USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 324 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 34 CYS SG : rot 161:sc= -0.687 USER MOD Set 1.2: A 36 THR OG1 : rot 36:sc= 0.883 USER MOD Single : A 6 SER OG : rot -112:sc= 1.28 USER MOD Single : A 7 HIS : no HE2:sc= 0.79 K(o=0.79,f=-2.6!) 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= 0.853 K(o=0.85,f=-0.029) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.945 K(o=0.94,f=-4.6!) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0.959 (180deg=0.957) USER MOD Single : A 22 CYS SG : rot 180:sc= 0.278 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.812 USER MOD Single : A 25 CYS SG : rot 180:sc= 1.13! USER MOD Single : A 27 GLN : amide:sc= 0.777 K(o=0.78,f=-7.2!) 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 39 SER OG : rot 120:sc= 0.733 USER MOD Single : A 42 SER OG : rot 160:sc= 0.621 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 CYS SG : rot -130:sc= -1.15 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 1.305 2.236 10.047 1.00 2.46 N ATOM 88 CA SER A 6 -0.118 2.045 9.693 1.00 2.63 C ATOM 89 C SER A 6 -0.485 2.731 8.372 1.00 2.31 C ATOM 90 O SER A 6 0.152 3.711 7.998 1.00 2.19 O ATOM 91 CB SER A 6 -1.055 2.485 10.825 1.00 3.39 C ATOM 92 OG SER A 6 -1.385 3.867 10.771 1.00 3.55 O ATOM 0 HA SER A 6 -0.257 0.973 9.549 1.00 2.63 H new ATOM 0 HB2 SER A 6 -1.972 1.897 10.779 1.00 3.39 H new ATOM 0 HB3 SER A 6 -0.584 2.267 11.784 1.00 3.39 H new ATOM 0 HG SER A 6 -0.973 4.332 11.529 1.00 3.55 H new ATOM 98 N HIS A 7 -1.542 2.289 7.680 1.00 2.34 N ATOM 99 CA HIS A 7 -1.994 2.884 6.404 1.00 2.08 C ATOM 100 C HIS A 7 -2.272 4.398 6.466 1.00 2.25 C ATOM 101 O HIS A 7 -2.115 5.098 5.468 1.00 2.20 O ATOM 102 CB HIS A 7 -3.229 2.122 5.898 1.00 2.45 C ATOM 103 CG HIS A 7 -4.485 2.334 6.706 1.00 3.08 C ATOM 104 ND1 HIS A 7 -5.523 3.204 6.365 1.00 4.27 N ATOM 105 CD2 HIS A 7 -4.814 1.678 7.855 1.00 3.50 C ATOM 106 CE1 HIS A 7 -6.457 3.046 7.315 1.00 4.46 C ATOM 107 NE2 HIS A 7 -6.055 2.144 8.223 1.00 3.99 N ATOM 0 H HIS A 7 -2.116 1.503 7.987 1.00 2.34 H new ATOM 0 HA HIS A 7 -1.166 2.781 5.703 1.00 2.08 H new ATOM 0 HB2 HIS A 7 -3.424 2.419 4.868 1.00 2.45 H new ATOM 0 HB3 HIS A 7 -2.999 1.057 5.884 1.00 2.45 H new ATOM 0 HD1 HIS A 7 -5.563 3.830 5.560 1.00 4.27 H new ATOM 0 HD2 HIS A 7 -4.219 0.940 8.373 1.00 3.50 H new ATOM 0 HE1 HIS A 7 -7.400 3.571 7.345 1.00 4.46 H new ATOM 115 N LYS A 8 -2.596 4.911 7.655 1.00 2.73 N ATOM 116 CA LYS A 8 -2.775 6.344 7.959 1.00 3.11 C ATOM 117 C LYS A 8 -1.433 7.061 8.141 1.00 3.06 C ATOM 118 O LYS A 8 -1.189 8.098 7.524 1.00 3.11 O ATOM 119 CB LYS A 8 -3.655 6.519 9.215 1.00 3.74 C ATOM 120 CG LYS A 8 -5.051 5.872 9.148 1.00 4.75 C ATOM 121 CD LYS A 8 -5.983 6.418 8.054 1.00 5.15 C ATOM 122 CE LYS A 8 -6.396 7.869 8.321 1.00 5.24 C ATOM 123 NZ LYS A 8 -7.284 8.378 7.252 1.00 6.57 N ATOM 0 H LYS A 8 -2.749 4.319 8.471 1.00 2.73 H new ATOM 0 HA LYS A 8 -3.276 6.802 7.106 1.00 3.11 H new ATOM 0 HB2 LYS A 8 -3.122 6.103 10.070 1.00 3.74 H new ATOM 0 HB3 LYS A 8 -3.778 7.585 9.404 1.00 3.74 H new ATOM 0 HG2 LYS A 8 -4.928 4.800 8.994 1.00 4.75 H new ATOM 0 HG3 LYS A 8 -5.539 6.002 10.114 1.00 4.75 H new ATOM 0 HD2 LYS A 8 -5.483 6.356 7.088 1.00 5.15 H new ATOM 0 HD3 LYS A 8 -6.874 5.793 7.992 1.00 5.15 H new ATOM 0 HE2 LYS A 8 -6.906 7.934 9.282 1.00 5.24 H new ATOM 0 HE3 LYS A 8 -5.507 8.496 8.389 1.00 5.24 H new ATOM 0 HZ1 LYS A 8 -7.548 9.362 7.459 1.00 6.57 H new ATOM 0 HZ2 LYS A 8 -6.787 8.337 6.339 1.00 6.57 H new ATOM 0 HZ3 LYS A 8 -8.142 7.792 7.205 1.00 6.57 H new ATOM 137 N ASP A 9 -0.523 6.474 8.919 1.00 3.07 N ATOM 138 CA ASP A 9 0.831 7.004 9.150 1.00 3.18 C ATOM 139 C ASP A 9 1.709 6.947 7.886 1.00 2.72 C ATOM 140 O ASP A 9 2.536 7.832 7.655 1.00 2.97 O ATOM 141 CB ASP A 9 1.490 6.220 10.296 1.00 3.48 C ATOM 142 CG ASP A 9 0.783 6.467 11.626 1.00 4.64 C ATOM 143 OD1 ASP A 9 0.832 7.621 12.119 1.00 4.84 O ATOM 144 OD2 ASP A 9 0.145 5.529 12.163 1.00 6.03 O ATOM 0 H ASP A 9 -0.704 5.602 9.417 1.00 3.07 H new ATOM 0 HA ASP A 9 0.739 8.056 9.419 1.00 3.18 H new ATOM 0 HB2 ASP A 9 1.472 5.155 10.066 1.00 3.48 H new ATOM 0 HB3 ASP A 9 2.537 6.510 10.381 