USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 464 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 39 ASN : amide:sc= -3.57! C(o=-5.2!,f=-21!) USER MOD Set 1.2: A 48 GLN : amide:sc= -1.68! C(o=-5.2!,f=-16!) USER MOD Set 2.1: A 25 ASN : amide:sc= 0.0206 X(o=-1.5,f=-1.2) USER MOD Set 2.2: A 38 CYS SG : rot -111:sc= -1.51 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -145:sc= -0.823 (180deg=-3.3!) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 10 GLN : amide:sc= -0.0137 X(o=-0.014,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.216 K(o=-0.22,f=-0.86) USER MOD Single : A 16 HIS : no HE2:sc= -4.71! C(o=-4.7!,f=-7.1!) USER MOD Single : A 17 ASN : amide:sc= -0.068 K(o=-0.068,f=-1.7!) USER MOD Single : A 23 TYR OH : rot -130:sc= -0.659 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.945 USER MOD Single : A 43 CYS SG : rot -52:sc= 0.157 USER MOD Single : A 45 GLN : amide:sc= -2.23! K(o=-2.2!,f=-1.4) USER MOD Single : A 46 THR OG1 : rot -0:sc= 1.04 USER MOD Single : A 49 SER OG : rot -142:sc= 0.0442 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 163:sc= -0.0437 (180deg=-0.484) USER MOD Single : A 58 SER OG : rot -18:sc= -0.814! USER MOD Single : A 61 HIS : no HE2:sc= -2.94 K(o=-2.9,f=-4.2!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot -149:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.404 -1.106 0.880 1.00 0.00 N ATOM 50 CA VAL A 4 6.342 -1.704 1.674 1.00 0.00 C ATOM 51 C VAL A 4 5.849 -0.731 2.736 1.00 0.00 C ATOM 52 O VAL A 4 4.784 -0.925 3.321 1.00 0.00 O ATOM 53 CB VAL A 4 6.863 -2.968 2.350 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.139 -4.038 1.293 1.00 0.00 C ATOM 55 CG2 VAL A 4 8.160 -2.652 3.110 1.00 0.00 C ATOM 0 HA VAL A 4 5.511 -1.950 1.013 1.00 0.00 H new ATOM 0 HB VAL A 4 6.114 -3.335 3.051 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.511 -4.941 1.778 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.217 -4.267 0.758 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.885 -3.670 0.589 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.529 -3.557 3.592 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.910 -2.281 2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.962 -1.893 3.867 1.00 0.00 H new ATOM 65 N TYR A 5 6.629 0.313 2.991 1.00 0.00 N ATOM 66 CA TYR A 5 6.262 1.297 4.001 1.00 0.00 C ATOM 67 C TYR A 5 4.890 1.892 3.704 1.00 0.00 C ATOM 68 O TYR A 5 4.053 2.009 4.594 1.00 0.00 O ATOM 69 CB TYR A 5 7.300 2.420 4.023 1.00 0.00 C ATOM 70 CG TYR A 5 8.685 1.832 3.940 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.253 1.539 2.695 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.401 1.588 5.108 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.541 0.994 2.627 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.684 1.044 5.045 1.00 0.00 C ATOM 75 CZ TYR A 5 11.260 0.747 3.803 1.00 0.00 C ATOM 76 OH TYR A 5 12.529 0.209 3.739 1.00 0.00 O ATOM 0 H TYR A 5 7.513 0.499 2.516 1.00 0.00 H new ATOM 0 HA TYR A 5 6.228 0.799 4.970 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.132 3.100 3.188 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.197 3.006 4.936 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.699 1.733 1.788 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.962 1.821 6.067 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.980 0.764 1.667 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.234 0.852 5.955 1.00 0.00 H new ATOM 0 HH TYR A 5 12.886 0.103 4.646 1.00 0.00 H new ATOM 86 N LYS A 6 4.668 2.267 2.450 1.00 0.00 N ATOM 87 CA LYS A 6 3.391 2.851 2.063 1.00 0.00 C ATOM 88 C LYS A 6 2.252 1.867 2.313 1.00 0.00 C ATOM 89 O LYS A 6 1.188 2.244 2.801 1.00 0.00 O ATOM 90 CB LYS A 6 3.419 3.230 0.581 1.00 0.00 C ATOM 91 CG LYS A 6 4.336 4.435 0.376 1.00 0.00 C ATOM 92 CD LYS A 6 4.361 4.811 -1.108 1.00 0.00 C ATOM 93 CE LYS A 6 5.291 6.006 -1.316 1.00 0.00 C ATOM 94 NZ LYS A 6 4.673 7.226 -0.722 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.346 2.179 1.693 1.00 0.00 H new ATOM 0 HA LYS A 6 3.225 3.744 2.666 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.771 2.387 -0.013 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.412 3.464 0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.984 5.278 0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.344 4.201 0.720 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.702 3.964 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.355 5.056 -1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.258 5.813 -0.852 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.472 6.158 -2.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.913 8.055 -1.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.640 7.112 -0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.035 7.364 0.243 1.00 0.00 H new ATOM 108 N GLY A 7 2.487 0.603 1.978 1.00 0.00 N ATOM 109 CA GLY A 7 1.476 -0.429 2.172 1.00 0.00 C ATOM 110 C GLY A 7 1.193 -0.650 3.655 1.00 0.00 C ATOM 111 O GLY A 7 0.067 -0.954 4.044 1.00 0.00 O ATOM 0 H GLY A 7 3.362 0.270 1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.556 -0.142 1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.813 -1.362 1.720 1.00 0.00 H new ATOM 115 N GLN A 8 2.225 -0.493 4.482 1.00 0.00 N ATOM 116 CA GLN A 8 2.075 -0.676 5.923 1.00 0.00 C ATOM 117 C GLN A 8 1.411 0.535 6.567 1.00 0.00 C ATOM 118 O GLN A 8 0.459 0.407 7.336 1.00 0.00 O ATOM 119 CB GLN A 8 3.445 -0.917 6.559 1.00 0.00 C ATOM 120 CG GLN A 8 3.982 -2.276 6.107 1.00 0.00 C ATOM 121 CD GLN A 8 5.391 -2.487 6.650 1.00 0.00 C ATOM 122 OE1 GLN A 8 6.291 -1.696 6.367 1.00 0.00 O ATOM 123 NE2 GLN A 8 5.638 -3.514 7.416 1.00 0.00 N ATOM 0 H GLN A 8 3.167 -0.241 4.182 1.00 0.00 H new ATOM 0 HA GLN A 8 1.436 -1.542 6.092 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.137 -0.126 6.270 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.364 -0.889 7.646 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.325 -3.071 6.459 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.991 -2.329 5.018 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.891 -4.168 7.649 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.578 -3.663 7.782 1.00 0.00 H new ATOM 132 N LEU A 9 1.935 1.712 6.255 1.00 0.00 N ATOM 133 CA LEU A 9 1.405 2.950 6.814 1.00 0.00 C ATOM 134 C LEU A 9 -0.030 3.142 6.386 1.00 0.00 C ATOM 135 O LEU A 9 -0.875 3.548 7.182 1.00 0.00 O ATOM 136 CB LEU A 9 2.253 4.144 6.358 1.00 0.00 C ATOM 137 CG LEU A 9 1.819 5.415 7.111 1.00 0.00 C ATOM 138 CD1 LEU A 9 2.192 5.310 8.606 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.508 6.634 6.485 1.00 0.00 C ATOM 0 H LEU A 9 2.724 1.837 5.620 1.00 0.00 H new ATOM 0 HA LEU A 9 1.444 2.886 7.901 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.308 3.944 6.544 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.141 4.291 5.284 1.00 0.00 H new ATOM 0 HG LEU A 9 0.737 5.525 7.032 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.878 6.216 9.124 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.690 4.448 9.047 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.271 5.191 8.704 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.203 7.536 7.015 