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 55 THR OG1 : rot -120:sc= -0.695 USER MOD Set 1.2: A 58 SER OG : rot 146:sc= 0.672 USER MOD Set 2.1: A 39 ASN : amide:sc= -3.81! C(o=-6!,f=-16!) USER MOD Set 2.2: A 48 GLN : amide:sc= -2.21 K(o=-6,f=-5.1) USER MOD Set 3.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 16 HIS : no HE2:sc= -3.29! C(o=-3.3!,f=-8.3!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 135:sc= -0.0408 (180deg=-0.537) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 10 GLN : amide:sc= -0.0215 X(o=-0.021,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 23 TYR OH : rot 130:sc= -1.38 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 38 CYS SG : rot 32:sc= -0.419 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.695 USER MOD Single : A 43 CYS SG : rot 60:sc= -0.806! USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 46 THR OG1 : rot 50:sc= 1.23 USER MOD Single : A 49 SER OG : rot 180:sc= -0.0372 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -165:sc= -0.0161 (180deg=-0.264) USER MOD Single : A 61 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.037) USER MOD Single : A 65 LYS NZ :NH3+ -162:sc= -0.0424 (180deg=-0.386) USER MOD Single : A 70 SER OG : rot 175:sc= -0.18! USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.299 -0.658 0.462 1.00 0.00 N ATOM 50 CA VAL A 4 6.250 -1.313 1.225 1.00 0.00 C ATOM 51 C VAL A 4 5.752 -0.411 2.348 1.00 0.00 C ATOM 52 O VAL A 4 4.701 -0.659 2.933 1.00 0.00 O ATOM 53 CB VAL A 4 6.800 -2.604 1.824 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.181 -3.568 0.698 1.00 0.00 C ATOM 55 CG2 VAL A 4 8.041 -2.300 2.676 1.00 0.00 C ATOM 0 HA VAL A 4 5.416 -1.530 0.558 1.00 0.00 H new ATOM 0 HB VAL A 4 6.035 -3.059 2.454 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.574 -4.490 1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.299 -3.793 0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.941 -3.108 0.067 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.427 -3.227 3.100 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.807 -1.839 2.052 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.771 -1.617 3.482 1.00 0.00 H new ATOM 65 N TYR A 5 6.521 0.629 2.651 1.00 0.00 N ATOM 66 CA TYR A 5 6.157 1.548 3.720 1.00 0.00 C ATOM 67 C TYR A 5 4.787 2.165 3.458 1.00 0.00 C ATOM 68 O TYR A 5 3.953 2.253 4.359 1.00 0.00 O ATOM 69 CB TYR A 5 7.199 2.663 3.814 1.00 0.00 C ATOM 70 CG TYR A 5 8.582 2.082 3.663 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.115 1.851 2.389 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.335 1.784 4.797 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.403 1.317 2.257 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.619 1.251 4.669 1.00 0.00 C ATOM 75 CZ TYR A 5 11.156 1.018 3.399 1.00 0.00 C ATOM 76 OH TYR A 5 12.425 0.491 3.270 1.00 0.00 O ATOM 0 H TYR A 5 7.394 0.855 2.175 1.00 0.00 H new ATOM 0 HA TYR A 5 6.120 0.991 4.656 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.020 3.407 3.038 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.112 3.175 4.772 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.534 2.084 1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.924 1.966 5.779 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.815 1.136 1.275 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.198 1.019 5.551 1.00 0.00 H new ATOM 0 HH TYR A 5 12.810 0.343 4.159 1.00 0.00 H new ATOM 86 N LYS A 6 4.564 2.591 2.223 1.00 0.00 N ATOM 87 CA LYS A 6 3.291 3.200 1.857 1.00 0.00 C ATOM 88 C LYS A 6 2.143 2.236 2.133 1.00 0.00 C ATOM 89 O LYS A 6 1.098 2.631 2.651 1.00 0.00 O ATOM 90 CB LYS A 6 3.301 3.576 0.374 1.00 0.00 C ATOM 91 CG LYS A 6 2.010 4.319 0.025 1.00 0.00 C ATOM 92 CD LYS A 6 2.052 4.753 -1.441 1.00 0.00 C ATOM 93 CE LYS A 6 0.749 5.471 -1.797 1.00 0.00 C ATOM 94 NZ LYS A 6 0.618 6.704 -0.970 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.241 2.528 1.462 1.00 0.00 H new ATOM 0 HA LYS A 6 3.150 4.099 2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.165 4.203 0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.393 2.679 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.148 3.675 0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.893 5.190 0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.902 5.413 -1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.189 3.884 -2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.741 5.728 -2.856 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.101 4.812 -1.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.316 7.496 -1.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.089 6.548 -0.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.536 6.930 -0.536 1.00 0.00 H new ATOM 108 N GLY A 7 2.346 0.970 1.788 1.00 0.00 N ATOM 109 CA GLY A 7 1.323 -0.045 2.010 1.00 0.00 C ATOM 110 C GLY A 7 1.100 -0.284 3.501 1.00 0.00 C ATOM 111 O GLY A 7 0.001 -0.641 3.923 1.00 0.00 O ATOM 0 H GLY A 7 3.203 0.623 1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.388 0.269 1.545 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.621 -0.977 1.530 1.00 0.00 H new ATOM 115 N GLN A 8 2.150 -0.087 4.294 1.00 0.00 N ATOM 116 CA GLN A 8 2.058 -0.284 5.739 1.00 0.00 C ATOM 117 C GLN A 8 1.354 0.886 6.412 1.00 0.00 C ATOM 118 O GLN A 8 0.439 0.699 7.216 1.00 0.00 O ATOM 119 CB GLN A 8 3.460 -0.444 6.329 1.00 0.00 C ATOM 120 CG GLN A 8 4.040 -1.789 5.894 1.00 0.00 C ATOM 121 CD GLN A 8 5.474 -1.924 6.390 1.00 0.00 C ATOM 122 OE1 GLN A 8 5.976 -1.041 7.083 1.00 0.00 O ATOM 123 NE2 GLN A 8 6.168 -2.983 6.076 1.00 0.00 N ATOM 0 H GLN A 8 3.069 0.207 3.964 1.00 0.00 H new ATOM 0 HA GLN A 8 1.474 -1.186 5.921 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.104 0.369 5.992 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.418 -0.388 7.417 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.432 -2.602 6.290 1.00 0.00 H new ATOM 0 HG3 GLN A 8 4.013 -1.871 4.807 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.750 -3.715 5.501 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.128 -3.079 6.405 1.00 0.00 H new ATOM 132 N LEU A 9 1.794 2.092 6.084 1.00 0.00 N ATOM 133 CA LEU A 9 1.211 3.294 6.669 1.00 0.00 C ATOM 134 C LEU A 9 -0.241 3.414 6.287 1.00 0.00 C ATOM 135 O LEU A 9 -1.081 3.778 7.106 1.00 0.00 O ATOM 136 CB LEU A 9 1.982 4.544 6.213 1.00 0.00 C ATOM 137 CG LEU A 9 1.358 5.815 6.823 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.369 5.736 8.360 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.159 7.042 6.357 1.00 0.00 C ATOM 0 H LEU A 9 2.548 2.266 5.420 1.00 0.00 H new ATOM 0 HA LEU A 9 1.283 3.216 7.754 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.027 4.464 6.514 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.968 4.611 5.125 1.00 0.00 H new ATOM 0 HG LEU A 9 0.324 5.901 6.490 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.925 6.641 8.774 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.794 4.869 8.684 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.396 5.642 8.712 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.723 7.945 6.785 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.194 6.947 6.686 