USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 458 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 52 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 56 ASN : amide:sc= 0.604 K(o=0.6,f=0) USER MOD Set 2.1: A 20 HIS : no HD1:sc= -1.65 K(o=-1.7,f=-3!) USER MOD Set 2.2: A 53 HIS : no HE2:sc= -0.0118 K(o=-1.7,f=-4.5!) USER MOD Set 3.1: A 17 HIS : no HD1:sc= -0.257 X(o=-1.6,f=-1.4) USER MOD Set 3.2: A 30 HIS : no HE2:sc= -1.29 X(o=-1.6,f=-1.4) USER MOD Set 4.1: A 8 ASN : amide:sc= 1.85 K(o=3,f=-3.7!) USER MOD Set 4.2: A 45 HIS : no HD1:sc= -0.0328 X(o=3,f=3) USER MOD Set 4.3: A 66 HIS : no HE2:sc= 1.14 K(o=3,f=-1.6!) USER MOD Single : A 5 THR OG1 : rot -56:sc= 0.793 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.00947) USER MOD Single : A 10 LYS NZ :NH3+ -95:sc= 1.11 (180deg=-0.825!) USER MOD Single : A 12 ASN : amide:sc= -0.596 K(o=-0.6,f=-3) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 131:sc= 1.1 (180deg=0.523) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 83:sc= 0.747 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0389) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -148:sc= 1.25 (180deg=0.623) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0934 USER MOD Single : A 54 LYS NZ :NH3+ 174:sc= -0.003 (180deg=-0.0682) USER MOD Single : A 55 SER OG : rot -21:sc= 0.455 USER MOD Single : A 57 ASN : amide:sc= 0.347 K(o=0.35,f=-3!) USER MOD Single : A 62 CYS SG : rot 180:sc= -0.0241 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.302 USER MOD Single : A 68 LYS NZ :NH3+ 172:sc= 0.745 (180deg=0.708) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 -2.875 -8.643 -9.166 1.00 0.00 N ATOM 14 CA ASP A 2 -2.906 -7.355 -9.846 1.00 0.00 C ATOM 15 C ASP A 2 -3.631 -6.339 -8.952 1.00 0.00 C ATOM 16 O ASP A 2 -3.152 -5.222 -8.747 1.00 0.00 O ATOM 17 CB ASP A 2 -3.628 -7.517 -11.196 1.00 0.00 C ATOM 18 CG ASP A 2 -5.066 -8.011 -11.063 1.00 0.00 C ATOM 19 OD1 ASP A 2 -5.320 -8.748 -10.079 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.877 -7.628 -11.929 1.00 0.00 O ATOM 0 HA ASP A 2 -1.895 -6.995 -10.035 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.628 -6.559 -11.716 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.068 -8.217 -11.817 1.00 0.00 H new ATOM 25 N VAL A 3 -4.750 -6.756 -8.374 1.00 0.00 N ATOM 26 CA VAL A 3 -5.398 -6.145 -7.226 1.00 0.00 C ATOM 27 C VAL A 3 -5.548 -7.257 -6.183 1.00 0.00 C ATOM 28 O VAL A 3 -5.650 -8.431 -6.537 1.00 0.00 O ATOM 29 CB VAL A 3 -6.741 -5.514 -7.643 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.770 -6.553 -8.113 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.339 -4.677 -6.506 1.00 0.00 C ATOM 0 H VAL A 3 -5.255 -7.574 -8.714 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.816 -5.326 -6.804 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.515 -4.866 -8.490 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.695 -6.048 -8.393 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.375 -7.092 -8.974 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.971 -7.257 -7.305 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.286 -4.245 -6.831 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.509 -5.313 -5.637 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.648 -3.877 -6.240 1.00 0.00 H new ATOM 41 N VAL A 4 -5.514 -6.899 -4.902 1.00 0.00 N ATOM 42 CA VAL A 4 -5.696 -7.790 -3.762 1.00 0.00 C ATOM 43 C VAL A 4 -6.535 -7.013 -2.737 1.00 0.00 C ATOM 44 O VAL A 4 -6.672 -5.797 -2.861 1.00 0.00 O ATOM 45 CB VAL A 4 -4.307 -8.235 -3.244 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.371 -9.033 -1.935 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.580 -9.089 -4.292 1.00 0.00 C ATOM 0 H VAL A 4 -5.351 -5.933 -4.618 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.225 -8.711 -4.007 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.762 -7.311 -3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.363 -9.313 -1.630 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.829 -8.421 -1.158 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.967 -9.933 -2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.606 -9.389 -3.905 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.173 -9.977 -4.512 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.444 -8.508 -5.204 1.00 0.00 H new ATOM 57 N THR A 5 -7.111 -7.677 -1.734 1.00 0.00 N ATOM 58 CA THR A 5 -7.843 -7.022 -0.658 1.00 0.00 C ATOM 59 C THR A 5 -7.615 -7.819 0.624 1.00 0.00 C ATOM 60 O THR A 5 -7.346 -9.018 0.545 1.00 0.00 O ATOM 61 CB THR A 5 -9.338 -6.871 -1.038 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.616 -5.518 -1.335 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.342 -7.305 0.038 1.00 0.00 C ATOM 0 H THR A 5 -7.080 -8.693 -1.648 1.00 0.00 H new ATOM 0 HA THR A 5 -7.480 -6.008 -0.491 1.00 0.00 H new ATOM 0 HB THR A 5 -9.469 -7.539 -1.889 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.359 -4.957 -0.574 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.357 -7.158 -0.331 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.191 -8.358 0.273 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.193 -6.707 0.937 1.00 0.00 H new ATOM 71 N TYR A 6 -7.707 -7.155 1.783 1.00 0.00 N ATOM 72 CA TYR A 6 -7.627 -7.793 3.094 1.00 0.00 C ATOM 73 C TYR A 6 -8.803 -7.333 3.962 1.00 0.00 C ATOM 74 O TYR A 6 -9.011 -6.131 4.169 1.00 0.00 O ATOM 75 CB TYR A 6 -6.290 -7.487 3.783 1.00 0.00 C ATOM 76 CG TYR A 6 -5.110 -8.332 3.329 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.551 -8.153 2.050 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.521 -9.251 4.219 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.410 -8.878 1.666 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.383 -9.982 3.831 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.827 -9.794 2.557 1.00 0.00 C ATOM 82 OH TYR A 6 -1.717 -10.495 2.190 1.00 0.00 O ATOM 0 H TYR A 6 -7.841 -6.145 1.832 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.683 -8.873 2.958 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.048 -6.437 3.617 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.417 -7.619 4.858 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.001 -7.455 1.360 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.944 -9.395 5.202 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.981 -8.731 0.686 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.937 -10.689 4.515 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.444 -11.083 2.925 1.00 0.00 H new ATOM 92 N GLU A 7 -9.566 -8.303 4.472 1.00 0.00 N ATOM 93 CA GLU A 7 -10.609 -8.059 5.450 1.00 0.00 C ATOM 94 C GLU A 7 -9.975 -7.520 6.731 1.00 0.00 C ATOM 95 O GLU A 7 -8.932 -8.019 7.145 1.00 0.00 O ATOM 96 CB GLU A 7 -11.373 -9.355 5.745 1.00 0.00 C ATOM 97 CG GLU A 7 -11.937 -10.014 4.477 1.00 0.00 C ATOM 98 CD GLU A 7 -12.845 -11.196 4.801 1.00 0.00 C ATOM 99 OE1 GLU A 7 -12.896 -11.579 5.990 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.479 -11.689 3.844 1.00 0.00 O ATOM 0 H GLU A 7 -9.470 -9.284 4.211 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.313 -7.327 5.055 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.708 -10.057 6.249 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.191 -9.141 6.433 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.496 -9.275 3.902 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.114 -10.352 3.847 1.00 0.00 H new ATOM 107 N ASN A 8 -10.581 -6.510 7.360 1.00 0.00 N ATOM 108 CA ASN A 8 -10.060 -5.943 8.599 1.00 0.00 C ATOM 109 C ASN A 8 -11.150 -5.128 9.282 1.00 0.00 C ATOM 110 O ASN A 8 -12.075 -4.661 8.620 1.00 0.00 O ATOM 111 CB ASN A 8 -8.814 -5.087 8.345 1.00 0.00 C ATOM 112 CG ASN A 8 -9.128 -3.846 7.520 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.428 -2.785 8.065 1.00 0.00 O ATOM 114 ND2 ASN A 8 -9.074 -3.958 6.198 1.00 0.00 N ATOM 0 H ASN A 8 -11.438 -6.068 7.026 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.759 -6.760 9.255 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.381 -4.787 9.299 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.064 -5.685 7.828 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.284 -3.152 5.609 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.822 -4.850 5.772 1.00 0.00 H new ATOM 121 N LYS A 9 -11.061 -4.975 10.606 1.00 0.00 N ATOM 122 CA LYS A 9 -12.161 -4.434 11.399 1.00 0.00 C ATOM 123 C LYS A 9 -12.337 -2.924 11.222 1.00 0.00 C ATOM 124 O LYS A 9 -13.401 -2.404 11.546 1.00 0.00 O ATOM 125 CB LYS A 9 -11.983 -4.813 12.874 1.00 0.00 C ATOM 126 CG LYS A 9 -12.242 -6.314 13.102 1.00 0.00 C ATOM 127 CD LYS A 9 -11.151 -7.045 13.900 1.00 0.00 C ATOM 128 CE LYS A 9 -10.754 -6.328 15.201 1.00 0.00 C ATOM 129 NZ LYS A 9 -9.366 -5.828 15.138 1.00 0.00 N ATOM 0 H LYS A 9 -10.234 -5.220 11.150 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.082 -4.884 11.029 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.972 -4.563 13.196 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.667 -4.227 13.487 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.192 -6.429 13.624 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.350 -6.800 12.133 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.500 -8.049 14.141 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.267 -7.157 13.272 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.434 -5.496 15.382 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.858 -7.013 16.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.188 -5.194 15.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.706 -6.631 15.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.225 -5.307 14.249 1.00 0.00 H new ATOM 143 N LYS A 10 -11.325 -2.211 10.718 1.00 0.00 N ATOM 144 CA LYS A 10 -11.501 -0.816 10.344 1.00 0.00 C ATOM 145 C LYS A 10 -12.365 -0.768 9.081 1.00 0.00 C ATOM 146 O LYS A 10 -13.504 -0.313 9.118 1.00 0.00 O ATOM 147 CB LYS A 10 -10.128 -0.130 10.199 1.00 0.00 C ATOM 148 CG LYS A 10 -10.064 1.187 9.404 1.00 0.00 C ATOM 149 CD LYS A 10 -10.836 2.388 9.982 1.00 0.00 C ATOM 150 CE LYS A 10 -12.327 2.329 9.616 1.00 0.00 C ATOM 151 NZ LYS A 10 -12.998 3.640 9.578 1.00 0.00 N ATOM 0 H LYS A 10 -10.386 -2.578 10.563 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.023 -0.252 11.117 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.743 0.064 11.200 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.447 -0.839 9.728 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.017 1.473 9.305 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.439 0.995 8.399 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.727 2.404 11.066 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.404 3.315 9.605 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.430 1.853 8.641 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.840 1.693 10.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.458 3.821 10.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.296 4.384 9.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.714 3.642 8.824 1.00 0.00 H new ATOM 165 N GLY A 11 -11.802 -1.182 7.951 1.00 0.00 N ATOM 166 CA GLY A 11 -12.390 -0.970 6.642 1.00 0.00 C ATOM 167 C GLY A 11 -11.677 -1.915 5.690 1.00 0.00 C ATOM 168 O GLY A 11 -10.489 -1.703 5.444 1.00 0.00 O ATOM 0 H GLY A 11 -10.913 -1.680 7.923 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.461 -1.173 6.660 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.267 0.066 6.325 1.00 0.00 H new ATOM 172 N ASN A 12 -12.356 -2.962 5.205 1.00 0.00 N ATOM 173 CA ASN A 12 -11.793 -3.931 4.262 1.00 0.00 C ATOM 174 C ASN A 12 -10.967 -3.195 3.210 1.00 0.00 C ATOM 175 O ASN A 12 -11.495 -2.322 2.524 1.00 0.00 O ATOM 176 CB ASN A 12 -12.900 -4.772 3.611 1.00 0.00 C ATOM 177 CG ASN A 12 -13.402 -5.879 4.535 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.180 -5.844 5.744 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.044 -6.897 3.973 1.00 0.00 N ATOM 0 H ASN A 12 -13.323 -3.161 5.461 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.142 -4.618 4.803 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.733 -4.124 3.337 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.523 -5.214 2.689 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.367 -7.676 4.547 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.214 -6.900 2.967 1.00 0.00 H new ATOM 186 N VAL A 13 -9.660 -3.472 3.161 1.00 0.00 N ATOM 187 CA VAL A 13 -8.706 -2.621 2.464 1.00 0.00 C ATOM 188 C VAL A 13 -8.412 -3.212 1.089 1.00 0.00 C ATOM 189 O VAL A 13 -8.410 -4.434 0.932 1.00 0.00 O ATOM 190 CB VAL A 13 -7.443 -2.409 3.325 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.693 -3.708 3.631 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.458 -1.431 2.674 1.00 0.00 C ATOM 0 H VAL A 13 -9.241 -4.290 3.603 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.129 -1.629 2.303 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.818 -1.993 4.260 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.816 -3.487 4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.349 -4.388 4.174 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.379 -4.175 2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.585 -1.313 3.316 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.146 -1.820 1.705 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.942 -0.464 2.538 1.00 0.00 H new ATOM 202 N THR A 14 -8.161 -2.345 0.105 1.00 0.00 N ATOM 203 CA THR A 14 -7.709 -2.706 -1.230 1.00 0.00 C ATOM 204 C THR A 14 -6.201 -2.477 -1.329 1.00 0.00 C ATOM 205 O THR A 14 -5.701 -1.415 -0.965 1.00 0.00 O ATOM 206 CB THR A 14 -8.501 -1.915 -2.279 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.879 -2.147 -2.064 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.151 -2.343 -3.709 1.00 0.00 C ATOM 0 H THR A 14 -8.273 -1.338 0.226 1.00 0.00 H new ATOM 0 HA THR A 14 -7.894 -3.762 -1.425 1.00 0.00 H new ATOM 0 HB THR A 14 -8.248 -0.860 -2.172 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.402 -1.647 -2.725 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.736 -1.756 -4.418 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.089 -2.176 -3.889 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.379 -3.401 -3.838 1.00 0.00 H new ATOM 216 N PHE A 15 -5.493 -3.502 -1.798 1.00 0.00 N ATOM 217 CA PHE A 15 -4.087 -3.492 -2.158 1.00 0.00 C ATOM 218 C PHE A 15 -4.061 -3.454 -3.681 1.00 0.00 C ATOM 219 O PHE A 15 -4.667 -4.311 -4.319 1.00 0.00 O ATOM 220 CB PHE A 15 -3.424 -4.793 -1.689 1.00 0.00 C ATOM 221 CG PHE A 15 -2.995 -4.891 -0.237 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.917 -4.667 0.805 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.755 -5.491 0.057 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.594 -5.031 2.123 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.451 -5.889 1.369 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.380 -5.676 2.399 1.00 0.00 C ATOM 0 H PHE A 15 -5.918 -4.418 -1.944 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.561 -2.651 -1.706 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.116 -5.611 -1.889 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.544 -4.962 -2.309 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.874 -4.215 0.590 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.033 -5.646 -0.732 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.283 -4.813 2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.503 -6.359 1.585 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.160 -6.008 3.403 1.00 0.00 H new ATOM 236 N ASP A 16 -3.356 -2.493 -4.267 1.00 0.00 N ATOM 237 CA ASP A 16 -3.305 -2.323 -5.702 1.00 0.00 C ATOM 238 C ASP A 16 -1.897 -2.722 -6.076 1.00 0.00 C ATOM 239 O ASP A 16 -0.948 -2.054 -5.672 1.00 0.00 O ATOM 240 CB ASP A 16 -3.554 -0.854 -6.016 1.00 0.00 C ATOM 241 CG ASP A 16 -5.010 -0.435 -5.903 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.863 -1.184 -6.425 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.233 0.645 -5.317 1.00 0.00 O ATOM 0 H ASP A 16 -2.803 -1.809 -3.751 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.045 -2.911 -6.245 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.957 -0.242 -5.339 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.204 -0.645 -7.027 1.00 0.00 H new ATOM 248 N HIS A 17 -1.750 -3.843 -6.777 1.00 0.00 N ATOM 249 CA HIS A 17 -0.446 -4.418 -7.021 1.00 0.00 C ATOM 250 C HIS A 17 0.028 -3.958 -8.393 1.00 0.00 C ATOM 251 O HIS A 17 0.897 -3.095 -8.492 1.00 0.00 O ATOM 252 CB HIS A 17 -0.511 -5.938 -6.835 1.00 0.00 C ATOM 253 CG HIS A 17 0.857 -6.539 -6.705 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.405 -7.512 -7.503 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.818 -6.123 -5.830 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.684 -7.664 -7.126 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.986 -6.822 -6.121 1.00 0.00 N ATOM 0 H HIS A 17 -2.525 -4.367 -7.184 1.00 0.00 H new ATOM 0 HA HIS A 17 0.298 -4.075 -6.303 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.097 -6.171 -5.946 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.027 -6.387 -7.684 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.695 -5.384 -5.052 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.376 -8.366 -7.568 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.891 -6.717 -5.663 1.00 0.00 H new ATOM 265 N LYS A 18 -0.610 -4.453 -9.455 1.00 0.00 N ATOM 266 CA LYS A 18 -0.397 -3.905 -10.789 1.00 0.00 C ATOM 267 C LYS A 18 -0.998 -2.507 -10.847 1.00 0.00 C ATOM 268 O LYS A 18 -0.374 -1.592 -11.375 1.00 0.00 O ATOM 269 CB LYS A 18 -1.004 -4.777 -11.893 1.00 0.00 C ATOM 270 CG LYS A 18 -0.147 -6.007 -12.239 1.00 0.00 C ATOM 271 CD LYS A 18 -0.460 -6.478 -13.668 1.00 0.00 C ATOM 272 CE LYS A 18 0.219 -5.552 -14.697 1.00 0.00 C ATOM 273 NZ LYS A 18 -0.690 -5.104 -15.769 1.00 0.00 N ATOM 0 H LYS A 18 -1.273 -5.227 -9.415 1.00 0.00 H new ATOM 0 HA LYS A 18 0.678 -3.874 -10.968 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.994 -5.109 -11.581 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.139 -4.173 -12.790 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.911 -5.760 -12.152 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.346 -6.811 -11.530 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.113 -7.502 -13.805 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.538 -6.483 -13.829 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.619 -4.679 -14.181 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.065 -6.075 -15.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.613 -4.073 -15.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.430 -5.570 -16.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.669 -5.353 -15.521 1.00 0.00 H new ATOM 287 N ALA A 19 -2.204 -2.338 -10.297 1.00 0.00 N ATOM 288 CA ALA A 19 -2.907 -1.064 -10.333 1.00 0.00 C ATOM 289 C ALA A 19 -2.053 0.091 -9.783 1.00 0.00 C ATOM 290 O ALA A 19 -2.210 1.224 -10.229 1.00 0.00 O ATOM 291 CB ALA A 19 -4.264 -1.205 -9.637 1.00 0.00 C ATOM 0 H ALA A 19 -2.714 -3.080 -9.818 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.096 -0.795 -11.372 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.788 -0.250 -9.665 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.859 -1.961 -10.150 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.112 -1.505 -8.600 1.00 0.00 H new ATOM 297 N HIS A 20 -1.118 -0.186 -8.865 1.00 0.00 N ATOM 298 CA HIS A 20 -0.038 0.750 -8.562 1.00 0.00 C ATOM 299 C HIS A 20 1.121 0.566 -9.552 1.00 0.00 C ATOM 300 O HIS A 20 1.495 1.511 -10.250 1.00 0.00 O ATOM 301 CB HIS A 20 0.427 0.600 -7.104 1.00 0.00 C ATOM 302 CG HIS A 20 -0.470 1.290 -6.100 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.790 1.606 -6.298 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.116 1.791 -4.871 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.227 2.240 -5.200 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.242 2.397 -4.293 1.00 0.00 N ATOM 0 H HIS A 20 -1.091 -1.050 -8.323 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.415 1.766 -8.676 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.483 -0.460 -6.858 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.436 1.002 -7.012 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.865 1.729 -4.424 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.242 2.582 -5.060 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.302 2.856 -3.384 1.00 0.00 H new ATOM 314 N ALA A 21 1.727 -0.627 -9.588 1.00 0.00 N ATOM 315 CA ALA A 21 3.004 -0.875 -10.253 1.00 0.00 C ATOM 316 C ALA A 21 3.080 -0.390 -11.702 1.00 0.00 C ATOM 317 O ALA A 21 4.152 0.041 -12.120 1.00 0.00 O ATOM 318 CB ALA A 21 3.365 -2.354 -10.188 1.00 0.00 C ATOM 0 H ALA A 21 1.334 -1.459 -9.147 1.00 0.00 H new ATOM 0 HA ALA A 21 3.729 -0.278 -9.699 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.319 -2.518 -10.689 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.444 -2.664 -9.146 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.590 -2.940 -10.683 1.00 0.00 H new ATOM 324 N GLU A 22 1.975 -0.448 -12.453 1.00 0.00 N ATOM 325 CA GLU A 22 1.851 0.118 -13.794 1.00 0.00 C ATOM 326 C GLU A 22 2.480 1.513 -13.867 1.00 0.00 C ATOM 327 O GLU A 22 3.200 1.834 -14.810 1.00 0.00 O ATOM 328 CB GLU A 22 0.363 0.195 -14.160 1.00 0.00 C ATOM 329 CG GLU A 22 -0.216 -1.186 -14.501 1.00 0.00 C ATOM 330 CD GLU A 22 0.060 -1.610 -15.939 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.096 -0.761 -16.838 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.372 -2.809 -16.123 1.00 0.00 O ATOM 0 H GLU A 22 1.120 -0.903 -12.133 1.00 0.00 H new ATOM 0 HA GLU A 22 2.381 -0.522 -14.499 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.193 0.626 -13.328 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.233 0.863 -15.011 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.205 -1.928 -13.822 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.293 -1.174 -14.332 1.00 0.00 H new ATOM 339 N LYS A 23 2.197 2.345 -12.862 1.00 0.00 N ATOM 340 CA LYS A 23 2.809 3.655 -12.711 1.00 0.00 C ATOM 341 C LYS A 23 4.072 3.552 -11.855 1.00 0.00 C ATOM 342 O LYS A 23 5.062 4.225 -12.128 1.00 0.00 O ATOM 343 CB LYS A 23 1.793 4.610 -12.064 1.00 0.00 C ATOM 344 CG LYS A 23 0.563 4.877 -12.949 1.00 0.00 C ATOM 345 CD LYS A 23 0.843 5.754 -14.182 1.00 0.00 C ATOM 346 CE LYS A 23 1.152 7.211 -13.796 1.00 0.00 C ATOM 347 NZ LYS A 23 1.400 8.060 -14.978 1.00 0.00 N ATOM 0 H LYS A 23 1.528 2.120 -12.125 1.00 0.00 H new ATOM 0 HA LYS A 23 3.095 4.042 -13.689 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.464 4.190 -11.113 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.285 5.557 -11.841 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.157 3.922 -13.283 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.207 5.357 -12.345 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.685 5.340 -14.738 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.020 5.731 -14.847 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.317 7.619 -13.226 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.025 7.235 -13.