU A 6 3.291 -12.817 1.079 1.00 0.00 O ATOM 0 H GLU A 6 3.323 -8.789 2.436 1.00 0.00 H new ATOM 0 HA GLU A 6 2.411 -9.938 4.935 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.852 -10.277 3.167 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.708 -11.080 4.718 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.203 -12.601 3.951 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.352 -11.428 2.965 1.00 0.00 H new ATOM 95 N VAL A 7 3.556 -8.501 6.583 1.00 0.00 N ATOM 96 CA VAL A 7 4.222 -7.694 7.602 1.00 0.00 C ATOM 97 C VAL A 7 5.183 -8.545 8.424 1.00 0.00 C ATOM 98 O VAL A 7 4.814 -9.615 8.913 1.00 0.00 O ATOM 99 CB VAL A 7 3.204 -7.030 8.556 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.891 -5.992 9.434 1.00 0.00 C ATOM 101 CG2 VAL A 7 2.056 -6.405 7.776 1.00 0.00 C ATOM 0 H VAL A 7 2.682 -8.928 6.890 1.00 0.00 H new ATOM 0 HA VAL A 7 4.776 -6.915 7.077 1.00 0.00 H new ATOM 0 HB VAL A 7 2.789 -7.803 9.202 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.158 -5.535 10.099 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.668 -6.474 10.027 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.339 -5.223 8.805 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.353 -5.944 8.470 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.447 -5.646 7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.545 -7.177 7.200 1.00 0.00 H new ATOM 111 N VAL A 8 6.415 -8.067 8.578 1.00 0.00 N ATOM 112 CA VAL A 8 7.422 -8.792 9.349 1.00 0.00 C ATOM 113 C VAL A 8 7.138 -8.683 10.847 1.00 0.00 C ATOM 114 O VAL A 8 7.084 -7.582 11.401 1.00 0.00 O ATOM 115 CB VAL A 8 8.846 -8.270 9.061 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.889 -9.154 9.731 1.00 0.00 C ATOM 117 CG2 VAL A 8 9.093 -8.181 7.561 1.00 0.00 C ATOM 0 H VAL A 8 6.739 -7.185 8.181 1.00 0.00 H new ATOM 0 HA VAL A 8 7.367 -9.837 9.043 1.00 0.00 H new ATOM 0 HB VAL A 8 8.934 -7.267 9.479 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.885 -8.768 9.515 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.726 -9.156 10.809 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.803 -10.171 9.349 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.102 -7.811 7.380 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.983 -9.169 7.115 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.371 -7.499 7.113 1.00 0.00 H new ATOM 127 N GLY A 9 6.945 -9.833 11.494 1.00 0.00 N ATOM 128 CA GLY A 9 6.659 -9.856 12.920 1.00 0.00 C ATOM 129 C GLY A 9 5.168 -9.826 13.212 1.00 0.00 C ATOM 130 O GLY A 9 4.661 -10.661 13.965 1.00 0.00 O ATOM 0 H GLY A 9 6.982 -10.752 11.053 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.095 -10.753 13.361 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.137 -9.001 13.398 1.00 0.00 H new ATOM 134 N GLU A 10 4.470 -8.864 12.614 1.00 0.00 N ATOM 135 CA GLU A 10 3.030 -8.714 12.803 1.00 0.00 C ATOM 136 C GLU A 10 2.252 -9.502 11.746 1.00 0.00 C ATOM 137 O GLU A 10 2.810 -9.900 10.722 1.00 0.00 O ATOM 138 CB GLU A 10 2.644 -7.234 12.750 1.00 0.00 C ATOM 139 CG GLU A 10 2.040 -6.713 14.044 1.00 0.00 C ATOM 140 CD GLU A 10 0.533 -6.584 13.970 1.00 0.00 C ATOM 141 OE1 GLU A 10 -0.156 -7.626 14.022 1.00 0.00 O ATOM 142 OE2 GLU A 10 0.039 -5.443 13.854 1.00 0.00 O ATOM 0 H GLU A 10 4.883 -8.171 11.989 1.00 0.00 H new ATOM 0 HA GLU A 10 2.771 -9.115 13.783 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.529 -6.645 12.510 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.931 -7.082 11.940 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.304 -7.385 14.861 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.474 -5.741 14.278 1.00 0.00 H new ATOM 149 N GLU A 11 0.962 -9.726 12.008 1.00 0.00 N ATOM 150 CA GLU A 11 0.096 -10.466 11.086 1.00 0.00 C ATOM 151 C GLU A 11 0.066 -9.810 9.697 1.00 0.00 C ATOM 152 O GLU A 11 0.758 -8.822 9.450 1.00 0.00 O ATOM 153 CB GLU A 11 -1.323 -10.554 11.656 1.00 0.00 C ATOM 154 CG GLU A 11 -1.589 -11.833 12.434 1.00 0.00 C ATOM 155 CD GLU A 11 -2.233 -12.911 11.584 1.00 0.00 C ATOM 156 OE1 GLU A 11 -1.546 -13.456 10.694 1.00 0.00 O ATOM 157 OE2 GLU A 11 -3.425 -13.209 11.806 1.00 0.00 O ATOM 0 H GLU A 11 0.492 -9.404 12.854 1.00 0.00 H new ATOM 0 HA GLU A 11 0.504 -11.471 10.974 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.497 -9.699 12.309 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.039 -10.481 10.838 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.650 -12.209 12.840 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.236 -11.610 13.282 1.00 0.00 H new ATOM 164 N THR A 12 -0.741 -10.367 8.792 1.00 0.00 N ATOM 165 CA THR A 12 -0.844 -9.835 7.434 1.00 0.00 C ATOM 166 C THR A 12 -2.086 -8.957 7.277 1.00 0.00 C ATOM 167 O THR A 12 -3.202 -9.375 7.592 1.00 0.00 O ATOM 168 CB THR A 12 -0.878 -10.977 6.413 1.00 0.00 C ATOM 169 OG1 THR A 12 0.107 -11.951 6.713 1.00 0.00 O ATOM 170 CG2 THR A 12 -0.645 -10.516 4.989 1.00 0.00 C ATOM 0 H THR A 12 -1.329 -11.181 8.974 1.00 0.00 H new ATOM 0 HA THR A 12 0.036 -9.219 7.250 1.00 0.00 H new ATOM 0 HB THR A 12 -1.882 -11.395 6.485 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.067 -12.672 6.050 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.682 -11.374 4.318 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.418 -9.801 4.707 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.333 -10.040 4.916 1.00 0.00 H new ATOM 178 N SER A 13 -1.875 -7.733 6.788 1.00 0.00 N ATOM 179 CA SER A 13 -2.966 -6.781 6.584 1.00 0.00 C ATOM 180 C SER A 13 -2.908 -6.162 5.187 1.00 0.00 C ATOM 181 O SER A 13 -1.876 -6.219 4.512 1.00 0.00 O ATOM 182 CB SER A 13 -2.909 -5.681 7.652 1.00 0.00 C ATOM 183 OG SER A 13 -3.953 -4.737 7.474 1.00 0.00 O ATOM 0 H SER A 13 -0.955 -7.378 6.526 1.00 0.00 H new ATOM 0 HA SER A 13 -3.908 -7.321 6.674 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.985 -6.129 8.643 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.945 -5.174 7.604 1.00 0.00 H new ATOM 0 HG SER A 13 -3.894 -4.049 8.169 1.00 0.00 H new ATOM 189 N GLU A 14 -4.024 -5.570 4.762 1.00 0.00 N ATOM 190 CA GLU A 14 -4.111 -4.937 3.448 1.00 0.00 C ATOM 191 C GLU A 14 -3.773 -3.452 3.538 1.00 0.00 C ATOM 192 O GLU A 14 -4.205 -2.763 4.464 1.00 0.00 O ATOM 193 CB GLU A 14 -5.512 -5.113 2.852 1.00 0.00 C ATOM 194 CG GLU A 14 -6.011 -6.550 2.852 1.00 0.00 C ATOM 195 CD GLU A 14 -6.750 -6.912 4.128 1.00 0.00 C ATOM 196 OE1 GLU A 14 -7.885 -6.423 4.315 1.00 0.00 O ATOM 197 OE2 GLU A 14 -6.192 -7.679 4.939 1.00 0.00 O ATOM 0 H GLU A 14 -4.882 -5.516 5.311 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.386 -5.424 2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.214 -4.496 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.509 -4.741 1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.672 -6.701 1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.165 -7.225 2.723 1.00 0.00 H new ATOM 204 N VAL A 15 -2.999 -2.964 2.569 1.00 0.00 N ATOM 205 CA VAL A 15 -2.601 -1.558 2.535 1.00 0.00 C ATOM 206 C VAL A 15 -2.870 -0.940 1.162 1.00 0.00 C ATOM 207 O VAL A 15 -2.835 -1.630 0.146 1.00 0.00 O ATOM 208 CB VAL A 15 -1.108 -1.381 2.887 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.848 -1.762 4.340 1.00 0.00 C ATOM 210 CG2 VAL A 15 -0.230 -2.199 1.950 1.00 0.00 C ATOM 0 H VAL A 15 -2.635 -3.522 1.797 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.203 -1.044 3.285 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.852 -0.329 2.759 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.210 -1.630 4.567 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.442 -1.125 4.995 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.126 -2.804 4.498 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.817 -2.058 2.217 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.488 -3.254 2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.389 -1.871 0.923 1.00 0.00 H new ATOM 220 N ALA A 16 -3.139 0.364 1.140 1.00 0.00 N ATOM 221 CA ALA A 16 -3.412 1.070 -0.106 1.00 0.00 C ATOM 222 C ALA A 16 -2.117 1.504 -0.791 1.00 0.00 C ATOM 223 O ALA A 16 -1.267 2.155 -0.179 1.00 0.00 O ATOM 224 CB ALA A 16 -4.306 2.274 0.151 1.00 0.00 C ATOM 0 H ALA A 16 -3.173 0.952 1.973 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.932 0.383 -0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.500 2.790 -0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.249 1.941 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.810 2.955 0.843 1.00 0.00 H new ATOM 230 N VAL A 17 -1.974 1.134 -2.063 1.00 0.00 N ATOM 231 CA VAL A 17 -0.780 1.478 -2.837 1.00 0.00 C ATOM 232 C VAL A 17 -1.113 2.391 -4.017 1.00 0.00 C ATOM 233 O VAL A 17 -2.266 2.474 -4.447 1.00 0.00 O ATOM 234 CB VAL A 17 -0.065 0.217 -3.369 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.654 -0.506 -2.239 1.00 0.00 C ATOM 236 CG2 VAL A 17 -1.053 -0.711 -4.066 1.00 0.00 C ATOM 0 H VAL A 17 -2.669 0.596 -2.580 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.116 2.007 -2.153 1.00 0.00 H new ATOM 0 HB VAL A 17 0.679 0.528 -4.102 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.152 -1.392 -2.633 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.394 0.159 -1.794 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.069 -0.804 -1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.527 -1.593 -4.433 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.825 -1.016 -3.360 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.514 -0.188 -4.904 1.00 0.00 H new ATOM 246 N ASP A 18 -0.090 3.073 -4.532 1.00 0.00 N ATOM 247 CA ASP A 18 -0.253 3.984 -5.664 1.00 0.00 C ATOM 248 C ASP A 18 -0.183 3.235 -6.994 1.00 0.00 C ATOM 249 O ASP A 18 -0.840 3.621 -7.963 1.00 0.00 O ATOM 250 CB ASP A 18 0.818 5.077 -5.616 1.00 0.00 C ATOM 251 CG ASP A 18 0.466 6.211 -4.663 1.00 0.00 C ATOM 252 OD1 ASP A 18 -0.547 6.098 -3.937 1.00 0.00 O ATOM 253 OD2 ASP A 18 1.208 7.210 -4.640 1.00 0.00 O ATOM 0 H ASP A 18 0.865 3.011 -4.180 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.239 4.443 -5.589 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.767 4.635 -5.312 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.961 5.482 -6.618 1.00 0.00 H new ATOM 258 N ASP A 19 0.610 2.158 -7.030 1.00 0.00 N ATOM 259 CA ASP A 19 0.761 1.343 -8.239 1.00 0.00 C ATOM 260 C ASP A 19 -0.601 0.931 -8.798 1.00 0.00 C ATOM 261 O ASP A 19 -0.762 0.779 -10.010 1.00 0.00 O ATOM 262 CB ASP A 19 1.591 0.091 -7.939 1.00 0.00 C ATOM 263 CG ASP A 19 2.791 -0.049 -8.856 1.00 0.00 C ATOM 264 OD1 ASP A 19 2.614 0.047 -10.091 1.00 0.00 O ATOM 265 OD2 ASP A 19 3.909 -0.259 -8.342 1.00 0.00 O ATOM 0 H ASP A 19 1.158 1.831 -6.234 1.00 0.00 H new ATOM 0 HA ASP A 19 1.276 1.948 -8.985 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.932 0.125 -6.904 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.959 -0.791 -8.037 1.00 0.00 H new ATOM 270 N ASP A 20 -1.574 0.755 -7.898 1.00 0.00 N ATOM 271 CA ASP A 20 -2.930 0.366 -8.278 1.00 0.00 C ATOM 272 C ASP A 20 -3.494 1.285 -9.363 1.00 0.00 C ATOM 273 O ASP A 20 -4.151 0.823 -10.296 1.00 0.00 O ATOM 274 CB ASP A 20 -3.846 0.393 -7.052 1.00 0.00 C ATOM 275 CG ASP A 20 -4.608 -0.903 -6.871 1.00 0.00 C ATOM 276 OD1 ASP A 20 -5.488 -1.197 -7.707 1.00 0.00 O ATOM 277 OD2 ASP A 20 -4.329 -1.622 -5.889 1.00 0.00 O ATOM 0 H ASP A 20 -1.443 0.878 -6.894 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.885 -0.646 -8.680 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.250 0.588 -6.161 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.553 1.217 -7.149 1.00 0.00 H new ATOM 282 N GLY A 21 -3.235 2.589 -9.232 1.00 0.00 N ATOM 283 CA GLY A 21 -3.727 3.548 -10.207 1.00 0.00 C ATOM 284 C GLY A 21 -5.225 3.794 -10.090 1.00 0.00 C ATOM 285 O GLY A 21 -5.875 4.158 -11.073 1.00 0.00 O ATOM 0 H GLY A 21 -2.694 2.995 -8.468 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.198 4.492 -10.080 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.500 3.188 -11.210 1.00 0.00 H new ATOM 289 N THR A 22 -5.776 3.589 -8.891 1.00 0.00 N ATOM 290 CA THR A 22 -7.204 3.787 -8.657 1.00 0.00 C ATOM 291 C THR A 22 -7.484 5.185 -8.104 1.00 0.00 C ATOM 292 O THR A 22 -6.562 5.975 -7.890 1.00 0.00 O ATOM 293 CB THR A 22 -7.734 2.721 -7.691 1.00 0.00 C ATOM 294 OG1 THR A 22 -7.079 2.806 -6.437 1.00 0.00 O ATOM 295 CG2 THR A 22 -7.561 1.304 -8.199 1.00 0.00 C ATOM 0 H THR A 22 -5.253 3.286 -8.069 1.00 0.00 H new ATOM 0 HA THR A 22 -7.720 3.691 -9.612 1.00 0.00 H new ATOM 0 HB THR A 22 -8.800 2.929 -7.598 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.734 3.016 -5.739 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.958 0.603 -7.465 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.098 1.187 -9.140 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.502 1.101 -8.358 1.00 0.00 H new ATOM 303 N TYR A 23 -8.764 5.482 -7.870 1.00 0.00 N ATOM 304 CA TYR A 23 -9.174 6.782 -7.334 1.00 0.00 C ATOM 305 C TYR A 23 -8.484 7.074 -5.999 1.00 0.00 C ATOM 306 O TYR A 23 -8.184 8.227 -5.687 1.00 0.00 O ATOM 307 CB TYR A 23 -10.694 6.835 -7.159 1.00 0.00 C ATOM 308 CG TYR A 23 -11.409 7.590 -8.258 1.00 0.00 C ATOM 309 CD1 TYR A 23 -11.433 7.108 -9.560 1.00 0.00 C ATOM 310 CD2 TYR A 23 -12.064 8.786 -7.990 1.00 0.00 C ATOM 311 CE1 TYR A 23 -12.084 7.796 -10.566 1.00 0.00 C ATOM 312 CE2 TYR A 23 -12.718 9.480 -8.990 1.00 0.00 C ATOM 313 CZ TYR A 23 -12.727 8.981 -10.275 1.00 0.00 C ATOM 314 OH TYR A 23 -13.377 9.669 -11.273 1.00 0.00 O ATOM 0 H TYR A 23 -9.536 4.838 -8.044 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.871 