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.129 7.105 5.269 1.00 0.00 H new ATOM 151 N GLN A 10 -0.537 3.123 5.042 1.00 0.00 N ATOM 152 CA GLN A 10 -1.902 3.232 4.592 1.00 0.00 C ATOM 153 C GLN A 10 -2.787 2.228 5.317 1.00 0.00 C ATOM 154 O GLN A 10 -3.917 2.540 5.698 1.00 0.00 O ATOM 155 CB GLN A 10 -1.970 3.002 3.083 1.00 0.00 C ATOM 156 CG GLN A 10 -3.413 3.150 2.592 1.00 0.00 C ATOM 157 CD GLN A 10 -3.449 3.091 1.066 1.00 0.00 C ATOM 158 OE1 GLN A 10 -4.118 2.232 0.492 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.757 3.954 0.373 1.00 0.00 N ATOM 0 H GLN A 10 0.133 2.816 4.337 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.265 4.235 4.817 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.328 3.717 2.569 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.596 2.007 2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.032 2.357 3.010 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.830 4.096 2.938 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.203 4.665 0.851 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.770 3.917 -0.646 1.00 0.00 H new ATOM 168 N ALA A 11 -2.266 1.023 5.508 1.00 0.00 N ATOM 169 CA ALA A 11 -3.013 -0.022 6.190 1.00 0.00 C ATOM 170 C ALA A 11 -3.194 0.324 7.663 1.00 0.00 C ATOM 171 O ALA A 11 -4.247 0.062 8.247 1.00 0.00 O ATOM 172 CB ALA A 11 -2.276 -1.355 6.059 1.00 0.00 C ATOM 0 H ALA A 11 -1.333 0.747 5.201 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.997 -0.105 5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.840 -2.134 6.572 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.176 -1.613 5.005 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.286 -1.269 6.507 1.00 0.00 H new ATOM 178 N TYR A 12 -2.158 0.907 8.259 1.00 0.00 N ATOM 179 CA TYR A 12 -2.207 1.276 9.670 1.00 0.00 C ATOM 180 C TYR A 12 -3.304 2.306 9.923 1.00 0.00 C ATOM 181 O TYR A 12 -4.111 2.149 10.836 1.00 0.00 O ATOM 182 CB TYR A 12 -0.859 1.853 10.109 1.00 0.00 C ATOM 183 CG TYR A 12 -0.949 2.313 11.544 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.862 1.379 12.583 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.123 3.672 11.840 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.948 1.800 13.915 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.208 4.094 13.172 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.120 3.159 14.209 1.00 0.00 C ATOM 189 OH TYR A 12 -1.203 3.573 15.522 1.00 0.00 O ATOM 0 H TYR A 12 -1.280 1.133 7.791 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.426 0.378 10.248 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.078 1.099 10.006 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.582 2.688 9.465 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.728 0.332 12.356 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.192 4.394 11.040 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.882 1.078 14.715 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.342 5.141 13.399 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.321 4.545 15.552 1.00 0.00 H new ATOM 199 N ALA A 13 -3.317 3.365 9.119 1.00 0.00 N ATOM 200 CA ALA A 13 -4.314 4.416 9.277 1.00 0.00 C ATOM 201 C ALA A 13 -5.721 3.834 9.174 1.00 0.00 C ATOM 202 O ALA A 13 -6.586 4.123 10.000 1.00 0.00 O ATOM 203 CB ALA A 13 -4.111 5.491 8.194 1.00 0.00 C ATOM 0 H ALA A 13 -2.655 3.517 8.358 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.195 4.869 10.261 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.858 6.275 8.315 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.114 5.921 8.291 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.217 5.039 7.208 1.00 0.00 H new ATOM 209 N LEU A 14 -5.942 3.022 8.150 1.00 0.00 N ATOM 210 CA LEU A 14 -7.252 2.421 7.949 1.00 0.00 C ATOM 211 C LEU A 14 -7.620 1.531 9.128 1.00 0.00 C ATOM 212 O LEU A 14 -8.740 1.587 9.633 1.00 0.00 O ATOM 213 CB LEU A 14 -7.254 1.587 6.660 1.00 0.00 C ATOM 214 CG LEU A 14 -8.639 0.948 6.432 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.691 2.035 6.150 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.555 -0.018 5.244 1.00 0.00 C ATOM 0 H LEU A 14 -5.241 2.767 7.454 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.988 3.221 7.867 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.994 2.219 5.811 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.494 0.809 6.722 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.937 0.405 7.329 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.663 1.568 5.991 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.749 2.714 7.000 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.407 2.594 5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.531 -0.474 5.076 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.252 0.529 4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.823 -0.796 5.459 1.00 0.00 H new ATOM 228 N GLN A 15 -6.678 0.700 9.553 1.00 0.00 N ATOM 229 CA GLN A 15 -6.927 -0.211 10.661 1.00 0.00 C ATOM 230 C GLN A 15 -7.147 0.561 11.957 1.00 0.00 C ATOM 231 O GLN A 15 -7.998 0.202 12.769 1.00 0.00 O ATOM 232 CB GLN A 15 -5.748 -1.170 10.825 1.00 0.00 C ATOM 233 CG GLN A 15 -6.046 -2.159 11.954 1.00 0.00 C ATOM 234 CD GLN A 15 -4.949 -3.215 12.024 1.00 0.00 C ATOM 235 OE1 GLN A 15 -4.159 -3.352 11.088 1.00 0.00 O ATOM 236 NE2 GLN A 15 -4.854 -3.977 13.078 1.00 0.00 N ATOM 0 H GLN A 15 -5.742 0.638 9.151 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.829 -0.781 10.439 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.571 -1.708 9.894 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.839 -0.611 11.048 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.114 -1.629 12.904 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.011 -2.636 11.785 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.509 -3.862 13.851 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.125 -4.688 13.129 1.00 0.00 H new ATOM 245 N HIS A 16 -6.364 1.621 12.142 1.00 0.00 N ATOM 246 CA HIS A 16 -6.468 2.443 13.344 1.00 0.00 C ATOM 247 C HIS A 16 -7.501 3.547 13.151 1.00 0.00 C ATOM 248 O HIS A 16 -7.752 4.339 14.060 1.00 0.00 O ATOM 249 CB HIS A 16 -5.105 3.065 13.674 1.00 0.00 C ATOM 250 CG HIS A 16 -5.114 3.569 15.093 1.00 0.00 C ATOM 251 ND1 HIS A 16 -5.784 4.725 15.463 1.00 0.00 N ATOM 252 CD2 HIS A 16 -4.549 3.079 16.244 1.00 0.00 C ATOM 253 CE1 HIS A 16 -5.609 4.890 16.787 1.00 0.00 C ATOM 254 NE2 HIS A 16 -4.863 3.913 17.312 1.00 0.00 N ATOM 0 H HIS A 16 -5.654 1.930 11.478 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.785 1.806 14.170 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.315 2.326 13.544 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.891 3.884 12.987 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -6.313 5.339 14.844 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.951 2.182 16.310 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.021 5.711 17.355 1.00 0.00 H new ATOM 262 N ASN A 17 -8.101 3.593 11.965 1.00 0.00 N ATOM 263 CA ASN A 17 -9.113 4.604 11.669 1.00 0.00 C ATOM 264 C ASN A 17 -8.555 6.005 11.891 1.00 0.00 C ATOM 265 O ASN A 17 -9.002 6.729 12.782 1.00 0.00 O ATOM 266 CB ASN A 17 -10.339 4.397 12.560 1.00 0.00 C ATOM 267 CG ASN A 17 -10.963 3.036 