USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 406 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 6 CYS SG : rot -137:sc= 0.0799 USER MOD Set 1.2: A 9 CYS SG : rot 148:sc= 0.603 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -3.38! C(o=-2.7!,f=-5.2!) USER MOD Set 1.4: A 25 CYS SG : rot 54:sc= 0.0133 USER MOD Set 1.5: A 30 HIS : no HE2:sc= 0.0117 K(o=-2.7,f=-3.2) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.13! K(o=-2.1!,f=-1.6) USER MOD Single : A 17 SER OG : rot 180:sc= -1.42! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 100:sc= 0.883 USER MOD Single : A 26 SER OG : rot 76:sc= 0.296 USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= -1.23 (180deg=-2.03) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0987 K(o=-0.099,f=-2.1!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0862 X(o=-0.086,f=-0.26) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -128:sc= -5.81! (180deg=-8.55!) USER MOD Single : A 45 GLN : amide:sc= -3.78 K(o=-3.8,f=-16!) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 91:sc= 0.829 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -6.416 10.823 -11.816 1.00 0.00 N ATOM 35 CA LYS A 3 -6.783 9.915 -10.687 1.00 0.00 C ATOM 36 C LYS A 3 -5.581 9.039 -10.292 1.00 0.00 C ATOM 37 O LYS A 3 -4.723 8.761 -11.108 1.00 0.00 O ATOM 38 CB LYS A 3 -7.915 9.044 -11.231 1.00 0.00 C ATOM 39 CG LYS A 3 -9.190 9.879 -11.368 1.00 0.00 C ATOM 40 CD LYS A 3 -10.410 9.001 -11.070 1.00 0.00 C ATOM 41 CE LYS A 3 -11.038 8.526 -12.384 1.00 0.00 C ATOM 42 NZ LYS A 3 -12.226 7.725 -11.976 1.00 0.00 N ATOM 0 HA LYS A 3 -7.081 10.469 -9.797 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.635 8.630 -12.199 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.091 8.201 -10.563 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.160 10.724 -10.680 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.262 10.290 -12.375 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.114 8.143 -10.466 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.141 9.563 -10.489 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.327 9.370 -13.011 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.336 7.925 -12.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.710 7.365 -12.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.919 6.925 -11.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.880 8.325 -11.433 1.00 0.00 H new ATOM 56 N PHE A 4 -5.516 8.596 -9.053 1.00 0.00 N ATOM 57 CA PHE A 4 -4.372 7.733 -8.624 1.00 0.00 C ATOM 58 C PHE A 4 -4.885 6.323 -8.295 1.00 0.00 C ATOM 59 O PHE A 4 -6.037 6.152 -7.953 1.00 0.00 O ATOM 60 CB PHE A 4 -3.804 8.412 -7.372 1.00 0.00 C ATOM 61 CG PHE A 4 -2.632 7.615 -6.846 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.532 7.360 -7.672 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.651 7.129 -5.533 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.448 6.618 -7.185 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.568 6.388 -5.046 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.466 6.133 -5.872 1.00 0.00 C ATOM 0 H PHE A 4 -6.204 8.796 -8.327 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.613 7.627 -9.399 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.488 9.428 -7.609 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.576 8.489 -6.607 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.518 7.735 -8.685 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.501 7.326 -4.896 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.401 6.420 -7.822 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.582 6.013 -4.033 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.370 5.562 -5.496 1.00 0.00 H new ATOM 76 N TYR A 5 -4.048 5.309 -8.397 1.00 0.00 N ATOM 77 CA TYR A 5 -4.514 3.924 -8.088 1.00 0.00 C ATOM 78 C TYR A 5 -3.594 3.265 -7.048 1.00 0.00 C ATOM 79 O TYR A 5 -2.384 3.321 -7.164 1.00 0.00 O ATOM 80 CB TYR A 5 -4.440 3.176 -9.420 1.00 0.00 C ATOM 81 CG TYR A 5 -4.978 1.776 -9.245 1.00 0.00 C ATOM 82 CD1 TYR A 5 -6.340 1.520 -9.447 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.118 0.734 -8.879 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.840 0.222 -9.284 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.617 -0.564 -8.715 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.979 -0.819 -8.918 1.00 0.00 C ATOM 87 OH TYR A 5 -6.472 -2.098 -8.757 1.00 0.00 O ATOM 0 H TYR A 5 -3.071 5.386 -8.679 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.520 3.914 -7.667 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.016 3.706 -10.179 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.409 3.139 -9.771 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.005 2.323 -9.728 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.068 0.932 -8.723 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.890 0.024 -9.441 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.953 -1.367 -8.432 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.742 -2.700 -8.503 1.00 0.00 H new ATOM 97 N CYS A 6 -4.155 2.631 -6.037 1.00 0.00 N ATOM 98 CA CYS A 6 -3.298 1.964 -5.005 1.00 0.00 C ATOM 99 C CYS A 6 -3.411 0.436 -5.128 1.00 0.00 C ATOM 100 O CYS A 6 -4.341 -0.159 -4.615 1.00 0.00 O ATOM 101 CB CYS A 6 -3.840 2.425 -3.646 1.00 0.00 C ATOM 102 SG CYS A 6 -2.744 1.834 -2.330 1.00 0.00 S ATOM 0 H CYS A 6 -5.160 2.549 -5.886 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.247 2.225 -5.128 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.906 3.513 -3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.849 2.040 -3.495 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.457 1.379 -1.343 1.00 0.00 H new ATOM 107 N ASP A 7 -2.473 -0.211 -5.798 1.00 0.00 N ATOM 108 CA ASP A 7 -2.553 -1.716 -5.931 1.00 0.00 C ATOM 109 C ASP A 7 -2.672 -2.370 -4.539 1.00 0.00 C ATOM 110 O ASP A 7 -3.378 -3.348 -4.374 1.00 0.00 O ATOM 111 CB ASP A 7 -1.263 -2.175 -6.635 1.00 0.00 C ATOM 112 CG ASP A 7 -0.041 -1.745 -5.819 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.395 -2.523 -4.987 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.437 -0.644 -6.041 1.00 0.00 O ATOM 0 H ASP A 7 -1.670 0.226 -6.251 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.431 -2.010 -6.506 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.269 -3.259 -6.753 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.212 -1.746 -7.636 1.00 0.00 H new ATOM 119 N TYR A 8 -2.004 -1.832 -3.535 1.00 0.00 N ATOM 120 CA TYR A 8 -2.118 -2.438 -2.158 1.00 0.00 C ATOM 121 C TYR A 8 -3.584 -2.411 -1.685 1.00 0.00 C ATOM 122 O TYR A 8 -4.018 -3.288 -0.964 1.00 