USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 414 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 SER OG : rot 179:sc= -1.69 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -2.1 K(o=-2.1,f=-6.8!) USER MOD Single : A 16 GLN :FLIP amide:sc=0.000148! F(o=-1,f=0.00015!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.9 X(o=-1.9,f=-2.3) USER MOD Single : A 37 HIS : no HD1:sc= -2.05 X(o=-2,f=-2.5) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0341 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -1.57 K(o=-1.6,f=-4.2!) USER MOD Single : A 60 THR OG1 : rot 79:sc= 0.362 USER MOD Single : A 61 THR OG1 : rot 178:sc= -7.99! USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 6 -11.371 -4.602 -1.432 1.00 0.00 N ATOM 68 CA ASP A 6 -9.972 -4.218 -1.259 1.00 0.00 C ATOM 69 C ASP A 6 -9.876 -2.803 -0.697 1.00 0.00 C ATOM 70 O ASP A 6 -10.787 -1.995 -0.878 1.00 0.00 O ATOM 71 CB ASP A 6 -9.229 -4.302 -2.594 1.00 0.00 C ATOM 72 CG ASP A 6 -9.855 -3.423 -3.659 1.00 0.00 C ATOM 73 OD1 ASP A 6 -9.455 -2.245 -3.767 1.00 0.00 O ATOM 74 OD2 ASP A 6 -10.745 -3.914 -4.386 1.00 0.00 O ATOM 0 HA ASP A 6 -9.509 -4.908 -0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.190 -4.007 -2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.221 -5.336 -2.938 1.00 0.00 H new ATOM 79 N GLU A 7 -8.776 -2.506 -0.012 1.00 0.00 N ATOM 80 CA GLU A 7 -8.591 -1.171 0.573 1.00 0.00 C ATOM 81 C GLU A 7 -7.115 -0.813 0.672 1.00 0.00 C ATOM 82 O GLU A 7 -6.284 -1.669 0.974 1.00 0.00 O ATOM 83 CB GLU A 7 -9.232 -1.110 1.961 1.00 0.00 C ATOM 84 CG GLU A 7 -8.820 -2.253 2.873 1.00 0.00 C ATOM 85 CD GLU A 7 -9.565 -2.243 4.193 1.00 0.00 C ATOM 86 OE1 GLU A 7 -9.201 -1.437 5.075 1.00 0.00 O ATOM 87 OE2 GLU A 7 -10.515 -3.040 4.345 1.00 0.00 O ATOM 0 H GLU A 7 -8.007 -3.156 0.153 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.076 -0.448 -0.082 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.965 -0.165 2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.316 -1.117 1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.000 -3.201 2.366 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.749 -2.192 3.064 1.00 0.00 H new ATOM 94 N SER A 8 -6.781 0.450 0.400 1.00 0.00 N ATOM 95 CA SER A 8 -5.385 0.876 0.452 1.00 0.00 C ATOM 96 C SER A 8 -5.117 1.956 1.495 1.00 0.00 C ATOM 97 O SER A 8 -5.926 2.859 1.719 1.00 0.00 O ATOM 98 CB SER A 8 -4.938 1.379 -0.919 1.00 0.00 C ATOM 99 OG SER A 8 -3.527 1.493 -0.985 1.00 0.00 O ATOM 0 H SER A 8 -7.445 1.182 0.146 1.00 0.00 H new ATOM 0 HA SER A 8 -4.811 -0.003 0.746 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.287 0.695 -1.692 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.394 2.348 -1.121 1.00 0.00 H new ATOM 0 HG SER A 8 -3.265 1.806 -1.876 1.00 0.00 H new ATOM 105 N PHE A 9 -3.937 1.857 2.098 1.00 0.00 N ATOM 106 CA PHE A 9 -3.474 2.815 3.085 1.00 0.00 C ATOM 107 C PHE A 9 -2.159 3.410 2.596 1.00 0.00 C ATOM 108 O PHE A 9 -1.270 2.681 2.138 1.00 0.00 O ATOM 109 CB PHE A 9 -3.281 2.158 4.461 1.00 0.00 C ATOM 110 CG PHE A 9 -3.462 0.665 4.467 1.00 0.00 C ATOM 111 CD1 PHE A 9 -4.699 0.102 4.199 1.00 0.00 C ATOM 112 CD2 PHE A 9 -2.394 -0.173 4.746 1.00 0.00 C ATOM 113 CE1 PHE A 9 -4.868 -1.270 4.208 1.00 0.00 C ATOM 114 CE2 PHE A 9 -2.556 -1.545 4.756 1.00 0.00 C ATOM 115 CZ PHE A 9 -3.795 -2.094 4.487 1.00 0.00 C ATOM 0 H PHE A 9 -3.274 1.104 1.912 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.225 3.597 3.203 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.280 2.392 4.825 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.987 2.600 5.164 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.541 0.742 3.981 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.424 0.251 4.958 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.837 -1.697 3.997 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.716 -2.187 4.974 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.924 -3.166 4.495 1.00 0.00 H new ATOM 125 N LEU A 10 -2.045 4.729 2.668 1.00 0.00 N ATOM 126 CA LEU A 10 -0.834 5.410 2.217 1.00 0.00 C ATOM 127 C LEU A 10 0.148 5.573 3.371 1.00 0.00 C ATOM 128 O LEU A 10 -0.183 6.152 4.405 1.00 0.00 O ATOM 129 CB LEU A 10 -1.180 6.773 1.617 1.00 0.00 C ATOM 130 CG LEU A 10 -0.662 6.996 0.195 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.687 7.753 -0.635 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.663 7.743 0.225 1.00 0.00 C ATOM 0 H LEU A 10 -2.770 5.348 3.032 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.363 4.800 1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.264 6.890 1.617 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.775 7.552 2.263 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.499 6.024 -0.270 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.300 7.902 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.612 7.179 -0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.884 8.721 -0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.019 7.894 -0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.525 8.710 0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.396 7.161 0.783 1.00 0.00 H new ATOM 144 N CYS A 11 1.355 5.051 3.187 1.00 0.00 N ATOM 145 CA CYS A 11 2.385 5.131 4.218 1.00 0.00 C ATOM 146 C CYS A 11 3.360 6.263 3.935 1.00 0.00 C ATOM 147 O CYS A 11 3.757 6.487 2.791 1.00 0.00 O ATOM 148 CB CYS A 11 3.133 3.802 4.329 1.00 0.00 C ATOM 149 SG CYS A 11 2.305 2.572 5.394 1.00 0.00 S ATOM 0 H CYS A 11 1.645 4.569 2.336 1.00 0.00 H new ATOM 0 HA CYS A 11 1.893 5.339 5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.254 3.381 3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.133 3.991 4.719 1.00 0.00 H new ATOM 154 N TYR A 12 3.734 6.977 4.989 1.00 0.00 N ATOM 155 CA TYR A 12 4.659 8.098 4.863 1.00 0.00 C ATOM 156 C TYR A 12 5.930 7.852 5.666 1.00 0.00 C ATOM 157 O TYR A 12 5.875 7.509 6.850 1.00 0.00 O ATOM 158 CB TYR A 12 3.993 9.394 5.332 1.00 0.00 C ATOM 159 CG TYR A 12 2.543 9.519 4.919 1.00 0.00 C ATOM 160 CD1 TYR A 12 1.564 8.730 5.510 1.00 0.00 C ATOM 161 CD2 TYR A 12 2.153 10.425 3.941 1.00 0.00 C ATOM 162 CE1 TYR A 12 0.238 8.839 5.136 1.00 0.00 C ATOM 163 CE2 TYR A 12 0.829 10.541 3.563 1.00 0.00 C ATOM 164 CZ TYR A 12 -0.124 9.746 4.163 1.00 0.00 C ATOM 165 OH TYR A 12 -1.444 9.859 3.789 1.00 0.00 O ATOM 0 H TYR A 12 3.412 6.801 5.941 1.00 0.00 H new ATOM 0 HA TYR A 12 4.928 8.193 3.811 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.058 9.452 6.418 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.549 10.242 4.933 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.844 