USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 305 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= 1.27 K(o=1.1,f=-5.4!) USER MOD Set 1.2: A 74 CYS SG : rot 58:sc= 0.868 USER MOD Set 1.3: A 86 ASN : amide:sc= -1.09 K(o=1.1,f=0.46!) USER MOD Set 2.1: A 61 CYS SG : rot 127:sc= 0.358 USER MOD Set 2.2: A 66 CYS SG : rot -110:sc= 0.266 USER MOD Set 2.3: A 85 CYS SG : rot -174:sc= 0.504 USER MOD Set 2.4: A 88 CYS SG : rot -135:sc= -1.7 USER MOD Set 2.5: A 92 ASN : amide:sc= -3.63 K(o=-4.2,f=-7.4!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.611 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+ -125:sc= -0.0431 (180deg=-1.01) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.103 X(o=-0.1,f=0.017) USER MOD Single : A 93 GLN : amide:sc= -0.383 K(o=-0.38,f=-1.2) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 1.860 -4.438 -3.594 1.00 0.00 N ATOM 96 CA VAL A 59 1.141 -4.112 -2.368 1.00 0.00 C ATOM 97 C VAL A 59 -0.353 -4.372 -2.521 1.00 0.00 C ATOM 98 O VAL A 59 -1.071 -3.586 -3.141 1.00 0.00 O ATOM 99 CB VAL A 59 1.356 -2.640 -1.966 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.563 -2.308 -0.712 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.837 -2.356 -1.761 1.00 0.00 C ATOM 0 HA VAL A 59 1.541 -4.757 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 59 0.995 -2.004 -2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.727 -1.264 -0.443 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.498 -2.472 -0.899 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.891 -2.949 0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.971 -1.312 -1.478 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.225 -2.999 -0.971 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.377 -2.553 -2.687 1.00 0.00 H new ATOM 111 N LEU A 60 -0.816 -5.479 -1.952 1.00 0.00 N ATOM 112 CA LEU A 60 -2.227 -5.844 -2.024 1.00 0.00 C ATOM 113 C LEU A 60 -2.997 -5.279 -0.835 1.00 0.00 C ATOM 114 O LEU A 60 -2.405 -4.873 0.166 1.00 0.00 O ATOM 115 CB LEU A 60 -2.379 -7.365 -2.068 1.00 0.00 C ATOM 116 CG LEU A 60 -1.594 -8.087 -3.164 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.768 -9.593 -3.042 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.033 -7.607 -4.539 1.00 0.00 C ATOM 0 H LEU A 60 -0.235 -6.140 -1.436 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.641 -5.417 -2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.072 -7.769 -1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.436 -7.601 -2.191 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.537 -7.853 -3.040 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.202 -10.090 -3.830 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.403 -9.924 -2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.824 -9.846 -3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.464 -8.132 -5.306 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.096 -7.810 -4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.855 -6.535 -4.624 1.00 0.00 H new ATOM 130 N CYS A 61 -4.321 -5.257 -0.950 1.00 0.00 N ATOM 131 CA CYS A 61 -5.173 -4.743 0.115 1.00 0.00 C ATOM 132 C CYS A 61 -5.204 -5.706 1.299 1.00 0.00 C ATOM 133 O CYS A 61 -5.009 -6.911 1.138 1.00 0.00 O ATOM 134 CB CYS A 61 -6.593 -4.513 -0.406 1.00 0.00 C ATOM 135 SG CYS A 61 -7.532 -3.259 0.525 1.00 0.00 S ATOM 0 H CYS A 61 -4.827 -5.590 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.758 -3.793 0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.540 -4.210 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.138 -5.457 -0.375 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.002 -2.369 -0.298 1.00 0.00 H new ATOM 140 N SER A 62 -5.450 -5.166 2.488 1.00 0.00 N ATOM 141 CA SER A 62 -5.503 -5.975 3.699 1.00 0.00 C ATOM 142 C SER A 62 -6.708 -6.911 3.675 1.00 0.00 C ATOM 143 O SER A 62 -6.573 -8.119 3.871 1.00 0.00 O ATOM 144 CB SER A 62 -5.566 -5.077 4.936 1.00 0.00 C ATOM 145 OG SER A 62 -5.012 -5.727 6.067 1.00 0.00 O ATOM 0 H SER A 62 -5.616 -4.171 2.638 1.00 0.00 H new ATOM 0 HA SER A 62 -4.596 -6.578 3.743 1.00 0.00 H new ATOM 0 HB2 SER A 62 -5.025 -4.150 4.744 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.602 -4.806 5.140 1.00 0.00 H new ATOM 0 HG SER A 62 -5.063 -5.132 6.844 1.00 0.00 H new ATOM 151 N ARG A 63 -7.885 -6.344 3.433 1.00 0.00 N ATOM 152 CA ARG A 63 -9.115 -7.126 3.384 1.00 0.00 C ATOM 153 C ARG A 63 -8.946 -8.348 2.485 1.00 0.00 C ATOM 154 O ARG A 63 -8.375 -8.258 1.398 1.00 0.00 O ATOM 155 CB ARG A 63 -10.273 -6.264 2.880 1.00 0.00 C ATOM 156 CG ARG A 63 -11.642 -6.873 3.136 1.00 0.00 C ATOM 157 CD ARG A 63 -12.744 -5.829 3.033 1.00 0.00 C ATOM 158 NE ARG A 63 -12.699 -4.876 4.139 1.00 0.00 N ATOM 159 CZ ARG A 63 -13.223 -5.114 5.336 1.00 0.00 C ATOM 160 NH1 ARG A 63 -13.827 -6.268 5.582 1.00 0.00 N ATOM 161 