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.604 9.032 -14.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.213 7.687 -15.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.558 8.059 -15.589 1.00 0.00 H new ATOM 361 N LEU A 24 4.003 2.771 -10.776 1.00 0.00 N ATOM 362 CA LEU A 24 4.938 2.873 -9.666 1.00 0.00 C ATOM 363 C LEU A 24 6.259 2.127 -9.837 1.00 0.00 C ATOM 364 O LEU A 24 7.272 2.584 -9.310 1.00 0.00 O ATOM 365 CB LEU A 24 4.225 2.467 -8.367 1.00 0.00 C ATOM 366 CG LEU A 24 3.813 3.730 -7.610 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.502 3.554 -6.842 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.952 4.027 -6.647 1.00 0.00 C ATOM 0 H LEU A 24 3.293 2.049 -10.652 1.00 0.00 H new ATOM 0 HA LEU A 24 5.245 3.918 -9.629 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.348 1.860 -8.593 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.885 1.857 -7.750 1.00 0.00 H new ATOM 0 HG LEU A 24 3.637 4.546 -8.311 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.257 4.481 -6.323 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.702 3.306 -7.540 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.611 2.749 -6.115 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.718 4.923 -6.072 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.083 3.185 -5.968 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.872 4.186 -7.210 1.00 0.00 H new ATOM 380 N GLY A 25 6.279 0.972 -10.502 1.00 0.00 N ATOM 381 CA GLY A 25 7.419 0.091 -10.431 1.00 0.00 C ATOM 382 C GLY A 25 7.366 -0.731 -9.146 1.00 0.00 C ATOM 383 O GLY A 25 6.408 -0.674 -8.377 1.00 0.00 O ATOM 0 H GLY A 25 5.517 0.636 -11.091 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.431 -0.572 -11.296 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.340 0.672 -10.463 1.00 0.00 H new ATOM 387 N CYS A 26 8.393 -1.553 -8.977 1.00 0.00 N ATOM 388 CA CYS A 26 8.479 -2.625 -7.991 1.00 0.00 C ATOM 389 C CYS A 26 9.179 -2.141 -6.722 1.00 0.00 C ATOM 390 O CYS A 26 8.610 -2.201 -5.627 1.00 0.00 O ATOM 391 CB CYS A 26 9.142 -3.841 -8.601 1.00 0.00 C ATOM 392 SG CYS A 26 8.525 -4.231 -10.274 1.00 0.00 S ATOM 0 H CYS A 26 9.232 -1.488 -9.553 1.00 0.00 H new ATOM 0 HA CYS A 26 7.474 -2.923 -7.693 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.218 -3.676 -8.647 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.979 -4.701 -7.951 1.00 0.00 H new ATOM 0 HG CYS A 26 9.141 -5.281 -10.730 1.00 0.00 H new ATOM 397 N ASP A 27 10.393 -1.606 -6.880 1.00 0.00 N ATOM 398 CA ASP A 27 11.216 -1.020 -5.825 1.00 0.00 C ATOM 399 C ASP A 27 10.515 0.137 -5.101 1.00 0.00 C ATOM 400 O ASP A 27 10.939 0.571 -4.036 1.00 0.00 O ATOM 401 CB ASP A 27 12.552 -0.569 -6.427 1.00 0.00 C ATOM 402 CG ASP A 27 13.210 -1.698 -7.202 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.674 -1.996 -8.293 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.186 -2.275 -6.673 1.00 0.00 O ATOM 0 H ASP A 27 10.848 -1.569 -7.792 1.00 0.00 H new ATOM 0 HA ASP A 27 11.392 -1.783 -5.067 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.388 0.283 -7.087 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.218 -0.233 -5.632 1.00 0.00 H new ATOM 409 N ALA A 28 9.419 0.633 -5.681 1.00 0.00 N ATOM 410 CA ALA A 28 8.416 1.436 -5.004 1.00 0.00 C ATOM 411 C ALA A 28 8.077 0.901 -3.609 1.00 0.00 C ATOM 412 O ALA A 28 7.925 1.678 -2.668 1.00 0.00 O ATOM 413 CB ALA A 28 7.148 1.388 -5.853 1.00 0.00 C ATOM 0 H ALA A 28 9.205 0.478 -6.666 1.00 0.00 H new ATOM 0 HA ALA A 28 8.807 2.446 -4.883 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.368 1.982 -5.376 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.358 1.793 -6.843 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.812 0.355 -5.947 1.00 0.00 H new ATOM 419 N CYS A 29 7.868 -0.414 -3.518 1.00 0.00 N ATOM 420 CA CYS A 29 7.366 -1.100 -2.332 1.00 0.00 C ATOM 421 C CYS A 29 8.349 -2.190 -1.899 1.00 0.00 C ATOM 422 O CYS A 29 8.610 -2.361 -0.710 1.00 0.00 O ATOM 423 CB CYS A 29 6.017 -1.701 -2.632 1.00 0.00 C ATOM 424 SG CYS A 29 4.799 -0.416 -3.047 1.00 0.00 S ATOM 0 H CYS A 29 8.050 -1.049 -4.295 1.00 0.00 H new ATOM 0 HA CYS A 29 7.264 -0.383 -1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.105 -2.403 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.670 -2.269 -1.769 1.00 0.00 H new ATOM 0 HG CYS A 29 3.652 -0.972 -3.301 1.00 0.00 H new ATOM 429 N HIS A 30 8.871 -2.947 -2.868 1.00 0.00 N ATOM 430 CA HIS A 30 9.925 -3.925 -2.667 1.00 0.00 C ATOM 431 C HIS A 30 11.282 -3.212 -2.711 1.00 0.00 C ATOM 432 O HIS A 30 11.338 -1.993 -2.583 1.00 0.00 O ATOM 433 CB HIS A 30 9.775 -4.968 -3.778 1.00 0.00 C ATOM 434 CG HIS A 30 8.432 -5.650 -3.749 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.093 -6.718 -2.950 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.379 -5.401 -4.589 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.868 -7.121 -3.325 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.390 -6.347 -4.312 1.00 0.00 N ATOM 0 H HIS A 30 8.559 -2.889 -3.837 1.00 0.00 H new ATOM 0 HA HIS A 30 9.859 -4.421 -1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.914 -4.486 -4.746 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.561 -5.716 -3.679 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.665 -7.127 -2.211 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.324 -4.617 -5.330 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.338 -7.956 -2.891 1.00 0.00 H new ATOM 446 N GLU A 31 12.373 -3.955 -2.921 1.00 0.00 N ATOM 447 CA GLU A 31 13.687 -3.391 -3.193 1.00 0.00 C ATOM 448 C GLU A 31 14.536 -4.482 -3.844 1.00 0.00 C ATOM 449 O GLU A 31 14.695 -5.552 -3.260 1.00 0.00 O ATOM 450 CB GLU A 31 14.331 -2.893 -1.888 1.00 0.00 C ATOM 451 CG GLU A 31 15.667 -2.178 -2.141 1.00 0.00 C ATOM 452 CD GLU A 31 16.308 -1.697 -0.845 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.373 -2.518 0.095 1.00 0.00 O ATOM 454 OE2 GLU A 31 16.732 -0.521 -0.820 1.00 0.00 O ATOM 0 H GLU A 31 12.362 -4.975 -2.906 1.00 0.00 H new ATOM 0 HA GLU A 31 13.608 -2.535 -3.863 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.646 -2.213 -1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.493 -3.738 -1.218 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.350 -2.855 -2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.504 -1.328 -2.803 1.00 0.00 