8.020 6.274 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.897 11.049 3.468 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.511 8.217 5.604 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.542 11.251 2.801 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.529 10.544 3.093 1.00 0.00 H new ATOM 175 N GLN A 13 7.072 8.036 5.014 1.00 0.00 N ATOM 176 CA GLN A 13 8.366 7.846 5.655 1.00 0.00 C ATOM 177 C GLN A 13 9.320 8.955 5.233 1.00 0.00 C ATOM 178 O GLN A 13 9.259 9.434 4.100 1.00 0.00 O ATOM 179 CB GLN A 13 8.968 6.482 5.292 1.00 0.00 C ATOM 180 CG GLN A 13 8.573 5.969 3.915 1.00 0.00 C ATOM 181 CD GLN A 13 8.420 4.461 3.878 1.00 0.00 C ATOM 182 OE1 GLN A 13 8.448 3.797 4.914 1.00 0.00 O ATOM 183 NE2 GLN A 13 8.256 3.913 2.680 1.00 0.00 N ATOM 0 H GLN A 13 7.127 8.318 4.035 1.00 0.00 H new ATOM 0 HA GLN A 13 8.218 7.880 6.734 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.055 6.553 5.342 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.661 5.752 6.041 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.634 6.434 3.614 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.327 6.272 3.188 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.239 4.502 1.848 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.147 2.903 2.592 1.00 0.00 H new ATOM 192 N PRO A 14 10.228 9.371 6.129 1.00 0.00 N ATOM 193 CA PRO A 14 11.203 10.425 5.830 1.00 0.00 C ATOM 194 C PRO A 14 12.109 10.073 4.650 1.00 0.00 C ATOM 195 O PRO A 14 13.034 10.819 4.329 1.00 0.00 O ATOM 196 CB PRO A 14 12.025 10.542 7.120 1.00 0.00 C ATOM 197 CG PRO A 14 11.781 9.268 7.856 1.00 0.00 C ATOM 198 CD PRO A 14 10.387 8.846 7.495 1.00 0.00 C ATOM 0 HA PRO A 14 10.710 11.353 5.540 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.085 10.674 6.901 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.712 11.404 7.710 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.506 8.506 7.570 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.879 9.413 8.932 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.272 7.763 7.527 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.648 9.266 8.178 1.00 0.00 H new ATOM 206 N ASP A 15 11.845 8.936 4.006 1.00 0.00 N ATOM 207 CA ASP A 15 12.650 8.506 2.867 1.00 0.00 C ATOM 208 C ASP A 15 11.818 8.463 1.587 1.00 0.00 C ATOM 209 O ASP A 15 12.335 8.706 0.497 1.00 0.00 O ATOM 210 CB ASP A 15 13.257 7.128 3.139 1.00 0.00 C ATOM 211 CG ASP A 15 14.699 7.214 3.600 1.00 0.00 C ATOM 212 OD1 ASP A 15 14.994 8.056 4.475 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.534 6.439 3.087 1.00 0.00 O ATOM 0 H ASP A 15 11.085 8.301 4.253 1.00 0.00 H new ATOM 0 HA ASP A 15 13.451 9.232 2.730 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.665 6.616 3.898 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.203 6.525 2.233 1.00 0.00 H new ATOM 218 N GLN A 16 10.532 8.141 1.717 1.00 0.00 N ATOM 219 CA GLN A 16 9.653 8.059 0.544 1.00 0.00 C ATOM 220 C GLN A 16 8.198 7.847 0.956 1.00 0.00 C ATOM 221 O GLN A 16 7.857 7.933 2.134 1.00 0.00 O ATOM 222 CB GLN A 16 10.109 6.908 -0.359 1.00 0.00 C ATOM 223 CG GLN A 16 10.989 7.353 -1.516 1.00 0.00 C ATOM 224 CD GLN A 16 12.322 6.633 -1.548 1.00 0.00 C ATOM 225 OE1 GLN A 16 12.304 5.372 -1.965 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 13.358 7.202 -1.203 1.00 0.00 N flip ATOM 0 H GLN A 16 10.078 7.935 2.607 1.00 0.00 H new ATOM 0 HA GLN A 16 9.717 9.002 0.002 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.654 6.180 0.242 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.231 6.399 -0.756 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.464 7.178 -2.455 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.162 8.427 -1.443 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.327 8.172 -0.889 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.247 6.703 -1.231 1.00 0.00 H new ATOM 235 N VAL A 17 7.346 7.565 -0.027 1.00 0.00 N ATOM 236 CA VAL A 17 5.926 7.329 0.226 1.00 0.00 C ATOM 237 C VAL A 17 5.457 6.084 -0.516 1.00 0.00 C ATOM 238 O VAL A 17 5.628 5.977 -1.731 1.00 0.00 O ATOM 239 CB VAL A 17 5.059 8.528 -0.210 1.00 0.00 C ATOM 240 CG1 VAL A 17 3.762 8.563 0.584 1.00 0.00 C ATOM 241 CG2 VAL A 17 5.821 9.837 -0.052 1.00 0.00 C ATOM 0 H VAL A 17 7.615 7.494 -1.008 1.00 0.00 H new ATOM 0 HA VAL A 17 5.810 7.190 1.301 1.00 0.00 H new ATOM 0 HB VAL A 17 4.815 8.406 -1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.162 9.415 0.264 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.205 7.642 0.412 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.988 8.657 1.646 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.188 10.667 -0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.102 9.970 0.993 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.719 9.812 -0.669 1.00 0.00 H new ATOM 251 N CYS A 18 4.879 5.136 0.215 1.00 0.00 N ATOM 252 CA CYS A 18 4.407 3.895 -0.395 1.00 0.00 C ATOM 253 C CYS A 18 2.930 3.647 -0.102 1.00 0.00 C ATOM 254 O CYS A 18 2.445 3.917 0.997 1.00 0.00 O ATOM 255 CB CYS A 18 5.247 2.715 0.095 1.00 0.00 C ATOM 256 SG CYS A 18 6.992 2.784 -0.432 1.00 0.00 S ATOM 0 H CYS A 18 4.726 5.201 1.221 1.00 0.00 H new ATOM 0 HA CYS A 18 4.518 3.994 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.207 2.680 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.803 1.789 -0.270 1.00 0.00 H new ATOM 261 N CYS A 19 2.225 3.134 -1.105 1.00 0.00 N ATOM 262 CA CYS A 19 0.795 2.843 -0.986 1.00 0.00 C ATOM 263 C CYS A 19 0.530 1.352 -1.145 1.00 0.00 C ATOM 264 O CYS A 19 1.213 0.679 -1.918 1.00 0.00 O ATOM 265 CB CYS A 19 0.027 3.591 -2.078 1.00 0.00 C ATOM 266 SG CYS A 19 0.009 2.731 -3.671 1.00 0.00 S ATOM 0 H CYS A 19 2.622 2.909 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 19 0.465 3.163 0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.000 3.746 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.471 4.577 -2.212 1.00 0.00 H new ATOM 271 N PHE A 20 -0.477 0.839 -0.450 1.00 0.00 N ATOM 272 CA PHE A 20 -0.808 -0.581 -0.591 1.00 0.00 C ATOM 273 C PHE A 20 -2.289 -0.873 -0.406 1.00 0.00 C ATOM 274 O PHE A 20 -2.891 -0.517 0.604 1.00 0.00 O ATOM 275 CB PHE A 20 0.002 -1.469 0.362 1.00 0.00 C ATOM 276 CG PHE A 20 1.247 -0.837 0.931 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.189 0.324 1.690 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.483 -1.429 0.716 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.339 0.877 2.218 1.00 0.00 C ATOM 280 CE2 PHE A 20 3.634 -0.875 1.240 1.00 0.00 C ATOM 281 CZ PHE A 20 3.562 0.278 1.992 1.00 0.00 C ATOM 0 