USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 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 25 ASN : amide:sc= -0.135 X(o=-0.99,f=-0.85) USER MOD Set 1.2: A 38 CYS SG : rot -116:sc= -0.857 USER MOD Set 2.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 16 HIS : no HE2:sc= -4.38! C(o=-4.4!,f=-5.8!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.273 K(o=-0.27,f=-2.1) USER MOD Single : A 10 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.28) USER MOD Single : A 15 GLN : amide:sc=-0.00409 K(o=-0.0041,f=-1.8!) USER MOD Single : A 17 ASN : amide:sc= -0.581 K(o=-0.58,f=-4.2!) USER MOD Single : A 23 TYR OH : rot 165:sc= -0.0237 USER MOD Single : A 39 ASN : amide:sc= -5.67! C(o=-5.7!,f=-9.5!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -1.52! USER MOD Single : A 43 CYS SG : rot -53:sc= 0.438 USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 46 THR OG1 : rot -1:sc= 1.11 USER MOD Single : A 48 GLN : amide:sc= -4.91! C(o=-4.9!,f=-3.1!) USER MOD Single : A 49 SER OG : rot -148:sc= 0.284 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= -0.0452 (180deg=-0.474) USER MOD Single : A 58 SER OG : rot 160:sc= -0.515 USER MOD Single : A 61 HIS : no HD1:sc= -1.5 K(o=-1.5,f=-3!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 172:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.344 -0.589 0.466 1.00 0.00 N ATOM 50 CA VAL A 4 6.292 -1.245 1.227 1.00 0.00 C ATOM 51 C VAL A 4 5.763 -0.326 2.321 1.00 0.00 C ATOM 52 O VAL A 4 4.687 -0.563 2.874 1.00 0.00 O ATOM 53 CB VAL A 4 6.844 -2.517 1.859 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.180 -3.528 0.761 1.00 0.00 C ATOM 55 CG2 VAL A 4 8.112 -2.192 2.660 1.00 0.00 C ATOM 0 HA VAL A 4 5.473 -1.488 0.550 1.00 0.00 H new ATOM 0 HB VAL A 4 6.095 -2.940 2.528 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.575 -4.438 1.213 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.278 -3.765 0.196 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.927 -3.102 0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.502 -3.105 3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.863 -1.765 1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.873 -1.475 3.445 1.00 0.00 H new ATOM 65 N TYR A 5 6.524 0.717 2.642 1.00 0.00 N ATOM 66 CA TYR A 5 6.123 1.653 3.682 1.00 0.00 C ATOM 67 C TYR A 5 4.810 2.342 3.323 1.00 0.00 C ATOM 68 O TYR A 5 3.933 2.504 4.168 1.00 0.00 O ATOM 69 CB TYR A 5 7.210 2.712 3.871 1.00 0.00 C ATOM 70 CG TYR A 5 8.569 2.053 3.855 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.189 1.753 2.639 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.204 1.746 5.058 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.448 1.141 2.628 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.460 1.135 5.052 1.00 0.00 C ATOM 75 CZ TYR A 5 11.084 0.830 3.836 1.00 0.00 C ATOM 76 OH TYR A 5 12.323 0.225 3.826 1.00 0.00 O ATOM 0 H TYR A 5 7.417 0.933 2.198 1.00 0.00 H new ATOM 0 HA TYR A 5 5.982 1.093 4.606 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.147 3.458 3.078 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.060 3.237 4.815 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.697 1.993 1.708 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.724 1.981 5.996 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.928 0.909 1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 5 10.950 0.898 5.985 1.00 0.00 H new ATOM 0 HH TYR A 5 12.623 0.079 4.747 1.00 0.00 H new ATOM 86 N LYS A 6 4.684 2.746 2.065 1.00 0.00 N ATOM 87 CA LYS A 6 3.475 3.424 1.613 1.00 0.00 C ATOM 88 C LYS A 6 2.255 2.531 1.820 1.00 0.00 C ATOM 89 O LYS A 6 1.187 3.002 2.209 1.00 0.00 O ATOM 90 CB LYS A 6 3.602 3.783 0.131 1.00 0.00 C ATOM 91 CG LYS A 6 2.380 4.596 -0.307 1.00 0.00 C ATOM 92 CD LYS A 6 2.535 5.004 -1.774 1.00 0.00 C ATOM 93 CE LYS A 6 1.324 5.833 -2.204 1.00 0.00 C ATOM 94 NZ LYS A 6 1.474 6.228 -3.634 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.396 2.618 1.346 1.00 0.00 H new ATOM 0 HA LYS A 6 3.349 4.335 2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.513 4.357 -0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.682 2.876 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.472 4.006 -0.177 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.277 5.482 0.319 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.450 5.581 -1.907 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.623 4.117 -2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.409 5.256 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.237 6.721 -1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.651 6.792 -3.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.339 6.793 -3.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.537 5.375 -4.225 1.00 0.00 H new ATOM 108 N GLY A 7 2.421 1.240 1.555 1.00 0.00 N ATOM 109 CA GLY A 7 1.326 0.289 1.718 1.00 0.00 C ATOM 110 C GLY A 7 1.162 -0.112 3.179 1.00 0.00 C ATOM 111 O GLY A 7 0.081 -0.520 3.603 1.00 0.00 O ATOM 0 H GLY A 7 3.296 0.829 1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.399 0.731 1.352 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.517 -0.598 1.113 1.00 0.00 H new ATOM 115 N GLN A 8 2.239 0.008 3.950 1.00 0.00 N ATOM 116 CA GLN A 8 2.193 -0.349 5.363 1.00 0.00 C ATOM 117 C GLN A 8 1.503 0.739 6.175 1.00 0.00 C ATOM 118 O GLN A 8 0.601 0.467 6.967 1.00 0.00 O ATOM 119 CB GLN A 8 3.618 -0.566 5.889 1.00 0.00 C ATOM 120 CG GLN A 8 3.578 -1.058 7.341 1.00 0.00 C ATOM 121 CD GLN A 8 2.918 -2.429 7.408 1.00 0.00 C ATOM 122 OE1 GLN A 8 2.867 -3.143 6.406 1.00 0.00 O ATOM 123 NE2 GLN A 8 2.404 -2.841 8.534 1.00 0.00 N ATOM 0 H GLN A 8 3.145 0.346 3.624 1.00 0.00 H new ATOM 0 HA GLN A 8 1.621 -1.271 5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.137 -1.294 5.265 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.181 0.365 5.828 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.590 -1.112 7.743 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.027 -0.349 7.959 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.448 -2.247 9.362 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.958 -3.757 8.586 1.00 0.00 H new ATOM 132 N LEU A 9 1.942 1.970 5.974 1.00 0.00 N ATOM 133 CA LEU A 9 1.376 3.099 6.697 1.00 0.00 C ATOM 134 C LEU A 9 -0.080 3.268 6.347 1.00 0.00 C ATOM 135 O LEU A 9 -0.908 3.549 7.211 1.00 0.00 O ATOM 136 CB LEU A 9 2.153 4.383 6.371 1.00 0.00 C ATOM 137 CG LEU A 9 1.674 5.536 7.274 1.00 0.00 C ATOM 138 CD1 LEU A 9 2.080 5.282 8.742 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.294 6.851 6.784 1.00 0.00 C ATOM 0 H LEU A 9 2.685 2.214 5.319 1.00 0.00 H new ATOM 0 HA LEU A 9 1.457 2.903 7.766 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.221 4.218 6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.010 4.648 5.323 1.00 0.00 H new ATOM 0 HG LEU A 9 0.587 5.598 7.224 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.733 6.107 9.364 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.629 4.352 9.088 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.165 5.207 8.812 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.958 7.671 7.419 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.381 6.779 