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= 0.465 K(o=1.1,f=-7.1!) USER MOD Set 1.2: A 74 CYS SG : rot 39:sc= 0.519 USER MOD Set 1.3: A 86 ASN : amide:sc= 0.0726 K(o=1.1,f=0.19!) USER MOD Set 2.1: A 61 CYS SG : rot 125:sc= 0.43 USER MOD Set 2.2: A 66 CYS SG : rot 70:sc= -0.921 USER MOD Set 2.3: A 85 CYS SG : rot -165:sc= -0.587 USER MOD Set 2.4: A 88 CYS SG : rot -141:sc= -2.01 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 160:sc= -0.746 USER MOD Single : A 75 GLN : amide:sc=-0.00698 K(o=-0.007,f=-0.85) 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= -0.165 X(o=-0.16,f=-0.56) USER MOD Single : A 92 ASN : amide:sc= -0.725 K(o=-0.73,f=-0.11) USER MOD Single : A 93 GLN : amide:sc= -0.0302 K(o=-0.03,f=-1.4) USER MOD Single : A 97 SER OG : rot -59:sc= 0.591 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 3.719 -2.359 -6.070 1.00 0.00 N ATOM 96 CA VAL A 59 3.404 -2.206 -4.655 1.00 0.00 C ATOM 97 C VAL A 59 1.898 -2.250 -4.420 1.00 0.00 C ATOM 98 O VAL A 59 1.213 -1.232 -4.522 1.00 0.00 O ATOM 99 CB VAL A 59 3.962 -0.884 -4.096 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.583 -0.721 -2.632 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.471 -0.825 -4.274 1.00 0.00 C ATOM 0 HA VAL A 59 3.875 -3.039 -4.133 1.00 0.00 H new ATOM 0 HB VAL A 59 3.521 -0.059 -4.655 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.986 0.219 -2.254 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.497 -0.715 -2.536 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.994 -1.550 -2.055 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.848 0.116 -3.873 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.933 -1.657 -3.742 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.715 -0.892 -5.334 1.00 0.00 H new ATOM 111 N LEU A 60 1.389 -3.435 -4.103 1.00 0.00 N ATOM 112 CA LEU A 60 -0.037 -3.613 -3.852 1.00 0.00 C ATOM 113 C LEU A 60 -0.436 -2.992 -2.517 1.00 0.00 C ATOM 114 O LEU A 60 0.332 -3.013 -1.556 1.00 0.00 O ATOM 115 CB LEU A 60 -0.395 -5.100 -3.863 1.00 0.00 C ATOM 116 CG LEU A 60 -0.775 -5.689 -5.221 1.00 0.00 C ATOM 117 CD1 LEU A 60 -2.163 -5.225 -5.635 1.00 0.00 C ATOM 118 CD2 LEU A 60 0.253 -5.307 -6.275 1.00 0.00 C ATOM 0 H LEU A 60 1.942 -4.287 -4.014 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.587 -3.107 -4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.454 -5.660 -3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.226 -5.258 -3.176 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.789 -6.775 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.416 -5.655 -6.604 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.892 -5.550 -4.893 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.177 -4.137 -5.705 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.034 -5.735 -7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.300 -4.221 -6.361 1.00 0.00 H new ATOM 0 HD23 LEU A 60 1.231 -5.690 -5.985 1.00 0.00 H new ATOM 130 N CYS A 61 -1.644 -2.440 -2.465 1.00 0.00 N ATOM 131 CA CYS A 61 -2.147 -1.814 -1.249 1.00 0.00 C ATOM 132 C CYS A 61 -2.278 -2.837 -0.124 1.00 0.00 C ATOM 133 O CYS A 61 -2.522 -4.018 -0.371 1.00 0.00 O ATOM 134 CB CYS A 61 -3.502 -1.154 -1.513 1.00 0.00 C ATOM 135 SG CYS A 61 -4.181 -0.251 -0.084 1.00 0.00 S ATOM 0 H CYS A 61 -2.293 -2.414 -3.252 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.432 -1.051 -0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.401 -0.464 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.215 -1.921 -1.816 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.449 0.973 -0.431 1.00 0.00 H new ATOM 140 N SER A 62 -2.114 -2.375 1.111 1.00 0.00 N ATOM 141 CA SER A 62 -2.210 -3.250 2.274 1.00 0.00 C ATOM 142 C SER A 62 -3.536 -4.005 2.277 1.00 0.00 C ATOM 143 O SER A 62 -3.563 -5.233 2.358 1.00 0.00 O ATOM 144 CB SER A 62 -2.069 -2.438 3.562 1.00 0.00 C ATOM 145 OG SER A 62 -2.136 -3.276 4.703 1.00 0.00 O ATOM 0 H SER A 62 -1.914 -1.400 1.333 1.00 0.00 H new ATOM 0 HA SER A 62 -1.399 -3.976 2.220 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.120 -1.902 3.556 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.858 -1.688 3.611 1.00 0.00 H new ATOM 0 HG SER A 62 -2.042 -2.733 5.514 1.00 0.00 H new ATOM 151 N ARG A 63 -4.633 -3.261 2.190 1.00 0.00 N ATOM 152 CA ARG A 63 -5.963 -3.858 2.184 1.00 0.00 C ATOM 153 C ARG A 63 -6.098 -4.875 1.054 1.00 0.00 C ATOM 154 O ARG A 63 -5.998 -4.528 -0.123 1.00 0.00 O ATOM 155 CB ARG A 63 -7.032 -2.774 2.039 1.00 0.00 C ATOM 156 CG ARG A 63 -8.370 -3.151 2.655 1.00 0.00 C ATOM 157 CD ARG A 63 -9.413 -2.069 2.426 1.00 0.00 C ATOM 158 NE ARG A 63 -9.424 -1.082 3.502 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.480 -0.335 3.804 1.00 0.00 C ATOM 160 NH1 ARG A 63 -11.605 -0.463 3.115 1.00 0.00 N ATOM 161 NH2 ARG A 63 -10.412 0.542 4.798 1.00 0.00 N ATOM 0 H ARG A 63 -4.627 -2.243 2.123 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.106 -4.374 3.133 