USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 483 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 26 ASN : amide:sc= -0.515 K(o=-0.51,f=1.1) USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.00873 USER MOD Set 2.1: A 17 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 32 HIS : no HE2:sc= -3.37! C(o=-3.4!,f=-3.9!) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0525 (180deg=0) USER MOD Single : A 8 TYR OH : rot 130:sc= -0.61 USER MOD Single : A 11 GLN : amide:sc= -3.21 K(o=-3.2,f=-5.4!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0614 X(o=-0.061,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.693 K(o=-0.69,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.333 X(o=-0.33,f=-0.0015) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -169:sc= 1.55 (180deg=1.23) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.413 USER MOD Single : A 47 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.13) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -108:sc= 0.115 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -138:sc= -0.122 (180deg=-1.08) USER MOD Single : A 65 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0472) USER MOD Single : A 67 HIS : no HD1:sc=-0.00804 X(o=-0.008,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.555 0.624 1.129 1.00 65.20 N ATOM 2 CA GLY A 1 3.028 0.433 -0.229 1.00 3.41 C ATOM 3 C GLY A 1 3.086 1.732 -1.009 1.00 71.31 C ATOM 4 O GLY A 1 3.156 2.812 -0.424 1.00 21.23 O ATOM 0 H1 GLY A 1 3.233 0.203 1.795 1.00 65.20 H new ATOM 0 H2 GLY A 1 2.463 1.641 1.325 1.00 65.20 H new ATOM 0 H3 GLY A 1 1.629 0.165 1.242 1.00 65.20 H new ATOM 0 HA2 GLY A 1 4.020 -0.018 -0.205 1.00 3.41 H new ATOM 0 HA3 GLY A 1 2.371 -0.268 -0.744 1.00 3.41 H new ATOM 8 N GLU A 2 3.059 1.626 -2.334 1.00 21.04 N ATOM 9 CA GLU A 2 3.113 2.802 -3.195 1.00 40.32 C ATOM 10 C GLU A 2 1.974 3.765 -2.872 1.00 54.04 C ATOM 11 O GLU A 2 0.829 3.350 -2.695 1.00 10.34 O ATOM 12 CB GLU A 2 3.044 2.389 -4.666 1.00 1.11 C ATOM 13 CG GLU A 2 1.687 1.849 -5.085 1.00 53.43 C ATOM 14 CD GLU A 2 1.653 1.414 -6.536 1.00 3.41 C ATOM 15 OE1 GLU A 2 1.519 2.292 -7.415 1.00 62.15 O ATOM 16 OE2 GLU A 2 1.761 0.198 -6.795 1.00 65.32 O1- ATOM 0 H GLU A 2 3.000 0.739 -2.834 1.00 21.04 H new ATOM 0 HA GLU A 2 4.060 3.311 -3.012 1.00 40.32 H new ATOM 0 HB2 GLU A 2 3.291 3.250 -5.288 1.00 1.11 H new ATOM 0 HB3 GLU A 2 3.802 1.630 -4.857 1.00 1.11 H new ATOM 0 HG2 GLU A 2 1.426 1.002 -4.450 1.00 53.43 H new ATOM 0 HG3 GLU A 2 0.929 2.616 -4.922 1.00 53.43 H new ATOM 23 N GLU A 3 2.297 5.052 -2.797 1.00 31.33 N ATOM 24 CA GLU A 3 1.301 6.074 -2.495 1.00 74.33 C ATOM 25 C GLU A 3 1.851 7.469 -2.776 1.00 15.31 C ATOM 26 O GLU A 3 2.947 7.817 -2.337 1.00 33.44 O ATOM 27 CB GLU A 3 0.862 5.971 -1.033 1.00 41.00 C ATOM 28 CG GLU A 3 2.011 6.064 -0.043 1.00 12.42 C ATOM 29 CD GLU A 3 1.599 5.687 1.366 1.00 3.15 C ATOM 30 OE1 GLU A 3 1.357 4.486 1.612 1.00 24.20 O ATOM 31 OE2 GLU A 3 1.518 6.591 2.224 1.00 64.54 O1- ATOM 0 H GLU A 3 3.240 5.412 -2.941 1.00 31.33 H new ATOM 0 HA GLU A 3 0.438 5.907 -3.139 1.00 74.33 H new ATOM 0 HB2 GLU A 3 0.146 6.765 -0.821 1.00 41.00 H new ATOM 0 HB3 GLU A 3 0.342 5.025 -0.885 1.00 41.00 H new ATOM 0 HG2 GLU A 3 2.820 5.410 -0.368 1.00 12.42 H new ATOM 0 HG3 GLU A 3 2.404 7.081 -0.043 1.00 12.42 H new ATOM 38 N VAL A 4 1.079 8.265 -3.511 1.00 5.35 N ATOM 39 CA VAL A 4 1.487 9.623 -3.850 1.00 45.52 C ATOM 40 C VAL A 4 0.305 10.583 -3.793 1.00 52.14 C ATOM 41 O VAL A 4 -0.851 10.158 -3.768 1.00 72.32 O ATOM 42 CB VAL A 4 2.117 9.685 -5.255 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.490 9.031 -5.254 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.204 9.027 -6.277 1.00 74.25 C ATOM 0 H VAL A 4 0.169 7.993 -3.882 1.00 5.35 H new ATOM 0 HA VAL A 4 2.231 9.923 -3.112 1.00 45.52 H new ATOM 0 HB VAL A 4 2.241 10.732 -5.533 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.919 9.084 -6.255 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.141 9.552 -4.552 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.396 7.987 -4.955 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.664 9.080 -7.264 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.047 7.983 -6.005 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.245 9.546 -6.296 1.00 74.25 H new ATOM 54 N ARG A 5 0.600 11.878 -3.772 1.00 24.13 N ATOM 55 CA ARG A 5 -0.440 12.899 -3.717 1.00 15.21 C ATOM 56 C ARG A 5 0.026 14.186 -4.390 1.00 32.42 C ATOM 57 O ARG A 5 1.225 14.409 -4.565 1.00 12.31 O ATOM 58 CB ARG A 5 -0.828 13.182 -2.265 1.00 13.41 C ATOM 59 CG ARG A 5 0.081 14.185 -1.575 1.00 5.20 C ATOM 60 CD ARG A 5 1.527 13.716 -1.572 1.00 11.11 C ATOM 61 NE ARG A 5 2.232 14.123 -0.359 1.00 23.40 N ATOM 62 CZ ARG A 5 3.555 14.203 -0.271 1.00 63.22 C ATOM 63 NH1 ARG A 5 4.313 13.907 -1.317 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 4.123 14.582 0.868 1.00 4.23 N ATOM 0 H ARG A 5 1.551 12.246 -3.792 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.312 12.524 -4.253 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.852 13.554 -2.238 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.814 12.247 -1.705 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.011 15.149 -2.080 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.255 14.337 -0.549 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.556 12.630 -1.661 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.041 14.121 -2.443 1.00 11.11 H new ATOM 0 HE ARG A 5 1.679 14.358 0.465 1.00 23.40 H new ATOM 0 HH11 ARG A 5 3.881 13.616 -2.194 1.00 24.44 H new ATOM 0 HH12 ARG A 5 5.329 13.970 -1.245 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.543 14.812 1.675 1.00 4.23 H new ATOM 0 HH22 ARG A 5 5.139 14.643 0.936 1.00 4.23 H new ATOM 78 N ASP A 6 -0.928 15.030 -4.765 1.00 51.41 N ATOM 79 CA ASP A 6 -0.616 16.295 -5.419 1.00 61.20 C ATOM 80 C ASP A 6 -0.436 17.409 -4.391 1.00 34.20 C ATOM 81 O ASP A 6 -1.368 17.750 -3.663 1.00 22.31 O ATOM 82 CB ASP A 6 -1.722 16.671 -6.407 1.00 32.32 C ATOM 83 CG ASP A 6 -3.107 16.526 -5.808 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.623 17.523 -5.259 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.675 15.416 -5.885 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.924 14.861 -4.627 1.00 51.41 H new ATOM 0 HA ASP A 6 0.320 16.172 -5.963 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.577 17.700 -6.735 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.644 16.040 -7.292 1.00 32.32 H new ATOM 90 N ALA A 7 0.767 17.969 -4.337 1.00 44.54 N ATOM 91 CA ALA A 7 1.068 19.043 -3.399 1.00 31.34 C ATOM 92 C ALA A 7 2.186 19.936 -3.928 1.00 23.34 C ATOM 93 O ALA A 7 2.882 19.579 -4.879 1.00 10.40 O ATOM 94 CB ALA A 7 1.447 18.469 -2.042 1.00 73.55 C ATOM 0 H ALA A 7 1.550 17.697 -4.932 1.00 44.54 H new ATOM 0 HA ALA A 7 0.172 19.654 -3.285 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.669 19.283 -1.352 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.618 17.879 -1.652 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.326 17.833 -2.148 1.00 73.55 H new ATOM 100 N TYR A 8 2.352 21.099 -3.307 1.00 72.00 N ATOM 101 CA TYR A 8 3.383 22.044 -3.717 1.00 3.53 C ATOM 102 C TYR A 8 4.745 21.640 -3.161 1.00 63.13 C ATOM 103 O TYR A 8 4.970 21.679 -1.951 1.00 53.40 O ATOM 104 CB TYR A 8 3.026 23.455 -3.248 1.00 74.04 C ATOM 105 CG TYR A 8 2.222 24.244 -4.257 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.834 24.273 -4.199 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.850 24.962 -5.267 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.096 24.990 -5.119 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.119 25.684 -6.191 1.00 31.13 C ATOM 110 CZ TYR A 8 