0.00 O ATOM 123 CB TYR A 8 -1.255 -1.577 -1.221 1.00 0.00 C ATOM 124 CG TYR A 8 0.200 -1.708 -1.603 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.920 -2.847 -1.228 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.831 -0.688 -2.326 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.270 -2.969 -1.576 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.182 -0.809 -2.674 1.00 0.00 C ATOM 129 CZ TYR A 8 2.902 -1.950 -2.299 1.00 0.00 C ATOM 130 OH TYR A 8 4.233 -2.069 -2.641 1.00 0.00 O ATOM 0 H TYR A 8 -1.396 -1.016 -3.606 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.784 -3.476 -2.162 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.564 -0.534 -1.283 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.399 -1.891 -0.187 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.434 -3.633 -0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.276 0.192 -2.615 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.825 -3.849 -1.287 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.669 -0.022 -3.232 1.00 0.00 H new ATOM 0 HH TYR A 8 4.514 -1.275 -3.142 1.00 0.00 H new ATOM 140 N CYS A 9 -4.355 -1.412 -2.082 1.00 0.00 N ATOM 141 CA CYS A 9 -5.790 -1.349 -1.640 1.00 0.00 C ATOM 142 C CYS A 9 -6.752 -1.928 -2.703 1.00 0.00 C ATOM 143 O CYS A 9 -7.947 -1.971 -2.479 1.00 0.00 O ATOM 144 CB CYS A 9 -6.086 0.141 -1.429 1.00 0.00 C ATOM 145 SG CYS A 9 -5.394 0.678 0.150 1.00 0.00 S ATOM 0 H CYS A 9 -4.053 -0.648 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.939 -1.942 -0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.658 0.726 -2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.162 0.314 -1.444 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.030 1.923 0.063 1.00 0.00 H new ATOM 150 N ASP A 10 -6.270 -2.369 -3.858 1.00 0.00 N ATOM 151 CA ASP A 10 -7.195 -2.925 -4.902 1.00 0.00 C ATOM 152 C ASP A 10 -8.332 -1.927 -5.199 1.00 0.00 C ATOM 153 O ASP A 10 -9.469 -2.317 -5.389 1.00 0.00 O ATOM 154 CB ASP A 10 -7.756 -4.219 -4.305 1.00 0.00 C ATOM 155 CG ASP A 10 -6.805 -5.377 -4.611 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.149 -6.193 -5.450 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.750 -5.428 -4.002 1.00 0.00 O ATOM 0 H ASP A 10 -5.283 -2.365 -4.114 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.680 -3.107 -5.845 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.880 -4.111 -3.227 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.743 -4.425 -4.720 1.00 0.00 H new ATOM 162 N THR A 11 -8.032 -0.644 -5.240 1.00 0.00 N ATOM 163 CA THR A 11 -9.094 0.369 -5.523 1.00 0.00 C ATOM 164 C THR A 11 -8.509 1.539 -6.327 1.00 0.00 C ATOM 165 O THR A 11 -7.318 1.587 -6.574 1.00 0.00 O ATOM 166 CB THR A 11 -9.581 0.839 -4.145 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.605 1.809 -4.316 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.421 1.458 -3.358 1.00 0.00 C ATOM 0 H THR A 11 -7.099 -0.261 -5.089 1.00 0.00 H new ATOM 0 HA THR A 11 -9.910 -0.043 -6.117 1.00 0.00 H new ATOM 0 HB THR A 11 -9.969 -0.017 -3.592 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.920 2.110 -3.438 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.778 1.788 -2.382 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.635 0.715 -3.224 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.024 2.312 -3.907 1.00 0.00 H new ATOM 176 N TYR A 12 -9.332 2.476 -6.742 1.00 0.00 N ATOM 177 CA TYR A 12 -8.807 3.627 -7.534 1.00 0.00 C ATOM 178 C TYR A 12 -9.136 4.955 -6.828 1.00 0.00 C ATOM 179 O TYR A 12 -10.288 5.258 -6.580 1.00 0.00 O ATOM 180 CB TYR A 12 -9.532 3.531 -8.875 1.00 0.00 C ATOM 181 CG TYR A 12 -8.698 4.141 -9.990 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.624 3.488 -11.226 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.008 5.349 -9.798 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.864 4.035 -12.266 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.248 5.894 -10.839 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.177 5.238 -12.074 1.00 0.00 C ATOM 187 OH TYR A 12 -6.428 5.778 -13.099 1.00 0.00 O ATOM 0 H TYR A 12 -10.337 2.490 -6.566 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.724 3.597 -7.650 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.744 2.487 -9.104 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.492 4.044 -8.811 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.155 2.560 -11.377 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.064 5.857 -8.847 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.808 3.528 -13.218 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.716 6.822 -10.690 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.017 6.615 -12.798 1.00 0.00 H new ATOM 197 N LEU A 13 -8.137 5.759 -6.515 1.00 0.00 N ATOM 198 CA LEU A 13 -8.419 7.075 -5.838 1.00 0.00 C ATOM 199 C LEU A 13 -8.956 8.079 -6.871 1.00 0.00 C ATOM 200 O LEU A 13 -8.938 7.815 -8.059 1.00 0.00 O ATOM 201 CB LEU A 13 -7.085 7.571 -5.254 1.00 0.00 C ATOM 202 CG LEU A 13 -6.739 6.761 -4.002 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.817 5.600 -4.384 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.028 7.663 -2.989 1.00 0.00 C ATOM 0 H LEU A 13 -7.152 5.564 -6.696 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.166 6.967 -5.052 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.292 7.470 -5.995 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.156 8.630 -5.006 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.655 6.369 -3.560 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.570 5.023 -3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.322 4.957 -5.105 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.902 5.993 -4.827 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.782 7.086 -2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.112 8.056 -3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.683 8.490 -2.716 1.00 0.00 H new ATOM 216 N THR A 14 -9.440 9.224 -6.434 1.00 0.00 N ATOM 217 CA THR A 14 -9.981 10.227 -7.416 1.00 0.00 C ATOM 218 C THR A 14 -8.961 11.350 -7.710 1.00 0.00 C ATOM 219 O THR A 14 -8.965 11.909 -8.791 1.00 0.00 O ATOM 220 CB THR A 14 -11.270 10.792 -6.787 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.918 11.633 -7.731 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.959 11.603 -5.520 1.00 0.00 C ATOM 0 H THR A 14 -9.484 9.504 -5.454 1.00 0.00 H new ATOM 0 HA THR A 14 -10.184 9.756 -8.378 1.00 0.00 H new ATOM 0 HB THR A 14 -11.915 9.957 -6.513 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.740 11.994 -7.337 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.887 