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.673 -1.857 2.505 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.177 -2.558 0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.718 -4.090 2.225 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.245 -3.317 3.725 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -9.214 -1.569 1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -10.399 -2.527 2.345 1.00 0.00 H new ATOM 0 HE ARG A 63 -8.574 -0.959 4.052 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -11.661 -1.136 2.351 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -12.415 0.112 3.349 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -9.548 0.643 5.331 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -11.224 1.115 5.029 1.00 0.00 H new ATOM 175 N THR A 64 -6.324 -6.133 1.420 1.00 0.00 N ATOM 176 CA THR A 64 -6.470 -7.200 0.439 1.00 0.00 C ATOM 177 C THR A 64 -7.653 -6.938 -0.486 1.00 0.00 C ATOM 178 O THR A 64 -7.679 -7.403 -1.626 1.00 0.00 O ATOM 179 CB THR A 64 -6.660 -8.568 1.120 1.00 0.00 C ATOM 180 OG1 THR A 64 -6.833 -9.589 0.131 1.00 0.00 O ATOM 181 CG2 THR A 64 -7.863 -8.547 2.051 1.00 0.00 C ATOM 0 H THR A 64 -6.410 -6.437 2.390 1.00 0.00 H new ATOM 0 HA THR A 64 -5.551 -7.218 -0.146 1.00 0.00 H new ATOM 0 HB THR A 64 -5.768 -8.782 1.709 1.00 0.00 H new ATOM 0 HG1 THR A 64 -6.952 -10.456 0.573 1.00 0.00 H new ATOM 0 HG21 THR A 64 -7.977 -9.524 2.520 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.714 -7.790 2.821 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.761 -8.312 1.480 1.00 0.00 H new ATOM 189 N THR A 65 -8.632 -6.188 0.010 1.00 0.00 N ATOM 190 CA THR A 65 -9.818 -5.864 -0.772 1.00 0.00 C ATOM 191 C THR A 65 -9.546 -4.713 -1.733 1.00 0.00 C ATOM 192 O THR A 65 -10.044 -4.699 -2.859 1.00 0.00 O ATOM 193 CB THR A 65 -11.005 -5.490 0.136 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.709 -4.289 0.859 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.313 -6.613 1.114 1.00 0.00 C ATOM 0 H THR A 65 -8.627 -5.793 0.951 1.00 0.00 H new ATOM 0 HA THR A 65 -10.074 -6.757 -1.342 1.00 0.00 H new ATOM 0 HB THR A 65 -11.879 -5.329 -0.494 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.543 -3.883 1.174 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.155 -6.326 1.744 1.00 0.00 H new ATOM 0 HG22 THR A 65 -11.566 -7.518 0.561 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.440 -6.801 1.738 1.00 0.00 H new ATOM 203 N CYS A 66 -8.751 -3.748 -1.282 1.00 0.00 N ATOM 204 CA CYS A 66 -8.411 -2.591 -2.103 1.00 0.00 C ATOM 205 C CYS A 66 -7.618 -3.013 -3.336 1.00 0.00 C ATOM 206 O CYS A 66 -8.124 -2.970 -4.457 1.00 0.00 O ATOM 207 CB CYS A 66 -7.605 -1.580 -1.285 1.00 0.00 C ATOM 208 SG CYS A 66 -7.391 0.034 -2.103 1.00 0.00 S ATOM 0 H CYS A 66 -8.330 -3.744 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.339 -2.124 -2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.100 -1.427 -0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.622 -2.001 -1.073 1.00 0.00 H new ATOM 0 HG CYS A 66 -8.531 0.657 -2.138 1.00 0.00 H new ATOM 213 N ARG A 67 -6.371 -3.421 -3.119 1.00 0.00 N ATOM 214 CA ARG A 67 -5.507 -3.850 -4.212 1.00 0.00 C ATOM 215 C ARG A 67 -5.201 -2.687 -5.152 1.00 0.00 C ATOM 216 O ARG A 67 -5.346 -2.804 -6.368 1.00 0.00 O ATOM 217 CB ARG A 67 -6.164 -4.990 -4.993 1.00 0.00 C ATOM 218 CG ARG A 67 -6.559 -6.173 -4.125 1.00 0.00 C ATOM 219 CD ARG A 67 -5.352 -7.022 -3.756 1.00 0.00 C ATOM 220 NE ARG A 67 -4.617 -6.466 -2.624 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.704 -7.143 -1.936 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.416 -8.395 -2.264 1.00 0.00 N ATOM 223 NH2 ARG A 67 -3.077 -6.568 -0.918 1.00 0.00 N ATOM 0 H ARG A 67 -5.937 -3.463 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.570 -4.205 -3.783 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.051 -4.609 -5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -5.477 -5.332 -5.768 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.043 -5.814 -3.217 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.288 -6.786 -4.654 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.680 -8.033 -3.514 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.687 -7.100 -4.616 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.815 -5.505 -2.346 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.896 -8.841 -3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.715 -8.913 -1.734 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.296 -5.605 -0.663 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.376 -7.089 -0.391 1.00 0.00 H new ATOM 237 N ALA A 68 -4.777 -1.565 -4.578 1.00 0.00 N ATOM 238 CA ALA A 68 -4.449 -0.382 -5.364 1.00 0.00 C ATOM 239 C ALA A 68 -2.945 -0.272 -5.587 1.00 0.00 C ATOM 240 O ALA A 68 -2.186 -0.007 -4.655 1.00 0.00 O ATOM 241 CB ALA A 68 -4.976 0.869 -4.677 1.00 0.00 C ATOM 0 H ALA A 68 -4.653 -1.451 -3.572 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.928 -0.478 -6.338 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.724 1.745 -5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.059 0.799 -4.574 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.523 0.960 -3.690 1.00 0.00 H new ATOM 247 N VAL A 69 -2.519 -0.477 -6.830 1.00 0.00 N ATOM 248 CA VAL A 69 -1.105 -0.399 -7.176 1.00 0.00 C ATOM 249 C VAL A 69 -0.597 1.036 -7.096 1.00 0.00 C ATOM 250 O VAL A 69 -1.328 1.982 -7.392 1.00 0.00 O ATOM 251 CB VAL A 69 -0.843 -0.946 -8.592 1.00 0.00 C ATOM 252 CG1 VAL A 69 -1.595 -0.126 -9.629 1.00 0.00 C ATOM 253 CG2 VAL A 69 0.648 -0.960 -8.890 1.00 0.00 C ATOM 0 H VAL A 69 -3.133 -0.698 -7.614 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.568 -1.012 -6.452 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.209 -1.972 -8.640 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -1.398 -0.527 -10.623 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -2.665 -0.173 -9.424 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -1.262 0.911 -9.584 1.00 0.00 H new ATOM 0 HG21 VAL A 69 0.815 -1.349 -9.894 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.042 0.054 -8.824 1.00 0.00 H new ATOM 0 HG23 VAL A 69 1.158 -1.595 -8.165 1.00 0.00 H new ATOM 263 N LEU A 70 0.660 1.191 -6.694 1.00 0.00 N ATOM 264 CA LEU A 70 1.267 2.512 -6.575 1.00 0.00 C ATOM 265 C LEU A 70 1.036 3.333 -7.840 1.00 0.00 C ATOM 266 O LEU A 70 1.430 2.931 -8.934 1.00 0.00 O ATOM 267 CB LEU A 70 2.767 2.383 -6.304 1.00 0.00 C ATOM 268 CG LEU A 70 3.473 3.649 -5.819 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.995 4.026 -4.425 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.983 3.457 -5.833 1.00 0.00 C ATOM 0 H LEU A 70 1.278 0.419 -6.445 1.00 0.00 H new ATOM 0 HA LEU A 70 0.796 3.027 -5.738 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.915 1.601 -5.560 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.254 2.048 -7.220 1.00 0.00 H new ATOM 0 HG LEU A 70 3.224 4.464 -6.499 1.00 0.00 H new ATOM 0 HD11 LEU A 70 3.508 4.930 -4.096 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.920 4.206 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.213 3.213 -3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 70 5.469 4.368 -5.485 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.251 2.629 -5.176 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.312 3.236 -6.848 1.00 0.00 H new ATOM 282 N ASN A 71 0.397 4.488 -7.681 1.00 0.00 N ATOM 283 CA ASN A 71 0.115 5.367 -8.810 1.00 0.00 C ATOM 284 C ASN A 71 0.554 6.797 -8.508 1.00 0.00 C ATOM 285 O ASN A 71 0.674 7.205 -7.353 1.00 0.00 O ATOM 286 CB ASN A 71 -1.377 5.340 -9.144 1.00 0.00 C ATOM 287 CG ASN A 71 -2.249 5.379 -7.904 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.429 6.432 -7.292 1.00 0.00 O ATOM 289 ND2 ASN A 71 -2.795 4.229 -7.527 1.00 0.00 N ATOM 0 H ASN A 71 0.065 4.837 -6.782 1.00 0.00 H new ATOM 0 HA ASN A 71 0.679 5.006 -9.670 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -1.619 6.190 -9.782 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.602 4.439 -9.715 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.391 4.194 -6.700 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.619 3.380 -8.064 1.00 0.00 H new ATOM 296 N PRO A 72 0.799 7.577 -9.571 1.00 0.00 N ATOM 297 CA PRO A 72 1.227 8.974 -9.446 1.00 0.00 C ATOM 298 C PRO A 72 0.116 9.875 -8.917 1.00 0.00 C ATOM 299 O PRO A 72 0.300 11.085 -8.774 1.00 0.00 O ATOM 300 CB PRO A 72 1.593 9.363 -10.880 1.00 0.00 C ATOM 301 CG PRO A 72 0.787 8.449 -11.738 1.00 0.00 C ATOM 302 CD PRO A 72 0.677 7.157 -10.977 1.00 0.00 C ATOM 0 HA PRO A 72 2.047 9.087 -8.737 1.00 0.00 H new ATOM 0 HB2 PRO A 72 1.354 10.407 -11.080 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.660 9.240 -11.064 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.199 8.869 -11.938 1.00 0.00 H new ATOM 0 HG3 PRO A 72 1.269 8.294 -12.703 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.274 6.659 -11.166 1.00 0.00 H new ATOM 0 HD3 PRO A 72 1.465 6.457 -11.257 1.00 0.00 H new ATOM 310 N LEU A 73 -1.035 9.280 -8.627 1.00 0.00 N ATOM 311 CA LEU A 73 -2.176 10.029 -8.113 1.00 0.00 C ATOM 312 C LEU A 73 -2.207 9.996 -6.588 1.00 0.00 C ATOM 313 O LEU A 73 -2.566 10.982 -5.943 1.00 0.00 O ATOM 314 CB LEU A 73 -3.480 9.459 -8.673 1.00 0.00 C ATOM 315 CG LEU A 73 -3.702 9.640 -10.175 1.00 0.00 C ATOM 316 CD1 LEU A 73 -4.557 8.511 -10.728 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.346 10.989 -10.460 1.00 0.00 C ATOM 0 H LEU A 73 -1.203 8.280 -8.739 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.073 11.066 -8.434 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.514 8.393 -8.447 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.313 9.923 -8.145 1.00 0.00 H new ATOM 0 HG LEU A 73 -2.733 9.611 -10.672 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.704 8.657 -11.798 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.056 7.558 -10.557 