USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 489 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 26 CYS SG : rot 178:sc= -8.35! USER MOD Set 1.2: A 28 ASN : amide:sc= -15.8! C(o=-38!,f=-43!) USER MOD Set 1.3: A 29 CYS SG : rot 180:sc= -7.51! USER MOD Set 1.4: A 59 CYS SG : rot 71:sc= -6.66! USER MOD Set 2.1: A 4 TYR OH : rot 114:sc= 0.0555! USER MOD Set 2.2: A 15 TYR OH : rot 120:sc= 0.161 USER MOD Set 3.1: A 5 SER OG : rot -109:sc= 0.442 USER MOD Set 3.2: A 49 HIS : no HD1:sc= 0.391 K(o=0.83,f=-0.55) USER MOD Single : A 3 SER OG : rot 38:sc= 0.176 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.358 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -6.47! C(o=-7.1!,f=-6.5!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 16 ASN : amide:sc= -0.253 K(o=-0.25,f=-2.3!) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= -0.0121 (180deg=-0.177) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -6.18! C(o=-8.2!,f=-6.2!) USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.262) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 165:sc= -6.66! (180deg=-7.33!) USER MOD Single : A 39 GLN :FLIP amide:sc= -4.52! C(o=-8.7!,f=-4.5!) USER MOD Single : A 41 HIS : no HD1:sc= -18.6! C(o=-19!,f=-23!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -108:sc= 1.24 (180deg=-0.779) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 50 ASN : amide:sc= -4.88! C(o=-4.9!,f=-6.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.32 USER MOD Single : A 60 MET CE :methyl -153:sc= -0.265 (180deg=-1.21) USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 53.194 -4.529 -10.885 1.00 2.20 N ATOM 29 CA SER A 3 51.723 -4.740 -10.986 1.00 2.14 C ATOM 30 C SER A 3 50.965 -3.598 -10.311 1.00 2.06 C ATOM 31 O SER A 3 50.037 -3.060 -10.883 1.00 2.37 O ATOM 32 CB SER A 3 51.357 -6.049 -10.287 1.00 2.93 C ATOM 33 OG SER A 3 52.093 -7.117 -10.869 1.00 3.02 O ATOM 0 HA SER A 3 51.448 -4.776 -12.040 1.00 2.14 H new ATOM 0 HB2 SER A 3 51.577 -5.979 -9.222 1.00 2.93 H new ATOM 0 HB3 SER A 3 50.287 -6.237 -10.380 1.00 2.93 H new ATOM 0 HG SER A 3 52.996 -6.809 -11.091 1.00 3.02 H new ATOM 39 N TYR A 4 51.349 -3.166 -9.141 1.00 1.78 N ATOM 40 CA TYR A 4 50.615 -2.011 -8.557 1.00 1.89 C ATOM 41 C TYR A 4 51.561 -1.173 -7.686 1.00 1.54 C ATOM 42 O TYR A 4 52.403 -1.700 -6.989 1.00 1.32 O ATOM 43 CB TYR A 4 49.399 -2.506 -7.773 1.00 2.08 C ATOM 44 CG TYR A 4 48.595 -1.317 -7.329 1.00 1.84 C ATOM 45 CD1 TYR A 4 47.681 -0.745 -8.216 1.00 1.60 C ATOM 46 CD2 TYR A 4 48.756 -0.784 -6.046 1.00 2.21 C ATOM 47 CE1 TYR A 4 46.924 0.362 -7.825 1.00 1.77 C ATOM 48 CE2 TYR A 4 48.000 0.326 -5.652 1.00 2.50 C ATOM 49 CZ TYR A 4 47.082 0.899 -6.543 1.00 2.32 C ATOM 50 OH TYR A 4 46.337 1.995 -6.158 1.00 2.85 O ATOM 0 H TYR A 4 52.112 -3.547 -8.581 1.00 1.78 H new ATOM 0 HA TYR A 4 50.249 -1.367 -9.357 1.00 1.89 H new ATOM 0 HB2 TYR A 4 48.790 -3.163 -8.395 1.00 2.08 H new ATOM 0 HB3 TYR A 4 49.718 -3.090 -6.910 1.00 2.08 H new ATOM 0 HD1 TYR A 4 47.559 -1.159 -9.206 1.00 1.60 H new ATOM 0 HD2 TYR A 4 49.462 -1.228 -5.360 1.00 2.21 H new ATOM 0 HE1 TYR A 4 46.217 0.803 -8.512 1.00 1.77 H new ATOM 0 HE2 TYR A 4 48.124 0.741 -4.662 1.00 2.50 H new ATOM 0 HH TYR A 4 45.719 1.736 -5.443 1.00 2.85 H new ATOM 60 N SER A 5 51.447 0.130 -7.729 1.00 1.61 N ATOM 61 CA SER A 5 52.355 0.983 -6.902 1.00 1.32 C ATOM 62 C SER A 5 51.569 2.083 -6.181 1.00 1.17 C ATOM 63 O SER A 5 50.569 2.568 -6.670 1.00 1.32 O ATOM 64 CB SER A 5 53.372 1.647 -7.807 1.00 1.57 C ATOM 65 OG SER A 5 54.072 0.656 -8.546 1.00 1.92 O ATOM 0 H SER A 5 50.769 0.638 -8.297 1.00 1.61 H new ATOM 0 HA SER A 5 52.842 0.347 -6.163 1.00 1.32 H new ATOM 0 HB2 SER A 5 52.873 2.337 -8.487 1.00 1.57 H new ATOM 0 HB3 SER A 5 54.072 2.235 -7.214 1.00 1.57 H new ATOM 0 HG SER A 5 54.994 0.595 -8.220 1.00 1.92 H new ATOM 71 N LEU A 6 52.041 2.508 -5.042 1.00 0.99 N ATOM 72 CA LEU A 6 51.355 3.611 -4.308 1.00 0.94 C ATOM 73 C LEU A 6 52.269 4.853 -4.380 1.00 0.98 C ATOM 74 O LEU A 6 53.403 4.811 -3.947 1.00 1.08 O ATOM 75 CB LEU A 6 51.190 3.127 -2.870 1.00 0.98 C ATOM 76 CG LEU A 6 50.360 4.079 -2.032 1.00 1.16 C ATOM 77 CD1 LEU A 6 48.926 4.112 -2.562 1.00 1.73 C ATOM 78 CD2 LEU A 6 50.353 3.547 -0.591 1.00 1.74 C ATOM 0 H LEU A 6 52.875 2.138 -4.586 1.00 0.99 H new ATOM 0 HA LEU A 6 50.382 3.871 -4.724 1.00 0.94 H new ATOM 0 HB2 LEU A 6 50.719 2.144 -2.872 1.00 0.98 H new ATOM 0 HB3 LEU A 6 52.173 3.009 -2.414 1.00 0.98 H new ATOM 0 HG LEU A 6 50.777 5.085 -2.073 1.00 1.16 H new ATOM 0 HD11 LEU A 6 48.331 4.797 -1.958 1.00 1.73 H new ATOM 0 HD12 LEU A 6 48.929 4.450 -3.598 1.00 1.73 H new ATOM 0 HD13 LEU A 6 48.495 3.112 -2.508 1.00 1.73 H new ATOM 0 HD21 LEU A 6 49.762 4.212 0.039 1.00 1.74 H new ATOM 0 HD22 LEU A 6 49.917 2.548 -0.574 1.00 1.74 H new ATOM 0 HD23 LEU A 6 51.375 3.503 -0.214 1.00 1.74 H new ATOM 90 N TYR A 7 51.808 5.946 -4.945 1.00 1.12 N ATOM 91 CA TYR A 7 52.694 7.151 -5.055 1.00 1.30 C ATOM 92 C TYR A 7 53.037 7.731 -3.682 1.00 1.41 C ATOM 93 O TYR A 7 54.148 8.160 -3.444 1.00 1.76 O ATOM 94 CB TYR A 7 52.039 8.260 -5.859 1.00 1.43 C ATOM 95 CG TYR A 7 53.077 9.339 -6.051 1.00 2.38 C ATOM 96 CD1 TYR A 7 53.350 10.237 -5.015 1.00 3.10 C ATOM 97 CD2 TYR A 7 53.808 9.407 -7.244 1.00 2.91 C ATOM 98 CE1 TYR A 7 54.339 11.215 -5.174 1.00 4.10 C ATOM 99 CE2 TYR A 7 54.800 10.382 -7.403 1.00 3.92 C ATOM 100 CZ TYR A 7 55.062 11.289 -6.370 1.00 4.45 C ATOM 101 OH TYR A 7 56.040 12.251 -6.526 1.00 5.51 O ATOM 0 H TYR A 7 50.870 6.056 -5.330 1.00 1.12 H new ATOM 0 HA TYR A 7 53.598 6.804 -5.555 1.00 1.30 H new ATOM 0 HB2 TYR A 7 51.691 7.885 -6.821 1.00 1.43 H new ATOM 0 HB3 TYR A 7 51.167 8.652 -5.335 1.00 1.43 H new ATOM 0 HD1 TYR A 7 52.797 10.176 -4.090 1.00 3.10 H new ATOM 0 HD2 TYR A 7 53.606 8.707 -8.041 1.00 2.91 H new ATOM 0 HE1 TYR A 7 54.544 11.912 -4.375 1.00 4.10 H new ATOM 0 HE2 TYR A 7 55.363 10.434 -8.323 1.00 3.92 H new ATOM 0 HH TYR A 7 56.446 12.164 -7.414 1.00 5.51 H new ATOM 111 N GLY A 8 52.082 7.797 -2.786 1.00 1.34 N ATOM 112 CA GLY A 8 52.366 8.406 -1.458 1.00 1.60 C ATOM 113 C GLY A 8 51.792 9.835 -1.398 1.00 1.56 C ATOM 114 O GLY A 8 52.028 10.569 -0.458 1.00 1.60 O ATOM 0 H GLY A 8 51.129 7.458 -2.918 1.00 1.34 H new ATOM 0 HA2 GLY A 8 51.928 7.796 -0.668 1.00 1.60 H new ATOM 0 HA3 GLY A 8 53.442 8.430 -1.283 1.00 1.60 H new ATOM 118 N THR A 9 51.020 10.221 -2.383 1.00 1.92 N ATOM 119 CA THR A 9 50.398 11.589 -2.389 1.00 2.21 C ATOM 120 C THR A 9 49.186 11.607 -1.461 1.00 1.83 C ATOM 121 O THR A 9 48.777 10.595 -0.927 1.00 1.99 O ATOM 122 CB THR A 9 49.905 11.978 -3.791 1.00 2.96 C ATOM 123 OG1 THR A 9 48.828 11.132 -4.165 1.00 3.33 O ATOM 124 CG2 THR A 9 51.026 11.870 -4.815 1.00 3.88 C ATOM 0 H THR A 9 50.790 9.644 -3.192 1.00 1.92 H new ATOM 0 HA THR A 9 51.163 12.293 -2.061 1.00 2.21 H new ATOM 0 HB THR A 9 49.568 13.014 -3.764 1.00 2.96 H new ATOM 0 HG1 THR A 9 48.512 11.381 -5.059 1.00 3.33 H new ATOM 0 