11.989 -5.098 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.467 10.961 -4.789 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.302 12.435 -5.773 1.00 0.00 H new ATOM 230 N HIS A 15 -8.094 11.693 -6.776 1.00 0.00 N ATOM 231 CA HIS A 15 -7.102 12.781 -7.048 1.00 0.00 C ATOM 232 C HIS A 15 -5.684 12.200 -7.145 1.00 0.00 C ATOM 233 O HIS A 15 -5.357 11.243 -6.469 1.00 0.00 O ATOM 234 CB HIS A 15 -7.208 13.736 -5.856 1.00 0.00 C ATOM 235 CG HIS A 15 -8.593 14.320 -5.797 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.234 14.821 -6.920 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.473 14.489 -4.756 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.444 15.264 -6.532 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.641 15.086 -5.223 1.00 0.00 N ATOM 0 H HIS A 15 -8.034 11.269 -5.850 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.304 13.287 -7.992 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.987 13.204 -4.931 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.470 14.533 -5.949 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.287 14.202 -3.731 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.168 15.709 -7.198 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.469 15.334 -4.682 1.00 0.00 H new ATOM 247 N ASP A 16 -4.838 12.768 -7.980 1.00 0.00 N ATOM 248 CA ASP A 16 -3.448 12.245 -8.112 1.00 0.00 C ATOM 249 C ASP A 16 -2.440 13.381 -7.873 1.00 0.00 C ATOM 250 O ASP A 16 -2.098 14.111 -8.786 1.00 0.00 O ATOM 251 CB ASP A 16 -3.356 11.734 -9.550 1.00 0.00 C ATOM 252 CG ASP A 16 -1.967 11.142 -9.799 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.803 9.954 -9.575 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.092 11.886 -10.209 1.00 0.00 O ATOM 0 H ASP A 16 -5.056 13.570 -8.572 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.223 11.461 -7.389 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.121 10.978 -9.727 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.545 12.549 -10.249 1.00 0.00 H new ATOM 259 N SER A 17 -1.964 13.541 -6.655 1.00 0.00 N ATOM 260 CA SER A 17 -0.987 14.638 -6.370 1.00 0.00 C ATOM 261 C SER A 17 -0.008 14.206 -5.264 1.00 0.00 C ATOM 262 O SER A 17 -0.143 13.130 -4.716 1.00 0.00 O ATOM 263 CB SER A 17 -1.845 15.818 -5.905 1.00 0.00 C ATOM 264 OG SER A 17 -1.505 16.971 -6.664 1.00 0.00 O ATOM 0 H SER A 17 -2.211 12.961 -5.853 1.00 0.00 H new ATOM 0 HA SER A 17 -0.383 14.893 -7.241 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.903 15.585 -6.029 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.682 16.006 -4.844 1.00 0.00 H new ATOM 0 HG SER A 17 -2.053 17.729 -6.371 1.00 0.00 H new ATOM 270 N PRO A 18 0.949 15.057 -4.963 1.00 0.00 N ATOM 271 CA PRO A 18 1.940 14.727 -3.906 1.00 0.00 C ATOM 272 C PRO A 18 1.280 14.734 -2.513 1.00 0.00 C ATOM 273 O PRO A 18 1.669 13.976 -1.645 1.00 0.00 O ATOM 274 CB PRO A 18 2.986 15.832 -4.030 1.00 0.00 C ATOM 275 CG PRO A 18 2.266 16.976 -4.665 1.00 0.00 C ATOM 276 CD PRO A 18 1.203 16.382 -5.553 1.00 0.00 C ATOM 0 HA PRO A 18 2.369 13.732 -4.022 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.385 16.109 -3.054 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.830 15.510 -4.639 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.821 17.621 -3.907 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.954 17.592 -5.244 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.302 16.995 -5.562 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.544 16.301 -6.585 1.00 0.00 H new ATOM 284 N SER A 19 0.281 15.570 -2.288 1.00 0.00 N ATOM 285 CA SER A 19 -0.384 15.585 -0.940 1.00 0.00 C ATOM 286 C SER A 19 -1.493 14.519 -0.889 1.00 0.00 C ATOM 287 O SER A 19 -1.662 13.852 0.113 1.00 0.00 O ATOM 288 CB SER A 19 -0.981 16.988 -0.764 1.00 0.00 C ATOM 289 OG SER A 19 -1.063 17.294 0.621 1.00 0.00 O ATOM 0 H SER A 19 -0.095 16.230 -2.969 1.00 0.00 H new ATOM 0 HA SER A 19 0.325 15.360 -0.144 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.362 17.726 -1.275 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.971 17.034 -1.217 1.00 0.00 H new ATOM 0 HG SER A 19 -1.442 18.190 0.736 1.00 0.00 H new ATOM 295 N VAL A 20 -2.246 14.347 -1.961 1.00 0.00 N ATOM 296 CA VAL A 20 -3.337 13.305 -1.941 1.00 0.00 C ATOM 297 C VAL A 20 -2.714 11.909 -1.770 1.00 0.00 C ATOM 298 O VAL A 20 -3.163 11.128 -0.951 1.00 0.00 O ATOM 299 CB VAL A 20 -4.074 13.404 -3.292 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.195 12.357 -3.359 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.674 14.808 -3.444 1.00 0.00 C ATOM 0 H VAL A 20 -2.156 14.871 -2.831 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.028 13.467 -1.114 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.366 13.218 -4.099 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.709 12.435 -4.317 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.768 11.359 -3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.905 12.532 -2.551 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.195 14.880 -4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.377 14.993 -2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.876 15.550 -3.410 1.00 0.00 H new ATOM 311 N ARG A 21 -1.683 11.583 -2.530 1.00 0.00 N ATOM 312 CA ARG A 21 -1.051 10.219 -2.382 1.00 0.00 C ATOM 313 C ARG A 21 -0.568 10.028 -0.936 1.00 0.00 C ATOM 314 O ARG A 21 -0.904 9.049 -0.296 1.00 0.00 O ATOM 315 CB ARG A 21 0.144 10.170 -3.349 1.00 0.00 C ATOM 316 CG ARG A 21 -0.360 10.170 -4.793 1.00 0.00 C ATOM 317 CD ARG A 21 0.799 10.498 -5.738 1.00 0.00 C ATOM 318 NE ARG A 21 0.558 9.673 -6.954 1.00 0.00 N ATOM 319 CZ ARG A 21 1.497 8.888 -7.406 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.088 8.047 -6.600 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.847 8.942 -8.661 1.00 0.00 N ATOM 0 H ARG A 21 -1.259 12.188 -3.233 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.765 9.427 -2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.795 11.028 -3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.739 9.276 -3.162 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.782 9.196 -5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.158 10.903 -4.911 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.820 11.560 -5.981 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.759 10.256 -5.282 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.341 9.722 -7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.815 8.004 -5.618 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.822 7.433 -6.953 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.386 9.599 -9.291 