NH2 ARG A 63 -13.142 -4.196 6.291 1.00 0.00 N ATOM 0 H ARG A 63 -8.013 -5.346 3.268 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.340 -7.468 4.394 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.224 -5.287 3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.153 -6.099 1.809 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -11.827 -7.671 2.417 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.660 -7.326 4.127 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.649 -5.293 2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -13.714 -6.326 3.021 1.00 0.00 H new ATOM 0 HE ARG A 63 -12.240 -3.978 3.984 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.890 -6.976 4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.228 -6.448 6.502 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.677 -3.307 6.106 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -13.545 -4.379 7.210 1.00 0.00 H new ATOM 175 N THR A 64 -9.448 -9.489 2.947 1.00 0.00 N ATOM 176 CA THR A 64 -9.352 -10.729 2.186 1.00 0.00 C ATOM 177 C THR A 64 -10.297 -10.715 0.990 1.00 0.00 C ATOM 178 O THR A 64 -9.988 -11.268 -0.066 1.00 0.00 O ATOM 179 CB THR A 64 -9.671 -11.953 3.064 1.00 0.00 C ATOM 180 OG1 THR A 64 -10.859 -11.712 3.827 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.515 -12.263 4.003 1.00 0.00 C ATOM 0 H THR A 64 -9.925 -9.580 3.844 1.00 0.00 H new ATOM 0 HA THR A 64 -8.324 -10.803 1.832 1.00 0.00 H new ATOM 0 HB THR A 64 -9.826 -12.811 2.409 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.056 -12.496 4.381 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.764 -13.131 4.613 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.619 -12.474 3.420 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.332 -11.405 4.651 1.00 0.00 H new ATOM 189 N THR A 65 -11.451 -10.078 1.162 1.00 0.00 N ATOM 190 CA THR A 65 -12.443 -9.992 0.097 1.00 0.00 C ATOM 191 C THR A 65 -11.976 -9.058 -1.014 1.00 0.00 C ATOM 192 O THR A 65 -12.202 -9.321 -2.196 1.00 0.00 O ATOM 193 CB THR A 65 -13.800 -9.499 0.631 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.676 -8.159 1.121 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.307 -10.406 1.742 1.00 0.00 C ATOM 0 H THR A 65 -11.722 -9.614 2.029 1.00 0.00 H new ATOM 0 HA THR A 65 -12.564 -10.998 -0.304 1.00 0.00 H new ATOM 0 HB THR A 65 -14.518 -9.521 -0.189 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.544 -7.852 1.457 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.267 -10.037 2.103 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.429 -11.419 1.358 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.589 -10.413 2.562 1.00 0.00 H new ATOM 203 N CYS A 66 -11.324 -7.967 -0.628 1.00 0.00 N ATOM 204 CA CYS A 66 -10.825 -6.993 -1.592 1.00 0.00 C ATOM 205 C CYS A 66 -9.560 -7.503 -2.276 1.00 0.00 C ATOM 206 O CYS A 66 -9.530 -7.685 -3.493 1.00 0.00 O ATOM 207 CB CYS A 66 -10.541 -5.659 -0.899 1.00 0.00 C ATOM 208 SG CYS A 66 -10.195 -4.285 -2.044 1.00 0.00 S ATOM 0 H CYS A 66 -11.129 -7.735 0.346 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.592 -6.845 -2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.398 -5.394 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.690 -5.783 -0.230 1.00 0.00 H new ATOM 0 HG CYS A 66 -8.941 -3.953 -1.957 1.00 0.00 H new ATOM 213 N ARG A 67 -8.517 -7.732 -1.484 1.00 0.00 N ATOM 214 CA ARG A 67 -7.249 -8.221 -2.012 1.00 0.00 C ATOM 215 C ARG A 67 -6.946 -7.589 -3.368 1.00 0.00 C ATOM 216 O ARG A 67 -6.482 -8.262 -4.288 1.00 0.00 O ATOM 217 CB ARG A 67 -7.280 -9.745 -2.143 1.00 0.00 C ATOM 218 CG ARG A 67 -7.219 -10.472 -0.810 1.00 0.00 C ATOM 219 CD ARG A 67 -5.817 -10.439 -0.221 1.00 0.00 C ATOM 220 NE ARG A 67 -4.840 -11.078 -1.098 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.602 -11.379 -0.722 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.192 -11.099 0.507 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.771 -11.961 -1.578 1.00 0.00 N ATOM 0 H ARG A 67 -8.525 -7.587 -0.474 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.460 -7.940 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.191 -10.038 -2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.441 -10.065 -2.761 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.919 -10.013 -0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.534 -11.507 -0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.523 -9.405 -0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.818 -10.941 0.747 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.123 -11.306 -2.051 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.828 -10.651 1.167 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.241 -11.331 0.793 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.083 -12.177 -2.525 