12.278 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.273 2.720 11.130 1.00 0.00 O ATOM 269 ND2 ASN A 17 -11.165 2.207 13.265 1.00 0.00 N ATOM 0 H ASN A 17 -7.907 2.948 11.199 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.402 4.501 10.623 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.052 4.464 13.609 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.069 5.186 12.378 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.581 1.293 13.086 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.907 2.473 14.215 1.00 0.00 H new ATOM 276 N LEU A 18 -7.570 6.384 11.076 1.00 0.00 N ATOM 277 CA LEU A 18 -6.945 7.706 11.185 1.00 0.00 C ATOM 278 C LEU A 18 -6.964 8.416 9.836 1.00 0.00 C ATOM 279 O LEU A 18 -6.900 7.777 8.784 1.00 0.00 O ATOM 280 CB LEU A 18 -5.501 7.555 11.670 1.00 0.00 C ATOM 281 CG LEU A 18 -5.487 6.865 13.043 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.039 6.563 13.444 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.145 7.766 14.107 1.00 0.00 C ATOM 0 H LEU A 18 -7.187 5.797 10.335 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.508 8.303 11.902 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.925 6.971 10.952 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.026 8.534 11.739 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.053 5.935 12.978 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.026 6.073 14.418 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.585 5.907 12.702 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.475 7.494 13.498 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.126 7.261 15.073 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.597 8.705 14.178 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.178 7.969 13.824 1.00 0.00 H new ATOM 295 N GLU A 19 -7.050 9.744 9.875 1.00 0.00 N ATOM 296 CA GLU A 19 -7.077 10.536 8.656 1.00 0.00 C ATOM 297 C GLU A 19 -5.992 10.057 7.709 1.00 0.00 C ATOM 298 O GLU A 19 -4.857 9.819 8.118 1.00 0.00 O ATOM 299 CB GLU A 19 -6.863 12.014 8.988 1.00 0.00 C ATOM 300 CG GLU A 19 -8.050 12.530 9.806 1.00 0.00 C ATOM 301 CD GLU A 19 -9.304 12.584 8.938 1.00 0.00 C ATOM 302 OE1 GLU A 19 -9.181 12.399 7.738 1.00 0.00 O ATOM 303 OE2 GLU A 19 -10.370 12.811 9.487 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.102 10.289 10.736 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.049 10.418 8.176 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.938 12.141 9.550 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.761 12.593 8.070 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.220 11.879 10.664 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.827 13.522 10.198 1.00 0.00 H new ATOM 310 N LEU A 20 -6.357 9.904 6.450 1.00 0.00 N ATOM 311 CA LEU A 20 -5.412 9.427 5.452 1.00 0.00 C ATOM 312 C LEU A 20 -4.082 10.176 5.565 1.00 0.00 C ATOM 313 O LEU A 20 -4.066 11.369 5.870 1.00 0.00 O ATOM 314 CB LEU A 20 -5.990 9.612 4.047 1.00 0.00 C ATOM 315 CG LEU A 20 -7.462 9.186 4.025 1.00 0.00 C ATOM 316 CD1 LEU A 20 -7.967 9.184 2.581 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.601 7.778 4.617 1.00 0.00 C ATOM 0 H LEU A 20 -7.292 10.101 6.094 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.233 8.367 5.631 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.900 10.655 3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.421 9.020 3.330 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.051 9.886 4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.014 8.881 2.562 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.871 10.185 2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.376 8.484 1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.649 7.478 4.600 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.013 7.075 4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.240 7.779 5.646 1.00 0.00 H new ATOM 329 N PRO A 21 -2.974 9.511 5.320 1.00 0.00 N ATOM 330 CA PRO A 21 -1.629 10.151 5.397 1.00 0.00 C ATOM 331 C PRO A 21 -1.400 11.130 4.253 1.00 0.00 C ATOM 332 O PRO A 21 -1.980 10.990 3.175 1.00 0.00 O ATOM 333 CB PRO A 21 -0.654 8.964 5.316 1.00 0.00 C ATOM 334 CG PRO A 21 -1.400 7.906 4.567 1.00 0.00 C ATOM 335 CD PRO A 21 -2.875 8.087 4.940 1.00 0.00 C ATOM 0 HA PRO A 21 -1.504 10.743 6.304 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.265 9.241 4.799 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.368 8.618 6.310 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.253 8.012 3.492 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.047 6.912 4.841 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.531 7.851 4.102 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.162 7.433 5.763 1.00 0.00 H new ATOM 343 N VAL A 22 -0.540 12.116 4.499 1.00 0.00 N ATOM 344 CA VAL A 22 -0.217 13.117 3.485 1.00 0.00 C ATOM 345 C VAL A 22 1.300 13.262 3.345 1.00 0.00 C ATOM 346 O VAL A 22 2.017 13.419 4.329 1.00 0.00 O ATOM 347 CB VAL A 22 -0.833 14.473 3.869 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.335 15.568 2.918 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.363 14.389 3.798 1.00 0.00 C ATOM 0 H VAL A 22 -0.056 12.243 5.388 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.631 12.791 2.531 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.531 14.720 4.887 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.778 16.523 3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.751 15.639 2.981 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.624 15.321 1.896 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.793 15.352 4.071 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.667 14.130 2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.718 13.624 4.489 1.00 0.00 H new ATOM 359 N TYR A 23 1.761 13.206 2.099 1.00 0.00 N ATOM 360 CA TYR A 23 3.178 13.338 1.786 1.00 0.00 C ATOM 361 C TYR A 23 3.459 14.695 1.165 1.00 0.00 C ATOM 362 O TYR A 23 2.604 15.285 0.506 1.00 0.00 O ATOM 363 CB TYR A 23 3.599 12.243 0.829 1.00 0.00 C ATOM 364 CG TYR A 23 3.549 10.920 1.553 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.319 10.348 1.881 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.737 10.274 1.890 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.278 9.119 2.548 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.705 9.047 2.560 1.00 0.00 C ATOM 369 CZ TYR A 23 3.473 8.464 2.887 1.00 0.00 C ATOM 370 OH TYR A 23 3.438 7.248 3.546 1.00 0.00 O ATOM 0 H TYR A 23 1.165 13.069 1.282 1.00 0.00 H new ATOM 0 HA TYR A 23 3.748 13.249 2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.938 12.224 -0.038 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.606 12.433 0.458 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.401 10.853 1.620 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.685 10.722 1.633 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.327 8.674 2.802 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.627 8.550 2.825 1.00 0.00 H new ATOM 0 HH TYR A 23 4.014 6.607 3.080 1.00 0.00 H new ATOM 380 N ALA A 24 4.687 15.163 1.348 1.00 0.00 N ATOM 381 CA ALA A 24 5.124 16.444 0.778 1.00 0.00 C ATOM 382 C ALA A 24 6.260 16.196 -0.202 1.00 0.00 C ATOM 383 O ALA A 24 7.113 15.353 