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.581 8.328 -9.013 1.00 0.00 H new ATOM 335 N LYS A 22 0.200 10.962 -0.405 1.00 0.00 N ATOM 336 CA LYS A 22 0.669 10.810 1.019 1.00 0.00 C ATOM 337 C LYS A 22 -0.555 10.800 1.944 1.00 0.00 C ATOM 338 O LYS A 22 -0.630 10.010 2.866 1.00 0.00 O ATOM 339 CB LYS A 22 1.569 12.015 1.333 1.00 0.00 C ATOM 340 CG LYS A 22 2.686 11.583 2.287 1.00 0.00 C ATOM 341 CD LYS A 22 3.790 12.643 2.294 1.00 0.00 C ATOM 342 CE LYS A 22 5.100 12.013 2.772 1.00 0.00 C ATOM 343 NZ LYS A 22 6.154 12.615 1.906 1.00 0.00 N ATOM 0 H LYS A 22 0.516 11.805 -0.884 1.00 0.00 H new ATOM 0 HA LYS A 22 1.222 9.882 1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.996 12.413 0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.981 12.814 1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.288 11.450 3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.093 10.621 1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.917 13.057 1.294 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.511 13.469 2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.282 12.230 3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.077 10.928 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.083 12.232 2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.958 12.386 0.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.157 13.648 2.029 1.00 0.00 H new ATOM 357 N THR A 23 -1.539 11.652 1.691 1.00 0.00 N ATOM 358 CA THR A 23 -2.776 11.644 2.558 1.00 0.00 C ATOM 359 C THR A 23 -3.367 10.224 2.553 1.00 0.00 C ATOM 360 O THR A 23 -3.735 9.697 3.586 1.00 0.00 O ATOM 361 CB THR A 23 -3.765 12.645 1.929 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.188 13.943 1.939 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.069 12.665 2.729 1.00 0.00 C ATOM 0 H THR A 23 -1.539 12.339 0.937 1.00 0.00 H new ATOM 0 HA THR A 23 -2.559 11.925 3.589 1.00 0.00 H new ATOM 0 HB THR A 23 -3.979 12.342 0.904 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.818 14.143 1.054 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.762 13.375 2.278 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.514 11.670 2.724 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.861 12.964 3.756 1.00 0.00 H new ATOM 371 N HIS A 24 -3.423 9.587 1.397 1.00 0.00 N ATOM 372 CA HIS A 24 -3.951 8.180 1.348 1.00 0.00 C ATOM 373 C HIS A 24 -3.048 7.267 2.202 1.00 0.00 C ATOM 374 O HIS A 24 -3.522 6.340 2.831 1.00 0.00 O ATOM 375 CB HIS A 24 -3.905 7.743 -0.132 1.00 0.00 C ATOM 376 CG HIS A 24 -4.343 6.306 -0.250 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.673 5.936 -0.368 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.630 5.136 -0.225 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.714 4.589 -0.403 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.492 4.053 -0.317 1.00 0.00 N ATOM 0 H HIS A 24 -3.130 9.975 0.500 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.966 8.116 1.739 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.555 8.382 -0.730 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.895 7.859 -0.524 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.473 6.566 -0.419 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.555 5.067 -0.145 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.623 4.013 -0.490 1.00 0.00 H new ATOM 388 N CYS A 25 -1.749 7.515 2.227 1.00 0.00 N ATOM 389 CA CYS A 25 -0.836 6.651 3.039 1.00 0.00 C ATOM 390 C CYS A 25 -0.516 7.317 4.387 1.00 0.00 C ATOM 391 O CYS A 25 0.622 7.326 4.818 1.00 0.00 O ATOM 392 CB CYS A 25 0.437 6.521 2.200 1.00 0.00 C ATOM 393 SG CYS A 25 1.337 5.030 2.692 1.00 0.00 S ATOM 0 H CYS A 25 -1.292 8.274 1.722 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.285 5.684 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.184 6.472 1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.067 7.400 2.337 1.00 0.00 H new ATOM 0 HG CYS A 25 0.541 4.004 2.634 1.00 0.00 H new ATOM 399 N SER A 26 -1.504 7.868 5.062 1.00 0.00 N ATOM 400 CA SER A 26 -1.239 8.518 6.379 1.00 0.00 C ATOM 401 C SER A 26 -1.995 7.772 7.487 1.00 0.00 C ATOM 402 O SER A 26 -2.540 8.384 8.388 1.00 0.00 O ATOM 403 CB SER A 26 -1.766 9.944 6.232 1.00 0.00 C ATOM 404 OG SER A 26 -0.706 10.796 5.818 1.00 0.00 O ATOM 0 H SER A 26 -2.476 7.892 4.754 1.00 0.00 H new ATOM 0 HA SER A 26 -0.182 8.505 6.646 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.576 9.971 5.503 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.178 10.291 7.179 1.00 0.00 H new ATOM 0 HG SER A 26 -0.529 10.658 4.864 1.00 0.00 H new ATOM 410 N GLY A 27 -2.041 6.454 7.431 1.00 0.00 N ATOM 411 CA GLY A 27 -2.770 5.688 8.481 1.00 0.00 C ATOM 412 C GLY A 27 -1.860 4.595 9.053 1.00 0.00 C ATOM 413 O GLY A 27 -0.866 4.234 8.452 1.00 0.00 O ATOM 0 H GLY A 27 -1.605 5.887 6.704 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.091 6.360 9.277 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.670 5.241 8.059 1.00 0.00 H new ATOM 417 N ARG A 28 -2.205 4.043 10.199 1.00 0.00 N ATOM 418 CA ARG A 28 -1.361 2.947 10.785 1.00 0.00 C ATOM 419 C ARG A 28 -1.824 1.562 10.273 1.00 0.00 C ATOM 420 O ARG A 28 -1.131 0.580 10.459 1.00 0.00 O ATOM 421 CB ARG A 28 -1.541 3.042 12.308 1.00 0.00 C ATOM 422 CG ARG A 28 -0.541 2.113 13.008 1.00 0.00 C ATOM 423 CD ARG A 28 -1.238 1.374 14.155 1.00 0.00 C ATOM 424 NE ARG A 28 -1.479 2.415 15.193 1.00 0.00 N ATOM 425 CZ ARG A 28 -1.017 2.249 16.402 1.00 0.00 C ATOM 426 NH1 ARG A 28 -1.197 1.113 17.019 1.00 0.00 N ATOM 427 NH2 ARG A 28 -0.377 3.219 16.994 1.00 0.00 N ATOM 0 H ARG A 28 -3.025 4.301 10.747 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.316 3.058 10.496 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.389 4.070 12.638 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.560 2.767 12.581 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.135 1.396 12.294 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.299 2.691 13.392 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.173 0.923 13.823 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.615 0.568 14.542 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.005 3.257 14.959 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.699 0.355 16.556 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.836 0.983 17.964 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.238 4.107 16.512 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.016 3.090 17.939 1.00 0.00 H new ATOM 441 N LYS A 29 -2.976 1.465 9.625 1.00 0.00 N ATOM 442 CA LYS A 29 -3.435 0.127 9.115 1.00 0.00 C ATOM 443 C LYS A 29 -2.939 -0.118 7.676 1.00 