USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=19 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 38 TYR OH : rot 30:sc= -1.6! USER MOD Set 1.2: A 47 GLN : amide:sc= -0.866 K(o=-2.5,f=-3.6!) USER MOD Set 2.1: A 6 CYS SG : rot -135:sc= 0.191 USER MOD Set 2.2: A 9 CYS SG : rot 151:sc= 0.641 USER MOD Set 2.3: A 24 HIS : no HE2:sc= -0.622 K(o=0.22,f=-2!) USER MOD Set 2.4: A 30 HIS : no HD1:sc= 0.0101 X(o=0.22,f=-0.18) 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= -0.0905 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= -2.67! X(o=-2.7!,f=-2.4) USER MOD Single : A 17 SER OG : rot 170:sc= 0.447 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 73:sc= 1.27 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.184) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -3.71 K(o=-3.7,f=-6.9!) 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 39 GLN : amide:sc= -0.0779 X(o=-0.078,f=-0.078) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 137:sc= -5.43! (180deg=-6.94!) USER MOD Single : A 45 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 81:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.297 10.579 -12.185 1.00 0.00 N ATOM 35 CA LYS A 3 -5.884 9.668 -11.158 1.00 0.00 C ATOM 36 C LYS A 3 -4.777 8.816 -10.514 1.00 0.00 C ATOM 37 O LYS A 3 -3.788 8.505 -11.150 1.00 0.00 O ATOM 38 CB LYS A 3 -6.858 8.779 -11.930 1.00 0.00 C ATOM 39 CG LYS A 3 -8.206 9.488 -12.066 1.00 0.00 C ATOM 40 CD LYS A 3 -9.329 8.448 -12.064 1.00 0.00 C ATOM 41 CE LYS A 3 -10.672 9.145 -11.833 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.263 9.301 -13.191 1.00 0.00 N ATOM 0 HA LYS A 3 -6.378 10.214 -10.354 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.454 8.552 -12.917 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.987 7.829 -11.412 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.344 10.191 -11.244 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.233 10.067 -12.989 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.344 7.912 -13.013 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.152 7.708 -11.283 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.319 8.552 -11.187 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.537 10.112 -11.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.187 9.772 -13.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.629 9.876 -13.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.386 8.364 -13.626 1.00 0.00 H new ATOM 56 N PHE A 4 -4.934 8.432 -9.263 1.00 0.00 N ATOM 57 CA PHE A 4 -3.883 7.599 -8.600 1.00 0.00 C ATOM 58 C PHE A 4 -4.443 6.204 -8.278 1.00 0.00 C ATOM 59 O PHE A 4 -5.640 6.032 -8.155 1.00 0.00 O ATOM 60 CB PHE A 4 -3.527 8.348 -7.313 1.00 0.00 C ATOM 61 CG PHE A 4 -2.421 7.611 -6.595 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.200 7.381 -7.240 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.619 7.153 -5.286 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.177 6.693 -6.578 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.596 6.465 -4.624 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.376 6.235 -5.270 1.00 0.00 C ATOM 0 H PHE A 4 -5.740 8.660 -8.680 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.009 7.454 -9.235 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.210 9.365 -7.546 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.404 8.427 -6.670 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.048 7.735 -8.249 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.561 7.331 -4.788 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.765 6.515 -7.075 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.748 6.112 -3.615 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.413 5.703 -4.759 1.00 0.00 H new ATOM 76 N TYR A 5 -3.594 5.206 -8.143 1.00 0.00 N ATOM 77 CA TYR A 5 -4.094 3.833 -7.832 1.00 0.00 C ATOM 78 C TYR A 5 -3.235 3.186 -6.734 1.00 0.00 C ATOM 79 O TYR A 5 -2.022 3.276 -6.761 1.00 0.00 O ATOM 80 CB TYR A 5 -3.959 3.060 -9.146 1.00 0.00 C ATOM 81 CG TYR A 5 -4.492 1.656 -8.971 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.839 1.381 -9.229 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.636 0.632 -8.549 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.331 0.081 -9.067 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.128 -0.668 -8.388 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.476 -0.945 -8.646 1.00 0.00 C ATOM 87 OH TYR A 5 -5.962 -2.226 -8.487 1.00 0.00 O ATOM 0 H TYR A 5 -2.581 5.288 -8.235 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.120 3.840 -7.464 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.507 3.571 -9.937 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.914 3.026 -9.453 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.499 2.172 -9.553 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.597 0.845 -8.348 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.371 -0.131 -9.267 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.467 -1.459 -8.064 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.238 -2.816 -8.191 1.00 0.00 H new ATOM 97 N CYS A 6 -3.850 2.528 -5.771 1.00 0.00 N ATOM 98 CA CYS A 6 -3.053 1.875 -4.685 1.00 0.00 C ATOM 99 C CYS A 6 -3.165 0.346 -4.790 1.00 0.00 C ATOM 100 O CYS A 6 -4.101 -0.242 -4.283 1.00 0.00 O ATOM 101 CB CYS A 6 -3.667 2.362 -3.369 1.00 0.00 C ATOM 102 SG CYS A 6 -2.646 1.795 -1.983 1.00 0.00 S ATOM 0 H CYS A 6 -4.861 2.418 -5.694 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.995 2.128 -4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.732 3.450 -3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.683 1.981 -3.266 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.411 1.312 -1.049 1.00 0.00 H new ATOM 107 N ASP A 7 -2.218 -0.311 -5.439 1.00 0.00 N ATOM 108 CA ASP A 7 -2.296 -1.818 -5.555 1.00 0.00 C ATOM 109 C ASP A 7 -2.469 -2.456 -4.161 1.00 0.00 C ATOM 110 O ASP A 7 -3.175 -3.435 -4.012 1.00 0.00 O ATOM 111 CB ASP A 7 -0.978 -2.286 -6.199 1.00 0.00 C ATOM 112 CG ASP A 7 0.209 -1.832 -5.345 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.420 -0.634 -5.248 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.885 -2.690 -4.802 1.00 0.00 O ATOM 0 H ASP A 7 -1.409 0.120 -5.886 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.152 -2.117 -6.160 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.975 -3.372 -6.294 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.890 -1.878 -7.206 1.00 0.00 H new ATOM 119 N TYR A 8 -1.845 -1.902 -3.138 1.00 0.00 N ATOM 120 CA TYR A 8 -2.010 -2.490 -1.759 1.00 0.00 C ATOM 121 C TYR A 8 -3.493 -2.450 -1.341 1.00 0.00 