7.546 -8.050 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.081 5.817 -7.119 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.924 7.302 -6.201 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -10.934 6.178 -9.791 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -12.062 9.179 -6.984 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.089 7.408 -11.574 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.220 10.410 -8.766 1.00 0.00 H new ATOM 0 HH TYR A 23 -13.779 10.482 -10.902 1.00 0.00 H new ATOM 324 N ALA A 24 -8.229 6.018 -5.218 1.00 0.00 N ATOM 325 CA ALA A 24 -7.564 6.158 -3.922 1.00 0.00 C ATOM 326 C ALA A 24 -6.212 6.863 -4.062 1.00 0.00 C ATOM 327 O ALA A 24 -5.817 7.635 -3.188 1.00 0.00 O ATOM 328 CB ALA A 24 -7.378 4.797 -3.268 1.00 0.00 C ATOM 0 H ALA A 24 -8.474 5.059 -5.463 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.203 6.772 -3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.882 4.921 -2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.351 4.330 -3.117 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.767 4.164 -3.912 1.00 0.00 H new ATOM 334 N ASP A 25 -5.513 6.596 -5.171 1.00 0.00 N ATOM 335 CA ASP A 25 -4.210 7.208 -5.432 1.00 0.00 C ATOM 336 C ASP A 25 -4.327 8.735 -5.450 1.00 0.00 C ATOM 337 O ASP A 25 -3.500 9.437 -4.865 1.00 0.00 O ATOM 338 CB ASP A 25 -3.652 6.710 -6.774 1.00 0.00 C ATOM 339 CG ASP A 25 -2.171 7.013 -6.969 1.00 0.00 C ATOM 340 OD1 ASP A 25 -1.636 7.901 -6.276 1.00 0.00 O ATOM 341 OD2 ASP A 25 -1.548 6.360 -7.826 1.00 0.00 O ATOM 0 H ASP A 25 -5.830 5.959 -5.902 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.527 6.920 -4.633 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.806 5.633 -6.845 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.218 7.168 -7.586 1.00 0.00 H new ATOM 346 N LEU A 26 -5.370 9.238 -6.112 1.00 0.00 N ATOM 347 CA LEU A 26 -5.613 10.676 -6.201 1.00 0.00 C ATOM 348 C LEU A 26 -5.739 11.292 -4.810 1.00 0.00 C ATOM 349 O LEU A 26 -5.158 12.342 -4.532 1.00 0.00 O ATOM 350 CB LEU A 26 -6.883 10.950 -7.017 1.00 0.00 C ATOM 351 CG LEU A 26 -6.836 12.192 -7.917 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.575 13.446 -7.096 1.00 0.00 C ATOM 353 CD2 LEU A 26 -5.779 12.028 -9.004 1.00 0.00 C ATOM 0 H LEU A 26 -6.062 8.666 -6.596 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.762 11.136 -6.704 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.088 10.079 -7.640 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.721 11.054 -6.328 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.808 12.300 -8.399 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.546 14.313 -7.756 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.372 13.574 -6.363 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.620 13.351 -6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.761 12.919 -9.632 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.801 11.889 -8.543 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.018 11.158 -9.616 1.00 0.00 H new ATOM 365 N VAL A 27 -6.497 10.629 -3.937 1.00 0.00 N ATOM 366 CA VAL A 27 -6.694 11.109 -2.571 1.00 0.00 C ATOM 367 C VAL A 27 -5.403 10.990 -1.760 1.00 0.00 C ATOM 368 O VAL A 27 -5.015 11.926 -1.058 1.00 0.00 O ATOM 369 CB VAL A 27 -7.821 10.338 -1.848 1.00 0.00 C ATOM 370 CG1 VAL A 27 -8.110 10.969 -0.495 1.00 0.00 C ATOM 371 CG2 VAL A 27 -9.086 10.290 -2.698 1.00 0.00 C ATOM 0 H VAL A 27 -6.984 9.759 -4.152 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.983 12.157 -2.644 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.484 9.313 -1.691 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.906 10.415 0.002 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.210 10.941 0.119 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.421 12.004 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.862 9.741 -2.164 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.430 11.305 -2.896 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.871 9.789 -3.642 1.00 0.00 H new ATOM 381 N ARG A 28 -4.739 9.839 -1.868 1.00 0.00 N ATOM 382 CA ARG A 28 -3.485 9.600 -1.152 1.00 0.00 C ATOM 383 C ARG A 28 -2.429 10.640 -1.532 1.00 0.00 C ATOM 384 O ARG A 28 -1.631 11.057 -0.691 1.00 0.00 O ATOM 385 CB ARG A 28 -2.962 8.191 -1.441 1.00 0.00 C ATOM 386 CG ARG A 28 -1.910 7.714 -0.449 1.00 0.00 C ATOM 387 CD ARG A 28 -2.280 6.368 0.159 1.00 0.00 C ATOM 388 NE ARG A 28 -1.121 5.682 0.727 1.00 0.00 N ATOM 389 CZ ARG A 28 -0.208 5.027 0.005 1.00 0.00 C ATOM 390 NH1 ARG A 28 -0.313 4.966 -1.322 1.00 0.00 N ATOM 391 NH2 ARG A 28 0.813 4.431 0.612 1.00 0.00 N ATOM 0 H ARG A 28 -5.049 9.057 -2.445 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.687 9.689 -0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.799 7.493 -1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.538 8.169 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.946 7.634 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.796 8.453 0.344 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.030 6.516 0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.734 5.738 -0.606 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.002 5.705 1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.095 5.421 -1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.388 4.464 -1.867 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.898 4.474 1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.511 3.930 0.062 1.00 0.00 H new ATOM 405 N ALA A 29 -2.432 11.054 -2.804 1.00 0.00 N ATOM 406 CA ALA A 29 -1.480 12.049 -3.305 1.00 0.00 C ATOM 407 C ALA A 29 -1.517 13.341 -2.485 1.00 0.00 C ATOM 408 O ALA A 29 -0.529 14.075 -2.429 1.00 0.00 O ATOM 409 CB ALA A 29 -1.761 12.354 -4.770 1.00 0.00 C ATOM 0 H ALA A 29 -3.087 10.713 -3.508 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.481 11.624 -3.207 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.047 13.095 -5.131 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.664 11.441 -5.357 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.773 12.746 -4.873 1.00 0.00 H new ATOM 415 N VAL A 30 -2.659 13.619 -1.849 1.00 0.00 N ATOM 416 CA VAL A 30 -2.815 14.822 -1.033 1.00 0.00 C ATOM 417 C VAL A 30 -2.441 14.559 0.433 1.00 0.00 C ATOM 418 O VAL A 30 -2.886 15.273 1.333 1.00 0.00 O ATOM 419 CB VAL A 30 -4.263 15.356 -1.103 1.00 0.00 C ATOM 420 CG1 VAL A 30 -4.350 16.760 -0.521 1.00 0.00 C ATOM 421 CG2 VAL A 30 -4.775 15.331 -2.538 1.00 0.00 C ATOM 0 H VAL A 30 -3.488 13.026 -1.885 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.136 15.572 -1.439 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.897 14.703 -0.504 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.379 17.116 -0.581 