USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 434 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 3 TYR OH : rot 30:sc= -3.62! USER MOD Set 1.2: A 45 TYR OH : rot 62:sc= -0.419 USER MOD Single : A 2 THR OG1 : rot 70:sc= 0.0147 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0335 X(o=-0.034,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.927 K(o=-0.93,f=-1.5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -100:sc= -1.23 USER MOD Single : A 44 THR OG1 : rot 1:sc= 0.621 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc=-0.00551 USER MOD Single : A 55 THR OG1 : rot 180:sc= -1.74! USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 4.171 -13.632 -0.582 1.00 0.00 N ATOM 18 CA THR A 2 4.782 -12.469 -1.212 1.00 0.00 C ATOM 19 C THR A 2 3.716 -11.482 -1.674 1.00 0.00 C ATOM 20 O THR A 2 2.837 -11.824 -2.465 1.00 0.00 O ATOM 21 CB THR A 2 5.646 -12.896 -2.398 1.00 0.00 C ATOM 22 OG1 THR A 2 6.359 -11.792 -2.925 1.00 0.00 O ATOM 23 CG2 THR A 2 4.852 -13.517 -3.529 1.00 0.00 C ATOM 0 HA THR A 2 5.414 -11.977 -0.473 1.00 0.00 H new ATOM 0 HB THR A 2 6.326 -13.649 -2.000 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.049 -11.514 -2.287 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.528 -13.797 -4.337 1.00 0.00 H new ATOM 0 HG22 THR A 2 4.334 -14.405 -3.166 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.122 -12.797 -3.899 1.00 0.00 H new ATOM 31 N TYR A 3 3.796 -10.258 -1.174 1.00 0.00 N ATOM 32 CA TYR A 3 2.832 -9.222 -1.534 1.00 0.00 C ATOM 33 C TYR A 3 3.470 -8.163 -2.425 1.00 0.00 C ATOM 34 O TYR A 3 4.672 -7.908 -2.343 1.00 0.00 O ATOM 35 CB TYR A 3 2.271 -8.553 -0.282 1.00 0.00 C ATOM 36 CG TYR A 3 1.128 -9.297 0.359 1.00 0.00 C ATOM 37 CD1 TYR A 3 1.117 -10.684 0.425 1.00 0.00 C ATOM 38 CD2 TYR A 3 0.052 -8.605 0.897 1.00 0.00 C ATOM 39 CE1 TYR A 3 0.064 -11.361 1.010 1.00 0.00 C ATOM 40 CE2 TYR A 3 -1.004 -9.273 1.485 1.00 0.00 C ATOM 41 CZ TYR A 3 -0.993 -10.652 1.538 1.00 0.00 C ATOM 42 OH TYR A 3 -2.044 -11.322 2.119 1.00 0.00 O ATOM 0 H TYR A 3 4.516 -9.955 -0.518 1.00 0.00 H new ATOM 0 HA TYR A 3 2.023 -9.704 -2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.073 -8.444 0.448 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.936 -7.548 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.944 -11.242 0.013 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.040 -7.526 0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.069 -12.440 1.053 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.833 -8.720 1.901 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.722 -12.163 2.505 1.00 0.00 H new ATOM 52 N LYS A 4 2.648 -7.537 -3.266 1.00 0.00 N ATOM 53 CA LYS A 4 3.124 -6.493 -4.169 1.00 0.00 C ATOM 54 C LYS A 4 2.210 -5.269 -4.111 1.00 0.00 C ATOM 55 O LYS A 4 0.988 -5.396 -4.055 1.00 0.00 O ATOM 56 CB LYS A 4 3.203 -7.023 -5.603 1.00 0.00 C ATOM 57 CG LYS A 4 4.491 -6.647 -6.318 1.00 0.00 C ATOM 58 CD LYS A 4 4.873 -7.683 -7.362 1.00 0.00 C ATOM 59 CE LYS A 4 6.152 -7.296 -8.089 1.00 0.00 C ATOM 60 NZ LYS A 4 6.101 -7.653 -9.534 1.00 0.00 N ATOM 0 H LYS A 4 1.650 -7.735 -3.340 1.00 0.00 H new ATOM 0 HA LYS A 4 4.122 -6.195 -3.848 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.110 -8.109 -5.586 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.356 -6.639 -6.171 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.372 -5.675 -6.796 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.297 -6.548 -5.590 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.005 -8.653 -6.882 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.062 -7.791 -8.082 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.318 -6.224 -7.986 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.000 -7.796 -7.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.991 -7.373 -9.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.969 -8.680 -9.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.307 -7.156 -9.987 1.00 0.00 H new ATOM 74 N LEU A 5 2.817 -4.084 -4.117 1.00 0.00 N ATOM 75 CA LEU A 5 2.066 -2.832 -4.058 1.00 0.00 C ATOM 76 C LEU A 5 2.321 -1.964 -5.268 1.00 0.00 C ATOM 77 O LEU A 5 3.445 -1.868 -5.759 1.00 0.00 O ATOM 78 CB LEU A 5 2.453 -1.997 -2.834 1.00 0.00 C ATOM 79 CG LEU A 5 1.547 -0.785 -2.569 1.00 0.00 C ATOM 80 CD1 LEU A 5 0.078 -1.168 -2.649 1.00 0.00 C ATOM 81 CD2 LEU A 5 1.864 -0.156 -1.221 1.00 0.00 C ATOM 0 H LEU A 5 3.829 -3.965 -4.162 1.00 0.00 H new ATOM 0 HA LEU A 5 1.018 -3.127 -4.011 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.442 -2.641 -1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.477 -1.647 -2.960 1.00 0.00 H new ATOM 0 HG LEU A 5 1.745 -0.047 -3.347 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.538 -0.290 -2.457 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.143 -1.556 -3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.140 -1.933 -1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.210 0.700 -1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.707 -0.890 -0.431 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.903 0.174 -1.209 1.00 0.00 H new ATOM 93 N ILE A 6 1.280 -1.281 -5.702 1.00 0.00 N ATOM 94 CA ILE A 6 1.396 -0.356 -6.803 1.00 0.00 C ATOM 95 C ILE A 6 0.657 0.927 -6.446 1.00 0.00 C ATOM 96 O ILE A 6 -0.554 0.917 -6.230 1.00 0.00 O ATOM 97 CB ILE A 6 0.837 -0.942 -8.118 1.00 0.00 C ATOM 98 CG1 ILE A 6 1.558 -2.246 -8.467 1.00 0.00 C ATOM 99 CG2 ILE A 6 0.972 0.064 -9.254 1.00 0.00 C ATOM 100 CD1 ILE A 6 1.156 -3.415 -7.595 1.00 0.00 C ATOM 0 H ILE A 6 0.343 -1.352 -5.305 1.00 0.00 H new ATOM 0 HA ILE A 6 2.454 -0.153 -6.970 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.222 -1.158 -7.977 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.356 -2.495 -9.509 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.633 -2.091 -8.379 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.573 -0.368 -10.172 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.416 0.969 -9.007 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.024 0.312 -9.397 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.708 -4.304 -7.901 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.384 -3.187 -6.554 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.087 -3.597 -7.701 1.00 0.00 H new ATOM 112 N LEU A 7 1.396 2.027 -6.351 1.00 0.00 N ATOM 113 CA LEU A 7 0.806 3.305 -5.978 1.00 0.00 C ATOM 114 C LEU A 7 0.690 4.244 -7.170 1.00 0.00 C ATOM 115 O LEU A 7 1.617 4.374 -7.969 