USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 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 :FLIP amide:sc= 0.396 F(o=-2.2,f=0.4) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 78:sc= 0.975 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -133:sc= 0.904 (180deg=-0.142) USER MOD Single : A 33 GLN : amide:sc= -1.54 K(o=-1.5,f=-2.5!) 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= -0.196 X(o=-0.2,f=-0.067) USER MOD Single : A 47 HIS : no HD1:sc= -1 X(o=-1,f=-0.51) USER MOD Single : A 60 GLN : amide:sc= -0.0155 X(o=-0.015,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= -0.232 USER MOD Single : A 66 ASN : amide:sc= 0.0947 K(o=0.095,f=-1) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 7.614 -3.481 -4.856 1.00 0.00 N ATOM 67 CA GLN A 8 8.163 -2.700 -3.754 1.00 0.00 C ATOM 68 C GLN A 8 7.349 -2.908 -2.481 1.00 0.00 C ATOM 69 O GLN A 8 6.127 -2.758 -2.481 1.00 0.00 O ATOM 70 CB GLN A 8 8.190 -1.215 -4.119 1.00 0.00 C ATOM 71 CG GLN A 8 9.474 -0.781 -4.807 1.00 0.00 C ATOM 72 CD GLN A 8 10.635 -0.643 -3.841 1.00 0.00 C ATOM 73 OE1 GLN A 8 11.320 -1.749 -3.577 1.00 0.00 O flip ATOM 74 NE2 GLN A 8 10.914 0.446 -3.338 1.00 0.00 N flip ATOM 0 HA GLN A 8 9.182 -3.041 -3.571 1.00 0.00 H new ATOM 0 HB2 GLN A 8 7.345 -0.994 -4.772 1.00 0.00 H new ATOM 0 HB3 GLN A 8 8.055 -0.624 -3.213 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.732 -1.507 -5.578 1.00 0.00 H new ATOM 0 HG3 GLN A 8 9.309 0.172 -5.309 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.361 1.271 -3.569 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.698 0.523 -2.691 1.00 0.00 H new ATOM 83 N TYR A 9 8.035 -3.254 -1.397 1.00 0.00 N ATOM 84 CA TYR A 9 7.376 -3.485 -0.117 1.00 0.00 C ATOM 85 C TYR A 9 7.585 -2.304 0.825 1.00 0.00 C ATOM 86 O TYR A 9 8.711 -1.846 1.025 1.00 0.00 O ATOM 87 CB TYR A 9 7.906 -4.767 0.529 1.00 0.00 C ATOM 88 CG TYR A 9 8.037 -5.922 -0.438 1.00 0.00 C ATOM 89 CD1 TYR A 9 6.938 -6.390 -1.146 1.00 0.00 C ATOM 90 CD2 TYR A 9 9.262 -6.545 -0.643 1.00 0.00 C ATOM 91 CE1 TYR A 9 7.054 -7.446 -2.030 1.00 0.00 C ATOM 92 CE2 TYR A 9 9.388 -7.601 -1.526 1.00 0.00 C ATOM 93 CZ TYR A 9 8.281 -8.048 -2.216 1.00 0.00 C ATOM 94 OH TYR A 9 8.401 -9.098 -3.097 1.00 0.00 O ATOM 0 H TYR A 9 9.047 -3.381 -1.379 1.00 0.00 H new ATOM 0 HA TYR A 9 6.307 -3.594 -0.302 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.880 -4.564 0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.239 -5.057 1.341 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.976 -5.921 -1.003 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.131 -6.198 -0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.189 -7.798 -2.572 1.00 0.00 H new ATOM 0 HE2 TYR A 9 10.348 -8.073 -1.675 1.00 0.00 H new ATOM 0 HH TYR A 9 9.331 -9.408 -3.112 1.00 0.00 H new ATOM 104 N PHE A 10 6.493 -1.815 1.402 1.00 0.00 N ATOM 105 CA PHE A 10 6.554 -0.686 2.323 1.00 0.00 C ATOM 106 C PHE A 10 5.916 -1.042 3.663 1.00 0.00 C ATOM 107 O PHE A 10 5.023 -1.887 3.733 1.00 0.00 O ATOM 108 CB PHE A 10 5.853 0.532 1.719 1.00 0.00 C ATOM 109 CG PHE A 10 6.725 1.326 0.789 1.00 0.00 C ATOM 110 CD1 PHE A 10 7.173 0.776 -0.401 1.00 0.00 C ATOM 111 CD2 PHE A 10 7.097 2.623 1.106 1.00 0.00 C ATOM 112 CE1 PHE A 10 7.975 1.504 -1.259 1.00 0.00 C ATOM 113 CE2 PHE A 10 7.899 3.356 0.252 1.00 0.00 C ATOM 114 CZ PHE A 10 8.339 2.796 -0.931 1.00 0.00 C ATOM 0 H PHE A 10 5.554 -2.183 1.248 1.00 0.00 H new ATOM 0 HA PHE A 10 7.603 -0.445 2.493 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.967 0.200 1.178 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.510 1.181 2.525 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.892 -0.234 -0.661 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.756 3.066 2.030 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.317 1.064 -2.184 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.181 4.366 0.510 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.967 3.367 -1.599 1.00 0.00 H new ATOM 124 N VAL A 11 6.382 -0.392 4.725 1.00 0.00 N ATOM 125 CA VAL A 11 5.858 -0.639 6.063 1.00 0.00 C ATOM 126 C VAL A 11 5.149 0.595 6.611 1.00 0.00 C ATOM 127 O VAL A 11 5.690 1.700 6.578 1.00 0.00 O ATOM 128 CB VAL A 11 6.977 -1.050 7.037 1.00 0.00 C ATOM 129 CG1 VAL A 11 7.932 0.110 7.274 1.00 0.00 C ATOM 130 CG2 VAL A 11 6.386 -1.542 8.350 1.00 0.00 C ATOM 0 H VAL A 11 7.121 0.310 4.685 1.00 0.00 H new ATOM 0 HA VAL A 11 5.143 -1.457 5.977 1.00 0.00 H new ATOM 0 HB VAL A 11 7.542 -1.868 6.590 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.716 -0.200 7.965 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.381 0.411 6.327 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.384 0.951 7.700 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.191 -1.828 9.027 1.00 0.00 H new ATOM 0 HG22 VAL A 11 5.796 -0.746 8.804 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.747 -2.405 8.161 1.00 0.00 H new ATOM 140 N ALA A 12 3.936 0.398 7.117 1.00 0.00 N ATOM 141 CA ALA A 12 3.154 1.494 7.675 1.00 0.00 C ATOM 142 C ALA A 12 3.731 1.956 9.009 1.00 0.00 C ATOM 143 O ALA A 12 3.596 1.273 10.025 1.00 0.00 O ATOM 144 CB ALA A 12 1.701 1.074 7.844 1.00 0.00 C ATOM 0 H ALA A 12 3.474 -0.511 7.152 1.00 0.00 H new ATOM 0 HA ALA A 12 3.200 2.331 6.979 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.129 1.903 8.262 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.286 0.799 6.874 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.645 0.219 8.518 1.00 0.00 H new ATOM 150 N LEU A 13 4.375 3.118 8.999 1.00 0.00 N ATOM 151 CA LEU A 13 4.974 3.671 10.209 1.00 0.00 C ATOM 152 C LEU A 13 3.908 3.958 11.262 1.00 0.00 C ATOM 153 O LEU A 13 4.129 3.753 12.455 1.00 0.00 O ATOM 154 CB LEU A 13 5.741 4.953 9.881 1.00 0.00 C ATOM 155 CG LEU A 13 6.952 4.794 8.961 1.00 0.00 C ATOM 156 CD1 LEU A 13 7.310 6.123 8.314 1.00 0.00 C ATOM 157 CD2 LEU A 13 8.140 4.238 9.733 1.00 0.00 C ATOM 0 H LEU A 13 4.496 3.695 8.167 1.00 0.00 H new ATOM 0 HA LEU A 13 5.667 