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.032 16.742 0.522 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.701 17.429 -1.086 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.796 15.711 -2.567 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.138 15.957 -3.163 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.758 14.308 -2.913 1.00 0.00 H new ATOM 431 N ASP A 31 -1.622 13.530 0.670 1.00 0.00 N ATOM 432 CA ASP A 31 -1.191 13.173 2.020 1.00 0.00 C ATOM 433 C ASP A 31 -2.380 12.719 2.869 1.00 0.00 C ATOM 434 O ASP A 31 -2.557 13.164 4.006 1.00 0.00 O ATOM 435 CB ASP A 31 -0.472 14.347 2.692 1.00 0.00 C ATOM 436 CG ASP A 31 0.610 13.891 3.654 1.00 0.00 C ATOM 437 OD1 ASP A 31 0.354 12.957 4.446 1.00 0.00 O ATOM 438 OD2 ASP A 31 1.717 14.467 3.615 1.00 0.00 O ATOM 0 H ASP A 31 -1.244 12.928 -0.062 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.490 12.342 1.939 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.028 14.984 1.926 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.200 14.955 3.230 1.00 0.00 H new ATOM 443 N LEU A 32 -3.191 11.823 2.312 1.00 0.00 N ATOM 444 CA LEU A 32 -4.355 11.301 3.017 1.00 0.00 C ATOM 445 C LEU A 32 -4.237 9.787 3.191 1.00 0.00 C ATOM 446 O LEU A 32 -5.175 9.040 2.899 1.00 0.00 O ATOM 447 CB LEU A 32 -5.639 11.654 2.261 1.00 0.00 C ATOM 448 CG LEU A 32 -6.261 13.003 2.633 1.00 0.00 C ATOM 449 CD1 LEU A 32 -5.593 14.132 1.862 1.00 0.00 C ATOM 450 CD2 LEU A 32 -7.757 12.985 2.366 1.00 0.00 C ATOM 0 H LEU A 32 -3.062 11.444 1.374 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.398 11.760 4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.425 11.652 1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.375 10.870 2.440 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.101 13.176 3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.049 15.082 2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.530 14.156 2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.721 13.968 0.792 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.186 13.950 2.635 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.936 12.790 1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.224 12.201 2.963 1.00 0.00 H new ATOM 462 N SER A 33 -3.079 9.340 3.672 1.00 0.00 N ATOM 463 CA SER A 33 -2.839 7.918 3.889 1.00 0.00 C ATOM 464 C SER A 33 -3.046 7.557 5.358 1.00 0.00 C ATOM 465 O SER A 33 -2.372 8.101 6.233 1.00 0.00 O ATOM 466 CB SER A 33 -1.416 7.555 3.453 1.00 0.00 C ATOM 467 OG SER A 33 -1.169 6.167 3.593 1.00 0.00 O ATOM 0 H SER A 33 -2.294 9.943 3.918 1.00 0.00 H new ATOM 0 HA SER A 33 -3.551 7.350 3.290 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.266 7.849 2.414 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.697 8.116 4.050 1.00 0.00 H new ATOM 0 HG SER A 33 -0.212 5.992 3.476 1.00 0.00 H new ATOM 473 N PRO A 34 -3.989 6.636 5.652 1.00 0.00 N ATOM 474 CA PRO A 34 -4.279 6.214 7.026 1.00 0.00 C ATOM 475 C PRO A 34 -3.331 5.125 7.536 1.00 0.00 C ATOM 476 O PRO A 34 -3.016 5.078 8.726 1.00 0.00 O ATOM 477 CB PRO A 34 -5.701 5.670 6.912 1.00 0.00 C ATOM 478 CG PRO A 34 -5.789 5.122 5.526 1.00 0.00 C ATOM 479 CD PRO A 34 -4.855 5.947 4.671 1.00 0.00 C ATOM 0 HA PRO A 34 -4.159 7.031 7.737 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.889 4.896 7.656 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.439 6.455 7.075 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.503 4.070 5.507 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.811 5.181 5.151 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.273 5.320 3.996 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.403 6.658 4.053 1.00 0.00 H new ATOM 487 N HIS A 35 -2.883 4.251 6.635 1.00 0.00 N ATOM 488 CA HIS A 35 -1.974 3.166 7.003 1.00 0.00 C ATOM 489 C HIS A 35 -0.536 3.664 7.119 1.00 0.00 C ATOM 490 O HIS A 35 0.180 3.292 8.050 1.00 0.00 O ATOM 491 CB HIS A 35 -2.052 2.030 5.979 1.00 0.00 C ATOM 492 CG HIS A 35 -3.360 1.294 5.993 1.00 0.00 C ATOM 493 ND1 HIS A 35 -3.945 0.776 4.858 1.00 0.00 N ATOM 494 CD2 HIS A 35 -4.196 0.989 7.015 1.00 0.00 C ATOM 495 CE1 HIS A 35 -5.082 0.186 5.179 1.00 0.00 C ATOM 496 NE2 HIS A 35 -5.258 0.300 6.480 1.00 0.00 N ATOM 0 H HIS A 35 -3.134 4.273 5.647 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.285 2.789 7.977 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.886 2.439 4.982 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.245 1.323 6.172 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.054 1.240 8.056 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.754 -0.307 4.492 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.053 -0.064 7.005 1.00 0.00 H new ATOM 505 N GLU A 36 -0.123 4.505 6.166 1.00 0.00 N ATOM 506 CA GLU A 36 1.232 5.061 6.149 1.00 0.00 C ATOM 507 C GLU A 36 2.281 3.958 6.298 1.00 0.00 C ATOM 508 O GLU A 36 2.991 3.890 7.305 1.00 0.00 O ATOM 509 CB GLU A 36 1.399 6.103 7.258 1.00 0.00 C ATOM 510 CG GLU A 36 0.363 7.214 7.221 1.00 0.00 C ATOM 511 CD GLU A 36 -0.083 7.644 8.605 1.00 0.00 C ATOM 512 OE1 GLU A 36 0.743 8.218 9.343 1.00 0.00 O ATOM 513 OE2 GLU A 36 -1.258 7.403 8.950 1.00 0.00 O ATOM 0 H GLU A 36 -0.711 4.816 5.393 1.00 0.00 H new ATOM 0 HA GLU A 36 1.383 5.547 5.185 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.346 5.602 8.225 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.393 6.544 7.182 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.777 8.074 6.694 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.504 6.878 6.652 1.00 0.00 H new ATOM 520 N VAL A 37 2.368 3.092 5.290 1.00 0.00 N ATOM 521 CA VAL A 37 3.322 1.987 5.303 1.00 0.00 C ATOM 522 C VAL A 37 4.231 2.022 4.074 1.00 0.00 C ATOM 523 O VAL A 37 3.835 2.508 3.011 1.00 0.00 O ATOM 524 CB VAL A 37 2.606 0.622 5.363 1.00 0.00 C ATOM 525 CG1 VAL A 37 1.880 0.456 6.690 1.00 0.00 C ATOM 526 CG2 VAL A 37 1.638 0.473 4.196 1.00 0.00 C ATOM 0 H VAL A 37 1.787 3.135 4.452 1.00 0.00 H new ATOM 0 HA VAL A 37 3.929 2.109 6.200 1.00 0.00 H new ATOM 0 HB VAL A 37 3.357 -0.164 5.285 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.381 -0.513 6.713 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.599 0.514 7.508 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.139 1.248 6.801 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.143 -0.496 4.256 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.891 1.266 4.239 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.187 0.543 3.257 1.00 0.00 H new ATOM 536 N THR A 38 5.448 1.500 4.229 1.00 0.00 N ATOM 537 CA THR A 38 6.420 1.464 3.137 1.00 0.00 C ATOM 538 C THR A 38 6.322 0.146 2.373 1.00 0.00 C ATOM 539 O THR A 38 6.485 -0.929 2.951 1.00 0.00 O ATOM 540 CB THR A 38 7.845 1.648 3.675 1.00 0.00 C ATOM 541 OG1 THR A 38 7.844 