1.00 0.00 O ATOM 116 CB LEU A 7 1.632 3.960 -4.870 1.00 0.00 C ATOM 117 CG LEU A 7 2.022 3.025 -3.724 1.00 0.00 C ATOM 118 CD1 LEU A 7 3.159 2.107 -4.145 1.00 0.00 C ATOM 119 CD2 LEU A 7 2.411 3.826 -2.493 1.00 0.00 C ATOM 0 H LEU A 7 2.400 2.059 -6.527 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.202 3.110 -5.613 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.540 4.373 -5.309 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.067 4.797 -4.461 1.00 0.00 H new ATOM 0 HG LEU A 7 1.158 2.408 -3.475 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.422 1.450 -3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.845 1.507 -4.999 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.026 2.706 -4.422 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.685 3.145 -1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.259 4.468 -2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.568 4.440 -2.177 1.00 0.00 H new ATOM 131 N ASN A 8 -0.460 4.900 -7.274 1.00 0.00 N ATOM 132 CA ASN A 8 -0.709 5.838 -8.363 1.00 0.00 C ATOM 133 C ASN A 8 -1.347 7.118 -7.834 1.00 0.00 C ATOM 134 O ASN A 8 -2.463 7.096 -7.314 1.00 0.00 O ATOM 135 CB ASN A 8 -1.610 5.198 -9.422 1.00 0.00 C ATOM 136 CG ASN A 8 -0.880 4.951 -10.727 1.00 0.00 C ATOM 137 OD1 ASN A 8 -0.753 3.811 -11.175 1.00 0.00 O ATOM 138 ND2 ASN A 8 -0.393 6.021 -11.345 1.00 0.00 N ATOM 0 H ASN A 8 -1.235 4.800 -6.618 1.00 0.00 H new ATOM 0 HA ASN A 8 0.247 6.091 -8.822 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.999 4.253 -9.042 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.468 5.845 -9.605 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.109 5.916 -12.227 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.521 6.947 -10.938 1.00 0.00 H new ATOM 145 N LEU A 9 -0.633 8.232 -7.963 1.00 0.00 N ATOM 146 CA LEU A 9 -1.136 9.516 -7.489 1.00 0.00 C ATOM 147 C LEU A 9 -1.168 10.550 -8.618 1.00 0.00 C ATOM 148 O LEU A 9 -2.106 11.340 -8.714 1.00 0.00 O ATOM 149 CB LEU A 9 -0.286 10.016 -6.304 1.00 0.00 C ATOM 150 CG LEU A 9 0.897 10.924 -6.665 1.00 0.00 C ATOM 151 CD1 LEU A 9 0.471 12.385 -6.714 1.00 0.00 C ATOM 152 CD2 LEU A 9 2.032 10.734 -5.668 1.00 0.00 C ATOM 0 H LEU A 9 0.292 8.271 -8.390 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.161 9.377 -7.145 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.937 10.556 -5.617 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.097 9.149 -5.765 1.00 0.00 H new ATOM 0 HG LEU A 9 1.250 10.643 -7.657 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.329 13.006 -6.972 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.308 12.512 -7.466 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.086 12.685 -5.739 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.865 11.384 -5.936 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.683 10.986 -4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.362 9.695 -5.686 1.00 0.00 H new ATOM 213 N LYS A 13 4.285 6.003 -10.671 1.00 0.00 N ATOM 214 CA LYS A 13 3.984 4.660 -10.188 1.00 0.00 C ATOM 215 C LYS A 13 5.067 4.177 -9.230 1.00 0.00 C ATOM 216 O LYS A 13 6.243 4.104 -9.585 1.00 0.00 O ATOM 217 CB LYS A 13 3.865 3.683 -11.375 1.00 0.00 C ATOM 218 CG LYS A 13 5.152 3.549 -12.178 1.00 0.00 C ATOM 219 CD LYS A 13 4.948 2.691 -13.415 1.00 0.00 C ATOM 220 CE LYS A 13 4.711 1.235 -13.056 1.00 0.00 C ATOM 221 NZ LYS A 13 5.944 0.416 -13.191 1.00 0.00 N ATOM 0 HA LYS A 13 3.035 4.694 -9.654 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.575 2.701 -11.001 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.067 4.021 -12.036 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.503 4.538 -12.473 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.929 3.109 -11.552 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.098 3.069 -13.984 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.823 2.769 -14.060 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.344 1.170 -12.032 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.933 0.826 -13.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.735 -0.570 -12.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.281 0.455 -14.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.680 0.789 -12.558 1.00 0.00 H new ATOM 235 N GLU A 14 4.657 3.842 -8.014 1.00 0.00 N ATOM 236 CA GLU A 14 5.584 3.356 -6.998 1.00 0.00 C ATOM 237 C GLU A 14 5.319 1.884 -6.695 1.00 0.00 C ATOM 238 O GLU A 14 4.220 1.382 -6.932 1.00 0.00 O ATOM 239 CB GLU A 14 5.459 4.190 -5.719 1.00 0.00 C ATOM 240 CG GLU A 14 6.583 5.197 -5.539 1.00 0.00 C ATOM 241 CD GLU A 14 6.082 6.629 -5.491 1.00 0.00 C ATOM 242 OE1 GLU A 14 5.229 6.931 -4.631 1.00 0.00 O ATOM 243 OE2 GLU A 14 6.544 7.446 -6.314 1.00 0.00 O ATOM 0 H GLU A 14 3.686 3.898 -7.706 1.00 0.00 H new ATOM 0 HA GLU A 14 6.599 3.455 -7.382 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.506 4.719 -5.732 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.440 3.521 -4.859 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.122 4.974 -4.618 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.294 5.092 -6.358 1.00 0.00 H new ATOM 250 N GLU A 15 6.331 1.192 -6.179 1.00 0.00 N ATOM 251 CA GLU A 15 6.198 -0.224 -5.855 1.00 0.00 C ATOM 252 C GLU A 15 6.504 -0.495 -4.384 1.00 0.00 C ATOM 253 O GLU A 15 7.169 0.298 -3.716 1.00 0.00 O ATOM 254 CB GLU A 15 7.126 -1.055 -6.743 1.00 0.00 C ATOM 255 CG GLU A 15 6.708 -1.075 -8.203 1.00 0.00 C ATOM 256 CD GLU A 15 7.718 -1.778 -9.090 1.00 0.00 C ATOM 257 OE1 GLU A 15 7.630 -3.017 -9.224 1.00 0.00 O ATOM 258 OE2 GLU A 15 8.594 -1.090 -9.643 1.00 0.00 O ATOM 0 H GLU A 15 7.249 1.588 -5.977 1.00 0.00 H new ATOM 0 HA GLU A 15 5.163 -0.512 -6.040 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.139 -0.659 -6.668 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.156 -2.078 -6.368 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.742 -1.572 -8.294 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.574 -0.051 -8.553 1.00 0.00 H new ATOM 265 N ALA A 16 6.020 -1.633 -3.894 1.00 0.00 N ATOM 266 CA ALA A 16 6.234 -2.041 -2.516 1.00 0.00 C ATOM 267 C ALA A 16 5.916 -3.523 -2.369 1.00 0.00 C ATOM 268 O ALA A 16 4.987 -4.029 -2.991 1.00 0.00 O ATOM 269 CB ALA A 16 5.359 -1.217 -1.565 1.00 0.00 C ATOM 0 H ALA A 16 5.470 -2.294 -4.443 1.00 0.00 H new ATOM 0 HA ALA A 16 7.278 -1.867 -2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.535 -1.539 -0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.610 -0.161 -1.663 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.309 -1.365 -1.817 1.00 0.00 H new ATOM 275 N ILE A 17 6.686 -4.211 -1.550 1.00 0.00 N ATOM 276 CA ILE A 17 6.474 -5.636 -1.331 1.00 0.00 C ATOM 277 C ILE A 17 6.612 -6.000 0.134 1.00 0.00 C ATOM 278 O ILE A 17 7.422 -5.422 0.859 1.00 0.00 O ATOM 279 CB ILE A 17 7.454 -6.505 -2.139 1.00 0.00 C ATOM 280 CG1 ILE A 17 8.864 -5.903 -2.124 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.958 -6.673 -3.568 1.00 0.00 C ATOM 282 CD1 ILE A 17 9.728 -6.391 -0.979 1.00 0.00 C ATOM 0 H ILE A 17 7.464 -3.812 -1.024 1.00 0.00 H new ATOM 0 HA ILE A 17 5.458 -5.837 -1.670 1.00 0.00 H new ATOM 0 HB ILE A 17 7.504 -7.488 -1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.359 -6.139 -3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.784 -4.817 -2.069 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.661 -7.290 -4.127 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.980 -7.155 -3.559 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.877 -5.695 -4.042 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.709 -5.920 -1.037 1.00 0.00 H new ATOM 0 HD12 ILE A 17 9.257 -6.131 -0.031 1.00 0.00 H new ATOM 0 HD13 ILE A 17 9.840 -7.473 -1.044 1.00 0.00 H new ATOM 294 N LYS A 18 5.807 -6.962 0.569 1.00 0.00 N ATOM 295 CA LYS A 18 5.833 -7.402 1.955 1.00 0.00 C ATOM 296 C LYS A 18 5.635 -8.911 2.061 1.00 0.00 C ATOM 297 O LYS A 18 4.624 -9.450 1.613 1.00 0.00 O ATOM 298 CB LYS A 18 4.755 -6.661 2.747 1.00 0.00 C ATOM 299 CG LYS A 18 4.683 -5.186 2.400 1.00 0.00 C ATOM 300 CD LYS A 18 5.859 -4.403 2.970 1.00 0.00 C ATOM 301 CE LYS A 18 6.094 -3.117 2.191 1.00 0.00 C ATOM 302 NZ LYS A 18 7.136 -2.265 2.829 1.00 0.00 N ATOM 0 H LYS A 18 5.130 -7.450 -0.018 1.00 0.00 H new ATOM 0 HA LYS A 18 6.812 -7.170 2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.787 -7.123 2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.954 -6.770 3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.662 -5.070 1.316 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.751 -4.769 2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.669 -4.167 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.758 -5.019 2.940 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.397 -3.360 1.172 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.161 -2.559 2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.267 -1.399 2.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.836 -2.012 3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.034 -2.788 2.872 1.00 0.00 H new ATOM 316 N GLU A 19 6.614 -9.588 2.654 1.00 0.00 N ATOM 317 CA GLU A 19 6.552 -11.030 2.818 1.00 0.00 C ATOM 318 C GLU A 19 5.852 -11.407 4.120 1.00 0.00 C ATOM 319 O GLU A 19 6.347 -11.118 5.208 1.00 0.00 O ATOM 320 CB GLU A 19 7.962 -11.623 2.793 1.00 0.00 C ATOM 321 CG GLU A 19 8.049 -12.963 2.074 1.00 0.00 C ATOM 322 CD GLU A 19 8.489 -12.821 0.630 1.00 0.00 C ATOM 323 OE1 GLU A 19 7.698 -12.298 -0.183 1.00 0.00 O ATOM 324 OE2 GLU A 19 9.626 -13.229 0.313 1.00 0.00 O ATOM 0 H GLU A 19 7.459 -9.157 3.028 1.00 0.00 H new ATOM 0 HA GLU A 19 5.974 -11.439 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.636 -10.916 2.308 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.313 -11.747 3.818 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.750 -13.610 2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.076 -13.453 2.107 1.00 0.00 H new ATOM 331 N ALA A 20 4.703 -12.064 4.000 1.00 0.00 N ATOM 332 CA ALA A 20 3.936 -12.483 5.168 1.00 0.00 C ATOM 333 C ALA A 20 2.678 -13.244 4.762 1.00 0.00 C ATOM 334 O ALA A 20 2.385 -13.398 3.575 1.00 0.00 O ATOM 335 CB ALA A 20 3.574 -11.285 6.022 1.00 0.00 C ATOM 0 H ALA A 20 4.282 -12.318 3.106 1.00 0.00 H new ATOM 0 HA ALA A 20 4.562 -13.157 5.753 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.002 -11.616 6.889 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.485 -10.788 6.356 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.974 -10.588 5.436 1.00 0.00 H new ATOM 341 N VAL A 21 1.939 -13.722 5.759 1.00 0.00 N ATOM 342 CA VAL A 21 0.706 -14.459 5.516 1.00 0.00 C ATOM 343 C VAL A 21 -0.515 -13.621 5.888 1.00 0.00 C ATOM 344 O VAL A 21 -1.583 -13.766 5.295 1.00 0.00 O ATOM 345 CB VAL A 21 0.677 -15.778 6.311 1.00 0.00 C ATOM 346 CG1 VAL A 21 0.716 -15.518 7.808 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.546 -16.608 5.939 1.00 0.00 C ATOM 0 H VAL A 21 2.175 -13.611 6.745 1.00 0.00 H new ATOM 0 HA VAL A 21 0.674 -14.687 4.451 1.00 0.00 H new ATOM 0 HB VAL A 21 1.569 -16.346 6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.694 -16.467 8.343 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.630 -14.980 8.060 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.148 -14.920 8.096 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.545 -17.535 6.513 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.451 -16.043 6.163 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.518 -16.841 4.874 1.00 0.00 H new ATOM 357 N ASP A 22 -0.339 -12.752 6.870 1.00 0.00 N ATOM 358 CA ASP A 22 -1.414 -11.883 7.323 1.00 0.00 C ATOM 359 C ASP A 22 -1.526 -10.663 6.419 1.00 0.00 C ATOM 360 O ASP A 22 -0.847 -9.658 6.627 1.00 0.00 O ATOM 361 CB ASP A 22 -1.173 -11.444 8.769 1.00 0.00 C ATOM 362 CG ASP A 22 -1.864 -12.350 9.771 1.00 0.00 C ATOM 363 OD1 ASP A 22 -3.111 -12.330 9.828 1.00 0.00 O ATOM 364 OD2 ASP A 22 -1.155 -13.078 10.498 1.00 0.00 O ATOM 0 H ASP A 22 0.541 -12.629 7.371 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.349 -12.441 7.278 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.102 -11.435 8.969 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.530 -10.423 8.900 1.00 0.00 H new ATOM 369 N ALA A 23 -2.381 -10.768 5.409 1.00 0.00 N ATOM 370 CA ALA A 23 -2.591 -9.684 4.450 1.00 0.00 C ATOM 371 C ALA A 23 -2.683 -8.325 5.139 1.00 0.00 C ATOM 372 O ALA A 23 -2.148 -7.331 4.648 1.00 0.00 O ATOM 373 CB ALA A 23 -3.845 -9.945 3.631 1.00 0.00 C ATOM 0 H ALA A 23 -2.945 -11.599 5.230 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.726 -9.658 3.787 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.991 -9.132 2.920 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.737 -10.885 3.090 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.707 -10.006 4.295 1.00 0.00 H new ATOM 379 N GLY A 24 -3.364 -8.287 6.280 1.00 0.00 N ATOM 380 CA GLY A 24 -3.511 -7.044 7.012 1.00 0.00 C ATOM 381 C GLY A 24 -2.174 -6.417 7.367 1.00 0.00 C ATOM 382 O GLY A 24 -2.074 -5.204 7.557 1.00 0.00 O ATOM 0 H GLY A 24 -3.816 -9.094 6.710 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.091 -6.341 6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.076 -7.229 7.926 1.00 0.00 H new ATOM 386 N ILE A 25 -1.141 -7.247 7.451 1.00 0.00 N ATOM 387 CA ILE A 25 0.195 -6.766 7.779 1.00 0.00 C ATOM 388 C ILE A 25 0.784 -5.980 6.612 1.00 0.00 C ATOM 389 O ILE A 25 1.431 -4.948 6.810 1.00 0.00 O ATOM 390 CB ILE A 25 1.144 -7.932 8.153 1.00 0.00 C ATOM 391 CG1 ILE A 25 0.723 -8.563 9.484 1.00 0.00 C ATOM 392 CG2 ILE A 25 2.588 -7.449 8.237 1.00 0.00 C ATOM 393 CD1 ILE A 25 0.618 -7.570 10.620 1.00 0.00 C ATOM 0 H ILE A 25 -1.203 -8.253 7.297 1.00 0.00 H new ATOM 0 HA ILE A 25 0.100 -6.110 8.644 1.00 0.00 H new ATOM 0 HB ILE A 25 1.076 -8.687 7.370 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.240 -9.056 9.354 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.443 -9.336 9.754 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.236 -8.285 8.501 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.893 -7.044 7.272 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.668 -6.673 8.998 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.316 -8.089 11.530 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.586 -7.094 10.778 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.123 -6.810 10.372 1.00 0.00 H new ATOM 405 N ALA A 26 0.564 -6.467 5.395 1.00 0.00 N ATOM 406 CA ALA A 26 1.087 -5.792 4.217 1.00 0.00 C ATOM 407 C ALA A 26 0.424 -4.438 4.019 1.00 0.00 C ATOM 408 O ALA A 26 1.104 -3.441 3.781 1.00 0.00 O ATOM 409 CB ALA A 26 0.928 -6.637 2.968 1.00 0.00 C ATOM 0 H ALA A 26 0.033 -7.316 5.202 1.00 0.00 H new ATOM 0 HA ALA A 26 2.152 -5.637 4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.330 -6.098 2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.468 -7.576 3.093 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.129 -6.846 2.802 1.00 0.00 H new ATOM 415 N GLU A 27 -0.904 -4.394 4.122 1.00 0.00 N ATOM 416 CA GLU A 27 -1.616 -3.127 3.953 1.00 0.00 C ATOM 417 C GLU A 27 -1.072 -2.105 4.941 1.00 0.00 C ATOM 418 O GLU A 27 -1.022 -0.910 4.652 1.00 0.00 O ATOM 419 CB GLU A 27 -3.130 -3.277 4.140 1.00 0.00 C ATOM 420 CG GLU A 27 -3.519 -3.802 5.503 1.00 0.00 C ATOM 421 CD GLU A 27 -4.967 -4.245 5.567 1.00 0.00 C ATOM 422 OE1 GLU A 27 -5.346 -5.153 4.797 1.00 0.00 O ATOM 423 OE2 GLU A 27 -5.724 -3.684 6.388 1.00 0.00 O ATOM 0 H GLU A 27 -1.498 -5.200 4.317 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.450 -2.790 2.930 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.605 -2.309 3.983 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.518 -3.950 3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.874 -4.642 5.762 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.347 -3.026 6.249 1.00 0.00 H new ATOM 430 N LYS A 28 -0.643 -2.592 6.106 1.00 0.00 N ATOM 431 CA LYS A 28 -0.077 -1.726 7.130 1.00 0.00 C ATOM 432 C LYS A 28 1.219 -1.099 6.629 1.00 0.00 C ATOM 433 O LYS A 28 1.517 0.055 6.934 1.00 0.00 O ATOM 434 CB LYS A 28 0.183 -2.511 8.415 1.00 0.00 C ATOM 435 CG LYS A 28 -1.070 -3.129 9.010 1.00 0.00 C ATOM 436 CD LYS A 28 -1.557 -2.355 10.226 1.00 0.00 C ATOM 437 CE LYS A 28 -3.006 -1.923 10.068 1.00 0.00 C ATOM 438 NZ LYS A 28 -3.948 -2.909 10.667 1.00 0.00 N ATOM 0 H LYS A 28 -0.678 -3.579 6.360 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.794 -0.934 7.347 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.906 -3.301 8.209 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.637 -1.848 9.151 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.857 -3.154 8.256 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.867 -4.162 9.293 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.456 -2.974 11.117 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.929 -1.477 10.375 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.149 -0.951 10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.235 -1.799 9.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.925 -2.578 10.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.830 -3.830 10.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.747 -3.008 11.683 1.00 0.00 H new ATOM 452 N TYR A 29 1.978 -1.865 5.846 1.00 0.00 N ATOM 453 CA TYR A 29 3.237 -1.373 5.287 1.00 0.00 C ATOM 454 C TYR A 29 3.002 -0.629 4.007 1.00 0.00 C ATOM 455 O TYR A 29 3.690 0.338 3.681 1.00 0.00 O ATOM 456 CB TYR A 29 4.193 -2.511 4.996 1.00 0.00 C ATOM 457 CG TYR A 29 5.218 -2.655 6.094 1.00 0.00 C ATOM 458 CD1 TYR A 29 5.806 -1.512 6.620 1.00 0.00 C ATOM 459 CD2 TYR A 29 5.591 -3.885 6.613 1.00 0.00 C ATOM 460 CE1 TYR A 29 6.727 -1.578 7.622 1.00 0.00 C ATOM 461 CE2 TYR A 29 6.526 -3.967 7.628 1.00 0.00 C ATOM 462 CZ TYR A 29 7.092 -2.809 8.131 1.00 0.00 C ATOM 463 OH TYR A 29 8.023 -2.884 9.143 1.00 0.00 O ATOM 0 H TYR A 29 1.745 -2.823 5.585 1.00 0.00 H new ATOM 0 HA TYR A 29 3.671 -0.708 6.033 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.635 -3.441 4.892 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.696 -2.333 4.046 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.526 -0.547 6.225 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.147 -4.788 6.221 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.168 -0.674 8.015 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.813 -4.929 8.026 1.00 0.00 H new ATOM 0 HH TYR A 29 8.166 -3.822 9.387 1.00 0.00 H new ATOM 473 N PHE A 30 2.016 -1.095 3.293 1.00 0.00 N ATOM 474 CA PHE A 30 1.643 -0.509 2.046 1.00 0.00 C ATOM 475 C PHE A 30 1.115 0.880 2.335 1.00 0.00 C ATOM 476 O PHE A 30 1.428 1.840 1.634 1.00 0.00 O ATOM 477 CB PHE A 30 0.594 -1.399 1.385 1.00 0.00 C ATOM 478 CG PHE A 30 1.123 -2.738 0.918 1.00 0.00 C ATOM 479 CD1 PHE A 30 2.474 -2.968 0.709 1.00 0.00 C ATOM 480 CD2 PHE A 30 0.245 -3.750 0.638 1.00 0.00 C ATOM 481 CE1 PHE A 30 2.922 -4.180 0.232 1.00 0.00 C ATOM 482 CE2 PHE A 30 0.681 -4.966 0.149 1.00 0.00 C ATOM 483 CZ PHE A 30 2.025 -5.177 -0.056 1.00 0.00 C ATOM 0 H PHE A 30 1.448 -1.897 3.566 1.00 0.00 H new ATOM 0 HA PHE A 30 2.486 -0.426 1.359 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.220 -1.568 2.090 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.171 -0.870 0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.186 -2.185 0.923 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.811 -3.594 0.803 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.979 -4.345 0.085 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.030 -5.748 -0.072 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.372 -6.124 -0.442 1.00 0.00 H new ATOM 493 N LYS A 31 0.360 0.977 3.424 1.00 0.00 N ATOM 494 CA LYS A 31 -0.163 2.251 3.872 1.00 0.00 C ATOM 495 C LYS A 31 0.949 3.008 4.590 1.00 0.00 C ATOM 496 O LYS A 31 0.915 4.234 4.694 1.00 0.00 O ATOM 497 CB LYS A 31 -1.377 2.062 4.792 1.00 0.00 C ATOM 498 CG LYS A 31 -1.031 1.539 6.181 1.00 0.00 C ATOM 499 CD LYS A 31 -2.282 1.189 6.972 1.00 0.00 C ATOM 500 CE LYS A 31 -2.956 2.433 7.531 1.00 0.00 C ATOM 501 NZ LYS A 31 -3.126 2.357 9.008 1.00 0.00 N ATOM 0 H LYS A 31 0.099 0.184 4.010 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.502 2.825 3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.894 3.016 4.893 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.074 1.370 4.318 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.397 0.657 6.091 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.456 2.291 6.721 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.981 0.653 6.330 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.020 0.517 7.790 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.362 3.312 7.279 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.930 2.561 7.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.589 3.224 9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.714 1.533 9.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.194 2.261 9.460 1.00 0.00 H new ATOM 515 N LEU A 32 1.959 2.262 5.065 1.00 0.00 N ATOM 516 CA LEU A 32 3.097 2.882 5.745 1.00 0.00 C ATOM 517 C LEU A 32 3.920 3.677 4.737 1.00 0.00 C ATOM 518 O LEU A 32 4.264 4.838 4.972 1.00 0.00 O ATOM 519 CB LEU A 32 3.967 1.836 6.452 1.00 0.00 C ATOM 520 CG LEU A 32 4.395 2.211 7.872 1.00 0.00 C ATOM 521 CD1 LEU A 32 3.187 2.276 8.793 1.00 0.00 C ATOM 522 CD2 LEU A 32 5.417 1.217 8.396 1.00 0.00 C ATOM 0 H LEU A 32 2.008 1.246 4.991 1.00 0.00 H new ATOM 0 HA LEU A 32 2.717 3.557 6.512 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.420 0.894 6.489 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.860 1.662 5.852 1.00 0.00 H new ATOM 0 HG LEU A 32 4.857 3.198 7.846 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.510 2.544 9.799 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.488 3.027 8.424 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.695 1.304 8.817 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.712 1.497 9.407 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.980 0.219 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.294 1.221 7.748 1.00 0.00 H new ATOM 534 N ILE A 33 4.210 3.053 3.596 1.00 0.00 N ATOM 535 CA ILE A 33 4.966 3.712 2.547 1.00 0.00 C ATOM 536 C ILE A 33 4.048 4.551 1.665 1.00 0.00 C ATOM 537 O ILE A 33 4.452 5.592 1.156 1.00 0.00 O ATOM 538 CB ILE A 33 5.734 2.706 1.666 1.00 0.00 C ATOM 539 CG1 ILE A 33 6.581 3.443 0.620 1.00 0.00 C ATOM 540 CG2 ILE A 33 4.769 1.742 0.991 1.00 0.00 C ATOM 541 CD1 ILE A 33 7.270 4.684 1.152 1.00 0.00 C ATOM 0 H ILE A 33 3.931 2.096 3.381 1.00 0.00 H new ATOM 0 HA ILE A 33 5.691 4.357 3.043 1.00 0.00 H new ATOM 0 HB ILE A 33 6.403 2.130 2.305 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.335 2.759 0.230 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.943 3.724 -0.217 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.329 1.040 0.373 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.212 1.193 1.751 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.074 2.302 0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.849 5.149 0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.522 5.388 1.515 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.936 4.408 1.970 1.00 0.00 H new ATOM 553 N ALA A 34 2.808 4.102 1.492 1.00 0.00 N ATOM 554 CA ALA A 34 1.851 4.841 0.677 1.00 0.00 C ATOM 555 C ALA A 34 1.647 6.237 1.249 1.00 0.00 C ATOM 556 O ALA A 34 1.400 7.194 0.514 1.00 0.00 O ATOM 557 CB ALA A 34 0.527 4.097 0.596 1.00 0.00 C ATOM 0 H ALA A 34 2.446 3.240 1.900 1.00 0.00 H new ATOM 0 HA ALA A 34 2.250 4.932 -0.333 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.173 4.665 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.688 3.116 0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.116 3.975 1.598 1.00 0.00 H new ATOM 563 N ASN A 35 1.774 6.346 2.568 1.00 0.00 N ATOM 564 CA ASN A 35 1.625 7.624 3.250 1.00 0.00 C ATOM 565 C ASN A 35 2.942 8.391 3.218 1.00 0.00 C ATOM 566 O ASN A 35 2.956 9.619 3.139 1.00 0.00 O ATOM 567 CB ASN A 35 1.176 7.407 4.697 1.00 0.00 C ATOM 568 CG ASN A 35 0.948 8.713 5.433 1.00 0.00 C ATOM 569 OD1 ASN A 35 1.110 9.795 4.868 1.00 0.00 O ATOM 570 ND2 ASN A 35 0.568 8.617 6.703 1.00 0.00 N ATOM 0 H ASN A 35 1.980 5.561 3.186 1.00 0.00 H new ATOM 0 HA ASN A 35 0.863 8.208 2.734 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.256 6.823 4.705 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.930 6.822 5.225 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.398 9.461 7.250 1.00 0.00 H new ATOM 0 HD22 ASN A 35 0.446 7.699 7.131 1.00 0.00 H new ATOM 577 N ALA A 36 4.049 7.652 3.268 1.00 0.00 N ATOM 578 CA ALA A 36 5.374 8.261 3.233 1.00 0.00 C ATOM 579 C ALA A 36 5.732 8.699 1.816 1.00 0.00 C ATOM 580 O ALA A 36 6.350 9.744 1.616 1.00 0.00 O ATOM 581 CB ALA A 36 6.416 7.290 3.768 1.00 0.00 C ATOM 0 H ALA A 36 4.053 6.634 3.333 1.00 0.00 H new ATOM 0 HA ALA A 36 5.361 9.146 3.870 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.400 7.758 3.736 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.173 7.026 4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.423 6.389 3.155 1.00 0.00 H new ATOM 587 N LYS A 37 5.331 7.894 0.836 1.00 0.00 N ATOM 588 CA LYS A 37 5.602 8.204 -0.568 1.00 0.00 C ATOM 589 C LYS A 37 4.426 8.950 -1.194 1.00 0.00 C ATOM 590 O LYS A 37 4.589 10.043 -1.736 1.00 0.00 O ATOM 591 CB LYS A 37 5.898 6.938 -1.385 1.00 0.00 C ATOM 592 CG LYS A 37 7.321 6.430 -1.224 1.00 0.00 C ATOM 593 CD LYS A 37 8.230 6.962 -2.319 1.00 0.00 C ATOM 594 CE LYS A 37 9.678 7.027 -1.858 1.00 0.00 C ATOM 595 NZ LYS A 37 10.372 8.238 -2.373 1.00 0.00 N ATOM 0 H LYS A 37 4.819 7.025 0.985 1.00 0.00 H new ATOM 0 HA LYS A 37 6.487 8.840 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.204 6.152 -1.086 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.711 7.144 -2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.708 6.731 -0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.324 5.340 -1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.155 6.322 -3.198 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.897 7.956 -2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.712 7.025 -0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.206 6.135 -2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.356 8.244 -2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.362 8.228 -3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.884 9.090 -2.031 1.00 0.00 H new ATOM 609 N THR A 38 3.243 8.346 -1.119 1.00 0.00 N ATOM 610 CA THR A 38 2.037 8.945 -1.680 1.00 0.00 C ATOM 611 C THR A 38 1.305 9.786 -0.637 1.00 0.00 C ATOM 612 O THR A 38 1.890 10.183 0.372 1.00 0.00 O ATOM 613 CB THR A 38 1.110 7.856 -2.224 1.00 0.00 C ATOM 614 OG1 THR A 38 1.820 6.649 -2.439 1.00 0.00 O ATOM 615 CG2 THR A 38 0.446 8.236 -3.530 1.00 0.00 C ATOM 0 H THR A 38 3.094 7.440 -0.674 1.00 0.00 H new ATOM 0 HA THR A 38 2.334 9.601 -2.498 1.00 0.00 H new ATOM 0 HB THR A 38 0.339 7.728 -1.464 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.037 6.562 -3.391 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.198 7.421 -3.861 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.152 9.136 -3.386 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.209 8.425 -4.285 1.00 0.00 H new ATOM 623 N VAL A 39 0.024 10.058 -0.883 1.00 0.00 N ATOM 624 CA VAL A 39 -0.776 10.855 0.039 1.00 0.00 C ATOM 625 C VAL A 39 -2.070 10.142 0.423 1.00 0.00 C ATOM 626 O VAL A 39 -2.356 9.962 1.608 1.00 0.00 O ATOM 627 CB VAL A 39 -1.116 12.239 -0.552 1.00 0.00 C ATOM 628 CG1 VAL A 39 0.083 13.169 -0.450 1.00 0.00 C ATOM 629 CG2 VAL A 39 -1.581 12.115 -1.996 1.00 0.00 C ATOM 0 H VAL A 39 -0.479 9.738 -1.711 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.168 10.992 0.933 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.934 12.666 0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.174 14.141 -0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.362 13.289 0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.921 12.744 -1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.814 13.104 -2.389 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.790 11.663 -2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.472 11.488 -2.039 1.00 0.00 H new ATOM 639 N GLU A 40 -2.854 9.736 -0.576 1.00 0.00 N ATOM 640 CA GLU A 40 -4.115 9.044 -0.327 1.00 0.00 C ATOM 641 C GLU A 40 -4.937 8.917 -1.605 1.00 0.00 C ATOM 642 O GLU A 40 -4.965 9.825 -2.435 1.00 0.00 O ATOM 643 CB GLU A 40 -4.935 9.777 0.740 1.00 0.00 C ATOM 644 CG GLU A 40 -4.883 11.291 0.617 1.00 0.00 C ATOM 645 CD GLU A 40 -6.122 11.963 1.172 1.00 0.00 C ATOM 646 OE1 GLU A 40 -6.425 11.756 2.366 1.00 0.00 O ATOM 647 OE2 GLU A 40 -6.790 12.697 0.414 1.00 0.00 O ATOM 0 H GLU A 40 -2.637 9.875 -1.563 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.873 8.044 0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.973 9.451 0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.572 9.489 1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.005 11.665 1.143 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.766 11.563 -0.432 1.00 0.00 H new ATOM 654 N GLY A 41 -5.609 7.782 -1.744 1.00 0.00 N ATOM 655 CA GLY A 41 -6.437 7.536 -2.913 1.00 0.00 C ATOM 656 C GLY A 41 -7.344 6.334 -2.722 1.00 0.00 C ATOM 657 O GLY A 41 -7.585 5.910 -1.592 1.00 0.00 O ATOM 0 H GLY A 41 -5.596 7.021 -1.064 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.043 8.418 -3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -5.799 7.375 -3.782 1.00 0.00 H new ATOM 661 N VAL A 42 -7.843 5.776 -3.822 1.00 0.00 N ATOM 662 CA VAL A 42 -8.717 4.610 -3.747 1.00 0.00 C ATOM 663 C VAL A 42 -7.895 3.348 -3.518 1.00 0.00 C ATOM 664 O VAL A 42 -7.224 2.854 -4.425 1.00 0.00 O ATOM 665 CB VAL A 42 -9.569 4.445 -5.021 1.00 0.00 C ATOM 666 CG1 VAL A 42 -10.710 5.452 -5.034 1.00 0.00 C ATOM 667 CG2 VAL A 42 -8.710 4.588 -6.268 1.00 0.00 C ATOM 0 H VAL A 42 -7.659 6.109 -4.768 1.00 0.00 H new ATOM 0 HA VAL A 42 -9.393 4.767 -2.907 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.996 3.442 -5.019 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.301 5.321 -5.941 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.344 5.295 -4.162 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.303 6.463 -5.009 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.333 4.468 -7.155 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.248 5.575 -6.280 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.933 3.824 -6.264 1.00 0.00 H new ATOM 677 N TRP A 43 -7.936 2.849 -2.288 1.00 0.00 N ATOM 678 CA TRP A 43 -7.189 1.672 -1.901 1.00 0.00 C ATOM 679 C TRP A 43 -7.909 0.387 -2.308 1.00 0.00 C ATOM 680 O TRP A 43 -9.103 0.224 -2.053 1.00 0.00 O ATOM 681 CB TRP A 43 -6.995 1.720 -0.392 1.00 0.00 C ATOM 682 CG TRP A 43 -5.680 2.313 0.028 1.00 0.00 C ATOM 683 CD1 TRP A 43 -5.407 3.645 0.199 1.00 0.00 C ATOM 684 CD2 TRP A 43 -4.458 1.617 0.324 1.00 0.00 C ATOM 685 NE1 TRP A 43 -4.101 3.816 0.580 1.00 0.00 N ATOM 686 CE2 TRP A 43 -3.499 2.591 0.666 1.00 0.00 C ATOM 687 CE3 TRP A 43 -4.070 0.269 0.338 1.00 0.00 C ATOM 688 CZ2 TRP A 43 -2.195 2.260 1.014 1.00 0.00 C ATOM 689 CZ3 TRP A 43 -2.769 -0.040 0.685 1.00 0.00 C ATOM 690 CH2 TRP A 43 -1.853 0.948 1.018 1.00 0.00 C ATOM 0 H TRP A 43 -8.491 3.254 -1.534 1.00 0.00 H new ATOM 0 HA TRP A 43 -6.227 1.667 -2.413 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -7.804 2.301 0.051 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -7.072 0.709 0.008 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -6.118 4.445 0.054 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.651 4.712 0.769 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.773 -0.510 0.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.477 3.024 1.