0.00 C ATOM 444 O LYS A 29 -2.791 -1.256 7.270 1.00 0.00 O ATOM 445 CB LYS A 29 -4.970 0.158 9.149 1.00 0.00 C ATOM 446 CG LYS A 29 -5.502 -1.211 9.581 1.00 0.00 C ATOM 447 CD LYS A 29 -5.782 -1.203 11.086 1.00 0.00 C ATOM 448 CE LYS A 29 -7.261 -0.892 11.331 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.453 0.495 10.824 1.00 0.00 N ATOM 0 H LYS A 29 -3.605 2.244 9.432 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.035 -0.680 9.729 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.313 0.927 9.841 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.360 0.417 8.165 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.414 -1.447 9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.775 -1.987 9.340 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.527 -2.170 11.519 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.157 -0.458 11.579 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.905 -1.597 10.805 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.509 -0.963 12.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.370 0.860 11.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.690 1.104 11.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.433 0.490 9.784 1.00 0.00 H new ATOM 463 N HIS A 30 -2.686 0.922 6.889 1.00 0.00 N ATOM 464 CA HIS A 30 -2.207 0.692 5.469 1.00 0.00 C ATOM 465 C HIS A 30 -1.013 -0.283 5.452 1.00 0.00 C ATOM 466 O HIS A 30 -0.926 -1.137 4.589 1.00 0.00 O ATOM 467 CB HIS A 30 -1.769 2.059 4.919 1.00 0.00 C ATOM 468 CG HIS A 30 -1.836 2.035 3.416 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.716 1.854 2.621 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.891 2.164 2.551 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.122 1.878 1.337 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.442 2.065 1.237 1.00 0.00 N ATOM 0 H HIS A 30 -2.788 1.899 7.162 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.001 0.256 4.863 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.414 2.845 5.311 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.754 2.287 5.246 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.242 1.726 2.948 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.918 2.319 2.845 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.461 1.760 0.491 1.00 0.00 H new ATOM 480 N LYS A 31 -0.104 -0.175 6.402 1.00 0.00 N ATOM 481 CA LYS A 31 1.062 -1.128 6.418 1.00 0.00 C ATOM 482 C LYS A 31 0.539 -2.551 6.652 1.00 0.00 C ATOM 483 O LYS A 31 0.800 -3.445 5.869 1.00 0.00 O ATOM 484 CB LYS A 31 1.981 -0.697 7.573 1.00 0.00 C ATOM 485 CG LYS A 31 3.419 -1.121 7.267 1.00 0.00 C ATOM 486 CD LYS A 31 4.161 -1.391 8.577 1.00 0.00 C ATOM 487 CE LYS A 31 3.993 -2.861 8.967 1.00 0.00 C ATOM 488 NZ LYS A 31 5.310 -3.263 9.533 1.00 0.00 N ATOM 0 H LYS A 31 -0.117 0.516 7.152 1.00 0.00 H new ATOM 0 HA LYS A 31 1.608 -1.113 5.475 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.930 0.383 7.708 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.647 -1.151 8.506 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.421 -2.016 6.645 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.928 -0.339 6.703 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.219 -1.153 8.464 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.772 -0.748 9.366 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.194 -2.986 9.698 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.732 -3.471 8.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.273 -4.261 9.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.050 -3.140 8.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.529 -2.670 10.359 1.00 0.00 H new ATOM 502 N GLU A 32 -0.221 -2.767 7.710 1.00 0.00 N ATOM 503 CA GLU A 32 -0.778 -4.147 7.952 1.00 0.00 C ATOM 504 C GLU A 32 -1.673 -4.544 6.766 1.00 0.00 C ATOM 505 O GLU A 32 -1.652 -5.675 6.321 1.00 0.00 O ATOM 506 CB GLU A 32 -1.608 -4.076 9.244 1.00 0.00 C ATOM 507 CG GLU A 32 -2.127 -5.472 9.595 1.00 0.00 C ATOM 508 CD GLU A 32 -3.488 -5.354 10.284 1.00 0.00 C ATOM 509 OE1 GLU A 32 -3.528 -5.473 11.496 1.00 0.00 O ATOM 510 OE2 GLU A 32 -4.467 -5.144 9.585 1.00 0.00 O ATOM 0 H GLU A 32 -0.475 -2.063 8.403 1.00 0.00 H new ATOM 0 HA GLU A 32 0.015 -4.888 8.048 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.998 -3.688 10.060 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.443 -3.388 9.115 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.216 -6.076 8.692 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.419 -5.980 10.250 1.00 0.00 H new ATOM 517 N ASN A 33 -2.452 -3.612 6.238 1.00 0.00 N ATOM 518 CA ASN A 33 -3.333 -3.951 5.062 1.00 0.00 C ATOM 519 C ASN A 33 -2.477 -4.489 3.901 1.00 0.00 C ATOM 520 O ASN A 33 -2.881 -5.402 3.205 1.00 0.00 O ATOM 521 CB ASN A 33 -4.029 -2.644 4.644 1.00 0.00 C ATOM 522 CG ASN A 33 -5.231 -2.388 5.560 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.792 -3.314 6.111 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.659 -1.164 5.751 1.00 0.00 N ATOM 0 H ASN A 33 -2.514 -2.648 6.566 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.062 -4.719 5.323 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.328 -1.811 4.705 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.357 -2.710 3.607 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.459 -0.993 6.360 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.192 -0.383 5.291 1.00 0.00 H new ATOM 531 N VAL A 34 -1.294 -3.939 3.685 1.00 0.00 N ATOM 532 CA VAL A 34 -0.426 -4.447 2.559 1.00 0.00 C ATOM 533 C VAL A 34 -0.170 -5.958 2.732 1.00 0.00 C ATOM 534 O VAL A 34 -0.145 -6.695 1.765 1.00 0.00 O ATOM 535 CB VAL A 34 0.894 -3.649 2.629 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.907 -4.188 1.606 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.594 -2.177 2.327 1.00 0.00 C ATOM 0 H VAL A 34 -0.898 -3.173 4.230 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.905 -4.311 1.589 1.00 0.00 H new ATOM 0 HB VAL A 34 1.324 -3.751 3.625 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.831 -3.613 1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.117 -5.236 1.819 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.493 -4.098 0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.518 -1.601 2.373 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.162 -2.091 1.330 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.111 -1.791 3.063 1.00 0.00 H new ATOM 547 N LYS A 35 0.010 -6.432 3.954 1.00 0.00 N ATOM 548 CA LYS A 35 0.250 -7.912 4.152 1.00 0.00 C ATOM 549 C LYS A 35 -0.888 -8.713 3.502 1.00 0.00 C ATOM 550 O LYS A 35 -0.651 -9.718 2.859 1.00 0.00 O ATOM 551 CB LYS A 35 0.273 -8.162 5.669 1.00 0.00 C ATOM 552 CG LYS A 35 1.158 -9.373 5.974 1.00 0.00 C ATOM 553 CD LYS A 35 1.897 -9.147 7.294 1.00 0.00 C ATOM 554 CE LYS A 35 0.893 -9.141 8.449 1.00 0.00 C ATOM 555 NZ LYS A 35 0.854 -10.549 8.931 1.00 0.00 N ATOM 0 H LYS A 35 0.002 -5.872 4.806 1.00 0.00 H new ATOM 0 HA LYS A 35 1.188 -8.224 3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.652 -7.281 6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.739 -8.336 6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.549 -10.275 6.036 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.874 -9.526 5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.638 -9.932 7.447 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.437 -8.201 7.263 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.206 -8.461 9.241 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.091 -8.810 8.