H new ATOM 461 N GLY A 32 15.059 -4.229 -5.046 1.00 0.00 N ATOM 462 CA GLY A 32 16.124 -5.004 -5.665 1.00 0.00 C ATOM 463 C GLY A 32 15.893 -6.515 -5.646 1.00 0.00 C ATOM 464 O GLY A 32 16.803 -7.257 -5.282 1.00 0.00 O ATOM 0 H GLY A 32 14.740 -3.455 -5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.241 -4.679 -6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.062 -4.785 -5.154 1.00 0.00 H new ATOM 468 N THR A 33 14.705 -6.945 -6.096 1.00 0.00 N ATOM 469 CA THR A 33 14.191 -8.313 -6.244 1.00 0.00 C ATOM 470 C THR A 33 13.025 -8.530 -5.264 1.00 0.00 C ATOM 471 O THR A 33 13.259 -8.657 -4.065 1.00 0.00 O ATOM 472 CB THR A 33 15.257 -9.410 -6.080 1.00 0.00 C ATOM 473 OG1 THR A 33 16.319 -9.213 -6.990 1.00 0.00 O ATOM 474 CG2 THR A 33 14.688 -10.805 -6.358 1.00 0.00 C ATOM 0 H THR A 33 14.005 -6.267 -6.398 1.00 0.00 H new ATOM 0 HA THR A 33 13.844 -8.407 -7.273 1.00 0.00 H new ATOM 0 HB THR A 33 15.603 -9.346 -5.048 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.948 -8.558 -6.622 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.473 -11.550 -6.231 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.875 -11.012 -5.662 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.310 -10.847 -7.379 1.00 0.00 H new ATOM 482 N PRO A 34 11.768 -8.574 -5.739 1.00 0.00 N ATOM 483 CA PRO A 34 10.610 -8.783 -4.886 1.00 0.00 C ATOM 484 C PRO A 34 10.428 -10.272 -4.565 1.00 0.00 C ATOM 485 O PRO A 34 11.178 -11.117 -5.049 1.00 0.00 O ATOM 486 CB PRO A 34 9.439 -8.240 -5.704 1.00 0.00 C ATOM 487 CG PRO A 34 9.836 -8.585 -7.134 1.00 0.00 C ATOM 488 CD PRO A 34 11.356 -8.422 -7.126 1.00 0.00 C ATOM 0 HA PRO A 34 10.703 -8.285 -3.921 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.497 -8.709 -5.422 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.314 -7.166 -5.567 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.542 -9.600 -7.399 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.364 -7.918 -7.855 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.832 -9.171 -7.759 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.646 -7.446 -7.514 1.00 0.00 H new ATOM 496 N ALA A 35 9.408 -10.594 -3.761 1.00 0.00 N ATOM 497 CA ALA A 35 9.089 -11.966 -3.370 1.00 0.00 C ATOM 498 C ALA A 35 7.644 -12.066 -2.876 1.00 0.00 C ATOM 499 O ALA A 35 6.859 -12.872 -3.363 1.00 0.00 O ATOM 500 CB ALA A 35 10.076 -12.439 -2.293 1.00 0.00 C ATOM 0 H ALA A 35 8.776 -9.900 -3.361 1.00 0.00 H new ATOM 0 HA ALA A 35 9.185 -12.616 -4.240 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.836 -13.462 -2.003 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.091 -12.403 -2.689 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.003 -11.789 -1.421 1.00 0.00 H new ATOM 506 N LYS A 36 7.344 -11.233 -1.882 1.00 0.00 N ATOM 507 CA LYS A 36 6.155 -11.048 -1.072 1.00 0.00 C ATOM 508 C LYS A 36 6.470 -9.916 -0.087 1.00 0.00 C ATOM 509 O LYS A 36 7.643 -9.560 0.045 1.00 0.00 O ATOM 510 CB LYS A 36 5.787 -12.350 -0.368 1.00 0.00 C ATOM 511 CG LYS A 36 6.807 -12.842 0.669 1.00 0.00 C ATOM 512 CD LYS A 36 6.220 -12.810 2.091 1.00 0.00 C ATOM 513 CE LYS A 36 6.916 -11.805 3.014 1.00 0.00 C ATOM 514 NZ LYS A 36 8.193 -12.314 3.556 1.00 0.00 N ATOM 0 H LYS A 36 8.055 -10.565 -1.585 1.00 0.00 H new ATOM 0 HA LYS A 36 5.288 -10.779 -1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.825 -12.218 0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.654 -13.127 -1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.116 -13.858 0.424 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.700 -12.218 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.160 -12.565 2.033 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.293 -13.805 2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.102 -10.882 2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.250 -11.555 3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.620 -11.594 4.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.017 -13.180 4.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.842 -12.527 2.772 1.00 0.00 H new ATOM 528 N ILE A 37 5.472 -9.378 0.620 1.00 0.00 N ATOM 529 CA ILE A 37 5.660 -8.444 1.731 1.00 0.00 C ATOM 530 C ILE A 37 4.706 -8.898 2.838 1.00 0.00 C ATOM 531 O ILE A 37 3.602 -9.345 2.536 1.00 0.00 O ATOM 532 CB ILE A 37 5.389 -6.983 1.307 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.201 -6.612 0.052 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.723 -6.026 2.463 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.123 -5.130 -0.335 1.00 0.00 C ATOM 0 H ILE A 37 4.491 -9.585 0.431 1.00 0.00 H new ATOM 0 HA ILE A 37 6.694 -8.456 2.077 1.00 0.00 H new ATOM 0 HB ILE A 37 4.331 -6.888 1.064 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.245 -6.878 0.217 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.848 -7.213 -0.786 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.528 -4.999 2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.103 -6.268 3.326 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.775 -6.131 2.730 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.723 -4.955 -1.228 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.086 -4.860 -0.535 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.505 -4.520 0.483 1.00 0.00 H new ATOM 547 N ALA A 38 5.138 -8.832 4.101 1.00 0.00 N ATOM 548 CA ALA A 38 4.292 -9.130 5.251 1.00 0.00 C ATOM 549 C ALA A 38 3.626 -7.831 5.702 1.00 0.00 C ATOM 550 O ALA A 38 4.241 -7.048 6.425 1.00 0.00 O ATOM 551 CB ALA A 38 5.137 -9.744 6.371 1.00 0.00 C ATOM 0 H ALA A 38 6.091 -8.568 4.351 1.00 0.00 H new ATOM 0 HA ALA A 38 3.521 -9.854 4.987 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.500 -9.965 7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.599 -10.665 6.015 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.914 -9.040 6.668 1.00 0.00 H new ATOM 557 N ILE A 39 2.399 -7.584 5.244 1.00 0.00 N ATOM 558 CA ILE A 39 1.650 -6.381 5.581 1.00 0.00 C ATOM 559 C ILE A 39 0.716 -6.662 6.762 1.00 0.00 C ATOM 560 O ILE A 39 0.097 -7.722 6.809 1.00 0.00 O ATOM 561 CB ILE A 39 0.911 -5.860 4.336 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.884 -5.389 3.238 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.069 -4.733 4.679 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.749 -4.181 3.619 1.00 0.00 C ATOM 0 H ILE A 39 1.896 -8.220 4.625 1.00 0.00 H new ATOM 0 HA ILE A 39 2.329 -5.590 5.899 1.00 0.00 H new ATOM 0 HB ILE A 39 0.342 -6.706 3.950 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.540 -6.218 2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.310 -5.140 2.346 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.568 -4.396 3.771 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.812 -5.100 5.387 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.476 -3.900 5.124 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.401 -3.923 2.785 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.106 -3.333 3.853 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.355 -4.428 4.490 1.00 0.00 H new ATOM 576 N ASP A 40 0.640 -5.712 7.703 1.00 0.00 N ATOM 577 CA ASP A 40 -0.152 -5.762 8.930 1.00 0.00 C ATOM 578 C ASP A 40 -0.048 -4.402 9.630 1.00 0.00 C ATOM 579 O ASP A 40 -0.977 -3.596 9.612 1.00 0.00 O ATOM 580 CB ASP A 40 0.350 -6.907 9.839 1.00 0.00 C ATOM 581 CG ASP A 40 -0.127 -6.840 11.294 