2.402 4.878 1.00 0.00 O ATOM 542 CG2 THR A 38 8.769 2.345 2.698 1.00 0.00 C ATOM 0 H THR A 38 5.784 1.095 5.103 1.00 0.00 H new ATOM 0 HA THR A 38 6.192 2.284 2.456 1.00 0.00 H new ATOM 0 HB THR A 38 8.215 0.637 3.847 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.764 2.504 5.201 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.760 2.443 3.141 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.838 1.759 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.375 3.335 2.468 1.00 0.00 H new ATOM 550 N VAL A 39 6.051 0.239 1.073 1.00 0.00 N ATOM 551 CA VAL A 39 5.928 -0.946 0.228 1.00 0.00 C ATOM 552 C VAL A 39 7.267 -1.324 -0.397 1.00 0.00 C ATOM 553 O VAL A 39 7.976 -0.472 -0.937 1.00 0.00 O ATOM 554 CB VAL A 39 4.882 -0.747 -0.889 1.00 0.00 C ATOM 555 CG1 VAL A 39 3.484 -0.681 -0.297 1.00 0.00 C ATOM 556 CG2 VAL A 39 5.182 0.502 -1.708 1.00 0.00 C ATOM 0 H VAL A 39 5.912 1.122 0.582 1.00 0.00 H new ATOM 0 HA VAL A 39 5.595 -1.756 0.877 1.00 0.00 H new ATOM 0 HB VAL A 39 4.935 -1.604 -1.561 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.757 -0.540 -1.097 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.268 -1.610 0.231 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.423 0.155 0.400 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.428 0.616 -2.487 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.166 1.376 -1.057 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.167 0.409 -2.166 1.00 0.00 H new ATOM 566 N LEU A 40 7.610 -2.607 -0.315 1.00 0.00 N ATOM 567 CA LEU A 40 8.865 -3.106 -0.868 1.00 0.00 C ATOM 568 C LEU A 40 8.637 -3.818 -2.198 1.00 0.00 C ATOM 569 O LEU A 40 7.729 -4.641 -2.323 1.00 0.00 O ATOM 570 CB LEU A 40 9.530 -4.075 0.112 1.00 0.00 C ATOM 571 CG LEU A 40 10.430 -3.436 1.173 1.00 0.00 C ATOM 572 CD1 LEU A 40 11.684 -2.859 0.537 1.00 0.00 C ATOM 573 CD2 LEU A 40 9.677 -2.362 1.949 1.00 0.00 C ATOM 0 H LEU A 40 7.034 -3.321 0.131 1.00 0.00 H new ATOM 0 HA LEU A 40 9.516 -2.248 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.749 -4.642 0.619 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.124 -4.789 -0.459 1.00 0.00 H new ATOM 0 HG LEU A 40 10.730 -4.214 1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 40 12.310 -2.410 1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 40 12.238 -3.654 0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 40 11.405 -2.098 -0.192 1.00 0.00 H new ATOM 0 HD21 LEU A 40 10.337 -1.923 2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.340 -1.586 1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.814 -2.808 2.444 1.00 0.00 H new ATOM 585 N VAL A 41 9.486 -3.518 -3.179 1.00 0.00 N ATOM 586 CA VAL A 41 9.394 -4.149 -4.491 1.00 0.00 C ATOM 587 C VAL A 41 10.452 -5.241 -4.600 1.00 0.00 C ATOM 588 O VAL A 41 11.621 -5.011 -4.286 1.00 0.00 O ATOM 589 CB VAL A 41 9.593 -3.129 -5.635 1.00 0.00 C ATOM 590 CG1 VAL A 41 9.100 -3.707 -6.953 1.00 0.00 C ATOM 591 CG2 VAL A 41 8.878 -1.820 -5.320 1.00 0.00 C ATOM 0 H VAL A 41 10.245 -2.842 -3.089 1.00 0.00 H new ATOM 0 HA VAL A 41 8.395 -4.573 -4.590 1.00 0.00 H new ATOM 0 HB VAL A 41 10.659 -2.920 -5.728 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.247 -2.976 -7.748 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.659 -4.613 -7.185 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.040 -3.946 -6.872 1.00 0.00 H new ATOM 0 HG21 VAL A 41 9.031 -1.116 -6.138 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.811 -2.008 -5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 41 9.280 -1.398 -4.399 1.00 0.00 H new ATOM 601 N ASP A 42 10.042 -6.434 -5.032 1.00 0.00 N ATOM 602 CA ASP A 42 10.971 -7.547 -5.155 1.00 0.00 C ATOM 603 C ASP A 42 12.037 -7.240 -6.191 1.00 0.00 C ATOM 604 O ASP A 42 11.730 -7.026 -7.360 1.00 0.00 O ATOM 605 CB ASP A 42 10.226 -8.833 -5.537 1.00 0.00 C ATOM 606 CG ASP A 42 9.475 -8.732 -6.860 1.00 0.00 C ATOM 607 OD1 ASP A 42 8.815 -7.699 -7.107 1.00 0.00 O ATOM 608 OD2 ASP A 42 9.547 -9.696 -7.649 1.00 0.00 O ATOM 0 H ASP A 42 9.081 -6.649 -5.299 1.00 0.00 H new ATOM 0 HA ASP A 42 11.452 -7.694 -4.188 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.941 -9.654 -5.596 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.519 -9.083 -4.746 1.00 0.00 H new ATOM 613 N GLY A 43 13.286 -7.239 -5.735 1.00 0.00 N ATOM 614 CA GLY A 43 14.441 -6.965 -6.588 1.00 0.00 C ATOM 615 C GLY A 43 14.173 -6.063 -7.792 1.00 0.00 C ATOM 616 O GLY A 43 14.761 -6.267 -8.856 1.00 0.00 O ATOM 0 H GLY A 43 13.528 -7.428 -4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.219 -6.506 -5.979 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.837 -7.914 -6.949 1.00 0.00 H new ATOM 620 N ARG A 44 13.291 -5.070 -7.640 1.00 0.00 N ATOM 621 CA ARG A 44 12.966 -4.160 -8.736 1.00 0.00 C ATOM 622 C ARG A 44 12.987 -2.705 -8.268 1.00 0.00 C ATOM 623 O ARG A 44 12.235 -2.336 -7.364 1.00 0.00 O ATOM 624 CB ARG A 44 11.594 -4.501 -9.325 1.00 0.00 C ATOM 625 CG ARG A 44 11.520 -5.883 -9.963 1.00 0.00 C ATOM 626 CD ARG A 44 11.828 -5.839 -11.451 1.00 0.00 C ATOM 627 NE ARG A 44 10.976 -4.888 -12.166 1.00 0.00 N ATOM 628 CZ ARG A 44 11.371 -3.677 -12.570 1.00 0.00 C ATOM 629 NH1 ARG A 44 12.603 -3.240 -12.309 1.00 0.00 N ATOM 630 NH2 ARG A 44 10.527 -2.892 -13.227 1.00 0.00 N ATOM 0 H ARG A 44 12.792 -4.879 -6.771 1.00 0.00 H new ATOM 0 HA ARG A 44 13.725 -4.282 -9.509 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.845 -4.436 -8.536 1.00 0.00 H new ATOM 0 HB3 ARG A 44 11.335 -3.752 -10.073 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.225 -6.550 -9.466 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.525 -6.300 -9.811 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.874 -5.567 -11.596 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.696 -6.834 -11.877 1.00 0.00 H new ATOM 0 HE ARG A 44 10.017 -5.168 -12.370 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.256 -3.832 -11.796 1.00 0.00 H new ATOM 0 HH12 ARG A 44 12.893 -2.314 -12.623 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.579 -3.213 -13.423 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.826 -1.967 -13.536 1.00 0.00 H new ATOM 644 N PRO A 45 13.839 -1.853 -8.876 1.00 0.00 N ATOM 645 CA PRO A 45 13.929 -0.434 -8.506 1.00 0.00 C ATOM 646 C PRO A 45 12.577 0.275 -8.611 1.00 0.00 C ATOM 647 O PRO A 45 12.108 0.875 -7.643 1.00 0.00 O ATOM 648 CB PRO A 45 14.925 0.145 -9.517 1.00 0.00 C ATOM 649 CG PRO A 45 15.715 -1.025 -9.990 1.00 0.00 C ATOM 650 CD PRO A 45 14.772 -2.196 -9.966 1.00 0.00 C ATOM 0 HA PRO A 45 14.241 -0.302 -7.470 1.00 0.00 H new ATOM 0 HB2 PRO A 45 14.410 0.634 -10.344 1.00 0.00 H new ATOM 0 HB3 PRO A 45 15.567 0.894 -9.054 1.00 0.00 H new ATOM 0 HG2 PRO A 45 16.101 -0.855 -10.995 1.00 0.00 H new ATOM 0 HG3 