2.933 10.612 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.050 5.658 9.420 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.077 5.401 10.816 1.00 0.00 H new ATOM 0 HG LEU A 13 6.694 4.087 8.172 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.174 5.990 7.663 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.465 6.481 7.726 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.548 6.852 9.088 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.992 4.132 9.062 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.399 4.920 10.543 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.881 3.264 10.148 1.00 0.00 H new ATOM 169 N PHE A 14 2.751 4.432 10.811 1.00 0.00 N ATOM 170 CA PHE A 14 1.650 4.747 11.714 1.00 0.00 C ATOM 171 C PHE A 14 0.336 4.176 11.189 1.00 0.00 C ATOM 172 O PHE A 14 0.291 3.587 10.109 1.00 0.00 O ATOM 173 CB PHE A 14 1.526 6.261 11.894 1.00 0.00 C ATOM 174 CG PHE A 14 2.825 6.932 12.239 1.00 0.00 C ATOM 175 CD1 PHE A 14 3.711 7.309 11.243 1.00 0.00 C ATOM 176 CD2 PHE A 14 3.158 7.187 13.560 1.00 0.00 C ATOM 177 CE1 PHE A 14 4.907 7.926 11.559 1.00 0.00 C ATOM 178 CE2 PHE A 14 4.353 7.804 13.881 1.00 0.00 C ATOM 179 CZ PHE A 14 5.228 8.175 12.879 1.00 0.00 C ATOM 0 H PHE A 14 2.552 4.606 9.826 1.00 0.00 H new ATOM 0 HA PHE A 14 1.864 4.290 12.680 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.134 6.697 10.975 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.800 6.467 12.680 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.465 7.119 10.209 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.477 6.901 14.347 1.00 0.00 H new ATOM 0 HE1 PHE A 14 5.590 8.213 10.774 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.602 7.996 14.914 1.00 0.00 H new ATOM 0 HZ PHE A 14 6.161 8.659 13.127 1.00 0.00 H new ATOM 189 N ASP A 15 -0.730 4.354 11.961 1.00 0.00 N ATOM 190 CA ASP A 15 -2.046 3.858 11.574 1.00 0.00 C ATOM 191 C ASP A 15 -2.804 4.904 10.763 1.00 0.00 C ATOM 192 O ASP A 15 -2.790 6.090 11.093 1.00 0.00 O ATOM 193 CB ASP A 15 -2.854 3.473 12.815 1.00 0.00 C ATOM 194 CG ASP A 15 -2.757 4.512 13.915 1.00 0.00 C ATOM 195 OD1 ASP A 15 -2.447 5.680 13.601 1.00 0.00 O ATOM 196 OD2 ASP A 15 -2.989 4.156 15.089 1.00 0.00 O ATOM 0 H ASP A 15 -0.709 4.838 12.859 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.906 2.974 10.952 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.899 3.339 12.537 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.499 2.514 13.193 1.00 0.00 H new ATOM 201 N TYR A 16 -3.463 4.457 9.700 1.00 0.00 N ATOM 202 CA TYR A 16 -4.224 5.354 8.839 1.00 0.00 C ATOM 203 C TYR A 16 -5.596 4.769 8.518 1.00 0.00 C ATOM 204 O TYR A 16 -5.732 3.566 8.297 1.00 0.00 O ATOM 205 CB TYR A 16 -3.457 5.625 7.544 1.00 0.00 C ATOM 206 CG TYR A 16 -4.302 6.256 6.460 1.00 0.00 C ATOM 207 CD1 TYR A 16 -4.454 7.635 6.385 1.00 0.00 C ATOM 208 CD2 TYR A 16 -4.947 5.473 5.511 1.00 0.00 C ATOM 209 CE1 TYR A 16 -5.225 8.215 5.397 1.00 0.00 C ATOM 210 CE2 TYR A 16 -5.720 6.045 4.518 1.00 0.00 C ATOM 211 CZ TYR A 16 -5.856 7.416 4.466 1.00 0.00 C ATOM 212 OH TYR A 16 -6.624 7.991 3.479 1.00 0.00 O ATOM 0 H TYR A 16 -3.485 3.478 9.414 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.366 6.294 9.373 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.613 6.279 7.762 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.046 4.687 7.172 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.961 8.264 7.112 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.843 4.399 5.550 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.333 9.289 5.353 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.214 5.422 3.787 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.041 8.350 2.778 1.00 0.00 H new ATOM 222 N GLN A 17 -6.609 5.629 8.495 1.00 0.00 N ATOM 223 CA GLN A 17 -7.970 5.198 8.201 1.00 0.00 C ATOM 224 C GLN A 17 -8.506 5.897 6.956 1.00 0.00 C ATOM 225 O GLN A 17 -8.369 7.111 6.807 1.00 0.00 O ATOM 226 CB GLN A 17 -8.886 5.480 9.394 1.00 0.00 C ATOM 227 CG GLN A 17 -8.911 4.359 10.420 1.00 0.00 C ATOM 228 CD GLN A 17 -9.865 3.243 10.041 1.00 0.00 C ATOM 229 OE1 GLN A 17 -9.444 2.177 9.590 1.00 0.00 O ATOM 230 NE2 GLN A 17 -11.158 3.482 10.223 1.00 0.00 N ATOM 0 H GLN A 17 -6.513 6.628 8.676 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.951 4.125 8.012 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.562 6.400 9.881 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -9.899 5.652 9.031 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.906 3.951 10.532 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -9.200 4.765 11.389 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -11.463 4.380 10.599 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.847 2.768 9.986 1.00 0.00 H new ATOM 312 N ASP A 23 -10.027 4.748 -1.178 1.00 0.00 N ATOM 313 CA ASP A 23 -8.855 4.758 -0.309 1.00 0.00 C ATOM 314 C ASP A 23 -8.736 3.443 0.456 1.00 0.00 C ATOM 315 O ASP A 23 -9.727 2.744 0.668 1.00 0.00 O ATOM 316 CB ASP A 23 -8.931 5.928 0.672 1.00 0.00 C ATOM 317 CG ASP A 23 -8.333 7.200 0.104 1.00 0.00 C ATOM 318 OD1 ASP A 23 -7.194 7.143 -0.406 1.00 0.00 O ATOM 319 OD2 ASP A 23 -9.002 8.252 0.169 1.00 0.00 O ATOM 0 HA ASP A 23 -7.970 4.876 -0.934 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.972 6.107 0.939 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.408 5.663 1.591 1.00 0.00 H new ATOM 324 N LEU A 24 -7.517 3.113 0.867 1.00 0.00 N ATOM 325 CA LEU A 24 -7.267 1.881 1.608 1.00 0.00 C ATOM 326 C LEU A 24 -6.891 2.184 3.055 1.00 0.00 C ATOM 327 O LEU A 24 -6.290 3.217 3.348 1.00 0.00 O ATOM 328 CB LEU A 24 -6.152 1.077 0.937 1.00 0.00 C ATOM 329 CG LEU A 24 -5.867 -0.302 1.534 1.00 0.00 C ATOM 330 CD1 LEU A 24 -6.964 -1.285 1.155 1.00 0.00 C ATOM 331 CD2 LEU A 24 -4.509 -0.812 1.075 1.00 0.00 C ATOM 0 H LEU A 24 -6.686 3.681 0.700 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.184 1.291 1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.406 0.950 -0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.234 1.664 0.975 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.850 -0.210 2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.744 -2.261 1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.921 -0.927 1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.014 -1.373 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.323 -1.794 1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.497 -0.888 -0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.732 -0.119 1.398 1.00 0.00 H new ATOM 343 N SER A 25 -7.247 1.274 3.956 1.00 0.00 N ATOM 344 CA SER A 25 -6.949 1.443 5.373 1.00 0.00 C ATOM 345 C SER A 25 -5.867 0.465 5.822 1.00 0.00 C ATOM 346 O SER A 25 -5.656 -0.574 5.197 1.00 0.00 O ATOM 347 CB SER A 25 -8.214 1.241 6.210 1.00 0.00 C ATOM 348 OG SER A 25 -8.713 -0.078 6.069 1.00 0.00 O ATOM 0 H SER A 25 -7.742 0.412 3.729 1.00 0.00 H new ATOM 0 HA SER A 25 -6.581 2.458 5.522 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.995 1.440 7.259 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.976 1.957 5.902 1.00 0.00 H new ATOM 0 HG SER A 25 -9.520 -0.182 6.615 1.00 0.00 H new ATOM 354 N PHE A 26 -5.184 0.806 6.909 1.00 0.00 N ATOM 355 CA PHE A 26 -4.123 -0.040 7.442 1.00 0.00 C ATOM 356 C PHE A 26 -3.676 0.449 8.817 1.00 0.00 C ATOM 357 O PHE A 26 -4.062 1.531 9.258 1.00 0.00 O ATOM 358 CB PHE A 26 -2.930 -0.062 6.484 1.00 0.00 C ATOM 359 CG PHE A 26 -2.381 1.302 6.178 1.00 0.00 C ATOM 360 CD1 PHE A 26 -2.913 2.063 5.150 1.00 0.00 C ATOM 361 CD2 PHE A 26 -1.332 1.824 6.919 1.00 0.00 C ATOM 362 CE1 PHE A 26 -2.411 3.319 4.866 1.00 0.00 C ATOM 363 CE2 PHE A 26 -0.826 3.079 6.640 1.00 0.00 C ATOM 364 CZ PHE A 26 -1.365 3.827 5.611 1.00 0.00 C ATOM 0 H PHE A 26 -5.346 1.663 7.438 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.516 -1.051 7.546 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.139 -0.675 6.916 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.231 -0.541 5.552 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.730 1.670 4.563 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.906 1.243 7.723 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.836 3.902 4.063 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.010 3.475 7.226 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.969 4.807 5.390 1.00 0.00 H new ATOM 374 N ARG A 27 -2.862 -0.358 9.489 1.00 0.00 N ATOM 375 CA ARG A 27 -2.364 -0.010 10.815 1.00 0.00 C ATOM 376 C ARG A 27 -0.844 -0.132 10.874 1.00 0.00 C ATOM 377 O ARG A 27 -0.235 -0.824 10.059 1.00 0.00 O ATOM 378 CB ARG A 27 -3.000 -0.910 11.875 1.00 0.00 C ATOM 379 CG ARG A 27 -4.519 -0.924 11.830 1.00 0.00 C ATOM 380 CD ARG A 27 -5.113 -1.347 13.164 1.00 0.00 C ATOM 381 NE ARG A 27 -5.283 -2.795 13.254 1.00 0.00 N ATOM 382 CZ ARG A 27 -4.310 -3.629 13.601 1.00 0.00 C ATOM 383 NH1 ARG A 27 -3.103 -3.162 13.891 1.00 0.00 N ATOM 384 NH2 ARG A 27 -4.543 -4.934 13.660 1.00 0.00 N ATOM 0 H ARG A 27 -2.533 -1.257 9.138 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.637 1.026 11.017 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.632 -1.927 11.744 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.677 -0.579 12.862 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.885 0.068 11.566 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.854 -1.606 11.049 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.466 -1.007 13.973 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.078 -0.860 13.302 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.200 -3.187 13.038 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.920 -2.159 13.848 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.358 -3.805 14.157 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.470 -5.297 13.439 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.795 -5.574 13.927 1.00 0.00 H new ATOM 398 N ALA A 28 -0.238 0.545 11.844 1.00 0.00 N ATOM 399 CA ALA A 28 1.209 0.511 12.010 1.00 0.00 C ATOM 400 C ALA A 28 1.742 -0.913 11.894 1.00 0.00 C ATOM 401 O ALA A 28 1.394 -1.783 12.691 1.00 0.00 O ATOM 402 CB ALA A 28 1.601 1.116 13.351 1.00 0.00 C ATOM 0 H ALA A 28 -0.727 1.124 12.527 1.00 0.00 H new ATOM 0 HA ALA A 28 1.655 1.104 11.212 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.685 1.084 13.462 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.262 2.151 13.396 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.137 0.547 14.157 1.00 0.00 H new ATOM 408 N GLY A 29 2.588 -1.144 10.894 1.00 0.00 N ATOM 409 CA GLY A 29 3.154 -2.464 10.692 1.00 0.00 C ATOM 410 C GLY A 29 2.516 -3.196 9.528 1.00 0.00 C ATOM 411 O GLY A 29 3.186 -3.941 8.811 1.00 0.00 O ATOM 0 H GLY A 29 2.891 -0.440 10.221 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.226 -2.373 10.517 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.028 -3.053 11.601 1.00 0.00 H new ATOM 415 N ASP A 30 1.218 -2.987 9.339 1.00 0.00 N ATOM 416 CA ASP A 30 0.489 -3.633 8.254 1.00 0.00 C ATOM 417 C ASP A 30 1.314 -3.636 6.971 1.00 0.00 C ATOM 418 O ASP A 30 1.528 -2.591 6.355 1.00 0.00 O ATOM 419 CB ASP A 30 -0.846 -2.925 8.015 1.00 0.00 C ATOM 420 CG ASP A 30 -1.934 -3.411 8.952 1.00 0.00 C ATOM 421 OD1 ASP A 30 -1.700 -3.423 10.178 1.00 0.00 O ATOM 422 OD2 ASP A 30 -3.021 -3.781 8.458 1.00 0.00 O ATOM 0 H ASP A 30 0.649 -2.375 9.923 1.00 0.00 H new ATOM 0 HA ASP A 30 0.297 -4.666 8.543 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.713 -1.851 8.144 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.160 -3.086 6.984 1.00 0.00 H new ATOM 427 N LYS A 31 1.776 -4.816 6.573 1.00 0.00 N ATOM 428 CA LYS A 31 2.578 -4.957 5.363 1.00 0.00 C ATOM 429 C LYS A 31 1.753 -4.630 4.123 1.00 0.00 C ATOM 430 O LYS A 31 0.714 -5.245 3.876 1.00 0.00 O ATOM 431 CB LYS A 31 3.135 -6.378 5.258 1.00 0.00 C ATOM 432 CG LYS A 31 3.915 -6.818 6.485 1.00 0.00 C ATOM 433 CD LYS A 31 5.258 -6.113 6.575 1.00 0.00 C ATOM 434 CE LYS A 31 5.981 -6.453 7.870 1.00 0.00 C ATOM 435 NZ LYS A 31 5.282 -5.891 9.059 1.00 0.00 N ATOM 0 H LYS A 31 1.609 -5.690 7.071 1.00 0.00 H new ATOM 0 HA LYS A 31 3.407 -4.252 5.423 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.310 -7.071 5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.783 -6.442 4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.332 -6.608 7.382 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.071 -7.896 6.451 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.878 -6.399 5.725 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.109 -5.035 6.512 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.056 -7.536 7.971 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.999 -6.065 7.