USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 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 Single : A 6 SER OG : rot 180:sc= 0.0572 USER MOD Single : A 7 HIS : no HD1:sc= -0.222 K(o=-0.22,f=-2.7!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0395 X(o=0.039,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.0558 K(o=0.056,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.517 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.578 USER MOD Single : A 25 CYS SG : rot 59:sc= 0.599! USER MOD Single : A 27 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.11) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.426! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 39 SER OG : rot 33:sc= 0.116 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 47 CYS SG : rot -110:sc= -2.16 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N ALA A 5 -4.965 -1.242 -9.922 1.00 1.63 N ATOM 78 CA ALA A 5 -5.381 -2.461 -9.246 1.00 1.63 C ATOM 79 C ALA A 5 -5.922 -2.179 -7.832 1.00 1.45 C ATOM 80 O ALA A 5 -5.304 -1.435 -7.063 1.00 1.25 O ATOM 81 CB ALA A 5 -4.150 -3.375 -9.174 1.00 1.60 C ATOM 0 HA ALA A 5 -6.195 -2.931 -9.799 1.00 1.63 H new ATOM 0 HB1 ALA A 5 -4.416 -4.305 -8.672 1.00 1.60 H new ATOM 0 HB2 ALA A 5 -3.800 -3.594 -10.183 1.00 1.60 H new ATOM 0 HB3 ALA A 5 -3.358 -2.876 -8.616 1.00 1.60 H new ATOM 87 N SER A 6 -7.036 -2.823 -7.470 1.00 1.63 N ATOM 88 CA SER A 6 -7.548 -2.837 -6.095 1.00 1.57 C ATOM 89 C SER A 6 -6.524 -3.443 -5.129 1.00 1.33 C ATOM 90 O SER A 6 -5.606 -4.157 -5.533 1.00 1.14 O ATOM 91 CB SER A 6 -8.894 -3.572 -6.026 1.00 1.73 C ATOM 92 OG SER A 6 -8.749 -4.977 -6.118 1.00 1.79 O ATOM 0 H SER A 6 -7.611 -3.352 -8.125 1.00 1.63 H new ATOM 0 HA SER A 6 -7.715 -1.806 -5.783 1.00 1.57 H new ATOM 0 HB2 SER A 6 -9.393 -3.322 -5.090 1.00 1.73 H new ATOM 0 HB3 SER A 6 -9.537 -3.223 -6.834 1.00 1.73 H new ATOM 0 HG SER A 6 -9.631 -5.401 -6.068 1.00 1.79 H new ATOM 98 N HIS A 7 -6.666 -3.177 -3.829 1.00 1.39 N ATOM 99 CA HIS A 7 -5.680 -3.588 -2.811 1.00 1.05 C ATOM 100 C HIS A 7 -5.541 -5.123 -2.764 1.00 0.85 C ATOM 101 O HIS A 7 -4.456 -5.679 -2.625 1.00 0.65 O ATOM 102 CB HIS A 7 -6.084 -3.010 -1.438 1.00 1.40 C ATOM 103 CG HIS A 7 -6.724 -1.634 -1.430 1.00 1.83 C ATOM 104 ND1 HIS A 7 -7.764 -1.250 -0.579 1.00 2.97 N ATOM 105 CD2 HIS A 7 -6.476 -0.599 -2.284 1.00 2.06 C ATOM 106 CE1 HIS A 7 -8.085 0.012 -0.907 1.00 3.72 C ATOM 107 NE2 HIS A 7 -7.322 0.427 -1.926 1.00 3.16 N ATOM 0 H HIS A 7 -7.465 -2.671 -3.446 1.00 1.39 H new ATOM 0 HA HIS A 7 -4.702 -3.189 -3.079 1.00 1.05 H new ATOM 0 HB2 HIS A 7 -6.776 -3.708 -0.967 1.00 1.40 H new ATOM 0 HB3 HIS A 7 -5.193 -2.973 -0.811 1.00 1.40 H new ATOM 0 HD2 HIS A 7 -5.754 -0.587 -3.087 1.00 2.06 H new ATOM 0 HE1 HIS A 7 -8.846 0.604 -0.421 1.00 3.72 H new ATOM 0 HE2 HIS A 7 -7.361 1.348 -2.363 1.00 3.16 H new ATOM 115 N LYS A 8 -6.665 -5.800 -2.992 1.00 1.11 N ATOM 116 CA LYS A 8 -6.812 -7.257 -3.148 1.00 1.06 C ATOM 117 C LYS A 8 -6.115 -7.790 -4.402 1.00 0.81 C ATOM 118 O LYS A 8 -5.274 -8.681 -4.299 1.00 0.67 O ATOM 119 CB LYS A 8 -8.305 -7.605 -3.130 1.00 1.49 C ATOM 120 CG LYS A 8 -8.564 -9.114 -3.228 1.00 2.12 C ATOM 121 CD LYS A 8 -8.092 -9.912 -1.998 1.00 2.83 C ATOM 122 CE LYS A 8 -8.572 -11.372 -1.988 1.00 3.79 C ATOM 123 NZ LYS A 8 -7.998 -12.166 -3.102 1.00 4.56 N ATOM 0 H LYS A 8 -7.560 -5.319 -3.079 1.00 1.11 H new ATOM 0 HA LYS A 8 -6.314 -7.750 -2.313 1.00 1.06 H new ATOM 0 HB2 LYS A 8 -8.752 -7.223 -2.212 1.00 1.49 H new ATOM 0 HB3 LYS A 8 -8.801 -7.101 -3.959 1.00 1.49 H new ATOM 0 HG2 LYS A 8 -9.632 -9.281 -3.368 1.00 2.12 H new ATOM 0 HG3 LYS A 8 -8.062 -9.502 -4.114 1.00 2.12 H new ATOM 0 HD2 LYS A 8 -7.003 -9.897 -1.962 1.00 2.83 H new ATOM 0 HD3 LYS A 8 -8.448 -9.416 -1.095 1.00 2.83 H new ATOM 0 HE2 LYS A 8 -8.300 -11.834 -1.039 1.00 3.79 H new ATOM 0 HE3 LYS A 8 -9.660 -11.394 -2.053 1.00 3.79 H new ATOM 0 HZ1 LYS A 8 -8.352 -13.142 -3.051 1.00 4.56 H new ATOM 0 HZ2 LYS A 8 -8.278 -11.743 -4.010 1.00 4.56 H new ATOM 0 HZ3 LYS A 8 -6.961 -12.170 -3.027 1.00 4.56 H new ATOM 137 N ASP A 9 -6.422 -7.232 -5.573 1.00 1.01 N ATOM 138 CA ASP A 9 -5.730 -7.515 -6.852 1.00 1.12 C ATOM 139 C ASP A 9 -4.199 -7.346 -6.712 1.00 1.03 C ATOM 140 O ASP A 9 -3.414 -8.191 -7.144 1.00 1.15 O ATOM 141 CB ASP A 9 -6.310 -6.583 -7.931 1.00 1.54 C ATOM 142 CG ASP A 9 -6.050 -6.977 -9.395 1.00 1.62 C ATOM 143 OD1 ASP A 9 -4.914 -7.360 -9.768 1.00 1.83 O ATOM 144 OD2 ASP A 9 -6.988 -6.855 -10.225 1.00 2.67 O ATOM 0 H ASP A 9 -7.176 -6.552 -5.672 1.00 1.01 H new ATOM 0 HA ASP A 9 -5.897 -8.552 -7.142 1.00 1.12 H new ATOM 0 HB2 ASP A 9 -7.388 -6.519 -7.782 1.00 1.54 H new ATOM 0 HB3 ASP A 9 -5.906 -5.583 -7.771 1.00 1.54 H new ATOM 149 N ALA A 10 -3.777 -6.296 -6.006 1.00 0.90 N ATOM 150 CA ALA A 10 -2.386 -5.997 -5.655 1.00 0.87 C ATOM 151 C ALA A 10 -1.752 -6.907 -4.572 1.00 0.72 C ATOM 152 O ALA A 10 -0.550 -6.815 -4.309 1.00 0.91 O ATOM 153 CB ALA A 10 -2.330 -4.529 -5.235 1.00 0.88 C ATOM 0 H ALA A 10 -4.426 -5.597 -5.646 1.00 0.90 H new ATOM 0 HA ALA A 10 -1.780 -6.201 -6.538 1.00 0.87 H new ATOM 0 HB1 ALA A 10 -1.307 -4.267 -4.965 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -2.659 -3.901 -6.063 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -2.984 -4.371 -4.377 1.00 0.88 H new ATOM 159 N GLY A 11 -2.523 -7.793 -3.941 1.00 0.63 N ATOM 160 CA GLY A 11 -2.026 -8.764 -2.959 1.00 0.92 C ATOM 161 C GLY A 11 -1.772 -8.213 -1.556 1.00 0.94 C ATOM 162 O GLY A 11 -0.923 -8.752 -0.837 1.00 1.17 O ATOM 0 H GLY A 11 -3.529 -7.859 -4.099 1.00 0.63 H new ATOM 0 HA2 GLY A 11 -2.745 -9.580 -2.885 1.00 0.92 H new ATOM 0 HA3 GLY A 11 -1.097 -9.192 -3.336 1.00 0.92 H new ATOM 166 N TYR A 12 -2.468 -7.145 -1.157 1.00 0.83 N ATOM 167 CA TYR A 12 -2.246 -6.488 0.130 1.00 1.02 C ATOM 168 C TYR A 12 -2.588 -7.351 1.350 1.00 1.37 C ATOM 169 O TYR A 12 -3.413 -8.274 1.297 1.00 1.51 O ATOM 170 CB TYR A 12 -2.883 -5.085 0.181 1.00 1.02 C ATOM 171 CG TYR A 12 -4.188 -4.927 0.954 1.00 1.46 C ATOM 172 CD1 TYR A 12 -5.320 -5.713 0.666 1.00 2.21 C ATOM 173 CD2 TYR A 12 -4.265 -3.956 1.972 1.00 2.70 C ATOM 174 CE1 TYR A 12 -6.509 -5.540 1.406 1.00 2.67 C ATOM 175 CE2 TYR A 12 -5.447 -3.774 2.711 1.00 3.15 C ATOM 176 CZ TYR A 12 -6.573 -4.573 2.434 1.00 2.64 C ATOM 177 OH TYR A 12 -7.710 -4.412 3.162 1.00 3.26 O ATOM 0 H TYR A 12 -3.201 -6.713 -1.719 1.00 0.83 H new ATOM 0 HA TYR A 12 -1.167 -6.348 0.200 1.00 1.02 H new ATOM 0 HB2 TYR A 12 -2.153 -4.401 0.612 1.00 1.02 H new ATOM 0 HB3 TYR A 12 -3.059 -4.759 -0.844 1.00 1.02 H new ATOM 0 HD1 TYR A 12 -5.278 -6.450 -0.123 1.00 2.21 H new ATOM 0 HD2 TYR A 12 -3.403 -3.342 2.188 1.00 2.70 H new ATOM 0 HE1 TYR A 12 -7.373 -6.149 1.186 1.00 2.67 H new ATOM 0 HE2 TYR A 12 -5.491 -3.025 3.488 1.00 3.15 H new ATOM 0 HH TYR A 12 -7.576 -3.704 3.826 1.00 3.26 H new ATOM 187 N GLN A 13 -1.941 -7.019 2.459 1.00 1.58 N ATOM 188 CA GLN A 13 -2.318 -7.402 3.812 1.00 1.67 C ATOM 189 C GLN A 13 -2.785 -6.154 4.566 1.00 1.56 C ATOM 190 O GLN A 13 -2.247 -5.064 4.397 1.00 1.64 O ATOM 191 CB GLN A 13 -1.175 -8.150 4.536 1.00 1.62 C ATOM 192 CG GLN A 13 0.236 -7.632 4.217 1.00 1.49 C ATOM 193 CD GLN A 13 1.316 -8.201 5.115 1.00 1.44 C ATOM 194 OE1 GLN A 13 1.410 -9.382 5.426 1.00 1.73 O ATOM 195 NE2 GLN A 13 2.178 -7.350 5.599 1.00 1.21 N ATOM 0 H GLN A 13 -1.097 -6.447 2.438 1.00 1.58 H new ATOM 0 HA GLN A 13 -3.145 -8.111 3.775 1.00 1.67 H new ATOM 0 HB2 GLN A 13 -1.338 -8.081 5.612 1.00 1.62 H new ATOM 0 HB3 GLN A 13 -1.227 -9.207 4.273 1.00 1.62 H new ATOM 0 HG2 GLN A 13 0.475 -7.872 3.181 1.00 1.49 H new ATOM 0 HG3 GLN A 13 0.241 -6.545 4.302 1.00 1.49 H new ATOM 0 HE21 GLN A 13 2.115 -6.363 5.351 1.00 1.21 H new ATOM 0 HE22 GLN A 13 2.915 -7.672 6.226 1.00 1.21 H new ATOM 204 N GLU A 14 -3.753 -6.322 5.461 1.00 1.50 N ATOM 205 CA GLU A 14 -4.293 -5.276 6.350 1.00 1.50 C ATOM 206 C GLU A 14 -3.314 -4.770 7.436 1.00 1.37 C ATOM 207 O GLU A 14 -3.712 -4.111 8.406 1.00 1.61 O ATOM 208 CB GLU A 14 -5.599 -5.806 6.949 1.00 1.76 C ATOM 209 CG GLU A 14 -5.366 -7.008 7.878 1.00 1.94 C ATOM 210 CD GLU A 14 -6.669 -7.543 8.485 1.00 2.25 C ATOM 211 OE1 GLU A 14 -7.354 -6.770 9.202 1.00 1.91 O ATOM 212 OE2 GLU A 14 -6.989 -8.745 8.309 1.00 3.69 O ATOM 0 H GLU A 14 -4.208 -7.225 5.600 1.00 1.50 H new ATOM 0 HA GLU A 14 -4.472 -4.384 5.749 1.00 1.50 H new ATOM 0 HB2 GLU A 14 -6.091 -5.009 7.506 1.00 1.76 H new ATOM 0 HB3 GLU A 14 -6.274 -6.097 6.144 1.00 1.76 H new ATOM 0 HG2 GLU A 14 -4.875 -7.805 7.319 1.00 1.94 H new ATOM 0 HG3 GLU A 14 -4.688 -6.717 8.680 1.00 1.94 H new ATOM 219 N SER A 15 -2.038 -5.120 7.286 1.00 1.13 N ATOM 220 CA SER A 15 -0.920 -4.782 8.168 1.00 1.02 C ATOM 221 C SER A 15 0.415 -4.526 7.447 1.00 0.75 C ATOM 222 O SER A 15 0.640 -5.004 6.331 1.00 0.95 O ATOM 223 CB SER A 15 -0.702 -5.880 9.214 1.00 1.39 C ATOM 224 OG SER A 15 -0.766 -7.191 8.676 1.00 1.81 O ATOM 0 H SER A 15 -1.736 -5.685 6.492 1.00 1.13 H new ATOM 0 HA SER A 15 -1.216 -3.843 8.635 1.00 1.02 H new ATOM 0 HB2 SER A 15 0.271 -5.735 9.685 1.00 1.39 H new ATOM 0 HB3 SER A 15 -1.453 -5.780 9.997 1.00 1.39 H new ATOM 0 HG SER A 15 -0.618 -7.845 9.390 1.00 1.81 H new ATOM 230 N PRO A 16 1.369 -3.851 8.117 1.00 0.51 N ATOM 231 CA PRO A 16 2.756 -3.746 7.666 1.00 0.36 C ATOM 232 C PRO A 16 3.434 -5.116 7.506 1.00 0.55 C ATOM 233 O PRO A 16 3.163 -6.052 8.267 1.00 0.72 O ATOM 234 CB PRO A 16 3.474 -2.922 8.740 1.00 0.29 C ATOM 235 CG PRO A 16 2.357 -2.147 9.438 1.00 0.47 C ATOM 236 CD PRO