USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 387 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 Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 82:sc= 0.046 USER MOD Single : A 17 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.2) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.452 K(o=-0.45,f=-6.5!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.64) USER MOD Single : A 47 HIS : no HD1:sc= -0.0543 K(o=-0.054,f=-0.77) USER MOD Single : A 60 GLN : amide:sc= -0.944 K(o=-0.94,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.193 X(o=-0.19,f=-0.28) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 9.197 -2.165 -5.079 1.00 0.00 N ATOM 67 CA GLN A 8 9.139 -1.239 -3.955 1.00 0.00 C ATOM 68 C GLN A 8 8.130 -1.709 -2.913 1.00 0.00 C ATOM 69 O GLN A 8 6.921 -1.570 -3.098 1.00 0.00 O ATOM 70 CB GLN A 8 8.772 0.164 -4.441 1.00 0.00 C ATOM 71 CG GLN A 8 9.957 0.953 -4.975 1.00 0.00 C ATOM 72 CD GLN A 8 10.262 0.637 -6.426 1.00 0.00 C ATOM 73 OE1 GLN A 8 11.218 -0.076 -6.730 1.00 0.00 O ATOM 74 NE2 GLN A 8 9.448 1.168 -7.331 1.00 0.00 N ATOM 0 HA GLN A 8 10.125 -1.209 -3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.018 0.082 -5.224 1.00 0.00 H new ATOM 0 HB3 GLN A 8 8.319 0.717 -3.618 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.754 2.019 -4.874 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.836 0.737 -4.368 1.00 0.00 H new ATOM 0 HE21 GLN A 8 8.667 1.753 -7.034 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.603 0.990 -8.323 1.00 0.00 H new ATOM 83 N TYR A 9 8.634 -2.266 -1.817 1.00 0.00 N ATOM 84 CA TYR A 9 7.776 -2.759 -0.746 1.00 0.00 C ATOM 85 C TYR A 9 7.786 -1.805 0.444 1.00 0.00 C ATOM 86 O TYR A 9 8.837 -1.302 0.842 1.00 0.00 O ATOM 87 CB TYR A 9 8.229 -4.151 -0.302 1.00 0.00 C ATOM 88 CG TYR A 9 8.622 -5.055 -1.449 1.00 0.00 C ATOM 89 CD1 TYR A 9 7.672 -5.517 -2.352 1.00 0.00 C ATOM 90 CD2 TYR A 9 9.943 -5.446 -1.630 1.00 0.00 C ATOM 91 CE1 TYR A 9 8.027 -6.343 -3.401 1.00 0.00 C ATOM 92 CE2 TYR A 9 10.306 -6.271 -2.677 1.00 0.00 C ATOM 93 CZ TYR A 9 9.345 -6.718 -3.559 1.00 0.00 C ATOM 94 OH TYR A 9 9.702 -7.540 -4.603 1.00 0.00 O ATOM 0 H TYR A 9 9.632 -2.387 -1.647 1.00 0.00 H new ATOM 0 HA TYR A 9 6.758 -2.820 -1.130 1.00 0.00 H new ATOM 0 HB2 TYR A 9 9.076 -4.049 0.376 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.425 -4.623 0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.639 -5.225 -2.232 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.699 -5.099 -0.941 1.00 0.00 H new ATOM 0 HE1 TYR A 9 7.276 -6.693 -4.094 1.00 0.00 H new ATOM 0 HE2 TYR A 9 11.338 -6.564 -2.804 1.00 0.00 H new ATOM 0 HH TYR A 9 10.667 -7.708 -4.572 1.00 0.00 H new ATOM 104 N PHE A 10 6.608 -1.561 1.008 1.00 0.00 N ATOM 105 CA PHE A 10 6.480 -0.667 2.153 1.00 0.00 C ATOM 106 C PHE A 10 5.648 -1.313 3.257 1.00 0.00 C ATOM 107 O PHE A 10 4.784 -2.149 2.991 1.00 0.00 O ATOM 108 CB PHE A 10 5.841 0.655 1.725 1.00 0.00 C ATOM 109 CG PHE A 10 6.793 1.583 1.028 1.00 0.00 C ATOM 110 CD1 PHE A 10 7.318 1.255 -0.212 1.00 0.00 C ATOM 111 CD2 PHE A 10 7.164 2.784 1.612 1.00 0.00 C ATOM 112 CE1 PHE A 10 8.195 2.107 -0.857 1.00 0.00 C ATOM 113 CE2 PHE A 10 8.040 3.640 0.971 1.00 0.00 C ATOM 114 CZ PHE A 10 8.557 3.301 -0.264 1.00 0.00 C ATOM 0 H PHE A 10 5.729 -1.969 0.691 1.00 0.00 H new ATOM 0 HA PHE A 10 7.479 -0.471 2.543 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.001 0.446 1.063 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.437 1.156 2.605 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.039 0.323 -0.680 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.764 3.054 2.578 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.597 1.840 -1.823 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.320 4.574 1.436 1.00 0.00 H new ATOM 0 HZ PHE A 10 9.243 3.968 -0.765 1.00 0.00 H new ATOM 124 N VAL A 11 5.915 -0.921 4.499 1.00 0.00 N ATOM 125 CA VAL A 11 5.192 -1.460 5.644 1.00 0.00 C ATOM 126 C VAL A 11 4.372 -0.377 6.336 1.00 0.00 C ATOM 127 O VAL A 11 4.801 0.772 6.434 1.00 0.00 O ATOM 128 CB VAL A 11 6.153 -2.094 6.667 1.00 0.00 C ATOM 129 CG1 VAL A 11 7.173 -1.072 7.146 1.00 0.00 C ATOM 130 CG2 VAL A 11 5.376 -2.674 7.839 1.00 0.00 C ATOM 0 H VAL A 11 6.628 -0.231 4.738 1.00 0.00 H new ATOM 0 HA VAL A 11 4.522 -2.230 5.261 1.00 0.00 H new ATOM 0 HB VAL A 11 6.691 -2.907 6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.843 -1.538 7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.751 -0.709 6.296 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.657 -0.236 7.617 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.071 -3.118 8.552 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.811 -1.881 8.329 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.689 -3.439 7.477 1.00 0.00 H new ATOM 140 N ALA A 12 3.191 -0.753 6.815 1.00 0.00 N ATOM 141 CA ALA A 12 2.311 0.186 7.500 1.00 0.00 C ATOM 142 C ALA A 12 2.678 0.304 8.976 1.00 0.00 C ATOM 143 O ALA A 12 2.674 -0.686 9.708 1.00 0.00 O ATOM 144 CB ALA A 12 0.859 -0.243 7.348 1.00 0.00 C ATOM 0 H ALA A 12 2.822 -1.701 6.741 1.00 0.00 H new ATOM 0 HA ALA A 12 2.438 1.166 7.041 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.214 0.468 7.865 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.596 -0.269 6.290 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.726 -1.235 7.780 1.00 0.00 H new ATOM 150 N LEU A 13 2.994 1.520 9.407 1.00 0.00 N ATOM 151 CA LEU A 13 3.364 1.768 10.796 1.00 0.00 C ATOM 152 C LEU A 13 2.128 1.810 11.689 1.00 0.00 C ATOM 153 O LEU A 13 2.199 1.506 12.880 1.00 0.00 O ATOM 154 CB LEU A 13 4.137 3.083 10.912 1.00 0.00 C ATOM 155 CG LEU A 13 5.406 3.192 10.066 1.00 0.00 C ATOM 156 CD1 LEU A 13 5.672 4.641 9.688 1.00 0.00 C ATOM 157 CD2 LEU A 13 6.596 2.606 10.811 1.00 0.00 C ATOM 0 H LEU A 13 3.001 2.350 8.814 1.00 0.00 H new ATOM 0 HA LEU A 13 4.002 0.949 11.128 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.469 3.899 10.636 