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.973 -5.420 9.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.569 -5.201 8.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.815 -6.659 9.582 1.00 0.00 H new ATOM 449 N LEU A 32 2.221 -3.660 3.345 1.00 0.00 N ATOM 450 CA LEU A 32 1.527 -3.253 2.129 1.00 0.00 C ATOM 451 C LEU A 32 2.492 -3.181 0.949 1.00 0.00 C ATOM 452 O LEU A 32 3.614 -2.693 1.082 1.00 0.00 O ATOM 453 CB LEU A 32 0.852 -1.895 2.333 1.00 0.00 C ATOM 454 CG LEU A 32 -0.207 -1.831 3.434 1.00 0.00 C ATOM 455 CD1 LEU A 32 -0.268 -0.436 4.036 1.00 0.00 C ATOM 456 CD2 LEU A 32 -1.568 -2.239 2.890 1.00 0.00 C ATOM 0 H LEU A 32 3.078 -3.141 3.535 1.00 0.00 H new ATOM 0 HA LEU A 32 0.766 -4.001 1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.624 -1.158 2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.388 -1.597 1.393 1.00 0.00 H new ATOM 0 HG LEU A 32 0.072 -2.532 4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.027 -0.410 4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.702 -0.181 4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.522 0.285 3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.309 -2.187 3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.855 -1.564 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.516 -3.259 2.508 1.00 0.00 H new ATOM 468 N GLN A 33 2.045 -3.669 -0.204 1.00 0.00 N ATOM 469 CA GLN A 33 2.869 -3.658 -1.407 1.00 0.00 C ATOM 470 C GLN A 33 2.458 -2.523 -2.339 1.00 0.00 C ATOM 471 O GLN A 33 1.301 -2.432 -2.750 1.00 0.00 O ATOM 472 CB GLN A 33 2.760 -4.998 -2.137 1.00 0.00 C ATOM 473 CG GLN A 33 3.594 -5.069 -3.406 1.00 0.00 C ATOM 474 CD GLN A 33 3.060 -6.082 -4.399 1.00 0.00 C ATOM 475 OE1 GLN A 33 2.957 -5.802 -5.594 1.00 0.00 O ATOM 476 NE2 GLN A 33 2.717 -7.268 -3.910 1.00 0.00 N ATOM 0 H GLN A 33 1.118 -4.076 -0.330 1.00 0.00 H new ATOM 0 HA GLN A 33 3.904 -3.499 -1.106 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.071 -5.796 -1.463 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.715 -5.182 -2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.620 -4.085 -3.875 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.621 -5.326 -3.147 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.819 -7.457 -2.913 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.352 -7.990 -4.531 1.00 0.00 H new ATOM 485 N VAL A 34 3.413 -1.658 -2.667 1.00 0.00 N ATOM 486 CA VAL A 34 3.150 -0.529 -3.551 1.00 0.00 C ATOM 487 C VAL A 34 3.169 -0.960 -5.014 1.00 0.00 C ATOM 488 O VAL A 34 4.165 -1.495 -5.502 1.00 0.00 O ATOM 489 CB VAL A 34 4.181 0.596 -3.346 1.00 0.00 C ATOM 490 CG1 VAL A 34 3.981 1.699 -4.374 1.00 0.00 C ATOM 491 CG2 VAL A 34 4.089 1.151 -1.932 1.00 0.00 C ATOM 0 H VAL A 34 4.375 -1.718 -2.334 1.00 0.00 H new ATOM 0 HA VAL A 34 2.158 -0.154 -3.298 1.00 0.00 H new ATOM 0 HB VAL A 34 5.179 0.180 -3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.719 2.485 -4.213 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.101 1.288 -5.376 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.979 2.115 -4.271 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.825 1.945 -1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.089 1.552 -1.763 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.287 0.354 -1.215 1.00 0.00 H new ATOM 501 N LEU A 35 2.063 -0.722 -5.709 1.00 0.00 N ATOM 502 CA LEU A 35 1.951 -1.084 -7.118 1.00 0.00 C ATOM 503 C LEU A 35 2.118 0.142 -8.010 1.00 0.00 C ATOM 504 O LEU A 35 2.936 0.145 -8.930 1.00 0.00 O ATOM 505 CB LEU A 35 0.599 -1.747 -7.389 1.00 0.00 C ATOM 506 CG LEU A 35 0.060 -2.650 -6.279 1.00 0.00 C ATOM 507 CD1 LEU A 35 -1.451 -2.783 -6.386 1.00 0.00 C ATOM 508 CD2 LEU A 35 0.723 -4.019 -6.337 1.00 0.00 C ATOM 0 H LEU A 35 1.230 -0.280 -5.320 1.00 0.00 H new ATOM 0 HA LEU A 35 2.748 -1.791 -7.351 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.135 -0.964 -7.582 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.683 -2.337 -8.302 1.00 0.00 H new ATOM 0 HG LEU A 35 0.297 -2.194 -5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.817 -3.429 -5.588 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.910 -1.799 -6.295 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.711 -3.217 -7.352 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.328 -4.649 -5.540 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.517 -4.483 -7.302 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.800 -3.907 -6.211 1.00 0.00 H new ATOM 520 N ASP A 36 1.338 1.180 -7.731 1.00 0.00 N ATOM 521 CA ASP A 36 1.401 2.414 -8.507 1.00 0.00 C ATOM 522 C ASP A 36 2.085 3.521 -7.711 1.00 0.00 C ATOM 523 O ASP A 36 1.785 3.732 -6.535 1.00 0.00 O ATOM 524 CB ASP A 36 -0.004 2.856 -8.917 1.00 0.00 C ATOM 525 CG ASP A 36 -0.011 3.623 -10.225 1.00 0.00 C ATOM 526 OD1 ASP A 36 0.874 4.484 -10.412 1.00 0.00 O ATOM 527 OD2 ASP A 36 -0.902 3.364 -11.060 1.00 0.00 O ATOM 0 H ASP A 36 0.655 1.192 -6.974 1.00 0.00 H new ATOM 0 HA ASP A 36 1.988 2.221 -9.405 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.645 1.979 -9.010 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.429 3.480 -8.131 1.00 0.00 H new ATOM 532 N THR A 37 3.005 4.228 -8.360 1.00 0.00 N ATOM 533 CA THR A 37 3.733 5.312 -7.713 1.00 0.00 C ATOM 534 C THR A 37 3.795 6.544 -8.608 1.00 0.00 C ATOM 535 O THR A 37 