6.828 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.984 7.039 5.756 1.00 0.00 H new ATOM 151 N GLN A 10 -0.387 3.119 5.078 1.00 0.00 N ATOM 152 CA GLN A 10 -1.753 3.286 4.639 1.00 0.00 C ATOM 153 C GLN A 10 -2.668 2.276 5.321 1.00 0.00 C ATOM 154 O GLN A 10 -3.783 2.607 5.728 1.00 0.00 O ATOM 155 CB GLN A 10 -1.841 3.124 3.116 1.00 0.00 C ATOM 156 CG GLN A 10 -3.241 3.502 2.615 1.00 0.00 C ATOM 157 CD GLN A 10 -3.461 5.002 2.765 1.00 0.00 C ATOM 158 OE1 GLN A 10 -4.451 5.429 3.359 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.592 5.831 2.256 1.00 0.00 N ATOM 0 H GLN A 10 0.280 2.886 4.342 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.080 4.289 4.913 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.093 3.754 2.634 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.616 2.094 2.840 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.353 3.212 1.570 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.998 2.957 3.179 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.773 5.473 1.765 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.732 6.837 2.349 1.00 0.00 H new ATOM 168 N ALA A 11 -2.192 1.044 5.440 1.00 0.00 N ATOM 169 CA ALA A 11 -2.976 -0.008 6.072 1.00 0.00 C ATOM 170 C ALA A 11 -3.186 0.300 7.550 1.00 0.00 C ATOM 171 O ALA A 11 -4.248 0.025 8.106 1.00 0.00 O ATOM 172 CB ALA A 11 -2.262 -1.351 5.920 1.00 0.00 C ATOM 0 H ALA A 11 -1.273 0.750 5.110 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.949 -0.059 5.583 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.854 -2.133 6.395 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.140 -1.580 4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.282 -1.298 6.395 1.00 0.00 H new ATOM 178 N TYR A 12 -2.161 0.866 8.185 1.00 0.00 N ATOM 179 CA TYR A 12 -2.246 1.200 9.603 1.00 0.00 C ATOM 180 C TYR A 12 -3.359 2.212 9.858 1.00 0.00 C ATOM 181 O TYR A 12 -4.199 2.016 10.737 1.00 0.00 O ATOM 182 CB TYR A 12 -0.913 1.781 10.082 1.00 0.00 C ATOM 183 CG TYR A 12 -1.035 2.208 11.525 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.850 1.275 12.550 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.339 3.539 11.837 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.968 1.671 13.888 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.457 3.935 13.175 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.270 3.001 14.200 1.00 0.00 C ATOM 189 OH TYR A 12 -1.385 3.392 15.520 1.00 0.00 O ATOM 0 H TYR A 12 -1.271 1.100 7.745 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.470 0.287 10.155 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.123 1.038 9.978 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.633 2.633 9.463 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.616 0.248 12.310 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.482 4.260 11.046 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.826 0.950 14.679 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.692 4.961 13.416 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.597 4.348 15.561 1.00 0.00 H new ATOM 199 N ALA A 13 -3.365 3.292 9.082 1.00 0.00 N ATOM 200 CA ALA A 13 -4.382 4.320 9.238 1.00 0.00 C ATOM 201 C ALA A 13 -5.773 3.715 9.086 1.00 0.00 C ATOM 202 O ALA A 13 -6.657 3.945 9.911 1.00 0.00 O ATOM 203 CB ALA A 13 -4.174 5.421 8.183 1.00 0.00 C ATOM 0 H ALA A 13 -2.683 3.475 8.346 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.295 4.753 10.234 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.938 6.189 8.303 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.188 5.867 8.312 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.249 4.988 7.186 1.00 0.00 H new ATOM 209 N LEU A 14 -5.959 2.948 8.021 1.00 0.00 N ATOM 210 CA LEU A 14 -7.248 2.326 7.765 1.00 0.00 C ATOM 211 C LEU A 14 -7.605 1.353 8.883 1.00 0.00 C ATOM 212 O LEU A 14 -8.743 1.321 9.350 1.00 0.00 O ATOM 213 CB LEU A 14 -7.216 1.580 6.425 1.00 0.00 C ATOM 214 CG LEU A 14 -8.580 0.920 6.147 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.660 1.995 5.937 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.469 0.043 4.898 1.00 0.00 C ATOM 0 H LEU A 14 -5.240 2.743 7.327 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.005 3.109 7.725 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.969 2.273 5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.434 0.821 6.442 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.863 0.306 7.002 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.619 1.514 5.741 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.739 2.611 6.833 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.389 2.622 5.088 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.432 -0.427 4.697 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.180 0.658 4.046 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.716 -0.728 5.061 1.00 0.00 H new ATOM 228 N GLN A 15 -6.633 0.552 9.294 1.00 0.00 N ATOM 229 CA GLN A 15 -6.864 -0.429 10.346 1.00 0.00 C ATOM 230 C GLN A 15 -7.199 0.261 11.661 1.00 0.00 C ATOM 231 O GLN A 15 -8.029 -0.219 12.432 1.00 0.00 O ATOM 232 CB GLN A 15 -5.626 -1.308 10.527 1.00 0.00 C ATOM 233 CG GLN A 15 -5.889 -2.343 11.625 1.00 0.00 C ATOM 234 CD GLN A 15 -4.742 -3.345 11.679 1.00 0.00 C ATOM 235 OE1 GLN A 15 -3.963 -3.453 10.732 1.00 0.00 O ATOM 236 NE2 GLN A 15 -4.589 -4.092 12.739 1.00 0.00 N ATOM 0 H GLN A 15 -5.684 0.561 8.919 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.709 -1.052 10.052 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.383 -1.810 9.590 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.766 -0.693 10.791 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.994 -1.845 12.589 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.828 -2.862 11.431 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.235 -4.002 13.524 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.824 -4.765 12.782 1.00 0.00 H new ATOM 245 N HIS A 16 -6.542 1.390 11.914 1.00 0.00 N ATOM 246 CA HIS A 16 -6.769 2.151 13.143 1.00 0.00 C ATOM 247 C HIS A 16 -7.796 3.254 12.912 1.00 0.00 C ATOM 248 O HIS A 16 -8.161 3.975 13.839 1.00 0.00 O ATOM 249 CB HIS A 16 -5.450 2.763 13.622 1.00 0.00 C ATOM 250 CG HIS A 16 -4.556 1.670 14.145 1.00 0.00 C ATOM 251 ND1 HIS A 16 -3.955 0.741 13.310 1.00 0.00 N ATOM 252 CD2 HIS A 16 -4.149 1.348 15.417 1.00 0.00 C ATOM 253 CE1 HIS A 16 -3.227 -0.087 14.081 1.00 0.00 C ATOM 254 NE2 HIS A 16 -3.310 0.239 15.373 1.00 0.00 N ATOM 0 H HIS A 16 -5.849 1.799 11.287 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.154 1.474 13.905 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.960 3.288 12.802 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.640 3.499 14.403 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -4.048 0.694 12.295 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.437 1.875 16.315 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.646 -0.915 13.701 1.00 0.00 H new ATOM 262 N ASN A 17 -8.264 3.376 11.672 1.00 0.00 N ATOM 263 CA ASN A 17 -9.259 4.392 11.342 1.00 0.00 C ATOM 264 C ASN A 17 -8.728 5.788 11.652 1.00 0.00 C ATOM 265 O ASN A 17 -9.230 6.467 12.548 1.00 0.00 O ATOM 266 CB ASN A 17 -10.543 4.148 12.133 1.00 0.00 C ATOM 