0.045 1.00 0.00 O ATOM 384 CB ALA A 24 5.600 17.394 1.889 1.00 0.00 C ATOM 0 H ALA A 24 5.404 14.678 1.887 1.00 0.00 H new ATOM 0 HA ALA A 24 4.283 16.906 0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.920 18.338 1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.782 17.578 2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.436 16.941 2.422 1.00 0.00 H new ATOM 390 N ASN A 25 6.261 16.918 -1.321 1.00 0.00 N ATOM 391 CA ASN A 25 7.300 16.750 -2.338 1.00 0.00 C ATOM 392 C ASN A 25 8.076 18.043 -2.556 1.00 0.00 C ATOM 393 O ASN A 25 7.496 19.087 -2.858 1.00 0.00 O ATOM 394 CB ASN A 25 6.651 16.342 -3.659 1.00 0.00 C ATOM 395 CG ASN A 25 5.959 14.992 -3.512 1.00 0.00 C ATOM 396 OD1 ASN A 25 6.556 14.037 -3.018 1.00 0.00 O ATOM 397 ND2 ASN A 25 4.724 14.855 -3.916 1.00 0.00 N ATOM 0 H ASN A 25 5.558 17.622 -1.547 1.00 0.00 H new ATOM 0 HA ASN A 25 7.991 15.981 -1.992 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.928 17.098 -3.966 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.407 16.288 -4.442 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.253 13.955 -3.822 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.230 15.648 -4.325 1.00 0.00 H new ATOM 404 N GLU A 26 9.400 17.958 -2.431 1.00 0.00 N ATOM 405 CA GLU A 26 10.272 19.118 -2.653 1.00 0.00 C ATOM 406 C GLU A 26 11.470 18.716 -3.505 1.00 0.00 C ATOM 407 O GLU A 26 12.103 17.689 -3.261 1.00 0.00 O ATOM 408 CB GLU A 26 10.749 19.688 -1.316 1.00 0.00 C ATOM 409 CG GLU A 26 9.549 20.234 -0.538 1.00 0.00 C ATOM 410 CD GLU A 26 8.974 21.449 -1.257 1.00 0.00 C ATOM 411 OE1 GLU A 26 9.685 22.029 -2.060 1.00 0.00 O ATOM 412 OE2 GLU A 26 7.831 21.784 -0.990 1.00 0.00 O1- ATOM 0 H GLU A 26 9.894 17.102 -2.178 1.00 0.00 H new ATOM 0 HA GLU A 26 9.704 19.886 -3.178 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.250 18.913 -0.736 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.478 20.481 -1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.785 19.462 -0.442 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.854 20.509 0.472 1.00 0.00 H new ATOM 419 N ARG A 27 11.775 19.533 -4.511 1.00 0.00 N ATOM 420 CA ARG A 27 12.897 19.255 -5.406 1.00 0.00 C ATOM 421 C ARG A 27 13.732 20.507 -5.603 1.00 0.00 C ATOM 422 O ARG A 27 13.234 21.522 -6.089 1.00 0.00 O ATOM 423 CB ARG A 27 12.375 18.789 -6.767 1.00 0.00 C ATOM 424 CG ARG A 27 13.549 18.329 -7.636 1.00 0.00 C ATOM 425 CD ARG A 27 13.046 17.971 -9.035 1.00 0.00 C ATOM 426 NE ARG A 27 12.658 19.181 -9.752 1.00 0.00 N ATOM 427 CZ ARG A 27 13.559 19.909 -10.407 1.00 0.00 C ATOM 428 NH1 ARG A 27 14.813 19.550 -10.406 1.00 0.00 N ATOM 429 NH2 ARG A 27 13.189 20.987 -11.047 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.264 20.389 -4.727 1.00 0.00 H new ATOM 0 HA ARG A 27 13.511 18.474 -4.958 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.665 17.973 -6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.840 19.601 -7.260 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.298 19.118 -7.699 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.034 17.465 -7.181 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.825 17.446 -9.587 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.195 17.293 -8.962 1.00 0.00 H new ATOM 0 HE ARG A 27 11.681 19.473 -9.751 1.00 0.00 H new ATOM 0 HH11 ARG A 27 15.103 18.711 -9.903 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.504 20.108 -10.908 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.209 21.271 -11.045 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.880 21.545 -11.549 1.00 0.00 H new ATOM 534 N ARG A 35 18.301 17.142 -5.248 1.00 0.00 N ATOM 535 CA ARG A 35 17.953 16.662 -3.911 1.00 0.00 C ATOM 536 C ARG A 35 16.446 16.576 -3.774 1.00 0.00 C ATOM 537 O ARG A 35 15.742 17.535 -4.083 1.00 0.00 O ATOM 538 CB ARG A 35 18.515 17.609 -2.854 1.00 0.00 C ATOM 539 CG ARG A 35 20.042 17.573 -2.907 1.00 0.00 C ATOM 540 CD ARG A 35 20.609 18.569 -1.898 1.00 0.00 C ATOM 541 NE ARG A 35 20.309 19.934 -2.315 1.00 0.00 N ATOM 542 CZ ARG A 35 20.669 20.975 -1.571 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.302 20.783 -0.446 1.00 0.00 N ATOM 544 NH2 ARG A 35 20.390 22.186 -1.965 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.384 15.672 -3.765 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.157 18.623 -3.030 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.167 17.316 -1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.401 16.568 -2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.388 17.819 -3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.184 18.381 -0.912 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.687 18.436 -1.811 1.00 0.00 H new ATOM 0 HE ARG A 35 19.814 20.093 -3.193 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.520 19.835 -0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.579 21.581 0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.895 22.335 -2.844 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.666 22.985 -1.394 1.00 0.00 H new ATOM 558 N PHE A 36 15.944 15.432 -3.301 1.00 0.00 N ATOM 559 CA PHE A 36 14.500 15.272 -3.129 1.00 0.00 C ATOM 560 C PHE A 36 14.135 15.144 -1.672 1.00 0.00 C ATOM 561 O PHE A 36 14.331 14.102 -1.073 1.00 0.00 O ATOM 562 CB PHE A 36 14.056 14.000 -3.820 1.00 0.00 C ATOM 563 CG PHE A 36 14.365 14.106 -5.273 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.446 14.714 -6.111 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.561 13.605 -5.776 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.709 14.822 -7.474 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.836 13.708 -7.132 1.00 0.00 C ATOM 568 CZ PHE A 36 14.908 14.314 -7.993 1.00 0.00 C ATOM 0 H PHE A 36 16.502 14.621 -3.036 1.00 0.00 H new ATOM 0 HA PHE A 36 14.013 16.151 -3.552 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.566 13.139 -3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.987 13.844 -3.672 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.524 15.105 -5.707 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.274 13.137 -5.113 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.992 15.295 -8.129 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.765 13.322 -7.525 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.117 14.389 -9.050 1.00 0.00 H new ATOM 578 N ARG A 37 13.606 16.212 -1.097 1.00 0.00 N ATOM 579 CA ARG A 37 13.227 16.186 0.313 1.00 0.00 C ATOM 580 C ARG A 37 11.725 15.955 0.439 1.00 0.00 C ATOM 581 O ARG A 37 10.925 16.840 0.154 1.00 0.00 O ATOM 582 CB ARG A 37 13.587 17.527 0.975 1.00 0.00 C ATOM 583 CG ARG A 37 15.106 17.720 1.000 1.00 0.00 C ATOM 584 CD ARG A 37 15.444 19.090 1.604 1.00 0.00 C ATOM 585 NE ARG A 37 16.889 19.301 1.590 1.00 0.00 N ATOM 586 CZ ARG A 37 17.435 20.392 2.119 1.00 0.00 C ATOM 587 NH1 ARG A 37 16.678 21.306 2.659 1.00 0.00 N ATOM 588 NH2 ARG A 37 18.731 20.549 2.093 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.430 17.097 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 37 13.765 15.378 0.809 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.119 18.346 0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.194 17.555 1.991 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.573 