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.820 -12.192 -1.289 1.00 0.00 H new ATOM 237 N ALA A 68 -7.212 -6.292 -3.483 1.00 0.00 N ATOM 238 CA ALA A 68 -6.967 -5.570 -4.725 1.00 0.00 C ATOM 239 C ALA A 68 -5.501 -5.166 -4.845 1.00 0.00 C ATOM 240 O ALA A 68 -4.742 -5.254 -3.880 1.00 0.00 O ATOM 241 CB ALA A 68 -7.863 -4.343 -4.808 1.00 0.00 C ATOM 0 H ALA A 68 -7.597 -5.720 -2.731 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.203 -6.235 -5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.669 -3.813 -5.741 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.908 -4.653 -4.777 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.655 -3.683 -3.966 1.00 0.00 H new ATOM 247 N ALA A 69 -5.109 -4.722 -6.035 1.00 0.00 N ATOM 248 CA ALA A 69 -3.735 -4.303 -6.279 1.00 0.00 C ATOM 249 C ALA A 69 -3.575 -2.800 -6.077 1.00 0.00 C ATOM 250 O ALA A 69 -4.558 -2.059 -6.048 1.00 0.00 O ATOM 251 CB ALA A 69 -3.305 -4.697 -7.685 1.00 0.00 C ATOM 0 H ALA A 69 -5.724 -4.643 -6.845 1.00 0.00 H new ATOM 0 HA ALA A 69 -3.093 -4.810 -5.559 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -2.277 -4.378 -7.854 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.372 -5.779 -7.796 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.958 -4.216 -8.413 1.00 0.00 H new ATOM 257 N LEU A 70 -2.330 -2.357 -5.937 1.00 0.00 N ATOM 258 CA LEU A 70 -2.041 -0.941 -5.736 1.00 0.00 C ATOM 259 C LEU A 70 -2.156 -0.171 -7.048 1.00 0.00 C ATOM 260 O LEU A 70 -1.478 -0.485 -8.025 1.00 0.00 O ATOM 261 CB LEU A 70 -0.640 -0.765 -5.149 1.00 0.00 C ATOM 262 CG LEU A 70 -0.338 0.601 -4.531 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.082 0.767 -3.215 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.160 0.774 -4.325 1.00 0.00 C ATOM 0 H LEU A 70 -1.505 -2.957 -5.959 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.774 -0.541 -5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.489 -1.528 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.089 -0.954 -5.937 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.681 1.374 -5.219 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.855 1.745 -2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.155 0.688 -3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.770 -0.012 -2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.356 1.752 -3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.528 -0.005 -3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.670 0.700 -5.285 1.00 0.00 H new ATOM 276 N ASN A 71 -3.017 0.842 -7.060 1.00 0.00 N ATOM 277 CA ASN A 71 -3.219 1.659 -8.252 1.00 0.00 C ATOM 278 C ASN A 71 -3.079 3.142 -7.924 1.00 0.00 C ATOM 279 O ASN A 71 -3.239 3.568 -6.780 1.00 0.00 O ATOM 280 CB ASN A 71 -4.598 1.386 -8.855 1.00 0.00 C ATOM 281 CG ASN A 71 -5.675 1.245 -7.796 1.00 0.00 C ATOM 282 OD1 ASN A 71 -6.051 2.219 -7.145 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.175 0.028 -7.619 1.00 0.00 N ATOM 0 H ASN A 71 -3.585 1.117 -6.259 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.453 1.392 -8.980 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -4.862 2.198 -9.532 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.557 0.474 -9.451 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -6.901 -0.128 -6.920 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -5.833 -0.751 -8.182 1.00 0.00 H new ATOM 290 N PRO A 72 -2.774 3.949 -8.951 1.00 0.00 N ATOM 291 CA PRO A 72 -2.608 5.397 -8.798 1.00 0.00 C ATOM 292 C PRO A 72 -3.926 6.105 -8.507 1.00 0.00 C ATOM 293 O PRO A 72 -3.966 7.325 -8.346 1.00 0.00 O ATOM 294 CB PRO A 72 -2.054 5.836 -10.156 1.00 0.00 C ATOM 295 CG PRO A 72 -2.532 4.799 -11.113 1.00 0.00 C ATOM 296 CD PRO A 72 -2.569 3.509 -10.342 1.00 0.00 C ATOM 0 HA PRO A 72 -1.961 5.646 -7.957 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.418 6.826 -10.431 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -0.965 5.889 -10.141 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.519 5.051 -11.500 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -1.864 4.722 -11.971 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.377 2.861 -10.682 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.641 2.947 -10.453 1.00 0.00 H new ATOM 304 N LEU A 73 -5.005 5.332 -8.439 1.00 0.00 N ATOM 305 CA LEU A 73 -6.327 5.885 -8.166 1.00 0.00 C ATOM 306 C LEU A 73 -6.564 6.013 -6.665 1.00 0.00 C ATOM 307 O LEU A 73 -7.081 7.026 -6.192 1.00 0.00 O ATOM 308 CB LEU A 73 -7.409 5.004 -8.792 1.00 0.00 C ATOM 309 CG LEU A 73 -7.594 5.139 -10.304 1.00 0.00 C ATOM 310 CD1 LEU A 73 -8.305 3.918 -10.866 1.00 0.00 C ATOM 311 CD2 LEU A 73 -8.366 6.408 -10.635 1.00 0.00 C ATOM 0 H LEU A 73 -4.990 4.320 -8.569 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.376 6.880 -8.609 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.177 3.963 -8.566 