H PHE A 20 -1.065 1.362 0.199 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.539 -0.824 -1.619 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.643 -1.770 1.188 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.286 -2.378 -0.168 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.236 0.799 1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.546 -2.335 0.131 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.281 1.779 2.809 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.590 -1.345 1.061 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.461 0.712 2.404 1.00 0.00 H new ATOM 291 N ILE A 21 -2.839 -1.579 -1.392 1.00 0.00 N ATOM 292 CA ILE A 21 -4.238 -2.008 -1.379 1.00 0.00 C ATOM 293 C ILE A 21 -4.293 -3.442 -0.888 1.00 0.00 C ATOM 294 O ILE A 21 -3.880 -4.354 -1.606 1.00 0.00 O ATOM 295 CB ILE A 21 -4.872 -1.935 -2.785 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.412 -0.672 -3.521 1.00 0.00 C ATOM 297 CG2 ILE A 21 -6.390 -1.974 -2.682 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.555 -0.958 -4.735 1.00 0.00 C ATOM 0 H ILE A 21 -2.327 -1.871 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.799 -1.342 -0.723 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.542 -2.801 -3.359 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.288 -0.102 -3.831 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.851 -0.043 -2.830 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.824 -1.922 -3.681 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.698 -2.902 -2.200 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.736 -1.126 -2.091 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.266 -0.018 -5.206 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.661 -1.501 -4.429 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.120 -1.561 -5.445 1.00 0.00 H new ATOM 310 N CYS A 22 -4.759 -3.660 0.342 1.00 0.00 N ATOM 311 CA CYS A 22 -4.783 -5.020 0.856 1.00 0.00 C ATOM 312 C CYS A 22 -6.046 -5.775 0.425 1.00 0.00 C ATOM 313 O CYS A 22 -6.905 -5.231 -0.279 1.00 0.00 O ATOM 314 CB CYS A 22 -4.674 -5.081 2.386 1.00 0.00 C ATOM 315 SG CYS A 22 -2.962 -5.147 2.982 1.00 0.00 S ATOM 0 H CYS A 22 -5.111 -2.942 0.975 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.905 -5.501 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.167 -4.208 2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.211 -5.958 2.747 1.00 0.00 H new ATOM 320 N ARG A 23 -6.153 -7.024 0.899 1.00 0.00 N ATOM 321 CA ARG A 23 -7.278 -7.896 0.635 1.00 0.00 C ATOM 322 C ARG A 23 -7.432 -8.777 1.878 1.00 0.00 C ATOM 323 O ARG A 23 -7.342 -10.009 1.793 1.00 0.00 O ATOM 324 CB ARG A 23 -7.010 -8.766 -0.598 1.00 0.00 C ATOM 325 CG ARG A 23 -8.252 -9.028 -1.437 1.00 0.00 C ATOM 326 CD ARG A 23 -9.311 -9.785 -0.651 1.00 0.00 C ATOM 327 NE ARG A 23 -9.392 -11.189 -1.055 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.271 -12.219 -0.218 1.00 0.00 C ATOM 329 NH1 ARG A 23 -9.056 -12.021 1.078 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.363 -13.458 -0.681 1.00 0.00 N ATOM 0 H ARG A 23 -5.439 -7.454 1.487 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.182 -7.322 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.257 -8.280 -1.219 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.591 -9.719 -0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.664 -8.080 -1.784 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.978 -9.600 -2.324 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.084 -9.726 0.413 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.281 -9.309 -0.797 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.551 -11.393 -2.042 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.982 -11.072 1.443 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.965 -12.818 1.708 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.526 -13.620 -1.675 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.271 -14.249 -0.043 1.00 0.00 H new ATOM 344 N GLY A 24 -7.582 -8.135 3.053 1.00 0.00 N ATOM 345 CA GLY A 24 -7.685 -8.869 4.287 1.00 0.00 C ATOM 346 C GLY A 24 -6.414 -8.792 5.108 1.00 0.00 C ATOM 347 O GLY A 24 -6.143 -9.689 5.906 1.00 0.00 O ATOM 0 H GLY A 24 -7.632 -7.121 3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.517 -8.478 4.872 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.912 -9.913 4.069 1.00 0.00 H new ATOM 351 N ALA A 25 -5.615 -7.731 4.923 1.00 0.00 N ATOM 352 CA ALA A 25 -4.372 -7.615 5.685 1.00 0.00 C ATOM 353 C ALA A 25 -3.912 -6.159 5.817 1.00 0.00 C ATOM 354 O ALA A 25 -4.705 -5.233 5.649 1.00 0.00 O ATOM 355 CB ALA A 25 -3.291 -8.463 5.031 1.00 0.00 C ATOM 0 H ALA A 25 -5.801 -6.966 4.274 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.560 -7.981 6.694 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.366 -8.375 5.600 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.608 -9.506 5.012 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.124 -8.116 4.011 1.00 0.00 H new ATOM 361 N ALA A 26 -2.623 -5.963 6.128 1.00 0.00 N ATOM 362 CA ALA A 26 -2.064 -4.616 6.289 1.00 0.00 C ATOM 363 C ALA A 26 -0.579 -4.696 6.638 1.00 0.00 C ATOM 364 O ALA A 26 -0.221 -4.844 7.806 1.00 0.00 O ATOM 365 CB ALA A 26 -2.817 -3.864 7.377 1.00 0.00 C ATOM 0 H ALA A 26 -1.952 -6.717 6.272 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.173 -4.078 5.347 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.394 -2.866 7.488 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.869 -3.784 7.103 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.728 -4.403 8.320 1.00 0.00 H new ATOM 371 N PRO A 27 0.307 -4.607 5.626 1.00 0.00 N ATOM 372 CA PRO A 27 1.756 -4.676 5.820 1.00 0.00 C ATOM 373 C PRO A 27 2.217 -4.038 7.127 1.00 0.00 C ATOM 374 O PRO A 27 1.690 -3.008 7.546 1.00 0.00 O ATOM 375 CB PRO A 27 2.283 -3.889 4.626 1.00 0.00 C ATOM 376 CG PRO A 27 1.291 -4.139 3.538 1.00 0.00 C ATOM 377 CD PRO A 27 -0.034 -4.439 4.202 1.00 0.00 C ATOM 0 HA PRO A 27 2.114 -5.704 5.882 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.360 -2.826 4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 27 3.279 -4.226 4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.207 -3.269 2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.607 -4.975 2.914 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.746 -3.627 4.056 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.490 -5.340 3.792 1.00 0.00 H new ATOM 385 N LEU A 28 3.204 -4.659 7.765 1.00 0.00 N ATOM 386 CA LEU A 28 3.736 -4.145 9.030 1.00 0.00 C ATOM 387 C LEU A 28 4.730 -3.009 8.782 1.00 0.00 C