HG21 THR A 9 50.649 12.151 -5.798 1.00 3.88 H new ATOM 0 HG22 THR A 9 51.841 12.538 -4.534 1.00 3.88 H new ATOM 0 HG23 THR A 9 51.392 10.844 -4.847 1.00 3.88 H new ATOM 132 N THR A 10 48.595 12.758 -1.284 1.00 1.84 N ATOM 133 CA THR A 10 47.392 12.858 -0.415 1.00 1.81 C ATOM 134 C THR A 10 46.475 11.697 -0.790 1.00 1.49 C ATOM 135 O THR A 10 45.814 11.108 0.038 1.00 2.12 O ATOM 136 CB THR A 10 46.688 14.191 -0.697 1.00 2.52 C ATOM 137 OG1 THR A 10 47.610 15.258 -0.520 1.00 3.25 O ATOM 138 CG2 THR A 10 45.503 14.373 0.251 1.00 2.83 C ATOM 0 H THR A 10 48.897 13.636 -1.707 1.00 1.84 H new ATOM 0 HA THR A 10 47.654 12.815 0.642 1.00 1.81 H new ATOM 0 HB THR A 10 46.321 14.190 -1.723 1.00 2.52 H new ATOM 0 HG1 THR A 10 47.162 16.111 -0.701 1.00 3.25 H new ATOM 0 HG21 THR A 10 45.011 15.323 0.041 1.00 2.83 H new ATOM 0 HG22 THR A 10 44.794 13.558 0.107 1.00 2.83 H new ATOM 0 HG23 THR A 10 45.858 14.368 1.282 1.00 2.83 H new ATOM 146 N LEU A 11 46.459 11.353 -2.037 1.00 1.04 N ATOM 147 CA LEU A 11 45.629 10.211 -2.491 1.00 1.34 C ATOM 148 C LEU A 11 45.995 8.969 -1.675 1.00 1.22 C ATOM 149 O LEU A 11 45.158 8.145 -1.366 1.00 1.32 O ATOM 150 CB LEU A 11 45.902 9.967 -3.966 1.00 1.96 C ATOM 151 CG LEU A 11 44.986 8.858 -4.485 1.00 2.55 C ATOM 152 CD1 LEU A 11 43.552 9.383 -4.588 1.00 3.16 C ATOM 153 CD2 LEU A 11 45.463 8.408 -5.869 1.00 3.40 C ATOM 0 H LEU A 11 46.991 11.818 -2.773 1.00 1.04 H new ATOM 0 HA LEU A 11 44.571 10.429 -2.349 1.00 1.34 H new ATOM 0 HB2 LEU A 11 45.736 10.883 -4.533 1.00 1.96 H new ATOM 0 HB3 LEU A 11 46.945 9.687 -4.111 1.00 1.96 H new ATOM 0 HG LEU A 11 45.015 8.014 -3.796 1.00 2.55 H new ATOM 0 HD11 LEU A 11 42.900 8.591 -4.958 1.00 3.16 H new ATOM 0 HD12 LEU A 11 43.210 9.704 -3.604 1.00 3.16 H new ATOM 0 HD13 LEU A 11 43.523 10.228 -5.276 1.00 3.16 H new ATOM 0 HD21 LEU A 11 44.810 7.617 -6.239 1.00 3.40 H new ATOM 0 HD22 LEU A 11 45.435 9.254 -6.556 1.00 3.40 H new ATOM 0 HD23 LEU A 11 46.484 8.032 -5.798 1.00 3.40 H new ATOM 165 N GLU A 12 47.242 8.832 -1.323 1.00 1.29 N ATOM 166 CA GLU A 12 47.679 7.649 -0.527 1.00 1.43 C ATOM 167 C GLU A 12 46.815 7.521 0.723 1.00 1.25 C ATOM 168 O GLU A 12 46.657 6.453 1.285 1.00 1.35 O ATOM 169 CB GLU A 12 49.118 7.820 -0.060 1.00 1.83 C ATOM 170 CG GLU A 12 49.539 6.510 0.593 1.00 2.39 C ATOM 171 CD GLU A 12 50.925 6.626 1.210 1.00 2.95 C ATOM 172 OE1 GLU A 12 51.415 7.737 1.330 1.00 3.44 O ATOM 173 OE2 GLU A 12 51.451 5.599 1.609 1.00 3.41 O ATOM 0 H GLU A 12 47.984 9.493 -1.554 1.00 1.29 H new ATOM 0 HA GLU A 12 47.587 6.768 -1.162 1.00 1.43 H new ATOM 0 HB2 GLU A 12 49.770 8.057 -0.901 1.00 1.83 H new ATOM 0 HB3 GLU A 12 49.197 8.645 0.648 1.00 1.83 H new ATOM 0 HG2 GLU A 12 48.817 6.235 1.362 1.00 2.39 H new ATOM 0 HG3 GLU A 12 49.534 5.712 -0.149 1.00 2.39 H new ATOM 180 N GLN A 13 46.291 8.609 1.187 1.00 1.20 N ATOM 181 CA GLN A 13 45.484 8.577 2.429 1.00 1.39 C ATOM 182 C GLN A 13 44.419 7.491 2.310 1.00 1.34 C ATOM 183 O GLN A 13 44.106 6.824 3.276 1.00 1.55 O ATOM 184 CB GLN A 13 44.825 9.941 2.569 1.00 1.50 C ATOM 185 CG GLN A 13 45.919 10.986 2.765 1.00 2.12 C ATOM 186 CD GLN A 13 45.297 12.376 2.741 1.00 2.73 C ATOM 187 OE1 GLN A 13 46.076 13.417 2.752 1.00 3.27 O flip ATOM 188 NE2 GLN A 13 44.094 12.515 2.654 1.00 3.09 N flip ATOM 0 H GLN A 13 46.387 9.529 0.757 1.00 1.20 H new ATOM 0 HA GLN A 13 46.103 8.359 3.299 1.00 1.39 H new ATOM 0 HB2 GLN A 13 44.236 10.171 1.681 1.00 1.50 H new ATOM 0 HB3 GLN A 13 44.140 9.946 3.416 1.00 1.50 H new ATOM 0 HG2 GLN A 13 46.431 10.820 3.713 1.00 2.12 H new ATOM 0 HG3 GLN A 13 46.668 10.897 1.979 1.00 2.12 H new ATOM 0 HE21 GLN A 13 43.485 11.697 2.646 1.00 3.09 H new ATOM 0 HE22 GLN A 13 43.692 13.450 2.589 1.00 3.09 H new ATOM 197 N GLN A 14 43.878 7.266 1.144 1.00 1.19 N ATOM 198 CA GLN A 14 42.876 6.174 1.035 1.00 1.32 C ATOM 199 C GLN A 14 43.549 4.881 1.506 1.00 1.27 C ATOM 200 O GLN A 14 42.983 4.110 2.252 1.00 1.40 O ATOM 201 CB GLN A 14 42.435 6.028 -0.424 1.00 1.43 C ATOM 202 CG GLN A 14 41.272 5.038 -0.511 1.00 2.00 C ATOM 203 CD GLN A 14 40.807 4.922 -1.965 1.00 2.08 C ATOM 204 OE1 GLN A 14 41.254 5.663 -2.818 1.00 2.47 O ATOM 205 NE2 GLN A 14 39.924 4.015 -2.286 1.00 2.41 N ATOM 0 H GLN A 14 44.080 7.777 0.284 1.00 1.19 H new ATOM 0 HA GLN A 14 41.998 6.392 1.643 1.00 1.32 H new ATOM 0 HB2 GLN A 14 42.132 6.997 -0.822 1.00 1.43 H new ATOM 0 HB3 GLN A 14 43.269 5.680 -1.034 1.00 1.43 H new ATOM 0 HG2 GLN A 14 41.583 4.062 -0.139 1.00 2.00 H new ATOM 0 HG3 GLN A 14 40.448 5.372 0.120 1.00 2.00 H new ATOM 0 HE21 GLN A 14 39.549 3.393 -1.570 1.00 2.41 H new ATOM 0 HE22 GLN A 14 39.610 3.929 -3.253 1.00 2.41 H new ATOM 214 N TYR A 15 44.781 4.670 1.104 1.00 1.24 N ATOM 215 CA TYR A 15 45.536 3.466 1.558 1.00 1.27 C ATOM 216 C TYR A 15 45.877 3.562 3.046 1.00 1.26 C ATOM 217 O TYR A 15 46.028 2.566 3.719 1.00 1.31 O ATOM 218 CB TYR A 15 46.836 3.309 0.761 1.00 1.44 C ATOM 219 CG TYR A 15 46.548 2.707 -0.593 1.00 1.67 C ATOM 220 CD1 TYR A 15 45.575 3.265 -1.429 1.00 1.90 C ATOM 221 CD2 TYR A 15 47.250 1.561 -1.001 1.00 2.06 C ATOM 222 CE1 TYR A 15 45.307 2.680 -2.675 1.00 2.17 C ATOM 223 CE2 TYR A 15 46.980 0.977 -2.241 1.00 2.42 C ATOM 224 CZ TYR A 15 46.009 1.536 -3.079 1.00 2.33 C ATOM 225 OH TYR A 15 45.739 0.958 -4.303 1.00 2.73 O ATOM 0 H TYR A 15 45.296 5.287 0.476 1.00 1.24 H new ATOM 0 HA TYR A 15 44.898 2.599 1.390 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.317 4.280 0.641 1.00 1.44 H new ATOM 0 HB3 TYR A 15 47.532 2.674 1.309 1.00 1.44 H new ATOM 0 HD1 TYR A 15 45.032 4.144 -1.116 1.00 1.90 H new ATOM 0 HD2 TYR A 15 48.000 1.130 -0.355 1.00 2.06 H new ATOM 0 HE1 TYR A 15 44.559 3.111 -3.324 1.00 2.17 H new ATOM 0 HE2 TYR A 15 47.520 0.095 -2.552 1.00 2.42 H new ATOM 0 HH TYR A 15 46.551 0.960 -4.852 1.00 2.73 H new ATOM 235 N ASN A 16 46.054 4.753 3.554 1.00 1.33 N ATOM 236 CA ASN A 16 46.460 4.898 4.987 1.00 1.57 C ATOM 237 C ASN A 16 45.510 4.164 5.942 1.00 1.70 C ATOM 238 O ASN A 16 45.949 3.556 6.898 1.00 1.98 O ATOM 239 CB ASN A 16 46.484 6.381 5.355 1.00 1.71 C ATOM 240 CG ASN A 16 47.169 6.555 6.712 1.00 2.09 C ATOM 241 OD1 ASN A 16 47.890 5.684 7.157 1.00 2.49 O ATOM 242 ND2 ASN A 16 46.970 7.649 7.394 1.00 2.39 N ATOM 0 H ASN A 16 45.936 5.628 3.044 1.00 1.33 H new ATOM 0 HA ASN A 16 47.449 4.452 5.094 1.00 1.57 H new ATOM 0 HB2 ASN A 16 47.016 6.948 4.591 1.00 1.71 H new ATOM 0 HB3 ASN A 16 45.468 6.774 5.395 1.00 1.71 H new ATOM 0 HD21 ASN A 16 47.420 7.773 8.301 1.00 2.39 H new ATOM 0 HD22 ASN A 16 46.365 8.380 7.020 1.00 2.39 H new ATOM 249 N LYS A 17 44.224 4.204 5.725 1.00 1.65 N ATOM 250 CA LYS A 17 43.314 3.492 6.671 1.00 1.91 C ATOM 251 C LYS A 17 43.473 1.963 6.540 1.00 1.91 C ATOM 252 O LYS A 17 43.700 1.283 7.521 1.00 2.07 O ATOM 253 CB LYS A 17 41.856 3.923 6.450 1.00 2.06 C ATOM 254 CG LYS A 17 40.931 3.057 7.311 1.00 2.31 C ATOM 255 CD LYS A 17 40.199 2.041 6.431 1.00 2.88 C ATOM 256 CE LYS A 17 39.013 2.718 