0.743 25.694 -6.113 1.00 21.21 C ATOM 111 OH TYR A 8 0.010 26.413 -7.030 1.00 41.15 O ATOM 0 H TYR A 8 1.785 21.409 -2.518 1.00 72.00 H new ATOM 0 HA TYR A 8 3.438 22.033 -4.806 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.461 23.388 -2.318 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.944 23.997 -3.024 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.324 23.725 -3.421 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.928 24.956 -5.331 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.982 25.000 -5.061 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.623 26.237 -6.970 1.00 31.13 H new ATOM 0 HH TYR A 8 0.367 27.324 -7.092 1.00 41.15 H new ATOM 121 N ILE A 9 5.650 21.253 -4.054 1.00 23.20 N ATOM 122 CA ILE A 9 6.991 20.844 -3.653 1.00 33.42 C ATOM 123 C ILE A 9 7.779 22.021 -3.088 1.00 11.44 C ATOM 124 O ILE A 9 7.574 23.166 -3.486 1.00 25.41 O ATOM 125 CB ILE A 9 7.770 20.238 -4.835 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.020 19.512 -4.331 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.147 21.322 -5.833 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.834 18.874 -5.434 1.00 31.21 C ATOM 0 H ILE A 9 5.479 21.214 -5.059 1.00 23.20 H new ATOM 0 HA ILE A 9 6.872 20.086 -2.879 1.00 33.42 H new ATOM 0 HB ILE A 9 7.130 19.514 -5.340 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.648 20.220 -3.790 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.721 18.742 -3.619 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.697 20.878 -6.662 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.243 21.799 -6.211 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.772 22.068 -5.341 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.704 18.378 -5.004 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.222 18.142 -5.961 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.163 19.642 -6.134 1.00 31.21 H new ATOM 140 N ALA A 10 8.684 21.728 -2.160 1.00 23.32 N ATOM 141 CA ALA A 10 9.506 22.761 -1.542 1.00 32.12 C ATOM 142 C ALA A 10 10.884 22.220 -1.177 1.00 53.24 C ATOM 143 O ALA A 10 11.008 21.108 -0.665 1.00 73.00 O ATOM 144 CB ALA A 10 8.813 23.321 -0.309 1.00 34.32 C ATOM 0 H ALA A 10 8.866 20.784 -1.820 1.00 23.32 H new ATOM 0 HA ALA A 10 9.640 23.565 -2.266 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.439 24.091 0.142 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.854 23.754 -0.595 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.649 22.520 0.411 1.00 34.32 H new ATOM 150 N GLN A 11 11.917 23.013 -1.445 1.00 45.11 N ATOM 151 CA GLN A 11 13.286 22.612 -1.145 1.00 42.22 C ATOM 152 C GLN A 11 13.409 22.133 0.297 1.00 4.13 C ATOM 153 O GLN A 11 12.598 22.469 1.160 1.00 10.31 O ATOM 154 CB GLN A 11 14.246 23.777 -1.392 1.00 62.51 C ATOM 155 CG GLN A 11 13.734 25.109 -0.869 1.00 14.52 C ATOM 156 CD GLN A 11 14.789 26.197 -0.913 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.347 26.578 0.115 1.00 41.05 O ATOM 158 NE2 GLN A 11 15.067 26.706 -2.109 1.00 51.20 N ATOM 0 H GLN A 11 11.831 23.937 -1.869 1.00 45.11 H new ATOM 0 HA GLN A 11 13.550 21.787 -1.806 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.203 23.555 -0.920 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.431 23.864 -2.463 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.872 25.420 -1.459 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.389 24.984 0.157 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.580 26.360 -2.936 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.767 27.442 -2.200 1.00 51.20 H new ATOM 167 N PRO A 12 14.447 21.327 0.567 1.00 25.12 N ATOM 168 CA PRO A 12 14.701 20.784 1.905 1.00 33.44 C ATOM 169 C PRO A 12 15.152 21.857 2.890 1.00 51.53 C ATOM 170 O PRO A 12 15.252 21.608 4.091 1.00 15.13 O ATOM 171 CB PRO A 12 15.824 19.770 1.668 1.00 64.03 C ATOM 172 CG PRO A 12 16.517 20.251 0.440 1.00 75.42 C ATOM 173 CD PRO A 12 15.454 20.885 -0.414 1.00 64.31 C ATOM 0 HA PRO A 12 13.803 20.352 2.347 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.506 19.729 2.517 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.427 18.764 1.530 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.298 20.970 0.689 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.999 19.426 -0.085 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.848 21.722 -0.991 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.035 20.175 -1.128 1.00 64.31 H new ATOM 181 N HIS A 13 15.423 23.052 2.374 1.00 20.30 N ATOM 182 CA HIS A 13 15.861 24.163 3.210 1.00 41.11 C ATOM 183 C HIS A 13 14.680 25.043 3.609 1.00 63.24 C ATOM 184 O HIS A 13 14.819 26.256 3.756 1.00 43.00 O ATOM 185 CB HIS A 13 16.909 25.000 2.475 1.00 74.54 C ATOM 186 CG HIS A 13 18.270 24.376 2.461 1.00 62.11 C ATOM 187 ND1 HIS A 13 19.066 24.333 1.336 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.977 23.771 3.444 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.204 23.725 1.627 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.174 23.376 2.900 1.00 72.22 N ATOM 0 H HIS A 13 15.347 23.275 1.382 1.00 20.30 H new ATOM 0 HA HIS A 13 16.306 23.750 4.115 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.580 25.159 1.448 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.973 25.982 2.945 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.659 23.626 4.466 1.00 11.51 H new ATOM 0 HE1 HIS A 13 21.018 23.545 0.941 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.920 22.891 3.399 1.00 72.22 H new ATOM 198 N ASN A 14 13.517 24.422 3.779 1.00 44.24 N ATOM 199 CA ASN A 14 12.311 25.148 4.160 1.00 10.33 C ATOM 200 C ASN A 14 12.093 26.355 3.251 1.00 72.31 C ATOM 201 O ASN A 14 12.308 27.498 3.656 1.00 70.12 O ATOM 202 CB ASN A 14 12.403 25.604 5.618 1.00 64.32 C ATOM 203 CG ASN A 14 11.061 25.558 6.323 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.959 25.087 7.456 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.024 26.048 5.655 1.00 73.01 N ATOM 0 H ASN A 14 13.384 23.418 3.659 1.00 44.24 H new ATOM 0 HA ASN A 14 11.462 24.474 4.050 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.112 24.970 6.150 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.795 26.620 5.654 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.096 26.044 6.079 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.155 26.429 4.718 1.00 73.01 H new ATOM 212 N CYS A 15 11.666 26.093 2.020 1.00 23.22 N ATOM 213 CA CYS A 15 11.419 27.155 1.053 1.00 52.52 C ATOM 214 C CYS A 15 10.791 26.596 -0.220 1.00 64.23 C ATOM 215 O CYS A 15 10.831 25.391 -0.468 1.00 41.43 O ATOM 216 CB CYS A 15 12.724 27.880 0.716 1.00 4.23 C ATOM 217 SG CYS A 15 12.696 29.665 1.076 1.00 14.13 S ATOM 0 H CYS A 15 11.484 25.153 1.669 1.00 23.22 H new ATOM 0 HA CYS A 15 10.722 27.864 1.499 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.538 27.420 1.276 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.944 27.737 -0.342 1.00 4.23 H new ATOM 222 N VAL A 16 10.210 27.481 -1.025 1.00 5.22 N ATOM 223 CA VAL A 16 9.574 27.078 -2.273 1.00 34.21 C ATOM 224 C VAL A 16 10.578 27.060 -3.420 1.00 23.20 C ATOM 225 O VAL A 16 11.268 28.050 -3.670 1.00 3.23 O ATOM 226 CB VAL A 16 8.409 28.016 -2.638 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.286 27.894 -1.620 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.895 29.454 -2.740 1.00 65.42 C ATOM 0 H VAL A 16 10.167 28.482 -0.834 1.00 5.22 H new ATOM 0 HA VAL A 16 9.184 26.072 -2.120 1.00 34.21 H new ATOM 0 HB VAL A 16 8.018 27.720 -3.611 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.472 28.564 -1.895 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.921 26.867 -1.603 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.660 28.163 -0.632 