ATOM 388 O LEU A 28 5.809 -3.231 8.233 1.00 0.00 O ATOM 389 CB LEU A 28 4.417 -5.270 9.813 1.00 0.00 C ATOM 390 CG LEU A 28 4.352 -5.130 11.335 1.00 0.00 C ATOM 391 CD1 LEU A 28 3.023 -5.650 11.862 1.00 0.00 C ATOM 392 CD2 LEU A 28 5.511 -5.869 11.987 1.00 0.00 C ATOM 0 H LEU A 28 3.652 -5.513 7.433 1.00 0.00 H new ATOM 0 HA LEU A 28 2.903 -3.754 9.615 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.959 -6.218 9.531 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.463 -5.320 9.512 1.00 0.00 H new ATOM 0 HG LEU A 28 4.432 -4.073 11.588 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.994 -5.543 12.946 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.207 -5.079 11.419 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.914 -6.702 11.599 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.450 -5.759 13.070 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.461 -6.926 11.726 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.454 -5.452 11.633 1.00 0.00 H new ATOM 404 N PRO A 29 4.382 -1.770 9.184 1.00 0.00 N ATOM 405 CA PRO A 29 5.256 -0.605 8.998 1.00 0.00 C ATOM 406 C PRO A 29 6.629 -0.805 9.628 1.00 0.00 C ATOM 407 O PRO A 29 6.845 -1.758 10.377 1.00 0.00 O ATOM 408 CB PRO A 29 4.505 0.528 9.705 1.00 0.00 C ATOM 409 CG PRO A 29 3.082 0.090 9.725 1.00 0.00 C ATOM 410 CD PRO A 29 3.116 -1.407 9.848 1.00 0.00 C ATOM 0 HA PRO A 29 5.450 -0.410 7.943 1.00 0.00 H new ATOM 0 HB2 PRO A 29 4.885 0.684 10.715 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.621 1.472 9.172 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.546 0.539 10.561 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.566 0.396 8.815 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.102 -1.726 10.890 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.258 -1.871 9.361 1.00 0.00 H new ATOM 418 N SER A 30 7.557 0.096 9.319 1.00 0.00 N ATOM 419 CA SER A 30 8.913 0.008 9.858 1.00 0.00 C ATOM 420 C SER A 30 9.577 1.395 9.924 1.00 0.00 C ATOM 421 O SER A 30 9.995 1.825 10.999 1.00 0.00 O ATOM 422 CB SER A 30 9.760 -0.926 8.992 1.00 0.00 C ATOM 423 OG SER A 30 10.839 -1.471 9.732 1.00 0.00 O ATOM 0 H SER A 30 7.398 0.892 8.702 1.00 0.00 H new ATOM 0 HA SER A 30 8.848 -0.390 10.871 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.137 -1.732 8.605 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.145 -0.379 8.131 1.00 0.00 H new ATOM 0 HG SER A 30 11.363 -2.066 9.156 1.00 0.00 H new ATOM 429 N GLU A 31 9.689 2.102 8.777 1.00 0.00 N ATOM 430 CA GLU A 31 10.320 3.421 8.769 1.00 0.00 C ATOM 431 C GLU A 31 9.291 4.531 8.555 1.00 0.00 C ATOM 432 O GLU A 31 9.613 5.583 8.002 1.00 0.00 O ATOM 433 CB GLU A 31 11.386 3.488 7.674 1.00 0.00 C ATOM 434 CG GLU A 31 10.830 3.304 6.272 1.00 0.00 C ATOM 435 CD GLU A 31 11.738 2.471 5.389 1.00 0.00 C ATOM 436 OE1 GLU A 31 12.031 1.315 5.761 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.157 2.974 4.325 1.00 0.00 O ATOM 0 H GLU A 31 9.355 1.782 7.868 1.00 0.00 H new ATOM 0 HA GLU A 31 10.787 3.572 9.742 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.894 4.451 7.731 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.137 2.720 7.862 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.852 2.827 6.333 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.680 4.281 5.813 1.00 0.00 H new ATOM 444 N GLY A 32 8.058 4.300 8.999 1.00 0.00 N ATOM 445 CA GLY A 32 7.015 5.310 8.842 1.00 0.00 C ATOM 446 C GLY A 32 5.662 4.827 9.325 1.00 0.00 C ATOM 447 O GLY A 32 5.563 3.778 9.962 1.00 0.00 O ATOM 0 H GLY A 32 7.760 3.441 9.461 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.296 6.206 9.395 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.943 5.593 7.792 1.00 0.00 H new ATOM 451 N GLU A 33 4.616 5.594 9.028 1.00 0.00 N ATOM 452 CA GLU A 33 3.263 5.227 9.447 1.00 0.00 C ATOM 453 C GLU A 33 2.341 5.071 8.231 1.00 0.00 C ATOM 454 O GLU A 33 2.820 4.911 7.108 1.00 0.00 O ATOM 455 CB GLU A 33 2.707 6.279 10.413 1.00 0.00 C ATOM 456 CG GLU A 33 2.388 7.612 9.753 1.00 0.00 C ATOM 457 CD GLU A 33 3.315 8.724 10.205 1.00 0.00 C ATOM 458 OE1 GLU A 33 3.107 9.255 11.316 1.00 0.00 O ATOM 459 OE2 GLU A 33 4.249 9.063 9.449 1.00 0.00 O ATOM 0 H GLU A 33 4.676 6.467 8.503 1.00 0.00 H new ATOM 0 HA GLU A 33 3.308 4.268 9.962 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.802 5.889 10.878 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.430 6.444 11.212 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.458 7.503 8.671 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.358 7.888 9.980 1.00 0.00 H new ATOM 466 N CYS A 34 1.020 5.116 8.450 1.00 0.00 N ATOM 467 CA CYS A 34 0.066 4.970 7.347 1.00 0.00 C ATOM 468 C CYS A 34 -1.284 5.591 7.693 1.00 0.00 C ATOM 469 O CYS A 34 -1.600 5.818 8.861 1.00 0.00 O ATOM 470 CB CYS A 34 -0.116 3.489 6.998 1.00 0.00 C ATOM 471 SG CYS A 34 0.334 3.061 5.283 1.00 0.00 S ATOM 0 H CYS A 34 0.594 5.250 9.367 1.00 0.00 H new ATOM 0 HA CYS A 34 0.471 5.498 6.484 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.488 2.890 7.680 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.157 3.213 7.168 1.00 0.00 H new ATOM 476 N ASN A 35 -2.071 5.859 6.659 1.00 0.00 N ATOM 477 CA ASN A 35 -3.398 6.453 6.825 1.00 0.00 C ATOM 478 C ASN A 35 -4.382 5.875 5.806 1.00 0.00 C ATOM 479 O ASN A 35 -3.995 5.109 4.923 1.00 0.00 O ATOM 480 CB ASN A 35 -3.319 7.975 6.674 1.00 0.00 C ATOM 481 CG ASN A 35 -3.763 8.703 7.927 1.00 0.00 C ATOM 482 OD1 ASN A 35 -3.567 8.219 9.042 1.00 0.00 O ATOM 483 ND2 ASN A 35 -4.365 9.874 7.751 1.00 0.00 N ATOM 0 H ASN A 35 -1.814 5.674 5.689 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.757 6.214 7.826 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.295 8.261 6.434 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.942 8.287 5.836 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.685 10.409 8.558 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.507 10.238 6.809 1.00 0.00 H new ATOM 490 N PRO A 36 -5.675 6.229 5.922 1.00 0.00 N ATOM 491 CA PRO A 36 -6.723 5.740 5.019 1.00 0.00 C ATOM 492 C PRO A 36 -6.680 6.403 3.643 1.00 0.00 C ATOM 493 O PRO A 36 -6.514 7.617 3.530 1.00 0.00 O ATOM 494 CB PRO A 36 -8.033 6.105 5.741 1.00 0.00 C ATOM 495 CG PRO A 36 -7.632 6.617 7.089 1.00 0.00 C ATOM 496 CD PRO A 36 -6.226 7.121 6.946 1.00 0.00 C ATOM 0 HA PRO A 36 -6.608 4.674 4.824 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.587 6.861 5.185 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.684 5.235 5.832 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.299 7.414 7.417 