5.742 1.00 3.41 C ATOM 257 NZ LYS A 17 37.903 2.889 6.722 1.00 4.14 N ATOM 0 H LYS A 17 43.769 4.688 4.951 1.00 1.65 H new ATOM 0 HA LYS A 17 43.593 3.768 7.688 1.00 1.91 H new ATOM 0 HB2 LYS A 17 41.733 4.974 6.710 1.00 2.06 H new ATOM 0 HB3 LYS A 17 41.591 3.822 5.398 1.00 2.06 H new ATOM 0 HG2 LYS A 17 41.511 2.539 8.075 1.00 2.31 H new ATOM 0 HG3 LYS A 17 40.209 3.687 7.831 1.00 2.31 H new ATOM 0 HD2 LYS A 17 40.881 1.633 5.685 1.00 2.88 H new ATOM 0 HD3 LYS A 17 39.851 1.204 7.037 1.00 2.88 H new ATOM 0 HE2 LYS A 17 39.314 3.687 5.344 1.00 3.41 H new ATOM 0 HE3 LYS A 17 38.677 2.117 4.897 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 37.010 3.040 6.212 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 37.825 2.035 7.311 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 38.099 3.711 7.328 1.00 4.14 H new ATOM 271 N PRO A 18 43.354 1.419 5.347 1.00 1.84 N ATOM 272 CA PRO A 18 43.487 -0.053 5.101 1.00 1.88 C ATOM 273 C PRO A 18 44.920 -0.591 5.231 1.00 1.58 C ATOM 274 O PRO A 18 45.152 -1.757 4.996 1.00 1.56 O ATOM 275 CB PRO A 18 43.011 -0.221 3.660 1.00 2.12 C ATOM 276 CG PRO A 18 43.368 1.064 3.021 1.00 2.10 C ATOM 277 CD PRO A 18 43.082 2.123 4.077 1.00 1.89 C ATOM 0 HA PRO A 18 42.918 -0.611 5.844 1.00 1.88 H new ATOM 0 HB2 PRO A 18 43.503 -1.062 3.171 1.00 2.12 H new ATOM 0 HB3 PRO A 18 41.938 -0.408 3.612 1.00 2.12 H new ATOM 0 HG2 PRO A 18 44.416 1.078 2.722 1.00 2.10 H new ATOM 0 HG3 PRO A 18 42.777 1.235 2.121 1.00 2.10 H new ATOM 0 HD2 PRO A 18 43.724 2.996 3.955 1.00 1.89 H new ATOM 0 HD3 PRO A 18 42.052 2.475 4.025 1.00 1.89 H new ATOM 285 N LEU A 19 45.905 0.207 5.552 1.00 1.43 N ATOM 286 CA LEU A 19 47.269 -0.393 5.588 1.00 1.25 C ATOM 287 C LEU A 19 47.230 -1.665 6.420 1.00 1.32 C ATOM 288 O LEU A 19 47.767 -2.676 6.015 1.00 1.27 O ATOM 289 CB LEU A 19 48.306 0.580 6.158 1.00 1.40 C ATOM 290 CG LEU A 19 48.375 1.826 5.275 1.00 1.32 C ATOM 291 CD1 LEU A 19 49.541 2.709 5.719 1.00 1.79 C ATOM 292 CD2 LEU A 19 48.598 1.409 3.820 1.00 1.62 C ATOM 0 H LEU A 19 45.833 1.199 5.780 1.00 1.43 H new ATOM 0 HA LEU A 19 47.570 -0.623 4.566 1.00 1.25 H new ATOM 0 HB2 LEU A 19 48.038 0.858 7.177 1.00 1.40 H new ATOM 0 HB3 LEU A 19 49.283 0.100 6.205 1.00 1.40 H new ATOM 0 HG LEU A 19 47.440 2.378 5.365 1.00 1.32 H new ATOM 0 HD11 LEU A 19 49.587 3.596 5.087 1.00 1.79 H new ATOM 0 HD12 LEU A 19 49.395 3.010 6.757 1.00 1.79 H new ATOM 0 HD13 LEU A 19 50.474 2.152 5.630 1.00 1.79 H new ATOM 0 HD21 LEU A 19 48.647 2.297 3.190 1.00 1.62 H new ATOM 0 HD22 LEU A 19 49.533 0.855 3.740 1.00 1.62 H new ATOM 0 HD23 LEU A 19 47.773 0.777 3.492 1.00 1.62 H new ATOM 304 N SER A 20 46.555 -1.686 7.531 1.00 1.56 N ATOM 305 CA SER A 20 46.483 -2.980 8.247 1.00 1.73 C ATOM 306 C SER A 20 45.798 -3.952 7.281 1.00 1.83 C ATOM 307 O SER A 20 46.194 -5.091 7.121 1.00 2.08 O ATOM 308 CB SER A 20 45.649 -2.828 9.520 1.00 2.27 C ATOM 309 OG SER A 20 46.185 -1.773 10.309 1.00 2.30 O ATOM 0 H SER A 20 46.069 -0.898 7.959 1.00 1.56 H new ATOM 0 HA SER A 20 47.471 -3.335 8.542 1.00 1.73 H new ATOM 0 HB2 SER A 20 44.611 -2.616 9.265 1.00 2.27 H new ATOM 0 HB3 SER A 20 45.654 -3.760 10.086 1.00 2.27 H new ATOM 0 HG SER A 20 45.652 -1.671 11.125 1.00 2.30 H new ATOM 315 N ASP A 21 44.786 -3.462 6.601 1.00 1.81 N ATOM 316 CA ASP A 21 44.054 -4.273 5.582 1.00 2.15 C ATOM 317 C ASP A 21 44.971 -4.598 4.403 1.00 2.03 C ATOM 318 O ASP A 21 44.896 -5.658 3.812 1.00 2.38 O ATOM 319 CB ASP A 21 42.848 -3.484 5.078 1.00 2.61 C ATOM 320 CG ASP A 21 41.833 -3.316 6.209 1.00 2.82 C ATOM 321 OD1 ASP A 21 41.981 -3.988 7.216 1.00 3.21 O ATOM 322 OD2 ASP A 21 40.923 -2.519 6.050 1.00 3.16 O ATOM 0 H ASP A 21 44.432 -2.512 6.715 1.00 1.81 H new ATOM 0 HA ASP A 21 43.724 -5.204 6.043 1.00 2.15 H new ATOM 0 HB2 ASP A 21 43.167 -2.507 4.714 1.00 2.61 H new ATOM 0 HB3 ASP A 21 42.388 -4.003 4.237 1.00 2.61 H new ATOM 327 N LEU A 22 45.821 -3.672 4.040 1.00 1.80 N ATOM 328 CA LEU A 22 46.731 -3.891 2.883 1.00 1.92 C ATOM 329 C LEU A 22 47.838 -4.837 3.303 1.00 1.93 C ATOM 330 O LEU A 22 48.078 -5.051 4.474 1.00 2.59 O ATOM 331 CB LEU A 22 47.339 -2.576 2.393 1.00 2.04 C ATOM 332 CG LEU A 22 46.226 -1.576 2.072 1.00 1.87 C ATOM 333 CD1 LEU A 22 46.827 -0.343 1.405 1.00 1.73 C ATOM 334 CD2 LEU A 22 45.212 -2.216 1.125 1.00 2.02 C ATOM 0 H LEU A 22 45.922 -2.768 4.501 1.00 1.80 H new ATOM 0 HA LEU A 22 46.154 -4.319 2.063 1.00 1.92 H new ATOM 0 HB2 LEU A 22 48.001 -2.165 3.155 1.00 2.04 H new ATOM 0 HB3 LEU A 22 47.947 -2.754 1.506 1.00 2.04 H new ATOM 0 HG LEU A 22 45.726 -1.288 2.997 1.00 1.87 H new ATOM 0 HD11 LEU A 22 46.035 0.370 1.176 1.00 1.73 H new ATOM 0 HD12 LEU A 22 47.548 0.120 2.079 1.00 1.73 H new ATOM 0 HD13 LEU A 22 47.329 -0.636 0.483 1.00 1.73 H new ATOM 0 HD21 LEU A 22 44.422 -1.500 0.900 1.00 2.02 H new ATOM 0 HD22 LEU A 22 45.711 -2.508 0.201 1.00 2.02 H new ATOM 0 HD23 LEU A 22 44.779 -3.097 1.598 1.00 2.02 H new ATOM 346 N LEU A 23 48.481 -5.446 2.359 1.00 1.72 N ATOM 347 CA LEU A 23 49.529 -6.423 2.714 1.00 2.09 C ATOM 348 C LEU A 23 50.791 -5.634 3.023 1.00 1.62 C ATOM 349 O LEU A 23 51.255 -4.884 2.200 1.00 2.03 O ATOM 350 CB LEU A 23 49.844 -7.299 1.487 1.00 2.90 C ATOM 351 CG LEU A 23 48.593 -7.946 0.834 1.00 3.21 C ATOM 352 CD1 LEU A 23 47.290 -7.211 1.172 1.00 3.38 C ATOM 353 CD2 LEU A 23 48.774 -7.898 -0.684 1.00 3.57 C ATOM 0 H LEU A 23 48.327 -5.310 1.360 1.00 1.72 H new ATOM 0 HA LEU A 23 49.203 -7.038 3.552 1.00 2.09 H new ATOM 0 HB2 LEU A 23 50.357 -6.691 0.742 1.00 2.90 H new ATOM 0 HB3 LEU A 23 50.535 -8.088 1.785 1.00 2.90 H new ATOM 0 HG LEU A 23 48.511 -8.962 1.219 1.00 3.21 H new ATOM 0 HD11 LEU A 23 46.453 -7.712 0.686 1.00 3.38 H new ATOM 0 HD12 LEU A 23 47.139 -7.216 2.251 1.00 3.38 H new ATOM 0 HD13 LEU A 23 47.351 -6.181 0.819 1.00 3.38 H new ATOM 0 HD21 LEU A 23 47.907 -8.347 -1.168 1.00 3.57 H new ATOM 0 HD22 LEU A 23 48.873 -6.861 -1.006 1.00 3.57 H new ATOM 0 HD23 LEU A 23 49.671 -8.451 -0.961 1.00 3.57 H new ATOM 365 N ILE A 24 51.372 -5.793 4.176 1.00 1.27 N ATOM 366 CA ILE A 24 52.620 -5.024 4.447 1.00 1.12 C ATOM 367 C ILE A 24 53.785 -5.966 4.785 1.00 1.05 C ATOM 368 O ILE A 24 53.786 -6.636 5.798 1.00 1.29 O ATOM 369 CB ILE A 24 52.369 -4.074 5.622 1.00 1.36 C ATOM 370 CG1 ILE A 24 51.140 -3.199 5.332 1.00 1.36 C ATOM 371 CG2 ILE A 24 53.590 -3.171 5.810 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.322 -2.459 4.003 1.00 1.37 C ATOM 0 H ILE A 24 51.050 -6.404 4.926 1.00 1.27 H new ATOM 0 HA ILE A 24 52.889 -4.460 3.554 1.00 1.12 H new ATOM 0 HB ILE A 24 52.194 -4.659 6.525 1.00 1.36 H new ATOM 0 HG12 ILE A 24 50.244 -3.819 5.292 1.00 1.36 H new ATOM 0 HG13 ILE A 24 50.996 -2.482 6.140 1.00 1.36 H new ATOM 0 HG21 ILE A 24 53.416 -2.493 6.645 1.00 2.16 H new ATOM 0 HG22 ILE A 24 54.467 -3.784 6.017 1.00 2.16 H new ATOM 0 HG23 ILE A 24 53.758 -2.592 4.902 1.00 2.16 H new ATOM 0 HD11 ILE A 24 50.445 -1.842 3.807 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.207 -1.825 4.058 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.443 -3.183 3.197 1.00 1.37 H new ATOM 384 N ARG A 25 54.805 -5.962 3.967 1.00 1.19 N ATOM 385 CA ARG A 25 56.020 -6.783 4.247 1.00 1.26 C ATOM 386 C ARG A 25 57.205 -6.234 3.467 1.00 1.30 C ATOM 387 O ARG A 25 57.082 -5.866 2.319 1.00 1.49 O ATOM 388 CB ARG A 25 55.833 -8.246 3.857 1.00 1.48 C ATOM 389 CG ARG A 25 54.827 -8.933 4.776 1.00 1.66 C ATOM 390 CD ARG A 25 54.829 -10.428 4.446 1.00 2.58 C ATOM 391 NE ARG A 25 53.668 -11.095 5.099 1.00 3.01 N ATOM 392 CZ ARG A 25 53.471 -12.373 4.922 1.00 3.85 C ATOM 393 NH1 ARG A 25 54.291 -13.063 4.177 1.00 4.11 N ATOM 394 NH2 ARG A 25 52.453 -12.963 5.488 1.00 4.65 N ATOM 0 H ARG A 25 54.848 -5.417 3.106 1.00 1.19 H new ATOM 0 HA ARG A 25 56.197 -6.729 5.321 1.00 1.26 H new ATOM 0 HB2 ARG A 25 55.490 -8.310 2.824 1.00 1.48 H new ATOM 0 HB3 ARG A 25 56.790 -8.765 3.908 1.00 1.48 H new ATOM 0 HG2 ARG A 25 55.094 -8.773 5.821 1.00 1.66 H new ATOM 0 HG3 ARG A 25 53.832 -8.513 4.633 1.00 1.66 H new ATOM 0 HD2 ARG A 25 54.781 -10.571 3.366 1.00 2.58 H new ATOM 0 HD3 ARG A 25 55.759 -10.883 4.787 1.00 2.58 H new ATOM 0 HE ARG A 25 53.029 -10.555 5.682 1.00 3.01 H new ATOM 0 HH11 ARG A 25 55.086 -12.603 3.733 1.00 4.11 H new ATOM 0 HH12 ARG A 25 54.137 -14.062 4.039 1.00 4.11 H new ATOM 0 HH21 ARG A 25 51.810 -12.425 6.069 1.00 4.65 H new ATOM 0 HH22 ARG A 25 52.300 -13.962 5.349 1.00 4.65 H new ATOM 408 N CYS A 26 58.364 -6.228 4.051 1.00 1.31 N ATOM 409 CA CYS A 26 59.569 -5.757 3.321 1.00 1.41 C ATOM 410 C CYS A 26 59.992 -6.848 2.377 1.00 1.57 C ATOM 411 O CYS A 26 59.848 -8.000 2.690 1.00 2.11 O ATOM 412 CB CYS A 26 60.715 -5.647 4.294 1.00 1.57 C ATOM 413 SG CYS A 26 60.827 -4.039 5.068 1.00 1.89 S ATOM 0 H CYS A 26 58.531 -6.531 5.010 1.00 1.31 H new ATOM 0 HA CYS A 26 59.345 -4.813 2.825 1.00 1.41 H new ATOM 0 HB2 CYS A 26 60.602 -6.408 5.066 1.00 1.57 H new ATOM 0 HB3 CYS A 26 61.648 -5.858 3.772 1.00 1.57 H new ATOM 0 HG CYS A 26 61.803 -4.038 5.926 1.00 1.89 H new ATOM 418 N ILE A 27 60.593 -6.537 1.280 1.00 1.45 N ATOM 419 CA ILE A 27 61.084 -7.650 0.457 1.00 1.64 C ATOM 420 C ILE A 27 62.104 -8.390 1.318 1.00 1.67 C ATOM 421 O ILE A 27 62.317 -9.579 1.186 1.00 1.95 O ATOM 422 CB ILE A 27 61.755 -7.136 -0.809 1.00 1.67 C ATOM 423 CG1 ILE A 27 61.959 -8.319 -1.747 1.00 1.81 C ATOM 424 CG2 ILE A 27 63.107 -6.513 -0.460 1.00 2.00 C ATOM 425 CD1 ILE A 27 62.171 -7.817 -3.175 1.00 2.10 C ATOM 0 H ILE A 27 60.762 -5.595 0.927 1.00 1.45 H new ATOM 0 HA ILE A 27 60.263 -8.297 0.147 1.00 1.64 H new ATOM 0 HB ILE A 27 61.135 -6.377 -1.286 1.00 1.67 H new ATOM 0 HG12 ILE A 27 62.820 -8.905 -1.426 1.00 1.81 H new ATOM 0 HG13 ILE A 27 61.092 -8.979 -1.709 1.00 1.81 H new ATOM 0 HG21 ILE A 27 63.584 -6.146 -1.369 1.00 2.00 H new ATOM 0 HG22 ILE A 27 62.958 -5.684 0.231 1.00 2.00 H new ATOM 0 HG23 ILE A 27 63.744 -7.264 0.007 1.00 2.00 H new ATOM 0 HD11 ILE A 27 62.316 -8.667 -3.842 1.00 2.10 H new ATOM 0 HD12 ILE A 27 61.297 -7.250 -3.495 1.00 2.10 H new ATOM 0 HD13 ILE A 27 63.051 -7.175 -3.208 1.00 2.10 H new ATOM 437 N ASN A 28 62.726 -7.666 2.219 1.00 1.47 N ATOM 438 CA ASN A 28 63.730 -8.279 3.130 1.00 1.57 C ATOM 439 C ASN A 28 63.058 -8.585 4.472 1.00 1.50 C ATOM 440 O ASN A 28 62.952 -9.724 4.885 1.00 1.65 O ATOM 441 CB ASN A 28 64.910 -7.303 3.330 1.00 1.59 C ATOM 442 CG ASN A 28 65.070 -6.910 4.809 1.00 1.79 C ATOM 443 OD1 ASN A 28 64.912 -7.727 5.695 1.00 2.59 O ATOM 444 ND2 ASN A 28 65.398 -5.688 5.111 1.00 1.54 N ATOM 0 H ASN A 28 62.575 -6.667 2.359 1.00 1.47 H new ATOM 0 HA ASN A 28 64.113 -9.204 2.699 1.00 1.57 H new ATOM 0 HB2 ASN A 28 65.831 -7.765 2.973 1.00 1.59 H new ATOM 0 HB3 ASN A 28 64.749 -6.408 2.730 1.00 1.59 H new ATOM 0 HD21 ASN A 28 65.521 -5.420 6.087 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.532 -4.998 4.372 1.00 1.54 H new ATOM 451 N CYS A 29 62.635 -7.560 5.173 1.00 1.37 N ATOM 452 CA CYS A 29 62.005 -7.777 6.512 1.00 1.40 C ATOM 453 C CYS A 29 60.537 -8.188 6.351 1.00 1.47 C ATOM 454 O CYS A 29 59.620 -7.416 6.566 1.00 1.58 O ATOM 455 CB CYS A 29 62.098 -6.492 7.353 1.00 1.36 C ATOM 456 SG CYS A 29 63.612 -5.569 6.952 1.00 1.22 S ATOM 0 H CYS A 29 62.699 -6.586 4.876 1.00 1.37 H new ATOM 0 HA CYS A 29 62.540 -8.578 7.022 1.00 1.40 H new ATOM 0 HB2 CYS A 29 61.225 -5.866 7.168 1.00 1.36 H new ATOM 0 HB3 CYS A 29 62.090 -6.744 8.413 1.00 1.36 H new ATOM 0 HG CYS A 29 63.666 -4.489 7.674 1.00 1.22 H new ATOM 461 N GLN A 30 60.323 -9.397 5.970 1.00 1.57 N ATOM 462 CA GLN A 30 58.942 -9.901 5.756 1.00 1.73 C ATOM 463 C GLN A 30 58.116 -9.634 6.995 1.00 1.52 C ATOM 464 O GLN A 30 56.927 -9.392 6.925 1.00 1.60 O ATOM 465 CB GLN A 30 58.981 -11.405 5.525 1.00 2.31 C ATOM 466 CG GLN A 30 59.849 -11.675 4.314 1.00 2.81 C ATOM 467 CD GLN A 30 59.331 -10.871 3.142 1.00 2.89 C ATOM 468 OE1 GLN A 30 60.141 -10.047 2.574 1.00 3.60 O flip ATOM 469 NE2 GLN A 30 58.181 -10.974 2.763 1.00 2.36 N flip ATOM 0 H GLN A 30 61.058 -10.081 5.791 1.00 1.57 H new ATOM 0 HA GLN A 30 58.506 -9.398 4.892 1.00 1.73 H new ATOM 0 HB2 GLN A 30 59.382 -11.914 6.401 1.00 2.31 H new ATOM 0 HB3 GLN A 30 57.974 -11.791 5.365 1.00 2.31 H new ATOM 0 HG2 GLN A 30 60.884 -11.406 4.526 1.00 2.81 H new ATOM 0 HG3 GLN A 30 59.839 -12.738 4.074 1.00 2.81 H new ATOM 0 HE21 GLN A 30 57.550 -11.631 3.222 1.00 2.36 H new ATOM 0 HE22 GLN A 30 57.847 -10.404 1.986 1.00 2.36 H new ATOM 478 N LYS A 31 58.730 -9.659 8.129 1.00 1.59 N ATOM 479 CA LYS A 31 57.958 -9.386 9.362 1.00 1.76 C ATOM 480 C LYS A 31 57.270 -8.039 9.159 1.00 1.63 C ATOM 481 O LYS A 31 57.734 -7.223 8.389 1.00 1.55 O ATOM 482 CB LYS A 31 58.902 -9.313 10.566 1.00 2.14 C ATOM 483 CG LYS A 31 59.653 -7.980 10.545 1.00 2.77 C ATOM 484 CD LYS A 31 60.775 -8.008 11.585 1.00 3.21 C ATOM 485 CE LYS A 31 61.620 -6.738 11.460 1.00 3.63 C ATOM 486 NZ LYS A 31 62.981 -7.092 10.964 1.00 4.30 N ATOM 0 H LYS A 31 59.723 -9.854 8.260 1.00 1.59 H new ATOM 0 HA LYS A 31 57.231 -10.175 9.552 1.00 1.76 H new ATOM 0 HB2 LYS A 31 58.335 -9.409 11.492 1.00 2.14 H new ATOM 0 HB3 LYS A 31 59.609 -10.142 10.538 1.00 2.14 H new ATOM 0 HG2 LYS A 31 60.067 -7.800 9.553 1.00 2.77 H new ATOM 0 HG3 LYS A 31 58.966 -7.161 10.758 1.00 2.77 H new ATOM 0 HD2 LYS A 31 60.354 -8.080 12.588 1.00 3.21 H new ATOM 0 HD3 LYS A 31 61.400 -8.889 11.438 1.00 3.21 H new ATOM 0 HE2 LYS A 31 61.143 -6.037 10.775 1.00 3.63 H new ATOM 0 HE3 LYS A 31 61.692 -6.240 12.427 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 63.479 -6.228 10.671 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 63.516 -7.559 11.723 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 62.898 -7.736 10.152 1.00 4.30 H new ATOM 500 N PRO A 32 56.174 -7.797 9.815 1.00 1.86 N ATOM 501 CA PRO A 32 55.440 -6.516 9.655 1.00 1.88 C ATOM 502 C PRO A 32 56.398 -5.329 9.702 1.00 1.60 C ATOM 503 O PRO A 32 57.440 -5.377 10.324 1.00 1.77 O ATOM 504 CB PRO A 32 