USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 486 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+ -147:sc= 0.297 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 30:sc= -1.39 USER MOD Set 2.1: A 13 GLN : amide:sc= -0.283 X(o=-0.28,f=0) USER MOD Set 2.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 153:sc= -0.821 (180deg=-1.77!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0629) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -5.56 K(o=-5.6,f=-3.6!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0675 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0626 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -80:sc= 1.16 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 73:sc= 0.0431 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.720 7.709 1.117 1.00 0.00 N ATOM 2 CA MET A 1 -4.706 7.034 0.266 1.00 0.00 C ATOM 3 C MET A 1 -5.368 6.133 -0.771 1.00 0.00 C ATOM 4 O MET A 1 -6.036 5.159 -0.425 1.00 0.00 O ATOM 5 CB MET A 1 -3.782 6.211 1.166 1.00 0.00 C ATOM 6 CG MET A 1 -2.489 5.791 0.489 1.00 0.00 C ATOM 7 SD MET A 1 -1.300 7.141 0.363 1.00 0.00 S ATOM 8 CE MET A 1 -1.074 7.556 2.090 1.00 0.00 C ATOM 0 H1 MET A 1 -5.373 8.651 1.389 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.609 7.807 0.586 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.888 7.142 1.972 1.00 0.00 H new ATOM 0 HA MET A 1 -4.132 7.789 -0.272 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.544 6.793 2.057 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.313 5.320 1.500 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.041 4.969 1.048 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.712 5.414 -0.509 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.085 7.991 2.233 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.834 8.275 2.394 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.165 6.654 2.696 1.00 0.00 H new ATOM 20 N TYR A 2 -5.177 6.464 -2.044 1.00 0.00 N ATOM 21 CA TYR A 2 -5.753 5.683 -3.131 1.00 0.00 C ATOM 22 C TYR A 2 -4.982 4.383 -3.331 1.00 0.00 C ATOM 23 O TYR A 2 -3.755 4.357 -3.237 1.00 0.00 O ATOM 24 CB TYR A 2 -5.755 6.497 -4.426 1.00 0.00 C ATOM 25 CG TYR A 2 -6.580 7.761 -4.346 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.824 7.764 -3.726 1.00 0.00 C ATOM 27 CD2 TYR A 2 -6.116 8.952 -4.891 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.582 8.917 -3.652 1.00 0.00 C ATOM 29 CE2 TYR A 2 -6.869 10.110 -4.819 1.00 0.00 C ATOM 30 CZ TYR A 2 -8.099 10.087 -4.200 1.00 0.00 C ATOM 31 OH TYR A 2 -8.851 11.237 -4.126 1.00 0.00 O ATOM 0 H TYR A 2 -4.628 7.268 -2.347 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.781 5.437 -2.866 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.728 6.759 -4.682 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -6.137 5.875 -5.236 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -8.205 6.850 -3.295 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.152 8.974 -5.378 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.547 8.902 -3.168 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.494 11.028 -5.246 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.368 11.972 -4.558 1.00 0.00 H new ATOM 41 N LYS A 3 -5.708 3.304 -3.604 1.00 0.00 N ATOM 42 CA LYS A 3 -5.090 1.999 -3.815 1.00 0.00 C ATOM 43 C LYS A 3 -4.105 2.040 -4.979 1.00 0.00 C ATOM 44 O LYS A 3 -3.027 1.451 -4.914 1.00 0.00 O ATOM 45 CB LYS A 3 -6.161 0.938 -4.078 1.00 0.00 C ATOM 46 CG LYS A 3 -5.675 -0.484 -3.851 1.00 0.00 C ATOM 47 CD LYS A 3 -5.080 -1.078 -5.116 1.00 0.00 C ATOM 48 CE LYS A 3 -6.118 -1.862 -5.904 1.00 0.00 C ATOM 49 NZ LYS A 3 -6.685 -1.063 -7.026 1.00 0.00 N ATOM 0 H LYS A 3 -6.725 3.307 -3.684 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.543 1.738 -2.909 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.017 1.129 -3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.511 1.034 -5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.927 -0.492 -3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.505 -1.104 -3.513 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.675 -0.280 -5.739 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.248 -1.733 -4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.664 -2.771 -6.299 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.922 -2.172 -5.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.257 -1.680 -7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.283 -0.303 -6.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.911 -0.647 -7.582 1.00 0.00 H new ATOM 63 N LYS A 4 -4.486 2.740 -6.043 1.00 0.00 N ATOM 64 CA LYS A 4 -3.639 2.859 -7.226 1.00 0.00 C ATOM 65 C LYS A 4 -2.238 3.339 -6.857 1.00 0.00 C ATOM 66 O LYS A 4 -1.243 2.852 -7.393 1.00 0.00 O ATOM 67 CB LYS A 4 -4.270 3.822 -8.234 1.00 0.00 C ATOM 68 CG LYS A 4 -3.491 3.938 -9.534 1.00 0.00 C ATOM 69 CD LYS A 4 -3.871 5.195 -10.298 1.00 0.00 C ATOM 70 CE LYS A 4 -2.969 6.363 -9.937 1.00 0.00 C ATOM 71 NZ LYS A 4 -3.374 7.615 -10.634 1.00 0.00 N ATOM 0 H LYS A 4 -5.376 3.234 -6.111 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.553 1.870 -7.677 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.284 3.489 -8.456 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.351 4.809 -7.779 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.422 3.950 -9.320 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.682 3.062 -10.154 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.808 5.003 -11.369 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.907 5.454 -10.081 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.996 6.523 -8.859 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.939 6.120 -10.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.733 8.387 -10.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.324 7.471 -11.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.348 7.862 -10.366 1.00 0.00 H new ATOM 85 N ASP A 5 -2.169 4.296 -5.937 1.00 0.00 N ATOM 86 CA ASP A 5 -0.888 4.839 -5.497 1.00 0.00 C ATOM 87 C ASP A 5 -0.015 3.750 -4.883 1.00 0.00 C ATOM 88 O ASP A 5 1.144 3.583 -5.261 1.00 0.00 O ATOM 89 CB ASP A 5 -1.110 5.966 -4.485 1.00 0.00 C ATOM 90 CG ASP A 5 -0.284 7.198 -4.799 1.00 0.00 C ATOM 91 OD1 ASP A 5 0.787 7.050 -5.426 1.00 0.00 O ATOM 92 OD2 ASP A 5 -0.707 8.310 -4.419 1.00 0.00 O ATOM 0 H ASP A 5 -2.983 4.711 -5.483 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.372 5.240 -6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.166 6.234 -4.471 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.858 5.608 -3.487 1.00 0.00 H new ATOM 97 N VAL A 6 -0.579 3.012 -3.933 1.00 0.00 N ATOM 98 CA VAL A 6 0.137 1.943 -3.263 1.00 0.00 C ATOM 99 C VAL A 6 0.635 0.903 -4.260 1.00 0.00 C ATOM 100 O VAL A 6 1.759 0.412 -4.151 1.00 0.00 O ATOM 101 CB VAL A 6 -0.756 1.250 -2.220 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.099 0.486 -1.236 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.636 2.255 -1.490 1.00 0.00 C ATOM 0 H VAL A 6 -1.538 3.140 -3.611 1.00 0.00 H new ATOM 0 HA VAL A 6 0.992 2.396 -2.762 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.411 0.552 -2.742 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.541 -0.002 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.681 -0.267 -1.768 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.774 1.175 -0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.255 1.734 -0.760 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.008 