267 CG ASN A 17 -11.661 5.030 11.587 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.398 5.993 10.867 1.00 0.00 O ATOM 269 ND2 ASN A 17 -12.900 4.756 11.890 1.00 0.00 N ATOM 0 H ASN A 17 -7.974 2.791 10.888 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.472 4.325 10.275 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.829 3.098 12.065 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -10.378 4.366 13.188 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -13.654 5.341 11.530 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -13.114 3.957 12.487 1.00 0.00 H new ATOM 276 N LEU A 18 -7.706 6.210 10.909 1.00 0.00 N ATOM 277 CA LEU A 18 -7.100 7.532 11.108 1.00 0.00 C ATOM 278 C LEU A 18 -7.112 8.324 9.808 1.00 0.00 C ATOM 279 O LEU A 18 -7.048 7.752 8.719 1.00 0.00 O ATOM 280 CB LEU A 18 -5.659 7.369 11.594 1.00 0.00 C ATOM 281 CG LEU A 18 -5.645 6.580 12.912 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.201 6.234 13.282 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.279 7.416 14.044 1.00 0.00 C ATOM 0 H LEU A 18 -7.279 5.659 10.164 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.680 8.074 11.855 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.067 6.849 10.841 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.201 8.347 11.739 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.223 5.665 12.783 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.189 5.674 14.217 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.758 5.629 12.491 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.626 7.152 13.402 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.262 6.844 14.972 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.713 8.338 14.176 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.310 7.657 13.785 1.00 0.00 H new ATOM 295 N GLU A 19 -7.194 9.647 9.931 1.00 0.00 N ATOM 296 CA GLU A 19 -7.215 10.515 8.766 1.00 0.00 C ATOM 297 C GLU A 19 -6.135 10.093 7.788 1.00 0.00 C ATOM 298 O GLU A 19 -5.000 9.818 8.178 1.00 0.00 O ATOM 299 CB GLU A 19 -6.997 11.966 9.188 1.00 0.00 C ATOM 300 CG GLU A 19 -8.209 12.457 9.982 1.00 0.00 C ATOM 301 CD GLU A 19 -7.951 13.862 10.512 1.00 0.00 C ATOM 302 OE1 GLU A 19 -6.879 14.384 10.250 1.00 0.00 O ATOM 303 OE2 GLU A 19 -8.827 14.396 11.170 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.247 10.136 10.825 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.188 10.431 8.281 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.095 12.047 9.795 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.847 12.593 8.309 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.095 12.456 9.347 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.410 11.778 10.811 1.00 0.00 H new ATOM 310 N LEU A 20 -6.502 10.025 6.522 1.00 0.00 N ATOM 311 CA LEU A 20 -5.560 9.608 5.498 1.00 0.00 C ATOM 312 C LEU A 20 -4.221 10.341 5.660 1.00 0.00 C ATOM 313 O LEU A 20 -4.194 11.503 6.064 1.00 0.00 O ATOM 314 CB LEU A 20 -6.126 9.908 4.106 1.00 0.00 C ATOM 315 CG LEU A 20 -6.766 11.326 4.086 1.00 0.00 C ATOM 316 CD1 LEU A 20 -6.363 12.075 2.812 1.00 0.00 C ATOM 317 CD2 LEU A 20 -8.297 11.205 4.143 1.00 0.00 C ATOM 0 H LEU A 20 -7.436 10.250 6.179 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.397 8.536 5.607 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.333 9.848 3.361 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.872 9.160 3.839 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.409 11.882 4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.819 13.065 2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.278 12.175 2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.705 11.519 1.939 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.741 12.200 4.129 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.649 10.638 3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.587 10.691 5.059 1.00 0.00 H new ATOM 329 N PRO A 21 -3.127 9.698 5.337 1.00 0.00 N ATOM 330 CA PRO A 21 -1.767 10.312 5.440 1.00 0.00 C ATOM 331 C PRO A 21 -1.504 11.327 4.334 1.00 0.00 C ATOM 332 O PRO A 21 -2.083 11.251 3.251 1.00 0.00 O ATOM 333 CB PRO A 21 -0.829 9.103 5.314 1.00 0.00 C ATOM 334 CG PRO A 21 -1.584 8.127 4.469 1.00 0.00 C ATOM 335 CD PRO A 21 -3.056 8.315 4.824 1.00 0.00 C ATOM 0 HA PRO A 21 -1.634 10.873 6.365 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.117 9.382 4.849 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.592 8.682 6.291 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.411 8.313 3.409 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.261 7.105 4.670 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.697 8.179 3.953 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.381 7.594 5.574 1.00 0.00 H new ATOM 343 N VAL A 22 -0.606 12.271 4.613 1.00 0.00 N ATOM 344 CA VAL A 22 -0.241 13.296 3.635 1.00 0.00 C ATOM 345 C VAL A 22 1.282 13.388 3.502 1.00 0.00 C ATOM 346 O VAL A 22 2.001 13.484 4.493 1.00 0.00 O ATOM 347 CB VAL A 22 -0.812 14.661 4.055 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.241 15.766 3.157 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.337 14.638 3.924 1.00 0.00 C ATOM 0 H VAL A 22 -0.119 12.348 5.506 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.663 13.017 2.670 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.535 14.861 5.090 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.650 16.730 3.461 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.845 15.787 3.251 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.511 15.568 2.120 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.742 15.605 4.222 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.610 14.433 2.889 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.746 13.860 4.568 1.00 0.00 H new ATOM 359 N TYR A 23 1.751 13.359 2.260 1.00 0.00 N ATOM 360 CA TYR A 23 3.179 13.445 1.962 1.00 0.00 C ATOM 361 C TYR A 23 3.528 14.803 1.367 1.00 0.00 C ATOM 362 O TYR A 23 2.699 15.440 0.716 1.00 0.00 O ATOM 363 CB TYR A 23 3.562 12.360 0.983 1.00 0.00 C ATOM 364 CG TYR A 23 3.449 11.018 1.665 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.195 10.488 1.963 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.603 10.312 1.989 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.095 9.243 2.590 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.517 9.067 2.615 1.00 0.00 C ATOM 369 CZ TYR A 23 3.258 8.525 2.917 1.00 0.00 C ATOM 370 OH TYR A 23 3.160 7.294 3.538 1.00 0.00 O ATOM 0 H TYR A 23 1.158 13.276 1.434 1.00 0.00 H new ATOM 0 HA TYR A 23 3.731 13.317 2.893 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.911 12.394 0.110 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.580 12.517 0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.301 11.039 1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.571 10.729 1.755 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.124 8.833 2.823 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.416 8.523 2.866 1.00 0.00 H new ATOM 0 HH TYR A 23 4.021 6.830 3.482 1.00 0.00 H new ATOM 380 N ALA A 24 4.772 15.230 1.575 1.00 0.00 N ATOM 381 CA ALA A 24 5.245 16.505 1.032 1.00 0.00 C ATOM 382 C ALA A 24 6.416 16.242 0.102 1.00 