USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=12 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= 0.0838 K(o=0.034,f=-7.5!) USER MOD Set 1.2: A 74 CYS SG : rot 46:sc= 0.00869 USER MOD Set 1.3: A 86 ASN : amide:sc= -0.0588 K(o=0.034,f=0.84) USER MOD Set 2.1: A 61 CYS SG : rot 130:sc= 1.01 USER MOD Set 2.2: A 66 CYS SG : rot 102:sc= -0.7 USER MOD Set 2.3: A 85 CYS SG : rot -164:sc= 0.737 USER MOD Set 2.4: A 88 CYS SG : rot -136:sc= -2.71 USER MOD Set 3.1: A 62 SER OG : rot -125:sc= 0.821 USER MOD Set 3.2: A 92 ASN : amide:sc= 0.00724 K(o=0.83,f=-2.6!) USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.0658 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= 1.16 K(o=1.2,f=-0.97) USER MOD Single : A 93 GLN : amide:sc= -0.301 K(o=-0.3,f=-3.2!) 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 4.142 -2.890 -5.712 1.00 0.00 N ATOM 96 CA VAL A 59 3.618 -2.365 -4.457 1.00 0.00 C ATOM 97 C VAL A 59 2.096 -2.435 -4.425 1.00 0.00 C ATOM 98 O VAL A 59 1.412 -1.502 -4.848 1.00 0.00 O ATOM 99 CB VAL A 59 4.060 -0.907 -4.230 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.501 -0.378 -2.917 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.577 -0.800 -4.255 1.00 0.00 C ATOM 0 HA VAL A 59 4.024 -2.987 -3.659 1.00 0.00 H new ATOM 0 HB VAL A 59 3.663 -0.295 -5.039 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.824 0.653 -2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.412 -0.417 -2.943 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.867 -0.991 -2.093 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.871 0.237 -4.093 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.999 -1.424 -3.467 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.950 -1.136 -5.223 1.00 0.00 H new ATOM 111 N LEU A 60 1.570 -3.546 -3.920 1.00 0.00 N ATOM 112 CA LEU A 60 0.127 -3.738 -3.832 1.00 0.00 C ATOM 113 C LEU A 60 -0.407 -3.246 -2.491 1.00 0.00 C ATOM 114 O LEU A 60 0.001 -3.727 -1.433 1.00 0.00 O ATOM 115 CB LEU A 60 -0.223 -5.215 -4.022 1.00 0.00 C ATOM 116 CG LEU A 60 0.141 -5.822 -5.378 1.00 0.00 C ATOM 117 CD1 LEU A 60 -0.005 -7.335 -5.342 1.00 0.00 C ATOM 118 CD2 LEU A 60 -0.726 -5.227 -6.478 1.00 0.00 C ATOM 0 H LEU A 60 2.122 -4.327 -3.565 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.341 -3.155 -4.625 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.278 -5.790 -3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.295 -5.336 -3.868 1.00 0.00 H new ATOM 0 HG LEU A 60 1.182 -5.583 -5.594 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.258 -7.749 -6.315 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.658 -7.747 -4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.036 -7.595 -5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.453 -5.670 -7.436 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.775 -5.435 -6.267 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.571 -4.149 -6.520 1.00 0.00 H new ATOM 130 N CYS A 61 -1.324 -2.285 -2.541 1.00 0.00 N ATOM 131 CA CYS A 61 -1.916 -1.728 -1.331 1.00 0.00 C ATOM 132 C CYS A 61 -2.068 -2.801 -0.256 1.00 0.00 C ATOM 133 O CYS A 61 -2.370 -3.956 -0.556 1.00 0.00 O ATOM 134 CB CYS A 61 -3.279 -1.108 -1.644 1.00 0.00 C ATOM 135 SG CYS A 61 -3.753 0.249 -0.524 1.00 0.00 S ATOM 0 H CYS A 61 -1.673 -1.876 -3.408 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.249 -0.952 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.270 -0.734 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.040 -1.887 -1.596 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.136 1.276 -1.224 1.00 0.00 H new ATOM 140 N SER A 62 -1.856 -2.410 0.996 1.00 0.00 N ATOM 141 CA SER A 62 -1.965 -3.338 2.116 1.00 0.00 C ATOM 142 C SER A 62 -3.373 -3.919 2.204 1.00 0.00 C ATOM 143 O SER A 62 -3.549 -5.120 2.410 1.00 0.00 O ATOM 144 CB SER A 62 -1.609 -2.633 3.426 1.00 0.00 C ATOM 145 OG SER A 62 -2.560 -1.631 3.741 1.00 0.00 O ATOM 0 H SER A 62 -1.608 -1.457 1.261 1.00 0.00 H new ATOM 0 HA SER A 62 -1.263 -4.155 1.949 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.564 -3.363 4.235 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.618 -2.186 3.344 1.00 0.00 H new ATOM 0 HG SER A 62 -2.103 -0.773 3.864 1.00 0.00 H new ATOM 151 N ARG A 63 -4.373 -3.058 2.045 1.00 0.00 N ATOM 152 CA ARG A 63 -5.766 -3.484 2.107 1.00 0.00 C ATOM 153 C ARG A 63 -6.094 -4.438 0.963 1.00 0.00 C ATOM 154 O ARG A 63 -6.249 -4.020 -0.185 1.00 0.00 O ATOM 155 CB ARG A 63 -6.696 -2.271 2.056 1.00 0.00 C ATOM 156 CG ARG A 63 -8.003 -2.473 2.806 1.00 0.00 C ATOM 157 CD ARG A 63 -8.865 -1.220 2.770 1.00 0.00 C ATOM 158 NE ARG A 63 -8.538 -0.300 3.856 1.00 0.00 N ATOM 159 CZ ARG A 63 -8.775 -0.561 5.137 1.00 0.00 C ATOM 160 NH1 ARG A 63 -9.335 -1.710 5.490 1.00 0.00 N ATOM 161 NH2 ARG A 63 -8.449 0.327 6.067 1.00 0.00 N ATOM 0 H ARG A 63 -4.244 -2.061 1.872 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.917 -4.009 3.050 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.177 -1.408 2.474 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.917 -2.037 1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.551 -3.306 2.366 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -7.792 -2.741 3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.730 -0.715 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -9.916 -1.501 2.837 1.00 0.00 H new ATOM 0 HE ARG A 63 -8.104 0.592 3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -9.585 -2.396 4.777 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -9.516 -1.908 6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -8.016 1.211 5.799 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -8.631 0.126 7.050 1.00 0.00 H new ATOM 175 N THR A 64 -6.199 -5.725 1.283 1.00 0.00 N ATOM 176 CA THR A 64 -6.507 -6.738 0.282 1.00 0.00 C ATOM 177 C THR A 64 -7.607 -6.264 -0.661 1.00 0.00 C ATOM 178 O THR A 64 -7.432 -6.253 -1.880 1.00 0.00 O ATOM 179 CB THR A 64 -6.946 -8.061 0.939 1.00 0.00 C ATOM 180 OG1 THR A 64 -8.112 -7.846 1.742 1.00 0.00 O ATOM 181 CG2 THR A 64 -5.829 -8.634 1.800 1.00 0.00 C ATOM 0 H THR A 64 -6.075 -6.089 2.228 1.00 0.00 H new ATOM 0 HA THR A 64 -5.593 -6.908 -0.287 1.00 0.00 H new ATOM 0 HB THR A 64 -7.177 -8.775 0.148 1.00 0.00 H new ATOM 0 HG1 THR A 64 -8.386 -8.692 2.155 1.00 0.00 H new ATOM 0 HG21 THR A 64 -6.162 -9.568 2.254 1.00 0.00 H new ATOM 0 HG22 THR A 64 -4.953 -8.824 1.180 1.00 0.00 H new ATOM 0 HG23 THR A 64 -5.572 -7.921 2.584 1.00 0.00 H new ATOM 189 N THR A 65 -8.741 -5.871 -0.090 1.00 0.00 N ATOM 190 CA THR A 65 -9.870 -5.395 -0.880 1.00 0.00 C ATOM 191 C THR A 65 -9.425 -4.357 -1.904 1.00 0.00 C ATOM 192 O THR A 65 -9.840 -4.395 -3.063 1.00 0.00 O ATOM 193 CB THR A 65 -10.963 -4.783 0.014 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.425 -3.690 0.768 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.535 -5.826 0.962 1.00 0.00 C ATOM 0 H THR A 65 -8.902 -5.873 0.917 1.00 0.00 H new ATOM 0 HA THR A 65 -10.280 -6.261 -1.399 1.00 0.00 H new ATOM 0 HB THR A 65 -11.765 -4.421 -0.629 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.127 -3.305 1.333 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.305 -5.369 1.583 1.00 0.00 H new ATOM 0 HG22 THR A 65 -11.970 -6.642 0.385 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.740 -6.215 1.598 1.00 0.00 H new ATOM 203 N CYS A 66 -8.578 -3.430 -1.470 1.00 0.00 N ATOM 204 CA CYS A 66 -8.077 -2.380 -2.348 1.00 0.00 C ATOM 205 C CYS A 66 -6.969 -2.911 -3.253 1.00 0.00 C ATOM 206 O CYS A 66 -7.171 -3.102 -4.453 1.00 0.00 O ATOM 207 CB CYS A 66 -7.555 -1.201 -1.524 1.00 0.00 C ATOM 208 SG CYS A 66 -7.045 0.235 -2.520 1.00 0.00 S ATOM 0 H CYS A 66 -8.224 -3.385 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.903 -2.040 -2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.331 -0.888 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.706 -1.536 -0.928 1.00 0.00 H new ATOM 0 HG CYS A 66 -7.972 1.145 -2.476 1.00 0.00 H new ATOM 213 N ARG A 67 -5.799 -3.149 -2.670 1.00 0.00 N ATOM 214 CA ARG A 67 -4.658 -3.657 -3.423 1.00 0.00 C ATOM 215 C ARG A 67 -4.418 -2.820 -4.676 1.00 0.00 C ATOM 216 O ARG A 67 -4.105 -3.353 -5.740 1.00 0.00 O ATOM 217 CB ARG A 67 -4.887 -5.119 -3.809 1.00 0.00 C ATOM 218 CG ARG A 67 -4.822 -6.078 -2.632 1.00 0.00 C ATOM 219 CD ARG A 67 -3.385 -6.397 -2.251 1.00 0.00 C ATOM 220 NE ARG A 67 -2.832 -7.481 -3.059 1.00 0.00 N ATOM 221 CZ ARG A 67 -1.794 -8.220 -2.685 1.00 0.00 C ATOM 222 NH1 ARG A 67 -1.199 -7.994 -1.522 1.00 0.00 N ATOM 223 NH2 ARG A 67 -1.349 -9.189 -3.476 1.00 0.00 N ATOM 0 H ARG A 67 -5.616 -2.998 -1.678 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.775 -3.590 -2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.862 -5.211 -4.288 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.140 -5.412 -4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.338 -5.641 -1.777 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.346 -7.000 -2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.771 -5.505 -2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.342 -6.672 -1.197 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.267 -7.681 -3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.538 -7.251 -0.911 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -0.402 -8.563 -1.238 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.804 -9.366 -4.371 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.552 -9.756 -3.188 1.00 0.00 H new ATOM 237 N ALA A 68 -4.566 -1.506 -4.541 1.00 0.00 N ATOM 238 CA ALA A 68 -4.363 -0.596 -5.661 1.00 0.00 C ATOM 239 C ALA A 68 -2.883 -0.283 -5.854 1.00 0.00 C ATOM 240 O ALA A 68 -2.243 0.303 -4.981 1.00 0.00 O ATOM 241 CB ALA A 68 -5.152 0.688 -5.447 1.00 0.00 C ATOM 0 H ALA A 68 -4.826 -1.048 -3.667 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.724 -1.086 -6.565 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.991 1.359 -6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.213 