USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 509 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 42 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 48 GLN :FLIP amide:sc= -0.378 F(o=-1.4,f=-0.38) USER MOD Single : A 11 SER OG : rot 0:sc= 0.208 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0675 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 145:sc= -1.37 (180deg=-3.22!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0.437 USER MOD Single : A 24 ASN : amide:sc= -0.418 K(o=-0.42,f=-7.1!) USER MOD Single : A 26 HIS : no HD1:sc=-0.00023 X(o=-0.00023,f=-0.00023) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.183 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 175:sc= -0.225 USER MOD Single : A 55 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.41) USER MOD Single : A 63 GLN : amide:sc= 0.124 X(o=0.12,f=-0.33) USER MOD Single : A 66 GLN : amide:sc= -1.21 K(o=-1.2,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.563 9.599 5.476 1.00 14.52 N ATOM 88 CA CYS A 8 3.450 8.720 5.295 1.00 21.31 C ATOM 89 C CYS A 8 2.568 9.218 4.157 1.00 73.42 C ATOM 90 O CYS A 8 3.022 9.995 3.317 1.00 54.53 O ATOM 91 CB CYS A 8 2.696 8.639 6.597 1.00 51.41 C ATOM 92 SG CYS A 8 2.418 10.250 7.326 1.00 74.33 S ATOM 0 HA CYS A 8 3.789 7.721 5.021 1.00 21.31 H new ATOM 0 HB2 CYS A 8 1.737 8.149 6.428 1.00 51.41 H new ATOM 0 HB3 CYS A 8 3.253 8.017 7.298 1.00 51.41 H new ATOM 97 N CYS A 9 1.338 8.755 4.092 1.00 52.04 N ATOM 98 CA CYS A 9 0.469 9.194 3.041 1.00 10.10 C ATOM 99 C CYS A 9 -0.345 10.389 3.550 1.00 14.22 C ATOM 100 O CYS A 9 -0.137 10.844 4.682 1.00 63.45 O ATOM 101 CB CYS A 9 -0.445 8.063 2.587 1.00 73.02 C ATOM 102 SG CYS A 9 -0.739 8.063 0.798 1.00 63.12 S ATOM 0 H CYS A 9 0.930 8.087 4.746 1.00 52.04 H new ATOM 0 HA CYS A 9 1.060 9.497 2.177 1.00 10.10 H new ATOM 0 HB2 CYS A 9 -0.005 7.109 2.877 1.00 73.02 H new ATOM 0 HB3 CYS A 9 -1.400 8.144 3.106 1.00 73.02 H new ATOM 107 N LEU A 10 -1.266 10.879 2.748 1.00 62.44 N ATOM 108 CA LEU A 10 -2.025 12.059 3.110 1.00 31.23 C ATOM 109 C LEU A 10 -3.484 11.737 3.443 1.00 61.02 C ATOM 110 O LEU A 10 -3.950 12.004 4.553 1.00 60.10 O ATOM 111 CB LEU A 10 -1.948 13.112 1.990 1.00 63.10 C ATOM 112 CG LEU A 10 -0.543 13.636 1.646 1.00 21.04 C ATOM 113 CD1 LEU A 10 -0.605 14.627 0.501 1.00 62.24 C ATOM 114 CD2 LEU A 10 0.106 14.280 2.866 1.00 2.31 C ATOM 0 H LEU A 10 -1.508 10.479 1.841 1.00 62.44 H new ATOM 0 HA LEU A 10 -1.573 12.465 4.015 1.00 31.23 H new ATOM 0 HB2 LEU A 10 -2.385 12.685 1.087 1.00 63.10 H new ATOM 0 HB3 LEU A 10 -2.570 13.961 2.274 1.00 63.10 H new ATOM 0 HG LEU A 10 0.067 12.787 1.336 1.00 21.04 H new ATOM 0 HD11 LEU A 10 0.399 14.985 0.275 1.00 62.24 H new ATOM 0 HD12 LEU A 10 -1.024 14.140 -0.380 1.00 62.24 H new ATOM 0 HD13 LEU A 10 -1.235 15.470 0.783 1.00 62.24 H new ATOM 0 HD21 LEU A 10 1.099 14.644 2.601 1.00 2.31 H new ATOM 0 HD22 LEU A 10 -0.507 15.114 3.206 1.00 2.31 H new ATOM 0 HD23 LEU A 10 0.191 13.543 3.664 1.00 2.31 H new ATOM 126 N SER A 11 -4.203 11.161 2.498 1.00 33.33 N ATOM 127 CA SER A 11 -5.641 10.898 2.668 1.00 33.21 C ATOM 128 C SER A 11 -6.099 9.870 1.654 1.00 72.10 C ATOM 129 O SER A 11 -5.638 9.889 0.510 1.00 71.20 O ATOM 130 CB SER A 11 -6.457 12.198 2.469 1.00 75.42 C ATOM 131 OG SER A 11 -6.114 13.197 3.432 1.00 15.10 O ATOM 0 H SER A 11 -3.825 10.862 1.599 1.00 33.33 H new ATOM 0 HA SER A 11 -5.804 10.522 3.678 1.00 33.21 H new ATOM 0 HB2 SER A 11 -6.282 12.586 1.466 1.00 75.42 H new ATOM 0 HB3 SER A 11 -7.521 11.973 2.543 1.00 75.42 H new ATOM 0 HG SER A 11 -5.421 12.849 4.031 1.00 15.10 H new ATOM 137 N VAL A 12 -6.986 8.972 2.046 1.00 0.23 N ATOM 138 CA VAL A 12 -7.455 7.983 1.105 1.00 12.11 C ATOM 139 C VAL A 12 -8.796 8.441 0.563 1.00 62.21 C ATOM 140 O VAL A 12 -9.525 9.180 1.235 1.00 74.33 O ATOM 141 CB VAL A 12 -7.580 6.541 1.724 1.00 5.22 C ATOM 142 CG1 VAL A 12 -6.437 6.232 2.669 1.00 2.33 C ATOM 143 CG2 VAL A 12 -8.933 6.241 2.350 1.00 35.35 C ATOM 0 H VAL A 12 -7.384 8.910 2.983 1.00 0.23 H new ATOM 0 HA VAL A 12 -6.716 7.901 0.308 1.00 12.11 H new ATOM 0 HB VAL A 12 -7.506 5.861 0.875 1.00 5.22 H new ATOM 0 HG11 VAL A 12 -6.561 5.228 3.074 1.00 2.33 H new ATOM 0 HG12 VAL A 12 -5.492 6.291 2.129 1.00 2.33 H new ATOM 0 HG13 VAL A 12 -6.434 6.955 3.485 1.00 2.33 H new ATOM 0 HG21 VAL A 12 -8.931 5.228 2.751 1.00 35.35 H new ATOM 0 HG22 VAL A 12 -9.127 6.950 3.155 1.00 35.35 H new ATOM 0 HG23 VAL A 12 -9.712 6.330 1.593 1.00 35.35 H new ATOM 153 N THR A 13 -9.107 8.042 -0.622 1.00 2.04 N ATOM 154 CA THR A 13 -10.360 8.431 -1.227 1.00 2.12 C ATOM 155 C THR A 13 -11.411 7.336 -0.962 1.00 61.31 C ATOM 156 O THR A 13 -11.090 6.321 -0.307 1.00 74.13 O ATOM 157 CB THR A 13 -10.199 8.764 -2.753 1.00 14.41 C ATOM 158 OG1 THR A 13 -11.433 9.240 -3.320 1.00 44.22 O ATOM 159 CG2 THR A 13 -9.718 7.570 -3.540 1.00 44.32 C ATOM 0 H THR A 13 -8.518 7.445 -1.202 1.00 2.04 H new ATOM 0 HA THR A 13 -10.707 9.357 -0.768 1.00 2.12 H new ATOM 0 HB THR A 13 -9.448 9.552 -2.819 1.00 14.41 H new ATOM 0 HG1 THR A 13 -11.301 9.440 -4.270 1.00 44.22 H new ATOM 0 HG21 THR A 13 -9.620 7.842 -4.591 1.00 44.32 H new ATOM 0 HG22 THR A 13 -8.750 7.248 -3.157 1.00 44.32 H new ATOM 0 HG23 THR A 13 -10.436 6.756 -3.442 1.00 44.32 H new ATOM 167 N GLN A 14 -12.653 7.558 -1.433 1.00 12.14 N ATOM 168 CA GLN A 14 -13.788 6.644 -1.222 1.00 64.15 C ATOM 169 C GLN A 14 -13.369 5.199 -1.480 1.00 24.20 C ATOM 170 O GLN A 14 -13.673 4.303 -0.696 1.00 44.23 O ATOM 171 CB GLN A 14 -14.956 7.049 -2.115 1.00 2.34 C ATOM 172 CG GLN A 14 -16.206 6.222 -1.914 1.00 45.43 C ATOM 173 CD GLN A 14 -17.345 6.687 -2.785 1.00 51.14 C ATOM 174 OE1 GLN A 14 -18.140 7.538 -2.388 1.00 25.31 O ATOM 175 NE2 GLN A 14 -17.430 6.156 -3.971 1.00 64.33 N ATOM 0 H GLN A 14 -12.897 8.386 -1.976 1.00 12.14 H new ATOM 0 HA GLN A 14 -14.111 6.714 -0.183 1.00 64.15 H new ATOM 0 HB2 GLN A 14 -15.194 8.097 -1.931 1.00 2.34 H new ATOM 0 HB3 GLN A 14 -14.646 6.971 -3.157 1.00 2.34 H new ATOM 0 HG2 GLN A 14 -15.987 5.177 -2.133 1.00 45.43 H new ATOM 0 HG3 GLN A 14 -16.508 6.272 -0.868 1.00 45.43 H new ATOM 0 HE21 GLN A 14 -16.752 5.453 -4.265 1.00 64.33 H new ATOM 0 HE22 GLN A 14 -18.175 6.443 -4.606 1.00 64.33 H new ATOM 184 N LYS A 15 -12.682 4.989 -2.570 1.00 21.13 N ATOM 185 CA LYS A 15 -12.020 3.747 -2.844 1.00 22.24 C ATOM 186 C LYS A 15 -10.961 4.003 -3.887 1.00 2.52 C ATOM 187 O LYS A 15 -11.275 4.140 -5.064 1.00 3.50 O ATOM 188 CB LYS A 15 -12.968 2.629 -3.272 1.00 51.42 C ATOM 189 CG LYS A 15 -12.243 1.305 -3.452 1.00 5.22 C ATOM 190 CD LYS A 15 -13.163 0.135 -3.851 1.00 63.00 C ATOM 191 CE LYS A 15 -14.084 -0.378 -2.718 1.00 63.02 C ATOM 192 NZ LYS A 15 -15.076 0.610 -2.228 1.00 70.25 N ATOM 0 H LYS A 15 -12.566 5.689 -3.303 1.00 21.13 H new ATOM 0 HA LYS A 15 -11.569 3.387 -1.919 1.00 22.24 H new ATOM 0 HB2 LYS A 15 -13.753 2.514 -2.525 1.00 51.42 H new ATOM 0 HB3 LYS A 15 -13.456 2.905 -4.207 1.00 51.42 H new ATOM 0 HG2 LYS A 15 -11.473 1.425 -4.215 1.00 5.22 H new ATOM 0 HG3 LYS A 15 -11.734 