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.589 6.518 6.558 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.222 6.715 5.436 1.00 0.00 H new ATOM 151 N GLN A 10 -0.305 2.863 5.129 1.00 0.00 N ATOM 152 CA GLN A 10 -1.647 3.033 4.627 1.00 0.00 C ATOM 153 C GLN A 10 -2.615 2.104 5.352 1.00 0.00 C ATOM 154 O GLN A 10 -3.728 2.499 5.702 1.00 0.00 O ATOM 155 CB GLN A 10 -1.683 2.750 3.122 1.00 0.00 C ATOM 156 CG GLN A 10 -3.105 2.938 2.583 1.00 0.00 C ATOM 157 CD GLN A 10 -3.107 2.784 1.065 1.00 0.00 C ATOM 158 OE1 GLN A 10 -3.799 1.920 0.527 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.364 3.574 0.338 1.00 0.00 N ATOM 0 H GLN A 10 0.373 2.523 4.447 1.00 0.00 H new ATOM 0 HA GLN A 10 -1.954 4.063 4.807 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -0.998 3.419 2.602 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.344 1.733 2.928 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.774 2.205 3.033 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.481 3.923 2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.791 4.290 0.785 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.357 3.476 -0.677 1.00 0.00 H new ATOM 168 N ALA A 11 -2.184 0.870 5.573 1.00 0.00 N ATOM 169 CA ALA A 11 -3.015 -0.109 6.254 1.00 0.00 C ATOM 170 C ALA A 11 -3.211 0.281 7.714 1.00 0.00 C ATOM 171 O ALA A 11 -4.280 0.069 8.283 1.00 0.00 O ATOM 172 CB ALA A 11 -2.367 -1.491 6.176 1.00 0.00 C ATOM 0 H ALA A 11 -1.266 0.525 5.291 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.987 -0.137 5.762 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.997 -2.218 6.689 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.254 -1.782 5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.387 -1.461 6.652 1.00 0.00 H new ATOM 178 N TYR A 12 -2.166 0.843 8.317 1.00 0.00 N ATOM 179 CA TYR A 12 -2.236 1.247 9.717 1.00 0.00 C ATOM 180 C TYR A 12 -3.317 2.302 9.923 1.00 0.00 C ATOM 181 O TYR A 12 -4.163 2.172 10.807 1.00 0.00 O ATOM 182 CB TYR A 12 -0.885 1.815 10.159 1.00 0.00 C ATOM 183 CG TYR A 12 -0.982 2.302 11.585 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.812 1.401 12.642 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.246 3.651 11.852 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.903 1.847 13.966 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.336 4.098 13.176 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.166 3.196 14.233 1.00 0.00 C ATOM 189 OH TYR A 12 -1.256 3.636 15.538 1.00 0.00 O ATOM 0 H TYR A 12 -1.271 1.027 7.864 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.483 0.370 10.315 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.113 1.050 10.077 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.592 2.635 9.503 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.610 0.360 12.436 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.380 4.347 11.037 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.770 1.151 14.781 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.537 5.139 13.382 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.442 4.598 15.547 1.00 0.00 H new ATOM 199 N ALA A 13 -3.284 3.350 9.105 1.00 0.00 N ATOM 200 CA ALA A 13 -4.267 4.420 9.214 1.00 0.00 C ATOM 201 C ALA A 13 -5.682 3.868 9.069 1.00 0.00 C ATOM 202 O ALA A 13 -6.550 4.130 9.899 1.00 0.00 O ATOM 203 CB ALA A 13 -4.011 5.473 8.121 1.00 0.00 C ATOM 0 H ALA A 13 -2.593 3.480 8.366 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.170 4.880 10.197 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.748 6.272 8.205 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.011 5.888 8.243 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.093 5.006 7.140 1.00 0.00 H new ATOM 209 N LEU A 14 -5.904 3.108 8.006 1.00 0.00 N ATOM 210 CA LEU A 14 -7.219 2.539 7.759 1.00 0.00 C ATOM 211 C LEU A 14 -7.611 1.582 8.877 1.00 0.00 C ATOM 212 O LEU A 14 -8.749 1.592 9.346 1.00 0.00 O ATOM 213 CB LEU A 14 -7.223 1.788 6.420 1.00 0.00 C ATOM 214 CG LEU A 14 -8.624 1.214 6.136 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.630 2.354 5.903 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.559 0.316 4.898 1.00 0.00 C ATOM 0 H LEU A 14 -5.198 2.873 7.308 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.942 3.354 7.723 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.928 2.462 5.616 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.490 0.982 6.445 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.954 0.630 6.995 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.616 1.934 5.703 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.677 2.985 6.791 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.311 2.952 5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.548 -0.093 4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.223 0.901 4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.859 -0.500 5.077 1.00 0.00 H new ATOM 228 N GLN A 15 -6.668 0.743 9.283 1.00 0.00 N ATOM 229 CA GLN A 15 -6.936 -0.233 10.330 1.00 0.00 C ATOM 230 C GLN A 15 -7.246 0.467 11.648 1.00 0.00 C ATOM 231 O GLN A 15 -8.109 0.027 12.408 1.00 0.00 O ATOM 232 CB GLN A 15 -5.725 -1.153 10.509 1.00 0.00 C ATOM 233 CG GLN A 15 -6.079 -2.298 11.462 1.00 0.00 C ATOM 234 CD GLN A 15 -7.112 -3.213 10.814 1.00 0.00 C ATOM 235 OE1 GLN A 15 -7.010 -3.519 9.626 1.00 0.00 O ATOM 236 NE2 GLN A 15 -8.109 -3.665 11.524 1.00 0.00 N ATOM 0 H GLN A 15 -5.720 0.718 8.908 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.802 -0.826 10.035 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.416 -1.554 9.544 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.882 -0.586 10.904 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.183 -2.866 11.711 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.471 -1.897 12.396 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.191 -3.410 12.508 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.806 -4.273 11.095 1.00 0.00 H new ATOM 245 N HIS A 16 -6.531 1.556 11.916 1.00 0.00 N ATOM 246 CA HIS A 16 -6.729 2.314 13.150 1.00 0.00 C ATOM 247 C HIS A 16 -7.750 3.425 12.942 1.00 0.00 C ATOM 248 O HIS A 16 -8.066 4.170 13.868 1.00 0.00 O ATOM 249 CB HIS A 16 -5.397 2.909 13.612 1.00 0.00 C ATOM 250 CG HIS A 16 -4.507 1.811 14.131 1.00 0.00 C ATOM 251 ND1 HIS A 16 -3.861 0.921 13.287 1.00 0.00 N ATOM 252 CD2 HIS A 16 -4.151 1.444 15.405 1.00 0.00 C ATOM 253 CE1 HIS A 16 -3.155 0.071 14.056 1.00 0.00 C ATOM 254 NE2 HIS A 16 -3.298 0.346 15.356 1.00 0.00 N ATOM 0 H HIS A 16 -5.812 1.933 11.299 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.108 1.637 13.916 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.911 3.424 12.784 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.569 3.651 14.392 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.911 0.912 12.268 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.483 1.934 16.309 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.548 -0.734 13.670 1.00 0.00 H new ATOM 262 N ASN A 17 -8.268 3.529 11.721 1.00 0.00 N ATOM 263 CA ASN A 17 -9.261 4.554 11.414 1.00 0.00 C ATOM 264 C ASN A 17 -8.705 5.942 11.703 1.00 0.00 C ATOM 265 O ASN A 17 -9.176 6.635 12.606 1.00 0.00 O ATOM 266 CB ASN A 17 -10.524 4.326 12.244 1.00 0.00 C ATOM 