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 -133:sc= 0.271 USER MOD Set 1.2: A 9 CYS SG : rot 150:sc= 0.625 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -0.544 K(o=0.6,f=-1.4) USER MOD Set 1.4: A 25 CYS SG : rot 55:sc= 0.119 USER MOD Set 1.5: A 30 HIS : no HD1:sc= 0.128 K(o=0.6,f=-0.13) 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= -0.0975 USER MOD Single : A 12 TYR OH : rot 165:sc= -0.0612 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.68! C(o=-2.7!,f=-2.1!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0176 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 98:sc= 0.947 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.0377) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.115 K(o=-0.12,f=-2.5) 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 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000365) USER MOD Single : A 42 MET CE :methyl -155:sc= -5.75! (180deg=-9.21!) USER MOD Single : A 45 GLN : amide:sc= -0.173 K(o=-0.17,f=-1.4!) 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 97:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.618 11.359 -11.311 1.00 0.00 N ATOM 35 CA LYS A 3 -6.092 10.323 -10.346 1.00 0.00 C ATOM 36 C LYS A 3 -4.941 9.367 -9.987 1.00 0.00 C ATOM 37 O LYS A 3 -4.086 9.089 -10.806 1.00 0.00 O ATOM 38 CB LYS A 3 -7.202 9.574 -11.083 1.00 0.00 C ATOM 39 CG LYS A 3 -8.503 10.376 -10.994 1.00 0.00 C ATOM 40 CD LYS A 3 -9.684 9.474 -11.357 1.00 0.00 C ATOM 41 CE LYS A 3 -10.995 10.185 -11.015 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.982 9.667 -12.003 1.00 0.00 N ATOM 0 HA LYS A 3 -6.446 10.759 -9.412 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.924 9.425 -12.126 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.341 8.585 -10.646 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.630 10.772 -9.987 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.463 11.230 -11.670 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.656 9.231 -12.419 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.616 8.532 -10.813 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.307 9.968 -9.994 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.889 11.267 -11.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.908 10.109 -11.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.661 9.895 -12.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.067 8.635 -11.901 1.00 0.00 H new ATOM 56 N PHE A 4 -4.907 8.866 -8.768 1.00 0.00 N ATOM 57 CA PHE A 4 -3.804 7.936 -8.370 1.00 0.00 C ATOM 58 C PHE A 4 -4.356 6.513 -8.151 1.00 0.00 C ATOM 59 O PHE A 4 -5.545 6.326 -7.979 1.00 0.00 O ATOM 60 CB PHE A 4 -3.248 8.517 -7.062 1.00 0.00 C ATOM 61 CG PHE A 4 -2.141 7.635 -6.533 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.900 7.602 -7.178 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.362 6.846 -5.399 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.122 6.779 -6.689 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.342 6.024 -4.909 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.100 5.991 -5.553 1.00 0.00 C ATOM 0 H PHE A 4 -5.593 9.062 -8.039 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.033 7.855 -9.136 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.870 9.525 -7.234 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.045 8.597 -6.323 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.730 8.211 -8.053 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.320 6.872 -4.902 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.080 6.752 -7.187 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.513 5.415 -4.034 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.688 5.357 -5.174 1.00 0.00 H new ATOM 76 N TYR A 5 -3.498 5.509 -8.157 1.00 0.00 N ATOM 77 CA TYR A 5 -3.977 4.108 -7.952 1.00 0.00 C ATOM 78 C TYR A 5 -3.152 3.422 -6.850 1.00 0.00 C ATOM 79 O TYR A 5 -1.947 3.581 -6.788 1.00 0.00 O ATOM 80 CB TYR A 5 -3.747 3.415 -9.298 1.00 0.00 C ATOM 81 CG TYR A 5 -4.464 2.085 -9.321 1.00 0.00 C ATOM 82 CD1 TYR A 5 -4.017 1.030 -8.516 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.578 1.907 -10.150 1.00 0.00 C ATOM 84 CE1 TYR A 5 -4.683 -0.200 -8.540 1.00 0.00 C ATOM 85 CE2 TYR A 5 -6.244 0.677 -10.173 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.798 -0.377 -9.369 1.00 0.00 C ATOM 87 OH TYR A 5 -6.455 -1.589 -9.392 1.00 0.00 O ATOM 0 H TYR A 5 -2.492 5.606 -8.295 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.021 4.068 -7.641 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.109 4.047 -10.109 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.680 3.266 -9.462 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.158 1.166 -7.876 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.923 2.720 -10.772 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.337 -1.013 -7.919 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.104 0.541 -10.812 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.207 -1.542 -10.019 1.00 0.00 H new ATOM 97 N CYS A 6 -3.784 2.653 -5.984 1.00 0.00 N ATOM 98 CA CYS A 6 -3.019 1.958 -4.903 1.00 0.00 C ATOM 99 C CYS A 6 -3.160 0.435 -5.058 1.00 0.00 C ATOM 100 O CYS A 6 -4.146 -0.143 -4.642 1.00 0.00 O ATOM 101 CB CYS A 6 -3.656 2.423 -3.590 1.00 0.00 C ATOM 102 SG CYS A 6 -2.718 1.751 -2.194 1.00 0.00 S ATOM 0 H CYS A 6 -4.789 2.481 -5.984 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.955 2.190 -4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.667 3.512 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.693 2.091 -3.539 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.540 1.252 -1.319 1.00 0.00 H new ATOM 107 N ASP A 7 -2.185 -0.226 -5.658 1.00 0.00 N ATOM 108 CA ASP A 7 -2.289 -1.727 -5.833 1.00 0.00 C ATOM 109 C ASP A 7 -2.603 -2.413 -4.489 1.00 0.00 C ATOM 110 O ASP A 7 -3.340 -3.381 -4.447 1.00 0.00 O ATOM 111 CB ASP A 7 -0.930 -2.207 -6.371 1.00 0.00 C ATOM 112 CG ASP A 7 0.183 -1.808 -5.402 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.809 -2.698 -4.849 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.393 -0.619 -5.228 1.00 0.00 O ATOM 0 H ASP A 7 -1.335 0.198 -6.029 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.096 -1.979 -6.521 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.942 -3.289 -6.500 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.743 -1.771 -7.353 1.00 0.00 H new ATOM 119 N TYR A 8 -2.066 -1.918 -3.389 1.00 0.00 N ATOM 120 CA TYR A 8 -2.368 -2.561 -2.059 1.00 0.00 C ATOM 121 C TYR A 8 -3.872 -2.441 -1.737 1.00 0.00 C ATOM 122 O TYR A 8 -4.433 -3.298 -1.081 