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.359 5.231 -8.308 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.609 5.205 -10.767 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.428 4.032 -11.943 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -7.713 3.026 -10.661 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.284 3.820 -10.398 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -8.488 6.488 -11.715 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -9.347 6.372 -10.160 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -7.817 7.275 -10.267 1.00 0.00 H new ATOM 323 N CYS A 74 -6.181 4.982 -5.921 1.00 0.00 N ATOM 324 CA CYS A 74 -6.350 4.979 -4.472 1.00 0.00 C ATOM 325 C CYS A 74 -5.757 6.241 -3.853 1.00 0.00 C ATOM 326 O CYS A 74 -4.765 6.777 -4.345 1.00 0.00 O ATOM 327 CB CYS A 74 -5.693 3.740 -3.863 1.00 0.00 C ATOM 328 SG CYS A 74 -6.505 2.184 -4.299 1.00 0.00 S ATOM 0 H CYS A 74 -5.751 4.137 -6.297 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.418 4.957 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.653 3.698 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -5.686 3.842 -2.778 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.531 2.056 -5.592 1.00 0.00 H new ATOM 334 N GLN A 75 -6.373 6.709 -2.772 1.00 0.00 N ATOM 335 CA GLN A 75 -5.906 7.909 -2.088 1.00 0.00 C ATOM 336 C GLN A 75 -4.775 7.579 -1.120 1.00 0.00 C ATOM 337 O GLN A 75 -5.015 7.172 0.017 1.00 0.00 O ATOM 338 CB GLN A 75 -7.060 8.573 -1.334 1.00 0.00 C ATOM 339 CG GLN A 75 -8.091 9.218 -2.246 1.00 0.00 C ATOM 340 CD GLN A 75 -9.311 9.710 -1.492 1.00 0.00 C ATOM 341 OE1 GLN A 75 -9.210 10.571 -0.618 1.00 0.00 O ATOM 342 NE2 GLN A 75 -10.474 9.164 -1.827 1.00 0.00 N ATOM 0 H GLN A 75 -7.195 6.276 -2.352 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.526 8.600 -2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.554 7.827 -0.712 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.656 9.331 -0.663 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.632 10.055 -2.772 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.402 8.498 -3.003 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -10.512 8.453 -2.558 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -11.329 9.455 -1.354 1.00 0.00 H new ATOM 351 N VAL A 76 -3.540 7.756 -1.579 1.00 0.00 N ATOM 352 CA VAL A 76 -2.370 7.478 -0.754 1.00 0.00 C ATOM 353 C VAL A 76 -2.058 8.650 0.170 1.00 0.00 C ATOM 354 O VAL A 76 -1.675 9.728 -0.285 1.00 0.00 O ATOM 355 CB VAL A 76 -1.132 7.176 -1.619 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.047 6.778 -0.743 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.445 6.087 -2.634 1.00 0.00 C ATOM 0 H VAL A 76 -3.324 8.091 -2.518 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.607 6.600 -0.154 1.00 0.00 H new ATOM 0 HB VAL A 76 -0.860 8.080 -2.163 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.913 6.568 -1.371 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.284 7.593 -0.059 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.210 5.887 -0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.559 5.886 -3.237 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.743 5.178 -2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.258 6.416 -3.282 1.00 0.00 H new ATOM 367 N ASP A 77 -2.223 8.432 1.470 1.00 0.00 N ATOM 368 CA ASP A 77 -1.958 9.469 2.460 1.00 0.00 C ATOM 369 C ASP A 77 -0.527 9.371 2.979 1.00 0.00 C ATOM 370 O ASP A 77 -0.300 9.204 4.177 1.00 0.00 O ATOM 371 CB ASP A 77 -2.944 9.359 3.623 1.00 0.00 C ATOM 372 CG ASP A 77 -3.222 10.699 4.276 1.00 0.00 C ATOM 373 OD1 ASP A 77 -2.260 11.466 4.487 1.00 0.00 O ATOM 374 OD2 ASP A 77 -4.401 10.980 4.577 1.00 0.00 O ATOM 0 H ASP A 77 -2.539 7.545 1.863 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.085 10.438 1.977 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.880 8.933 3.263 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.546 8.670 4.369 1.00 0.00 H new ATOM 379 N TYR A 78 0.436 9.475 2.069 1.00 0.00 N ATOM 380 CA TYR A 78 1.845 9.395 2.434 1.00 0.00 C ATOM 381 C TYR A 78 2.088 10.017 3.806 1.00 0.00 C ATOM 382 O TYR A 78 2.869 9.499 4.605 1.00 0.00 O ATOM 383 CB TYR A 78 2.706 10.097 1.383 1.00 0.00 C ATOM 384 CG TYR A 78 2.772 9.361 0.064 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.375 8.113 -0.029 1.00 0.00 C ATOM 386 CD2 TYR A 78 2.231 9.914 -1.090 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.438 7.437 -1.232 1.00 0.00 C ATOM 388 CE2 TYR A 78 2.288 9.245 -2.298 1.00 0.00 C ATOM 389 CZ TYR A 78 2.893 8.008 -2.364 1.00 0.00 C ATOM 390 OH TYR A 78 2.952 7.337 -3.564 1.00 0.00 O ATOM 0 H TYR A 78 0.266 9.615 1.073 1.00 0.00 H new ATOM 0 HA TYR A 78 2.124 8.342 2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.311 11.098 