267 CG ASN A 17 -11.655 5.201 11.716 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.666 5.557 10.536 1.00 0.00 O ATOM 269 ND2 ASN A 17 -12.612 5.571 12.520 1.00 0.00 N ATOM 0 H ASN A 17 -8.021 2.925 10.937 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.507 4.486 10.354 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.814 3.276 12.201 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -10.329 4.560 13.291 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -13.372 6.156 12.173 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.601 5.275 13.496 1.00 0.00 H new ATOM 276 N LEU A 18 -7.695 6.345 10.932 1.00 0.00 N ATOM 277 CA LEU A 18 -7.070 7.658 11.108 1.00 0.00 C ATOM 278 C LEU A 18 -7.025 8.411 9.785 1.00 0.00 C ATOM 279 O LEU A 18 -6.877 7.812 8.718 1.00 0.00 O ATOM 280 CB LEU A 18 -5.650 7.481 11.648 1.00 0.00 C ATOM 281 CG LEU A 18 -5.701 6.765 13.005 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.274 6.448 13.465 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.399 7.654 14.055 1.00 0.00 C ATOM 0 H LEU A 18 -7.292 5.784 10.181 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.663 8.236 11.817 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.051 6.904 10.943 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.167 8.452 11.756 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.268 5.840 12.898 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.307 5.939 14.429 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.790 5.804 12.731 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.709 7.375 13.563 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.428 7.133 15.012 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.847 8.587 14.166 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.416 7.871 13.730 1.00 0.00 H new ATOM 295 N GLU A 19 -7.153 9.734 9.865 1.00 0.00 N ATOM 296 CA GLU A 19 -7.134 10.576 8.677 1.00 0.00 C ATOM 297 C GLU A 19 -6.042 10.115 7.728 1.00 0.00 C ATOM 298 O GLU A 19 -4.912 9.851 8.140 1.00 0.00 O ATOM 299 CB GLU A 19 -6.892 12.034 9.070 1.00 0.00 C ATOM 300 CG GLU A 19 -8.052 12.546 9.939 1.00 0.00 C ATOM 301 CD GLU A 19 -7.847 12.142 11.398 1.00 0.00 C ATOM 302 OE1 GLU A 19 -6.899 11.424 11.669 1.00 0.00 O ATOM 303 OE2 GLU A 19 -8.644 12.555 12.224 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.271 10.243 10.741 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.099 10.496 8.177 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.953 12.121 9.616 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.798 12.649 8.175 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.120 13.631 9.862 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.995 12.141 9.572 1.00 0.00 H new ATOM 310 N LEU A 20 -6.396 10.003 6.460 1.00 0.00 N ATOM 311 CA LEU A 20 -5.446 9.546 5.460 1.00 0.00 C ATOM 312 C LEU A 20 -4.111 10.283 5.605 1.00 0.00 C ATOM 313 O LEU A 20 -4.086 11.464 5.952 1.00 0.00 O ATOM 314 CB LEU A 20 -6.009 9.767 4.048 1.00 0.00 C ATOM 315 CG LEU A 20 -7.012 8.661 3.711 1.00 0.00 C ATOM 316 CD1 LEU A 20 -8.193 8.728 4.681 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.513 8.849 2.278 1.00 0.00 C ATOM 0 H LEU A 20 -7.325 10.220 6.100 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.277 8.480 5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.494 10.741 3.988 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.198 9.770 3.320 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.527 7.689 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.907 7.940 4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.834 8.593 5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.681 9.699 4.594 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.227 8.062 2.036 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.999 9.821 2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.670 8.798 1.588 1.00 0.00 H new ATOM 329 N PRO A 21 -3.012 9.618 5.338 1.00 0.00 N ATOM 330 CA PRO A 21 -1.657 10.236 5.436 1.00 0.00 C ATOM 331 C PRO A 21 -1.400 11.224 4.304 1.00 0.00 C ATOM 332 O PRO A 21 -1.972 11.108 3.219 1.00 0.00 O ATOM 333 CB PRO A 21 -0.705 9.034 5.346 1.00 0.00 C ATOM 334 CG PRO A 21 -1.456 8.005 4.563 1.00 0.00 C ATOM 335 CD PRO A 21 -2.931 8.207 4.908 1.00 0.00 C ATOM 0 HA PRO A 21 -1.531 10.815 6.351 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.227 9.305 4.850 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.443 8.663 6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.285 8.127 3.493 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.128 6.999 4.825 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.571 8.016 4.047 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.251 7.530 5.700 1.00 0.00 H new ATOM 343 N VAL A 22 -0.525 12.190 4.567 1.00 0.00 N ATOM 344 CA VAL A 22 -0.171 13.196 3.567 1.00 0.00 C ATOM 345 C VAL A 22 1.349 13.295 3.428 1.00 0.00 C ATOM 346 O VAL A 22 2.073 13.389 4.418 1.00 0.00 O ATOM 347 CB VAL A 22 -0.746 14.564 3.965 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.201 15.654 3.033 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.275 14.526 3.871 1.00 0.00 C ATOM 0 H VAL A 22 -0.048 12.299 5.462 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.595 12.896 2.609 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.450 14.790 4.989 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.614 16.620 3.323 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.886 15.687 3.108 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.487 15.430 2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.681 15.497 4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.571 14.293 2.848 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.662 13.761 4.544 1.00 0.00 H new ATOM 359 N TYR A 23 1.816 13.274 2.183 1.00 0.00 N ATOM 360 CA TYR A 23 3.237 13.366 1.880 1.00 0.00 C ATOM 361 C TYR A 23 3.574 14.729 1.293 1.00 0.00 C ATOM 362 O TYR A 23 2.739 15.371 0.655 1.00 0.00 O ATOM 363 CB TYR A 23 3.625 12.279 0.901 1.00 0.00 C ATOM 364 CG TYR A 23 3.538 10.939 1.589 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.296 10.406 1.940 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.704 10.232 1.872 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.225 9.164 2.577 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.641 8.989 2.507 1.00 0.00 C ATOM 369 CZ TYR A 23 3.398 8.449 2.859 1.00 0.00 C ATOM 370 OH TYR A 23 3.324 7.218 3.487 1.00 0.00 O ATOM 0 H TYR A 23 1.220 13.193 1.359 1.00 0.00 H new ATOM 0 HA TYR A 23 3.797 13.238 2.806 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.964 12.300 0.035 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.637 12.448 0.534 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.391 10.953 1.719 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.663 10.647 1.599 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.265 8.754 2.853 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.549 8.446 2.726 1.00 0.00 H new ATOM 0 HH TYR A 23 3.942 7.201 4.247 1.00 0.00 H new ATOM 380 N ALA A 24 4.819 15.147 1.492 1.00 0.00 N ATOM 381 CA ALA A 24 5.297 16.428 0.961 1.00 0.00 C ATOM 382 C ALA A 24 6.398 16.175 -0.058 1.00 0.00 C ATOM 383 