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.688 5.827 7.838 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.198 8.165 6.633 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.673 7.054 7.883 1.00 0.00 H new ATOM 504 N HIS A 37 -6.835 5.590 2.599 1.00 0.00 N ATOM 505 CA HIS A 37 -6.820 6.089 1.218 1.00 0.00 C ATOM 506 C HIS A 37 -7.172 4.958 0.253 1.00 0.00 C ATOM 507 O HIS A 37 -6.297 4.201 -0.167 1.00 0.00 O ATOM 508 CB HIS A 37 -5.442 6.662 0.874 1.00 0.00 C ATOM 509 CG HIS A 37 -5.456 7.596 -0.296 1.00 0.00 C ATOM 510 ND1 HIS A 37 -6.152 7.339 -1.458 1.00 0.00 N ATOM 511 CD2 HIS A 37 -4.856 8.796 -0.477 1.00 0.00 C ATOM 512 CE1 HIS A 37 -5.979 8.340 -2.303 1.00 0.00 C ATOM 513 NE2 HIS A 37 -5.197 9.237 -1.731 1.00 0.00 N ATOM 0 H HIS A 37 -6.973 4.583 2.680 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.561 6.883 1.123 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.049 7.189 1.744 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.758 5.840 0.664 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.226 9.311 0.233 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.405 8.412 -3.293 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -4.895 10.115 -2.153 1.00 0.00 H new ATOM 522 N PRO A 38 -8.466 4.823 -0.104 1.00 0.00 N ATOM 523 CA PRO A 38 -8.952 3.780 -1.005 1.00 0.00 C ATOM 524 C PRO A 38 -7.917 3.318 -2.031 1.00 0.00 C ATOM 525 O PRO A 38 -7.398 2.203 -1.927 1.00 0.00 O ATOM 526 CB PRO A 38 -10.137 4.469 -1.673 1.00 0.00 C ATOM 527 CG PRO A 38 -10.707 5.347 -0.605 1.00 0.00 C ATOM 528 CD PRO A 38 -9.576 5.682 0.348 1.00 0.00 C ATOM 0 HA PRO A 38 -9.200 2.858 -0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.822 5.051 -2.539 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.871 3.744 -2.025 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.128 6.255 -1.037 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.516 4.839 -0.080 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.310 6.738 0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.849 5.471 1.382 1.00 0.00 H new ATOM 536 N THR A 39 -7.619 4.173 -3.012 1.00 0.00 N ATOM 537 CA THR A 39 -6.641 3.839 -4.052 1.00 0.00 C ATOM 538 C THR A 39 -5.960 5.107 -4.586 1.00 0.00 C ATOM 539 O THR A 39 -5.899 6.119 -3.888 1.00 0.00 O ATOM 540 CB THR A 39 -7.328 3.086 -5.195 1.00 0.00 C ATOM 541 OG1 THR A 39 -8.076 3.976 -6.003 1.00 0.00 O ATOM 542 CG2 THR A 39 -8.268 2.000 -4.716 1.00 0.00 C ATOM 0 H THR A 39 -8.038 5.098 -3.109 1.00 0.00 H new ATOM 0 HA THR A 39 -5.876 3.199 -3.614 1.00 0.00 H new ATOM 0 HB THR A 39 -6.521 2.622 -5.762 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.506 3.477 -6.728 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.721 1.506 -5.575 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.711 1.269 -4.130 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.049 2.442 -4.098 1.00 0.00 H new ATOM 550 N ALA A 40 -5.443 5.053 -5.820 1.00 0.00 N ATOM 551 CA ALA A 40 -4.764 6.217 -6.415 1.00 0.00 C ATOM 552 C ALA A 40 -4.258 5.910 -7.829 1.00 0.00 C ATOM 553 O ALA A 40 -4.180 4.749 -8.230 1.00 0.00 O ATOM 554 CB ALA A 40 -3.603 6.650 -5.529 1.00 0.00 C ATOM 0 H ALA A 40 -5.479 4.229 -6.421 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.489 7.028 -6.487 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.106 7.511 -5.976 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.979 6.920 -4.542 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.892 5.829 -5.434 1.00 0.00 H new ATOM 560 N PRO A 41 -3.903 6.957 -8.603 1.00 0.00 N ATOM 561 CA PRO A 41 -3.399 6.808 -9.975 1.00 0.00 C ATOM 562 C PRO A 41 -1.963 6.286 -10.009 1.00 0.00 C ATOM 563 O PRO A 41 -1.560 5.605 -10.951 1.00 0.00 O ATOM 564 CB PRO A 41 -3.461 8.235 -10.549 1.00 0.00 C ATOM 565 CG PRO A 41 -4.170 9.061 -9.523 1.00 0.00 C ATOM 566 CD PRO A 41 -3.964 8.367 -8.208 1.00 0.00 C ATOM 0 HA PRO A 41 -3.985 6.085 -10.542 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.460 8.623 -10.739 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.995 8.251 -11.499 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.769 10.074 -9.495 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.231 9.144 -9.757 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.047 8.691 -7.717 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.782 8.560 -7.514 1.00 0.00 H new ATOM 574 N TRP A 42 -1.211 6.593 -8.959 1.00 0.00 N ATOM 575 CA TRP A 42 0.172 6.146 -8.832 1.00 0.00 C ATOM 576 C TRP A 42 0.173 4.754 -8.188 1.00 0.00 C ATOM 577 O TRP A 42 0.927 3.866 -8.618 1.00 0.00 O ATOM 578 CB TRP A 42 0.991 7.132 -7.993 1.00 0.00 C ATOM 579 CG TRP A 42 0.529 7.287 -6.576 1.00 0.00 C ATOM 580 CD1 TRP A 42 -0.594 7.929 -6.141 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.199 6.810 -5.405 1.00 0.00 C ATOM 582 NE1 TRP A 42 -0.663 7.879 -4.769 1.00 0.00 N ATOM 583 CE2 TRP A 42 0.426 7.196 -4.295 1.00 0.00 C ATOM 584 CE3 TRP A 42 2.378 6.090 -5.187 1.00 0.00 C ATOM 585 CZ2 TRP A 42 0.796 6.890 -2.989 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.743 5.786 -3.889 1.00 0.00 C ATOM 587 CH2 TRP A 42 1.955 6.186 -2.805 1.00 0.00 C ATOM 0 H TRP A 42 -1.540 7.156 -8.175 1.00 0.00 H new ATOM 0 HA TRP A 42 0.634 6.098 -9.818 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.031 6.806 -7.988 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.965 8.108 -8.477 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.322 8.406 -6.781 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.404 8.284 -4.197 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.992 5.777 -6.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.190 7.197 -2.