1.00 0.00 O ATOM 123 CB TYR A 8 -1.541 -1.808 -1.001 1.00 0.00 C ATOM 124 CG TYR A 8 -0.070 -1.932 -1.323 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.629 -0.834 -1.838 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.593 -3.146 -1.108 1.00 0.00 C ATOM 127 CE1 TYR A 8 1.992 -0.949 -2.138 1.00 0.00 C ATOM 128 CE2 TYR A 8 1.957 -3.261 -1.408 1.00 0.00 C ATOM 129 CZ TYR A 8 2.656 -2.162 -1.923 1.00 0.00 C ATOM 130 OH TYR A 8 3.999 -2.277 -2.218 1.00 0.00 O ATOM 0 H TYR A 8 -1.443 -1.111 -3.354 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.115 -3.621 -2.074 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.831 -0.758 -0.978 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.742 -2.216 -0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.117 0.102 -2.004 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.054 -3.993 -0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.531 -0.102 -2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.469 -4.197 -1.242 1.00 0.00 H new ATOM 0 HH TYR A 8 4.303 -3.185 -2.009 1.00 0.00 H new ATOM 140 N CYS A 9 -4.533 -1.390 -2.191 1.00 0.00 N ATOM 141 CA CYS A 9 -5.999 -1.241 -1.900 1.00 0.00 C ATOM 142 C CYS A 9 -6.875 -1.686 -3.093 1.00 0.00 C ATOM 143 O CYS A 9 -8.076 -1.809 -2.952 1.00 0.00 O ATOM 144 CB CYS A 9 -6.212 0.253 -1.625 1.00 0.00 C ATOM 145 SG CYS A 9 -5.596 0.658 0.024 1.00 0.00 S ATOM 0 H CYS A 9 -4.122 -0.638 -2.745 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.289 -1.869 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.692 0.849 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.271 0.500 -1.700 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.183 1.890 0.042 1.00 0.00 H new ATOM 150 N ASP A 10 -6.309 -1.921 -4.271 1.00 0.00 N ATOM 151 CA ASP A 10 -7.145 -2.342 -5.444 1.00 0.00 C ATOM 152 C ASP A 10 -8.244 -1.300 -5.710 1.00 0.00 C ATOM 153 O ASP A 10 -9.373 -1.646 -6.006 1.00 0.00 O ATOM 154 CB ASP A 10 -7.760 -3.693 -5.059 1.00 0.00 C ATOM 155 CG ASP A 10 -8.007 -4.520 -6.322 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.674 -5.693 -6.313 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.527 -3.965 -7.276 1.00 0.00 O ATOM 0 H ASP A 10 -5.310 -1.838 -4.461 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.553 -2.424 -6.355 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.092 -4.230 -4.385 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.697 -3.539 -4.524 1.00 0.00 H new ATOM 162 N THR A 11 -7.924 -0.026 -5.609 1.00 0.00 N ATOM 163 CA THR A 11 -8.949 1.031 -5.857 1.00 0.00 C ATOM 164 C THR A 11 -8.315 2.215 -6.603 1.00 0.00 C ATOM 165 O THR A 11 -7.114 2.255 -6.795 1.00 0.00 O ATOM 166 CB THR A 11 -9.438 1.457 -4.467 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.422 2.472 -4.605 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.266 1.993 -3.637 1.00 0.00 C ATOM 0 H THR A 11 -6.996 0.321 -5.365 1.00 0.00 H new ATOM 0 HA THR A 11 -9.772 0.672 -6.476 1.00 0.00 H new ATOM 0 HB THR A 11 -9.867 0.593 -3.960 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.737 2.745 -3.718 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.625 2.293 -2.652 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.512 1.214 -3.527 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.827 2.854 -4.141 1.00 0.00 H new ATOM 176 N TYR A 12 -9.108 3.176 -7.028 1.00 0.00 N ATOM 177 CA TYR A 12 -8.536 4.343 -7.763 1.00 0.00 C ATOM 178 C TYR A 12 -8.834 5.650 -7.010 1.00 0.00 C ATOM 179 O TYR A 12 -9.970 5.923 -6.669 1.00 0.00 O ATOM 180 CB TYR A 12 -9.238 4.326 -9.120 1.00 0.00 C ATOM 181 CG TYR A 12 -8.431 5.098 -10.145 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.052 4.880 -10.271 1.00 0.00 C ATOM 183 CD2 TYR A 12 -9.070 6.022 -10.980 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.315 5.585 -11.229 1.00 0.00 C ATOM 185 CE2 TYR A 12 -8.332 6.730 -11.937 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.955 6.512 -12.062 1.00 0.00 C ATOM 187 OH TYR A 12 -6.228 7.206 -13.010 1.00 0.00 O ATOM 0 H TYR A 12 -10.119 3.198 -6.896 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.452 4.283 -7.861 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.372 3.297 -9.454 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.232 4.763 -9.027 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.558 4.167 -9.628 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -10.133 6.189 -10.886 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.253 5.415 -11.326 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.826 7.445 -12.579 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.840 7.619 -13.654 1.00 0.00 H new ATOM 197 N LEU A 13 -7.829 6.464 -6.752 1.00 0.00 N ATOM 198 CA LEU A 13 -8.086 7.755 -6.023 1.00 0.00 C ATOM 199 C LEU A 13 -8.580 8.820 -7.013 1.00 0.00 C ATOM 200 O LEU A 13 -8.540 8.617 -8.213 1.00 0.00 O ATOM 201 CB LEU A 13 -6.746 8.181 -5.398 1.00 0.00 C ATOM 202 CG LEU A 13 -6.450 7.303 -4.180 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.665 6.065 -4.621 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.620 8.097 -3.168 1.00 0.00 C ATOM 0 H LEU A 13 -6.857 6.294 -7.010 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.851 7.636 -5.255 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.944 8.087 -6.131 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.787 9.229 -5.103 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.388 6.994 -3.719 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.454 5.440 -3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.254 5.498 -5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.727 6.374 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.409 7.472 -2.300 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.682 8.406 -3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.177 8.979 -2.853 1.00 0.00 H new ATOM 216 N THR A 14 -9.051 9.951 -6.528 1.00 0.00 N ATOM 217 CA THR A 14 -9.550 11.013 -7.466 1.00 0.00 C ATOM 218 C THR A 14 -8.471 12.086 -7.725 1.00 0.00 C ATOM 219 O THR A 14 -8.416 12.652 -8.801 1.00 0.00 O ATOM 220 CB THR A 14 -10.806 11.623 -6.808 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.424 12.517 -7.722 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.446 12.386 -5.524 1.00 0.00 C ATOM 0 H THR A 14 -9.111 10.182 -5.536 1.00 0.00 H new ATOM 0 HA THR A 14 -9.790 10.590 -8.441 1.00 0.00 H new ATOM 0 HB THR A 14 -11.486 10.812 -6.548 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.223 12.906 -7.309 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.351 12.804 -5.083 