O ALA A 24 7.190 15.245 0.092 1.00 0.00 O ATOM 384 CB ALA A 24 5.838 17.312 2.091 1.00 0.00 C ATOM 0 H ALA A 24 5.519 14.621 2.016 1.00 0.00 H new ATOM 0 HA ALA A 24 4.463 16.943 0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.188 18.258 1.677 1.00 0.00 H new ATOM 0 HB2 ALA A 24 5.045 17.503 2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.666 16.804 2.586 1.00 0.00 H new ATOM 390 N ASN A 25 6.439 17.002 -1.103 1.00 0.00 N ATOM 391 CA ASN A 25 7.443 16.856 -2.157 1.00 0.00 C ATOM 392 C ASN A 25 8.227 18.149 -2.358 1.00 0.00 C ATOM 393 O ASN A 25 7.649 19.200 -2.637 1.00 0.00 O ATOM 394 CB ASN A 25 6.754 16.488 -3.473 1.00 0.00 C ATOM 395 CG ASN A 25 6.025 15.157 -3.326 1.00 0.00 C ATOM 396 OD1 ASN A 25 6.623 14.164 -2.917 1.00 0.00 O ATOM 397 ND2 ASN A 25 4.759 15.078 -3.637 1.00 0.00 N ATOM 0 H ASN A 25 5.791 17.777 -1.242 1.00 0.00 H new ATOM 0 HA ASN A 25 8.135 16.070 -1.855 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.048 17.269 -3.754 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.491 16.422 -4.273 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.265 14.191 -3.541 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.265 15.903 -3.976 1.00 0.00 H new ATOM 404 N GLU A 26 9.549 18.056 -2.236 1.00 0.00 N ATOM 405 CA GLU A 26 10.415 19.224 -2.439 1.00 0.00 C ATOM 406 C GLU A 26 11.592 18.839 -3.325 1.00 0.00 C ATOM 407 O GLU A 26 12.256 17.831 -3.083 1.00 0.00 O ATOM 408 CB GLU A 26 10.924 19.752 -1.102 1.00 0.00 C ATOM 409 CG GLU A 26 9.728 20.063 -0.201 1.00 0.00 C ATOM 410 CD GLU A 26 10.213 20.617 1.134 1.00 0.00 C ATOM 411 OE1 GLU A 26 11.411 20.786 1.279 1.00 0.00 O ATOM 412 OE2 GLU A 26 9.378 20.867 1.985 1.00 0.00 O1- ATOM 0 H GLU A 26 10.044 17.196 -2.000 1.00 0.00 H new ATOM 0 HA GLU A 26 9.836 20.010 -2.924 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.571 19.014 -0.628 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.523 20.650 -1.255 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.073 20.786 -0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.140 19.160 -0.038 1.00 0.00 H new ATOM 419 N ARG A 27 11.849 19.642 -4.359 1.00 0.00 N ATOM 420 CA ARG A 27 12.948 19.364 -5.281 1.00 0.00 C ATOM 421 C ARG A 27 13.802 20.603 -5.470 1.00 0.00 C ATOM 422 O ARG A 27 13.318 21.638 -5.928 1.00 0.00 O ATOM 423 CB ARG A 27 12.390 18.937 -6.641 1.00 0.00 C ATOM 424 CG ARG A 27 13.537 18.489 -7.552 1.00 0.00 C ATOM 425 CD ARG A 27 12.995 18.191 -8.949 1.00 0.00 C ATOM 426 NE ARG A 27 12.501 19.420 -9.566 1.00 0.00 N ATOM 427 CZ ARG A 27 13.316 20.239 -10.226 1.00 0.00 C ATOM 428 NH1 ARG A 27 14.585 19.953 -10.333 1.00 0.00 N ATOM 429 NH2 ARG A 27 12.845 21.330 -10.765 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.315 20.483 -4.577 1.00 0.00 H new ATOM 0 HA ARG A 27 13.557 18.563 -4.861 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.676 18.124 -6.513 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.851 19.766 -7.100 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.298 19.267 -7.605 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.017 17.601 -7.140 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.780 17.754 -9.567 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.192 17.457 -8.887 1.00 0.00 H new ATOM 0 HE ARG A 27 11.511 19.655 -9.489 1.00 0.00 H new ATOM 0 HH11 ARG A 27 14.953 19.101 -9.910 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.209 20.582 -10.839 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.854 21.554 -10.680 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.468 21.959 -11.271 1.00 0.00 H new ATOM 534 N ARG A 35 18.348 17.150 -5.279 1.00 0.00 N ATOM 535 CA ARG A 35 18.014 16.663 -3.943 1.00 0.00 C ATOM 536 C ARG A 35 16.509 16.608 -3.780 1.00 0.00 C ATOM 537 O ARG A 35 15.814 17.586 -4.065 1.00 0.00 O ATOM 538 CB ARG A 35 18.611 17.585 -2.884 1.00 0.00 C ATOM 539 CG ARG A 35 20.133 17.585 -3.025 1.00 0.00 C ATOM 540 CD ARG A 35 20.742 18.518 -1.979 1.00 0.00 C ATOM 541 NE ARG A 35 20.395 19.903 -2.272 1.00 0.00 N ATOM 542 CZ ARG A 35 20.823 20.896 -1.500 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.570 20.638 -0.461 1.00 0.00 N ATOM 544 NH2 ARG A 35 20.497 22.129 -1.780 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.429 15.663 -3.818 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.222 18.596 -3.003 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.325 17.248 -1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.521 16.574 -2.896 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.416 17.910 -4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.381 18.248 -0.987 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.826 18.403 -1.966 1.00 0.00 H new ATOM 0 HE ARG A 35 19.814 20.113 -3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.825 19.675 -0.242 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.899 21.400 0.132 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.913 22.330 -2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.826 22.891 -1.187 1.00 0.00 H new ATOM 558 N PHE A 36 15.991 15.468 -3.310 1.00 0.00 N ATOM 559 CA PHE A 36 14.549 15.337 -3.115 1.00 0.00 C ATOM 560 C PHE A 36 14.211 15.187 -1.649 1.00 0.00 C ATOM 561 O PHE A 36 14.400 14.128 -1.070 1.00 0.00 O ATOM 562 CB PHE A 36 14.056 14.093 -3.840 1.00 0.00 C ATOM 563 CG PHE A 36 14.418 14.197 -5.290 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.595 14.914 -6.144 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.570 13.580 -5.772 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.911 15.014 -7.500 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.897 13.677 -7.121 1.00 0.00 C ATOM 568 CZ PHE A 36 15.066 14.391 -7.996 1.00 0.00 C ATOM 0 H PHE A 36 16.536 14.642 -3.063 1.00 0.00 H new ATOM 0 HA PHE A 36 14.071 16.235 -3.506 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.504 13.200 -3.403 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.976 13.995 -3.728 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.708 15.396 -5.760 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.209 13.027 -5.099 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.268 15.570 -8.166 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.792 13.202 -7.495 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.313 14.461 -9.045 1.00 0.00 H new ATOM 578 N ARG A 37 13.713 16.256 -1.043 1.00 0.00 N ATOM 579 CA ARG A 37 13.359 16.217 0.377 1.00 0.00 C ATOM 580 C ARG A 37 11.850 16.082 0.527 1.00 0.00 C ATOM 581 O ARG A 37 11.102 17.033 0.308 1.00 0.00 O ATOM 582 CB ARG A 37 13.826 17.505 1.073 1.00 0.00 C ATOM 583 CG ARG A 37 15.355 17.529 1.161 1.00 0.00 C ATOM 584 CD ARG A 37 15.815 18.837 1.813 1.00 0.00 C ATOM 585 NE ARG A 37 17.272 18.876 1.887 1.00 0.00 N ATOM 586 CZ ARG A 37 17.909 19.950 2.341 1.00 0.00 C ATOM 587 NH1 ARG A 37 17.233 20.994 2.734 1.00 0.00 N ATOM 588 NH2 ARG A 37 19.214 19.961 2.394 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.545 17.152 -1.501 1.00 0.00 H new ATOM 0 HA ARG A 37 13.851 15.361 0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.472 18.375 0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.395 17.565 2.072 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.709 