0.00 C ATOM 383 O ALA A 24 7.301 15.464 0.427 1.00 0.00 O ATOM 384 CB ALA A 24 5.685 17.442 2.167 1.00 0.00 C ATOM 0 H ALA A 24 5.469 14.715 2.113 1.00 0.00 H new ATOM 0 HA ALA A 24 4.434 16.984 0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.034 18.385 1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.841 17.631 2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.493 16.976 2.731 1.00 0.00 H new ATOM 390 N ASN A 25 6.406 16.883 -1.063 1.00 0.00 N ATOM 391 CA ASN A 25 7.476 16.699 -2.048 1.00 0.00 C ATOM 392 C ASN A 25 8.254 17.987 -2.274 1.00 0.00 C ATOM 393 O ASN A 25 7.680 19.024 -2.608 1.00 0.00 O ATOM 394 CB ASN A 25 6.874 16.248 -3.379 1.00 0.00 C ATOM 395 CG ASN A 25 6.216 14.883 -3.224 1.00 0.00 C ATOM 396 OD1 ASN A 25 6.831 13.952 -2.703 1.00 0.00 O ATOM 397 ND2 ASN A 25 4.994 14.704 -3.646 1.00 0.00 N ATOM 0 H ASN A 25 5.674 17.532 -1.351 1.00 0.00 H new ATOM 0 HA ASN A 25 8.159 15.943 -1.661 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.139 16.977 -3.720 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.652 16.200 -4.141 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.548 13.792 -3.544 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.485 15.476 -4.077 1.00 0.00 H new ATOM 404 N GLU A 26 9.571 17.902 -2.110 1.00 0.00 N ATOM 405 CA GLU A 26 10.443 19.064 -2.325 1.00 0.00 C ATOM 406 C GLU A 26 11.593 18.674 -3.245 1.00 0.00 C ATOM 407 O GLU A 26 12.284 17.685 -2.999 1.00 0.00 O ATOM 408 CB GLU A 26 10.990 19.575 -0.993 1.00 0.00 C ATOM 409 CG GLU A 26 9.869 19.572 0.048 1.00 0.00 C ATOM 410 CD GLU A 26 10.399 20.075 1.384 1.00 0.00 C ATOM 411 OE1 GLU A 26 11.549 20.476 1.424 1.00 0.00 O ATOM 412 OE2 GLU A 26 9.647 20.049 2.343 1.00 0.00 O1- ATOM 0 H GLU A 26 10.059 17.051 -1.832 1.00 0.00 H new ATOM 0 HA GLU A 26 9.862 19.861 -2.789 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.814 18.944 -0.659 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.388 20.583 -1.113 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.047 20.204 -0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.470 18.564 0.162 1.00 0.00 H new ATOM 419 N ARG A 27 11.794 19.448 -4.313 1.00 0.00 N ATOM 420 CA ARG A 27 12.861 19.164 -5.269 1.00 0.00 C ATOM 421 C ARG A 27 13.690 20.408 -5.517 1.00 0.00 C ATOM 422 O ARG A 27 13.181 21.413 -6.016 1.00 0.00 O ATOM 423 CB ARG A 27 12.253 18.697 -6.594 1.00 0.00 C ATOM 424 CG ARG A 27 13.371 18.269 -7.549 1.00 0.00 C ATOM 425 CD ARG A 27 12.776 17.881 -8.900 1.00 0.00 C ATOM 426 NE ARG A 27 12.239 19.059 -9.570 1.00 0.00 N ATOM 427 CZ ARG A 27 11.609 18.958 -10.734 1.00 0.00 C ATOM 428 NH1 ARG A 27 11.469 17.791 -11.299 1.00 0.00 N ATOM 429 NH2 ARG A 27 11.132 20.025 -11.314 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.234 20.271 -4.535 1.00 0.00 H new ATOM 0 HA ARG A 27 13.500 18.383 -4.857 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.571 17.865 -6.420 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.667 19.501 -7.040 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.085 19.083 -7.676 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.919 17.427 -7.127 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.541 17.416 -9.523 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.987 17.142 -8.760 1.00 0.00 H new ATOM 0 HE ARG A 27 12.349 19.976 -9.137 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.843 16.957 -10.846 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.985 17.712 -12.193 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.243 20.938 -10.873 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.648 19.946 -12.208 1.00 0.00 H new ATOM 534 N ARG A 35 18.340 17.097 -5.328 1.00 0.00 N ATOM 535 CA ARG A 35 18.047 16.625 -3.976 1.00 0.00 C ATOM 536 C ARG A 35 16.549 16.528 -3.776 1.00 0.00 C ATOM 537 O ARG A 35 15.821 17.478 -4.064 1.00 0.00 O ATOM 538 CB ARG A 35 18.641 17.586 -2.950 1.00 0.00 C ATOM 539 CG ARG A 35 20.155 17.656 -3.144 1.00 0.00 C ATOM 540 CD ARG A 35 20.754 18.637 -2.135 1.00 0.00 C ATOM 541 NE ARG A 35 20.331 19.998 -2.442 1.00 0.00 N ATOM 542 CZ ARG A 35 20.699 21.020 -1.678 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.454 20.815 -0.634 1.00 0.00 N ATOM 544 NH2 ARG A 35 20.307 22.231 -1.972 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.491 15.638 -3.842 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.202 18.577 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.407 17.249 -1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.595 16.668 -3.012 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.388 17.975 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.439 18.370 -1.126 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.842 18.573 -2.157 1.00 0.00 H new ATOM 0 HE ARG A 35 19.742 20.168 -3.257 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.762 19.870 -0.405 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.737 21.600 -0.047 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.718 22.392 -2.789 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.590 23.015 -1.385 1.00 0.00 H new ATOM 558 N PHE A 36 16.079 15.384 -3.269 1.00 0.00 N ATOM 559 CA PHE A 36 14.646 15.211 -3.033 1.00 0.00 C ATOM 560 C PHE A 36 14.347 15.093 -1.556 1.00 0.00 C ATOM 561 O PHE A 36 14.591 14.060 -0.953 1.00 0.00 O ATOM 562 CB PHE A 36 14.179 13.931 -3.706 1.00 0.00 C ATOM 563 CG PHE A 36 14.414 14.031 -5.179 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.448 14.622 -5.979 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.588 13.541 -5.738 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.643 14.720 -7.359 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.797 13.631 -7.107 1.00 0.00 C ATOM 568 CZ PHE A 36 14.824 14.217 -7.932 1.00 0.00 C ATOM 0 H PHE A 36 16.657 14.581 -3.019 1.00 0.00 H new ATOM 0 HA PHE A 36 14.131 16.082 -3.438 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.717 13.075 -3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.120 13.767 -3.506 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.542 15.008 -5.534 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.339 13.090 -5.106 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.890 15.180 -7.982 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.710 13.249 -7.539 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.982 14.281 -8.999 1.00 0.00 H new ATOM 578 N ARG A 37 13.821 16.158 -0.969 1.00 0.00 N ATOM 579 CA ARG A 37 13.495 16.151 0.459 1.00 0.00 C ATOM 580 C ARG A 37 11.987 16.065 0.635 1.00 0.00 C ATOM 581 O ARG A 37 11.266 17.035 0.410 1.00 0.00 O ATOM 582 CB ARG A 37 14.012 17.436 1.130 1.00 0.00 C ATOM 583 CG ARG A 37 15.541 17.459 1.103 1.00 0.00 C ATOM 584 CD ARG A 37 16.049 18.782 1.684 1.00 0.00 C ATOM 585 NE ARG A 37 15.683 18.889 3.096 1.00 0.00 N ATOM 586 CZ ARG A 37 16.440 18.351 4.047 1.00 0.00 C ATOM 587 NH1 ARG A 37 17.532 17.710 3.726 1.00 0.00 N ATOM 588 NH2 ARG A 37 16.094 18.462 5.300 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.610 17.033 -1.450 1.00 0.00 H new ATOM 0 HA ARG A 37 13.972 15.289 0.925 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.617 18.311 0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.657 17.487 