1.052 -2.522 1.00 5.22 H new ATOM 0 HD2 LYS A 15 -13.783 0.448 -4.691 1.00 63.00 H new ATOM 0 HD3 LYS A 15 -12.545 -0.692 -4.201 1.00 63.00 H new ATOM 0 HE2 LYS A 15 -14.616 -1.261 -3.073 1.00 63.02 H new ATOM 0 HE3 LYS A 15 -13.463 -0.695 -1.880 1.00 63.02 H new ATOM 0 HZ1 LYS A 15 -15.956 0.120 -1.971 1.00 70.25 H new ATOM 0 HZ2 LYS A 15 -14.695 1.099 -1.393 1.00 70.25 H new ATOM 0 HZ3 LYS A 15 -15.273 1.305 -2.976 1.00 70.25 H new ATOM 206 N PRO A 16 -9.701 4.151 -3.448 1.00 44.32 N ATOM 207 CA PRO A 16 -8.577 4.500 -4.321 1.00 3.12 C ATOM 208 C PRO A 16 -8.387 3.636 -5.595 1.00 32.31 C ATOM 209 O PRO A 16 -8.831 4.030 -6.684 1.00 1.43 O ATOM 210 CB PRO A 16 -7.353 4.461 -3.394 1.00 51.40 C ATOM 211 CG PRO A 16 -7.821 3.789 -2.147 1.00 10.33 C ATOM 212 CD PRO A 16 -9.262 4.038 -2.036 1.00 11.41 C ATOM 0 HA PRO A 16 -8.758 5.476 -4.771 1.00 3.12 H new ATOM 0 HB2 PRO A 16 -6.531 3.911 -3.852 1.00 51.40 H new ATOM 0 HB3 PRO A 16 -6.987 5.466 -3.185 1.00 51.40 H new ATOM 0 HG2 PRO A 16 -7.617 2.719 -2.187 1.00 10.33 H new ATOM 0 HG3 PRO A 16 -7.294 4.182 -1.277 1.00 10.33 H new ATOM 0 HD2 PRO A 16 -9.772 3.224 -1.521 1.00 11.41 H new ATOM 0 HD3 PRO A 16 -9.470 4.950 -1.476 1.00 11.41 H new ATOM 220 N ILE A 17 -7.764 2.477 -5.472 1.00 24.43 N ATOM 221 CA ILE A 17 -7.429 1.656 -6.645 1.00 75.43 C ATOM 222 C ILE A 17 -7.474 0.186 -6.296 1.00 53.21 C ATOM 223 O ILE A 17 -7.262 -0.170 -5.144 1.00 22.04 O ATOM 224 CB ILE A 17 -5.982 1.955 -7.230 1.00 75.41 C ATOM 225 CG1 ILE A 17 -4.816 1.621 -6.235 1.00 63.33 C ATOM 226 CG2 ILE A 17 -5.851 3.360 -7.799 1.00 12.52 C ATOM 227 CD1 ILE A 17 -4.804 2.394 -4.929 1.00 50.24 C ATOM 0 H ILE A 17 -7.477 2.076 -4.579 1.00 24.43 H new ATOM 0 HA ILE A 17 -8.174 1.914 -7.398 1.00 75.43 H new ATOM 0 HB ILE A 17 -5.874 1.262 -8.064 1.00 75.41 H new ATOM 0 HG12 ILE A 17 -4.859 0.557 -6.002 1.00 63.33 H new ATOM 0 HG13 ILE A 17 -3.869 1.798 -6.746 1.00 63.33 H new ATOM 0 HG21 ILE A 17 -4.841 3.504 -8.183 1.00 12.52 H new ATOM 0 HG22 ILE A 17 -6.569 3.493 -8.608 1.00 12.52 H new ATOM 0 HG23 ILE A 17 -6.048 4.090 -7.014 1.00 12.52 H new ATOM 0 HD11 ILE A 17 -3.953 2.077 -4.326 1.00 50.24 H new ATOM 0 HD12 ILE A 17 -4.723 3.461 -5.138 1.00 50.24 H new ATOM 0 HD13 ILE A 17 -5.728 2.201 -4.383 1.00 50.24 H new ATOM 239 N PRO A 18 -7.755 -0.685 -7.278 1.00 11.50 N ATOM 240 CA PRO A 18 -7.719 -2.129 -7.077 1.00 74.12 C ATOM 241 C PRO A 18 -6.308 -2.605 -6.692 1.00 14.54 C ATOM 242 O PRO A 18 -5.301 -2.138 -7.241 1.00 13.34 O ATOM 243 CB PRO A 18 -8.122 -2.707 -8.443 1.00 52.41 C ATOM 244 CG PRO A 18 -7.923 -1.595 -9.414 1.00 21.03 C ATOM 245 CD PRO A 18 -8.162 -0.332 -8.652 1.00 53.23 C ATOM 0 HA PRO A 18 -8.376 -2.447 -6.268 1.00 74.12 H new ATOM 0 HB2 PRO A 18 -7.508 -3.570 -8.702 1.00 52.41 H new ATOM 0 HB3 PRO A 18 -9.159 -3.044 -8.437 1.00 52.41 H new ATOM 0 HG2 PRO A 18 -6.915 -1.615 -9.829 1.00 21.03 H new ATOM 0 HG3 PRO A 18 -8.614 -1.681 -10.252 1.00 21.03 H new ATOM 0 HD2 PRO A 18 -7.571 0.495 -9.047 1.00 53.23 H new ATOM 0 HD3 PRO A 18 -9.207 -0.027 -8.696 1.00 53.23 H new ATOM 253 N GLY A 19 -6.240 -3.551 -5.790 1.00 13.22 N ATOM 254 CA GLY A 19 -4.961 -4.024 -5.281 1.00 72.15 C ATOM 255 C GLY A 19 -4.272 -4.995 -6.197 1.00 65.23 C ATOM 256 O GLY A 19 -3.214 -5.520 -5.880 1.00 64.41 O ATOM 0 H GLY A 19 -7.054 -4.015 -5.387 1.00 13.22 H new ATOM 0 HA2 GLY A 19 -4.307 -3.168 -5.114 1.00 72.15 H new ATOM 0 HA3 GLY A 19 -5.118 -4.499 -4.313 1.00 72.15 H new ATOM 260 N TYR A 20 -4.866 -5.263 -7.308 1.00 53.32 N ATOM 261 CA TYR A 20 -4.279 -6.152 -8.243 1.00 24.45 C ATOM 262 C TYR A 20 -3.471 -5.401 -9.301 1.00 64.11 C ATOM 263 O TYR A 20 -2.864 -6.016 -10.177 1.00 44.20 O ATOM 264 CB TYR A 20 -5.332 -7.062 -8.853 1.00 22.13 C ATOM 265 CG TYR A 20 -5.976 -7.986 -7.850 1.00 14.03 C ATOM 266 CD1 TYR A 20 -5.374 -9.189 -7.512 1.00 71.11 C ATOM 267 CD2 TYR A 20 -7.169 -7.658 -7.234 1.00 51.02 C ATOM 268 CE1 TYR A 20 -5.942 -10.034 -6.588 1.00 45.33 C ATOM 269 CE2 TYR A 20 -7.744 -8.497 -6.305 1.00 43.34 C ATOM 270 CZ TYR A 20 -7.125 -9.687 -5.988 1.00 51.23 C ATOM 271 OH TYR A 20 -7.690 -10.528 -5.048 1.00 22.33 O ATOM 0 H TYR A 20 -5.766 -4.874 -7.591 1.00 53.32 H new ATOM 0 HA TYR A 20 -3.571 -6.788 -7.712 1.00 24.45 H new ATOM 0 HB2 TYR A 20 -6.104 -6.451 -9.321 1.00 22.13 H new ATOM 0 HB3 TYR A 20 -4.874 -7.657 -9.643 1.00 22.13 H new ATOM 0 HD1 TYR A 20 -4.443 -9.467 -7.983 1.00 71.11 H new ATOM 0 HD2 TYR A 20 -7.658 -6.729 -7.485 1.00 51.02 H new ATOM 0 HE1 TYR A 20 -5.459 -10.966 -6.336 1.00 45.33 H new ATOM 0 HE2 TYR A 20 -8.674 -8.224 -5.828 1.00 43.34 H new ATOM 0 HH TYR A 20 -8.525 -10.136 -4.718 1.00 22.33 H new ATOM 281 N ILE A 21 -3.444 -4.063 -9.206 1.00 43.05 N ATOM 282 CA ILE A 21 -2.661 -3.257 -10.153 1.00 10.05 C ATOM 283 C ILE A 21 -1.485 -2.584 -9.447 1.00 73.11 C ATOM 284 O ILE A 21 -0.755 -1.783 -10.039 1.00 43.11 O ATOM 285 CB ILE A 21 -3.504 -2.165 -10.867 1.00 51.44 C ATOM 286 CG1 ILE A 21 -3.999 -1.101 -9.877 1.00 74.32 C ATOM 287 CG2 ILE A 21 -4.677 -2.804 -11.594 1.00 65.24 C ATOM 288 CD1 ILE A 21 -4.735 0.046 -10.530 1.00 42.04 C ATOM 0 H ILE A 21 -3.944 -3.526 -8.498 1.00 43.05 H new ATOM 0 HA ILE A 21 -2.303 -3.954 -10.911 1.00 10.05 H new ATOM 0 HB ILE A 21 -2.864 -1.665 -11.594 1.00 51.44 H new ATOM 0 HG12 ILE A 21 -4.657 -1.575 -9.148 1.00 74.32 H new ATOM 0 HG13 ILE A 21 -3.145 -0.706 -9.326 1.00 74.32 H new ATOM 0 HG21 ILE A 21 -5.262 -2.030 -12.091 1.00 65.24 H new ATOM 0 HG22 ILE A 21 -4.304 -3.510 -12.336 1.00 65.24 H new ATOM 0 HG23 ILE A 21 -5.307 -3.330 -10.877 1.00 65.24 H new ATOM 0 HD11 ILE A 21 -5.053 0.756 -9.766 1.00 42.04 H new ATOM 0 HD12 ILE A 21 -4.074 0.546 -11.238 1.00 42.04 H new ATOM 0 HD13 ILE A 21 -5.609 -0.336 -11.057 1.00 42.04 H new ATOM 300 N VAL A 22 -1.309 -2.907 -8.189 1.00 32.13 N ATOM 301 CA VAL A 22 -0.227 -2.352 -7.406 1.00 5.43 C ATOM 302 C VAL A 22 1.016 -3.226 -7.485 1.00 33.24 C ATOM 303 O VAL A 22 0.941 -4.445 -7.405 1.00 22.30 O ATOM 304 CB VAL A 22 -0.651 -2.021 -5.936 1.00 30.21 C ATOM 305 CG1 VAL A 22 -1.339 -3.175 -5.296 1.00 63.24 C ATOM 306 CG2 VAL A 22 0.536 -1.623 -5.098 1.00 53.02 C ATOM 0 H VAL A 22 -1.907 -3.558 -7.680 1.00 32.13 H new ATOM 0 HA VAL A 22 0.033 -1.391 -7.851 1.00 5.43 H new ATOM 0 HB VAL A 22 -1.344 -1.181 -5.991 1.00 30.21 H new ATOM 0 HG11 VAL A 22 -1.620 -2.911 -4.276 1.00 63.24 H new ATOM 0 HG12 VAL A 22 -2.234 -3.426 -5.865 1.00 63.24 H new ATOM 0 HG13 VAL A 22 -0.668 -4.034 -5.277 1.00 63.24 H new ATOM 0 HG21 VAL A 22 0.207 -1.400 -4.083 1.00 53.02 H new ATOM 0 HG22 VAL A 22 1.255 -2.441 -5.074 1.00 53.02 H new ATOM 0 HG23 VAL A 22 1.006 -0.739 -5.529 1.00 53.02 H new ATOM 316 N ARG A 23 2.144 -2.585 -7.678 1.00 52.50 N ATOM 317 CA ARG A 23 3.404 -3.255 -7.868 1.00 70.44 C ATOM 318 C ARG A 23 4.030 -3.542 -6.481 1.00 60.24 C ATOM 319 O ARG A 23 4.340 -4.687 -6.150 1.00 11.33 O ATOM 320 CB ARG A 23 4.319 -2.330 -8.706 1.00 11.33 C ATOM 321 CG ARG A 23 5.340 -3.048 -9.590 1.00 3.22 C ATOM 322 CD ARG A 23 6.313 -3.889 -8.805 1.00 0.25 C