54.476 -6.513 10.835 1.00 2.42 C ATOM 505 CG PRO A 32 54.197 -7.959 11.074 1.00 2.64 C ATOM 506 CD PRO A 32 55.499 -8.696 10.764 1.00 2.33 C ATOM 0 HA PRO A 32 54.927 -6.429 8.697 1.00 1.88 H new ATOM 0 HB2 PRO A 32 54.919 -6.041 11.712 1.00 2.42 H new ATOM 0 HB3 PRO A 32 53.564 -5.963 10.604 1.00 2.42 H new ATOM 0 HG2 PRO A 32 53.887 -8.131 12.105 1.00 2.64 H new ATOM 0 HG3 PRO A 32 53.388 -8.311 10.435 1.00 2.64 H new ATOM 0 HD2 PRO A 32 56.096 -8.855 11.662 1.00 2.33 H new ATOM 0 HD3 PRO A 32 55.313 -9.677 10.327 1.00 2.33 H new ATOM 514 N LEU A 33 56.082 -4.293 8.985 1.00 1.52 N ATOM 515 CA LEU A 33 56.997 -3.125 8.910 1.00 1.36 C ATOM 516 C LEU A 33 56.611 -2.107 9.962 1.00 1.51 C ATOM 517 O LEU A 33 55.468 -1.712 10.087 1.00 1.67 O ATOM 518 CB LEU A 33 56.856 -2.523 7.507 1.00 1.30 C ATOM 519 CG LEU A 33 57.990 -1.547 7.229 1.00 1.27 C ATOM 520 CD1 LEU A 33 59.133 -2.306 6.545 1.00 1.49 C ATOM 521 CD2 LEU A 33 57.489 -0.416 6.324 1.00 1.22 C ATOM 0 H LEU A 33 55.223 -4.204 8.443 1.00 1.52 H new ATOM 0 HA LEU A 33 58.029 -3.424 9.092 1.00 1.36 H new ATOM 0 HB2 LEU A 33 56.862 -3.318 6.761 1.00 1.30 H new ATOM 0 HB3 LEU A 33 55.898 -2.011 7.419 1.00 1.30 H new ATOM 0 HG LEU A 33 58.347 -1.111 8.162 1.00 1.27 H new ATOM 0 HD11 LEU A 33 59.954 -1.619 6.339 1.00 1.49 H new ATOM 0 HD12 LEU A 33 59.483 -3.104 7.200 1.00 1.49 H new ATOM 0 HD13 LEU A 33 58.776 -2.735 5.609 1.00 1.49 H new ATOM 0 HD21 LEU A 33 58.304 0.281 6.127 1.00 1.22 H new ATOM 0 HD22 LEU A 33 57.134 -0.834 5.382 1.00 1.22 H new ATOM 0 HD23 LEU A 33 56.673 0.111 6.818 1.00 1.22 H new ATOM 533 N SER A 34 57.576 -1.672 10.719 1.00 1.76 N ATOM 534 CA SER A 34 57.298 -0.681 11.753 1.00 2.16 C ATOM 535 C SER A 34 56.698 0.499 11.031 1.00 1.87 C ATOM 536 O SER A 34 57.196 0.927 10.009 1.00 2.08 O ATOM 537 CB SER A 34 58.603 -0.269 12.437 1.00 2.81 C ATOM 538 OG SER A 34 58.343 0.061 13.794 1.00 3.00 O ATOM 0 H SER A 34 58.549 -1.972 10.654 1.00 1.76 H new ATOM 0 HA SER A 34 56.628 -1.068 12.521 1.00 2.16 H new ATOM 0 HB2 SER A 34 59.327 -1.082 12.382 1.00 2.81 H new ATOM 0 HB3 SER A 34 59.042 0.585 11.922 1.00 2.81 H new ATOM 0 HG SER A 34 59.179 0.323 14.233 1.00 3.00 H new ATOM 544 N PRO A 35 55.629 1.003 11.521 1.00 1.68 N ATOM 545 CA PRO A 35 54.947 2.125 10.873 1.00 1.66 C ATOM 546 C PRO A 35 55.847 3.337 10.748 1.00 1.64 C ATOM 547 O PRO A 35 55.536 4.283 10.052 1.00 1.75 O ATOM 548 CB PRO A 35 53.717 2.389 11.727 1.00 1.96 C ATOM 549 CG PRO A 35 53.919 1.652 13.003 1.00 1.96 C ATOM 550 CD PRO A 35 54.958 0.573 12.750 1.00 1.89 C ATOM 0 HA PRO A 35 54.667 1.894 9.845 1.00 1.66 H new ATOM 0 HB2 PRO A 35 53.595 3.456 11.911 1.00 1.96 H new ATOM 0 HB3 PRO A 35 52.814 2.048 11.221 1.00 1.96 H new ATOM 0 HG2 PRO A 35 54.254 2.330 13.788 1.00 1.96 H new ATOM 0 HG3 PRO A 35 52.982 1.210 13.342 1.00 1.96 H new ATOM 0 HD2 PRO A 35 55.660 0.493 13.580 1.00 1.89 H new ATOM 0 HD3 PRO A 35 54.494 -0.406 12.629 1.00 1.89 H new ATOM 558 N GLU A 36 56.975 3.324 11.402 1.00 1.81 N ATOM 559 CA GLU A 36 57.870 4.502 11.269 1.00 1.95 C ATOM 560 C GLU A 36 58.344 4.555 9.822 1.00 1.85 C ATOM 561 O GLU A 36 58.354 5.593 9.191 1.00 1.94 O ATOM 562 CB GLU A 36 59.074 4.352 12.203 1.00 2.12 C ATOM 563 CG GLU A 36 58.600 4.374 13.657 1.00 2.36 C ATOM 564 CD GLU A 36 57.914 5.708 13.952 1.00 2.59 C ATOM 565 OE1 GLU A 36 58.104 6.633 13.180 1.00 2.87 O ATOM 566 OE2 GLU A 36 57.209 5.783 14.945 1.00 3.01 O ATOM 0 H GLU A 36 57.308 2.572 12.005 1.00 1.81 H new ATOM 0 HA GLU A 36 57.341 5.417 11.536 1.00 1.95 H new ATOM 0 HB2 GLU A 36 59.595 3.418 11.994 1.00 2.12 H new ATOM 0 HB3 GLU A 36 59.785 5.160 12.029 1.00 2.12 H new ATOM 0 HG2 GLU A 36 57.909 3.550 13.837 1.00 2.36 H new ATOM 0 HG3 GLU A 36 59.447 4.233 14.328 1.00 2.36 H new ATOM 573 N GLU A 37 58.682 3.417 9.278 1.00 1.70 N ATOM 574 CA GLU A 37 59.095 3.364 7.854 1.00 1.67 C ATOM 575 C GLU A 37 57.865 3.595 6.977 1.00 1.48 C ATOM 576 O GLU A 37 57.923 4.249 5.941 1.00 1.59 O ATOM 577 CB GLU A 37 59.726 2.004 7.556 1.00 1.67 C ATOM 578 CG GLU A 37 61.027 1.875 8.354 1.00 1.99 C ATOM 579 CD GLU A 37 61.710 0.548 8.020 1.00 1.90 C ATOM 580 OE1 GLU A 37 61.093 -0.261 7.351 1.00 2.26 O ATOM 581 OE2 GLU A 37 62.842 0.365 8.439 1.00 2.37 O ATOM 0 H GLU A 37 58.689 2.520 9.764 1.00 1.70 H new ATOM 0 HA GLU A 37 59.833 4.138 7.644 1.00 1.67 H new ATOM 0 HB2 GLU A 37 59.038 1.202 7.825 1.00 1.67 H new ATOM 0 HB3 GLU A 37 59.927 1.907 6.489 1.00 1.67 H new ATOM 0 HG2 GLU A 37 61.692 2.706 8.119 1.00 1.99 H new ATOM 0 HG3 GLU A 37 60.816 1.927 9.422 1.00 1.99 H new ATOM 588 N LYS A 38 56.730 3.083 7.399 1.00 1.32 N ATOM 589 CA LYS A 38 55.508 3.297 6.600 1.00 1.27 C ATOM 590 C LYS A 38 55.324 4.780 6.535 1.00 1.38 C ATOM 591 O LYS A 38 54.920 5.337 5.542 1.00 1.50 O ATOM 592 CB LYS A 38 54.269 2.726 7.296 1.00 1.37 C ATOM 593 CG LYS A 38 54.361 1.212 7.451 1.00 1.46 C ATOM 594 CD LYS A 38 53.044 0.711 8.058 1.00 1.59 C ATOM 595 CE LYS A 38 53.182 -0.757 8.442 1.00 1.90 C ATOM 596 NZ LYS A 38 52.099 -1.547 7.799 1.00 2.54 N ATOM 0 H LYS A 38 56.611 2.536 8.251 1.00 1.32 H new ATOM 0 HA LYS A 38 55.614 2.814 5.629 1.00 1.27 H new ATOM 0 HB2 LYS A 38 54.157 3.187 8.277 1.00 1.37 H new ATOM 0 HB3 LYS A 38 53.378 2.980 6.721 1.00 1.37 H new ATOM 0 HG2 LYS A 38 54.537 0.741 6.484 1.00 1.46 H new ATOM 0 HG3 LYS A 38 55.201 0.946 8.093 1.00 1.46 H new ATOM 0 HD2 LYS A 38 52.788 1.304 8.936 1.00 1.59 H new ATOM 0 HD3 LYS A 38 52.232 0.835 7.342 1.00 1.59 H new ATOM 0 HE2 LYS A 38 54.156 -1.135 8.129 1.00 1.90 H new ATOM 0 HE3 LYS A 38 53.131 -0.866 9.525 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 52.332 -2.559 7.847 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 51.202 -1.375 8.296 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 52.004 -1.260 6.804 1.00 2.54 H new ATOM 610 N GLN A 39 55.605 5.421 7.627 1.00 1.46 N ATOM 611 CA GLN A 39 55.427 6.875 7.666 1.00 1.71 C ATOM 612 C GLN A 39 56.294 7.569 6.626 1.00 1.74 C ATOM 613 O GLN A 39 55.856 8.494 5.969 1.00 1.79 O ATOM 614 CB GLN A 39 55.740 7.424 9.058 1.00 1.96 C ATOM 615 CG GLN A 39 55.444 8.919 9.034 1.00 2.19 C ATOM 616 CD GLN A 39 53.969 9.100 8.708 1.00 2.55 C ATOM 617 OE1 GLN A 39 53.618 9.062 7.452 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 53.134 9.204 9.584 1.00 3.07 N flip ATOM 0 H GLN A 39 55.949 4.995 8.488 1.00 1.46 H new ATOM 0 HA GLN A 39 54.383 7.081 7.432 1.00 1.71 H new ATOM 0 HB2 GLN A 39 55.133 6.924 9.813 1.00 1.96 H new ATOM 0 HB3 GLN A 39 56.783 7.243 9.317 1.00 1.96 H new ATOM 0 HG2 GLN A 39 55.679 9.370 9.998 1.00 2.19 H new ATOM 0 HG3 GLN A 39 56.063 9.418 8.289 1.00 2.19 H new ATOM 0 HE21 GLN A 39 53.422 9.233 10.562 1.00 3.07 H new ATOM 0 HE22 GLN A 39 52.145 9.263 9.341 1.00 3.07 H new ATOM 627 N ARG A 40 57.515 7.157 6.460 1.00 1.82 N ATOM 628 CA ARG A 40 58.355 7.846 5.446 1.00 1.99 C ATOM 629 C ARG A 40 57.752 7.666 4.047 1.00 1.81 C ATOM 630 O ARG A 40 57.671 8.608 3.257 1.00 1.83 