16.678 1.743 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.788 17.436 0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 37 15.450 19.687 1.237 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.390 18.923 2.813 1.00 0.00 H new ATOM 0 HE ARG A 37 17.811 18.064 1.585 1.00 0.00 H new ATOM 0 HH11 ARG A 37 16.214 20.987 2.693 1.00 0.00 H new ATOM 0 HH12 ARG A 37 17.724 21.818 3.082 1.00 0.00 H new ATOM 0 HH21 ARG A 37 19.744 19.145 2.087 1.00 0.00 H new ATOM 0 HH22 ARG A 37 19.703 20.785 2.742 1.00 0.00 H new ATOM 602 N CYS A 38 11.403 14.889 0.892 1.00 0.00 N ATOM 603 CA CYS A 38 9.975 14.632 1.063 1.00 0.00 C ATOM 604 C CYS A 38 9.660 14.339 2.516 1.00 0.00 C ATOM 605 O CYS A 38 10.347 13.550 3.166 1.00 0.00 O ATOM 606 CB CYS A 38 9.548 13.445 0.205 1.00 0.00 C ATOM 607 SG CYS A 38 9.929 13.791 -1.531 1.00 0.00 S ATOM 0 H CYS A 38 12.003 14.085 1.075 1.00 0.00 H new ATOM 0 HA CYS A 38 9.428 15.521 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 38 10.066 12.542 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.480 13.261 0.325 1.00 0.00 H new ATOM 0 HG CYS A 38 8.823 13.955 -2.194 1.00 0.00 H new ATOM 613 N ASN A 39 8.617 14.986 3.023 1.00 0.00 N ATOM 614 CA ASN A 39 8.201 14.794 4.415 1.00 0.00 C ATOM 615 C ASN A 39 6.865 14.072 4.471 1.00 0.00 C ATOM 616 O ASN A 39 6.083 14.124 3.524 1.00 0.00 O ATOM 617 CB ASN A 39 8.080 16.143 5.125 1.00 0.00 C ATOM 618 CG ASN A 39 9.456 16.780 5.256 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.471 16.093 5.141 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.551 18.059 5.490 1.00 0.00 N ATOM 0 H ASN A 39 8.044 15.646 2.497 1.00 0.00 H new ATOM 0 HA ASN A 39 8.957 14.191 4.918 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.416 16.801 4.565 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.636 16.007 6.111 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.469 18.494 5.579 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.707 18.624 5.585 1.00 0.00 H new ATOM 627 N VAL A 40 6.604 13.395 5.588 1.00 0.00 N ATOM 628 CA VAL A 40 5.348 12.661 5.760 1.00 0.00 C ATOM 629 C VAL A 40 4.605 13.184 6.975 1.00 0.00 C ATOM 630 O VAL A 40 5.105 13.124 8.094 1.00 0.00 O ATOM 631 CB VAL A 40 5.640 11.162 5.941 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.701 10.959 7.033 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.353 10.430 6.343 1.00 0.00 C ATOM 0 H VAL A 40 7.240 13.338 6.384 1.00 0.00 H new ATOM 0 HA VAL A 40 4.731 12.804 4.873 1.00 0.00 H new ATOM 0 HB VAL A 40 6.012 10.759 4.999 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.900 9.894 7.153 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.620 11.470 6.747 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.336 11.368 7.975 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.563 9.368 6.470 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.978 10.841 7.281 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.602 10.560 5.564 1.00 0.00 H new ATOM 643 N THR A 41 3.397 13.685 6.744 1.00 0.00 N ATOM 644 CA THR A 41 2.571 14.217 7.832 1.00 0.00 C ATOM 645 C THR A 41 1.570 13.174 8.306 1.00 0.00 C ATOM 646 O THR A 41 0.794 12.640 7.514 1.00 0.00 O ATOM 647 CB THR A 41 1.820 15.462 7.359 1.00 0.00 C ATOM 648 OG1 THR A 41 2.755 16.474 7.023 1.00 0.00 O ATOM 649 CG2 THR A 41 0.899 15.961 8.474 1.00 0.00 C ATOM 0 H THR A 41 2.966 13.736 5.821 1.00 0.00 H new ATOM 0 HA THR A 41 3.228 14.480 8.662 1.00 0.00 H new ATOM 0 HB THR A 41 1.220 15.215 6.483 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.277 17.273 6.718 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.365 16.848 8.135 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.182 15.181 8.730 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.494 16.209 9.353 1.00 0.00 H new ATOM 657 N PHE A 42 1.592 12.884 9.607 1.00 0.00 N ATOM 658 CA PHE A 42 0.676 11.895 10.173 1.00 0.00 C ATOM 659 C PHE A 42 0.279 12.298 11.594 1.00 0.00 C ATOM 660 O PHE A 42 1.124 12.715 12.388 1.00 0.00 O ATOM 661 CB PHE A 42 1.354 10.509 10.191 1.00 0.00 C ATOM 662 CG PHE A 42 0.305 9.421 10.096 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.486 9.346 8.955 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.120 8.505 11.139 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.469 8.362 8.841 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.862 7.513 11.025 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.656 7.444 9.877 1.00 0.00 C ATOM 0 H PHE A 42 2.226 13.314 10.281 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.222 11.849 9.557 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.053 10.426 9.359 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.933 10.389 11.107 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.339 10.053 8.152 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.732 8.563 12.027 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.083 8.310 7.954 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.006 6.801 11.824 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.415 6.680 9.791 1.00 0.00 H new ATOM 677 N CYS A 43 -1.002 12.163 11.911 1.00 0.00 N ATOM 678 CA CYS A 43 -1.493 12.510 13.240 1.00 0.00 C ATOM 679 C CYS A 43 -0.953 13.868 13.680 1.00 0.00 C ATOM 680 O CYS A 43 -0.719 14.098 14.867 1.00 0.00 O ATOM 681 CB CYS A 43 -1.075 11.435 14.246 1.00 0.00 C ATOM 682 SG CYS A 43 -1.842 11.778 15.847 1.00 0.00 S ATOM 0 H CYS A 43 -1.717 11.818 11.271 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.581 12.567 13.201 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.377 10.450 13.889 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.010 11.418 14.347 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.587 13.004 16.197 1.00 0.00 H new ATOM 688 N GLY A 44 -0.764 14.761 12.717 1.00 0.00 N ATOM 689 CA GLY A 44 -0.258 16.096 13.016 1.00 0.00 C ATOM 690 C GLY A 44 1.228 16.062 13.342 1.00 0.00 C ATOM 691 O GLY A 44 1.713 16.848 14.157 1.00 0.00 O ATOM 0 H GLY A 44 -0.951 14.588 11.729 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.431 16.752 12.163 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.808 16.516 13.858 1.00 0.00 H new ATOM 695 N GLN A 45 1.952 15.146 12.708 1.00 0.00 N ATOM 696 CA GLN A 45 3.391 15.013 12.939 1.00 0.00 C ATOM 697 C GLN A 45 4.120 14.824 11.618 1.00 0.00 C ATOM 698 O GLN A 45 3.818 13.904 10.857 1.00 0.00 O ATOM 699 CB GLN A 45 3.662 13.819 13.850 1.00 0.00 C ATOM 700 CG GLN A 45 2.940 14.017 15.184 1.00 0.00 C ATOM 701 CD GLN A 45 3.496 15.241 15.903 1.00 0.00 C ATOM 702 OE1 GLN A 45 4.710 15.367 16.064 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.678 16.155 16.346 1.00 0.00 N ATOM 0 H GLN A 45 1.570 14.485 12.032 1.00 0.00 H new ATOM 0 HA GLN A 45 3.755 15.922 13.418 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.321 12.900 13.373 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.734 13.712 14.017 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.871 14.140 15.013 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.063 13.132 15.808 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.673 16.048 16.211 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.044 16.977 16.827 