USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 318 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 71 ASN : amide:sc= -1.4! C(o=-0.38!,f=-3.2!) USER MOD Set 1.2: A 74 CYS SG : rot 72:sc= 0.47 USER MOD Set 1.3: A 86 ASN : amide:sc= 0.552 K(o=-0.38,f=1) USER MOD Set 2.1: A 61 CYS SG : rot 135:sc= 0.223 USER MOD Set 2.2: A 66 CYS SG : rot 70:sc= 0.299 USER MOD Set 2.3: A 85 CYS SG : rot -165:sc= 0.407 USER MOD Set 2.4: A 88 CYS SG : rot -136:sc= -1.42 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -157:sc= -0.0729 (180deg=-0.428) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= 1.26 K(o=1.3,f=-0.21) USER MOD Single : A 92 ASN : amide:sc= -0.97 X(o=-0.97,f=-0.57) USER MOD Single : A 93 GLN : amide:sc= -4.61! C(o=-4.6!,f=-3.5!) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 4.125 -1.856 -5.594 1.00 0.00 N ATOM 96 CA VAL A 59 3.697 -1.627 -4.219 1.00 0.00 C ATOM 97 C VAL A 59 2.188 -1.789 -4.079 1.00 0.00 C ATOM 98 O VAL A 59 1.432 -0.828 -4.225 1.00 0.00 O ATOM 99 CB VAL A 59 4.098 -0.221 -3.734 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.604 0.015 -2.315 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.606 -0.039 -3.819 1.00 0.00 C ATOM 0 HA VAL A 59 4.198 -2.373 -3.603 1.00 0.00 H new ATOM 0 HB VAL A 59 3.628 0.517 -4.384 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.896 1.013 -1.989 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.518 -0.072 -2.289 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.043 -0.727 -1.649 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.872 0.960 -3.473 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.098 -0.783 -3.193 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.930 -0.163 -4.852 1.00 0.00 H new ATOM 111 N LEU A 60 1.754 -3.012 -3.793 1.00 0.00 N ATOM 112 CA LEU A 60 0.334 -3.302 -3.632 1.00 0.00 C ATOM 113 C LEU A 60 -0.195 -2.721 -2.325 1.00 0.00 C ATOM 114 O LEU A 60 0.519 -2.664 -1.324 1.00 0.00 O ATOM 115 CB LEU A 60 0.094 -4.813 -3.666 1.00 0.00 C ATOM 116 CG LEU A 60 0.518 -5.531 -4.947 1.00 0.00 C ATOM 117 CD1 LEU A 60 0.000 -6.960 -4.954 1.00 0.00 C ATOM 118 CD2 LEU A 60 0.021 -4.775 -6.171 1.00 0.00 C ATOM 0 H LEU A 60 2.366 -3.819 -3.668 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.203 -2.837 -4.459 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.625 -5.264 -2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.969 -4.996 -3.506 1.00 0.00 H new ATOM 0 HG LEU A 60 1.607 -5.561 -4.981 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.312 -7.455 -5.874 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.405 -7.498 -4.097 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.088 -6.953 -4.897 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.332 -5.300 -7.074 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.067 -4.713 -6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 60 0.442 -3.769 -6.173 1.00 0.00 H new ATOM 130 N CYS A 61 -1.453 -2.292 -2.340 1.00 0.00 N ATOM 131 CA CYS A 61 -2.080 -1.716 -1.157 1.00 0.00 C ATOM 132 C CYS A 61 -2.306 -2.782 -0.088 1.00 0.00 C ATOM 133 O CYS A 61 -2.885 -3.834 -0.359 1.00 0.00 O ATOM 134 CB CYS A 61 -3.411 -1.060 -1.527 1.00 0.00 C ATOM 135 SG CYS A 61 -4.208 -0.168 -0.153 1.00 0.00 S ATOM 0 H CYS A 61 -2.058 -2.333 -3.160 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.409 -0.958 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.245 -0.364 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.093 -1.828 -1.892 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.629 0.988 -0.573 1.00 0.00 H new ATOM 140 N SER A 62 -1.843 -2.502 1.126 1.00 0.00 N ATOM 141 CA SER A 62 -1.991 -3.438 2.235 1.00 0.00 C ATOM 142 C SER A 62 -3.350 -4.130 2.184 1.00 0.00 C ATOM 143 O SER A 62 -3.438 -5.355 2.268 1.00 0.00 O ATOM 144 CB SER A 62 -1.827 -2.709 3.570 1.00 0.00 C ATOM 145 OG SER A 62 -2.317 -3.495 4.643 1.00 0.00 O ATOM 0 H SER A 62 -1.362 -1.635 1.367 1.00 0.00 H new ATOM 0 HA SER A 62 -1.213 -4.196 2.145 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.775 -2.478 3.735 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.361 -1.759 3.537 1.00 0.00 H new ATOM 0 HG SER A 62 -2.200 -3.008 5.485 1.00 0.00 H new ATOM 151 N ARG A 63 -4.407 -3.336 2.046 1.00 0.00 N ATOM 152 CA ARG A 63 -5.762 -3.871 1.985 1.00 0.00 C ATOM 153 C ARG A 63 -5.827 -5.081 1.058 1.00 0.00 C ATOM 154 O ARG A 63 -5.051 -5.193 0.109 1.00 0.00 O ATOM 155 CB ARG A 63 -6.737 -2.794 1.505 1.00 0.00 C ATOM 156 CG ARG A 63 -8.198 -3.159 1.712 1.00 0.00 C ATOM 157 CD ARG A 63 -8.714 -2.655 3.051 1.00 0.00 C ATOM 158 NE ARG A 63 -10.129 -2.961 3.242 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.573 -4.120 3.715 1.00 0.00 C ATOM 160 NH1 ARG A 63 -9.717 -5.077 4.044 1.00 0.00 N ATOM 161 NH2 ARG A 63 -11.876 -4.323 3.861 1.00 0.00 N ATOM 0 H ARG A 63 -4.351 -2.320 1.974 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.047 -4.188 