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.652 5.231 -3.709 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.268 5.934 -1.802 1.00 0.00 H new ATOM 598 N CYS A 43 -0.718 4.539 -7.177 1.00 0.00 N ATOM 599 CA CYS A 43 -0.826 3.223 -6.538 1.00 0.00 C ATOM 600 C CYS A 43 -0.804 2.145 -7.625 1.00 0.00 C ATOM 601 O CYS A 43 0.075 1.289 -7.639 1.00 0.00 O ATOM 602 CB CYS A 43 -2.142 3.129 -5.767 1.00 0.00 C ATOM 603 SG CYS A 43 -1.968 2.509 -4.064 1.00 0.00 S ATOM 0 H CYS A 43 -1.350 5.248 -6.805 1.00 0.00 H new ATOM 0 HA CYS A 43 0.006 3.081 -5.848 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.603 4.116 -5.737 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.823 2.475 -6.312 1.00 0.00 H new ATOM 608 N ARG A 44 -1.767 2.218 -8.566 1.00 0.00 N ATOM 609 CA ARG A 44 -1.826 1.260 -9.667 1.00 0.00 C ATOM 610 C ARG A 44 -0.701 1.543 -10.680 1.00 0.00 C ATOM 611 O ARG A 44 -0.184 0.609 -11.293 1.00 0.00 O ATOM 612 CB ARG A 44 -3.184 1.353 -10.366 1.00 0.00 C ATOM 613 CG ARG A 44 -3.849 0.003 -10.584 1.00 0.00 C ATOM 614 CD ARG A 44 -5.364 0.108 -10.519 1.00 0.00 C ATOM 615 NE ARG A 44 -5.939 -0.851 -9.579 1.00 0.00 N ATOM 616 CZ ARG A 44 -5.819 -0.757 -8.257 1.00 0.00 C ATOM 617 NH1 ARG A 44 -5.146 0.250 -7.714 1.00 0.00 N ATOM 618 NH2 ARG A 44 -6.373 -1.673 -7.474 1.00 0.00 N ATOM 0 H ARG A 44 -2.502 2.925 -8.579 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.696 0.255 -9.264 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.846 1.984 -9.773 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.054 1.845 -11.330 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.553 -0.397 -11.554 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.500 -0.701 -9.829 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -5.645 1.119 -10.223 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.782 -0.062 -11.511 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.463 -1.639 -9.958 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.717 0.957 -8.311 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.058 0.316 -6.700 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.891 -2.450 -7.885 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.281 -1.601 -6.461 1.00 0.00 H new ATOM 632 N GLU A 45 -0.316 2.835 -10.867 1.00 0.00 N ATOM 633 CA GLU A 45 0.758 3.175 -11.828 1.00 0.00 C ATOM 634 C GLU A 45 1.912 2.153 -11.793 1.00 0.00 C ATOM 635 O GLU A 45 2.394 1.760 -12.856 1.00 0.00 O ATOM 636 CB GLU A 45 1.310 4.571 -11.537 1.00 0.00 C ATOM 637 CG GLU A 45 2.408 5.005 -12.495 1.00 0.00 C ATOM 638 CD GLU A 45 3.590 5.633 -11.783 1.00 0.00 C ATOM 639 OE1 GLU A 45 3.930 5.168 -10.674 1.00 0.00 O ATOM 640 OE2 GLU A 45 4.176 6.588 -12.333 1.00 0.00 O ATOM 0 H GLU A 45 -0.722 3.633 -10.379 1.00 0.00 H new ATOM 0 HA GLU A 45 0.314 3.151 -12.823 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.494 5.292 -11.583 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.698 4.594 -10.519 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.750 4.141 -13.065 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.999 5.718 -13.211 1.00 0.00 H new ATOM 647 N GLY A 46 2.367 1.696 -10.599 1.00 0.00 N ATOM 648 CA GLY A 46 3.455 0.714 -10.603 1.00 0.00 C ATOM 649 C GLY A 46 3.342 -0.276 -9.470 1.00 0.00 C ATOM 650 O GLY A 46 4.312 -0.960 -9.144 1.00 0.00 O ATOM 0 H GLY A 46 2.018 1.975 -9.682 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.453 0.178 -11.552 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.410 1.234 -10.533 1.00 0.00 H new ATOM 654 N ALA A 47 2.161 -0.353 -8.859 1.00 0.00 N ATOM 655 CA ALA A 47 1.949 -1.273 -7.747 1.00 0.00 C ATOM 656 C ALA A 47 2.364 -2.682 -8.076 1.00 0.00 C ATOM 657 O ALA A 47 1.561 -3.499 -8.522 1.00 0.00 O ATOM 658 CB ALA A 47 0.504 -1.249 -7.283 1.00 0.00 C ATOM 0 H ALA A 47 1.345 0.205 -9.113 1.00 0.00 H new ATOM 0 HA ALA A 47 2.587 -0.925 -6.935 1.00 0.00 H new ATOM 0 HB1 ALA A 47 0.377 -1.945 -6.454 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.244 -0.242 -6.956 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.147 -1.543 -8.106 1.00 0.00 H new ATOM 664 N VAL A 48 3.619 -2.959 -7.778 1.00 0.00 N ATOM 665 CA VAL A 48 4.181 -4.306 -7.945 1.00 0.00 C ATOM 666 C VAL A 48 3.465 -5.248 -6.948 1.00 0.00 C ATOM 667 O VAL A 48 4.109 -5.965 -6.182 1.00 0.00 O ATOM 668 CB VAL A 48 5.695 -4.311 -7.642 1.00 0.00 C ATOM 669 CG1 VAL A 48 5.967 -3.784 -6.241 1.00 0.00 C ATOM 670 CG2 VAL A 48 6.274 -5.708 -7.816 1.00 0.00 C ATOM 0 H VAL A 48 4.280 -2.272 -7.416 1.00 0.00 H new ATOM 0 HA VAL A 48 4.035 -4.635 -8.974 1.00 0.00 H new ATOM 0 HB VAL A 48 6.187 -3.648 -8.354 1.00 0.00 H new ATOM 0 HG11 VAL A 48 7.040 -3.797 -6.049 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.596 -2.763 -6.158 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.461 -4.415 -5.510 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.342 -5.689 -7.598 1.00 0.00 H new ATOM 0 HG22 VAL A 48 5.776 -6.396 -7.133 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.119 -6.041 -8.842 1.00 0.00 H new ATOM 680 N GLU A 49 2.119 -5.192 -6.947 1.00 0.00 N ATOM 681 CA GLU A 49 1.257 -5.979 -6.037 1.00 0.00 C ATOM 682 C GLU A 49 1.872 -7.282 -5.548 1.00 0.00 C ATOM 683 O GLU A 49 2.114 -8.213 -6.315 1.00 0.00 O ATOM 684 CB GLU A 49 -0.076 -6.246 -6.738 1.00 0.00 C ATOM 685 CG GLU A 49 -0.961 -7.278 -6.061 1.00 0.00 C ATOM 686 CD GLU A 49 -1.007 -8.596 -6.813 1.00 0.00 C ATOM 687 OE1 GLU A 49 0.062 -9.076 -7.241 1.00 0.00 O ATOM 688 OE2 GLU A 49 -2.116 -9.146 -6.976 1.00 0.00 O ATOM 0 H GLU A 49 1.592 -4.594 -7.583 1.00 0.00 H new ATOM 0 HA GLU A 49 1.119 -5.381 -5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.626 -5.308 -6.809 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.126 -6.575 -7.757 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.597 -7.455 -5.049 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.972 -6.880 -5.971 1.00 0.00 H new ATOM 695 N TRP A 50 2.064 -7.335 -4.233 1.00 0.00 N ATOM 696 CA TRP A 50 2.585 -8.529 -3.572 1.00 0.00 C ATOM 697 C TRP A 50 1.602 -9.022 -2.515 1.00 0.00 C ATOM 698 O TRP A 50 1.806 -8.867 -1.311 1.00 0.00 O ATOM 699 CB TRP A 50 3.975 -8.310 -2.982 1.00 0.00 C ATOM 700 CG TRP A 50 4.106 -7.353 -1.815 1.00 0.00 C ATOM 701 CD1 TRP A 50 5.269 -7.124 -1.133 1.00 0.00 C ATOM 702 CD2 TRP A 50 3.109 -6.507 -1.184 1.00 0.00 C ATOM 703 NE1 TRP A 50 5.073 -6.209 -0.135 1.00 0.00 N ATOM 704 CE2 TRP A 50 3.766 -5.814 -0.141 1.00 0.00 C ATOM 705 CE3 TRP A 50 1.741 -6.257 -1.381 1.00 0.00 C ATOM 706 CZ2 TRP A 50 3.113 -4.905 0.687 1.00 0.00 C ATOM 707 CZ3 TRP A 50 1.100 -5.350 -0.551 1.00 0.00 C ATOM 708 CH2 TRP A 50 1.786 -4.687 0.467 1.00 0.00 C ATOM 0 H TRP A 50 1.865 -6.560 -3.600 1.00 0.00 H new ATOM 0 HA TRP A 50 2.694 -9.302 -4.332 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.360 -9.279 -2.665 1.00 0.00 H new ATOM 0 HB3 TRP A 50 4.625 -7.954 -3.781 1.00 0.00 H new ATOM 0 HD1 TRP A 50 6.213 -7.600 -1.352 1.00 0.00 H new ATOM 0 HE1 TRP A 50 5.789 -5.875 0.510 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.198 -6.763 -2.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 3.640 -4.390 1.