1.00 3.48 H new ATOM 149 N ALA A 10 1.479 5.941 7.043 1.00 2.20 N ATOM 150 CA ALA A 10 2.060 5.759 5.720 1.00 1.87 C ATOM 151 C ALA A 10 1.262 6.450 4.599 1.00 1.93 C ATOM 152 O ALA A 10 1.647 6.337 3.442 1.00 1.96 O ATOM 153 CB ALA A 10 2.192 4.253 5.460 1.00 1.64 C ATOM 0 H ALA A 10 0.840 5.184 7.285 1.00 2.20 H new ATOM 0 HA ALA A 10 3.038 6.239 5.707 1.00 1.87 H new ATOM 0 HB1 ALA A 10 2.626 4.091 4.473 1.00 1.64 H new ATOM 0 HB2 ALA A 10 2.837 3.808 6.218 1.00 1.64 H new ATOM 0 HB3 ALA A 10 1.207 3.788 5.504 1.00 1.64 H new ATOM 159 N GLY A 11 0.157 7.139 4.899 1.00 2.19 N ATOM 160 CA GLY A 11 -0.594 7.956 3.942 1.00 2.56 C ATOM 161 C GLY A 11 -1.046 7.238 2.668 1.00 1.97 C ATOM 162 O GLY A 11 -0.768 7.706 1.560 1.00 1.80 O ATOM 0 H GLY A 11 -0.249 7.144 5.835 1.00 2.19 H new ATOM 0 HA2 GLY A 11 -1.475 8.354 4.445 1.00 2.56 H new ATOM 0 HA3 GLY A 11 0.023 8.808 3.657 1.00 2.56 H new ATOM 166 N TYR A 12 -1.743 6.107 2.807 1.00 1.83 N ATOM 167 CA TYR A 12 -2.274 5.355 1.666 1.00 1.52 C ATOM 168 C TYR A 12 -3.209 6.209 0.792 1.00 1.55 C ATOM 169 O TYR A 12 -3.950 7.070 1.282 1.00 1.91 O ATOM 170 CB TYR A 12 -2.936 4.043 2.116 1.00 1.67 C ATOM 171 CG TYR A 12 -4.439 4.102 2.345 1.00 2.07 C ATOM 172 CD1 TYR A 12 -4.974 4.817 3.435 1.00 2.83 C ATOM 173 CD2 TYR A 12 -5.308 3.462 1.438 1.00 2.81 C ATOM 174 CE1 TYR A 12 -6.368 4.898 3.615 1.00 3.24 C ATOM 175 CE2 TYR A 12 -6.702 3.524 1.625 1.00 3.33 C ATOM 176 CZ TYR A 12 -7.237 4.253 2.711 1.00 3.15 C ATOM 177 OH TYR A 12 -8.583 4.320 2.896 1.00 3.75 O ATOM 0 H TYR A 12 -1.955 5.687 3.712 1.00 1.83 H new ATOM 0 HA TYR A 12 -1.426 5.086 1.035 1.00 1.52 H new ATOM 0 HB2 TYR A 12 -2.732 3.279 1.365 1.00 1.67 H new ATOM 0 HB3 TYR A 12 -2.460 3.717 3.040 1.00 1.67 H new ATOM 0 HD1 TYR A 12 -4.312 5.305 4.135 1.00 2.83 H new ATOM 0 HD2 TYR A 12 -4.902 2.921 0.596 1.00 2.81 H new ATOM 0 HE1 TYR A 12 -6.773 5.455 4.447 1.00 3.24 H new ATOM 0 HE2 TYR A 12 -7.362 3.015 0.939 1.00 3.33 H new ATOM 0 HH TYR A 12 -9.036 3.823 2.183 1.00 3.75 H new ATOM 187 N GLN A 13 -3.153 5.985 -0.515 1.00 1.34 N ATOM 188 CA GLN A 13 -3.879 6.750 -1.526 1.00 1.52 C ATOM 189 C GLN A 13 -5.089 5.961 -2.059 1.00 1.50 C ATOM 190 O GLN A 13 -5.479 4.913 -1.542 1.00 2.12 O ATOM 191 CB GLN A 13 -2.879 7.150 -2.637 1.00 2.31 C ATOM 192 CG GLN A 13 -1.690 8.002 -2.157 1.00 1.69 C ATOM 193 CD GLN A 13 -2.144 9.333 -1.572 1.00 2.20 C ATOM 194 OE1 GLN A 13 -2.607 10.219 -2.282 1.00 2.34 O ATOM 195 NE2 GLN A 13 -2.071 9.510 -0.273 1.00 3.50 N ATOM 0 H GLN A 13 -2.582 5.241 -0.916 1.00 1.34 H new ATOM 0 HA GLN A 13 -4.296 7.658 -1.091 1.00 1.52 H new ATOM 0 HB2 GLN A 13 -2.494 6.243 -3.104 1.00 2.31 H new ATOM 0 HB3 GLN A 13 -3.416 7.702 -3.408 1.00 2.31 H new ATOM 0 HG2 GLN A 13 -1.127 7.449 -1.406 1.00 1.69 H new ATOM 0 HG3 GLN A 13 -1.014 8.184 -2.992 1.00 1.69 H new ATOM 0 HE21 GLN A 13 -1.687 8.775 0.321 1.00 3.50 H new ATOM 0 HE22 GLN A 13 -2.399 10.382 0.142 1.00 3.50 H new ATOM 204 N GLU A 14 -5.711 6.484 -3.112 1.00 1.59 N ATOM 205 CA GLU A 14 -6.556 5.728 -4.052 1.00 1.76 C ATOM 206 C GLU A 14 -5.915 5.676 -5.458 1.00 1.94 C ATOM 207 O GLU A 14 -6.568 5.314 -6.441 1.00 2.23 O ATOM 208 CB GLU A 14 -7.977 6.326 -4.071 1.00 1.97 C ATOM 209 CG GLU A 14 -7.982 7.812 -4.464 1.00 3.06 C ATOM 210 CD GLU A 14 -9.372 8.434 -4.603 1.00 3.74 C ATOM 211 OE1 GLU A 14 -9.460 9.604 -5.055 1.00 5.26 O ATOM 212 OE2 GLU A 14 -10.396 7.769 -4.313 1.00 3.35 O ATOM 0 H GLU A 14 -5.644 7.474 -3.348 1.00 1.59 H new ATOM 0 HA GLU A 14 -6.635 4.695 -3.714 1.00 1.76 H new ATOM 0 HB2 GLU A 14 -8.595 5.765 -4.772 1.00 1.97 H new ATOM 0 HB3 GLU A 14 -8.430 6.212 -3.086 1.00 1.97 H new ATOM 0 HG2 GLU A 14 -7.422 8.373 -3.716 1.00 3.06 H new ATOM 0 HG3 GLU A 14 -7.453 7.925 -5.410 1.00 3.06 H new ATOM 219 N SER A 15 -4.648 6.093 -5.554 1.00 1.97 N ATOM 220 CA SER A 15 -4.038 6.719 -6.733 1.00 1.94 C ATOM 221 C SER A 15 -2.643 6.139 -7.015 1.00 1.93 C ATOM 222 O SER A 15 -1.650 6.671 -6.506 1.00 2.12 O ATOM 223 CB SER A 15 -3.921 8.238 -6.501 1.00 2.18 C ATOM 224 OG SER A 15 -5.167 8.840 -6.210 1.00 2.62 O ATOM 0 H SER A 15 -3.991 6.000 -4.779 1.00 1.97 H new ATOM 0 HA SER A 15 -4.673 6.516 -7.595 1.00 1.94 