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.979 11.704 -4.814 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.752 13.192 -5.762 1.00 0.00 H new ATOM 230 N HIS A 15 -7.615 12.375 -6.762 1.00 0.00 N ATOM 231 CA HIS A 15 -6.561 13.411 -6.988 1.00 0.00 C ATOM 232 C HIS A 15 -5.167 12.770 -6.921 1.00 0.00 C ATOM 233 O HIS A 15 -4.900 11.952 -6.061 1.00 0.00 O ATOM 234 CB HIS A 15 -6.737 14.423 -5.853 1.00 0.00 C ATOM 235 CG HIS A 15 -8.114 15.028 -5.912 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.706 15.417 -7.105 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.029 15.317 -4.929 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.922 15.911 -6.812 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.170 15.874 -5.499 1.00 0.00 N ATOM 0 H HIS A 15 -7.606 11.939 -5.840 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.653 13.881 -7.967 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.587 13.933 -4.891 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.983 15.206 -5.933 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.885 15.139 -3.874 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.614 16.292 -7.548 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.014 16.187 -5.018 1.00 0.00 H new ATOM 247 N ASP A 16 -4.272 13.136 -7.817 1.00 0.00 N ATOM 248 CA ASP A 16 -2.899 12.546 -7.789 1.00 0.00 C ATOM 249 C ASP A 16 -1.870 13.636 -7.454 1.00 0.00 C ATOM 250 O ASP A 16 -1.433 14.367 -8.323 1.00 0.00 O ATOM 251 CB ASP A 16 -2.671 11.997 -9.200 1.00 0.00 C ATOM 252 CG ASP A 16 -1.292 11.336 -9.277 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.241 10.117 -9.281 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.313 12.060 -9.333 1.00 0.00 O ATOM 0 H ASP A 16 -4.437 13.815 -8.560 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.795 11.767 -7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.447 11.273 -9.449 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.740 12.803 -9.930 1.00 0.00 H new ATOM 259 N SER A 17 -1.482 13.756 -6.201 1.00 0.00 N ATOM 260 CA SER A 17 -0.488 14.804 -5.819 1.00 0.00 C ATOM 261 C SER A 17 0.437 14.278 -4.709 1.00 0.00 C ATOM 262 O SER A 17 0.266 13.167 -4.247 1.00 0.00 O ATOM 263 CB SER A 17 -1.331 15.979 -5.314 1.00 0.00 C ATOM 264 OG SER A 17 -1.226 17.059 -6.232 1.00 0.00 O ATOM 0 H SER A 17 -1.813 13.173 -5.432 1.00 0.00 H new ATOM 0 HA SER A 17 0.154 15.093 -6.651 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.373 15.676 -5.209 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.988 16.290 -4.327 1.00 0.00 H new ATOM 0 HG SER A 17 -1.765 17.813 -5.914 1.00 0.00 H new ATOM 270 N PRO A 18 1.391 15.091 -4.306 1.00 0.00 N ATOM 271 CA PRO A 18 2.331 14.669 -3.235 1.00 0.00 C ATOM 272 C PRO A 18 1.625 14.617 -1.867 1.00 0.00 C ATOM 273 O PRO A 18 1.973 13.808 -1.027 1.00 0.00 O ATOM 274 CB PRO A 18 3.412 15.749 -3.255 1.00 0.00 C ATOM 275 CG PRO A 18 2.748 16.951 -3.842 1.00 0.00 C ATOM 276 CD PRO A 18 1.689 16.451 -4.789 1.00 0.00 C ATOM 0 HA PRO A 18 2.732 13.668 -3.396 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.783 15.954 -2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.268 15.439 -3.854 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.306 17.568 -3.060 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.472 17.574 -4.367 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.803 17.085 -4.767 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.048 16.439 -5.818 1.00 0.00 H new ATOM 284 N SER A 19 0.633 15.458 -1.630 1.00 0.00 N ATOM 285 CA SER A 19 -0.076 15.416 -0.304 1.00 0.00 C ATOM 286 C SER A 19 -1.222 14.391 -0.350 1.00 0.00 C ATOM 287 O SER A 19 -1.443 13.671 0.605 1.00 0.00 O ATOM 288 CB SER A 19 -0.631 16.828 -0.063 1.00 0.00 C ATOM 289 OG SER A 19 0.436 17.766 -0.119 1.00 0.00 O ATOM 0 H SER A 19 0.291 16.159 -2.287 1.00 0.00 H new ATOM 0 HA SER A 19 0.599 15.118 0.498 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.383 17.069 -0.814 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.124 16.877 0.908 1.00 0.00 H new ATOM 0 HG SER A 19 0.086 18.669 0.033 1.00 0.00 H new ATOM 295 N VAL A 20 -1.949 14.313 -1.448 1.00 0.00 N ATOM 296 CA VAL A 20 -3.076 13.313 -1.523 1.00 0.00 C ATOM 297 C VAL A 20 -2.517 11.888 -1.365 1.00 0.00 C ATOM 298 O VAL A 20 -3.036 11.102 -0.594 1.00 0.00 O ATOM 299 CB VAL A 20 -3.736 13.483 -2.906 1.00 0.00 C ATOM 300 CG1 VAL A 20 -4.865 12.453 -3.086 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.310 14.901 -3.023 1.00 0.00 C ATOM 0 H VAL A 20 -1.816 14.886 -2.281 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.804 13.476 -0.728 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.987 13.324 -3.682 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.323 12.583 -4.066 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.455 11.446 -3.008 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.618 12.599 -2.311 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.778 15.025 -4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.054 15.058 -2.242 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.507 15.629 -2.910 1.00 0.00 H new ATOM 311 N ARG A 21 -1.464 11.545 -2.084 1.00 0.00 N ATOM 312 CA ARG A 21 -0.890 10.153 -1.948 1.00 0.00 C ATOM 313 C ARG A 21 -0.502 9.893 -0.485 1.00 0.00 C ATOM 314 O ARG A 21 -0.940 8.925 0.109 1.00 0.00 O ATOM 315 CB ARG A 21 0.357 10.094 -2.844 1.00 0.00 C ATOM 316 CG ARG A 21 -0.067 9.901 -4.301 1.00 0.00 C ATOM 317 CD ARG A 21 1.165 9.588 -5.154 1.00 0.00 C ATOM 318 NE ARG A 21 0.919 10.270 -6.454 1.00 0.00 N ATOM 319 CZ ARG A 21 1.794 11.117 -6.922 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.969 10.698 -7.306 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.495 12.385 -7.005 1.00 0.00 N ATOM 0 H ARG A 21 -0.984 12.154 -2.747 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.616 9.396 -2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.935 11.013 -2.741 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.004 9.274 -2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.790 9.089 -4.376 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.559 10.801 -4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.076 9.956 -4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.288 8.513 -5.289 1.00 0.00 H new ATOM 0 HE ARG A 21 0.066 10.075 -6.979 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.204 9.708 -7.240 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.652 11.361 -7.672 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.577 12.713 -6.704 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.179 