0.454 -5.367 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.817 1.172 -4.530 1.00 0.00 H new ATOM 247 N VAL A 69 -2.344 -0.680 -7.002 1.00 0.00 N ATOM 248 CA VAL A 69 -0.939 -0.441 -7.310 1.00 0.00 C ATOM 249 C VAL A 69 -0.597 1.041 -7.206 1.00 0.00 C ATOM 250 O VAL A 69 -1.335 1.895 -7.698 1.00 0.00 O ATOM 251 CB VAL A 69 -0.581 -0.942 -8.722 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.874 -0.634 -9.044 1.00 0.00 C ATOM 253 CG2 VAL A 69 -0.858 -2.432 -8.845 1.00 0.00 C ATOM 0 H VAL A 69 -2.859 -1.169 -7.734 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.355 -0.997 -6.576 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.208 -0.419 -9.444 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.109 -0.995 -10.045 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.037 0.443 -8.999 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.520 -1.129 -8.319 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.599 -2.769 -9.849 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.258 -2.975 -8.114 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -1.915 -2.622 -8.660 1.00 0.00 H new ATOM 263 N LEU A 70 0.526 1.339 -6.563 1.00 0.00 N ATOM 264 CA LEU A 70 0.968 2.719 -6.394 1.00 0.00 C ATOM 265 C LEU A 70 0.733 3.526 -7.667 1.00 0.00 C ATOM 266 O LEU A 70 1.305 3.230 -8.715 1.00 0.00 O ATOM 267 CB LEU A 70 2.450 2.759 -6.018 1.00 0.00 C ATOM 268 CG LEU A 70 3.001 4.124 -5.603 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.546 4.478 -4.196 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.520 4.136 -5.694 1.00 0.00 C ATOM 0 H LEU A 70 1.148 0.644 -6.150 1.00 0.00 H new ATOM 0 HA LEU A 70 0.383 3.165 -5.589 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.616 2.059 -5.199 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.030 2.399 -6.868 1.00 0.00 H new ATOM 0 HG LEU A 70 2.610 4.876 -6.289 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.948 5.452 -3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.457 4.512 -4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.907 3.724 -3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.895 5.115 -5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.930 3.373 -5.032 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.825 3.929 -6.720 1.00 0.00 H new ATOM 282 N ASN A 71 -0.111 4.547 -7.567 1.00 0.00 N ATOM 283 CA ASN A 71 -0.421 5.398 -8.711 1.00 0.00 C ATOM 284 C ASN A 71 0.030 6.833 -8.459 1.00 0.00 C ATOM 285 O ASN A 71 0.167 7.276 -7.318 1.00 0.00 O ATOM 286 CB ASN A 71 -1.922 5.367 -9.005 1.00 0.00 C ATOM 287 CG ASN A 71 -2.760 5.516 -7.750 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.937 6.621 -7.237 1.00 0.00 O ATOM 289 ND2 ASN A 71 -3.281 4.402 -7.250 1.00 0.00 N ATOM 0 H ASN A 71 -0.593 4.806 -6.706 1.00 0.00 H new ATOM 0 HA ASN A 71 0.119 5.013 -9.576 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.170 6.168 -9.701 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.174 4.428 -9.497 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.854 4.441 -6.407 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -3.108 3.507 -7.709 1.00 0.00 H new ATOM 296 N PRO A 72 0.265 7.579 -9.548 1.00 0.00 N ATOM 297 CA PRO A 72 0.703 8.977 -9.471 1.00 0.00 C ATOM 298 C PRO A 72 -0.396 9.900 -8.956 1.00 0.00 C ATOM 299 O PRO A 72 -0.214 11.116 -8.880 1.00 0.00 O ATOM 300 CB PRO A 72 1.052 9.319 -10.922 1.00 0.00 C ATOM 301 CG PRO A 72 0.230 8.385 -11.740 1.00 0.00 C ATOM 302 CD PRO A 72 0.122 7.117 -10.939 1.00 0.00 C ATOM 0 HA PRO A 72 1.533 9.107 -8.776 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.816 10.358 -11.151 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.116 9.183 -11.116 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.756 8.805 -11.940 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.698 8.197 -12.706 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.834 6.620 -11.101 1.00 0.00 H new ATOM 0 HD3 PRO A 72 0.902 6.404 -11.208 1.00 0.00 H new ATOM 310 N LEU A 73 -1.536 9.317 -8.602 1.00 0.00 N ATOM 311 CA LEU A 73 -2.664 10.088 -8.093 1.00 0.00 C ATOM 312 C LEU A 73 -2.649 10.133 -6.568 1.00 0.00 C ATOM 313 O LEU A 73 -3.045 11.130 -5.963 1.00 0.00 O ATOM 314 CB LEU A 73 -3.982 9.485 -8.583 1.00 0.00 C ATOM 315 CG LEU A 73 -4.365 9.796 -10.030 1.00 0.00 C ATOM 316 CD1 LEU A 73 -5.447 8.842 -10.513 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.828 11.240 -10.161 1.00 0.00 C ATOM 0 H LEU A 73 -1.703 8.312 -8.658 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.575 11.107 -8.470 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.929 8.403 -8.467 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.783 9.836 -7.933 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.483 9.660 -10.656 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.707 9.079 -11.545 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.080 7.817 -10.457 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -6.331 8.946 -9.884 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.096 11.443 -11.198 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.696 11.403 -9.523 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.023 11.909 -9.857 1.00 0.00 H new ATOM 329 N CYS A 74 -2.186 9.050 -5.954 1.00 0.00 N ATOM 330 CA CYS A 74 -2.117 8.967 -4.499 1.00 0.00 C ATOM 331 C CYS A 74 -1.194 10.042 -3.936 1.00 0.00 C ATOM 332 O CYS A 74 -0.374 10.608 -4.658 1.00 0.00 O ATOM 333 CB CYS A 74 -1.630 7.582 -4.070 1.00 0.00 C ATOM 334 SG CYS A 74 -2.775 6.240 -4.468 1.00 0.00 S ATOM 0 H CYS A 74 -1.853 8.218 -6.440 1.00 0.00 H new ATOM 0 HA CYS A 74 -3.119 9.131 -4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.672 7.381 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.454 7.588 -2.994 1.00 0.00 H new ATOM 0 HG CYS A 74 -3.201 6.380 -5.688 1.00 0.00 H new ATOM 340 N GLN A 75 -1.334 10.318 -2.644 1.00 0.00 N ATOM 341 CA GLN A 75 -0.514 11.328 -1.985 1.00 0.00 C ATOM 342 C GLN A 75 0.736 10.700 -1.377 1.00 0.00 C ATOM 343 O GLN A 75 0.727 10.265 -0.225 1.00 0.00 O ATOM 344 CB GLN A 75 -1.321 12.042 -0.900 1.00 0.00 C ATOM 345 CG GLN A 75 -2.441 12.912 -1.448 1.00 0.00 C ATOM 346 CD GLN A 75 -2.929 13.937 -0.443 1.00 0.00 C ATOM 347 OE1 GLN A 75 -3.733 13.627 0.437 1.00 0.00 O ATOM 348 NE2 GLN A 75 -2.443 15.166 -0.568 1.00 0.00 N ATOM 0 H GLN A 75 -2.007 9.857 -2.032 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.205 12.056 -2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -1.746 11.298 -0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.648 12.661 -0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.092 13.425 -2.344 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.275 12.278 -1.748 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.779 15.378 -1.312 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.734 15.898 0.080 1.00 0.00 H new ATOM 357 N VAL A 76 1.811 10.657 -2.158 1.00 0.00 N ATOM 358 CA VAL A 76 3.069 10.083 -1.695 1.00 0.00 C ATOM 359 C VAL A 76 3.858 11.088 -0.864 1.00 0.00 C ATOM 360 O VAL A 76 4.340 12.096 -1.382 1.00 0.00 O ATOM 361 CB VAL A 76 3.940 9.615 -2.876 1.00 0.00 C ATOM 362 CG1 VAL A 76 5.265 9.061 -2.376 1.00 0.00 C ATOM 363 CG2 VAL A 76 3.198 8.577 -3.705 1.00 0.00 C ATOM 0 H VAL A 76 1.836 11.013 -3.114 1.00 0.00 H new ATOM 0 HA VAL A 76 2.816 9.222 -1.076 1.00 0.00 H new ATOM 0 HB VAL A 76 4.150 10.474 -3.513 1.00 0.00 H new ATOM 0 HG11 VAL A 76 5.867 8.735 -3.225 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.800 9.837 -1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.079 8.213 -1.716 1.00 0.00 H new ATOM 0 HG21 VAL A 76 3.827 8.257 -4.535 1.00 0.00 H new ATOM 0 HG22 VAL A 76 2.957 7.717 -3.080 1.00 0.00 H new ATOM 0 HG23 VAL A 76 2.278 9.012 -4.094 1.00 0.00 H new ATOM 373 N ASP A 77 3.987 10.807 0.428 1.00 0.00 N ATOM 374 CA ASP A 77 4.720 11.686 1.332 1.00 0.00 C ATOM 375 C ASP A 77 6.188 11.280 1.414 1.00 0.00 C ATOM 376 O ASP A 77 6.631 10.713 2.413 1.00 0.00 O ATOM 377 CB ASP A 77 4.091 11.657 2.726 1.00 0.00 C ATOM 378 CG ASP A 77 4.312 12.949 3.488 1.00 0.00 C ATOM 379 OD1 ASP A 77 5.479 13.254 3.814 1.00 0.00 O ATOM 380 OD2 ASP A 77 3.319 13.655 3.758 1.00 0.00 O ATOM 0 H ASP A 77 3.594 9.978 0.873 1.00 0.00 H new ATOM 0 HA ASP A 77 4.664 12.701 0.937 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.021 11.471 2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.512 10.827 3.294 1.00 0.00 H new ATOM 385 N TYR A 78 6.937 11.573 0.357 1.00 0.00 N ATOM 386 CA TYR A 78 8.354 11.235 0.307 1.00 0.00 C ATOM 387 C TYR A 78 9.064 11.677 1.583 1.00 0.00 C ATOM 388 O TYR A 78 9.963 10.994 2.074 1.00 0.00 O ATOM 389 CB TYR A 78 9.013 11.887 -0.909 1.00 0.00 C ATOM 390 CG TYR A 78 8.544 11.319 -2.230 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.631 9.958 -2.493 1.00 0.00 C ATOM 392 CD2 TYR A 78 8.014 12.144 -3.214 1.00 0.00 C ATOM 393 CE1 TYR A 78 8.205 9.435 -3.698 1.00 0.00 C ATOM 394 CE2 TYR A 78 7.583 11.630 -4.422 1.00 0.00 C ATOM 395 CZ TYR A 78 7.681 10.275 -4.659 1.00 0.00 C ATOM 396 OH TYR A 78 7.254 9.758 -5.861 1.00 0.00 O ATOM 0 H TYR A 78 6.586 12.044 -0.477 1.00 0.00 H new ATOM 0 HA TYR A 78 8.441 10.152 0.221 1.00 0.00 H new ATOM 0 HB2 TYR A 78 8.810 12.958 -0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.094 11.766 -0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 78 9.039 9.297 -1.742 1.00 0.00 H new ATOM 0 HD2 TYR A 78 7.937 13.206 -3.032 1.00 0.00 H new ATOM 0 HE1 TYR A 78 8.282 8.374 -3.887 1.00 0.00 H new ATOM 0 HE2 TYR A 78 7.172 12.285 -5.176 1.00 0.00 H new ATOM 0 HH TYR A 78 6.911 10.482 -6.425 1.00 0.00 H new ATOM 406 N ARG A 79 8.654 12.823 2.114 1.00 0.00 N ATOM 407 CA ARG A 79 9.250 13.358 3.332 1.00 0.00 C ATOM 408 C ARG A 79 9.137 12.356 4.478 1.00 0.00 C ATOM 409 O ARG A 79 10.143 11.926 5.041 1.00 0.00 O ATOM 410 CB ARG A 79 8.573 14.673 3.722 1.00 0.00 C ATOM 411 CG ARG A 79 9.222 15.900 3.101 1.00 0.00 C ATOM 412 CD ARG A 79 8.311 