O ATOM 631 CB ARG A 40 59.768 7.259 5.472 1.00 2.15 C ATOM 632 CG ARG A 40 60.415 7.546 6.829 1.00 2.77 C ATOM 633 CD ARG A 40 61.865 7.056 6.821 1.00 3.13 C ATOM 634 NE ARG A 40 62.426 7.144 8.198 1.00 3.94 N ATOM 635 CZ ARG A 40 63.574 6.586 8.473 1.00 4.40 C ATOM 636 NH1 ARG A 40 64.237 5.962 7.538 1.00 5.07 N ATOM 637 NH2 ARG A 40 64.060 6.655 9.682 1.00 4.47 N ATOM 0 H ARG A 40 57.961 6.393 6.968 1.00 1.82 H new ATOM 0 HA ARG A 40 58.394 8.910 5.681 1.00 1.99 H new ATOM 0 HB2 ARG A 40 59.730 6.184 5.295 1.00 2.15 H new ATOM 0 HB3 ARG A 40 60.368 7.693 4.672 1.00 2.15 H new ATOM 0 HG2 ARG A 40 60.383 8.615 7.040 1.00 2.77 H new ATOM 0 HG3 ARG A 40 59.857 7.048 7.622 1.00 2.77 H new ATOM 0 HD2 ARG A 40 61.911 6.027 6.463 1.00 3.13 H new ATOM 0 HD3 ARG A 40 62.460 7.659 6.135 1.00 3.13 H new ATOM 0 HE ARG A 40 61.913 7.640 8.927 1.00 3.94 H new ATOM 0 HH11 ARG A 40 63.858 5.910 6.592 1.00 5.07 H new ATOM 0 HH12 ARG A 40 65.134 5.526 7.753 1.00 5.07 H new ATOM 0 HH21 ARG A 40 63.543 7.145 10.412 1.00 4.47 H new ATOM 0 HH22 ARG A 40 64.957 6.219 9.897 1.00 4.47 H new ATOM 651 N HIS A 41 57.287 6.480 3.729 1.00 1.68 N ATOM 652 CA HIS A 41 56.690 6.314 2.375 1.00 1.59 C ATOM 653 C HIS A 41 55.283 6.866 2.399 1.00 1.52 C ATOM 654 O HIS A 41 54.779 7.375 1.417 1.00 1.52 O ATOM 655 CB HIS A 41 56.651 4.837 1.927 1.00 1.56 C ATOM 656 CG HIS A 41 55.590 4.081 2.675 1.00 1.94 C ATOM 657 ND1 HIS A 41 54.312 4.581 2.863 1.00 2.88 N ATOM 658 CD2 HIS A 41 55.597 2.841 3.255 1.00 2.25 C ATOM 659 CE1 HIS A 41 53.607 3.651 3.531 1.00 3.42 C ATOM 660 NE2 HIS A 41 54.344 2.568 3.795 1.00 3.04 N ATOM 0 H HIS A 41 57.295 5.652 4.325 1.00 1.68 H new ATOM 0 HA HIS A 41 57.314 6.853 1.662 1.00 1.59 H new ATOM 0 HB2 HIS A 41 56.456 4.782 0.856 1.00 1.56 H new ATOM 0 HB3 HIS A 41 57.623 4.374 2.098 1.00 1.56 H new ATOM 0 HD2 HIS A 41 56.447 2.175 3.288 1.00 2.25 H new ATOM 0 HE1 HIS A 41 52.572 3.765 3.819 1.00 3.42 H new ATOM 0 HE2 HIS A 41 54.051 1.723 4.286 1.00 3.04 H new ATOM 668 N LEU A 42 54.642 6.763 3.521 1.00 1.58 N ATOM 669 CA LEU A 42 53.266 7.273 3.622 1.00 1.66 C ATOM 670 C LEU A 42 53.291 8.774 3.380 1.00 1.75 C ATOM 671 O LEU A 42 52.413 9.325 2.747 1.00 1.80 O ATOM 672 CB LEU A 42 52.718 6.969 5.017 1.00 1.86 C ATOM 673 CG LEU A 42 51.233 7.318 5.092 1.00 1.69 C ATOM 674 CD1 LEU A 42 50.434 6.305 4.262 1.00 1.81 C ATOM 675 CD2 LEU A 42 50.776 7.248 6.556 1.00 2.19 C ATOM 0 H LEU A 42 55.017 6.345 4.373 1.00 1.58 H new ATOM 0 HA LEU A 42 52.624 6.795 2.882 1.00 1.66 H new ATOM 0 HB2 LEU A 42 52.863 5.914 5.250 1.00 1.86 H new ATOM 0 HB3 LEU A 42 53.270 7.539 5.764 1.00 1.86 H new ATOM 0 HG LEU A 42 51.068 8.322 4.701 1.00 1.69 H new ATOM 0 HD11 LEU A 42 49.373 6.550 4.312 1.00 1.81 H new ATOM 0 HD12 LEU A 42 50.766 6.342 3.225 1.00 1.81 H new ATOM 0 HD13 LEU A 42 50.594 5.302 4.659 1.00 1.81 H new ATOM 0 HD21 LEU A 42 49.716 7.496 6.619 1.00 2.19 H new ATOM 0 HD22 LEU A 42 50.936 6.240 6.939 1.00 2.19 H new ATOM 0 HD23 LEU A 42 51.351 7.958 7.151 1.00 2.19 H new ATOM 687 N ASP A 43 54.289 9.451 3.891 1.00 1.82 N ATOM 688 CA ASP A 43 54.337 10.918 3.685 1.00 1.99 C ATOM 689 C ASP A 43 54.555 11.260 2.217 1.00 1.95 C ATOM 690 O ASP A 43 53.766 11.973 1.648 1.00 1.91 O ATOM 691 CB ASP A 43 55.463 11.517 4.527 1.00 2.19 C ATOM 692 CG ASP A 43 55.123 11.366 6.011 1.00 1.83 C ATOM 693 OD1 ASP A 43 53.984 11.042 6.306 1.00 2.19 O ATOM 694 OD2 ASP A 43 56.006 11.575 6.826 1.00 2.13 O ATOM 0 H ASP A 43 55.057 9.054 4.432 1.00 1.82 H new ATOM 0 HA ASP A 43 53.380 11.339 3.994 1.00 1.99 H new ATOM 0 HB2 ASP A 43 56.405 11.015 4.305 1.00 2.19 H new ATOM 0 HB3 ASP A 43 55.597 12.570 4.279 1.00 2.19 H new ATOM 699 N LYS A 44 55.579 10.726 1.589 1.00 2.03 N ATOM 700 CA LYS A 44 55.812 11.024 0.124 1.00 2.08 C ATOM 701 C LYS A 44 56.925 10.145 -0.425 1.00 2.20 C ATOM 702 O LYS A 44 58.059 10.573 -0.513 1.00 2.39 O ATOM 703 CB LYS A 44 56.274 12.480 -0.137 1.00 2.28 C ATOM 704 CG LYS A 44 55.278 13.548 0.335 1.00 2.54 C ATOM 705 CD LYS A 44 53.979 13.442 -0.482 1.00 2.18 C ATOM 706 CE LYS A 44 53.033 14.578 -0.091 1.00 2.40 C ATOM 707 NZ LYS A 44 53.102 15.656 -1.118 1.00 2.96 N ATOM 0 H LYS A 44 56.262 10.101 2.018 1.00 2.03 H new ATOM 0 HA LYS A 44 54.851 10.843 -0.357 1.00 2.08 H new ATOM 0 HB2 LYS A 44 57.228 12.642 0.364 1.00 2.28 H new ATOM 0 HB3 LYS A 44 56.449 12.608 -1.205 1.00 2.28 H new ATOM 0 HG2 LYS A 44 55.064 13.416 1.396 1.00 2.54 H new ATOM 0 HG3 LYS A 44 55.712 14.541 0.219 1.00 2.54 H new ATOM 0 HD2 LYS A 44 54.203 13.492 -1.548 1.00 2.18 H new ATOM 0 HD3 LYS A 44 53.501 12.479 -0.301 1.00 2.18 H new ATOM 0 HE2 LYS A 44 52.013 14.204 -0.009 1.00 2.40 H new ATOM 0 HE3 LYS A 44 53.307 14.974 0.887 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 52.459 16.429 -0.853 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 54.075 16.019 -1.175 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 52.820 15.273 -2.043 1.00 2.96 H new ATOM 721 N LYS A 45 56.644 8.951 -0.832 1.00 2.16 N ATOM 722 CA LYS A 45 57.755 8.136 -1.405 1.00 2.37 C ATOM 723 C LYS A 45 57.866 8.420 -2.896 1.00 2.47 C ATOM 724 O LYS A 45 56.874 8.480 -3.595 1.00 2.66 O ATOM 725 CB LYS A 45 57.525 6.649 -1.236 1.00 2.31 C ATOM 726 CG LYS A 45 58.825 5.932 -1.593 1.00 2.69 C ATOM 727 CD LYS A 45 58.615 4.432 -1.479 1.00 2.22 C ATOM 728 CE LYS A 45 59.929 3.702 -1.767 1.00 2.39 C ATOM 729 NZ LYS A 45 60.729 3.599 -0.514 1.00 2.67 N ATOM 0 H LYS A 45 55.727 8.506 -0.799 1.00 2.16 H new ATOM 0 HA LYS A 45 58.664 8.411 -0.870 1.00 2.37 H new ATOM 0 HB2 LYS A 45 57.233 6.422 -0.211 1.00 2.31 H new ATOM 0 HB3 LYS A 45 56.713 6.312 -1.881 1.00 2.31 H new ATOM 0 HG2 LYS A 45 59.132 6.192 -2.606 1.00 2.69 H new ATOM 0 HG3 LYS A 45 59.626 6.251 -0.926 1.00 2.69 H new ATOM 0 HD2 LYS A 45 58.260 4.180 -0.480 1.00 2.22 H new ATOM 0 HD3 LYS A 45 57.847 4.108 -2.181 1.00 2.22 H new ATOM 0 HE2 LYS A 45 59.725 2.707 -2.163 1.00 2.39 H new ATOM 0 HE3 LYS A 45 60.495 4.238 -2.529 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 61.543 4.244 -0.568 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 60.135 3.859 0.299 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 61.068 2.623 -0.398 1.00 2.67 H new ATOM 743 N GLN A 46 59.052 8.578 -3.407 1.00 2.69 N ATOM 744 CA GLN A 46 59.164 8.832 -4.861 1.00 2.87 C ATOM 745 C GLN A 46 58.514 7.654 -5.582 1.00 2.61 C ATOM 746 O GLN A 46 57.818 7.818 -6.565 1.00 3.00 O ATOM 747 CB GLN A 46 60.641 8.920 -5.244 1.00 3.28 C ATOM 748 CG GLN A 46 61.266 10.121 -4.542 1.00 3.71 C ATOM 749 CD GLN A 46 62.754 10.198 -4.877 1.00 3.83 C ATOM 750 OE1 GLN A 46 63.309 9.287 -5.459 1.00 3.94 O ATOM 751 NE2 GLN A 46 63.428 11.249 -4.511 1.00 4.24 N ATOM 0 H GLN A 46 59.931 8.543 -2.891 1.00 2.69 H new ATOM 0 HA GLN A 46 58.674 9.766 -5.135 1.00 2.87 H new ATOM 0 HB2 GLN A 46 61.159 8.005 -4.957 1.00 3.28 H new ATOM 0 HB3 GLN A 46 60.744 9.020 -6.324 1.00 3.28 H new ATOM 0 HG2 GLN A 46 60.765 11.038 -4.854 1.00 3.71 H new ATOM 0 HG3 GLN A 46 61.130 10.035 -3.464 1.00 3.71 H new ATOM 0 HE21 GLN A 46 62.958 12.011 -4.023 1.00 4.24 H new ATOM 0 HE22 GLN A 46 64.426 11.310 -4.712 1.00 4.24 H new ATOM 760 N ARG A 47 58.703 6.463 -5.071 1.00 2.22 N ATOM 761 CA ARG A 47 58.060 5.277 -5.697 1.00 2.31 C ATOM 762 C ARG A 47 57.840 4.168 -4.665 1.00 1.97 C ATOM 763 O ARG A 47 58.776 3.635 -4.102 1.00 2.14 O ATOM 764 CB ARG A 47 58.951 4.748 -6.813 1.00 2.57 C ATOM 765 CG ARG A 47 59.006 5.777 -7.937 1.00 3.35 C ATOM 766 CD ARG A 47 59.795 5.211 -9.113 1.00 3.42 C ATOM 767 NE ARG A 47 59.971 6.280 -10.130 1.00 3.40 N ATOM 768 CZ ARG A 47 61.090 6.952 -10.202 1.00 3.48 C ATOM 769 NH1 ARG A 47 62.071 6.695 -9.378 1.00 3.60 N ATOM 770 NH2 ARG A 47 61.226 7.891 -11.097 1.00 3.72 N ATOM 0 H ARG A 47 59.274 6.265 -4.249 1.00 2.22 H new ATOM 0 HA ARG A 47 57.093 5.581 -6.098 1.00 2.31 H new ATOM 0 HB2 ARG A 47 59.954 4.552 -6.433 1.00 2.57 H new ATOM 0 HB3 ARG A 47 58.562 3.801 -7.188 1.00 2.57 H new ATOM 0 HG2 ARG A 47 57.996 6.037 -8.255 1.00 3.35 H new ATOM 0 HG3 ARG A 47 59.474 6.695 -7.581 1.00 3.35 H new ATOM 0 HD2 ARG A 47 60.766 4.847 -8.776 1.00 3.42 H new ATOM 0 HD3 ARG A 47 59.269 4.361 -9.546 1.00 3.42 H new ATOM 0 HE ARG A 47 59.212 6.491 -10.778 1.00 3.40 H new ATOM 0 HH11 ARG A 47 61.967 5.966 -8.672 1.00 3.60 H new ATOM 0 HH12 ARG A 47 62.941 7.224 -9.440 1.00 3.60 H new ATOM 0 HH21 ARG A 47 60.460 8.099 -11.738 1.00 3.72 H new ATOM 0 HH22 ARG A 47 62.098 8.417 -11.156 1.00 3.72 H new ATOM 784 N PHE A 48 56.613 3.778 -4.461 1.00 1.61 N ATOM 785 CA PHE A 48 56.319 2.656 -3.517 1.00 1.32 C ATOM 786 C PHE A 48 55.737 1.539 -4.394 1.00 1.24 C ATOM 787 O PHE A 48 54.926 1.804 -5.257 1.00 1.22 O ATOM 788 CB PHE A 48 55.329 3.156 -2.439 1.00 1.14 C ATOM 789 CG PHE A 48 55.431 2.382 -1.124 1.00 1.07 C ATOM 790 CD1 PHE A 48 56.678 2.008 -0.583 1.00 1.34 C ATOM 791 CD2 PHE A 48 54.257 2.047 -0.428 1.00 1.16 C ATOM 792 CE1 PHE A 48 56.734 1.311 0.629 1.00 1.36 C ATOM 793 CE2 PHE A 48 54.324 1.354 0.781 1.00 1.16 C ATOM 794 CZ PHE A 48 55.559 0.986 1.309 1.00 1.11 C ATOM 0 H PHE A 48 55.794 4.189 -4.909 1.00 1.61 H new ATOM 0 HA PHE A 48 57.193 2.289 -2.980 1.00 1.32 H new ATOM 0 HB2 PHE A 48 55.514 4.213 -2.247 1.00 1.14 H new ATOM 0 HB3 PHE A 48 54.312 3.075 -2.823 1.00 1.14 H new ATOM 0 HD1 PHE A 48 57.590 2.259 -1.104 1.00 1.34 H new ATOM 0 HD2 PHE A 48 53.296 2.328 -0.832 1.00 1.16 H new ATOM 0 HE1 PHE A 48 57.690 1.023 1.040 1.00 1.36 H new ATOM 0 HE2 PHE A 48 53.416 1.102 1.309 1.00 1.16 H new ATOM 0 HZ PHE A 48 55.608 0.449 2.245 1.00 1.11 H new ATOM 804 N HIS A 49 56.176 0.316 -4.253 1.00 1.30 N ATOM 805 CA HIS A 49 55.660 -0.747 -5.176 1.00 1.34 C ATOM 806 C HIS A 49 54.816 -1.794 -4.452 1.00 1.24 C ATOM 807 O HIS A 49 55.116 -2.214 -3.352 1.00 1.19 O ATOM 808 CB HIS A 49 56.844 -1.438 -5.846 1.00 1.63 C ATOM 809 CG HIS A 49 57.614 -0.438 -6.665 1.00 2.16 C ATOM 810 ND1 HIS A 49 57.102 0.111 -7.830 1.00 2.89 N ATOM 811 CD2 HIS A 49 58.858 0.119 -6.504 1.00 2.79 C ATOM 812 CE1 HIS A 49 58.024 0.959 -8.320 1.00 3.74 C ATOM 813 NE2 HIS A 49 59.116 1.001 -7.549 1.00 3.73 N ATOM 0 H HIS A 49 56.854 0.008 -3.556 1.00 1.30 H new ATOM 0 HA HIS A 49 55.018 -0.262 -5.911 1.00 1.34 H new ATOM 0 HB2 HIS A 49 57.493 -1.882 -5.092 1.00 1.63 H new ATOM 0 HB3 HIS A 49 56.492 -2.250 -6.482 1.00 1.63 H new ATOM 0 HD2 HIS A 49 59.534 -0.095 -5.690 1.00 2.79 H new ATOM 0 HE1 HIS A 49 57.898 1.535 -9.225 1.00 3.74 H new ATOM 0 HE2 HIS A 49 59.957 1.559 -7.695 1.00 3.73 H new ATOM 821 N ASN A 50 53.753 -2.215 -5.089 1.00 1.31 N ATOM 822 CA ASN A 50 52.853 -3.238 -4.489 1.00 1.32 C ATOM 823 C ASN A 50 52.902 -4.554 -5.263 1.00 1.63 C ATOM 824 O ASN A 50 52.653 -4.602 -6.459 1.00 1.75 O ATOM 825 CB ASN A 50 51.418 -2.739 -4.515 1.00 1.31 C ATOM 826 CG ASN A 50 50.508 -3.779 -3.860 1.00 1.48 C ATOM 827 OD1 ASN A 50 49.703 -4.403 -4.523 1.00 2.04 O ATOM 828 ND2 ASN A 50 50.635 -4.024 -2.591 1.00 1.55 N ATOM 0 H ASN A 50 53.469 -1.887 -6.012 1.00 1.31 H new ATOM 0 HA ASN A 50 53.192 -3.408 -3.467 1.00 1.32 H new ATOM 0 HB2 ASN A 50 51.342 -1.789 -3.987 1.00 1.31 H new ATOM 0 HB3 ASN A 50 51.102 -2.559 -5.543 1.00 1.31 H new ATOM 0 HD21 ASN A 50 50.059 -4.741 -2.150 1.00 1.55 H new ATOM 0 HD22 ASN A 50 51.311 -3.500 -2.036 1.00 1.55 H new ATOM 835 N ILE A 51 53.150 -5.624 -4.561 1.00 1.84 N ATOM 836 CA ILE A 51 53.146 -6.970 -5.185 1.00 2.23 C ATOM 837 C ILE A 51 51.998 -7.732 -4.540 1.00 2.31 C ATOM 838 O ILE A 51 51.751 -7.592 -3.360 1.00 2.11 O ATOM 839 CB ILE A 51 54.465 -7.694 -4.929 1.00 2.50 C ATOM 840 CG1 ILE A 51 55.608 -6.848 -5.478 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.450 -9.054 -5.633 1.00 2.95 C ATOM 842 CD1 ILE A 51 56.940 -7.528 -5.172 1.00 2.95 C ATOM 0 H ILE A 51 53.359 -5.619 -3.563 1.00 1.84 H new ATOM 0 HA ILE A 51 53.026 -6.897 -6.266 1.00 2.23 H new ATOM 0 HB ILE A 51 54.600 -7.847 -3.858 1.00 2.50 H new ATOM 0 HG12 ILE A 51 55.493 -6.718 -6.554 1.00 2.66 H new ATOM 0 HG13 ILE A 51 55.585 -5.854 -5.032 1.00 2.66 H new ATOM 0 HG21 ILE A 51 55.393 -9.569 -5.449 1.00 2.95 H new ATOM 0 HG22 ILE A 51 53.627 -9.655 -5.247 1.00 2.95 H new ATOM 0 HG23 ILE A 51 54.320 -8.907 -6.705 1.00 2.95 H new ATOM 0 HD11 ILE A 51 57.757 -6.922 -5.565 1.00 2.95 H new ATOM 0 HD12 ILE A 51 57.054 -7.635 -4.093 1.00 2.95 H new ATOM 0 HD13 ILE A 51 56.962 -8.513 -5.639 1.00 2.95 H new ATOM 854 N ARG A 52 51.259 -8.501 -5.278 1.00 2.70 N ATOM 855 CA ARG A 52 50.117 -9.192 -4.635 1.00 2.89 C ATOM 856 C ARG A 52 50.626 -9.943 -3.404 1.00 2.74 C ATOM 857 O ARG A 52 51.694 -10.522 -3.408 1.00 2.95 O ATOM 858 CB ARG A 52 49.503 -10.185 -5.623 1.00 3.43 C ATOM 859 CG ARG A 52 48.933 -9.423 -6.822 1.00 3.60 C ATOM 860 CD ARG A 52 48.229 -10.401 -7.764 1.00 4.27 C ATOM 861 NE ARG A 52 47.879 -9.702 -9.033 1.00 4.76 N ATOM 862 CZ ARG A 52 46.869 -8.876 -9.067 1.00 5.02 C ATOM 863 NH1 ARG A 52 46.155 -8.672 -7.994 1.00 5.33 N ATOM 864 NH2 ARG A 52 46.571 -8.257 -10.175 1.00 5.19 N ATOM 0 H ARG A 52 51.390 -8.679 -6.274 1.00 2.70 H new ATOM 0 HA ARG A 52 49.360 -8.466 -4.339 1.00 2.89 H new ATOM 0 HB2 ARG A 52 50.258 -10.897 -5.956 1.00 3.43 H new ATOM 0 HB3 ARG A 52 48.715 -10.760 -5.136 1.00 3.43 H new ATOM 0 HG2 ARG A 52 48.231 -8.661 -6.482 1.00 3.60 H new ATOM 0 HG3 ARG A 52 49.733 -8.905 -7.351 1.00 3.60 H new ATOM 0 HD2 ARG A 52 48.877 -11.253 -7.972 1.00 4.27 H new ATOM 0 HD3 ARG A 52 47.328 -10.793 -7.292 1.00 4.27 H new ATOM 0 HE ARG A 52 48.429 -9.869 -9.875 1.00 4.76 H new ATOM 0 HH11 ARG A 52 46.386 -9.158 -7.128 1.00 5.33 H new ATOM 0 HH12 ARG A 52 45.366 -8.026 -8.022 1.00 5.33 H new ATOM 0 HH21 ARG A 52 47.127 -8.418 -11.015 1.00 5.19 H new ATOM 0 HH22 ARG A 52 45.782 -7.611 -10.202 1.00 5.19 H new ATOM 878 N GLY A 53 49.857 -9.938 -2.352 1.00 2.47 N ATOM 879 CA GLY A 53 50.266 -10.649 -1.111 1.00 2.39 C ATOM 880 C GLY A 53 51.455 -9.950 -0.429 1.00 2.26 C ATOM 881 O GLY A 53 51.604 -10.020 0.775 1.00 2.34 O ATOM 0 H GLY A 53 48.954 -9.467 -2.299 1.00 2.47 H new ATOM 0 HA2 GLY A 53 49.423 -10.693 -0.421 1.00 2.39 H new ATOM 0 HA3 GLY A 53 50.536 -11.677 -1.351 1.00 2.39 H new ATOM 885 N ARG A 54 52.324 -9.301 -1.168 1.00 2.12 N ATOM 886 CA ARG A 54 53.499 -8.648 -0.509 1.00 2.09 C ATOM 887 C ARG A 54 53.655 -7.185 -0.943 1.00 1.78 C ATOM 888 O ARG A 54 53.369 -6.823 -2.067 1.00 1.75 O ATOM 889 CB ARG A 54 54.768 -9.417 -0.885 1.00 2.42 C ATOM 890 CG ARG A 54 54.696 -10.834 -0.314 1.00 2.62 C ATOM 891 CD ARG A 54 56.011 -11.564 -0.590 1.00 2.74 C ATOM 892 NE ARG A 54 56.276 -11.570 -2.057 1.00 2.95 N ATOM 893 CZ ARG A 54 56.891 -12.582 -2.608 1.00 3.27 C ATOM 894 NH1 ARG A 54 57.280 -13.590 -1.877 1.00 3.50 N ATOM 895 NH2 ARG A 54 57.117 -12.584 -3.894 1.00 3.68 N ATOM 0 H ARG A 54 52.273 -9.196 -2.181 1.00 2.12 H new ATOM 0 HA ARG A 54 53.337 -8.665 0.569 1.00 2.09 H new ATOM 0 HB2 ARG A 54 54.874 -9.456 -1.969 1.00 2.42 H new ATOM 0 HB3 ARG A 54 55.646 -8.902 -0.497 1.00 2.42 H new ATOM 0 HG2 ARG A 54 54.508 -10.796 0.759 1.00 2.62 H new ATOM 0 HG3 ARG A 54 53.865 -11.377 -0.764 1.00 2.62 H new ATOM 0 HD2 ARG A 54 56.830 -11.073 -0.064 1.00 2.74 H new ATOM 0 HD3 ARG A 54 55.958 -12.586 -0.215 1.00 2.74 H new ATOM 0 HE ARG A 54 55.976 -10.782 -2.632 1.00 2.95 H new ATOM 0 HH11 ARG A 54 57.104 -13.589 -0.872 1.00 3.50 H new ATOM 0 HH12 ARG A 54 57.760 -14.379 -2.310 1.00 3.50 H new ATOM 0 HH21 ARG A 54 56.813 -11.796 -4.466 1.00 3.68 H new ATOM 0 HH22 ARG A 54 57.597 -13.373 -4.326 1.00 3.68 H new ATOM 909 N TRP A 55 54.151 -6.349 -0.064 1.00 1.59 N ATOM 910 CA TRP A 55 54.377 -4.918 -0.424 1.00 1.34 C ATOM 911 C TRP A 55 55.890 -4.659 -0.472 1.00 1.37 C ATOM 912 O TRP A 55 56.645 -5.235 0.283 1.00 1.44 O ATOM 913 CB TRP A 55 53.699 -3.997 0.595 1.00 1.16 C ATOM 914 CG TRP A 55 52.718 -3.126 -0.129 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.376 -3.322 -0.209 1.00 1.31 C ATOM 916 CD2 TRP A 55 52.999 -1.939 -0.911 1.00 0.87 C ATOM 917 NE1 TRP A 55 50.827 -2.325 -0.993 1.00 1.25 N ATOM 918 CE2 TRP A 55 51.789 -1.450 -1.451 1.00 0.96 C ATOM 919 CE3 TRP A 55 54.182 -1.246 -1.200 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.757 -0.315 -2.257 1.00 0.88 C ATOM 921 CZ3 TRP A 55 54.151 -0.105 -2.005 1.00 0.84 C ATOM 922 CH2 TRP A 55 52.944 0.360 -2.536 1.00 0.80 C ATOM 0 H TRP A 55 54.409 -6.599 0.891 1.00 1.59 H new ATOM 0 HA TRP A 55 53.941 -4.707 -1.400 1.00 1.34 H new ATOM 0 HB2 TRP A 55 53.191 -4.586 1.358 1.00 1.16 H new ATOM 0 HB3 TRP A 55 54.443 -3.386 1.106 1.00 1.16 H new ATOM 0 HD1 TRP A 55 50.828 -4.125 0.262 1.00 1.31 H new ATOM 0 HE1 TRP A 55 49.833 -2.246 -1.206 1.00 1.25 H new ATOM 0 HE3 TRP A 55 55.122 -1.596 -0.799 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 50.821 0.039 -2.662 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 55.068 0.423 -2.219 1.00 0.84 H new ATOM 0 HH2 TRP A 55 52.932 1.241 -3.161 1.00 0.80 H new ATOM 933 N THR A 56 56.347 -3.838 -1.380 1.00 1.42 N ATOM 934 CA THR A 56 57.817 -3.597 -1.494 1.00 1.64 C ATOM 935 C THR A 56 58.157 -2.108 -1.591 1.00 1.58 C ATOM 936 O THR A 56 57.305 -1.260 -1.775 1.00 1.54 O ATOM 937 CB THR A 56 58.359 -4.326 -2.724 1.00 1.95 C ATOM 938 OG1 THR A 56 57.931 -3.654 -3.900 1.00 2.97 O ATOM 939 CG2 THR A 56 57.841 -5.764 -2.733 1.00 2.51 C ATOM 0 H THR A 56 55.769 -3.325 -2.046 1.00 1.42 H new ATOM 0 HA THR A 56 58.284 -3.981 -0.587 1.00 1.64 H new ATOM 0 HB THR A 56 59.448 -4.336 -2.692 1.00 1.95 H new ATOM 0 HG1 THR A 56 58.280 -4.120 -4.688 1.00 2.97 H new ATOM 0 HG21 THR A 56 58.227 -6.284 -3.610 1.00 2.51 H new ATOM 0 HG22 THR A 56 58.175 -6.277 -1.831 1.00 2.51 H new ATOM 0 HG23 THR A 56 56.751 -5.758 -2.765 1.00 2.51 H new ATOM 947 N GLY A 57 59.424 -1.807 -1.472 1.00 1.68 N ATOM 948 CA GLY A 57 59.906 -0.398 -1.555 1.00 1.73 C ATOM 949 C GLY A 57 60.133 0.110 -0.140 1.00 1.86 C ATOM 950 O GLY A 57 60.974 0.950 0.112 1.00 2.16 O ATOM 0 H GLY A 57 60.160 -2.496 -1.317 1.00 1.68 H new ATOM 0 HA2 GLY A 57 60.830 -0.346 -2.131 1.00 1.73 H new ATOM 0 HA3 GLY A 57 59.174 0.225 -2.070 1.00 1.73 H new ATOM 954 N ARG A 58 59.405 -0.429 0.787 1.00 2.24 N ATOM 955 CA ARG A 58 59.573 -0.037 2.206 1.00 2.55 C ATOM 956 C ARG A 58 60.940 -0.447 2.701 1.00 1.60 C ATOM 957 O ARG A 58 61.569 0.251 3.469 1.00 1.78 O ATOM 958 CB ARG A 58 58.509 -0.731 3.027 1.00 3.48 C ATOM 959 CG ARG A 58 58.670 -2.245 2.908 1.00 3.78 C ATOM 960 CD ARG A 58 57.356 -2.900 3.323 1.00 4.78 C ATOM 961 NE ARG A 58 56.274 -2.465 2.391 1.00 5.18 N ATOM 962 CZ ARG A 58 55.217 -1.839 2.847 1.00 4.98 C ATOM 963 NH1 ARG A 58 55.042 -1.675 4.130 1.00 4.52 N ATOM 964 NH2 ARG A 58 54.321 -1.384 2.013 1.00 5.42 N ATOM 0 H ARG A 58 58.689 -1.136 0.620 1.00 2.24 H new ATOM 0 HA ARG A 58 59.477 1.045 2.301 1.00 2.55 H new ATOM 0 HB2 ARG A 58 58.587 -0.429 4.071 1.00 3.48 H new ATOM 0 HB3 ARG A 58 57.519 -0.433 2.682 1.00 3.48 H new ATOM 0 HG2 ARG A 58 58.925 -2.521 1.885 1.00 3.78 H new ATOM 0 HG3 ARG A 58 59.485 -2.591 3.544 1.00 3.78 H new ATOM 0 HD2 ARG A 58 57.455 -3.985 3.303 1.00 4.78 H new ATOM 0 HD3 ARG A 58 57.104 -2.622 4.346 1.00 4.78 H new ATOM 0 HE ARG A 58 56.358 -2.656 1.393 1.00 5.18 H new ATOM 0 HH11 ARG A 58 55.732 -2.036 4.789 1.00 4.52 H new ATOM 0 HH12 ARG A 58 54.215 -1.186 4.474 1.00 4.52 H new ATOM 0 HH21 ARG A 58 54.445 -1.516 1.009 1.00 5.42 H new ATOM 0 HH22 ARG A 58 53.497 -0.896 2.365 1.00 5.42 H new ATOM 978 N CYS A 59 61.403 -1.585 2.294 1.00 1.23 N ATOM 979 CA CYS A 59 62.717 -2.019 2.782 1.00 1.33 C ATOM 980 C CYS A 59 63.756 -1.003 2.339 1.00 1.72 C ATOM 981 O CYS A 59 64.744 -0.777 3.008 1.00 2.10 O ATOM 982 CB CYS A 59 63.073 -3.400 2.268 1.00 1.78 C ATOM 983 SG CYS A 59 64.153 -4.119 3.508 1.00 1.81 S ATOM 0 H CYS A 59 60.932 -2.223 1.653 1.00 1.23 H new ATOM 0 HA CYS A 59 62.691 -2.079 3.870 1.00 1.33 H new ATOM 0 HB2 CYS A 59 62.179 -4.008 2.128 1.00 1.78 H new ATOM 0 HB3 CYS A 59 63.573 -3.341 1.301 1.00 1.78 H new ATOM 0 HG CYS A 59 63.465 -4.392 4.577 1.00 1.81 H new ATOM 988 N MET A 60 63.543 -0.365 1.225 1.00 2.25 N ATOM 989 CA MET A 60 64.529 0.646 0.791 1.00 2.82 C ATOM 990 C MET A 60 64.681 1.628 1.944 1.00 2.49 C ATOM 991 O MET A 60 65.760 2.089 2.246 1.00 2.60 O ATOM 992 CB MET A 60 64.016 1.378 -0.451 1.00 3.75 C ATOM 993 CG MET A 60 65.116 2.291 -0.995 1.00 4.44 C ATOM 994 SD MET A 60 64.446 3.311 -2.332 1.00 5.37 S ATOM 995 CE MET A 60 64.062 1.960 -3.474 1.00 5.65 C ATOM 0 H MET A 60 62.742 -0.499 0.608 1.00 2.25 H new ATOM 0 HA MET A 60 65.482 0.182 0.538 1.00 2.82 H new ATOM 0 HB2 MET A 60 63.716 0.658 -1.213 1.00 3.75 H new ATOM 0 HB3 MET A 60 63.132 1.965 -0.201 1.00 3.75 H new ATOM 0 HG2 MET A 60 65.504 2.926 -0.198 1.00 4.44 H new ATOM 0 HG3 MET A 60 65.951 1.694 -1.362 1.00 4.44 H new ATOM 0 HE1 MET A 60 64.094 2.330 -4.499 1.00 5.65 H new ATOM 0 HE2 MET A 60 64.795 1.162 -3.353 1.00 5.65 H new ATOM 0 HE3 MET A 60 63.066 1.574 -3.259 1.00 5.65 H new