USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 329 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 10 CYS SG : rot 163:sc= 0.483 USER MOD Set 1.2: A 13 CYS SG : rot -54:sc= -1.4 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.34 X(o=-4.9,f=-5.4) USER MOD Set 1.4: A 38 CYS SG : rot 134:sc= -2.67 USER MOD Set 2.1: A 27 CYS SG : rot 56:sc= 2.66 USER MOD Set 2.2: A 30 CYS SG : rot -50:sc= -1.21! USER MOD Set 2.3: A 51 CYS SG : rot -126:sc= -1.23! USER MOD Set 2.4: A 54 CYS SG : rot 152:sc= -0.479 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.394 USER MOD Single : A 19 GLN : amide:sc= -0.169 K(o=-0.17,f=-2.2!) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.23 K(o=-0.23,f=-0.97) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.102 X(o=0.1,f=0) USER MOD Single : A 36 GLN : amide:sc= -5.54! C(o=-5.5!,f=-15!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.01) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -5.215 8.200 0.523 1.00 1.36 N ATOM 107 CA ALA A 8 -6.106 7.354 1.314 1.00 1.52 C ATOM 108 C ALA A 8 -7.211 6.738 0.448 1.00 1.56 C ATOM 109 O ALA A 8 -8.355 6.601 0.886 1.00 1.92 O ATOM 110 CB ALA A 8 -6.703 8.154 2.464 1.00 1.86 C ATOM 0 HA ALA A 8 -5.518 6.533 1.724 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -7.365 7.514 3.047 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.902 8.525 3.103 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -7.270 8.996 2.066 1.00 1.86 H new ATOM 116 N VAL A 9 -6.855 6.360 -0.781 1.00 1.42 N ATOM 117 CA VAL A 9 -7.802 5.752 -1.711 1.00 1.48 C ATOM 118 C VAL A 9 -7.146 4.607 -2.477 1.00 1.38 C ATOM 119 O VAL A 9 -6.075 4.777 -3.063 1.00 1.50 O ATOM 120 CB VAL A 9 -8.361 6.784 -2.718 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.291 7.770 -2.023 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.231 7.520 -3.431 1.00 1.71 C ATOM 0 H VAL A 9 -5.912 6.466 -1.155 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.630 5.367 -1.115 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.937 6.242 -3.468 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.672 8.486 -2.751 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -10.125 7.230 -1.575 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.743 8.301 -1.245 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -7.652 8.240 -4.133 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.618 8.044 -2.697 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.614 6.803 -3.972 1.00 1.71 H new ATOM 132 N CYS A 10 -7.786 3.437 -2.463 1.00 1.22 N ATOM 133 CA CYS A 10 -7.257 2.261 -3.150 1.00 1.15 C ATOM 134 C CYS A 10 -7.157 2.505 -4.658 1.00 1.28 C ATOM 135 O CYS A 10 -7.862 3.348 -5.208 1.00 1.45 O ATOM 136 CB CYS A 10 -8.136 1.044 -2.851 1.00 1.07 C ATOM 137 SG CYS A 10 -7.739 -0.436 -3.832 1.00 1.15 S ATOM 0 H CYS A 10 -8.672 3.280 -1.983 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.250 2.065 -2.781 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.045 0.798 -1.793 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.178 1.312 -3.028 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.262 -1.484 -3.268 1.00 1.15 H new ATOM 142 N SER A 11 -6.255 1.776 -5.316 1.00 1.24 N ATOM 143 CA SER A 11 -6.044 1.928 -6.757 1.00 1.40 C ATOM 144 C SER A 11 -6.714 0.813 -7.567 1.00 1.40 C ATOM 145 O SER A 11 -7.118 1.037 -8.707 1.00 1.56 O ATOM 146 CB SER A 11 -4.544 1.958 -7.068 1.00 1.47 C ATOM 147 OG SER A 11 -4.244 2.931 -8.055 1.00 1.98 O ATOM 0 H SER A 11 -5.659 1.075 -4.875 1.00 1.24 H new ATOM 0 HA SER A 11 -6.506 2.871 -7.050 1.00 1.40 H new ATOM 0 HB2 SER A 11 -3.986 2.176 -6.158 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.222 0.975 -7.413 1.00 1.47 H new ATOM 0 HG SER A 11 -3.280 2.930 -8.233 1.00 1.98 H new ATOM 153 N ILE A 12 -6.825 -0.387 -6.987 1.00 1.28 N ATOM 154 CA ILE A 12 -7.439 -1.512 -7.688 1.00 1.31 C ATOM 155 C ILE A 12 -8.949 -1.322 -7.823 1.00 1.40 C ATOM 156 O ILE A 12 -9.544 -1.725 -8.824 1.00 1.61 O ATOM 157 CB ILE A 12 -7.158 -2.854 -6.962 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.745 -3.348 -7.284 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.190 -3.910 -7.348 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.757 -3.145 -6.154 1.00 1.25 C ATOM 0 H ILE A 12 -6.500 -0.600 -6.044 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.992 -1.546 -8.681 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.234 -2.682 -5.888 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.788 -4.409 -7.531 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.381 -2.829 -8.171 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.971 -4.841 -6.826 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.186 -3.564 -7.071 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.152 -4.080 -8.424 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.778 -3.519 -6.455 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.684 -2.083 -5.921 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.097 -3.687 -5.272 1.00 1.25 H new ATOM 172 N CYS A 13 -9.566 -0.737 -6.800 1.00 1.32 N ATOM 173 CA CYS A 13 -11.009 -0.531 -6.795 1.00 1.45 C ATOM 174 C CYS A 13 -11.402 0.934 -6.547 1.00 1.60 C ATOM 175 O CYS A 13 -12.590 1.257 -6.501 1.00 1.99 O ATOM 176 CB CYS A 13 -11.636 -1.443 -5.739 1.00 1.73 C ATOM 177 SG CYS A 13 -11.442 -0.856 -4.024 1.00 