17.115 3.185 1.00 0.00 C ATOM 413 NE ARG A 79 9.067 18.364 3.209 1.00 0.00 N ATOM 414 CZ ARG A 79 8.544 19.545 2.896 1.00 0.00 C ATOM 415 NH1 ARG A 79 7.271 19.636 2.539 1.00 0.00 N ATOM 416 NH2 ARG A 79 9.296 20.637 2.942 1.00 0.00 N ATOM 0 H ARG A 79 7.911 13.400 1.720 1.00 0.00 H new ATOM 0 HA ARG A 79 10.306 13.545 3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 79 7.526 14.635 3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.591 14.773 4.807 1.00 0.00 H new ATOM 0 HG2 ARG A 79 10.162 16.113 3.610 1.00 0.00 H new ATOM 0 HG3 ARG A 79 9.464 15.696 2.058 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.632 17.119 2.333 1.00 0.00 H new ATOM 0 HD3 ARG A 79 7.696 17.046 4.082 1.00 0.00 H new ATOM 0 HE ARG A 79 10.050 18.328 3.481 1.00 0.00 H new ATOM 0 HH11 ARG A 79 6.690 18.798 2.504 1.00 0.00 H new ATOM 0 HH12 ARG A 79 6.872 20.544 2.299 1.00 0.00 H new ATOM 0 HH21 ARG A 79 10.276 20.570 3.218 1.00 0.00 H new ATOM 0 HH22 ARG A 79 8.894 21.543 2.702 1.00 0.00 H new ATOM 430 N ALA A 80 7.905 11.990 4.818 1.00 0.00 N ATOM 431 CA ALA A 80 7.661 11.039 5.895 1.00 0.00 C ATOM 432 C ALA A 80 7.648 9.607 5.370 1.00 0.00 C ATOM 433 O ALA A 80 6.980 8.736 5.928 1.00 0.00 O ATOM 434 CB ALA A 80 6.348 11.359 6.594 1.00 0.00 C ATOM 0 H ALA A 80 7.061 12.338 4.363 1.00 0.00 H new ATOM 0 HA ALA A 80 8.474 11.127 6.615 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.178 10.641 7.396 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.394 12.365 7.011 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.530 11.301 5.876 1.00 0.00 H new ATOM 440 N LYS A 81 8.389 9.370 4.293 1.00 0.00 N ATOM 441 CA LYS A 81 8.463 8.044 3.692 1.00 0.00 C ATOM 442 C LYS A 81 7.125 7.320 3.803 1.00 0.00 C ATOM 443 O LYS A 81 7.069 6.157 4.204 1.00 0.00 O ATOM 444 CB LYS A 81 9.560 7.217 4.366 1.00 0.00 C ATOM 445 CG LYS A 81 10.965 7.604 3.936 1.00 0.00 C ATOM 446 CD LYS A 81 12.018 6.813 4.694 1.00 0.00 C ATOM 447 CE LYS A 81 12.378 7.485 6.010 1.00 0.00 C ATOM 448 NZ LYS A 81 13.367 8.582 5.821 1.00 0.00 N ATOM 0 H LYS A 81 8.947 10.080 3.818 1.00 0.00 H new ATOM 0 HA LYS A 81 8.704 8.164 2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.476 7.330 5.447 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.398 6.163 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 81 11.079 7.431 2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 81 11.118 8.670 4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.649 5.806 4.887 1.00 0.00 H new ATOM 0 HD3 LYS A 81 12.912 6.712 4.079 1.00 0.00 H new ATOM 0 HE2 LYS A 81 11.476 7.885 6.472 1.00 0.00 H new ATOM 0 HE3 LYS A 81 12.785 6.743 6.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 13.586 9.014 6.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 14.238 8.196 5.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 12.969 9.303 5.186 1.00 0.00 H new ATOM 462 N LEU A 82 6.051 8.014 3.444 1.00 0.00 N ATOM 463 CA LEU A 82 4.713 7.436 3.502 1.00 0.00 C ATOM 464 C LEU A 82 3.977 7.633 2.180 1.00 0.00 C ATOM 465 O LEU A 82 4.418 8.396 1.321 1.00 0.00 O ATOM 466 CB LEU A 82 3.913 8.067 4.643 1.00 0.00 C ATOM 467 CG LEU A 82 4.018 7.372 6.001 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.443 8.253 7.098 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.308 6.026 5.968 1.00 0.00 C ATOM 0 H LEU A 82 6.080 8.977 3.110 1.00 0.00 H new ATOM 0 HA LEU A 82 4.813 6.366 3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.239 9.101 4.760 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.863 8.095 4.352 1.00 0.00 H new ATOM 0 HG LEU A 82 5.072 7.199 6.218 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.527 7.741 8.057 1.00 0.00 H new ATOM 0 HD12 LEU A 82 3.996 9.192 7.138 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.394 8.459 6.887 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.393 5.546 6.943 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.255 6.176 5.728 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.766 5.391 5.210 1.00 0.00 H new ATOM 481 N TRP A 83 2.853 6.943 2.027 1.00 0.00 N ATOM 482 CA TRP A 83 2.054 7.044 0.810 1.00 0.00 C ATOM 483 C TRP A 83 0.597 6.689 1.085 1.00 0.00 C ATOM 484 O TRP A 83 0.258 5.521 1.273 1.00 0.00 O ATOM 485 CB TRP A 83 2.620 6.125 -0.274 1.00 0.00 C ATOM 486 CG TRP A 83 2.359 4.672 -0.017 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.093 3.834 0.773 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.289 3.886 -0.554 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.544 2.574 0.759 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.436 2.580 -0.046 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.220 4.158 -1.412 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.555 1.552 -0.370 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.653 3.137 -1.733 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.482 1.847 -1.213 1.00 0.00 C ATOM 0 H TRP A 83 2.474 6.308 2.729 1.00 0.00 H new ATOM 0 HA TRP A 83 2.098 8.076 0.461 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.187 6.400 -1.236 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.695 6.285 -0.351 1.00 0.00 H new ATOM 0 HD1 TRP A 83 3.975 4.119 1.327 1.00 0.00 H new ATOM 0 HE1 TRP A 83 2.904 1.765 1.266 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.079 5.149 -1.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.685 0.557 0.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.482 3.336 -2.396 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.182 1.070 -1.483 1.00 0.00 H new ATOM 505 N ALA A 84 -0.261 7.704 1.106 1.00 0.00 N ATOM 506 CA ALA A 84 -1.682 7.498 1.356 1.00 0.00 C ATOM 507 C ALA A 84 -2.421 7.150 0.067 1.00 0.00 C ATOM 508 O ALA A 84 -2.265 7.825 -0.951 1.00 0.00 O ATOM 509 CB ALA A 84 -2.290 8.736 1.998 1.00 0.00 C ATOM 0 H ALA A 84 0.004 8.677 0.953 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.787 6.658 2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.352 8.568 2.179 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.788 8.939 2.944 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.166 9.590 1.331 1.00 0.00 H new ATOM 515 N CYS A 85 -3.225 6.094 0.119 1.00 0.00 N ATOM 516 CA CYS A 85 -3.987 5.655 -1.044 1.00 0.00 C ATOM 517 C CYS A 85 -5.096 6.650 -1.374 1.00 0.00 C ATOM 518 O CYS A 85 -5.623 7.324 -0.490 1.00 0.00 O ATOM 519 CB CYS A 85 -4.587 4.270 -0.794 1.00 0.00 C ATOM 520 SG CYS A 85 -4.896 3.310 -2.311 1.00 0.00 S ATOM 0 H CYS A 85 -3.366 5.526 0.954 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.307 5.600 -1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -3.914 3.705 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.526 4.385 -0.252 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.688 2.315 -2.041 1.00 0.00 H new ATOM 525 N ASN A 86 -5.446 6.736 -2.653 1.00 0.00 N ATOM 526 CA ASN A 86 -6.492 7.648 -3.101 1.00 0.00 C ATOM 527 C ASN A 86 -7.849 6.951 -3.122 1.00 0.00 C ATOM 528 O ASN A 86 -8.892 7.595 -3.005 1.00 0.00 O ATOM 529 CB ASN A 86 -6.163 8.191 -4.493 1.00 0.00 C ATOM 530 CG ASN A 86 -6.502 7.204 -5.593 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.724 6.296 -5.889 1.00 0.00 O ATOM 532 ND2 ASN A 86 -7.667 7.377 -6.206 1.00 0.00 N ATOM 0 H ASN A 86 -5.020 6.185 -3.398 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.541 8.479 -2.397 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.713 9.118 -4.658 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -5.102 8.436 -4.543 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -7.948 6.744 -6.955 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -8.281 8.143 -5.928 1.00 0.00 H new ATOM 539 N PHE A 87 -7.828 5.631 -3.272 1.00 0.00 N ATOM 540 CA PHE A 87 -9.056 4.845 -3.309 1.00 0.00 C ATOM 541 C PHE A 87 -9.507 4.474 -1.899 1.00 0.00 C ATOM 542 O PHE A 87 -10.456 5.050 -1.366 1.00 0.00 O ATOM 543 CB PHE A 87 -8.851 3.578 -4.141 1.00 0.00 C ATOM 544 CG PHE A 87 -8.801 3.834 -5.621 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.859 4.455 -6.266 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.696 3.455 -6.366 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.815 4.691 -7.627 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.647 3.689 -7.727 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.707 4.309 -8.358 1.00 0.00 C ATOM 0 H PHE A 87 -6.974 5.083 -3.370 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.833 5.453 -3.772 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -7.923 3.096 -3.832 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -9.660 2.879 -3.928 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.727 4.758 -5.699 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.863 2.971 -5.877 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.647 5.174 -8.119 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.780 3.387 -8.297 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.670 4.495 -9.421 1.00 0.00 H new ATOM 559 N CYS A 88 -8.820 3.507 -1.301 1.00 0.00 N ATOM 560 CA CYS A 88 -9.148 3.056 0.046 1.00 0.00 C ATOM 561 C CYS A 88 -8.923 4.171 1.063 1.00 0.00 C ATOM 562 O CYS A 88 -9.662 4.292 2.041 1.00 0.00 O ATOM 563 CB CYS A 88 -8.305 1.834 0.418 1.00 0.00 C ATOM 564 SG CYS A 88 -6.554 2.212 0.748 1.00 0.00 S ATOM 0 H CYS A 88 -8.032 3.020 -1.728 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.202 2.780 0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -8.737 1.363 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.362 1.106 -0.391 1.00 0.00 H new ATOM 0 HG CYS A 88 -5.802 1.318 0.177 1.00 0.00 H new ATOM 569 N TYR A 89 -7.899 4.983 0.825 1.00 0.00 N ATOM 570 CA TYR A 89 -7.575 6.087 1.721 1.00 0.00 C ATOM 571 C TYR A 89 -6.942 5.574 3.011 1.00 0.00 C ATOM 572 O TYR A 89 -7.334 5.973 4.107 1.00 0.00 O ATOM 573 CB TYR A 89 -8.832 6.896 2.043 1.00 0.00 C ATOM 574 CG TYR A 89 -8.547 8.330 2.430 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.803 9.159 1.600 1.00 0.00 