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.059 30.103 -2.999 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.314 29.765 -1.783 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.662 29.525 -3.512 1.00 65.42 H new ATOM 238 N TYR A 17 10.655 25.932 -4.116 1.00 10.42 N ATOM 239 CA TYR A 17 11.576 25.786 -5.237 1.00 71.41 C ATOM 240 C TYR A 17 11.393 26.918 -6.243 1.00 4.35 C ATOM 241 O TYR A 17 10.335 27.056 -6.856 1.00 21.23 O ATOM 242 CB TYR A 17 11.363 24.437 -5.926 1.00 51.22 C ATOM 243 CG TYR A 17 12.228 23.329 -5.370 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.602 23.320 -5.580 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.672 22.291 -4.632 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.395 22.310 -5.074 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.458 21.278 -4.120 1.00 33.02 C ATOM 248 CZ TYR A 17 13.819 21.290 -4.344 1.00 74.11 C ATOM 249 OH TYR A 17 14.607 20.282 -3.837 1.00 13.03 O ATOM 0 H TYR A 17 10.090 25.105 -3.924 1.00 10.42 H new ATOM 0 HA TYR A 17 12.593 25.831 -4.848 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.315 24.151 -5.830 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.568 24.546 -6.991 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.057 24.117 -6.149 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.607 22.276 -4.456 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.461 22.318 -5.248 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.009 20.480 -3.547 1.00 33.02 H new ATOM 0 HH TYR A 17 14.104 19.783 -3.159 1.00 13.03 H new ATOM 259 N HIS A 18 12.436 27.727 -6.408 1.00 2.15 N ATOM 260 CA HIS A 18 12.393 28.848 -7.340 1.00 25.13 C ATOM 261 C HIS A 18 12.661 28.378 -8.768 1.00 34.34 C ATOM 262 O HIS A 18 13.790 28.034 -9.118 1.00 5.11 O ATOM 263 CB HIS A 18 13.417 29.910 -6.941 1.00 63.44 C ATOM 264 CG HIS A 18 13.523 31.039 -7.920 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.886 32.249 -7.745 1.00 31.11 N ATOM 266 CD2 HIS A 18 14.198 31.136 -9.090 1.00 35.42 C ATOM 267 CE1 HIS A 18 13.164 33.042 -8.765 1.00 22.43 C ATOM 268 NE2 HIS A 18 13.959 32.390 -9.595 1.00 54.14 N ATOM 0 H HIS A 18 13.320 27.627 -5.909 1.00 2.15 H new ATOM 0 HA HIS A 18 11.395 29.283 -7.300 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.149 30.312 -5.964 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.394 29.439 -6.835 1.00 63.44 H new ATOM 0 HD2 HIS A 18 14.810 30.370 -9.542 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.803 34.051 -8.898 1.00 22.43 H new ATOM 0 HE2 HIS A 18 14.334 32.759 -10.469 1.00 54.14 H new ATOM 276 N CYS A 19 11.614 28.365 -9.586 1.00 2.52 N ATOM 277 CA CYS A 19 11.735 27.937 -10.975 1.00 24.10 C ATOM 278 C CYS A 19 11.635 29.128 -11.923 1.00 23.20 C ATOM 279 O CYS A 19 10.859 30.056 -11.691 1.00 71.55 O ATOM 280 CB CYS A 19 10.649 26.912 -11.310 1.00 20.25 C ATOM 281 SG CYS A 19 8.971 27.613 -11.407 1.00 31.33 S ATOM 0 H CYS A 19 10.673 28.646 -9.311 1.00 2.52 H new ATOM 0 HA CYS A 19 12.714 27.476 -11.103 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.890 26.441 -12.263 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.660 26.126 -10.554 1.00 20.25 H new ATOM 286 N PHE A 20 12.425 29.096 -12.990 1.00 1.22 N ATOM 287 CA PHE A 20 12.428 30.173 -13.973 1.00 62.03 C ATOM 288 C PHE A 20 11.256 30.028 -14.941 1.00 32.04 C ATOM 289 O PHE A 20 10.647 31.018 -15.347 1.00 51.42 O ATOM 290 CB PHE A 20 13.746 30.182 -14.749 1.00 3.44 C ATOM 291 CG PHE A 20 14.145 31.545 -15.237 1.00 32.03 C ATOM 292 CD1 PHE A 20 14.303 31.791 -16.592 1.00 33.41 C ATOM 293 CD2 PHE A 20 14.362 32.580 -14.342 1.00 62.53 C ATOM 294 CE1 PHE A 20 14.670 33.045 -17.044 1.00 64.35 C ATOM 295 CE2 PHE A 20 14.730 33.835 -14.789 1.00 62.42 C ATOM 296 CZ PHE A 20 14.885 34.068 -16.142 1.00 23.52 C ATOM 0 H PHE A 20 13.072 28.335 -13.197 1.00 1.22 H new ATOM 0 HA PHE A 20 12.323 31.118 -13.440 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.537 29.787 -14.111 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.660 29.510 -15.603 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.138 30.994 -17.302 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.242 32.404 -13.283 1.00 62.53 H new ATOM 0 HE1 PHE A 20 14.788 33.224 -18.102 1.00 64.35 H new ATOM 0 HE2 PHE A 20 14.896 34.633 -14.081 1.00 62.42 H new ATOM 0 HZ PHE A 20 15.174 35.048 -16.493 1.00 23.52 H new ATOM 306 N ARG A 21 10.948 28.789 -15.306 1.00 72.23 N ATOM 307 CA ARG A 21 9.851 28.513 -16.227 1.00 64.43 C ATOM 308 C ARG A 21 9.279 27.119 -15.989 1.00 41.34 C ATOM 309 O ARG A 21 9.923 26.268 -15.376 1.00 12.13 O ATOM 310 CB ARG A 21 10.329 28.640 -17.675 1.00 13.25 C ATOM 311 CG ARG A 21 11.623 27.894 -17.957 1.00 71.02 C ATOM 312 CD ARG A 21 11.945 27.881 -19.443 1.00 12.14 C ATOM 313 NE ARG A 21 12.318 29.204 -19.935 1.00 75.33 N ATOM 314 CZ ARG A 21 13.499 29.768 -19.704 1.00 53.01 C ATOM 315 NH1 ARG A 21 14.416 29.127 -18.993 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 13.764 30.975 -20.185 1.00 72.12 N ATOM 0 H ARG A 21 11.442 27.959 -14.978 1.00 72.23 H new ATOM 0 HA ARG A 21 9.064 29.245 -16.046 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.551 28.265 -18.340 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.469 29.695 -17.911 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.441 28.363 -17.410 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.541 26.870 -17.592 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.760 27.182 -19.631 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.080 27.519 -19.998 1.00 12.14 H new ATOM 0 HE ARG A 21 11.635 29.724 -20.486 1.00 75.33 H new ATOM 0 HH11 ARG A 21 14.216 28.198 -18.622 1.00 53.34 H new ATOM 0 HH12 ARG A 21 15.322 29.562 -18.817 1.00 53.34 H new ATOM 0 HH21 ARG A 21 13.061 31.471 -20.733 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.671 31.407 -20.007 1.00 72.12 H new ATOM 330 N ASP A 22 8.066 26.892 -16.479 1.00 32.34 N ATOM 331 CA ASP A 22 7.406 25.601 -16.321 1.00 53.30 C ATOM 332 C ASP A 22 8.312 24.467 -16.788 1.00 14.34 C ATOM 333 O ASP A 22 8.318 23.383 -16.206 1.00 45.40 O ATOM 334 CB ASP A 22 6.092 25.576 -17.104 1.00 24.22 C ATOM 335 CG ASP A 22 5.158 26.702 -16.704 1.00 74.52 C ATOM 336 OD1 ASP A 22 5.507 27.876 -16.947 1.00 72.24 O ATOM 337 OD2 ASP A 22 4.079 26.409 -16.148 1.00 53.43 O1- ATOM 0 H ASP A 22 7.519 27.585 -16.989 1.00 32.34 H new ATOM 0 HA ASP A 22 7.191 25.458 -15.262 1.00 53.30 H new ATOM 0 HB2 ASP A 22 6.306 25.647 -18.170 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.594 24.620 -16.942 1.00 24.22 H new ATOM 342 N SER A 23 9.077 24.725 -17.845 1.00 23.20 N ATOM 343 CA SER A 23 9.985 23.724 -18.394 1.00 72.40 C ATOM 344 C SER A 23 10.961 23.233 -17.328 1.00 44.53 C ATOM 345 O SER A 23 11.324 22.057 -17.297 1.00 32.24 O ATOM 346 CB SER A 23 10.756 24.301 -19.582 1.00 11.41 C ATOM 347 OG SER A 23 9.908 24.472 -20.705 1.00 23.33 O ATOM 0 H SER A 23 9.086 25.618 -18.338 1.00 23.20 H new ATOM 0 HA SER A 23 9.390 22.877 -18.734 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.195 25.259 -19.304 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.580 23.637 -19.842 1.00 11.41 H new ATOM 0 HG SER A 23 10.424 24.844 -21.451 1.00 23.33 H new ATOM 353 N TYR A 24 11.382 24.144 -16.458 1.00 12.22 N ATOM 354 CA TYR A 24 12.319 23.806 -15.393 1.00 20.13 C ATOM 355 C TYR A 24 11.660 22.904 -14.354 1.00 30.23 C ATOM 356 O TYR A 24 12.158 21.820 -14.050 1.00 61.42 O ATOM 357 CB TYR A 24 12.842 25.078 -14.722 1.00 13.24 C ATOM 358 CG TYR A 24 13.976 24.829 -13.754 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.831 25.106 -12.400 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.191 24.320 -14.192 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.865 