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.076 -6.083 11.586 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.526 -7.508 12.124 1.00 0.00 O ATOM 0 H ASP A 40 1.161 -4.839 7.620 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.198 -5.964 8.701 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.029 -7.857 9.411 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.440 -6.906 9.830 1.00 0.00 H new ATOM 588 N LYS A 41 1.109 -4.176 10.258 1.00 0.00 N ATOM 589 CA LYS A 41 1.242 -3.294 11.407 1.00 0.00 C ATOM 590 C LYS A 41 1.971 -2.005 11.022 1.00 0.00 C ATOM 591 O LYS A 41 1.509 -1.229 10.188 1.00 0.00 O ATOM 592 CB LYS A 41 1.902 -4.132 12.520 1.00 0.00 C ATOM 593 CG LYS A 41 1.587 -3.633 13.932 1.00 0.00 C ATOM 594 CD LYS A 41 2.287 -4.559 14.938 1.00 0.00 C ATOM 595 CE LYS A 41 1.795 -4.349 16.376 1.00 0.00 C ATOM 596 NZ LYS A 41 0.418 -4.854 16.569 1.00 0.00 N ATOM 0 H LYS A 41 1.988 -4.609 9.974 1.00 0.00 H new ATOM 0 HA LYS A 41 0.285 -2.932 11.783 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.573 -5.167 12.428 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.982 -4.127 12.375 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.931 -2.606 14.058 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.510 -3.631 14.103 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.119 -5.596 14.649 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.363 -4.387 14.897 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.468 -4.857 17.067 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.829 -3.287 16.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.173 -4.818 17.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.247 -4.263 16.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.358 -5.837 16.233 1.00 0.00 H new ATOM 610 N LYS A 42 3.148 -1.790 11.611 1.00 0.00 N ATOM 611 CA LYS A 42 4.136 -0.825 11.135 1.00 0.00 C ATOM 612 C LYS A 42 4.273 -0.961 9.613 1.00 0.00 C ATOM 613 O LYS A 42 4.203 0.022 8.873 1.00 0.00 O ATOM 614 CB LYS A 42 5.487 -1.091 11.817 1.00 0.00 C ATOM 615 CG LYS A 42 5.454 -0.867 13.337 1.00 0.00 C ATOM 616 CD LYS A 42 6.813 -1.251 13.944 1.00 0.00 C ATOM 617 CE LYS A 42 6.825 -1.030 15.465 1.00 0.00 C ATOM 618 NZ LYS A 42 8.105 -1.444 16.082 1.00 0.00 N ATOM 0 H LYS A 42 3.445 -2.292 12.448 1.00 0.00 H new ATOM 0 HA LYS A 42 3.815 0.188 11.379 1.00 0.00 H new ATOM 0 HB2 LYS A 42 5.793 -2.117 11.614 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.243 -0.440 11.377 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.228 0.177 13.556 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.661 -1.466 13.786 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.030 -2.296 13.724 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.602 -0.657 13.481 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.645 0.024 15.678 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.008 -1.591 15.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.066 -1.276 17.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.266 -2.456 15.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.884 -0.891 15.670 1.00 0.00 H new ATOM 632 N SER A 43 4.387 -2.213 9.155 1.00 0.00 N ATOM 633 CA SER A 43 4.313 -2.595 7.755 1.00 0.00 C ATOM 634 C SER A 43 2.859 -2.516 7.282 1.00 0.00 C ATOM 635 O SER A 43 2.245 -3.517 6.936 1.00 0.00 O ATOM 636 CB SER A 43 4.902 -3.999 7.571 1.00 0.00 C ATOM 637 OG SER A 43 6.241 -4.010 8.028 1.00 0.00 O ATOM 0 H SER A 43 4.538 -3.008 9.775 1.00 0.00 H new ATOM 0 HA SER A 43 4.901 -1.909 7.145 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.311 -4.729 8.125 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.862 -4.287 6.521 1.00 0.00 H new ATOM 0 HG SER A 43 6.619 -4.907 7.913 1.00 0.00 H new ATOM 643 N ALA A 44 2.334 -1.298 7.291 1.00 0.00 N ATOM 644 CA ALA A 44 1.088 -0.821 6.714 1.00 0.00 C ATOM 645 C ALA A 44 1.034 0.665 7.048 1.00 0.00 C ATOM 646 O ALA A 44 0.970 1.539 6.186 1.00 0.00 O ATOM 647 CB ALA A 44 -0.132 -1.538 7.298 1.00 0.00 C ATOM 0 H ALA A 44 2.828 -0.536 7.756 1.00 0.00 H new ATOM 0 HA ALA A 44 1.061 -1.013 5.641 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.039 -1.148 6.836 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.055 -2.607 7.100 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.172 -1.370 8.374 1.00 0.00 H new ATOM 653 N HIS A 45 1.109 0.938 8.344 1.00 0.00 N ATOM 654 CA HIS A 45 0.845 2.246 8.910 1.00 0.00 C ATOM 655 C HIS A 45 2.071 3.152 8.985 1.00 0.00 C ATOM 656 O HIS A 45 1.961 4.266 9.496 1.00 0.00 O ATOM 657 CB HIS A 45 0.184 2.057 10.273 1.00 0.00 C ATOM 658 CG HIS A 45 -1.301 1.816 10.195 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.171 2.117 11.210 1.00 0.00 N ATOM 660 CD2 HIS A 45 -2.044 1.444 9.097 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.409 1.936 10.737 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.392 1.531 9.455 1.00 0.00 N ATOM 0 H HIS A 45 1.361 0.239 9.042 1.00 0.00 H new ATOM 0 HA HIS A 45 0.170 2.774 8.236 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.654 1.215 10.782 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.369 2.941 10.883 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.656 1.141 8.136 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.309 2.095 11.312 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -4.199 1.329 8.864 1.00 0.00 H new ATOM 670 N LYS A 46 3.208 2.724 8.441 1.00 0.00 N ATOM 671 CA LYS A 46 4.324 3.603 8.165 1.00 0.00 C ATOM 672 C LYS A 46 4.661 3.486 6.673 1.00 0.00 C ATOM 673 O LYS A 46 3.817 3.812 5.835 1.00 0.00 O ATOM 674 CB LYS A 46 5.466 3.300 9.153 1.00 0.00 C ATOM 675 CG LYS A 46 6.491 4.440 9.113 1.00 0.00 C ATOM 676 CD LYS A 46 7.763 4.156 9.920 1.00 0.00 C ATOM 677 CE LYS A 46 7.549 4.274 11.432 1.00 0.00 C ATOM 678 NZ LYS A 46 8.829 4.145 12.157 1.00 0.00 N ATOM 0 H LYS A 46 3.374 1.752 8.181 1.00 0.00 H new ATOM 0 HA LYS A 46 4.097 4.656 8.333 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.069 3.189 10.162 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.945 2.356 8.893 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.765 4.633 8.076 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.025 5.349 9.494 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.119 3.153 9.686 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.544 4.851 9.613 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.090 5.235 11.664 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.857 3.501 11.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.659 4.228 13.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.253 3.218 11.