2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.937 16.622 1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.898 17.339 0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 37 17.132 18.843 1.576 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.626 19.618 1.127 1.00 0.00 H new ATOM 0 HE ARG A 37 14.831 19.386 3.356 1.00 0.00 H new ATOM 0 HH11 ARG A 37 17.803 17.623 2.747 1.00 0.00 H new ATOM 0 HH12 ARG A 37 18.114 17.297 4.455 1.00 0.00 H new ATOM 0 HH21 ARG A 37 15.241 18.962 5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 37 16.676 18.048 6.028 1.00 0.00 H new ATOM 602 N CYS A 38 11.509 14.893 1.027 1.00 0.00 N ATOM 603 CA CYS A 38 10.076 14.683 1.222 1.00 0.00 C ATOM 604 C CYS A 38 9.794 14.303 2.661 1.00 0.00 C ATOM 605 O CYS A 38 10.576 13.598 3.296 1.00 0.00 O ATOM 606 CB CYS A 38 9.584 13.566 0.303 1.00 0.00 C ATOM 607 SG CYS A 38 10.079 13.933 -1.400 1.00 0.00 S ATOM 0 H CYS A 38 12.087 14.074 1.216 1.00 0.00 H new ATOM 0 HA CYS A 38 9.554 15.610 0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 38 10.002 12.610 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.500 13.477 0.368 1.00 0.00 H new ATOM 0 HG CYS A 38 9.019 14.106 -2.132 1.00 0.00 H new ATOM 613 N ASN A 39 8.666 14.780 3.167 1.00 0.00 N ATOM 614 CA ASN A 39 8.260 14.492 4.549 1.00 0.00 C ATOM 615 C ASN A 39 6.878 13.864 4.576 1.00 0.00 C ATOM 616 O ASN A 39 6.113 13.987 3.620 1.00 0.00 O ATOM 617 CB ASN A 39 8.251 15.781 5.378 1.00 0.00 C ATOM 618 CG ASN A 39 7.100 16.688 4.957 1.00 0.00 C ATOM 619 OD1 ASN A 39 5.948 16.258 4.904 1.00 0.00 O ATOM 620 ND2 ASN A 39 7.345 17.931 4.653 1.00 0.00 N ATOM 0 H ASN A 39 8.012 15.367 2.649 1.00 0.00 H new ATOM 0 HA ASN A 39 8.978 13.793 4.978 1.00 0.00 H new ATOM 0 HB2 ASN A 39 8.159 15.537 6.436 1.00 0.00 H new ATOM 0 HB3 ASN A 39 9.198 16.306 5.253 1.00 0.00 H new ATOM 0 HD21 ASN A 39 6.582 18.547 4.371 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.299 18.288 4.697 1.00 0.00 H new ATOM 627 N VAL A 40 6.559 13.189 5.679 1.00 0.00 N ATOM 628 CA VAL A 40 5.256 12.541 5.829 1.00 0.00 C ATOM 629 C VAL A 40 4.525 13.106 7.034 1.00 0.00 C ATOM 630 O VAL A 40 5.004 13.025 8.163 1.00 0.00 O ATOM 631 CB VAL A 40 5.438 11.027 6.003 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.421 10.739 7.145 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.082 10.378 6.317 1.00 0.00 C ATOM 0 H VAL A 40 7.181 13.076 6.479 1.00 0.00 H new ATOM 0 HA VAL A 40 4.667 12.732 4.932 1.00 0.00 H new ATOM 0 HB VAL A 40 5.837 10.611 5.078 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.542 9.662 7.258 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.387 11.190 6.916 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.034 11.160 8.073 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.213 9.303 6.440 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.680 10.802 7.237 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.389 10.567 5.497 1.00 0.00 H new ATOM 643 N THR A 41 3.350 13.669 6.783 1.00 0.00 N ATOM 644 CA THR A 41 2.535 14.244 7.855 1.00 0.00 C ATOM 645 C THR A 41 1.501 13.234 8.326 1.00 0.00 C ATOM 646 O THR A 41 0.626 12.827 7.563 1.00 0.00 O ATOM 647 CB THR A 41 1.826 15.504 7.358 1.00 0.00 C ATOM 648 OG1 THR A 41 2.795 16.487 7.021 1.00 0.00 O ATOM 649 CG2 THR A 41 0.903 16.048 8.455 1.00 0.00 C ATOM 0 H THR A 41 2.938 13.742 5.853 1.00 0.00 H new ATOM 0 HA THR A 41 3.189 14.503 8.687 1.00 0.00 H new ATOM 0 HB THR A 41 1.230 15.260 6.478 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.343 17.295 6.700 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.400 16.946 8.095 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.159 15.294 8.712 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.493 16.292 9.339 1.00 0.00 H new ATOM 657 N PHE A 42 1.605 12.833 9.591 1.00 0.00 N ATOM 658 CA PHE A 42 0.670 11.862 10.158 1.00 0.00 C ATOM 659 C PHE A 42 0.296 12.268 11.581 1.00 0.00 C ATOM 660 O PHE A 42 1.151 12.677 12.366 1.00 0.00 O ATOM 661 CB PHE A 42 1.316 10.459 10.165 1.00 0.00 C ATOM 662 CG PHE A 42 0.240 9.397 10.078 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.564 9.342 8.942 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.040 8.485 11.123 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.574 8.387 8.838 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.971 7.519 11.016 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.776 7.472 9.874 1.00 0.00 C ATOM 0 H PHE A 42 2.321 13.162 10.239 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.233 11.838 9.548 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.004 10.362 9.325 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.901 10.323 11.074 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.404 10.044 8.137 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.661 8.526 12.006 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.199 8.355 7.958 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.128 6.811 11.816 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.554 6.728 9.793 1.00 0.00 H new ATOM 677 N CYS A 43 -0.985 12.150 11.905 1.00 0.00 N ATOM 678 CA CYS A 43 -1.463 12.506 13.236 1.00 0.00 C ATOM 679 C CYS A 43 -0.928 13.872 13.657 1.00 0.00 C ATOM 680 O CYS A 43 -0.691 14.121 14.839 1.00 0.00 O ATOM 681 CB CYS A 43 -1.023 11.443 14.246 1.00 0.00 C ATOM 682 SG CYS A 43 -1.702 11.841 15.875 1.00 0.00 S ATOM 0 H CYS A 43 -1.708 11.813 11.270 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.552 12.555 13.210 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.367 10.459 13.927 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.065 11.400 14.294 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.380 13.060 16.193 1.00 0.00 H new ATOM 688 N GLY A 44 -0.746 14.755 12.682 1.00 0.00 N ATOM 689 CA GLY A 44 -0.248 16.096 12.965 1.00 0.00 C ATOM 690 C GLY A 44 1.238 16.079 13.296 1.00 0.00 C ATOM 691 O GLY A 44 1.712 16.872 14.110 1.00 0.00 O ATOM 0 H GLY A 44 -0.934 14.569 11.697 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.423 16.740 12.103 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.803 16.523 13.800 1.00 0.00 H new ATOM 695 N GLN A 45 1.975 15.169 12.666 1.00 0.00 N ATOM 696 CA GLN A 45 3.414 15.057 12.900 1.00 0.00 C ATOM 697 C GLN A 45 4.143 14.840 11.582 1.00 0.00 C ATOM 698 O GLN A 45 3.852 13.893 10.852 1.00 0.00 O ATOM 699 CB GLN A 45 3.699 13.893 13.842 1.00 0.00 C ATOM 700 CG GLN A 45 3.082 14.186 15.210 1.00 0.00 C ATOM 701 CD GLN A 45 3.304 13.003 16.144 1.00 0.00 C ATOM 702 OE1 GLN A 45 3.294 11.852 15.705 1.00 0.00 O ATOM 703 NE2 GLN A 45 3.505 13.217 17.416 1.00 0.00 N ATOM 0 H GLN A 45 1.603 14.500 11.992 1.00 0.00 H new ATOM 0 HA GLN A 45 3.769 15.982 13.355 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.286 12.971 13.434 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.774 13.744 13.940 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.529 15.085 15.635 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.015 14.381 15.103 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.513 14.171 17.778 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.654 12.431 18.048 1.00 0.00 H new ATOM 712 N THR A 46 