2.988 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.526 -1.864 2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.565 -2.606 0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.798 -2.735 0.907 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.315 -4.241 1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.134 -3.106 3.856 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.564 -1.577 3.115 1.00 0.00 H new ATOM 0 HE ARG A 63 -10.814 -2.245 2.999 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -8.714 -4.924 3.934 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -10.061 -5.966 4.407 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.538 -3.589 3.610 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.216 -5.213 4.224 1.00 0.00 H new ATOM 175 N THR A 64 -6.759 -5.986 1.340 1.00 0.00 N ATOM 176 CA THR A 64 -6.925 -7.189 0.534 1.00 0.00 C ATOM 177 C THR A 64 -7.932 -6.963 -0.588 1.00 0.00 C ATOM 178 O THR A 64 -7.807 -7.533 -1.673 1.00 0.00 O ATOM 179 CB THR A 64 -7.388 -8.381 1.392 1.00 0.00 C ATOM 180 OG1 THR A 64 -8.574 -8.033 2.116 1.00 0.00 O ATOM 181 CG2 THR A 64 -6.299 -8.802 2.366 1.00 0.00 C ATOM 0 H THR A 64 -7.411 -5.908 2.121 1.00 0.00 H new ATOM 0 HA THR A 64 -5.950 -7.419 0.104 1.00 0.00 H new ATOM 0 HB THR A 64 -7.602 -9.217 0.727 1.00 0.00 H new ATOM 0 HG1 THR A 64 -8.863 -8.797 2.658 1.00 0.00 H new ATOM 0 HG21 THR A 64 -6.649 -9.645 2.961 1.00 0.00 H new ATOM 0 HG22 THR A 64 -5.408 -9.095 1.811 1.00 0.00 H new ATOM 0 HG23 THR A 64 -6.058 -7.968 3.025 1.00 0.00 H new ATOM 189 N THR A 65 -8.932 -6.128 -0.322 1.00 0.00 N ATOM 190 CA THR A 65 -9.961 -5.828 -1.309 1.00 0.00 C ATOM 191 C THR A 65 -9.531 -4.685 -2.221 1.00 0.00 C ATOM 192 O THR A 65 -9.895 -4.645 -3.397 1.00 0.00 O ATOM 193 CB THR A 65 -11.296 -5.458 -0.634 1.00 0.00 C ATOM 194 OG1 THR A 65 -11.135 -4.271 0.151 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.789 -6.593 0.249 1.00 0.00 C ATOM 0 H THR A 65 -9.051 -5.647 0.570 1.00 0.00 H new ATOM 0 HA THR A 65 -10.101 -6.730 -1.904 1.00 0.00 H new ATOM 0 HB THR A 65 -12.035 -5.280 -1.415 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.988 -4.041 0.575 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.733 -6.308 0.715 1.00 0.00 H new ATOM 0 HG22 THR A 65 -11.938 -7.487 -0.357 1.00 0.00 H new ATOM 0 HG23 THR A 65 -11.050 -6.799 1.023 1.00 0.00 H new ATOM 203 N CYS A 66 -8.755 -3.756 -1.672 1.00 0.00 N ATOM 204 CA CYS A 66 -8.274 -2.612 -2.436 1.00 0.00 C ATOM 205 C CYS A 66 -7.363 -3.061 -3.575 1.00 0.00 C ATOM 206 O CYS A 66 -7.691 -2.892 -4.749 1.00 0.00 O ATOM 207 CB CYS A 66 -7.525 -1.640 -1.522 1.00 0.00 C ATOM 208 SG CYS A 66 -7.509 0.081 -2.119 1.00 0.00 S ATOM 0 H CYS A 66 -8.446 -3.774 -0.700 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.138 -2.105 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.980 -1.665 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.497 -1.984 -1.409 1.00 0.00 H new ATOM 0 HG CYS A 66 -8.703 0.585 -2.022 1.00 0.00 H new ATOM 213 N ARG A 67 -6.219 -3.634 -3.218 1.00 0.00 N ATOM 214 CA ARG A 67 -5.260 -4.107 -4.209 1.00 0.00 C ATOM 215 C ARG A 67 -4.762 -2.955 -5.078 1.00 0.00 C ATOM 216 O ARG A 67 -4.446 -3.142 -6.252 1.00 0.00 O ATOM 217 CB ARG A 67 -5.894 -5.186 -5.089 1.00 0.00 C ATOM 218 CG ARG A 67 -6.394 -6.391 -4.310 1.00 0.00 C ATOM 219 CD ARG A 67 -5.249 -7.303 -3.898 1.00 0.00 C ATOM 220 NE ARG A 67 -4.881 -8.235 -4.960 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.721 -8.881 -5.003 1.00 0.00 C ATOM 222 NH1 ARG A 67 -2.821 -8.698 -4.046 1.00 0.00 N ATOM 223 NH2 ARG A 67 -3.460 -9.713 -6.003 1.00 0.00 N ATOM 0 H ARG A 67 -5.933 -3.782 -2.250 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.409 -4.534 -3.679 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.727 -4.750 -5.641 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -5.162 -5.518 -5.826 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.930 -6.055 -3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.105 -6.950 -4.919 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.383 -6.698 -3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.534 -7.863 -3.007 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.552 -8.399 -5.711 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.019 -8.060 -3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.931 -9.195 -4.081 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.150 -9.857 -6.740 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.569 -10.208 -6.035 1.00 0.00 H new ATOM 237 N ALA A 68 -4.696 -1.765 -4.491 1.00 0.00 N ATOM 238 CA ALA A 68 -4.236 -0.583 -5.210 1.00 0.00 C ATOM 239 C ALA A 68 -2.720 -0.596 -5.373 1.00 0.00 C ATOM 240 O ALA A 68 -2.007 -1.231 -4.596 1.00 0.00 O ATOM 241 CB ALA A 68 -4.680 0.680 -4.488 1.00 0.00 C ATOM 0 H ALA A 68 -4.955 -1.594 -3.519 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.683 -0.596 -6.204 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.330 1.555 -5.036 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.768 0.701 -4.428 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.261 0.690 -3.482 1.00 0.00 H new ATOM 247 N VAL A 69 -2.233 0.109 -6.390 1.00 0.00 N ATOM 248 CA VAL A 69 -0.801 0.178 -6.656 1.00 0.00 C ATOM 249 C VAL A 69 -0.325 1.625 -6.726 1.00 0.00 C ATOM 250 O VAL A 69 -1.101 2.531 -7.033 1.00 0.00 O ATOM 251 CB VAL A 69 -0.439 -0.535 -7.972 1.00 0.00 C ATOM 252 CG1 VAL A 69 -0.967 -1.961 -7.969 1.00 0.00 C ATOM 253 CG2 VAL A 69 -0.980 0.241 -9.164 1.00 0.00 C ATOM 0 H VAL A 69 -2.809 0.640 -7.043 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.301 -0.327 -5.830 1.00 0.00 H new ATOM 0 HB VAL A 69 0.647 -0.576 -8.057 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -0.702 -2.449 -8.907 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -0.527 -2.510 -7.137 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -2.052 -1.947 -7.861 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.715 -0.277 -10.086 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -2.065 0.315 -9.088 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -0.548 1.242 -9.173 1.00 0.00 H new ATOM 263 N LEU A 70 0.955 1.835 -6.441 1.00 0.00 N ATOM 264 CA LEU A 70 1.536 3.173 -6.473 1.00 0.00 C ATOM 265 C LEU A 70 1.208 3.878 -7.785 1.00 0.00 C ATOM 266 O LEU A 70 1.575 3.409 -8.861 1.00 0.00 O ATOM 267 CB LEU A 70 3.052 3.096 -6.286 1.00 0.00 C ATOM 268 CG LEU A 70 3.725 4.353 -5.733 1.00 0.00 C ATOM 269 CD1 LEU A 70 3.296 4.598 -4.295 1.00 0.00 C ATOM 270 CD2 LEU A 70 5.239 4.232 -5.826 1.00 0.00 C ATOM 0 H LEU A 70 1.610 1.097 -6.185 1.00 0.00 H new ATOM 0 HA LEU A 70 1.104 3.750 -5.655 1.00 0.00 H new ATOM 0 HB2 LEU A 70 3.274 2.265 -5.616 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.505 2.859 -7.249 1.00 0.00 H new ATOM 0 HG LEU A 70 3.411 5.205 -6.335 1.00 0.00 H new ATOM 0 HD11 LEU A 70 3.785 5.496 -3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.215 4.729 -4.255 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.581 3.744 -3.680 1.00 0.00 H new ATOM 0 HD21 LEU A 70 5.701 5.135 -5.428 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.571 3.370 -5.248 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.530 4.104 -6.869 1.00 0.00 H new ATOM 282 N ASN A 71 0.518 5.009 -7.686 1.00 0.00 N ATOM 283 CA ASN A 71 0.142 5.781 -8.866 1.00 0.00 C ATOM 284 C ASN A 71 0.368 7.272 -8.635 1.00 0.00 C ATOM 285 O ASN A 71 0.421 7.749 -7.501 1.00 0.00 O ATOM 286 CB ASN A 71 -1.324 5.525 -9.223 1.00 0.00 C ATOM 287 CG ASN A 71 -2.207 5.415 -7.995 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.398 6.387 -7.265 1.00 0.00 O ATOM 289 ND2 ASN A 71 -2.751 4.226 -7.762 1.00 0.00 N ATOM 0 H ASN A 71 0.208 5.412 -6.802 1.00 0.00 H new ATOM 0 HA ASN A 71 0.772 5.460 -9.695 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -1.687 6.334 -9.857 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.398 4.606 -9.804 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.355 4.091 -6.951 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.565 3.447 -8.394 1.00 0.00 H new ATOM 296 N PRO A 72 0.503 8.027 -9.735 1.00 0.00 N ATOM 297 CA PRO A 72 0.724 9.475 -9.679 1.00 0.00 C ATOM 298 C PRO A 72 -0.508 10.231 -9.193 1.00 0.00 C ATOM 299 O PRO A 72 -0.510 11.461 -9.132 1.00 0.00 O ATOM 300 CB PRO A 72 1.037 9.842 -11.132 1.00 0.00 C ATOM 301 CG PRO A 72 0.376 8.781 -11.942 1.00 0.00 C ATOM 302 CD PRO A 72 0.449 7.525 -11.119 1.00 0.00 C ATOM 0 HA PRO A 72 1.515 9.740 -8.978 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.651 10.830 -11.383 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.112 9.865 -11.312 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.659 9.045 -12.160 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.880 8.650 -12.899 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.420 6.887 -11.281 1.00 0.00 H new ATOM 0 HD3 PRO A 72 1.330 6.933 -11.366 1.00 0.00 H new ATOM 310 N LEU A 73 -1.554 9.488 -8.847 1.00 0.00 N ATOM 311 CA LEU A 73 -2.793 10.089 -8.364 1.00 0.00 C ATOM 312 C LEU A 73 -2.823 10.125 -6.840 1.00 0.00 C ATOM 313 O LEU A 73 -3.318 11.081 -6.241 1.00 0.00 O ATOM 314 CB LEU A 73 -3.999 9.310 -8.891 1.00 0.00 C ATOM 315 CG LEU A 73 -4.195 9.321 -10.407 1.00 0.00 C ATOM 316 CD1 LEU A 73 -4.865 8.036 -10.868 1.00 0.00 C ATOM 317 CD2 LEU A 73 -5.013 10.532 -10.831 1.00 0.00 C ATOM 0 H LEU A 73 -1.569 8.469 -8.892 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.840 11.113 -8.734 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.908 8.274 -8.564 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.898 9.713 -8.426 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.215 9.386 -10.880 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.996 8.062 -11.950 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.241 7.184 -10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.838 7.940 -10.387 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.142 10.523 -11.913 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.990 10.498 -10.349 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.494 11.444 -10.535 1.00 0.00 H new ATOM 329 N CYS A 74 -2.288 9.080 -6.218 1.00 0.00 N ATOM 330 CA CYS A 74 -2.252 8.993 -4.762 1.00 0.00 C ATOM 331 C CYS A 74 -1.377 10.095 -4.173 1.00 0.00 C ATOM 332 O CYS A 74 -0.586 10.717 -4.881 1.00 0.00 O ATOM 333 CB CYS A 74 -1.731 7.623 -4.325 1.00 0.00 C ATOM 334 SG CYS A 74 -2.949 6.294 -4.459 1.00 0.00 S ATOM 0 H CYS A 74 -1.873 8.282 -6.699 1.00 0.00 H new ATOM 0 HA CYS A 74 -3.268 9.123 -4.390 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.861 7.367 -4.930 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.392 7.688 -3.291 1.00 0.00 H new ATOM 0 HG CYS A 74 -3.151 6.016 -5.713 1.00 0.00 H new ATOM 340 N GLN A 75 -1.527 10.331 -2.874 1.00 0.00 N ATOM 341 CA GLN A 75 -0.752 11.360 -2.190 1.00 0.00 C ATOM 342 C GLN A 75 0.331 10.735 -1.317 1.00 0.00 C ATOM 343 O GLN A 75 0.087 10.386 -0.162 1.00 0.00 O ATOM 344 CB GLN A 75 -1.669 12.237 -1.337 1.00 0.00 C ATOM 345 CG GLN A 75 -2.480 13.237 -2.145 1.00 0.00 C ATOM 346 CD GLN A 75 -1.671 14.455 -2.546 1.00 0.00 C ATOM 347 OE1 GLN A 75 -1.270 14.594 -3.702 1.00 0.00 O ATOM 348 NE2 GLN A 75 -1.428 15.345 -1.592 1.00 0.00 N ATOM 0 H GLN A 75 -2.178 9.824 -2.274 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.271 11.980 -2.947 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.351 11.597 -0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.066 12.777 -0.607 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.863 12.749 -3.041 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.344 13.555 -1.561 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.780 15.189 -0.647 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.889 16.185 -1.803 1.00 0.00 H new ATOM 357 N VAL A 76 1.529 10.597 -1.876 1.00 0.00 N ATOM 358 CA VAL A 76 2.650 10.015 -1.148 1.00 0.00 C ATOM 359 C VAL A 76 3.674 11.080 -0.772 1.00 0.00 C ATOM 360 O VAL A 76 3.999 11.954 -1.576 1.00 0.00 O ATOM 361 CB VAL A 76 3.347 8.917 -1.974 1.00 0.00 C ATOM 362 CG1 VAL A 76 3.862 9.484 -3.289 1.00 0.00 C ATOM 363 CG2 VAL A 76 4.479 8.288 -1.176 1.00 0.00 C ATOM 0 H VAL A 76 1.748 10.880 -2.831 1.00 0.00 H new ATOM 0 HA VAL A 76 2.241 9.572 -0.240 1.00 0.00 H new ATOM 0 HB VAL A 76 2.618 8.140 -2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.351 8.694 -3.859 1.00 0.00 H new ATOM 0 HG12 VAL A 76 3.027 9.883 -3.865 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.577 10.281 -3.086 1.00 0.00 H new ATOM 0 HG21 VAL A 76 4.960 7.515 -1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.210 9.053 -0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 76 4.079 7.845 -0.264 1.00 0.00 H new ATOM 373 N ASP A 77 4.179 11.000 0.454 1.00 0.00 N ATOM 374 CA ASP A 77 5.168 11.957 0.937 1.00 0.00 C ATOM 375 C ASP A 77 6.550 11.316 1.018 1.00 0.00 C ATOM 376 O ASP A 77 7.046 11.020 2.105 1.00 0.00 O ATOM 377 CB ASP A 77 4.761 12.495 2.309 1.00 0.00 C ATOM 378 CG ASP A 77 5.337 13.870 2.586 1.00 0.00 C ATOM 379 OD1 ASP A 77 6.555 13.961 2.850 1.00 0.00 O ATOM 380 OD2 ASP A 77 4.571 14.855 2.538 1.00 0.00 O ATOM 0 H ASP A 77 3.920 10.283 1.131 1.00 0.00 H new ATOM 0 HA ASP A 77 5.212 12.785 0.229 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.674 12.541 2.370 1.00 0.00 H new ATOM 0 HB3 ASP A 77 5.095 11.802 3.081 1.00 0.00 H new ATOM 385 N TYR A 78 7.167 11.103 -0.139 1.00 0.00 N ATOM 386 CA TYR A 78 8.490 10.493 -0.200 1.00 0.00 C ATOM 387 C TYR A 78 9.337 10.912 0.998 1.00 0.00 C ATOM 388 O TYR A 78 10.006 10.085 1.618 1.00 0.00 O ATOM 389 CB TYR A 78 9.196 10.884 -1.499 1.00 0.00 C ATOM 390 CG TYR A 78 8.826 10.008 -2.676 1.00 0.00 C ATOM 391 CD1 TYR A 78 7.561 10.075 -3.246 1.00 0.00 C ATOM 392 CD2 TYR A 78 9.742 9.114 -3.216 1.00 0.00 C ATOM 393 CE1 TYR A 78 7.219 9.277 -4.320 1.00 0.00 C ATOM 394 CE2 TYR A 78 9.409 8.313 -4.291 1.00 0.00 C ATOM 395 CZ TYR A 78 8.147 8.397 -4.839 1.00 0.00 C ATOM 396 OH TYR A 78 7.811 7.600 -5.909 1.00 0.00 O ATOM 0 H TYR A 78 6.772 11.344 -1.048 1.00 0.00 H new ATOM 0 HA TYR A 78 8.365 9.410 -0.174 1.00 0.00 H new ATOM 0 HB2 TYR A 78 8.954 11.920 -1.737 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.274 10.836 -1.346 1.00 0.00 H new ATOM 0 HD1 TYR A 78 6.833 10.763 -2.842 1.00 0.00 H new ATOM 0 HD2 TYR A 78 10.731 9.044 -2.788 1.00 0.00 H new ATOM 0 HE1 TYR A 78 6.231 9.341 -4.751 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.134 7.625 -4.700 1.00 0.00 H new ATOM 0 HH TYR A 78 8.577 7.039 -6.153 1.00 0.00 H new ATOM 406 N ARG A 79 9.303 12.201 1.317 1.00 0.00 N ATOM 407 CA ARG A 79 10.068 12.731 2.440 1.00 0.00 C ATOM 408 C ARG A 79 9.718 11.996 3.730 1.00 0.00 C ATOM 409 O ARG A 79 10.600 11.509 4.437 