1.95 S ATOM 0 H CYS A 13 -9.089 -0.398 -5.965 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.388 -0.783 -7.786 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.699 -1.551 -5.955 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.191 -2.435 -5.823 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.184 -0.634 -3.781 1.00 1.95 H new ATOM 182 N MET A 14 -10.410 1.819 -6.395 1.00 1.69 N ATOM 183 CA MET A 14 -10.669 3.245 -6.160 1.00 2.17 C ATOM 184 C MET A 14 -11.567 3.464 -4.936 1.00 2.06 C ATOM 185 O MET A 14 -12.367 4.404 -4.905 1.00 2.62 O ATOM 186 CB MET A 14 -11.303 3.885 -7.400 1.00 2.86 C ATOM 187 CG MET A 14 -10.404 3.868 -8.626 1.00 3.62 C ATOM 188 SD MET A 14 -10.502 5.395 -9.581 1.00 4.59 S ATOM 189 CE MET A 14 -8.787 5.616 -10.054 1.00 5.20 C ATOM 0 H MET A 14 -9.421 1.573 -6.430 1.00 1.69 H new ATOM 0 HA MET A 14 -9.710 3.724 -5.961 1.00 2.17 H new ATOM 0 HB2 MET A 14 -12.230 3.362 -7.634 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.568 4.917 -7.170 1.00 2.86 H new ATOM 0 HG2 MET A 14 -9.373 3.705 -8.313 1.00 3.62 H new ATOM 0 HG3 MET A 14 -10.680 3.028 -9.263 1.00 3.62 H new ATOM 0 HE1 MET A 14 -8.688 6.522 -10.651 1.00 5.20 H new ATOM 0 HE2 MET A 14 -8.171 5.702 -9.159 1.00 5.20 H new ATOM 0 HE3 MET A 14 -8.458 4.758 -10.640 1.00 5.20 H new ATOM 199 N ASP A 15 -11.428 2.601 -3.929 1.00 1.75 N ATOM 200 CA ASP A 15 -12.223 2.708 -2.708 1.00 1.84 C ATOM 201 C ASP A 15 -11.321 2.915 -1.494 1.00 1.75 C ATOM 202 O ASP A 15 -10.474 2.073 -1.190 1.00 2.34 O ATOM 203 CB ASP A 15 -13.079 1.451 -2.513 1.00 2.15 C ATOM 204 CG ASP A 15 -14.321 1.709 -1.677 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.221 2.442 -0.671 1.00 2.91 O ATOM 206 OD2 ASP A 15 -15.392 1.172 -2.028 1.00 3.12 O ATOM 0 H ASP A 15 -10.772 1.820 -3.936 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.881 3.572 -2.807 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.376 1.065 -3.488 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.478 0.678 -2.034 1.00 2.15 H new ATOM 211 N GLY A 16 -11.511 4.037 -0.803 1.00 1.75 N ATOM 212 CA GLY A 16 -10.711 4.334 0.371 1.00 1.76 C ATOM 213 C GLY A 16 -11.410 3.943 1.659 1.00 1.79 C ATOM 214 O GLY A 16 -11.574 4.770 2.557 1.00 2.31 O ATOM 0 H GLY A 16 -12.206 4.746 -1.037 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.760 3.807 0.302 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.484 5.400 0.393 1.00 1.76 H new ATOM 218 N GLU A 17 -11.827 2.679 1.746 1.00 1.63 N ATOM 219 CA GLU A 17 -12.518 2.178 2.930 1.00 1.86 C ATOM 220 C GLU A 17 -11.728 1.053 3.595 1.00 2.02 C ATOM 221 O GLU A 17 -11.796 -0.101 3.170 1.00 2.77 O ATOM 222 CB GLU A 17 -13.917 1.681 2.557 1.00 2.00 C ATOM 223 CG GLU A 17 -14.960 2.785 2.491 1.00 2.22 C ATOM 224 CD GLU A 17 -16.364 2.247 2.295 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.780 2.083 1.130 1.00 3.35 O ATOM 226 OE2 GLU A 17 -17.047 1.988 3.309 1.00 3.24 O ATOM 0 H GLU A 17 -11.697 1.985 1.010 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.606 3.001 3.640 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.869 1.180 1.590 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.235 0.936 3.287 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.924 3.370 3.410 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -14.716 3.462 1.672 1.00 2.22 H new ATOM 233 N SER A 18 -10.981 1.397 4.645 1.00 1.91 N ATOM 234 CA SER A 18 -10.181 0.414 5.372 1.00 2.27 C ATOM 235 C SER A 18 -11.077 -0.493 6.215 1.00 2.49 C ATOM 236 O SER A 18 -11.545 -0.100 7.288 1.00 3.16 O ATOM 237 CB SER A 18 -9.147 1.112 6.260 1.00 2.71 C ATOM 238 OG SER A 18 -7.931 0.383 6.293 1.00 3.39 O ATOM 0 H SER A 18 -10.914 2.347 5.009 1.00 1.91 H new ATOM 0 HA SER A 18 -9.654 -0.201 4.643 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.962 2.119 5.886 1.00 2.71 H new ATOM 0 HB3 SER A 18 -9.541 1.215 7.271 1.00 2.71 H new ATOM 0 HG SER A 18 -7.286 0.849 6.865 1.00 3.39 H new ATOM 244 N GLN A 19 -11.313 -1.707 5.719 1.00 2.13 N ATOM 245 CA GLN A 19 -12.155 -2.678 6.413 1.00 2.49 C ATOM 246 C GLN A 19 -11.374 -3.953 6.726 1.00 2.28 C ATOM 247 O GLN A 19 -10.323 -4.202 6.139 1.00 2.07 O ATOM 248 CB GLN A 19 -13.381 -3.011 5.559 1.00 2.82 C ATOM 249 CG GLN A 19 -14.571 -2.095 5.812 1.00 3.40 C ATOM 250 CD GLN A 19 -15.569 -2.681 6.795 1.00 4.01 C ATOM 251 OE1 GLN A 19 -15.584 -3.888 7.040 1.00 4.50 O ATOM 252 NE2 GLN A 19 -16.412 -1.828 7.365 1.00 4.46 N ATOM 0 H GLN A 19 -10.930 -2.042 4.835 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.481 -2.237 7.355 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.106 -2.952 4.506 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.679 -4.041 5.753 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.212 -1.139 6.193 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -15.075 -1.893 4.867 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -16.367 -0.835 7.135 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -17.105 -2.165 8.033 1.00 4.46 H new ATOM 261 N ASN A 20 -11.892 -4.759 7.655 1.00 2.65 N ATOM 262 CA ASN A 20 -11.234 -6.011 8.043 1.00 2.67 C ATOM 263 C ASN A 20 -11.041 -6.930 6.837 1.00 2.02 C ATOM 264 O ASN A 20 -9.929 -7.392 6.578 1.00 2.36 O ATOM 265 CB ASN A 20 -12.049 -6.733 9.122 1.00 3.28 C ATOM 266 CG ASN A 20 -11.209 -7.709 9.927 1.00 4.11 C ATOM 267 OD1 ASN A 20 -10.318 -7.306 10.676 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.490 -8.999 9.779 1.00 4.67 N ATOM 0 H ASN A 20 -12.762 -4.569 8.152 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.252 -5.760 8.445 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.489 -5.997 9.794 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.874 -7.269 8.652 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -10.959 -9.699 10.297 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -12.237 -9.289 9.148 1.00 4.67 H new ATOM 275 N SER A 21 -12.123 -7.185 6.102 1.00 1.75 N ATOM 276 CA SER A 21 -12.058 -8.044 4.920 1.00 1.96 C ATOM 277 C SER A 21 -11.107 -7.456 3.880 1.00 1.96 C ATOM 278 O SER A 21 -10.359 -8.185 3.227 1.00 2.67 O ATOM 279 CB SER A 21 -13.454 -8.233 4.313 1.00 2.65 C ATOM 280 OG SER A 21 -13.439 -9.219 3.293 1.00 3.14 O ATOM 0 H SER A 21 -13.051 -6.811 6.303 1.00 1.75 H new ATOM 0 HA SER A 21 -11.678 -9.018 5.228 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.157 -8.524 5.094 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.807 -7.287 3.903 1.00 2.65 H new ATOM 0 HG SER A 21 -14.341 -9.321 2.924 1.00 3.14 H new ATOM 286 N ASN A 22 -11.141 -6.129 3.734 1.00 1.45 N ATOM 287 CA ASN A 22 -10.284 -5.433 2.778 1.00 1.59 C ATOM 288 C ASN A 22 -9.610 -4.229 3.433 1.00 1.50 C ATOM 289 O ASN A 22 -10.167 -3.128 3.447 1.00 1.99 O ATOM 290 CB ASN A 22 -11.102 -4.972 1.569 1.00 2.13 C ATOM 291 CG ASN A 22 -11.137 -6.005 0.457 1.00 2.62 C ATOM 292 OD1 ASN A 22 -11.560 -7.140 0.666 1.00 3.11 O ATOM 293 ND2 ASN A 22 -10.691 -5.611 -0.732 1.00 3.14 N ATOM 0 H ASN A 22 -11.756 -5.516 4.269 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.513 -6.128 2.445 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -12.121 -4.752 1.887 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.681 -4.043 1.184 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -10.691 -6.261 -1.518 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -10.349 -4.658 -0.858 1.00 3.14 H new ATOM 300 N VAL A 23 -8.407 -4.437 3.974 1.00 1.22 N ATOM 301 CA VAL A 23 -7.664 -3.353 4.621 1.00 1.33 C ATOM 302 C VAL A 23 -6.771 -2.636 3.615 1.00 1.18 C ATOM 303 O VAL A 23 -5.875 -3.245 3.027 1.00 1.44 O ATOM 304 CB VAL A 23 -6.792 -3.851 5.800 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.657 -4.363 6.940 1.00 1.78 C ATOM 306 CG2 VAL A 23 -5.812 -4.922 5.344 1.00 1.50 C ATOM 0 H VAL A 23 -7.930 -5.338 3.977 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.411 -2.665 5.017 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.216 -3.002 6.167 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.019 -4.706 7.755 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.301 -3.559 7.297 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.272 -5.191 6.587 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.213 -5.253 6.193 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.363 -5.770 4.937 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.157 -4.512 4.576 1.00 1.50 H new ATOM 316 N ILE A 24 -7.020 -1.343 3.419 1.00 0.95 N ATOM 317 CA ILE A 24 -6.229 -0.554 2.481 1.00 0.84 C ATOM 318 C ILE A 24 -4.833 -0.287 3.048 1.00 0.93 C ATOM 319 O ILE A 24 -4.639 0.607 3.875 1.00 1.20 O ATOM 320 CB ILE A 24 -6.933 0.778 2.115 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.136 1.517 1.039 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.131 1.658 3.345 1.00 1.14 C ATOM 323 CD1 ILE A 24 -6.973 2.472 0.221 1.00 1.07 C ATOM 0 H ILE A 24 -7.758 -0.823 3.894 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.130 -1.135 1.564 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.921 0.543 1.719 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.326 2.071 1.514 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.676 0.787 0.373 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.627 2.584 3.054 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.746 1.131 4.074 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.162 1.889 3.787 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.344 2.962 -0.523 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.767 1.921 -0.282 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.412 3.224 0.876 1.00 1.07 H new ATOM 335 N LEU A 25 -3.868 -1.095 2.611 1.00 0.83 N ATOM 336 CA LEU A 25 -2.491 -0.980 3.084 1.00 0.96 C ATOM 337 C LEU A 25 -1.734 0.123 2.356 1.00 0.97 C ATOM 338 O LEU A 25 -1.920 0.334 1.157 1.00 0.91 O ATOM 339 CB LEU A 25 -1.757 -2.315 2.907 1.00 1.00 C ATOM 340 CG LEU A 25 -2.549 -3.544 3.357 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.931 -4.820 2.806 1.00 0.96 C ATOM 342 CD2 LEU A 25 -2.629 -3.598 4.878 1.00 2.07 C ATOM 0 H LEU A 25 -4.016 -1.838 1.928 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.529 -0.721 4.142 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.495 -2.433 1.856 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.822 -2.277 3.466 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.561 -3.462 2.960 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.512 -5.679 3.140 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.931 -4.783 1.717 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.906 -4.913 3.166 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.196 -4.478 5.182 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -1.623 -3.653 5.294 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.126 -2.701 5.248 1.00 2.07 H new ATOM 354 N PHE A 26 -0.874 0.818 3.098 1.00 1.12 N ATOM 355 CA PHE A 26 -0.071 1.900 2.540 1.00 1.20 C ATOM 356 C PHE A 26 1.359 1.432 2.303 1.00 1.32 C ATOM 357 O PHE A 26 1.907 0.661 3.093 1.00 1.44 O ATOM 358 CB PHE A 26 -0.073 3.108 3.484 1.00 1.34 C ATOM 359 CG PHE A 26 -1.333 3.928 3.426 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.578 3.318 3.444 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.271 5.311 3.357 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.735 4.072 3.395 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.424 6.068 3.308 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.657 5.449 3.327 1.00 1.79 C ATOM 0 H PHE A 26 -0.716 0.649 4.091 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.509 2.196 1.587 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.074 2.758 4.506 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.776 3.747 3.241 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.644 2.241 3.497 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.309 5.802 3.341 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.699 3.585 3.410 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.361 7.145 3.255 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.560 6.041 3.289 1.00 1.79 H new ATOM 374 N CYS A 27 1.955 1.894 1.208 1.00 1.41 N ATOM 375 CA CYS A 27 3.323 1.515 0.863 1.00 1.61 C ATOM 376 C CYS A 27 4.333 2.086 1.861 1.00 1.74 C ATOM 377 O CYS A 27 3.958 2.625 2.905 1.00 1.77 O ATOM 378 CB CYS A 27 3.652 2.019 -0.542 1.00 1.85 C ATOM 379 SG CYS A 27 3.668 0.726 -1.822 1.00 2.57 S ATOM 0 H CYS A 27 1.514 2.531 0.544 1.00 1.41 H new ATOM 0 HA CYS A 27 3.392 0.428 0.898 1.00 1.61 H new ATOM 0 HB2 CYS A 27 2.923 2.780 -0.821 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.628 2.504 -0.521 1.00 1.85 H new ATOM 0 HG CYS A 27 2.521 0.114 -1.834 1.00 2.57 H new ATOM 384 N ASP A 28 5.618 1.966 1.525 1.00 1.97 N ATOM 385 CA ASP A 28 6.692 2.469 2.378 1.00 2.26 C ATOM 386 C ASP A 28 7.518 3.552 1.674 1.00 1.98 C ATOM 387 O ASP A 28 8.116 4.405 2.332 1.00 2.42 O ATOM 388 CB ASP A 28 7.609 1.317 2.802 1.00 2.91 C ATOM 389 CG ASP A 28 7.894 1.306 4.294 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.922 2.395 4.910 1.00 4.50 O ATOM 391 OD2 ASP A 28 8.095 0.205 4.848 1.00 4.25 O ATOM 0 H ASP A 28 5.940 1.523 0.664 1.00 1.97 H new ATOM 0 HA ASP A 28 6.230 2.917 3.258 1.00 2.26 H new ATOM 0 HB2 ASP A 28 7.149 0.370 2.518 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.551 1.390 2.258 1.00 2.91 H new ATOM 396 N MET A 29 7.565 3.506 0.339 1.00 1.83 N ATOM 397 CA MET A 29 8.334 4.473 -0.438 1.00 2.30 C ATOM 398 C MET A 29 7.423 5.425 -1.220 1.00 2.71 C ATOM 399 O MET A 29 7.394 6.625 -0.952 1.00 3.26 O ATOM 400 CB MET A 29 9.272 3.735 -1.401 1.00 2.40 C ATOM 401 CG MET A 29 10.588 4.450 -1.652 1.00 2.84 C ATOM 402 SD MET A 29 10.366 6.111 -2.317 1.00 3.41 S ATOM 403 CE MET A 29 11.949 6.854 -1.920 1.00 3.85 C ATOM 0 H MET A 29 7.078 2.808 -0.223 1.00 1.83 H new ATOM 0 HA MET A 29 8.920 5.073 0.258 1.00 2.30 H new ATOM 0 HB2 MET A 29 9.480 2.743 -1.000 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.760 3.593 -2.353 1.00 2.40 H new ATOM 0 HG2 MET A 29 11.148 4.509 -0.719 1.00 2.84 H new ATOM 0 HG3 MET A 29 11.188 3.863 -2.347 1.00 2.84 H new ATOM 0 HE1 MET A 29 11.964 7.886 -2.270 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.100 6.834 -0.841 1.00 3.85 H new ATOM 0 HE3 MET A 29 12.747 6.294 -2.408 1.00 3.85 H new ATOM 413 N CYS A 30 6.696 4.879 -2.197 1.00 2.69 N ATOM 414 CA CYS A 30 5.797 5.679 -3.033 1.00 3.19 C ATOM 415 C CYS A 30 4.537 6.114 -2.274 1.00 2.97 C ATOM 416 O CYS A 30 3.958 7.158 -2.578 1.00 3.58 O ATOM 417 CB CYS A 30 5.425 4.902 -4.301 1.00 4.05 C ATOM 418 SG CYS A 30 4.205 3.575 -4.045 1.00 5.06 S ATOM 0 H CYS A 30 6.712 3.886 -2.429 1.00 2.69 H new ATOM 0 HA CYS A 30 6.329 6.588 -3.314 1.00 3.19 H new ATOM 0 HB2 CYS A 30 5.032 5.602 -5.038 1.00 4.05 H new ATOM 0 HB3 CYS A 30 6.331 4.468 -4.725 1.00 4.05 H new ATOM 0 HG CYS A 30 4.580 2.827 -3.050 1.00 5.06 H new ATOM 423 N ASN A 31 4.123 5.312 -1.283 1.00 2.45 N ATOM 424 CA ASN A 31 2.941 5.610 -0.464 1.00 2.64 C ATOM 425 C ASN A 31 1.638 5.184 -1.150 1.00 2.09 C ATOM 426 O ASN A 31 0.570 5.729 -0.858 1.00 2.28 O ATOM 427 CB ASN A 31 2.888 7.101 -0.105 1.00 3.36 C ATOM 428 CG ASN A 31 2.590 7.337 1.365 1.00 4.18 C ATOM 429 OD1 ASN A 31 3.306 8.075 2.041 1.00 4.78 O ATOM 430 ND2 ASN A 31 1.530 6.714 1.871 1.00 4.65 N ATOM 0 H ASN A 31 4.595 4.444 -1.028 1.00 2.45 H new ATOM 0 HA ASN A 31 3.036 5.027 0.452 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.841 7.566 -0.358 1.00 3.36 H new ATOM 0 HB3 ASN A 31 2.124 7.590 -0.710 1.00 3.36 H new ATOM 0 HD21 ASN A 31 1.285 6.840 2.853 1.00 4.65 H new ATOM 0 HD22 ASN A 31 0.962 6.110 1.277 1.00 4.65 H new ATOM 437 N LEU A 32 1.722 4.200 -2.042 1.00 1.69 N ATOM 438 CA LEU A 32 0.546 3.697 -2.741 1.00 1.44 C ATOM 439 C LEU A 32 -0.402 3.004 -1.761 1.00 1.30 C ATOM 440 O LEU A 32 0.040 2.279 -0.867 1.00 1.46 O ATOM 441 CB LEU A 32 0.965 2.714 -3.838 1.00 1.76 C ATOM 442 CG LEU A 32 -0.138 2.323 -4.825 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.466 1.757 -6.100 1.00 2.10 C ATOM 444 CD2 LEU A 32 -1.093 1.319 -4.196 