2.984 -0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.276 2.767 -2.208 1.00 0.00 H new ATOM 113 N ILE A 7 -0.210 0.567 -5.228 1.00 0.00 N ATOM 114 CA ILE A 7 0.141 -0.419 -6.243 1.00 0.00 C ATOM 115 C ILE A 7 1.216 0.115 -7.185 1.00 0.00 C ATOM 116 O ILE A 7 2.104 -0.623 -7.611 1.00 0.00 O ATOM 117 CB ILE A 7 -1.094 -0.836 -7.068 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.176 -1.411 -6.153 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.706 -1.846 -8.139 1.00 0.00 C ATOM 120 CD1 ILE A 7 -1.708 -2.594 -5.333 1.00 0.00 C ATOM 0 H ILE A 7 -1.144 0.963 -5.331 1.00 0.00 H new ATOM 0 HA ILE A 7 0.530 -1.291 -5.717 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.494 0.049 -7.562 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.525 -0.628 -5.480 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.030 -1.714 -6.759 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.590 -2.128 -8.710 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.032 -1.402 -8.807 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.281 -2.732 -7.667 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.527 -2.950 -4.708 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.386 -3.394 -6.000 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.874 -2.291 -4.700 1.00 0.00 H new ATOM 132 N ASP A 8 1.134 1.403 -7.500 1.00 0.00 N ATOM 133 CA ASP A 8 2.103 2.035 -8.386 1.00 0.00 C ATOM 134 C ASP A 8 3.422 2.254 -7.658 1.00 0.00 C ATOM 135 O ASP A 8 4.482 2.330 -8.278 1.00 0.00 O ATOM 136 CB ASP A 8 1.559 3.369 -8.903 1.00 0.00 C ATOM 137 CG ASP A 8 1.566 3.450 -10.417 1.00 0.00 C ATOM 138 OD1 ASP A 8 1.333 2.409 -11.068 1.00 0.00 O ATOM 139 OD2 ASP A 8 1.804 4.552 -10.952 1.00 0.00 O ATOM 0 H ASP A 8 0.407 2.029 -7.155 1.00 0.00 H new ATOM 0 HA ASP A 8 2.278 1.375 -9.235 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.541 3.508 -8.539 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.157 4.184 -8.496 1.00 0.00 H new ATOM 144 N HIS A 9 3.346 2.347 -6.335 1.00 0.00 N ATOM 145 CA HIS A 9 4.529 2.552 -5.517 1.00 0.00 C ATOM 146 C HIS A 9 5.228 1.223 -5.238 1.00 0.00 C ATOM 147 O HIS A 9 6.432 1.187 -4.982 1.00 0.00 O ATOM 148 CB HIS A 9 4.153 3.239 -4.201 1.00 0.00 C ATOM 149 CG HIS A 9 5.290 3.347 -3.230 1.00 0.00 C ATOM 150 ND1 HIS A 9 5.843 4.551 -2.849 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.976 2.392 -2.559 1.00 0.00 C ATOM 152 CE1 HIS A 9 6.821 4.332 -1.987 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.920 3.029 -1.793 1.00 0.00 N ATOM 0 H HIS A 9 2.475 2.283 -5.808 1.00 0.00 H new ATOM 0 HA HIS A 9 5.218 3.195 -6.065 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.776 4.239 -4.418 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.339 2.686 -3.733 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.811 1.326 -2.616 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.434 5.089 -1.521 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.589 2.571 -1.174 1.00 0.00 H new ATOM 162 N PHE A 10 4.464 0.136 -5.283 1.00 0.00 N ATOM 163 CA PHE A 10 5.010 -1.191 -5.031 1.00 0.00 C ATOM 164 C PHE A 10 5.320 -1.911 -6.338 1.00 0.00 C ATOM 165 O PHE A 10 6.369 -2.540 -6.480 1.00 0.00 O ATOM 166 CB PHE A 10 4.030 -2.020 -4.201 1.00 0.00 C ATOM 167 CG PHE A 10 3.999 -1.640 -2.747 1.00 0.00 C ATOM 168 CD1 PHE A 10 3.922 -0.311 -2.366 1.00 0.00 C ATOM 169 CD2 PHE A 10 4.046 -2.614 -1.763 1.00 0.00 C ATOM 170 CE1 PHE A 10 3.893 0.042 -1.032 1.00 0.00 C ATOM 171 CE2 PHE A 10 4.019 -2.267 -0.425 1.00 0.00 C ATOM 172 CZ PHE A 10 3.941 -0.937 -0.060 1.00 0.00 C ATOM 0 H PHE A 10 3.466 0.149 -5.492 1.00 0.00 H new ATOM 0 HA PHE A 10 5.939 -1.072 -4.473 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.029 -1.909 -4.618 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.296 -3.074 -4.287 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.884 0.459 -3.122 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.104 -3.655 -2.044 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.833 1.083 -0.749 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.059 -3.035 0.334 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.918 -0.663 0.985 1.00 0.00 H new ATOM 182 N GLY A 11 4.397 -1.818 -7.291 1.00 0.00 N ATOM 183 CA GLY A 11 4.586 -2.469 -8.574 1.00 0.00 C ATOM 184 C GLY A 11 3.611 -3.609 -8.792 1.00 0.00 C ATOM 185 O GLY A 11 3.272 -3.937 -9.929 1.00 0.00 O ATOM 0 H GLY A 11 3.522 -1.303 -7.197 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.468 -1.736 -9.372 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.606 -2.849 -8.639 1.00 0.00 H new ATOM 189 N THR A 12 3.159 -4.214 -7.697 1.00 0.00 N ATOM 190 CA THR A 12 2.216 -5.323 -7.770 1.00 0.00 C ATOM 191 C THR A 12 1.343 -5.374 -6.520 1.00 0.00 C ATOM 192 O THR A 12 1.491 -4.555 -5.614 1.00 0.00 O ATOM 193 CB THR A 12 2.966 -6.647 -7.936 1.00 0.00 C ATOM 194 OG1 THR A 12 3.910 -6.823 -6.897 1.00 0.00 O ATOM 195 CG2 THR A 12 3.707 -6.754 -9.252 1.00 0.00 C ATOM 0 H THR A 12 3.431 -3.954 -6.749 1.00 0.00 H new ATOM 0 HA THR A 12 1.573 -5.166 -8.636 1.00 0.00 H new ATOM 0 HB THR A 12 2.197 -7.419 -7.906 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.377 -7.676 -7.020 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.217 -7.716 -9.305 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.998 -6.673 -10.076 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.440 -5.950 -9.323 1.00 0.00 H new ATOM 203 N GLN A 13 0.432 -6.341 -6.479 1.00 0.00 N ATOM 204 CA GLN A 13 -0.464 -6.497 -5.340 1.00 0.00 C ATOM 205 C GLN A 13 0.158 -7.400 -4.279 1.00 0.00 C ATOM 206 O GLN A 13 0.220 -7.042 -3.103 1.00 0.00 O ATOM 207 CB GLN A 13 -1.806 -7.074 -5.792 1.00 0.00 C ATOM 208 CG GLN A 13 -2.451 -6.295 -6.926 1.00 0.00 C ATOM 209 CD GLN A 13 -3.939 -6.562 -7.046 1.00 0.00 C ATOM 210 OE1 GLN A 13 -4.734 -5.639 -7.220 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.322 -7.829 -6.950 1.00 0.00 N ATOM 0 H GLN A 13 0.295 -7.028 -7.221 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.629 -5.512 -4.904 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.660 -8.107 -6.109 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.488 -7.094 -4.942 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.289 -5.229 -6.767 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.962 -6.556 -7.865 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.628 -8.562 -6.806 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.311 -8.070 -7.021 1.00 0.00 H new ATOM 220 N ARG A 14 0.620 -8.573 -4.703 1.00 0.00 N ATOM 221 CA ARG A 14 1.241 -9.528 -3.791 1.00 0.00 C ATOM 222 C ARG A 14 2.354 -8.870 -2.981 1.00 0.00 C ATOM 223 O ARG A 14 2.627 -9.266 -1.848 1.00 0.00 O ATOM 224 CB ARG A 14 1.800 -10.719 -4.572 1.00 0.00 C ATOM 225 CG ARG A 14 1.904 -11.993 -3.748 1.00 0.00 C ATOM 226 CD ARG A 14 0.949 -13.065 -4.254 1.00 0.00 C ATOM 227 NE ARG A 14 1.171 -13.376 -5.662 1.00 0.00 N ATOM 228 CZ ARG A 14 0.282 -13.997 -6.434 1.00 0.00 C ATOM 229 NH1 ARG A 14 -0.890 -14.376 -5.936 1.00 0.00 N ATOM 230 NH2 ARG A 14 0.563 -14.242 -7.707 1.00 0.00 N ATOM 0 H ARG A 14 0.576 -8.885 -5.673 1.00 0.00 H new ATOM 0 HA ARG A 14 0.475 -9.880 -3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.164 -10.907 -5.437 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.788 -10.461 -4.953 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.927 -12.369 -3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.683 -11.771 -2.704 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.072 -13.970 -3.659 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.079 -12.730 -4.115 1.00 0.00 H new ATOM 0 HE ARG A 14 2.060 -13.101 -6.080 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.112 -14.191 -4.958 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.568 -14.851 -6.532 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.461 -13.954 -8.095 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.119 -14.718 -8.297 1.00 0.00 H new ATOM 244 N ALA A 15 2.991 -7.862 -3.569 1.00 0.00 N ATOM 245 CA ALA A 15 4.072 -7.149 -2.901 1.00 0.00 C ATOM 246 C ALA A 15 3.573 -6.464 -1.633 1.00 0.00 C ATOM 247 O ALA A 15 4.182 -6.583 -0.570 1.00 0.00 O ATOM 248 CB ALA A 15 4.693 -6.130 -3.844 1.00 0.00 C ATOM 0 H ALA A 15 2.777 -7.521 -4.506 1.00 0.00 H new ATOM 0 HA ALA A 15 4.834 -7.875 -2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.499 -5.605 -3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.092 -6.641 -4.720 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.934 -5.413 -4.156 1.00 0.00 H new ATOM 254 N VAL A 16 2.461 -5.746 -1.752 1.00 0.00 N ATOM 255 CA VAL A 16 1.881 -5.042 -0.616 1.00 0.00 C ATOM 256 C VAL A 16 1.517 -6.016 0.499 1.00 0.00 C ATOM 257 O VAL A 16 1.581 -5.677 1.681 1.00 0.00 O ATOM 258 CB VAL A 16 0.621 -4.237 -1.007 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.564 -2.946 -0.217 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.584 -3.940 -2.501 1.00 0.00 C ATOM 0 H VAL A 16 1.944 -5.637 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 16 2.642 -4.344 -0.266 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.251 -4.846 -0.769 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.327 -2.386 -0.499 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.528 -3.173 0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.451 -2.349 -0.431 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.316 -3.373 -2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.463 -3.358 -2.778 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.579 -4.877 -3.058 1.00 0.00 H new ATOM 270 N ALA A 17 1.134 -7.229 0.114 1.00 0.00 N ATOM 271 CA ALA A 17 0.757 -8.255 1.080 1.00 0.00 C ATOM 272 C ALA A 17 1.937 -8.628 1.973 1.00 0.00 C ATOM 273 O ALA A 17 1.754 -9.021 3.126 1.00 0.00 O ATOM 274 CB ALA A 17 0.226 -9.485 0.360 1.00 0.00 C ATOM 0 H ALA A 17 1.076 -7.526 -0.860 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.031 -7.851 1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.052 -10.243 1.092 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.649 -9.212 -0.230 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.998 -9.882 -0.299 1.00 0.00 H new ATOM 280 N LYS A 18 3.146 -8.501 1.436 1.00 0.00 N ATOM 281 CA LYS A 18 4.354 -8.826 2.187 1.00 0.00 C ATOM 282 C LYS A 18 4.682 -7.727 3.192 1.00 0.00 C ATOM 283 O LYS A 18 4.984 -8.004 4.353 1.00 0.00 O ATOM 284 CB LYS A 18 5.532 -9.034 1.231 1.00 0.00 C ATOM 285 CG LYS A 18 6.125 -10.432 1.291 1.00 0.00 C ATOM 286 CD LYS A 18 6.857 -10.783 0.006 1.00 0.00 C ATOM 287 CE LYS A 18 7.471 -12.172 0.075 1.00 0.00 C ATOM 288 NZ LYS A 18 7.275 -12.928 -1.194 1.00 0.00 N ATOM 0 H LYS A 18 3.316 -8.176 0.484 1.00 0.00 H new ATOM 0 HA LYS A 18 4.175 -9.750 2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.202 -8.832 0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.311 -8.308 1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.813 -10.500 2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.331 -11.158 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.164 -10.732 -0.834 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.639 -10.047 -0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.537 -12.088 0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.025 -12.726 0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.708 -13.870 -1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.258 -13.030 -1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.723 -12.412 -1.978 1.00 0.00 H new ATOM 302 N ALA A 19 4.622 -6.478 2.739 1.00 0.00 N ATOM 303 CA ALA A 19 4.913 -5.338 3.598 1.00 0.00 C ATOM 304 C ALA A 19 3.971 -5.298 4.797 1.00 0.00 C ATOM 305 O ALA A 19 4.404 -5.120 5.935 1.00 0.00 O ATOM 306 CB ALA A 19 4.817 -4.042 2.806 1.00 0.00 C ATOM 0 H ALA A 19 4.374 -6.231 1.781 1.00 0.00 H new ATOM 0 HA ALA A 19 5.931 -5.448 3.973 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.037 -3.199 3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.535 -4.062 1.987 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.810 -3.936 2.403 1.00 0.00 H new ATOM 312 N LEU A 20 2.679 -5.466 4.534 1.00 0.00 N ATOM 313 CA LEU A 20 1.674 -5.449 5.591 1.00 0.00 C ATOM 314 C LEU A 20 1.539 -6.824 6.235 1.00 0.00 C ATOM 315 O LEU A 20 1.227 -6.937 7.421 1.00 0.00 O ATOM 316 CB LEU A 20 0.323 -5.002 5.030 1.00 0.00 C ATOM 317 CG LEU A 20 0.124 -3.488 4.947 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.878 -3.141 3.857 1.00 0.00 C ATOM 319 CD2 LEU A 20 -0.333 -2.935 6.288 1.00 0.00 C ATOM 0 H LEU A 20 2.303 -5.616 3.598 1.00 0.00 H new ATOM 0 HA LEU A 20 1.996 -4.740 6.354 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.204 -5.424 4.032 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.468 -5.423 5.650 1.00 0.00 H new ATOM 0 HG LEU A 20 1.080 -3.029 4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.007 -2.060 3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.511 -3.503 2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.836 -3.612 4.080 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.469 -1.856 6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.277 -3.400 6.571 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.420 -3.151 7.046 1.00 0.00 H new ATOM 331 N GLY A 21 1.776 -7.868 5.447 1.00 0.00 N ATOM 332 CA GLY A 21 1.674 -9.222 5.959 1.00 0.00 C ATOM 333 C GLY A 21 0.291 -9.810 5.764 1.00 0.00 C ATOM 334 O GLY A 21 -0.130 -10.688 6.518 1.00 0.00 O ATOM 0 H GLY A 21 2.037 -7.800 4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.408 -9.853 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.921 -9.226 7.021 1.00 0.00 H new ATOM 338 N ILE A 22 -0.419 -9.326 4.750 1.00 0.00 N ATOM 339 CA ILE A 22 -1.763 -9.808 4.457 1.00 0.00 C ATOM 340 C ILE A 22 -1.783 -10.630 3.174 1.00 0.00 C ATOM 341 O ILE A 22 -0.749 -10.834 2.539 1.00 0.00 O ATOM 342 CB ILE A 22 -2.760 -8.641 4.320 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.291 -7.664 3.240 1.00 0.00 C ATOM 344 CG2 ILE A 22 -2.928 -7.927 5.652 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.299 -6.580 2.927 1.00 0.00 C ATOM 0 H ILE A 22 -0.085 -8.599 4.117 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.064 -10.438 5.295 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.728 -9.044 4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.359 -7.200 3.561 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.073 -8.220 2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.635 -7.106 5.538 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.304 -8.629 6.396 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.965 -7.534 5.978 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.900 -5.924 2.153 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.225 -7.035 2.575 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.500 -5.999 3.827 1.00 0.00 H new ATOM 357 N SER A 23 -2.969 -11.099 2.796 1.00 0.00 N