1.00 0.00 O ATOM 410 CB ARG A 79 9.801 14.228 2.605 1.00 0.00 C ATOM 411 CG ARG A 79 10.451 15.084 1.530 1.00 0.00 C ATOM 412 CD ARG A 79 10.503 16.548 1.939 1.00 0.00 C ATOM 413 NE ARG A 79 11.586 16.815 2.881 1.00 0.00 N ATOM 414 CZ ARG A 79 11.839 18.016 3.389 1.00 0.00 C ATOM 415 NH1 ARG A 79 11.090 19.055 3.048 1.00 0.00 N ATOM 416 NH2 ARG A 79 12.843 18.179 4.241 1.00 0.00 N ATOM 0 H ARG A 79 8.754 12.898 0.814 1.00 0.00 H new ATOM 0 HA ARG A 79 11.127 12.579 2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 79 8.725 14.400 2.593 1.00 0.00 H new ATOM 0 HB3 ARG A 79 10.164 14.548 3.582 1.00 0.00 H new ATOM 0 HG2 ARG A 79 11.461 14.723 1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 79 9.894 14.985 0.598 1.00 0.00 H new ATOM 0 HD2 ARG A 79 10.633 17.168 1.052 1.00 0.00 H new ATOM 0 HD3 ARG A 79 9.552 16.832 2.390 1.00 0.00 H new ATOM 0 HE ARG A 79 12.181 16.037 3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 79 10.317 18.934 2.394 1.00 0.00 H new ATOM 0 HH12 ARG A 79 11.287 19.976 3.440 1.00 0.00 H new ATOM 0 HH21 ARG A 79 13.421 17.382 4.506 1.00 0.00 H new ATOM 0 HH22 ARG A 79 13.037 19.102 4.631 1.00 0.00 H new ATOM 430 N ALA A 80 8.426 11.921 4.031 1.00 0.00 N ATOM 431 CA ALA A 80 7.960 11.245 5.236 1.00 0.00 C ATOM 432 C ALA A 80 7.935 9.732 5.041 1.00 0.00 C ATOM 433 O ALA A 80 7.711 8.977 5.988 1.00 0.00 O ATOM 434 CB ALA A 80 6.580 11.751 5.625 1.00 0.00 C ATOM 0 H ALA A 80 7.683 12.320 3.457 1.00 0.00 H new ATOM 0 HA ALA A 80 8.658 11.470 6.042 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.245 11.238 6.526 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.626 12.823 5.814 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.879 11.555 4.814 1.00 0.00 H new ATOM 440 N LYS A 81 8.165 9.295 3.808 1.00 0.00 N ATOM 441 CA LYS A 81 8.170 7.872 3.488 1.00 0.00 C ATOM 442 C LYS A 81 6.819 7.240 3.804 1.00 0.00 C ATOM 443 O LYS A 81 6.746 6.211 4.478 1.00 0.00 O ATOM 444 CB LYS A 81 9.275 7.157 4.268 1.00 0.00 C ATOM 445 CG LYS A 81 10.642 7.802 4.117 1.00 0.00 C ATOM 446 CD LYS A 81 11.759 6.824 4.442 1.00 0.00 C ATOM 447 CE LYS A 81 12.098 6.838 5.924 1.00 0.00 C ATOM 448 NZ LYS A 81 12.712 8.129 6.341 1.00 0.00 N ATOM 0 H LYS A 81 8.351 9.906 3.013 1.00 0.00 H new ATOM 0 HA LYS A 81 8.361 7.765 2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.007 7.136 5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.332 6.121 3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.762 8.167 3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.712 8.667 4.776 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.461 5.818 4.145 1.00 0.00 H new ATOM 0 HD3 LYS A 81 12.646 7.078 3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 81 11.193 6.662 6.505 1.00 0.00 H new ATOM 0 HE3 LYS A 81 12.784 6.021 6.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 13.270 7.984 7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 13.332 8.479 5.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 11.963 8.826 6.525 1.00 0.00 H new ATOM 462 N LEU A 82 5.751 7.858 3.311 1.00 0.00 N ATOM 463 CA LEU A 82 4.402 7.354 3.540 1.00 0.00 C ATOM 464 C LEU A 82 3.514 7.604 2.325 1.00 0.00 C ATOM 465 O LEU A 82 3.387 8.737 1.860 1.00 0.00 O ATOM 466 CB LEU A 82 3.791 8.016 4.776 1.00 0.00 C ATOM 467 CG LEU A 82 4.054 7.316 6.110 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.855 8.282 7.268 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.147 6.103 6.264 1.00 0.00 C ATOM 0 H LEU A 82 5.794 8.709 2.750 1.00 0.00 H new ATOM 0 HA LEU A 82 4.466 6.279 3.706 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.170 9.036 4.842 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.713 8.086 4.631 1.00 0.00 H new ATOM 0 HG LEU A 82 5.089 6.975 6.121 1.00 0.00 H new ATOM 0 HD11 LEU A 82 4.046 7.766 8.209 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.545 9.119 7.166 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.830 8.654 7.260 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.348 5.617 7.219 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.105 6.421 6.231 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.338 5.401 5.452 1.00 0.00 H new ATOM 481 N TRP A 83 2.901 6.541 1.817 1.00 0.00 N ATOM 482 CA TRP A 83 2.023 6.646 0.657 1.00 0.00 C ATOM 483 C TRP A 83 0.568 6.424 1.054 1.00 0.00 C ATOM 484 O TRP A 83 0.225 5.398 1.641 1.00 0.00 O ATOM 485 CB TRP A 83 2.434 5.633 -0.412 1.00 0.00 C ATOM 486 CG TRP A 83 2.074 4.221 -0.062 1.00 0.00 C ATOM 487 CD1 TRP A 83 2.825 3.339 0.661 1.00 0.00 C ATOM 488 CD2 TRP A 83 0.873 3.528 -0.421 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.164 2.139 0.772 1.00 0.00 N ATOM 490 CE2 TRP A 83 0.964 2.230 0.118 1.00 0.00 C ATOM 491 CE3 TRP A 83 -0.270 3.879 -1.144 1.00 0.00 C ATOM 492 CZ2 TRP A 83 -0.045 1.285 -0.045 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -1.270 2.939 -1.305 1.00 0.00 C ATOM 494 CH2 TRP A 83 -1.153 1.655 -0.757 1.00 0.00 C ATOM 0 H TRP A 83 2.996 5.596 2.190 1.00 0.00 H new ATOM 0 HA TRP A 83 2.119 7.652 0.249 1.00 0.00 H new ATOM 0 HB2 TRP A 83 1.958 5.898 -1.356 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.511 5.698 -0.569 1.00 0.00 H new ATOM 0 HD1 TRP A 83 3.796 3.553 1.083 1.00 0.00 H new ATOM 0 HE1 TRP A 83 2.511 1.314 1.262 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -0.370 4.867 -1.