PRO A 45 16.575 -1.203 -9.344 1.00 0.00 H new ATOM 0 HD2 PRO A 45 14.254 -2.316 -10.917 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.296 -3.131 -9.769 1.00 0.00 H new ATOM 658 N VAL A 46 11.955 0.190 -9.792 1.00 0.00 N ATOM 659 CA VAL A 46 10.651 0.812 -10.035 1.00 0.00 C ATOM 660 C VAL A 46 9.914 0.108 -11.174 1.00 0.00 C ATOM 661 O VAL A 46 10.545 -0.401 -12.103 1.00 0.00 O ATOM 662 CB VAL A 46 10.781 2.314 -10.382 1.00 0.00 C ATOM 663 CG1 VAL A 46 11.065 3.135 -9.133 1.00 0.00 C ATOM 664 CG2 VAL A 46 11.859 2.539 -11.434 1.00 0.00 C ATOM 0 H VAL A 46 12.337 -0.306 -10.597 1.00 0.00 H new ATOM 0 HA VAL A 46 10.084 0.713 -9.109 1.00 0.00 H new ATOM 0 HB VAL A 46 9.830 2.647 -10.798 1.00 0.00 H new ATOM 0 HG11 VAL A 46 11.152 4.188 -9.402 1.00 0.00 H new ATOM 0 HG12 VAL A 46 10.249 3.009 -8.421 1.00 0.00 H new ATOM 0 HG13 VAL A 46 11.997 2.798 -8.680 1.00 0.00 H new ATOM 0 HG21 VAL A 46 11.930 3.603 -11.660 1.00 0.00 H new ATOM 0 HG22 VAL A 46 12.817 2.184 -11.055 1.00 0.00 H new ATOM 0 HG23 VAL A 46 11.602 1.992 -12.341 1.00 0.00 H new ATOM 674 N PRO A 47 8.565 0.071 -11.120 1.00 0.00 N ATOM 675 CA PRO A 47 7.744 -0.571 -12.155 1.00 0.00 C ATOM 676 C PRO A 47 7.730 0.224 -13.462 1.00 0.00 C ATOM 677 O PRO A 47 6.772 0.942 -13.755 1.00 0.00 O ATOM 678 CB PRO A 47 6.348 -0.608 -11.528 1.00 0.00 C ATOM 679 CG PRO A 47 6.335 0.543 -10.583 1.00 0.00 C ATOM 680 CD PRO A 47 7.735 0.656 -10.046 1.00 0.00 C ATOM 0 HA PRO A 47 8.126 -1.554 -12.429 1.00 0.00 H new ATOM 0 HB2 PRO A 47 5.570 -0.509 -12.285 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.170 -1.550 -11.009 1.00 0.00 H new ATOM 0 HG2 PRO A 47 6.037 1.461 -11.090 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.620 0.378 -9.777 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.007 1.693 -9.849 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.850 0.112 -9.108 1.00 0.00 H new ATOM 688 N GLU A 48 8.803 0.091 -14.238 1.00 0.00 N ATOM 689 CA GLU A 48 8.926 0.794 -15.515 1.00 0.00 C ATOM 690 C GLU A 48 7.925 0.254 -16.537 1.00 0.00 C ATOM 691 O GLU A 48 7.394 1.008 -17.353 1.00 0.00 O ATOM 692 CB GLU A 48 10.352 0.668 -16.062 1.00 0.00 C ATOM 693 CG GLU A 48 11.431 0.937 -15.024 1.00 0.00 C ATOM 694 CD GLU A 48 12.756 1.344 -15.643 1.00 0.00 C ATOM 695 OE1 GLU A 48 13.334 0.535 -16.400 1.00 0.00 O ATOM 696 OE2 GLU A 48 13.218 2.468 -15.365 1.00 0.00 O ATOM 0 H GLU A 48 9.602 -0.498 -14.005 1.00 0.00 H new ATOM 0 HA GLU A 48 8.706 1.847 -15.340 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.490 -0.335 -16.465 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.476 1.364 -16.891 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.093 1.725 -14.351 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.578 0.042 -14.419 1.00 0.00 H new ATOM 703 N ASP A 49 7.671 -1.055 -16.484 1.00 0.00 N ATOM 704 CA ASP A 49 6.732 -1.691 -17.403 1.00 0.00 C ATOM 705 C ASP A 49 5.306 -1.688 -16.846 1.00 0.00 C ATOM 706 O ASP A 49 4.346 -1.859 -17.601 1.00 0.00 O ATOM 707 CB ASP A 49 7.171 -3.132 -17.695 1.00 0.00 C ATOM 708 CG ASP A 49 7.932 -3.260 -19.003 1.00 0.00 C ATOM 709 OD1 ASP A 49 8.663 -2.314 -19.367 1.00 0.00 O ATOM 710 OD2 ASP A 49 7.797 -4.312 -19.662 1.00 0.00 O ATOM 0 H ASP A 49 8.103 -1.692 -15.815 1.00 0.00 H new ATOM 0 HA ASP A 49 6.734 -1.114 -18.328 1.00 0.00 H new ATOM 0 HB2 ASP A 49 7.798 -3.489 -16.878 1.00 0.00 H new ATOM 0 HB3 ASP A 49 6.292 -3.776 -17.726 1.00 0.00 H new ATOM 715 N GLN A 50 5.169 -1.489 -15.529 1.00 0.00 N ATOM 716 CA GLN A 50 3.858 -1.467 -14.883 1.00 0.00 C ATOM 717 C GLN A 50 3.110 -2.779 -15.123 1.00 0.00 C ATOM 718 O GLN A 50 2.067 -2.808 -15.784 1.00 0.00 O ATOM 719 CB GLN A 50 3.035 -0.282 -15.397 1.00 0.00 C ATOM 720 CG GLN A 50 1.849 0.061 -14.509 1.00 0.00 C ATOM 721 CD GLN A 50 0.524 -0.066 -15.230 1.00 0.00 C ATOM 722 OE1 GLN A 50 -0.357 -0.813 -14.805 1.00 0.00 O ATOM 723 NE2 GLN A 50 0.373 0.665 -16.329 1.00 0.00 N ATOM 0 H GLN A 50 5.953 -1.341 -14.893 1.00 0.00 H new ATOM 0 HA GLN A 50 4.007 -1.353 -13.809 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.682 0.591 -15.480 1.00 0.00 H new ATOM 0 HB3 GLN A 50 2.675 -0.508 -16.401 1.00 0.00 H new ATOM 0 HG2 GLN A 50 1.849 -0.596 -13.639 1.00 0.00 H new ATOM 0 HG3 GLN A 50 1.960 1.080 -14.139 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.129 1.271 -16.646 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.499 0.620 -16.856 1.00 0.00 H new ATOM 732 N SER A 51 3.658 -3.867 -14.582 1.00 0.00 N ATOM 733 CA SER A 51 3.059 -5.189 -14.733 1.00 0.00 C ATOM 734 C SER A 51 1.835 -5.343 -13.836 1.00 0.00 C ATOM 735 O SER A 51 1.956 -5.372 -12.609 1.00 0.00 O ATOM 736 CB SER A 51 4.087 -6.273 -14.403 1.00 0.00 C ATOM 737 OG SER A 51 3.939 -7.395 -15.254 1.00 0.00 O ATOM 0 H SER A 51 4.518 -3.856 -14.034 1.00 0.00 H new ATOM 0 HA SER A 51 2.739 -5.299 -15.769 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.093 -5.867 -14.504 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.972 -6.583 -13.364 1.00 0.00 H new ATOM 0 HG SER A 51 4.609 -8.072 -15.023 1.00 0.00 H new ATOM 743 N VAL A 52 0.657 -5.440 -14.461 1.00 0.00 N ATOM 744 CA VAL A 52 -0.608 -5.594 -13.734 1.00 0.00 C ATOM 745 C VAL A 52 -0.961 -4.323 -12.953 1.00 0.00 C ATOM 746 O VAL A 52 -0.082 -3.538 -12.591 1.00 0.00 O ATOM 747 CB VAL A 52 -0.570 -6.795 -12.759 1.00 0.00 C ATOM 748 CG1 VAL A 52 -1.966 -7.118 -12.243 1.00 0.00 C ATOM 749 CG2 VAL A 52 0.047 -8.018 -13.428 1.00 0.00 C ATOM 0 H VAL A 52 0.553 -5.414 -15.475 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.375 -5.778 -14.486 1.00 0.00 H new ATOM 0 HB VAL A 52 0.054 -6.518 -11.909 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.914 -7.966 -11.560 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.369 -6.252 -11.718 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.615 -7.368 -13.082 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.063 -8.849 -12.723 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -0.546 -8.293 -14.300 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.066 -7.787 -13.740 1.00 0.00 H new ATOM 759 N GLU A 53 -2.255 -4.131 -12.696 1.00 0.00 N ATOM 760 CA GLU A 53 -2.724 -2.962 -11.956 1.00 0.00 C ATOM 761 C GLU A 53 -2.235 -3.001 -10.508 1.00 0.00 C ATOM 762 O GLU A 53 -1.779 -1.987 -9.976 1.00 0.00 O ATOM 763 CB GLU A 53 -4.256 -2.870 -11.997 1.00 0.00 C ATOM 764 CG GLU A 53 -4.978 -4.054 -11.362 1.00 0.00 C ATOM 765 CD GLU A 53 -6.487 -3.964 -11.503 1.00 0.00 C ATOM 766 OE1 GLU A 53 -7.047 -2.880 -11.231 1.00 0.00 O ATOM 767 OE2 GLU A 53 -7.108 -4.977 -11.887 1.00 0.00 O ATOM 0 H GLU A 53 -2.995 -4.769 -12.989 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.310 -2.075 -12.435 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.566 -1.957 -11.489 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.574 -2.781 -13.036 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.628 -4.978 -11.824 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.719 -4.108 -10.305 1.00 0.00 H new ATOM 774 N VAL A 54 -2.330 -4.173 -9.877 1.00 0.00 N ATOM 775 CA VAL A 54 -1.895 -4.339 -8.493 1.00 0.00 C ATOM 776 C VAL A 54 -0.608 -5.157 -8.408 1.00 0.00 C ATOM 777 O VAL A 54 -0.243 -5.865 -9.352 1.00 0.00 O ATOM 778 CB VAL A 54 -2.988 -5.013 -7.629 1.00 0.00 C ATOM 779 CG1 VAL A 54 -4.266 -4.187 -7.641 1.00 0.00 C ATOM 780 CG2 VAL A 54 -3.261 -6.432 -8.113 1.00 0.00 C ATOM 0 H VAL A 54 -2.705 -5.020 -10.304 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.707 -3.339 -8.103 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.625 -5.068 -6.603 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -5.022 -4.678 -7.028 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.061 -3.194 -7.240 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.631 -4.097 -8.664 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.032 -6.886 -7.491 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.599 -6.404 -9.149 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.347 -7.022 -8.046 1.00 0.00 H new ATOM 790 N ASP A 55 0.073 -5.059 -7.267 1.00 0.00 N ATOM 791 CA ASP A 55 1.320 -5.785 -7.046 1.00 0.00 C ATOM 792 C ASP A 55 1.473 -6.157 -5.574 1.00 0.00 C ATOM 793 O ASP A 55 0.929 -5.483 -4.699 1.00 0.00 O ATOM 794 CB ASP A 55 2.513 -4.938 -7.501 1.00 0.00 C ATOM 795 CG ASP A 55 3.821 -5.704 -7.464 1.00 0.00 C ATOM 796 OD1 ASP A 55 4.092 -6.468 -8.412 1.00 0.00 O ATOM 797 OD2 ASP A 55 4.575 -5.541 -6.482 1.00 0.00 O ATOM 0 H ASP A 55 -0.221 -4.481 -6.479 1.00 0.00 H new ATOM 0 HA ASP A 55 1.292 -6.703 -7.634 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.334 -4.581 -8.515 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.593 -4.058 -6.863 1.00 0.00 H new ATOM 802 N ARG A 56 2.225 -7.224 -5.303 1.00 0.00 N ATOM 803 CA ARG A 56 2.448 -7.671 -3.930 1.00 0.00 C ATOM 804 C ARG A 56 3.752 -7.090 -3.392 1.00 0.00 C ATOM 805 O ARG A 56 4.810 -7.235 -4.008 1.00 0.00 O ATOM 806 CB ARG A 56 2.478 -9.201 -3.858 1.00 0.00 C ATOM 807 CG ARG A 56 1.933 -9.753 -2.546 1.00 0.00 C ATOM 808 CD ARG A 56 1.969 -11.277 -2.504 1.00 0.00 C ATOM 809 NE ARG A 56 1.080 -11.882 -3.500 1.00 0.00 N ATOM 810 CZ ARG A 56 0.918 -13.200 -3.659 1.00 0.00 C ATOM 811 NH1 ARG A 56 1.570 -14.063 -2.881 1.00 0.00 N ATOM 812 NH2 ARG A 56 0.097 -13.658 -4.596 1.00 0.00 N ATOM 0 H ARG A 56 2.688 -7.792 -6.013 1.00 0.00 H new ATOM 0 HA ARG A 56 1.623 -7.315 -3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.897 -9.608 -4.685 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.504 -9.544 -3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.516 -9.354 -1.716 1.00 0.00 H new ATOM 0 HG3 ARG A 56 0.907 -9.411 -2.408 1.00 0.00 H new ATOM 0 HD2 ARG A 56 2.990 -11.619 -2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 56 1.682 -11.618 -1.509 1.00 0.00 H new ATOM 0 HE ARG A 56 0.552 -11.259 -4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 56 2.200 -13.720 -2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.439 -15.066 -3.011 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -0.410 -13.005 -5.194 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -0.027 -14.663 -4.718 1.00 0.00 H new ATOM 826 N VAL A 57 3.666 -6.421 -2.244 1.00 0.00 N ATOM 827 CA VAL A 57 4.835 -5.800 -1.626 1.00 0.00 C ATOM 828 C VAL A 57 4.908 -6.094 -0.125 1.00 0.00 C ATOM 829 O VAL A 57 3.946 -6.579 0.471 1.00 0.00 O ATOM 830 CB VAL A 57 4.832 -4.271 -1.842 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.066 -3.929 -3.307 1.00 0.00 C ATOM 832 CG2 VAL A 57 3.527 -3.659 -1.351 1.00 0.00 C ATOM 0 H VAL A 57 2.798 -6.295 -1.723 1.00 0.00 H new ATOM 0 HA VAL A 57 5.710 -6.233 -2.110 1.00 0.00 H new ATOM 0 HB VAL A 57 5.650 -3.847 -1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 57 5.059 -2.846 -3.433 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.031 -4.325 -3.624 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.276 -4.370 -3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.547 -2.581 -1.513 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.692 -4.093 -1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.407 -3.864 -0.287 1.00 0.00 H new ATOM 842 N LYS A 58 6.062 -5.797 0.475 1.00 0.00 N ATOM 843 CA LYS A 58 6.277 -6.021 1.907 1.00 0.00 C ATOM 844 C LYS A 58 6.174 -4.706 2.676 1.00 0.00 C ATOM 845 O LYS A 58 6.641 -3.667 2.203 1.00 0.00 O ATOM 846 CB LYS A 58 7.651 -6.659 2.153 1.00 0.00 C ATOM 847 CG LYS A 58 7.925 -7.888 1.298 1.00 0.00 C ATOM 848 CD LYS A 58 8.354 -7.509 -0.113 1.00 0.00 C ATOM 849 CE LYS A 58 9.111 -8.638 -0.794 1.00 0.00 C ATOM 850 NZ LYS A 58 10.583 -8.400 -0.808 1.00 0.00 N ATOM 0 H LYS A 58 6.866 -5.399 -0.011 1.00 0.00 H new ATOM 0 HA LYS A 58 5.503 -6.701 2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.425 -5.916 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.729 -6.936 3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.704 -8.490 1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 58 7.029 -8.506 1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.475 -7.252 -0.704 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.983 -6.620 -0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.901 -9.576 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.753 -8.748 -1.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 11.059 -9.194 -1.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.787 -7.519 -1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.931 -8.321 0.169 1.00 0.00 H new ATOM 864 N VAL A 59 5.568 -4.756 3.862 1.00 0.00 N ATOM 865 CA VAL A 59 5.413 -3.564 4.694 1.00 0.00 C ATOM 866 C VAL A 59 6.251 -3.662 5.965 1.00 0.00 C ATOM 867 O VAL A 59 6.223 -4.678 6.664 1.00 0.00 O ATOM 868 CB VAL A 59 3.938 -3.312 5.079 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.185 -2.668 3.925 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.258 -4.603 5.513 1.00 0.00 C ATOM 0 H VAL A 59 5.178 -5.607 4.267 1.00 0.00 H new ATOM 0 HA VAL A 59 5.763 -2.725 4.093 1.00 0.00 H new ATOM 0 HB VAL A 59 3.923 -2.624 5.925 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.148 -2.499 4.216 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.651 -1.716 3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.215 -3.328 3.058 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.221 -4.397 5.778 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.287 -5.322 4.695 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.778 -5.016 6.377 1.00 0.00 H new ATOM 880 N LEU A 60 6.996 -2.596 6.258 1.00 0.00 N ATOM 881 