C ATOM 122 O TYR A 8 -3.957 -3.317 -0.625 1.00 0.00 O ATOM 123 CB TYR A 8 -1.176 -1.622 -0.799 1.00 0.00 C ATOM 124 CG TYR A 8 0.285 -1.695 -1.180 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.029 -2.842 -0.879 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.894 -0.616 -1.833 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.382 -2.910 -1.231 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.247 -0.684 -2.185 1.00 0.00 C ATOM 129 CZ TYR A 8 2.991 -1.831 -1.884 1.00 0.00 C ATOM 130 OH TYR A 8 4.326 -1.900 -2.232 1.00 0.00 O ATOM 0 H TYR A 8 -1.239 -1.083 -3.195 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.680 -3.529 -1.738 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.520 -0.588 -0.837 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.311 -1.965 0.227 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.559 -3.674 -0.375 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.320 0.269 -2.065 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.956 -3.795 -0.999 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.717 0.148 -2.689 1.00 0.00 H new ATOM 0 HH TYR A 8 4.591 -1.069 -2.678 1.00 0.00 H new ATOM 140 N CYS A 9 -4.244 -1.455 -1.782 1.00 0.00 N ATOM 141 CA CYS A 9 -5.696 -1.380 -1.396 1.00 0.00 C ATOM 142 C CYS A 9 -6.621 -1.957 -2.492 1.00 0.00 C ATOM 143 O CYS A 9 -7.824 -1.988 -2.314 1.00 0.00 O ATOM 144 CB CYS A 9 -5.989 0.112 -1.202 1.00 0.00 C ATOM 145 SG CYS A 9 -5.362 0.646 0.406 1.00 0.00 S ATOM 0 H CYS A 9 -3.916 -0.701 -2.386 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.884 -1.969 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.521 0.692 -1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.062 0.294 -1.264 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.029 1.901 0.347 1.00 0.00 H new ATOM 150 N ASP A 10 -6.098 -2.412 -3.624 1.00 0.00 N ATOM 151 CA ASP A 10 -6.985 -2.970 -4.699 1.00 0.00 C ATOM 152 C ASP A 10 -8.098 -1.967 -5.057 1.00 0.00 C ATOM 153 O ASP A 10 -9.227 -2.352 -5.303 1.00 0.00 O ATOM 154 CB ASP A 10 -7.584 -4.253 -4.115 1.00 0.00 C ATOM 155 CG ASP A 10 -6.729 -5.452 -4.528 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.297 -6.430 -4.986 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.520 -5.370 -4.382 1.00 0.00 O ATOM 0 H ASP A 10 -5.101 -2.418 -3.841 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.430 -3.166 -5.617 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.630 -4.183 -3.028 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.607 -4.383 -4.469 1.00 0.00 H new ATOM 162 N THR A 11 -7.792 -0.685 -5.090 1.00 0.00 N ATOM 163 CA THR A 11 -8.833 0.329 -5.434 1.00 0.00 C ATOM 164 C THR A 11 -8.232 1.409 -6.346 1.00 0.00 C ATOM 165 O THR A 11 -7.039 1.424 -6.586 1.00 0.00 O ATOM 166 CB THR A 11 -9.276 0.929 -4.093 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.271 1.915 -4.328 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.081 1.570 -3.381 1.00 0.00 C ATOM 0 H THR A 11 -6.866 -0.304 -4.893 1.00 0.00 H new ATOM 0 HA THR A 11 -9.675 -0.108 -5.971 1.00 0.00 H new ATOM 0 HB THR A 11 -9.680 0.137 -3.463 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.558 2.300 -3.474 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.407 1.992 -2.431 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.318 0.814 -3.199 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.666 2.361 -4.006 1.00 0.00 H new ATOM 176 N TYR A 12 -9.043 2.307 -6.860 1.00 0.00 N ATOM 177 CA TYR A 12 -8.504 3.371 -7.757 1.00 0.00 C ATOM 178 C TYR A 12 -8.850 4.763 -7.200 1.00 0.00 C ATOM 179 O TYR A 12 -10.010 5.103 -7.059 1.00 0.00 O ATOM 180 CB TYR A 12 -9.205 3.137 -9.098 1.00 0.00 C ATOM 181 CG TYR A 12 -8.369 3.650 -10.263 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.533 4.772 -10.125 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.441 2.990 -11.497 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.778 5.224 -11.213 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.684 3.443 -12.584 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.853 4.560 -12.442 1.00 0.00 C ATOM 187 OH TYR A 12 -6.107 5.005 -13.515 1.00 0.00 O ATOM 0 H TYR A 12 -10.049 2.346 -6.696 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.419 3.331 -7.848 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.397 2.072 -9.228 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.173 3.638 -9.096 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.473 5.286 -9.177 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.083 2.129 -11.610 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.137 6.086 -11.104 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -7.741 2.930 -13.533 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.275 4.431 -14.291 1.00 0.00 H new ATOM 197 N LEU A 13 -7.858 5.578 -6.892 1.00 0.00 N ATOM 198 CA LEU A 13 -8.163 6.954 -6.360 1.00 0.00 C ATOM 199 C LEU A 13 -8.567 7.873 -7.524 1.00 0.00 C ATOM 200 O LEU A 13 -8.334 7.550 -8.674 1.00 0.00 O ATOM 201 CB LEU A 13 -6.878 7.469 -5.689 1.00 0.00 C ATOM 202 CG LEU A 13 -6.667 6.745 -4.356 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.731 5.553 -4.563 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.044 7.709 -3.342 1.00 0.00 C ATOM 0 H LEU A 13 -6.867 5.355 -6.984 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.985 6.934 -5.645 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.022 7.303 -6.344 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.948 8.544 -5.523 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.628 6.393 -3.981 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.582 5.039 -3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.173 4.864 -5.283 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.771 5.905 -4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.894 7.193 -2.394 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.084 8.062 -3.718 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.710 8.559 -3.191 1.00 0.00 H new ATOM 216 N THR A 14 -9.174 9.009 -7.245 1.00 0.00 N ATOM 217 CA THR A 14 -9.589 9.925 -8.364 1.00 0.00 C ATOM 218 C THR A 14 -8.607 11.106 -8.546 1.00 0.00 C ATOM 219 O THR A 14 -8.557 11.695 -9.610 1.00 0.00 O ATOM 220 CB THR A 14 -11.000 10.427 -8.000 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.530 11.163 -9.094 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.960 11.326 -6.757 1.00 0.00 C ATOM 0 H THR A 14 -9.397 9.338 -6.306 1.00 0.00 H new ATOM 0 HA THR A 14 -9.584 9.394 -9.316 1.00 0.00 H new ATOM 0 HB THR A 14 -11.630 9.565 -7.783 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.428 11.483 -8.868 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.968 11.667 -6.522 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.561 10.763 -5.913 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.322 12.188 -6.952 1.00 0.00 H new ATOM 230 N HIS A 15 -7.829 11.465 -7.541 1.00 0.00 N ATOM 231 CA HIS A 15 -6.876 12.605 -7.710 1.00 0.00 C ATOM 232 C HIS A 15 -5.435 12.129 -7.475 1.00 0.00 C ATOM 233 O HIS A 15 -5.178 11.348 -6.578 1.00 0.00 O ATOM 234 CB HIS A 15 -7.278 13.631 -6.647 1.00 0.00 C ATOM 235 CG HIS A 15 -8.698 14.078 -6.873 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.204 14.339 -8.138 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.730 14.316 -6.000 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.488 14.715 -7.990 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.860 14.717 -6.708 1.00 0.00 N ATOM 0 H HIS A 15 -7.817 11.019 -6.624 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.916 13.026 -8.715 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.179 13.195 -5.653 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.607 14.489 -6.686 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.674 14.209 -4.927 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.139 14.983 -8.809 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.775 14.960 -6.329 1.00 0.00 H new ATOM 247 N ASP A 16 -4.491 12.593 -8.269 1.00 0.00 N ATOM 248 CA ASP A 16 -3.075 12.163 -8.076 1.00 0.00 C ATOM 249 C ASP A 16 -2.192 13.390 -7.799 1.00 0.00 C ATOM 250 O ASP A 16 -1.715 14.032 -8.715 1.00 0.00 O ATOM 251 CB ASP A 16 -2.679 11.499 -9.394 1.00 0.00 C ATOM 252 CG ASP A 16 -1.246 10.974 -9.294 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.350 11.783 -9.123 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.069 9.769 -9.389 1.00 0.00 O ATOM 0 H ASP A 16 -4.645 13.247 -9.036 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.955 11.485 -7.231 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.362 10.680 -9.620 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.758 12.215 -10.212 1.00 0.00 H new ATOM 259 N SER A 17 -1.977 13.725 -6.543 1.00 0.00 N ATOM 260 CA SER A 17 -1.132 14.913 -6.219 1.00 0.00 C ATOM 261 C SER A 17 -0.225 14.601 -5.017 1.00 0.00 C ATOM 262 O SER A 17 -0.292 13.520 -4.468 1.00 0.00 O ATOM 263 CB SER A 17 -2.139 16.020 -5.882 1.00 0.00 C ATOM 264 OG SER A 17 -2.243 16.160 -4.470 1.00 0.00 O ATOM 0 H SER A 17 -2.351 13.226 -5.736 1.00 0.00 H new ATOM 0 HA SER A 17 -0.472 15.202 -7.037 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.821 16.962 -6.328 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.114 15.780 -6.306 1.00 0.00 H new ATOM 0 HG SER A 17 -2.758 16.967 -4.258 1.00 0.00 H new ATOM 270 N PRO A 18 0.601 15.553 -4.641 1.00 0.00 N ATOM 271 CA PRO A 18 1.515 15.341 -3.489 1.00 0.00 C ATOM 272 C PRO A 18 0.739 15.310 -2.156 1.00 0.00 C ATOM 273 O PRO A 18 1.178 14.689 -1.207 1.00 0.00 O ATOM 274 CB PRO A 18 2.461 16.538 -3.549 1.00 0.00 C ATOM 275 CG PRO A 18 1.698 17.598 -4.275 1.00 0.00 C ATOM 276 CD PRO A 18 0.765 16.896 -5.226 1.00 0.00 C ATOM 0 HA PRO A 18 2.040 14.387 -3.541 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.743 16.869 -2.549 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.383 16.286 -4.073 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.139 18.219 -3.575 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.375 18.258 -4.816 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.190 17.416 -5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.184 16.845 -6.231 1.00 0.00 H new ATOM 284 N SER A 19 -0.407 15.964 -2.068 1.00 0.00 N ATOM 285 CA SER A 19 -1.179 15.938 -0.779 1.00 0.00 C ATOM 286 C SER A 19 -2.227 14.815 -0.812 1.00 0.00 C ATOM 287 O SER A 19 -2.426 14.126 0.172 1.00 0.00 O ATOM 288 CB SER A 19 -1.862 17.307 -0.662 1.00 0.00 C ATOM 289 OG SER A 19 -1.945 17.675 0.708 1.00 0.00 O ATOM 0 H SER A 19 -0.832 16.505 -2.821 1.00 0.00 H new ATOM 0 HA SER A 19 -0.527 15.748 0.074 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.298 18.056 -1.218 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.859 17.268 -1.101 1.00 0.00 H new ATOM 0 HG SER A 19 -2.379 18.550 0.786 1.00 0.00 H new ATOM 295 N VAL A 20 -2.901 14.616 -1.930 1.00 0.00 N ATOM 296 CA VAL A 20 -3.936 13.517 -1.990 1.00 0.00 C ATOM 297 C VAL A 20 -3.272 12.157 -1.712 1.00 0.00 C ATOM 298 O VAL A 20 -3.759 11.384 -0.910 1.00 0.00 O ATOM 299 CB VAL A 20 -4.532 13.546 -3.414 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.558 12.411 -3.583 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.216 14.898 -3.650 1.00 0.00 C ATOM 0 H VAL A 20 -2.784 15.155 -2.788 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.715 13.664 -1.242 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.731 13.408 -4.140 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.972 12.441 -4.591 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.068 11.451 -3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.362 12.536 -2.857 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.638 14.922 -4.655 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.012 15.035 -2.919 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.484 15.699 -3.545 1.00 0.00 H new ATOM 311 N ARG A 21 -2.164 11.855 -2.366 1.00 0.00 N ATOM 312 CA ARG A 21 -1.488 10.527 -2.113 1.00 0.00 C ATOM 313 C ARG A 21 -1.155 10.387 -0.620 1.00 0.00 C ATOM 314 O ARG A 21 -1.510 9.403 0.003 1.00 0.00 O ATOM 315 CB ARG A 21 -0.197 10.517 -2.948 1.00 0.00 C ATOM 316 CG ARG A 21 -0.541 10.290 -4.421 1.00 0.00 C ATOM 317 CD ARG A 21 0.625 10.757 -5.296 1.00 0.00 C ATOM 318 NE ARG A 21 1.702 9.753 -5.070 1.00 0.00 N ATOM 319 CZ ARG A 21 2.218 9.111 -6.082 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.550 9.759 -7.166 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.402 7.821 -6.010 1.00 0.00 N ATOM 0 H ARG A 21 -1.706 12.456 -3.051 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.136 9.696 -2.391 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.332 11.462 -2.829 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.471 9.731 -2.595 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.743 9.234 -4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.447 10.837 -4.682 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.338 10.798 -6.347 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.953 11.758 -5.015 1.00 0.00 H new ATOM 0 HE ARG A 21 2.036 9.567 -4.124 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.406 10.767 -7.222 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.953 9.257 -7.957 