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.524 8.508 -10.226 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.497 11.101 -11.534 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.308 11.048 -9.951 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.695 11.786 -10.100 1.00 0.00 H new ATOM 329 N CYS A 74 -1.826 8.858 -6.019 1.00 0.00 N ATOM 330 CA CYS A 74 -1.808 8.697 -4.569 1.00 0.00 C ATOM 331 C CYS A 74 -1.020 9.822 -3.906 1.00 0.00 C ATOM 332 O CYS A 74 -0.081 10.363 -4.491 1.00 0.00 O ATOM 333 CB CYS A 74 -1.203 7.344 -4.193 1.00 0.00 C ATOM 334 SG CYS A 74 -2.277 5.932 -4.541 1.00 0.00 S ATOM 0 H CYS A 74 -1.526 8.033 -6.539 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.837 8.739 -4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.265 7.215 -4.733 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -0.961 7.349 -3.130 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.896 6.125 -5.668 1.00 0.00 H new ATOM 340 N GLN A 75 -1.409 10.171 -2.684 1.00 0.00 N ATOM 341 CA GLN A 75 -0.740 11.234 -1.944 1.00 0.00 C ATOM 342 C GLN A 75 0.389 10.672 -1.086 1.00 0.00 C ATOM 343 O GLN A 75 0.162 10.214 0.034 1.00 0.00 O ATOM 344 CB GLN A 75 -1.743 11.980 -1.063 1.00 0.00 C ATOM 345 CG GLN A 75 -2.783 12.760 -1.851 1.00 0.00 C ATOM 346 CD GLN A 75 -3.926 13.250 -0.984 1.00 0.00 C ATOM 347 OE1 GLN A 75 -4.348 12.569 -0.050 1.00 0.00 O ATOM 348 NE2 GLN A 75 -4.434 14.438 -1.290 1.00 0.00 N ATOM 0 H GLN A 75 -2.184 9.733 -2.186 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.312 11.931 -2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.251 11.263 -0.418 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.202 12.667 -0.412 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.304 13.614 -2.331 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.180 12.128 -2.646 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.053 14.969 -2.073 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.205 14.820 -0.742 1.00 0.00 H new ATOM 357 N VAL A 76 1.606 10.710 -1.619 1.00 0.00 N ATOM 358 CA VAL A 76 2.771 10.206 -0.902 1.00 0.00 C ATOM 359 C VAL A 76 3.687 11.346 -0.471 1.00 0.00 C ATOM 360 O VAL A 76 3.949 12.270 -1.241 1.00 0.00 O ATOM 361 CB VAL A 76 3.574 9.214 -1.764 1.00 0.00 C ATOM 362 CG1 VAL A 76 3.996 9.863 -3.073 1.00 0.00 C ATOM 363 CG2 VAL A 76 4.785 8.703 -0.998 1.00 0.00 C ATOM 0 H VAL A 76 1.811 11.085 -2.545 1.00 0.00 H new ATOM 0 HA VAL A 76 2.399 9.689 -0.017 1.00 0.00 H new ATOM 0 HB VAL A 76 2.935 8.363 -1.998 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.562 9.147 -3.668 1.00 0.00 H new ATOM 0 HG12 VAL A 76 3.110 10.175 -3.626 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.618 10.733 -2.864 1.00 0.00 H new ATOM 0 HG21 VAL A 76 5.341 8.003 -1.622 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.428 9.542 -0.732 1.00 0.00 H new ATOM 0 HG23 VAL A 76 4.455 8.197 -0.091 1.00 0.00 H new ATOM 373 N ASP A 77 4.172 11.273 0.764 1.00 0.00 N ATOM 374 CA ASP A 77 5.061 12.298 1.298 1.00 0.00 C ATOM 375 C ASP A 77 6.479 11.759 1.454 1.00 0.00 C ATOM 376 O ASP A 77 6.907 11.421 2.558 1.00 0.00 O ATOM 377 CB ASP A 77 4.542 12.803 2.645 1.00 0.00 C ATOM 378 CG ASP A 77 5.031 14.201 2.967 1.00 0.00 C ATOM 379 OD1 ASP A 77 4.351 15.172 2.575 1.00 0.00 O ATOM 380 OD2 ASP A 77 6.094 14.324 3.611 1.00 0.00 O ATOM 0 H ASP A 77 3.964 10.515 1.414 1.00 0.00 H new ATOM 0 HA ASP A 77 5.083 13.129 0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.452 12.795 2.637 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.860 12.120 3.433 1.00 0.00 H new ATOM 385 N TYR A 78 7.203 11.681 0.343 1.00 0.00 N ATOM 386 CA TYR A 78 8.572 11.180 0.357 1.00 0.00 C ATOM 387 C TYR A 78 9.283 11.570 1.649 1.00 0.00 C ATOM 388 O TYR A 78 9.848 10.722 2.340 1.00 0.00 O ATOM 389 CB TYR A 78 9.347 11.720 -0.847 1.00 0.00 C ATOM 390 CG TYR A 78 9.228 10.855 -2.081 1.00 0.00 C ATOM 391 CD1 TYR A 78 7.984 10.460 -2.559 1.00 0.00 C ATOM 392 CD2 TYR A 78 10.358 10.433 -2.770 1.00 0.00 C ATOM 393 CE1 TYR A 78 7.870 9.669 -3.686 1.00 0.00 C ATOM 394 CE2 TYR A 78 10.254 9.644 -3.899 1.00 0.00 C ATOM 395 CZ TYR A 78 9.008 9.264 -4.353 1.00 0.00 C ATOM 396 OH TYR A 78 8.899 8.477 -5.476 1.00 0.00 O ATOM 0 H TYR A 78 6.865 11.958 -0.578 1.00 0.00 H new ATOM 0 HA TYR A 78 8.534 10.092 0.299 1.00 0.00 H new ATOM 0 HB2 TYR A 78 8.987 12.722 -1.080 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.399 11.813 -0.579 1.00 0.00 H new ATOM 0 HD1 TYR A 78 7.091 10.777 -2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 78 11.335 10.727 -2.417 1.00 0.00 H new ATOM 0 HE1 TYR A 78 6.896 9.369 -4.043 1.00 0.00 H new ATOM 0 HE2 TYR A 78 11.143 9.326 -4.423 1.00 0.00 H new ATOM 0 HH TYR A 78 9.793 8.281 -5.826 1.00 0.00 H new ATOM 406 N ARG A 79 9.248 12.859 1.971 1.00 0.00 N ATOM 407 CA ARG A 79 9.888 13.362 3.180 1.00 0.00 C ATOM 408 C ARG A 79 9.547 12.485 4.381 1.00 0.00 C ATOM 409 O ARG A 79 10.430 12.080 5.137 1.00 0.00 O ATOM 410 CB ARG A 79 9.455 