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.186 -10.626 9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.546 -11.172 8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.803 -10.834 9.248 1.00 0.00 H new ATOM 569 N ASP A 36 -2.120 -8.265 3.644 1.00 0.00 N ATOM 570 CA ASP A 36 -3.261 -9.009 3.002 1.00 0.00 C ATOM 571 C ASP A 36 -3.048 -9.095 1.477 1.00 0.00 C ATOM 572 O ASP A 36 -3.452 -10.059 0.855 1.00 0.00 O ATOM 573 CB ASP A 36 -4.540 -8.214 3.309 1.00 0.00 C ATOM 574 CG ASP A 36 -5.756 -8.975 2.777 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.977 -10.087 3.229 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.444 -8.435 1.928 1.00 0.00 O ATOM 0 H ASP A 36 -2.382 -7.430 4.168 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.329 -10.026 3.388 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.636 -8.060 4.384 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.486 -7.227 2.850 1.00 0.00 H new ATOM 581 N TYR A 37 -2.420 -8.102 0.867 1.00 0.00 N ATOM 582 CA TYR A 37 -2.202 -8.172 -0.622 1.00 0.00 C ATOM 583 C TYR A 37 -1.212 -9.298 -0.960 1.00 0.00 C ATOM 584 O TYR A 37 -1.501 -10.148 -1.782 1.00 0.00 O ATOM 585 CB TYR A 37 -1.626 -6.813 -1.051 1.00 0.00 C ATOM 586 CG TYR A 37 -1.545 -6.752 -2.558 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.558 -6.119 -3.289 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.458 -7.330 -3.225 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.483 -6.062 -4.685 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.383 -7.273 -4.622 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.396 -6.640 -5.352 1.00 0.00 C ATOM 592 OH TYR A 37 -1.322 -6.584 -6.729 1.00 0.00 O ATOM 0 H TYR A 37 -2.058 -7.266 1.326 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.135 -8.383 -1.144 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.255 -6.005 -0.677 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.636 -6.673 -0.617 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.397 -5.675 -2.775 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.323 -7.820 -2.662 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.264 -5.572 -5.248 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.456 -7.717 -5.136 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.504 -7.032 -7.031 1.00 0.00 H new ATOM 602 N TYR A 38 -0.050 -9.322 -0.333 1.00 0.00 N ATOM 603 CA TYR A 38 0.935 -10.414 -0.635 1.00 0.00 C ATOM 604 C TYR A 38 0.898 -11.517 0.443 1.00 0.00 C ATOM 605 O TYR A 38 1.903 -12.138 0.725 1.00 0.00 O ATOM 606 CB TYR A 38 2.325 -9.741 -0.732 1.00 0.00 C ATOM 607 CG TYR A 38 2.810 -9.229 0.614 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.550 -7.907 0.998 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.540 -10.069 1.468 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.009 -7.428 2.229 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.998 -9.589 2.700 1.00 0.00 C ATOM 612 CZ TYR A 38 3.731 -8.269 3.082 1.00 0.00 C ATOM 613 OH TYR A 38 4.184 -7.797 4.297 1.00 0.00 O ATOM 0 H TYR A 38 0.252 -8.642 0.364 1.00 0.00 H new ATOM 0 HA TYR A 38 0.691 -10.915 -1.572 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.046 -10.456 -1.128 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.277 -8.912 -1.438 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.993 -7.255 0.341 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.749 -11.087 1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.806 -6.408 2.521 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.558 -10.238 3.357 1.00 0.00 H new ATOM 0 HH TYR A 38 4.666 -8.510 4.766 1.00 0.00 H new ATOM 623 N GLN A 39 -0.253 -11.792 1.030 1.00 0.00 N ATOM 624 CA GLN A 39 -0.316 -12.882 2.071 1.00 0.00 C ATOM 625 C GLN A 39 -0.370 -14.260 1.392 1.00 0.00 C ATOM 626 O GLN A 39 0.210 -15.213 1.877 1.00 0.00 O ATOM 627 CB GLN A 39 -1.594 -12.642 2.888 1.00 0.00 C ATOM 628 CG GLN A 39 -1.353 -13.046 4.345 1.00 0.00 C ATOM 629 CD GLN A 39 -1.826 -14.490 4.562 1.00 0.00 C ATOM 630 OE1 GLN A 39 -2.944 -14.827 4.229 1.00 0.00 O ATOM 631 NE2 GLN A 39 -1.018 -15.367 5.110 1.00 0.00 N ATOM 0 H GLN A 39 -1.136 -11.319 0.838 1.00 0.00 H new ATOM 0 HA GLN A 39 0.566 -12.863 2.712 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.881 -11.592 2.834 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.419 -13.220 2.471 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.294 -12.959 4.587 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.889 -12.372 5.014 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.078 -15.088 5.391 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.330 -16.327 5.255 1.00 0.00 H new ATOM 640 N LYS A 40 -1.058 -14.377 0.276 1.00 0.00 N ATOM 641 CA LYS A 40 -1.136 -15.701 -0.424 1.00 0.00 C ATOM 642 C LYS A 40 -0.401 -15.654 -1.776 1.00 0.00 C ATOM 643 O LYS A 40 -0.783 -16.335 -2.709 1.00 0.00 O ATOM 644 CB LYS A 40 -2.622 -15.929 -0.658 1.00 0.00 C ATOM 645 CG LYS A 40 -3.272 -16.458 0.622 1.00 0.00 C ATOM 646 CD LYS A 40 -4.789 -16.291 0.531 1.00 0.00 C ATOM 647 CE LYS A 40 -5.464 -17.171 1.586 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.920 -16.888 1.449 1.00 0.00 N ATOM 0 H LYS A 40 -1.565 -13.617 -0.177 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.672 -16.494 0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.099 -14.997 -0.961 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.767 -16.640 -1.471 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.019 -17.509 0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.887 -15.918 1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.060 -15.247 0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.137 -16.567 -0.465 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.249 -18.226 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.108 -16.930 2.