ATOM 358 CA SER A 23 -3.123 -11.898 1.586 1.00 0.00 C ATOM 359 C SER A 23 -3.378 -11.007 0.376 1.00 0.00 C ATOM 360 O SER A 23 -3.750 -9.842 0.518 1.00 0.00 O ATOM 361 CB SER A 23 -4.272 -12.894 1.752 1.00 0.00 C ATOM 362 OG SER A 23 -5.242 -12.409 2.663 1.00 0.00 O ATOM 0 H SER A 23 -3.836 -10.939 3.310 1.00 0.00 H new ATOM 0 HA SER A 23 -2.196 -12.447 1.421 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.739 -13.080 0.785 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.882 -13.848 2.106 1.00 0.00 H new ATOM 0 HG SER A 23 -5.966 -13.064 2.749 1.00 0.00 H new ATOM 368 N ASP A 24 -3.173 -11.561 -0.815 1.00 0.00 N ATOM 369 CA ASP A 24 -3.381 -10.815 -2.052 1.00 0.00 C ATOM 370 C ASP A 24 -4.819 -10.314 -2.152 1.00 0.00 C ATOM 371 O ASP A 24 -5.082 -9.271 -2.748 1.00 0.00 O ATOM 372 CB ASP A 24 -3.049 -11.690 -3.261 1.00 0.00 C ATOM 373 CG ASP A 24 -3.703 -13.056 -3.184 1.00 0.00 C ATOM 374 OD1 ASP A 24 -4.951 -13.115 -3.173 1.00 0.00 O ATOM 375 OD2 ASP A 24 -2.970 -14.066 -3.135 1.00 0.00 O ATOM 0 H ASP A 24 -2.863 -12.523 -0.950 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.715 -9.952 -2.042 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.374 -11.186 -4.171 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.968 -11.811 -3.332 1.00 0.00 H new ATOM 380 N ALA A 25 -5.744 -11.065 -1.564 1.00 0.00 N ATOM 381 CA ALA A 25 -7.154 -10.698 -1.588 1.00 0.00 C ATOM 382 C ALA A 25 -7.393 -9.382 -0.854 1.00 0.00 C ATOM 383 O ALA A 25 -8.106 -8.507 -1.344 1.00 0.00 O ATOM 384 CB ALA A 25 -7.998 -11.806 -0.974 1.00 0.00 C ATOM 0 H ALA A 25 -5.542 -11.931 -1.065 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.450 -10.563 -2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.049 -11.519 -0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.860 -12.726 -1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.690 -11.968 0.059 1.00 0.00 H new ATOM 390 N ALA A 26 -6.789 -9.248 0.323 1.00 0.00 N ATOM 391 CA ALA A 26 -6.935 -8.038 1.123 1.00 0.00 C ATOM 392 C ALA A 26 -6.467 -6.809 0.352 1.00 0.00 C ATOM 393 O ALA A 26 -7.054 -5.732 0.469 1.00 0.00 O ATOM 394 CB ALA A 26 -6.160 -8.173 2.426 1.00 0.00 C ATOM 0 H ALA A 26 -6.194 -9.962 0.743 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.993 -7.908 1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.277 -7.263 3.015 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.543 -9.023 2.991 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.104 -8.330 2.207 1.00 0.00 H new ATOM 400 N VAL A 27 -5.411 -6.977 -0.435 1.00 0.00 N ATOM 401 CA VAL A 27 -4.866 -5.881 -1.227 1.00 0.00 C ATOM 402 C VAL A 27 -5.742 -5.593 -2.442 1.00 0.00 C ATOM 403 O VAL A 27 -6.033 -4.438 -2.751 1.00 0.00 O ATOM 404 CB VAL A 27 -3.433 -6.189 -1.700 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.846 -5.000 -2.449 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.552 -6.570 -0.519 1.00 0.00 C ATOM 0 H VAL A 27 -4.915 -7.862 -0.542 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.846 -5.003 -0.582 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.472 -7.036 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.833 -5.239 -2.774 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.464 -4.777 -3.319 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.820 -4.132 -1.790 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.543 -6.784 -0.872 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.520 -5.745 0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.961 -7.454 -0.030 1.00 0.00 H new ATOM 416 N SER A 28 -6.159 -6.650 -3.129 1.00 0.00 N ATOM 417 CA SER A 28 -7.002 -6.509 -4.312 1.00 0.00 C ATOM 418 C SER A 28 -8.398 -6.026 -3.930 1.00 0.00 C ATOM 419 O SER A 28 -9.056 -5.328 -4.702 1.00 0.00 O ATOM 420 CB SER A 28 -7.097 -7.840 -5.058 1.00 0.00 C ATOM 421 OG SER A 28 -7.623 -7.659 -6.362 1.00 0.00 O ATOM 0 H SER A 28 -5.928 -7.614 -2.888 1.00 0.00 H new ATOM 0 HA SER A 28 -6.546 -5.766 -4.966 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.109 -8.296 -5.121 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.731 -8.529 -4.499 1.00 0.00 H new ATOM 0 HG SER A 28 -7.672 -8.525 -6.818 1.00 0.00 H new ATOM 427 N GLN A 29 -8.842 -6.402 -2.735 1.00 0.00 N ATOM 428 CA GLN A 29 -10.160 -6.005 -2.251 1.00 0.00 C ATOM 429 C GLN A 29 -10.200 -4.517 -1.912 1.00 0.00 C ATOM 430 O GLN A 29 -11.270 -3.919 -1.839 1.00 0.00 O ATOM 431 CB GLN A 29 -10.540 -6.829 -1.019 1.00 0.00 C ATOM 432 CG GLN A 29 -12.030 -6.806 -0.709 1.00 0.00 C ATOM 433 CD GLN A 29 -12.340 -7.340 0.674 1.00 0.00 C ATOM 434 OE1 GLN A 29 -12.380 -6.587 1.648 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.570 -8.644 0.766 1.00 0.00 N ATOM 0 H GLN A 29 -8.310 -6.980 -2.085 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.880 -6.193 -3.047 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.224 -7.861 -1.171 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.992 -6.452 -0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.400 -5.784 -0.792 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.562 -7.399 -1.452 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.526 -9.230 -0.068 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.791 -9.060 1.671 1.00 0.00 H new ATOM 444 N TRP A 30 -9.027 -3.923 -1.705 1.00 0.00 N ATOM 445 CA TRP A 30 -8.935 -2.505 -1.373 1.00 0.00 C ATOM 446 C TRP A 30 -9.701 -1.654 -2.381 1.00 0.00 C ATOM 447 O TRP A 30 -9.437 -1.706 -3.581 1.00 0.00 O ATOM 448 CB TRP A 30 -7.470 -2.063 -1.329 1.00 0.00 C ATOM 449 CG TRP A 30 -6.749 -2.493 -0.086 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.308 -2.964 1.068 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.333 -2.491 0.123 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.325 -3.254 1.983 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.104 -2.972 1.427 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.237 -2.131 -0.663 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.823 -3.100 1.959 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -2.967 -2.257 -0.134 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.768 -2.740 1.167 1.00 0.00 C ATOM 0 H TRP A 30 -8.128 -4.402 -1.761 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.383 -2.362 -0.390 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -6.951 -2.468 -2.198 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.425 -0.977 -1.408 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.367 -3.090 1.236 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.479 -3.620 2.923 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.379 -1.760 -1.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.668 -3.471 2.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.113 -1.979 -0.733 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.763 -2.829 1.551 1.00 0.00 H new ATOM 468 N LYS A 31 -10.640 -0.865 -1.883 1.00 0.00 N ATOM 469 CA LYS A 31 -11.450 0.001 -2.737 1.00 0.00 C ATOM 470 C LYS A 31 -10.680 1.270 -3.095 1.00 0.00 C ATOM 471 O LYS A 31 -9.467 1.343 -2.905 1.00 0.00 O ATOM 472 CB LYS A 31 -12.760 0.356 -2.041 1.00 0.00 C ATOM 473 CG LYS A 31 -13.990 -0.160 -2.767 1.00 0.00 C ATOM 474 CD LYS A 31 -14.620 0.918 -3.636 1.00 0.00 C ATOM 475 CE LYS A 31 -16.140 0.864 -3.578 1.00 0.00 C ATOM 476 NZ LYS A 31 -16.750 2.205 -3.801 1.00 0.00 N ATOM 0 H LYS A 31 -10.863 -0.804 -0.890 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.678 -0.537 -3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.747 -0.051 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.831 1.440 -1.948 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -13.716 -1.014 -3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -14.720 -0.515 -2.040 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.277 1.899 -3.307 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -14.290 0.795 -4.667 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.508 0.167 -4.331 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -16.453 0.479 -2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.786 2.127 -3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.419 2.863 -3.