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.407 3.231 11.957 1.00 0.00 H new ATOM 0 HG LEU A 13 5.259 2.620 9.150 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.579 4.699 9.086 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.830 5.028 9.114 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.798 5.236 10.593 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.490 2.692 10.194 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.745 3.150 11.744 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.406 1.555 11.030 1.00 0.00 H new ATOM 169 N PHE A 14 0.996 2.189 11.106 1.00 0.00 N ATOM 170 CA PHE A 14 -0.257 2.270 11.848 1.00 0.00 C ATOM 171 C PHE A 14 -1.433 1.830 10.981 1.00 0.00 C ATOM 172 O PHE A 14 -1.285 1.615 9.778 1.00 0.00 O ATOM 173 CB PHE A 14 -0.485 3.697 12.351 1.00 0.00 C ATOM 174 CG PHE A 14 0.768 4.368 12.838 1.00 0.00 C ATOM 175 CD1 PHE A 14 1.275 4.087 14.097 1.00 0.00 C ATOM 176 CD2 PHE A 14 1.437 5.280 12.038 1.00 0.00 C ATOM 177 CE1 PHE A 14 2.428 4.702 14.548 1.00 0.00 C ATOM 178 CE2 PHE A 14 2.590 5.898 12.484 1.00 0.00 C ATOM 179 CZ PHE A 14 3.085 5.610 13.741 1.00 0.00 C ATOM 0 H PHE A 14 0.920 2.445 10.122 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.188 1.597 12.703 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.918 4.292 11.547 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.215 3.676 13.160 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.763 3.380 14.733 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.053 5.511 11.055 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.814 4.473 15.530 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.104 6.606 11.850 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.984 6.094 14.092 1.00 0.00 H new ATOM 189 N ASP A 15 -2.601 1.699 11.601 1.00 0.00 N ATOM 190 CA ASP A 15 -3.803 1.286 10.887 1.00 0.00 C ATOM 191 C ASP A 15 -4.456 2.475 10.188 1.00 0.00 C ATOM 192 O ASP A 15 -4.510 3.576 10.735 1.00 0.00 O ATOM 193 CB ASP A 15 -4.797 0.637 11.851 1.00 0.00 C ATOM 194 CG ASP A 15 -4.108 -0.107 12.978 1.00 0.00 C ATOM 195 OD1 ASP A 15 -3.674 0.552 13.945 1.00 0.00 O ATOM 196 OD2 ASP A 15 -4.003 -1.349 12.892 1.00 0.00 O ATOM 0 H ASP A 15 -2.740 1.873 12.596 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.513 0.557 10.130 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.447 1.405 12.270 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.435 -0.054 11.300 1.00 0.00 H new ATOM 201 N TYR A 16 -4.948 2.244 8.976 1.00 0.00 N ATOM 202 CA TYR A 16 -5.594 3.297 8.201 1.00 0.00 C ATOM 203 C TYR A 16 -6.906 2.803 7.598 1.00 0.00 C ATOM 204 O TYR A 16 -7.028 1.637 7.223 1.00 0.00 O ATOM 205 CB TYR A 16 -4.662 3.786 7.091 1.00 0.00 C ATOM 206 CG TYR A 16 -5.347 4.666 6.069 1.00 0.00 C ATOM 207 CD1 TYR A 16 -5.681 5.981 6.368 1.00 0.00 C ATOM 208 CD2 TYR A 16 -5.659 4.182 4.805 1.00 0.00 C ATOM 209 CE1 TYR A 16 -6.307 6.788 5.439 1.00 0.00 C ATOM 210 CE2 TYR A 16 -6.284 4.983 3.868 1.00 0.00 C ATOM 211 CZ TYR A 16 -6.606 6.285 4.190 1.00 0.00 C ATOM 212 OH TYR A 16 -7.229 7.086 3.260 1.00 0.00 O ATOM 0 H TYR A 16 -4.912 1.338 8.509 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.814 4.126 8.874 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.836 4.339 7.539 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.230 2.923 6.584 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.447 6.379 7.344 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.409 3.163 4.550 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.561 7.807 5.689 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.519 4.592 2.889 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.562 7.649 2.814 1.00 0.00 H new ATOM 222 N GLN A 17 -7.883 3.699 7.509 1.00 0.00 N ATOM 223 CA GLN A 17 -9.186 3.356 6.952 1.00 0.00 C ATOM 224 C GLN A 17 -9.480 4.183 5.705 1.00 0.00 C ATOM 225 O GLN A 17 -9.687 5.393 5.785 1.00 0.00 O ATOM 226 CB GLN A 17 -10.283 3.575 7.994 1.00 0.00 C ATOM 227 CG GLN A 17 -10.301 2.521 9.090 1.00 0.00 C ATOM 228 CD GLN A 17 -9.134 2.657 10.048 1.00 0.00 C ATOM 229 OE1 GLN A 17 -8.180 1.879 9.997 1.00 0.00 O ATOM 230 NE2 GLN A 17 -9.203 3.647 10.930 1.00 0.00 N ATOM 0 H GLN A 17 -7.797 4.668 7.815 1.00 0.00 H new ATOM 0 HA GLN A 17 -9.167 2.303 6.671 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -10.150 4.557 8.448 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -11.251 3.583 7.494 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -11.235 2.597 9.647 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -10.281 1.530 8.637 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -10.012 4.268 10.937 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.447 3.786 11.600 1.00 0.00 H new ATOM 312 N ASP A 23 -9.399 4.724 -2.478 1.00 0.00 N ATOM 313 CA ASP A 23 -8.295 4.496 -1.553 1.00 0.00 C ATOM 314 C ASP A 23 -8.319 3.067 -1.018 1.00 0.00 C ATOM 315 O ASP A 23 -9.379 2.445 -0.929 1.00 0.00 O ATOM 316 CB ASP A 23 -8.360 5.490 -0.393 1.00 0.00 C ATOM 317 CG ASP A 23 -7.922 6.883 -0.798 1.00 0.00 C ATOM 318 OD1 ASP A 23 -8.757 7.632 -1.348 1.00 0.00 O ATOM 319 OD2 ASP A 23 -6.744 7.225 -0.565 1.00 0.00 O ATOM 0 HA ASP A 23 -7.362 4.645 -2.096 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.380 5.530 -0.010 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.727 5.136 0.421 1.00 0.00 H new ATOM 324 N LEU A 24 -7.147 2.553 -0.665 1.00 0.00 N ATOM 325 CA LEU A 24 -7.033 1.197 -0.139 1.00 0.00 C ATOM 326 C LEU A 24 -6.920 1.210 1.382 1.00 0.00 C ATOM 327 O LEU A 24 -6.480 2.196 1.973 1.00 0.00 O ATOM 328 CB LEU A 24 -5.818 0.494 -0.746 1.00 0.00 C ATOM 329 CG LEU A 24 -5.689 -1.000 -0.449 1.00 0.00 C ATOM 330 CD1 LEU A 24 -6.676 -1.798 -1.288 1.00 0.00 C ATOM 331 CD2 LEU A 24 -4.266 -1.474 -0.702 1.00 0.00 C ATOM 0 H LEU A 24 -6.261 3.054 -0.733 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.936 0.651 -0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.849 0.628 -1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.918 