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.044 0.294 0.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -2.157 3.199 -1.863 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.953 0.944 -0.899 1.00 0.00 H new ATOM 505 N ALA A 84 -0.284 7.391 0.730 1.00 0.00 N ATOM 506 CA ALA A 84 -1.702 7.299 1.051 1.00 0.00 C ATOM 507 C ALA A 84 -2.516 6.885 -0.170 1.00 0.00 C ATOM 508 O ALA A 84 -2.377 7.466 -1.247 1.00 0.00 O ATOM 509 CB ALA A 84 -2.207 8.626 1.598 1.00 0.00 C ATOM 0 H ALA A 84 -0.016 8.247 0.245 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.826 6.532 1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.268 8.542 1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.654 8.881 2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.062 9.406 0.851 1.00 0.00 H new ATOM 515 N CYS A 85 -3.364 5.877 0.004 1.00 0.00 N ATOM 516 CA CYS A 85 -4.200 5.384 -1.084 1.00 0.00 C ATOM 517 C CYS A 85 -5.243 6.423 -1.484 1.00 0.00 C ATOM 518 O CYS A 85 -5.715 7.195 -0.650 1.00 0.00 O ATOM 519 CB CYS A 85 -4.892 4.082 -0.674 1.00 0.00 C ATOM 520 SG CYS A 85 -5.302 2.986 -2.070 1.00 0.00 S ATOM 0 H CYS A 85 -3.490 5.385 0.889 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.557 5.192 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.247 3.543 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.808 4.324 -0.135 1.00 0.00 H new ATOM 0 HG CYS A 85 -6.144 2.077 -1.675 1.00 0.00 H new ATOM 525 N ASN A 86 -5.598 6.436 -2.764 1.00 0.00 N ATOM 526 CA ASN A 86 -6.585 7.381 -3.275 1.00 0.00 C ATOM 527 C ASN A 86 -7.986 6.779 -3.232 1.00 0.00 C ATOM 528 O ASN A 86 -8.980 7.479 -3.427 1.00 0.00 O ATOM 529 CB ASN A 86 -6.237 7.789 -4.708 1.00 0.00 C ATOM 530 CG ASN A 86 -6.505 6.680 -5.706 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.772 5.692 -5.765 1.00 0.00 O ATOM 532 ND2 ASN A 86 -7.559 6.838 -6.498 1.00 0.00 N ATOM 0 H ASN A 86 -5.217 5.803 -3.467 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.569 8.266 -2.638 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.817 8.670 -4.983 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -5.186 8.072 -4.757 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -7.789 6.125 -7.190 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -8.139 7.673 -6.415 1.00 0.00 H new ATOM 539 N PHE A 87 -8.058 5.478 -2.973 1.00 0.00 N ATOM 540 CA PHE A 87 -9.337 4.781 -2.904 1.00 0.00 C ATOM 541 C PHE A 87 -9.737 4.520 -1.455 1.00 0.00 C ATOM 542 O PHE A 87 -10.618 5.188 -0.912 1.00 0.00 O ATOM 543 CB PHE A 87 -9.265 3.459 -3.672 1.00 0.00 C ATOM 544 CG PHE A 87 -8.949 3.629 -5.130 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.890 4.157 -5.999 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.711 3.261 -5.632 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.602 4.314 -7.342 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.418 3.416 -6.974 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.364 3.944 -7.830 1.00 0.00 C ATOM 0 H PHE A 87 -7.245 4.884 -2.807 1.00 0.00 H new ATOM 0 HA PHE A 87 -10.094 5.418 -3.362 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.506 2.824 -3.216 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -10.218 2.938 -3.573 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.859 4.449 -5.623 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.967 2.848 -4.967 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.345 4.726 -8.009 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.450 3.124 -7.353 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.136 4.067 -8.879 1.00 0.00 H new ATOM 559 N CYS A 88 -9.084 3.543 -0.835 1.00 0.00 N ATOM 560 CA CYS A 88 -9.370 3.191 0.551 1.00 0.00 C ATOM 561 C CYS A 88 -8.905 4.293 1.499 1.00 0.00 C ATOM 562 O CYS A 88 -9.408 4.419 2.616 1.00 0.00 O ATOM 563 CB CYS A 88 -8.690 1.870 0.914 1.00 0.00 C ATOM 564 SG CYS A 88 -6.880 1.988 1.087 1.00 0.00 S ATOM 0 H CYS A 88 -8.353 2.981 -1.270 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.449 3.077 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.110 1.502 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.924 1.131 0.148 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.320 0.975 0.494 1.00 0.00 H new ATOM 569 N TYR A 89 -7.942 5.087 1.046 1.00 0.00 N ATOM 570 CA TYR A 89 -7.407 6.177 1.854 1.00 0.00 C ATOM 571 C TYR A 89 -6.770 5.644 3.134 1.00 0.00 C ATOM 572 O TYR A 89 -7.083 6.102 4.233 1.00 0.00 O ATOM 573 CB TYR A 89 -8.514 7.175 2.199 1.00 0.00 C