ATOM 323 NE ARG A 23 7.232 -4.613 -9.676 1.00 45.55 N ATOM 324 CZ ARG A 23 8.333 -5.236 -9.265 1.00 13.41 C ATOM 325 NH1 ARG A 23 8.698 -5.175 -7.983 1.00 64.33 N ATOM 326 NH2 ARG A 23 9.078 -5.916 -10.136 1.00 22.30 N ATOM 0 H ARG A 23 2.211 -1.568 -7.708 1.00 52.50 H new ATOM 0 HA ARG A 23 3.274 -4.202 -8.392 1.00 70.44 H new ATOM 0 HB2 ARG A 23 3.692 -1.703 -9.339 1.00 11.33 H new ATOM 0 HB3 ARG A 23 4.854 -1.665 -8.028 1.00 11.33 H new ATOM 0 HG2 ARG A 23 4.813 -3.683 -10.302 1.00 3.22 H new ATOM 0 HG3 ARG A 23 5.893 -2.309 -10.170 1.00 3.22 H new ATOM 0 HD2 ARG A 23 6.881 -3.251 -8.128 1.00 0.25 H new ATOM 0 HD3 ARG A 23 5.763 -4.599 -8.187 1.00 0.25 H new ATOM 0 HE ARG A 23 7.015 -4.644 -10.672 1.00 45.55 H new ATOM 0 HH11 ARG A 23 8.132 -4.650 -7.316 1.00 64.33 H new ATOM 0 HH12 ARG A 23 9.543 -5.653 -7.670 1.00 64.33 H new ATOM 0 HH21 ARG A 23 8.804 -5.959 -11.118 1.00 22.30 H new ATOM 0 HH22 ARG A 23 9.922 -6.394 -9.821 1.00 22.30 H new ATOM 340 N ASN A 24 4.194 -2.491 -5.687 1.00 22.11 N ATOM 341 CA ASN A 24 4.729 -2.586 -4.316 1.00 22.35 C ATOM 342 C ASN A 24 3.974 -1.644 -3.411 1.00 64.33 C ATOM 343 O ASN A 24 3.287 -0.738 -3.889 1.00 2.53 O ATOM 344 CB ASN A 24 6.252 -2.300 -4.225 1.00 64.43 C ATOM 345 CG ASN A 24 7.132 -3.398 -4.809 1.00 2.22 C ATOM 346 OD1 ASN A 24 7.489 -3.381 -5.993 1.00 41.31 O ATOM 347 ND2 ASN A 24 7.499 -4.358 -3.987 1.00 21.41 N ATOM 0 H ASN A 24 3.961 -1.539 -5.969 1.00 22.11 H new ATOM 0 HA ASN A 24 4.590 -3.618 -3.995 1.00 22.35 H new ATOM 0 HB2 ASN A 24 6.466 -1.365 -4.743 1.00 64.43 H new ATOM 0 HB3 ASN A 24 6.520 -2.153 -3.179 1.00 64.43 H new ATOM 0 HD21 ASN A 24 8.094 -5.116 -4.321 1.00 21.41 H new ATOM 0 HD22 ASN A 24 7.188 -4.344 -3.016 1.00 21.41 H new ATOM 354 N PHE A 25 4.103 -1.829 -2.120 1.00 71.11 N ATOM 355 CA PHE A 25 3.356 -1.034 -1.168 1.00 53.21 C ATOM 356 C PHE A 25 4.194 -0.753 0.062 1.00 10.31 C ATOM 357 O PHE A 25 5.254 -1.353 0.253 1.00 22.31 O ATOM 358 CB PHE A 25 2.064 -1.774 -0.734 1.00 42.25 C ATOM 359 CG PHE A 25 2.315 -3.064 0.037 1.00 10.21 C ATOM 360 CD1 PHE A 25 2.864 -4.168 -0.587 1.00 71.31 C ATOM 361 CD2 PHE A 25 2.011 -3.154 1.390 1.00 73.01 C ATOM 362 CE1 PHE A 25 3.104 -5.334 0.107 1.00 13.32 C ATOM 363 CE2 PHE A 25 2.246 -4.323 2.094 1.00 64.41 C ATOM 364 CZ PHE A 25 2.796 -5.418 1.447 1.00 73.50 C ATOM 0 H PHE A 25 4.720 -2.525 -1.700 1.00 71.11 H new ATOM 0 HA PHE A 25 3.092 -0.094 -1.653 1.00 53.21 H new ATOM 0 HB2 PHE A 25 1.465 -1.105 -0.116 1.00 42.25 H new ATOM 0 HB3 PHE A 25 1.474 -2.003 -1.621 1.00 42.25 H new ATOM 0 HD1 PHE A 25 3.109 -4.116 -1.637 1.00 71.31 H new ATOM 0 HD2 PHE A 25 1.586 -2.301 1.899 1.00 73.01 H new ATOM 0 HE1 PHE A 25 3.535 -6.184 -0.401 1.00 13.32 H new ATOM 0 HE2 PHE A 25 2.001 -4.381 3.144 1.00 64.41 H new ATOM 0 HZ PHE A 25 2.982 -6.333 1.990 1.00 73.50 H new ATOM 374 N HIS A 26 3.720 0.154 0.879 1.00 40.15 N ATOM 375 CA HIS A 26 4.329 0.472 2.158 1.00 1.11 C ATOM 376 C HIS A 26 3.235 0.732 3.143 1.00 51.13 C ATOM 377 O HIS A 26 2.248 1.398 2.815 1.00 42.40 O ATOM 378 CB HIS A 26 5.292 1.667 2.084 1.00 65.32 C ATOM 379 CG HIS A 26 6.516 1.409 1.269 1.00 4.03 C ATOM 380 ND1 HIS A 26 6.706 1.931 0.019 1.00 61.54 N ATOM 381 CD2 HIS A 26 7.621 0.676 1.539 1.00 52.12 C ATOM 382 CE1 HIS A 26 7.858 1.538 -0.447 1.00 13.42 C ATOM 383 NE2 HIS A 26 8.438 0.775 0.453 1.00 21.24 N ATOM 0 H HIS A 26 2.886 0.705 0.676 1.00 40.15 H new ATOM 0 HA HIS A 26 4.937 -0.377 2.471 1.00 1.11 H new ATOM 0 HB2 HIS A 26 4.762 2.522 1.665 1.00 65.32 H new ATOM 0 HB3 HIS A 26 5.592 1.942 3.095 1.00 65.32 H new ATOM 0 HD2 HIS A 26 7.818 0.119 2.443 1.00 52.12 H new ATOM 0 HE1 HIS A 26 8.268 1.796 -1.412 1.00 13.42 H new ATOM 0 HE2 HIS A 26 9.350 0.330 0.354 1.00 21.24 H new ATOM 392 N TYR A 27 3.387 0.213 4.320 1.00 42.15 N ATOM 393 CA TYR A 27 2.364 0.268 5.311 1.00 4.13 C ATOM 394 C TYR A 27 2.645 1.415 6.286 1.00 41.23 C ATOM 395 O TYR A 27 3.538 1.328 7.126 1.00 35.14 O ATOM 396 CB TYR A 27 2.358 -1.070 6.031 1.00 54.35 C ATOM 397 CG TYR A 27 1.069 -1.417 6.691 1.00 24.00 C ATOM 398 CD1 TYR A 27 -0.069 -1.522 5.929 1.00 72.41 C ATOM 399 CD2 TYR A 27 0.980 -1.653 8.049 1.00 2.13 C ATOM 400 CE1 TYR A 27 -1.269 -1.846 6.480 1.00 44.41 C ATOM 401 CE2 TYR A 27 -0.229 -1.989 8.625 1.00 4.02 C ATOM 402 CZ TYR A 27 -1.354 -2.082 7.840 1.00 12.31 C ATOM 403 OH TYR A 27 -2.563 -2.412 8.409 1.00 41.00 O ATOM 0 H TYR A 27 4.235 -0.266 4.622 1.00 42.15 H new ATOM 0 HA TYR A 27 1.389 0.453 4.860 1.00 4.13 H new ATOM 0 HB2 TYR A 27 2.606 -1.853 5.315 1.00 54.35 H new ATOM 0 HB3 TYR A 27 3.146 -1.065 6.784 1.00 54.35 H new ATOM 0 HD1 TYR A 27 -0.009 -1.343 4.866 1.00 72.41 H new ATOM 0 HD2 TYR A 27 1.863 -1.574 8.665 1.00 2.13 H new ATOM 0 HE1 TYR A 27 -2.150 -1.919 5.860 1.00 44.41 H new ATOM 0 HE2 TYR A 27 -0.291 -2.178 9.687 1.00 4.02 H new ATOM 0 HH TYR A 27 -2.445 -2.545 9.373 1.00 41.00 H new ATOM 413 N LEU A 28 1.911 2.489 6.130 1.00 73.05 N ATOM 414 CA LEU A 28 2.065 3.690 6.955 1.00 73.44 C ATOM 415 C LEU A 28 0.926 3.741 7.974 1.00 73.42 C ATOM 416 O LEU A 28 -0.245 3.618 7.603 1.00 3.22 O ATOM 417 CB LEU A 28 2.011 4.980 6.077 1.00 2.24 C ATOM 418 CG LEU A 28 3.134 5.258 5.030 1.00 54.13 C ATOM 419 CD1 LEU A 28 4.498 5.401 5.676 1.00 34.55 C ATOM 420 CD2 LEU A 28 3.173 4.221 3.933 1.00 33.01 C ATOM 0 H LEU A 28 1.179 2.568 5.424 1.00 73.05 H new ATOM 0 HA LEU A 28 3.032 3.646 7.457 1.00 73.44 H new ATOM 0 HB2 LEU A 28 1.063 4.967 5.540 1.00 2.24 H new ATOM 0 HB3 LEU A 28 1.982 5.833 6.755 1.00 2.24 H new ATOM 0 HG LEU A 28 2.879 6.213 4.571 1.00 54.13 H new ATOM 0 HD11 LEU A 28 5.246 5.593 4.907 1.00 34.55 H new ATOM 0 HD12 LEU A 28 4.481 6.231 6.382 1.00 34.55 H new ATOM 0 HD13 LEU A 28 4.749 4.481 6.204 1.00 34.55 H new ATOM 0 HD21 LEU A 28 3.972 4.463 3.232 1.00 33.01 H new ATOM 0 HD22 LEU A 28 3.356 3.238 4.368 1.00 33.01 H new ATOM 0 HD23 LEU A 28 2.219 4.213 3.406 1.00 33.01 H new ATOM 432 N LEU A 29 1.247 3.910 9.231 1.00 35.51 N ATOM 433 CA LEU A 29 0.242 3.936 10.281 1.00 32.44 C ATOM 434 C LEU A 29 0.445 5.121 11.209 1.00 63.52 C ATOM 435 O LEU A 29 1.388 5.906 11.050 1.00 55.23 O ATOM 436 CB LEU A 29 0.340 2.661 11.124 1.00 53.32 C ATOM 437 CG LEU A 29 0.133 1.337 10.418 1.00 61.24 C ATOM 438 CD1 LEU A 29 0.324 0.200 11.403 1.00 0.25 C ATOM 439 CD2 LEU A 29 -1.248 1.267 9.780 1.00 34.24 C ATOM 0 H LEU A 29 2.204 4.033 9.562 1.00 35.51 H new ATOM 0 HA LEU A 29 -0.733 4.013 9.799 1.00 32.44 H new ATOM 0 HB2 LEU A 29 1.324 2.642 11.592 1.00 53.32 H new ATOM 0 HB3 LEU A 29 -0.393 2.732 11.927 1.00 53.32 H new ATOM 0 HG LEU A 29 0.870 1.247 9.620 1.00 61.24 H new ATOM 0 HD11 LEU A 29 0.175 -0.752 10.893 1.00 0.25 H new ATOM 0 HD12 LEU A 29 1.334 0.238 11.812 1.00 0.25 H new ATOM 0 HD13 LEU A 29 -0.399 0.295 12.213 1.00 0.25 H new ATOM 0 HD21 LEU A 29 -1.370 0.306 9.280 1.00 34.24 H new ATOM 0 HD22 LEU A 29 -2.011 1.374 10.551 1.00 34.24 H new ATOM 0 HD23 LEU A 29 -1.353 2.071 9.051 1.00 34.24 H new ATOM 451 N ILE A 30 -0.432 5.237 12.200 1.00 61.12 N ATOM 452 CA ILE A 30 -0.277 