4.840 7.182 -8.732 1.00 0.00 O ATOM 536 CB THR A 37 5.167 4.886 -7.346 1.00 0.00 C ATOM 537 OG1 THR A 37 5.812 4.306 -8.485 1.00 0.00 O ATOM 538 CG2 THR A 37 5.158 3.887 -6.198 1.00 0.00 C ATOM 0 H THR A 37 3.263 4.069 -9.334 1.00 0.00 H new ATOM 0 HA THR A 37 3.190 5.556 -6.800 1.00 0.00 H new ATOM 0 HB THR A 37 5.716 5.773 -7.030 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.724 4.039 -8.244 1.00 0.00 H new ATOM 0 HG21 THR A 37 6.182 3.601 -5.957 1.00 0.00 H new ATOM 0 HG22 THR A 37 4.693 4.342 -5.324 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.593 3.002 -6.490 1.00 0.00 H new ATOM 546 N SER A 38 2.668 6.874 -9.231 1.00 0.00 N ATOM 547 CA SER A 38 2.595 8.029 -10.119 1.00 0.00 C ATOM 548 C SER A 38 2.481 9.322 -9.318 1.00 0.00 C ATOM 549 O SER A 38 3.262 10.255 -9.509 1.00 0.00 O ATOM 550 CB SER A 38 1.402 7.895 -11.067 1.00 0.00 C ATOM 551 OG SER A 38 1.772 7.225 -12.260 1.00 0.00 O ATOM 0 H SER A 38 1.793 6.358 -9.137 1.00 0.00 H new ATOM 0 HA SER A 38 3.513 8.065 -10.706 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.600 7.347 -10.572 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.012 8.884 -11.307 1.00 0.00 H new ATOM 0 HG SER A 38 0.992 7.150 -12.849 1.00 0.00 H new ATOM 557 N HIS A 39 1.500 9.371 -8.422 1.00 0.00 N ATOM 558 CA HIS A 39 1.283 10.550 -7.591 1.00 0.00 C ATOM 559 C HIS A 39 2.344 10.649 -6.500 1.00 0.00 C ATOM 560 O HIS A 39 2.829 9.635 -5.999 1.00 0.00 O ATOM 561 CB HIS A 39 -0.110 10.506 -6.961 1.00 0.00 C ATOM 562 CG HIS A 39 -0.692 11.861 -6.699 1.00 0.00 C ATOM 563 ND1 HIS A 39 -1.731 12.076 -5.819 1.00 0.00 N ATOM 564 CD2 HIS A 39 -0.372 13.075 -7.205 1.00 0.00 C ATOM 565 CE1 HIS A 39 -2.027 13.363 -5.796 1.00 0.00 C ATOM 566 NE2 HIS A 39 -1.216 13.992 -6.628 1.00 0.00 N ATOM 0 H HIS A 39 0.844 8.609 -8.253 1.00 0.00 H new ATOM 0 HA HIS A 39 1.359 11.432 -8.228 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.780 9.953 -7.619 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.058 9.954 -6.022 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.403 13.284 -7.928 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.800 13.823 -5.199 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.217 14.995 -6.812 1.00 0.00 H new ATOM 575 N GLU A 40 2.700 11.878 -6.137 1.00 0.00 N ATOM 576 CA GLU A 40 3.706 12.108 -5.106 1.00 0.00 C ATOM 577 C GLU A 40 3.055 12.247 -3.733 1.00 0.00 C ATOM 578 O GLU A 40 3.323 13.199 -3.000 1.00 0.00 O ATOM 579 CB GLU A 40 4.519 13.364 -5.427 1.00 0.00 C ATOM 580 CG GLU A 40 3.670 14.614 -5.587 1.00 0.00 C ATOM 581 CD GLU A 40 4.482 15.819 -6.022 1.00 0.00 C ATOM 582 OE1 GLU A 40 5.192 15.718 -7.044 1.00 0.00 O ATOM 583 OE2 GLU A 40 4.407 16.862 -5.339 1.00 0.00 O ATOM 0 H GLU A 40 2.307 12.728 -6.541 1.00 0.00 H new ATOM 0 HA GLU A 40 4.374 11.247 -5.087 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.247 13.528 -4.632 1.00 0.00 H new ATOM 0 HB3 GLU A 40 5.082 13.197 -6.345 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.886 14.425 -6.320 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.175 14.836 -4.642 1.00 0.00 H new ATOM 590 N GLY A 41 2.198 11.290 -3.391 1.00 0.00 N ATOM 591 CA GLY A 41 1.521 11.324 -2.107 1.00 0.00 C ATOM 592 C GLY A 41 0.642 10.109 -1.883 1.00 0.00 C ATOM 593 O GLY A 41 0.689 9.489 -0.820 1.00 0.00 O ATOM 0 H GLY A 41 1.960 10.492 -3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 41 2.262 11.384 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.912 12.226 -2.045 1.00 0.00 H new ATOM 597 N TRP A 42 -0.161 9.770 -2.884 1.00 0.00 N ATOM 598 CA TRP A 42 -1.056 8.622 -2.790 1.00 0.00 C ATOM 599 C TRP A 42 -0.601 7.500 -3.716 1.00 0.00 C ATOM 600 O TRP A 42 -0.580 7.660 -4.936 1.00 0.00 O ATOM 601 CB TRP A 42 -2.488 9.036 -3.135 1.00 0.00 C ATOM 602 CG TRP A 42 -3.061 10.043 -2.184 1.00 0.00 C ATOM 603 CD1 TRP A 42 -3.078 11.399 -2.339 1.00 0.00 C ATOM 604 CD2 TRP A 42 -3.697 9.772 -0.930 1.00 0.00 C ATOM 605 NE1 TRP A 42 -3.687 11.988 -1.257 1.00 0.00 N ATOM 606 CE2 TRP A 42 -4.076 11.011 -0.379 1.00 0.00 C ATOM 607 CE3 TRP A 42 -3.985 8.603 -0.221 1.00 0.00 C ATOM 608 CZ2 TRP A 42 -4.727 11.112 0.848 1.00 0.00 C ATOM 609 CZ3 TRP A 42 -4.631 8.705 0.997 1.00 0.00 C ATOM 610 CH2 TRP A 42 -4.997 9.952 1.521 1.00 0.00 C ATOM 0 H TRP A 42 -0.211 10.273 -3.770 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.029 8.255 -1.764 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.506 9.448 -4.144 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.123 8.150 -3.141 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.673 11.931 -3.187 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -3.827 12.990 -1.128 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.708 7.637 -0.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.009 12.072 1.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.857 7.808 1.554 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -5.502 9.998 2.475 1.00 0.00 H new ATOM 621 N TRP A 43 -0.239 6.365 -3.129 1.00 0.00 N ATOM 622 CA TRP A 43 0.216 5.215 -3.903 1.00 0.00 C ATOM 623 C TRP A 43 -0.800 4.080 -3.840 1.00 0.00 C ATOM 624 O TRP A 43 -1.429 3.854 -2.805 1.00 0.00 O ATOM 625 CB TRP A 43 1.572 4.732 -3.389 1.00 0.00 C ATOM 626 CG TRP A 43 2.683 5.707 -3.636 1.00 0.00 C ATOM 627 CD1 TRP A 43 2.691 6.727 -4.543 1.00 0.00 C ATOM 628 CD2 TRP A 43 3.949 5.751 -2.968 1.00 0.00 C ATOM 629 NE1 TRP A 43 3.885 7.404 -4.480 1.00 0.00 N ATOM 630 CE2 TRP A 43 4.674 6.825 -3.521 1.00 0.00 C ATOM 631 CE3 TRP A 43 4.539 4.990 -1.956 1.00 0.00 C ATOM 632 CZ2 TRP A 43 5.958 7.154 -3.094 1.00 0.00 C ATOM 633 CZ3 TRP A 43 5.814 5.317 -1.534 1.00 0.00 C ATOM 634 CH2 TRP A 43 6.512 6.391 -2.102 1.00 0.00 C ATOM 0 H TRP A 43 -0.252 6.216 -2.120 1.00 0.00 H new ATOM 0 HA TRP A 43 0.320 5.527 -4.942 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.499 4.539 -2.319 1.00 0.00 H new ATOM 0 HB3 TRP A 43 1.817 3.784 -3.868 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.878 6.967 -5.212 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.142 8.207 -5.054 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.008 4.161 -1.