H new ATOM 0 HB2 SER A 15 -3.230 8.424 -5.678 1.00 2.18 H new ATOM 0 HB3 SER A 15 -3.494 8.706 -7.388 1.00 2.18 H new ATOM 0 HG SER A 15 -5.041 9.802 -6.069 1.00 2.62 H new ATOM 230 N PRO A 16 -2.537 5.073 -7.830 1.00 1.83 N ATOM 231 CA PRO A 16 -1.257 4.475 -8.195 1.00 1.95 C ATOM 232 C PRO A 16 -0.279 5.451 -8.867 1.00 1.97 C ATOM 233 O PRO A 16 -0.671 6.413 -9.543 1.00 2.00 O ATOM 234 CB PRO A 16 -1.599 3.293 -9.103 1.00 2.07 C ATOM 235 CG PRO A 16 -2.997 2.890 -8.637 1.00 1.81 C ATOM 236 CD PRO A 16 -3.629 4.245 -8.323 1.00 1.74 C ATOM 0 HA PRO A 16 -0.723 4.162 -7.297 1.00 1.95 H new ATOM 0 HB2 PRO A 16 -1.591 3.578 -10.155 1.00 2.07 H new ATOM 0 HB3 PRO A 16 -0.885 2.477 -8.988 1.00 2.07 H new ATOM 0 HG2 PRO A 16 -3.546 2.353 -9.410 1.00 1.81 H new ATOM 0 HG3 PRO A 16 -2.964 2.242 -7.761 1.00 1.81 H new ATOM 0 HD2 PRO A 16 -4.084 4.682 -9.212 1.00 1.74 H new ATOM 0 HD3 PRO A 16 -4.417 4.148 -7.576 1.00 1.74 H new ATOM 244 N ASN A 17 1.011 5.175 -8.692 1.00 2.08 N ATOM 245 CA ASN A 17 2.135 5.968 -9.185 1.00 2.25 C ATOM 246 C ASN A 17 2.763 5.319 -10.443 1.00 2.44 C ATOM 247 O ASN A 17 2.604 4.118 -10.687 1.00 3.09 O ATOM 248 CB ASN A 17 3.111 6.134 -8.001 1.00 2.38 C ATOM 249 CG ASN A 17 4.211 7.158 -8.215 1.00 2.88 C ATOM 250 OD1 ASN A 17 4.323 7.811 -9.238 1.00 3.56 O ATOM 251 ND2 ASN A 17 5.083 7.316 -7.255 1.00 3.19 N ATOM 0 H ASN A 17 1.317 4.350 -8.176 1.00 2.08 H new ATOM 0 HA ASN A 17 1.824 6.956 -9.523 1.00 2.25 H new ATOM 0 HB2 ASN A 17 2.540 6.416 -7.116 1.00 2.38 H new ATOM 0 HB3 ASN A 17 3.570 5.168 -7.790 1.00 2.38 H new ATOM 0 HD21 ASN A 17 5.848 7.981 -7.366 1.00 3.19 H new ATOM 0 HD22 ASN A 17 4.998 6.774 -6.395 1.00 3.19 H new ATOM 258 N GLY A 18 3.488 6.096 -11.251 1.00 2.41 N ATOM 259 CA GLY A 18 4.227 5.614 -12.420 1.00 2.75 C ATOM 260 C GLY A 18 5.200 4.496 -12.048 1.00 2.89 C ATOM 261 O GLY A 18 6.108 4.686 -11.236 1.00 4.51 O ATOM 0 H GLY A 18 3.580 7.102 -11.107 1.00 2.41 H new ATOM 0 HA2 GLY A 18 3.525 5.251 -13.171 1.00 2.75 H new ATOM 0 HA3 GLY A 18 4.777 6.441 -12.870 1.00 2.75 H new ATOM 265 N ALA A 19 4.980 3.311 -12.618 1.00 2.24 N ATOM 266 CA ALA A 19 5.686 2.067 -12.310 1.00 2.21 C ATOM 267 C ALA A 19 5.637 1.565 -10.841 1.00 1.95 C ATOM 268 O ALA A 19 6.461 0.706 -10.493 1.00 2.85 O ATOM 269 CB ALA A 19 7.108 2.138 -12.888 1.00 2.46 C ATOM 0 H ALA A 19 4.271 3.187 -13.341 1.00 2.24 H new ATOM 0 HA ALA A 19 5.120 1.278 -12.804 1.00 2.21 H new ATOM 0 HB1 ALA A 19 7.639 1.214 -12.662 1.00 2.46 H new ATOM 0 HB2 ALA A 19 7.055 2.271 -13.969 1.00 2.46 H new ATOM 0 HB3 ALA A 19 7.639 2.980 -12.444 1.00 2.46 H new ATOM 275 N LYS A 20 4.727 2.056 -9.972 1.00 1.40 N ATOM 276 CA LYS A 20 4.401 1.396 -8.683 1.00 1.25 C ATOM 277 C LYS A 20 2.984 1.648 -8.121 1.00 1.21 C ATOM 278 O LYS A 20 2.501 2.775 -8.052 1.00 1.70 O ATOM 279 CB LYS A 20 5.488 1.602 -7.601 1.00 1.51 C ATOM 280 CG LYS A 20 5.761 3.022 -7.071 1.00 2.84 C ATOM 281 CD LYS A 20 6.440 4.011 -8.030 1.00 3.77 C ATOM 282 CE LYS A 20 7.751 3.482 -8.636 1.00 3.98 C ATOM 283 NZ LYS A 20 8.380 4.474 -9.545 1.00 5.14 N ATOM 0 H LYS A 20 4.200 2.913 -10.139 1.00 1.40 H new ATOM 0 HA LYS A 20 4.394 0.342 -8.960 1.00 1.25 H new ATOM 0 HB2 LYS A 20 5.223 0.978 -6.747 1.00 1.51 H new ATOM 0 HB3 LYS A 20 6.426 1.215 -8.000 1.00 1.51 H new ATOM 0 HG2 LYS A 20 4.811 3.454 -6.757 1.00 2.84 H new ATOM 0 HG3 LYS A 20 6.382 2.936 -6.179 1.00 2.84 H new ATOM 0 HD2 LYS A 20 5.749 4.254 -8.837 1.00 3.77 H new ATOM 0 HD3 LYS A 20 6.645 4.939 -7.496 1.00 3.77 H new ATOM 0 HE2 LYS A 20 8.446 3.231 -7.835 1.00 3.98 H new ATOM 0 HE3 LYS A 20 7.552 2.562 -9.185 1.00 3.98 H new ATOM 0 HZ1 LYS A 20 9.252 4.073 -9.946 1.00 5.14 H new ATOM 0 HZ2 LYS A 20 7.720 4.707 -10.314 1.00 5.14 H new ATOM 0 HZ3 LYS A 20 8.609 5.337 -9.012 1.00 5.14 H new ATOM 297 N ARG A 21 2.369 0.569 -7.633 1.00 0.88 N ATOM 298 CA ARG A 21 1.117 0.437 -6.855 1.00 0.88 C ATOM 299 C ARG A 21 1.385 -0.482 -5.657 1.00 0.64 C ATOM 300 O ARG A 21 2.511 -0.965 -5.515 1.00 0.85 O ATOM 301 CB ARG A 21 -0.009 -0.074 -7.795 1.00 1.25 C ATOM 302 CG ARG A 21 -0.060 -1.607 -7.945 1.00 1.34 C ATOM 303 CD ARG A 21 -0.981 -2.108 -9.063 1.00 1.99 C ATOM 304 NE ARG A 21 -1.016 -3.584 -9.041 1.00 3.20 N ATOM 305 CZ ARG A 21 -1.164 -4.435 -10.038 1.00 3.93 C ATOM 306 NH1 ARG A 21 -1.287 -4.073 -11.278 1.00 4.10 N ATOM 307 NH2 ARG A 21 -1.169 -5.708 -9.770 1.00 5.29 N ATOM 0 H ARG A 21 2.781 -0.351 -7.789 1.00 0.88 H new ATOM 0 HA ARG A 21 0.780 1.394 -6.456 1.00 0.88 H new ATOM 0 HB2 ARG A 21 -0.970 0.275 -7.416 1.00 1.25 H new ATOM 0 HB3 ARG A 21 0.126 0.372 -8.780 1.00 1.25 H new ATOM 0 HG2 ARG A 21 0.949 -1.975 -8.131 1.00 1.34 H new ATOM 0 HG3 ARG A 21 -0.388 -2.041 -7.000 1.00 1.34 H new ATOM 0 HD2 ARG A 21 -1.986 -1.707 -8.930 1.00 1.99 H new ATOM 0 HD3 ARG A 21 -0.623 -1.756 -10.030 1.00 1.99 H new ATOM 0 HE ARG A 21 -0.910 -4.008 -8.119 1.00 3.20 H new ATOM 0 HH11 ARG A 21 -1.272 -3.083 -11.524 1.00 4.10 H new ATOM 0 HH12 ARG A 21 -1.399 -4.778 -12.006 1.00 4.10 H new ATOM 0 HH21 ARG A 21 -1.060 -6.027 -8.807 1.00 5.29 H new ATOM 0 HH22 ARG A 21 -1.282 -6.387 -10.523 1.00 5.29 H new ATOM 321 N CYS A 22 0.392 -0.763 -4.812 1.00 0.64 N ATOM 322 CA CYS A 22 0.539 -1.788 -3.775 1.00 0.75 C ATOM 323 C CYS A 22 1.047 -3.126 -4.357 1.00 1.28 C ATOM 324 O CYS A 22 0.372 -3.755 -5.176 1.00 1.47 O ATOM 325 CB CYS A 22 -0.793 -1.934 -3.027 1.00 0.80 C ATOM 326 SG CYS A 22 -1.079 -0.451 -2.050 1.00 0.67 S ATOM 0 H CYS A 22 -0.517 -0.300 -4.824 1.00 0.64 H new ATOM 0 HA CYS A 22 1.302 -1.476 -3.062 1.00 0.75 H new ATOM 0 HB2 CYS A 22 -1.608 -2.082 -3.735 1.00 0.80 H new ATOM 0 HB3 CYS A 22 -0.768 -2.812 -2.381 1.00 0.80 H new ATOM 0 HG CYS A 22 -2.207 -0.562 -1.413 1.00 0.67 H new ATOM 331 N GLY A 23 2.256 -3.544 -3.963 1.00 2.07 N ATOM 332 CA GLY A 23 2.917 -4.791 -4.379 1.00 2.68 C ATOM 333 C GLY A 23 4.040 -4.619 -5.408 1.00 2.62 C ATOM 334 O GLY A 23 5.079 -5.273 -5.298 1.00 3.42 O ATOM 0 H GLY A 23 2.827 -2.999 -3.317 1.00 2.07 H new ATOM 0 HA2 GLY A 23 3.327 -5.279 -3.495 1.00 2.68 H new ATOM 0 HA3 GLY A 23 2.165 -5.462 -4.794 1.00 2.68 H new ATOM 338 N THR A 24 3.920 -3.652 -6.323 1.00 1.93 N ATOM 339 CA THR A 24 5.069 -3.128 -7.095 1.00 2.16 C ATOM 340 C THR A 24 5.839 -2.046 -6.318 1.00 2.15 C ATOM 341 O THR A 24 6.966 -1.709 -6.686 1.00 2.52 O ATOM 342 CB THR A 24 4.663 -2.673 -8.506 1.00 2.20 C ATOM 343 OG1 THR A 24 3.498 -1.894 -8.454 1.00 2.84 O ATOM 344 CG2 THR A 24 4.351 -3.863 -9.411 1.00 2.02 C ATOM 0 H THR A 24 3.032 -3.207 -6.554 1.00 1.93 H new ATOM 0 HA THR A 24 5.763 -3.957 -7.235 1.00 2.16 H new ATOM 0 HB THR A 24 5.505 -2.105 -8.902 1.00 2.20 H new ATOM 0 HG1 THR A 24 3.253 -1.611 -9.360 1.00 2.84 H new ATOM 0 HG21 THR A 24 4.068 -3.503 -10.400 1.00 2.02 H new ATOM 0 HG22 THR A 24 5.233 -4.498 -9.494 1.00 2.02 H new ATOM 0 HG23 THR A 24 3.529 -4.438 -8.985 1.00 2.02 H new ATOM 352 N CYS A 25 5.293 -1.598 -5.180 1.00 1.95 N ATOM 353 CA CYS A 25 5.974 -0.882 -4.103 1.00 1.90 C ATOM 354 C CYS A 25 7.155 -1.696 -3.546 1.00 2.01 C ATOM 355 O CYS A 25 8.307 -1.306 -3.733 1.00 3.48 O ATOM 356 CB CYS A 25 4.914 -0.566 -3.035 1.00 1.62 C ATOM 357 SG CYS A 25 4.248 -2.043 -2.225 1.00 1.01 S ATOM 0 H CYS A 25 4.303 -1.736 -4.978 1.00 1.95 H new ATOM 0 HA CYS A 25 6.416 0.045 -4.468 1.00 1.90 H new ATOM 0 HB2 CYS A 25 5.352 0.087 -2.280 1.00 1.62 H new ATOM 0 HB3 CYS A 25 4.096 -0.014 -3.498 1.00 1.62 H new ATOM 0 HG CYS A 25 3.364 -1.691 -1.339 1.00 1.01 H new ATOM 362 N ARG A 26 6.865 -2.843 -2.915 1.00 1.14 N ATOM 363 CA ARG A 26 7.798 -3.951 -2.626 1.00 1.32 C ATOM 364 C ARG A 26 7.112 -5.281 -2.280 1.00 1.64 C ATOM 365 O ARG A 26 7.687 -6.327 -2.579 1.00 2.36 O ATOM 366 CB ARG A 26 8.759 -3.565 -1.479 1.00 1.72 C ATOM 367 CG ARG A 26 10.199 -4.088 -1.685 1.00 2.35 C ATOM 368 CD ARG A 26 10.664 -5.071 -0.604 1.00 3.41 C ATOM 369 NE ARG A 26 10.219 -6.456 -0.846 1.00 4.30 N ATOM 370 CZ ARG A 26 10.973 -7.512 -1.101 1.00 4.65 C ATOM 371 NH1 ARG A 26 12.243 -7.449 -1.375 1.00 4.23 N ATOM 372 NH2 ARG A 26 10.437 -8.689 -1.055 1.00 6.15 N ATOM 0 H ARG A 26 5.924 -3.037 -2.573 1.00 1.14 H new ATOM 0 HA ARG A 26 8.347 -4.112 -3.554 1.00 1.32 H new ATOM 0 HB2 ARG A 26 8.784 -2.479 -1.385 1.00 1.72 H new ATOM 0 HB3 ARG A 26 8.368 -3.957 -0.540 1.00 1.72 H new ATOM 0 HG2 ARG A 26 10.262 -4.576 -2.657 1.00 2.35 H new ATOM 0 HG3 ARG A 26 10.883 -3.240 -1.709 