14.805 3.449 1.00 0.00 C ATOM 411 CG ARG A 79 10.541 15.658 4.083 1.00 0.00 C ATOM 412 CD ARG A 79 9.950 16.741 4.973 1.00 0.00 C ATOM 413 NE ARG A 79 9.383 17.839 4.196 1.00 0.00 N ATOM 414 CZ ARG A 79 8.442 18.656 4.656 1.00 0.00 C ATOM 415 NH1 ARG A 79 7.964 18.499 5.883 1.00 0.00 N ATOM 416 NH2 ARG A 79 7.976 19.633 3.888 1.00 0.00 N ATOM 0 H ARG A 79 8.783 13.574 1.411 1.00 0.00 H new ATOM 0 HA ARG A 79 10.967 13.336 3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 79 9.146 15.264 2.510 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.582 14.798 4.102 1.00 0.00 H new ATOM 0 HG2 ARG A 79 11.206 15.025 4.671 1.00 0.00 H new ATOM 0 HG3 ARG A 79 11.147 16.118 3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 79 9.176 16.307 5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 79 10.724 17.128 5.636 1.00 0.00 H new ATOM 0 HE ARG A 79 9.728 17.987 3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 79 8.319 17.749 6.477 1.00 0.00 H new ATOM 0 HH12 ARG A 79 7.241 19.128 6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 79 8.340 19.757 2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 79 7.253 20.260 4.242 1.00 0.00 H new ATOM 430 N ALA A 80 8.261 12.197 4.551 1.00 0.00 N ATOM 431 CA ALA A 80 7.804 11.367 5.659 1.00 0.00 C ATOM 432 C ALA A 80 7.828 9.889 5.284 1.00 0.00 C ATOM 433 O ALA A 80 7.648 9.019 6.136 1.00 0.00 O ATOM 434 CB ALA A 80 6.404 11.782 6.086 1.00 0.00 C ATOM 0 H ALA A 80 7.517 12.526 3.936 1.00 0.00 H new ATOM 0 HA ALA A 80 8.486 11.514 6.496 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.075 11.154 6.914 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.414 12.825 6.403 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.718 11.665 5.247 1.00 0.00 H new ATOM 440 N LYS A 81 8.052 9.612 4.004 1.00 0.00 N ATOM 441 CA LYS A 81 8.100 8.239 3.516 1.00 0.00 C ATOM 442 C LYS A 81 6.781 7.520 3.778 1.00 0.00 C ATOM 443 O LYS A 81 6.755 6.447 4.381 1.00 0.00 O ATOM 444 CB LYS A 81 9.249 7.478 4.183 1.00 0.00 C ATOM 445 CG LYS A 81 10.612 8.102 3.942 1.00 0.00 C ATOM 446 CD LYS A 81 11.704 7.367 4.702 1.00 0.00 C ATOM 447 CE LYS A 81 12.947 8.228 4.863 1.00 0.00 C ATOM 448 NZ LYS A 81 13.882 8.072 3.715 1.00 0.00 N ATOM 0 H LYS A 81 8.203 10.320 3.286 1.00 0.00 H new ATOM 0 HA LYS A 81 8.268 8.270 2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.066 7.428 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.258 6.453 3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.837 8.087 2.875 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.594 9.148 4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.332 7.076 5.684 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.962 6.449 4.174 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.655 9.274 4.954 1.00 0.00 H new ATOM 0 HE3 LYS A 81 13.458 7.958 5.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 14.716 8.675 3.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 14.181 7.078 3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 13.403 8.353 2.836 1.00 0.00 H new ATOM 462 N LEU A 82 5.686 8.118 3.321 1.00 0.00 N ATOM 463 CA LEU A 82 4.362 7.535 3.505 1.00 0.00 C ATOM 464 C LEU A 82 3.497 7.744 2.266 1.00 0.00 C ATOM 465 O LEU A 82 3.299 8.874 1.819 1.00 0.00 O ATOM 466 CB LEU A 82 3.678 8.149 4.728 1.00 0.00 C ATOM 467 CG LEU A 82 3.924 7.440 6.061 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.661 8.385 7.223 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.052 6.198 6.173 1.00 0.00 C ATOM 0 H LEU A 82 5.689 9.007 2.820 1.00 0.00 H new ATOM 0 HA LEU A 82 4.483 6.463 3.664 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.008 9.183 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.604 8.173 4.545 1.00 0.00 H new ATOM 0 HG LEU A 82 4.968 7.131 6.100 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.841 7.864 8.163 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.327 9.244 7.151 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.626 8.725 7.189 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.240 5.706 7.127 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.002 6.484 6.113 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.288 5.513 5.359 1.00 0.00 H new ATOM 481 N TRP A 83 2.984 6.649 1.718 1.00 0.00 N ATOM 482 CA TRP A 83 2.138 6.713 0.531 1.00 0.00 C ATOM 483 C TRP A 83 0.690 6.383 0.876 1.00 0.00 C ATOM 484 O TRP A 83 0.367 5.244 1.212 1.00 0.00 O ATOM 485 CB TRP A 83 2.653 5.750 -0.540 1.00 0.00 C ATOM 486 CG TRP A 83 2.343 4.313 -0.245 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.106 3.443 0.480 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.188 3.581 -0.668 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.495 2.213 0.532 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.316 2.272 -0.164 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.057 3.904 -1.423 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.357 1.289 -0.392 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.895 2.928 -1.649 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.740 1.633 -1.134 1.00 0.00 C ATOM 0 H TRP A 83 3.138 5.706 2.076 1.00 0.00 H new ATOM 0 HA TRP A 83 2.176 7.731 0.143 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.215 6.019 -1.501 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.732 5.869 -0.637 1.00 0.00 H new ATOM 0 HD1 TRP A 83 4.050 3.686 0.944 1.00 0.00 H new ATOM 0 HE1 TRP A 83 2.860 1.390 1.011 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -0.071 4.899 -1.