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.142 7.315 -5.163 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.805 7.318 -6.801 1.00 0.00 H new ATOM 335 N LYS A 22 -0.492 11.366 -0.032 1.00 0.00 N ATOM 336 CA LYS A 22 -0.171 11.264 1.439 1.00 0.00 C ATOM 337 C LYS A 22 -1.482 11.159 2.232 1.00 0.00 C ATOM 338 O LYS A 22 -1.586 10.379 3.160 1.00 0.00 O ATOM 339 CB LYS A 22 0.590 12.543 1.825 1.00 0.00 C ATOM 340 CG LYS A 22 2.091 12.319 1.637 1.00 0.00 C ATOM 341 CD LYS A 22 2.760 13.639 1.249 1.00 0.00 C ATOM 342 CE LYS A 22 4.192 13.664 1.789 1.00 0.00 C ATOM 343 NZ LYS A 22 4.098 14.379 3.092 1.00 0.00 N ATOM 0 H LYS A 22 -0.165 12.214 -0.495 1.00 0.00 H new ATOM 0 HA LYS A 22 0.434 10.384 1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.256 13.378 1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.378 12.807 2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.530 11.933 2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.264 11.571 0.864 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.767 13.750 0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.193 14.478 1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.583 12.655 1.919 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.864 14.180 1.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.042 14.437 3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.729 15.339 2.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.457 13.861 3.727 1.00 0.00 H new ATOM 357 N THR A 23 -2.504 11.915 1.857 1.00 0.00 N ATOM 358 CA THR A 23 -3.823 11.812 2.590 1.00 0.00 C ATOM 359 C THR A 23 -4.271 10.337 2.579 1.00 0.00 C ATOM 360 O THR A 23 -4.701 9.807 3.587 1.00 0.00 O ATOM 361 CB THR A 23 -4.825 12.700 1.820 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.432 14.062 1.943 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.236 12.536 2.391 1.00 0.00 C ATOM 0 H THR A 23 -2.483 12.587 1.090 1.00 0.00 H new ATOM 0 HA THR A 23 -3.753 12.141 3.627 1.00 0.00 H new ATOM 0 HB THR A 23 -4.829 12.399 0.772 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.633 14.222 1.399 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.929 13.169 1.836 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.546 11.495 2.302 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.240 12.827 3.441 1.00 0.00 H new ATOM 371 N HIS A 24 -4.134 9.665 1.452 1.00 0.00 N ATOM 372 CA HIS A 24 -4.517 8.213 1.402 1.00 0.00 C ATOM 373 C HIS A 24 -3.600 7.419 2.353 1.00 0.00 C ATOM 374 O HIS A 24 -4.041 6.500 3.017 1.00 0.00 O ATOM 375 CB HIS A 24 -4.299 7.749 -0.054 1.00 0.00 C ATOM 376 CG HIS A 24 -4.618 6.281 -0.165 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.899 5.808 -0.400 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.827 5.168 -0.031 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.840 4.464 -0.393 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.598 4.022 -0.170 1.00 0.00 N ATOM 0 H HIS A 24 -3.779 10.054 0.578 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.551 8.056 1.708 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.934 8.322 -0.729 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.267 7.932 -0.355 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.734 6.375 -0.551 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.763 5.181 0.155 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.693 3.820 -0.549 1.00 0.00 H new ATOM 388 N CYS A 25 -2.327 7.763 2.418 1.00 0.00 N ATOM 389 CA CYS A 25 -1.395 7.017 3.323 1.00 0.00 C ATOM 390 C CYS A 25 -1.247 7.751 4.667 1.00 0.00 C ATOM 391 O CYS A 25 -0.144 8.013 5.114 1.00 0.00 O ATOM 392 CB CYS A 25 -0.055 6.990 2.581 1.00 0.00 C ATOM 393 SG CYS A 25 0.952 5.616 3.193 1.00 0.00 S ATOM 0 H CYS A 25 -1.901 8.522 1.886 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.760 6.015 3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.223 6.881 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.472 7.933 2.727 1.00 0.00 H new ATOM 0 HG CYS A 25 2.087 5.595 2.560 1.00 0.00 H new ATOM 399 N SER A 26 -2.341 8.083 5.320 1.00 0.00 N ATOM 400 CA SER A 26 -2.243 8.792 6.630 1.00 0.00 C ATOM 401 C SER A 26 -2.850 7.932 7.749 1.00 0.00 C ATOM 402 O SER A 26 -3.488 8.447 8.648 1.00 0.00 O ATOM 403 CB SER A 26 -3.047 10.077 6.445 1.00 0.00 C ATOM 404 OG SER A 26 -2.389 11.145 7.116 1.00 0.00 O ATOM 0 H SER A 26 -3.290 7.892 5.000 1.00 0.00 H new ATOM 0 HA SER A 26 -1.210 8.994 6.913 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.148 10.306 5.384 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.054 9.949 6.841 1.00 0.00 H new ATOM 0 HG SER A 26 -2.902 11.971 6.998 1.00 0.00 H new ATOM 410 N GLY A 27 -2.662 6.626 7.707 1.00 0.00 N ATOM 411 CA GLY A 27 -3.236 5.757 8.772 1.00 0.00 C ATOM 412 C GLY A 27 -2.293 4.579 9.043 1.00 0.00 C ATOM 413 O GLY A 27 -1.983 3.816 8.147 1.00 0.00 O ATOM 0 H GLY A 27 -2.138 6.136 6.982 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.384 6.334 9.685 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.215 5.388 8.466 1.00 0.00 H new ATOM 417 N ARG A 28 -1.841 4.408 10.272 1.00 0.00 N ATOM 418 CA ARG A 28 -0.923 3.249 10.581 1.00 0.00 C ATOM 419 C ARG A 28 -1.519 1.921 10.060 1.00 0.00 C ATOM 420 O ARG A 28 -0.791 1.014 9.700 1.00 0.00 O ATOM 421 CB ARG A 28 -0.779 3.205 12.114 1.00 0.00 C ATOM 422 CG ARG A 28 -2.137 2.925 12.772 1.00 0.00 C ATOM 423 CD ARG A 28 -2.045 3.212 14.273 1.00 0.00 C ATOM 424 NE ARG A 28 -3.428 3.017 14.787 1.00 0.00 N ATOM 425 CZ ARG A 28 -4.025 3.981 15.433 1.00 0.00 C ATOM 426 NH1 ARG A 28 -4.099 5.172 14.904 1.00 0.00 N ATOM 427 NH2 ARG A 28 -4.548 3.755 16.607 1.00 0.00 N ATOM 0 H ARG A 28 -2.063 5.011 11.064 1.00 0.00 H new ATOM 0 HA ARG A 28 0.043 3.378 10.094 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.065 2.432 12.396 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.381 4.153 12.475 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.908 3.547 12.318 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.427 1.887 12.606 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.343 2.536 14.762 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.694 4.227 14.460 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.909 2.131 14.634 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.690 5.349 13.986 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.565 5.926 15.408 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.490 2.824 17.020 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.014 4.509 17.111 1.00 0.00 H new ATOM 441 N LYS A 29 -2.836 1.800 10.013 1.00 0.00 N ATOM 442 CA LYS A 29 -3.449 0.517 9.507 1.00 