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.472 2.562 -4.737 1.00 0.00 H new ATOM 490 N GLU A 32 -11.390 2.267 -3.610 1.00 0.00 N ATOM 491 CA GLU A 32 -10.770 3.534 -3.993 1.00 0.00 C ATOM 492 C GLU A 32 -9.891 4.076 -2.873 1.00 0.00 C ATOM 493 O GLU A 32 -8.881 4.733 -3.130 1.00 0.00 O ATOM 494 CB GLU A 32 -11.850 4.561 -4.353 1.00 0.00 C ATOM 495 CG GLU A 32 -11.600 5.260 -5.679 1.00 0.00 C ATOM 496 CD GLU A 32 -12.610 6.365 -5.949 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.820 6.125 -5.772 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.180 7.472 -6.338 1.00 0.00 O ATOM 0 H GLU A 32 -12.396 2.224 -3.773 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.140 3.353 -4.864 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.818 4.061 -4.391 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.908 5.309 -3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.595 5.681 -5.681 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.641 4.529 -6.486 1.00 0.00 H new ATOM 505 N VAL A 33 -10.270 3.797 -1.632 1.00 0.00 N ATOM 506 CA VAL A 33 -9.517 4.254 -0.474 1.00 0.00 C ATOM 507 C VAL A 33 -9.188 3.095 0.459 1.00 0.00 C ATOM 508 O VAL A 33 -10.070 2.523 1.092 1.00 0.00 O ATOM 509 CB VAL A 33 -10.280 5.331 0.313 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.417 5.920 1.412 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.780 6.420 -0.624 1.00 0.00 C ATOM 0 H VAL A 33 -11.101 3.252 -1.402 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.592 4.687 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 33 -11.142 4.859 0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.983 6.679 1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -9.118 5.131 2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.528 6.374 0.973 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.318 7.175 -0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.932 6.884 -1.128 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.449 5.983 -1.366 1.00 0.00 H new ATOM 521 N ILE A 34 -7.905 2.752 0.543 1.00 0.00 N ATOM 522 CA ILE A 34 -7.460 1.662 1.401 1.00 0.00 C ATOM 523 C ILE A 34 -7.847 1.912 2.856 1.00 0.00 C ATOM 524 O ILE A 34 -8.105 3.048 3.251 1.00 0.00 O ATOM 525 CB ILE A 34 -5.934 1.466 1.316 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.206 2.752 1.710 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.531 1.033 -0.084 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.701 2.612 1.723 1.00 0.00 C ATOM 0 H ILE A 34 -7.157 3.214 0.027 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.956 0.759 1.045 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.648 0.681 2.015 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.483 3.545 1.015 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.543 3.063 2.699 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.450 0.899 -0.126 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.023 0.092 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.830 1.797 -0.801 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.250 3.562 2.011 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.413 1.842 2.439 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.353 2.332 0.729 1.00 0.00 H new ATOM 540 N PRO A 35 -7.895 0.848 3.677 1.00 0.00 N ATOM 541 CA PRO A 35 -8.255 0.958 5.094 1.00 0.00 C ATOM 542 C PRO A 35 -7.463 2.047 5.811 1.00 0.00 C ATOM 543 O PRO A 35 -6.421 2.491 5.330 1.00 0.00 O ATOM 544 CB PRO A 35 -7.902 -0.420 5.656 1.00 0.00 C ATOM 545 CG PRO A 35 -8.024 -1.342 4.494 1.00 0.00 C ATOM 546 CD PRO A 35 -7.604 -0.547 3.288 1.00 0.00 C ATOM 0 HA PRO A 35 -9.301 1.233 5.230 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.893 -0.433 6.068 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.579 -0.705 6.461 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.390 -2.219 4.623 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.047 -1.702 4.387 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.547 -0.689 3.062 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -8.162 -0.841 2.399 1.00 0.00 H new ATOM 554 N GLU A 36 -7.970 2.476 6.963 1.00 0.00 N ATOM 555 CA GLU A 36 -7.315 3.515 7.749 1.00 0.00 C ATOM 556 C GLU A 36 -6.009 3.007 8.353 1.00 0.00 C ATOM 557 O GLU A 36 -5.013 3.730 8.399 1.00 0.00 O ATOM 558 CB GLU A 36 -8.246 4.006 8.858 1.00 0.00 C ATOM 559 CG GLU A 36 -7.651 5.118 9.707 1.00 0.00 C ATOM 560 CD GLU A 36 -8.187 5.119 11.125 1.00 0.00 C ATOM 561 OE1 GLU A 36 -7.786 4.234 11.912 1.00 0.00 O ATOM 562 OE2 GLU A 36 -9.007 6.003 11.451 1.00 0.00 O ATOM 0 H GLU A 36 -8.833 2.119 7.373 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.083 4.345 7.082 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.175 4.360 8.411 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.503 3.166 9.503 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.567 5.010 9.732 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.865 6.080 9.241 1.00 0.00 H new ATOM 569 N LYS A 37 -6.020 1.764 8.819 1.00 0.00 N ATOM 570 CA LYS A 37 -4.837 1.166 9.425 1.00 0.00 C ATOM 571 C LYS A 37 -3.885 0.615 8.365 1.00 0.00 C ATOM 572 O LYS A 37 -2.712 0.371 8.644 1.00 0.00 O ATOM 573 CB LYS A 37 -5.240 0.051 10.393 1.00 0.00 C ATOM 574 CG LYS A 37 -5.827 0.564 11.698 1.00 0.00 C ATOM 575 CD LYS A 37 -4.746 1.112 12.616 1.00 0.00 C ATOM 576 CE LYS A 37 -5.329 2.035 13.675 1.00 0.00 C ATOM 577 NZ LYS A 37 -6.112 1.286 14.696 1.00 0.00 N ATOM 0 H LYS A 37 -6.835 1.151 8.789 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.316 1.949 9.976 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.969 -0.597 9.906 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.366 -0.562 10.613 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.558 1.345 11.488 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.359 -0.243 12.201 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.224 0.286 13.099 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.007 1.654 12.026 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.522 2.580 14.165 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.970 2.776 13.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.492 1.952 15.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.897 0.786 14.