6.239 13.242 1.00 14.11 C ATOM 453 C ILE A 30 0.783 5.732 14.220 1.00 52.21 C ATOM 454 O ILE A 30 1.385 6.492 14.966 1.00 40.14 O ATOM 455 CB ILE A 30 -1.623 6.538 13.990 1.00 12.02 C ATOM 456 CG1 ILE A 30 -2.677 7.054 12.993 1.00 54.41 C ATOM 457 CG2 ILE A 30 -1.409 7.551 15.130 1.00 2.42 C ATOM 458 CD1 ILE A 30 -4.016 7.396 13.620 1.00 71.25 C ATOM 0 H ILE A 30 -1.258 4.647 12.302 1.00 61.12 H new ATOM 0 HA ILE A 30 0.031 7.181 12.788 1.00 14.11 H new ATOM 0 HB ILE A 30 -1.984 5.610 14.434 1.00 12.02 H new ATOM 0 HG12 ILE A 30 -2.285 7.941 12.495 1.00 54.41 H new ATOM 0 HG13 ILE A 30 -2.832 6.298 12.223 1.00 54.41 H new ATOM 0 HG21 ILE A 30 -2.358 7.740 15.632 1.00 2.42 H new ATOM 0 HG22 ILE A 30 -0.694 7.147 15.847 1.00 2.42 H new ATOM 0 HG23 ILE A 30 -1.023 8.484 14.720 1.00 2.42 H new ATOM 0 HD11 ILE A 30 -4.699 7.751 12.848 1.00 71.25 H new ATOM 0 HD12 ILE A 30 -4.434 6.507 14.093 1.00 71.25 H new ATOM 0 HD13 ILE A 30 -3.878 8.175 14.369 1.00 71.25 H new ATOM 470 N LYS A 31 1.020 4.418 14.167 1.00 10.31 N ATOM 471 CA LYS A 31 2.048 3.756 14.973 1.00 5.32 C ATOM 472 C LYS A 31 3.411 4.345 14.655 1.00 33.30 C ATOM 473 O LYS A 31 4.271 4.458 15.527 1.00 24.03 O ATOM 474 CB LYS A 31 2.065 2.252 14.682 1.00 61.34 C ATOM 475 CG LYS A 31 0.745 1.547 14.943 1.00 3.53 C ATOM 476 CD LYS A 31 0.331 1.652 16.400 1.00 23.12 C ATOM 477 CE LYS A 31 -1.018 0.993 16.641 1.00 43.21 C ATOM 478 NZ LYS A 31 -1.430 1.090 18.055 1.00 20.23 N ATOM 0 H LYS A 31 0.502 3.782 13.561 1.00 10.31 H new ATOM 0 HA LYS A 31 1.819 3.913 16.027 1.00 5.32 H new ATOM 0 HB2 LYS A 31 2.345 2.099 13.640 1.00 61.34 H new ATOM 0 HB3 LYS A 31 2.839 1.785 15.291 1.00 61.34 H new ATOM 0 HG2 LYS A 31 -0.031 1.981 14.312 1.00 3.53 H new ATOM 0 HG3 LYS A 31 0.832 0.497 14.664 1.00 3.53 H new ATOM 0 HD2 LYS A 31 1.086 1.181 17.029 1.00 23.12 H new ATOM 0 HD3 LYS A 31 0.283 2.701 16.692 1.00 23.12 H new ATOM 0 HE2 LYS A 31 -1.771 1.465 16.010 1.00 43.21 H new ATOM 0 HE3 LYS A 31 -0.968 -0.056 16.348 1.00 43.21 H new ATOM 0 HZ1 LYS A 31 -2.354 0.630 18.180 1.00 20.23 H new ATOM 0 HZ2 LYS A 31 -0.724 0.618 18.655 1.00 20.23 H new ATOM 0 HZ3 LYS A 31 -1.502 2.091 18.328 1.00 20.23 H new ATOM 492 N ASP A 32 3.590 4.720 13.393 1.00 42.52 N ATOM 493 CA ASP A 32 4.820 5.365 12.937 1.00 42.23 C ATOM 494 C ASP A 32 4.934 6.747 13.545 1.00 11.21 C ATOM 495 O ASP A 32 6.030 7.215 13.868 1.00 52.03 O ATOM 496 CB ASP A 32 4.849 5.483 11.410 1.00 24.23 C ATOM 497 CG ASP A 32 4.800 4.153 10.708 1.00 35.21 C ATOM 498 OD1 ASP A 32 5.878 3.527 10.501 1.00 71.21 O ATOM 499 OD2 ASP A 32 3.700 3.706 10.351 1.00 53.44 O ATOM 0 H ASP A 32 2.893 4.587 12.660 1.00 42.52 H new ATOM 0 HA ASP A 32 5.660 4.748 13.256 1.00 42.23 H new ATOM 0 HB2 ASP A 32 4.004 6.089 11.084 1.00 24.23 H new ATOM 0 HB3 ASP A 32 5.755 6.011 11.111 1.00 24.23 H new ATOM 504 N GLY A 33 3.788 7.386 13.719 1.00 62.11 N ATOM 505 CA GLY A 33 3.735 8.702 14.297 1.00 12.40 C ATOM 506 C GLY A 33 2.774 9.613 13.571 1.00 5.43 C ATOM 507 O GLY A 33 2.350 10.630 14.112 1.00 75.12 O ATOM 0 H GLY A 33 2.878 7.002 13.462 1.00 62.11 H new ATOM 0 HA2 GLY A 33 3.438 8.625 15.343 1.00 12.40 H new ATOM 0 HA3 GLY A 33 4.732 9.143 14.281 1.00 12.40 H new ATOM 511 N CYS A 34 2.415 9.234 12.362 1.00 12.33 N ATOM 512 CA CYS A 34 1.531 10.043 11.529 1.00 72.24 C ATOM 513 C CYS A 34 0.105 10.140 12.029 1.00 75.45 C ATOM 514 O CYS A 34 -0.346 9.337 12.821 1.00 73.14 O ATOM 515 CB CYS A 34 1.551 9.590 10.090 1.00 71.01 C ATOM 516 SG CYS A 34 3.075 9.988 9.220 1.00 1.43 S ATOM 0 H CYS A 34 2.722 8.364 11.926 1.00 12.33 H new ATOM 0 HA CYS A 34 1.942 11.050 11.596 1.00 72.24 H new ATOM 0 HB2 CYS A 34 1.397 8.511 10.057 1.00 71.01 H new ATOM 0 HB3 CYS A 34 0.714 10.048 9.564 1.00 71.01 H new ATOM 521 N ARG A 35 -0.595 11.142 11.526 1.00 3.21 N ATOM 522 CA ARG A 35 -1.988 11.409 11.882 1.00 44.42 C ATOM 523 C ARG A 35 -2.943 10.513 11.095 1.00 72.13 C ATOM 524 O ARG A 35 -4.117 10.379 11.444 1.00 63.43 O ATOM 525 CB ARG A 35 -2.319 12.879 11.571 1.00 15.34 C ATOM 526 CG ARG A 35 -2.215 13.219 10.081 1.00 72.20 C ATOM 527 CD ARG A 35 -2.429 14.695 9.797 1.00 72.12 C ATOM 528 NE ARG A 35 -1.431 15.525 10.470 1.00 32.32 N ATOM 529 CZ ARG A 35 -0.230 15.842 9.958 1.00 13.40 C ATOM 530 NH1 ARG A 35 0.146 15.373 8.767 1.00 44.32 N ATOM 531 NH2 ARG A 35 0.589 16.617 10.646 1.00 40.51 N ATOM 0 H ARG A 35 -0.213 11.804 10.851 1.00 3.21 H new ATOM 0 HA ARG A 35 -2.112 11.203 12.945 1.00 44.42 H new ATOM 0 HB2 ARG A 35 -3.329 13.098 11.917 1.00 15.34 H new ATOM 0 HB3 ARG A 35 -1.642 13.524 12.132 1.00 15.34 H new ATOM 0 HG2 ARG A 35 -1.233 12.922 9.713 1.00 72.20 H new ATOM 0 HG3 ARG A 35 -2.952 12.637 9.528 1.00 72.20 H new ATOM 0 HD2 ARG A 35 -2.382 14.869 8.722 1.00 72.12 H new ATOM 0 HD3 ARG A 35 -3.427 14.988 10.124 1.00 72.12 H new ATOM 0 HE ARG A 35 -1.663 15.889 11.394 1.00 32.32 H new ATOM 0 HH11 ARG A 35 -0.480 14.768 8.236 1.00 44.32 H new ATOM 0 HH12 ARG A 35 1.060 15.620 8.387 1.00 44.32 H new ATOM 0 HH21 ARG A 35 0.308 16.971 11.560 1.00 40.51 H new ATOM 0 HH22 ARG A 35 1.502 16.861 10.263 1.00 40.51 H new ATOM 545 N VAL A 36 -2.442 9.907 10.045 1.00 52.44 N ATOM 546 CA VAL A 36 -3.274 9.128 9.161 1.00 23.44 C ATOM 547 C VAL A 36 -2.638 7.780 8.817 1.00 40.13 C ATOM 548 O VAL A 36 -1.491 7.716 8.355 1.00 2.55 O ATOM 549 CB VAL A 36 -3.615 9.934 7.852 1.00 41.33 C ATOM 550 CG1 VAL A 36 -2.352 10.420 7.153 1.00 74.20 C ATOM 551 CG2 VAL A 36 -4.464 9.110 6.886 1.00 23.21 C ATOM 0 H VAL A 36 -1.457 9.939 9.782 1.00 52.44 H new ATOM 0 HA VAL A 36 -4.204 8.923 9.692 1.00 23.44 H new ATOM 0 HB VAL A 36 -4.196 10.803 8.161 1.00 41.33 H new ATOM 0 HG11 VAL A 36 -2.624 10.972 6.253 1.00 74.20 H new ATOM 0 HG12 VAL A 36 -1.793 11.072 7.824 1.00 74.20 H new ATOM 0 HG13 VAL A 36 -1.735 9.564 6.881 1.00 74.20 H new ATOM 0 HG21 VAL A 36 -4.678 9.701 5.995 1.00 23.21 H new ATOM 0 HG22 VAL A 36 -3.921 8.209 6.602 1.00 23.21 H new ATOM 0 HG23 VAL A 36 -5.400 8.832 7.371 1.00 23.21 H new ATOM 561 N PRO A 37 -3.352 6.683 9.083 1.00 0.22 N ATOM 562 CA PRO A 37 -2.921 5.385 8.668 1.00 3.40 C ATOM 563 C PRO A 37 -3.393 5.122 7.236 1.00 61.40 C ATOM 564 O PRO A 37 -4.591 5.290 6.906 1.00 51.24 O ATOM 565 CB PRO A 37 -3.604 4.442 9.659 1.00 43.13 C ATOM 566 CG PRO A 37 -4.828 5.169 10.122 1.00 22.34 C ATOM 567 CD PRO A 37 -4.626 6.638 9.820 1.00 74.34 C ATOM 0 HA PRO A 37 -1.838 5.262 8.665 1.00 3.40 H new ATOM 0 HB2 PRO A 37 -3.865 3.496 9.185 1.00 43.13 H new ATOM 0 HB3 PRO A 37 -2.946 4.208 10.496 1.00 43.13 H new ATOM 0 HG2 PRO A 37 -5.714 4.791 9.612 1.00 22.34 H new ATOM 0 HG3 PRO A 37 -4.985 5.015 11.190 1.00 22.34 H new ATOM 0 HD2 PRO A 37 -5.446 7.038 9.223 1.00 74.34 H new ATOM 0 HD3 PRO A 37 -4.578 7.230 10.734 1.00 74.34 H new ATOM 575 N ALA A 38 -2.486 4.711 6.401 1.00 4.11 N ATOM 576 CA ALA A 38 -2.765 4.486 5.016 1.00 41.12 C ATOM 577 C ALA A 38 -1.685 3.640 4.413 1.00 1.33 C ATOM 578 O ALA A 38 -0.507 3.854 4.673 1.00 12.20 O ATOM 579 CB ALA A 38 -2.852 5.814 4.270 1.00 54.42 C ATOM 0 H ALA A 38 -1.520 4.520 6.667 1.00 4.11 H new ATOM 0 HA ALA A 38 -3.721 3.970 4.931 1.00 41.12 H new ATOM 0 HB1 ALA A 38 -3.065 5.627 3.217 1.00 54.42 H new ATOM 0 HB2 ALA A 38 -3.649 6.421 4.699 1.00 54.42 H new ATOM 0 HB3 ALA A 38 -1.904 6.345 4.360 1.00 54.42 H new ATOM 585 N VAL A 39 -2.057 2.693 3.624 1.00 61.10 N ATOM 586 CA VAL A 39 -1.081 1.903 2.949 1.00 63.34 C ATOM 587 C VAL A 39 -0.952 2.449 1.549 1.00 40.24 C ATOM 588 O VAL A 39 -1.955 2.629 0.845 1.00 74.44 O ATOM 589 CB VAL A 39 -1.414 0.364 2.965 1.00 70.51 C ATOM 590 CG1 VAL A 39 -2.748 0.047 2.325 1.00 51.43 C ATOM 591 CG2 VAL A 39 -0.312 -0.447 2.304 1.00 52.24 C ATOM 0 H VAL A 39 -3.027 2.445 3.429 1.00 61.10 H new ATOM 0 HA VAL A 39 -0.127 1.975 3.472 1.00 63.34 H new ATOM 0 HB VAL A 39 -1.481 0.081 4.015 1.00 70.51 H new ATOM 0 HG11 VAL A 39 -2.924 -1.028 2.365 1.00 51.43 H new ATOM 0 HG12 VAL A 39 -3.542 0.565 2.863 1.00 51.43 H new ATOM 0 HG13 VAL A 39 -2.740 0.375 1.286 1.00 51.43 H new ATOM 0 HG21 VAL A 39 -0.572 -1.505 2.332 1.00 52.24 H new ATOM 0 HG22 VAL A 39 -0.197 -0.128 1.268 1.00 52.24 H new ATOM 0 HG23 VAL A 39 0.625 -0.290 2.838 1.00 52.24 H new ATOM 601 N VAL A 40 0.250 2.801 1.171 1.00 2.15 N ATOM 602 CA VAL A 40 0.445 3.368 -0.103 1.00 31.33 C ATOM 603 C VAL A 40 0.597 2.286 -1.134 1.00 21.23 C ATOM 604 O VAL A 40 1.436 1.381 -1.014 1.00 22.02 O ATOM 605 CB VAL A 40 1.637 4.368 -0.167 1.00 12.12 C ATOM 606 CG1 VAL A 40 1.497 5.474 0.853 1.00 54.04 C ATOM 607 CG2 VAL A 40 2.980 3.687 -0.061 1.00 70.50 C ATOM 0 H VAL A 40 1.093 2.699 1.736 1.00 2.15 H new ATOM 0 HA VAL A 40 -0.446 3.957 -0.320 1.00 31.33 H new ATOM 0 HB VAL A 40 1.597 4.823 -1.157 1.00 12.12 H new ATOM 0 HG11 VAL A 40 2.348 6.150 0.776 1.00 54.04 H new ATOM 0 HG12 VAL A 40 0.576 6.027 0.666 1.00 54.04 H new ATOM 0 HG13 VAL A 40 1.465 5.044 1.854 1.00 54.04 H new ATOM 0 HG21 VAL A 40 3.772 4.434 -0.112 1.00 70.50 H new ATOM 0 HG22 VAL A 40 3.044 3.154 0.888 1.00 70.50 H new ATOM 0 HG23 VAL A 40 3.095 2.980 -0.883 1.00 70.50 H new ATOM 617 N PHE A 41 -0.231 2.344 -2.089 1.00 30.21 N ATOM 618 CA PHE A 41 -0.178 1.439 -3.170 1.00 35.52 C ATOM 619 C PHE A 41 0.538 2.070 -4.326 1.00 33.04 C ATOM 620 O PHE A 41 0.115 3.106 -4.829 1.00 51.44 O ATOM 621 CB PHE A 41 -1.575 0.984 -3.604 1.00 55.13 C ATOM 622 CG PHE A 41 -2.273 0.013 -2.672 1.00 10.44 C ATOM 623 CD1 PHE A 41 -1.592 -1.065 -2.126 1.00 20.42 C ATOM 624 CD2 PHE A 41 -3.621 0.151 -2.390 1.00 14.40 C ATOM 625 CE1 PHE A 41 -2.236 -1.977 -1.321 1.00 43.43 C ATOM 626 CE2 PHE A 41 -4.274 -0.757 -1.579 1.00 64.04 C ATOM 627 CZ PHE A 41 -3.576 -1.825 -1.044 1.00 75.41 C ATOM 0 H PHE A 41 -0.982 3.031 -2.151 1.00 30.21 H new ATOM 0 HA PHE A 41 0.367 0.555 -2.837 1.00 35.52 H new ATOM 0 HB2 PHE A 41 -2.205 1.866 -3.717 1.00 55.13 H new ATOM 0 HB3 PHE A 41 -1.496 0.521 -4.588 1.00 55.13 H new ATOM 0 HD1 PHE A 41 -0.540 -1.191 -2.336 1.00 20.42 H new ATOM 0 HD2 PHE A 41 -4.170 0.981 -2.810 1.00 14.40 H new ATOM 0 HE1 PHE A 41 -1.690 -2.812 -0.907 1.00 43.43 H new ATOM 0 HE2 PHE A 41 -5.325 -0.634 -1.364 1.00 64.04 H new ATOM 0 HZ PHE A 41 -4.082 -2.538 -0.410 1.00 75.41 H new ATOM 637 N THR A 42 1.641 1.486 -4.711 1.00 24.14 N ATOM 638 CA THR A 42 2.351 1.932 -5.879 1.00 75.44 C ATOM 639 C THR A 42 1.779 1.228 -7.096 1.00 21.44 C ATOM 640 O THR A 42 2.051 0.053 -7.324 1.00 2.42 O ATOM 641 CB THR A 42 3.863 1.644 -5.764 1.00 0.03 C ATOM 642 OG1 THR A 42 4.387 2.331 -4.619 1.00 43.34 O ATOM 643 CG2 THR A 42 4.616 2.074 -7.029 1.00 35.43 C ATOM 0 H THR A 42 2.069 0.695 -4.229 1.00 24.14 H new ATOM 0 HA THR A 42 2.229 3.011 -5.975 1.00 75.44 H new ATOM 0 HB THR A 42 4.003 0.569 -5.649 1.00 0.03 H new ATOM 0 HG1 THR A 42 5.347 2.150 -4.540 1.00 43.34 H new ATOM 0 HG21 THR A 42 5.678 1.856 -6.912 1.00 35.43 H new ATOM 0 HG22 THR A 42 4.226 1.528 -7.888 1.00 35.43 H new ATOM 0 HG23 THR A 42 4.480 3.144 -7.187 1.00 35.43 H new ATOM 651 N THR A 43 0.966 1.924 -7.838 1.00 71.33 N ATOM 652 CA THR A 43 0.327 1.359 -8.997 1.00 2.33 C ATOM 653 C THR A 43 1.342 1.140 -10.113 1.00 12.42 C ATOM 654 O THR A 43 2.469 1.654 -10.038 1.00 75.34 O ATOM 655 CB THR A 43 -0.821 2.274 -9.486 1.00 32.42 C ATOM 656 OG1 THR A 43 -0.313 3.590 -9.802 1.00 24.40 O ATOM 657 CG2 THR A 43 -1.883 2.402 -8.408 1.00 32.31 C ATOM 0 H THR A 43 0.726 2.899 -7.659 1.00 71.33 H new ATOM 0 HA THR A 43 -0.096 0.394 -8.718 1.00 2.33 H new ATOM 0 HB THR A 43 -1.257 1.828 -10.380 1.00 32.42 H new ATOM 0 HG1 THR A 43 -1.031 4.134 -10.187 1.00 24.40 H new ATOM 0 HG21 THR A 43 -2.686 3.048 -8.763 1.00 32.31 H new ATOM 0 HG22 THR A 43 -2.286 1.416 -8.176 1.00 32.31 H new ATOM 0 HG23 THR A 43 -1.440 2.834 -7.510 1.00 32.31 H new ATOM 665 N LEU A 44 0.962 0.382 -11.140 1.00 24.05 N ATOM 666 CA LEU A 44 1.819 0.132 -12.284 1.00 72.00 C ATOM 667 C LEU A 44 2.171 1.446 -12.982 1.00 55.02 C ATOM 668 O LEU A 44 3.205 1.568 -13.644 1.00 42.31 O ATOM 669 CB LEU A 44 1.126 -0.818 -13.249 1.00 64.42 C ATOM 670 CG LEU A 44 0.802 -2.225 -12.717 1.00 64.00 C ATOM 671 CD1 LEU A 44 0.116 -3.062 -13.787 1.00 0.21 C ATOM 672 CD2 LEU A 44 2.059 -2.930 -12.215 1.00 4.00 C ATOM 0 H LEU A 44 0.051 -0.073 -11.197 1.00 24.05 H new ATOM 0 HA LEU A 44 2.745 -0.330 -11.941 1.00 72.00 H new ATOM 0 HB2 LEU A 44 0.195 -0.354 -13.574 1.00 64.42 H new ATOM 0 HB3 LEU A 44 1.755 -0.924 -14.133 1.00 64.42 H new ATOM 0 HG LEU A 44 0.119 -2.111 -11.875 1.00 64.00 H new ATOM 0 HD11 LEU A 44 -0.104 -4.053 -13.389 1.00 0.21 H new ATOM 0 HD12 LEU A 44 -0.813 -2.578 -14.088 1.00 0.21 H new ATOM 0 HD13 LEU A 44 0.773 -3.156 -14.652 1.00 0.21 H new ATOM 0 HD21 LEU A 44 1.797 -3.922 -11.846 1.00 4.00 H new ATOM 0 HD22 LEU A 44 2.774 -3.024 -13.032 1.00 4.00 H new ATOM 0 HD23 LEU A 44 2.505 -2.348 -11.408 1.00 4.00 H new ATOM 684 N ARG A 45 1.296 2.422 -12.815 1.00 2.33 N ATOM 685 CA ARG A 45 1.498 3.778 -13.312 1.00 64.10 C ATOM 686 C ARG A 45 2.732 4.428 -12.639 1.00 24.32 C ATOM 687 O ARG A 45 3.350 5.333 -13.198 1.00 12.05 O ATOM 688 CB ARG A 45 0.246 4.619 -13.020 1.00 32.42 C ATOM 689 CG ARG A 45 0.307 6.058 -13.514 1.00 5.22 C ATOM 690 CD ARG A 45 0.454 6.148 -15.031 1.00 14.31 C ATOM 691 NE ARG A 45 -0.683 5.549 -15.752 1.00 5.12 N ATOM 692 CZ ARG A 45 -0.908 5.703 -17.062 1.00 53.21 C ATOM 693 NH1 ARG A 45 -0.081 6.436 -17.795 1.00 63.55 N ATOM 694 NH2 ARG A 45 -1.955 5.126 -17.636 1.00 52.13 N ATOM 0 H ARG A 45 0.411 2.296 -12.324 1.00 2.33 H new ATOM 0 HA ARG A 45 1.672 3.736 -14.387 1.00 64.10 H new ATOM 0 HB2 ARG A 45 -0.615 4.131 -13.476 1.00 32.42 H new ATOM 0 HB3 ARG A 45 0.075 4.627 -11.943 1.00 32.42 H new ATOM 0 HG2 ARG A 45 -0.598 6.583 -13.208 1.00 5.22 H new ATOM 0 HG3 ARG A 45 1.146 6.567 -13.040 1.00 5.22 H new ATOM 0 HD2 ARG A 45 0.551 7.194 -15.320 1.00 14.31 H new ATOM 0 HD3 ARG A 45 1.374 5.647 -15.333 1.00 14.31 H new ATOM 0 HE ARG A 45 -1.341 4.981 -15.218 1.00 5.12 H new ATOM 0 HH11 ARG A 45 0.727 6.882 -17.360 1.00 63.55 H new ATOM 0 HH12 ARG A 45 -0.252 6.553 -18.794 1.00 63.55 H new ATOM 0 HH21 ARG A 45 -2.595 4.560 -17.078 1.00 52.13 H new ATOM 0 