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.458 -1.074 0.697 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.846 0.666 1.286 1.00 0.00 H new ATOM 701 N THR A 44 -7.170 -0.523 -2.936 1.00 0.00 N ATOM 702 CA THR A 44 -7.727 -1.798 -3.377 1.00 0.00 C ATOM 703 C THR A 44 -6.677 -2.904 -3.301 1.00 0.00 C ATOM 704 O THR A 44 -5.484 -2.652 -3.474 1.00 0.00 O ATOM 705 CB THR A 44 -8.261 -1.679 -4.806 1.00 0.00 C ATOM 706 OG1 THR A 44 -7.310 -1.049 -5.645 1.00 0.00 O ATOM 707 CG2 THR A 44 -9.551 -0.892 -4.899 1.00 0.00 C ATOM 0 H THR A 44 -6.181 -0.400 -3.152 1.00 0.00 H new ATOM 0 HA THR A 44 -8.550 -2.057 -2.712 1.00 0.00 H new ATOM 0 HB THR A 44 -8.455 -2.702 -5.129 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.508 -0.833 -5.125 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.875 -0.846 -5.939 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.320 -1.381 -4.301 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.389 0.119 -4.524 1.00 0.00 H new ATOM 715 N TYR A 45 -7.125 -4.130 -3.046 1.00 0.00 N ATOM 716 CA TYR A 45 -6.216 -5.273 -2.954 1.00 0.00 C ATOM 717 C TYR A 45 -6.803 -6.499 -3.648 1.00 0.00 C ATOM 718 O TYR A 45 -8.007 -6.748 -3.586 1.00 0.00 O ATOM 719 CB TYR A 45 -5.888 -5.596 -1.487 1.00 0.00 C ATOM 720 CG TYR A 45 -5.328 -6.987 -1.272 1.00 0.00 C ATOM 721 CD1 TYR A 45 -4.023 -7.296 -1.637 1.00 0.00 C ATOM 722 CD2 TYR A 45 -6.104 -7.990 -0.706 1.00 0.00 C ATOM 723 CE1 TYR A 45 -3.509 -8.563 -1.443 1.00 0.00 C ATOM 724 CE2 TYR A 45 -5.597 -9.259 -0.508 1.00 0.00 C ATOM 725 CZ TYR A 45 -4.299 -9.541 -0.878 1.00 0.00 C ATOM 726 OH TYR A 45 -3.790 -10.805 -0.683 1.00 0.00 O ATOM 0 H TYR A 45 -8.108 -4.359 -2.900 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.291 -5.002 -3.463 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.169 -4.865 -1.117 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -6.793 -5.484 -0.890 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.401 -6.533 -2.080 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.122 -7.774 -0.416 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.493 -8.786 -1.733 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.214 -10.027 -0.065 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.033 -10.761 -0.062 1.00 0.00 H new ATOM 736 N LYS A 46 -5.936 -7.266 -4.302 1.00 0.00 N ATOM 737 CA LYS A 46 -6.354 -8.474 -5.003 1.00 0.00 C ATOM 738 C LYS A 46 -5.784 -9.713 -4.320 1.00 0.00 C ATOM 739 O LYS A 46 -4.611 -9.742 -3.945 1.00 0.00 O ATOM 740 CB LYS A 46 -5.903 -8.427 -6.464 1.00 0.00 C ATOM 741 CG LYS A 46 -4.422 -8.118 -6.635 1.00 0.00 C ATOM 742 CD LYS A 46 -4.203 -6.859 -7.457 1.00 0.00 C ATOM 743 CE LYS A 46 -3.820 -7.189 -8.890 1.00 0.00 C ATOM 744 NZ LYS A 46 -3.190 -6.029 -9.579 1.00 0.00 N ATOM 0 H LYS A 46 -4.937 -7.071 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.442 -8.528 -4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.122 -9.386 -6.934 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -6.486 -7.672 -6.992 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.960 -7.998 -5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.928 -8.960 -7.120 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.112 -6.257 -7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.419 -6.256 -6.999 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.130 -8.033 -8.896 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.708 -7.499 -9.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.944 -6.296 -10.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.857 -5.231 -9.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.328 -5.748 -9.069 1.00 0.00 H new ATOM 758 N ASP A 47 -6.617 -10.734 -4.162 1.00 0.00 N ATOM 759 CA ASP A 47 -6.194 -11.976 -3.523 1.00 0.00 C ATOM 760 C ASP A 47 -5.645 -12.958 -4.551 1.00 0.00 C ATOM 761 O ASP A 47 -4.792 -13.783 -4.239 1.00 0.00 O ATOM 762 CB ASP A 47 -7.361 -12.613 -2.766 1.00 0.00 C ATOM 763 CG ASP A 47 -6.958 -13.886 -2.047 1.00 0.00 C ATOM 764 OD1 ASP A 47 -5.876 -13.893 -1.427 1.00 0.00 O ATOM 765 OD2 ASP A 47 -7.729 -14.866 -2.102 1.00 0.00 O ATOM 0 H ASP A 47 -7.590 -10.727 -4.467 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.401 -11.736 -2.815 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.754 -11.899 -2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.167 -12.834 -3.466 1.00 0.00 H new ATOM 770 N GLU A 48 -6.146 -12.860 -5.778 1.00 0.00 N ATOM 771 CA GLU A 48 -5.713 -13.741 -6.859 1.00 0.00 C ATOM 772 C GLU A 48 -4.192 -13.806 -6.941 1.00 0.00 C ATOM 773 O GLU A 48 -3.631 -14.834 -7.310 1.00 0.00 O ATOM 774 CB GLU A 48 -6.284 -13.258 -8.194 1.00 0.00 C ATOM 775 CG GLU A 48 -7.681 -13.784 -8.485 1.00 0.00 C ATOM 776 CD GLU A 48 -8.681 -12.673 -8.734 1.00 0.00 C ATOM 777 OE1 GLU A 48 -8.396 -11.795 -9.573 1.00 0.00 O ATOM 778 OE2 GLU A 48 -9.752 -12.684 -8.090 1.00 0.00 O ATOM 0 H GLU A 48 -6.854 -12.178 -6.050 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.088 -14.742 -6.647 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.307 -12.168 -8.197 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.615 -13.564 -8.998 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.645 -14.438 -9.357 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.019 -14.391 -7.645 1.00 0.00 H new ATOM 785 N ILE A 49 -3.529 -12.707 -6.598 1.00 0.00 N ATOM 786 CA ILE A 49 -2.073 -12.650 -6.640 1.00 0.00 C ATOM 787 C ILE A 49 -1.500 -11.859 -5.468 1.00 0.00 C ATOM 788 O ILE A 49 -0.326 -11.491 -5.476 1.00 0.00 O ATOM 789 CB ILE A 49 -1.570 -12.024 -7.958 1.00 0.00 C ATOM 790 CG1 ILE A 49 -2.331 -10.739 -8.273 1.00 0.00 C ATOM 791 CG2 ILE A 49 -1.697 -13.022 -9.101 1.00 0.00 C ATOM 792 CD1 ILE A 49 -3.762 -10.957 -8.723 1.00 0.00 C ATOM 0 H ILE A 49 -3.977 -11.844 -6.288 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.726 -13.681 -6.574 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.517 -11.770 -7.838 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -2.334 -10.105 -7.386 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.796 -10.195 -9.052 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.338 -12.566 -10.024 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.102 -13.908 -8.879 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.742 -13.308 -9.220 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.230 -9.994 -8.926 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.770 -11.563 -9.629 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.316 -11.471 -7.938 1.00 0.00 H new ATOM 804 N LYS A 50 -2.329 -11.599 -4.459 1.00 0.00 N ATOM 805 CA LYS A 50 -1.894 -10.849 -3.281 1.00 0.00 C ATOM 806 C LYS A 50 -1.140 -9.582 -3.681 1.00 0.00 C ATOM 807 O LYS A 50 0.087 -9.520 -3.585 1.00 0.00 O ATOM 808 CB LYS A 50 -1.008 -11.724 -2.391 1.00 0.00 C ATOM 809 CG LYS A 50 -1.500 -13.152 -2.260 1.00 0.00 C ATOM 810 CD LYS A 50 -1.572 -13.595 -0.807 1.00 0.00 C ATOM 811 CE LYS A 50 -2.189 -14.977 -0.671 1.00 0.00 C ATOM 812 NZ LYS A 50 -1.151 -16.035 -0.548 1.00 0.00 N ATOM 0 H LYS A 50 -3.305 -11.896 -4.433 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.784 -10.556 -2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.004 -11.733 -2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.950 -11.276 -1.399 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.486 -13.240 -2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.835 -13.817 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.570 -13.600 -0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.160 -12.876 -0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.838 -15.001 0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.816 -15.182 -1.