24.882 -11.510 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.230 24.091 -13.310 1.00 2.14 C ATOM 363 CZ TYR A 24 16.062 24.374 -11.971 1.00 35.33 C ATOM 364 OH TYR A 24 17.094 24.148 -11.089 1.00 25.32 O ATOM 0 H TYR A 24 11.090 25.121 -16.469 1.00 12.22 H new ATOM 0 HA TYR A 24 13.156 23.267 -15.837 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.178 25.773 -15.492 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.022 25.562 -14.191 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.895 25.503 -12.037 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.327 24.099 -15.240 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.737 25.103 -10.461 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.168 23.693 -13.667 1.00 2.14 H new ATOM 0 HH TYR A 24 17.866 23.788 -11.574 1.00 25.32 H new ATOM 374 N CYS A 25 10.536 23.360 -13.812 1.00 2.20 N ATOM 375 CA CYS A 25 9.806 22.596 -12.807 1.00 1.24 C ATOM 376 C CYS A 25 9.367 21.245 -13.364 1.00 44.44 C ATOM 377 O CYS A 25 9.349 20.244 -12.649 1.00 64.14 O ATOM 378 CB CYS A 25 8.585 23.384 -12.325 1.00 55.10 C ATOM 379 SG CYS A 25 7.490 22.448 -11.211 1.00 3.34 S ATOM 0 H CYS A 25 10.110 24.255 -14.052 1.00 2.20 H new ATOM 0 HA CYS A 25 10.473 22.421 -11.963 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.926 24.283 -11.812 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.011 23.710 -13.192 1.00 55.10 H new ATOM 384 N ASN A 26 9.014 21.225 -14.644 1.00 22.11 N ATOM 385 CA ASN A 26 8.573 19.998 -15.297 1.00 51.12 C ATOM 386 C ASN A 26 9.616 18.895 -15.142 1.00 34.54 C ATOM 387 O ASN A 26 9.328 17.825 -14.607 1.00 70.34 O ATOM 388 CB ASN A 26 8.303 20.254 -16.782 1.00 71.33 C ATOM 389 CG ASN A 26 8.272 18.973 -17.593 1.00 10.33 C ATOM 390 OD1 ASN A 26 8.857 18.894 -18.673 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.587 17.960 -17.073 1.00 31.15 N ATOM 0 H ASN A 26 9.025 22.045 -15.251 1.00 22.11 H new ATOM 0 HA ASN A 26 7.650 19.672 -14.817 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.351 20.773 -16.891 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.073 20.914 -17.180 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.531 17.072 -17.573 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.117 18.070 -16.174 1.00 31.15 H new ATOM 398 N ASP A 27 10.830 19.166 -15.611 1.00 73.45 N ATOM 399 CA ASP A 27 11.917 18.198 -15.524 1.00 23.42 C ATOM 400 C ASP A 27 12.410 18.064 -14.086 1.00 71.33 C ATOM 401 O ASP A 27 12.783 16.976 -13.645 1.00 41.22 O ATOM 402 CB ASP A 27 13.073 18.612 -16.436 1.00 52.13 C ATOM 403 CG ASP A 27 13.731 17.427 -17.112 1.00 4.11 C ATOM 404 OD1 ASP A 27 13.988 17.507 -18.332 1.00 74.13 O ATOM 405 OD2 ASP A 27 13.988 16.418 -16.423 1.00 31.31 O1- ATOM 0 H ASP A 27 11.085 20.048 -16.055 1.00 73.45 H new ATOM 0 HA ASP A 27 11.536 17.231 -15.851 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.703 19.301 -17.196 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.818 19.152 -15.851 1.00 52.13 H new ATOM 410 N LEU A 28 12.409 19.176 -13.360 1.00 23.52 N ATOM 411 CA LEU A 28 12.858 19.183 -11.972 1.00 55.10 C ATOM 412 C LEU A 28 12.030 18.221 -11.127 1.00 23.14 C ATOM 413 O LEU A 28 12.542 17.594 -10.200 1.00 42.44 O ATOM 414 CB LEU A 28 12.766 20.597 -11.393 1.00 32.10 C ATOM 415 CG LEU A 28 12.719 20.695 -9.868 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.938 20.026 -9.253 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.631 22.151 -9.430 1.00 72.21 C ATOM 0 H LEU A 28 12.103 20.084 -13.709 1.00 23.52 H new ATOM 0 HA LEU A 28 13.897 18.854 -11.950 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.623 21.170 -11.748 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.873 21.076 -11.796 1.00 32.10 H new ATOM 0 HG LEU A 28 11.828 20.175 -9.517 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.888 20.106 -8.167 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.959 18.974 -9.539 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.842 20.518 -9.611 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.598 22.202 -8.342 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.504 22.694 -9.793 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.727 22.601 -9.842 1.00 72.21 H new ATOM 429 N CYS A 29 10.747 18.107 -11.455 1.00 51.22 N ATOM 430 CA CYS A 29 9.847 17.220 -10.728 1.00 63.43 C ATOM 431 C CYS A 29 10.174 15.758 -11.018 1.00 20.21 C ATOM 432 O CYS A 29 10.060 14.901 -10.141 1.00 33.23 O ATOM 433 CB CYS A 29 8.394 17.513 -11.105 1.00 20.01 C ATOM 434 SG CYS A 29 7.610 18.810 -10.094 1.00 33.41 S ATOM 0 H CYS A 29 10.307 18.618 -12.220 1.00 51.22 H new ATOM 0 HA CYS A 29 9.982 17.400 -9.662 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.355 17.811 -12.153 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.814 16.595 -11.013 1.00 20.01 H new ATOM 439 N ILE A 30 10.580 15.481 -12.253 1.00 12.34 N ATOM 440 CA ILE A 30 10.925 14.124 -12.657 1.00 45.22 C ATOM 441 C ILE A 30 12.074 13.575 -11.818 1.00 64.52 C ATOM 442 O ILE A 30 12.010 12.454 -11.314 1.00 13.44 O ATOM 443 CB ILE A 30 11.315 14.062 -14.146 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.202 14.655 -15.012 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.607 12.627 -14.557 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.606 14.864 -16.455 1.00 15.13 C ATOM 0 H ILE A 30 10.678 16.179 -12.991 1.00 12.34 H new ATOM 0 HA ILE A 30 10.037 13.512 -12.497 1.00 45.22 H new ATOM 0 HB ILE A 30 12.219 14.653 -14.295 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.335 13.995 -14.978 1.00 10.24 H new ATOM 0 HG13 ILE A 30 9.892 15.610 -14.588 1.00 10.24 H new ATOM 0 HG21 ILE A 30 11.881 12.599 -15.612 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.430 12.237 -13.958 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.720 12.015 -14.397 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.768 15.287 -17.010 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.453 15.548 -16.500 1.00 15.13 H new ATOM 0 HD13 ILE A 30 10.888 13.908 -16.896 1.00 15.13 H new ATOM 458 N LYS A 31 13.126 14.374 -11.672 1.00 23.12 N ATOM 459 CA LYS A 31 14.290 13.972 -10.892 1.00 75.12 C ATOM 460 C LYS A 31 13.879 13.525 -9.492 1.00 3.30 C ATOM 461 O LYS A 31 14.467 12.602 -8.928 1.00 63.15 O ATOM 462 CB LYS A 31 15.290 15.127 -10.797 1.00 61.44 C ATOM 463 CG LYS A 31 16.535 14.790 -9.993 1.00 15.25 C ATOM 464 CD LYS A 31 16.360 15.134 -8.524 1.00 20.24 C ATOM 465 CE LYS A 31 17.700 15.249 -7.816 1.00 64.52 C ATOM 466 NZ LYS A 31 18.326 13.916 -7.593 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.196 15.304 -12.084 1.00 23.12 H new ATOM 0 HA LYS A 31 14.763 13.131 -11.399 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.587 15.423 -11.803 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.797 15.987 -10.344 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.759 13.728 -10.095 1.00 15.25 H new ATOM 0 HG3 LYS A 31 17.388 15.335 -10.396 1.00 15.25 H new ATOM 0 HD2 LYS A 31 15.816 16.074 -8.432 1.00 20.24 H new ATOM 0 HD3 LYS A 31 15.756 14.367 -8.039 1.00 20.24 H new ATOM 0 HE2 LYS A 31 18.371 15.871 -8.408 1.00 64.52 H new ATOM 0 HE3 LYS A 31 17.563 15.751 -6.858 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.238 14.037 -7.108 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 17.697 13.331 -7.007 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 18.481 13.448 -8.509 1.00 24.12 H new ATOM 480 N HIS A 32 12.866 14.184 -8.939 1.00 44.41 N ATOM 481 CA HIS A 32 12.376 13.853 -7.606 1.00 31.42 C ATOM 482 C HIS A 32 11.562 12.563 -7.631 1.00 3.24 C ATOM 483 O HIS A 32 11.518 11.825 -6.649 1.00 61.32 O ATOM 484 CB HIS A 32 11.524 14.997 -7.054 1.00 45.40 C ATOM 485 CG HIS A 32 12.327 