0.00 C ATOM 443 C LYS A 29 -2.981 0.226 8.069 1.00 0.00 C ATOM 444 O LYS A 29 -2.837 -0.921 7.694 1.00 0.00 O ATOM 445 CB LYS A 29 -4.979 0.700 9.536 1.00 0.00 C ATOM 446 CG LYS A 29 -5.640 -0.617 9.949 1.00 0.00 C ATOM 447 CD LYS A 29 -5.776 -1.530 8.728 1.00 0.00 C ATOM 448 CE LYS A 29 -5.559 -2.986 9.149 1.00 0.00 C ATOM 449 NZ LYS A 29 -6.741 -3.322 9.991 1.00 0.00 N ATOM 0 H LYS A 29 -3.500 2.520 10.297 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.145 -0.323 10.131 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.249 1.490 10.236 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.338 1.008 8.554 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.045 -1.109 10.718 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.622 -0.423 10.381 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.764 -1.413 8.282 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.048 -1.248 7.968 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.493 -3.642 8.281 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.630 -3.101 9.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.822 -4.355 10.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.625 -2.902 10.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.602 -2.944 9.547 1.00 0.00 H new ATOM 463 N HIS A 30 -2.750 1.246 7.253 1.00 0.00 N ATOM 464 CA HIS A 30 -2.292 0.984 5.831 1.00 0.00 C ATOM 465 C HIS A 30 -1.101 0.008 5.814 1.00 0.00 C ATOM 466 O HIS A 30 -1.017 -0.849 4.953 1.00 0.00 O ATOM 467 CB HIS A 30 -1.863 2.339 5.245 1.00 0.00 C ATOM 468 CG HIS A 30 -1.916 2.272 3.743 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.777 2.147 2.963 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.967 2.309 2.865 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.170 2.112 1.675 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.499 2.208 1.559 1.00 0.00 N ATOM 0 H HIS A 30 -2.856 2.229 7.503 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.095 0.534 5.247 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.520 3.129 5.608 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.854 2.587 5.574 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.006 2.403 3.145 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.494 2.018 0.838 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.049 2.207 0.700 1.00 0.00 H new ATOM 480 N LYS A 31 -0.188 0.116 6.762 1.00 0.00 N ATOM 481 CA LYS A 31 0.979 -0.839 6.777 1.00 0.00 C ATOM 482 C LYS A 31 0.453 -2.266 6.975 1.00 0.00 C ATOM 483 O LYS A 31 0.745 -3.149 6.189 1.00 0.00 O ATOM 484 CB LYS A 31 1.880 -0.431 7.954 1.00 0.00 C ATOM 485 CG LYS A 31 3.336 -0.758 7.620 1.00 0.00 C ATOM 486 CD LYS A 31 3.930 0.365 6.768 1.00 0.00 C ATOM 487 CE LYS A 31 4.544 1.429 7.680 1.00 0.00 C ATOM 488 NZ LYS A 31 5.274 2.347 6.762 1.00 0.00 N ATOM 0 H LYS A 31 -0.198 0.809 7.511 1.00 0.00 H new ATOM 0 HA LYS A 31 1.539 -0.805 5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.773 0.635 8.155 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.576 -0.958 8.858 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.913 -0.876 8.537 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.393 -1.705 7.083 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.690 -0.036 6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.156 0.810 6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.775 1.960 8.240 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.219 0.982 8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.723 3.105 7.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.004 1.815 6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.605 2.763 6.083 1.00 0.00 H new ATOM 502 N GLU A 32 -0.343 -2.500 8.003 1.00 0.00 N ATOM 503 CA GLU A 32 -0.903 -3.885 8.207 1.00 0.00 C ATOM 504 C GLU A 32 -1.750 -4.268 6.982 1.00 0.00 C ATOM 505 O GLU A 32 -1.705 -5.392 6.521 1.00 0.00 O ATOM 506 CB GLU A 32 -1.782 -3.832 9.467 1.00 0.00 C ATOM 507 CG GLU A 32 -0.906 -4.007 10.710 1.00 0.00 C ATOM 508 CD GLU A 32 -0.372 -5.439 10.761 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.182 -6.351 10.793 1.00 0.00 O ATOM 510 OE2 GLU A 32 0.838 -5.600 10.769 1.00 0.00 O ATOM 0 H GLU A 32 -0.624 -1.807 8.696 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.112 -4.626 8.325 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.312 -2.881 9.514 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.538 -4.616 9.429 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.077 -3.299 10.686 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.484 -3.791 11.609 1.00 0.00 H new ATOM 517 N ASN A 33 -2.513 -3.334 6.438 1.00 0.00 N ATOM 518 CA ASN A 33 -3.347 -3.654 5.222 1.00 0.00 C ATOM 519 C ASN A 33 -2.454 -4.216 4.101 1.00 0.00 C ATOM 520 O ASN A 33 -2.845 -5.123 3.392 1.00 0.00 O ATOM 521 CB ASN A 33 -3.990 -2.332 4.769 1.00 0.00 C ATOM 522 CG ASN A 33 -5.234 -2.046 5.618 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.832 -2.957 6.159 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.659 -0.815 5.761 1.00 0.00 N ATOM 0 H ASN A 33 -2.593 -2.376 6.779 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.105 -4.403 5.452 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.275 -1.516 4.868 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.263 -2.391 3.715 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.488 -0.624 6.324 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.161 -0.048 5.309 1.00 0.00 H new ATOM 531 N VAL A 34 -1.252 -3.689 3.935 1.00 0.00 N ATOM 532 CA VAL A 34 -0.349 -4.220 2.850 1.00 0.00 C ATOM 533 C VAL A 34 -0.083 -5.721 3.077 1.00 0.00 C ATOM 534 O VAL A 34 -0.029 -6.486 2.133 1.00 0.00 O ATOM 535 CB VAL A 34 0.957 -3.400 2.928 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.020 -3.976 1.976 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.649 -1.953 2.532 1.00 0.00 C ATOM 0 H VAL A 34 -0.864 -2.928 4.493 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.801 -4.122 1.863 1.00 0.00 H new ATOM 0 HB VAL A 34 1.347 -3.443 3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.932 -3.383 2.047 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.236 -5.008 2.253 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.646 -3.946 0.952 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.562 -1.360 2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.256 -1.930 1.515 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.091 -1.538 3.216 1.00 0.00 H new ATOM 547 N LYS A 35 0.071 -6.157 4.316 1.00 0.00 N ATOM 548 CA LYS A 35 0.319 -7.627 4.562 1.00 0.00 C ATOM 549 C LYS A 35 -0.825 -8.449 3.952 1.00 0.00 C ATOM 550 O LYS A 35 -0.595 -9.470 3.332 1.00 0.00 O ATOM 551 CB LYS A 35 0.364 -7.826 6.085 1.00 0.00 C ATOM 552 CG LYS A 35 0.751 -9.273 6.401 1.00 0.00 C ATOM 553 CD LYS A 35 2.262 -9.361 6.627 1.00 0.00 C ATOM 554 CE LYS A 35 2.564 -9.206 8.120 1.00 0.00 C ATOM 555 NZ LYS A 35 2.522 -10.590 8.666 1.00 0.00 N ATOM 0 H LYS A 35 0.037 -5.573 5.151 1.00 0.00 H new ATOM 0 HA LYS A 35 1.253 -7.954 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.085 -7.140 6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.608 -7.595 6.521 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.219 -9.617 7.288 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.457 -9.927 5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.639 -10.318 6.266 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.772 -8.583 6.059 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.540 -8.748 8.280 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.828 -8.567 8.