ATOM 574 CG TYR A 89 -8.667 8.284 1.183 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.645 9.199 0.966 1.00 0.00 C ATOM 576 CD2 TYR A 89 -9.835 8.418 0.442 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.780 10.215 0.039 1.00 0.00 C ATOM 578 CE2 TYR A 89 -9.979 9.429 -0.487 1.00 0.00 C ATOM 579 CZ TYR A 89 -8.949 10.325 -0.685 1.00 0.00 C ATOM 580 OH TYR A 89 -9.089 11.335 -1.609 1.00 0.00 O ATOM 0 H TYR A 89 -7.516 4.997 0.124 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.638 6.684 1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.460 6.640 2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.305 7.614 3.175 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -6.729 9.115 1.532 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.644 7.719 0.596 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.975 10.918 -0.118 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -10.893 9.518 -1.056 1.00 0.00 H new ATOM 0 HH TYR A 89 -9.970 11.271 -2.033 1.00 0.00 H new ATOM 590 N GLN A 90 -5.874 4.674 2.982 1.00 0.00 N ATOM 591 CA GLN A 90 -5.193 4.078 4.125 1.00 0.00 C ATOM 592 C GLN A 90 -3.700 4.386 4.090 1.00 0.00 C ATOM 593 O GLN A 90 -3.014 4.073 3.117 1.00 0.00 O ATOM 594 CB GLN A 90 -5.413 2.564 4.145 1.00 0.00 C ATOM 595 CG GLN A 90 -4.444 1.821 5.050 1.00 0.00 C ATOM 596 CD GLN A 90 -4.636 2.161 6.515 1.00 0.00 C ATOM 597 OE1 GLN A 90 -5.750 2.111 7.036 1.00 0.00 O ATOM 598 NE2 GLN A 90 -3.546 2.512 7.188 1.00 0.00 N ATOM 0 H GLN A 90 -5.603 4.284 2.079 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.614 4.511 5.032 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.433 2.358 4.471 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.318 2.178 3.130 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.573 0.748 4.910 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.422 2.061 4.756 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -2.642 2.540 6.716 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -3.613 2.754 8.177 1.00 0.00 H new ATOM 607 N ARG A 91 -3.202 5.002 5.157 1.00 0.00 N ATOM 608 CA ARG A 91 -1.791 5.355 5.248 1.00 0.00 C ATOM 609 C ARG A 91 -0.931 4.109 5.446 1.00 0.00 C ATOM 610 O ARG A 91 -1.120 3.359 6.403 1.00 0.00 O ATOM 611 CB ARG A 91 -1.560 6.335 6.399 1.00 0.00 C ATOM 612 CG ARG A 91 -1.743 7.792 6.004 1.00 0.00 C ATOM 613 CD ARG A 91 -1.947 8.678 7.223 1.00 0.00 C ATOM 614 NE ARG A 91 -0.680 9.078 7.828 1.00 0.00 N ATOM 615 CZ ARG A 91 -0.020 8.337 8.710 1.00 0.00 C ATOM 616 NH1 ARG A 91 -0.504 7.162 9.089 1.00 0.00 N ATOM 617 NH2 ARG A 91 1.128 8.770 9.216 1.00 0.00 N ATOM 0 H ARG A 91 -3.756 5.267 5.971 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.501 5.832 4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.248 6.098 7.210 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.551 6.196 6.786 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -0.869 8.132 5.448 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.601 7.885 5.338 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -2.508 9.567 6.935 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -2.549 8.147 7.960 1.00 0.00 H new ATOM 0 HE ARG A 91 -0.280 9.977 7.558 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -1.386 6.825 8.703 1.00 0.00 H new ATOM 0 HH12 ARG A 91 0.006 6.595 9.767 1.00 0.00 H new ATOM 0 HH21 ARG A 91 1.504 9.673 8.927 1.00 0.00 H new ATOM 0 HH22 ARG A 91 1.634 8.200 9.894 1.00 0.00 H new ATOM 631 N ASN A 92 0.013 3.897 4.535 1.00 0.00 N ATOM 632 CA ASN A 92 0.900 2.742 4.610 1.00 0.00 C ATOM 633 C ASN A 92 2.360 3.168 4.482 1.00 0.00 C ATOM 634 O ASN A 92 2.660 4.236 3.948 1.00 0.00 O ATOM 635 CB ASN A 92 0.554 1.735 3.511 1.00 0.00 C ATOM 636 CG ASN A 92 -0.912 1.345 3.525 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.363 0.613 4.406 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.663 1.835 2.545 1.00 0.00 N ATOM 0 H ASN A 92 0.183 4.509 3.737 1.00 0.00 H new ATOM 0 HA ASN A 92 0.761 2.271 5.583 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.805 2.161 2.540 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.166 0.842 3.635 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.657 1.608 2.502 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -1.246 2.438 1.836 1.00 0.00 H new ATOM 645 N GLN A 93 3.262 2.327 4.976 1.00 0.00 N ATOM 646 CA GLN A 93 4.690 2.617 4.918 1.00 0.00 C ATOM 647 C GLN A 93 5.336 1.928 3.721 1.00 0.00 C ATOM 648 O GLN A 93 4.890 0.866 3.286 1.00 0.00 O ATOM 649 CB GLN A 93 5.376 2.171 6.210 1.00 0.00 C ATOM 650 CG GLN A 93 5.282 3.191 7.333 1.00 0.00 C ATOM 651 CD GLN A 93 6.058 4.459 7.035 1.00 0.00 C ATOM 652 OE1 GLN A 93 6.933 4.476 6.168 1.00 0.00 O ATOM 653 NE2 GLN A 93 5.741 5.530 7.753 1.00 0.00 N ATOM 0 H GLN A 93 3.030 1.439 5.421 1.00 0.00 H new ATOM 0 HA GLN A 93 4.812 3.694 4.804 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.930 1.234 6.543 