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.478 4.898 11.852 1.00 0.00 H new ATOM 692 N ASP A 47 5.871 3.020 6.354 1.00 0.00 N ATOM 693 CA ASP A 47 6.507 3.101 5.048 1.00 0.00 C ATOM 694 C ASP A 47 5.585 2.499 3.995 1.00 0.00 C ATOM 695 O ASP A 47 5.277 3.123 2.982 1.00 0.00 O ATOM 696 CB ASP A 47 7.863 2.373 5.104 1.00 0.00 C ATOM 697 CG ASP A 47 8.674 2.772 6.330 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.231 2.359 7.427 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.661 3.519 6.176 1.00 0.00 O ATOM 0 H ASP A 47 6.461 2.551 7.042 1.00 0.00 H new ATOM 0 HA ASP A 47 6.689 4.140 4.775 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.696 1.296 5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.433 2.599 4.203 1.00 0.00 H new ATOM 704 N ALA A 48 5.137 1.283 4.308 1.00 0.00 N ATOM 705 CA ALA A 48 4.233 0.456 3.532 1.00 0.00 C ATOM 706 C ALA A 48 3.106 1.250 2.869 1.00 0.00 C ATOM 707 O ALA A 48 3.150 1.426 1.655 1.00 0.00 O ATOM 708 CB ALA A 48 3.675 -0.623 4.452 1.00 0.00 C ATOM 0 H ALA A 48 5.421 0.824 5.174 1.00 0.00 H new ATOM 0 HA ALA A 48 4.793 0.011 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.991 -1.260 3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.494 -1.226 4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.141 -0.155 5.279 1.00 0.00 H new ATOM 714 N CYS A 49 2.076 1.667 3.620 1.00 0.00 N ATOM 715 CA CYS A 49 0.911 2.329 3.043 1.00 0.00 C ATOM 716 C CYS A 49 0.885 3.803 3.456 1.00 0.00 C ATOM 717 O CYS A 49 1.005 4.675 2.597 1.00 0.00 O ATOM 718 CB CYS A 49 -0.397 1.617 3.330 1.00 0.00 C ATOM 719 SG CYS A 49 -0.434 -0.188 3.078 1.00 0.00 S ATOM 0 H CYS A 49 2.032 1.554 4.633 1.00 0.00 H new ATOM 0 HA CYS A 49 1.014 2.279 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.672 1.820 4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.169 2.062 2.702 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.617 -0.642 3.368 1.00 0.00 H new ATOM 724 N LYS A 50 0.698 4.128 4.742 1.00 0.00 N ATOM 725 CA LYS A 50 0.567 5.510 5.186 1.00 0.00 C ATOM 726 C LYS A 50 1.574 6.507 4.606 1.00 0.00 C ATOM 727 O LYS A 50 1.154 7.640 4.356 1.00 0.00 O ATOM 728 CB LYS A 50 0.603 5.586 6.711 1.00 0.00 C ATOM 729 CG LYS A 50 -0.781 5.339 7.313 1.00 0.00 C ATOM 730 CD LYS A 50 -1.569 6.629 7.583 1.00 0.00 C ATOM 731 CE LYS A 50 -1.956 7.516 6.382 1.00 0.00 C ATOM 732 NZ LYS A 50 -0.912 8.475 5.958 1.00 0.00 N ATOM 0 H LYS A 50 0.635 3.442 5.494 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.400 5.820 4.791 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.307 4.849 7.097 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.967 6.566 7.020 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.355 4.706 6.636 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.670 4.788 8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.487 6.355 8.103 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.983 7.238 8.271 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.203 6.873 5.538 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.859 8.072 6.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.362 9.333 5.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.318 8.725 6.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.321 8.041 5.220 1.00 0.00 H new ATOM 746 N THR A 51 2.857 6.158 4.489 1.00 0.00 N ATOM 747 CA THR A 51 3.891 7.113 4.104 1.00 0.00 C ATOM 748 C THR A 51 3.754 7.589 2.654 1.00 0.00 C ATOM 749 O THR A 51 3.566 8.783 2.446 1.00 0.00 O ATOM 750 CB THR A 51 5.279 6.540 4.408 1.00 0.00 C ATOM 751 OG1 THR A 51 5.363 6.276 5.796 1.00 0.00 O ATOM 752 CG2 THR A 51 6.413 7.504 4.041 1.00 0.00 C ATOM 0 H THR A 51 3.203 5.214 4.657 1.00 0.00 H new ATOM 0 HA THR A 51 3.756 8.010 4.709 1.00 0.00 H new ATOM 0 HB THR A 51 5.397 5.638 3.808 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.246 5.907 6.006 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.372 7.044 4.278 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.371 7.726 2.975 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.303 8.428 4.609 1.00 0.00 H new ATOM 760 N CYS A 52 3.880 6.708 1.654 1.00 0.00 N ATOM 761 CA CYS A 52 4.042 7.109 0.248 1.00 0.00 C ATOM 762 C CYS A 52 2.967 8.095 -0.228 1.00 0.00 C ATOM 763 O CYS A 52 3.243 9.059 -0.947 1.00 0.00 O ATOM 764 CB CYS A 52 4.046 5.885 -0.623 1.00 0.00 C ATOM 765 SG CYS A 52 4.127 6.382 -2.376 1.00 0.00 S ATOM 0 H CYS A 52 3.873 5.698 1.795 1.00 0.00 H new ATOM 0 HA CYS A 52 4.994 7.633 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.898 5.252 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.147 5.295 -0.443 1.00 0.00 H new ATOM 0 HG CYS A 52 4.132 5.322 -3.128 1.00 0.00 H new ATOM 770 N HIS A 53 1.722 7.863 0.185 1.00 0.00 N ATOM 771 CA HIS A 53 0.618 8.742 -0.160 1.00 0.00 C ATOM 772 C HIS A 53 0.886 10.192 0.290 1.00 0.00 C ATOM 773 O HIS A 53 0.414 11.132 -0.349 1.00 0.00 O ATOM 774 CB HIS A 53 -0.696 8.186 0.403 1.00 0.00 C ATOM 775 CG HIS A 53 -0.966 6.741 0.038 1.00 0.00 C ATOM 776 ND1 HIS A 53 -0.754 5.666 0.865 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.280 6.237 -1.200 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.920 4.550 0.141 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.243 4.831 -1.130 1.00 0.00 N ATOM 0 H HIS A 53 1.457 7.066 0.763 1.00 0.00 H new ATOM 0 HA HIS A 53 0.525 8.775 -1.246 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.681 8.278 1.489 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.521 8.800 0.043 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -0.513 5.709 1.855 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -1.515 6.820 -2.078 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.808 3.550 0.532 1.00 0.00 H new ATOM 787 N LYS A 54 1.640 10.413 1.376 1.00 0.00 N ATOM 788 CA LYS A 54 2.054 11.735 1.848 1.00 0.00 C ATOM 789 C LYS A 54 3.134 12.320 0.933 1.00 0.00 C ATOM 790 O LYS A 54 4.288 12.475 1.322 1.00 0.00 O ATOM 791 CB LYS A 54 2.510 11.659 3.310 1.00 0.00 C ATOM 792 CG LYS A 54 1.457 10.980 4.200 1.00 0.00 C ATOM 793 CD LYS A 54 1.032 11.867 5.376 1.00 0.00 C ATOM 794 CE LYS A 54 0.252 13.130 4.972 1.00 0.00 C ATOM 795 NZ LYS A 54 -0.974 12.840 4.198 1.00 0.00 N ATOM 0 H LYS A 54 1.986 9.655 1.964 1.00 0.00 H new ATOM 0 HA LYS A 54 1.201 12.412 1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.448 11.107 3.370 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.707 12.664 3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.582 10.732 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.858 10.041 4.582 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.417 11.277 6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.922 12.166 5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.017 13.685 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.902 13.776 4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.505 13.721 4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.715 12.428 3.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.566 12.167 4.725 1.00 0.00 H new ATOM 809 N SER A 55 2.702 12.660 -0.279 1.00 0.00 N ATOM 810 CA SER A 55 3.462 13.193 -1.406 1.00 0.00 C ATOM 811 C SER A 55 2.602 13.150 -2.675 1.00 0.00 C ATOM 812 O SER A 55 2.968 13.778 -3.666 1.00 0.00 O ATOM 813 CB SER A 55 4.764 12.411 -1.661 1.00 0.00 C ATOM 814 OG SER A 55 5.491 13.013 -2.719 1.00 0.00 O ATOM 0 H SER A 55 1.716 12.559 -0.519 1.00 0.00 H new ATOM 0 HA SER A 55 3.731 14.219 -1.154 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.371 12.393 -0.756 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.533 11.375 -1.910 1.00 0.00 H new ATOM 0 HG SER A 55 4.886 13.560 -3.262 1.00 0.00 H new ATOM 820 N ASN A 56 1.511 12.375 -2.672 1.00 0.00 N ATOM 821 CA ASN A 56 0.629 12.173 -3.804 1.00 0.00 C ATOM 822 C ASN A 56 -0.739 12.762 -3.469 1.00 0.00 C ATOM 823 O ASN A 56 -1.079 12.946 -2.298 1.00 0.00 O ATOM 824 CB ASN A 56 0.524 10.669 -4.081 1.00 0.00 C ATOM 825 CG ASN A 56 1.852 10.086 -4.562 1.00 0.00 C ATOM 826 OD1 ASN A 56 2.120 10.077 -5.759 1.00 0.00 O ATOM 827 ND2 ASN A 56 2.700 9.577 -3.668 1.00 0.00 N ATOM 0 H ASN A 56 1.216 