1.00 0.00 H new ATOM 712 N THR A 46 5.084 15.704 11.346 1.00 0.00 N ATOM 713 CA THR A 46 5.853 15.632 10.104 1.00 0.00 C ATOM 714 C THR A 46 7.261 15.112 10.360 1.00 0.00 C ATOM 715 O THR A 46 8.097 15.807 10.938 1.00 0.00 O ATOM 716 CB THR A 46 5.938 17.020 9.466 1.00 0.00 C ATOM 717 OG1 THR A 46 6.835 17.828 10.215 1.00 0.00 O ATOM 718 CG2 THR A 46 4.554 17.667 9.455 1.00 0.00 C ATOM 0 H THR A 46 5.350 16.470 11.965 1.00 0.00 H new ATOM 0 HA THR A 46 5.343 14.943 9.431 1.00 0.00 H new ATOM 0 HB THR A 46 6.299 16.927 8.442 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.191 17.311 10.968 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.618 18.655 9.000 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.867 17.047 8.880 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.188 17.761 10.477 1.00 0.00 H new ATOM 726 N PHE A 47 7.516 13.882 9.920 1.00 0.00 N ATOM 727 CA PHE A 47 8.830 13.266 10.096 1.00 0.00 C ATOM 728 C PHE A 47 9.680 13.489 8.854 1.00 0.00 C ATOM 729 O PHE A 47 9.175 13.440 7.729 1.00 0.00 O ATOM 730 CB PHE A 47 8.681 11.769 10.354 1.00 0.00 C ATOM 731 CG PHE A 47 8.139 11.557 11.746 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.771 11.688 11.976 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.999 11.218 12.799 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.254 11.482 13.260 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.484 11.016 14.084 1.00 0.00 C ATOM 736 CZ PHE A 47 7.110 11.145 14.315 1.00 0.00 C ATOM 0 H PHE A 47 6.834 13.294 9.441 1.00 0.00 H new ATOM 0 HA PHE A 47 9.319 13.727 10.954 1.00 0.00 H new ATOM 0 HB2 PHE A 47 8.010 11.326 9.618 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.645 11.272 10.246 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.109 11.949 11.163 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.059 11.113 12.619 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.193 11.583 13.437 1.00 0.00 H new ATOM 0 HE2 PHE A 47 9.147 10.761 14.898 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.711 10.985 15.306 1.00 0.00 H new ATOM 746 N GLN A 48 10.971 13.738 9.058 1.00 0.00 N ATOM 747 CA GLN A 48 11.886 13.972 7.941 1.00 0.00 C ATOM 748 C GLN A 48 13.281 13.460 8.280 1.00 0.00 C ATOM 749 O GLN A 48 13.713 13.518 9.431 1.00 0.00 O ATOM 750 CB GLN A 48 11.952 15.469 7.631 1.00 0.00 C ATOM 751 CG GLN A 48 12.845 15.695 6.409 1.00 0.00 C ATOM 752 CD GLN A 48 12.746 17.146 5.951 1.00 0.00 C ATOM 753 OE1 GLN A 48 12.011 17.936 6.544 1.00 0.00 O ATOM 754 NE2 GLN A 48 13.445 17.546 4.926 1.00 0.00 N ATOM 0 H GLN A 48 11.406 13.783 9.979 1.00 0.00 H new ATOM 0 HA GLN A 48 11.515 13.435 7.068 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.951 15.857 7.441 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.347 16.013 8.489 1.00 0.00 H new ATOM 0 HG2 GLN A 48 13.879 15.452 6.654 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.544 15.029 5.601 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.053 16.890 4.436 1.00 0.00 H new ATOM 0 HE22 GLN A 48 13.384 18.515 4.614 1.00 0.00 H new ATOM 763 N SER A 49 13.982 12.957 7.266 1.00 0.00 N ATOM 764 CA SER A 49 15.331 12.436 7.464 1.00 0.00 C ATOM 765 C SER A 49 16.350 13.567 7.396 1.00 0.00 C ATOM 766 O SER A 49 16.055 14.653 6.898 1.00 0.00 O ATOM 767 CB SER A 49 15.653 11.393 6.393 1.00 0.00 C ATOM 768 OG SER A 49 16.163 12.047 5.239 1.00 0.00 O ATOM 0 H SER A 49 13.641 12.900 6.306 1.00 0.00 H new ATOM 0 HA SER A 49 15.381 11.970 8.448 1.00 0.00 H new ATOM 0 HB2 SER A 49 16.383 10.678 6.773 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.757 10.828 6.138 1.00 0.00 H new ATOM 0 HG SER A 49 15.828 11.599 4.434 1.00 0.00 H new ATOM 774 N SER A 50 17.556 13.305 7.894 1.00 0.00 N ATOM 775 CA SER A 50 18.619 14.309 7.881 1.00 0.00 C ATOM 776 C SER A 50 19.448 14.194 6.606 1.00 0.00 C ATOM 777 O SER A 50 20.369 14.980 6.380 1.00 0.00 O ATOM 778 CB SER A 50 19.526 14.125 9.095 1.00 0.00 C ATOM 779 OG SER A 50 20.237 12.900 8.969 1.00 0.00 O ATOM 0 H SER A 50 17.822 12.412 8.309 1.00 0.00 H new ATOM 0 HA SER A 50 18.159 15.297 7.917 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.225 14.958 9.171 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.933 14.122 10.009 1.00 0.00 H new ATOM 0 HG SER A 50 20.822 12.780 9.746 1.00 0.00 H new ATOM 785 N GLU A 51 19.117 13.205 5.772 1.00 0.00 N ATOM 786 CA GLU A 51 19.833 12.984 4.515 1.00 0.00 C ATOM 787 C GLU A 51 18.883 13.146 3.336 1.00 0.00 C ATOM 788 O GLU A 51 17.672 12.966 3.463 1.00 0.00 O ATOM 789 CB GLU A 51 20.437 11.580 4.496 1.00 0.00 C ATOM 790 CG GLU A 51 21.541 11.489 5.551 1.00 0.00 C ATOM 791 CD GLU A 51 22.085 10.067 5.614 1.00 0.00 C ATOM 792 OE1 GLU A 51 21.607 9.239 4.854 1.00 0.00 O ATOM 793 OE2 GLU A 51 22.968 9.825 6.417 1.00 0.00 O1- ATOM 0 H GLU A 51 18.358 12.546 5.945 1.00 0.00 H new ATOM 0 HA GLU A 51 20.633 13.720 4.435 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.665 10.837 4.696 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.843 11.360 3.509 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.345 12.184 5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.149 11.781 6.525 1.00 0.00 H new ATOM 800 N PHE A 52 19.453 13.495 2.187 1.00 0.00 N ATOM 801 CA PHE A 52 18.680 13.703 0.966 1.00 0.00 C ATOM 802 C PHE A 52 18.847 12.521 0.045 1.00 0.00 C ATOM 803 O PHE A 52 19.951 12.025 -0.176 1.00 0.00 O ATOM 804 CB PHE A 52 19.122 14.992 0.241 1.00 0.00 C ATOM 805 CG PHE A 52 20.573 15.255 0.541 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.926 15.611 1.829 1.00 0.00 C ATOM 807 CD2 PHE A 52 21.539 15.152 -0.459 1.00 0.00 C ATOM 808 CE1 PHE A 52 22.267 15.867 2.148 1.00 0.00 C ATOM 809 CE2 PHE A 52 22.883 15.408 -0.157 1.00 0.00 C ATOM 810 CZ PHE A 52 23.250 15.768 1.150 1.00 0.00 C ATOM 0 H PHE A 52 20.456 13.641 2.075 1.00 0.00 H new ATOM 0 HA PHE A 52 17.631 13.806 1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 52 18.973 14.888 -0.834 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.512 15.834 0.567 1.00 0.00 H new ATOM 0 HD1 PHE A 52 20.166 15.692 2.592 1.00 0.00 H new ATOM 0 HD2 PHE A 52 21.252 14.876 -1.463 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.543 16.139 3.156 1.00 0.00 H new ATOM 0 HE2 PHE A 52 23.635 15.329 -0.928 1.00 0.00 H new ATOM 0 HZ PHE A 52 24.285 15.968 1.387 1.00 0.00 H new ATOM 820 N PHE A 53 17.728 12.083 -0.478 1.00 0.00 N ATOM 821 CA PHE A 53 17.713 10.934 -1.396 1.00 0.00 C ATOM 822 C PHE A 53 17.930 11.389 -2.850 1.00 0.00 C ATOM 823 O PHE A 53 17.508 12.483 -3.229 1.00 0.00 O ATOM 824 CB PHE A 53 16.389 10.161 -1.286 1.00 0.00 C ATOM 825 CG PHE A 53 15.863 10.285 0.110 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.120 11.405 0.473 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.118 9.285 1.041 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.623 11.527 1.768 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.629 9.408 2.335 1.00 0.00 C ATOM 830 CZ PHE A 53 14.882 10.527 2.704 1.00 0.00 C ATOM 0 H PHE A 53 16.812 12.492 -0.295 1.00 0.00 H new ATOM 0 HA PHE A 53 18.531 10.273 -1.109 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.663 10.555 -1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.544 