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.450 -17.455 2.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.095 -15.878 1.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.232 -17.133 0.488 1.00 0.00 H new ATOM 662 N TRP A 41 0.643 -14.864 -1.895 1.00 0.00 N ATOM 663 CA TRP A 41 1.385 -14.796 -3.203 1.00 0.00 C ATOM 664 C TRP A 41 2.414 -15.935 -3.290 1.00 0.00 C ATOM 665 O TRP A 41 2.600 -16.519 -4.342 1.00 0.00 O ATOM 666 CB TRP A 41 2.089 -13.426 -3.230 1.00 0.00 C ATOM 667 CG TRP A 41 2.821 -13.240 -4.528 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.383 -13.647 -5.744 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.109 -12.598 -4.755 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.321 -13.300 -6.698 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.403 -12.650 -6.139 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.043 -11.982 -3.902 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.581 -12.110 -6.657 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.229 -11.437 -4.421 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.498 -11.502 -5.796 1.00 0.00 C ATOM 0 H TRP A 41 1.012 -14.269 -1.153 1.00 0.00 H new ATOM 0 HA TRP A 41 0.709 -14.906 -4.051 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.355 -12.630 -3.101 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.788 -13.353 -2.397 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.452 -14.159 -5.937 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.225 -13.500 -7.694 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.847 -11.928 -2.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.782 -12.162 -7.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.938 -10.965 -3.757 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.413 -11.083 -6.189 1.00 0.00 H new ATOM 686 N MET A 42 3.085 -16.260 -2.202 1.00 0.00 N ATOM 687 CA MET A 42 4.095 -17.366 -2.253 1.00 0.00 C ATOM 688 C MET A 42 4.267 -18.010 -0.864 1.00 0.00 C ATOM 689 O MET A 42 3.946 -19.169 -0.675 1.00 0.00 O ATOM 690 CB MET A 42 5.400 -16.696 -2.704 1.00 0.00 C ATOM 691 CG MET A 42 5.973 -17.439 -3.915 1.00 0.00 C ATOM 692 SD MET A 42 7.116 -16.354 -4.805 1.00 0.00 S ATOM 693 CE MET A 42 5.904 -15.105 -5.301 1.00 0.00 C ATOM 0 H MET A 42 2.976 -15.811 -1.293 1.00 0.00 H new ATOM 0 HA MET A 42 3.791 -18.164 -2.930 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.214 -15.653 -2.960 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.123 -16.700 -1.888 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.491 -18.341 -3.590 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.166 -17.755 -4.576 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.974 -14.937 -6.376 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.901 -15.452 -5.052 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.106 -14.172 -4.774 1.00 0.00 H new ATOM 703 N GLU A 43 4.773 -17.275 0.106 1.00 0.00 N ATOM 704 CA GLU A 43 4.963 -17.860 1.467 1.00 0.00 C ATOM 705 C GLU A 43 4.432 -16.893 2.538 1.00 0.00 C ATOM 706 O GLU A 43 3.705 -15.968 2.231 1.00 0.00 O ATOM 707 CB GLU A 43 6.476 -18.044 1.609 1.00 0.00 C ATOM 708 CG GLU A 43 6.769 -19.371 2.312 1.00 0.00 C ATOM 709 CD GLU A 43 7.023 -20.460 1.267 1.00 0.00 C ATOM 710 OE1 GLU A 43 8.174 -20.829 1.092 1.00 0.00 O ATOM 711 OE2 GLU A 43 6.064 -20.906 0.660 1.00 0.00 O ATOM 0 H GLU A 43 5.059 -16.301 0.009 1.00 0.00 H new ATOM 0 HA GLU A 43 4.425 -18.799 1.594 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.948 -18.030 0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.901 -17.218 2.179 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.638 -19.266 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.929 -19.651 2.947 1.00 0.00 H new ATOM 718 N GLU A 44 4.788 -17.095 3.792 1.00 0.00 N ATOM 719 CA GLU A 44 4.296 -16.176 4.865 1.00 0.00 C ATOM 720 C GLU A 44 5.464 -15.364 5.449 1.00 0.00 C ATOM 721 O GLU A 44 5.522 -15.130 6.642 1.00 0.00 O ATOM 722 CB GLU A 44 3.692 -17.092 5.934 1.00 0.00 C ATOM 723 CG GLU A 44 2.555 -16.362 6.649 1.00 0.00 C ATOM 724 CD GLU A 44 2.143 -17.152 7.892 1.00 0.00 C ATOM 725 OE1 GLU A 44 1.873 -16.527 8.904 1.00 0.00 O ATOM 726 OE2 GLU A 44 2.105 -18.369 7.812 1.00 0.00 O ATOM 0 H GLU A 44 5.393 -17.852 4.111 1.00 0.00 H new ATOM 0 HA GLU A 44 3.568 -15.458 4.487 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.319 -18.007 5.475 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.458 -17.385 6.652 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.874 -15.359 6.932 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.703 -16.248 5.978 1.00 0.00 H new ATOM 733 N GLN A 45 6.394 -14.928 4.622 1.00 0.00 N ATOM 734 CA GLN A 45 7.548 -14.131 5.146 1.00 0.00 C ATOM 735 C GLN A 45 8.068 -13.164 4.066 1.00 0.00 C ATOM 736 O GLN A 45 9.118 -13.379 3.489 1.00 0.00 O ATOM 737 CB GLN A 45 8.621 -15.164 5.511 1.00 0.00 C ATOM 738 CG GLN A 45 8.992 -16.002 4.278 1.00 0.00 C ATOM 739 CD GLN A 45 8.450 -17.429 4.437 1.00 0.00 C ATOM 740 OE1 GLN A 45 7.254 -17.636 4.425 1.00 0.00 O ATOM 741 NE2 GLN A 45 9.283 -18.430 4.589 1.00 0.00 N ATOM 0 H GLN A 45 6.400 -15.091 3.615 1.00 0.00 H new ATOM 0 HA GLN A 45 7.267 -13.521 6.004 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.507 -14.659 5.896 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.255 -15.815 6.305 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.580 -15.545 3.379 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.075 -16.026 4.156 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.289 -18.260 4.600 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.925 -19.379 4.697 1.00 0.00 H new ATOM 750 N ALA A 46 7.342 -12.100 3.789 1.00 0.00 N ATOM 751 CA ALA A 46 7.800 -11.132 2.750 1.00 0.00 C ATOM 752 C ALA A 46 7.540 -9.692 3.215 1.00 0.00 C ATOM 753 O ALA A 46 6.681 -9.010 2.686 1.00 0.00 O ATOM 754 CB ALA A 46 6.970 -11.460 1.508 1.00 0.00 C ATOM 0 H ALA A 46 6.457 -11.867 4.239 1.00 0.00 H new ATOM 0 HA ALA A 46 8.869 -11.210 2.554 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.249 -10.788 0.696 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.157 -12.491 1.207 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.911 -11.335 1.735 1.00 0.00 H new ATOM 760 N GLN A 47 8.280 -9.218 4.197 1.00 0.00 N ATOM 761 CA GLN A 47 8.071 -7.820 4.680 1.00 0.00 C ATOM 762 C GLN A 47 9.315 -6.958 4.393 1.00 0.00 C ATOM 763 O GLN A 47 9.641 -6.069 5.156 1.00 0.00 O ATOM 764 CB GLN A 47 7.837 -7.945 6.187 1.00 