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.494 0.597 15.170 1.00 0.00 H new ATOM 591 N ASP A 38 -4.391 0.424 7.151 1.00 0.00 N ATOM 592 CA ASP A 38 -3.571 -0.092 6.063 1.00 0.00 C ATOM 593 C ASP A 38 -2.717 1.020 5.467 1.00 0.00 C ATOM 594 O ASP A 38 -1.508 0.862 5.293 1.00 0.00 O ATOM 595 CB ASP A 38 -4.453 -0.715 4.980 1.00 0.00 C ATOM 596 CG ASP A 38 -4.923 -2.110 5.348 1.00 0.00 C ATOM 597 OD1 ASP A 38 -4.967 -2.422 6.557 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.246 -2.888 4.427 1.00 0.00 O ATOM 0 H ASP A 38 -5.360 0.618 6.897 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.912 -0.862 6.464 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.319 -0.076 4.809 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.898 -0.757 4.043 1.00 0.00 H new ATOM 603 N ALA A 39 -3.351 2.148 5.167 1.00 0.00 N ATOM 604 CA ALA A 39 -2.645 3.291 4.602 1.00 0.00 C ATOM 605 C ALA A 39 -1.561 3.782 5.554 1.00 0.00 C ATOM 606 O ALA A 39 -0.557 4.352 5.124 1.00 0.00 O ATOM 607 CB ALA A 39 -3.623 4.413 4.286 1.00 0.00 C ATOM 0 H ALA A 39 -4.351 2.295 5.305 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.166 2.974 3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.081 5.260 3.865 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.361 4.060 3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.128 4.724 5.201 1.00 0.00 H new ATOM 613 N TYR A 40 -1.767 3.556 6.849 1.00 0.00 N ATOM 614 CA TYR A 40 -0.802 3.975 7.858 1.00 0.00 C ATOM 615 C TYR A 40 0.466 3.128 7.783 1.00 0.00 C ATOM 616 O TYR A 40 1.571 3.657 7.677 1.00 0.00 O ATOM 617 CB TYR A 40 -1.416 3.873 9.256 1.00 0.00 C ATOM 618 CG TYR A 40 -0.471 4.290 10.359 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.400 5.614 10.773 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.353 3.361 10.980 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.465 6.000 11.778 1.00 0.00 C ATOM 622 CE2 TYR A 40 1.221 3.739 11.987 1.00 0.00 C ATOM 623 CZ TYR A 40 1.274 5.059 12.382 1.00 0.00 C ATOM 624 OH TYR A 40 2.138 5.441 13.383 1.00 0.00 O ATOM 0 H TYR A 40 -2.592 3.086 7.222 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.536 5.014 7.661 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.309 4.496 9.299 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.735 2.845 9.430 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.031 6.353 10.302 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.315 2.327 10.671 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.508 7.033 12.090 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.854 3.004 12.462 1.00 0.00 H new ATOM 0 HH TYR A 40 2.634 4.659 13.703 1.00 0.00 H new ATOM 634 N ARG A 41 0.294 1.812 7.835 1.00 0.00 N ATOM 635 CA ARG A 41 1.423 0.890 7.772 1.00 0.00 C ATOM 636 C ARG A 41 2.235 1.104 6.498 1.00 0.00 C ATOM 637 O ARG A 41 3.431 0.815 6.457 1.00 0.00 O ATOM 638 CB ARG A 41 0.926 -0.558 7.842 1.00 0.00 C ATOM 639 CG ARG A 41 1.504 -1.344 9.009 1.00 0.00 C ATOM 640 CD ARG A 41 0.457 -2.240 9.650 1.00 0.00 C ATOM 641 NE ARG A 41 1.059 -3.260 10.505 1.00 0.00 N ATOM 642 CZ ARG A 41 0.428 -4.362 10.900 1.00 0.00 C ATOM 643 NH1 ARG A 41 -0.822 -4.594 10.519 1.00 0.00 N ATOM 644 NH2 ARG A 41 1.050 -5.239 11.677 1.00 0.00 N ATOM 0 H ARG A 41 -0.616 1.359 7.921 1.00 0.00 H new ATOM 0 HA ARG A 41 2.071 1.088 8.626 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.161 -0.557 7.918 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.180 -1.066 6.911 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.340 -1.951 8.662 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.899 -0.653 9.754 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.229 -1.632 10.239 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.133 -2.722 8.871 1.00 0.00 H new ATOM 0 HE ARG A 41 2.020 -3.119 10.817 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.305 -3.925 9.919 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.300 -5.441 10.826 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.012 -5.068 11.971 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.567 -6.084 11.980 1.00 0.00 H new ATOM 658 N LEU A 42 1.579 1.612 5.458 1.00 0.00 N ATOM 659 CA LEU A 42 2.242 1.864 4.185 1.00 0.00 C ATOM 660 C LEU A 42 3.400 2.840 4.354 1.00 0.00 C ATOM 661 O LEU A 42 4.484 2.635 3.808 1.00 0.00 O ATOM 662 CB LEU A 42 1.243 2.414 3.165 1.00 0.00 C ATOM 663 CG LEU A 42 0.275 1.381 2.586 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.620 2.022 1.536 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.040 0.208 1.991 1.00 0.00 C ATOM 0 H LEU A 42 0.589 1.857 5.473 1.00 0.00 H new ATOM 0 HA LEU A 42 2.640 0.917 3.821 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.664 3.207 3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.798 2.870 2.345 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.354 1.007 3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.303 1.274 1.134 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.194 2.830 1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.006 2.423 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.335 -0.517 1.584 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.693 0.566 1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.640 -0.266 2.767 1.00 0.00 H new ATOM 677 N GLU A 43 3.166 3.904 5.116 1.00 0.00 N ATOM 678 CA GLU A 43 4.194 4.911 5.357 1.00 0.00 C ATOM 679 C GLU A 43 5.475 4.270 5.886 1.00 0.00 C ATOM 680 O GLU A 43 6.572 4.571 5.416 1.00 0.00 O ATOM 681 CB GLU A 43 3.683 5.958 6.350 1.00 0.00 C ATOM 682 CG GLU A 43 4.092 7.380 6.002 1.00 0.00 C ATOM 683 CD GLU A 43 4.959 8.017 7.069 1.00 0.00 C ATOM 684 OE1 GLU A 43 4.639 7.862 8.266 1.00 0.00 O ATOM 685 OE2 GLU A 43 5.961 8.672 6.708 1.00 0.00 O ATOM 0 H GLU A 43 2.275 4.091 5.576 1.00 0.00 H new ATOM 0 HA GLU A 43 4.422 5.398 4.409 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.595 5.903 6.395 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.056 5.715 7.345 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.632 7.377 5.055 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.198 7.986 5.857 1.00 0.00 H new ATOM 692 N ILE A 44 5.327 3.389 6.868 1.00 0.00 N ATOM 693 CA ILE A 44 6.465 2.707 7.467 1.00 0.00 C ATOM 694 C ILE A 44 7.252 1.898 6.439 1.00 0.00 C ATOM 695 O ILE A 44 8.480 1.980 6.379 1.00 0.00 O ATOM 696 CB ILE A 44 6.010 1.771 8.594 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.040 2.496 9.529 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.213 1.252 9.369 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.370 3.958 9.758 1.00 0.00 C ATOM 0 H ILE A 44 4.425 3.130 7.267 1.00 0.00 H new ATOM 0 HA ILE A 44 7.115 3.483 7.872 1.00 0.00 H new ATOM 0 HB ILE A 44 5.491 0.920 8.152 1.00 0.00 H new ATOM 0 HG12 ILE A 44 4.033 2.423 9.117 1.00 0.00 H new ATOM 0 HG13 ILE A 44 5.029 1.983 10.491 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.874 0.589 10.165 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.871 0.703 8.695 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.756 2.092 9.802 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.634 4.396 10.432 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.362 4.042 10.201 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.352 4.489 8.806 1.00 0.00 H new ATOM 711 N VAL A 45 6.541 1.106 5.642 1.00 0.00 N ATOM 712 CA VAL A 45 7.173 0.268 4.628 1.00 0.00 C ATOM 713 C VAL A 45 7.757 1.094 3.486 1.00 0.00 C ATOM 714 O VAL A 45 8.835 0.788 2.976 1.00 0.00 O ATOM 715 CB VAL A 45 6.182 -0.751 4.040 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.893 -1.859 5.038 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.897 -0.064 3.604 1.00 0.00 C ATOM 0 H VAL A 45 5.525 1.027 5.679 1.00 0.00 H new ATOM 0 HA VAL A 45 7.981 -0.259 5.135 1.00 0.00 H new ATOM 0 HB VAL A 45 6.640 -1.201 3.159 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.190 -2.568 4.601 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.820 -2.375 5.288 