C ATOM 576 CD2 TYR A 89 -9.022 8.855 3.625 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.540 10.469 1.950 1.00 0.00 C ATOM 578 CE2 TYR A 89 -8.765 10.164 3.983 1.00 0.00 C ATOM 579 CZ TYR A 89 -8.023 10.967 3.143 1.00 0.00 C ATOM 580 OH TYR A 89 -7.763 12.272 3.495 1.00 0.00 O ATOM 0 H TYR A 89 -7.279 4.898 0.019 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.856 6.732 1.216 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.492 6.887 1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -9.369 6.409 2.857 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.424 8.773 0.665 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -9.603 8.229 4.286 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.959 11.100 1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -9.143 10.556 4.916 1.00 0.00 H new ATOM 0 HH TYR A 89 -8.175 12.465 4.363 1.00 0.00 H new ATOM 590 N GLN A 90 -5.962 4.688 2.870 1.00 0.00 N ATOM 591 CA GLN A 90 -5.275 4.120 4.024 1.00 0.00 C ATOM 592 C GLN A 90 -3.781 4.423 3.972 1.00 0.00 C ATOM 593 O GLN A 90 -3.128 4.198 2.953 1.00 0.00 O ATOM 594 CB GLN A 90 -5.498 2.608 4.084 1.00 0.00 C ATOM 595 CG GLN A 90 -4.563 1.892 5.045 1.00 0.00 C ATOM 596 CD GLN A 90 -4.792 2.291 6.489 1.00 0.00 C ATOM 597 OE1 GLN A 90 -5.928 2.324 6.963 1.00 0.00 O ATOM 598 NE2 GLN A 90 -3.711 2.597 7.197 1.00 0.00 N ATOM 0 H GLN A 90 -5.626 4.348 1.969 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.689 4.577 4.922 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.529 2.413 4.380 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.369 2.190 3.086 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.699 0.815 4.944 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.531 2.110 4.771 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -2.789 2.556 6.763 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -3.803 2.873 8.175 1.00 0.00 H new ATOM 607 N ARG A 91 -3.248 4.936 5.075 1.00 0.00 N ATOM 608 CA ARG A 91 -1.831 5.272 5.154 1.00 0.00 C ATOM 609 C ARG A 91 -0.980 4.013 5.289 1.00 0.00 C ATOM 610 O ARG A 91 -1.264 3.145 6.114 1.00 0.00 O ATOM 611 CB ARG A 91 -1.572 6.205 6.339 1.00 0.00 C ATOM 612 CG ARG A 91 -1.993 7.643 6.085 1.00 0.00 C ATOM 613 CD ARG A 91 -1.467 8.576 7.165 1.00 0.00 C ATOM 614 NE ARG A 91 -2.098 8.326 8.458 1.00 0.00 N ATOM 615 CZ ARG A 91 -1.879 9.068 9.538 1.00 0.00 C ATOM 616 NH1 ARG A 91 -1.050 10.102 9.479 1.00 0.00 N ATOM 617 NH2 ARG A 91 -2.491 8.778 10.679 1.00 0.00 N ATOM 0 H ARG A 91 -3.775 5.128 5.927 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.552 5.781 4.231 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.106 5.828 7.211 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.510 6.184 6.582 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.622 7.965 5.112 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -3.081 7.704 6.048 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -0.388 8.451 7.258 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -1.644 9.610 6.869 1.00 0.00 H new ATOM 0 HE ARG A 91 -2.742 7.539 8.536 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -0.579 10.329 8.603 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -0.883 10.670 10.310 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -3.130 7.985 10.728 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -2.322 9.348 11.508 1.00 0.00 H new ATOM 631 N ASN A 92 0.064 3.920 4.472 1.00 0.00 N ATOM 632 CA ASN A 92 0.955 2.766 4.500 1.00 0.00 C ATOM 633 C ASN A 92 2.411 3.199 4.351 1.00 0.00 C ATOM 634 O ASN A 92 2.696 4.289 3.855 1.00 0.00 O ATOM 635 CB ASN A 92 0.588 1.784 3.385 1.00 0.00 C ATOM 636 CG ASN A 92 -0.910 1.576 3.269 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.539 1.002 4.159 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.489 2.043 2.169 1.00 0.00 N ATOM 0 H ASN A 92 0.314 4.629 3.783 1.00 0.00 H new ATOM 0 HA ASN A 92 0.837 2.272 5.464 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.975 2.155 2.436 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.072 0.826 3.574 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.494 1.933 2.036 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -0.929 2.512 1.458 1.00 0.00 H new ATOM 645 N GLN A 93 3.326 2.338 4.783 1.00 0.00 N ATOM 646 CA GLN A 93 4.752 2.632 4.698 1.00 0.00 C ATOM 647 C GLN A 93 5.364 2.004 3.450 1.00 0.00 C ATOM 648 O GLN A 93 4.934 0.939 3.005 1.00 0.00 O ATOM 649 CB GLN A 93 5.474 2.124 5.947 1.00 0.00 C ATOM 650 CG GLN A 93 5.145 2.913 7.203 1.00 0.00 C ATOM 651 CD GLN A 93 3.830 2.492 7.829 1.00 0.00 C ATOM 652 OE1 GLN A 93 2.844 3.229 7.785 1.00 0.00 O ATOM 653 NE2 GLN A 93 3.809 1.302 8.418 1.00 0.00 N ATOM 0 H GLN A 93 3.106 1.431 5.195 1.00 0.00 H new ATOM 0 HA GLN A 93 4.871 3.713 4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 93 5.214 1.078 6.107 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.550 2.162 5.775 1.00 0.00 H new ATOM 0 HG2 GLN A 93 5.947 2.783 