0.00 C ATOM 765 CG GLN A 47 6.690 -7.020 6.606 1.00 0.00 C ATOM 766 CD GLN A 47 6.975 -6.448 8.001 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.810 -5.579 8.149 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.315 -6.900 9.040 1.00 0.00 N ATOM 0 H GLN A 47 9.013 -9.739 4.678 1.00 0.00 H new ATOM 0 HA GLN A 47 7.233 -7.337 4.179 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.598 -8.977 6.444 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.746 -7.684 6.729 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.580 -6.210 5.885 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.749 -7.570 6.613 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.613 -7.630 8.920 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.504 -6.522 9.968 1.00 0.00 H new ATOM 777 N SER A 48 10.002 -7.199 3.292 1.00 0.00 N ATOM 778 CA SER A 48 11.208 -6.373 2.964 1.00 0.00 C ATOM 779 C SER A 48 10.874 -5.430 1.798 1.00 0.00 C ATOM 780 O SER A 48 11.057 -4.230 1.895 1.00 0.00 O ATOM 781 CB SER A 48 12.296 -7.371 2.558 1.00 0.00 C ATOM 782 OG SER A 48 12.594 -8.214 3.663 1.00 0.00 O ATOM 0 H SER A 48 9.778 -7.928 2.614 1.00 0.00 H new ATOM 0 HA SER A 48 11.533 -5.759 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.960 -7.968 1.710 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.193 -6.840 2.239 1.00 0.00 H new ATOM 0 HG SER A 48 13.289 -8.856 3.407 1.00 0.00 H new ATOM 788 N LEU A 49 10.369 -5.959 0.699 1.00 0.00 N ATOM 789 CA LEU A 49 10.010 -5.067 -0.463 1.00 0.00 C ATOM 790 C LEU A 49 8.926 -4.038 -0.065 1.00 0.00 C ATOM 791 O LEU A 49 8.795 -3.013 -0.709 1.00 0.00 O ATOM 792 CB LEU A 49 9.492 -5.984 -1.593 1.00 0.00 C ATOM 793 CG LEU A 49 8.243 -6.756 -1.129 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.121 -6.594 -2.160 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.579 -8.248 -0.976 1.00 0.00 C ATOM 0 H LEU A 49 10.192 -6.953 0.557 1.00 0.00 H new ATOM 0 HA LEU A 49 10.882 -4.499 -0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.252 -5.387 -2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.273 -6.686 -1.887 1.00 0.00 H new ATOM 0 HG LEU A 49 7.916 -6.357 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.239 -7.142 -1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.873 -5.538 -2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.451 -6.987 -3.122 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.692 -8.789 -0.648 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.913 -8.646 -1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.372 -8.369 -0.237 1.00 0.00 H new ATOM 807 N ILE A 50 8.152 -4.280 0.982 1.00 0.00 N ATOM 808 CA ILE A 50 7.101 -3.277 1.379 1.00 0.00 C ATOM 809 C ILE A 50 7.764 -2.103 2.119 1.00 0.00 C ATOM 810 O ILE A 50 7.604 -0.959 1.736 1.00 0.00 O ATOM 811 CB ILE A 50 6.123 -4.012 2.314 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.513 -5.221 1.585 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.009 -3.056 2.757 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.743 -4.766 0.340 1.00 0.00 C ATOM 0 H ILE A 50 8.203 -5.114 1.567 1.00 0.00 H new ATOM 0 HA ILE A 50 6.580 -2.876 0.509 1.00 0.00 H new ATOM 0 HB ILE A 50 6.664 -4.361 3.193 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.302 -5.916 1.298 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.844 -5.759 2.257 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.320 -3.582 3.418 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.446 -2.209 3.287 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.468 -2.697 1.881 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.318 -5.635 -0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.941 -4.090 0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.422 -4.249 -0.339 1.00 0.00 H new ATOM 826 N ASP A 51 8.510 -2.374 3.173 1.00 0.00 N ATOM 827 CA ASP A 51 9.179 -1.248 3.920 1.00 0.00 C ATOM 828 C ASP A 51 10.139 -0.498 2.983 1.00 0.00 C ATOM 829 O ASP A 51 10.209 0.717 3.008 1.00 0.00 O ATOM 830 CB ASP A 51 9.964 -1.886 5.079 1.00 0.00 C ATOM 831 CG ASP A 51 10.358 -0.803 6.086 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.507 0.004 6.422 1.00 0.00 O ATOM 833 OD2 ASP A 51 11.505 -0.800 6.502 1.00 0.00 O ATOM 0 H ASP A 51 8.683 -3.309 3.543 1.00 0.00 H new ATOM 0 HA ASP A 51 8.446 -0.533 4.293 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.357 -2.648 5.567 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.855 -2.385 4.698 1.00 0.00 H new ATOM 838 N LYS A 52 10.877 -1.208 2.150 1.00 0.00 N ATOM 839 CA LYS A 52 11.827 -0.506 1.212 1.00 0.00 C ATOM 840 C LYS A 52 11.059 0.476 0.309 1.00 0.00 C ATOM 841 O LYS A 52 11.559 1.537 -0.012 1.00 0.00 O ATOM 842 CB LYS A 52 12.493 -1.596 0.357 1.00 0.00 C ATOM 843 CG LYS A 52 13.747 -2.108 1.070 1.00 0.00 C ATOM 844 CD LYS A 52 14.816 -1.013 1.074 1.00 0.00 C ATOM 845 CE LYS A 52 16.171 -1.624 1.439 1.00 0.00 C ATOM 846 NZ LYS A 52 16.966 -0.493 1.990 1.00 0.00 N ATOM 0 H LYS A 52 10.864 -2.225 2.079 1.00 0.00 H new ATOM 0 HA LYS A 52 12.569 0.067 1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.796 -2.417 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.756 -1.195 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.504 -2.397 2.092 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.125 -2.998 0.568 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.871 -0.540 0.094 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.552 -0.234 1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.059 -2.423 2.172 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.656 -2.059 0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.910 -0.833 2.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.061 0.249 1.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.483 -0.103 2.825 1.00 0.00 H new ATOM 860 N THR A 53 9.850 0.143 -0.101 1.00 0.00 N ATOM 861 CA THR A 53 9.074 1.088 -0.980 1.00 0.00 C ATOM 862 C THR A 53 8.331 2.127 -0.122 1.00 0.00 C ATOM 863 O THR A 53 8.212 3.275 -0.510 1.00 0.00 O ATOM 864 CB THR A 53 8.070 0.226 -1.766 1.00 0.00 C ATOM 865 OG1 THR A 53 8.775 -0.771 -2.493 1.00 0.00 O ATOM 866 CG2 THR A 53 7.280 1.107 -2.737 1.00 0.00 C ATOM 0 H THR A 53 9.374 -0.729 0.131 1.00 0.00 H new ATOM 0 HA THR A 53 9.735 1.634 -1.653 1.00 0.00 H new ATOM 0 HB THR A 53 7.378 -0.249 -1.071 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.849 -1.582 -1.948 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.571 0.492 -3.291 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.739 1.871 -2.178 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.967 1.586 -3.434 1.00 0.00 H new