0.994 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.923 -1.163 0.603 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.570 -2.859 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.692 -1.478 -1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.474 -1.629 -2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.194 -2.540 -0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.004 -1.297 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.580 -0.925 -0.057 1.00 0.00 H new ATOM 343 N SER A 25 -7.320 0.109 2.009 1.00 0.00 N ATOM 344 CA SER A 25 -7.265 -0.006 3.462 1.00 0.00 C ATOM 345 C SER A 25 -6.181 -0.991 3.889 1.00 0.00 C ATOM 346 O SER A 25 -5.845 -1.920 3.153 1.00 0.00 O ATOM 347 CB SER A 25 -8.621 -0.453 4.011 1.00 0.00 C ATOM 348 OG SER A 25 -8.885 -1.805 3.680 1.00 0.00 O ATOM 0 H SER A 25 -7.686 -0.716 1.534 1.00 0.00 H new ATOM 0 HA SER A 25 -7.021 0.975 3.870 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.636 -0.331 5.094 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.408 0.184 3.607 1.00 0.00 H new ATOM 0 HG SER A 25 -9.757 -2.067 4.044 1.00 0.00 H new ATOM 354 N PHE A 26 -5.637 -0.782 5.083 1.00 0.00 N ATOM 355 CA PHE A 26 -4.590 -1.651 5.609 1.00 0.00 C ATOM 356 C PHE A 26 -4.468 -1.500 7.122 1.00 0.00 C ATOM 357 O PHE A 26 -5.097 -0.629 7.723 1.00 0.00 O ATOM 358 CB PHE A 26 -3.250 -1.330 4.943 1.00 0.00 C ATOM 359 CG PHE A 26 -2.878 0.123 5.014 1.00 0.00 C ATOM 360 CD1 PHE A 26 -3.308 1.010 4.040 1.00 0.00 C ATOM 361 CD2 PHE A 26 -2.098 0.603 6.054 1.00 0.00 C ATOM 362 CE1 PHE A 26 -2.968 2.348 4.102 1.00 0.00 C ATOM 363 CE2 PHE A 26 -1.755 1.940 6.121 1.00 0.00 C ATOM 364 CZ PHE A 26 -2.190 2.813 5.143 1.00 0.00 C ATOM 0 H PHE A 26 -5.903 -0.019 5.705 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.861 -2.683 5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.467 -1.921 5.418 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.291 -1.636 3.898 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.916 0.651 3.223 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.754 -0.075 6.821 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.311 3.029 3.337 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.147 2.302 6.937 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.922 3.858 5.193 1.00 0.00 H new ATOM 374 N ARG A 27 -3.655 -2.356 7.732 1.00 0.00 N ATOM 375 CA ARG A 27 -3.451 -2.320 9.175 1.00 0.00 C ATOM 376 C ARG A 27 -1.965 -2.237 9.513 1.00 0.00 C ATOM 377 O ARG A 27 -1.111 -2.503 8.668 1.00 0.00 O ATOM 378 CB ARG A 27 -4.065 -3.560 9.830 1.00 0.00 C ATOM 379 CG ARG A 27 -5.578 -3.626 9.707 1.00 0.00 C ATOM 380 CD ARG A 27 -6.259 -2.681 10.685 1.00 0.00 C ATOM 381 NE ARG A 27 -7.599 -3.136 11.043 1.00 0.00 N ATOM 382 CZ ARG A 27 -8.662 -2.980 10.260 1.00 0.00 C ATOM 383 NH1 ARG A 27 -8.539 -2.384 9.082 1.00 0.00 N ATOM 384 NH2 ARG A 27 -9.849 -3.421 10.656 1.00 0.00 N ATOM 0 H ARG A 27 -3.127 -3.083 7.249 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.945 -1.429 9.564 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.633 -4.452 9.377 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.793 -3.575 10.886 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.873 -3.372 8.689 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.915 -4.646 9.891 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.653 -2.594 11.587 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.320 -1.686 10.245 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.727 -3.599 11.943 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.628 -2.044 8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.356 -2.265 8.483 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.946 -3.880 11.562 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.664 -3.301 10.055 1.00 0.00 H new ATOM 398 N ALA A 28 -1.665 -1.866 10.753 1.00 0.00 N ATOM 399 CA ALA A 28 -0.283 -1.750 11.202 1.00 0.00 C ATOM 400 C ALA A 28 0.449 -3.081 11.077 1.00 0.00 C ATOM 401 O ALA A 28 0.187 -4.019 11.828 1.00 0.00 O ATOM 402 CB ALA A 28 -0.236 -1.253 12.640 1.00 0.00 C ATOM 0 H ALA A 28 -2.360 -1.641 11.465 1.00 0.00 H new ATOM 0 HA ALA A 28 0.222 -1.027 10.561 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.802 -1.171 12.963 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.714 -0.275 12.703 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.762 -1.956 13.285 1.00 0.00 H new ATOM 408 N GLY A 29 1.370 -3.157 10.120 1.00 0.00 N ATOM 409 CA GLY A 29 2.125 -4.379 9.913 1.00 0.00 C ATOM 410 C GLY A 29 1.680 -5.133 8.676 1.00 0.00 C ATOM 411 O GLY A 29 1.753 -6.361 8.630 1.00 0.00 O ATOM 0 H GLY A 29 1.606 -2.394 9.485 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.184 -4.138 9.826 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.015 -5.022 10.786 1.00 0.00 H new ATOM 415 N ASP A 30 1.215 -4.398 7.672 1.00 0.00 N ATOM 416 CA ASP A 30 0.755 -5.006 6.429 1.00 0.00 C ATOM 417 C ASP A 30 1.773 -4.795 5.312 1.00 0.00 C ATOM 418 O ASP A 30 2.374 -3.727 5.198 1.00 0.00 O ATOM 419 CB ASP A 30 -0.597 -4.420 6.020 1.00 0.00 C ATOM 420 CG ASP A 30 -1.754 -5.063 6.761 1.00 0.00 C ATOM 421 OD1 ASP A 30 -1.953 -4.733 7.949 1.00 0.00 O ATOM 422 OD2 ASP A 30 -2.459 -5.896 6.153 1.00 0.00 O ATOM 0 H ASP A 30 1.147 -3.381 7.694 1.00 0.00 H new ATOM 0 HA ASP A 30 0.643 -6.077 6.597 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.598 -3.347 6.212 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.738 -4.552 4.947 1.00 0.00 H new ATOM 427 N LYS A 31 1.962 -5.822 4.490 1.00 0.00 N ATOM 428 CA LYS A 31 2.907 -5.751 3.381 1.00 0.00 C ATOM 429 C LYS A 31 2.222 -5.246 2.115 1.00 0.00 C ATOM 430 O LYS A 31 1.465 -5.977 1.473 1.00 0.00 O ATOM 431 CB LYS A 31 3.528 -7.125 3.125 1.00 0.00 C ATOM 432 CG LYS A 31 4.401 -7.620 4.265 1.00 0.00 C ATOM 433 CD LYS A 31 5.829 -7.117 4.133 1.00 0.00 C ATOM 434 CE LYS A 31 6.775 -7.878 5.049 1.00 0.00 C ATOM 435 NZ LYS A 31 7.149 -9.203 4.482 1.00 0.00 N ATOM 0 H LYS A 31 1.473 -6.714 4.571 1.00 0.00 H new ATOM 0 HA LYS A 31 3.695 -5.048 3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.731 -7.847 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.125 -7.081 2.214 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.983 -7.287 5.215 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.398 -8.710 4.280 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.159 -7.222 3.099 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.865 -6.054 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.675 -7.286 5.214 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.304 -8.019 6.