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.611 -16.963 -0.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.547 -16.029 -1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.568 -15.853 0.294 1.00 0.00 H new ATOM 826 N THR A 51 -1.880 -8.575 -4.132 1.00 0.00 N ATOM 827 CA THR A 51 -1.276 -7.315 -4.547 1.00 0.00 C ATOM 828 C THR A 51 -2.172 -6.131 -4.206 1.00 0.00 C ATOM 829 O THR A 51 -3.354 -6.110 -4.549 1.00 0.00 O ATOM 830 CB THR A 51 -0.985 -7.338 -6.051 1.00 0.00 C ATOM 831 OG1 THR A 51 -0.062 -8.366 -6.367 1.00 0.00 O ATOM 832 CG2 THR A 51 -0.418 -6.035 -6.577 1.00 0.00 C ATOM 0 H THR A 51 -2.896 -8.607 -4.219 1.00 0.00 H new ATOM 0 HA THR A 51 -0.340 -7.197 -4.002 1.00 0.00 H new ATOM 0 HB THR A 51 -1.950 -7.511 -6.527 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.110 -8.366 -7.332 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.236 -6.123 -7.648 1.00 0.00 H new ATOM 0 HG22 THR A 51 -1.129 -5.229 -6.395 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.520 -5.814 -6.067 1.00 0.00 H new ATOM 840 N PHE A 52 -1.591 -5.143 -3.533 1.00 0.00 N ATOM 841 CA PHE A 52 -2.323 -3.945 -3.146 1.00 0.00 C ATOM 842 C PHE A 52 -2.077 -2.828 -4.151 1.00 0.00 C ATOM 843 O PHE A 52 -0.975 -2.678 -4.675 1.00 0.00 O ATOM 844 CB PHE A 52 -1.904 -3.505 -1.745 1.00 0.00 C ATOM 845 CG PHE A 52 -2.913 -3.827 -0.682 1.00 0.00 C ATOM 846 CD1 PHE A 52 -2.886 -5.051 -0.031 1.00 0.00 C ATOM 847 CD2 PHE A 52 -3.885 -2.906 -0.332 1.00 0.00 C ATOM 848 CE1 PHE A 52 -3.813 -5.348 0.949 1.00 0.00 C ATOM 849 CE2 PHE A 52 -4.816 -3.198 0.647 1.00 0.00 C ATOM 850 CZ PHE A 52 -4.779 -4.421 1.289 1.00 0.00 C ATOM 0 H PHE A 52 -0.613 -5.150 -3.244 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.389 -4.171 -3.136 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.958 -3.984 -1.492 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.726 -2.430 -1.750 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.133 -5.779 -0.293 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.916 -1.948 -0.830 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.783 -6.305 1.449 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.571 -2.472 0.910 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.504 -4.652 2.055 1.00 0.00 H new ATOM 860 N THR A 53 -3.117 -2.060 -4.429 1.00 0.00 N ATOM 861 CA THR A 53 -3.016 -0.963 -5.389 1.00 0.00 C ATOM 862 C THR A 53 -3.854 0.244 -4.973 1.00 0.00 C ATOM 863 O THR A 53 -4.986 0.099 -4.511 1.00 0.00 O ATOM 864 CB THR A 53 -3.451 -1.439 -6.776 1.00 0.00 C ATOM 865 OG1 THR A 53 -2.742 -2.606 -7.150 1.00 0.00 O ATOM 866 CG2 THR A 53 -3.237 -0.404 -7.859 1.00 0.00 C ATOM 0 H THR A 53 -4.039 -2.171 -4.008 1.00 0.00 H new ATOM 0 HA THR A 53 -1.973 -0.649 -5.415 1.00 0.00 H new ATOM 0 HB THR A 53 -4.520 -1.636 -6.692 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.035 -2.896 -8.039 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.566 -0.806 -8.817 1.00 0.00 H new ATOM 0 HG22 THR A 53 -3.812 0.492 -7.625 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.178 -0.151 -7.916 1.00 0.00 H new ATOM 874 N VAL A 54 -3.296 1.437 -5.168 1.00 0.00 N ATOM 875 CA VAL A 54 -3.999 2.678 -4.845 1.00 0.00 C ATOM 876 C VAL A 54 -4.084 3.582 -6.076 1.00 0.00 C ATOM 877 O VAL A 54 -3.064 3.949 -6.658 1.00 0.00 O ATOM 878 CB VAL A 54 -3.341 3.435 -3.652 1.00 0.00 C ATOM 879 CG1 VAL A 54 -2.669 4.737 -4.098 1.00 0.00 C ATOM 880 CG2 VAL A 54 -4.390 3.728 -2.583 1.00 0.00 C ATOM 0 H VAL A 54 -2.359 1.571 -5.548 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.008 2.406 -4.535 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.564 2.791 -3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.224 5.231 -3.234 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.892 4.514 -4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.413 5.394 -4.549 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.924 4.257 -1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.181 4.346 -3.009 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.815 2.791 -2.224 1.00 0.00 H new ATOM 890 N THR A 55 -5.303 3.929 -6.471 1.00 0.00 N ATOM 891 CA THR A 55 -5.514 4.783 -7.637 1.00 0.00 C ATOM 892 C THR A 55 -5.776 6.230 -7.222 1.00 0.00 C ATOM 893 O THR A 55 -6.653 6.501 -6.402 1.00 0.00 O ATOM 894 CB THR A 55 -6.680 4.258 -8.480 1.00 0.00 C ATOM 895 OG1 THR A 55 -7.105 2.989 -8.016 1.00 0.00 O ATOM 896 CG2 THR A 55 -6.341 4.118 -9.948 1.00 0.00 C ATOM 0 H THR A 55 -6.160 3.634 -6.003 1.00 0.00 H new ATOM 0 HA THR A 55 -4.604 4.760 -8.237 1.00 0.00 H new ATOM 0 HB THR A 55 -7.470 5.002 -8.374 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.851 2.672 -8.567 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.210 3.742 -10.488 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.057 5.090 -10.350 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.511 3.421 -10.065 1.00 0.00 H new ATOM 904 N GLU A 56 -5.005 7.153 -7.799 1.00 0.00 N ATOM 905 CA GLU A 56 -5.136 8.581 -7.504 1.00 0.00 C ATOM 906 C GLU A 56 -5.408 8.830 -6.021 1.00 0.00 C ATOM 907 O GLU A 56 -6.595 8.871 -5.635 1.00 0.00 O ATOM 908 CB GLU A 56 -6.246 9.206 -8.355 1.00 0.00 C ATOM 909 CG GLU A 56 -7.549 8.423 -8.348 1.00 0.00 C ATOM 910 CD GLU A 56 -8.598 9.037 -9.254 1.00 0.00 C ATOM 911 OE1 GLU A 56 -8.902 10.237 -9.084 1.00 0.00 O ATOM 912 OE2 GLU A 56 -9.115 8.319 -10.136 1.00 0.00 O ATOM 913 OXT GLU A 56 -4.430 8.980 -5.259 1.00 0.00 O ATOM 0 H GLU A 56 -4.277 6.934 -8.479 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.186 9.054 -7.753 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.440 10.216 -7.995 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.894 9.296 -9.383 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.355 7.398 -8.664 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.935 8.375 -7.330 1.00 0.00 H new