13.047 -7.371 1.00 0.00 H new ATOM 335 N LYS A 22 0.300 10.757 0.112 1.00 0.00 N ATOM 336 CA LYS A 22 0.678 10.539 1.555 1.00 0.00 C ATOM 337 C LYS A 22 -0.595 10.553 2.413 1.00 0.00 C ATOM 338 O LYS A 22 -0.744 9.749 3.314 1.00 0.00 O ATOM 339 CB LYS A 22 1.611 11.692 1.956 1.00 0.00 C ATOM 340 CG LYS A 22 2.933 11.568 1.197 1.00 0.00 C ATOM 341 CD LYS A 22 3.926 10.755 2.029 1.00 0.00 C ATOM 342 CE LYS A 22 5.072 10.277 1.135 1.00 0.00 C ATOM 343 NZ LYS A 22 6.153 11.283 1.324 1.00 0.00 N ATOM 0 H LYS A 22 0.701 11.586 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 22 1.178 9.582 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.140 12.649 1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.793 11.669 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.768 11.084 0.234 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.340 12.558 0.991 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.317 11.363 2.845 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.423 9.900 2.481 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.406 9.280 1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.762 10.222 0.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.975 11.023 0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.808 12.221 1.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.432 11.308 2.325 1.00 0.00 H new ATOM 357 N THR A 23 -1.537 11.441 2.125 1.00 0.00 N ATOM 358 CA THR A 23 -2.818 11.456 2.925 1.00 0.00 C ATOM 359 C THR A 23 -3.456 10.059 2.847 1.00 0.00 C ATOM 360 O THR A 23 -3.892 9.514 3.844 1.00 0.00 O ATOM 361 CB THR A 23 -3.738 12.511 2.271 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.110 13.798 2.307 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.082 12.560 3.010 1.00 0.00 C ATOM 0 H THR A 23 -1.475 12.141 1.386 1.00 0.00 H new ATOM 0 HA THR A 23 -2.649 11.702 3.973 1.00 0.00 H new ATOM 0 HB THR A 23 -3.915 12.234 1.232 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.683 13.978 1.443 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.726 13.306 2.544 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.562 11.583 2.958 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.914 12.827 4.053 1.00 0.00 H new ATOM 371 N HIS A 24 -3.475 9.460 1.669 1.00 0.00 N ATOM 372 CA HIS A 24 -4.046 8.074 1.546 1.00 0.00 C ATOM 373 C HIS A 24 -3.221 7.110 2.425 1.00 0.00 C ATOM 374 O HIS A 24 -3.761 6.198 3.023 1.00 0.00 O ATOM 375 CB HIS A 24 -3.923 7.682 0.058 1.00 0.00 C ATOM 376 CG HIS A 24 -4.385 6.260 -0.137 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.707 5.931 -0.385 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.706 5.071 -0.084 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.778 4.587 -0.466 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.583 4.015 -0.287 1.00 0.00 N ATOM 0 H HIS A 24 -3.125 9.866 0.801 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.085 8.029 1.873 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.522 8.356 -0.555 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.889 7.786 -0.270 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.483 6.584 -0.487 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.645 4.971 0.090 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.690 4.039 -0.653 1.00 0.00 H new ATOM 388 N CYS A 25 -1.916 7.301 2.504 1.00 0.00 N ATOM 389 CA CYS A 25 -1.073 6.391 3.342 1.00 0.00 C ATOM 390 C CYS A 25 -0.812 7.021 4.721 1.00 0.00 C ATOM 391 O CYS A 25 0.317 7.074 5.175 1.00 0.00 O ATOM 392 CB CYS A 25 0.241 6.242 2.570 1.00 0.00 C ATOM 393 SG CYS A 25 1.087 4.730 3.095 1.00 0.00 S ATOM 0 H CYS A 25 -1.407 8.044 2.025 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.558 5.431 3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.043 6.206 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.879 7.108 2.748 1.00 0.00 H new ATOM 0 HG CYS A 25 0.290 3.714 2.949 1.00 0.00 H new ATOM 399 N SER A 26 -1.839 7.496 5.394 1.00 0.00 N ATOM 400 CA SER A 26 -1.629 8.111 6.738 1.00 0.00 C ATOM 401 C SER A 26 -2.402 7.327 7.809 1.00 0.00 C ATOM 402 O SER A 26 -2.948 7.908 8.729 1.00 0.00 O ATOM 403 CB SER A 26 -2.180 9.531 6.612 1.00 0.00 C ATOM 404 OG SER A 26 -1.339 10.426 7.329 1.00 0.00 O ATOM 0 H SER A 26 -2.806 7.482 5.068 1.00 0.00 H new ATOM 0 HA SER A 26 -0.581 8.104 7.036 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.230 9.822 5.563 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.196 9.575 7.004 1.00 0.00 H new ATOM 0 HG SER A 26 -1.688 11.338 7.249 1.00 0.00 H new ATOM 410 N GLY A 27 -2.459 6.012 7.703 1.00 0.00 N ATOM 411 CA GLY A 27 -3.199 5.215 8.721 1.00 0.00 C ATOM 412 C GLY A 27 -2.440 3.915 9.012 1.00 0.00 C ATOM 413 O GLY A 27 -2.083 3.189 8.102 1.00 0.00 O ATOM 0 H GLY A 27 -2.025 5.468 6.957 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.313 5.794 9.638 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.202 4.989 8.360 1.00 0.00 H new ATOM 417 N ARG A 28 -2.197 3.602 10.270 1.00 0.00 N ATOM 418 CA ARG A 28 -1.464 2.322 10.595 1.00 0.00 C ATOM 419 C ARG A 28 -2.174 1.112 9.945 1.00 0.00 C ATOM 420 O ARG A 28 -1.540 0.123 9.631 1.00 0.00 O ATOM 421 CB ARG A 28 -1.484 2.189 12.128 1.00 0.00 C ATOM 422 CG ARG A 28 -0.718 0.931 12.553 1.00 0.00 C ATOM 423 CD ARG A 28 -1.427 0.277 13.744 1.00 0.00 C ATOM 424 NE ARG A 28 -0.330 -0.176 14.642 1.00 0.00 N ATOM 425 CZ ARG A 28 -0.261 -1.428 15.005 1.00 0.00 C ATOM 426 NH1 ARG A 28 -0.535 -1.768 16.235 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.082 -2.342 14.138 1.00 0.00 N ATOM 0 H ARG A 28 -2.469 4.166 11.075 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.444 2.345 10.211 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.034 3.071 12.584 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.513 2.136 12.484 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.660 0.229 11.721 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.306 1.190 12.823 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.084 0.985 14.249 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.046 -0.561 13.424 1.00 0.00 H new ATOM 0 HE ARG A 28 0.367 0.491 14.973 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.803 -1.055 16.913 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.481 -2.747 16.518 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.296 -2.078 13.176 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.136 -3.320 14.422 1.00 0.00 H new ATOM 441 N LYS A 29 -3.479 1.178 9.740 1.00 0.00 N ATOM 442 CA LYS A 29 -4.192 0.010 9.106 1.00 0.00 C ATOM 443 C LYS A 29 -3.641 -0.256 7.695 1.00 0.00 C ATOM 444 O LYS A 29 -3.566 -1.393 7.268 1.00 0.00 O ATOM 445 CB LYS A 29 -5.681 0.388 9.026 1.00 0.00 C ATOM 446 CG LYS A 29 -6.526 -0.884 8.922 1.00 0.00 C ATOM 447 CD LYS A 29 -7.937 -0.603 9.443 1.00 0.00 C ATOM 448 CE LYS A 29 -7.945 -0.693 10.970 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.117 -2.143 11.269 1.00 0.00 N ATOM 0 H LYS A 29 -4.070 1.974 9.979 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.046 -0.896 9.693 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.970 0.958 9.909 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.859 1.027 8.161 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.570 -1.221 7.886 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.067 -1.687 9.499 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.263 0.387 9.125 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.641 -1.321 9.022 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.016 -0.310 11.393 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.756 -0.103 11.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.649 -2.370 12.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.131 -2.365 11.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.692 -2.708 10.506 1.00 0.00 H new ATOM 463 N HIS A 30 -3.262 0.775 6.955 1.00 0.00 N ATOM 464 CA HIS A 30 -2.726 0.541 5.559 1.00 0.00 C ATOM 465 C HIS A 30 -1.599 -0.510 5.580 1.00 0.00 C ATOM 466 O HIS A 30 -1.508 -1.337 4.692 1.00 0.00 O ATOM 467 CB HIS A 30 -2.174 1.887 5.062 1.00 0.00 C ATOM 468 CG HIS A 30 -2.176 1.900 3.559 1.00 0.00 C ATOM 469 ND1 HIS A 30 -1.020 1.743 2.811 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.193 2.046 2.651 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.369 1.797 1.510 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.685 1.981 1.357 1.00 0.00 N ATOM 0 H HIS A 30 -3.299 1.751 7.250 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.513 0.169 4.904 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.782 2.706 5.445 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.162 2.039 5.437 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.233 2.190 2.903 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.671 1.703 0.691 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.204 2.057 0.482 1.00 0.00 H new ATOM 480 N LYS A 31 -0.747 -0.496 6.590 1.00 0.00 N ATOM 481 CA LYS A 31 0.357 -1.523 6.641 1.00 0.00 C ATOM 482 C LYS A 31 -0.260 -2.925 6.720 1.00 0.00 C ATOM 483 O LYS A 31 0.008 -3.768 5.885 1.00 0.00 O ATOM 484 CB LYS A 31 1.184 -1.231 7.904 1.00 0.00 C ATOM 485 CG LYS A 31 2.635 -1.658 7.674 1.00 0.00 C ATOM 486 CD LYS A 31 3.281 -2.016 9.014 1.00 0.00 C ATOM 487 CE LYS A 31 3.616 -0.733 9.779 1.00 0.00 C ATOM 488 NZ LYS A 31 4.454 -1.179 10.926 1.00 0.00 N ATOM 0 H LYS A 31 -0.766 0.167 7.365 1.00 0.00 H new ATOM 0 HA LYS A 31 0.988 -1.477 5.753 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.140 -0.168 8.143 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.767 -1.767 8.757 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.671 -2.515 7.001 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.191 -0.852 7.194 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.604 -2.636 9.602 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.186 -2.600 8.849 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.154 -0.026 9.148 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.712 -0.230 10.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.725 -0.355 11.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.913 -1.846 11.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.311 -1.648 10.568 1.00 0.00 H new ATOM 502 N GLU A 32 -1.107 -3.179 7.702 1.00 0.00 N ATOM 503 CA GLU A 32 -1.753 -4.539 7.790 1.00 0.00 C ATOM 504 C GLU A 32 -2.542 -4.809 6.495 1.00 0.00 C ATOM 505 O GLU A 32 -2.546 -5.915 5.986 1.00 0.00 O ATOM 506 CB GLU A 32 -2.708 -4.504 8.994 1.00 0.00 C ATOM 507 CG GLU A 32 -1.947 -4.900 10.261 1.00 0.00 C ATOM 508 CD GLU A 32 -2.933 -5.418 11.309 1.00 0.00 C ATOM 509 OE1 GLU A 32 -3.794 -6.203 10.947 1.00 0.00 O ATOM 510 OE2 GLU A 32 -2.811 -5.020 12.455 1.00 0.00 O ATOM 0 H GLU A 32 -1.374 -2.518 8.432 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.011 -5.328 7.912 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.130 -3.506 9.108 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.542 -5.186 8.830 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.209 -5.668 10.029 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.401 -4.042 10.653 1.00 0.00 H new ATOM 517 N ASN A 33 -3.200 -3.801 5.947 1.00 0.00 N ATOM 518 CA ASN A 33 -3.973 -4.013 4.669 1.00 0.00 C ATOM 519 C ASN A 33 -3.045 -4.570 3.575 1.00 0.00 C ATOM 520 O ASN A 33 -3.444 -5.416 2.797 1.00 0.00 O ATOM 521 CB ASN A 33 -4.515 -2.634 4.251 1.00 0.00 C ATOM 522 CG ASN A 33 -5.789 -2.321 5.047 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.979 -2.837 6.131 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.679 -1.492 4.557 1.00 0.00 N ATOM 0 H ASN A 33 -3.235 -2.854 6.324 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.783 -4.728 4.812 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.763 -1.866 4.432 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.730 -2.625 3.182 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.526 -1.283 5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.524 -1.056 3.648 1.00 0.00 H new ATOM 531 N VAL A 34 -1.808 -4.109 3.507 1.00 0.00 N ATOM 532 CA VAL A 34 -0.875 -4.643 2.449 1.00 0.00 C ATOM 533 C VAL A 34 -0.629 -6.145 2.679 1.00 0.00 C ATOM 534 O VAL A 34 -0.528 -6.903 1.732 1.00 0.00 O ATOM 535 CB VAL A 34 0.436 -3.843 2.568 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.482 -4.386 1.582 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.144 -2.377 2.245 1.00 0.00 C ATOM 0 H VAL A 34 -1.411 -3.401 4.125 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.297 -4.533 1.450 1.00 0.00 H new ATOM 0 HB VAL A 34 0.829 -3.936 3.580 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.404 -3.812 1.676 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.683 -5.434 1.805 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.103 -4.298 0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.063 -1.797 2.325 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.247 -2.299 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.592 -1.989 2.949 1.00 0.00 H new ATOM 547 N LYS A 35 -0.539 -6.591 3.922 1.00 0.00 N ATOM 548 CA LYS A 35 -0.308 -8.066 4.174 1.00 0.00 C ATOM 549 C LYS A 35 -1.355 -8.895 