16.928 1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.508 17.648 -0.011 1.00 0.00 H new ATOM 0 HD2 ARG A 37 14.948 19.878 1.038 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.070 19.148 2.626 1.00 0.00 H new ATOM 0 HE ARG A 37 17.492 18.597 1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 37 15.665 21.185 2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 37 17.098 22.142 3.064 1.00 0.00 H new ATOM 0 HH21 ARG A 37 19.323 19.835 1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 37 19.152 21.385 2.498 1.00 0.00 H new ATOM 602 N CYS A 38 11.348 14.748 0.848 1.00 0.00 N ATOM 603 CA CYS A 38 9.935 14.404 0.997 1.00 0.00 C ATOM 604 C CYS A 38 9.590 14.198 2.460 1.00 0.00 C ATOM 605 O CYS A 38 10.201 13.377 3.145 1.00 0.00 O ATOM 606 CB CYS A 38 9.618 13.127 0.224 1.00 0.00 C ATOM 607 SG CYS A 38 7.842 12.794 0.298 1.00 0.00 S ATOM 0 H CYS A 38 11.995 13.995 1.081 1.00 0.00 H new ATOM 0 HA CYS A 38 9.342 15.227 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.935 13.230 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.173 12.288 0.645 1.00 0.00 H new ATOM 0 HG CYS A 38 7.191 13.918 0.346 1.00 0.00 H new ATOM 613 N ASN A 39 8.594 14.941 2.930 1.00 0.00 N ATOM 614 CA ASN A 39 8.148 14.830 4.320 1.00 0.00 C ATOM 615 C ASN A 39 6.797 14.133 4.381 1.00 0.00 C ATOM 616 O ASN A 39 6.011 14.206 3.437 1.00 0.00 O ATOM 617 CB ASN A 39 8.037 16.215 4.957 1.00 0.00 C ATOM 618 CG ASN A 39 9.426 16.797 5.167 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.414 16.063 5.159 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.565 18.079 5.352 1.00 0.00 N ATOM 0 H ASN A 39 8.080 15.625 2.374 1.00 0.00 H new ATOM 0 HA ASN A 39 8.883 14.243 4.872 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.449 16.874 4.317 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.513 16.146 5.910 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.494 18.476 5.491 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.745 18.685 5.358 1.00 0.00 H new ATOM 627 N VAL A 40 6.534 13.450 5.496 1.00 0.00 N ATOM 628 CA VAL A 40 5.270 12.735 5.670 1.00 0.00 C ATOM 629 C VAL A 40 4.533 13.264 6.886 1.00 0.00 C ATOM 630 O VAL A 40 5.033 13.190 8.005 1.00 0.00 O ATOM 631 CB VAL A 40 5.537 11.235 5.849 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.554 11.008 6.976 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.228 10.512 6.190 1.00 0.00 C ATOM 0 H VAL A 40 7.174 13.377 6.287 1.00 0.00 H new ATOM 0 HA VAL A 40 4.657 12.891 4.783 1.00 0.00 H new ATOM 0 HB VAL A 40 5.941 10.838 4.918 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.735 9.940 7.093 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.490 11.509 6.728 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.161 11.414 7.908 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.423 9.447 6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.818 10.918 7.115 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.511 10.656 5.382 1.00 0.00 H new ATOM 643 N THR A 41 3.330 13.778 6.658 1.00 0.00 N ATOM 644 CA THR A 41 2.510 14.312 7.750 1.00 0.00 C ATOM 645 C THR A 41 1.523 13.258 8.233 1.00 0.00 C ATOM 646 O THR A 41 0.703 12.765 7.460 1.00 0.00 O ATOM 647 CB THR A 41 1.736 15.544 7.276 1.00 0.00 C ATOM 648 OG1 THR A 41 2.654 16.529 6.827 1.00 0.00 O ATOM 649 CG2 THR A 41 0.905 16.102 8.435 1.00 0.00 C ATOM 0 H THR A 41 2.899 13.838 5.735 1.00 0.00 H new ATOM 0 HA THR A 41 3.172 14.591 8.570 1.00 0.00 H new ATOM 0 HB THR A 41 1.071 15.268 6.458 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.162 17.319 6.521 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.354 16.980 8.098 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.203 15.342 8.778 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.566 16.382 9.255 1.00 0.00 H new ATOM 657 N PHE A 42 1.602 12.916 9.521 1.00 0.00 N ATOM 658 CA PHE A 42 0.706 11.912 10.097 1.00 0.00 C ATOM 659 C PHE A 42 0.305 12.315 11.518 1.00 0.00 C ATOM 660 O PHE A 42 1.132 12.794 12.292 1.00 0.00 O ATOM 661 CB PHE A 42 1.411 10.536 10.118 1.00 0.00 C ATOM 662 CG PHE A 42 0.386 9.425 10.040 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.417 9.331 8.907 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.229 8.505 11.088 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.381 8.330 8.806 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.739 7.493 10.984 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.543 7.409 9.844 1.00 0.00 C ATOM 0 H PHE A 42 2.271 13.316 10.179 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.193 11.846 9.485 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.104 10.461 9.280 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.000 10.434 11.029 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.292 10.039 8.101 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.849 8.575 11.969 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.003 8.266 7.925 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.862 6.779 11.785 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.289 6.632 9.765 1.00 0.00 H new ATOM 677 N CYS A 43 -0.965 12.113 11.849 1.00 0.00 N ATOM 678 CA CYS A 43 -1.466 12.452 13.177 1.00 0.00 C ATOM 679 C CYS A 43 -0.969 13.831 13.607 1.00 0.00 C ATOM 680 O CYS A 43 -0.751 14.083 14.793 1.00 0.00 O ATOM 681 CB CYS A 43 -1.014 11.395 14.189 1.00 0.00 C ATOM 682 SG CYS A 43 -1.133 9.753 13.437 1.00 0.00 S ATOM 0 H CYS A 43 -1.664 11.718 11.220 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.555 12.474 13.141 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.012 11.590 14.502 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.635 11.443 15.084 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.380 9.705 12.378 1.00 0.00 H new ATOM 688 N GLY A 44 -0.793 14.720 12.635 1.00 0.00 N ATOM 689 CA GLY A 44 -0.324 16.072 12.925 1.00 0.00 C ATOM 690 C GLY A 44 1.166 16.083 13.248 1.00 0.00 C ATOM 691 O GLY A 44 1.631 16.898 14.045 1.00 0.00 O ATOM 0 H GLY A 44 -0.966 14.532 11.647 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.518 16.718 12.069 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.884 16.481 13.766 1.00 0.00 H new ATOM 695 N GLN A 45 1.915 15.173 12.627 1.00 0.00 N ATOM 696 CA GLN A 45 3.357 15.081 12.854 1.00 0.00 C ATOM 697 C GLN A 45 4.086 14.886 11.531 1.00 0.00 C ATOM 698 O GLN A 45 3.765 13.978 10.765 1.00 0.00 O ATOM 699 CB GLN A 45 3.656 13.911 13.781 1.00 0.00 C ATOM 700 CG GLN A 45 3.058 14.191 15.158 1.00 0.00 C ATOM 701 CD GLN A 45 3.285 12.995 16.075 1.00 0.00 C ATOM 702 OE1 GLN A 45 3.967 12.044 15.696 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.748 12.985 17.262 1.00 0.00 N ATOM 0 H GLN A 45 1.548 14.490 11.964 1.00 0.00 H new ATOM 0 HA GLN A 45 3.702 16.007 13.315 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.238 12.992 13.371 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.733 13.763 13.863 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.515 15.082 15.588 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.991 14.393 15.066 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.183 13.775 17.573 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.893 