1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 78 3.716 10.216 1.774 1.00 0.00 H new ATOM 0 HD1 TYR A 78 3.802 7.663 0.855 1.00 0.00 H new ATOM 0 HD2 TYR A 78 1.758 10.884 -1.042 1.00 0.00 H new ATOM 0 HE1 TYR A 78 3.911 6.468 -1.286 1.00 0.00 H new ATOM 0 HE2 TYR A 78 1.861 9.689 -3.185 1.00 0.00 H new ATOM 0 HH TYR A 78 2.522 7.875 -4.261 1.00 0.00 H new ATOM 400 N ARG A 79 1.414 11.131 4.071 1.00 0.00 N ATOM 401 CA ARG A 79 1.557 11.825 5.345 1.00 0.00 C ATOM 402 C ARG A 79 1.280 10.881 6.512 1.00 0.00 C ATOM 403 O ARG A 79 2.137 10.669 7.368 1.00 0.00 O ATOM 404 CB ARG A 79 0.607 13.023 5.407 1.00 0.00 C ATOM 405 CG ARG A 79 1.194 14.296 4.821 1.00 0.00 C ATOM 406 CD ARG A 79 0.109 15.207 4.269 1.00 0.00 C ATOM 407 NE ARG A 79 0.663 16.295 3.467 1.00 0.00 N ATOM 408 CZ ARG A 79 -0.023 16.940 2.530 1.00 0.00 C ATOM 409 NH1 ARG A 79 -1.282 16.609 2.279 1.00 0.00 N ATOM 410 NH2 ARG A 79 0.551 17.919 1.842 1.00 0.00 N ATOM 0 H ARG A 79 0.764 11.572 3.421 1.00 0.00 H new ATOM 0 HA ARG A 79 2.584 12.181 5.424 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -0.311 12.776 4.873 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.332 13.204 6.446 1.00 0.00 H new ATOM 0 HG2 ARG A 79 1.759 14.825 5.589 1.00 0.00 H new ATOM 0 HG3 ARG A 79 1.896 14.042 4.027 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -0.580 14.622 3.660 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -0.469 15.623 5.094 1.00 0.00 H new ATOM 0 HE ARG A 79 1.629 16.575 3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -1.726 15.857 2.806 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -1.806 17.106 1.559 1.00 0.00 H new ATOM 0 HH21 ARG A 79 1.519 18.176 2.033 1.00 0.00 H new ATOM 0 HH22 ARG A 79 0.024 18.414 1.123 1.00 0.00 H new ATOM 424 N ALA A 80 0.075 10.320 6.539 1.00 0.00 N ATOM 425 CA ALA A 80 -0.314 9.398 7.599 1.00 0.00 C ATOM 426 C ALA A 80 0.076 7.966 7.252 1.00 0.00 C ATOM 427 O ALA A 80 -0.539 7.011 7.728 1.00 0.00 O ATOM 428 CB ALA A 80 -1.811 9.492 7.855 1.00 0.00 C ATOM 0 H ALA A 80 -0.648 10.488 5.839 1.00 0.00 H new ATOM 0 HA ALA A 80 0.218 9.681 8.507 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -2.089 8.798 8.649 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.066 10.508 8.156 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -2.353 9.237 6.944 1.00 0.00 H new ATOM 434 N LYS A 81 1.102 7.822 6.420 1.00 0.00 N ATOM 435 CA LYS A 81 1.576 6.506 6.009 1.00 0.00 C ATOM 436 C LYS A 81 0.416 5.523 5.889 1.00 0.00 C ATOM 437 O LYS A 81 0.515 4.373 6.320 1.00 0.00 O ATOM 438 CB LYS A 81 2.605 5.976 7.010 1.00 0.00 C ATOM 439 CG LYS A 81 3.973 6.621 6.874 1.00 0.00 C ATOM 440 CD LYS A 81 5.028 5.865 7.665 1.00 0.00 C ATOM 441 CE LYS A 81 4.856 6.072 9.162 1.00 0.00 C ATOM 442 NZ LYS A 81 3.953 5.052 9.764 1.00 0.00 N ATOM 0 H LYS A 81 1.622 8.602 6.017 1.00 0.00 H new ATOM 0 HA LYS A 81 2.047 6.607 5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.234 6.141 8.022 1.00 0.00 H new ATOM 0 HB3 LYS A 81 2.706 4.899 6.879 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.258 6.652 5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 81 3.926 7.653 7.222 1.00 0.00 H new ATOM 0 HD2 LYS A 81 4.965 4.802 7.434 1.00 0.00 H new ATOM 0 HD3 LYS A 81 6.020 6.199 7.362 1.00 0.00 H new ATOM 0 HE2 LYS A 81 5.830 6.027 9.649 1.00 0.00 H new ATOM 0 HE3 LYS A 81 4.453 7.068 9.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 3.180 5.529 10.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 3.556 4.453 9.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 4.491 4.462 10.430 1.00 0.00 H new ATOM 456 N LEU A 82 -0.683 5.981 5.300 1.00 0.00 N ATOM 457 CA LEU A 82 -1.863 5.141 5.121 1.00 0.00 C ATOM 458 C LEU A 82 -2.514 5.398 3.766 1.00 0.00 C ATOM 459 O LEU A 82 -2.820 6.539 3.420 1.00 0.00 O ATOM 460 CB LEU A 82 -2.871 5.399 6.242 1.00 0.00 C ATOM 461 CG LEU A 82 -2.634 4.636 7.546 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.200 5.410 8.727 1.00 0.00 C ATOM 463 CD2 LEU A 82 -3.252 3.248 7.472 1.00 0.00 C ATOM 0 H LEU A 82 -0.782 6.929 4.938 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.546 4.099 5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.872 6.466 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.866 5.149 5.874 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.559 4.526 7.690 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.022 4.852 9.646 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -2.712 6.382 8.792 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.272 5.551 8.590 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -3.073 2.720 8.409 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -4.325 3.336 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.801 2.692 6.650 1.00 0.00 H new ATOM 475 N TRP A 83 -2.725 4.330 3.005 1.00 0.00 N ATOM 