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.427 1.968 6.002 1.00 0.00 H new ATOM 0 HG2 GLN A 93 4.235 3.442 7.504 1.00 0.00 H new ATOM 0 HG3 GLN A 93 5.658 2.747 8.255 1.00 0.00 H new ATOM 0 HE21 GLN A 93 5.009 5.471 8.461 1.00 0.00 H new ATOM 0 HE22 GLN A 93 6.229 6.412 7.596 1.00 0.00 H new ATOM 662 N PHE A 94 6.391 2.540 3.191 1.00 0.00 N ATOM 663 CA PHE A 94 7.098 1.986 2.042 1.00 0.00 C ATOM 664 C PHE A 94 7.650 0.599 2.360 1.00 0.00 C ATOM 665 O PHE A 94 7.951 0.271 3.508 1.00 0.00 O ATOM 666 CB PHE A 94 8.238 2.916 1.622 1.00 0.00 C ATOM 667 CG PHE A 94 7.780 4.099 0.817 1.00 0.00 C ATOM 668 CD1 PHE A 94 6.730 4.888 1.258 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.400 4.421 -0.379 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.306 5.978 0.520 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.981 5.510 -1.121 1.00 0.00 C ATOM 672 CZ PHE A 94 6.932 6.288 -0.671 1.00 0.00 C ATOM 0 H PHE A 94 6.774 3.419 3.539 1.00 0.00 H new ATOM 0 HA PHE A 94 6.389 1.896 1.219 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.754 3.271 2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 94 8.963 2.349 1.039 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.237 4.649 2.189 1.00 0.00 H new ATOM 0 HD2 PHE A 94 9.220 3.815 -0.736 1.00 0.00 H new ATOM 0 HE1 PHE A 94 5.487 6.586 0.875 1.00 0.00 H new ATOM 0 HE2 PHE A 94 8.473 5.752 -2.051 1.00 0.00 H new ATOM 0 HZ PHE A 94 6.602 7.138 -1.250 1.00 0.00 H new ATOM 682 N PRO A 95 7.786 -0.236 1.320 1.00 0.00 N ATOM 683 CA PRO A 95 8.301 -1.601 1.462 1.00 0.00 C ATOM 684 C PRO A 95 9.787 -1.627 1.802 1.00 0.00 C ATOM 685 O PRO A 95 10.542 -0.715 1.462 1.00 0.00 O ATOM 686 CB PRO A 95 8.057 -2.218 0.082 1.00 0.00 C ATOM 687 CG PRO A 95 8.034 -1.058 -0.852 1.00 0.00 C ATOM 688 CD PRO A 95 7.446 0.088 -0.076 1.00 0.00 C ATOM 0 HA PRO A 95 7.814 -2.138 2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.845 -2.923 -0.182 1.00 0.00 H new ATOM 0 HB3 PRO A 95 7.116 -2.767 0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 95 9.038 -0.818 -1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.434 -1.280 -1.735 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.874 1.043 -0.383 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.368 0.160 -0.221 1.00 0.00 H new ATOM 696 N PRO A 96 10.220 -2.695 2.488 1.00 0.00 N ATOM 697 CA PRO A 96 11.620 -2.865 2.888 1.00 0.00 C ATOM 698 C PRO A 96 12.534 -3.137 1.698 1.00 0.00 C ATOM 699 O PRO A 96 13.753 -3.217 1.845 1.00 0.00 O ATOM 700 CB PRO A 96 11.578 -4.080 3.818 1.00 0.00 C ATOM 701 CG PRO A 96 10.373 -4.844 3.389 1.00 0.00 C ATOM 702 CD PRO A 96 9.375 -3.819 2.926 1.00 0.00 C ATOM 0 HA PRO A 96 12.022 -1.966 3.356 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.482 -4.682 3.724 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.503 -3.777 4.862 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.618 -5.540 2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.972 -5.435 4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.757 -4.198 2.112 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.699 -3.525 3.729 1.00 0.00 H new ATOM 710 N SER A 97 11.936 -3.278 0.519 1.00 0.00 N ATOM 711 CA SER A 97 12.697 -3.544 -0.696 1.00 0.00 C ATOM 712 C SER A 97 12.735 -2.311 -1.594 1.00 0.00 C ATOM 713 O SER A 97 13.800 -1.747 -1.848 1.00 0.00 O ATOM 714 CB SER A 97 12.087 -4.724 -1.457 1.00 0.00 C ATOM 715 OG SER A 97 13.076 -5.419 -2.196 1.00 0.00 O ATOM 0 H SER A 97 10.928 -3.212 0.380 1.00 0.00 H new ATOM 0 HA SER A 97 13.718 -3.795 -0.408 1.00 0.00 H new ATOM 0 HB2 SER A 97 11.608 -5.405 -0.754 1.00 0.00 H new ATOM 0 HB3 SER A 97 11.310 -4.364 -2.132 1.00 0.00 H new ATOM 0 HG SER A 97 12.662 -6.169 -2.672 1.00 0.00 H new ATOM 721 N TYR A 98 11.567 -1.898 -2.072 1.00 0.00 N ATOM 722 CA TYR A 98 11.466 -0.734 -2.944 1.00 0.00 C ATOM 723 C TYR A 98 12.665 -0.651 -3.883 1.00 0.00 C ATOM 724 O TYR A 98 13.143 0.437 -4.203 1.00 0.00 O ATOM 725 CB TYR A 98 11.366 0.545 -2.111 1.00 0.00 C ATOM 726 CG TYR A 98 12.657 0.918 -1.417 1.00 0.00 C ATOM 727 CD1 TYR A 98 13.027 0.311 -0.224 1.00 0.00 C ATOM 728 CD2 TYR A 98 13.505 1.878 -1.955 1.00 0.00 C ATOM 729 CE1 TYR A 98 14.205 0.649 0.414 1.00 0.00 C ATOM 730 CE2 TYR A 98 14.686 2.221 -1.325 1.00 0.00 C ATOM 731 CZ TYR A 98 15.031 1.604 -0.140 1.00 0.00 C ATOM 732 OH TYR A 98 16.206 1.944 0.491 1.00 0.00 O ATOM 0 H TYR A 98 10.676 -2.352 -1.870 1.00 0.00 H new ATOM 0 HA TYR A 98 10.563 -0.839 -3.546 1.00 0.00 H new ATOM 0 HB2 TYR A 98 11.060 1.367 -2.758 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.584 0.421 -1.362 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.383 -0.438 0.213 1.00 0.00 H new ATOM 0 HD2 TYR A 98 13.237 2.364 -2.881 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.477 0.168 1.342 1.00 0.00 H new ATOM 0 HE2 TYR A 98 15.335 2.968 -1.758 1.00 0.00 H new ATOM 0 HH TYR A 98 16.671 2.631 -0.031 1.00 0.00 H new