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.497 7.982 -3.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.280 4.735 -0.753 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.507 6.621 -1.750 1.00 0.00 H new ATOM 645 N LEU A 44 -0.956 3.368 -4.951 1.00 0.00 N ATOM 646 CA LEU A 44 -1.896 2.255 -5.021 1.00 0.00 C ATOM 647 C LEU A 44 -1.240 0.958 -4.557 1.00 0.00 C ATOM 648 O LEU A 44 -0.523 0.308 -5.317 1.00 0.00 O ATOM 649 CB LEU A 44 -2.420 2.093 -6.449 1.00 0.00 C ATOM 650 CG LEU A 44 -3.392 0.935 -6.680 1.00 0.00 C ATOM 651 CD1 LEU A 44 -4.746 1.243 -6.060 1.00 0.00 C ATOM 652 CD2 LEU A 44 -3.537 0.650 -8.168 1.00 0.00 C ATOM 0 H LEU A 44 -0.443 3.542 -5.816 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.732 2.475 -4.357 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.914 3.020 -6.741 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.567 1.963 -7.115 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.989 0.045 -6.197 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -5.424 0.408 -6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -4.628 1.397 -4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -5.157 2.145 -6.513 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.232 -0.177 -8.314 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.918 1.538 -8.673 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.565 0.385 -8.584 1.00 0.00 H new ATOM 664 N ALA A 45 -1.493 0.587 -3.306 1.00 0.00 N ATOM 665 CA ALA A 45 -0.931 -0.634 -2.743 1.00 0.00 C ATOM 666 C ALA A 45 -2.025 -1.648 -2.430 1.00 0.00 C ATOM 667 O ALA A 45 -3.209 -1.311 -2.403 1.00 0.00 O ATOM 668 CB ALA A 45 -0.128 -0.316 -1.490 1.00 0.00 C ATOM 0 H ALA A 45 -2.084 1.115 -2.663 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.266 -1.075 -3.485 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.286 -1.237 -1.080 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.684 0.366 -1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.778 0.151 -0.750 1.00 0.00 H new ATOM 674 N ARG A 46 -1.622 -2.893 -2.195 1.00 0.00 N ATOM 675 CA ARG A 46 -2.569 -3.957 -1.886 1.00 0.00 C ATOM 676 C ARG A 46 -2.184 -4.669 -0.592 1.00 0.00 C ATOM 677 O ARG A 46 -1.001 -4.810 -0.278 1.00 0.00 O ATOM 678 CB ARG A 46 -2.631 -4.964 -3.036 1.00 0.00 C ATOM 679 CG ARG A 46 -1.409 -5.863 -3.124 1.00 0.00 C ATOM 680 CD ARG A 46 -1.611 -6.980 -4.137 1.00 0.00 C ATOM 681 NE ARG A 46 -0.604 -8.028 -4.004 1.00 0.00 N ATOM 682 CZ ARG A 46 -0.346 -8.924 -4.951 1.00 0.00 C ATOM 683 NH1 ARG A 46 -1.018 -8.898 -6.093 1.00 0.00 N ATOM 684 NH2 ARG A 46 0.586 -9.848 -4.755 1.00 0.00 N ATOM 0 H ARG A 46 -0.646 -3.189 -2.213 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.553 -3.506 -1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.520 -5.584 -2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.742 -4.423 -3.976 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.539 -5.269 -3.404 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.200 -6.292 -2.144 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.603 -7.412 -4.007 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.573 -6.567 -5.145 1.00 0.00 H new ATOM 0 HE ARG A 46 -0.069 -8.075 -3.137 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.735 -8.189 -6.247 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.818 -9.587 -6.818 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.105 -9.871 -3.877 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.784 -10.535 -5.482 1.00 0.00 H new ATOM 698 N HIS A 47 -3.189 -5.116 0.154 1.00 0.00 N ATOM 699 CA HIS A 47 -2.955 -5.813 1.414 1.00 0.00 C ATOM 700 C HIS A 47 -2.202 -7.119 1.180 1.00 0.00 C ATOM 701 O HIS A 47 -2.605 -7.941 0.355 1.00 0.00 O ATOM 702 CB HIS A 47 -4.282 -6.095 2.119 1.00 0.00 C ATOM 703 CG HIS A 47 -4.713 -4.999 3.044 1.00 0.00 C ATOM 704 ND1 HIS A 47 -4.016 -4.659 4.184 1.00 0.00 N ATOM 705 CD2 HIS A 47 -5.776 -4.163 2.993 1.00 0.00 C ATOM 706 CE1 HIS A 47 -4.632 -3.663 4.795 1.00 0.00 C ATOM 707 NE2 HIS A 47 -5.704 -3.343 4.091 1.00 0.00 N ATOM 0 H HIS A 47 -4.173 -5.008 -0.092 1.00 0.00 H new ATOM 0 HA HIS A 47 -2.345 -5.171 2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -5.057 -6.252 1.368 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -4.194 -7.023 2.684 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -6.540 -4.145 2.229 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -4.314 -3.191 5.713 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -6.369 -2.606 4.326 1.00 0.00 H new ATOM 716 N LEU A 48 -1.108 -7.305 1.909 1.00 0.00 N ATOM 717 CA LEU A 48 -0.298 -8.511 1.781 1.00 0.00 C ATOM 718 C LEU A 48 -0.633 -9.512 2.883 1.00 0.00 C ATOM 719 O LEU A 48 -0.543 -10.722 2.682 1.00 0.00 O ATOM 720 CB LEU A 48 1.189 -8.158 1.831 1.00 0.00 C ATOM 721 CG LEU A 48 1.675 -7.147 0.792 1.00 0.00 C ATOM 722 CD1 LEU A 48 3.087 -6.685 1.116 1.00 0.00 C ATOM 723 CD2 LEU A 48 1.615 -7.747 -0.605 1.00 0.00 C ATOM 0 H LEU A 48 -0.761 -6.635 2.596 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.524 -8.970 0.818 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.416 -7.767 2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.764 -9.076 1.711 1.00 0.00 H new ATOM 0 HG LEU A 48 1.016 -6.280 0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.416 -5.966 0.366 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.099 -6.215 2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.760 -7.543 1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.965 -7.013 -1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.250 -8.632 -0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.587 -8.026 -0.837 1.00 0.00 H new ATOM 735 N GLU A 49 -1.021 -8.996 4.045 1.00 0.00 N ATOM 736 CA GLU A 49 -1.370 -9.845 5.178 1.00 0.00 C ATOM 737 C GLU A 49 -2.701 -10.553 4.937 1.00 0.00 C ATOM 738 O GLU A 49 -3.754 -10.083 5.368 1.00 0.00 O ATOM 739 CB GLU A 49 -1.446 -9.016 6.461 1.00 0.00 C ATOM 740 CG GLU A 49 -0.087 -8.595 6.995 1.00 0.00 C ATOM 741 CD GLU A 49 -0.148 -8.119 8.433 1.00 0.00 C ATOM 742 OE1 GLU A 49 -0.826 -7.104 8.695 1.00 0.00 O ATOM 743 OE2 GLU A 49 0.484 -8.761 9.298 1.00 0.00 O ATOM 0 H GLU A 49 -1.102 -7.995 4.226 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.591 -10.599 5.288 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.045 -8.125 6.273 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.965 -9.593 7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.604 -9.435 6.923 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.314 -7.798 6.369 1.00 0.00 H new ATOM 882 N LEU A 59 -9.134 -4.523 -1.491 1.00 0.00 N ATOM 883 CA LEU A 59 -7.885 -5.002 -0.910 1.00 0.00 C ATOM 884 C LEU A 59 -6.733 -4.059 -1.243 1.00 0.00 C ATOM 885 O LEU A 59 -5.699 -4.068 -0.575 1.00 0.00 O ATOM 886 CB LEU A 59 -7.570 -6.410 -1.417 1.00 0.00 C ATOM 887 CG LEU A 59 -7.565 -6.591 -2.936 1.00 0.00 C ATOM 888 CD1 LEU A 59 -6.596 -7.691 -3.340 1.00 0.00 C ATOM 889 CD2 LEU A 59 -8.967 -6.901 -3.440 1.00 0.00 C ATOM 0 HA LEU A 59 -8.005 -5.032 0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -6.593 -6.703 -1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -8.299 -7.099 -0.991 1.00 0.00 H new ATOM 0 HG LEU A 59 -7.234 -5.658 -3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.606 -7.805 -4.424 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.590 -7.428 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.896 -8.629 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.945 -7.027 -4.523 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.326 -7.819 -2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.636 -6.079 -3.184 1.00 0.00 H new ATOM 901 N GLN A 60 -6.920 -3.247 -2.278 1.00 0.00 N ATOM 902 CA GLN A 60 -5.897 -2.297 -2.698 1.00 0.00 C ATOM 903 C GLN A 60 -6.515 -0.945 -3.038 1.00 0.00 C ATOM 904 O GLN A 60 -7.566 -0.874 -3.672 1.00 0.00 O ATOM 905 CB GLN A 60 -5.133 -2.840 -3.907 1.00 0.00 C ATOM 906 CG GLN A 60 -5.981 -2.948 -5.164 1.00 0.00 C ATOM 907 CD GLN A 60 -5.172 -3.354 -6.381 1.00 0.00 C ATOM 908 OE1 GLN A 60 -4.543 -4.412 -6.397 1.00 0.00 O ATOM 909 NE2 GLN A 60 -5.184 -2.513 -7.408 1.00 0.00 N ATOM 0 H GLN A 60 -7.770 -3.228 -2.841 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.203 -2.160 -1.869 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.280 -2.192 -4.109 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.734 -3.824 -3.662 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.775 -3.677 -5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.463 -1.989 -5.356 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -5.719 -1.647 -7.352 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.658 -2.733 -8.254 1.00 0.00 H new ATOM 918 N GLY A 61 -5.855 0.126 -2.610 1.00 0.00 N ATOM 919 CA GLY A 61 -6.355 1.462 -2.878 1.00 0.00 C ATOM 920 C GLY A 61 -5.290 2.526 -2.703 1.00 0.00 C ATOM 921 O GLY A 61 -4.098 2.220 -2.662 1.00 0.00 O ATOM 0 H GLY A 61 -4.983 0.093 -2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.742 1.504 -3.896 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -7.190 1.675 -2.210 1.00 0.00 H new ATOM 925 N TYR A 62 -5.719 3.779 -2.602 1.00 0.00 N ATOM 926 CA TYR A 62 -4.792 4.893 -2.435 1.00 0.00 C ATOM 927 C TYR A 62 -4.400 5.060 -0.970 1.00 0.00 C ATOM 928 O TYR A 62 -5.257 5.099 -0.087 1.00 0.00 O ATOM 929 CB TYR A 62 -5.419 6.187 -2.957 1.00 0.00 C ATOM 930 CG TYR A 62 -5.567 6.223 -4.461 1.00 0.00 C ATOM 931 CD1 TYR A 62 -4.483 5.972 -5.293 1.00 0.00 C ATOM 932 CD2 TYR A 62 -6.793 6.509 -5.051 1.00 0.00 C ATOM 933 CE1 TYR A 62 -4.615 6.005 -6.668 1.00 0.00 C ATOM 934 CE2 TYR A 62 -6.934 6.542 -6.425 1.00 0.00 C ATOM 935 CZ TYR A 62 -5.842 6.290 -7.229 1.00 0.00 C ATOM 936 OH TYR A 62 -5.977 6.323 -8.598 1.00 0.00 O ATOM 0 H TYR A 62 -6.702 4.049 -2.633 1.00 0.00 H new ATOM 0 HA TYR A 62 -3.893 4.674 -3.011 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -6.400 6.316 -2.500 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -4.807 7.031 -2.640 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -3.521 5.747 -4.857 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -7.650 6.709 -4.425 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.762 5.809 -7.300 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.894 6.764 -6.867 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.905 6.537 -8.830 1.00 0.00 H new ATOM 946 N ILE A 63 -3.098 5.160 -0.721 1.00 0.00 N ATOM 947 CA ILE A 63 -2.591 5.324 0.635 1.00 0.00 C ATOM 948 C ILE A 63 -1.454 6.340 0.678 1.00 0.00 C ATOM 949 O ILE A 63 -0.663 6.463 -0.257 1.00 0.00 O ATOM 950 CB ILE A 63 -2.092 3.988 1.216 1.00 0.00 C ATOM 951 CG1 ILE A 63 -0.896 3.472 0.412 1.00 0.00 C ATOM 952 CG2 ILE A 63 -3.214 2.962 1.224 1.00 0.00 C ATOM 953 CD1 ILE A 63 -0.079 2.432 1.145 1.00 0.00 C ATOM 0 H ILE A 63 -2.376 5.130 -1.441 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.422 5.686 1.240 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.770 4.153 2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.255 3.046 -0.525 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.252 4.313 0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.846 2.023 1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.038 3.329 1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.564 2.797 0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 63 0.751 2.112 0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.310 2.860 2.069 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.709 1.574 1.379 1.00 0.00 H new ATOM 965 N PRO A 64 -1.369 7.087 1.789 1.00 0.00 N ATOM 966 CA PRO A 64 -0.331 8.104 1.981 1.00 0.00 C ATOM 967 C PRO A 64 1.053 7.492 2.168 1.00 0.00 C ATOM 968 O PRO A 64 1.259 6.656 3.047 1.00 0.00 O ATOM 969 CB PRO A 64 -0.774 8.825 3.257 1.00 0.00 C ATOM 970 CG PRO A 64 -1.592 7.822 3.994 1.00 0.00 C ATOM 971 CD PRO A 