476 CA TRP A 83 -3.343 4.441 1.689 1.00 0.00 C ATOM 477 C TRP A 83 -4.777 3.924 1.715 1.00 0.00 C ATOM 478 O TRP A 83 -5.028 2.782 2.101 1.00 0.00 O ATOM 479 CB TRP A 83 -2.527 3.665 0.653 1.00 0.00 C ATOM 480 CG TRP A 83 -2.536 2.183 0.879 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.653 1.464 1.634 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.471 1.240 0.345 1.00 0.00 C ATOM 483 NE1 TRP A 83 -1.983 0.131 1.600 1.00 0.00 N ATOM 484 CE2 TRP A 83 -3.095 -0.033 0.818 1.00 0.00 C ATOM 485 CE3 TRP A 83 -4.591 1.347 -0.484 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.799 -1.187 0.486 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -5.288 0.200 -0.812 1.00 0.00 C ATOM 488 CH2 TRP A 83 -4.891 -1.053 -0.328 1.00 0.00 C ATOM 0 H TRP A 83 -2.478 3.378 3.276 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.362 5.495 1.412 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.921 3.876 -0.341 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.497 4.022 0.671 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -0.819 1.882 2.177 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.481 -0.616 2.080 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.906 2.309 -0.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.494 -2.154 0.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -6.154 0.271 -1.453 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -5.458 -1.930 -0.603 1.00 0.00 H new ATOM 499 N ALA A 84 -5.715 4.771 1.303 1.00 0.00 N ATOM 500 CA ALA A 84 -7.124 4.398 1.278 1.00 0.00 C ATOM 501 C ALA A 84 -7.494 3.742 -0.048 1.00 0.00 C ATOM 502 O ALA A 84 -7.198 4.272 -1.119 1.00 0.00 O ATOM 503 CB ALA A 84 -7.997 5.618 1.528 1.00 0.00 C ATOM 0 H ALA A 84 -5.524 5.720 0.982 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.297 3.673 2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.047 5.325 1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.759 6.042 2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -7.812 6.362 0.754 1.00 0.00 H new ATOM 509 N CYS A 85 -8.143 2.585 0.031 1.00 0.00 N ATOM 510 CA CYS A 85 -8.553 1.855 -1.162 1.00 0.00 C ATOM 511 C CYS A 85 -9.628 2.623 -1.927 1.00 0.00 C ATOM 512 O CYS A 85 -10.399 3.381 -1.341 1.00 0.00 O ATOM 513 CB CYS A 85 -9.075 0.467 -0.783 1.00 0.00 C ATOM 514 SG CYS A 85 -8.881 -0.784 -2.092 1.00 0.00 S ATOM 0 H CYS A 85 -8.396 2.133 0.910 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.681 1.744 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.553 0.126 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.131 0.546 -0.525 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.464 -1.887 -1.728 1.00 0.00 H new ATOM 519 N ASN A 86 -9.672 2.419 -3.239 1.00 0.00 N ATOM 520 CA ASN A 86 -10.651 3.092 -4.085 1.00 0.00 C ATOM 521 C ASN A 86 -11.910 2.244 -4.240 1.00 0.00 C ATOM 522 O ASN A 86 -12.939 2.723 -4.715 1.00 0.00 O ATOM 523 CB ASN A 86 -10.050 3.389 -5.460 1.00 0.00 C ATOM 524 CG ASN A 86 -9.970 2.153 -6.336 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.260 1.199 -6.018 1.00 0.00 O ATOM 526 ND2 ASN A 86 -10.700 2.166 -7.445 1.00 0.00 N ATOM 0 H ASN A 86 -9.041 1.793 -3.740 1.00 0.00 H new ATOM 0 HA ASN A 86 -10.924 4.032 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -10.652 4.147 -5.961 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.051 3.807 -5.334 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -10.687 1.363 -8.074 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -11.274 2.979 -7.668 1.00 0.00 H new ATOM 533 N PHE A 87 -11.819 0.981 -3.837 1.00 0.00 N ATOM 534 CA PHE A 87 -12.950 0.065 -3.931 1.00 0.00 C ATOM 535 C PHE A 87 -13.581 -0.163 -2.560 1.00 0.00 C ATOM 536 O PHE A 87 -14.653 0.363 -2.262 1.00 0.00 O ATOM 537 CB PHE A 87 -12.504 -1.271 -4.528 1.00 0.00 C ATOM 538 CG PHE A 87 -11.889 -1.142 -5.893 1.00 0.00 C ATOM 539 CD1 PHE A 87 -12.672 -0.829 -6.993 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.529 -1.332 -6.076 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.109 -0.710 -8.249 1.00 0.00 C ATOM 542 CE2 PHE A 87 -9.961 -1.215 -7.330 1.00 0.00 C ATOM 543 CZ PHE A 87 -10.752 -0.902 -8.418 1.00 0.00 C ATOM 0 H PHE A 87 -10.974 0.568 -3.442 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.697 0.516 -4.585 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.784 -1.738 -3.856 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.364 -1.939 -4.587 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -13.734 -0.676 -6.867 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -9.905 -1.574 -5.228 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -12.730 -0.467 -9.098 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -8.900 -1.368 -7.459 1.00 0.00 H new ATOM 0 HZ PHE A 87 -10.310 -0.808 -9.399 1.00 0.00 H new ATOM 553 N CYS A 