USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 429 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 19 HIS : no HD1:sc= -2.25 K(o=-2.2,f=-3.8) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -172:sc= 0 (180deg=0) USER MOD Set 2.1: A 43 GLN : amide:sc= -0.582 K(o=-2.7,f=-5.8) USER MOD Set 2.2: A 44 ASN : amide:sc= -0.896 X(o=-2.7,f=-3) USER MOD Set 2.3: A 47 HIS :FLIP no HD1:sc= -1.25 X(o=-3,f=-2.7) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00602) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -153:sc= -0.297 (180deg=-0.935) USER MOD Single : A 23 ASN : amide:sc= -0.182 X(o=-0.18,f=-0.01) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HE2:sc= 0.925 K(o=0.93,f=-3.2!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 166:sc= -0.686 (180deg=-0.985) USER MOD Single : A 40 TYR OH : rot 120:sc= -1.54 USER MOD Single : A 41 LYS NZ :NH3+ 164:sc=-0.00988 (180deg=-0.305) USER MOD Single : A 46 ASN : amide:sc= -0.305 X(o=-0.3,f=-0.19) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -110:sc= -0.782 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0.02) USER MOD ----------------------------------------------------------------- ATOM 65 N ASP A 6 -12.905 -4.173 8.490 1.00 24.02 N ATOM 66 CA ASP A 6 -13.455 -3.524 9.674 1.00 33.25 C ATOM 67 C ASP A 6 -13.192 -2.022 9.643 1.00 50.10 C ATOM 68 O ASP A 6 -13.861 -1.249 10.329 1.00 13.03 O ATOM 69 CB ASP A 6 -12.854 -4.133 10.942 1.00 32.50 C ATOM 70 CG ASP A 6 -13.642 -5.329 11.439 1.00 30.44 C ATOM 71 OD1 ASP A 6 -14.302 -5.991 10.611 1.00 11.51 O ATOM 72 OD2 ASP A 6 -13.599 -5.604 12.657 1.00 12.32 O ATOM 0 HA ASP A 6 -14.533 -3.686 9.678 1.00 33.25 H new ATOM 0 HB2 ASP A 6 -11.826 -4.436 10.744 1.00 32.50 H new ATOM 0 HB3 ASP A 6 -12.818 -3.375 11.724 1.00 32.50 H new ATOM 77 N CYS A 7 -12.212 -1.615 8.843 1.00 53.31 N ATOM 78 CA CYS A 7 -11.859 -0.206 8.722 1.00 5.44 C ATOM 79 C CYS A 7 -11.594 0.166 7.266 1.00 2.23 C ATOM 80 O CYS A 7 -11.096 -0.647 6.489 1.00 73.43 O ATOM 81 CB CYS A 7 -10.625 0.107 9.572 1.00 32.43 C ATOM 82 SG CYS A 7 -10.106 1.852 9.516 1.00 31.12 S ATOM 0 H CYS A 7 -11.648 -2.242 8.269 1.00 53.31 H new ATOM 0 HA CYS A 7 -12.701 0.386 9.082 1.00 5.44 H new ATOM 0 HB2 CYS A 7 -10.831 -0.166 10.607 1.00 32.43 H new ATOM 0 HB3 CYS A 7 -9.798 -0.518 9.236 1.00 32.43 H new ATOM 87 N GLU A 8 -11.930 1.401 6.906 1.00 71.21 N ATOM 88 CA GLU A 8 -11.729 1.880 5.543 1.00 20.34 C ATOM 89 C GLU A 8 -10.448 2.703 5.439 1.00 31.43 C ATOM 90 O GLU A 8 -10.380 3.850 5.880 1.00 51.21 O ATOM 91 CB GLU A 8 -12.926 2.720 5.092 1.00 22.45 C ATOM 92 CG GLU A 8 -13.275 3.846 6.051 1.00 21.41 C ATOM 93 CD GLU A 8 -13.432 5.181 5.350 1.00 31.00 C ATOM 94 OE1 GLU A 8 -14.532 5.447 4.822 1.00 13.44 O ATOM 95 OE2 GLU A 8 -12.456 5.959 5.329 1.00 42.14 O ATOM 0 H GLU A 8 -12.342 2.087 7.538 1.00 71.21 H new ATOM 0 HA GLU A 8 -11.637 1.012 4.890 1.00 20.34 H new ATOM 0 HB2 GLU A 8 -12.713 3.143 4.110 1.00 22.45 H new ATOM 0 HB3 GLU A 8 -13.793 2.070 4.978 1.00 22.45 H new ATOM 0 HG2 GLU A 8 -14.201 3.602 6.571 1.00 21.41 H new ATOM 0 HG3 GLU A 8 -12.496 3.927 6.809 1.00 21.41 H new ATOM 102 N PRO A 9 -9.407 2.103 4.843 1.00 60.01 N ATOM 103 CA PRO A 9 -8.109 2.761 4.667 1.00 50.13 C ATOM 104 C PRO A 9 -8.167 3.893 3.647 1.00 41.31 C ATOM 105 O PRO A 9 -8.348 3.658 2.452 1.00 11.20 O ATOM 106 CB PRO A 9 -7.205 1.633 4.163 1.00 40.41 C ATOM 107 CG PRO A 9 -8.133 0.665 3.515 1.00 60.22 C ATOM 108 CD PRO A 9 -9.417 0.737 4.294 1.00 21.52 C ATOM 0 HA PRO A 9 -7.759 3.226 5.589 1.00 50.13 H new ATOM 0 HB2 PRO A 9 -6.464 2.006 3.456 1.00 40.41 H new ATOM 0 HB3 PRO A 9 -6.657 1.168 4.983 1.00 40.41 H new ATOM 0 HG2 PRO A 9 -8.297 0.922 2.468 1.00 60.22 H new ATOM 0 HG3 PRO A 9 -7.721 -0.344 3.535 1.00 60.22 H new ATOM 0 HD2 PRO A 9 -10.284 0.567 3.656 1.00 21.52 H new ATOM 0 HD3 PRO A 9 -9.450 -0.013 5.084 1.00 21.52 H new ATOM 116 N LYS A 10 -8.012 5.123 4.126 1.00 45.04 N ATOM 117 CA LYS A 10 -8.044 6.293 3.256 1.00 71.11 C ATOM 118 C LYS A 10 -7.598 7.543 4.008 1.00 31.32 C ATOM 119 O LYS A 10 -8.028 8.654 3.696 1.00 11.03 O ATOM 120 CB LYS A 10 -9.453 6.498 2.695 1.00 32.02 C ATOM 121 CG LYS A 10 -9.473 6.884 1.226 1.00 10.44 C ATOM 122 CD LYS A 10 -10.347 8.103 0.982 1.00 4.52 C ATOM 123 CE LYS A 10 -11.747 7.706 0.541 1.00 11.45 C ATOM 124 NZ LYS A 10 -11.777 7.268 -0.881 1.00 55.45 N ATOM 0 H LYS A 10 -7.863 5.335 5.112 1.00 45.04 H new ATOM 0 HA LYS A 10 -7.352 6.121 2.431 1.00 71.11 H new ATOM 0 HB2 LYS A 10 -10.025 5.580 2.829 1.00 32.02 H new ATOM 0 HB3 LYS A 10 -9.956 7.274 3.273 1.00 32.02 H new ATOM 0 HG2 LYS A 10 -8.457 7.090 0.889 1.00 10.44 H new ATOM 0 HG3 LYS A 10 -9.841 6.046 0.634 1.00 10.44 H new ATOM 0 HD2 LYS A 10 -10.407 8.698 1.894 1.00 4.52 H new ATOM 0 HD3 LYS A 10 -9.889 8.733 0.220 1.00 4.52 H new ATOM 0 HE2 LYS A 10 -12.113 6.900 1.177 1.00 11.45 H new ATOM 0 HE3 LYS A 10 -12.423 8.550 0.675 1.00 11.45 H new ATOM 0 HZ1 LYS A 10 -12.760 7.087 -1.168 1.00 55.45 H new ATOM 0 HZ2 LYS A 10 -11.373 8.014 -1.483 1.00 55.45 H new ATOM 0 HZ3 LYS A 10 -11.219 6.397 -0.988 1.00 55.45 H new ATOM 138 N LEU A 11 -6.733 7.354 4.999 1.00 52.24 N ATOM 139 CA LEU A 11 -6.227 8.467 5.795 1.00 52.13 C ATOM 140 C LEU A 11 -5.266 7.974 6.871 1.00 65.20 C ATOM 141 O LEU A 11 -5.684 7.588 7.963 1.00 62.10 O ATOM 142 CB LEU A 11 -7.387 9.227 6.441 1.00 73.34 C ATOM 143 CG LEU A 11 -8.520 8.369 7.005 1.00 71.42 C ATOM 144 CD1 LEU A 11 -8.762 8.700 8.469 1.00 14.11 C ATOM 145 CD2 LEU A 11 -9.793 8.565 6.194 1.00 42.20 C ATOM 0 H LEU A 11 -6.368 6.441 5.270 1.00 52.24 H new ATOM 0 HA LEU A 11 -5.685 9.140 5.130 1.00 52.13 H new ATOM 0 HB2 LEU A 11 -6.988 9.842 7.248 1.00 73.34 H new ATOM 0 HB3 LEU A 11 -7.807 9.907 5.700 1.00 73.34 H new ATOM 0 HG LEU A 11 -8.226 7.322 6.934 1.00 71.42 H new ATOM 0 HD11 LEU A 11 -9.572 8.080 8.853 1.00 14.11 H new ATOM 0 HD12 LEU A 11 -7.854 8.507 9.041 1.00 14.11 H new ATOM 0 HD13 LEU A 11 -9.034 9.751 8.564 1.00 14.11 H new ATOM 0 HD21 LEU A 11 -10.588 7.947 6.610 1.00 42.20 H new ATOM 0 HD22 LEU A 11 -10.091 9.613 6.232 1.00 42.20 H new ATOM 0 HD23 LEU A 11 -9.613 8.276 5.159 1.00 42.20 H new ATOM 157 N CYS A 12 -3.975 7.991 6.556 1.00 24.15 N ATOM 158 CA CYS A 12 -2.952 7.547 7.496 1.00 