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.475 0.291 0.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.772 3.167 -2.232 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.502 0.892 -1.327 1.00 0.00 H new ATOM 505 N ALA A 84 -0.178 7.386 0.791 1.00 0.00 N ATOM 506 CA ALA A 84 -1.592 7.201 1.092 1.00 0.00 C ATOM 507 C ALA A 84 -2.366 6.773 -0.150 1.00 0.00 C ATOM 508 O ALA A 84 -2.118 7.268 -1.250 1.00 0.00 O ATOM 509 CB ALA A 84 -2.180 8.480 1.669 1.00 0.00 C ATOM 0 H ALA A 84 0.074 8.335 0.516 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.680 6.407 1.834 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.237 8.328 1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.652 8.742 2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.073 9.288 0.946 1.00 0.00 H new ATOM 515 N CYS A 85 -3.304 5.849 0.032 1.00 0.00 N ATOM 516 CA CYS A 85 -4.114 5.353 -1.073 1.00 0.00 C ATOM 517 C CYS A 85 -5.120 6.407 -1.526 1.00 0.00 C ATOM 518 O CYS A 85 -5.535 7.260 -0.743 1.00 0.00 O ATOM 519 CB CYS A 85 -4.848 4.075 -0.662 1.00 0.00 C ATOM 520 SG CYS A 85 -5.159 2.921 -2.036 1.00 0.00 S ATOM 0 H CYS A 85 -3.521 5.429 0.936 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.448 5.129 -1.907 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.264 3.563 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.801 4.346 -0.207 1.00 0.00 H new ATOM 0 HG CYS A 85 -6.037 2.035 -1.669 1.00 0.00 H new ATOM 525 N ASN A 86 -5.509 6.339 -2.795 1.00 0.00 N ATOM 526 CA ASN A 86 -6.466 7.288 -3.353 1.00 0.00 C ATOM 527 C ASN A 86 -7.891 6.756 -3.233 1.00 0.00 C ATOM 528 O ASN A 86 -8.854 7.523 -3.242 1.00 0.00 O ATOM 529 CB ASN A 86 -6.138 7.572 -4.820 1.00 0.00 C ATOM 530 CG ASN A 86 -6.676 6.502 -5.751 1.00 0.00 C ATOM 531 OD1 ASN A 86 -7.877 6.439 -6.014 1.00 0.00 O ATOM 532 ND2 ASN A 86 -5.786 5.654 -6.254 1.00 0.00 N ATOM 0 H ASN A 86 -5.177 5.637 -3.456 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.394 8.216 -2.785 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.555 8.539 -5.102 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -5.057 7.644 -4.940 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -6.088 4.913 -6.886 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -4.800 5.744 -6.008 1.00 0.00 H new ATOM 539 N PHE A 87 -8.018 5.438 -3.119 1.00 0.00 N ATOM 540 CA PHE A 87 -9.325 4.803 -2.997 1.00 0.00 C ATOM 541 C PHE A 87 -9.660 4.526 -1.535 1.00 0.00 C ATOM 542 O PHE A 87 -10.475 5.223 -0.929 1.00 0.00 O ATOM 543 CB PHE A 87 -9.358 3.499 -3.796 1.00 0.00 C ATOM 544 CG PHE A 87 -9.198 3.698 -5.276 1.00 0.00 C ATOM 545 CD1 PHE A 87 -10.189 4.324 -6.016 1.00 0.00 C ATOM 546 CD2 PHE A 87 -8.056 3.261 -5.928 1.00 0.00 C ATOM 547 CE1 PHE A 87 -10.044 4.508 -7.378 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.905 3.443 -7.290 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.900 4.068 -8.016 1.00 0.00 C ATOM 0 H PHE A 87 -7.231 4.789 -3.109 1.00 0.00 H new ATOM 0 HA PHE A 87 -10.073 5.486 -3.399 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.565 2.843 -3.438 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -10.303 2.990 -3.606 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -11.085 4.672 -5.523 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -7.274 2.772 -5.365 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.824 4.995 -7.943 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -7.010 3.097 -7.786 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.784 4.212 -9.080 1.00 0.00 H new ATOM 559 N CYS A 88 -9.027 3.502 -0.973 1.00 0.00 N ATOM 560 CA CYS A 88 -9.257 3.130 0.418 1.00 0.00 C ATOM 561 C CYS A 88 -8.793 4.236 1.361 1.00 0.00 C ATOM 562 O CYS A 88 -9.237 4.316 2.507 1.00 0.00 O ATOM 563 CB CYS A 88 -8.527 1.826 0.746 1.00 0.00 C ATOM 564 SG CYS A 88 -6.758 2.039 1.123 1.00 0.00 S ATOM 0 H CYS A 88 -8.350 2.914 -1.460 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.328 2.984 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.015 1.354 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.628 1.143 -0.098 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.082 1.058 0.603 1.00 0.00 H new ATOM 569 N TYR A 89 -7.899 5.087 0.871 1.00 0.00 N ATOM 570 CA TYR A 89 -7.374 6.188 1.670 1.00 0.00 C ATOM 571 C TYR A 89 -6.706 5.669 2.940 1.00 0.00 C ATOM 572 O TYR A 89 -6.939 6.188 4.031 1.00 0.00 O ATOM 573 CB TYR A 89 -8.495 7.164 2.032 1.00 