5.087 15.730 11.276 1.00 0.00 N ATOM 713 CA THR A 46 5.853 15.636 10.033 1.00 0.00 C ATOM 714 C THR A 46 7.263 15.129 10.297 1.00 0.00 C ATOM 715 O THR A 46 8.090 15.833 10.877 1.00 0.00 O ATOM 716 CB THR A 46 5.926 17.012 9.367 1.00 0.00 C ATOM 717 OG1 THR A 46 6.832 17.834 10.089 1.00 0.00 O ATOM 718 CG2 THR A 46 4.540 17.658 9.364 1.00 0.00 C ATOM 0 H THR A 46 5.339 16.521 11.869 1.00 0.00 H new ATOM 0 HA THR A 46 5.348 14.930 9.374 1.00 0.00 H new ATOM 0 HB THR A 46 6.271 16.901 8.339 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.186 17.336 10.856 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.596 18.637 8.889 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.845 17.026 8.811 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.189 17.772 10.390 1.00 0.00 H new ATOM 726 N PHE A 47 7.528 13.897 9.867 1.00 0.00 N ATOM 727 CA PHE A 47 8.843 13.292 10.057 1.00 0.00 C ATOM 728 C PHE A 47 9.699 13.498 8.812 1.00 0.00 C ATOM 729 O PHE A 47 9.199 13.425 7.690 1.00 0.00 O ATOM 730 CB PHE A 47 8.700 11.800 10.340 1.00 0.00 C ATOM 731 CG PHE A 47 8.130 11.618 11.724 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.754 11.715 11.915 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.972 11.344 12.809 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.207 11.535 13.191 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.429 11.168 14.087 1.00 0.00 C ATOM 736 CZ PHE A 47 7.046 11.262 14.279 1.00 0.00 C ATOM 0 H PHE A 47 6.853 13.301 9.387 1.00 0.00 H new ATOM 0 HA PHE A 47 9.327 13.771 10.908 1.00 0.00 H new ATOM 0 HB2 PHE A 47 8.048 11.337 9.600 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.669 11.307 10.264 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.107 11.930 11.077 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.039 11.269 12.660 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.139 11.607 13.336 1.00 0.00 H new ATOM 0 HE2 PHE A 47 9.077 10.960 14.925 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.626 11.124 15.264 1.00 0.00 H new ATOM 746 N GLN A 48 10.989 13.761 9.013 1.00 0.00 N ATOM 747 CA GLN A 48 11.903 13.982 7.892 1.00 0.00 C ATOM 748 C GLN A 48 13.306 13.498 8.242 1.00 0.00 C ATOM 749 O GLN A 48 13.746 13.611 9.387 1.00 0.00 O ATOM 750 CB GLN A 48 11.950 15.473 7.546 1.00 0.00 C ATOM 751 CG GLN A 48 12.862 15.689 6.338 1.00 0.00 C ATOM 752 CD GLN A 48 12.782 17.138 5.874 1.00 0.00 C ATOM 753 OE1 GLN A 48 11.834 17.848 6.211 1.00 0.00 O ATOM 754 NE2 GLN A 48 13.730 17.624 5.121 1.00 0.00 N ATOM 0 H GLN A 48 11.423 13.826 9.934 1.00 0.00 H new ATOM 0 HA GLN A 48 11.539 13.418 7.033 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.947 15.838 7.327 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.318 16.043 8.399 1.00 0.00 H new ATOM 0 HG2 GLN A 48 13.890 15.439 6.600 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.568 15.023 5.527 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.514 17.034 4.843 1.00 0.00 H new ATOM 0 HE22 GLN A 48 13.687 18.594 4.810 1.00 0.00 H new ATOM 763 N SER A 49 14.005 12.956 7.247 1.00 0.00 N ATOM 764 CA SER A 49 15.362 12.455 7.454 1.00 0.00 C ATOM 765 C SER A 49 16.377 13.588 7.337 1.00 0.00 C ATOM 766 O SER A 49 16.072 14.655 6.805 1.00 0.00 O ATOM 767 CB SER A 49 15.685 11.373 6.421 1.00 0.00 C ATOM 768 OG SER A 49 16.120 11.989 5.216 1.00 0.00 O ATOM 0 H SER A 49 13.656 12.853 6.294 1.00 0.00 H new ATOM 0 HA SER A 49 15.421 12.030 8.456 1.00 0.00 H new ATOM 0 HB2 SER A 49 16.460 10.709 6.804 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.804 10.760 6.232 1.00 0.00 H new ATOM 0 HG SER A 49 15.848 11.440 4.451 1.00 0.00 H new ATOM 774 N SER A 50 17.585 13.348 7.837 1.00 0.00 N ATOM 775 CA SER A 50 18.646 14.355 7.782 1.00 0.00 C ATOM 776 C SER A 50 19.453 14.216 6.496 1.00 0.00 C ATOM 777 O SER A 50 20.307 15.052 6.195 1.00 0.00 O ATOM 778 CB SER A 50 19.573 14.204 8.984 1.00 0.00 C ATOM 779 OG SER A 50 18.821 14.369 10.178 1.00 0.00 O ATOM 0 H SER A 50 17.855 12.471 8.283 1.00 0.00 H new ATOM 0 HA SER A 50 18.183 15.342 7.802 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.047 13.223 8.972 1.00 0.00 H new ATOM 0 HB3 SER A 50 20.372 14.945 8.938 1.00 0.00 H new ATOM 0 HG SER A 50 19.412 14.271 10.953 1.00 0.00 H new ATOM 785 N GLU A 51 19.178 13.153 5.740 1.00 0.00 N ATOM 786 CA GLU A 51 19.876 12.899 4.478 1.00 0.00 C ATOM 787 C GLU A 51 18.911 13.057 3.310 1.00 0.00 C ATOM 788 O GLU A 51 17.714 12.798 3.434 1.00 0.00 O ATOM 789 CB GLU A 51 20.461 11.487 4.478 1.00 0.00 C ATOM 790 CG GLU A 51 19.333 10.464 4.617 1.00 0.00 C ATOM 791 CD GLU A 51 19.914 9.060 4.713 1.00 0.00 C ATOM 792 OE1 GLU A 51 20.942 8.909 5.352 1.00 0.00 O ATOM 793 OE2 GLU A 51 19.323 8.156 4.148 1.00 0.00 O1- ATOM 0 H GLU A 51 18.476 12.453 5.979 1.00 0.00 H new ATOM 0 HA GLU A 51 20.687 13.620 4.372 1.00 0.00 H new ATOM 0 HB2 GLU A 51 21.013 11.311 3.555 1.00 0.00 H new ATOM 0 HB3 GLU A 51 21.169 11.376 5.299 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.740 10.683 5.505 1.00 0.00 H new ATOM 0 HG3 GLU A 51 18.662 10.531 3.761 1.00 0.00 H new ATOM 800 N PHE A 52 19.452 13.487 2.179 1.00 0.00 N ATOM 801 CA PHE A 52 18.659 13.698 0.970 1.00 0.00 C ATOM 802 C PHE A 52 18.860 12.538 0.028 1.00 0.00 C ATOM 803 O PHE A 52 19.982 12.103 -0.235 1.00 0.00 O ATOM 804 CB PHE A 52 19.050 15.016 0.269 1.00 0.00 C ATOM 805 CG PHE A 52 20.501 15.297 0.524 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.890 15.631 1.807 1.00 0.00 C ATOM 807 CD2 PHE A 52 21.435 15.228 -0.505 1.00 0.00 C ATOM 808 CE1 PHE A 52 22.238 15.906 2.089 1.00 0.00 C ATOM 809 CE2 PHE A 52 22.784 15.503 -0.242 1.00 0.00 C ATOM 810 CZ PHE A 52 23.189 15.842 1.057 1.00 0.00 C ATOM 0 H PHE A 52 20.444 13.699 2.071 1.00 0.00 H new ATOM 0 HA PHE A 52 17.609 13.765 1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 52 18.864 14.941 -0.802 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.437 15.836 0.642 1.00 0.00 H new ATOM 0 HD1 PHE A 52 20.154 15.681 2.596 1.00 0.00 H new ATOM 0 HD2 PHE A 52 21.121 14.963 -1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.542 16.165 3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 52 23.511 15.454 -1.039 1.00 0.00 H new ATOM 0 HZ PHE A 52 24.228 16.053 1.263 1.00 0.00 H new ATOM 820 N PHE A 53 17.750 12.044 -0.454 1.00 0.00 N ATOM 821 CA PHE A 53 17.765 10.901 -1.380 1.00 0.00 C ATOM 822 C PHE A 53 17.941 11.368 -2.834 1.00 0.00 C ATOM 823 O PHE A 53 17.482 12.450 -3.195 1.00 0.00 O ATOM 824 CB PHE A 53 16.470 10.079 -1.257 1.00 0.00 C ATOM 825 CG PHE A 53 15.964 10.173 0.150 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.255 11.300 0.557 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.206 9.141 1.045 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.782 11.399 1.865 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.739 9.239 2.349 1.00 0.00 C ATOM 830 CZ PHE A 53 15.025 10.366 2.763 1.00 0.00 C ATOM 0 H PHE A 53 16.820 12.400 -0.233 1.00 0.00 H new ATOM 0 HA PHE A 53 18.613 10.272 -1.108 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.719 10.453 -1.953 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.658 9.038 -1.521 1.00 0.00 H new ATOM 0 HD1 PHE A 53 15.071 12.101 -0.143 