11.33 C ATOM 159 C CYS A 12 -1.576 8.062 7.085 1.00 25.13 C ATOM 160 O CYS A 12 -1.437 8.770 6.087 1.00 21.30 O ATOM 161 CB CYS A 12 -2.934 6.020 7.579 1.00 61.31 C ATOM 162 SG CYS A 12 -2.468 5.196 6.022 1.00 53.40 S ATOM 0 H CYS A 12 -3.612 8.308 5.657 1.00 24.15 H new ATOM 0 HA CYS A 12 -3.194 7.954 8.478 1.00 11.33 H new ATOM 0 HB2 CYS A 12 -2.237 5.717 8.360 1.00 61.31 H new ATOM 0 HB3 CYS A 12 -3.922 5.672 7.881 1.00 61.31 H new ATOM 167 N THR A 13 -0.559 7.701 7.862 1.00 3.11 N ATOM 168 CA THR A 13 0.807 8.126 7.580 1.00 14.15 C ATOM 169 C THR A 13 1.747 6.930 7.487 1.00 74.32 C ATOM 170 O THR A 13 1.602 5.955 8.224 1.00 15.45 O ATOM 171 CB THR A 13 1.329 9.091 8.661 1.00 13.43 C ATOM 172 OG1 THR A 13 0.261 9.470 9.537 1.00 52.52 O ATOM 173 CG2 THR A 13 1.938 10.334 8.029 1.00 71.42 C ATOM 0 H THR A 13 -0.656 7.115 8.691 1.00 3.11 H new ATOM 0 HA THR A 13 0.785 8.643 6.621 1.00 14.15 H new ATOM 0 HB THR A 13 2.102 8.577 9.232 1.00 13.43 H new ATOM 0 HG1 THR A 13 0.602 10.082 10.222 1.00 52.52 H new ATOM 0 HG21 THR A 13 2.300 11.000 8.812 1.00 71.42 H new ATOM 0 HG22 THR A 13 2.769 10.045 7.386 1.00 71.42 H new ATOM 0 HG23 THR A 13 1.182 10.848 7.436 1.00 71.42 H new ATOM 181 N MET A 14 2.711 7.011 6.576 1.00 73.53 N ATOM 182 CA MET A 14 3.676 5.934 6.388 1.00 62.23 C ATOM 183 C MET A 14 4.875 6.111 7.314 1.00 62.02 C ATOM 184 O MET A 14 5.163 7.219 7.767 1.00 32.23 O ATOM 185 CB MET A 14 4.144 5.888 4.932 1.00 71.22 C ATOM 186 CG MET A 14 5.100 7.011 4.565 1.00 54.43 C ATOM 187 SD MET A 14 6.828 6.500 4.623 1.00 12.33 S ATOM 188 CE MET A 14 7.524 7.778 5.668 1.00 15.01 C ATOM 0 H MET A 14 2.845 7.810 5.957 1.00 73.53 H new ATOM 0 HA MET A 14 3.185 4.993 6.634 1.00 62.23 H new ATOM 0 HB2 MET A 14 4.632 4.931 4.746 1.00 71.22 H new ATOM 0 HB3 MET A 14 3.274 5.935 4.278 1.00 71.22 H new ATOM 0 HG2 MET A 14 4.865 7.370 3.563 1.00 54.43 H new ATOM 0 HG3 MET A 14 4.950 7.848 5.247 1.00 54.43 H new ATOM 0 HE1 MET A 14 8.580 7.907 5.430 1.00 15.01 H new ATOM 0 HE2 MET A 14 6.996 8.716 5.496 1.00 15.01 H new ATOM 0 HE3 MET A 14 7.420 7.489 6.714 1.00 15.01 H new ATOM 198 N ASP A 15 5.570 5.013 7.591 1.00 44.44 N ATOM 199 CA ASP A 15 6.739 5.048 8.462 1.00 30.03 C ATOM 200 C ASP A 15 7.356 3.660 8.600 1.00 71.54 C ATOM 201 O ASP A 15 6.843 2.683 8.051 1.00 53.42 O ATOM 202 CB ASP A 15 6.357 5.589 9.841 1.00 24.42 C ATOM 203 CG ASP A 15 7.025 6.915 10.148 1.00 21.43 C ATOM 204 OD1 ASP A 15 7.295 7.677 9.197 1.00 64.41 O ATOM 205 OD2 ASP A 15 7.278 7.190 11.340 1.00 22.11 O ATOM 0 H ASP A 15 5.344 4.088 7.225 1.00 44.44 H new ATOM 0 HA ASP A 15 7.478 5.711 8.011 1.00 30.03 H new ATOM 0 HB2 ASP A 15 5.275 5.710 9.894 1.00 24.42 H new ATOM 0 HB3 ASP A 15 6.634 4.861 10.603 1.00 24.42 H new ATOM 210 N LEU A 16 8.460 3.578 9.334 1.00 52.30 N ATOM 211 CA LEU A 16 9.148 2.309 9.543 1.00 42.22 C ATOM 212 C LEU A 16 8.891 1.775 10.948 1.00 0.02 C ATOM 213 O LEU A 16 9.825 1.437 11.676 1.00 72.02 O ATOM 214 CB LEU A 16 10.652 2.479 9.316 1.00 35.54 C ATOM 215 CG LEU A 16 11.318 3.629 10.071 1.00 44.54 C ATOM 216 CD1 LEU A 16 12.717 3.235 10.518 1.00 63.10 C ATOM 217 CD2 LEU A 16 11.366 4.879 9.203 1.00 64.30 C ATOM 0 H LEU A 16 8.898 4.376 9.795 1.00 52.30 H new ATOM 0 HA LEU A 16 8.757 1.589 8.824 1.00 42.22 H new ATOM 0 HB2 LEU A 16 11.149 1.550 9.597 1.00 35.54 H new ATOM 0 HB3 LEU A 16 10.824 2.623 8.249 1.00 35.54 H new ATOM 0 HG LEU A 16 10.724 3.848 10.958 1.00 44.54 H new ATOM 0 HD11 LEU A 16 13.175 4.066 11.054 1.00 63.10 H new ATOM 0 HD12 LEU A 16 12.658 2.368 11.176 1.00 63.10 H new ATOM 0 HD13 LEU A 16 13.322 2.988 9.645 1.00 63.10 H new ATOM 0 HD21 LEU A 16 11.843 5.688 9.756 1.00 64.30 H new ATOM 0 HD22 LEU A 16 11.937 4.672 8.298 1.00 64.30 H new ATOM 0 HD23 LEU A 16 10.352 5.173 8.933 1.00 64.30 H new ATOM 229 N VAL A 17 7.618 1.700 11.323 1.00 30.34 N ATOM 230 CA VAL A 17 7.237 1.203 12.640 1.00 2.33 C ATOM 231 C VAL A 17 6.491 -0.122 12.533 1.00 11.25 C ATOM 232 O VAL A 17 5.261 -0.172 12.536 1.00 12.04 O ATOM 233 CB VAL A 17 6.353 2.219 13.389 1.00 65.31 C ATOM 234 CG1 VAL A 17 5.944 1.671 14.748 1.00 62.04 C ATOM 235 CG2 VAL A 17 7.078 3.548 13.537 1.00 63.10 C ATOM 0 H VAL A 17 6.833 1.977 10.733 1.00 30.34 H new ATOM 0 HA VAL A 17 8.160 1.052 13.201 1.00 2.33 H new ATOM 0 HB VAL A 17 5.448 2.388 12.805 1.00 65.31 H new ATOM 0 HG11 VAL A 17 5.320 2.402 15.262 1.00 62.04 H new ATOM 0 HG12 VAL A 17 5.383 0.746 14.614 1.00 62.04 H new ATOM 0 HG13 VAL A 17 6.835 1.472 15.343 1.00 62.04 H new ATOM 0 HG21 VAL A 17 6.439 4.254 14.068 1.00 63.10 H new ATOM 0 HG22 VAL A 17 8.000 3.399 14.099 1.00 63.10 H new ATOM 0 HG23 VAL A 17 7.315 3.945 12.550 1.00 63.10 H new ATOM 245 N PRO A 18 7.251 -1.223 12.437 1.00 10.23 N ATOM 246 CA PRO A 18 6.683 -2.570 12.329 1.00 50.22 C ATOM 247 C PRO A 18 6.017 -3.024 13.623 1.00 53.00 C ATOM 248 O PRO A 18 6.691 -3.307 14.614 1.00 72.31 O ATOM 249 CB PRO A 18 7.901 -3.444 12.019 1.00 75.23 C ATOM 250 CG PRO A 18 9.058 -2.695 12.582 1.00 23.25 C ATOM 251 CD PRO A 18 8.723 -1.237 12.428 1.00 64.54 C ATOM 0 HA PRO A 18 5.899 -2.623 11.573 1.00 50.22 H new ATOM 0 HB2 PRO A 18 7.808 -4.429 12.475 1.00 75.23 H new ATOM 0 HB3 PRO A 18 8.014 -3.599 10.946 1.00 75.23 H new ATOM 0 HG2 PRO A 18 9.215 -2.951 13.630 1.00 23.25 H new ATOM 0 HG3 PRO A 18 9.978 -2.942 12.052 1.00 23.25 H new ATOM 0 HD2 PRO A 18 9.136 -0.642 13.242 1.00 64.54 H new ATOM 0 HD3 PRO A 18 9.123 -0.828 11.500 1.00 64.54 H new ATOM 259 N HIS A 19 4.689 -3.092 13.608 1.00 42.33 N ATOM 260 CA HIS A 19 3.932 -3.513 14.781 1.00 73.02 C ATOM 261 C HIS A 19 2.957 -4.632 14.425 1.00 24.13 C ATOM 262 O HIS A 19 2.615 -4.824 13.258 1.00 1.01 O ATOM 263 CB HIS A 19 3.170 -2.328 15.375 1.00 2.30 C ATOM 264 CG HIS A 19 3.934 -1.595 16.435 1.00 64.43 C ATOM 265 ND1 HIS A 19 3.426 -0.509 17.114 1.00 12.32 N ATOM 266 CD2 HIS A 19 5.177 -1.801 16.932 1.00 55.50 C ATOM 267 CE1 HIS A 19 4.323 -0.076 17.982 1.00 14.04 C ATOM 268 NE2 HIS A 19 5.394 -0.843 17.892 1.00 30.21 N ATOM 0 H HIS A 19 4.116 -2.861 12.797 1.00 42.33 H new ATOM 0 HA HIS A 19 4.637 -3.890 15.522 1.00 73.02 H new ATOM 0 HB2 HIS A 19 2.916 -1.632 14.575 1.00 2.30 H new ATOM 0 HB3 HIS A 19 2.231 -2.685 15.797 1.00 2.30 H new ATOM 0 HD2 HIS A 19 5.868 -2.574 16.630 1.00 55.50 H new ATOM 0 HE1 HIS A 19 4.201 0.763 18.651 1.00 14.04 H new ATOM 0 HE2 HIS A 19 6.245 -0.741 18.446 1.00 30.21 H new ATOM 276 N CYS A 20 2.515 -5.369 15.439 1.00 53.32 N ATOM 277 CA CYS A 20 1.581 -6.470 15.234 1.00 1.51 C ATOM 278 C CYS A 20 0.154 -6.040 15.562 1.00 72.32 C ATOM 279 O CYS A 20 -0.066 -5.171 16.405 1.00 14.03 O ATOM 280 CB CYS A 20 1.976 -7.668 16.099 1.00 61.32 C ATOM 281 SG CYS A 20 1.163 -9.228 15.624 1.00 40.31 S ATOM 0 H CYS A 20 2.789 -5.224 16.411 1.00 53.32 H new ATOM 0 HA CYS A 20 1.622 -6.759 14.184 1.00 1.51 H new ATOM 0 HB2 CYS A 20 3.056 -7.802 16.044 1.00 61.32 H new ATOM 0 HB3 CYS A 20 1.735 -7.447 17.139 1.00 61.32 H new ATOM 286 N PHE A 21 -0.812 -6.656 14.889 1.00 75.31 N ATOM 287 CA PHE A 21 -2.219 -6.338 15.107 1.00 23.23 C ATOM 288 C PHE A 21 -3.102 -7.545 14.807 1.00 34.45 C ATOM 289 O PHE A 21 -2.683 -8.483 14.127 1.00 10.31 O ATOM 290 CB PHE A 21 -2.638 -5.155 14.232 1.00 21.21 C ATOM 291 CG PHE A 21 -1.965 -5.135 12.889 1.00 10.14 C ATOM 292 CD1 PHE A 21 -0.731 -4.527 12.727 1.00 3.34 C ATOM 293 CD2 PHE A 21 -2.567 -5.724 11.789 1.00 12.41 C ATOM 294 CE1 PHE A 21 -0.109 -4.507 11.493 1.00 4.42 C ATOM 295 CE2 PHE A 21 -1.950 -5.707 10.553 1.00 42.13 C ATOM 296 CZ PHE A 21 -0.720 -5.097 10.404 1.00 4.43 C ATOM 0 H PHE A 21 -0.647 -7.378 14.188 1.00 75.31 H new ATOM 0 HA PHE A 21 -2.347 -6.068 16.155 1.00 23.23 H new ATOM 0 HB2 PHE A 21 -3.718 -5.184 14.088 1.00 21.21 H new ATOM 0 HB3 PHE A 21 -2.412 -4.227 14.757 1.00 21.21 H new ATOM 0 HD1 PHE A 21 -0.249 -4.063 13.575 1.00 3.34 H new ATOM 0 HD2 PHE A 21 -3.529 -6.202 11.899 1.00 12.41 H new ATOM 0 HE1 PHE A 21 0.854 -4.031 11.380 1.00 4.42 H new ATOM 0 HE2 PHE A 21 -2.429 -6.171 9.704 1.00 42.13 H new ATOM 0 HZ PHE A 21 -0.237 -5.081 9.438 1.00 4.43 H new ATOM 306 N LEU A 22 -4.328 -7.516 15.320 1.00 25.03 N ATOM 307 CA LEU A 22 -5.272 -8.608 15.109 1.00 41.43 C ATOM 308 C LEU A 22 -6.117 -8.363 13.863 1.00 42.14 C ATOM 309 O LEU A 22 -6.816 -7.356 13.763 1.00 52.30 O ATOM 310 CB LEU A 22 -6.179 -8.768 16.330 1.00 4.32 C ATOM 311 CG LEU A 22 -6.311 -10.186 16.887 1.00 51.24 C ATOM 312 CD1 LEU A 22 -7.044 -10.170 18.219 1.00 74.32 C ATOM 313 CD2 LEU A 22 -7.030 -11.085 15.891 1.00 45.53 C ATOM 0 H LEU A 22 -4.691 -6.748 15.885 1.00 25.03 H new ATOM 0 HA LEU A 22 -4.702 -9.526 14.965 1.00 41.43 H new ATOM 0 HB2 LEU A 22 -5.804 -8.121 17.123 1.00 4.32 H new ATOM 0 HB3 LEU A 22 -7.174 -8.408 16.068 1.00 4.32 H new ATOM 0 HG LEU A 22 -5.311 -10.586 17.051 1.00 51.24 H new ATOM 0 HD11 LEU A 22 -7.128 -11.188 18.600 1.00 74.32 H new ATOM 0 HD12 LEU A 22 -6.489 -9.560 18.932 1.00 74.32 H new ATOM 0 HD13 LEU A 22 -8.040 -9.750 18.081 1.00 74.32 H new ATOM 0 HD21 LEU A 22 -7.115 -12.090 16.304 1.00 45.53 H new ATOM 0 HD22 LEU A 22 -8.026 -10.688 15.695 1.00 45.53 H new ATOM 0 HD23 LEU A 22 -6.464 -11.122 14.960 1.00 45.53 H new ATOM 325 N ASN A 23 -6.048 -9.293 12.915 1.00 10.43 N ATOM 326 CA ASN A 23 -6.808 -9.179 11.676 1.00 51.42 C ATOM 327 C ASN A 23 -7.846 -10.292 11.570 1.00 13.51 C ATOM 328 O ASN A 23 -7.518 -11.469 11.426 1.00 23.34 O ATOM 329 CB ASN A 23 -5.868 -9.227 10.470 1.00 4.10 C ATOM 330 CG ASN A 23 -5.827 -7.912 9.716 1.00 63.15 C ATOM 331 OD1 ASN A 23 -6.776 -7.554 9.018 1.00 10.13 O ATOM 332 ND2 ASN A 23 -4.723 -7.186 9.852 1.00 72.01 N ATOM 0 H ASN A 23 -5.474 -10.133 12.982 1.00 10.43 H new ATOM 0 HA ASN A 23 -7.328 -8.221 11.685 1.00 51.42 H new ATOM 0 HB2 ASN A 23 -4.863 -9.481 10.806 1.00 4.10 H new ATOM 0 HB3 ASN A 23 -6.188 -10.020 9.794 1.00 4.10 H new ATOM 0 HD21 ASN A 23 -4.637 -6.293 9.367 1.00 72.01 H new ATOM 0 HD22 ASN A 23 -3.961 -7.522 10.441 1.00 72.01 H new ATOM 339 N PRO A 24 -9.131 -9.911 11.642 1.00 64.40 N ATOM 340 CA PRO A 24 -10.243 -10.862 11.555 1.00 15.44 C ATOM 341 C PRO A 24 -10.394 -11.452 10.157 1.00 14.34 C ATOM 342 O PRO A 24 -11.180 -12.375 9.946 1.00 63.03 O ATOM 343 CB PRO A 24 -11.465 -10.011 11.911 1.00 10.34 C ATOM 344 CG PRO A 24 -11.074 -8.618 11.555 1.00 63.24 C ATOM 345 CD PRO A 24 -9.595 -8.525 11.813 1.00 53.52 C ATOM 0 HA PRO A 24 -10.098 -11.720 12.211 1.00 15.44 H new ATOM 0 HB2 PRO A 24 -12.345 -10.330 11.353 1.00 10.34 H new ATOM 0 HB3 PRO A 24 -11.711 -10.095 12.970 1.00 10.34 H new ATOM 0 HG2 PRO A 24 -11.302 -8.403 10.511 1.00 63.24 H new ATOM 0 HG3 PRO A 24 -11.622 -7.893 12.157 1.00 63.24 H new ATOM 0 HD2 PRO A 24 -9.107 -7.848 11.112 1.00 53.52 H new ATOM 0 HD3 PRO A 24 -9.385 -8.152 12.815 1.00 53.52 H new ATOM 353 N GLU A 25 -9.637 -10.913 9.207 1.00 2.54 N ATOM 354 CA GLU A 25 -9.688 -11.387 7.829 1.00 0.15 C ATOM 355 C GLU A 25 -8.426 -12.169 7.476 1.00 34.53 C ATOM 356 O GLU A 25 -8.398 -12.915 6.497 1.00 60.01 O ATOM 357 CB GLU A 25 -9.857 -10.209 6.867 1.00 21.22 C ATOM 358 CG GLU A 25 -10.062 -10.629 5.421 1.00 32.24 C ATOM 359 CD GLU A 25 -11.063 -9.751 4.695 1.00 5.12 C ATOM 360 OE1 GLU A 25 -10.721 -8.588 4.394 1.00 61.03 O ATOM 361 OE2 GLU A 25 -12.186 -10.226 4.429 1.00 52.32 O ATOM 0 H GLU A 25 -8.981 -10.148 9.366 1.00 2.54 H new ATOM 0 HA GLU A 25 -10.546 -12.052 7.732 1.00 0.15 H new ATOM 0 HB2 GLU A 25 -10.709 -9.609 7.187 1.00 21.22 H new ATOM 0 HB3 GLU A 25 -8.976 -9.570 6.930 1.00 21.22 H new ATOM 0 HG2 GLU A 25 -9.107 -10.594 4.897 1.00 32.24 H new ATOM 0 HG3 GLU A 25 -10.404 -11.664 5.392 1.00 32.24 H new ATOM 368 N LYS A 26 -7.384 -11.994 8.281 1.00 42.11 N ATOM 369 CA LYS A 26 -6.119 -12.683 8.056 1.00 45.20 C ATOM 370 C LYS A 26 -5.677 -13.433 9.309 1.00 74.14 C ATOM 371 O LYS A 26 -5.657 -14.663 9.332 1.00 0.14 O ATOM 372 CB LYS A 26 -5.037 -11.683 7.640 1.00 60.32 C ATOM 373 CG LYS A 26 -5.591 -10.405 7.035 1.00 4.43 C ATOM 374 CD LYS A 26 -6.350 -10.680 5.748 1.00 11.53 C ATOM 375 CE LYS A 26 -5.536 -10.284 4.526 1.00 72.54 C ATOM 376 NZ LYS A 26 -6.386 -10.167 3.308 1.00 24.40 N ATOM 0 H LYS A 26 -7.391 -11.380 9.096 1.00 42.11 H new ATOM 0 HA LYS A 26 -6.266 -13.406 7.254 1.00 45.20 H new ATOM 0 HB2 LYS A 26 -4.433 -11.431 8.511 1.00 60.32 H new ATOM 0 HB3 LYS A 26 -4.373 -12.158 6.919 1.00 60.32 H new ATOM 0 HG2 LYS A 26 -6.253 -9.919 7.752 1.00 4.43 H new ATOM 0 HG3 LYS A 26 -4.774 -9.712 6.835 1.00 4.43 H new ATOM 0 HD2 LYS A 26 -6.601 -11.739 5.692 1.00 11.53 H new ATOM 0 HD3 