12.187 17.880 1.00 0.00 H new ATOM 712 N THR A 46 5.071 15.746 11.266 1.00 0.00 N ATOM 713 CA THR A 46 5.841 15.663 10.026 1.00 0.00 C ATOM 714 C THR A 46 7.225 15.080 10.282 1.00 0.00 C ATOM 715 O THR A 46 8.096 15.743 10.846 1.00 0.00 O ATOM 716 CB THR A 46 5.987 17.058 9.411 1.00 0.00 C ATOM 717 OG1 THR A 46 6.789 17.865 10.263 1.00 0.00 O ATOM 718 CG2 THR A 46 4.607 17.692 9.252 1.00 0.00 C ATOM 0 H THR A 46 5.352 16.503 11.889 1.00 0.00 H new ATOM 0 HA THR A 46 5.307 15.008 9.338 1.00 0.00 H new ATOM 0 HB THR A 46 6.461 16.979 8.433 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.609 17.382 10.494 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.711 18.685 8.814 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.994 17.070 8.600 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.130 17.774 10.228 1.00 0.00 H new ATOM 726 N PHE A 47 7.419 13.832 9.857 1.00 0.00 N ATOM 727 CA PHE A 47 8.701 13.155 10.036 1.00 0.00 C ATOM 728 C PHE A 47 9.591 13.384 8.821 1.00 0.00 C ATOM 729 O PHE A 47 9.115 13.379 7.682 1.00 0.00 O ATOM 730 CB PHE A 47 8.483 11.653 10.233 1.00 0.00 C ATOM 731 CG PHE A 47 7.945 11.402 11.620 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.598 11.642 11.888 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.790 10.924 12.629 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.088 11.404 13.169 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.281 10.689 13.912 1.00 0.00 C ATOM 736 CZ PHE A 47 6.930 10.927 14.183 1.00 0.00 C ATOM 0 H PHE A 47 6.707 13.272 9.388 1.00 0.00 H new ATOM 0 HA PHE A 47 9.188 13.566 10.920 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.785 11.275 9.486 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.421 11.117 10.093 1.00 0.00 H new ATOM 0 HD1 PHE A 47 5.949 12.011 11.108 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.833 10.737 12.418 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.044 11.588 13.377 1.00 0.00 H new ATOM 0 HE2 PHE A 47 8.932 10.324 14.693 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.536 10.744 15.172 1.00 0.00 H new ATOM 746 N GLN A 48 10.882 13.581 9.072 1.00 0.00 N ATOM 747 CA GLN A 48 11.842 13.808 7.996 1.00 0.00 C ATOM 748 C GLN A 48 13.219 13.286 8.394 1.00 0.00 C ATOM 749 O GLN A 48 13.566 13.260 9.574 1.00 0.00 O ATOM 750 CB GLN A 48 11.932 15.303 7.683 1.00 0.00 C ATOM 751 CG GLN A 48 12.816 15.510 6.452 1.00 0.00 C ATOM 752 CD GLN A 48 12.795 16.976 6.034 1.00 0.00 C ATOM 753 OE1 GLN A 48 12.895 17.866 6.879 1.00 0.00 O ATOM 754 NE2 GLN A 48 12.673 17.282 4.771 1.00 0.00 N ATOM 0 H GLN A 48 11.287 13.588 10.008 1.00 0.00 H new ATOM 0 HA GLN A 48 11.502 13.272 7.109 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.937 15.709 7.502 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.345 15.841 8.536 1.00 0.00 H new ATOM 0 HG2 GLN A 48 13.838 15.201 6.672 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.463 14.885 5.632 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.590 16.543 4.073 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.660 18.260 4.482 1.00 0.00 H new ATOM 763 N SER A 49 13.998 12.870 7.398 1.00 0.00 N ATOM 764 CA SER A 49 15.340 12.349 7.647 1.00 0.00 C ATOM 765 C SER A 49 16.370 13.470 7.575 1.00 0.00 C ATOM 766 O SER A 49 16.085 14.552 7.063 1.00 0.00 O ATOM 767 CB SER A 49 15.680 11.278 6.610 1.00 0.00 C ATOM 768 OG SER A 49 17.030 10.868 6.784 1.00 0.00 O ATOM 0 H SER A 49 13.725 12.883 6.415 1.00 0.00 H new ATOM 0 HA SER A 49 15.363 11.912 8.645 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.011 10.424 6.720 1.00 0.00 H new ATOM 0 HB3 SER A 49 15.534 11.670 5.604 1.00 0.00 H new ATOM 0 HG SER A 49 17.251 10.180 6.122 1.00 0.00 H new ATOM 774 N SER A 50 17.567 13.201 8.092 1.00 0.00 N ATOM 775 CA SER A 50 18.641 14.193 8.082 1.00 0.00 C ATOM 776 C SER A 50 19.465 14.079 6.802 1.00 0.00 C ATOM 777 O SER A 50 20.333 14.911 6.533 1.00 0.00 O ATOM 778 CB SER A 50 19.551 13.988 9.292 1.00 0.00 C ATOM 779 OG SER A 50 18.750 13.785 10.449 1.00 0.00 O ATOM 0 H SER A 50 17.817 12.310 8.521 1.00 0.00 H new ATOM 0 HA SER A 50 18.193 15.186 8.126 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.203 13.129 9.131 1.00 0.00 H new ATOM 0 HB3 SER A 50 20.196 14.856 9.429 1.00 0.00 H new ATOM 0 HG SER A 50 19.329 13.651 11.228 1.00 0.00 H new ATOM 785 N GLU A 51 19.183 13.039 6.014 1.00 0.00 N ATOM 786 CA GLU A 51 19.893 12.810 4.755 1.00 0.00 C ATOM 787 C GLU A 51 18.925 12.881 3.587 1.00 0.00 C ATOM 788 O GLU A 51 17.811 12.359 3.646 1.00 0.00 O ATOM 789 CB GLU A 51 20.576 11.441 4.774 1.00 0.00 C ATOM 790 CG GLU A 51 21.704 11.454 5.806 1.00 0.00 C ATOM 791 CD GLU A 51 22.347 10.074 5.886 1.00 0.00 C ATOM 792 OE1 GLU A 51 21.945 9.211 5.125 1.00 0.00 O ATOM 793 OE2 GLU A 51 23.233 9.903 6.708 1.00 0.00 O1- ATOM 0 H GLU A 51 18.468 12.343 6.226 1.00 0.00 H new ATOM 0 HA GLU A 51 20.651 13.585 4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.852 10.664 5.019 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.973 11.206 3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.452 12.198 5.532 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.313 11.740 6.782 1.00 0.00 H new ATOM 800 N PHE A 52 19.365 13.552 2.530 1.00 0.00 N ATOM 801 CA PHE A 52 18.540 13.724 1.337 1.00 0.00 C ATOM 802 C PHE A 52 18.792 12.581 0.378 1.00 0.00 C ATOM 803 O PHE A 52 19.909 12.078 0.259 1.00 0.00 O ATOM 804 CB PHE A 52 18.848 15.063 0.633 1.00 0.00 C ATOM 805 CG PHE A 52 19.546 15.961 1.597 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.888 15.741 1.819 1.00 0.00 C ATOM 807 CD2 PHE A 52 18.871 16.984 2.250 1.00 0.00 C ATOM 808 CE1 PHE A 52 21.593 16.553 2.710 1.00 0.00 C ATOM 809 CE2 PHE A 52 19.559 17.807 3.148 1.00 0.00 C ATOM 810 CZ PHE A 52 20.927 17.593 3.379 1.00 0.00 C ATOM 0 H PHE A 52 20.286 13.986 2.473 1.00 0.00 H new ATOM 0 HA PHE A 52 17.494 13.731 1.644 1.00 0.00 H new ATOM 0 HB2 PHE A 52 19.471 14.894 -0.245 1.00 0.00 H new ATOM 0 HB3 PHE A 52 17.926 15.527 0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 52 21.395 14.939 1.303 1.00 0.00 H new ATOM 0 HD2 PHE A 52 17.819 17.144 2.065 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.645 16.382 2.884 1.00 0.00 H new ATOM 0 HE2 PHE A 52 19.040 18.603 3.661 1.00 0.00 H new ATOM 0 HZ PHE A 52 21.466 18.226 4.069 1.00 0.00 H new ATOM 820 N PHE A 53 17.731 12.178 -0.291 1.00 0.00 N ATOM 821 CA PHE A 53 17.807 11.072 -1.257 1.00 0.00 C ATOM 822 C PHE A 53 18.002 11.598 -2.690 1.00 0.00 C ATOM 823 O PHE A 53 17.521 12.683 -3.026 1.00 0.00 O ATOM 824 CB PHE A 53 16.536 10.203 -1.194 1.00 0.00 C ATOM 825 CG PHE A 53 15.926 10.324 0.171 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.135 11.430 0.480 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.151 9.339 1.120 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.566 11.549 1.744 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.588 9.459 2.382 1.00 0.00 C ATOM 830 CZ PHE A 53 14.793 10.563 2.699 1.00 0.00 C ATOM 0 H PHE A 53 16.803 12.590 -0.193 1.00 0.00 H new ATOM 0 HA PHE A 53 18.670 10.462 -0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.823 10.523 -1.954 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.781 