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.461 -1.431 5.942 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.211 -0.804 3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.434 0.421 4.463 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.124 0.684 2.844 1.00 0.00 H new ATOM 727 N THR A 46 7.032 2.128 3.080 1.00 0.00 N ATOM 728 CA THR A 46 7.467 2.988 1.987 1.00 0.00 C ATOM 729 C THR A 46 8.511 4.013 2.438 1.00 0.00 C ATOM 730 O THR A 46 8.788 4.975 1.720 1.00 0.00 O ATOM 731 CB THR A 46 6.258 3.709 1.393 1.00 0.00 C ATOM 732 OG1 THR A 46 5.620 4.511 2.372 1.00 0.00 O ATOM 733 CG2 THR A 46 5.221 2.768 0.820 1.00 0.00 C ATOM 0 H THR A 46 6.137 2.392 3.493 1.00 0.00 H new ATOM 0 HA THR A 46 7.936 2.355 1.234 1.00 0.00 H new ATOM 0 HB THR A 46 6.656 4.320 0.583 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.048 3.948 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.390 3.345 0.415 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.670 2.172 0.025 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.855 2.108 1.606 1.00 0.00 H new ATOM 741 N ALA A 47 9.092 3.807 3.616 1.00 0.00 N ATOM 742 CA ALA A 47 10.105 4.719 4.134 1.00 0.00 C ATOM 743 C ALA A 47 9.557 6.135 4.270 1.00 0.00 C ATOM 744 O ALA A 47 10.308 7.109 4.211 1.00 0.00 O ATOM 745 CB ALA A 47 11.330 4.710 3.232 1.00 0.00 C ATOM 0 H ALA A 47 8.879 3.019 4.228 1.00 0.00 H new ATOM 0 HA ALA A 47 10.393 4.375 5.127 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.079 5.395 3.629 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.744 3.703 3.191 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.045 5.026 2.228 1.00 0.00 H new ATOM 751 N GLY A 48 8.246 6.243 4.454 1.00 0.00 N ATOM 752 CA GLY A 48 7.622 7.546 4.596 1.00 0.00 C ATOM 753 C GLY A 48 7.546 8.302 3.285 1.00 0.00 C ATOM 754 O GLY A 48 7.771 9.512 3.246 1.00 0.00 O ATOM 0 H GLY A 48 7.604 5.452 4.507 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.617 7.421 4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.184 8.137 5.320 1.00 0.00 H new ATOM 758 N ALA A 49 7.228 7.591 2.209 1.00 0.00 N ATOM 759 CA ALA A 49 7.123 8.205 0.892 1.00 0.00 C ATOM 760 C ALA A 49 5.731 8.787 0.670 1.00 0.00 C ATOM 761 O ALA A 49 5.584 9.899 0.163 1.00 0.00 O ATOM 762 CB ALA A 49 7.452 7.191 -0.193 1.00 0.00 C ATOM 0 H ALA A 49 7.039 6.589 2.224 1.00 0.00 H new ATOM 0 HA ALA A 49 7.844 9.021 0.840 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.369 7.665 -1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.469 6.825 -0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.754 6.356 -0.134 1.00 0.00 H new ATOM 768 N LEU A 50 4.711 8.025 1.053 1.00 0.00 N ATOM 769 CA LEU A 50 3.328 8.465 0.899 1.00 0.00 C ATOM 770 C LEU A 50 2.826 9.133 2.176 1.00 0.00 C ATOM 771 O LEU A 50 2.875 8.544 3.256 1.00 0.00 O ATOM 772 CB LEU A 50 2.431 7.278 0.540 1.00 0.00 C ATOM 773 CG LEU A 50 2.948 6.396 -0.597 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.305 5.019 -0.541 1.00 0.00 C ATOM 775 CD2 LEU A 50 2.685 7.056 -1.943 1.00 0.00 C ATOM 0 H LEU A 50 4.816 7.101 1.472 1.00 0.00 H new ATOM 0 HA LEU A 50 3.291 9.195 0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.300 6.660 1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.446 7.656 0.267 1.00 0.00 H new ATOM 0 HG LEU A 50 4.025 6.275 -0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.686 4.406 -1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.544 4.544 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.224 5.118 -0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.059 6.415 -2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.613 7.207 -2.071 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.194 8.019 -1.982 1.00 0.00 H new ATOM 787 N LYS A 51 2.348 10.365 2.044 1.00 0.00 N ATOM 788 CA LYS A 51 1.842 11.116 3.187 1.00 0.00 C ATOM 789 C LYS A 51 0.417 10.694 3.533 1.00 0.00 C ATOM 790 O LYS A 51 -0.518 10.944 2.771 1.00 0.00 O ATOM 791 CB LYS A 51 1.884 12.616 2.897 1.00 0.00 C ATOM 792 CG LYS A 51 0.991 13.039 1.742 1.00 0.00 C ATOM 793 CD LYS A 51 1.484 14.324 1.099 1.00 0.00 C ATOM 794 CE LYS A 51 0.485 14.860 0.087 1.00 0.00 C ATOM 795 NZ LYS A 51 1.152 15.616 -1.009 1.00 0.00 N ATOM 0 H LYS A 51 2.300 10.865 1.156 1.00 0.00 H new ATOM 0 HA LYS A 51 2.482 10.899 4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.585 13.159 3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.911 12.906 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.960 12.246 0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.029 13.178 2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.660 15.074 1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.440 14.143 0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.082 14.031 -0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.230 15.509 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.435 15.964 -1.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.672 16.422 -0.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.816 14.990 -1.509 1.00 0.00 H new ATOM 809 N TYR A 52 0.259 10.055 4.688 1.00 0.00 N ATOM 810 CA TYR A 52 -1.052 9.602 5.139 1.00 0.00 C ATOM 811 C TYR A 52 -1.998 10.782 5.335 1.00 0.00 C ATOM 812 O TYR A 52 -1.752 11.656 6.167 1.00 0.00 O ATOM 813 CB TYR A 52 -0.919 8.819 6.446 1.00 0.00 C ATOM 814 CG TYR A 52 -2.212 8.193 6.917 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.255 8.975 7.396 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.387 6.814 6.889 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.433 8.403 7.835 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.565 6.235 7.325 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.583 7.033 7.796 1.00 0.00 C ATOM 820 OH TYR A 52 -5.757 6.461 8.232 1.00 0.00 O ATOM 0 H TYR A 52 1.023 9.839 5.329 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.468 8.950 4.371 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.173 8.035 6.315 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.546 9.487 7.222 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.143 10.049 7.426 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.590 6.185 6.521 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.233 9.026 8.207 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.686 5.162 7.296 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.466 6.629 7.577 1.00 0.00 H new ATOM 830 N GLN A 53 -3.080 10.805 4.564 1.00 0.00 N ATOM 831 CA GLN A 53 -4.061 11.879 4.656 1.00 0.00 C ATOM 832 C GLN A 53 -5.263 11.449 5.490 1.00 0.00 C ATOM 833 O GLN A 53 -5.994 10.532 5.115 1.00 0.00 O ATOM 834 CB GLN A 53 -4.520 12.301 3.259 1.00 0.00 C ATOM 835 CG GLN A 53 -3.414 12.905 2.410 1.00 0.00 C ATOM 836 CD GLN A 53 -3.831 14.201 1.743 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.393 14.197 0.647 1.00 0.00 O ATOM 838 NE2 GLN A 53 -3.557 15.321 2.402 1.00 0.00 N ATOM 0 H GLN A 53 -3.299 10.092 3.869 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.586 12.729 5.147 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.929 11.433 2.743 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.329 13.025 3.355 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.540 13.088 3.035 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.115 12.188 1.646 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.090 15.279 3.308 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.814 16.224 2.002 1.00 0.00 H new ATOM 847 N GLU A 54 -5.461 12.117 