CA LEU A 60 7.845 -2.556 7.444 1.00 0.00 C ATOM 882 C LEU A 60 7.207 -1.711 8.543 1.00 0.00 C ATOM 883 O LEU A 60 6.913 -0.530 8.341 1.00 0.00 O ATOM 884 CB LEU A 60 9.227 -2.001 7.091 1.00 0.00 C ATOM 885 CG LEU A 60 10.299 -3.058 6.816 1.00 0.00 C ATOM 886 CD1 LEU A 60 10.388 -3.353 5.326 1.00 0.00 C ATOM 887 CD2 LEU A 60 11.648 -2.601 7.355 1.00 0.00 C ATOM 0 H LEU A 60 7.027 -1.750 5.689 1.00 0.00 H new ATOM 0 HA LEU A 60 7.956 -3.575 7.815 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.132 -1.364 6.211 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.566 -1.366 7.909 1.00 0.00 H new ATOM 0 HG LEU A 60 10.018 -3.977 7.330 1.00 0.00 H new ATOM 0 HD11 LEU A 60 11.155 -4.107 5.150 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.427 -3.724 4.970 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.646 -2.440 4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 60 12.399 -3.364 7.151 1.00 0.00 H new ATOM 0 HD22 LEU A 60 11.937 -1.669 6.869 1.00 0.00 H new ATOM 0 HD23 LEU A 60 11.575 -2.442 8.431 1.00 0.00 H new ATOM 899 N ARG A 61 6.998 -2.324 9.707 1.00 0.00 N ATOM 900 CA ARG A 61 6.397 -1.633 10.845 1.00 0.00 C ATOM 901 C ARG A 61 7.339 -1.644 12.049 1.00 0.00 C ATOM 902 O ARG A 61 7.649 -0.594 12.611 1.00 0.00 O ATOM 903 CB ARG A 61 5.058 -2.280 11.216 1.00 0.00 C ATOM 904 CG ARG A 61 3.862 -1.361 11.019 1.00 0.00 C ATOM 905 CD ARG A 61 2.730 -1.695 11.978 1.00 0.00 C ATOM 906 NE ARG A 61 1.539 -2.180 11.279 1.00 0.00 N ATOM 907 CZ ARG A 61 0.668 -1.389 10.643 1.00 0.00 C ATOM 908 NH1 ARG A 61 0.853 -0.071 10.605 1.00 0.00 N ATOM 909 NH2 ARG A 61 -0.392 -1.920 10.044 1.00 0.00 N ATOM 0 H ARG A 61 7.237 -3.299 9.886 1.00 0.00 H new ATOM 0 HA ARG A 61 6.220 -0.597 10.557 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.919 -3.178 10.614 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.094 -2.597 12.258 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.170 -0.326 11.167 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.505 -1.444 9.992 1.00 0.00 H new ATOM 0 HD2 ARG A 61 3.067 -2.452 12.686 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.473 -0.808 12.558 1.00 0.00 H new ATOM 0 HE ARG A 61 1.362 -3.185 11.277 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.664 0.344 11.063 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.183 0.524 10.117 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.540 -2.929 10.070 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.058 -1.319 9.558 1.00 0.00 H new ATOM 923 N LEU A 62 7.790 -2.839 12.437 1.00 0.00 N ATOM 924 CA LEU A 62 8.698 -2.989 13.572 1.00 0.00 C ATOM 925 C LEU A 62 10.029 -3.594 13.128 1.00 0.00 C ATOM 926 O LEU A 62 10.193 -4.818 13.103 1.00 0.00 O ATOM 927 CB LEU A 62 8.053 -3.862 14.659 1.00 0.00 C ATOM 928 CG LEU A 62 8.083 -3.278 16.074 1.00 0.00 C ATOM 929 CD1 LEU A 62 9.516 -3.040 16.531 1.00 0.00 C ATOM 930 CD2 LEU A 62 7.274 -1.987 16.138 1.00 0.00 C ATOM 0 H LEU A 62 7.540 -3.716 11.980 1.00 0.00 H new ATOM 0 HA LEU A 62 8.893 -1.999 13.985 1.00 0.00 H new ATOM 0 HB2 LEU A 62 7.015 -4.048 14.383 1.00 0.00 H new ATOM 0 HB3 LEU A 62 8.558 -4.828 14.672 1.00 0.00 H new ATOM 0 HG LEU A 62 7.628 -4.001 16.751 1.00 0.00 H new ATOM 0 HD11 LEU A 62 9.512 -2.625 17.539 1.00 0.00 H new ATOM 0 HD12 LEU A 62 10.060 -3.985 16.530 1.00 0.00 H new ATOM 0 HD13 LEU A 62 10.003 -2.340 15.852 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.307 -1.587 17.151 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.696 -1.258 15.446 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.240 -2.192 15.862 1.00 0.00 H new ATOM 942 N ILE A 63 10.979 -2.728 12.775 1.00 0.00 N ATOM 943 CA ILE A 63 12.299 -3.170 12.330 1.00 0.00 C ATOM 944 C ILE A 63 13.210 -3.480 13.522 1.00 0.00 C ATOM 945 O ILE A 63 13.128 -2.827 14.564 1.00 0.00 O ATOM 946 CB ILE A 63 12.970 -2.111 11.419 1.00 0.00 C ATOM 947 CG1 ILE A 63 14.307 -2.626 10.872 1.00 0.00 C ATOM 948 CG2 ILE A 63 13.166 -0.798 12.168 1.00 0.00 C ATOM 949 CD1 ILE A 63 14.166 -3.786 9.908 1.00 0.00 C ATOM 0 H ILE A 63 10.858 -1.715 12.789 1.00 0.00 H new ATOM 0 HA ILE A 63 12.154 -4.083 11.753 1.00 0.00 H new ATOM 0 HB ILE A 63 12.307 -1.927 10.574 1.00 0.00 H new ATOM 0 HG12 ILE A 63 14.823 -1.808 10.369 1.00 0.00 H new ATOM 0 HG13 ILE A 63 14.936 -2.934 11.707 1.00 0.00 H new ATOM 0 HG21 ILE A 63 13.639 -0.070 11.509 1.00 0.00 H new ATOM 0 HG22 ILE A 63 12.198 -0.417 12.495 1.00 0.00 H new ATOM 0 HG23 ILE A 63 13.802 -0.966 13.037 1.00 0.00 H new ATOM 0 HD11 ILE A 63 15.153 -4.095 9.564 1.00 0.00 H new ATOM 0 HD12 ILE A 63 13.679 -4.621 10.412 1.00 0.00 H new ATOM 0 HD13 ILE A 63 13.564 -3.478 9.053 1.00 0.00 H new ATOM 961 N LYS A 64 14.075 -4.483 13.358 1.00 0.00 N ATOM 962 CA LYS A 64 15.000 -4.885 14.415 1.00 0.00 C ATOM 963 C LYS A 64 16.406 -5.112 13.857 1.00 0.00 C ATOM 964 O LYS A 64 16.573 -5.412 12.673 1.00 0.00 O ATOM 965 CB LYS A 64 14.497 -6.161 15.097 1.00 0.00 C ATOM 966 CG LYS A 64 15.036 -6.355 16.506 1.00 0.00 C ATOM 967 CD LYS A 64 14.635 -7.706 17.075 1.00 0.00 C ATOM 968 CE LYS A 64 13.244 -7.664 17.689 1.00 0.00 C ATOM 969 NZ LYS A 64 12.782 -9.014 18.118 1.00 0.00 N ATOM 0 H LYS A 64 14.153 -5.031 12.501 1.00 0.00 H new ATOM 0 HA LYS A 64 15.048 -4.080 15.148 1.00 0.00 H new ATOM 0 HB2 LYS A 64 13.408 -6.137 15.134 1.00 0.00 H new ATOM 0 HB3 LYS A 64 14.776 -7.022 14.489 1.00 0.00 H new ATOM 0 HG2 LYS A 64 16.123 -6.272 16.496 1.00 0.00 H new ATOM 0 HG3 LYS A 64 14.662 -5.561 17.152 1.00 0.00 H new ATOM 0 HD2 LYS A 64 14.662 -8.457 16.285 1.00 0.00 H new ATOM 0 HD3 LYS A 64 15.358 -8.012 17.831 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.247 -6.992 18.547 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.540 -7.253 16.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.830 -8.940 18.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.754 -9.649 17.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.439 -9.396 18.828 1.00 0.00 H new ATOM 983 N GLY A 65 17.410 -4.967 14.724 1.00 0.00 N ATOM 984 CA GLY A 65 18.791 -5.158 14.310 1.00 0.00 C ATOM 985 C GLY A 65 19.586 -3.867 14.336 1.00 0.00 C ATOM 986 O GLY A 65 20.524 -3.727 15.123 1.00 0.00 O ATOM 0 H GLY A 65 17.290 -4.720 15.706 1.00 0.00 H new ATOM 0 HA2 GLY A 65 19.266 -5.888 14.966 1.00 0.00 H new ATOM 0 HA3 GLY A 65 18.811 -5.574 13.303 1.00 0.00 H new ATOM 990 N GLY A 66 19.207 -2.923 13.475 1.00 0.00 N ATOM 991 CA GLY A 66 19.894 -1.644 13.415 1.00 0.00 C ATOM 992 C GLY A 66 19.042 -0.556 12.790 1.00 0.00 C ATOM 993 O GLY A 66 18.529 -0.773 11.670 1.00 0.00 O ATOM 0 H GLY A 66 18.434 -3.023 12.817 1.00 0.00 H new ATOM 0 HA2 GLY A 66 20.182 -1.342 14.422 1.00 0.00 H new ATOM 0 HA3 GLY A 66 20.814 -1.756 12.841 1.00 0.00 H new TER 997 GLY A 66