LYS A 26 -7.291 -10.129 5.754 1.00 11.53 H new ATOM 0 HE2 LYS A 26 -5.038 -9.333 4.714 1.00 72.54 H new ATOM 0 HE3 LYS A 26 -4.755 -11.025 4.354 1.00 72.54 H new ATOM 0 HZ1 LYS A 26 -5.795 -9.896 2.497 1.00 24.40 H new ATOM 0 HZ2 LYS A 26 -6.842 -11.081 3.114 1.00 24.40 H new ATOM 0 HZ3 LYS A 26 -7.116 -9.442 3.462 1.00 24.40 H new ATOM 390 N GLY A 27 -5.326 -12.684 10.349 1.00 1.42 N ATOM 391 CA GLY A 27 -4.891 -13.296 11.591 1.00 14.32 C ATOM 392 C GLY A 27 -3.452 -12.962 11.930 1.00 51.42 C ATOM 393 O GLY A 27 -2.553 -13.160 11.112 1.00 31.20 O ATOM 0 H GLY A 27 -5.335 -11.664 10.354 1.00 1.42 H new ATOM 0 HA2 GLY A 27 -5.539 -12.964 12.402 1.00 14.32 H new ATOM 0 HA3 GLY A 27 -5.002 -14.378 11.518 1.00 14.32 H new ATOM 397 N ILE A 28 -3.233 -12.452 13.137 1.00 51.40 N ATOM 398 CA ILE A 28 -1.893 -12.089 13.581 1.00 40.32 C ATOM 399 C ILE A 28 -1.062 -11.538 12.427 1.00 60.22 C ATOM 400 O ILE A 28 -0.321 -12.274 11.775 1.00 44.10 O ATOM 401 CB ILE A 28 -1.159 -13.294 14.198 1.00 1.31 C ATOM 402 CG1 ILE A 28 0.306 -12.943 14.466 1.00 63.52 C ATOM 403 CG2 ILE A 28 -1.261 -14.503 13.281 1.00 40.04 C ATOM 404 CD1 ILE A 28 1.025 -13.965 15.319 1.00 4.54 C ATOM 0 H ILE A 28 -3.966 -12.281 13.825 1.00 51.40 H new ATOM 0 HA ILE A 28 -2.011 -11.317 14.342 1.00 40.32 H new ATOM 0 HB ILE A 28 -1.633 -13.543 15.147 1.00 1.31 H new ATOM 0 HG12 ILE A 28 0.828 -12.844 13.514 1.00 63.52 H new ATOM 0 HG13 ILE A 28 0.354 -11.972 14.958 1.00 63.52 H new ATOM 0 HG21 ILE A 28 -0.737 -15.346 13.731 1.00 40.04 H new ATOM 0 HG22 ILE A 28 -2.310 -14.762 13.136 1.00 40.04 H new ATOM 0 HG23 ILE A 28 -0.809 -14.268 12.317 1.00 40.04 H new ATOM 0 HD11 ILE A 28 2.058 -13.652 15.468 1.00 4.54 H new ATOM 0 HD12 ILE A 28 0.527 -14.047 16.285 1.00 4.54 H new ATOM 0 HD13 ILE A 28 1.008 -14.933 14.819 1.00 4.54 H new ATOM 416 N VAL A 29 -1.189 -10.238 12.180 1.00 34.23 N ATOM 417 CA VAL A 29 -0.448 -9.587 11.107 1.00 71.32 C ATOM 418 C VAL A 29 0.427 -8.462 11.647 1.00 13.40 C ATOM 419 O VAL A 29 -0.020 -7.646 12.454 1.00 71.13 O ATOM 420 CB VAL A 29 -1.396 -9.017 10.036 1.00 54.34 C ATOM 421 CG1 VAL A 29 -0.607 -8.300 8.951 1.00 52.13 C ATOM 422 CG2 VAL A 29 -2.254 -10.123 9.440 1.00 62.11 C ATOM 0 H VAL A 29 -1.799 -9.615 12.709 1.00 34.23 H new ATOM 0 HA VAL A 29 0.185 -10.349 10.652 1.00 71.32 H new ATOM 0 HB VAL A 29 -2.057 -8.292 10.510 1.00 54.34 H new ATOM 0 HG11 VAL A 29 -1.294 -7.904 8.203 1.00 52.13 H new ATOM 0 HG12 VAL A 29 -0.041 -7.481 9.394 1.00 52.13 H new ATOM 0 HG13 VAL A 29 0.080 -9.001 8.477 1.00 52.13 H new ATOM 0 HG21 VAL A 29 -2.918 -9.702 8.685 1.00 62.11 H new ATOM 0 HG22 VAL A 29 -1.612 -10.874 8.980 1.00 62.11 H new ATOM 0 HG23 VAL A 29 -2.848 -10.587 10.227 1.00 62.11 H new ATOM 432 N VAL A 30 1.677 -8.423 11.196 1.00 13.44 N ATOM 433 CA VAL A 30 2.615 -7.396 11.633 1.00 40.30 C ATOM 434 C VAL A 30 3.281 -6.718 10.441 1.00 4.42 C ATOM 435 O VAL A 30 3.851 -7.381 9.574 1.00 14.21 O ATOM 436 CB VAL A 30 3.704 -7.984 12.550 1.00 50.30 C ATOM 437 CG1 VAL A 30 4.479 -9.075 11.827 1.00 11.12 C ATOM 438 CG2 VAL A 30 4.639 -6.887 13.037 1.00 63.14 C ATOM 0 H VAL A 30 2.063 -9.091 10.528 1.00 13.44 H new ATOM 0 HA VAL A 30 2.039 -6.658 12.192 1.00 40.30 H new ATOM 0 HB VAL A 30 3.221 -8.430 13.419 1.00 50.30 H new ATOM 0 HG11 VAL A 30 5.244 -9.479 12.490 1.00 11.12 H new ATOM 0 HG12 VAL A 30 3.796 -9.872 11.533 1.00 11.12 H new ATOM 0 HG13 VAL A 30 4.953 -8.657 10.939 1.00 11.12 H new ATOM 0 HG21 VAL A 30 5.402 -7.320 13.684 1.00 63.14 H new ATOM 0 HG22 VAL A 30 5.117 -6.410 12.181 1.00 63.14 H new ATOM 0 HG23 VAL A 30 4.069 -6.144 13.595 1.00 63.14 H new ATOM 448 N VAL A 31 3.207 -5.391 10.404 1.00 2.14 N ATOM 449 CA VAL A 31 3.805 -4.622 9.320 1.00 53.54 C ATOM 450 C VAL A 31 4.239 -3.241 9.799 1.00 14.11 C ATOM 451 O VAL A 31 3.789 -2.764 10.842 1.00 74.05 O ATOM 452 CB VAL A 31 2.826 -4.460 8.141 1.00 2.42 C ATOM 453 CG1 VAL A 31 2.323 -5.817 7.675 1.00 52.04 C ATOM 454 CG2 VAL A 31 1.666 -3.557 8.533 1.00 71.21 C ATOM 0 H VAL A 31 2.739 -4.827 11.113 1.00 2.14 H new ATOM 0 HA VAL A 31 4.680 -5.178 8.983 1.00 53.54 H new ATOM 0 HB VAL A 31 3.356 -3.992 7.312 1.00 2.42 H new ATOM 0 HG11 VAL A 31 1.633 -5.683 6.842 1.00 52.04 H new ATOM 0 HG12 VAL A 31 3.167 -6.427 7.352 1.00 52.04 H new ATOM 0 HG13 VAL A 31 1.808 -6.316 8.496 1.00 52.04 H new ATOM 0 HG21 VAL A 31 0.984 -3.453 7.689 1.00 71.21 H new ATOM 0 HG22 VAL A 31 1.134 -3.994 9.378 1.00 71.21 H new ATOM 0 HG23 VAL A 31 2.048 -2.575 8.814 1.00 71.21 H new ATOM 464 N HIS A 32 5.116 -2.602 9.031 1.00 33.40 N ATOM 465 CA HIS A 32 5.610 -1.274 9.377 1.00 63.52 C ATOM 466 C HIS A 32 4.799 -0.192 8.672 1.00 53.22 C ATOM 467 O HIS A 32 4.278 -0.406 7.578 1.00 12.20 O ATOM 468 CB HIS A 32 7.088 -1.144 9.005 1.00 74.54 C ATOM 469 CG HIS A 32 7.329 -1.066 7.528 1.00 14.45 C ATOM 470 ND1 HIS A 32 7.367 0.125 6.835 1.00 53.43 N ATOM 471 CD2 HIS A 32 7.546 -2.039 6.614 1.00 64.32 C ATOM 472 CE1 HIS A 32 7.596 -0.119 5.557 1.00 73.12 C ATOM 473 NE2 HIS A 32 7.709 -1.425 5.396 1.00 22.23 N ATOM 0 H HIS A 32 5.499 -2.982 8.165 1.00 33.40 H new ATOM 0 HA HIS A 32 5.501 -1.142 10.453 1.00 63.52 H new ATOM 0 HB2 HIS A 32 7.497 -0.252 9.479 1.00 74.54 H new ATOM 0 HB3 HIS A 32 7.632 -1.997 9.409 1.00 74.54 H new ATOM 0 HD1 HIS A 32 7.238 1.050 7.245 1.00 53.43 H new ATOM 0 HD2 HIS A 32 7.584 -3.101 6.806 1.00 64.32 H new ATOM 0 HE1 HIS A 32 7.677 0.623 4.777 1.00 73.12 H new ATOM 481 N GLY A 33 4.695 0.972 9.307 1.00 20.31 N ATOM 482 CA GLY A 33 3.945 2.070 8.726 1.00 33.32 C ATOM 483 C GLY A 33 2.805 2.527 9.615 1.00 41.31 C ATOM 484 O GLY A 33 2.031 1.711 10.113 1.00 1.33 O ATOM 0 H GLY A 33 5.117 1.174 10.213 1.00 20.31 H new ATOM 0 HA2 GLY A 33 4.617 2.908 8.542 1.00 33.32 H new ATOM 0 HA3 GLY A 33 3.547 1.763 7.759 1.00 33.32 H new ATOM 488 N GLY A 34 2.702 3.838 9.815 1.00 23.24 N ATOM 489 CA GLY A 34 1.647 4.380 10.652 1.00 64.33 C ATOM 490 C GLY A 34 0.275 3.871 10.257 1.00 62.05 C ATOM 491 O GLY A 34 -0.631 3.798 11.087 1.00 51.11 O ATOM 0 H GLY A 34 3.330 4.534 9.413 1.00 23.24 H new ATOM 0 HA2 GLY A 34 1.842 4.119 11.692 1.00 64.33 H new ATOM 0 HA3 GLY A 34 1.660 5.468 10.588 1.00 64.33 H new ATOM 495 N CYS A 35 0.120 3.519 8.985 1.00 41.35 N ATOM 496 CA