3.413 1.00 0.00 C ATOM 550 O LYS A 35 -1.036 -9.913 2.829 1.00 0.00 O ATOM 551 CB LYS A 35 -0.458 -8.287 5.688 1.00 0.00 C ATOM 552 CG LYS A 35 -0.139 -9.746 6.026 1.00 0.00 C ATOM 553 CD LYS A 35 -0.113 -9.923 7.545 1.00 0.00 C ATOM 554 CE LYS A 35 0.218 -11.379 7.882 1.00 0.00 C ATOM 555 NZ LYS A 35 1.123 -11.303 9.063 1.00 0.00 N ATOM 0 H LYS A 35 -0.614 -6.011 4.758 1.00 0.00 H new ATOM 0 HA LYS A 35 0.680 -8.375 3.831 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.213 -7.622 6.231 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.473 -8.043 6.003 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.887 -10.405 5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.824 -10.027 5.600 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.629 -9.258 7.987 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.079 -9.650 7.970 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.684 -11.946 8.111 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.704 -11.878 7.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.395 -12.264 9.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.976 -10.763 8.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.631 -10.829 9.847 1.00 0.00 H new ATOM 569 N ASP A 36 -2.598 -8.454 3.393 1.00 0.00 N ATOM 570 CA ASP A 36 -3.649 -9.224 2.637 1.00 0.00 C ATOM 571 C ASP A 36 -3.245 -9.369 1.157 1.00 0.00 C ATOM 572 O ASP A 36 -3.596 -10.344 0.518 1.00 0.00 O ATOM 573 CB ASP A 36 -4.955 -8.419 2.748 1.00 0.00 C ATOM 574 CG ASP A 36 -6.092 -9.197 2.083 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.572 -10.141 2.690 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.465 -8.835 0.979 1.00 0.00 O ATOM 0 H ASP A 36 -2.926 -7.608 3.859 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.767 -10.226 3.049 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.192 -8.232 3.795 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.837 -7.447 2.270 1.00 0.00 H new ATOM 581 N TYR A 37 -2.509 -8.419 0.599 1.00 0.00 N ATOM 582 CA TYR A 37 -2.105 -8.552 -0.847 1.00 0.00 C ATOM 583 C TYR A 37 -1.086 -9.692 -1.004 1.00 0.00 C ATOM 584 O TYR A 37 -1.280 -10.589 -1.801 1.00 0.00 O ATOM 585 CB TYR A 37 -1.472 -7.213 -1.258 1.00 0.00 C ATOM 586 CG TYR A 37 -1.174 -7.231 -2.739 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.071 -7.946 -3.222 1.00 0.00 C ATOM 588 CD2 TYR A 37 -1.999 -6.533 -3.627 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.205 -7.962 -4.594 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.723 -6.549 -5.000 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.621 -7.264 -5.483 1.00 0.00 C ATOM 592 OH TYR A 37 -0.349 -7.280 -6.837 1.00 0.00 O ATOM 0 H TYR A 37 -2.179 -7.578 1.072 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.965 -8.784 -1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.148 -6.391 -1.022 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.555 -7.043 -0.694 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.566 -8.485 -2.536 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.849 -5.981 -3.254 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.056 -8.513 -4.967 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.360 -6.010 -5.686 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.020 -6.746 -7.312 1.00 0.00 H new ATOM 602 N TYR A 38 -0.004 -9.671 -0.247 1.00 0.00 N ATOM 603 CA TYR A 38 1.009 -10.772 -0.368 1.00 0.00 C ATOM 604 C TYR A 38 0.843 -11.811 0.764 1.00 0.00 C ATOM 605 O TYR A 38 1.808 -12.390 1.220 1.00 0.00 O ATOM 606 CB TYR A 38 2.402 -10.092 -0.343 1.00 0.00 C ATOM 607 CG TYR A 38 2.759 -9.555 1.034 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.413 -8.244 1.394 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.456 -10.362 1.944 1.00 0.00 C ATOM 610 CE1 TYR A 38 2.759 -7.748 2.653 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.799 -9.864 3.206 1.00 0.00 C ATOM 612 CZ TYR A 38 3.450 -8.557 3.561 1.00 0.00 C ATOM 613 OH TYR A 38 3.790 -8.065 4.805 1.00 0.00 O ATOM 0 H TYR A 38 0.216 -8.949 0.439 1.00 0.00 H new ATOM 0 HA TYR A 38 0.879 -11.331 -1.295 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.160 -10.810 -0.658 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.418 -9.275 -1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.878 -7.617 0.696 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.729 -11.371 1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.492 -6.738 2.926 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.333 -10.489 3.906 1.00 0.00 H new ATOM 0 HH TYR A 38 4.265 -8.756 5.311 1.00 0.00 H new ATOM 623 N GLN A 39 -0.375 -12.073 1.207 1.00 0.00 N ATOM 624 CA GLN A 39 -0.566 -13.095 2.299 1.00 0.00 C ATOM 625 C GLN A 39 -0.443 -14.516 1.728 1.00 0.00 C ATOM 626 O GLN A 39 0.095 -15.397 2.373 1.00 0.00 O ATOM 627 CB GLN A 39 -1.974 -12.874 2.875 1.00 0.00 C ATOM 628 CG GLN A 39 -2.199 -13.823 4.055 1.00 0.00 C ATOM 629 CD GLN A 39 -3.682 -13.806 4.450 1.00 0.00 C ATOM 630 OE1 GLN A 39 -4.226 -12.761 4.745 1.00 0.00 O ATOM 631 NE2 GLN A 39 -4.366 -14.924 4.469 1.00 0.00 N ATOM 0 H GLN A 39 -1.229 -11.632 0.866 1.00 0.00 H new ATOM 0 HA GLN A 39 0.194 -12.984 3.072 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.087 -11.840 3.200 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.725 -13.050 2.105 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.895 -14.834 3.785 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.583 -13.520 4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.913 -15.804 4.222 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.352 -14.914 4.731 1.00 0.00 H new ATOM 640 N LYS A 40 -0.925 -14.751 0.526 1.00 0.00 N ATOM 641 CA LYS A 40 -0.816 -16.125 -0.069 1.00 0.00 C ATOM 642 C LYS A 40 0.307 -16.191 -1.124 1.00 0.00 C ATOM 643 O LYS A 40 0.287 -17.046 -1.989 1.00 0.00 O ATOM 644 CB LYS A 40 -2.164 -16.383 -0.736 1.00 0.00 C ATOM 645 CG LYS A 40 -2.516 -17.868 -0.629 1.00 0.00 C ATOM 646 CD LYS A 40 -3.410 -18.269 -1.804 1.00 0.00 C ATOM 647 CE LYS A 40 -4.880 -18.161 -1.390 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.321 -16.827 -1.887 1.00 0.00 N ATOM 0 H LYS A 40 -1.385 -14.057 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.576 -16.865 0.694 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.938 -15.781 -0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.126 -16.083 -1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.606 -18.469 -0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.027 -18.064 0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.214 -17.623 -2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.183 -19.289 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.474 -18.962 -1.829 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.993 -18.237 -0.