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.794 -9.691 5.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.293 -9.778 4.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.622 -9.068 3.566 1.00 0.00 H new ATOM 449 N LEU A 32 2.493 -3.996 1.759 1.00 0.00 N ATOM 450 CA LEU A 32 1.905 -3.394 0.567 1.00 0.00 C ATOM 451 C LEU A 32 2.986 -2.983 -0.426 1.00 0.00 C ATOM 452 O LEU A 32 3.975 -2.352 -0.055 1.00 0.00 O ATOM 453 CB LEU A 32 1.059 -2.179 0.950 1.00 0.00 C ATOM 454 CG LEU A 32 -0.150 -2.456 1.845 1.00 0.00 C ATOM 455 CD1 LEU A 32 -0.451 -1.253 2.724 1.00 0.00 C ATOM 456 CD2 LEU A 32 -1.364 -2.821 1.003 1.00 0.00 C ATOM 0 H LEU A 32 3.117 -3.379 2.279 1.00 0.00 H new ATOM 0 HA LEU A 32 1.266 -4.139 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.702 -1.459 1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.706 -1.704 0.034 1.00 0.00 H new ATOM 0 HG LEU A 32 0.087 -3.301 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.314 -1.469 3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.412 -1.037 3.354 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.667 -0.389 2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.215 -3.015 1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.602 -1.996 0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.145 -3.714 0.417 1.00 0.00 H new ATOM 468 N GLN A 33 2.790 -3.343 -1.690 1.00 0.00 N ATOM 469 CA GLN A 33 3.748 -3.010 -2.737 1.00 0.00 C ATOM 470 C GLN A 33 3.343 -1.729 -3.459 1.00 0.00 C ATOM 471 O GLN A 33 2.273 -1.657 -4.063 1.00 0.00 O ATOM 472 CB GLN A 33 3.861 -4.160 -3.740 1.00 0.00 C ATOM 473 CG GLN A 33 4.800 -3.867 -4.899 1.00 0.00 C ATOM 474 CD GLN A 33 4.920 -5.032 -5.861 1.00 0.00 C ATOM 475 OE1 GLN A 33 4.118 -5.966 -5.827 1.00 0.00 O ATOM 476 NE2 GLN A 33 5.926 -4.983 -6.727 1.00 0.00 N ATOM 0 H GLN A 33 1.976 -3.866 -2.014 1.00 0.00 H new ATOM 0 HA GLN A 33 4.719 -2.850 -2.268 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.208 -5.052 -3.219 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.870 -4.386 -4.134 1.00 0.00 H new ATOM 0 HG2 GLN A 33 4.442 -2.990 -5.439 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.787 -3.620 -4.508 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.567 -4.190 -6.720 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.057 -5.739 -7.399 1.00 0.00 H new ATOM 485 N VAL A 34 4.205 -0.719 -3.391 1.00 0.00 N ATOM 486 CA VAL A 34 3.937 0.560 -4.038 1.00 0.00 C ATOM 487 C VAL A 34 4.128 0.462 -5.547 1.00 0.00 C ATOM 488 O VAL A 34 5.207 0.111 -6.026 1.00 0.00 O ATOM 489 CB VAL A 34 4.850 1.670 -3.487 1.00 0.00 C ATOM 490 CG1 VAL A 34 4.657 2.959 -4.271 1.00 0.00 C ATOM 491 CG2 VAL A 34 4.583 1.892 -2.006 1.00 0.00 C ATOM 0 H VAL A 34 5.095 -0.762 -2.894 1.00 0.00 H new ATOM 0 HA VAL A 34 2.899 0.813 -3.821 1.00 0.00 H new ATOM 0 HB VAL A 34 5.887 1.355 -3.603 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.311 3.732 -3.867 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.902 2.788 -5.319 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.619 3.282 -4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.237 2.680 -1.633 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.543 2.186 -1.864 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.777 0.969 -1.459 1.00 0.00 H new ATOM 501 N LEU A 35 3.074 0.775 -6.293 1.00 0.00 N ATOM 502 CA LEU A 35 3.125 0.723 -7.750 1.00 0.00 C ATOM 503 C LEU A 35 3.403 2.105 -8.334 1.00 0.00 C ATOM 504 O LEU A 35 4.377 2.297 -9.062 1.00 0.00 O ATOM 505 CB LEU A 35 1.809 0.177 -8.307 1.00 0.00 C ATOM 506 CG LEU A 35 1.292 -1.111 -7.667 1.00 0.00 C ATOM 507 CD1 LEU A 35 -0.179 -1.317 -7.992 1.00 0.00 C ATOM 508 CD2 LEU A 35 2.115 -2.305 -8.131 1.00 0.00 C ATOM 0 H LEU A 35 2.174 1.067 -5.913 1.00 0.00 H new ATOM 0 HA LEU A 35 3.938 0.056 -8.037 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.044 0.946 -8.197 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.934 0.003 -9.376 1.00 0.00 H new ATOM 0 HG LEU A 35 1.394 -1.022 -6.585 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.529 -2.239 -7.528 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.757 -0.476 -7.609 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.307 -1.384 -9.072 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.733 -3.213 -7.665 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.045 -2.396 -9.215 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.157 -2.162 -7.845 1.00 0.00 H new ATOM 520 N ASP A 36 2.543 3.063 -8.008 1.00 0.00 N ATOM 521 CA ASP A 36 2.698 4.428 -8.498 1.00 0.00 C ATOM 522 C ASP A 36 3.204 5.348 -7.391 1.00 0.00 C ATOM 523 O ASP A 36 2.765 5.258 -6.244 1.00 0.00 O ATOM 524 CB ASP A 36 1.369 4.951 -9.045 1.00 0.00 C ATOM 525 CG ASP A 36 1.555 6.079 -10.040 1.00 0.00 C ATOM 526 OD1 ASP A 36 1.604 7.249 -9.608 1.00 0.00 O ATOM 527 OD2 ASP A 36 1.652 5.791 -11.252 1.00 0.00 O ATOM 0 H ASP A 36 1.732 2.920 -7.407 1.00 0.00 H new ATOM 0 HA ASP A 36 3.434 4.418 -9.302 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.830 4.134 -9.524 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.751 5.299 -8.217 1.00 0.00 H new ATOM 532 N THR A 37 4.131 6.234 -7.743 1.00 0.00 N ATOM 533 CA THR A 37 4.698 7.169 -6.780 1.00 0.00 C ATOM 534 C THR A 37 4.727 8.587 -7.340 1.00 0.00 C ATOM 535 O THR A 37 5.592 9.387 -6.986 1.00 0.00 O ATOM 536 