88 -12.908 -0.952 -1.730 1.00 0.00 N ATOM 554 CA CYS A 88 -13.400 -1.253 -0.391 1.00 0.00 C ATOM 555 C CYS A 88 -13.357 -0.012 0.496 1.00 0.00 C ATOM 556 O CYS A 88 -14.054 0.066 1.508 1.00 0.00 O ATOM 557 CB CYS A 88 -12.573 -2.374 0.240 1.00 0.00 C ATOM 558 SG CYS A 88 -10.903 -1.863 0.760 1.00 0.00 S ATOM 0 H CYS A 88 -12.019 -1.395 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.436 -1.581 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -13.109 -2.763 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.485 -3.193 -0.474 1.00 0.00 H new ATOM 0 HG CYS A 88 -10.039 -2.762 0.391 1.00 0.00 H new ATOM 563 N TYR A 89 -12.534 0.956 0.108 1.00 0.00 N ATOM 564 CA TYR A 89 -12.397 2.193 0.869 1.00 0.00 C ATOM 565 C TYR A 89 -11.886 1.912 2.279 1.00 0.00 C ATOM 566 O TYR A 89 -12.454 2.387 3.262 1.00 0.00 O ATOM 567 CB TYR A 89 -13.738 2.925 0.937 1.00 0.00 C ATOM 568 CG TYR A 89 -14.019 3.787 -0.273 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.194 4.859 -0.594 1.00 0.00 C ATOM 570 CD2 TYR A 89 -15.109 3.532 -1.095 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.447 5.649 -1.698 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.369 4.316 -2.202 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.535 5.374 -2.499 1.00 0.00 C ATOM 574 OH TYR A 89 -14.791 6.159 -3.600 1.00 0.00 O ATOM 0 H TYR A 89 -11.952 0.908 -0.728 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.671 2.825 0.358 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.538 2.192 1.044 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -13.757 3.550 1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.341 5.078 0.031 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.765 2.706 -0.864 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.796 6.478 -1.933 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -16.220 4.102 -2.831 1.00 0.00 H new ATOM 0 HH TYR A 89 -15.593 5.830 -4.057 1.00 0.00 H new ATOM 584 N GLN A 90 -10.811 1.137 2.368 1.00 0.00 N ATOM 585 CA GLN A 90 -10.223 0.792 3.657 1.00 0.00 C ATOM 586 C GLN A 90 -8.778 1.272 3.742 1.00 0.00 C ATOM 587 O GLN A 90 -8.000 1.101 2.803 1.00 0.00 O ATOM 588 CB GLN A 90 -10.284 -0.720 3.881 1.00 0.00 C ATOM 589 CG GLN A 90 -9.575 -1.177 5.146 1.00 0.00 C ATOM 590 CD GLN A 90 -10.212 -0.622 6.405 1.00 0.00 C ATOM 591 OE1 GLN A 90 -9.540 -0.015 7.239 1.00 0.00 O ATOM 592 NE2 GLN A 90 -11.516 -0.827 6.549 1.00 0.00 N ATOM 0 H GLN A 90 -10.329 0.736 1.563 1.00 0.00 H new ATOM 0 HA GLN A 90 -10.799 1.291 4.436 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.328 -1.030 3.927 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.839 -1.224 3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.583 -2.266 5.189 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.531 -0.867 5.105 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -12.034 -1.335 5.833 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -11.999 -0.476 7.376 1.00 0.00 H new ATOM 601 N ARG A 91 -8.425 1.874 4.873 1.00 0.00 N ATOM 602 CA ARG A 91 -7.074 2.380 5.080 1.00 0.00 C ATOM 603 C ARG A 91 -6.149 1.273 5.578 1.00 0.00 C ATOM 604 O ARG A 91 -6.344 0.729 6.663 1.00 0.00 O ATOM 605 CB ARG A 91 -7.088 3.536 6.082 1.00 0.00 C ATOM 606 CG ARG A 91 -7.764 4.791 5.554 1.00 0.00 C ATOM 607 CD ARG A 91 -7.893 5.852 6.637 1.00 0.00 C ATOM 608 NE ARG A 91 -6.614 6.493 6.930 1.00 0.00 N ATOM 609 CZ ARG A 91 -6.099 7.474 6.197 1.00 0.00 C ATOM 610 NH1 ARG A 91 -6.751 7.925 5.134 1.00 0.00 N ATOM 611 NH2 ARG A 91 -4.930 8.008 6.528 1.00 0.00 N ATOM 0 H ARG A 91 -9.056 2.023 5.660 1.00 0.00 H new ATOM 0 HA ARG A 91 -6.698 2.741 4.123 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -7.598 3.213 6.989 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.062 3.776 6.361 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -7.190 5.191 4.718 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -8.753 4.539 5.170 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -8.613 6.607 6.321 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.287 5.397 7.546 1.00 0.00 H new ATOM 0 HE ARG A 91 -6.087 6.170 7.742 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -7.651 7.519 4.877 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -6.353 8.678 4.573 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -4.426 7.665 7.346 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -4.536 8.761 5.964 1.00 0.00 H new ATOM 625 N ASN A 92 -5.141 0.946 4.775 1.00 0.00 N ATOM 626 CA ASN A 92 -4.186 -0.096 5.133 1.00 0.00 C ATOM 627 C ASN A 92 -2.800 0.495 5.375 1.00 0.00 C ATOM 628 O ASN A 92 -2.303 1.282 4.570 1.00 0.00 O ATOM 629 CB ASN A 92 -4.117 -1.154 4.030 1.00 0.00 C ATOM 630 CG ASN A 92 -5.484 -1.496 3.470 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.146 -2.420 3.941 1.00 0.00 O ATOM 632 