9.112 -1.537 1.00 0.00 H new ATOM 0 HD1 PHE A 53 14.928 12.182 -0.252 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.694 8.416 0.759 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.040 12.392 2.046 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.828 8.633 3.060 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.505 10.618 3.712 1.00 0.00 H new ATOM 840 N PRO A 54 18.571 10.574 -3.665 1.00 0.00 N ATOM 841 CA PRO A 54 18.833 10.905 -5.098 1.00 0.00 C ATOM 842 C PRO A 54 17.587 10.747 -5.969 1.00 0.00 C ATOM 843 O PRO A 54 17.608 11.056 -7.159 1.00 0.00 O ATOM 844 CB PRO A 54 19.927 9.907 -5.505 1.00 0.00 C ATOM 845 CG PRO A 54 19.709 8.716 -4.625 1.00 0.00 C ATOM 846 CD PRO A 54 19.118 9.246 -3.313 1.00 0.00 C ATOM 0 HA PRO A 54 19.130 11.945 -5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.846 9.640 -6.559 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.921 10.329 -5.359 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.031 8.004 -5.096 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.647 8.191 -4.444 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.340 8.584 -2.932 1.00 0.00 H new ATOM 0 HD3 PRO A 54 19.879 9.323 -2.537 1.00 0.00 H new ATOM 854 N THR A 55 16.506 10.245 -5.374 1.00 0.00 N ATOM 855 CA THR A 55 15.259 10.033 -6.115 1.00 0.00 C ATOM 856 C THR A 55 14.055 10.504 -5.309 1.00 0.00 C ATOM 857 O THR A 55 14.108 10.591 -4.082 1.00 0.00 O ATOM 858 CB THR A 55 15.105 8.540 -6.453 1.00 0.00 C ATOM 859 OG1 THR A 55 16.387 7.959 -6.638 1.00 0.00 O ATOM 860 CG2 THR A 55 14.278 8.368 -7.728 1.00 0.00 C ATOM 0 H THR A 55 16.466 9.979 -4.390 1.00 0.00 H new ATOM 0 HA THR A 55 15.304 10.616 -7.035 1.00 0.00 H new ATOM 0 HB THR A 55 14.593 8.043 -5.629 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.287 7.008 -6.852 1.00 0.00 H new ATOM 0 HG21 THR A 55 14.177 7.307 -7.956 1.00 0.00 H new ATOM 0 HG22 THR A 55 13.290 8.804 -7.582 1.00 0.00 H new ATOM 0 HG23 THR A 55 14.777 8.871 -8.556 1.00 0.00 H new ATOM 868 N LEU A 56 12.978 10.830 -6.017 1.00 0.00 N ATOM 869 CA LEU A 56 11.777 11.315 -5.357 1.00 0.00 C ATOM 870 C LEU A 56 11.123 10.207 -4.529 1.00 0.00 C ATOM 871 O LEU A 56 11.011 10.317 -3.305 1.00 0.00 O ATOM 872 CB LEU A 56 10.781 11.843 -6.404 1.00 0.00 C ATOM 873 CG LEU A 56 10.236 13.204 -5.968 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.415 13.793 -7.093 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.355 13.035 -4.723 1.00 0.00 C ATOM 0 H LEU A 56 12.914 10.768 -7.033 1.00 0.00 H new ATOM 0 HA LEU A 56 12.059 12.125 -4.684 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.272 11.932 -7.373 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.961 11.136 -6.527 1.00 0.00 H new ATOM 0 HG LEU A 56 11.066 13.870 -5.731 1.00 0.00 H new ATOM 0 HD11 LEU A 56 9.024 14.764 -6.788 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.043 13.916 -7.976 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.586 13.125 -7.327 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.969 14.007 -4.416 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.523 12.370 -4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 56 9.947 12.608 -3.914 1.00 0.00 H new ATOM 887 N LYS A 57 10.659 9.157 -5.199 1.00 0.00 N ATOM 888 CA LYS A 57 9.979 8.070 -4.511 1.00 0.00 C ATOM 889 C LYS A 57 10.837 7.519 -3.386 1.00 0.00 C ATOM 890 O LYS A 57 10.320 7.150 -2.332 1.00 0.00 O ATOM 891 CB LYS A 57 9.684 6.946 -5.510 1.00 0.00 C ATOM 892 CG LYS A 57 8.623 7.396 -6.519 1.00 0.00 C ATOM 893 CD LYS A 57 8.329 6.251 -7.495 1.00 0.00 C ATOM 894 CE LYS A 57 7.227 6.678 -8.471 1.00 0.00 C ATOM 895 NZ LYS A 57 7.691 7.856 -9.255 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.741 9.038 -6.209 1.00 0.00 H new ATOM 0 HA LYS A 57 9.052 8.456 -4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.598 6.667 -6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.337 6.060 -4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.711 7.688 -5.998 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.973 8.272 -7.064 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.233 5.987 -8.044 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.018 5.362 -6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.981 5.855 -9.142 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.318 6.926 -7.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.091 7.972 -10.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.630 8.711 -8.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.677 7.709 -9.551 1.00 0.00 H new ATOM 909 N SER A 58 12.141 7.477 -3.603 1.00 0.00 N ATOM 910 CA SER A 58 13.042 6.972 -2.581 1.00 0.00 C ATOM 911 C SER A 58 12.854 7.751 -1.284 1.00 0.00 C ATOM 912 O SER A 58 13.005 7.201 -0.193 1.00 0.00 O ATOM 913 CB SER A 58 14.488 7.098 -3.057 1.00 0.00 C ATOM 914 OG SER A 58 14.772 8.463 -3.337 1.00 0.00 O ATOM 0 H SER A 58 12.594 7.782 -4.464 1.00 0.00 H new ATOM 0 HA SER A 58 12.815 5.922 -2.398 1.00 0.00 H new ATOM 0 HB2 SER A 58 15.169 6.722 -2.293 1.00 0.00 H new ATOM 0 HB3 SER A 58 14.644 6.492 -3.949 1.00 0.00 H new ATOM 0 HG SER A 58 13.932 8.956 -3.446 1.00 0.00 H new ATOM 920 N ALA A 59 12.529 9.035 -1.404 1.00 0.00 N ATOM 921 CA ALA A 59 12.326 9.873 -0.229 1.00 0.00 C ATOM 922 C ALA A 59 11.029 9.509 0.489 1.00 0.00 C ATOM 923 O ALA A 59 10.983 9.445 1.719 1.00 0.00 O ATOM 924 CB ALA A 59 12.279 11.337 -0.651 1.00 0.00 C ATOM 0 H ALA A 59 12.402 9.514 -2.296 1.00 0.00 H new ATOM 0 HA ALA A 59 13.156 9.708 0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.127 11.964 0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.219 11.607 -1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.457 11.488 -1.351 1.00 0.00 H new ATOM 930 N GLU A 60 9.975 9.276 -0.287 1.00 0.00 N ATOM 931 CA GLU A 60 8.678 8.925 0.283 1.00 0.00 C ATOM 932 C GLU A 60 8.758 7.587 1.011 1.00 0.00 C ATOM 933 O GLU A 60 8.201 7.427 2.096 1.00 0.00 O ATOM 934 CB GLU A 60 7.632 8.836 -0.828 1.00 0.00 C ATOM 935 CG GLU A 60 7.406 10.225 -1.428 1.00 0.00 C ATOM 936 CD GLU A 60 6.439 10.136 -2.604 1.00 0.00 C ATOM 937 OE1 GLU A 60 5.952 9.048 -2.862 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.202 11.156 -3.230 1.00 0.00 O1- ATOM 0 H GLU A 60 9.992 9.323 -1.306 1.00 0.00 H new ATOM 0 HA GLU A 60 8.392 9.699 0.996 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.965 8.144 -1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.696 8.443 -0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.007 10.897 -0.669 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.356 10.646 -1.759 1.00 0.00 H new ATOM 945 N HIS A 61 9.450 6.627 0.406 1.00 0.00 N ATOM 946 CA HIS A 61 9.586 5.307 1.010 1.00 0.00 C ATOM 947 C HIS A 61 10.402 5.384 2.299 1.00 0.00 C ATOM 948 O HIS A 61 10.019 4.820 3.323 1.00 0.00 O ATOM 949 CB HIS A 61 10.276 4.356 0.031 1.00 0.00 C ATOM 950 CG HIS A 61 9.514 4.337 -1.266 1.00 0.00 C ATOM 951 ND1 HIS A 61 8.134 4.218 -1.313 1.00 0.00 N ATOM 952 CD2 HIS A 61 9.928 4.421 -2.572 1.00 0.00 C ATOM 953 CE1 HIS A 61 7.769 4.235 -2.609 1.00 0.00 C ATOM 954 NE2 HIS A 61 8.824 4.355 -3.417 1.00 0.00 N ATOM 0 H HIS A 61 9.921 6.736 -0.492 1.00 0.00 H new ATOM 0 HA HIS A 61 8.589 4.934 1.245 