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.048 -5.153 -0.695 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.254 -3.986 1.094 1.00 0.00 H new ATOM 719 N VAL A 51 0.525 -9.611 -3.010 1.00 0.00 N ATOM 720 CA VAL A 51 -0.550 -10.136 -2.199 1.00 0.00 C ATOM 721 C VAL A 51 -0.095 -11.185 -1.175 1.00 0.00 C ATOM 722 O VAL A 51 -0.606 -11.196 -0.062 1.00 0.00 O ATOM 723 CB VAL A 51 -1.659 -10.698 -3.120 1.00 0.00 C ATOM 724 CG1 VAL A 51 -2.098 -9.652 -4.129 1.00 0.00 C ATOM 725 CG2 VAL A 51 -1.195 -11.960 -3.834 1.00 0.00 C ATOM 0 H VAL A 51 0.375 -9.738 -4.011 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.941 -9.309 -1.607 1.00 0.00 H new ATOM 0 HB VAL A 51 -2.512 -10.958 -2.493 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.878 -10.067 -4.767 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -2.485 -8.779 -3.603 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.246 -9.358 -4.742 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.996 -12.331 -4.474 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.320 -11.733 -4.443 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.937 -12.721 -3.097 1.00 0.00 H new ATOM 735 N PRO A 52 0.852 -12.085 -1.501 1.00 0.00 N ATOM 736 CA PRO A 52 1.303 -13.108 -0.547 1.00 0.00 C ATOM 737 C PRO A 52 1.723 -12.536 0.814 1.00 0.00 C ATOM 738 O PRO A 52 2.913 -12.429 1.107 1.00 0.00 O ATOM 739 CB PRO A 52 2.507 -13.762 -1.247 1.00 0.00 C ATOM 740 CG PRO A 52 2.844 -12.860 -2.387 1.00 0.00 C ATOM 741 CD PRO A 52 1.554 -12.211 -2.789 1.00 0.00 C ATOM 0 HA PRO A 52 0.495 -13.802 -0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 52 3.351 -13.863 -0.564 1.00 0.00 H new ATOM 0 HB3 PRO A 52 2.260 -14.764 -1.599 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.581 -12.114 -2.091 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.274 -13.422 -3.216 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.716 -11.242 -3.260 1.00 0.00 H new ATOM 0 HD3 PRO A 52 0.995 -12.821 -3.499 1.00 0.00 H new ATOM 749 N TYR A 53 0.740 -12.194 1.653 1.00 0.00 N ATOM 750 CA TYR A 53 1.017 -11.665 2.987 1.00 0.00 C ATOM 751 C TYR A 53 0.357 -12.568 4.029 1.00 0.00 C ATOM 752 O TYR A 53 -0.803 -12.953 3.881 1.00 0.00 O ATOM 753 CB TYR A 53 0.514 -10.218 3.100 1.00 0.00 C ATOM 754 CG TYR A 53 0.911 -9.507 4.378 1.00 0.00 C ATOM 755 CD1 TYR A 53 2.228 -9.128 4.616 1.00 0.00 C ATOM 756 CD2 TYR A 53 -0.041 -9.203 5.341 1.00 0.00 C ATOM 757 CE1 TYR A 53 2.581 -8.468 5.782 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.304 -8.544 6.506 1.00 0.00 C ATOM 759 CZ TYR A 53 1.615 -8.180 6.721 1.00 0.00 C ATOM 760 OH TYR A 53 1.961 -7.524 7.880 1.00 0.00 O ATOM 0 H TYR A 53 -0.252 -12.275 1.430 1.00 0.00 H new ATOM 0 HA TYR A 53 2.092 -11.653 3.166 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.893 -9.649 2.251 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.573 -10.219 3.024 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.987 -9.352 3.881 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.070 -9.487 5.177 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.608 -8.181 5.954 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -0.451 -8.316 7.244 1.00 0.00 H new ATOM 0 HH TYR A 53 1.163 -7.397 8.435 1.00 0.00 H new ATOM 770 N SER A 54 1.106 -12.926 5.067 1.00 0.00 N ATOM 771 CA SER A 54 0.588 -13.820 6.125 1.00 0.00 C ATOM 772 C SER A 54 -0.829 -13.413 6.572 1.00 0.00 C ATOM 773 O SER A 54 -1.757 -14.217 6.476 1.00 0.00 O ATOM 774 CB SER A 54 1.530 -13.805 7.330 1.00 0.00 C ATOM 775 OG SER A 54 2.760 -14.438 7.024 1.00 0.00 O ATOM 0 H SER A 54 2.068 -12.619 5.208 1.00 0.00 H new ATOM 0 HA SER A 54 0.535 -14.826 5.710 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.714 -12.776 7.639 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.057 -14.311 8.172 1.00 0.00 H new ATOM 0 HG SER A 54 3.345 -14.414 7.810 1.00 0.00 H new ATOM 781 N THR A 55 -1.007 -12.173 7.066 1.00 0.00 N ATOM 782 CA THR A 55 -2.331 -11.725 7.518 1.00 0.00 C ATOM 783 C THR A 55 -3.363 -11.723 6.368 1.00 0.00 C ATOM 784 O THR A 55 -4.551 -11.919 6.623 1.00 0.00 O ATOM 785 CB THR A 55 -2.225 -10.316 8.103 1.00 0.00 C ATOM 786 OG1 THR A 55 -1.286 -10.283 9.163 1.00 0.00 O ATOM 787 CG2 THR A 55 -3.539 -9.789 8.639 1.00 0.00 C ATOM 0 H THR A 55 -0.266 -11.479 7.160 1.00 0.00 H new ATOM 0 HA THR A 55 -2.675 -12.426 8.278 1.00 0.00 H new ATOM 0 HB THR A 55 -1.909 -9.683 7.274 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.231 -9.373 9.523 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.393 -8.786 9.039 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.273 -9.755 7.834 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.899 -10.446 9.431 1.00 0.00 H new ATOM 795 N GLY A 56 -2.937 -11.486 5.102 1.00 0.00 N ATOM 796 CA GLY A 56 -3.915 -11.462 4.008 1.00 0.00 C ATOM 797 C GLY A 56 -3.247 -11.204 2.646 1.00 0.00 C ATOM 798 O GLY A 56 -2.022 -11.325 2.548 1.00 0.00 O ATOM 0 H GLY A 56 -1.969 -11.317 4.830 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.448 -12.412 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.657 -10.687 4.201 1.00 0.00 H new ATOM 802 N GLN A 57 -4.000 -10.865 1.571 1.00 0.00 N ATOM 803 CA GLN A 57 -3.345 -10.622 0.285 1.00 0.00 C ATOM 804 C GLN A 57 -3.410 -9.137 -0.063 1.00 0.00 C ATOM 805 O GLN A 57 -4.476 -8.539 -0.003 1.00 0.00 O ATOM 806 CB GLN A 57 -3.981 -11.481 -0.807 1.00 0.00 C ATOM 807 CG GLN A 57 -3.080 -12.620 -1.269 1.00 0.00 C ATOM 808 CD GLN A 57 -3.717 -13.462 -2.357 1.00 0.00 C ATOM 809 OE1 GLN A 57 -3.845 -13.025 -3.501 1.00 0.00 O ATOM 810 NE2 GLN A 57 -4.122 -14.677 -2.005 1.00 0.00 N ATOM 0 H GLN A 57 -5.015 -10.760 1.574 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.295 -10.905 0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.919 -11.895 -0.436 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.227 -10.850 -1.661 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.140 -12.209 -1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -2.838 -13.256 -0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.996 -14.998 -1.045 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.559 -15.289 -2.694 1.00 0.00 H new ATOM 819 N CYS A 58 -2.265 -8.521 -0.381 1.00 0.00 N ATOM 820 CA CYS A 58 -2.260 -7.084 -0.670 1.00 0.00 C ATOM 821 C CYS A 58 -1.498 -6.695 -1.966 1.00 0.00 C ATOM 822 O CYS A 58 -1.085 -7.560 -2.748 1.00 0.00 O ATOM 823 CB CYS A 58 -1.650 -6.344 0.527 1.00 0.00 C ATOM 824 SG CYS A 58 -2.284 -6.869 2.152 1.00 0.00 S ATOM 0 H CYS A 58 -1.356 -8.979 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.297 -6.794 -0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.569 -6.485 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.834 -5.276 0.408 1.00 0.00 H new ATOM 829 N ARG A 59 -1.309 -5.363 -2.177 1.00 0.00 N ATOM 830 CA ARG A 59 -0.605 -4.841 -3.354 1.00 0.00 C ATOM 831 C ARG A 59 0.285 -3.665 -2.931 1.00 0.00 C ATOM 832 O ARG A 59 -0.148 -2.821 -2.148 1.00 0.00 O ATOM 833 CB ARG A 59 -1.627 -4.397 -4.408 1.00 0.00 C ATOM 834 CG ARG A 59 -1.115 -3.342 -5.377 1.00 0.00 C ATOM 835 CD ARG A 59 -2.044 -3.171 -6.574 1.00 0.00 C ATOM 836 NE ARG A 59 -3.437 -3.479 -6.250 1.00 0.00 N ATOM 837 CZ ARG A 59 -4.339 -3.875 -7.147 1.00 0.00 C ATOM 838 NH1 ARG A 59 -4.006 -3.996 -8.427 1.00 0.00 N ATOM 839 NH2 ARG A 59 -5.578 -4.147 -6.763 1.00 0.00 N ATOM 0 H ARG A 59 -1.640 -4.640 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 59 0.024 -5.619 -3.788 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.946 -5.270 -4.977 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.509 -4.008 -3.899 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.014 -2.390 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -0.121 -3.621 -5.726 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.977 -2.146 -6.938 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.711 -3.820 -7.384 1.00 0.00 H new ATOM 0 HE ARG A 59 -3.736 -3.385 -5.279 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.055 -3.785 -8.729 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -4.702 -4.300 -9.108 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -5.840 -4.053 -5.782 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -6.270 -4.450 -7.449 1.00 0.00 H new ATOM 853 N THR A 60 1.535 -3.632 -3.413 1.00 0.00 N ATOM 854 CA THR A 60 2.479 -2.570 -3.015 1.00 0.00 C ATOM 855 C THR A 60 3.002 -1.694 -4.163 1.00 0.00 C ATOM 856 O THR A 60 3.438 -2.193 -5.200 1.00 0.00 O ATOM 857 CB THR A 60 3.673 -3.203 -2.302 1.00 0.00 C ATOM 858 OG1 THR A 60 4.575 -2.207 -1.854 1.00 0.00 O ATOM 859 CG2 THR A 60 4.448 -4.167 -3.173 1.00 0.00 C ATOM 0 H THR A 60 1.915 -4.315 -4.069 1.00 0.00 H new ATOM 0 HA THR A 60 1.910 -1.905 -2.365 1.00 0.00 H new ATOM 0 HB THR A 60 3.249 -3.757 -1.464 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.233 -1.803 -1.029 1.00 0.00 H new ATOM 0 HG21 THR A 60 5.282 -4.580 -2.606 1.00 0.00 H new ATOM 0 HG22 THR A 60 3.791 -4.976 -3.494 1.00 0.00 H new ATOM 0 HG23 THR A 60 4.830 -3.641 -4.048 1.00 0.00 H new ATOM 867 N THR A 61 3.015 -0.373 -3.914 1.00 0.00 N ATOM 868 CA THR A 61 3.555 0.614 -4.863 1.00 0.00 C ATOM 869 C THR A 61 4.435 1.619 -4.069 1.00 0.00 C ATOM 870 O THR A 61 4.339 1.651 -2.842 1.00 0.00 O ATOM 871 CB THR A 61 2.425 1.357 -5.615 1.00 0.00 C ATOM 872 OG1 THR A 61 2.393 0.968 -6.964 1.00 0.00 O ATOM 873 CG2 THR A 61 2.545 2.864 -5.634 1.00 0.00 C ATOM 0 H THR A 61 2.653 0.038 -3.054 1.00 0.00 H new ATOM 0 HA THR A 61 4.152 0.101 -5.617 1.00 0.00 H new ATOM 0 HB THR A 61 1.528 1.084 -5.060 1.00 0.00 H new ATOM 0 HG1 THR A 61 1.648 1.417 -7.416 1.00 0.00 H new ATOM 0 HG21 THR A 61 1.706 3.289 -6.185 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.537 3.243 -4.612 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.479 3.149 -6.119 1.00 0.00 H new ATOM 881 N CYS A 62 5.273 2.452 -4.731 1.00 0.00 N ATOM 882 CA CYS A 62 6.105 3.416 -4.000 1.00 0.00 C ATOM 883 C CYS A 62 6.500 4.580 -4.907 1.00 0.00 C ATOM 884 O CYS A 62 6.568 4.430 -6.127 1.00 0.00 O ATOM 885 CB CYS A 62 7.365 2.734 -3.455 1.00 0.00 C ATOM 886 SG CYS A 62 7.061 1.584 -2.071 1.00 0.00 S ATOM 0 H CYS A 62 5.385 2.472 -5.745 1.00 0.00 H new ATOM 0 HA CYS A 62 5.521 3.802 -3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.847 2.188 -4.266 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.066 3.502 -3.126 1.00 0.00 H new ATOM 891 N ILE A 63 6.758 5.741 -4.308 1.00 0.00 N ATOM 892 CA ILE A 63 7.141 6.924 -5.073 1.00 0.00 C ATOM 893 C ILE A 63 8.075 7.833 -4.274 1.00 0.00 C ATOM 894 O ILE A 63 7.851 8.077 -3.089 1.00 0.00 O ATOM 895 CB ILE A 63 5.908 7.743 -5.497 1.00 0.00 C ATOM 896 CG1 ILE A 63 5.057 8.085 -4.270 1.00 0.00 C ATOM 897 CG2 ILE A 63 5.093 6.980 -6.532 1.00 0.00 C ATOM 898 CD1 ILE A 63 3.760 8.792 -4.604 1.00 0.00 C ATOM 0 H ILE A 63 6.709 5.887 -3.300 1.00 0.00 H new ATOM 0 HA ILE A 63 7.661 6.561 -5.960 1.00 0.00 H new ATOM 0 HB ILE A 63 6.242 8.675 -5.953 1.00 0.00 H new ATOM 0 HG12 ILE A 63 4.830 7.166 -3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.641 8.715 -3.598 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.225 7.573 -6.821 1.00 0.00 H new ATOM 0 HG22 ILE A 63 5.709 6.787 -7.410 1.00 0.00 H new ATOM 0 HG23 ILE A 63 4.760 6.033 -6.107 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.212 9.001 -3.685 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.978 9.728 -5.118 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.155 8.156 -5.250 1.00 0.00 H new ATOM 910 N PRO A 64 9.136 8.352 -4.918 1.00 0.00 N ATOM 911 CA PRO A 64 10.100 9.238 -4.273 1.00 0.00 C ATOM 912 C PRO A 64 9.688 10.705 -4.363 1.00 0.00 C ATOM 913 O PRO A 64 9.290 11.182 -5.426 1.00 0.00 O ATOM 914 CB PRO A 64 11.363 8.988 -5.088 1.00 0.00 C ATOM 915 CG PRO A 64 10.867 8.720 -6.471 1.00 0.00 C ATOM 916 CD PRO A 64 9.486 8.119 -6.333 1.00 0.00 C ATOM 0 HA PRO A 64 10.205 9.042 -3.206 1.00 0.00 H new ATOM 0 HB2 PRO A 64 12.028 9.851 -5.065 1.00 0.00 H new ATOM 0 HB3 PRO A 64 11.927 8.141 -4.697 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.831 9.641 -7.054 1.00 0.00 H new ATOM 0 HG3 PRO A 64 11.535 8.037 -6.995 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.773 8.598 -7.005 1.00 0.00 H new ATOM 0 HD3 PRO A 64 9.487 7.056 -6.574 1.00 0.00 H new ATOM 924 N TYR A 65 9.789 11.418 -3.246 1.00 0.00 N ATOM 925 CA TYR A 65 9.430 12.828 -3.207 1.00 0.00 C ATOM 926 C TYR A 65 10.405 13.596 -2.312 1.00 0.00 C ATOM 927 O TYR A 65 11.579 13.240 -2.217 1.00 0.00 O ATOM 928 CB TYR A 65 7.980 12.987 -2.723 1.00 0.00 C ATOM 929 CG TYR A 65 7.792 12.808 -1.230 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.303 11.698 -0.568 1.00 0.00 C ATOM 931 CD2 TYR A 65 7.100 13.754 -0.484 1.00 0.00 C ATOM 932 CE1 TYR A 65 8.129 11.537 0.794 1.00 0.00 C ATOM 933 CE2 TYR A 65 6.922 13.599 0.877 1.00 0.00 C ATOM 934 CZ TYR A 65 7.438 12.489 1.511 1.00 0.00 C ATOM 935 OH TYR A 65 7.263 12.332 2.867 1.00 0.00 O ATOM 0 H TYR A 65 10.117 11.041 -2.357 1.00 0.00 H new ATOM 0 HA TYR A 65 9.499 13.246 -4.211 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.623 13.977 -3.005 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.355 12.262 -3.244 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.845 10.949 -1.127 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.694 14.625 -0.977 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.533 10.669 1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.381 14.344 1.442 1.00 0.00 H new ATOM 0 HH TYR A 65 6.756 13.092 3.221 1.00 0.00 H new