0.00 C ATOM 574 CG TYR A 89 -8.956 8.014 0.869 1.00 0.00 C ATOM 575 CD1 TYR A 89 -8.102 8.935 0.275 1.00 0.00 C ATOM 576 CD2 TYR A 89 -10.246 7.897 0.366 1.00 0.00 C ATOM 577 CE1 TYR A 89 -8.520 9.714 -0.787 1.00 0.00 C ATOM 578 CE2 TYR A 89 -10.671 8.671 -0.696 1.00 0.00 C ATOM 579 CZ TYR A 89 -9.805 9.578 -1.269 1.00 0.00 C ATOM 580 OH TYR A 89 -10.225 10.352 -2.326 1.00 0.00 O ATOM 0 H TYR A 89 -7.523 5.036 -0.076 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.625 6.711 1.075 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.344 6.601 2.419 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.152 7.817 2.835 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.095 9.044 0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.928 7.189 0.813 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.844 10.426 -1.237 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -11.677 8.566 -1.076 1.00 0.00 H new ATOM 0 HH TYR A 89 -11.155 10.132 -2.543 1.00 0.00 H new ATOM 590 N GLN A 90 -5.876 4.643 2.787 1.00 0.00 N ATOM 591 CA GLN A 90 -5.175 4.053 3.921 1.00 0.00 C ATOM 592 C GLN A 90 -3.698 4.435 3.906 1.00 0.00 C ATOM 593 O GLN A 90 -3.017 4.278 2.892 1.00 0.00 O ATOM 594 CB GLN A 90 -5.320 2.530 3.902 1.00 0.00 C ATOM 595 CG GLN A 90 -4.704 1.845 5.111 1.00 0.00 C ATOM 596 CD GLN A 90 -5.236 2.386 6.423 1.00 0.00 C ATOM 597 OE1 GLN A 90 -6.410 2.743 6.530 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.374 2.448 7.431 1.00 0.00 N ATOM 0 H GLN A 90 -5.672 4.203 1.890 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.623 4.442 4.835 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.378 2.275 3.850 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -4.854 2.140 2.997 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.902 0.774 5.057 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.622 1.971 5.083 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -3.410 2.141 7.298 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.675 2.802 8.339 1.00 0.00 H new ATOM 607 N ARG A 91 -3.210 4.936 5.036 1.00 0.00 N ATOM 608 CA ARG A 91 -1.815 5.342 5.152 1.00 0.00 C ATOM 609 C ARG A 91 -0.900 4.123 5.243 1.00 0.00 C ATOM 610 O ARG A 91 -1.059 3.280 6.124 1.00 0.00 O ATOM 611 CB ARG A 91 -1.620 6.232 6.381 1.00 0.00 C ATOM 612 CG ARG A 91 -1.848 7.709 6.105 1.00 0.00 C ATOM 613 CD ARG A 91 -2.212 8.463 7.374 1.00 0.00 C ATOM 614 NE ARG A 91 -1.094 8.529 8.312 1.00 0.00 N ATOM 615 CZ ARG A 91 -0.142 9.454 8.256 1.00 0.00 C ATOM 616 NH1 ARG A 91 -0.172 10.385 7.312 1.00 0.00 N ATOM 617 NH2 ARG A 91 0.843 9.448 9.145 1.00 0.00 N ATOM 0 H ARG A 91 -3.760 5.070 5.884 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.552 5.907 4.258 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.303 5.908 7.166 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.608 6.094 6.762 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -0.948 8.142 5.669 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.645 7.824 5.371 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -2.529 9.474 7.117 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -3.060 7.975 7.855 1.00 0.00 H new ATOM 0 HE ARG A 91 -1.041 7.827 9.050 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -0.927 10.392 6.627 1.00 0.00 H new ATOM 0 HH12 ARG A 91 0.560 11.094 7.271 1.00 0.00 H new ATOM 0 HH21 ARG A 91 0.870 8.733 9.872 1.00 0.00 H new ATOM 0 HH22 ARG A 91 1.574 10.158 9.101 1.00 0.00 H new ATOM 631 N ASN A 92 0.057 4.038 4.325 1.00 0.00 N ATOM 632 CA ASN A 92 0.996 2.923 4.301 1.00 0.00 C ATOM 633 C ASN A 92 2.434 3.424 4.197 1.00 0.00 C ATOM 634 O ASN A 92 2.680 4.540 3.740 1.00 0.00 O ATOM 635 CB ASN A 92 0.684 1.991 3.128 1.00 0.00 C ATOM 636 CG ASN A 92 -0.796 1.681 3.015 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.369 1.010 3.875 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.423 2.168 1.951 1.00 0.00 N ATOM 0 H ASN A 92 0.203 4.728 3.588 1.00 0.00 H new ATOM 0 HA ASN A 92 0.889 2.371 5.235 1.00 0.00 H new ATOM 0 HB2 ASN A 92 1.028 2.450 2.201 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.239 1.061 3.249 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.419 1.991 1.821 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -0.909 2.719 1.264 1.00 0.00 H new ATOM 645 N GLN A 93 3.377 2.591 4.625 1.00 0.00 N ATOM 646 CA GLN A 93 4.790 2.951 4.580 1.00 0.00 C ATOM 647 C GLN A 93 5.492 2.254 3.420 1.00 0.00 C ATOM 648 O GLN A 93 5.051 1.202 2.955 1.00 0.00 O ATOM 649 CB GLN A 93 5.473 2.584 5.899 1.00 0.00 C ATOM 650 CG GLN A 93 5.371 3.670 6.959 1.00 0.00 C ATOM 651 CD GLN A 93 6.380 3.491 8.076 1.00 0.00 C ATOM 652 OE1 GLN A 93 7.163 2.541 8.075 1.00 0.00 O ATOM 653 NE2 GLN A 93 6.368 4.407 9.037 1.00 0.00 N ATOM 0 H GLN A 93 3.189 1.664 5.006 1.00 0.00 H new ATOM 0 HA GLN A 93 4.860 4.028 4.429 1.00 0.00 H new ATOM 0 HB2 GLN A 93 5.029 1.667 6.286 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.525 2.372 5.707 1.00 0.00 H new