CB THR A 37 6.127 6.761 -6.374 1.00 0.00 C ATOM 537 OG1 THR A 37 6.951 6.639 -7.540 1.00 0.00 O ATOM 538 CG2 THR A 37 6.118 5.443 -5.614 1.00 0.00 C ATOM 0 H THR A 37 4.505 6.323 -8.688 1.00 0.00 H new ATOM 0 HA THR A 37 4.056 7.142 -5.900 1.00 0.00 H new ATOM 0 HB THR A 37 6.531 7.536 -5.722 1.00 0.00 H new ATOM 0 HG1 THR A 37 7.858 6.381 -7.274 1.00 0.00 H new ATOM 0 HG21 THR A 37 7.138 5.175 -5.338 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.513 5.547 -4.713 1.00 0.00 H new ATOM 0 HG23 THR A 37 5.696 4.661 -6.246 1.00 0.00 H new ATOM 546 N SER A 38 3.775 8.890 -8.217 1.00 0.00 N ATOM 547 CA SER A 38 3.694 10.211 -8.830 1.00 0.00 C ATOM 548 C SER A 38 2.933 11.181 -7.930 1.00 0.00 C ATOM 549 O SER A 38 3.476 12.195 -7.491 1.00 0.00 O ATOM 550 CB SER A 38 3.010 10.122 -10.196 1.00 0.00 C ATOM 551 OG SER A 38 3.906 9.641 -11.183 1.00 0.00 O ATOM 0 H SER A 38 3.050 8.239 -8.519 1.00 0.00 H new ATOM 0 HA SER A 38 4.709 10.585 -8.964 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.146 9.461 -10.131 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.638 11.105 -10.485 1.00 0.00 H new ATOM 0 HG SER A 38 3.445 9.591 -12.047 1.00 0.00 H new ATOM 557 N HIS A 39 1.671 10.862 -7.661 1.00 0.00 N ATOM 558 CA HIS A 39 0.834 11.704 -6.813 1.00 0.00 C ATOM 559 C HIS A 39 1.439 11.845 -5.420 1.00 0.00 C ATOM 560 O HIS A 39 1.070 11.119 -4.497 1.00 0.00 O ATOM 561 CB HIS A 39 -0.576 11.122 -6.713 1.00 0.00 C ATOM 562 CG HIS A 39 -1.586 12.087 -6.172 1.00 0.00 C ATOM 563 ND1 HIS A 39 -2.764 11.688 -5.576 1.00 0.00 N ATOM 564 CD2 HIS A 39 -1.588 13.440 -6.138 1.00 0.00 C ATOM 565 CE1 HIS A 39 -3.447 12.754 -5.201 1.00 0.00 C ATOM 566 NE2 HIS A 39 -2.755 13.830 -5.529 1.00 0.00 N ATOM 0 H HIS A 39 1.206 10.027 -8.018 1.00 0.00 H new ATOM 0 HA HIS A 39 0.779 12.693 -7.267 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.895 10.792 -7.702 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.551 10.239 -6.075 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.815 14.092 -6.519 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.409 12.747 -4.709 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.041 14.794 -5.358 1.00 0.00 H new ATOM 575 N GLU A 40 2.371 12.782 -5.276 1.00 0.00 N ATOM 576 CA GLU A 40 3.028 13.015 -3.995 1.00 0.00 C ATOM 577 C GLU A 40 2.046 12.841 -2.841 1.00 0.00 C ATOM 578 O GLU A 40 0.925 13.347 -2.883 1.00 0.00 O ATOM 579 CB GLU A 40 3.635 14.419 -3.956 1.00 0.00 C ATOM 580 CG GLU A 40 4.555 14.652 -2.770 1.00 0.00 C ATOM 581 CD GLU A 40 5.952 14.109 -2.999 1.00 0.00 C ATOM 582 OE1 GLU A 40 6.767 14.814 -3.629 1.00 0.00 O ATOM 583 OE2 GLU A 40 6.229 12.977 -2.549 1.00 0.00 O ATOM 0 H GLU A 40 2.688 13.392 -6.030 1.00 0.00 H new ATOM 0 HA GLU A 40 3.825 12.280 -3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 40 4.193 14.590 -4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.830 15.153 -3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.614 15.721 -2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 40 4.127 14.181 -1.885 1.00 0.00 H new ATOM 590 N GLY A 41 2.476 12.121 -1.809 1.00 0.00 N ATOM 591 CA GLY A 41 1.623 11.892 -0.657 1.00 0.00 C ATOM 592 C GLY A 41 0.817 10.613 -0.777 1.00 0.00 C ATOM 593 O GLY A 41 0.844 9.769 0.118 1.00 0.00 O ATOM 0 H GLY A 41 3.400 11.692 -1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 41 2.237 11.848 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.944 12.736 -0.538 1.00 0.00 H new ATOM 597 N TRP A 42 0.099 10.470 -1.885 1.00 0.00 N ATOM 598 CA TRP A 42 -0.719 9.286 -2.118 1.00 0.00 C ATOM 599 C TRP A 42 -0.068 8.368 -3.147 1.00 0.00 C ATOM 600 O TRP A 42 0.296 8.804 -4.239 1.00 0.00 O ATOM 601 CB TRP A 42 -2.117 9.691 -2.590 1.00 0.00 C ATOM 602 CG TRP A 42 -2.865 10.519 -1.590 1.00 0.00 C ATOM 603 CD1 TRP A 42 -2.867 11.881 -1.491 1.00 0.00 C ATOM 604 CD2 TRP A 42 -3.718 10.038 -0.546 1.00 0.00 C ATOM 605 NE1 TRP A 42 -3.670 12.276 -0.449 1.00 0.00 N ATOM 606 CE2 TRP A 42 -4.205 11.164 0.147 1.00 0.00 C ATOM 607 CE3 TRP A 42 -4.120 8.766 -0.129 1.00 0.00 C ATOM 608 CZ2 TRP A 42 -5.071 11.053 1.232 1.00 0.00 C ATOM 609 CZ3 TRP A 42 -4.979 8.658 0.947 1.00 0.00 C ATOM 610 CH2 TRP A 42 -5.448 9.796 1.617 1.00 0.00 C ATOM 0 H TRP A 42 0.067 11.159 -2.636 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.804 8.743 -1.177 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.030 10.250 -3.522 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.693 8.792 -2.810 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.318 12.550 -2.137 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -3.840 13.241 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.765 7.883 -0.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.432 11.929 1.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -5.295 7.680 1.278 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -6.120 9.678 2.454 1.00 0.00 H new ATOM 621 N TRP A 43 0.076 7.096 -2.791 1.00 0.00 N ATOM 622 CA TRP A 43 0.684 6.117 -3.685 1.00 0.00 C ATOM 623 C TRP A 43 -0.282 4.974 -3.977 1.00 0.00 C ATOM 624 O TRP A 43 -1.131 4.639 -3.151 1.00 0.00 O ATOM 625 CB TRP A 43 1.973 5.568 -3.072 1.00 0.00 C ATOM 626 CG TRP A 43 3.064 6.591 -2.968 1.00 0.00 C ATOM 627 CD1 TRP A 43 3.159 7.761 -3.666 1.00 0.00 C ATOM 628 CD2 TRP A 43 4.215 6.533 -2.119 1.00 0.00 C ATOM 629 NE1 TRP A 43 4.300 8.434 -3.301 1.00 0.00 N ATOM 630 CE2 TRP A 43 4.965 7.702 -2.353 1.00 0.00 C ATOM 631 CE3 TRP A 43 4.684 5.609 -1.181 1.00 0.00 C ATOM 632 CZ2 TRP A 43 6.157 7.968 -1.684 1.00 0.00 C ATOM 633 CZ3 TRP A 43 5.868 5.874 -0.519 1.00 0.00 C ATOM 634 CH2 TRP A 43 6.593 7.046 -0.772 1.00 0.00 C ATOM 0 H TRP A 43 -0.220 6.719 -1.891 1.00 0.00 H new ATOM 0 HA TRP A 43 0.921 6.617 -4.624 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.756 5.176 -2.078 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.326 4.731 -3.675 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.443 8.106 -4.397 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.603 9.333 -3.675 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.131 4.704 -0.