1.00 2.03 C ATOM 0 H LEU A 32 2.594 3.736 -2.297 1.00 1.69 H new ATOM 0 HA LEU A 32 0.028 4.541 -3.196 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.792 3.151 -4.398 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.344 1.808 -3.365 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.704 3.220 -5.078 1.00 1.62 H new ATOM 0 HD11 LEU A 32 -0.332 1.484 -6.791 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.106 2.507 -6.564 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.057 0.873 -5.861 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.869 1.055 -4.915 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.542 0.423 -3.911 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.553 1.759 -3.311 1.00 2.03 H new ATOM 456 N ALA A 33 -1.702 3.226 -1.937 1.00 1.17 N ATOM 457 CA ALA A 33 -2.705 2.618 -1.070 1.00 1.05 C ATOM 458 C ALA A 33 -3.562 1.620 -1.842 1.00 0.96 C ATOM 459 O ALA A 33 -4.170 1.968 -2.855 1.00 1.10 O ATOM 460 CB ALA A 33 -3.577 3.692 -0.440 1.00 1.13 C ATOM 0 H ALA A 33 -2.084 3.822 -2.671 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.188 2.076 -0.278 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.321 3.225 0.205 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -2.956 4.364 0.151 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.080 4.258 -1.224 1.00 1.13 H new ATOM 466 N VAL A 34 -3.613 0.378 -1.355 1.00 0.82 N ATOM 467 CA VAL A 34 -4.400 -0.674 -1.997 1.00 0.77 C ATOM 468 C VAL A 34 -4.748 -1.770 -1.002 1.00 0.66 C ATOM 469 O VAL A 34 -3.883 -2.229 -0.251 1.00 0.62 O ATOM 470 CB VAL A 34 -3.657 -1.331 -3.186 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.883 -0.558 -4.474 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.169 -1.473 -2.893 1.00 0.76 C ATOM 0 H VAL A 34 -3.117 0.077 -0.516 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.302 -0.188 -2.369 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.071 -2.330 -3.320 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.348 -1.045 -5.289 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.949 -0.535 -4.702 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.515 0.461 -4.356 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.673 -1.937 -3.745 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.738 -0.488 -2.715 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.030 -2.095 -2.009 1.00 0.76 H new ATOM 482 N HIS A 35 -6.004 -2.205 -1.007 1.00 0.69 N ATOM 483 CA HIS A 35 -6.430 -3.272 -0.106 1.00 0.66 C ATOM 484 C HIS A 35 -5.589 -4.522 -0.348 1.00 0.59 C ATOM 485 O HIS A 35 -5.322 -4.882 -1.495 1.00 0.67 O ATOM 486 CB HIS A 35 -7.911 -3.615 -0.302 1.00 0.77 C ATOM 487 CG HIS A 35 -8.837 -2.444 -0.190 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.373 -1.852 -1.306 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.305 -1.812 0.913 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.152 -0.881 -0.863 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.143 -0.818 0.477 1.00 1.49 N ATOM 0 H HIS A 35 -6.737 -1.841 -1.616 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.291 -2.919 0.916 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -8.039 -4.071 -1.284 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.199 -4.363 0.437 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -9.064 -2.046 1.939 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.724 -0.222 -1.499 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.659 -0.158 1.059 1.00 1.49 H new ATOM 499 N GLN A 36 -5.178 -5.182 0.730 1.00 0.62 N ATOM 500 CA GLN A 36 -4.373 -6.399 0.618 1.00 0.70 C ATOM 501 C GLN A 36 -5.112 -7.483 -0.180 1.00 0.75 C ATOM 502 O GLN A 36 -4.486 -8.386 -0.732 1.00 0.89 O ATOM 503 CB GLN A 36 -3.994 -6.921 2.011 1.00 0.86 C ATOM 504 CG GLN A 36 -4.965 -7.937 2.593 1.00 0.88 C ATOM 505 CD GLN A 36 -6.240 -7.298 3.113 1.00 0.98 C ATOM 506 OE1 GLN A 36 -6.931 -6.579 2.391 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.563 -7.561 4.374 1.00 0.99 N ATOM 0 H GLN A 36 -5.386 -4.899 1.687 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.460 -6.149 0.078 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.004 -7.374 1.958 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -3.921 -6.075 2.694 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -5.217 -8.672 1.828 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -4.477 -8.477 3.405 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -5.963 -8.162 4.939 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -7.411 -7.162 4.777 1.00 0.99 H new ATOM 516 N GLU A 37 -6.441 -7.372 -0.257 1.00 0.74 N ATOM 517 CA GLU A 37 -7.258 -8.328 -1.003 1.00 0.87 C ATOM 518 C GLU A 37 -7.394 -7.875 -2.448 1.00 0.92 C ATOM 519 O GLU A 37 -7.597 -8.680 -3.357 1.00 1.09 O ATOM 520 CB GLU A 37 -8.642 -8.468 -0.366 1.00 0.93 C ATOM 521 CG GLU A 37 -8.729 -9.588 0.657 1.00 1.48 C ATOM 522 CD GLU A 37 -9.020 -10.937 0.024 1.00 1.94 C ATOM 523 OE1 GLU A 37 -8.377 -11.270 -0.994 1.00 2.46 O ATOM 524 OE2 GLU A 37 -9.892 -11.661 0.547 1.00 2.59 O ATOM 0 H GLU A 37 -6.974 -6.626 0.190 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.766 -9.300 -0.976 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.909 -7.527 0.114 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.378 -8.645 -1.150 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.791 -9.645 1.209 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -9.510 -9.354 1.380 1.00 1.48 H new ATOM 531 N CYS A 38 -7.268 -6.568 -2.641 1.00 0.83 N ATOM 532 CA CYS A 38 -7.358 -5.957 -3.947 1.00 0.95 C ATOM 533 C CYS A 38 -6.087 -6.234 -4.741 1.00 1.02 C ATOM 534 O CYS A 38 -6.134 -6.490 -5.944 1.00 1.19 O ATOM 535 CB CYS A 38 -7.550 -4.455 -3.774 1.00 0.94 C ATOM 536 SG CYS A 38 -9.155 -3.830 -4.361 1.00 1.48 S ATOM 0 H CYS A 38 -7.099 -5.904 -1.886 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.204 -6.375 -4.492 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.441 -4.206 -2.718 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.754 -3.935 -4.308 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.666 -3.037 -3.466 1.00 1.48 H new ATOM 541 N TYR A 39 -4.949 -6.175 -4.052 1.00 0.92 N ATOM 542 CA TYR A 39 -3.659 -6.414 -4.683 1.00 1.03 C ATOM 543 C TYR A 39 -3.401 -7.910 -4.892 1.00 1.18 C ATOM 544 O TYR A 39 -2.746 -8.304 -5.858 1.00 1.37 O ATOM 545 CB TYR A 39 -2.534 -5.801 -3.845 1.00 0.96 C ATOM 546 CG TYR A 39 -1.252 -5.568 -4.617 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.281 -6.558 -4.704 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.012 -4.355 -5.251 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.895 -6.345 -5.401 1.00 1.87 C ATOM 550 CE2 TYR A 39 0.160 -4.136 -5.949 1.00 1.72 C ATOM 551 CZ TYR A 39 1.110 -5.132 -6.022 1.00 1.59 C ATOM 552 OH TYR A 39 2.281 -4.915 -6.713 1.00 1.87 O ATOM 0 H TYR A 39 -4.897 -5.963 -3.056 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.679 -5.936 -5.663 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.877 -4.852 -3.433 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.324 -6.457 -3.000 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.447 -7.509 -4.220 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -1.753 -3.571 -5.197 1.00 1.53 H new ATOM 0 HE1 TYR A 39 1.641 -7.124 -5.459 1.00 1.87 H new ATOM 0 HE2 TYR A 39 0.331 -3.187 -6.436 1.00 1.72 H new ATOM 0 HH TYR A 39 2.275 -4.011 -7.092 1.00 1.87 H new ATOM 562 N GLY A 40 -3.917 -8.734 -3.978 1.00 1.18 N ATOM 563 CA GLY A 40 -3.731 -10.173 -4.073 1.00 1.43 C ATOM 564 C GLY A 40 -2.816 -10.720 -2.986 1.00 1.35 C ATOM 565 O GLY A 40 -2.122 -11.717 -3.196 1.00 1.68 O ATOM 0 H GLY A 40 -4.462 -8.428 -3.172 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.701 -10.666 -4.008 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.314 -10.418 -5.050 1.00 1.43 H new ATOM 569 N VAL A 41 -2.820 -10.070 -1.823 1.00 1.19 N ATOM 570 CA VAL A 41 -1.996 -10.490 -0.695 1.00 1.17 C ATOM 571 C VAL A 41 -2.844 -11.235 0.336 1.00 1.34 C ATOM 572 O VAL A 41 -3.967 -10.825 0.632 1.00 1.45 O ATOM 573 CB VAL A 41 -1.318 -9.279 -0.015 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.338 -9.739 1.053 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.618 -8.402 -1.047 1.00 1.28 C ATOM 0 H VAL A 41 -3.390 -9.244 -1.639 1.00 1.19 H new ATOM 0 HA VAL A 41 -1.223 -11.153 -1.082 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.093 -8.684 0.468 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.127 -8.870 1.518 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.869 -10.315 1.810 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.431 -10.362 0.597 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.148 -7.556 -0.546 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.143 -8.986 -1.565 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.348 -8.036 -1.769 1.00 1.28 H new ATOM 585 N PRO A 42 -2.322 -12.349 0.898 1.00 1.57 N ATOM 586 CA PRO A 42 -3.047 -13.149 1.895 1.00 1.85 C ATOM 587 C PRO A 42 -3.641 -12.297 3.020 1.00 1.54 C ATOM 588 O PRO A 42 -4.840 -12.374 3.293 1.00 1.66 O ATOM 589 CB PRO A 42 -1.975 -14.095 2.440 1.00 2.31 C ATOM 590 CG PRO A 42 -0.994 -14.236 1.328 1.00 2.31 C ATOM 591 CD PRO A 42 -0.990 -12.915 0.602 1.00 1.78 C ATOM 0 HA PRO A 42 -3.903 -13.662 1.457 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -1.504 -13.687 3.334 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -2.401 -15.059 2.717 1.00 2.31 H new ATOM 0 HG2 PRO A 42 -0.002 -14.472 1.712 1.00 2.31 H new ATOM 0 HG3 PRO A 42 -1.278 -15.048 0.658 1.00 2.31 H new ATOM 0 HD2 PRO A 42 -0.191 -12.265 0.958 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.840 -13.047 -0.470 1.00 1.78 H new ATOM 599 N TYR A 43 -2.802 -11.486 3.664 1.00 1.33 N ATOM 600 CA TYR A 43 -3.257 -10.622 4.754 1.00 1.25 C ATOM 601 C TYR A 43 -2.222 -9.535 5.069 1.00 1.39 C ATOM 602 O TYR A 43 -1.261 -9.349 4.318 1.00 1.72 O ATOM 603 CB TYR A 43 -3.561 -11.460 6.008 1.00 1.44 C ATOM 604 CG TYR A 43 -2.347 -12.129 6.620 1.00 1.93 C ATOM 605 CD1 TYR A 43 -1.793 -13.266 6.046 1.00 2.76 C ATOM 606 CD2 TYR A 43 -1.760 -11.626 7.775 1.00 2.52 C ATOM 607 CE1 TYR A 43 -0.688 -13.881 6.604 1.00 3.65 C ATOM 608 CE2 TYR A 43 -0.656 -12.235 8.338 1.00 3.43 C ATOM 609 CZ TYR A 43 -0.123 -13.362 7.748 1.00 3.86 C ATOM 610 OH TYR A 43 0.977 -13.973 8.306 1.00 4.92 O ATOM 0 H TYR A 43 -1.807 -11.409 3.451 1.00 1.33 H new ATOM 0 HA TYR A 43 -4.173 -10.126 4.434 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -4.023 -10.817 6.757 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -4.292 -12.226 5.750 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -2.233 -13.676 5.149 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -2.174 -10.744 8.240 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -0.269 -14.765 6.145 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -0.212 -11.831 9.236 1.00 3.43 H new ATOM 0 HH TYR A 43 1.253 -13.481 9.108 1.00 4.92 H new ATOM 620 N ILE A 44 -2.426 -8.820 6.176 1.00 1.56 N ATOM 621 CA ILE A 44 -1.513 -7.750 6.584 1.00 1.89 C ATOM 622 C ILE A 44 -0.160 -8.320 7.025 1.00 2.05 C ATOM 623 O ILE A 44 -0.103 -9.192 7.892 1.00 2.28 O ATOM 624 CB ILE A 44 -2.103 -6.904 7.738 1.00 2.26 C ATOM 625 CG1 ILE A 44 -3.540 -6.473 7.417 1.00 2.82 C ATOM 626 CG2 ILE A 44 -1.229 -5.683 8.003 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.599 -7.327 8.082 1.00 3.46 C ATOM 0 H ILE A 44 -3.215 -8.962 6.807 1.00 1.56 H new ATOM 0 HA ILE A 44 -1.372 -7.109 5.714 1.00 1.89 H new ATOM 0 HB ILE A 44 -2.123 -7.520 8.637 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -3.676 -5.437 7.726 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.686 -6.505 6.337 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.658 -5.099 8.817 1.00 2.63 H new ATOM 0 HG22 ILE A 44 -0.225 -6.007 8.278 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -1.179 -5.069 7.103 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -5.588 -6.960 7.807 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -4.491 -8.361 7.754 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -4.481 -7.276 9.164 1.00 3.46 H new ATOM 639 N PRO A 45 0.950 -7.831 6.432 1.00 2.07 N ATOM 640 CA PRO A 45 2.304 -8.298 6.770 1.00 2.37 C ATOM 641 C PRO A 45 2.794 -7.765 8.118 1.00 2.75 C ATOM 642 O PRO A 45 2.089 -7.009 8.790 1.00 2.88 O ATOM 643 CB PRO A 45 3.157 -7.739 5.631 1.00 2.32 C ATOM 644 CG PRO A 45 2.440 -6.508 5.196 1.00 2.13 C ATOM 645 CD PRO A 45 0.973 -6.788 5.385 1.00 1.97 C ATOM 0 HA PRO A 45 2.348 -9.383 6.869 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.168 -7.511 5.968 1.00 2.32 H new ATOM 0 HB3 PRO A 45 3.247 -8.455 4.814 1.00 2.32 H new ATOM 0 HG2 PRO A 45 2.751 -5.647 5.787 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.661 -6.276 4.154 1.00 2.13 H new ATOM 0 HD2 PRO A 45 0.431 -5.895 5.697 1.00 1.97 H new ATOM 0 HD3 PRO A 45 0.509 -7.136 4.462 1.00 1.97 H new ATOM 653 N GLU A 46 4.006 -8.166 8.507 1.00 3.10 N ATOM 654 CA GLU A 46 4.592 -7.731 9.775 1.00 3.50 C ATOM 655 C GLU A 46 4.890 -6.231 9.759 1.00 3.03 C ATOM 656 O GLU A 46 4.380 -5.482 10.594 1.00 3.32 O ATOM 657 CB GLU A 46 5.874 -8.514 10.070 1.00 3.94 C ATOM 658 CG GLU A 46 5.629 -9.885 10.682 1.00 4.72 C ATOM 659 CD GLU A 46 5.872 -11.014 9.700 1.00 5.19 C ATOM 660 OE1 GLU A 46 7.050 -11.357 9.468 1.00 5.53 O ATOM 661 OE2 GLU A 46 4.883 -11.555 9.163 1.00 5.58 O ATOM 0 H GLU A 46 4.600 -8.791 7.962 1.00 3.10 H new ATOM 0 HA GLU A 46 3.865 -7.929 10.563 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.436 -8.635 9.144 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.497 -7.930 10.747 1.00 3.94 H new ATOM 0 HG2 GLU A 46 6.280 -10.014 11.547 1.00 4.72 H new ATOM 0 HG3 GLU A 46 4.603 -9.939 11.045 1.00 4.72 H new ATOM 668 N GLY A 47 5.717 -5.801 8.805 1.00 2.57 N ATOM 669 CA GLY A 47 6.066 -4.394 8.699 1.00 2.25 C ATOM 670 C GLY A 47 5.053 -3.610 7.886 1.00 1.99 C ATOM 671 O GLY A 47 3.852 -3.678 8.150 1.00 2.73 O ATOM 0 H GLY A 47 6.150 -6.403 8.105 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.139 -3.964 9.698 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.050 -4.299 8.239 1.00 2.25 H new ATOM 675 N GLN A 48 5.535 -2.867 6.891 1.00 1.64 N ATOM 676 CA GLN A 48 4.659 -2.075 6.034 1.00 2.18 C ATOM 677 C GLN A 48 4.423 -2.793 4.701 1.00 1.91 C ATOM 678 O GLN A 48 4.551 -4.018 4.620 1.00 1.93 O ATOM 679 CB GLN A 48 5.276 -0.690 5.799 1.00 2.91 C ATOM 680 CG GLN A 48 4.270 0.451 5.865 1.00 3.68 C ATOM 681 CD GLN A 48 4.243 1.124 7.224 1.00 4.64 C ATOM 682 OE1 GLN A 48 3.204 1.172 7.884 1.00 5.09 O ATOM 683 NE2 GLN A 48 5.386 1.653 7.650 1.00 5.34 N ATOM 0 H GLN A 48 6.526 -2.798 6.660 1.00 1.64 H new ATOM 0 HA GLN A 48 3.696 -1.952 6.529 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.055 -0.519 6.542 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.760 -0.679 4.822 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.513 1.190 5.102 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.276 0.069 5.633 1.00 3.68 H new ATOM 0 HE21 GLN A 48 6.224 1.591 7.071 1.00 5.34 H new ATOM 0 HE22 GLN A 48 5.425 2.121 8.555 1.00 5.34 H new ATOM 692 N TRP A 49 4.085 -2.034 3.658 1.00 2.10 N ATOM 693 CA TRP A 49 3.842 -2.607 2.343 1.00 1.86 C ATOM 694 C TRP A 49 4.794 -2.020 1.303 1.00 1.50 C ATOM 695 O TRP A 49 5.106 -0.830 1.337 1.00 1.57 O ATOM 696 CB TRP A 49 2.393 -2.367 1.914 1.00 2.07 C ATOM 697 CG TRP A 49 2.008 -3.164 0.711 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.992 -4.522 0.612 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.605 -2.661 -0.567 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.601 -4.900 -0.649 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.356 -3.773 -1.393 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.427 -1.378 -1.094 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.941 -3.642 -2.714 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.015 -1.250 -2.407 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.776 -2.374 -3.203 1.00 1.26 C ATOM 0 H TRP A 49 3.974 -1.021 