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.325 -16.685 -1.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.753 -16.083 -1.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.193 -16.781 -2.918 1.00 0.00 H new ATOM 662 N TRP A 41 1.284 -15.307 -1.069 1.00 0.00 N ATOM 663 CA TRP A 41 2.389 -15.349 -2.081 1.00 0.00 C ATOM 664 C TRP A 41 3.668 -15.926 -1.449 1.00 0.00 C ATOM 665 O TRP A 41 4.283 -16.820 -2.002 1.00 0.00 O ATOM 666 CB TRP A 41 2.605 -13.894 -2.513 1.00 0.00 C ATOM 667 CG TRP A 41 3.492 -13.838 -3.723 1.00 0.00 C ATOM 668 CD1 TRP A 41 3.470 -14.714 -4.758 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.527 -12.861 -4.042 1.00 0.00 C ATOM 670 NE1 TRP A 41 4.428 -14.340 -5.683 1.00 0.00 N ATOM 671 CE2 TRP A 41 5.105 -13.205 -5.287 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.018 -11.724 -3.375 1.00 0.00 C ATOM 673 CZ2 TRP A 41 6.131 -12.445 -5.851 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.050 -10.959 -3.940 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.606 -11.318 -5.175 1.00 0.00 C ATOM 0 H TRP A 41 1.361 -14.566 -0.372 1.00 0.00 H new ATOM 0 HA TRP A 41 2.141 -15.985 -2.931 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.646 -13.427 -2.735 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.054 -13.328 -1.697 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.811 -15.565 -4.846 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.611 -14.842 -6.552 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.598 -11.438 -2.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 6.555 -12.726 -6.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.418 -10.087 -3.419 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.400 -10.725 -5.604 1.00 0.00 H new ATOM 686 N MET A 42 4.075 -15.430 -0.297 1.00 0.00 N ATOM 687 CA MET A 42 5.316 -15.971 0.352 1.00 0.00 C ATOM 688 C MET A 42 4.945 -16.900 1.523 1.00 0.00 C ATOM 689 O MET A 42 5.486 -17.982 1.648 1.00 0.00 O ATOM 690 CB MET A 42 6.088 -14.745 0.863 1.00 0.00 C ATOM 691 CG MET A 42 7.293 -14.477 -0.046 1.00 0.00 C ATOM 692 SD MET A 42 6.874 -13.201 -1.262 1.00 0.00 S ATOM 693 CE MET A 42 6.777 -14.284 -2.709 1.00 0.00 C ATOM 0 H MET A 42 3.606 -14.683 0.215 1.00 0.00 H new ATOM 0 HA MET A 42 5.913 -16.558 -0.346 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.434 -13.873 0.882 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.423 -14.915 1.886 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.146 -14.156 0.551 1.00 0.00 H new ATOM 0 HG3 MET A 42 7.587 -15.395 -0.555 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.969 -13.704 -3.611 1.00 0.00 H new ATOM 0 HE2 MET A 42 7.521 -15.076 -2.621 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.782 -14.726 -2.767 1.00 0.00 H new ATOM 703 N GLU A 43 4.032 -16.492 2.387 1.00 0.00 N ATOM 704 CA GLU A 43 3.637 -17.357 3.548 1.00 0.00 C ATOM 705 C GLU A 43 4.875 -17.780 4.360 1.00 0.00 C ATOM 706 O GLU A 43 4.955 -18.900 4.829 1.00 0.00 O ATOM 707 CB GLU A 43 2.952 -18.583 2.933 1.00 0.00 C ATOM 708 CG GLU A 43 1.718 -18.137 2.146 1.00 0.00 C ATOM 709 CD GLU A 43 0.720 -19.294 2.061 1.00 0.00 C ATOM 710 OE1 GLU A 43 -0.336 -19.186 2.661 1.00 0.00 O ATOM 711 OE2 GLU A 43 1.031 -20.270 1.398 1.00 0.00 O ATOM 0 H GLU A 43 3.546 -15.597 2.334 1.00 0.00 H new ATOM 0 HA GLU A 43 2.978 -16.828 4.236 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.645 -19.109 2.276 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.663 -19.283 3.717 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.255 -17.278 2.632 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.008 -17.819 1.145 1.00 0.00 H new ATOM 718 N GLU A 44 5.838 -16.896 4.532 1.00 0.00 N ATOM 719 CA GLU A 44 7.060 -17.264 5.316 1.00 0.00 C ATOM 720 C GLU A 44 7.747 -16.004 5.873 1.00 0.00 C ATOM 721 O GLU A 44 7.796 -15.802 7.073 1.00 0.00 O ATOM 722 CB GLU A 44 7.973 -17.972 4.314 1.00 0.00 C ATOM 723 CG GLU A 44 7.686 -19.476 4.335 1.00 0.00 C ATOM 724 CD GLU A 44 8.902 -20.235 3.801 1.00 0.00 C ATOM 725 OE1 GLU A 44 10.011 -19.831 4.110 1.00 0.00 O ATOM 726 OE2 GLU A 44 8.704 -21.207 3.090 1.00 0.00 O ATOM 0 H GLU A 44 5.827 -15.944 4.165 1.00 0.00 H new ATOM 0 HA GLU A 44 6.822 -17.895 6.173 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.809 -17.574 3.313 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.018 -17.787 4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.459 -19.800 5.351 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.809 -19.698 3.727 1.00 0.00 H new ATOM 733 N GLN A 45 8.276 -15.153 5.015 1.00 0.00 N ATOM 734 CA GLN A 45 8.954 -13.912 5.513 1.00 0.00 C ATOM 735 C GLN A 45 9.152 -12.900 4.368 1.00 0.00 C ATOM 736 O GLN A 45 10.239 -12.766 3.838 1.00 0.00 O ATOM 737 CB GLN A 45 10.306 -14.389 6.046 1.00 0.00 C ATOM 738 CG GLN A 45 10.824 -13.396 7.088 1.00 0.00 C ATOM 739 CD GLN A 45 11.649 -14.145 8.142 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.311 -15.252 8.514 1.00 0.00 O ATOM 741 NE2 GLN A 45 12.723 -13.589 8.647 1.00 0.00 N ATOM 0 H GLN A 45 8.266 -15.266 4.001 1.00 0.00 H new ATOM 0 HA GLN A 45 8.365 -13.404 6.277 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.205 -15.379 6.491 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.020 -14.479 5.227 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.436 -12.633 6.606 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.988 -12.882 7.563 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.010 -12.660 8.338 1.00 0.00 H new ATOM 0 HE22 GLN A 45 13.272 -14.085 9.349 1.00 0.00 H new ATOM 750 N ALA A 46 8.112 -12.190 3.980 1.00 0.00 N ATOM 751 CA ALA A 46 8.254 -11.199 2.871 1.00 0.00 C ATOM 752 C ALA A 46 7.836 -9.799 3.346 1.00 0.00 C ATOM 753 O ALA A 46 6.786 -9.305 2.980 1.00 0.00 O ATOM 754 CB ALA A 46 7.316 -11.699 1.771 1.00 0.00 C ATOM 0 H ALA A 46 7.178 -12.257 4.385 1.00 0.00 H new ATOM 0 HA ALA A 46 9.283 -11.116 2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.363 -11.022 0.918 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.621 -12.698 1.459 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.295 -11.733 2.151 1.00 0.00 H new ATOM 760 N GLN A 47 8.653 -9.151 4.152 1.00 0.00 N ATOM 761 CA GLN A 47 8.294 -7.781 4.633 1.00 0.00 C ATOM 762 C GLN A 47 9.374 -6.766 4.216 1.00 0.00 C ATOM 763 O GLN A 47 9.665 -5.836 4.944 1.00 0.00 O ATOM 764 CB GLN A 47 8.224 -7.898 