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.755 8.266 0.729 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.230 12.273 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.929 8.438 3.048 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.663 10.435 3.778 1.00 0.00 H new ATOM 840 N PRO A 54 18.586 10.578 -3.671 1.00 0.00 N ATOM 841 CA PRO A 54 18.802 10.929 -5.108 1.00 0.00 C ATOM 842 C PRO A 54 17.544 10.708 -5.946 1.00 0.00 C ATOM 843 O PRO A 54 17.491 11.073 -7.121 1.00 0.00 O ATOM 844 CB PRO A 54 19.934 9.988 -5.537 1.00 0.00 C ATOM 845 CG PRO A 54 19.769 8.776 -4.677 1.00 0.00 C ATOM 846 CD PRO A 54 19.179 9.261 -3.351 1.00 0.00 C ATOM 0 HA PRO A 54 19.046 11.982 -5.249 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.859 9.736 -6.595 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.910 10.449 -5.387 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.110 8.050 -5.152 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.727 8.280 -4.517 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.427 8.568 -2.974 1.00 0.00 H new ATOM 0 HD3 PRO A 54 19.947 9.347 -2.582 1.00 0.00 H new ATOM 854 N THR A 55 16.535 10.091 -5.335 1.00 0.00 N ATOM 855 CA THR A 55 15.273 9.801 -6.025 1.00 0.00 C ATOM 856 C THR A 55 14.084 10.293 -5.207 1.00 0.00 C ATOM 857 O THR A 55 14.132 10.332 -3.979 1.00 0.00 O ATOM 858 CB THR A 55 15.149 8.293 -6.265 1.00 0.00 C ATOM 859 OG1 THR A 55 16.138 7.871 -7.189 1.00 0.00 O ATOM 860 CG2 THR A 55 13.756 7.965 -6.807 1.00 0.00 C ATOM 0 H THR A 55 16.563 9.781 -4.364 1.00 0.00 H new ATOM 0 HA THR A 55 15.274 10.323 -6.982 1.00 0.00 H new ATOM 0 HB THR A 55 15.295 7.768 -5.321 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.056 6.906 -7.338 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.675 6.891 -6.975 1.00 0.00 H new ATOM 0 HG22 THR A 55 13.002 8.277 -6.085 1.00 0.00 H new ATOM 0 HG23 THR A 55 13.598 8.493 -7.748 1.00 0.00 H new ATOM 868 N LEU A 56 13.029 10.694 -5.911 1.00 0.00 N ATOM 869 CA LEU A 56 11.839 11.210 -5.250 1.00 0.00 C ATOM 870 C LEU A 56 11.176 10.134 -4.387 1.00 0.00 C ATOM 871 O LEU A 56 11.054 10.287 -3.167 1.00 0.00 O ATOM 872 CB LEU A 56 10.843 11.707 -6.301 1.00 0.00 C ATOM 873 CG LEU A 56 10.024 12.856 -5.710 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.019 13.326 -6.734 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.300 12.386 -4.443 1.00 0.00 C ATOM 0 H LEU A 56 12.975 10.671 -6.929 1.00 0.00 H new ATOM 0 HA LEU A 56 12.138 12.034 -4.602 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.373 12.043 -7.192 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.184 10.895 -6.609 1.00 0.00 H new ATOM 0 HG LEU A 56 10.689 13.679 -5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.432 14.145 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.542 13.671 -7.626 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.356 12.502 -6.998 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.719 13.210 -4.029 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.633 11.560 -4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.032 12.053 -3.708 1.00 0.00 H new ATOM 887 N LYS A 57 10.729 9.049 -5.019 1.00 0.00 N ATOM 888 CA LYS A 57 10.051 7.986 -4.295 1.00 0.00 C ATOM 889 C LYS A 57 10.908 7.489 -3.140 1.00 0.00 C ATOM 890 O LYS A 57 10.385 7.120 -2.089 1.00 0.00 O ATOM 891 CB LYS A 57 9.778 6.821 -5.254 1.00 0.00 C ATOM 892 CG LYS A 57 8.753 7.240 -6.312 1.00 0.00 C ATOM 893 CD LYS A 57 8.496 6.067 -7.268 1.00 0.00 C ATOM 894 CE LYS A 57 7.431 6.468 -8.294 1.00 0.00 C ATOM 895 NZ LYS A 57 7.929 7.617 -9.101 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.825 8.888 -6.022 1.00 0.00 H new ATOM 0 HA LYS A 57 9.115 8.376 -3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.705 6.512 -5.737 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.407 5.961 -4.697 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.822 7.543 -5.832 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.120 8.103 -6.868 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.419 5.789 -7.776 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.165 5.193 -6.707 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.202 5.624 -8.945 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.505 6.740 -7.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.358 7.708 -9.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.854 8.491 -8.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.923 7.455 -9.359 1.00 0.00 H new ATOM 909 N SER A 58 12.217 7.488 -3.331 1.00 0.00 N ATOM 910 CA SER A 58 13.119 7.037 -2.283 1.00 0.00 C ATOM 911 C SER A 58 12.878 7.834 -1.005 1.00 0.00 C ATOM 912 O SER A 58 13.015 7.307 0.099 1.00 0.00 O ATOM 913 CB SER A 58 14.564 7.215 -2.735 1.00 0.00 C ATOM 914 OG SER A 58 15.429 7.057 -1.621 1.00 0.00 O ATOM 0 H SER A 58 12.675 7.790 -4.191 1.00 0.00 H new ATOM 0 HA SER A 58 12.930 5.982 -2.084 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.808 6.484 -3.506 1.00 0.00 H new ATOM 0 HB3 SER A 58 14.699 8.202 -3.177 1.00 0.00 H new ATOM 0 HG SER A 58 16.334 6.851 -1.936 1.00 0.00 H new ATOM 920 N ALA A 59 12.527 9.108 -1.156 1.00 0.00 N ATOM 921 CA ALA A 59 12.276 9.959 -0.001 1.00 0.00 C ATOM 922 C ALA A 59 10.967 9.580 0.689 1.00 0.00 C ATOM 923 O ALA A 59 10.894 9.534 1.918 1.00 0.00 O ATOM 924 CB ALA A 59 12.213 11.418 -0.444 1.00 0.00 C ATOM 0 H ALA A 59 12.411 9.569 -2.059 1.00 0.00 H new ATOM 0 HA ALA A 59 13.092 9.820 0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.025 12.053 0.422 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.161 11.700 -0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.408 11.544 -1.168 1.00 0.00 H new ATOM 930 N GLU A 60 9.938 9.308 -0.109 1.00 0.00 N ATOM 931 CA GLU A 60 8.633 8.932 0.438 1.00 0.00 C ATOM 932 C GLU A 60 8.727 7.611 1.195 1.00 0.00 C ATOM 933 O GLU A 60 8.134 7.456 2.264 1.00 0.00 O ATOM 934 CB GLU A 60 7.622 8.793 -0.700 1.00 0.00 C ATOM 935 CG GLU A 60 7.333 10.170 -1.297 1.00 0.00 C ATOM 936 CD GLU A 60 6.393 10.036 -2.491 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.028 8.915 -2.808 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.051 11.054 -3.068 1.00 0.00 O1- ATOM 0 H GLU A 60 9.979 9.340 -1.128 1.00 0.00 H new ATOM 0 HA GLU A 60 8.309 9.710 1.129 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.013 8.127 -1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.700 8.345 -0.329 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.885 10.816 -0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.264 10.643 -1.609 1.00 0.00 H new ATOM 945 N HIS A 61 9.465 6.657 0.635 1.00 0.00 N ATOM 946 CA HIS A 61 9.614 5.352 1.272 1.00 0.00 C ATOM 947 C HIS A 61 10.399 5.471 2.577 1.00 0.00 C ATOM 948 O HIS A 61 9.994 4.933 3.608 1.00 0.00 O ATOM 949 CB HIS A 61 10.343 4.397 0.328 1.00 0.00 C ATOM 950 CG HIS A 61 9.640 4.375 -1.000 1.00 0.00 C ATOM 951 ND1 HIS A 61 8.319 4.770 -1.144 1.00 0.00 N ATOM 952 CD2 HIS A 61 10.062 4.013 -2.255 1.00 0.00 C ATOM 953 CE1 HIS A 61 7.996 4.639 -2.443 1.00 0.00 C ATOM 954 NE2 HIS A 61 9.021 4.180 -3.165 1.00 0.00 N ATOM 0 H HIS A 61 9.964 6.760 -0.249 1.00 0.00 H new ATOM 0 HA HIS A 61 8.620 4.964 