3.703 1.00 2.10 H new ATOM 0 HA TRP A 49 4.022 -3.680 2.409 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.728 -2.619 2.740 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.252 -1.307 1.703 1.00 2.07 H new ATOM 0 HD1 TRP A 49 2.249 -5.203 1.410 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.508 -5.861 -0.979 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.608 -0.504 -0.486 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.756 -4.509 -3.331 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 0.875 -0.264 -2.825 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.454 -2.239 -4.225 1.00 1.26 H new ATOM 716 N LEU A 50 5.237 -2.861 0.367 1.00 1.29 N ATOM 717 CA LEU A 50 6.135 -2.424 -0.699 1.00 1.10 C ATOM 718 C LEU A 50 5.639 -2.947 -2.042 1.00 1.01 C ATOM 719 O LEU A 50 5.779 -4.134 -2.340 1.00 1.05 O ATOM 720 CB LEU A 50 7.570 -2.913 -0.462 1.00 1.13 C ATOM 721 CG LEU A 50 8.350 -2.191 0.645 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.362 -0.687 0.401 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.768 -2.512 2.016 1.00 2.25 C ATOM 0 H LEU A 50 4.987 -3.849 0.327 1.00 1.29 H new ATOM 0 HA LEU A 50 6.141 -1.334 -0.703 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.536 -3.976 -0.222 1.00 1.13 H new ATOM 0 HB3 LEU A 50 8.126 -2.814 -1.395 1.00 1.13 H new ATOM 0 HG LEU A 50 9.380 -2.548 0.624 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.920 -0.194 1.197 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.836 -0.478 -0.558 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.339 -0.312 0.389 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.337 -1.989 2.784 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.727 -2.191 2.054 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.823 -3.586 2.192 1.00 2.25 H new ATOM 735 N CYS A 51 5.065 -2.059 -2.850 1.00 1.04 N ATOM 736 CA CYS A 51 4.558 -2.439 -4.166 1.00 1.10 C ATOM 737 C CYS A 51 5.690 -3.004 -5.030 1.00 1.15 C ATOM 738 O CYS A 51 6.863 -2.895 -4.674 1.00 1.15 O ATOM 739 CB CYS A 51 3.887 -1.237 -4.849 1.00 1.28 C ATOM 740 SG CYS A 51 5.022 0.124 -5.273 1.00 2.02 S ATOM 0 H CYS A 51 4.940 -1.074 -2.617 1.00 1.04 H new ATOM 0 HA CYS A 51 3.806 -3.219 -4.042 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.396 -1.580 -5.760 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.107 -0.851 -4.192 1.00 1.28 H new ATOM 0 HG CYS A 51 4.576 1.235 -4.766 1.00 2.02 H new ATOM 745 N ARG A 52 5.336 -3.620 -6.157 1.00 1.26 N ATOM 746 CA ARG A 52 6.333 -4.216 -7.054 1.00 1.42 C ATOM 747 C ARG A 52 7.405 -3.208 -7.487 1.00 1.50 C ATOM 748 O ARG A 52 8.533 -3.594 -7.799 1.00 1.61 O ATOM 749 CB ARG A 52 5.656 -4.811 -8.291 1.00 1.61 C ATOM 750 CG ARG A 52 4.895 -3.793 -9.130 1.00 1.88 C ATOM 751 CD ARG A 52 4.939 -4.147 -10.609 1.00 2.15 C ATOM 752 NE ARG A 52 3.600 -4.326 -11.169 1.00 2.66 N ATOM 753 CZ ARG A 52 2.782 -3.318 -11.483 1.00 3.21 C ATOM 754 NH1 ARG A 52 3.166 -2.054 -11.304 1.00 3.46 N ATOM 755 NH2 ARG A 52 1.576 -3.573 -11.979 1.00 4.03 N ATOM 0 H ARG A 52 4.371 -3.721 -6.472 1.00 1.26 H new ATOM 0 HA ARG A 52 6.829 -5.007 -6.492 1.00 1.42 H new ATOM 0 HB2 ARG A 52 6.414 -5.286 -8.914 1.00 1.61 H new ATOM 0 HB3 ARG A 52 4.967 -5.594 -7.974 1.00 1.61 H new ATOM 0 HG2 ARG A 52 3.858 -3.747 -8.796 1.00 1.88 H new ATOM 0 HG3 ARG A 52 5.323 -2.802 -8.979 1.00 1.88 H new ATOM 0 HD2 ARG A 52 5.458 -3.359 -11.155 1.00 2.15 H new ATOM 0 HD3 ARG A 52 5.515 -5.062 -10.746 1.00 2.15 H new ATOM 0 HE ARG A 52 3.271 -5.278 -11.329 1.00 2.66 H new ATOM 0 HH11 ARG A 52 4.091 -1.851 -10.925 1.00 3.46 H new ATOM 0 HH12 ARG A 52 2.535 -1.290 -11.546 1.00 3.46 H new ATOM 0 HH21 ARG A 52 1.276 -4.538 -12.120 1.00 4.03 H new ATOM 0 HH22 ARG A 52 0.950 -2.804 -12.219 1.00 4.03 H new ATOM 769 N HIS A 53 7.057 -1.922 -7.483 1.00 1.54 N ATOM 770 CA HIS A 53 7.996 -0.866 -7.854 1.00 1.68 C ATOM 771 C HIS A 53 8.799 -0.445 -6.637 1.00 1.52 C ATOM 772 O HIS A 53 9.943 -0.001 -6.740 1.00 1.58 O ATOM 773 CB HIS A 53 7.246 0.337 -8.427 1.00 1.89 C ATOM 774 CG HIS A 53 7.933 0.973 -9.593 1.00 2.25 C ATOM 775 ND1 HIS A 53 7.383 1.023 -10.858 1.00 2.70 N ATOM 776 CD2 HIS A 53 9.132 1.596 -9.682 1.00 2.82 C ATOM 777 CE1 HIS A 53 8.214 1.649 -11.672 1.00 3.10 C ATOM 778 NE2 HIS A 53 9.282 2.007 -10.983 1.00 3.17 N ATOM 0 H HIS A 53 6.129 -1.586 -7.226 1.00 1.54 H new ATOM 0 HA HIS A 53 8.673 -1.249 -8.618 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.249 0.021 -8.732 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.118 1.082 -7.642 1.00 1.89 H new ATOM 0 HD2 HIS A 53 9.839 1.742 -8.879 1.00 2.82 H new ATOM 0 HE1 HIS A 53 8.048 1.836 -12.723 1.00 3.10 H new ATOM 0 HE2 HIS A 53 10.088 2.508 -11.357 1.00 3.17 H new ATOM 787 N CYS A 54 8.164 -0.594 -5.483 1.00 1.39 N ATOM 788 CA CYS A 54 8.748 -0.248 -4.210 1.00 1.32 C ATOM 789 C CYS A 54 9.803 -1.272 -3.809 1.00 1.19 C ATOM 790 O CYS A 54 10.958 -0.925 -3.559 1.00 1.24 O ATOM 791 CB CYS A 54 7.629 -0.203 -3.178 1.00 1.39 C ATOM 792 SG CYS A 54 7.205 1.464 -2.588 1.00 1.89 S ATOM 0 H CYS A 54 7.216 -0.964 -5.412 1.00 1.39 H new ATOM 0 HA CYS A 54 9.240 0.722 -4.274 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.737 -0.659 -3.609 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.917 -0.814 -2.323 1.00 1.39 H new ATOM 0 HG CYS A 54 5.959 1.489 -2.217 1.00 1.89 H new