6.156 1.00 0.00 C ATOM 765 CG GLN A 47 7.022 -7.103 6.675 1.00 0.00 C ATOM 766 CD GLN A 47 7.085 -7.018 8.204 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.703 -7.947 8.888 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.553 -5.936 8.781 1.00 0.00 N ATOM 0 H GLN A 47 9.544 -9.512 4.492 1.00 0.00 H new ATOM 0 HA GLN A 47 7.353 -7.431 4.209 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.134 -8.945 6.447 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.144 -7.520 6.603 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.022 -6.102 6.244 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.094 -7.583 6.365 1.00 0.00 H new ATOM 0 HE21 GLN A 47 7.875 -5.153 8.212 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.595 -5.878 9.798 1.00 0.00 H new ATOM 777 N SER A 48 9.964 -6.927 3.047 1.00 0.00 N ATOM 778 CA SER A 48 11.013 -5.958 2.593 1.00 0.00 C ATOM 779 C SER A 48 10.484 -5.136 1.407 1.00 0.00 C ATOM 780 O SER A 48 10.512 -3.920 1.433 1.00 0.00 O ATOM 781 CB SER A 48 12.203 -6.819 2.164 1.00 0.00 C ATOM 782 OG SER A 48 12.836 -7.354 3.319 1.00 0.00 O ATOM 0 H SER A 48 9.763 -7.685 2.394 1.00 0.00 H new ATOM 0 HA SER A 48 11.292 -5.253 3.376 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.867 -7.626 1.513 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.912 -6.221 1.591 1.00 0.00 H new ATOM 0 HG SER A 48 13.598 -7.908 3.048 1.00 0.00 H new ATOM 788 N LEU A 49 9.992 -5.786 0.367 1.00 0.00 N ATOM 789 CA LEU A 49 9.454 -5.014 -0.812 1.00 0.00 C ATOM 790 C LEU A 49 8.280 -4.094 -0.401 1.00 0.00 C ATOM 791 O LEU A 49 7.990 -3.135 -1.090 1.00 0.00 O ATOM 792 CB LEU A 49 8.982 -6.053 -1.851 1.00 0.00 C ATOM 793 CG LEU A 49 7.865 -6.934 -1.260 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.669 -6.966 -2.217 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.384 -8.365 -1.050 1.00 0.00 C ATOM 0 H LEU A 49 9.940 -6.801 0.284 1.00 0.00 H new ATOM 0 HA LEU A 49 10.230 -4.367 -1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.619 -5.545 -2.744 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.821 -6.677 -2.158 1.00 0.00 H new ATOM 0 HG LEU A 49 7.555 -6.516 -0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.882 -7.590 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.291 -5.954 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.982 -7.377 -3.177 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.589 -8.983 -0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.702 -8.781 -2.006 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.230 -8.348 -0.363 1.00 0.00 H new ATOM 807 N ILE A 50 7.607 -4.358 0.709 1.00 0.00 N ATOM 808 CA ILE A 50 6.467 -3.457 1.117 1.00 0.00 C ATOM 809 C ILE A 50 7.019 -2.097 1.584 1.00 0.00 C ATOM 810 O ILE A 50 6.441 -1.065 1.300 1.00 0.00 O ATOM 811 CB ILE A 50 5.734 -4.167 2.274 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.184 -5.522 1.792 1.00 0.00 C ATOM 813 CG2 ILE A 50 4.576 -3.294 2.775 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.197 -5.321 0.634 1.00 0.00 C ATOM 0 H ILE A 50 7.794 -5.141 1.336 1.00 0.00 H new ATOM 0 HA ILE A 50 5.788 -3.272 0.285 1.00 0.00 H new ATOM 0 HB ILE A 50 6.439 -4.332 3.089 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.006 -6.161 1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.687 -6.033 2.616 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.064 -3.803 3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.966 -2.340 3.130 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.874 -3.118 1.960 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.819 -6.289 0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.365 -4.701 0.968 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.705 -4.830 -0.196 1.00 0.00 H new ATOM 826 N ASP A 51 8.134 -2.082 2.291 1.00 0.00 N ATOM 827 CA ASP A 51 8.704 -0.771 2.755 1.00 0.00 C ATOM 828 C ASP A 51 9.609 -0.174 1.665 1.00 0.00 C ATOM 829 O ASP A 51 9.592 1.019 1.429 1.00 0.00 O ATOM 830 CB ASP A 51 9.521 -1.076 4.020 1.00 0.00 C ATOM 831 CG ASP A 51 8.578 -1.189 5.221 1.00 0.00 C ATOM 832 OD1 ASP A 51 7.646 -0.405 5.293 1.00 0.00 O ATOM 833 OD2 ASP A 51 8.806 -2.057 6.047 1.00 0.00 O ATOM 0 H ASP A 51 8.665 -2.909 2.562 1.00 0.00 H new ATOM 0 HA ASP A 51 7.917 -0.046 2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.077 -2.005 3.892 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.253 -0.287 4.192 1.00 0.00 H new ATOM 838 N LYS A 52 10.394 -0.993 0.992 1.00 0.00 N ATOM 839 CA LYS A 52 11.291 -0.444 -0.090 1.00 0.00 C ATOM 840 C LYS A 52 10.454 0.146 -1.243 1.00 0.00 C ATOM 841 O LYS A 52 10.874 1.092 -1.884 1.00 0.00 O ATOM 842 CB LYS A 52 12.137 -1.620 -0.604 1.00 0.00 C ATOM 843 CG LYS A 52 13.396 -1.759 0.255 1.00 0.00 C ATOM 844 CD LYS A 52 14.479 -2.491 -0.540 1.00 0.00 C ATOM 845 CE LYS A 52 15.503 -3.094 0.424 1.00 0.00 C ATOM 846 NZ LYS A 52 16.613 -3.575 -0.445 1.00 0.00 N ATOM 0 H LYS A 52 10.454 -2.000 1.140 1.00 0.00 H new ATOM 0 HA LYS A 52 11.920 0.356 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.556 -2.542 -0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.411 -1.456 -1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.754 -0.774 0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.167 -2.308 1.168 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.030 -3.277 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.971 -1.800 -1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.856 -2.352 1.140 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.069 -3.912 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.355 -4.002 0.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.249 -4.285 -1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 17.011 -2.774 -0.975 1.00 0.00 H new ATOM 860 N THR A 53 9.280 -0.395 -1.519 1.00 0.00 N ATOM 861 CA THR A 53 8.449 0.165 -2.642 1.00 0.00 C ATOM 862 C THR A 53 7.565 1.316 -2.133 1.00 0.00 C ATOM 863 O THR A 53 7.467 2.348 -2.770 1.00 0.00 O ATOM 864 CB THR A 53 7.578 -0.992 -3.153 1.00 0.00 C ATOM 865 OG1 THR A 53 8.411 -2.078 -3.533 1.00 0.00 O ATOM 866 CG2 THR A 53 6.761 -0.526 -4.359 1.00 0.00 C ATOM 0 H THR A 53 8.869 -1.186 -1.023 1.00 0.00 H new ATOM 0 HA THR A 53 9.078 0.567 -3.436 1.00 0.00 H new ATOM 0 HB THR A 53 6.900 -1.313 -2.362 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.466 -2.722 -2.796 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.144 -1.349 -4.720 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.121 0.306 -4.065 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.435 -0.203 -5.152 1.00 0.00 H new