16.177 -6.600 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.143 16.787 -5.378 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.323 16.858 -7.213 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.990 17.794 -5.258 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.719 17.858 -6.358 1.00 13.13 N ATOM 0 H HIS A 32 12.369 14.950 -9.393 1.00 44.41 H new ATOM 0 HA HIS A 32 13.238 13.705 -6.955 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.822 15.320 -7.823 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.932 14.627 -6.217 1.00 45.40 H new ATOM 0 HD1 HIS A 32 11.459 16.505 -4.676 1.00 51.01 H new ATOM 0 HD2 HIS A 32 13.731 16.653 -8.192 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.072 18.453 -4.406 1.00 32.10 H new ATOM 497 N GLY A 33 10.917 12.299 -8.764 1.00 33.31 N ATOM 498 CA GLY A 33 10.112 11.098 -8.896 1.00 61.22 C ATOM 499 C GLY A 33 8.652 11.405 -9.164 1.00 53.41 C ATOM 500 O GLY A 33 7.766 10.668 -8.734 1.00 65.43 O ATOM 0 H GLY A 33 10.938 12.895 -9.592 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.507 10.487 -9.708 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.194 10.507 -7.984 1.00 61.22 H new ATOM 504 N ALA A 34 8.400 12.500 -9.875 1.00 30.25 N ATOM 505 CA ALA A 34 7.037 12.903 -10.200 1.00 10.41 C ATOM 506 C ALA A 34 6.755 12.734 -11.688 1.00 5.44 C ATOM 507 O ALA A 34 7.678 12.663 -12.500 1.00 62.42 O ATOM 508 CB ALA A 34 6.798 14.345 -9.775 1.00 71.43 C ATOM 0 H ALA A 34 9.122 13.123 -10.237 1.00 30.25 H new ATOM 0 HA ALA A 34 6.352 12.256 -9.652 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.777 14.633 -10.024 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.950 14.437 -8.700 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.497 14.999 -10.297 1.00 71.43 H new ATOM 514 N GLU A 35 5.474 12.670 -12.040 1.00 44.45 N ATOM 515 CA GLU A 35 5.072 12.507 -13.432 1.00 40.10 C ATOM 516 C GLU A 35 5.427 13.746 -14.249 1.00 65.31 C ATOM 517 O GLU A 35 5.943 13.642 -15.361 1.00 72.03 O ATOM 518 CB GLU A 35 3.568 12.237 -13.523 1.00 4.44 C ATOM 519 CG GLU A 35 3.064 12.078 -14.948 1.00 71.32 C ATOM 520 CD GLU A 35 3.431 10.736 -15.550 1.00 53.52 C ATOM 521 OE1 GLU A 35 2.764 10.319 -16.520 1.00 70.20 O ATOM 522 OE2 GLU A 35 4.385 10.103 -15.052 1.00 34.44 O1- ATOM 0 H GLU A 35 4.698 12.729 -11.381 1.00 44.45 H new ATOM 0 HA GLU A 35 5.613 11.654 -13.843 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.335 11.333 -12.961 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.031 13.056 -13.046 1.00 4.44 H new ATOM 0 HG2 GLU A 35 1.980 12.194 -14.961 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.477 12.875 -15.567 1.00 71.32 H new ATOM 529 N SER A 36 5.146 14.918 -13.688 1.00 34.42 N ATOM 530 CA SER A 36 5.431 16.177 -14.366 1.00 13.32 C ATOM 531 C SER A 36 5.423 17.340 -13.378 1.00 32.22 C ATOM 532 O SER A 36 5.164 17.157 -12.189 1.00 5.00 O ATOM 533 CB SER A 36 4.407 16.428 -15.474 1.00 42.31 C ATOM 534 OG SER A 36 4.811 17.499 -16.310 1.00 73.25 O ATOM 0 H SER A 36 4.722 15.022 -12.766 1.00 34.42 H new ATOM 0 HA SER A 36 6.424 16.105 -14.809 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.283 15.524 -16.070 1.00 42.31 H new ATOM 0 HB3 SER A 36 3.437 16.654 -15.032 1.00 42.31 H new ATOM 0 HG SER A 36 4.140 17.638 -17.011 1.00 73.25 H new ATOM 540 N GLY A 37 5.708 18.538 -13.880 1.00 23.42 N ATOM 541 CA GLY A 37 5.728 19.713 -13.029 1.00 64.32 C ATOM 542 C GLY A 37 5.471 20.992 -13.801 1.00 62.21 C ATOM 543 O GLY A 37 5.874 21.119 -14.957 1.00 53.32 O ATOM 0 H GLY A 37 5.925 18.715 -14.861 1.00 23.42 H new ATOM 0 HA2 GLY A 37 4.975 19.606 -12.249 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.695 19.781 -12.531 1.00 64.32 H new ATOM 547 N GLU A 38 4.795 21.942 -13.161 1.00 4.13 N ATOM 548 CA GLU A 38 4.482 23.216 -13.797 1.00 53.53 C ATOM 549 C GLU A 38 4.642 24.370 -12.812 1.00 45.35 C ATOM 550 O GLU A 38 4.540 24.184 -11.599 1.00 50.04 O ATOM 551 CB GLU A 38 3.057 23.199 -14.352 1.00 5.33 C ATOM 552 CG GLU A 38 1.995 22.951 -13.294 1.00 62.52 C ATOM 553 CD GLU A 38 0.604 22.817 -13.882 1.00 44.45 C ATOM 554 OE1 GLU A 38 -0.165 23.799 -13.815 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.285 21.732 -14.411 1.00 42.11 O1- ATOM 0 H GLU A 38 4.454 21.853 -12.204 1.00 4.13 H new ATOM 0 HA GLU A 38 5.182 23.363 -14.619 1.00 53.53 H new ATOM 0 HB2 GLU A 38 2.855 24.152 -14.841 1.00 5.33 H new ATOM 0 HB3 GLU A 38 2.983 22.426 -15.117 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.241 22.043 -12.743 1.00 62.52 H new ATOM 0 HG3 GLU A 38 2.004 23.771 -12.576 1.00 62.52 H new ATOM 562 N CYS A 39 4.895 25.562 -13.341 1.00 32.53 N ATOM 563 CA CYS A 39 5.071 26.747 -12.510 1.00 61.25 C ATOM 564 C CYS A 39 3.724 27.389 -12.188 1.00 34.24 C ATOM 565 O CYS A 39 2.795 27.349 -12.995 1.00 51.12 O ATOM 566 CB CYS A 39 5.975 27.759 -13.214 1.00 4.32 C ATOM 567 SG CYS A 39 7.755 27.404 -13.054 1.00 13.33 S ATOM 0 H CYS A 39 4.983 25.733 -14.343 1.00 32.53 H new ATOM 0 HA CYS A 39 5.540 26.439 -11.576 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.715 27.788 -14.272 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.776 28.751 -12.809 1.00 4.32 H new ATOM 572 N LYS A 40 3.626 27.984 -11.004 1.00 74.44 N ATOM 573 CA LYS A 40 2.396 28.636 -10.574 1.00 0.41 C ATOM 574 C LYS A 40 2.695 29.780 -9.609 1.00 34.15 C ATOM 575 O LYS A 40 3.318 29.578 -8.568 1.00 54.44 O ATOM 576 CB LYS A 40 1.463 27.624 -9.906 1.00 33.12 C ATOM 577 CG LYS A 40 0.531 26.922 -10.878 1.00 31.42 C ATOM 578 CD LYS A 40 -0.450 26.015 -10.154 1.00 72.11 C ATOM 579 CE LYS A 40 0.154 24.644 -9.887 1.00 60.31 C ATOM 580 NZ LYS A 40 -0.875 23.568 -9.928 1.00 41.34 N1+ ATOM 0 H LYS A 40 4.385 28.028 -10.325 1.00 74.44 H new ATOM 0 HA LYS A 40 1.905 29.046 -11.457 1.00 0.41 H new ATOM 0 HB2 LYS A 40 2.063 26.877 -9.387 1.00 33.12 H new ATOM 0 HB3 LYS A 40 0.867 28.136 -9.150 1.00 33.12 H new ATOM 0 HG2 LYS A 40 -0.018 27.664 -11.457 1.00 31.42 H new ATOM 0 HG3 LYS A 40 1.117 26.335 -11.585 1.00 31.42 H new ATOM 0 HD2 LYS A 40 -0.744 26.475 -9.210 1.00 72.11 H new ATOM 0 HD3 LYS A 40 -1.355 25.905 -10.751 1.00 72.11 H new ATOM 0 HE2 LYS A 40 0.926 24.437 -10.628 1.00 60.31 H new ATOM 0 HE3 LYS A 40 0.640 24.645 -8.911 1.00 60.31 H new ATOM 0 HZ1 LYS A 40 -0.468 22.684 -9.562 1.00 41.34 H new ATOM 0 HZ2 LYS A 40 -1.689 23.843 -9.342 1.00 41.34 H new ATOM 0 HZ3 LYS A 40 -1.188 23.424 -10.909 1.00 41.34 H new ATOM 594 N TRP A 41 2.246 30.978 -9.964 1.00 11.14 N ATOM 595 CA TRP A 41 2.465 32.155 -9.129 1.00 64.02 C ATOM 596 C TRP A 41 1.444 32.217 -7.999 1.00 52.23 C ATOM 597 O TRP A 41 0.335 32.719 -8.179 1.00 43.31 O ATOM 598 CB TRP A 41 2.388 33.427 -9.974 1.00 63.31 C ATOM 599 CG TRP A 41 3.196 34.560 -9.416 1.00 33.10 C ATOM 600 CD1 TRP A 41 4.478 34.500 -8.947 1.00 73.51 C ATOM 601 CD2 TRP A 41 2.776 35.920 -9.266 1.00 23.44 C ATOM 602 NE1 TRP A 41 4.879 35.742 -8.516 1.00 24.45 N ATOM 603 CE2 TRP A 41 3.853 36.630 -8.702 1.00 60.45 C ATOM 604 CE3 TRP A 41 1.594 36.608 -9.557 1.00 64.33 C ATOM 605 CZ2 TRP A 41 3.782 37.992 -8.422 1.00 62.14 C ATOM 606 CZ3 TRP A 41 1.525 37.960 -9.278 1.00 54.04 C ATOM 607 CH2 TRP A 41 2.613 38.641 -8.717 1.00 14.44 C ATOM 0 H TRP A 41 1.728 31.161 -10.824 1.00 11.14 H new ATOM 0 HA TRP A 41 3.460 32.079 -8.691 1.00 64.02 H new ATOM 0 HB2 TRP A 41 2.734 33.206 -10.984 1.00 63.31 H new ATOM 0 HB3 TRP A 41 1.347 33.738 -10.055 1.00 63.31 H new ATOM 0 HD1 TRP A 41 5.086 33.608 -8.919 1.00 73.51 H new ATOM 0 HE1 TRP A 41 5.793 35.966 -8.122 1.00 24.45 H new ATOM 0 HE3 TRP A 41 0.750 36.092 -9.992 1.00 64.33 H new ATOM 0 HZ2 TRP A 41 4.619 38.518 -7.988 1.00 62.14 H new ATOM 0 HZ3 TRP A 41 0.616 38.501 -9.496 1.00 54.04 H new ATOM 0 HH2 TRP A 