HH22 ARG A 45 -2.120 5.248 -18.635 1.00 52.13 H new ATOM 708 N GLY A 46 3.075 3.953 -11.450 1.00 60.11 N ATOM 709 CA GLY A 46 4.206 4.492 -10.722 1.00 54.45 C ATOM 710 C GLY A 46 3.781 5.508 -9.696 1.00 72.15 C ATOM 711 O GLY A 46 4.595 6.284 -9.195 1.00 54.31 O ATOM 0 H GLY A 46 2.585 3.197 -10.973 1.00 60.11 H new ATOM 0 HA2 GLY A 46 4.741 3.680 -10.229 1.00 54.45 H new ATOM 0 HA3 GLY A 46 4.902 4.953 -11.423 1.00 54.45 H new ATOM 715 N ARG A 47 2.508 5.509 -9.391 1.00 63.32 N ATOM 716 CA ARG A 47 1.947 6.424 -8.424 1.00 71.34 C ATOM 717 C ARG A 47 1.769 5.760 -7.100 1.00 61.13 C ATOM 718 O ARG A 47 1.379 4.606 -7.030 1.00 23.15 O ATOM 719 CB ARG A 47 0.590 6.941 -8.890 1.00 64.21 C ATOM 720 CG ARG A 47 0.636 7.890 -10.060 1.00 73.10 C ATOM 721 CD ARG A 47 1.311 9.205 -9.700 1.00 51.34 C ATOM 722 NE ARG A 47 1.243 10.160 -10.809 1.00 35.31 N ATOM 723 CZ ARG A 47 1.541 11.460 -10.735 1.00 43.34 C ATOM 724 NH1 ARG A 47 2.005 11.979 -9.609 1.00 75.51 N ATOM 725 NH2 ARG A 47 1.383 12.232 -11.797 1.00 44.14 N ATOM 0 H ARG A 47 1.827 4.873 -9.807 1.00 63.32 H new ATOM 0 HA ARG A 47 2.645 7.255 -8.326 1.00 71.34 H new ATOM 0 HB2 ARG A 47 -0.034 6.088 -9.158 1.00 64.21 H new ATOM 0 HB3 ARG A 47 0.103 7.443 -8.054 1.00 64.21 H new ATOM 0 HG2 ARG A 47 1.171 7.422 -10.886 1.00 73.10 H new ATOM 0 HG3 ARG A 47 -0.378 8.086 -10.408 1.00 73.10 H new ATOM 0 HD2 ARG A 47 0.832 9.633 -8.819 1.00 51.34 H new ATOM 0 HD3 ARG A 47 2.353 9.022 -9.439 1.00 51.34 H new ATOM 0 HE ARG A 47 0.942 9.801 -11.715 1.00 35.31 H new ATOM 0 HH11 ARG A 47 2.137 11.385 -8.790 1.00 75.51 H new ATOM 0 HH12 ARG A 47 2.230 12.973 -9.560 1.00 75.51 H new ATOM 0 HH21 ARG A 47 1.034 11.834 -12.669 1.00 44.14 H new ATOM 0 HH22 ARG A 47 1.610 13.225 -11.744 1.00 44.14 H new ATOM 739 N GLN A 48 2.078 6.479 -6.067 1.00 23.15 N ATOM 740 CA GLN A 48 1.816 6.027 -4.718 1.00 32.52 C ATOM 741 C GLN A 48 0.498 6.643 -4.322 1.00 43.34 C ATOM 742 O GLN A 48 0.312 7.859 -4.502 1.00 71.33 O ATOM 743 CB GLN A 48 2.908 6.483 -3.709 1.00 70.32 C ATOM 744 CG GLN A 48 4.334 5.926 -3.895 1.00 41.52 C ATOM 745 CD GLN A 48 5.007 6.299 -5.208 1.00 5.12 C ATOM 746 OE1 GLN A 48 4.925 5.428 -6.177 1.00 3.44 O flip ATOM 747 NE2 GLN A 48 5.652 7.346 -5.314 1.00 24.44 N flip ATOM 0 H GLN A 48 2.519 7.397 -6.125 1.00 23.15 H new ATOM 0 HA GLN A 48 1.806 4.937 -4.695 1.00 32.52 H new ATOM 0 HB2 GLN A 48 2.965 7.571 -3.746 1.00 70.32 H new ATOM 0 HB3 GLN A 48 2.572 6.216 -2.707 1.00 70.32 H new ATOM 0 HG2 GLN A 48 4.956 6.280 -3.073 1.00 41.52 H new ATOM 0 HG3 GLN A 48 4.295 4.839 -3.820 1.00 41.52 H new ATOM 0 HE21 GLN A 48 5.692 8.002 -4.534 1.00 24.44 H new ATOM 0 HE22 GLN A 48 6.145 7.556 -6.182 1.00 24.44 H new ATOM 756 N LEU A 49 -0.415 5.858 -3.830 1.00 41.32 N ATOM 757 CA LEU A 49 -1.724 6.380 -3.480 1.00 33.23 C ATOM 758 C LEU A 49 -2.180 5.801 -2.154 1.00 1.43 C ATOM 759 O LEU A 49 -1.879 4.647 -1.844 1.00 12.43 O ATOM 760 CB LEU A 49 -2.737 6.080 -4.605 1.00 0.32 C ATOM 761 CG LEU A 49 -4.138 6.704 -4.455 1.00 30.14 C ATOM 762 CD1 LEU A 49 -4.040 8.220 -4.343 1.00 50.20 C ATOM 763 CD2 LEU A 49 -5.009 6.342 -5.642 1.00 1.43 C ATOM 0 H LEU A 49 -0.289 4.860 -3.659 1.00 41.32 H new ATOM 0 HA LEU A 49 -1.660 7.462 -3.369 1.00 33.23 H new ATOM 0 HB2 LEU A 49 -2.311 6.422 -5.548 1.00 0.32 H new ATOM 0 HB3 LEU A 49 -2.852 4.999 -4.681 1.00 0.32 H new ATOM 0 HG LEU A 49 -4.588 6.307 -3.545 1.00 30.14 H new ATOM 0 HD11 LEU A 49 -5.039 8.642 -4.238 1.00 50.20 H new ATOM 0 HD12 LEU A 49 -3.441 8.482 -3.471 1.00 50.20 H new ATOM 0 HD13 LEU A 49 -3.569 8.621 -5.240 1.00 50.20 H new ATOM 0 HD21 LEU A 49 -5.995 6.791 -5.520 1.00 1.43 H new ATOM 0 HD22 LEU A 49 -4.551 6.716 -6.557 1.00 1.43 H new ATOM 0 HD23 LEU A 49 -5.109 5.258 -5.703 1.00 1.43 H new ATOM 775 N CYS A 50 -2.878 6.604 -1.377 1.00 51.20 N ATOM 776 CA CYS A 50 -3.309 6.219 -0.049 1.00 0.40 C ATOM 777 C CYS A 50 -4.564 5.335 -0.122 1.00 10.44 C ATOM 778 O CYS A 50 -5.547 5.707 -0.765 1.00 0.20 O ATOM 779 CB CYS A 50 -3.690 7.479 0.733 1.00 71.22 C ATOM 780 SG CYS A 50 -2.546 8.890 0.605 1.00 63.23 S ATOM 0 H CYS A 50 -3.163 7.545 -1.650 1.00 51.20 H new ATOM 0 HA CYS A 50 -2.496 5.675 0.432 1.00 0.40 H new ATOM 0 HB2 CYS A 50 -4.674 7.806 0.396 1.00 71.22 H new ATOM 0 HB3 CYS A 50 -3.786 7.212 1.785 1.00 71.22 H new ATOM 785 N ALA A 51 -4.540 4.187 0.534 1.00 13.23 N ATOM 786 CA ALA A 51 -5.733 3.348 0.654 1.00 20.32 C ATOM 787 C ALA A 51 -5.910 2.927 2.123 1.00 54.12 C ATOM 788 O ALA A 51 -4.918 2.901 2.874 1.00 1.01 O ATOM 789 CB ALA A 51 -5.650 2.148 -0.272 1.00 42.11 C ATOM 0 H ALA A 51 -3.711 3.810 0.993 1.00 13.23 H new ATOM 0 HA ALA A 51 -6.610 3.918 0.348 1.00 20.32 H new ATOM 0 HB1 ALA A 51 -6.549 1.541 -0.163 1.00 42.11 H new ATOM 0 HB2 ALA A 51 -5.566 2.490 -1.304 1.00 42.11 H new ATOM 0 HB3 ALA A 51 -4.776 1.550 -0.015 1.00 42.11 H new ATOM 795 N PRO A 52 -7.160 2.609 2.567 1.00 25.32 N ATOM 796 CA PRO A 52 -7.453 2.320 3.990 1.00 13.45 C ATOM 797 C PRO A 52 -7.012 0.897 4.450 1.00 70.43 C ATOM 798 O PRO A 52 -7.635 -0.098 4.113 1.00 61.24 O ATOM 799 CB PRO A 52 -8.971 2.463 4.048 1.00 72.21 C ATOM 800 CG PRO A 52 -9.433 2.014 2.696 1.00 51.31 C ATOM 801 CD PRO A 52 -8.388 2.476 1.722 1.00 55.43 C ATOM 0 HA PRO A 52 -6.905 2.984 4.658 1.00 13.45 H new ATOM 0 HB2 PRO A 52 -9.399 1.848 4.840 1.00 72.21 H new ATOM 0 HB3 PRO A 52 -9.267 3.493 4.249 1.00 72.21 H new ATOM 0 HG2 PRO A 52 -9.544 0.930 2.663 1.00 51.31 H new ATOM 0 HG3 PRO A 52 -10.406 2.442 2.455 1.00 51.31 H new ATOM 0 HD2 PRO A 52 -8.245 1.757 0.915 1.00 55.43 H new ATOM 0 HD3 PRO A 52 -8.662 3.424 1.259 1.00 55.43 H new ATOM 809 N PRO A 53 -5.945 0.808 5.261 1.00 64.10 N ATOM 810 CA PRO A 53 -5.343 -0.479 5.665 1.00 25.13 C ATOM 811 C PRO A 53 -6.212 -1.334 6.595 1.00 64.03 C ATOM 812 O PRO A 53 -6.006 -2.545 6.704 1.00 3.21 O ATOM 813 CB PRO A 53 -4.069 -0.045 6.390 1.00 72.22 C ATOM 814 CG PRO A 53 -4.374 1.313 6.896 1.00 5.42 C ATOM 815 CD PRO A 53 -5.226 1.948 5.849 1.00 51.35 C ATOM 0 HA PRO A 53 -5.192 -1.121 4.797 1.00 25.13 H new ATOM 0 HB2 PRO A 53 -3.824 -0.726 7.205 1.00 72.22 H new ATOM 0 HB3 PRO A 53 -3.213 -0.034 5.716 1.00 72.22 H new ATOM 0 HG2 PRO A 53 -4.896 1.267 7.852 1.00 5.42 H new ATOM 0 HG3 PRO A 53 -3.461 1.885 7.059 1.00 5.42 H new ATOM 0 HD2 PRO A 53 -5.912 2.679 6.277 1.00 51.35 H new ATOM 0 HD3 PRO A 53 -4.626 2.472 5.105 1.00 51.35 H new ATOM 823 N ASP A 54 -7.172 -0.720 7.252 1.00 25.41 N ATOM 824 CA ASP A 54 -8.011 -1.448 8.206 1.00 4.22 C ATOM 825 C ASP A 54 -9.327 -1.889 7.549 1.00 42.05 C ATOM 826 O ASP A 54 -10.192 -2.495 8.181 1.00 73.42 O ATOM 827 CB ASP A 54 -8.268 -0.572 9.448 1.00 13.33 C ATOM 828 CG ASP A 54 -9.032 -1.275 10.562 1.00 71.14 C ATOM 829 OD1 ASP A 54 -8.423 -2.089 11.296 1.00 2.42 O ATOM 830 OD2 ASP A 54 -10.242 -0.995 10.748 1.00 53.44 O ATOM 0 H ASP A 54 -7.397 0.270 7.152 1.00 25.41 H new ATOM 0 HA ASP A 54 -7.488 -2.350 8.523 1.00 4.22 H new ATOM 0 HB2 ASP A 54 -7.311 -0.228 9.840 1.00 13.33 H new ATOM 0 HB3 ASP A 54 -8.825 0.314 9.144 1.00 13.33 H