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.718 8.870 -1.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.241 5.165 0.206 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.514 7.225 -0.237 1.00 0.00 H new ATOM 645 N LEU A 44 -0.146 4.378 -5.157 1.00 0.00 N ATOM 646 CA LEU A 44 -1.007 3.271 -5.558 1.00 0.00 C ATOM 647 C LEU A 44 -0.328 1.930 -5.296 1.00 0.00 C ATOM 648 O LEU A 44 0.502 1.480 -6.085 1.00 0.00 O ATOM 649 CB LEU A 44 -1.370 3.392 -7.039 1.00 0.00 C ATOM 650 CG LEU A 44 -2.159 2.225 -7.634 1.00 0.00 C ATOM 651 CD1 LEU A 44 -3.591 2.234 -7.123 1.00 0.00 C ATOM 652 CD2 LEU A 44 -2.133 2.284 -9.154 1.00 0.00 C ATOM 0 H LEU A 44 0.552 4.643 -5.852 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.919 3.318 -4.962 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.950 4.304 -7.177 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.449 3.510 -7.610 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.688 1.294 -7.318 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.137 1.397 -7.557 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.590 2.143 -6.037 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.073 3.169 -7.408 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.699 1.446 -9.560 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.579 3.220 -9.489 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.102 2.228 -9.503 1.00 0.00 H new ATOM 664 N ALA A 45 -0.689 1.297 -4.185 1.00 0.00 N ATOM 665 CA ALA A 45 -0.118 0.006 -3.822 1.00 0.00 C ATOM 666 C ALA A 45 -1.179 -1.089 -3.842 1.00 0.00 C ATOM 667 O ALA A 45 -2.377 -0.806 -3.848 1.00 0.00 O ATOM 668 CB ALA A 45 0.536 0.085 -2.450 1.00 0.00 C ATOM 0 H ALA A 45 -1.374 1.657 -3.521 1.00 0.00 H new ATOM 0 HA ALA A 45 0.642 -0.248 -4.561 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.958 -0.886 -2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.329 0.832 -2.468 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.210 0.365 -1.707 1.00 0.00 H new ATOM 674 N ARG A 46 -0.731 -2.340 -3.852 1.00 0.00 N ATOM 675 CA ARG A 46 -1.643 -3.478 -3.874 1.00 0.00 C ATOM 676 C ARG A 46 -1.358 -4.425 -2.711 1.00 0.00 C ATOM 677 O ARG A 46 -0.217 -4.554 -2.267 1.00 0.00 O ATOM 678 CB ARG A 46 -1.522 -4.231 -5.200 1.00 0.00 C ATOM 679 CG ARG A 46 -0.278 -5.098 -5.297 1.00 0.00 C ATOM 680 CD ARG A 46 0.046 -5.449 -6.740 1.00 0.00 C ATOM 681 NE ARG A 46 1.306 -6.179 -6.857 1.00 0.00 N ATOM 682 CZ ARG A 46 1.460 -7.444 -6.482 1.00 0.00 C ATOM 683 NH1 ARG A 46 0.438 -8.115 -5.968 1.00 0.00 N ATOM 684 NH2 ARG A 46 2.638 -8.039 -6.620 1.00 0.00 N ATOM 0 H ARG A 46 0.257 -2.592 -3.845 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.660 -3.099 -3.771 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -2.403 -4.859 -5.333 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.517 -3.511 -6.018 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.567 -4.574 -4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.425 -6.013 -4.723 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.762 -6.051 -7.157 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.100 -4.535 -7.332 1.00 0.00 H new ATOM 0 HE ARG A 46 2.112 -5.691 -7.248 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.468 -7.660 -5.860 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.558 -9.086 -5.681 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.426 -7.525 -7.014 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.756 -9.010 -6.332 1.00 0.00 H new ATOM 698 N HIS A 47 -2.403 -5.085 -2.223 1.00 0.00 N ATOM 699 CA HIS A 47 -2.265 -6.020 -1.112 1.00 0.00 C ATOM 700 C HIS A 47 -1.390 -7.206 -1.505 1.00 0.00 C ATOM 701 O HIS A 47 -1.551 -7.779 -2.584 1.00 0.00 O ATOM 702 CB HIS A 47 -3.640 -6.514 -0.660 1.00 0.00 C ATOM 703 CG HIS A 47 -4.267 -5.657 0.396 1.00 0.00 C ATOM 704 ND1 HIS A 47 -3.651 -5.370 1.596 1.00 0.00 N ATOM 705 CD2 HIS A 47 -5.462 -5.021 0.426 1.00 0.00 C ATOM 706 CE1 HIS A 47 -4.441 -4.596 2.319 1.00 0.00 C ATOM 707 NE2 HIS A 47 -5.546 -4.370 1.632 1.00 0.00 N ATOM 0 H HIS A 47 -3.354 -4.990 -2.579 1.00 0.00 H new ATOM 0 HA HIS A 47 -1.785 -5.495 -0.286 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -4.304 -6.556 -1.524 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -3.545 -7.532 -0.281 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -6.210 -5.025 -0.353 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -4.220 -4.213 3.304 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -6.334 -3.804 1.946 1.00 0.00 H new ATOM 716 N LEU A 48 -0.463 -7.568 -0.626 1.00 0.00 N ATOM 717 CA LEU A 48 0.439 -8.686 -0.881 1.00 0.00 C ATOM 718 C LEU A 48 0.097 -9.876 0.009 1.00 0.00 C ATOM 719 O LEU A 48 0.247 -11.029 -0.396 1.00 0.00 O ATOM 720 CB LEU A 48 1.890 -8.260 -0.647 1.00 0.00 C ATOM 721 CG LEU A 48 2.362 -7.031 -1.424 1.00 0.00 C ATOM 722 CD1 LEU A 48 3.681 -6.520 -0.865 1.00 0.00 C ATOM 723 CD2 LEU A 48 2.498 -7.356 -2.905 1.00 0.00 C ATOM 0 H LEU A 48 -0.316 -7.104 0.270 1.00 0.00 H new ATOM 0 HA LEU A 48 0.318 -8.988 -1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.023 -8.066 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.539 -9.098 -0.902 1.00 0.00 H new ATOM 0 HG LEU A 48 1.615 -6.245 -1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.001 -5.645 -1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.551 -6.247 0.182 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.437 -7.301 -0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.835 -6.470 -3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.224 -8.158 -3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.532 -7.673 -3.298 1.00 0.00 H new ATOM 735 N GLU A 49 -0.366 -9.589 1.221 1.00 0.00 N ATOM 736 CA GLU A 49 -0.731 -10.637 2.167 1.00 0.00 C ATOM 737 C GLU A 49 -1.810 -11.544 1.584 1.00 0.00 C ATOM 738 O GLU A 49 -2.882 -11.082 1.192 1.00 0.00 O ATOM 739 