CYS A 35 -1.152 3.017 8.479 1.00 23.22 C ATOM 497 C CYS A 35 -1.626 1.818 9.296 1.00 60.02 C ATOM 498 O CYS A 35 -2.794 1.734 9.673 1.00 12.45 O ATOM 499 CB CYS A 35 -1.020 2.625 7.006 1.00 20.53 C ATOM 500 SG CYS A 35 -2.336 3.293 5.938 1.00 20.44 S ATOM 0 H CYS A 35 0.860 3.572 8.285 1.00 41.35 H new ATOM 0 HA CYS A 35 -1.891 3.813 8.571 1.00 23.22 H new ATOM 0 HB2 CYS A 35 -0.055 2.970 6.634 1.00 20.53 H new ATOM 0 HB3 CYS A 35 -1.021 1.538 6.929 1.00 20.53 H new ATOM 505 N ALA A 36 -0.711 0.893 9.564 1.00 23.42 N ATOM 506 CA ALA A 36 -1.034 -0.300 10.337 1.00 10.04 C ATOM 507 C ALA A 36 -1.420 0.061 11.768 1.00 53.12 C ATOM 508 O ALA A 36 -2.212 -0.636 12.403 1.00 73.52 O ATOM 509 CB ALA A 36 0.141 -1.266 10.334 1.00 65.00 C ATOM 0 H ALA A 36 0.260 0.947 9.257 1.00 23.42 H new ATOM 0 HA ALA A 36 -1.890 -0.785 9.868 1.00 10.04 H new ATOM 0 HB1 ALA A 36 -0.115 -2.152 10.915 1.00 65.00 H new ATOM 0 HB2 ALA A 36 0.369 -1.558 9.309 1.00 65.00 H new ATOM 0 HB3 ALA A 36 1.012 -0.781 10.776 1.00 65.00 H new ATOM 515 N LEU A 37 -0.856 1.154 12.270 1.00 71.11 N ATOM 516 CA LEU A 37 -1.141 1.608 13.627 1.00 72.33 C ATOM 517 C LEU A 37 -2.489 2.320 13.691 1.00 23.51 C ATOM 518 O LEU A 37 -3.269 2.110 14.620 1.00 42.21 O ATOM 519 CB LEU A 37 -0.034 2.543 14.116 1.00 23.41 C ATOM 520 CG LEU A 37 0.000 2.813 15.621 1.00 40.23 C ATOM 521 CD1 LEU A 37 0.101 1.508 16.396 1.00 52.54 C ATOM 522 CD2 LEU A 37 1.159 3.735 15.971 1.00 63.40 C ATOM 0 H LEU A 37 -0.199 1.742 11.758 1.00 71.11 H new ATOM 0 HA LEU A 37 -1.182 0.733 14.276 1.00 72.33 H new ATOM 0 HB2 LEU A 37 0.927 2.121 13.821 1.00 23.41 H new ATOM 0 HB3 LEU A 37 -0.136 3.497 13.598 1.00 23.41 H new ATOM 0 HG LEU A 37 -0.930 3.307 15.903 1.00 40.23 H new ATOM 0 HD11 LEU A 37 0.124 1.720 17.465 1.00 52.54 H new ATOM 0 HD12 LEU A 37 -0.762 0.882 16.169 1.00 52.54 H new ATOM 0 HD13 LEU A 37 1.014 0.985 16.110 1.00 52.54 H new ATOM 0 HD21 LEU A 37 1.168 3.916 17.046 1.00 63.40 H new ATOM 0 HD22 LEU A 37 2.098 3.268 15.674 1.00 63.40 H new ATOM 0 HD23 LEU A 37 1.042 4.682 15.444 1.00 63.40 H new ATOM 534 N SER A 38 -2.756 3.160 12.697 1.00 72.03 N ATOM 535 CA SER A 38 -4.009 3.904 12.641 1.00 10.10 C ATOM 536 C SER A 38 -5.171 2.985 12.275 1.00 43.55 C ATOM 537 O SER A 38 -6.190 2.948 12.965 1.00 63.45 O ATOM 538 CB SER A 38 -3.905 5.044 11.626 1.00 72.35 C ATOM 539 OG SER A 38 -3.529 6.256 12.256 1.00 74.11 O ATOM 0 H SER A 38 -2.122 3.343 11.919 1.00 72.03 H new ATOM 0 HA SER A 38 -4.198 4.324 13.629 1.00 10.10 H new ATOM 0 HB2 SER A 38 -3.174 4.787 10.860 1.00 72.35 H new ATOM 0 HB3 SER A 38 -4.863 5.175 11.122 1.00 72.35 H new ATOM 0 HG SER A 38 -3.468 6.968 11.585 1.00 74.11 H new ATOM 545 N LYS A 39 -5.010 2.245 11.183 1.00 43.42 N ATOM 546 CA LYS A 39 -6.043 1.325 10.723 1.00 64.13 C ATOM 547 C LYS A 39 -6.421 0.338 11.823 1.00 55.44 C ATOM 548 O LYS A 39 -7.593 0.213 12.181 1.00 42.10 O ATOM 549 CB LYS A 39 -5.562 0.565 9.484 1.00 34.34 C ATOM 550 CG LYS A 39 -5.405 1.442 8.255 1.00 55.43 C ATOM 551 CD LYS A 39 -6.720 2.100 7.868 1.00 65.15 C ATOM 552 CE LYS A 39 -6.616 3.617 7.904 1.00 22.12 C ATOM 553 NZ LYS A 39 -5.644 4.131 6.900 1.00 61.22 N ATOM 0 H LYS A 39 -4.173 2.265 10.600 1.00 43.42 H new ATOM 0 HA LYS A 39 -6.926 1.909 10.464 1.00 64.13 H new ATOM 0 HB2 LYS A 39 -4.606 0.092 9.707 1.00 34.34 H new ATOM 0 HB3 LYS A 39 -6.269 -0.234 9.262 1.00 34.34 H new ATOM 0 HG2 LYS A 39 -4.656 2.210 8.448 1.00 55.43 H new ATOM 0 HG3 LYS A 39 -5.039 0.841 7.422 1.00 55.43 H new ATOM 0 HD2 LYS A 39 -7.009 1.778 6.868 1.00 65.15 H new ATOM 0 HD3 LYS A 39 -7.506 1.772 8.548 1.00 65.15 H new ATOM 0 HE2 LYS A 39 -7.597 4.053 7.715 1.00 22.12 H new ATOM 0 HE3 LYS A 39 -6.312 3.936 8.901 1.00 22.12 H new ATOM 0 HZ1 LYS A 39 -5.771 5.157 6.788 1.00 61.22 H new ATOM 0 HZ2 LYS A 39 -4.675 3.935 7.223 1.00 61.22 H new ATOM 0 HZ3 LYS A 39 -5.806 3.660 5.987 1.00 61.22 H new ATOM 567 N TYR A 40 -5.424 -0.358 12.355 1.00 21.33 N ATOM 568 CA TYR A 40 -5.653 -1.334 13.414 1.00 71.30 C ATOM 569 C TYR A 40 -6.442 -0.716 14.564 1.00 52.42 C ATOM 570 O TYR A 40 -7.343 -1.342 15.122 1.00 12.34 O ATOM 571 CB TYR A 40 -4.321 -1.880 13.931 1.00 43.04 C ATOM 572 CG TYR A 40 -4.453 -2.712 15.186 1.00 72.21 C ATOM 573 CD1 TYR A 40 -5.429 -3.696 15.292 1.00 43.24 C ATOM 574 CD2 TYR A 40 -3.602 -2.515 16.266 1.00 23.53 C ATOM 575 CE1 TYR A 40 -5.554 -4.458 16.437 1.00 44.21 C ATOM 576 CE2 TYR A 40 -3.718 -3.274 17.415 1.00 13.11 C ATOM 577 CZ TYR A 40 -4.696 -4.243 17.496 1.00 71.42 C ATOM 578 OH TYR A 40 -4.816 -5.001 18.638 1.00 74.41 O ATOM 0 H TYR A 40 -4.449 -0.265 12.071 1.00 21.33 H new ATOM 0 HA TYR A 40 -6.237 -2.154 12.996 1.00 71.30 H new ATOM 0 HB2 TYR A 40 -3.859 -2.485 13.151 1.00 43.04 H new ATOM 0 HB3 TYR A 40 -3.648 -1.046 14.128 1.00 43.04 H new ATOM 0 HD1 TYR A 40 -6.101 -3.868 14.464 1.00 43.24 H new ATOM 0 HD2 TYR A 40 -2.836 -1.756 16.207 1.00 23.53 H new ATOM 0 HE1 TYR A 40 -6.319 -5.218 16.503 1.00 44.21 H new ATOM 0 HE2 TYR A 40 -3.047 -3.109 18.245 1.00 13.11 H new ATOM 0 HH TYR A 40 -3.982 -5.492 18.794 1.00 74.41 H new ATOM 588 N LYS A 41 -6.097 0.519 14.912 1.00 12.32 N ATOM 589 CA LYS A 41 -6.773 1.227 15.994 1.00 64.43 C ATOM 590 C LYS A 41 -8.174 1.655 15.572 1.00 75.13 C ATOM 591 O LYS A 41 -9.058 1.837 16.410 1.00 2.21 O ATOM 592 CB LYS A 41 -5.959 2.452 16.416 1.00 62.02 C ATOM 593 CG LYS A 41 -4.888 2.145 17.449 1.00 74.13 C ATOM 594 CD LYS A 41 -4.881 3.174 18.567 1.00 43.14 C ATOM 595 CE LYS A 41 -4.106 4.421 18.170 1.00 3.45 C ATOM 596 NZ LYS A 41 -4.934 5.354 17.356 1.00 23.34 N ATOM 0 H LYS A 41 -5.353 1.051 14.461 1.00 12.32 H new ATOM 0 HA LYS A 41 -6.860 0.547 16.841 1.00 64.43 H new ATOM 0 HB2 LYS A 41 -5.488 2.886 15.534 1.00 62.02 H new ATOM 0 HB3 LYS A 41 -6.635 3.206 16.819 1.00 62.02 H new ATOM 0 HG2 LYS A 41 -5.058 1.153 17.867 1.00 74.13 H new ATOM 0 HG3 LYS A 41 -3.911 2.124 16.966 1.00 74.13 H new ATOM 0 HD2 LYS A 41 -5.906 3.446 18.819 1.00 43.14 H new ATOM 0 HD3 LYS A 41 -4.437 2.738 19.462 1.00 43.14 H new ATOM 0 HE2 LYS A 41 -3.758 4.933 19.067 1.00 3.45 H new ATOM 0 HE3 LYS A 41 -3.220 4.133 17.603 1.00 3.45 H new ATOM 0 HZ1 LYS A 41 -4.482 6.290 17.334 1.00 23.34 H new ATOM 0 HZ2 LYS A 41 -5.019 4.987 16.386 1.00 23.34 