9.162 -1.405 1.00 0.00 H new ATOM 0 HD1 PHE A 53 14.964 12.195 -0.263 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.762 8.482 0.878 1.00 0.00 H new ATOM 0 HE1 PHE A 53 13.950 12.404 1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.765 8.694 3.124 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.356 10.651 3.683 1.00 0.00 H new ATOM 840 N PRO A 54 18.681 10.855 -3.541 1.00 0.00 N ATOM 841 CA PRO A 54 18.918 11.259 -4.960 1.00 0.00 C ATOM 842 C PRO A 54 17.705 10.970 -5.847 1.00 0.00 C ATOM 843 O PRO A 54 17.705 11.288 -7.035 1.00 0.00 O ATOM 844 CB PRO A 54 20.126 10.412 -5.366 1.00 0.00 C ATOM 845 CG PRO A 54 19.989 9.150 -4.573 1.00 0.00 C ATOM 846 CD PRO A 54 19.305 9.540 -3.253 1.00 0.00 C ATOM 0 HA PRO A 54 19.089 12.330 -5.071 1.00 0.00 H new ATOM 0 HB2 PRO A 54 20.125 10.209 -6.437 1.00 0.00 H new ATOM 0 HB3 PRO A 54 21.062 10.923 -5.139 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.396 8.413 -5.115 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.964 8.700 -4.387 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.560 8.802 -2.957 1.00 0.00 H new ATOM 0 HD3 PRO A 54 20.025 9.611 -2.437 1.00 0.00 H new ATOM 854 N THR A 55 16.681 10.348 -5.263 1.00 0.00 N ATOM 855 CA THR A 55 15.463 9.999 -6.003 1.00 0.00 C ATOM 856 C THR A 55 14.217 10.466 -5.250 1.00 0.00 C ATOM 857 O THR A 55 14.234 10.635 -4.029 1.00 0.00 O ATOM 858 CB THR A 55 15.421 8.470 -6.220 1.00 0.00 C ATOM 859 OG1 THR A 55 16.118 7.834 -5.160 1.00 0.00 O ATOM 860 CG2 THR A 55 16.078 8.088 -7.549 1.00 0.00 C ATOM 0 H THR A 55 16.668 10.075 -4.280 1.00 0.00 H new ATOM 0 HA THR A 55 15.477 10.503 -6.969 1.00 0.00 H new ATOM 0 HB THR A 55 14.380 8.149 -6.241 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.865 7.315 -5.525 1.00 0.00 H new ATOM 0 HG21 THR A 55 16.036 7.007 -7.678 1.00 0.00 H new ATOM 0 HG22 THR A 55 15.548 8.573 -8.369 1.00 0.00 H new ATOM 0 HG23 THR A 55 17.119 8.413 -7.547 1.00 0.00 H new ATOM 868 N LEU A 56 13.146 10.702 -6.008 1.00 0.00 N ATOM 869 CA LEU A 56 11.909 11.182 -5.417 1.00 0.00 C ATOM 870 C LEU A 56 11.234 10.100 -4.577 1.00 0.00 C ATOM 871 O LEU A 56 11.078 10.257 -3.364 1.00 0.00 O ATOM 872 CB LEU A 56 10.962 11.639 -6.524 1.00 0.00 C ATOM 873 CG LEU A 56 10.125 12.809 -6.012 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.165 13.231 -7.098 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.344 12.393 -4.760 1.00 0.00 C ATOM 0 H LEU A 56 13.115 10.569 -7.019 1.00 0.00 H new ATOM 0 HA LEU A 56 12.147 12.018 -4.759 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.530 11.939 -7.405 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.314 10.817 -6.828 1.00 0.00 H new ATOM 0 HG LEU A 56 10.780 13.640 -5.751 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.561 14.067 -6.745 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.726 13.537 -7.981 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.514 12.395 -7.353 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.751 13.236 -4.404 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.683 11.561 -5.003 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.042 12.086 -3.981 1.00 0.00 H new ATOM 887 N LYS A 57 10.795 9.019 -5.222 1.00 0.00 N ATOM 888 CA LYS A 57 10.102 7.949 -4.519 1.00 0.00 C ATOM 889 C LYS A 57 10.947 7.433 -3.367 1.00 0.00 C ATOM 890 O LYS A 57 10.429 7.081 -2.312 1.00 0.00 O ATOM 891 CB LYS A 57 9.837 6.809 -5.504 1.00 0.00 C ATOM 892 CG LYS A 57 8.840 7.255 -6.581 1.00 0.00 C ATOM 893 CD LYS A 57 8.654 6.125 -7.603 1.00 0.00 C ATOM 894 CE LYS A 57 7.724 6.592 -8.726 1.00 0.00 C ATOM 895 NZ LYS A 57 6.352 6.796 -8.180 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.908 8.865 -6.224 1.00 0.00 H new ATOM 0 HA LYS A 57 9.164 8.331 -4.117 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.772 6.498 -5.971 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.444 5.943 -4.971 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.883 7.508 -6.124 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.203 8.154 -7.079 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.620 5.832 -8.016 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.236 5.245 -7.114 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.097 7.520 -9.159 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.703 5.853 -9.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.673 6.863 -8.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.098 5.993 -7.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.327 7.675 -7.625 1.00 0.00 H new ATOM 909 N SER A 58 12.254 7.406 -3.568 1.00 0.00 N ATOM 910 CA SER A 58 13.150 6.937 -2.527 1.00 0.00 C ATOM 911 C SER A 58 12.921 7.730 -1.245 1.00 0.00 C ATOM 912 O SER A 58 13.029 7.192 -0.143 1.00 0.00 O ATOM 913 CB SER A 58 14.590 7.105 -2.985 1.00 0.00 C ATOM 914 OG SER A 58 14.848 6.197 -4.051 1.00 0.00 O ATOM 0 H SER A 58 12.713 7.699 -4.431 1.00 0.00 H new ATOM 0 HA SER A 58 12.952 5.883 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.763 8.130 -3.314 1.00 0.00 H new ATOM 0 HB3 SER A 58 15.273 6.916 -2.157 1.00 0.00 H new ATOM 0 HG SER A 58 15.481 6.602 -4.680 1.00 0.00 H new ATOM 920 N ALA A 59 12.603 9.011 -1.395 1.00 0.00 N ATOM 921 CA ALA A 59 12.357 9.865 -0.238 1.00 0.00 C ATOM 922 C ALA A 59 11.040 9.490 0.443 1.00 0.00 C ATOM 923 O ALA A 59 10.950 9.465 1.671 1.00 0.00 O ATOM 924 CB ALA A 59 12.311 11.322 -0.682 1.00 0.00 C ATOM 0 H ALA A 59 12.510 9.478 -2.297 1.00 0.00 H new ATOM 0 HA ALA A 59 13.167 9.724 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.127 11.960 0.182 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.263 11.594 -1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.510 11.456 -1.409 1.00 0.00 H new ATOM 930 N GLU A 60 10.028 9.194 -0.368 1.00 0.00 N ATOM 931 CA GLU A 60 8.718 8.811 0.158 1.00 0.00 C ATOM 932 C GLU A 60 8.825 7.514 0.954 1.00 0.00 C ATOM 933 O GLU A 60 8.215 7.371 2.012 1.00 0.00 O ATOM 934 CB GLU A 60 7.737 8.612 -0.998 1.00 0.00 C ATOM 935 CG GLU A 60 7.430 9.963 -1.648 1.00 0.00 C ATOM 936 CD GLU A 60 6.533 9.764 -2.865 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.207 8.626 -3.156 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.182 10.755 -3.485 1.00 0.00 O1- ATOM 0 H GLU A 60 10.087 9.211 -1.386 1.00 0.00 H new ATOM 0 HA GLU A 60 8.360 9.605 0.814 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.161 7.930 -1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.817 8.155 -0.633 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.940 10.619 -0.928 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.358 10.452 -1.946 1.00 0.00 H new ATOM 945 N HIS A 61 9.605 6.569 0.435 1.00 0.00 N ATOM 946 CA HIS A 61 9.779 5.285 1.103 1.00 0.00 C ATOM 947 C HIS A 61 10.458 5.467 2.460 1.00 0.00 C ATOM 948 O HIS A 61 9.993 4.946 3.474 1.00 0.00 O ATOM 949 CB HIS A 61 10.633 4.366 0.231 1.00 0.00 C ATOM 950 CG HIS A 61 9.972 4.190 -1.108 1.00 0.00 C ATOM 951 ND1 HIS A 61 10.691 3.862 -2.247 1.00 0.00 N ATOM 952 CD2 HIS A 61 8.664 4.299 -1.508 1.00 0.00 C ATOM 953 CE1 HIS A 61 9.819 3.786 -3.269 1.00 0.00 C ATOM 954 NE2 HIS A 61 8.570 4.044 -2.874 1.00 0.00 N ATOM 0 H HIS A 61 10.122 6.668 -0.439 1.00 0.00 H