41 2.528 39.698 -8.513 1.00 14.44 H new ATOM 618 N PHE A 42 1.825 31.704 -6.833 1.00 22.34 N ATOM 619 CA PHE A 42 0.941 31.702 -5.674 1.00 23.11 C ATOM 620 C PHE A 42 1.090 32.993 -4.874 1.00 2.33 C ATOM 621 O PHE A 42 0.117 33.516 -4.329 1.00 21.33 O ATOM 622 CB PHE A 42 1.242 30.497 -4.779 1.00 32.53 C ATOM 623 CG PHE A 42 0.089 30.099 -3.903 1.00 33.22 C ATOM 624 CD1 PHE A 42 -1.058 29.548 -4.451 1.00 4.01 C ATOM 625 CD2 PHE A 42 0.152 30.277 -2.530 1.00 64.42 C ATOM 626 CE1 PHE A 42 -2.121 29.181 -3.647 1.00 3.24 C ATOM 627 CE2 PHE A 42 -0.908 29.911 -1.721 1.00 3.15 C ATOM 628 CZ PHE A 42 -2.046 29.363 -2.280 1.00 12.43 C ATOM 0 H PHE A 42 2.740 31.285 -6.667 1.00 22.34 H new ATOM 0 HA PHE A 42 -0.086 31.633 -6.032 1.00 23.11 H new ATOM 0 HB2 PHE A 42 1.521 29.650 -5.405 1.00 32.53 H new ATOM 0 HB3 PHE A 42 2.103 30.727 -4.151 1.00 32.53 H new ATOM 0 HD1 PHE A 42 -1.122 29.403 -5.519 1.00 4.01 H new ATOM 0 HD2 PHE A 42 1.039 30.706 -2.087 1.00 64.42 H new ATOM 0 HE1 PHE A 42 -3.009 28.752 -4.087 1.00 3.24 H new ATOM 0 HE2 PHE A 42 -0.846 30.054 -0.652 1.00 3.15 H new ATOM 0 HZ PHE A 42 -2.875 29.078 -1.650 1.00 12.43 H new ATOM 638 N THR A 43 2.316 33.502 -4.806 1.00 0.40 N ATOM 639 CA THR A 43 2.594 34.730 -4.072 1.00 3.31 C ATOM 640 C THR A 43 3.555 35.627 -4.844 1.00 42.43 C ATOM 641 O THR A 43 3.997 35.281 -5.939 1.00 52.05 O ATOM 642 CB THR A 43 3.191 34.432 -2.684 1.00 20.14 C ATOM 643 OG1 THR A 43 2.910 33.078 -2.310 1.00 11.50 O ATOM 644 CG2 THR A 43 2.627 35.379 -1.637 1.00 0.54 C ATOM 0 H THR A 43 3.133 33.082 -5.251 1.00 0.40 H new ATOM 0 HA THR A 43 1.642 35.245 -3.947 1.00 3.31 H new ATOM 0 HB THR A 43 4.270 34.577 -2.739 1.00 20.14 H new ATOM 0 HG1 THR A 43 3.294 32.896 -1.427 1.00 11.50 H new ATOM 0 HG21 THR A 43 3.064 35.149 -0.665 1.00 0.54 H new ATOM 0 HG22 THR A 43 2.868 36.407 -1.909 1.00 0.54 H new ATOM 0 HG23 THR A 43 1.545 35.261 -1.585 1.00 0.54 H new ATOM 652 N SER A 44 3.874 36.780 -4.267 1.00 51.44 N ATOM 653 CA SER A 44 4.781 37.729 -4.902 1.00 64.51 C ATOM 654 C SER A 44 6.230 37.427 -4.531 1.00 75.51 C ATOM 655 O SER A 44 7.086 38.313 -4.553 1.00 22.43 O ATOM 656 CB SER A 44 4.426 39.159 -4.494 1.00 74.13 C ATOM 657 OG SER A 44 3.173 39.546 -5.032 1.00 61.13 O ATOM 0 H SER A 44 3.518 37.080 -3.360 1.00 51.44 H new ATOM 0 HA SER A 44 4.672 37.630 -5.982 1.00 64.51 H new ATOM 0 HB2 SER A 44 4.398 39.234 -3.407 1.00 74.13 H new ATOM 0 HB3 SER A 44 5.201 39.843 -4.841 1.00 74.13 H new ATOM 0 HG SER A 44 2.968 40.463 -4.756 1.00 61.13 H new ATOM 663 N SER A 45 6.498 36.171 -4.190 1.00 45.35 N ATOM 664 CA SER A 45 7.842 35.752 -3.810 1.00 0.01 C ATOM 665 C SER A 45 8.490 34.931 -4.920 1.00 34.51 C ATOM 666 O SER A 45 9.499 34.261 -4.705 1.00 23.41 O ATOM 667 CB SER A 45 7.798 34.936 -2.517 1.00 21.54 C ATOM 668 OG SER A 45 6.573 34.234 -2.397 1.00 11.45 O ATOM 0 H SER A 45 5.802 35.425 -4.169 1.00 45.35 H new ATOM 0 HA SER A 45 8.442 36.647 -3.647 1.00 0.01 H new ATOM 0 HB2 SER A 45 8.628 34.230 -2.501 1.00 21.54 H new ATOM 0 HB3 SER A 45 7.926 35.598 -1.661 1.00 21.54 H new ATOM 0 HG SER A 45 6.571 33.719 -1.563 1.00 11.45 H new ATOM 674 N GLY A 46 7.901 34.990 -6.112 1.00 44.41 N ATOM 675 CA GLY A 46 8.434 34.248 -7.239 1.00 53.01 C ATOM 676 C GLY A 46 7.572 33.058 -7.610 1.00 25.54 C ATOM 677 O GLY A 46 6.823 32.544 -6.780 1.00 14.43 O ATOM 0 H GLY A 46 7.065 35.538 -6.316 1.00 44.41 H new ATOM 0 HA2 GLY A 46 8.520 34.912 -8.099 1.00 53.01 H new ATOM 0 HA3 GLY A 46 9.440 33.903 -7.000 1.00 53.01 H new ATOM 681 N ASN A 47 7.675 32.620 -8.860 1.00 43.43 N ATOM 682 CA ASN A 47 6.895 31.484 -9.340 1.00 33.34 C ATOM 683 C ASN A 47 7.353 30.191 -8.673 1.00 12.33 C ATOM 684 O ASN A 47 8.524 29.819 -8.753 1.00 34.21 O ATOM 685 CB ASN A 47 7.020 31.359 -10.860 1.00 35.43 C ATOM 686 CG ASN A 47 6.946 32.703 -11.558 1.00 50.12 C ATOM 687 OD1 ASN A 47 5.875 33.300 -11.668 1.00 74.10 O ATOM 688 ND2 ASN A 47 8.088 33.185 -12.033 1.00 73.15 N ATOM 0 H ASN A 47 8.291 33.034 -9.560 1.00 43.43 H new ATOM 0 HA ASN A 47 5.850 31.656 -9.081 1.00 33.34 H new ATOM 0 HB2 ASN A 47 7.966 30.877 -11.106 1.00 35.43 H new ATOM 0 HB3 ASN A 47 6.226 30.713 -11.235 1.00 35.43 H new ATOM 0 HD21 ASN A 47 8.101 34.085 -12.512 1.00 73.15 H new ATOM 0 HD22 ASN A 47 8.952 32.655 -11.919 1.00 73.15 H new ATOM 695 N ALA A 48 6.421 29.508 -8.015 1.00 25.22 N ATOM 696 CA ALA A 48 6.728 28.255 -7.337 1.00 20.31 C ATOM 697 C ALA A 48 6.626 27.073 -8.295 1.00 62.03 C ATOM 698 O ALA A 48 6.027 27.178 -9.366 1.00 5.43 O ATOM 699 CB ALA A 48 5.798 28.057 -6.149 1.00 11.11 C ATOM 0 H ALA A 48 5.447 29.802 -7.937 1.00 25.22 H new ATOM 0 HA ALA A 48 7.755 28.308 -6.976 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.038 27.117 -5.652 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.924 28.882 -5.447 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.765 28.030 -6.496 1.00 11.11 H new ATOM 705 N CYS A 49 7.214 25.948 -7.903 1.00 64.13 N ATOM 706 CA CYS A 49 7.191 24.745 -8.727 1.00 15.45 C ATOM 707 C CYS A 49 6.161 23.748 -8.203 1.00 75.41 C ATOM 708 O CYS A 49 6.236 23.307 -7.056 1.00 63.42 O ATOM 709 CB CYS A 49 8.575 24.096 -8.759 1.00 71.42 C ATOM 710 SG CYS A 49 8.615 22.468 -9.575 1.00 55.34 S ATOM 0 H CYS A 49 7.713 25.844 -7.019 1.00 64.13 H new ATOM 0 HA CYS A 49 6.910 25.034 -9.740 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.266 24.765 -9.272 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.937 23.987 -7.737 1.00 71.42 H new ATOM 715 N TRP A 50 5.202 23.396 -9.052 1.00 1.42 N ATOM 716 CA TRP A 50 4.158 22.450 -8.675 1.00 74.15 C ATOM 717 C TRP A 50 4.499 21.043 -9.153 1.00 11.11 C ATOM 718 O TRP A 50 5.011 20.859 -10.259 1.00 1.23 O ATOM 719 CB TRP A 50 2.812 22.887 -9.256 1.00 4.25 C ATOM 720 CG TRP A 50 1.770 21.808 -9.219 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.571 20.830 -10.149 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.787 21.604 -8.199 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.521 20.027 -9.769 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.024 20.480 -8.577 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.477 22.257 -7.003 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.028 20.001 -7.800 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.568 21.780 -6.235 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.310 20.660 -6.635 1.00 20.44 C ATOM 0 H TRP A 50 5.126 23.751 -10.005 1.00 1.42 H new ATOM 0 HA TRP A 50 4.090 22.437 -7.587 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.449 23.752 -8.701 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.957 23.207 -10.288 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.152 20.705 -11.051 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.170 19.224 -10.291 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.044 23.119 -6.685 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.601 19.139 -8.107 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.817 22.279 -5.310 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.120 20.311 -6.011 1.00 20.44 H new ATOM 739 N CYS A 51 4.214 20.052 -8.316 1.00 52.11 N ATOM 740 CA CYS A 51 4.491 18.661 -8.652 1.00 24.11 C ATOM 741 C CYS A 51 3.224 17.815 -8.554 1.00 3.13 C ATOM 742 O CYS A 51 2.421 17.984 -7.638 1.00 42.43 O ATOM 743 CB CYS A 51 5.568 18.095 -7.726 1.00 64.12 C ATOM 744 SG CYS A 51 7.261 18.622 -8.145 1.00 12.42 S ATOM 0 H CYS A 51 3.790 20.187 -7.398 1.00 52.11 H new ATOM 0 HA CYS A 51 4.851 18.627 -9.680 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.348 18.398 -6.702 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.520 17.006 -7.754 1.00 64.12 H new ATOM 749 N VAL A 52 3.054 16.903 -9.506 1.00 54.44 N ATOM 750 CA