A 16 1.180 -3.114 9.358 1.00 0.59 C ATOM 0 HA PRO A 16 2.798 -3.283 6.680 1.00 0.36 H new ATOM 0 HB2 PRO A 16 4.010 -3.563 9.440 1.00 0.29 H new ATOM 0 HB3 PRO A 16 4.209 -2.248 8.299 1.00 0.29 H new ATOM 0 HG2 PRO A 16 2.614 -1.906 10.469 1.00 0.47 H new ATOM 0 HG3 PRO A 16 2.142 -1.204 8.935 1.00 0.47 H new ATOM 0 HD2 PRO A 16 1.165 -3.786 10.216 1.00 0.59 H new ATOM 0 HD3 PRO A 16 0.231 -2.578 9.356 1.00 0.59 H new ATOM 244 N ASN A 17 4.367 -5.218 6.562 1.00 0.65 N ATOM 245 CA ASN A 17 5.346 -6.302 6.464 1.00 0.94 C ATOM 246 C ASN A 17 6.603 -5.882 7.244 1.00 0.95 C ATOM 247 O ASN A 17 7.529 -5.292 6.685 1.00 1.16 O ATOM 248 CB ASN A 17 5.600 -6.613 4.978 1.00 1.28 C ATOM 249 CG ASN A 17 6.797 -7.522 4.719 1.00 1.77 C ATOM 250 OD1 ASN A 17 7.330 -8.194 5.597 1.00 1.84 O ATOM 251 ND2 ASN A 17 7.269 -7.575 3.498 1.00 2.18 N ATOM 0 H ASN A 17 4.467 -4.526 5.819 1.00 0.65 H new ATOM 0 HA ASN A 17 4.988 -7.229 6.911 1.00 0.94 H new ATOM 0 HB2 ASN A 17 4.708 -7.079 4.560 1.00 1.28 H new ATOM 0 HB3 ASN A 17 5.750 -5.675 4.444 1.00 1.28 H new ATOM 0 HD21 ASN A 17 8.070 -8.170 3.286 1.00 2.18 H new ATOM 0 HD22 ASN A 17 6.835 -7.022 2.759 1.00 2.18 H new ATOM 258 N GLY A 18 6.600 -6.139 8.554 1.00 0.91 N ATOM 259 CA GLY A 18 7.698 -5.802 9.459 1.00 1.11 C ATOM 260 C GLY A 18 8.096 -4.324 9.393 1.00 1.17 C ATOM 261 O GLY A 18 7.318 -3.436 9.761 1.00 1.23 O ATOM 0 H GLY A 18 5.818 -6.596 9.023 1.00 0.91 H new ATOM 0 HA2 GLY A 18 7.409 -6.049 10.480 1.00 1.11 H new ATOM 0 HA3 GLY A 18 8.564 -6.417 9.215 1.00 1.11 H new ATOM 265 N ALA A 19 9.307 -4.069 8.894 1.00 1.34 N ATOM 266 CA ALA A 19 9.869 -2.734 8.690 1.00 1.47 C ATOM 267 C ALA A 19 9.259 -1.934 7.515 1.00 1.37 C ATOM 268 O ALA A 19 9.606 -0.757 7.369 1.00 1.52 O ATOM 269 CB ALA A 19 11.389 -2.872 8.538 1.00 1.78 C ATOM 0 H ALA A 19 9.945 -4.813 8.611 1.00 1.34 H new ATOM 0 HA ALA A 19 9.610 -2.142 9.568 1.00 1.47 H new ATOM 0 HB1 ALA A 19 11.830 -1.887 8.385 1.00 1.78 H new ATOM 0 HB2 ALA A 19 11.806 -3.320 9.440 1.00 1.78 H new ATOM 0 HB3 ALA A 19 11.613 -3.507 7.681 1.00 1.78 H new ATOM 275 N LYS A 20 8.366 -2.500 6.686 1.00 1.24 N ATOM 276 CA LYS A 20 7.684 -1.789 5.587 1.00 1.27 C ATOM 277 C LYS A 20 6.166 -1.720 5.781 1.00 0.90 C ATOM 278 O LYS A 20 5.513 -2.734 6.009 1.00 0.63 O ATOM 279 CB LYS A 20 7.991 -2.441 4.227 1.00 1.49 C ATOM 280 CG LYS A 20 9.478 -2.718 3.947 1.00 1.80 C ATOM 281 CD LYS A 20 9.839 -4.192 4.178 1.00 1.88 C ATOM 282 CE LYS A 20 11.271 -4.500 3.722 1.00 2.10 C ATOM 283 NZ LYS A 20 11.448 -5.959 3.555 1.00 1.99 N ATOM 0 H LYS A 20 8.092 -3.480 6.760 1.00 1.24 H new ATOM 0 HA LYS A 20 8.074 -0.771 5.602 1.00 1.27 H new ATOM 0 HB2 LYS A 20 7.446 -3.383 4.164 1.00 1.49 H new ATOM 0 HB3 LYS A 20 7.605 -1.795 3.438 1.00 1.49 H new ATOM 0 HG2 LYS A 20 9.711 -2.444 2.918 1.00 1.80 H new ATOM 0 HG3 LYS A 20 10.092 -2.089 4.591 1.00 1.80 H new ATOM 0 HD2 LYS A 20 9.734 -4.432 5.236 1.00 1.88 H new ATOM 0 HD3 LYS A 20 9.139 -4.828 3.636 1.00 1.88 H new ATOM 0 HE2 LYS A 20 11.479 -3.990 2.781 1.00 2.10 H new ATOM 0 HE3 LYS A 20 11.984 -4.121 4.454 1.00 2.10 H new ATOM 0 HZ1 LYS A 20 12.421 -6.158 3.246 1.00 1.99 H new ATOM 0 HZ2 LYS A 20 11.268 -6.436 4.461 1.00 1.99 H new ATOM 0 HZ3 LYS A 20 10.779 -6.310 2.840 1.00 1.99 H new ATOM 297 N ARG A 21 5.587 -0.537 5.576 1.00 0.99 N ATOM 298 CA ARG A 21 4.146 -0.311 5.349 1.00 0.67 C ATOM 299 C ARG A 21 3.968 0.621 4.146 1.00 0.71 C ATOM 300 O ARG A 21 4.961 1.155 3.669 1.00 1.00 O ATOM 301 CB ARG A 21 3.492 0.206 6.648 1.00 0.89 C ATOM 302 CG ARG A 21 3.539 1.728 6.825 1.00 0.94 C ATOM 303 CD ARG A 21 2.835 2.188 8.103 1.00 1.31 C ATOM 304 NE ARG A 21 2.653 3.646 8.087 1.00 1.17 N ATOM 305 CZ ARG A 21 3.473 4.559 8.575 1.00 1.24 C ATOM 306 NH1 ARG A 21 4.609 4.269 9.142 1.00 1.56 N ATOM 307 NH2 ARG A 21 3.156 5.812 8.481 1.00 1.34 N ATOM 0 H ARG A 21 6.124 0.330 5.562 1.00 0.99 H new ATOM 0 HA ARG A 21 3.633 -1.240 5.102 1.00 0.67 H new ATOM 0 HB2 ARG A 21 2.451 -0.117 6.668 1.00 0.89 H new ATOM 0 HB3 ARG A 21 3.987 -0.261 7.499 1.00 0.89 H new ATOM 0 HG2 ARG A 21 4.578 2.057 6.847 1.00 0.94 H new ATOM 0 HG3 ARG A 21 3.072 2.206 5.964 1.00 0.94 H new ATOM 0 HD2 ARG A 21 1.867 1.695 8.191 1.00 1.31 H new ATOM 0 HD3 ARG A 21 3.422 1.897 8.975 1.00 1.31 H new ATOM 0 HE ARG A 21 1.798 3.991 7.650 1.00 1.17 H new ATOM 0 HH11 ARG A 21 4.903 3.296 9.226 1.00 1.56 H new ATOM 0 HH12 ARG A 21 5.204 5.015 9.502 1.00 1.56 H new ATOM 0 HH21 ARG A 21 2.281 6.084 8.034 1.00 1.34 H new ATOM 0 HH22 ARG A 21 3.782 6.526 8.854 1.00 1.34 H new ATOM 321 N CYS A 22 2.750 0.916 3.698 1.00 0.55 N ATOM 322 CA CYS A 22 2.506 1.918 2.654 1.00 0.53 C ATOM 323 C CYS A 22 3.154 3.290 2.924 1.00 0.78 C ATOM 324 O CYS A 22 3.981 3.780 2.155 1.00 1.33 O