1.00 2.35 H new ATOM 0 HD2 ARG A 26 11.752 -5.051 -0.548 1.00 3.41 H new ATOM 0 HD3 ARG A 26 10.289 -4.740 0.364 1.00 3.41 H new ATOM 0 HE ARG A 26 9.213 -6.618 -0.813 1.00 4.30 H new ATOM 0 HH11 ARG A 26 12.715 -6.545 -1.402 1.00 4.23 H new ATOM 0 HH12 ARG A 26 12.767 -8.304 -1.562 1.00 4.23 H new ATOM 0 HH21 ARG A 26 9.448 -8.791 -0.825 1.00 6.15 H new ATOM 0 HH22 ARG A 26 11.003 -9.515 -1.249 1.00 6.15 H new ATOM 386 N GLN A 27 5.936 -5.276 -1.630 1.00 1.55 N ATOM 387 CA GLN A 27 5.334 -6.514 -1.089 1.00 2.24 C ATOM 388 C GLN A 27 3.818 -6.669 -1.313 1.00 2.24 C ATOM 389 O GLN A 27 3.423 -7.610 -2.004 1.00 3.69 O ATOM 390 CB GLN A 27 5.692 -6.667 0.404 1.00 2.80 C ATOM 391 CG GLN A 27 5.745 -8.137 0.870 1.00 4.18 C ATOM 392 CD GLN A 27 7.098 -8.821 0.659 1.00 4.45 C ATOM 393 OE1 GLN A 27 8.110 -8.194 0.372 1.00 4.48 O ATOM 394 NE2 GLN A 27 7.184 -10.120 0.833 1.00 5.35 N ATOM 0 H GLN A 27 5.383 -4.435 -1.465 1.00 1.55 H new ATOM 0 HA GLN A 27 5.773 -7.325 -1.670 1.00 2.24 H new ATOM 0 HB2 GLN A 27 6.659 -6.199 0.589 1.00 2.80 H new ATOM 0 HB3 GLN A 27 4.958 -6.129 1.004 1.00 2.80 H new ATOM 0 HG2 GLN A 27 5.492 -8.178 1.930 1.00 4.18 H new ATOM 0 HG3 GLN A 27 4.980 -8.702 0.338 1.00 4.18 H new ATOM 0 HE21 GLN A 27 6.352 -10.659 1.072 1.00 5.35 H new ATOM 0 HE22 GLN A 27 8.083 -10.590 0.729 1.00 5.35 H new ATOM 403 N PHE A 28 2.971 -5.798 -0.733 1.00 1.08 N ATOM 404 CA PHE A 28 1.518 -6.033 -0.546 1.00 0.97 C ATOM 405 C PHE A 28 1.201 -7.368 0.175 1.00 1.15 C ATOM 406 O PHE A 28 2.100 -8.158 0.483 1.00 1.45 O ATOM 407 CB PHE A 28 0.792 -5.852 -1.900 1.00 1.16 C ATOM 408 CG PHE A 28 -0.708 -6.065 -1.934 1.00 1.30 C ATOM 409 CD1 PHE A 28 -1.552 -5.298 -1.110 1.00 1.90 C ATOM 410 CD2 PHE A 28 -1.265 -7.034 -2.792 1.00 2.44 C ATOM 411 CE1 PHE A 28 -2.934 -5.554 -1.088 1.00 2.04 C ATOM 412 CE2 PHE A 28 -2.651 -7.272 -2.785 1.00 2.81 C ATOM 413 CZ PHE A 28 -3.480 -6.556 -1.907 1.00 2.05 C ATOM 0 H PHE A 28 3.278 -4.894 -0.373 1.00 1.08 H new ATOM 0 HA PHE A 28 1.127 -5.282 0.141 1.00 0.97 H new ATOM 0 HB2 PHE A 28 0.994 -4.842 -2.256 1.00 1.16 H new ATOM 0 HB3 PHE A 28 1.244 -6.539 -2.616 1.00 1.16 H new ATOM 0 HD1 PHE A 28 -1.138 -4.513 -0.495 1.00 1.90 H new ATOM 0 HD2 PHE A 28 -0.626 -7.596 -3.457 1.00 2.44 H new ATOM 0 HE1 PHE A 28 -3.578 -4.979 -0.439 1.00 2.04 H new ATOM 0 HE2 PHE A 28 -3.077 -8.005 -3.454 1.00 2.81 H new ATOM 0 HZ PHE A 28 -4.536 -6.775 -1.861 1.00 2.05 H new ATOM 423 N ARG A 29 -0.071 -7.638 0.493 1.00 1.31 N ATOM 424 CA ARG A 29 -0.530 -8.929 1.029 1.00 1.52 C ATOM 425 C ARG A 29 -1.947 -9.255 0.503 1.00 1.71 C ATOM 426 O ARG A 29 -2.945 -8.871 1.117 1.00 1.61 O ATOM 427 CB ARG A 29 -0.385 -8.902 2.570 1.00 1.36 C ATOM 428 CG ARG A 29 -0.171 -10.290 3.192 1.00 1.67 C ATOM 429 CD ARG A 29 -1.458 -11.098 3.271 1.00 3.43 C ATOM 430 NE ARG A 29 -1.176 -12.546 3.378 1.00 3.94 N ATOM 431 CZ ARG A 29 -2.046 -13.538 3.318 1.00 5.36 C ATOM 432 NH1 ARG A 29 -3.325 -13.347 3.207 1.00 6.73 N ATOM 433 NH2 ARG A 29 -1.625 -14.766 3.366 1.00 5.85 N ATOM 0 H ARG A 29 -0.823 -6.957 0.384 1.00 1.31 H new ATOM 0 HA ARG A 29 0.087 -9.756 0.677 1.00 1.52 H new ATOM 0 HB2 ARG A 29 0.455 -8.260 2.836 1.00 1.36 H new ATOM 0 HB3 ARG A 29 -1.279 -8.453 3.003 1.00 1.36 H new ATOM 0 HG2 ARG A 29 0.563 -10.839 2.603 1.00 1.67 H new ATOM 0 HG3 ARG A 29 0.245 -10.176 4.193 1.00 1.67 H new ATOM 0 HD2 ARG A 29 -2.041 -10.774 4.133 1.00 3.43 H new ATOM 0 HD3 ARG A 29 -2.065 -10.908 2.386 1.00 3.43 H new ATOM 0 HE ARG A 29 -0.200 -12.808 3.513 1.00 3.94 H new ATOM 0 HH11 ARG A 29 -3.697 -12.398 3.162 1.00 6.73 H new ATOM 0 HH12 ARG A 29 -3.958 -14.146 3.164 1.00 6.73 H new ATOM 0 HH21 ARG A 29 -0.627 -14.960 3.450 1.00 5.85 H new ATOM 0 HH22 ARG A 29 -2.292 -15.536 3.320 1.00 5.85 H new ATOM 447 N PRO A 30 -2.066 -9.983 -0.626 1.00 2.05 N ATOM 448 CA PRO A 30 -3.362 -10.420 -1.150 1.00 2.23 C ATOM 449 C PRO A 30 -4.142 -11.265 -0.123 1.00 2.08 C ATOM 450 O PRO A 30 -3.507 -12.029 0.605 1.00 2.00 O ATOM 451 CB PRO A 30 -3.056 -11.234 -2.416 1.00 2.61 C ATOM 452 CG PRO A 30 -1.649 -10.798 -2.825 1.00 2.91 C ATOM 453 CD PRO A 30 -0.988 -10.434 -1.497 1.00 2.32 C ATOM 0 HA PRO A 30 -3.998 -9.562 -1.370 1.00 