CB GLU A 49 -1.221 -10.022 3.480 1.00 0.00 C ATOM 740 CG GLU A 49 -0.099 -9.664 4.440 1.00 0.00 C ATOM 741 CD GLU A 49 -0.541 -9.697 5.890 1.00 0.00 C ATOM 742 OE1 GLU A 49 -1.618 -9.144 6.196 1.00 0.00 O ATOM 743 OE2 GLU A 49 0.192 -10.276 6.720 1.00 0.00 O ATOM 0 H GLU A 49 -0.497 -8.640 1.571 1.00 0.00 H new ATOM 0 HA GLU A 49 0.157 -11.238 2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.798 -9.124 3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.897 -10.723 3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.729 -10.359 4.300 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.276 -8.669 4.201 1.00 0.00 H new ATOM 882 N LEU A 59 -8.181 -4.646 -4.146 1.00 0.00 N ATOM 883 CA LEU A 59 -6.927 -5.172 -3.618 1.00 0.00 C ATOM 884 C LEU A 59 -5.845 -4.097 -3.610 1.00 0.00 C ATOM 885 O LEU A 59 -4.927 -4.134 -2.792 1.00 0.00 O ATOM 886 CB LEU A 59 -6.464 -6.371 -4.449 1.00 0.00 C ATOM 887 CG LEU A 59 -6.352 -6.139 -5.956 1.00 0.00 C ATOM 888 CD1 LEU A 59 -5.380 -7.131 -6.577 1.00 0.00 C ATOM 889 CD2 LEU A 59 -7.719 -6.245 -6.616 1.00 0.00 C ATOM 0 HA LEU A 59 -7.101 -5.494 -2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.491 -6.691 -4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.157 -7.195 -4.279 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.969 -5.132 -6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.313 -6.951 -7.650 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -4.396 -7.007 -6.126 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.734 -8.147 -6.401 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.619 -6.077 -7.688 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -8.131 -7.239 -6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -8.387 -5.495 -6.192 1.00 0.00 H new ATOM 901 N GLN A 60 -5.962 -3.140 -4.526 1.00 0.00 N ATOM 902 CA GLN A 60 -4.994 -2.054 -4.622 1.00 0.00 C ATOM 903 C GLN A 60 -5.699 -0.707 -4.750 1.00 0.00 C ATOM 904 O GLN A 60 -6.719 -0.591 -5.428 1.00 0.00 O ATOM 905 CB GLN A 60 -4.067 -2.273 -5.819 1.00 0.00 C ATOM 906 CG GLN A 60 -4.744 -2.052 -7.162 1.00 0.00 C ATOM 907 CD GLN A 60 -3.781 -2.173 -8.327 1.00 0.00 C ATOM 908 OE1 GLN A 60 -3.582 -3.259 -8.872 1.00 0.00 O ATOM 909 NE2 GLN A 60 -3.179 -1.055 -8.716 1.00 0.00 N ATOM 0 H GLN A 60 -6.716 -3.095 -5.211 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.400 -2.048 -3.708 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.215 -1.599 -5.736 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.674 -3.289 -5.782 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -5.548 -2.778 -7.283 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -5.202 -1.063 -7.175 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -3.374 -0.177 -8.235 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.522 -1.074 -9.496 1.00 0.00 H new ATOM 918 N GLY A 61 -5.147 0.309 -4.094 1.00 0.00 N ATOM 919 CA GLY A 61 -5.736 1.634 -4.148 1.00 0.00 C ATOM 920 C GLY A 61 -4.773 2.716 -3.700 1.00 0.00 C ATOM 921 O GLY A 61 -3.573 2.473 -3.571 1.00 0.00 O ATOM 0 H GLY A 61 -4.303 0.238 -3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.062 1.842 -5.167 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.625 1.659 -3.517 1.00 0.00 H new ATOM 925 N TYR A 62 -5.298 3.912 -3.463 1.00 0.00 N ATOM 926 CA TYR A 62 -4.476 5.036 -3.031 1.00 0.00 C ATOM 927 C TYR A 62 -4.268 5.010 -1.520 1.00 0.00 C ATOM 928 O TYR A 62 -5.223 4.886 -0.753 1.00 0.00 O ATOM 929 CB TYR A 62 -5.125 6.359 -3.445 1.00 0.00 C ATOM 930 CG TYR A 62 -5.076 6.617 -4.934 1.00 0.00 C ATOM 931 CD1 TYR A 62 -3.863 6.725 -5.601 1.00 0.00 C ATOM 932 CD2 TYR A 62 -6.245 6.753 -5.673 1.00 0.00 C ATOM 933 CE1 TYR A 62 -3.814 6.963 -6.961 1.00 0.00 C ATOM 934 CE2 TYR A 62 -6.206 6.989 -7.034 1.00 0.00 C ATOM 935 CZ TYR A 62 -4.988 7.093 -7.673 1.00 0.00 C ATOM 936 OH TYR A 62 -4.944 7.328 -9.028 1.00 0.00 O ATOM 0 H TYR A 62 -6.290 4.129 -3.563 1.00 0.00 H new ATOM 0 HA TYR A 62 -3.503 4.949 -3.515 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -6.165 6.362 -3.118 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -4.625 7.177 -2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.942 6.621 -5.047 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -7.200 6.673 -5.175 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.862 7.047 -7.464 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.124 7.091 -7.594 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.857 7.393 -9.379 1.00 0.00 H new ATOM 946 N ILE A 63 -3.012 5.127 -1.101 1.00 0.00 N ATOM 947 CA ILE A 63 -2.678 5.119 0.318 1.00 0.00 C ATOM 948 C ILE A 63 -1.602 6.152 0.635 1.00 0.00 C ATOM 949 O ILE A 63 -0.691 6.399 -0.155 1.00 0.00 O ATOM 950 CB ILE A 63 -2.190 3.730 0.773 1.00 0.00 C ATOM 951 CG1 ILE A 63 -0.889 3.363 0.055 1.00 0.00 C ATOM 952 CG2 ILE A 63 -3.260 2.681 0.512 1.00 0.00 C ATOM 953 CD1 ILE A 63 -0.180 2.172 0.662 1.00 0.00 C ATOM 0 H ILE A 63 -2.210 5.228 -1.723 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.590 5.370 0.859 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.995 3.762 1.845 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.108 3.151 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.219 4.222 0.072 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.900 1.705 0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.164 2.938 1.064 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.484 2.647 -0.554 1.00 0.00 H new ATOM 0 HD11 ILE A 63 0.733 1.969 0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.071 2.388 1.701 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.833 1.300 0.620 1.00 0.00 H new ATOM 965 N PRO A 64 -1.708 6.771 1.821 1.00 0.00 N ATOM 966 CA PRO A 64 -0.752 7.787 2.271 1.00 0.00 C ATOM 967 C PRO A 64 0.616 7.193 2.593 1.00 0.00 C ATOM 968 O PRO A 64 0.713 6.137 3.217 1.00 0.00 O ATOM 969 CB PRO A 64 -1.402 8.348 3.538 1.00 0.00 C ATOM 970 CG PRO A 64 -2.275 7.248 4.035 1.00 0.00 C ATOM 971 CD PRO A 64 -2.769 6.526 2.812 