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.720 -10.567 9.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.579 -10.998 8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.238 -11.174 8.188 1.00 0.00 H new ATOM 569 N ASP A 36 -2.057 -8.003 4.103 1.00 0.00 N ATOM 570 CA ASP A 36 -3.203 -8.769 3.496 1.00 0.00 C ATOM 571 C ASP A 36 -3.019 -8.876 1.968 1.00 0.00 C ATOM 572 O ASP A 36 -3.459 -9.835 1.362 1.00 0.00 O ATOM 573 CB ASP A 36 -4.483 -7.983 3.818 1.00 0.00 C ATOM 574 CG ASP A 36 -5.701 -8.764 3.321 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.517 -8.175 2.631 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.797 -9.937 3.640 1.00 0.00 O ATOM 0 H ASP A 36 -2.316 -7.157 4.611 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.253 -9.781 3.898 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.559 -7.816 4.892 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.449 -7.002 3.344 1.00 0.00 H new ATOM 581 N TYR A 37 -2.375 -7.907 1.335 1.00 0.00 N ATOM 582 CA TYR A 37 -2.186 -7.996 -0.157 1.00 0.00 C ATOM 583 C TYR A 37 -1.217 -9.137 -0.504 1.00 0.00 C ATOM 584 O TYR A 37 -1.534 -9.992 -1.311 1.00 0.00 O ATOM 585 CB TYR A 37 -1.604 -6.648 -0.613 1.00 0.00 C ATOM 586 CG TYR A 37 -1.503 -6.626 -2.120 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.573 -6.148 -2.885 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.339 -7.082 -2.750 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.480 -6.126 -4.282 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.246 -7.061 -4.147 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.316 -6.583 -4.913 1.00 0.00 C ATOM 592 OH TYR A 37 -1.224 -6.562 -6.289 1.00 0.00 O ATOM 0 H TYR A 37 -1.981 -7.077 1.778 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.132 -8.203 -0.658 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.238 -5.831 -0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.620 -6.496 -0.170 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.470 -5.796 -2.398 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.487 -7.450 -2.159 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.305 -5.757 -4.873 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.651 -7.414 -4.634 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.351 -6.912 -6.564 1.00 0.00 H new ATOM 602 N TYR A 38 -0.040 -9.168 0.096 1.00 0.00 N ATOM 603 CA TYR A 38 0.921 -10.278 -0.223 1.00 0.00 C ATOM 604 C TYR A 38 0.875 -11.400 0.838 1.00 0.00 C ATOM 605 O TYR A 38 1.830 -12.136 0.991 1.00 0.00 O ATOM 606 CB TYR A 38 2.323 -9.636 -0.313 1.00 0.00 C ATOM 607 CG TYR A 38 2.787 -9.104 1.031 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.622 -7.746 1.341 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.400 -9.958 1.958 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.063 -7.249 2.572 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.839 -9.459 3.190 1.00 0.00 C ATOM 612 CZ TYR A 38 3.669 -8.105 3.497 1.00 0.00 C ATOM 613 OH TYR A 38 4.103 -7.613 4.711 1.00 0.00 O ATOM 0 H TYR A 38 0.289 -8.485 0.779 1.00 0.00 H new ATOM 0 HA TYR A 38 0.654 -10.758 -1.165 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.038 -10.374 -0.678 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.305 -8.823 -1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.154 -7.083 0.628 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.534 -11.003 1.721 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.935 -6.203 2.808 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.309 -10.120 3.904 1.00 0.00 H new ATOM 0 HH TYR A 38 3.538 -6.858 4.979 1.00 0.00 H new ATOM 623 N GLN A 39 -0.225 -11.565 1.555 1.00 0.00 N ATOM 624 CA GLN A 39 -0.281 -12.671 2.579 1.00 0.00 C ATOM 625 C GLN A 39 -0.209 -14.034 1.875 1.00 0.00 C ATOM 626 O GLN A 39 0.469 -14.935 2.331 1.00 0.00 O ATOM 627 CB GLN A 39 -1.621 -12.526 3.321 1.00 0.00 C ATOM 628 CG GLN A 39 -1.691 -13.551 4.455 1.00 0.00 C ATOM 629 CD GLN A 39 -0.726 -13.142 5.575 1.00 0.00 C ATOM 630 OE1 GLN A 39 -0.966 -12.173 6.269 1.00 0.00 O ATOM 631 NE2 GLN A 39 0.364 -13.839 5.788 1.00 0.00 N ATOM 0 H GLN A 39 -1.067 -10.995 1.478 1.00 0.00 H new ATOM 0 HA GLN A 39 0.555 -12.607 3.275 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.719 -11.517 3.722 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.450 -12.676 2.629 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.708 -13.613 4.842 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.432 -14.541 4.081 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.570 -14.653 5.209 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.006 -13.567 6.533 1.00 0.00 H new ATOM 640 N LYS A 40 -0.895 -14.189 0.764 1.00 0.00 N ATOM 641 CA LYS A 40 -0.858 -15.492 0.030 1.00 0.00 C ATOM 642 C LYS A 40 -0.373 -15.300 -1.421 1.00 0.00 C ATOM 643 O LYS A 40 -0.712 -16.080 -2.291 1.00 0.00 O ATOM 644 CB LYS A 40 -2.302 -15.967 0.029 1.00 0.00 C ATOM 645 CG LYS A 40 -2.570 -16.812 1.276 1.00 0.00 C ATOM 646 CD LYS A 40 -4.077 -17.032 1.430 1.00 0.00 C ATOM 647 CE LYS A 40 -4.663 -15.943 2.330 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.028 -15.693 1.791 1.00 0.00 N ATOM 0 H LYS A 40 -1.477 -13.469 0.337 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.174 -16.200 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.976 -15.111 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.501 -16.553 -0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.058 -17.771 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.173 -16.312 2.159 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.560 -17.010 0.453 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.270 -18.015 1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.702 -16.269 3.369 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.056 -15.038 2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.495 -14.956 2.