1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.378 4.715 0.199 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.368 3.395 0.755 1.00 0.00 H new ATOM 0 HD2 HIS A 61 11.051 3.653 -2.500 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.025 4.876 -2.852 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.038 3.992 -4.167 1.00 0.00 H new ATOM 962 N ALA A 62 11.523 6.177 2.525 1.00 0.00 N ATOM 963 CA ALA A 62 12.356 6.358 3.709 1.00 0.00 C ATOM 964 C ALA A 62 11.639 7.219 4.743 1.00 0.00 C ATOM 965 O ALA A 62 11.735 6.973 5.945 1.00 0.00 O ATOM 966 CB ALA A 62 13.682 7.016 3.323 1.00 0.00 C ATOM 0 H ALA A 62 11.877 6.630 1.683 1.00 0.00 H new ATOM 0 HA ALA A 62 12.552 5.378 4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.296 7.147 4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.208 6.382 2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.488 7.988 2.871 1.00 0.00 H new ATOM 972 N ALA A 63 10.922 8.232 4.268 1.00 0.00 N ATOM 973 CA ALA A 63 10.195 9.123 5.165 1.00 0.00 C ATOM 974 C ALA A 63 9.159 8.346 5.969 1.00 0.00 C ATOM 975 O ALA A 63 9.076 8.486 7.189 1.00 0.00 O ATOM 976 CB ALA A 63 9.495 10.216 4.358 1.00 0.00 C ATOM 0 H ALA A 63 10.829 8.455 3.277 1.00 0.00 H new ATOM 0 HA ALA A 63 10.909 9.576 5.853 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.954 10.878 5.034 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.237 10.791 3.804 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.794 9.760 3.659 1.00 0.00 H new ATOM 982 N ALA A 64 8.372 7.524 5.280 1.00 0.00 N ATOM 983 CA ALA A 64 7.345 6.735 5.946 1.00 0.00 C ATOM 984 C ALA A 64 7.977 5.793 6.965 1.00 0.00 C ATOM 985 O ALA A 64 7.417 5.566 8.030 1.00 0.00 O ATOM 986 CB ALA A 64 6.555 5.924 4.917 1.00 0.00 C ATOM 0 H ALA A 64 8.426 7.389 4.270 1.00 0.00 H new ATOM 0 HA ALA A 64 6.668 7.415 6.464 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.790 5.338 5.426 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.081 6.601 4.206 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.231 5.255 4.385 1.00 0.00 H new ATOM 992 N LYS A 65 9.148 5.252 6.637 1.00 0.00 N ATOM 993 CA LYS A 65 9.841 4.348 7.547 1.00 0.00 C ATOM 994 C LYS A 65 10.107 5.040 8.880 1.00 0.00 C ATOM 995 O LYS A 65 9.858 4.466 9.941 1.00 0.00 O ATOM 996 CB LYS A 65 11.176 3.931 6.932 1.00 0.00 C ATOM 997 CG LYS A 65 11.863 2.907 7.838 1.00 0.00 C ATOM 998 CD LYS A 65 13.176 2.456 7.197 1.00 0.00 C ATOM 999 CE LYS A 65 13.847 1.417 8.096 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.113 0.954 7.463 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.632 5.423 5.756 1.00 0.00 H new ATOM 0 HA LYS A 65 9.214 3.472 7.714 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.014 3.504 5.942 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.816 4.804 6.802 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.056 3.344 8.818 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.210 2.049 7.995 1.00 0.00 H new ATOM 0 HD2 LYS A 65 12.986 2.032 6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.837 3.311 7.054 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.054 1.848 9.075 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.177 0.572 8.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 15.569 0.247 8.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 14.903 0.527 6.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.753 1.764 7.333 1.00 0.00 H new ATOM 1014 N ILE A 66 10.626 6.265 8.831 1.00 0.00 N ATOM 1015 CA ILE A 66 10.931 6.990 10.055 1.00 0.00 C ATOM 1016 C ILE A 66 9.663 7.174 10.886 1.00 0.00 C ATOM 1017 O ILE A 66 9.665 6.944 12.095 1.00 0.00 O ATOM 1018 CB ILE A 66 11.512 8.367 9.695 1.00 0.00 C ATOM 1019 CG1 ILE A 66 12.876 8.192 9.022 1.00 0.00 C ATOM 1020 CG2 ILE A 66 11.683 9.206 10.959 1.00 0.00 C ATOM 1021 CD1 ILE A 66 13.324 9.525 8.417 1.00 0.00 C ATOM 0 H ILE A 66 10.840 6.767 7.970 1.00 0.00 H new ATOM 0 HA ILE A 66 11.657 6.422 10.637 1.00 0.00 H new ATOM 0 HB ILE A 66 10.827 8.871 9.013 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.610 7.846 9.750 1.00 0.00 H new ATOM 0 HG13 ILE A 66 12.814 7.430 8.245 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.095 10.180 10.696 1.00 0.00 H new ATOM 0 HG22 ILE A 66 10.714 9.340 11.441 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.362 8.698 11.644 1.00 0.00 H new ATOM 0 HD11 ILE A 66 14.295 9.399 7.938 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.594 9.852 7.677 1.00 0.00 H new ATOM 0 HD13 ILE A 66 13.402 10.274 9.205 1.00 0.00 H new ATOM 1033 N ALA A 67 8.584 7.582 10.228 1.00 0.00 N ATOM 1034 CA ALA A 67 7.315 7.782 10.921 1.00 0.00 C ATOM 1035 C ALA A 67 6.772 6.452 11.430 1.00 0.00 C ATOM 1036 O ALA A 67 6.287 6.353 12.557 1.00 0.00 O ATOM 1037 CB ALA A 67 6.307 8.427 9.976 1.00 0.00 C ATOM 0 H ALA A 67 8.560 7.779 9.227 1.00 0.00 H new ATOM 0 HA ALA A 67 7.481 8.440 11.774 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.361 8.574 10.498 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.689 9.391 9.639 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.149 7.778 9.115 1.00 0.00 H new ATOM 1043 N VAL A 68 6.853 5.431 10.590 1.00 0.00 N ATOM 1044 CA VAL A 68 6.370 4.109 10.950 1.00 0.00 C ATOM 1045 C VAL A 68 7.106 3.597 12.181 1.00 0.00 C ATOM 1046 O VAL A 68 6.500 3.010 13.077 1.00 0.00 O ATOM 1047 CB VAL A 68 6.575 3.138 9.770 1.00 0.00 C ATOM 1048 CG1 VAL A 68 6.487 1.685 10.251 1.00 0.00 C ATOM 1049 CG2 VAL A 68 5.499 3.376 8.705 1.00 0.00 C ATOM 0 H VAL A 68 7.250 5.494 9.653 1.00 0.00 H new ATOM 0 HA VAL A 68 5.306 4.172 11.180 1.00 0.00 H new ATOM 0 HB VAL A 68 7.562 3.318 9.345 1.00 0.00 H new ATOM 0 HG11 VAL A 68 6.634 1.012 9.406 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.259 1.502 10.999 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.506 1.506 10.691 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.650 2.686 7.874 1.00 0.00 H new ATOM 0 HG22 VAL A 68 4.513 3.210 9.140 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.567 4.402 8.342 1.00 0.00 H new ATOM 1059 N ALA A 69 8.414 3.811 12.217 1.00 0.00 N ATOM 1060 CA ALA A 69 9.213 3.356 13.340 1.00 0.00 C ATOM 1061 C ALA A 69 8.803 4.068 14.626 1.00 0.00 C ATOM 1062 O ALA A 69 8.959 3.531 15.721 1.00 0.00 O ATOM 1063 CB ALA A 69 10.692 3.615 13.056 1.00 0.00 C ATOM 0 H ALA A 69 8.938 4.293 11.487 1.00 0.00 H new ATOM 0 HA ALA A 69 9.046 2.287 13.472 1.00 0.00 H new ATOM 0 HB1 ALA A 69 11.290 3.273 13.901 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.990 3.075 12.158 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.852 4.683 12.907 1.00 0.00 H new ATOM 1069 N SER A 70 8.280 5.283 14.483 1.00 0.00 N ATOM 1070 CA SER A 70 7.853 6.061 15.643 1.00 0.00 C ATOM 1071 C SER A 70 6.650 5.403 16.317 1.00 0.00 C ATOM 1072 O SER A 70 6.571 5.332 17.543 1.00 0.00 O ATOM 1073 CB SER A 70 7.498 7.487 15.223 1.00 0.00 C ATOM 1074 OG SER A 70 7.190 8.252 16.379 1.00 0.00 O ATOM 0 H SER A 70 8.142 5.747 13.585 1.00 0.00 H new ATOM 0 HA SER A 70 8.678 6.095 16.355 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.332 7.939 14.685 1.00 0.00 H new ATOM 0 HB3 SER A 70 6.647 7.477 14.542 1.00 0.00 H new ATOM 0 HG SER A 70 7.081 9.193 16.129 1.00 0.00 H new