1.00 0.00 C ATOM 0 HA PRO A 64 -0.563 8.538 1.504 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -0.652 8.623 4.279 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -1.981 9.246 3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -1.720 6.574 4.688 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -3.107 7.643 4.617 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -2.904 5.461 3.001 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.730 6.915 2.476 1.00 0.00 H new ATOM 979 N SER A 65 1.669 7.880 2.162 1.00 0.00 N ATOM 980 CA SER A 65 3.032 7.418 2.401 1.00 0.00 C ATOM 981 C SER A 65 3.456 7.698 3.840 1.00 0.00 C ATOM 982 O SER A 65 4.283 6.984 4.404 1.00 0.00 O ATOM 983 CB SER A 65 4.001 8.097 1.431 1.00 0.00 C ATOM 984 OG SER A 65 3.952 9.507 1.565 1.00 0.00 O ATOM 0 H SER A 65 1.605 8.758 1.646 1.00 0.00 H new ATOM 0 HA SER A 65 3.058 6.341 2.235 1.00 0.00 H new ATOM 0 HB2 SER A 65 5.015 7.746 1.620 1.00 0.00 H new ATOM 0 HB3 SER A 65 3.752 7.817 0.407 1.00 0.00 H new ATOM 0 HG SER A 65 4.581 9.917 0.936 1.00 0.00 H new ATOM 990 N ASN A 66 2.881 8.743 4.426 1.00 0.00 N ATOM 991 CA ASN A 66 3.199 9.119 5.799 1.00 0.00 C ATOM 992 C ASN A 66 2.739 8.044 6.778 1.00 0.00 C ATOM 993 O ASN A 66 3.120 8.051 7.949 1.00 0.00 O ATOM 994 CB ASN A 66 2.543 10.457 6.148 1.00 0.00 C ATOM 995 CG ASN A 66 2.628 11.457 5.012 1.00 0.00 C ATOM 996 OD1 ASN A 66 1.662 11.663 4.277 1.00 0.00 O ATOM 997 ND2 ASN A 66 3.789 12.085 4.862 1.00 0.00 N ATOM 0 H ASN A 66 2.193 9.344 3.972 1.00 0.00 H new ATOM 0 HA ASN A 66 4.281 9.220 5.880 1.00 0.00 H new ATOM 0 HB2 ASN A 66 1.497 10.290 6.403 1.00 0.00 H new ATOM 0 HB3 ASN A 66 3.024 10.874 7.032 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.906 12.769 4.114 1.00 0.00 H new ATOM 0 HD22 ASN A 66 4.563 11.883 5.494 1.00 0.00 H new ATOM 1004 N TYR A 67 1.919 7.120 6.291 1.00 0.00 N ATOM 1005 CA TYR A 67 1.405 6.038 7.123 1.00 0.00 C ATOM 1006 C TYR A 67 2.298 4.804 7.025 1.00 0.00 C ATOM 1007 O TYR A 67 2.391 4.015 7.965 1.00 0.00 O ATOM 1008 CB TYR A 67 -0.023 5.681 6.708 1.00 0.00 C ATOM 1009 CG TYR A 67 -1.078 6.537 7.372 1.00 0.00 C ATOM 1010 CD1 TYR A 67 -1.125 7.909 7.155 1.00 0.00 C ATOM 1011 CD2 TYR A 67 -2.026 5.975 8.217 1.00 0.00 C ATOM 1012 CE1 TYR A 67 -2.087 8.695 7.759 1.00 0.00 C ATOM 1013 CE2 TYR A 67 -2.992 6.753 8.825 1.00 0.00 C ATOM 1014 CZ TYR A 67 -3.018 8.113 8.593 1.00 0.00 C ATOM 1015 OH TYR A 67 -3.978 8.892 9.198 1.00 0.00 O ATOM 0 H TYR A 67 1.596 7.098 5.324 1.00 0.00 H new ATOM 0 HA TYR A 67 1.401 6.381 8.158 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -0.114 5.781 5.626 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.212 4.635 6.949 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -0.397 8.368 6.503 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -2.008 4.911 8.402 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -2.110 9.760 7.579 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -3.723 6.299 9.478 1.00 0.00 H new ATOM 0 HH TYR A 67 -4.556 8.327 9.752 1.00 0.00 H new ATOM 1025 N VAL A 68 2.954 4.646 5.880 1.00 0.00 N ATOM 1026 CA VAL A 68 3.842 3.511 5.658 1.00 0.00 C ATOM 1027 C VAL A 68 5.298 3.957 5.587 1.00 0.00 C ATOM 1028 O VAL A 68 5.591 5.152 5.563 1.00 0.00 O ATOM 1029 CB VAL A 68 3.482 2.763 4.360 1.00 0.00 C ATOM 1030 CG1 VAL A 68 2.029 2.312 4.388 1.00 0.00 C ATOM 1031 CG2 VAL A 68 3.753 3.640 3.147 1.00 0.00 C ATOM 0 H VAL A 68 2.887 5.290 5.092 1.00 0.00 H new ATOM 0 HA VAL A 68 3.713 2.838 6.505 1.00 0.00 H new ATOM 0 HB VAL A 68 4.111 1.876 4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 68 1.794 1.786 3.463 1.00 0.00 H new ATOM 0 HG12 VAL A 68 1.871 1.645 5.235 1.00 0.00 H new ATOM 0 HG13 VAL A 68 1.380 3.182 4.486 1.00 0.00 H new ATOM 0 HG21 VAL A 68 3.493 3.096 2.239 1.00 0.00 H new ATOM 0 HG22 VAL A 68 3.151 4.546 3.212 1.00 0.00 H new ATOM 0 HG23 VAL A 68 4.809 3.907 3.120 1.00 0.00 H new ATOM 1041 N ALA A 69 6.207 2.988 5.554 1.00 0.00 N ATOM 1042 CA ALA A 69 7.633 3.281 5.484 1.00 0.00 C ATOM 1043 C ALA A 69 8.393 2.148 4.801 1.00 0.00 C ATOM 1044 O ALA A 69 7.871 1.045 4.645 1.00 0.00 O ATOM 1045 CB ALA A 69 8.190 3.528 6.877 1.00 0.00 C ATOM 0 H ALA A 69 5.981 1.994 5.575 1.00 0.00 H new ATOM 0 HA ALA A 69 7.765 4.184 4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 69 9.256 3.746 6.809 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.675 4.375 7.330 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.039 2.641 7.492 1.00 0.00 H new ATOM 1051 N GLU A 70 9.627 2.430 4.396 1.00 0.00 N ATOM 1052 CA GLU A 70 10.457 1.434 3.729 1.00 0.00 C ATOM 1053 C GLU A 70 10.828 0.305 4.687 1.00 0.00 C ATOM 1054 O GLU A 70 11.611 0.498 5.617 1.00 0.00 O ATOM 1055 CB GLU A 70 11.726 2.084 3.174 1.00 0.00 C ATOM 1056 CG GLU A 70 11.567 2.623 1.763 1.00 0.00 C ATOM 1057 CD GLU A 70 12.865 2.603 0.980 1.00 0.00 C ATOM 1058 OE1 GLU A 70 13.532 1.548 0.963 1.00 0.00 O ATOM 1059 OE2 GLU A 70 13.214 3.644 0.385 1.00 0.00 O ATOM 0 H GLU A 70 10.074 3.339 4.518 1.00 0.00 H new ATOM 0 HA GLU A 70 9.882 1.013 2.904 1.00 0.00 H new ATOM 0 HB2 GLU A 70 12.025 2.899 3.833 1.00 0.00 H new ATOM 0 HB3 GLU A 70 12.534 1.352 3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 70 10.819 2.032 1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.191 3.645 1.809 1.00 0.00 H new ATOM 1066 N ASP A 71 10.260 -0.873 4.452 1.00 0.00 N ATOM 1067 CA ASP A 71 10.530 -2.034 5.292 1.00 0.00 C ATOM 1068 C ASP A 71 11.649 -2.884 4.700 1.00 0.00 C ATOM 1069 O ASP A 71 11.674 -3.147 3.498 1.00 0.00 O ATOM 1070 CB ASP A 71 9.265 -2.877 5.457 1.00 0.00 C ATOM 1071 CG ASP A 71 9.227 -3.611 6.782 1.00 0.00 C ATOM 1072 OD1 ASP A 71 9.801 -3.094 7.763 1.00 0.00 O ATOM 1073 OD2 ASP A 71 8.623 -4.703 6.839 1.00 0.00 O ATOM 0 H ASP A 71 9.609 -1.049 3.686 1.00 0.00 H new ATOM 0 HA ASP A 71 10.849 -1.677 6.271 1.00 0.00 H new ATOM 0 HB2 ASP A 71 8.390 -2.233 5.377 1.00 0.00 H new ATOM 0 HB3 ASP A 71 9.205 -3.599 4.643 1.00 0.00 H new