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.959 -15.378 0.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.585 -16.570 1.837 1.00 0.00 H new ATOM 662 N TRP A 41 0.409 -14.275 -1.698 1.00 0.00 N ATOM 663 CA TRP A 41 0.892 -14.062 -3.110 1.00 0.00 C ATOM 664 C TRP A 41 1.797 -15.226 -3.543 1.00 0.00 C ATOM 665 O TRP A 41 1.717 -15.687 -4.666 1.00 0.00 O ATOM 666 CB TRP A 41 1.686 -12.741 -3.108 1.00 0.00 C ATOM 667 CG TRP A 41 2.055 -12.347 -4.508 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.282 -12.525 -5.608 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.275 -11.699 -4.971 1.00 0.00 C ATOM 670 NE1 TRP A 41 1.953 -12.032 -6.712 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.185 -11.513 -6.371 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.442 -11.262 -4.317 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.216 -10.912 -7.096 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.480 -10.657 -5.045 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.367 -10.483 -6.431 1.00 0.00 C ATOM 0 H TRP A 41 0.730 -13.585 -1.019 1.00 0.00 H new ATOM 0 HA TRP A 41 0.057 -14.018 -3.809 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.091 -11.953 -2.647 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.588 -12.853 -2.506 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.302 -12.978 -5.620 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.582 -12.050 -7.662 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.540 -11.392 -3.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.124 -10.780 -8.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.371 -10.324 -4.533 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.169 -10.018 -6.984 1.00 0.00 H new ATOM 686 N MET A 42 2.659 -15.707 -2.668 1.00 0.00 N ATOM 687 CA MET A 42 3.560 -16.840 -3.054 1.00 0.00 C ATOM 688 C MET A 42 4.030 -17.615 -1.809 1.00 0.00 C ATOM 689 O MET A 42 3.834 -18.812 -1.714 1.00 0.00 O ATOM 690 CB MET A 42 4.751 -16.181 -3.759 1.00 0.00 C ATOM 691 CG MET A 42 4.675 -16.446 -5.264 1.00 0.00 C ATOM 692 SD MET A 42 5.865 -15.390 -6.127 1.00 0.00 S ATOM 693 CE MET A 42 4.706 -14.086 -6.606 1.00 0.00 C ATOM 0 H MET A 42 2.774 -15.365 -1.714 1.00 0.00 H new ATOM 0 HA MET A 42 3.052 -17.561 -3.694 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.749 -15.108 -3.569 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.685 -16.574 -3.358 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.888 -17.495 -5.470 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.667 -16.248 -5.628 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.165 -13.112 -6.440 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.454 -14.193 -7.661 1.00 0.00 H new ATOM 0 HE3 MET A 42 3.799 -14.167 -6.006 1.00 0.00 H new ATOM 703 N GLU A 43 4.651 -16.948 -0.856 1.00 0.00 N ATOM 704 CA GLU A 43 5.127 -17.664 0.368 1.00 0.00 C ATOM 705 C GLU A 43 4.583 -16.984 1.637 1.00 0.00 C ATOM 706 O GLU A 43 3.754 -16.097 1.561 1.00 0.00 O ATOM 707 CB GLU A 43 6.659 -17.585 0.314 1.00 0.00 C ATOM 708 CG GLU A 43 7.118 -16.122 0.334 1.00 0.00 C ATOM 709 CD GLU A 43 8.613 -16.061 0.656 1.00 0.00 C ATOM 710 OE1 GLU A 43 9.349 -15.514 -0.150 1.00 0.00 O ATOM 711 OE2 GLU A 43 8.995 -16.560 1.700 1.00 0.00 O ATOM 0 H GLU A 43 4.845 -15.947 -0.877 1.00 0.00 H new ATOM 0 HA GLU A 43 4.780 -18.697 0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.087 -18.119 1.162 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.024 -18.075 -0.589 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.924 -15.655 -0.632 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.552 -15.562 1.078 1.00 0.00 H new ATOM 718 N GLU A 44 5.041 -17.392 2.805 1.00 0.00 N ATOM 719 CA GLU A 44 4.537 -16.758 4.070 1.00 0.00 C ATOM 720 C GLU A 44 5.501 -15.660 4.560 1.00 0.00 C ATOM 721 O GLU A 44 5.069 -14.667 5.114 1.00 0.00 O ATOM 722 CB GLU A 44 4.449 -17.890 5.102 1.00 0.00 C ATOM 723 CG GLU A 44 3.230 -17.669 6.001 1.00 0.00 C ATOM 724 CD GLU A 44 2.040 -18.455 5.450 1.00 0.00 C ATOM 725 OE1 GLU A 44 1.354 -19.085 6.238 1.00 0.00 O ATOM 726 OE2 GLU A 44 1.833 -18.413 4.247 1.00 0.00 O ATOM 0 H GLU A 44 5.735 -18.129 2.934 1.00 0.00 H new ATOM 0 HA GLU A 44 3.571 -16.280 3.911 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.371 -18.852 4.596 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.357 -17.919 5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.452 -17.991 7.018 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.988 -16.607 6.048 1.00 0.00 H new ATOM 733 N GLN A 45 6.797 -15.819 4.366 1.00 0.00 N ATOM 734 CA GLN A 45 7.755 -14.761 4.835 1.00 0.00 C ATOM 735 C GLN A 45 8.048 -13.769 3.698 1.00 0.00 C ATOM 736 O GLN A 45 8.900 -14.012 2.866 1.00 0.00 O ATOM 737 CB GLN A 45 9.037 -15.496 5.249 1.00 0.00 C ATOM 738 CG GLN A 45 9.812 -14.646 6.258 1.00 0.00 C ATOM 739 CD GLN A 45 10.819 -15.530 7.006 1.00 0.00 C ATOM 740 OE1 GLN A 45 10.693 -15.731 8.197 1.00 0.00 O ATOM 741 NE2 GLN A 45 11.821 -16.071 6.357 1.00 0.00 N ATOM 0 H GLN A 45 7.225 -16.624 3.910 1.00 0.00 H new ATOM 0 HA GLN A 45 7.342 -14.189 5.666 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.789 -16.463 5.687 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.655 -15.692 4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.333 -13.838 5.745 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.123 -14.183 6.965 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.930 -15.904 5.357 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.492 -16.659 6.852 1.00 0.00 H new ATOM 750 N ALA A 46 7.351 -12.650 3.658 1.00 0.00 N ATOM 751 CA ALA A 46 7.597 -11.651 2.574 1.00 0.00 C ATOM 752 C ALA A 46 7.504 -10.227 3.141 1.00 0.00 C ATOM 753 O ALA A 46 6.567 -9.502 2.859 1.00 0.00 O ATOM 754 CB ALA A 46 6.492 -11.900 1.547 1.00 0.00 C ATOM 0 H ALA A 46 6.627 -12.392 4.329 1.00 0.00 H new ATOM 0 HA ALA A 46 8.588 -11.751 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.604 -11.203 0.716 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.564 -12.922 1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.519 -11.752 2.016 1.00 0.00 H new ATOM 760 N GLN A 47 8.471 -9.815 3.935 1.00 0.00 N ATOM 761 CA GLN A 47 8.431 -8.434 4.507 1.00 0.00 C ATOM 762 C GLN A 47 9.683 -7.638 4.092 1.00 0.00 C ATOM 763 O GLN A 47 10.168 -6.813 4.844 1.00 0.00 O ATOM 764 CB GLN A 47 8.397 -8.630 6.023 1.00 0.00 C ATOM 765 CG GLN