7.930 1.00 0.00 H new ATOM 0 HG3 GLN A 93 5.104 3.975 6.960 1.00 0.00 H new ATOM 0 HE21 GLN A 93 4.650 0.724 8.431 1.00 0.00 H new ATOM 0 HE22 GLN A 93 2.952 0.966 8.858 1.00 0.00 H new ATOM 662 N PHE A 94 6.369 2.669 2.891 1.00 0.00 N ATOM 663 CA PHE A 94 7.039 2.176 1.693 1.00 0.00 C ATOM 664 C PHE A 94 7.550 0.753 1.903 1.00 0.00 C ATOM 665 O PHE A 94 7.840 0.329 3.022 1.00 0.00 O ATOM 666 CB PHE A 94 8.202 3.097 1.318 1.00 0.00 C ATOM 667 CG PHE A 94 7.792 4.260 0.460 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.118 5.339 1.009 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.081 4.274 -0.895 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.740 6.411 0.222 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.706 5.343 -1.686 1.00 0.00 C ATOM 672 CZ PHE A 94 7.034 6.413 -1.127 1.00 0.00 C ATOM 0 H PHE A 94 6.738 3.551 3.248 1.00 0.00 H new ATOM 0 HA PHE A 94 6.314 2.167 0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.665 3.474 2.230 1.00 0.00 H new ATOM 0 HB3 PHE A 94 8.960 2.517 0.792 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.885 5.343 2.064 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.605 3.440 -1.338 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.215 7.246 0.662 1.00 0.00 H new ATOM 0 HE2 PHE A 94 7.938 5.342 -2.741 1.00 0.00 H new ATOM 0 HZ PHE A 94 6.739 7.249 -1.744 1.00 0.00 H new ATOM 682 N PRO A 95 7.663 -0.002 0.801 1.00 0.00 N ATOM 683 CA PRO A 95 8.138 -1.389 0.836 1.00 0.00 C ATOM 684 C PRO A 95 9.623 -1.484 1.172 1.00 0.00 C ATOM 685 O PRO A 95 10.363 -0.502 1.104 1.00 0.00 O ATOM 686 CB PRO A 95 7.879 -1.890 -0.586 1.00 0.00 C ATOM 687 CG PRO A 95 7.890 -0.661 -1.429 1.00 0.00 C ATOM 688 CD PRO A 95 7.335 0.438 -0.566 1.00 0.00 C ATOM 0 HA PRO A 95 7.634 -1.973 1.606 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.648 -2.595 -0.904 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.923 -2.409 -0.655 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.901 -0.424 -1.760 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.285 -0.797 -2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.791 1.400 -0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.260 0.553 -0.704 1.00 0.00 H new ATOM 696 N PRO A 96 10.070 -2.693 1.542 1.00 0.00 N ATOM 697 CA PRO A 96 11.471 -2.944 1.895 1.00 0.00 C ATOM 698 C PRO A 96 12.396 -2.864 0.686 1.00 0.00 C ATOM 699 O PRO A 96 13.411 -2.167 0.714 1.00 0.00 O ATOM 700 CB PRO A 96 11.445 -4.369 2.455 1.00 0.00 C ATOM 701 CG PRO A 96 10.257 -5.004 1.819 1.00 0.00 C ATOM 702 CD PRO A 96 9.244 -3.907 1.645 1.00 0.00 C ATOM 0 HA PRO A 96 11.854 -2.202 2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.360 -4.907 2.210 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.358 -4.366 3.542 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.519 -5.449 0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.861 -5.805 2.444 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.638 -4.058 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.558 -3.856 2.491 1.00 0.00 H new ATOM 710 N SER A 97 12.040 -3.581 -0.375 1.00 0.00 N ATOM 711 CA SER A 97 12.841 -3.593 -1.594 1.00 0.00 C ATOM 712 C SER A 97 12.262 -2.639 -2.634 1.00 0.00 C ATOM 713 O SER A 97 11.450 -3.034 -3.471 1.00 0.00 O ATOM 714 CB SER A 97 12.913 -5.009 -2.168 1.00 0.00 C ATOM 715 OG SER A 97 13.813 -5.071 -3.261 1.00 0.00 O ATOM 0 H SER A 97 11.202 -4.161 -0.415 1.00 0.00 H new ATOM 0 HA SER A 97 13.848 -3.260 -1.341 1.00 0.00 H new ATOM 0 HB2 SER A 97 13.231 -5.704 -1.391 1.00 0.00 H new ATOM 0 HB3 SER A 97 11.921 -5.325 -2.491 1.00 0.00 H new ATOM 0 HG SER A 97 13.842 -5.987 -3.609 1.00 0.00 H new ATOM 721 N TYR A 98 12.685 -1.381 -2.575 1.00 0.00 N ATOM 722 CA TYR A 98 12.208 -0.369 -3.510 1.00 0.00 C ATOM 723 C TYR A 98 13.372 0.282 -4.250 1.00 0.00 C ATOM 724 O TYR A 98 13.457 1.506 -4.342 1.00 0.00 O ATOM 725 CB TYR A 98 11.399 0.698 -2.769 1.00 0.00 C ATOM 726 CG TYR A 98 12.255 1.710 -2.042 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.981 1.352 -0.913 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.336 3.025 -2.484 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.764 2.274 -0.245 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.117 3.953 -1.823 1.00 0.00 C ATOM 731 CZ TYR A 98 13.829 3.573 -0.704 1.00 0.00 C ATOM 732 OH TYR A 98 14.608 4.495 -0.043 1.00 0.00 O ATOM 0 H TYR A 98 13.358 -1.038 -1.889 1.00 0.00 H new ATOM 0 HA TYR A 98 11.566 -0.860 -4.241 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.762 1.220 -3.483 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.740 0.209 -2.051 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.933 0.336 -0.551 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.779 3.326 -3.359 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.322 1.979 0.631 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.170 4.971 -2.180 1.00 0.00 H new ATOM 0 HH TYR A 98 14.544 5.362 -0.496 1.00 0.00 H new