ATOM 325 CB CYS A 22 0.996 2.035 2.523 1.00 0.47 C ATOM 326 SG CYS A 22 0.409 0.453 1.967 1.00 0.29 S ATOM 0 H CYS A 22 1.902 0.469 4.046 1.00 0.55 H new ATOM 0 HA CYS A 22 2.977 1.589 1.728 1.00 0.53 H new ATOM 0 HB2 CYS A 22 0.544 2.302 3.478 1.00 0.47 H new ATOM 0 HB3 CYS A 22 0.728 2.818 1.814 1.00 0.47 H new ATOM 0 HG CYS A 22 -0.884 0.491 1.838 1.00 0.29 H new ATOM 331 N GLY A 23 2.893 3.863 4.095 1.00 0.89 N ATOM 332 CA GLY A 23 3.576 5.048 4.618 1.00 1.05 C ATOM 333 C GLY A 23 5.119 4.985 4.677 1.00 1.56 C ATOM 334 O GLY A 23 5.748 6.027 4.846 1.00 2.15 O ATOM 0 H GLY A 23 2.178 3.506 4.729 1.00 0.89 H new ATOM 0 HA2 GLY A 23 3.293 5.903 4.005 1.00 1.05 H new ATOM 0 HA3 GLY A 23 3.204 5.240 5.624 1.00 1.05 H new ATOM 338 N THR A 24 5.736 3.811 4.483 1.00 1.72 N ATOM 339 CA THR A 24 7.189 3.595 4.310 1.00 2.41 C ATOM 340 C THR A 24 7.536 2.752 3.060 1.00 2.25 C ATOM 341 O THR A 24 8.580 2.098 2.994 1.00 3.41 O ATOM 342 CB THR A 24 7.844 3.047 5.592 1.00 3.16 C ATOM 343 OG1 THR A 24 7.182 1.897 6.070 1.00 3.83 O ATOM 344 CG2 THR A 24 7.808 4.083 6.718 1.00 3.53 C ATOM 0 H THR A 24 5.212 2.937 4.439 1.00 1.72 H new ATOM 0 HA THR A 24 7.623 4.578 4.126 1.00 2.41 H new ATOM 0 HB THR A 24 8.871 2.804 5.321 1.00 3.16 H new ATOM 0 HG1 THR A 24 7.627 1.578 6.883 1.00 3.83 H new ATOM 0 HG21 THR A 24 8.277 3.668 7.610 1.00 3.53 H new ATOM 0 HG22 THR A 24 8.348 4.977 6.407 1.00 3.53 H new ATOM 0 HG23 THR A 24 6.773 4.343 6.940 1.00 3.53 H new ATOM 352 N CYS A 25 6.664 2.756 2.042 1.00 1.20 N ATOM 353 CA CYS A 25 6.845 2.084 0.750 1.00 0.96 C ATOM 354 C CYS A 25 7.765 2.874 -0.194 1.00 0.96 C ATOM 355 O CYS A 25 8.316 3.927 0.148 1.00 2.19 O ATOM 356 CB CYS A 25 5.460 1.777 0.142 1.00 0.97 C ATOM 357 SG CYS A 25 5.453 0.930 -1.467 1.00 0.54 S ATOM 0 H CYS A 25 5.774 3.250 2.101 1.00 1.20 H new ATOM 0 HA CYS A 25 7.362 1.137 0.907 1.00 0.96 H new ATOM 0 HB2 CYS A 25 4.903 1.166 0.852 1.00 0.97 H new ATOM 0 HB3 CYS A 25 4.918 2.717 0.036 1.00 0.97 H new ATOM 0 HG CYS A 25 6.079 -0.205 -1.363 1.00 0.54 H new ATOM 362 N ARG A 26 7.932 2.371 -1.417 1.00 1.15 N ATOM 363 CA ARG A 26 8.783 2.969 -2.458 1.00 1.60 C ATOM 364 C ARG A 26 8.017 3.844 -3.459 1.00 1.35 C ATOM 365 O ARG A 26 8.681 4.549 -4.221 1.00 1.86 O ATOM 366 CB ARG A 26 9.650 1.882 -3.124 1.00 2.28 C ATOM 367 CG ARG A 26 10.527 1.134 -2.102 1.00 3.06 C ATOM 368 CD ARG A 26 11.496 0.154 -2.772 1.00 4.24 C ATOM 369 NE ARG A 26 12.713 0.823 -3.272 1.00 4.77 N ATOM 370 CZ ARG A 26 13.859 0.246 -3.576 1.00 6.02 C ATOM 371 NH1 ARG A 26 13.994 -1.033 -3.736 1.00 7.02 N ATOM 372 NH2 ARG A 26 14.923 0.960 -3.758 1.00 6.66 N ATOM 0 H ARG A 26 7.470 1.515 -1.724 1.00 1.15 H new ATOM 0 HA ARG A 26 9.454 3.674 -1.967 1.00 1.60 H new ATOM 0 HB2 ARG A 26 9.005 1.169 -3.638 1.00 2.28 H new ATOM 0 HB3 ARG A 26 10.287 2.340 -3.881 1.00 2.28 H new ATOM 0 HG2 ARG A 26 11.093 1.857 -1.515 1.00 3.06 H new ATOM 0 HG3 ARG A 26 9.887 0.590 -1.407 1.00 3.06 H new ATOM 0 HD2 ARG A 26 11.777 -0.621 -2.058 1.00 4.24 H new ATOM 0 HD3 ARG A 26 10.991 -0.343 -3.600 1.00 4.24 H new ATOM 0 HE ARG A 26 12.662 1.834 -3.395 1.00 4.77 H new ATOM 0 HH11 ARG A 26 13.188 -1.648 -3.627 1.00 7.02 H new ATOM 0 HH12 ARG A 26 14.906 -1.424 -3.971 1.00 7.02 H new ATOM 0 HH21 ARG A 26 14.878 1.975 -3.666 1.00 6.66 H new ATOM 0 HH22 ARG A 26 15.807 0.508 -3.993 1.00 6.66 H new ATOM 386 N GLN A 27 6.672 3.855 -3.458 1.00 0.91 N ATOM 387 CA GLN A 27 5.885 4.786 -4.302 1.00 1.31 C ATOM 388 C GLN A 27 4.486 5.176 -3.749 1.00 1.30 C ATOM 389 O GLN A 27 3.548 5.396 -4.511 1.00 2.04 O ATOM 390 CB GLN A 27 5.836 4.247 -5.754 1.00 2.25 C ATOM 391 CG GLN A 27 5.711 5.327 -6.845 1.00 3.16 C ATOM 392 CD GLN A 27 6.913 6.267 -6.908 1.00 3.60 C ATOM 393 OE1 GLN A 27 7.987 5.925 -7.388 1.00 3.43 O ATOM 394 NE2 GLN A 27 6.780 7.474 -6.406 1.00 5.10 N ATOM 0 H GLN A 27 6.103 3.232 -2.884 1.00 0.91 H new ATOM 0 HA GLN A 27 6.413 5.740 -4.286 1.00 1.31 H new ATOM 0 HB2 GLN A 27 6.739 3.666 -5.941 1.00 2.25 H new ATOM 0 HB3 GLN A 27 4.993 3.562 -5.843 1.00 2.25 H new ATOM 0 HG2 GLN A 27 5.587 4.842 -7.813 1.00 3.16 H new ATOM 0 HG3 GLN A 27 4.810 5.913 -6.664 1.00 3.16 H new ATOM 0 HE21 GLN A 27 5.888 7.764 -6.005 1.00 5.10 H new ATOM 0 HE22 GLN A 27 7.569 8.121 -6.417 1.00 5.10 H new ATOM 403 N PHE A 28 4.324 5.301 -2.428 1.00 1.08 N ATOM 404 CA PHE A 28 3.051 5.701 -1.788 1.00 0.91 C ATOM 405 C PHE A 28 2.625 7.138 -2.131 1.00 0.74 C ATOM 406 O PHE A 28 3.473 7.987 -2.425 1.00 0.89 O ATOM 407 CB PHE A 28 3.217 5.565 -0.277 1.00 0.92 C ATOM 408 CG PHE A 28 2.030 5.965 0.585 1.00 0.83 C ATOM 409 CD1 PHE A 28 0.894 5.139 0.657 1.00 2.10 C ATOM 410 CD2 PHE A 28 2.065 7.155 1.338 1.00 2.09 C ATOM 411 CE1 PHE A 28 -0.175 5.475 1.508 1.00 2.06 C ATOM 412 