64 -2.279 6.995 2.943 1.00 0.00 C ATOM 0 HA PRO A 64 -0.237 8.759 1.115 1.00 0.00 H new ATOM 0 HB2 PRO A 64 0.084 9.147 3.848 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -1.356 9.717 3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -0.965 7.200 4.632 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -2.319 8.312 4.642 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -2.413 5.963 3.268 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.269 7.386 2.707 1.00 0.00 H new ATOM 979 N SER A 65 1.999 7.915 1.336 1.00 0.00 N ATOM 980 CA SER A 65 3.363 7.406 1.407 1.00 0.00 C ATOM 981 C SER A 65 4.044 7.855 2.697 1.00 0.00 C ATOM 982 O SER A 65 4.673 7.057 3.390 1.00 0.00 O ATOM 983 CB SER A 65 4.172 7.881 0.198 1.00 0.00 C ATOM 984 OG SER A 65 4.530 9.246 0.328 1.00 0.00 O ATOM 0 H SER A 65 1.846 8.609 0.605 1.00 0.00 H new ATOM 0 HA SER A 65 3.318 6.317 1.400 1.00 0.00 H new ATOM 0 HB2 SER A 65 5.072 7.274 0.097 1.00 0.00 H new ATOM 0 HB3 SER A 65 3.589 7.740 -0.712 1.00 0.00 H new ATOM 0 HG SER A 65 5.048 9.525 -0.456 1.00 0.00 H new ATOM 990 N ASN A 66 3.912 9.139 3.011 1.00 0.00 N ATOM 991 CA ASN A 66 4.515 9.697 4.217 1.00 0.00 C ATOM 992 C ASN A 66 4.207 8.826 5.431 1.00 0.00 C ATOM 993 O ASN A 66 4.997 8.753 6.372 1.00 0.00 O ATOM 994 CB ASN A 66 4.007 11.120 4.454 1.00 0.00 C ATOM 995 CG ASN A 66 4.060 11.970 3.199 1.00 0.00 C ATOM 996 OD1 ASN A 66 3.143 11.944 2.379 1.00 0.00 O ATOM 997 ND2 ASN A 66 5.139 12.729 3.044 1.00 0.00 N ATOM 0 H ASN A 66 3.393 9.813 2.448 1.00 0.00 H new ATOM 0 HA ASN A 66 5.595 9.723 4.075 1.00 0.00 H new ATOM 0 HB2 ASN A 66 2.981 11.080 4.819 1.00 0.00 H new ATOM 0 HB3 ASN A 66 4.605 11.591 5.234 1.00 0.00 H new ATOM 0 HD21 ASN A 66 5.231 13.322 2.219 1.00 0.00 H new ATOM 0 HD22 ASN A 66 5.875 12.719 3.750 1.00 0.00 H new ATOM 1004 N TYR A 67 3.054 8.167 5.403 1.00 0.00 N ATOM 1005 CA TYR A 67 2.640 7.302 6.501 1.00 0.00 C ATOM 1006 C TYR A 67 3.461 6.017 6.522 1.00 0.00 C ATOM 1007 O TYR A 67 3.718 5.447 7.583 1.00 0.00 O ATOM 1008 CB TYR A 67 1.152 6.968 6.383 1.00 0.00 C ATOM 1009 CG TYR A 67 0.247 7.996 7.023 1.00 0.00 C ATOM 1010 CD1 TYR A 67 0.278 9.326 6.619 1.00 0.00 C ATOM 1011 CD2 TYR A 67 -0.637 7.640 8.034 1.00 0.00 C ATOM 1012 CE1 TYR A 67 -0.546 10.269 7.202 1.00 0.00 C ATOM 1013 CE2 TYR A 67 -1.466 8.576 8.621 1.00 0.00 C ATOM 1014 CZ TYR A 67 -1.416 9.889 8.202 1.00 0.00 C ATOM 1015 OH TYR A 67 -2.239 10.825 8.786 1.00 0.00 O ATOM 0 H TYR A 67 2.389 8.216 4.631 1.00 0.00 H new ATOM 0 HA TYR A 67 2.812 7.837 7.435 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.892 6.874 5.329 1.00 0.00 H new ATOM 0 HB3 TYR A 67 0.969 5.998 6.844 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.958 9.627 5.836 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.677 6.613 8.367 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.509 11.298 6.876 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -2.149 8.281 9.404 1.00 0.00 H new ATOM 0 HH TYR A 67 -2.790 10.393 9.472 1.00 0.00 H new ATOM 1025 N VAL A 68 3.872 5.566 5.341 1.00 0.00 N ATOM 1026 CA VAL A 68 4.666 4.349 5.221 1.00 0.00 C ATOM 1027 C VAL A 68 6.104 4.667 4.828 1.00 0.00 C ATOM 1028 O VAL A 68 6.475 5.831 4.682 1.00 0.00 O ATOM 1029 CB VAL A 68 4.062 3.385 4.182 1.00 0.00 C ATOM 1030 CG1 VAL A 68 2.684 2.918 4.624 1.00 0.00 C ATOM 1031 CG2 VAL A 68 3.997 4.049 2.815 1.00 0.00 C ATOM 0 H VAL A 68 3.668 6.025 4.453 1.00 0.00 H new ATOM 0 HA VAL A 68 4.658 3.868 6.199 1.00 0.00 H new ATOM 0 HB VAL A 68 4.707 2.510 4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.274 2.238 3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 68 2.764 2.401 5.580 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.025 3.780 4.731 1.00 0.00 H new ATOM 0 HG21 VAL A 68 3.568 3.354 2.093 1.00 0.00 H new ATOM 0 HG22 VAL A 68 3.375 4.942 2.873 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.002 4.327 2.498 1.00 0.00 H new ATOM 1041 N ALA A 69 6.910 3.624 4.658 1.00 0.00 N ATOM 1042 CA ALA A 69 8.307 3.792 4.279 1.00 0.00 C ATOM 1043 C ALA A 69 8.885 2.496 3.722 1.00 0.00 C ATOM 1044 O ALA A 69 8.300 1.425 3.885 1.00 0.00 O ATOM 1045 CB ALA A 69 9.124 4.267 5.471 1.00 0.00 C ATOM 0 H ALA A 69 6.619 2.654 4.777 1.00 0.00 H new ATOM 0 HA ALA A 69 8.356 4.547 3.495 1.00 0.00 H new ATOM 0 HB1 ALA A 69 10.166 4.388 5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 69 8.734 5.222 5.822 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.059 3.532 6.273 1.00 0.00 H new ATOM 1051 N GLU A 70 10.035 2.600 3.063 1.00 0.00 N ATOM 1052 CA GLU A 70 10.690 1.435 2.481 1.00 0.00 C ATOM 1053 C GLU A 70 11.324 0.569 3.566 1.00 0.00 C ATOM 1054 O GLU A 70 12.334 0.943 4.163 1.00 0.00 O ATOM 1055 CB GLU A 70 11.755 1.871 1.473 1.00 0.00 C ATOM 1056 CG GLU A 70 11.203 2.147 0.085 1.00 0.00 C ATOM 1057 CD GLU A 70 12.287 2.203 -0.973 1.00 0.00 C ATOM 1058 OE1 GLU A 70 12.940 3.260 -1.098 1.00 0.00 O ATOM 1059 OE2 GLU A 70 12.483 1.190 -1.677 1.00 0.00 O ATOM 0 H GLU A 70 10.532 3.479 2.919 1.00 0.00 H new ATOM 0 HA GLU A 70 9.933 0.844 1.965 1.00 0.00 H new ATOM 0 HB2 GLU A 70 12.248 2.770 1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 70 12.517 1.095 1.404 1.00 0.00 H new ATOM 0 HG2 GLU A 70 10.484 1.370 -0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 70 10.661 3.093 0.095 1.00 0.00 H new ATOM 1066 N ASP A 71 10.724 -0.590 3.816 1.00 0.00 N ATOM 1067 CA ASP A 71 11.230 -1.510 4.828 1.00 0.00 C ATOM 1068 C ASP A 71 12.169 -2.539 4.206 1.00 0.00 C ATOM 1069 O ASP A 71 12.161 -2.748 2.993 1.00 0.00 O ATOM 1070 CB ASP A 71 10.069 -2.219 5.528 1.00 0.00 C ATOM 1071 CG ASP A 71 10.401 -2.597 6.958 1.00 0.00 C ATOM 1072 OD1 ASP A 71 11.603 -2.689 7.285 1.00 0.00 O ATOM 1073 OD2 ASP A 71 9.458 -2.801 7.752 1.00 0.00 O ATOM 0 H ASP A 71 9.887 -0.914 3.332 1.00 0.00 H new ATOM 0 HA ASP A 71 11.790 -0.931 5.563 1.00 0.00 H new ATOM 0 HB2 ASP A 71 9.193 -1.570 5.520 1.00 0.00 H new ATOM 0 HB3 ASP A 71 9.805 -3.117 4.969 1.00 0.00 H new