new ATOM 835 N GLN A 55 -9.467 -1.608 6.274 1.00 12.23 N ATOM 836 CA GLN A 55 -10.685 -1.954 5.567 1.00 33.22 C ATOM 837 C GLN A 55 -10.574 -3.296 4.843 1.00 24.13 C ATOM 838 O GLN A 55 -9.512 -3.633 4.300 1.00 74.05 O ATOM 839 CB GLN A 55 -11.118 -0.838 4.631 1.00 64.20 C ATOM 840 CG GLN A 55 -11.480 0.441 5.363 1.00 62.23 C ATOM 841 CD GLN A 55 -12.609 0.250 6.350 1.00 22.43 C ATOM 842 OE1 GLN A 55 -12.384 -0.056 7.518 1.00 51.33 O ATOM 843 NE2 GLN A 55 -13.816 0.412 5.898 1.00 45.22 N ATOM 0 H GLN A 55 -8.759 -1.144 5.705 1.00 12.23 H new ATOM 0 HA GLN A 55 -11.467 -2.073 6.317 1.00 33.22 H new ATOM 0 HB2 GLN A 55 -10.314 -0.631 3.925 1.00 64.20 H new ATOM 0 HB3 GLN A 55 -11.976 -1.172 4.048 1.00 64.20 H new ATOM 0 HG2 GLN A 55 -10.602 0.814 5.890 1.00 62.23 H new ATOM 0 HG3 GLN A 55 -11.763 1.203 4.636 1.00 62.23 H new ATOM 0 HE21 GLN A 55 -13.965 0.666 4.922 1.00 45.22 H new ATOM 0 HE22 GLN A 55 -14.615 0.285 6.520 1.00 45.22 H new ATOM 852 N PRO A 56 -11.690 -4.072 4.826 1.00 30.31 N ATOM 853 CA PRO A 56 -11.752 -5.433 4.256 1.00 41.44 C ATOM 854 C PRO A 56 -11.193 -5.556 2.845 1.00 62.00 C ATOM 855 O PRO A 56 -10.409 -6.464 2.566 1.00 43.03 O ATOM 856 CB PRO A 56 -13.256 -5.755 4.240 1.00 30.12 C ATOM 857 CG PRO A 56 -13.940 -4.463 4.529 1.00 33.51 C ATOM 858 CD PRO A 56 -12.996 -3.686 5.379 1.00 3.41 C ATOM 0 HA PRO A 56 -11.140 -6.113 4.849 1.00 41.44 H new ATOM 0 HB2 PRO A 56 -13.562 -6.154 3.273 1.00 30.12 H new ATOM 0 HB3 PRO A 56 -13.505 -6.507 4.988 1.00 30.12 H new ATOM 0 HG2 PRO A 56 -14.169 -3.927 3.608 1.00 33.51 H new ATOM 0 HG3 PRO A 56 -14.886 -4.628 5.045 1.00 33.51 H new ATOM 0 HD2 PRO A 56 -13.169 -2.613 5.303 1.00 3.41 H new ATOM 0 HD3 PRO A 56 -13.086 -3.950 6.433 1.00 3.41 H new ATOM 866 N TRP A 57 -11.579 -4.640 1.959 1.00 71.03 N ATOM 867 CA TRP A 57 -11.166 -4.739 0.567 1.00 54.35 C ATOM 868 C TRP A 57 -9.634 -4.622 0.440 1.00 1.43 C ATOM 869 O TRP A 57 -9.030 -5.235 -0.441 1.00 14.42 O ATOM 870 CB TRP A 57 -11.891 -3.702 -0.339 1.00 41.35 C ATOM 871 CG TRP A 57 -11.394 -2.283 -0.237 1.00 50.12 C ATOM 872 CD1 TRP A 57 -11.757 -1.315 0.659 1.00 3.54 C ATOM 873 CD2 TRP A 57 -10.426 -1.681 -1.100 1.00 61.54 C ATOM 874 NE1 TRP A 57 -11.057 -0.165 0.402 1.00 4.41 N ATOM 875 CE2 TRP A 57 -10.233 -0.368 -0.671 1.00 13.10 C ATOM 876 CE3 TRP A 57 -9.697 -2.143 -2.192 1.00 73.44 C ATOM 877 CZ2 TRP A 57 -9.330 0.494 -1.297 1.00 1.11 C ATOM 878 CZ3 TRP A 57 -8.815 -1.287 -2.804 1.00 25.42 C ATOM 879 CH2 TRP A 57 -8.636 0.012 -2.354 1.00 32.00 C ATOM 0 H TRP A 57 -12.167 -3.835 2.177 1.00 71.03 H new ATOM 0 HA TRP A 57 -11.463 -5.726 0.212 1.00 54.35 H new ATOM 0 HB2 TRP A 57 -11.799 -4.026 -1.376 1.00 41.35 H new ATOM 0 HB3 TRP A 57 -12.953 -3.714 -0.095 1.00 41.35 H new ATOM 0 HD1 TRP A 57 -12.484 -1.438 1.448 1.00 3.54 H new ATOM 0 HE1 TRP A 57 -11.138 0.705 0.928 1.00 4.41 H new ATOM 0 HE3 TRP A 57 -9.823 -3.154 -2.551 1.00 73.44 H new ATOM 0 HZ2 TRP A 57 -9.191 1.507 -0.950 1.00 1.11 H new ATOM 0 HZ3 TRP A 57 -8.248 -1.634 -3.655 1.00 25.42 H new ATOM 0 HH2 TRP A 57 -7.928 0.653 -2.858 1.00 32.00 H new ATOM 890 N VAL A 58 -9.022 -3.867 1.357 1.00 32.22 N ATOM 891 CA VAL A 58 -7.588 -3.653 1.358 1.00 24.14 C ATOM 892 C VAL A 58 -6.851 -4.817 2.005 1.00 54.53 C ATOM 893 O VAL A 58 -5.858 -5.297 1.467 1.00 11.52 O ATOM 894 CB VAL A 58 -7.185 -2.309 2.035 1.00 60.23 C ATOM 895 CG1 VAL A 58 -5.684 -2.188 2.172 1.00 34.25 C ATOM 896 CG2 VAL A 58 -7.680 -1.145 1.223 1.00 71.13 C ATOM 0 H VAL A 58 -9.513 -3.392 2.114 1.00 32.22 H new ATOM 0 HA VAL A 58 -7.288 -3.593 0.312 1.00 24.14 H new ATOM 0 HB VAL A 58 -7.639 -2.300 3.026 1.00 60.23 H new ATOM 0 HG11 VAL A 58 -5.437 -1.239 2.648 1.00 34.25 H new ATOM 0 HG12 VAL A 58 -5.307 -3.009 2.782 1.00 34.25 H new ATOM 0 HG13 VAL A 58 -5.224 -2.229 1.185 1.00 34.25 H new ATOM 0 HG21 VAL A 58 -7.391 -0.213 1.709 1.00 71.13 H new ATOM 0 HG22 VAL A 58 -7.243 -1.185 0.225 1.00 71.13 H new ATOM 0 HG23 VAL A 58 -8.766 -1.191 1.145 1.00 71.13 H new ATOM 906 N GLU A 59 -7.346 -5.300 3.127 1.00 22.24 N ATOM 907 CA GLU A 59 -6.666 -6.381 3.824 1.00 65.41 C ATOM 908 C GLU A 59 -6.649 -7.666 2.988 1.00 71.35 C ATOM 909 O GLU A 59 -5.766 -8.528 3.148 1.00 52.21 O ATOM 910 CB GLU A 59 -7.203 -6.570 5.273 1.00 34.23 C ATOM 911 CG GLU A 59 -8.646 -7.069 5.446 1.00 23.31 C ATOM 912 CD GLU A 59 -8.801 -8.573 5.259 1.00 31.45 C ATOM 913 OE1 GLU A 59 -8.410 -9.336 6.171 1.00 34.32 O ATOM 914 OE2 GLU A 59 -9.301 -9.014 4.222 1.00 22.35 O ATOM 0 H GLU A 59 -8.202 -4.970 3.572 1.00 22.24 H new ATOM 0 HA GLU A 59 -5.620 -6.098 3.946 1.00 65.41 H new ATOM 0 HB2 GLU A 59 -6.543 -7.270 5.785 1.00 34.23 H new ATOM 0 HB3 GLU A 59 -7.116 -5.614 5.789 1.00 34.23 H new ATOM 0 HG2 GLU A 59 -8.998 -6.797 6.441 1.00 23.31 H new ATOM 0 HG3 GLU A 59 -9.287 -6.555 4.730 1.00 23.31 H new ATOM 921 N ARG A 60 -7.610 -7.781 2.090 1.00 61.45 N ATOM 922 CA ARG A 60 -7.699 -8.899 1.224 1.00 12.42 C ATOM 923 C ARG A 60 -6.704 -8.757 0.038 1.00 71.02 C ATOM 924 O ARG A 60 -6.236 -9.747 -0.497 1.00 31.00 O ATOM 925 CB ARG A 60 -9.135 -9.055 0.722 1.00 62.41 C ATOM 926 CG ARG A 60 -9.380 -10.349 0.002 1.00 14.22 C ATOM 927 CD ARG A 60 -9.194 -11.531 0.953 1.00 60.24 C ATOM 928 NE ARG A 60 -9.395 -12.837 0.318 1.00 22.24 N ATOM 929 CZ ARG A 60 -9.274 -14.015 0.957 1.00 32.31 C ATOM 930 NH1 ARG A 60 -9.049 -14.043 2.269 1.00 44.02 N ATOM 931 NH2 ARG A 60 -9.411 -15.156 0.290 1.00 74.25 N ATOM 0 H ARG A 60 -8.346 -7.087 1.955 1.00 61.45 H new ATOM 0 HA ARG A 60 -7.426 -9.797 1.778 1.00 12.42 H new ATOM 0 HB2 ARG A 60 -9.817 -8.985 1.569 1.00 62.41 H new ATOM 0 HB3 ARG A 60 -9.370 -8.226 0.054 1.00 62.41 H new ATOM 0 HG2 ARG A 60 -10.390 -10.359 -0.408 1.00 14.22 H new ATOM 0 HG3 ARG A 60 -8.694 -10.440 -0.840 1.00 14.22 H new ATOM 0 HD2 ARG A 60 -8.189 -11.493 1.374 1.00 60.24 H new ATOM 0 HD3 ARG A 60 -9.892 -11.430 1.784 1.00 60.24 H new ATOM 0 HE ARG A 60 -9.642 -12.854 -0.671 1.00 22.24 H new ATOM 0 HH11 ARG A 60 -8.968 -13.171 2.791 1.00 44.02 H new ATOM 0 HH12 ARG A 60 -8.958 -14.937 2.752 1.00 44.02 H new ATOM 0 HH21 ARG A 60 -9.609 -15.141 -0.711 1.00 74.25 H new ATOM 0 HH22 ARG A 60 -9.318 -16.047 0.779 1.00 74.25 H new ATOM 945 N ILE A 61 -6.402 -7.525 -0.370 1.00 62.41 N ATOM 946 CA ILE A 61 -5.417 -7.300 -1.445 1.00 35.21 C ATOM 947 C ILE A 61 -3.984 -7.237 -0.955 1.00 64.31 C ATOM 948 O ILE A 61 -3.092 -7.692 -1.650 1.00 22.25 O ATOM 949 CB ILE A 61 -5.719 -6.091 -2.352 1.00 33.03 C ATOM 950 CG1 ILE A 61 -6.132 -4.874 -1.523 1.00 14.34 C ATOM 951 CG2 ILE A 61 -6.729 -6.447 -3.439 1.00 4.33 C ATOM 952 CD1 ILE A 61 -6.404 -3.623 -2.303 1.00 32.11 C ATOM 0 H ILE A 61 -6.814 -6.675 0.016 1.00 62.41 H new ATOM 0 HA ILE A 61 -5.526 -8.193 -2.060 1.00 35.21 H new ATOM 0 HB ILE A 61 -4.802 -5.815 -2.873 1.00 33.03 H new ATOM 0 HG12 ILE A 61 -7.027 -5.129 -0.956 1.00 14.34 H new ATOM 0 HG13 ILE A 61 -5.345 -4.666 -0.799 1.00 14.34 H new ATOM 0 HG21 ILE A 61 -6.919 -5.572 -4.060 1.00 4.33 H new ATOM 0 HG22 ILE A 61 -6.330 -7.251 -4.057 1.00 4.33 H new ATOM 