CE2 PHE A 28 0.982 7.505 2.167 1.00 2.18 C ATOM 413 CZ PHE A 28 -0.135 6.658 2.263 1.00 0.97 C ATOM 0 H PHE A 28 5.075 5.127 -1.760 1.00 1.08 H new ATOM 0 HA PHE A 28 2.265 5.048 -2.168 1.00 0.91 H new ATOM 0 HB2 PHE A 28 3.463 4.526 -0.055 1.00 0.92 H new ATOM 0 HB3 PHE A 28 4.074 6.167 0.026 1.00 0.92 H new ATOM 0 HD1 PHE A 28 0.842 4.243 0.056 1.00 2.10 H new ATOM 0 HD2 PHE A 28 2.927 7.803 1.279 1.00 2.09 H new ATOM 0 HE1 PHE A 28 -1.030 4.820 1.581 1.00 2.06 H new ATOM 0 HE2 PHE A 28 1.010 8.426 2.730 1.00 2.18 H new ATOM 0 HZ PHE A 28 -0.958 6.915 2.914 1.00 0.97 H new ATOM 423 N ARG A 29 1.329 7.461 -2.034 1.00 0.60 N ATOM 424 CA ARG A 29 0.776 8.768 -2.419 1.00 0.54 C ATOM 425 C ARG A 29 -0.022 9.417 -1.267 1.00 0.59 C ATOM 426 O ARG A 29 -1.174 9.050 -1.037 1.00 0.67 O ATOM 427 CB ARG A 29 -0.047 8.557 -3.703 1.00 0.55 C ATOM 428 CG ARG A 29 -0.542 9.849 -4.347 1.00 0.74 C ATOM 429 CD ARG A 29 0.606 10.739 -4.849 1.00 0.94 C ATOM 430 NE ARG A 29 0.097 11.972 -5.475 1.00 1.18 N ATOM 431 CZ ARG A 29 0.654 12.672 -6.449 1.00 1.89 C ATOM 432 NH1 ARG A 29 1.777 12.328 -7.017 1.00 2.82 N ATOM 433 NH2 ARG A 29 0.078 13.759 -6.870 1.00 2.04 N ATOM 0 H ARG A 29 0.624 6.813 -1.681 1.00 0.60 H new ATOM 0 HA ARG A 29 1.573 9.483 -2.624 1.00 0.54 H new ATOM 0 HB2 ARG A 29 0.561 8.013 -4.426 1.00 0.55 H new ATOM 0 HB3 ARG A 29 -0.906 7.927 -3.471 1.00 0.55 H new ATOM 0 HG2 ARG A 29 -1.199 9.605 -5.182 1.00 0.74 H new ATOM 0 HG3 ARG A 29 -1.138 10.405 -3.624 1.00 0.74 H new ATOM 0 HD2 ARG A 29 1.260 10.996 -4.016 1.00 0.94 H new ATOM 0 HD3 ARG A 29 1.209 10.186 -5.569 1.00 0.94 H new ATOM 0 HE ARG A 29 -0.789 12.327 -5.115 1.00 1.18 H new ATOM 0 HH11 ARG A 29 2.265 11.486 -6.713 1.00 2.82 H new ATOM 0 HH12 ARG A 29 2.167 12.901 -7.765 1.00 2.82 H new ATOM 0 HH21 ARG A 29 -0.799 14.067 -6.449 1.00 2.04 H new ATOM 0 HH22 ARG A 29 0.503 14.303 -7.621 1.00 2.04 H new ATOM 447 N PRO A 30 0.548 10.395 -0.534 1.00 0.75 N ATOM 448 CA PRO A 30 -0.152 11.038 0.578 1.00 0.88 C ATOM 449 C PRO A 30 -1.361 11.876 0.103 1.00 0.89 C ATOM 450 O PRO A 30 -1.337 12.392 -1.021 1.00 0.86 O ATOM 451 CB PRO A 30 0.908 11.886 1.291 1.00 1.11 C ATOM 452 CG PRO A 30 1.895 12.228 0.177 1.00 1.58 C ATOM 453 CD PRO A 30 1.879 10.972 -0.694 1.00 0.99 C ATOM 0 HA PRO A 30 -0.587 10.302 1.254 1.00 0.88 H new ATOM 0 HB2 PRO A 30 0.474 12.783 1.733 1.00 1.11 H new ATOM 0 HB3 PRO A 30 1.389 11.333 2.098 1.00 1.11 H new ATOM 0 HG2 PRO A 30 1.583 13.111 -0.382 1.00 1.58 H new ATOM 0 HG3 PRO A 30 2.891 12.434 0.569 1.00 1.58 H new ATOM 0 HD2 PRO A 30 2.076 11.217 -1.738 1.00 0.99 H new ATOM 0 HD3 PRO A 30 2.651 10.269 -0.381 1.00 0.99 H new ATOM 461 N PRO A 31 -2.402 12.053 0.943 1.00 1.01 N ATOM 462 CA PRO A 31 -2.506 11.567 2.325 1.00 1.14 C ATOM 463 C PRO A 31 -2.878 10.080 2.471 1.00 1.14 C ATOM 464 O PRO A 31 -2.542 9.483 3.499 1.00 1.29 O ATOM 465 CB PRO A 31 -3.606 12.431 2.950 1.00 1.24 C ATOM 466 CG PRO A 31 -4.535 12.709 1.773 1.00 1.16 C ATOM 467 CD PRO A 31 -3.539 12.911 0.631 1.00 1.08 C ATOM 0 HA PRO A 31 -1.531 11.645 2.806 1.00 1.14 H new ATOM 0 HB2 PRO A 31 -4.121 11.908 3.756 1.00 1.24 H new ATOM 0 HB3 PRO A 31 -3.204 13.352 3.373 1.00 1.24 H new ATOM 0 HG2 PRO A 31 -5.213 11.877 1.582 1.00 1.16 H new ATOM 0 HG3 PRO A 31 -5.152 13.592 1.939 1.00 1.16 H new ATOM 0 HD2 PRO A 31 -3.982 12.641 -0.327 1.00 1.08 H new ATOM 0 HD3 PRO A 31 -3.233 13.955 0.558 1.00 1.08 H new ATOM 475 N SER A 32 -3.588 9.492 1.503 1.00 1.04 N ATOM 476 CA SER A 32 -4.308 8.220 1.678 1.00 1.08 C ATOM 477 C SER A 32 -4.533 7.470 0.354 1.00 0.96 C ATOM 478 O SER A 32 -5.651 7.043 0.068 1.00 1.11 O ATOM 479 CB SER A 32 -5.645 8.486 2.398 1.00 1.37 C ATOM 480 OG SER A 32 -6.488 9.327 1.628 1.00 1.77 O ATOM 0 H SER A 32 -3.682 9.886 0.567 1.00 1.04 H new ATOM 0 HA SER A 32 -3.684 7.567 2.288 1.00 1.08 H new ATOM 0 HB2 SER A 32 -6.151 7.540 2.591 1.00 1.37 H new ATOM 0 HB3 SER A 32 -5.453 8.948 3.366 1.00 1.37 H new ATOM 0 HG SER A 32 -7.329 9.476 2.109 1.00 1.77 H new ATOM 486 N SER A 33 -3.504 7.346 -0.487 1.00 0.84 N ATOM 487 CA SER A 33 -3.554 6.670 -1.794 1.00 0.79 C ATOM 488 C SER A 33 -2.230 5.979 -2.128 1.00 0.56 C ATOM 489 O SER A 33 -1.211 6.195 -1.473 1.00 0.50 O ATOM 490 CB SER A 33 -3.877 7.677 -2.903 1.00 0.83 C ATOM 491 OG SER A 33 -5.205 8.133 -2.777 1.00 1.07 O ATOM 0 H SER A 33 -2.581 7.724 -0.274 1.00 0.84 H new ATOM 0 HA SER A 33 -4.337 5.914 -1.732 1.00 0.79 H new ATOM 0 HB2 SER A 33 -3.189 8.521 -2.850 1.00 0.83 H new ATOM 0 HB3 SER A 33 -3.736 7.212 -3.879 1.00 0.83 H new ATOM 0 HG SER A 33 -5.399 8.777 -3.490 1.00 1.07 H new ATOM 497 N CYS A 34 -2.220 5.159 -3.178 1.00 0.60 N ATOM 498 CA CYS A 34 -0.995 4.605 -3.753 1.00 0.41 C ATOM 499 C CYS A 34 -0.827 4.987 -5.239 