ATOM 0 HG2 GLN A 93 5.520 4.644 6.492 1.00 0.00 H new ATOM 0 HG3 GLN A 93 4.365 3.669 7.379 1.00 0.00 H new ATOM 0 HE21 GLN A 93 5.702 5.178 8.998 1.00 0.00 H new ATOM 0 HE22 GLN A 93 7.025 4.339 9.814 1.00 0.00 H new ATOM 662 N PHE A 94 6.587 2.847 2.955 1.00 0.00 N ATOM 663 CA PHE A 94 7.350 2.283 1.848 1.00 0.00 C ATOM 664 C PHE A 94 7.852 0.884 2.189 1.00 0.00 C ATOM 665 O PHE A 94 8.231 0.592 3.324 1.00 0.00 O ATOM 666 CB PHE A 94 8.532 3.191 1.501 1.00 0.00 C ATOM 667 CG PHE A 94 8.131 4.453 0.793 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.537 5.495 1.487 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.347 4.598 -0.568 1.00 0.00 C ATOM 670 CE1 PHE A 94 7.167 6.658 0.838 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.980 5.759 -1.222 1.00 0.00 C ATOM 672 CZ PHE A 94 7.388 6.789 -0.519 1.00 0.00 C ATOM 0 H PHE A 94 6.965 3.718 3.328 1.00 0.00 H new ATOM 0 HA PHE A 94 6.689 2.211 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 94 9.062 3.451 2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.232 2.639 0.874 1.00 0.00 H new ATOM 0 HD1 PHE A 94 7.361 5.397 2.548 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.807 3.795 -1.124 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.706 7.463 1.391 1.00 0.00 H new ATOM 0 HE2 PHE A 94 8.156 5.860 -2.283 1.00 0.00 H new ATOM 0 HZ PHE A 94 7.098 7.696 -1.029 1.00 0.00 H new ATOM 682 N PRO A 95 7.855 -0.005 1.184 1.00 0.00 N ATOM 683 CA PRO A 95 8.307 -1.389 1.353 1.00 0.00 C ATOM 684 C PRO A 95 9.814 -1.484 1.571 1.00 0.00 C ATOM 685 O PRO A 95 10.582 -0.621 1.147 1.00 0.00 O ATOM 686 CB PRO A 95 7.916 -2.054 0.031 1.00 0.00 C ATOM 687 CG PRO A 95 7.876 -0.939 -0.956 1.00 0.00 C ATOM 688 CD PRO A 95 7.417 0.273 -0.194 1.00 0.00 C ATOM 0 HA PRO A 95 7.862 -1.859 2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.641 -2.814 -0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.948 -2.550 0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.859 -0.773 -1.397 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.193 -1.167 -1.775 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.868 1.186 -0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.336 0.400 -0.254 1.00 0.00 H new ATOM 696 N PRO A 96 10.248 -2.557 2.249 1.00 0.00 N ATOM 697 CA PRO A 96 11.666 -2.790 2.538 1.00 0.00 C ATOM 698 C PRO A 96 12.463 -3.136 1.285 1.00 0.00 C ATOM 699 O PRO A 96 13.683 -2.975 1.250 1.00 0.00 O ATOM 700 CB PRO A 96 11.641 -3.979 3.502 1.00 0.00 C ATOM 701 CG PRO A 96 10.368 -4.690 3.193 1.00 0.00 C ATOM 702 CD PRO A 96 9.388 -3.625 2.785 1.00 0.00 C ATOM 0 HA PRO A 96 12.150 -1.903 2.947 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.504 -4.628 3.352 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.668 -3.648 4.540 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.511 -5.416 2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 96 10.007 -5.240 4.062 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.687 -3.990 2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.797 -3.277 3.632 1.00 0.00 H new ATOM 710 N SER A 97 11.767 -3.613 0.259 1.00 0.00 N ATOM 711 CA SER A 97 12.411 -3.985 -0.995 1.00 0.00 C ATOM 712 C SER A 97 11.993 -3.044 -2.121 1.00 0.00 C ATOM 713 O SER A 97 11.618 -3.486 -3.208 1.00 0.00 O ATOM 714 CB SER A 97 12.061 -5.428 -1.364 1.00 0.00 C ATOM 715 OG SER A 97 12.732 -5.829 -2.546 1.00 0.00 O ATOM 0 H SER A 97 10.756 -3.751 0.271 1.00 0.00 H new ATOM 0 HA SER A 97 13.489 -3.904 -0.859 1.00 0.00 H new ATOM 0 HB2 SER A 97 12.333 -6.093 -0.544 1.00 0.00 H new ATOM 0 HB3 SER A 97 10.984 -5.520 -1.504 1.00 0.00 H new ATOM 0 HG SER A 97 12.482 -5.233 -3.282 1.00 0.00 H new ATOM 721 N TYR A 98 12.060 -1.745 -1.853 1.00 0.00 N ATOM 722 CA TYR A 98 11.686 -0.741 -2.842 1.00 0.00 C ATOM 723 C TYR A 98 12.876 -0.375 -3.724 1.00 0.00 C ATOM 724 O TYR A 98 12.773 -0.363 -4.950 1.00 0.00 O ATOM 725 CB TYR A 98 11.147 0.512 -2.149 1.00 0.00 C ATOM 726 CG TYR A 98 12.226 1.489 -1.739 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.862 1.375 -0.508 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.609 2.525 -2.581 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.848 2.266 -0.129 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.595 3.419 -2.210 1.00 0.00 C ATOM 731 CZ TYR A 98 14.211 3.286 -0.984 1.00 0.00 C ATOM 732 OH TYR A 98 15.192 4.175 -0.610 1.00 0.00 O ATOM 0 H TYR A 98 12.370 -1.362 -0.960 1.00 0.00 H new ATOM 0 HA TYR A 98 10.905 -1.164 -3.474 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.448 1.015 -2.818 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.583 0.214 -1.265 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.581 0.577 0.163 1.00 0.00 H new ATOM 0 HD2 TYR A 98 12.128 2.634 -3.542 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.332 2.164 0.831 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.882 4.218 -2.877 1.00 0.00 H new ATOM 0 HH TYR A 98 15.329 4.831 -1.325 1.00 0.00 H new