11.856 -1.845 1.00 0.00 H new ATOM 0 HA ASN A 56 1.016 12.668 -4.695 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.208 10.154 -3.174 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.245 10.491 -4.833 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.585 9.173 -3.976 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.464 9.591 -2.676 1.00 0.00 H new ATOM 834 N ASN A 57 -1.528 13.051 -4.502 1.00 0.00 N ATOM 835 CA ASN A 57 -2.945 13.369 -4.378 1.00 0.00 C ATOM 836 C ASN A 57 -3.717 12.109 -3.966 1.00 0.00 C ATOM 837 O ASN A 57 -3.121 11.056 -3.748 1.00 0.00 O ATOM 838 CB ASN A 57 -3.450 13.904 -5.728 1.00 0.00 C ATOM 839 CG ASN A 57 -3.260 12.851 -6.816 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.125 12.579 -7.201 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.336 12.224 -7.271 1.00 0.00 N ATOM 0 H ASN A 57 -1.192 13.070 -5.465 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.100 14.130 -3.613 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.504 14.171 -5.650 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.909 14.813 -5.993 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.239 11.485 -7.967 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.260 12.481 -6.925 1.00 0.00 H new ATOM 848 N GLY A 58 -5.045 12.214 -3.872 1.00 0.00 N ATOM 849 CA GLY A 58 -5.926 11.075 -3.643 1.00 0.00 C ATOM 850 C GLY A 58 -6.186 10.861 -2.149 1.00 0.00 C ATOM 851 O GLY A 58 -6.854 11.699 -1.545 1.00 0.00 O ATOM 0 H GLY A 58 -5.540 13.102 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.872 11.236 -4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.479 10.176 -4.069 1.00 0.00 H new ATOM 905 N CYS A 62 -6.990 10.045 6.245 1.00 0.00 N ATOM 906 CA CYS A 62 -7.530 8.773 6.710 1.00 0.00 C ATOM 907 C CYS A 62 -8.690 8.305 5.825 1.00 0.00 C ATOM 908 O CYS A 62 -9.179 9.064 4.991 1.00 0.00 O ATOM 909 CB CYS A 62 -7.922 8.906 8.162 1.00 0.00 C ATOM 910 SG CYS A 62 -8.162 7.318 9.034 1.00 0.00 S ATOM 0 HA CYS A 62 -6.766 7.999 6.633 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.153 9.478 8.681 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.845 9.483 8.224 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.493 7.547 10.270 1.00 0.00 H new ATOM 915 N GLY A 63 -9.113 7.046 5.987 1.00 0.00 N ATOM 916 CA GLY A 63 -10.165 6.437 5.179 1.00 0.00 C ATOM 917 C GLY A 63 -9.857 6.532 3.684 1.00 0.00 C ATOM 918 O GLY A 63 -10.736 6.842 2.887 1.00 0.00 O ATOM 0 H GLY A 63 -8.727 6.418 6.692 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.280 5.390 5.461 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.115 6.930 5.387 1.00 0.00 H new ATOM 922 N GLY A 64 -8.596 6.276 3.317 1.00 0.00 N ATOM 923 CA GLY A 64 -8.084 6.451 1.964 1.00 0.00 C ATOM 924 C GLY A 64 -7.393 5.178 1.478 1.00 0.00 C ATOM 925 O GLY A 64 -6.251 5.246 1.037 1.00 0.00 O ATOM 0 H GLY A 64 -7.892 5.934 3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.902 6.706 1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.381 7.284 1.941 1.00 0.00 H new ATOM 929 N CYS A 65 -8.101 4.049 1.599 1.00 0.00 N ATOM 930 CA CYS A 65 -7.776 2.674 1.193 1.00 0.00 C ATOM 931 C CYS A 65 -8.677 1.722 1.979 1.00 0.00 C ATOM 932 O CYS A 65 -9.227 0.774 1.424 1.00 0.00 O ATOM 933 CB CYS A 65 -6.320 2.301 1.355 1.00 0.00 C ATOM 934 SG CYS A 65 -5.832 2.385 3.093 1.00 0.00 S ATOM 0 H CYS A 65 -9.023 4.080 2.034 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.958 2.596 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.152 1.294 0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.699 2.974 0.764 1.00 0.00 H new ATOM 0 HG CYS A 65 -4.579 2.059 3.208 1.00 0.00 H new ATOM 939 N HIS A 66 -8.873 2.023 3.266 1.00 0.00 N ATOM 940 CA HIS A 66 -9.933 1.458 4.076 1.00 0.00 C ATOM 941 C HIS A 66 -11.244 2.092 3.623 1.00 0.00 C ATOM 942 O HIS A 66 -11.326 3.321 3.568 1.00 0.00 O ATOM 943 CB HIS A 66 -9.684 1.805 5.547 1.00 0.00 C ATOM 944 CG HIS A 66 -8.483 1.128 6.150 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.378 -0.206 6.469 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.395 1.765 6.678 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.251 -0.363 7.182 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.618 0.813 7.343 1.00 0.00 N ATOM 0 H HIS A 66 -8.282 2.680 3.775 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.969 0.374 3.967 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.561 2.884 5.637 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.567 1.535 6.126 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.036 -0.941 6.211 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.175 2.819 6.596 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.900 -1.306 7.573 1.00 0.00 H new ATOM 956 N ILE A 67 -12.263 1.285 3.316 1.00 0.00 N ATOM 957 CA ILE A 67 -13.555 1.797 2.876 1.00 0.00 C ATOM 958 C ILE A 67 -14.340 2.361 4.069 1.00 0.00 C ATOM 959 O ILE A 67 -15.305 1.768 4.543 1.00 0.00 O ATOM 960 CB ILE A 67 -14.314 0.740 2.050 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.451 0.178 0.902 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.619 1.318 1.473 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.874 1.235 -0.051 1.00 0.00 C ATOM 0 H ILE A 67 -12.213 0.267 3.366 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.408 2.636 2.196 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.553 -0.075 2.733 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.627 -0.391 1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -14.054 -0.522 0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.133 0.550 0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.262 1.650 2.288 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.387 2.164 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.283 0.744 -0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.689 1.790 -0.515 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.240 1.922 0.509 1.00 0.00 H new ATOM 975 N LYS A 68 -13.918 3.553 4.491 1.00 0.00 N ATOM 976 CA LYS A 68 -14.578 4.482 5.395 1.00 0.00 C ATOM 977 C LYS A 68 -15.044 3.904 6.733 1.00 0.00 C ATOM 978 O LYS A 68 -14.217 3.240 7.389 1.00 0.00 O ATOM 979 CB LYS A 68 -15.658 5.290 4.653 1.00 0.00 C ATOM 980 CG LYS A 68 -16.843 4.427 4.175 1.00 0.00 C ATOM 981 CD LYS A 68 -18.134 5.239 3.994 1.00 0.00 C ATOM 982 CE LYS A 68 -19.001 5.264 5.265 1.00 0.00 C ATOM 983 NZ LYS A 68 -18.259 5.697 6.465 1.00 0.00 N ATOM 984 OXT LYS A 68 -16.171 4.249 7.157 1.00 0.00 O ATOM 0 H LYS A 68 -13.021 3.923 4.176 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.800 5.174 5.718 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -16.031 6.075 5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -15.206 5.783 3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.582 3.951 3.229 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -17.019 3.628 4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -17.880 6.261 3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -18.712 4.816 3.172 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -19.847 5.933 5.107 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -19.410 4.269 5.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -18.922 5.824 7.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -17.554 4.975 6.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -17.777 6.598 6.269 1.00 0.00 H new