1.00 0.53 C ATOM 500 O CYS A 34 -1.632 5.745 -5.796 1.00 0.81 O ATOM 501 CB CYS A 34 -1.016 3.106 -3.459 1.00 0.31 C ATOM 502 SG CYS A 34 0.537 2.344 -3.895 1.00 0.33 S ATOM 0 H CYS A 34 -3.069 4.858 -3.657 1.00 0.60 H new ATOM 0 HA CYS A 34 -0.101 5.032 -3.299 1.00 0.41 H new ATOM 0 HB2 CYS A 34 -1.220 2.943 -2.401 1.00 0.31 H new ATOM 0 HB3 CYS A 34 -1.825 2.634 -4.016 1.00 0.31 H new ATOM 0 HG CYS A 34 0.486 1.072 -3.631 1.00 0.33 H new ATOM 507 N ILE A 35 0.251 4.493 -5.852 1.00 0.67 N ATOM 508 CA ILE A 35 0.595 4.626 -7.282 1.00 0.84 C ATOM 509 C ILE A 35 0.708 3.246 -7.932 1.00 0.82 C ATOM 510 O ILE A 35 0.163 3.029 -9.013 1.00 1.36 O ATOM 511 CB ILE A 35 1.921 5.401 -7.458 1.00 1.04 C ATOM 512 CG1 ILE A 35 1.845 6.844 -6.920 1.00 1.14 C ATOM 513 CG2 ILE A 35 2.412 5.407 -8.918 1.00 1.35 C ATOM 514 CD1 ILE A 35 0.877 7.777 -7.665 1.00 2.92 C ATOM 0 H ILE A 35 0.952 3.957 -5.340 1.00 0.67 H new ATOM 0 HA ILE A 35 -0.202 5.186 -7.772 1.00 0.84 H new ATOM 0 HB ILE A 35 2.650 4.858 -6.857 1.00 1.04 H new ATOM 0 HG12 ILE A 35 1.552 6.807 -5.871 1.00 1.14 H new ATOM 0 HG13 ILE A 35 2.843 7.280 -6.957 1.00 1.14 H new ATOM 0 HG21 ILE A 35 3.346 5.964 -8.985 1.00 1.35 H new ATOM 0 HG22 ILE A 35 2.576 4.382 -9.251 1.00 1.35 H new ATOM 0 HG23 ILE A 35 1.662 5.879 -9.552 1.00 1.35 H new ATOM 0 HD11 ILE A 35 0.900 8.766 -7.207 1.00 2.92 H new ATOM 0 HD12 ILE A 35 1.178 7.854 -8.710 1.00 2.92 H new ATOM 0 HD13 ILE A 35 -0.134 7.374 -7.607 1.00 2.92 H new ATOM 526 N THR A 36 1.390 2.311 -7.269 1.00 0.60 N ATOM 527 CA THR A 36 1.468 0.887 -7.633 1.00 0.79 C ATOM 528 C THR A 36 0.200 0.112 -7.256 1.00 0.95 C ATOM 529 O THR A 36 -0.046 -0.970 -7.791 1.00 1.45 O ATOM 530 CB THR A 36 2.717 0.238 -7.000 1.00 1.22 C ATOM 531 OG1 THR A 36 3.219 0.977 -5.901 1.00 1.25 O ATOM 532 CG2 THR A 36 3.841 0.191 -8.030 1.00 2.65 C ATOM 0 H THR A 36 1.926 2.529 -6.429 1.00 0.60 H new ATOM 0 HA THR A 36 1.553 0.837 -8.719 1.00 0.79 H new ATOM 0 HB THR A 36 2.410 -0.752 -6.664 1.00 1.22 H new ATOM 0 HG1 THR A 36 4.007 0.524 -5.535 1.00 1.25 H new ATOM 0 HG21 THR A 36 4.724 -0.267 -7.584 1.00 2.65 H new ATOM 0 HG22 THR A 36 3.522 -0.397 -8.890 1.00 2.65 H new ATOM 0 HG23 THR A 36 4.082 1.204 -8.353 1.00 2.65 H new ATOM 540 N VAL A 37 -0.635 0.701 -6.397 1.00 0.75 N ATOM 541 CA VAL A 37 -1.962 0.241 -5.962 1.00 0.78 C ATOM 542 C VAL A 37 -2.947 1.425 -6.035 1.00 0.80 C ATOM 543 O VAL A 37 -2.552 2.553 -6.329 1.00 0.93 O ATOM 544 CB VAL A 37 -1.840 -0.387 -4.549 1.00 0.88 C ATOM 545 CG1 VAL A 37 -3.139 -1.012 -4.033 1.00 1.58 C ATOM 546 CG2 VAL A 37 -0.777 -1.490 -4.548 1.00 1.77 C ATOM 0 H VAL A 37 -0.383 1.583 -5.950 1.00 0.75 H new ATOM 0 HA VAL A 37 -2.356 -0.537 -6.616 1.00 0.78 H new ATOM 0 HB VAL A 37 -1.573 0.441 -3.893 1.00 0.88 H new ATOM 0 HG11 VAL A 37 -2.973 -1.430 -3.040 1.00 1.58 H new ATOM 0 HG12 VAL A 37 -3.914 -0.248 -3.980 1.00 1.58 H new ATOM 0 HG13 VAL A 37 -3.456 -1.804 -4.711 1.00 1.58 H new ATOM 0 HG21 VAL A 37 -0.702 -1.922 -3.550 1.00 1.77 H new ATOM 0 HG22 VAL A 37 -1.058 -2.267 -5.259 1.00 1.77 H new ATOM 0 HG23 VAL A 37 0.186 -1.067 -4.834 1.00 1.77 H new ATOM 556 N GLU A 38 -4.242 1.186 -5.851 1.00 0.90 N ATOM 557 CA GLU A 38 -5.331 2.164 -5.995 1.00 0.91 C ATOM 558 C GLU A 38 -5.319 3.438 -5.120 1.00 1.23 C ATOM 559 O GLU A 38 -4.597 3.576 -4.130 1.00 1.69 O ATOM 560 CB GLU A 38 -6.675 1.421 -5.810 1.00 1.09 C ATOM 561 CG GLU A 38 -7.294 1.070 -7.161 1.00 1.18 C ATOM 562 CD GLU A 38 -7.950 2.278 -7.838 1.00 2.14 C ATOM 563 OE1 GLU A 38 -7.295 3.338 -7.975 1.00 3.72 O ATOM 564 OE2 GLU A 38 -9.136 2.173 -8.241 1.00 2.35 O ATOM 0 H GLU A 38 -4.584 0.263 -5.584 1.00 0.90 H new ATOM 0 HA GLU A 38 -5.177 2.573 -6.994 1.00 0.91 H new ATOM 0 HB2 GLU A 38 -6.516 0.511 -5.231 1.00 1.09 H new ATOM 0 HB3 GLU A 38 -7.364 2.044 -5.241 1.00 1.09 H new ATOM 0 HG2 GLU A 38 -6.523 0.665 -7.816 1.00 1.18 H new ATOM 0 HG3 GLU A 38 -8.039 0.286 -7.023 1.00 1.18 H new ATOM 571 N SER A 39 -6.205 4.365 -5.502 1.00 1.31 N ATOM 572 CA SER A 39 -6.659 5.532 -4.739 1.00 1.77 C ATOM 573 C SER A 39 -8.160 5.406 -4.386 1.00 1.97 C ATOM 574 O SER A 39 -8.970 5.162 -5.288 1.00 2.10 O ATOM 575 CB SER A 39 -6.402 6.811 -5.558 1.00 2.09 C ATOM 576 OG SER A 39 -7.012 6.760 -6.843 1.00 2.79 O ATOM 0 H SER A 39 -6.655 4.315 -6.416 1.00 1.31 H new ATOM 0 HA SER A 39 -6.099 5.585 -3.805 1.00 1.77 H new ATOM 0 HB2 SER A 39 -6.783 7.673 -5.011 1.00 2.09 H new ATOM 0 HB3 SER A 39 -5.328 6.956 -5.673 1.00 2.09 H new ATOM 0 HG SER A 39 -7.847 6.250 -6.789 1.00 2.79 H new ATOM 582 N PRO A 40 -8.587 5.561 -3.114 1.00 2.01 N ATOM 583 CA PRO A 40 -7.776 5.620 -1.893 1.00 1.76 C ATOM 584 C PRO A 40 -7.105 4.280 -1.541 1.00 1.65 C ATOM 585 O PRO A 40 -7.458 3.232 -2.093 1.00 2.13 O ATOM 