H new ATOM 0 HZ3 LYS A 41 -5.881 5.437 17.779 1.00 23.34 H new ATOM 610 N CYS A 42 -8.372 1.813 14.267 1.00 34.42 N ATOM 611 CA CYS A 42 -9.667 2.218 13.733 1.00 1.32 C ATOM 612 C CYS A 42 -10.629 1.035 13.682 1.00 12.11 C ATOM 613 O CYS A 42 -11.746 1.109 14.193 1.00 32.02 O ATOM 614 CB CYS A 42 -9.501 2.815 12.334 1.00 4.45 C ATOM 615 SG CYS A 42 -10.984 2.678 11.286 1.00 11.02 S ATOM 0 H CYS A 42 -7.652 1.667 13.560 1.00 34.42 H new ATOM 0 HA CYS A 42 -10.085 2.975 14.397 1.00 1.32 H new ATOM 0 HB2 CYS A 42 -9.233 3.867 12.429 1.00 4.45 H new ATOM 0 HB3 CYS A 42 -8.669 2.318 11.835 1.00 4.45 H new ATOM 620 N GLN A 43 -10.187 -0.054 13.062 1.00 64.00 N ATOM 621 CA GLN A 43 -11.009 -1.252 12.944 1.00 63.52 C ATOM 622 C GLN A 43 -11.321 -1.836 14.318 1.00 62.11 C ATOM 623 O GLN A 43 -12.449 -2.247 14.586 1.00 23.54 O ATOM 624 CB GLN A 43 -10.301 -2.299 12.081 1.00 53.21 C ATOM 625 CG GLN A 43 -8.823 -2.453 12.401 1.00 33.01 C ATOM 626 CD GLN A 43 -8.434 -3.891 12.682 1.00 11.15 C ATOM 627 OE1 GLN A 43 -8.254 -4.283 13.836 1.00 63.03 O ATOM 628 NE2 GLN A 43 -8.303 -4.686 11.627 1.00 23.33 N ATOM 0 H GLN A 43 -9.264 -0.131 12.634 1.00 64.00 H new ATOM 0 HA GLN A 43 -11.948 -0.972 12.467 1.00 63.52 H new ATOM 0 HB2 GLN A 43 -10.795 -3.261 12.214 1.00 53.21 H new ATOM 0 HB3 GLN A 43 -10.410 -2.027 11.031 1.00 53.21 H new ATOM 0 HG2 GLN A 43 -8.233 -2.078 11.565 1.00 33.01 H new ATOM 0 HG3 GLN A 43 -8.576 -1.838 13.267 1.00 33.01 H new ATOM 0 HE21 GLN A 43 -8.462 -4.319 10.689 1.00 23.33 H new ATOM 0 HE22 GLN A 43 -8.044 -5.664 11.755 1.00 23.33 H new ATOM 637 N ASN A 44 -10.313 -1.869 15.184 1.00 33.01 N ATOM 638 CA ASN A 44 -10.480 -2.404 16.531 1.00 53.53 C ATOM 639 C ASN A 44 -9.796 -1.509 17.560 1.00 40.12 C ATOM 640 O ASN A 44 -8.706 -1.806 18.050 1.00 12.50 O ATOM 641 CB ASN A 44 -9.912 -3.822 16.613 1.00 12.31 C ATOM 642 CG ASN A 44 -10.670 -4.800 15.737 1.00 70.05 C ATOM 643 OD1 ASN A 44 -11.857 -4.617 15.466 1.00 31.51 O ATOM 644 ND2 ASN A 44 -9.985 -5.846 15.288 1.00 12.33 N ATOM 0 H ASN A 44 -9.373 -1.532 14.977 1.00 33.01 H new ATOM 0 HA ASN A 44 -11.547 -2.434 16.754 1.00 53.53 H new ATOM 0 HB2 ASN A 44 -8.864 -3.808 16.315 1.00 12.31 H new ATOM 0 HB3 ASN A 44 -9.945 -4.164 17.647 1.00 12.31 H new ATOM 0 HD21 ASN A 44 -10.442 -6.537 14.693 1.00 12.33 H new ATOM 0 HD22 ASN A 44 -9.002 -5.958 15.538 1.00 12.33 H new ATOM 651 N PRO A 45 -10.450 -0.387 17.896 1.00 24.15 N ATOM 652 CA PRO A 45 -9.924 0.573 18.871 1.00 3.31 C ATOM 653 C PRO A 45 -9.937 0.022 20.293 1.00 42.31 C ATOM 654 O PRO A 45 -9.409 0.644 21.214 1.00 31.21 O ATOM 655 CB PRO A 45 -10.880 1.762 18.749 1.00 14.05 C ATOM 656 CG PRO A 45 -12.152 1.175 18.242 1.00 62.44 C ATOM 657 CD PRO A 45 -11.753 0.030 17.352 1.00 63.11 C ATOM 0 HA PRO A 45 -8.882 0.824 18.674 1.00 3.31 H new ATOM 0 HB2 PRO A 45 -11.026 2.253 19.711 1.00 14.05 H new ATOM 0 HB3 PRO A 45 -10.490 2.515 18.063 1.00 14.05 H new ATOM 0 HG2 PRO A 45 -12.778 0.830 19.065 1.00 62.44 H new ATOM 0 HG3 PRO A 45 -12.731 1.915 17.690 1.00 62.44 H new ATOM 0 HD2 PRO A 45 -12.481 -0.780 17.388 1.00 63.11 H new ATOM 0 HD3 PRO A 45 -11.673 0.340 16.310 1.00 63.11 H new ATOM 665 N ASN A 46 -10.543 -1.148 20.464 1.00 61.15 N ATOM 666 CA ASN A 46 -10.624 -1.783 21.774 1.00 14.21 C ATOM 667 C ASN A 46 -9.623 -2.928 21.887 1.00 72.41 C ATOM 668 O ASN A 46 -9.278 -3.360 22.988 1.00 51.44 O ATOM 669 CB ASN A 46 -12.041 -2.302 22.025 1.00 74.41 C ATOM 670 CG ASN A 46 -12.122 -3.194 23.249 1.00 11.22 C ATOM 671 OD1 ASN A 46 -12.310 -2.715 24.368 1.00 61.32 O ATOM 672 ND2 ASN A 46 -11.980 -4.498 23.042 1.00 43.32 N ATOM 0 H ASN A 46 -10.985 -1.676 19.712 1.00 61.15 H new ATOM 0 HA ASN A 46 -10.379 -1.035 22.528 1.00 14.21 H new ATOM 0 HB2 ASN A 46 -12.718 -1.457 22.149 1.00 74.41 H new ATOM 0 HB3 ASN A 46 -12.382 -2.857 21.151 1.00 74.41 H new ATOM 0 HD21 ASN A 46 -12.025 -5.147 23.828 1.00 43.32 H new ATOM 0 HD22 ASN A 46 -11.826 -4.851 22.097 1.00 43.32 H new ATOM 679 N HIS A 47 -9.160 -3.417 20.741 1.00 45.01 N ATOM 680 CA HIS A 47 -8.197 -4.512 20.711 1.00 65.14 C ATOM 681 C HIS A 47 -6.847 -4.064 21.264 1.00 61.23 C ATOM 682 O HIS A 47 -6.602 -2.871 21.435 1.00 44.43 O ATOM 683 CB HIS A 47 -8.028 -5.032 19.283 1.00 74.13 C ATOM 684 CG HIS A 47 -8.959 -6.154 18.940 1.00 35.24 C ATOM 685 ND1 HIS A 47 -8.938 -7.042 17.919 1.00 55.42 N flip ATOM 686 CD2 HIS A 47 -10.073 -6.464 19.692 1.00 51.01 C flip ATOM 687 CE1 HIS A 47 -10.028 -7.864 18.071 1.00 31.23 C flip ATOM 688 NE2 HIS A 47 -10.696 -7.494 19.148 1.00 44.12 N flip ATOM 0 H HIS A 47 -9.436 -3.073 19.821 1.00 45.01 H new ATOM 0 HA HIS A 47 -8.579 -5.316 21.340 1.00 65.14 H new ATOM 0 HB2 HIS A 47 -8.189 -4.211 18.585 1.00 74.13 H new ATOM 0 HB3 HIS A 47 -7.000 -5.369 19.147 1.00 74.13 H new ATOM 0 HD2 HIS A 47 -10.387 -5.946 20.586 1.00 51.01 H new ATOM 0 HE1 HIS A 47 -10.295 -8.680 17.416 1.00 31.23 H new ATOM 0 HE2 HIS A 47 -11.548 -7.930 19.500 1.00 44.12 H new ATOM 696 N GLU A 48 -5.977 -5.030 21.542 1.00 43.13 N ATOM 697 CA GLU A 48 -4.653 -4.734 22.077 1.00 50.40 C ATOM 698 C GLU A 48 -3.562 -5.189 21.112 1.00 3.43 C ATOM 699 O GLU A 48 -3.628 -6.283 20.552 1.00 15.02 O ATOM 700 CB GLU A 48 -4.464 -5.413 23.435 1.00 10.31 C ATOM 701 CG GLU A 48 -3.222 -4.951 24.179 1.00 62.34 C ATOM 702 CD GLU A 48 -3.102 -5.574 25.556 1.00 5.21 C ATOM 703 OE1 GLU A 48 -3.714 -5.040 26.504 1.00 31.44 O ATOM 704 OE2 GLU A 48 -2.394 -6.595 25.685 1.00 34.21 O ATOM 0 H GLU A 48 -6.165 -6.023 21.406 1.00 43.13 H new ATOM 0 HA GLU A 48 -4.574 -3.654 22.205 1.00 50.40 H new ATOM 0 HB2 GLU A 48 -5.341 -5.220 24.053 1.00 10.31 H new ATOM 0 HB3 GLU A 48 -4.409 -6.492 23.288 1.00 10.31 H new ATOM 0 HG2 GLU A 48 -2.338 -5.201 23.593 1.00 62.34 H new ATOM 0 HG3 GLU A 48 -3.244 -3.866 24.276 1.00 62.34 H new ATOM 711 N LYS A 49 -2.557 -4.340 20.922 1.00 21.14 N ATOM 712 CA LYS A 49 -1.450 -4.653 20.027 1.00 43.23 C ATOM 713 C LYS A 49 -0.719 -5.912 20.483 1.00 15.21 C ATOM 714 O LYS A 49 -0.330 -6.029 21.646 1.00 51.11 O ATOM 715 CB LYS A 49 -0.471 -3.478 19.962 1.00 13.14 C ATOM 716 CG LYS A 49 0.161 -3.287 18.595 1.00 62.23 C ATOM 717 CD LYS A 49 1.077 -2.075 18.568 1.00 23.20 C ATOM 718 CE LYS A 49 2.304 -2.284 19.443 1.00 72.31 C ATOM 719 NZ LYS A 49 2.477 -1.181 20.428 1.00 33.34 N ATOM 0 H LYS A 49 -2.487 -3.430 21.376 1.00 21.14 H new ATOM 0 HA LYS A 49 -1.860 -4.832 19.033 1.00 43.23 H new ATOM 0 HB2 LYS A 49 -0.995 -2.564 20.242 1.00 13.14 H new ATOM 0 HB3 LYS A 49 0.317 -3.632 20.699 1.00 13.14 H new ATOM 0 HG2 LYS A 49 0.728 -4.179 18.328 1.00 62.23 H new ATOM 0 HG3 LYS A 49 -0.621 -3.170 17.845 1.00 62.23 H new ATOM 0 HD2 LYS A 49 1.389 -1.877 17.543 1.00 23.20 H new ATOM 0 HD3 LYS A 49 0.530 -1.196 18.910 1.00 23.20 H new ATOM 0 HE2 LYS A 49 2.215 -3.233 19.972 1.00 72.31 H new ATOM 0 HE3 LYS A 49 3.192 -2.352 18.814 1.00 72.31 H new ATOM 0 HZ1 LYS A 49 3.392 -1.287 20.911 1.00 33.34 H new ATOM 0 HZ2 LYS A 49 2.451 -0.267 19.933 1.00 33.34 H new ATOM 0 HZ3 LYS A 49 1.709 -1.217 21.128 1.00 33.34 H new ATOM 733 N LEU A 50 -0.536 -6.850 19.561 1.00 24.53 N ATOM 734 CA LEU A 50 0.150 -8.101 19.869 1.00 50.01 C ATOM 735 C LEU A 50 1.639 -7.997 19.554 1.00 31.25 C ATOM 736 O LEU A 50 2.327 -9.008 19.421 1.00 45.00 O ATOM 737 CB LEU A 50 -0.471 -9.254 19.078 1.00 41.31 C ATOM 738 CG LEU A 50 -1.573 -10.039 19.790 1.00 64.52 C ATOM 739 CD1 LEU A 50 -2.182 -11.072 18.854 1.00 24.11 C ATOM 740 CD2 LEU A 50 -1.026 -10.709 21.042 1.00 11.35 C ATOM 0 H LEU A 50 -0.852 -6.769 18.595 1.00 24.53 H new ATOM 0 HA LEU A 50 0.036 -8.297 20.935 1.00 50.01 H new ATOM 0 HB2 LEU A 50 -0.879 -8.853 18.150 1.00 41.31 H new ATOM 0 HB3 LEU A 50 0.323 -9.949 18.803 1.00 41.31 H new ATOM 0 HG LEU A 50 -2.356 -9.341 20.087 1.00 64.52 H new ATOM 0 HD11 LEU A 50 -2.964 -11.621 19.378 1.00 24.11 H new ATOM 0 HD12 LEU A 50 -2.610 -10.570 17.987 1.00 24.11 H new ATOM 0 HD13 LEU A 50 -1.409 -11.767 18.526 1.00 24.11 H new ATOM 0 HD21 LEU A 50 -1.824 -11.263 21.536 1.00 11.35 H new ATOM 0 HD22 LEU A 50 -0.224 -11.394 20.767 1.00 11.35 H new ATOM 0 HD23 LEU A 50 -0.637 -9.950 21.721 1.00 11.35 H new ATOM 752 N GLY A 51 2.130 -6.767 19.439 1.00 2.04 N ATOM 753 CA GLY A 51 3.535 -6.554 19.144 1.00 51.21 C ATOM 754 C GLY A 51 4.445 -7.391 20.020 1.00 63.32 C ATOM 755 O GLY A 51 4.861 -8.483 19.630 1.00 12.04 O ATOM 0 H GLY A 51 1.580 -5.914 19.545 1.00 2.04 H new ATOM 0 HA2 GLY A 51 3.723 -6.793 18.097 1.00 51.21 H new ATOM 0 HA3 GLY A 51 3.775 -5.499 19.279 1.00 51.21 H new ATOM 759 N TYR A 52 4.758 -6.880 21.205 1.00 13.41 N ATOM 760 CA TYR A 52 5.628 -7.586 22.137 1.00 24.12 C ATOM 761 C TYR A 52 4.865 -8.687 22.868 1.00 4.41 C ATOM 762 O TYR A 52 4.792 -8.698 24.097 1.00 4.35 O ATOM 763 CB TYR A 52 6.229 -6.608 23.149 1.00 75.05 C ATOM 764 CG TYR A 52 7.552 -7.064 23.720 1.00 41.12 C ATOM 765 CD1 TYR A 52 8.706 -7.052 22.946 1.00 60.23 C ATOM 766 CD2 TYR A 52 7.649 -7.507 25.033 1.00 71.20 C ATOM 767 CE1 TYR A 52 9.918 -7.468 23.463 1.00 35.41 C ATOM 768 CE2 TYR A 52 8.856 -7.924 25.559 1.00 3.21 C ATOM 769 CZ TYR A 52 9.988 -7.903 24.770 1.00 14.23 C ATOM 770 OH TYR A 52 11.192 -8.318 25.290 1.00 30.33 O ATOM 0 H TYR A 52 4.422 -5.978 21.543 1.00 13.41 H new ATOM 0 HA TYR A 52 6.433 -8.046 21.564 1.00 24.12 H new ATOM 0 HB2 TYR A 52 6.365 -5.639 22.669 1.00 75.05 H new ATOM 0 HB3 TYR A 52 5.521 -6.463 23.965 1.00 75.05 H new ATOM 0 HD1 TYR A 52 8.655 -6.712 21.922 1.00 60.23 H new ATOM 0 HD2 TYR A 52 6.765 -7.526 25.653 1.00 71.20 H new ATOM 0 HE1 TYR A 52 10.805 -7.453 22.847 1.00 35.41 H new ATOM 0 HE2 TYR A 52 8.914 -8.265 26.582 1.00 3.21 H new ATOM 0 HH TYR A 52 11.069 -8.592 26.223 1.00 30.33 H new ATOM 780 N THR A 53 4.297 -9.613 22.102 1.00 25.12 N ATOM 781 CA THR A 53 3.539 -10.718 22.675 1.00 63.34 C ATOM 782 C THR A 53 4.103 -12.062 22.226 1.00 13.04 C ATOM 783 O THR A 53 4.728 -12.163 21.170 1.00 33.31 O ATOM 784 CB THR A 53 2.052 -10.642 22.282 1.00 13.34 C ATOM 785 OG1 THR A 53 1.600 -9.284 22.337 1.00 41.15 O ATOM 786 CG2 THR A 53 1.203 -11.501 23.207 1.00 2.05 C ATOM 0 H THR A 53 4.348 -9.620 21.083 1.00 25.12 H new ATOM 0 HA THR A 53 3.626 -10.633 23.758 1.00 63.34 H new ATOM 0 HB THR A 53 1.948 -11.019 21.265 1.00 13.34 H new ATOM 0 HG1 THR A 53 0.982 -9.175 23.090 1.00 41.15 H new ATOM 0 HG21 THR A 53 0.157 -11.431 22.910 1.00 2.05 H new ATOM 0 HG22 THR A 53 1.530 -12.539 23.142 1.00 2.05 H new ATOM 0 HG23 THR A 53 1.313 -11.149 24.233 1.00 2.05 H new ATOM 794 N HIS A 54 3.877 -13.092 23.035 1.00 23.52 N ATOM 795 CA HIS A 54 4.362 -14.432 22.720 1.00 0.35 C ATOM 796 C HIS A 54 3.621 -15.009 21.518 1.00 10.02 C ATOM 797 O HIS A 54 4.104 -15.934 20.866 1.00 33.22 O ATOM 798 CB HIS A 54 4.195 -15.354 23.928 1.00 22.32 C ATOM 799 CG HIS A 54 5.484 -15.669 24.624 1.00 15.43 C ATOM 800 ND1 HIS A 54 6.385 -14.700 25.012 1.00 64.13 N ATOM 801 CD2 HIS A 54 6.019 -16.852 25.004 1.00 32.41 C ATOM 802 CE1 HIS A 54 7.420 -15.275 25.598 1.00 44.40 C ATOM 803 NE2 HIS A 54 7.222 -16.581 25.607 1.00 44.54 N ATOM 0 H HIS A 54 3.362 -13.025 23.913 1.00 23.52 H new ATOM 0 HA HIS A 54 5.421 -14.360 22.471 1.00 0.35 H new ATOM 0 HB2 HIS A 54 3.512 -14.888 24.639 1.00 22.32 H new ATOM 0 HB3 HIS A 54 3.730 -16.285 23.603 1.00 22.32 H new ATOM 0 HD2 HIS A 54 5.581 -17.829 24.860 1.00 32.41 H new ATOM 0 HE1 HIS A 54 8.282 -14.764 26.001 1.00 44.40 H new ATOM 0 HE2 HIS A 54 7.859 -17.275 25.998 1.00 44.54 H new ATOM 811 N GLU A 55 2.446 -14.457 21.232 1.00 1.40 N ATOM 812 CA GLU A 55 1.639 -14.919 20.109 1.00 12.31 C ATOM 813 C GLU A 55 2.189 -14.388 18.789 1.00 61.05 C ATOM 814 O GLU A 55 2.105 -15.053 17.756 1.00 72.15 O ATOM 815 CB GLU A 55 0.184 -14.477 20.282 1.00 20.13 C ATOM 816 CG GLU A 55 -0.502 -15.100 21.487 1.00 41.23 C ATOM 817 CD GLU A 55 -1.512 -16.162 21.098 1.00 22.12 C ATOM 818 OE1 GLU A 55 -2.304 -15.913 20.166 1.00 74.44 O ATOM 819 OE2 GLU A 55 -1.510 -17.241 21.726 1.00 31.23 O ATOM 0 H GLU A 55 2.032 -13.690 21.762 1.00 1.40 H new ATOM 0 HA GLU A 55 1.681 -16.008 20.089 1.00 12.31 H new ATOM 0 HB2 GLU A 55 0.152 -13.392 20.377 1.00 20.13 H new ATOM 0 HB3 GLU A 55 -0.375 -14.735 19.382 1.00 20.13 H new ATOM 0 HG2 GLU A 55 0.250 -15.541 22.141 1.00 41.23 H new ATOM 0 HG3 GLU A 55 -1.003 -14.319 22.059 1.00 41.23 H new ATOM 826 N CYS A 56 2.752 -13.185 18.830 1.00 64.32 N ATOM 827 CA CYS A 56 3.316 -12.563 17.638 1.00 1.00 C ATOM 828 C CYS A 56 4.841 -12.581 17.684 1.00 23.25 C ATOM 829 O CYS A 56 5.496 -11.634 17.250 1.00 22.34 O ATOM 830 CB CYS