6.622 1.00 0.00 N ATOM 848 CA GLU A 54 -6.574 11.803 7.512 1.00 0.00 C ATOM 849 C GLU A 54 -7.815 12.623 7.161 1.00 0.00 C ATOM 850 O GLU A 54 -8.587 13.001 8.042 1.00 0.00 O ATOM 851 CB GLU A 54 -6.179 12.058 8.967 1.00 0.00 C ATOM 852 CG GLU A 54 -5.881 13.517 9.270 1.00 0.00 C ATOM 853 CD GLU A 54 -5.284 13.715 10.651 1.00 0.00 C ATOM 854 OE1 GLU A 54 -5.915 13.281 11.638 1.00 0.00 O ATOM 855 OE2 GLU A 54 -4.188 14.304 10.745 1.00 0.00 O ATOM 0 H GLU A 54 -4.865 12.879 6.945 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.814 10.748 7.383 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.984 11.717 9.618 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.300 11.459 9.206 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.192 13.907 8.521 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.801 14.096 9.189 1.00 0.00 H new ATOM 862 N ASN A 55 -8.005 12.891 5.872 1.00 0.00 N ATOM 863 CA ASN A 55 -9.155 13.661 5.415 1.00 0.00 C ATOM 864 C ASN A 55 -10.340 12.742 5.140 1.00 0.00 C ATOM 865 O ASN A 55 -11.460 13.021 5.552 1.00 0.00 O ATOM 866 CB ASN A 55 -8.802 14.451 4.155 1.00 0.00 C ATOM 867 CG ASN A 55 -9.626 15.717 4.017 1.00 0.00 C ATOM 868 OD1 ASN A 55 -10.700 15.706 3.428 1.00 0.00 O ATOM 869 ND2 ASN A 55 -9.117 16.817 4.559 1.00 0.00 N ATOM 0 H ASN A 55 -7.378 12.586 5.128 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.432 14.361 6.203 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.743 14.710 4.176 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -8.958 13.822 3.279 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -9.624 17.699 4.494 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -8.219 16.780 5.041 1.00 0.00 H new ATOM 876 N ALA A 56 -10.070 11.642 4.444 1.00 0.00 N ATOM 877 CA ALA A 56 -11.110 10.674 4.116 1.00 0.00 C ATOM 878 C ALA A 56 -11.240 9.608 5.203 1.00 0.00 C ATOM 879 O ALA A 56 -12.180 8.814 5.196 1.00 0.00 O ATOM 880 CB ALA A 56 -10.820 10.024 2.771 1.00 0.00 C ATOM 0 H ALA A 56 -9.142 11.399 4.097 1.00 0.00 H new ATOM 0 HA ALA A 56 -12.058 11.208 4.055 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.604 9.304 2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.789 10.790 1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.858 9.512 2.814 1.00 0.00 H new ATOM 886 N TYR A 57 -10.290 9.593 6.136 1.00 0.00 N ATOM 887 CA TYR A 57 -10.300 8.623 7.227 1.00 0.00 C ATOM 888 C TYR A 57 -11.060 9.158 8.439 1.00 0.00 C ATOM 889 O TYR A 57 -11.000 8.580 9.524 1.00 0.00 O ATOM 890 CB TYR A 57 -8.876 8.266 7.628 1.00 0.00 C ATOM 891 CG TYR A 57 -8.088 7.588 6.531 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.581 6.453 5.898 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.855 8.083 6.125 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.865 5.828 4.895 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.133 7.463 5.122 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.643 6.337 4.511 1.00 0.00 C ATOM 897 OH TYR A 57 -5.928 5.717 3.511 1.00 0.00 O ATOM 0 H TYR A 57 -9.504 10.242 6.158 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.811 7.728 6.872 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.354 9.174 7.930 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.906 7.612 8.499 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.539 6.053 6.195 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.454 8.966 6.600 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -8.261 4.945 4.415 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.175 7.858 4.819 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.547 5.288 2.884 1.00 0.00 H new ATOM 907 N ARG A 58 -11.780 10.263 8.254 1.00 0.00 N ATOM 908 CA ARG A 58 -12.550 10.865 9.340 1.00 0.00 C ATOM 909 C ARG A 58 -13.990 10.385 9.317 1.00 0.00 C ATOM 910 O ARG A 58 -14.640 10.293 10.359 1.00 0.00 O ATOM 911 CB ARG A 58 -12.500 12.391 9.237 1.00 0.00 C ATOM 912 CG ARG A 58 -12.380 13.087 10.583 1.00 0.00 C ATOM 913 CD ARG A 58 -13.740 13.430 11.164 1.00 0.00 C ATOM 914 NE ARG A 58 -14.070 12.593 12.314 1.00 0.00 N ATOM 915 CZ ARG A 58 -15.290 12.494 12.833 1.00 0.00 C ATOM 916 NH1 ARG A 58 -16.300 13.178 12.307 1.00 0.00 N ATOM 917 NH2 ARG A 58 -15.500 11.709 13.882 1.00 0.00 N ATOM 0 H ARG A 58 -11.846 10.758 7.365 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.105 10.557 10.286 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.654 12.677 8.612 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.401 12.743 8.734 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.840 12.444 11.278 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.793 13.998 10.470 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -13.753 14.478 11.463 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -14.504 13.308 10.396 1.00 0.00 H new ATOM 0 HE ARG A 58 -13.320 12.052 12.745 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -16.141 13.783 11.501 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -17.234 13.098 12.709 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -14.726 11.183 14.288 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -16.435 11.631 14.282 1.00 0.00 H new ATOM 931 N GLN A 59 -14.490 10.081 8.125 1.00 0.00 N ATOM 932 CA GLN A 59 -15.870 9.610 7.969 1.00 0.00 C ATOM 933 C GLN A 59 -15.940 8.492 6.933 1.00 0.00 C ATOM 934 O GLN A 59 -15.980 8.749 5.730 1.00 0.00 O ATOM 935 CB GLN A 59 -16.780 10.768 7.560 1.00 0.00 C ATOM 936 CG GLN A 59 -18.080 10.820 8.346 1.00 0.00 C ATOM 937 CD GLN A 59 -18.570 12.239 8.574 1.00 0.00 C ATOM 938 OE1 GLN A 59 -19.090 12.880 7.667 1.00 0.00 O ATOM 939 NE2 GLN A 59 -18.390 12.737 9.791 1.00 0.00 N ATOM 0 H GLN A 59 -13.966 10.150 7.252 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.212 9.216 8.926 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -16.244 11.707 7.696 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -17.009 10.683 6.498 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -18.845 10.257 7.812 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -17.937 10.330 9.309 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -17.953 12.168 10.516 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -18.689 13.689 10.002 1.00 0.00 H new ATOM 948 N ALA A 60 -15.970 7.253 7.410 1.00 0.00 N ATOM 949 CA ALA A 60 -16.050 6.095 6.526 1.00 0.00 C ATOM 950 C ALA A 60 -14.850 6.051 5.579 1.00 0.00 C ATOM 951 O ALA A 60 -13.960 6.895 5.648 1.00 0.00 O ATOM 952 CB ALA A 60 -17.350 6.117 5.739 1.00 0.00 C ATOM 0 H ALA A 60 -15.940 7.024 8.404 1.00 0.00 H new ATOM 0 HA ALA A 60 -16.032 5.194 7.140 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -17.394 5.246 5.084 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -18.193 6.095 6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -17.396 7.025 5.138 1.00 0.00 H new ATOM 958 N ALA A 61 -14.840 5.059 4.694 1.00 0.00 N ATOM 959 CA ALA A 61 -13.760 4.902 3.732 1.00 0.00 C ATOM 960 C ALA A 61 -14.220 4.145 2.495 1.00 0.00 C ATOM 961 O ALA A 61 -15.090 3.257 2.638 1.00 0.00 O ATOM 962 CB ALA A 61 -12.580 4.188 4.377 1.00 0.00 C ATOM 963 OXT ALA A 61 -13.720 4.445 1.392 1.00 0.00 O ATOM 0 H ALA A 61 -15.571 4.351 4.625 1.00 0.00 H new ATOM 0 HA ALA A 61 -13.447 5.897 3.417 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.779 4.077 3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -12.220 4.772 5.224 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -12.895 3.203 4.723 1.00 0.00 H new TER 969 ALA A 61