586 CB PRO A 40 -8.735 6.045 -0.766 1.00 1.80 C ATOM 587 CG PRO A 40 -9.968 6.582 -1.486 1.00 2.94 C ATOM 588 CD PRO A 40 -9.986 5.760 -2.769 1.00 2.37 C ATOM 0 HA PRO A 40 -6.956 6.324 -2.035 1.00 1.76 H new ATOM 0 HB2 PRO A 40 -8.988 5.202 -0.123 1.00 1.80 H new ATOM 0 HB3 PRO A 40 -8.285 6.807 -0.130 1.00 1.80 H new ATOM 0 HG2 PRO A 40 -10.875 6.438 -0.899 1.00 2.94 H new ATOM 0 HG3 PRO A 40 -9.886 7.650 -1.689 1.00 2.94 H new ATOM 0 HD2 PRO A 40 -10.494 4.807 -2.619 1.00 2.37 H new ATOM 0 HD3 PRO A 40 -10.517 6.283 -3.564 1.00 2.37 H new ATOM 596 N ILE A 41 -6.185 4.329 -0.575 1.00 1.09 N ATOM 597 CA ILE A 41 -5.461 3.208 0.049 1.00 0.93 C ATOM 598 C ILE A 41 -5.294 3.481 1.562 1.00 0.81 C ATOM 599 O ILE A 41 -5.392 4.628 2.007 1.00 0.79 O ATOM 600 CB ILE A 41 -4.101 2.992 -0.676 1.00 0.80 C ATOM 601 CG1 ILE A 41 -3.852 1.534 -1.112 1.00 1.13 C ATOM 602 CG2 ILE A 41 -2.888 3.552 0.087 1.00 1.30 C ATOM 603 CD1 ILE A 41 -3.880 0.464 -0.012 1.00 1.37 C ATOM 0 H ILE A 41 -5.901 5.223 -0.174 1.00 1.09 H new ATOM 0 HA ILE A 41 -6.029 2.283 -0.054 1.00 0.93 H new ATOM 0 HB ILE A 41 -4.203 3.585 -1.585 1.00 0.80 H new ATOM 0 HG12 ILE A 41 -4.601 1.271 -1.859 1.00 1.13 H new ATOM 0 HG13 ILE A 41 -2.881 1.489 -1.604 1.00 1.13 H new ATOM 0 HG21 ILE A 41 -1.979 3.361 -0.484 1.00 1.30 H new ATOM 0 HG22 ILE A 41 -3.010 4.626 0.227 1.00 1.30 H new ATOM 0 HG23 ILE A 41 -2.814 3.066 1.060 1.00 1.30 H new ATOM 0 HD11 ILE A 41 -3.691 -0.515 -0.452 1.00 1.37 H new ATOM 0 HD12 ILE A 41 -3.111 0.684 0.729 1.00 1.37 H new ATOM 0 HD13 ILE A 41 -4.858 0.463 0.470 1.00 1.37 H new ATOM 615 N SER A 42 -5.000 2.453 2.359 1.00 1.03 N ATOM 616 CA SER A 42 -4.645 2.582 3.783 1.00 1.19 C ATOM 617 C SER A 42 -3.154 2.844 3.977 1.00 1.07 C ATOM 618 O SER A 42 -2.328 2.152 3.393 1.00 0.98 O ATOM 619 CB SER A 42 -5.045 1.296 4.495 1.00 1.57 C ATOM 620 OG SER A 42 -4.695 1.283 5.866 1.00 1.86 O ATOM 0 H SER A 42 -5.000 1.487 2.032 1.00 1.03 H new ATOM 0 HA SER A 42 -5.177 3.436 4.201 1.00 1.19 H new ATOM 0 HB2 SER A 42 -6.122 1.157 4.401 1.00 1.57 H new ATOM 0 HB3 SER A 42 -4.569 0.451 3.998 1.00 1.57 H new ATOM 0 HG SER A 42 -4.978 0.435 6.268 1.00 1.86 H new ATOM 626 N GLU A 43 -2.771 3.773 4.859 1.00 1.15 N ATOM 627 CA GLU A 43 -1.353 4.114 5.071 1.00 1.10 C ATOM 628 C GLU A 43 -0.517 2.994 5.724 1.00 1.05 C ATOM 629 O GLU A 43 0.699 3.140 5.855 1.00 1.04 O ATOM 630 CB GLU A 43 -1.186 5.447 5.823 1.00 1.24 C ATOM 631 CG GLU A 43 -1.539 5.392 7.313 1.00 1.31 C ATOM 632 CD GLU A 43 -0.836 6.485 8.142 1.00 1.50 C ATOM 633 OE1 GLU A 43 -1.528 7.372 8.702 1.00 2.50 O ATOM 634 OE2 GLU A 43 0.411 6.442 8.301 1.00 1.90 O ATOM 0 H GLU A 43 -3.420 4.304 5.439 1.00 1.15 H new ATOM 0 HA GLU A 43 -0.945 4.234 4.067 1.00 1.10 H new ATOM 0 HB2 GLU A 43 -0.153 5.779 5.721 1.00 1.24 H new ATOM 0 HB3 GLU A 43 -1.812 6.200 5.343 1.00 1.24 H new ATOM 0 HG2 GLU A 43 -2.618 5.494 7.429 1.00 1.31 H new ATOM 0 HG3 GLU A 43 -1.267 4.413 7.709 1.00 1.31 H new ATOM 641 N ASN A 44 -1.146 1.881 6.114 1.00 1.07 N ATOM 642 CA ASN A 44 -0.501 0.704 6.700 1.00 1.03 C ATOM 643 C ASN A 44 -0.677 -0.610 5.901 1.00 1.01 C ATOM 644 O ASN A 44 -0.099 -1.624 6.291 1.00 1.55 O ATOM 645 CB ASN A 44 -0.942 0.587 8.172 1.00 1.19 C ATOM 646 CG ASN A 44 -2.399 0.272 8.367 1.00 1.75 C ATOM 647 OD1 ASN A 44 -2.885 -0.812 8.071 1.00 2.51 O ATOM 648 ND2 ASN A 44 -3.132 1.201 8.919 1.00 2.08 N ATOM 0 H ASN A 44 -2.156 1.772 6.027 1.00 1.07 H new ATOM 0 HA ASN A 44 0.577 0.859 6.650 1.00 1.03 H new ATOM 0 HB2 ASN A 44 -0.348 -0.189 8.655 1.00 1.19 H new ATOM 0 HB3 ASN A 44 -0.715 1.524 8.681 1.00 1.19 H new ATOM 0 HD21 ASN A 44 -4.119 1.027 9.107 1.00 2.08 H new ATOM 0 HD22 ASN A 44 -2.717 2.101 9.162 1.00 2.08 H new ATOM 655 N GLY A 45 -1.440 -0.603 4.805 1.00 1.06 N ATOM 656 CA GLY A 45 -1.869 -1.802 4.071 1.00 1.11 C ATOM 657 C GLY A 45 -0.855 -2.376 3.071 1.00 1.22 C ATOM 658 O GLY A 45 -1.152 -2.412 1.881 1.00 2.38 O ATOM 0 H GLY A 45 -1.788 0.261 4.390 1.00 1.06 H new ATOM 0 HA2 GLY A 45 -2.115 -2.579 4.795 1.00 1.11 H new ATOM 0 HA3 GLY A 45 -2.787 -1.566 3.533 1.00 1.11 H new ATOM 662 N TRP A 46 0.321 -2.823 3.530 1.00 0.71 N ATOM 663 CA TRP A 46 1.418 -3.252 2.641 1.00 0.47 C ATOM 664 C TRP A 46 1.011 -4.342 1.632 1.00 0.55 C ATOM 665 O TRP A 46 0.325 -5.307 1.983 1.00 0.73 O ATOM 666 CB TRP A 46 2.613 -3.742 3.468 1.00 0.46 C ATOM 667 CG TRP A 46 3.824 -4.143 2.672 1.00 0.62 C ATOM 668 CD1 TRP A 46 4.817 -3.314 2.276 1.00 0.82 C ATOM 669 CD2 TRP A 46 4.135 -5.442 2.071 1.00 0.80 C ATOM 670 NE1 TRP A 46 5.722 -4.006 1.494 1.00 1.03 N ATOM 671 CE2 TRP A 46 5.336 -5.315 1.309 1.00 1.03 C ATOM 672 CE3 TRP A 46 3.498 -6.703 2.046 1.00 0.92 C ATOM 673 CZ2 TRP A 46 5.863 -6.372 0.550 1.00 1.30 C ATOM 674 CZ3 TRP