ND2 ASN A 92 -5.912 -0.750 2.459 1.00 0.00 N ATOM 0 H ASN A 92 -4.965 1.388 3.873 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.527 -0.565 6.056 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.477 -0.794 3.224 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.653 -2.058 4.426 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -6.824 -0.933 2.041 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.329 0.006 2.101 1.00 0.00 H new ATOM 639 N GLN A 93 -2.184 0.109 6.487 1.00 0.00 N ATOM 640 CA GLN A 93 -0.856 0.601 6.834 1.00 0.00 C ATOM 641 C GLN A 93 0.183 0.123 5.825 1.00 0.00 C ATOM 642 O GLN A 93 0.045 -0.951 5.238 1.00 0.00 O ATOM 643 CB GLN A 93 -0.469 0.139 8.240 1.00 0.00 C ATOM 644 CG GLN A 93 0.457 1.103 8.964 1.00 0.00 C ATOM 645 CD GLN A 93 -0.296 2.142 9.769 1.00 0.00 C ATOM 646 OE1 GLN A 93 -0.422 3.295 9.354 1.00 0.00 O ATOM 647 NE2 GLN A 93 -0.803 1.740 10.929 1.00 0.00 N ATOM 0 H GLN A 93 -2.583 -0.543 7.163 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.883 1.690 6.812 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -1.375 0.005 8.831 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.015 -0.835 8.173 1.00 0.00 H new ATOM 0 HG2 GLN A 93 1.114 0.541 9.628 1.00 0.00 H new ATOM 0 HG3 GLN A 93 1.094 1.605 8.236 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -0.675 0.775 11.235 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -1.320 2.396 11.514 1.00 0.00 H new ATOM 656 N PHE A 94 1.222 0.927 5.626 1.00 0.00 N ATOM 657 CA PHE A 94 2.283 0.586 4.686 1.00 0.00 C ATOM 658 C PHE A 94 3.101 -0.598 5.195 1.00 0.00 C ATOM 659 O PHE A 94 3.317 -0.766 6.395 1.00 0.00 O ATOM 660 CB PHE A 94 3.198 1.792 4.459 1.00 0.00 C ATOM 661 CG PHE A 94 2.661 2.770 3.454 1.00 0.00 C ATOM 662 CD1 PHE A 94 2.555 2.423 2.117 1.00 0.00 C ATOM 663 CD2 PHE A 94 2.263 4.038 3.846 1.00 0.00 C ATOM 664 CE1 PHE A 94 2.061 3.321 1.190 1.00 0.00 C ATOM 665 CE2 PHE A 94 1.767 4.940 2.924 1.00 0.00 C ATOM 666 CZ PHE A 94 1.667 4.582 1.594 1.00 0.00 C ATOM 0 H PHE A 94 1.352 1.819 6.103 1.00 0.00 H new ATOM 0 HA PHE A 94 1.820 0.305 3.740 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.351 2.306 5.408 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.174 1.440 4.126 1.00 0.00 H new ATOM 0 HD1 PHE A 94 2.862 1.439 1.795 1.00 0.00 H new ATOM 0 HD2 PHE A 94 2.341 4.325 4.884 1.00 0.00 H new ATOM 0 HE1 PHE A 94 1.983 3.037 0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 94 1.458 5.924 3.243 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.282 5.286 0.871 1.00 0.00 H new ATOM 676 N PRO A 95 3.566 -1.440 4.260 1.00 0.00 N ATOM 677 CA PRO A 95 4.367 -2.623 4.589 1.00 0.00 C ATOM 678 C PRO A 95 5.759 -2.259 5.094 1.00 0.00 C ATOM 679 O PRO A 95 6.220 -1.126 4.954 1.00 0.00 O ATOM 680 CB PRO A 95 4.460 -3.369 3.256 1.00 0.00 C ATOM 681 CG PRO A 95 4.287 -2.315 2.218 1.00 0.00 C ATOM 682 CD PRO A 95 3.347 -1.301 2.811 1.00 0.00 C ATOM 0 HA PRO A 95 3.918 -3.209 5.391 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.420 -3.874 3.151 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.688 -4.134 3.176 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.243 -1.858 1.962 1.00 0.00 H new ATOM 0 HG3 PRO A 95 3.879 -2.735 1.299 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.574 -0.292 2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.311 -1.506 2.540 1.00 0.00 H new ATOM 690 N PRO A 96 6.446 -3.241 5.696 1.00 0.00 N ATOM 691 CA PRO A 96 7.796 -3.048 6.233 1.00 0.00 C ATOM 692 C PRO A 96 8.836 -2.860 5.134 1.00 0.00 C ATOM 693 O PRO A 96 9.705 -1.993 5.230 1.00 0.00 O ATOM 694 CB PRO A 96 8.061 -4.344 7.003 1.00 0.00 C ATOM 695 CG PRO A 96 7.186 -5.358 6.350 1.00 0.00 C ATOM 696 CD PRO A 96 5.959 -4.616 5.897 1.00 0.00 C ATOM 0 HA PRO A 96 7.865 -2.150 6.847 1.00 0.00 H new ATOM 0 HB2 PRO A 96 9.111 -4.631 6.945 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.818 -4.233 8.060 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.693 -5.826 5.506 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.925 -6.155 7.046 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.552 -5.036 4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 96 5.166 -4.656 6.644 1.00 0.00 H new ATOM 704 N SER A 97 8.742 -3.677 4.090 1.00 0.00 N ATOM 705 CA SER A 97 9.677 -3.603 2.973 1.00 0.00 C ATOM 706 C SER A 97 9.168 -2.644 1.901 1.00 0.00 C ATOM 707 O SER A 97 9.259 -2.926 0.706 1.00 0.00 O ATOM 708 CB SER A 97 9.895 -4.991 2.370 1.00 0.00 C ATOM 709 OG SER A 97 10.281 -5.925 3.364 1.00 0.00 O ATOM 0 H SER A 97 8.027 -4.398 3.994 1.00 0.00 H new ATOM 0 HA SER A 97 10.627 -3.226 3.351 1.00 0.00 H new ATOM 0 HB2 SER A 97 8.979 -5.328 1.886 1.00 0.00 H new ATOM 0 HB3 SER A 97 10.663 -4.939 1.598 1.00 0.00 H new ATOM 0 HG SER A 97 10.412 -6.805 2.953 1.00 0.00 H new