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.303 4.677 -0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.323 3.352 0.453 1.00 0.00 H new ATOM 0 HD1 HIS A 61 7.509 4.133 -0.512 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.954 4.523 -2.895 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.748 4.161 -2.952 1.00 0.00 H new ATOM 962 N ALA A 62 11.528 6.087 2.238 1.00 0.00 N ATOM 963 CA ALA A 62 12.392 6.234 3.406 1.00 0.00 C ATOM 964 C ALA A 62 11.709 7.074 4.482 1.00 0.00 C ATOM 965 O ALA A 62 11.841 6.800 5.673 1.00 0.00 O ATOM 966 CB ALA A 62 13.711 6.893 3.002 1.00 0.00 C ATOM 0 H ALA A 62 11.863 6.561 1.399 1.00 0.00 H new ATOM 0 HA ALA A 62 12.591 5.242 3.811 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.349 6.998 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.215 6.274 2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.511 7.877 2.578 1.00 0.00 H new ATOM 972 N ALA A 63 10.982 8.100 4.052 1.00 0.00 N ATOM 973 CA ALA A 63 10.286 8.974 4.989 1.00 0.00 C ATOM 974 C ALA A 63 9.263 8.188 5.800 1.00 0.00 C ATOM 975 O ALA A 63 9.178 8.338 7.018 1.00 0.00 O ATOM 976 CB ALA A 63 9.576 10.093 4.224 1.00 0.00 C ATOM 0 H ALA A 63 10.860 8.345 3.069 1.00 0.00 H new ATOM 0 HA ALA A 63 11.021 9.403 5.670 1.00 0.00 H new ATOM 0 HB1 ALA A 63 9.057 10.743 4.929 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.310 10.675 3.666 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.854 9.659 3.532 1.00 0.00 H new ATOM 982 N ALA A 64 8.491 7.347 5.120 1.00 0.00 N ATOM 983 CA ALA A 64 7.478 6.544 5.793 1.00 0.00 C ATOM 984 C ALA A 64 8.124 5.647 6.845 1.00 0.00 C ATOM 985 O ALA A 64 7.556 5.433 7.909 1.00 0.00 O ATOM 986 CB ALA A 64 6.725 5.689 4.776 1.00 0.00 C ATOM 0 H ALA A 64 8.547 7.205 4.112 1.00 0.00 H new ATOM 0 HA ALA A 64 6.775 7.215 6.286 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.971 5.093 5.289 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.241 6.336 4.045 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.426 5.027 4.267 1.00 0.00 H new ATOM 992 N LYS A 65 9.313 5.128 6.546 1.00 0.00 N ATOM 993 CA LYS A 65 10.017 4.268 7.490 1.00 0.00 C ATOM 994 C LYS A 65 10.256 5.006 8.804 1.00 0.00 C ATOM 995 O LYS A 65 9.968 4.476 9.878 1.00 0.00 O ATOM 996 CB LYS A 65 11.365 3.866 6.900 1.00 0.00 C ATOM 997 CG LYS A 65 12.061 2.871 7.830 1.00 0.00 C ATOM 998 CD LYS A 65 13.402 2.450 7.223 1.00 0.00 C ATOM 999 CE LYS A 65 14.079 1.436 8.146 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.391 1.035 7.566 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.804 5.287 5.666 1.00 0.00 H new ATOM 0 HA LYS A 65 9.408 3.384 7.679 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.223 3.420 5.916 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.990 4.748 6.763 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.220 3.323 8.809 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.429 1.996 7.982 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.247 2.014 6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 65 14.043 3.321 7.089 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.224 1.869 9.136 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.442 0.560 8.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 15.852 0.345 8.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 15.240 0.606 6.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.998 1.874 7.468 1.00 0.00 H new ATOM 1014 N ILE A 66 10.799 6.220 8.726 1.00 0.00 N ATOM 1015 CA ILE A 66 11.083 6.984 9.934 1.00 0.00 C ATOM 1016 C ILE A 66 9.807 7.181 10.745 1.00 0.00 C ATOM 1017 O ILE A 66 9.792 6.956 11.956 1.00 0.00 O ATOM 1018 CB ILE A 66 11.658 8.356 9.544 1.00 0.00 C ATOM 1019 CG1 ILE A 66 13.017 8.171 8.868 1.00 0.00 C ATOM 1020 CG2 ILE A 66 11.835 9.216 10.794 1.00 0.00 C ATOM 1021 CD1 ILE A 66 13.462 9.497 8.239 1.00 0.00 C ATOM 0 H ILE A 66 11.047 6.687 7.854 1.00 0.00 H new ATOM 0 HA ILE A 66 11.806 6.438 10.539 1.00 0.00 H new ATOM 0 HB ILE A 66 10.969 8.847 8.857 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.755 7.837 9.597 1.00 0.00 H new ATOM 0 HG13 ILE A 66 12.952 7.397 8.103 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.243 10.187 10.513 1.00 0.00 H new ATOM 0 HG22 ILE A 66 10.869 9.355 11.280 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.520 8.721 11.482 1.00 0.00 H new ATOM 0 HD11 ILE A 66 14.431 9.364 7.757 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.728 9.812 7.497 1.00 0.00 H new ATOM 0 HD13 ILE A 66 13.544 10.258 9.015 1.00 0.00 H new ATOM 1033 N ALA A 67 8.739 7.597 10.076 1.00 0.00 N ATOM 1034 CA ALA A 67 7.464 7.813 10.754 1.00 0.00 C ATOM 1035 C ALA A 67 6.909 6.496 11.278 1.00 0.00 C ATOM 1036 O ALA A 67 6.421 6.417 12.407 1.00 0.00 O ATOM 1037 CB ALA A 67 6.468 8.450 9.791 1.00 0.00 C ATOM 0 H ALA A 67 8.728 7.790 9.075 1.00 0.00 H new ATOM 0 HA ALA A 67 7.627 8.482 11.599 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.518 8.609 10.302 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.858 9.407 9.444 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.314 7.790 8.937 1.00 0.00 H new ATOM 1043 N VAL A 68 6.980 5.461 10.451 1.00 0.00 N ATOM 1044 CA VAL A 68 6.484 4.147 10.829 1.00 0.00 C ATOM 1045 C VAL A 68 7.215 3.647 12.068 1.00 0.00 C ATOM 1046 O VAL A 68 6.605 3.068 12.966 1.00 0.00 O ATOM 1047 CB VAL A 68 6.673 3.156 9.663 1.00 0.00 C ATOM 1048 CG1 VAL A 68 6.569 1.711 10.170 1.00 0.00 C ATOM 1049 CG2 VAL A 68 5.593 3.391 8.600 1.00 0.00 C ATOM 0 H VAL A 68 7.377 5.508 9.513 1.00 0.00 H new ATOM 0 HA VAL A 68 5.421 4.223 11.057 1.00 0.00 H new ATOM 0 HB VAL A 68 7.660 3.316 9.229 1.00 0.00 H new ATOM 0 HG11 VAL A 68 6.704 1.022 9.336 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.341 1.531 10.918 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.587 1.552 10.616 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.732 2.688 7.779 1.00 0.00 H new ATOM 0 HG22 VAL A 68 4.608 3.242 9.043 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.670 4.410 8.222 1.00 0.00 H new ATOM 1059 N ALA A 69 8.519 3.869 12.114 1.00 0.00 N ATOM 1060 CA ALA A 69 9.312 3.431 13.251 1.00 0.00 C ATOM 1061 C ALA A 69 8.897 4.178 14.517 1.00 0.00 C ATOM 1062 O ALA A 69 9.003 3.648 15.624 1.00 0.00 O ATOM 1063 CB ALA A 69 10.794 3.672 12.969 1.00 0.00 C ATOM 0 H ALA A 69 9.047 4.346 11.383 1.00 0.00 H new ATOM 0 HA ALA A 69 9.140 2.366 13.406 1.00 0.00 H new ATOM 0 HB1 ALA A 69 11.385 3.343 13.823 1.00 0.00 H new ATOM 0 HB2 ALA A 69 11.092 3.111 12.083 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.964 4.735 12.799 1.00 0.00 H new ATOM 1069 N SER A 70 8.430 5.411 14.345 1.00 0.00 N ATOM 1070 CA SER A 70 8.004 6.222 15.482 1.00 0.00 C ATOM 1071 C SER A 70 6.785 5.604 16.162 1.00 0.00 C ATOM 1072 O SER A 70 6.692 5.570 17.390 1.00 0.00 O ATOM 1073 CB SER A 70 7.674 7.641 15.018 1.00 0.00 C ATOM 1074 OG SER A 70 8.787 8.171 14.308 1.00 0.00 O ATOM 0 H SER A 70 8.337 5.868 13.438 1.00 0.00 H new ATOM 0 HA SER A 70 8.821 6.258 16.202 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.791 7.632 14.379 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.440 8.272 15.876 1.00 0.00 H new ATOM 0 HG SER A 70 8.820 9.143 14.429 1.00 0.00 H new