A 46 4.019 -7.773 1.292 1.00 1.20 C ATOM 675 CH2 TRP A 46 5.195 -7.606 0.537 1.00 1.37 C ATOM 0 H TRP A 46 0.542 -2.899 4.523 1.00 0.71 H new ATOM 0 HA TRP A 46 1.691 -2.371 2.059 1.00 0.47 H new ATOM 0 HB2 TRP A 46 2.900 -2.953 4.163 1.00 0.46 H new ATOM 0 HB3 TRP A 46 2.294 -4.595 4.067 1.00 0.46 H new ATOM 0 HD1 TRP A 46 4.891 -2.268 2.533 1.00 0.82 H new ATOM 0 HE1 TRP A 46 6.571 -3.598 1.102 1.00 1.03 H new ATOM 0 HE3 TRP A 46 2.593 -6.850 2.617 1.00 0.92 H new ATOM 0 HZ2 TRP A 46 6.772 -6.237 -0.017 1.00 1.30 H new ATOM 0 HZ3 TRP A 46 3.513 -8.727 1.293 1.00 1.20 H new ATOM 0 HH2 TRP A 46 5.582 -8.425 -0.051 1.00 1.37 H new ATOM 686 N CYS A 47 1.502 -4.245 0.392 1.00 0.56 N ATOM 687 CA CYS A 47 1.211 -5.180 -0.693 1.00 0.56 C ATOM 688 C CYS A 47 2.463 -5.711 -1.397 1.00 0.51 C ATOM 689 O CYS A 47 3.550 -5.144 -1.310 1.00 0.51 O ATOM 690 CB CYS A 47 0.285 -4.456 -1.676 1.00 0.55 C ATOM 691 SG CYS A 47 1.299 -3.400 -2.718 1.00 0.41 S ATOM 0 H CYS A 47 2.130 -3.492 0.111 1.00 0.56 H new ATOM 0 HA CYS A 47 0.733 -6.067 -0.277 1.00 0.56 H new ATOM 0 HB2 CYS A 47 -0.264 -5.176 -2.283 1.00 0.55 H new ATOM 0 HB3 CYS A 47 -0.454 -3.863 -1.137 1.00 0.55 H new ATOM 0 HG CYS A 47 1.074 -2.154 -2.422 1.00 0.41 H new ATOM 696 N ARG A 48 2.296 -6.778 -2.188 1.00 0.61 N ATOM 697 CA ARG A 48 3.367 -7.294 -3.056 1.00 0.85 C ATOM 698 C ARG A 48 3.653 -6.395 -4.265 1.00 0.88 C ATOM 699 O ARG A 48 4.670 -6.606 -4.930 1.00 1.28 O ATOM 700 CB ARG A 48 3.064 -8.751 -3.475 1.00 1.15 C ATOM 701 CG ARG A 48 4.043 -9.736 -2.824 1.00 2.18 C ATOM 702 CD ARG A 48 5.476 -9.592 -3.362 1.00 3.88 C ATOM 703 NE ARG A 48 5.726 -10.463 -4.526 1.00 4.29 N ATOM 704 CZ ARG A 48 6.013 -10.111 -5.764 1.00 5.48 C ATOM 705 NH1 ARG A 48 5.967 -8.886 -6.200 1.00 6.51 N ATOM 706 NH2 ARG A 48 6.373 -11.025 -6.611 1.00 6.17 N ATOM 0 H ARG A 48 1.425 -7.305 -2.246 1.00 0.61 H new ATOM 0 HA ARG A 48 4.286 -7.287 -2.470 1.00 0.85 H new ATOM 0 HB2 ARG A 48 2.044 -9.008 -3.190 1.00 1.15 H new ATOM 0 HB3 ARG A 48 3.124 -8.839 -4.560 1.00 1.15 H new ATOM 0 HG2 ARG A 48 4.047 -9.579 -1.745 1.00 2.18 H new ATOM 0 HG3 ARG A 48 3.695 -10.755 -2.996 1.00 2.18 H new ATOM 0 HD2 ARG A 48 5.654 -8.554 -3.643 1.00 3.88 H new ATOM 0 HD3 ARG A 48 6.185 -9.834 -2.570 1.00 3.88 H new ATOM 0 HE ARG A 48 5.670 -11.466 -4.351 1.00 4.29 H new ATOM 0 HH11 ARG A 48 5.696 -8.130 -5.571 1.00 6.51 H new ATOM 0 HH12 ARG A 48 6.202 -8.681 -7.171 1.00 6.51 H new ATOM 0 HH21 ARG A 48 6.431 -12.000 -6.316 1.00 6.17 H new ATOM 0 HH22 ARG A 48 6.598 -10.769 -7.572 1.00 6.17 H new ATOM 720 N LEU A 49 2.808 -5.396 -4.532 1.00 0.72 N ATOM 721 CA LEU A 49 3.012 -4.368 -5.557 1.00 1.10 C ATOM 722 C LEU A 49 3.960 -3.245 -5.110 1.00 1.09 C ATOM 723 O LEU A 49 4.453 -2.539 -5.993 1.00 1.41 O ATOM 724 CB LEU A 49 1.645 -3.813 -6.014 1.00 1.46 C ATOM 725 CG LEU A 49 1.149 -4.302 -7.382 1.00 1.76 C ATOM 726 CD1 LEU A 49 2.028 -3.809 -8.533 1.00 2.62 C ATOM 727 CD2 LEU A 49 1.055 -5.825 -7.442 1.00 1.91 C ATOM 0 H LEU A 49 1.932 -5.276 -4.023 1.00 0.72 H new ATOM 0 HA LEU A 49 3.508 -4.842 -6.404 1.00 1.10 H new ATOM 0 HB2 LEU A 49 0.899 -4.074 -5.264 1.00 1.46 H new ATOM 0 HB3 LEU A 49 1.706 -2.725 -6.038 1.00 1.46 H new ATOM 0 HG LEU A 49 0.152 -3.877 -7.501 1.00 1.76 H new ATOM 0 HD11 LEU A 49 1.634 -4.183 -9.478 1.00 2.62 H new ATOM 0 HD12 LEU A 49 2.031 -2.719 -8.547 1.00 2.62 H new ATOM 0 HD13 LEU A 49 3.046 -4.173 -8.395 1.00 2.62 H new ATOM 0 HD21 LEU A 49 0.700 -6.129 -8.427 1.00 1.91 H new ATOM 0 HD22 LEU A 49 2.039 -6.258 -7.261 1.00 1.91 H new ATOM 0 HD23 LEU A 49 0.359 -6.177 -6.681 1.00 1.91 H new ATOM 739 N TYR A 50 4.269 -3.145 -3.803 1.00 0.89 N ATOM 740 CA TYR A 50 5.369 -2.373 -3.195 1.00 0.88 C ATOM 741 C TYR A 50 6.513 -2.144 -4.191 1.00 1.12 C ATOM 742 O TYR A 50 7.120 -3.099 -4.690 1.00 1.57 O ATOM 743 CB TYR A 50 5.856 -3.139 -1.952 1.00 1.12 C ATOM 744 CG TYR A 50 7.168 -2.687 -1.332 1.00 1.39 C ATOM 745 CD1 TYR A 50 8.379 -3.272 -1.754 1.00 3.02 C ATOM 746 CD2 TYR A 50 7.178 -1.738 -0.290 1.00 2.15 C ATOM 747 CE1 TYR A 50 9.595 -2.897 -1.156 1.00 3.88 C ATOM 748 CE2 TYR A 50 8.394 -1.386 0.332 1.00 2.88 C ATOM 749 CZ TYR A 50 9.607 -1.954 -0.111 1.00 3.39 C ATOM 750 OH TYR A 50 10.791 -1.586 0.452 1.00 4.47 O ATOM 0 H TYR A 50 3.720 -3.634 -3.097 1.00 0.89 H new ATOM 0 HA TYR A 50 5.010 -1.385 -2.907 1.00 0.88 H new ATOM 0 HB2 TYR A 50 5.081 -3.074 -1.189 1.00 1.12 H new ATOM 0 HB3 TYR A 50 5.953 -4.191 -2.219 1.00 1.12 H new ATOM 0 HD1 TYR A 50 8.373 -4.012 -2.541 1.00 3.02 H new ATOM 0 HD2 TYR A 50 6.254 -1.280 0.032 1.00 2.15 H new ATOM 0 HE1 TYR A 50 10.521 -3.333 -1.499 1.00 3.88 H new ATOM 0 HE2 TYR A 50 8.396 -0.680 1.149 1.00 2.88 H new ATOM 0 HH TYR A 50 10.627 -0.927 1.158 1.00 4.47 H new