0 HG23 ILE A 61 -7.661 -6.773 -2.977 1.00 4.33 H new ATOM 0 HD11 ILE A 61 -6.688 -2.823 -1.620 1.00 32.11 H new ATOM 0 HD12 ILE A 61 -5.506 -3.332 -2.849 1.00 32.11 H new ATOM 0 HD13 ILE A 61 -7.215 -3.803 -3.008 1.00 32.11 H new ATOM 964 N ILE A 62 -3.762 -6.676 0.243 1.00 62.13 N ATOM 965 CA ILE A 62 -2.396 -6.560 0.806 1.00 24.20 C ATOM 966 C ILE A 62 -1.695 -7.915 0.811 1.00 74.33 C ATOM 967 O ILE A 62 -0.529 -8.019 0.445 1.00 23.32 O ATOM 968 CB ILE A 62 -2.383 -5.957 2.255 1.00 23.24 C ATOM 969 CG1 ILE A 62 -2.936 -4.533 2.261 1.00 51.32 C ATOM 970 CG2 ILE A 62 -0.970 -5.961 2.837 1.00 24.01 C ATOM 971 CD1 ILE A 62 -2.960 -3.893 3.641 1.00 72.44 C ATOM 0 H ILE A 62 -4.497 -6.298 0.840 1.00 62.13 H new ATOM 0 HA ILE A 62 -1.857 -5.869 0.157 1.00 24.20 H new ATOM 0 HB ILE A 62 -3.022 -6.585 2.875 1.00 23.24 H new ATOM 0 HG12 ILE A 62 -2.334 -3.916 1.594 1.00 51.32 H new ATOM 0 HG13 ILE A 62 -3.948 -4.544 1.857 1.00 51.32 H new ATOM 0 HG21 ILE A 62 -0.989 -5.538 3.841 1.00 24.01 H new ATOM 0 HG22 ILE A 62 -0.598 -6.984 2.881 1.00 24.01 H new ATOM 0 HG23 ILE A 62 -0.314 -5.363 2.204 1.00 24.01 H new ATOM 0 HD11 ILE A 62 -3.365 -2.884 3.567 1.00 72.44 H new ATOM 0 HD12 ILE A 62 -3.586 -4.487 4.307 1.00 72.44 H new ATOM 0 HD13 ILE A 62 -1.946 -3.849 4.039 1.00 72.44 H new ATOM 983 N GLN A 63 -2.434 -8.951 1.175 1.00 71.54 N ATOM 984 CA GLN A 63 -1.905 -10.308 1.224 1.00 71.11 C ATOM 985 C GLN A 63 -1.392 -10.798 -0.133 1.00 74.13 C ATOM 986 O GLN A 63 -0.408 -11.521 -0.197 1.00 42.21 O ATOM 987 CB GLN A 63 -2.911 -11.259 1.816 1.00 40.04 C ATOM 988 CG GLN A 63 -4.271 -11.222 1.184 1.00 14.13 C ATOM 989 CD GLN A 63 -5.245 -12.129 1.880 1.00 43.34 C ATOM 990 OE1 GLN A 63 -5.380 -13.295 1.531 1.00 32.24 O ATOM 991 NE2 GLN A 63 -5.931 -11.608 2.860 1.00 4.34 N ATOM 0 H GLN A 63 -3.415 -8.877 1.444 1.00 71.54 H new ATOM 0 HA GLN A 63 -1.036 -10.282 1.881 1.00 71.11 H new ATOM 0 HB2 GLN A 63 -2.519 -12.273 1.738 1.00 40.04 H new ATOM 0 HB3 GLN A 63 -3.015 -11.038 2.878 1.00 40.04 H new ATOM 0 HG2 GLN A 63 -4.651 -10.201 1.203 1.00 14.13 H new ATOM 0 HG3 GLN A 63 -4.191 -11.513 0.137 1.00 14.13 H new ATOM 0 HE21 GLN A 63 -5.789 -10.632 3.120 1.00 4.34 H new ATOM 0 HE22 GLN A 63 -6.610 -12.177 3.366 1.00 4.34 H new ATOM 1000 N ARG A 64 -2.057 -10.390 -1.193 1.00 31.42 N ATOM 1001 CA ARG A 64 -1.614 -10.669 -2.564 1.00 43.05 C ATOM 1002 C ARG A 64 -0.211 -10.127 -2.786 1.00 11.45 C ATOM 1003 O ARG A 64 0.653 -10.810 -3.326 1.00 23.10 O ATOM 1004 CB ARG A 64 -2.571 -10.060 -3.598 1.00 2.11 C ATOM 1005 CG ARG A 64 -3.812 -10.879 -3.960 1.00 44.12 C ATOM 1006 CD ARG A 64 -4.683 -11.221 -2.773 1.00 60.02 C ATOM 1007 NE ARG A 64 -5.893 -11.942 -3.192 1.00 43.30 N ATOM 1008 CZ ARG A 64 -6.471 -12.941 -2.519 1.00 50.12 C ATOM 1009 NH1 ARG A 64 -5.934 -13.398 -1.386 1.00 32.15 N ATOM 1010 NH2 ARG A 64 -7.575 -13.497 -2.994 1.00 3.44 N ATOM 0 H ARG A 64 -2.923 -9.854 -1.140 1.00 31.42 H new ATOM 0 HA ARG A 64 -1.611 -11.751 -2.695 1.00 43.05 H new ATOM 0 HB2 ARG A 64 -2.901 -9.091 -3.225 1.00 2.11 H new ATOM 0 HB3 ARG A 64 -2.008 -9.874 -4.513 1.00 2.11 H new ATOM 0 HG2 ARG A 64 -4.405 -10.322 -4.686 1.00 44.12 H new ATOM 0 HG3 ARG A 64 -3.498 -11.802 -4.447 1.00 44.12 H new ATOM 0 HD2 ARG A 64 -4.118 -11.831 -2.068 1.00 60.02 H new ATOM 0 HD3 ARG A 64 -4.964 -10.307 -2.249 1.00 60.02 H new ATOM 0 HE ARG A 64 -6.328 -11.656 -4.069 1.00 43.30 H new ATOM 0 HH11 ARG A 64 -5.074 -12.984 -1.026 1.00 32.15 H new ATOM 0 HH12 ARG A 64 -6.384 -14.161 -0.880 1.00 32.15 H new ATOM 0 HH21 ARG A 64 -7.979 -13.162 -3.869 1.00 3.44 H new ATOM 0 HH22 ARG A 64 -8.021 -14.260 -2.485 1.00 3.44 H new ATOM 1024 N LEU A 65 0.002 -8.914 -2.354 1.00 43.11 N ATOM 1025 CA LEU A 65 1.308 -8.278 -2.429 1.00 3.04 C ATOM 1026 C LEU A 65 2.290 -8.970 -1.479 1.00 33.44 C ATOM 1027 O LEU A 65 3.446 -9.248 -1.835 1.00 74.32 O ATOM 1028 CB LEU A 65 1.209 -6.780 -2.080 1.00 42.45 C ATOM 1029 CG LEU A 65 0.581 -5.809 -3.103 1.00 5.34 C ATOM 1030 CD1 LEU A 65 1.421 -5.748 -4.362 1.00 63.23 C ATOM 1031 CD2 LEU A 65 -0.863 -6.166 -3.415 1.00 11.41 C ATOM 0 H LEU A 65 -0.722 -8.329 -1.937 1.00 43.11 H new ATOM 0 HA LEU A 65 1.673 -8.372 -3.452 1.00 3.04 H new ATOM 0 HB2 LEU A 65 0.639 -6.696 -1.155 1.00 42.45 H new ATOM 0 HB3 LEU A 65 2.217 -6.425 -1.867 1.00 42.45 H new ATOM 0 HG LEU A 65 0.567 -4.817 -2.652 1.00 5.34 H new ATOM 0 HD11 LEU A 65 0.963 -5.059 -5.072 1.00 63.23 H new ATOM 0 HD12 LEU A 65 2.424 -5.400 -4.114 1.00 63.23 H new ATOM 0 HD13 LEU A 65 1.481 -6.741 -4.808 1.00 63.23 H new ATOM 0 HD21 LEU A 65 -1.265 -5.457 -4.139 1.00 11.41 H new ATOM 0 HD22 LEU A 65 -0.907 -7.173 -3.830 1.00 11.41 H new ATOM 0 HD23 LEU A 65 -1.454 -6.125 -2.500 1.00 11.41 H new ATOM 1043 N GLN A 66 1.814 -9.263 -0.276 1.00 74.23 N ATOM 1044 CA GLN A 66 2.613 -9.926 0.746 1.00 0.32 C ATOM 1045 C GLN A 66 3.103 -11.287 0.298 1.00 21.21 C ATOM 1046 O GLN A 66 4.234 -11.623 0.530 1.00 62.54 O ATOM 1047 CB GLN A 66 1.846 -10.071 2.048 1.00 50.44 C ATOM 1048 CG GLN A 66 1.506 -8.777 2.739 1.00 31.50 C ATOM 1049 CD GLN A 66 0.671 -9.013 3.974 1.00 61.14 C ATOM 1050 OE1 GLN A 66 -0.558 -9.032 3.914 1.00 62.14 O ATOM 1051 NE2 GLN A 66 1.314 -9.205 5.088 1.00 4.41 N ATOM 0 H GLN A 66 0.862 -9.047 0.019 1.00 74.23 H new ATOM 0 HA GLN A 66 3.480 -9.286 0.912 1.00 0.32 H new ATOM 0 HB2 GLN A 66 0.921 -10.612 1.848 1.00 50.44 H new ATOM 0 HB3 GLN A 66 2.433 -10.686 2.731 1.00 50.44 H new ATOM 0 HG2 GLN A 66 2.424 -8.257 3.013 1.00 31.50 H new ATOM 0 HG3 GLN A 66 0.965 -8.127 2.051 1.00 31.50 H new ATOM 0 HE21 GLN A 66 2.334 -9.182 5.099 1.00 4.41 H new ATOM 0 HE22 GLN A 66 0.799 -9.379 5.951 1.00 4.41 H new ATOM 1060 N ARG A 67 2.255 -12.062 -0.363 1.00 71.33 N ATOM 1061 CA ARG A 67 2.652 -13.399 -0.793 1.00 5.33 C ATOM 1062 C ARG A 67 3.797 -13.395 -1.808 1.00 32.22 C ATOM 1063 O ARG A 67 4.571 -14.332 -1.868 1.00 23.51 O ATOM 1064 CB ARG A 67 1.454 -14.302 -1.181 1.00 11.04 C ATOM 1065 CG ARG A 67 0.563 -13.816 -2.301 1.00 40.51 C ATOM 1066 CD ARG A 67 1.187 -13.976 -3.680 1.00 1.42 C ATOM 1067 NE ARG A 67 0.359 -13.361 -4.724 1.00 40.12 N ATOM 1068 CZ ARG A 67 0.453 -13.604 -6.037 1.00 63.51 C ATOM 1069 NH1 ARG A 67 1.235 -14.580 -6.495 1.00 31.14 N ATOM 1070 NH2 ARG A 67 -0.261 -12.888 -6.889 1.00 1.12 N ATOM 0 H ARG A 67 1.302 -11.796 -0.611 1.00 71.33 H new ATOM 0 HA ARG A 67 3.075 -13.878 0.090 1.00 5.33 H new ATOM 0 HB2 ARG A 67 1.844 -15.281 -1.459 1.00 11.04 H new ATOM 0 HB3 ARG A 67 0.836 -14.445 -0.294 1.00 11.04 H new ATOM 0 HG2 ARG A 67 -0.379 -14.364 -2.270 1.00 40.51 H new ATOM 0 HG3 ARG A 67 0.326 -12.765 -2.137 1.00 40.51 H new ATOM 0 HD2 ARG A 67 2.178 -13.522 -3.686 1.00 1.42 H new ATOM 0 HD3 ARG A 67 1.321 -15.035 -3.898 1.00 1.42 H new ATOM 0 HE ARG A 67 -0.349 -12.691 -4.423 1.00 40.12 H new ATOM 0 HH11 ARG A 67 1.771 -15.153 -5.843 1.00 31.14 H new ATOM 0 HH12 ARG A 67 1.298 -14.755 -7.498 1.00 31.14 H new ATOM 0 HH21 ARG A 67 -0.880 -12.154 -6.545 1.00 1.12 H new ATOM 0 HH22 ARG A 67 -0.193 -13.070 -7.890 1.00 1.12 H new