new ATOM 0 HA HIS A 61 8.796 4.842 1.260 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.629 4.790 0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.758 3.398 0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 61 7.834 4.545 -0.862 1.00 0.00 H new ATOM 0 HE1 HIS A 61 10.096 3.546 -4.285 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.728 4.053 -3.449 1.00 0.00 H new ATOM 962 N ALA A 62 11.559 6.212 2.469 1.00 0.00 N ATOM 963 CA ALA A 62 12.300 6.462 3.703 1.00 0.00 C ATOM 964 C ALA A 62 11.488 7.330 4.660 1.00 0.00 C ATOM 965 O ALA A 62 11.561 7.167 5.877 1.00 0.00 O ATOM 966 CB ALA A 62 13.630 7.149 3.389 1.00 0.00 C ATOM 0 H ALA A 62 11.958 6.652 1.640 1.00 0.00 H new ATOM 0 HA ALA A 62 12.492 5.502 4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.174 7.330 4.316 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.226 6.509 2.738 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.440 8.098 2.888 1.00 0.00 H new ATOM 972 N ALA A 63 10.726 8.266 4.099 1.00 0.00 N ATOM 973 CA ALA A 63 9.918 9.170 4.912 1.00 0.00 C ATOM 974 C ALA A 63 8.950 8.387 5.792 1.00 0.00 C ATOM 975 O ALA A 63 8.852 8.633 6.993 1.00 0.00 O ATOM 976 CB ALA A 63 9.124 10.106 4.000 1.00 0.00 C ATOM 0 H ALA A 63 10.651 8.417 3.093 1.00 0.00 H new ATOM 0 HA ALA A 63 10.585 9.748 5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.521 10.781 4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.813 10.687 3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.472 9.518 3.354 1.00 0.00 H new ATOM 982 N ALA A 64 8.239 7.445 5.190 1.00 0.00 N ATOM 983 CA ALA A 64 7.285 6.635 5.933 1.00 0.00 C ATOM 984 C ALA A 64 8.001 5.702 6.912 1.00 0.00 C ATOM 985 O ALA A 64 7.476 5.407 7.979 1.00 0.00 O ATOM 986 CB ALA A 64 6.421 5.821 4.971 1.00 0.00 C ATOM 0 H ALA A 64 8.303 7.224 4.196 1.00 0.00 H new ATOM 0 HA ALA A 64 6.646 7.306 6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.712 5.219 5.539 1.00 0.00 H new ATOM 0 HB2 ALA A 64 5.877 6.496 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.057 5.166 4.376 1.00 0.00 H new ATOM 992 N LYS A 65 9.191 5.227 6.538 1.00 0.00 N ATOM 993 CA LYS A 65 9.948 4.311 7.392 1.00 0.00 C ATOM 994 C LYS A 65 10.163 4.896 8.786 1.00 0.00 C ATOM 995 O LYS A 65 9.981 4.209 9.790 1.00 0.00 O ATOM 996 CB LYS A 65 11.304 4.029 6.747 1.00 0.00 C ATOM 997 CG LYS A 65 12.049 2.972 7.564 1.00 0.00 C ATOM 998 CD LYS A 65 13.371 2.634 6.875 1.00 0.00 C ATOM 999 CE LYS A 65 14.097 1.553 7.677 1.00 0.00 C ATOM 1000 NZ LYS A 65 14.517 2.112 8.994 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.648 5.460 5.656 1.00 0.00 H new ATOM 0 HA LYS A 65 9.376 3.389 7.496 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.166 3.682 5.723 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.892 4.945 6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.236 3.342 8.572 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.438 2.075 7.662 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.186 2.286 5.859 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.993 3.526 6.799 1.00 0.00 H new ATOM 0 HE2 LYS A 65 13.443 0.694 7.826 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.968 1.199 7.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 15.255 1.508 9.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 14.891 3.073 8.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 13.698 2.146 9.634 1.00 0.00 H new ATOM 1014 N ILE A 66 10.547 6.160 8.853 1.00 0.00 N ATOM 1015 CA ILE A 66 10.764 6.800 10.138 1.00 0.00 C ATOM 1016 C ILE A 66 9.430 7.084 10.829 1.00 0.00 C ATOM 1017 O ILE A 66 9.333 7.045 12.054 1.00 0.00 O ATOM 1018 CB ILE A 66 11.550 8.095 9.943 1.00 0.00 C ATOM 1019 CG1 ILE A 66 10.885 8.944 8.856 1.00 0.00 C ATOM 1020 CG2 ILE A 66 12.982 7.764 9.524 1.00 0.00 C ATOM 1021 CD1 ILE A 66 11.565 10.312 8.778 1.00 0.00 C ATOM 0 H ILE A 66 10.713 6.757 8.043 1.00 0.00 H new ATOM 0 HA ILE A 66 11.340 6.128 10.774 1.00 0.00 H new ATOM 0 HB ILE A 66 11.563 8.653 10.879 1.00 0.00 H new ATOM 0 HG12 ILE A 66 10.954 8.438 7.893 1.00 0.00 H new ATOM 0 HG13 ILE A 66 9.824 9.067 9.076 1.00 0.00 H new ATOM 0 HG21 ILE A 66 13.543 8.688 9.385 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.458 7.163 10.299 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.967 7.204 8.589 1.00 0.00 H new ATOM 0 HD11 ILE A 66 11.088 10.912 8.003 1.00 0.00 H new ATOM 0 HD12 ILE A 66 11.472 10.820 9.738 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.620 10.181 8.537 1.00 0.00 H new ATOM 1033 N ALA A 67 8.409 7.394 10.033 1.00 0.00 N ATOM 1034 CA ALA A 67 7.087 7.708 10.581 1.00 0.00 C ATOM 1035 C ALA A 67 6.415 6.472 11.180 1.00 0.00 C ATOM 1036 O ALA A 67 5.935 6.498 12.316 1.00 0.00 O ATOM 1037 CB ALA A 67 6.197 8.274 9.479 1.00 0.00 C ATOM 0 H ALA A 67 8.468 7.435 9.016 1.00 0.00 H new ATOM 0 HA ALA A 67 7.223 8.442 11.375 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.214 8.507 9.889 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.647 9.182 9.078 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.093 7.538 8.682 1.00 0.00 H new ATOM 1043 N VAL A 68 6.381 5.396 10.404 1.00 0.00 N ATOM 1044 CA VAL A 68 5.761 4.154 10.853 1.00 0.00 C ATOM 1045 C VAL A 68 6.511 3.597 12.055 1.00 0.00 C ATOM 1046 O VAL A 68 5.918 2.972 12.934 1.00 0.00 O ATOM 1047 CB VAL A 68 5.758 3.121 9.720 1.00 0.00 C ATOM 1048 CG1 VAL A 68 7.189 2.669 9.419 1.00 0.00 C ATOM 1049 CG2 VAL A 68 4.924 1.910 10.142 1.00 0.00 C ATOM 0 H VAL A 68 6.774 5.357 9.463 1.00 0.00 H new ATOM 0 HA VAL A 68 4.732 4.366 11.142 1.00 0.00 H new ATOM 0 HB VAL A 68 5.330 3.573 8.825 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.177 1.935 8.613 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.787 3.529 9.118 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.624 2.220 10.312 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.920 1.173 9.339 1.00 0.00 H new ATOM 0 HG22 VAL A 68 5.355 1.466 11.039 1.00 0.00 H new ATOM 0 HG23 VAL A 68 3.902 2.227 10.349 1.00 0.00 H new ATOM 1059 N ALA A 69 7.819 3.830 12.092 1.00 0.00 N ATOM 1060 CA ALA A 69 8.640 3.353 13.197 1.00 0.00 C ATOM 1061 C ALA A 69 8.313 4.113 14.480 1.00 0.00 C ATOM 1062 O ALA A 69 8.436 3.577 15.579 1.00 0.00 O ATOM 1063 CB ALA A 69 10.121 3.519 12.855 1.00 0.00 C ATOM 0 H ALA A 69 8.330 4.343 11.374 1.00 0.00 H new ATOM 0 HA ALA A 69 8.424 2.297 13.357 1.00 0.00 H new ATOM 0 HB1 ALA A 69 10.729 3.160 13.686 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.354 2.943 11.959 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.337 4.572 12.676 1.00 0.00 H new ATOM 1069 N SER A 70 7.902 5.369 14.329 1.00 0.00 N ATOM 1070 CA SER A 70 7.561 6.195 15.482 1.00 0.00 C ATOM 1071 C SER A 70 6.308 5.666 16.175 1.00 0.00 C ATOM 1072 O SER A 70 6.235 5.618 17.404 1.00 0.00 O ATOM 1073 CB SER A 70 7.335 7.641 15.033 1.00 0.00 C ATOM 1074 OG SER A 70 8.453 8.067 14.266 1.00 0.00 O ATOM 0 H SER A 70 7.798 5.834 13.427 1.00 0.00 H new ATOM 0 HA SER A 70 8.388 6.159 16.191 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.423 7.713 14.441 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.204 8.289 15.900 1.00 0.00 H new ATOM 0 HG SER A 70 8.283 8.964 13.910 1.00 0.00 H new