2.23 H new ATOM 0 HB2 PRO A 30 -3.097 -12.305 -2.218 1.00 2.61 H new ATOM 0 HB3 PRO A 30 -3.780 -11.028 -3.204 1.00 2.61 H new ATOM 0 HG2 PRO A 30 -1.113 -11.599 -3.334 1.00 2.91 H new ATOM 0 HG3 PRO A 30 -1.675 -9.948 -3.507 1.00 2.91 H new ATOM 0 HD2 PRO A 30 -0.473 -11.294 -1.068 1.00 2.32 H new ATOM 0 HD3 PRO A 30 -0.242 -9.651 -1.633 1.00 2.32 H new ATOM 461 N PRO A 31 -5.487 -11.200 -0.075 1.00 2.17 N ATOM 462 CA PRO A 31 -6.347 -10.466 -1.002 1.00 2.50 C ATOM 463 C PRO A 31 -6.573 -8.983 -0.651 1.00 2.40 C ATOM 464 O PRO A 31 -6.941 -8.220 -1.548 1.00 2.81 O ATOM 465 CB PRO A 31 -7.670 -11.243 -0.985 1.00 2.71 C ATOM 466 CG PRO A 31 -7.748 -11.776 0.446 1.00 2.85 C ATOM 467 CD PRO A 31 -6.286 -12.087 0.763 1.00 2.15 C ATOM 0 HA PRO A 31 -5.874 -10.415 -1.983 1.00 2.50 H new ATOM 0 HB2 PRO A 31 -8.517 -10.599 -1.221 1.00 2.71 H new ATOM 0 HB3 PRO A 31 -7.671 -12.052 -1.716 1.00 2.71 H new ATOM 0 HG2 PRO A 31 -8.164 -11.038 1.132 1.00 2.85 H new ATOM 0 HG3 PRO A 31 -8.376 -12.664 0.515 1.00 2.85 H new ATOM 0 HD2 PRO A 31 -6.073 -11.920 1.819 1.00 2.15 H new ATOM 0 HD3 PRO A 31 -6.056 -13.132 0.553 1.00 2.15 H new ATOM 475 N SER A 32 -6.407 -8.559 0.609 1.00 1.99 N ATOM 476 CA SER A 32 -6.902 -7.249 1.087 1.00 2.10 C ATOM 477 C SER A 32 -6.097 -6.604 2.235 1.00 1.74 C ATOM 478 O SER A 32 -6.629 -5.746 2.944 1.00 1.83 O ATOM 479 CB SER A 32 -8.399 -7.355 1.443 1.00 2.43 C ATOM 480 OG SER A 32 -8.641 -8.330 2.443 1.00 3.37 O ATOM 0 H SER A 32 -5.930 -9.106 1.326 1.00 1.99 H new ATOM 0 HA SER A 32 -6.755 -6.563 0.253 1.00 2.10 H new ATOM 0 HB2 SER A 32 -8.759 -6.386 1.788 1.00 2.43 H new ATOM 0 HB3 SER A 32 -8.967 -7.606 0.547 1.00 2.43 H new ATOM 0 HG SER A 32 -9.600 -8.365 2.641 1.00 3.37 H new ATOM 486 N SER A 33 -4.828 -6.979 2.424 1.00 1.42 N ATOM 487 CA SER A 33 -3.934 -6.454 3.477 1.00 1.10 C ATOM 488 C SER A 33 -2.585 -5.988 2.916 1.00 0.79 C ATOM 489 O SER A 33 -2.283 -6.169 1.741 1.00 0.92 O ATOM 490 CB SER A 33 -3.689 -7.523 4.543 1.00 1.07 C ATOM 491 OG SER A 33 -4.890 -7.831 5.225 1.00 1.58 O ATOM 0 H SER A 33 -4.375 -7.677 1.834 1.00 1.42 H new ATOM 0 HA SER A 33 -4.434 -5.591 3.916 1.00 1.10 H new ATOM 0 HB2 SER A 33 -3.288 -8.423 4.077 1.00 1.07 H new ATOM 0 HB3 SER A 33 -2.941 -7.171 5.253 1.00 1.07 H new ATOM 0 HG SER A 33 -4.715 -8.518 5.902 1.00 1.58 H new ATOM 497 N CYS A 34 -1.742 -5.388 3.755 1.00 0.60 N ATOM 498 CA CYS A 34 -0.328 -5.162 3.464 1.00 0.57 C ATOM 499 C CYS A 34 0.584 -5.917 4.454 1.00 1.03 C ATOM 500 O CYS A 34 0.132 -6.535 5.421 1.00 1.28 O ATOM 501 CB CYS A 34 -0.084 -3.650 3.358 1.00 0.69 C ATOM 502 SG CYS A 34 1.563 -3.305 2.700 1.00 1.28 S ATOM 0 H CYS A 34 -2.027 -5.040 4.670 1.00 0.60 H new ATOM 0 HA CYS A 34 -0.055 -5.589 2.499 1.00 0.57 H new ATOM 0 HB2 CYS A 34 -0.839 -3.200 2.713 1.00 0.69 H new ATOM 0 HB3 CYS A 34 -0.190 -3.191 4.341 1.00 0.69 H new ATOM 0 HG CYS A 34 1.603 -2.088 2.246 1.00 1.28 H new ATOM 507 N ILE A 35 1.880 -5.897 4.157 1.00 1.54 N ATOM 508 CA ILE A 35 2.991 -6.369 5.010 1.00 2.20 C ATOM 509 C ILE A 35 3.985 -5.227 5.193 1.00 2.78 C ATOM 510 O ILE A 35 4.473 -4.978 6.289 1.00 3.08 O ATOM 511 CB ILE A 35 3.663 -7.629 4.401 1.00 2.78 C ATOM 512 CG1 ILE A 35 2.850 -8.879 4.796 1.00 2.88 C ATOM 513 CG2 ILE A 35 5.128 -7.814 4.854 1.00 3.58 C ATOM 514 CD1 ILE A 35 3.192 -10.132 3.979 1.00 3.72 C ATOM 0 H ILE A 35 2.213 -5.532 3.265 1.00 1.54 H new ATOM 0 HA ILE A 35 2.608 -6.664 5.987 1.00 2.20 H new ATOM 0 HB ILE A 35 3.676 -7.493 3.320 1.00 2.78 H new ATOM 0 HG12 ILE A 35 3.018 -9.090 5.852 1.00 2.88 H new ATOM 0 HG13 ILE A 35 1.788 -8.661 4.679 1.00 2.88 H new ATOM 0 HG21 ILE A 35 5.541 -8.712 4.394 1.00 3.58 H new ATOM 0 HG22 ILE A 35 5.715 -6.948 4.550 1.00 3.58 H new ATOM 0 HG23 ILE A 35 5.164 -7.913 5.939 1.00 3.58 H new ATOM 0 HD11 ILE A 35 2.578 -10.966 4.318 1.00 3.72 H new ATOM 0 HD12 ILE A 35 2.997 -9.943 2.924 1.00 3.72 H new ATOM 0 HD13 ILE A 35 4.245 -10.378 4.114 1.00 3.72 H new ATOM 526 N THR A 36 4.246 -4.494 4.117 1.00 3.12 N ATOM 527 CA THR A 36 5.087 -3.301 4.101 1.00 3.83 C ATOM 528 C THR A 36 4.399 -2.065 4.699 1.00 3.87 C ATOM 529 O THR A 36 5.082 -1.072 4.942 1.00 4.73 O ATOM 530 CB THR A 36 5.622 -3.099 2.673 1.00 4.27 C ATOM 531 OG1 THR A 36 4.688 -3.489 1.680 1.00 4.15 O ATOM 532 CG2 THR A 36 6.831 -4.011 2.483 1.00 6.17 C ATOM 0 H THR A 36 3.865 -4.721 3.199 1.00 3.12 H new ATOM 0 HA THR A 36 5.938 -3.451 4.765 1.00 3.83 H new ATOM 0 HB THR A 36 5.848 -2.038 2.564 1.00 4.27 H new ATOM 0 HG1 THR A 36 3.781 -3.267 1.978 1.00 4.15 H new ATOM 0 HG21 THR A 36 7.228 -3.884 1.476 1.00 6.17 H new ATOM 0 HG22 THR A 36 7.600 -3.752 3.211 1.00 6.17 H new ATOM 0 HG23 THR A 36 6.530 -5.049 2.627 1.00 6.17 H new ATOM 540 N VAL A 37 3.104 -2.169 5.022 1.00 3.19 N ATOM 541 CA VAL A 37 2.239 -1.273 5.816 1.00 3.38 C ATOM 542 C VAL A 37 1.304 -2.126 6.710 1.00 3.28 C ATOM 543 O VAL A 37 1.087 -3.310 6.436 1.00 2.97 O ATOM 544 CB VAL A 37 1.471 -0.333 4.851 1.00 3.15 C ATOM 545 CG1 VAL A 37 0.183 0.290 5.398 1.00 2.99 C ATOM 546 CG2 VAL A 37 2.376 0.836 4.445 1.00 3.76 C ATOM 0 H VAL A 37 2.571 -2.976 4.697 1.00 3.19 H new ATOM 0 HA VAL A 37 2.826 -0.642 6.483 1.00 3.38 H new ATOM 0 HB VAL A 37 1.188 -0.984 4.024 1.00 3.15 H new ATOM 0 HG11 VAL A 37 -0.266 0.927 4.635 1.00 2.99 H new ATOM 0 HG12 VAL A 37 -0.517 -0.500 5.669 1.00 2.99 H new ATOM 0 HG13 VAL A 37 0.414 0.888 6.280 1.00 2.99 H new ATOM 0 HG21 VAL A 37 1.835 1.496 3.767 1.00 3.76 H new ATOM 0 HG22 VAL A 37 2.672 1.393 5.334 1.00 3.76 H new ATOM 0 HG23 VAL A 37 3.265 0.451 3.945 1.00 3.76 H new ATOM 556 N GLU A 38 0.752 -1.559 7.791 1.00 3.63 N ATOM 557 CA GLU A 38 -0.303 -2.170 8.626 1.00 3.60 C ATOM 558 C GLU A 38 -1.722 -1.710 8.219 1.00 3.36 C ATOM 559 O GLU A 38 -2.006 -0.517 8.085 1.00 3.90 O ATOM 560 CB GLU A 38 -0.005 -1.993 10.130 1.00 4.71 C ATOM 561 CG GLU A 38 -0.984 -2.789 11.012 1.00 4.70 C ATOM 562 CD GLU A 38 -0.658 -2.696 12.510 1.00 5.49 C ATOM 563 OE1 GLU A 38 -0.568 -3.755 13.180 1.00 6.29 O ATOM 564 OE2 GLU A 38 -0.552 -1.570 13.056 1.00 5.74 O ATOM 0 H GLU A 38 1.032 -0.636 8.122 1.00 3.63 H new ATOM 0 HA GLU A 38 -0.289 -3.243 8.436 1.00 3.60 H new ATOM 0 HB2 GLU A 38 1.015 -2.317 10.338 1.00 4.71 H new ATOM 0 HB3 GLU A 38 -0.062 -0.936 10.389 1.00 4.71 H new ATOM 0 HG2 GLU A 38 -1.996 -2.422 10.843 1.00 4.70 H new ATOM 0 HG3 GLU A 38 -0.969 -3.835 10.707 1.00 4.70 H new ATOM 571 N SER A 39 -2.604 -2.692 8.020 1.00 2.89 N ATOM 572 CA SER A 39 -3.918 -2.611 7.349 1.00 2.95 C ATOM 573 C SER A 39 -5.053 -2.122 8.287 1.00 3.74 C ATOM 574 O SER A 39 -4.795 -1.958 9.489 1.00 4.20 O ATOM 575 CB SER A 39 -4.230 -4.007 6.776 1.00 2.42 C ATOM 576 OG SER A 39 -3.100 -4.609 6.171 1.00 2.81 O ATOM 0 H SER A 39 -2.410 -3.639 8.346 1.00 2.89 H new ATOM 0 HA SER A 39 -3.866 -1.865 6.556 1.00 2.95 H new ATOM 0 HB2 SER A 39 -4.596 -4.651 7.575 1.00 2.42 H new ATOM 0 HB3 SER A 39 -5.031 -3.924 6.041 1.00 2.42 H new ATOM 0 HG SER A 39 -2.893 -5.451 6.629 1.00 2.81 H new ATOM 582 N PRO A 40 -6.315 -1.909 7.833 1.00 4.11 N ATOM 583 CA PRO A 40 -6.908 -2.151 6.498 1.00 3.80 C ATOM 584 C PRO A 40 -6.268 -1.376 5.335 1.00 3.29 C ATOM 585 O PRO A 40 -5.701 -0.308 5.546 1.00 3.61 O ATOM 586 CB PRO A 40 -8.388 -1.767 6.631 1.00 4.95 C ATOM 587 CG PRO A 40 -8.675 -2.057 8.099 1.00 5.21 C ATOM 588 CD PRO A 40 -7.393 -1.556 8.753 1.00 5.05 C ATOM 0 HA PRO A 40 -6.740 -3.195 6.234 1.00 3.80 H new ATOM 0 HB2 PRO A 40 -8.559 -0.719 6.384 1.00 4.95 H new ATOM 0 HB3 PRO A 40 -9.021 -2.358 5.969 1.00 4.95 H new ATOM 0 HG2 PRO A 40 -9.556 -1.526 8.459 1.00 5.21 H new ATOM 0 HG3 PRO A 40 -8.845 -3.118 8.284 1.00 5.21 H new ATOM 0 HD2 PRO A 40 -7.432 -0.479 8.916 1.00 5.05 H new ATOM 0 HD3 PRO A 40 -7.244 -2.020 9.728 1.00 5.05 H new ATOM 596 N ILE A 41 -6.376 -1.874 4.097 1.00 2.74 N ATOM 597 CA ILE A 41 -5.758 -1.240 2.913 1.00 2.25 C ATOM 598 C ILE A 41 -6.575 -1.435 1.618 1.00 2.24 C ATOM 599 O ILE A 41 -7.305 -2.418 1.460 1.00 2.48 O ATOM 600 CB ILE A 41 -4.294 -1.741 2.770 1.00 1.66 C ATOM 601 CG1 ILE A 41 -3.353 -0.802 1.988 1.00 1.97 C ATOM 602 CG2 ILE A 41 -4.228 -3.135 2.133 1.00 1.52 C ATOM 603 CD1 ILE A 41 -3.086 0.522 2.704 1.00 3.07 C ATOM 0 H ILE A 41 -6.893 -2.727 3.882 1.00 2.74 H new ATOM 0 HA ILE A 41 -5.752 -0.162 3.073 1.00 2.25 H new ATOM 0 HB ILE A 41 -3.936 -1.769 3.799 1.00 1.66 H new ATOM 0 HG12 ILE A 41 -2.405 -1.311 1.815 