A 47 7.459 -7.594 6.649 1.00 0.00 C ATOM 766 CD GLN A 47 6.805 -8.188 7.902 1.00 0.00 C ATOM 767 OE1 GLN A 47 5.748 -8.782 7.821 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.388 -8.056 9.069 1.00 0.00 N ATOM 0 H GLN A 47 9.279 -10.375 4.207 1.00 0.00 H new ATOM 0 HA GLN A 47 7.570 -7.870 4.149 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.056 -9.637 6.263 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.400 -8.526 6.437 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.016 -6.693 6.908 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.694 -7.300 5.931 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.275 -7.558 9.142 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.954 -8.451 9.903 1.00 0.00 H new ATOM 777 N SER A 48 10.203 -7.864 2.901 1.00 0.00 N ATOM 778 CA SER A 48 11.411 -7.099 2.453 1.00 0.00 C ATOM 779 C SER A 48 11.001 -6.065 1.392 1.00 0.00 C ATOM 780 O SER A 48 11.313 -4.896 1.508 1.00 0.00 O ATOM 781 CB SER A 48 12.361 -8.140 1.854 1.00 0.00 C ATOM 782 OG SER A 48 12.321 -9.321 2.644 1.00 0.00 O ATOM 0 H SER A 48 9.843 -8.541 2.228 1.00 0.00 H new ATOM 0 HA SER A 48 11.885 -6.557 3.272 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.072 -8.365 0.827 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.377 -7.746 1.820 1.00 0.00 H new ATOM 0 HG SER A 48 12.927 -9.990 2.263 1.00 0.00 H new ATOM 788 N LEU A 49 10.292 -6.485 0.360 1.00 0.00 N ATOM 789 CA LEU A 49 9.856 -5.502 -0.700 1.00 0.00 C ATOM 790 C LEU A 49 8.952 -4.395 -0.109 1.00 0.00 C ATOM 791 O LEU A 49 8.830 -3.335 -0.693 1.00 0.00 O ATOM 792 CB LEU A 49 9.089 -6.307 -1.770 1.00 0.00 C ATOM 793 CG LEU A 49 7.852 -6.983 -1.149 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.610 -6.659 -1.984 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.054 -8.505 -1.110 1.00 0.00 C ATOM 0 H LEU A 49 10.000 -7.450 0.206 1.00 0.00 H new ATOM 0 HA LEU A 49 10.725 -5.001 -1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.782 -5.646 -2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.744 -7.062 -2.205 1.00 0.00 H new ATOM 0 HG LEU A 49 7.716 -6.609 -0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.738 -7.140 -1.541 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.458 -5.580 -2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.749 -7.027 -3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.176 -8.977 -0.670 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.197 -8.879 -2.124 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.932 -8.740 -0.509 1.00 0.00 H new ATOM 807 N ILE A 50 8.322 -4.612 1.036 1.00 0.00 N ATOM 808 CA ILE A 50 7.445 -3.532 1.616 1.00 0.00 C ATOM 809 C ILE A 50 8.318 -2.458 2.289 1.00 0.00 C ATOM 810 O ILE A 50 8.233 -1.292 1.953 1.00 0.00 O ATOM 811 CB ILE A 50 6.540 -4.213 2.659 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.712 -5.323 1.986 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.602 -3.178 3.291 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.822 -4.738 0.882 1.00 0.00 C ATOM 0 H ILE A 50 8.377 -5.472 1.581 1.00 0.00 H new ATOM 0 HA ILE A 50 6.851 -3.044 0.843 1.00 0.00 H new ATOM 0 HB ILE A 50 7.163 -4.653 3.438 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.378 -6.075 1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.094 -5.826 2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.965 -3.667 4.028 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.192 -2.402 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.981 -2.728 2.516 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.245 -5.538 0.418 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.142 -4.003 1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.446 -4.257 0.129 1.00 0.00 H new ATOM 826 N ASP A 51 9.156 -2.837 3.234 1.00 0.00 N ATOM 827 CA ASP A 51 10.028 -1.811 3.917 1.00 0.00 C ATOM 828 C ASP A 51 10.890 -1.061 2.884 1.00 0.00 C ATOM 829 O ASP A 51 11.127 0.125 3.019 1.00 0.00 O ATOM 830 CB ASP A 51 10.931 -2.578 4.897 1.00 0.00 C ATOM 831 CG ASP A 51 10.237 -2.684 6.255 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.034 -2.890 6.269 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.919 -2.557 7.258 1.00 0.00 O ATOM 0 H ASP A 51 9.275 -3.796 3.559 1.00 0.00 H new ATOM 0 HA ASP A 51 9.419 -1.071 4.437 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.145 -3.573 4.508 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.887 -2.065 5.004 1.00 0.00 H new ATOM 838 N LYS A 52 11.363 -1.737 1.853 1.00 0.00 N ATOM 839 CA LYS A 52 12.212 -1.030 0.824 1.00 0.00 C ATOM 840 C LYS A 52 11.346 -0.107 -0.053 1.00 0.00 C ATOM 841 O LYS A 52 11.797 0.944 -0.471 1.00 0.00 O ATOM 842 CB LYS A 52 12.862 -2.124 -0.038 1.00 0.00 C ATOM 843 CG LYS A 52 14.278 -1.692 -0.425 1.00 0.00 C ATOM 844 CD LYS A 52 15.266 -2.149 0.652 1.00 0.00 C ATOM 845 CE LYS A 52 15.319 -3.679 0.682 1.00 0.00 C ATOM 846 NZ LYS A 52 16.602 -4.005 1.366 1.00 0.00 N ATOM 0 H LYS A 52 11.202 -2.729 1.680 1.00 0.00 H new ATOM 0 HA LYS A 52 12.965 -0.407 1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.894 -3.064 0.512 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.266 -2.299 -0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.550 -2.123 -1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.321 -0.609 -0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 52 16.257 -1.744 0.446 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.961 -1.766 1.626 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.467 -4.093 1.222 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.291 -4.095 -0.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.711 -5.038 1.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.395 -3.603 0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.597 -3.602 2.325 1.00 0.00 H new ATOM 860 N THR A 53 10.110 -0.477 -0.338 1.00 0.00 N ATOM 861 CA THR A 53 9.246 0.411 -1.193 1.00 0.00 C ATOM 862 C THR A 53 8.510 1.438 -0.316 1.00 0.00 C ATOM 863 O THR A 53 8.373 2.587 -0.692 1.00 0.00 O ATOM 864 CB THR A 53 8.241 -0.511 -1.899 1.00 0.00 C ATOM 865 OG1 THR A 53 8.946 -1.501 -2.635 1.00 0.00 O ATOM 866 CG2 THR A 53 7.370 0.311 -2.849 1.00 0.00 C ATOM 0 H THR A 53 9.670 -1.341 -0.021 1.00 0.00 H new ATOM 0 HA THR A 53 9.842 0.968 -1.916 1.00 0.00 H new ATOM 0 HB THR A 53 7.606 -0.993 -1.156 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.228 -2.219 -2.031 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.658 -0.345 -3.349 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.829 1.069 -2.283 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.001 0.796 -3.594 1.00 0.00 H new