A 56 2.816 -11.123 17.504 1.00 62.20 C ATOM 831 SG CYS A 56 2.607 -10.566 15.782 1.00 35.22 S ATOM 0 H CYS A 56 2.830 -12.621 19.676 1.00 64.32 H new ATOM 0 HA CYS A 56 2.990 -13.137 16.770 1.00 1.00 H new ATOM 0 HB2 CYS A 56 1.862 -11.031 18.023 1.00 62.20 H new ATOM 0 HB3 CYS A 56 3.518 -10.458 18.007 1.00 62.20 H new ATOM 836 N GLU A 57 5.399 -13.666 18.214 1.00 52.22 N ATOM 837 CA GLU A 57 6.846 -13.807 18.317 1.00 5.42 C ATOM 838 C GLU A 57 7.519 -13.510 16.980 1.00 50.50 C ATOM 839 O GLU A 57 8.645 -13.015 16.937 1.00 60.43 O ATOM 840 CB GLU A 57 7.212 -15.218 18.782 1.00 50.10 C ATOM 841 CG GLU A 57 8.686 -15.388 19.110 1.00 13.04 C ATOM 842 CD GLU A 57 9.037 -14.881 20.496 1.00 50.34 C ATOM 843 OE1 GLU A 57 8.474 -15.404 21.480 1.00 45.10 O ATOM 844 OE2 GLU A 57 9.875 -13.960 20.595 1.00 63.23 O ATOM 0 H GLU A 57 4.871 -14.459 18.578 1.00 52.22 H new ATOM 0 HA GLU A 57 7.203 -13.086 19.052 1.00 5.42 H new ATOM 0 HB2 GLU A 57 6.621 -15.465 19.664 1.00 50.10 H new ATOM 0 HB3 GLU A 57 6.937 -15.930 18.004 1.00 50.10 H new ATOM 0 HG2 GLU A 57 8.952 -16.442 19.035 1.00 13.04 H new ATOM 0 HG3 GLU A 57 9.283 -14.855 18.370 1.00 13.04 H new ATOM 851 N GLU A 58 6.820 -13.815 15.892 1.00 75.44 N ATOM 852 CA GLU A 58 7.350 -13.583 14.553 1.00 14.53 C ATOM 853 C GLU A 58 7.619 -12.098 14.325 1.00 14.24 C ATOM 854 O GLU A 58 8.621 -11.724 13.718 1.00 63.03 O ATOM 855 CB GLU A 58 6.374 -14.103 13.496 1.00 34.43 C ATOM 856 CG GLU A 58 6.357 -15.618 13.377 1.00 72.01 C ATOM 857 CD GLU A 58 4.952 -16.188 13.376 1.00 15.35 C ATOM 858 OE1 GLU A 58 4.136 -15.754 12.536 1.00 44.44 O ATOM 859 OE2 GLU A 58 4.667 -17.067 14.216 1.00 12.33 O ATOM 0 H GLU A 58 5.885 -14.223 15.911 1.00 75.44 H new ATOM 0 HA GLU A 58 8.292 -14.124 14.464 1.00 14.53 H new ATOM 0 HB2 GLU A 58 5.370 -13.755 13.738 1.00 34.43 H new ATOM 0 HB3 GLU A 58 6.636 -13.674 12.529 1.00 34.43 H new ATOM 0 HG2 GLU A 58 6.865 -15.912 12.459 1.00 72.01 H new ATOM 0 HG3 GLU A 58 6.920 -16.050 14.205 1.00 72.01 H new ATOM 866 N ALA A 59 6.715 -11.257 14.817 1.00 11.52 N ATOM 867 CA ALA A 59 6.855 -9.813 14.669 1.00 75.20 C ATOM 868 C ALA A 59 8.076 -9.300 15.423 1.00 3.52 C ATOM 869 O ALA A 59 8.729 -8.348 14.992 1.00 73.30 O ATOM 870 CB ALA A 59 5.597 -9.109 15.156 1.00 52.45 C ATOM 0 H ALA A 59 5.878 -11.550 15.321 1.00 11.52 H new ATOM 0 HA ALA A 59 6.995 -9.593 13.611 1.00 75.20 H new ATOM 0 HB1 ALA A 59 5.715 -8.032 15.040 1.00 52.45 H new ATOM 0 HB2 ALA A 59 4.742 -9.446 14.570 1.00 52.45 H new ATOM 0 HB3 ALA A 59 5.432 -9.345 16.207 1.00 52.45 H new ATOM 876 N ILE A 60 8.380 -9.934 16.551 1.00 52.15 N ATOM 877 CA ILE A 60 9.524 -9.541 17.364 1.00 54.52 C ATOM 878 C ILE A 60 10.797 -9.477 16.527 1.00 10.32 C ATOM 879 O ILE A 60 11.597 -8.551 16.663 1.00 52.40 O ATOM 880 CB ILE A 60 9.742 -10.514 18.537 1.00 72.21 C ATOM 881 CG1 ILE A 60 8.465 -10.636 19.372 1.00 42.44 C ATOM 882 CG2 ILE A 60 10.904 -10.050 19.402 1.00 43.35 C ATOM 883 CD1 ILE A 60 7.974 -9.314 19.920 1.00 22.45 C ATOM 0 H ILE A 60 7.850 -10.722 16.922 1.00 52.15 H new ATOM 0 HA ILE A 60 9.303 -8.550 17.761 1.00 54.52 H new ATOM 0 HB ILE A 60 9.985 -11.497 18.133 1.00 72.21 H new ATOM 0 HG12 ILE A 60 7.681 -11.080 18.759 1.00 42.44 H new ATOM 0 HG13 ILE A 60 8.647 -11.319 20.202 1.00 42.44 H new ATOM 0 HG21 ILE A 60 11.045 -10.748 20.227 1.00 43.35 H new ATOM 0 HG22 ILE A 60 11.812 -10.010 18.801 1.00 43.35 H new ATOM 0 HG23 ILE A 60 10.688 -9.058 19.799 1.00 43.35 H new ATOM 0 HD11 ILE A 60 7.066 -9.476 20.501 1.00 22.45 H new ATOM 0 HD12 ILE A 60 8.741 -8.878 20.559 1.00 22.45 H new ATOM 0 HD13 ILE A 60 7.760 -8.635 19.095 1.00 22.45 H new ATOM 895 N LYS A 61 10.979 -10.467 15.660 1.00 55.43 N ATOM 896 CA LYS A 61 12.153 -10.523 14.797 1.00 32.03 C ATOM 897 C LYS A 61 11.949 -9.677 13.544 1.00 32.43 C ATOM 898 O LYS A 61 12.910 -9.201 12.942 1.00 22.34 O ATOM 899 CB LYS A 61 12.454 -11.971 14.405 1.00 74.34 C ATOM 900 CG LYS A 61 11.369 -12.608 13.553 1.00 20.42 C ATOM 901 CD LYS A 61 11.879 -13.847 12.835 1.00 1.42 C ATOM 902 CE LYS A 61 12.221 -14.958 13.816 1.00 64.04 C ATOM 903 NZ LYS A 61 11.410 -16.182 13.571 1.00 32.54 N ATOM 0 H LYS A 61 10.328 -11.242 15.536 1.00 55.43 H new ATOM 0 HA LYS A 61 13.000 -10.119 15.351 1.00 32.03 H new ATOM 0 HB2 LYS A 61 13.398 -12.003 13.860 1.00 74.34 H new ATOM 0 HB3 LYS A 61 12.588 -12.563 15.310 1.00 74.34 H new ATOM 0 HG2 LYS A 61 10.520 -12.875 14.183 1.00 20.42 H new ATOM 0 HG3 LYS A 61 11.008 -11.885 12.821 1.00 20.42 H new ATOM 0 HD2 LYS A 61 11.123 -14.199 12.133 1.00 1.42 H new ATOM 0 HD3 LYS A 61 12.763 -13.592 12.250 1.00 1.42 H new ATOM 0 HE2 LYS A 61 13.280 -15.202 13.734 1.00 64.04 H new ATOM 0 HE3 LYS A 61 12.052 -14.608 14.834 1.00 64.04 H new ATOM 0 HZ1 LYS A 61 11.672 -16.916 14.260 1.00 32.54 H new ATOM 0 HZ2 LYS A 61 10.400 -15.956 13.674 1.00 32.54 H new ATOM 0 HZ3 LYS A 61 11.590 -16.531 12.608 1.00 32.54 H new ATOM 917 N ASN A 62 10.690 -9.494 13.158 1.00 4.11 N ATOM 918 CA ASN A 62 10.361 -8.704 11.977 1.00 33.40 C ATOM 919 C ASN A 62 10.652 -7.226 12.212 1.00 5.54 C ATOM 920 O ASN A 62 10.891 -6.472 11.269 1.00 14.34 O ATOM 921 CB ASN A 62 8.888 -8.893 11.607 1.00 41.31 C ATOM 922 CG ASN A 62 8.664 -8.891 10.107 1.00 22.50 C ATOM 923 OD1 ASN A 62 9.363 -8.202 9.364 1.00 11.55 O ATOM 924 ND2 ASN A 62 7.685 -9.667 9.654 1.00 5.45 N ATOM 0 H ASN A 62 9.882 -9.882 13.645 1.00 4.11 H new ATOM 0 HA ASN A 62 10.984 -9.051 11.153 1.00 33.40 H new ATOM 0 HB2 ASN A 62 8.529 -9.834 12.024 1.00 41.31 H new ATOM 0 HB3 ASN A 62 8.297 -8.097 12.061 1.00 41.31 H new ATOM 0 HD21 ASN A 62 7.488 -9.708 8.654 1.00 5.45 H new ATOM 0 HD22 ASN A 62 7.131 -10.222 10.306 1.00 5.45 H new ATOM 931 N ALA A 63 10.632 -6.818 13.477 1.00 25.13 N ATOM 932 CA ALA A 63 10.897 -5.431 13.837 1.00 4.32 C ATOM 933 C ALA A 63 12.362 -5.230 14.209 1.00 25.34 C ATOM 934 O ALA A 63 13.077 -6.175 14.546 1.00 2.52 O ATOM 935 CB ALA A 63 9.996 -5.002 14.985 1.00 13.13 C ATOM 0 H ALA A 63 10.435 -7.429 14.270 1.00 25.13 H new ATOM 0 HA ALA A 63 10.681 -4.809 12.968 1.00 4.32 H new ATOM 0 HB1 ALA A 63 10.205 -3.964 15.243 1.00 13.13 H new ATOM 0 HB2 ALA A 63 8.953 -5.098 14.684 1.00 13.13 H new ATOM 0 HB3 ALA A 63 10.184 -5.636 15.851 1.00 13.13 H new