VAL A 52 1.888 16.029 -9.528 1.00 1.41 C ATOM 751 C VAL A 52 2.223 14.650 -8.969 1.00 35.23 C ATOM 752 O VAL A 52 3.342 14.159 -9.125 1.00 32.43 O ATOM 753 CB VAL A 52 1.331 15.870 -10.955 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.410 15.358 -11.896 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.127 14.941 -10.956 1.00 52.22 C ATOM 0 H VAL A 52 3.710 16.751 -10.272 1.00 54.44 H new ATOM 0 HA VAL A 52 1.130 16.498 -8.901 1.00 1.41 H new ATOM 0 HB VAL A 52 1.007 16.848 -11.311 1.00 54.13 H new ATOM 0 HG11 VAL A 52 1.997 15.252 -12.899 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.239 16.065 -11.917 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.768 14.389 -11.547 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.254 14.840 -11.972 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.423 13.961 -10.580 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.652 15.355 -10.316 1.00 52.22 H new ATOM 765 N LYS A 53 1.247 14.029 -8.316 1.00 51.52 N ATOM 766 CA LYS A 53 1.436 12.705 -7.734 1.00 13.22 C ATOM 767 C LYS A 53 2.821 12.580 -7.107 1.00 64.34 C ATOM 768 O LYS A 53 3.493 11.559 -7.261 1.00 33.52 O ATOM 769 CB LYS A 53 1.248 11.625 -8.802 1.00 33.14 C ATOM 770 CG LYS A 53 2.283 11.681 -9.913 1.00 4.22 C ATOM 771 CD LYS A 53 2.396 10.350 -10.637 1.00 55.13 C ATOM 772 CE LYS A 53 3.816 9.809 -10.591 1.00 4.23 C ATOM 773 NZ LYS A 53 3.934 8.634 -9.684 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.316 14.422 -8.176 1.00 51.52 H new ATOM 0 HA LYS A 53 0.689 12.568 -6.952 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.290 10.645 -8.327 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.254 11.726 -9.238 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.013 12.461 -10.624 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.252 11.952 -9.495 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.716 9.629 -10.183 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.085 10.472 -11.675 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.129 9.525 -11.596 1.00 4.23 H new ATOM 0 HE3 LYS A 53 4.493 10.595 -10.257 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.917 8.295 -9.681 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.660 8.911 -8.720 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 3.307 7.874 -10.017 1.00 64.11 H new ATOM 787 N LEU A 54 3.242 13.621 -6.400 1.00 73.42 N ATOM 788 CA LEU A 54 4.547 13.627 -5.748 1.00 32.35 C ATOM 789 C LEU A 54 4.567 12.668 -4.561 1.00 41.42 C ATOM 790 O LEU A 54 3.656 12.649 -3.733 1.00 13.33 O ATOM 791 CB LEU A 54 4.900 15.041 -5.282 1.00 4.33 C ATOM 792 CG LEU A 54 6.391 15.372 -5.212 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.038 15.216 -6.579 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.600 16.781 -4.678 1.00 71.44 C ATOM 0 H LEU A 54 2.699 14.473 -6.263 1.00 73.42 H new ATOM 0 HA LEU A 54 5.290 13.294 -6.473 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.421 15.753 -5.954 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.467 15.195 -4.293 1.00 4.33 H new ATOM 0 HG LEU A 54 6.867 14.671 -4.526 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.099 15.456 -6.509 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.920 14.188 -6.922 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.559 15.892 -7.287 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.667 16.999 -4.635 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.110 17.497 -5.338 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.173 16.858 -3.678 1.00 71.44 H new ATOM 806 N PRO A 55 5.630 11.856 -4.475 1.00 2.22 N ATOM 807 CA PRO A 55 5.796 10.881 -3.393 1.00 52.23 C ATOM 808 C PRO A 55 6.074 11.548 -2.050 1.00 61.32 C ATOM 809 O PRO A 55 6.698 12.608 -1.989 1.00 73.55 O ATOM 810 CB PRO A 55 7.005 10.056 -3.840 1.00 12.32 C ATOM 811 CG PRO A 55 7.774 10.965 -4.736 1.00 4.22 C ATOM 812 CD PRO A 55 6.752 11.825 -5.428 1.00 52.32 C ATOM 0 HA PRO A 55 4.894 10.289 -3.236 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.606 9.740 -2.987 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.695 9.152 -4.365 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.475 11.574 -4.166 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.360 10.397 -5.459 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.137 12.825 -5.628 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.453 11.401 -6.387 1.00 52.32 H new ATOM 820 N LYS A 56 5.608 10.922 -0.975 1.00 71.02 N ATOM 821 CA LYS A 56 5.808 11.453 0.368 1.00 11.21 C ATOM 822 C LYS A 56 7.294 11.571 0.691 1.00 14.11 C ATOM 823 O LYS A 56 7.708 12.458 1.439 1.00 22.21 O ATOM 824 CB LYS A 56 5.121 10.557 1.401 1.00 30.52 C ATOM 825 CG LYS A 56 3.785 11.097 1.882 1.00 75.11 C ATOM 826 CD LYS A 56 3.646 10.979 3.390 1.00 40.13 C ATOM 827 CE LYS A 56 3.385 9.542 3.815 1.00 75.31 C ATOM 828 NZ LYS A 56 1.931 9.272 3.991 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.088 10.045 -1.008 1.00 71.02 H new ATOM 0 HA LYS A 56 5.365 12.448 0.407 1.00 11.21 H new ATOM 0 HB2 LYS A 56 4.969 9.568 0.968 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.783 10.432 2.258 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.687 12.142 1.587 1.00 75.11 H new ATOM 0 HG3 LYS A 56 2.975 10.551 1.397 1.00 75.11 H new ATOM 0 HD2 LYS A 56 4.555 11.342 3.870 1.00 40.13 H new ATOM 0 HD3 LYS A 56 2.829 11.615 3.732 1.00 40.13 H new ATOM 0 HE2 LYS A 56 3.793 8.862 3.067 1.00 75.31 H new ATOM 0 HE3 LYS A 56 3.908 9.339 4.749 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 1.716 9.176 5.004 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 1.381 10.060 3.593 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.679 8.391 3.499 1.00 44.22 H new ATOM 842 N SER A 57 8.092 10.675 0.120 1.00 2.13 N ATOM 843 CA SER A 57 9.532 10.678 0.349 1.00 33.33 C ATOM 844 C SER A 57 10.123 12.059 0.081 1.00 62.13 C ATOM 845 O SER A 57 11.052 12.491 0.761 1.00 23.33 O ATOM 846 CB SER A 57 10.214 9.638 -0.543 1.00 1.10 C ATOM 847 OG SER A 57 10.058 8.332 -0.014 1.00 53.21 O ATOM 0 H SER A 57 7.766 9.938 -0.505 1.00 2.13 H new ATOM 0 HA SER A 57 9.709 10.423 1.394 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.790 9.681 -1.546 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.275 9.872 -0.635 1.00 1.10 H new ATOM 0 HG SER A 57 10.501 7.686 -0.603 1.00 53.21 H new ATOM 853 N GLU A 58 9.573 12.747 -0.916 1.00 1.11 N ATOM 854 CA GLU A 58 10.046 14.079 -1.274 1.00 12.11 C ATOM 855 C GLU A 58 9.483 15.130 -0.323 1.00 61.31 C ATOM 856 O GLU A 58 8.428 14.951 0.287 1.00 74.24 O ATOM 857 CB GLU A 58 9.650 14.415 -2.714 1.00 23.11 C ATOM 858 CG GLU A 58 10.319 13.529 -3.751 1.00 44.10 C ATOM 859 CD GLU A 58 11.825 13.707 -3.786 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.326 14.653 -3.144 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.501 12.899 -4.457 1.00 73.13 O1- ATOM 0 H GLU A 58 8.801 12.404 -1.488 1.00 1.11 H new ATOM 0 HA GLU A 58 11.133 14.085 -1.192 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.568 14.325 -2.815 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.904 15.455 -2.919 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.085 12.486 -3.538 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.907 13.753 -4.735 1.00 44.10 H new ATOM 868 N PRO A 59 10.203 16.254 -0.190 1.00 2.13 N ATOM 869 CA PRO A 59 9.796 17.357 0.686 1.00 51.42 C ATOM 870 C PRO A 59 8.565 18.091 0.161 1.00 2.41 C ATOM 871 O PRO A 59 8.234 17.997 -1.021 1.00 14.50 O ATOM 872 CB PRO A 59 11.014 18.284 0.679 1.00 51.43 C ATOM 873 CG PRO A 59 11.703 17.995 -0.610 1.00 64.20 C ATOM 874 CD PRO A 59 11.470 16.535 -0.886 1.00 62.41 C ATOM 0 HA PRO A 59 9.516 17.006 1.679 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.715 19.330 0.742 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.666 18.087 1.530 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.302 18.613 -1.414 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.769 18.214 -0.541 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.394 16.335 -1.955 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.284 15.919 -0.504 1.00 62.41 H new ATOM 882 N ILE A 60 7.894 18.819 1.047 1.00 53.33 N ATOM 883 CA ILE A 60 6.703 19.568 0.671 1.00 20.21 C ATOM 884 C ILE A 60 6.557 20.829 1.517 1.00 2.51 C ATOM 885 O ILE A 60 6.996 20.874 2.667 1.00 30.11 O ATOM 886 CB ILE A 60 5.430 18.715 0.820 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.388 18.059 2.202 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.369 17.659 -0.275 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.135 17.248 2.448 1.00 71.21 C ATOM 0 H ILE A 60 8.155 18.906 2.029 1.00 53.33 H new ATOM 0 HA ILE A 60 6.824 19.846 -0.376 1.00 20.21 H new ATOM 0 HB ILE A 60 4.561 19.365 0.720 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.258 17.412 2.315 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.466 18.833 2.965 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.464 17.064 -0.156 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.358 18.146 -1.250 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.242 17.010 -0.204 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.174 16.812 3.446 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.261 17.895 2.368 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.066 16.451 1.707 1.00 71.21 H new ATOM 901 N LYS A 61 5.935 21.853 0.941 1.00 32.50 N ATOM 902 CA LYS A 61 5.727 23.115 1.642 1.00 54.02 C ATOM 903 C LYS A 61 5.021 22.887 2.975 1.00 22.45 C ATOM 904 O LYS A 61 3.981 22.230 3.034 1.00 4.10 O ATOM 905 CB LYS A 61 4.908 24.074 0.776 1.00 71.21 C ATOM 906 CG LYS A 61 4.609 25.400 1.453 1.00 71.34 C ATOM 907 CD LYS A 61 5.884 26.152 1.795 1.00 5.13 C ATOM 908 CE LYS A 61 5.599 27.605 2.141 1.00 15.45 C ATOM 909 NZ LYS A 61 5.020 28.346 0.987 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.566 21.833 -0.010 1.00 32.50 H new ATOM 0 HA LYS A 61 6.703 23.558 1.839 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.448 24.263 -0.152 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.968 23.593 0.506 1.00 71.21 H new ATOM 0 HG2 LYS A 61 3.989 26.012 0.798 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.035 25.224 2.362 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.379 25.667 2.636 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.572 26.106 0.951 1.00 5.13 H new ATOM 0 HE2 LYS A 61 4.909 27.649 2.984 1.00 15.45 H new ATOM 0 HE3 LYS A 61 6.522 28.091 2.458 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 5.455 29.289 0.926 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 5.206 27.821 0.109 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 3.993 28.447 1.119 1.00 73.54 H new ATOM 923 N VAL A 62 5.592 23.435 4.043 1.00 2.00 N ATOM 924 CA VAL A 62 5.016 23.293 5.376 1.00 61.53 C ATOM 925 C VAL A 62 4.615 24.649 5.947 1.00 73.22 C ATOM 926 O VAL A 62 5.141 25.692 5.562 1.00 43.52 O ATOM 927 CB VAL A 62 6.000 22.611 6.343 1.00 74.52 C ATOM 928 CG1 VAL A 62 6.033 21.109 6.100 1.00 73.21 C ATOM 929 CG2 VAL A 62 7.389 23.213 6.202 1.00 54.44 C ATOM 0 H VAL A 62 6.453 23.981 4.012 1.00 2.00 H new ATOM 0 HA VAL A 62 4.129 22.668 5.273 1.00 61.53 H new ATOM 0 HB VAL A 62 5.657 22.782 7.363 1.00 74.52 H new ATOM 0 HG11 VAL A 62 6.734 20.644 6.793 1.00 73.21 H new ATOM 0 HG12 VAL A 62 5.038 20.693 6.257 1.00 73.21 H new ATOM 0 HG13 VAL A 62 6.351 20.913 5.076 1.00 73.21 H new ATOM 0 HG21 VAL A 62 8.072 22.719 6.893 1.00 54.44 H new ATOM 0 HG22 VAL A 62 7.744 23.075 5.181 1.00 54.44 H new ATOM 0 HG23 VAL A 62 7.349 24.278 6.431 1.00 54.44 H new ATOM 939 N PRO A 63 3.661 24.634 6.890 1.00 61.51 N ATOM 940 CA PRO A 63 3.169 25.854 7.537 1.00 21.53 C ATOM 941 C PRO A 63 4.209 26.482 8.460 1.00 73.24 C ATOM 942 O PRO A 63 4.795 25.804 9.302 1.00 41.53 O ATOM 943 CB PRO A 63 1.964 25.366 8.345 1.00 74.12 C ATOM 944 CG PRO A 63 2.238 23.925 8.601 1.00 15.31 C ATOM 945 CD PRO A 63 2.990 23.425 7.398 1.00 63.10 C ATOM 0 HA PRO A 63 2.927 26.630 6.811 1.00 21.53 H new ATOM 0 HB2 PRO A 63 1.862 25.921 9.277 1.00 74.12 H new ATOM 0 HB3 PRO A 63 1.035 25.500 7.791 1.00 74.12 H new ATOM 0 HG2 PRO A 63 2.826 23.795 9.510 1.00 15.31 H new ATOM 0 HG3 PRO A 63 1.310 23.370 8.739 1.00 15.31 H new ATOM 0 HD2 PRO A 63 3.708 22.650 7.666 1.00 63.10 H new ATOM 0 HD3 PRO A 63 2.319 22.995 6.654 1.00 63.10 H new ATOM 953 N GLY A 64 4.433 27.781 8.294 1.00 23.13 N ATOM 954 CA GLY A 64 5.402 28.478 9.119 1.00 11.10 C ATOM 955 C GLY A 64 5.980 29.699 8.430 1.00 34.11 C ATOM 956 O GLY A 64 5.284 30.693 8.226 1.00 32.33 O ATOM 0 H GLY A 64 3.961 28.364 7.603 1.00 23.13 H new ATOM 0 HA2 GLY A 64 4.928 28.782 10.052 1.00 11.10 H new ATOM 0 HA3 GLY A 64 6.211 27.795 9.380 1.00 11.10 H new ATOM 960 N LYS A 65 7.258 29.625 8.072 1.00 42.31 N ATOM 961 CA LYS A 65 7.930 30.732 7.402 1.00 23.03 C ATOM 962 C LYS A 65 9.275 30.289 6.837 1.00 62.50 C ATOM 963 O LYS A 65 9.949 29.432 7.410 1.00 5.15 O ATOM 964 CB LYS A 65 8.131 31.897 8.375 1.00 60.32 C ATOM 965 CG LYS A 65 8.054 33.262 7.713 1.00 40.14 C ATOM 966 CD LYS A 65 9.419 33.926 7.646 1.00 53.31 C ATOM 967 CE LYS A 65 9.299 35.442 7.606 1.00 23.22 C ATOM 968 NZ LYS A 65 8.478 35.904 6.452 1.00 71.43 N1+ ATOM 0 H LYS A 65 7.849 28.810 8.235 1.00 42.31 H new ATOM 0 HA LYS A 65 7.300 31.061 6.576 1.00 23.03 H new ATOM 0 HB2 LYS A 65 7.376 31.839 9.159 1.00 60.32 H new ATOM 0 HB3 LYS A 65 9.102 31.792 8.859 1.00 60.32 H new ATOM 0 HG2 LYS A 65 7.649 33.157 6.706 1.00 40.14 H new ATOM 0 HG3 LYS A 65 7.365 33.899 8.268 1.00 40.14 H new ATOM 0 HD2 LYS A 65 10.012 33.629 8.511 1.00 53.31 H new ATOM 0 HD3 LYS A 65 9.951 33.578 6.760 1.00 53.31 H new ATOM 0 HE2 LYS A 65 8.851 35.795 8.535 1.00 23.22 H new ATOM 0 HE3 LYS A 65 10.294 35.883 7.544 1.00 23.22 H new ATOM 0 HZ1 LYS A 65 8.559 36.937 6.360 1.00 71.43 H new ATOM 0 HZ2 LYS A 65 8.819 35.451 5.580 1.00 71.43 H new ATOM 0 HZ3 LYS A 65 7.483 35.647 6.609 1.00 71.43 H new ATOM 982 N CYS A 66 9.663 30.878 5.711 1.00 13.03 N ATOM 983 CA CYS A 66 10.928 30.546 5.069 1.00 2.42 C ATOM 984 C CYS A 66 12.092 31.249 5.763 1.00 75.11 C ATOM 985 O CYS A 66 11.980 32.408 6.164 1.00 61.03 O ATOM 986 CB CYS A 66 10.892 30.936 3.590 1.00 55.55 C ATOM 987 SG CYS A 66 12.484 30.735 2.728 1.00 51.12 S ATOM 0 H CYS A 66 9.118 31.589 5.224 1.00 13.03 H new ATOM 0 HA CYS A 66 11.076 29.469 5.151 1.00 2.42 H new ATOM 0 HB2 CYS A 66 10.139 30.332 3.084 1.00 55.55 H new ATOM 0 HB3 CYS A 66 10.575 31.976 3.507 1.00 55.55 H new ATOM 992 N HIS A 67 13.207 30.539 5.901 1.00 0.03 N ATOM 993 CA HIS A 67 14.392 31.094 6.545 1.00 61.43 C ATOM 994 C HIS A 67 14.053 31.639 7.930 1.00 44.01 C ATOM 995 O HIS A 67 14.701 32.563 8.419 1.00 74.20 O ATOM 996 CB HIS A 67 14.995 32.203 5.683 1.00 61.53 C ATOM 997 CG HIS A 67 15.828 31.691 4.547 1.00 41.11 C ATOM 998 ND1 HIS A 67 16.758 32.467 3.887 1.00 2.41 N ATOM 999 CD2 HIS A 67 15.867 30.475 3.955 1.00 62.21 C ATOM 1000 CE1 HIS A 67 17.332 31.750 2.937 1.00 4.43 C ATOM 1001 NE2 HIS A 67 16.809 30.537 2.959 1.00 3.04 N ATOM 0 H HIS A 67 13.315 29.578 5.576 1.00 0.03 H new ATOM 0 HA HIS A 67 15.123 30.293 6.657 1.00 61.43 H new ATOM 0 HB2 HIS A 67 14.190 32.820 5.284 1.00 61.53 H new ATOM 0 HB3 HIS A 67 15.609 32.848 6.312 1.00 61.53 H new ATOM 0 HD2 HIS A 67 15.268 29.615 4.217 1.00 62.21 H new ATOM 0 HE1 HIS A 67 18.098 32.096 2.259 1.00 4.43 H new ATOM 0 HE2 HIS A 67 17.064 29.770 2.336 1.00 3.04 H new TER 1009 HIS A 67