1.00 1.97 H new ATOM 0 HG13 ILE A 41 -3.787 -0.597 1.010 1.00 1.97 H new ATOM 0 HG21 ILE A 41 -3.187 -3.449 2.051 1.00 1.52 H new ATOM 0 HG22 ILE A 41 -4.773 -3.845 2.755 1.00 1.52 H new ATOM 0 HG23 ILE A 41 -4.677 -3.103 1.140 1.00 1.52 H new ATOM 0 HD11 ILE A 41 -2.417 1.134 2.099 1.00 3.07 H new ATOM 0 HD12 ILE A 41 -4.027 1.051 2.853 1.00 3.07 H new ATOM 0 HD13 ILE A 41 -2.623 0.326 3.671 1.00 3.07 H new ATOM 615 N SER A 42 -6.419 -0.520 0.657 1.00 2.03 N ATOM 616 CA SER A 42 -6.784 -0.764 -0.749 1.00 1.87 C ATOM 617 C SER A 42 -5.830 -1.793 -1.366 1.00 1.64 C ATOM 618 O SER A 42 -4.625 -1.722 -1.166 1.00 1.58 O ATOM 619 CB SER A 42 -6.753 0.550 -1.543 1.00 1.73 C ATOM 620 OG SER A 42 -6.768 0.325 -2.943 1.00 1.94 O ATOM 0 H SER A 42 -6.037 0.410 0.827 1.00 2.03 H new ATOM 0 HA SER A 42 -7.798 -1.163 -0.789 1.00 1.87 H new ATOM 0 HB2 SER A 42 -7.611 1.162 -1.265 1.00 1.73 H new ATOM 0 HB3 SER A 42 -5.859 1.114 -1.276 1.00 1.73 H new ATOM 0 HG SER A 42 -7.066 1.138 -3.402 1.00 1.94 H new ATOM 626 N GLU A 43 -6.347 -2.727 -2.165 1.00 1.93 N ATOM 627 CA GLU A 43 -5.531 -3.691 -2.922 1.00 2.24 C ATOM 628 C GLU A 43 -4.898 -3.108 -4.203 1.00 2.11 C ATOM 629 O GLU A 43 -4.322 -3.842 -5.006 1.00 2.78 O ATOM 630 CB GLU A 43 -6.314 -5.000 -3.160 1.00 3.13 C ATOM 631 CG GLU A 43 -7.629 -4.865 -3.944 1.00 3.52 C ATOM 632 CD GLU A 43 -8.834 -4.623 -3.027 1.00 5.22 C ATOM 633 OE1 GLU A 43 -9.051 -3.480 -2.556 1.00 6.26 O ATOM 634 OE2 GLU A 43 -9.602 -5.573 -2.746 1.00 6.20 O ATOM 0 H GLU A 43 -7.350 -2.841 -2.310 1.00 1.93 H new ATOM 0 HA GLU A 43 -4.670 -3.935 -2.300 1.00 2.24 H new ATOM 0 HB2 GLU A 43 -5.666 -5.696 -3.693 1.00 3.13 H new ATOM 0 HB3 GLU A 43 -6.536 -5.449 -2.192 1.00 3.13 H new ATOM 0 HG2 GLU A 43 -7.544 -4.041 -4.652 1.00 3.52 H new ATOM 0 HG3 GLU A 43 -7.796 -5.771 -4.527 1.00 3.52 H new ATOM 641 N ASN A 44 -5.004 -1.790 -4.396 1.00 1.76 N ATOM 642 CA ASN A 44 -4.407 -1.031 -5.497 1.00 2.04 C ATOM 643 C ASN A 44 -3.577 0.144 -4.945 1.00 2.01 C ATOM 644 O ASN A 44 -2.384 0.241 -5.235 1.00 3.17 O ATOM 645 CB ASN A 44 -5.533 -0.568 -6.438 1.00 2.10 C ATOM 646 CG ASN A 44 -6.314 -1.732 -7.019 1.00 3.29 C ATOM 647 OD1 ASN A 44 -5.877 -2.383 -7.956 1.00 4.08 O ATOM 648 ND2 ASN A 44 -7.479 -2.040 -6.501 1.00 4.16 N ATOM 0 H ASN A 44 -5.534 -1.196 -3.758 1.00 1.76 H new ATOM 0 HA ASN A 44 -3.719 -1.655 -6.068 1.00 2.04 H new ATOM 0 HB2 ASN A 44 -6.213 0.087 -5.893 1.00 2.10 H new ATOM 0 HB3 ASN A 44 -5.106 0.021 -7.250 1.00 2.10 H new ATOM 0 HD21 ASN A 44 -8.016 -2.820 -6.881 1.00 4.16 H new ATOM 0 HD22 ASN A 44 -7.848 -1.500 -5.719 1.00 4.16 H new ATOM 655 N GLY A 45 -4.221 0.974 -4.114 1.00 1.53 N ATOM 656 CA GLY A 45 -3.654 1.883 -3.114 1.00 1.65 C ATOM 657 C GLY A 45 -2.475 2.747 -3.551 1.00 1.59 C ATOM 658 O GLY A 45 -2.665 3.866 -4.033 1.00 2.51 O ATOM 0 H GLY A 45 -5.239 1.030 -4.127 1.00 1.53 H new ATOM 0 HA2 GLY A 45 -4.449 2.544 -2.769 1.00 1.65 H new ATOM 0 HA3 GLY A 45 -3.339 1.289 -2.256 1.00 1.65 H new ATOM 662 N TRP A 46 -1.278 2.207 -3.321 1.00 1.43 N ATOM 663 CA TRP A 46 -0.009 2.898 -3.095 1.00 2.18 C ATOM 664 C TRP A 46 0.019 3.741 -1.808 1.00 1.68 C ATOM 665 O TRP A 46 -0.965 4.386 -1.435 1.00 1.84 O ATOM 666 CB TRP A 46 0.451 3.676 -4.334 1.00 3.33 C ATOM 667 CG TRP A 46 1.889 4.092 -4.306 1.00 4.51 C ATOM 668 CD1 TRP A 46 2.948 3.256 -4.198 1.00 5.06 C ATOM 669 CD2 TRP A 46 2.447 5.442 -4.321 1.00 5.47 C ATOM 670 NE1 TRP A 46 4.115 3.992 -4.150 1.00 6.24 N ATOM 671 CE2 TRP A 46 3.868 5.344 -4.239 1.00 6.56 C ATOM 672 CE3 TRP A 46 1.897 6.741 -4.387 1.00 5.66 C ATOM 673 CZ2 TRP A 46 4.702 6.473 -4.242 1.00 7.71 C ATOM 674 CZ3 TRP A 46 2.722 7.881 -4.385 1.00 6.86 C ATOM 675 CH2 TRP A 46 4.119 7.751 -4.316 1.00 7.85 C ATOM 0 H TRP A 46 -1.162 1.194 -3.285 1.00 1.43 H new ATOM 0 HA TRP A 46 0.730 2.115 -2.926 1.00 2.18 H new ATOM 0 HB2 TRP A 46 0.281 3.061 -5.218 1.00 3.33 H new ATOM 0 HB3 TRP A 46 -0.170 4.566 -4.440 1.00 3.33 H new ATOM 0 HD1 TRP A 46 2.889 2.178 -4.156 1.00 5.06 H new ATOM 0 HE1 TRP A 46 5.046 3.585 -4.060 1.00 6.24 H new ATOM 0 HE3 TRP A 46 0.825 6.862 -4.440 1.00 5.66 H new ATOM 0 HZ2 TRP A 46 5.775 6.362 -4.188 1.00 7.71 H new ATOM 0 HZ3 TRP A 46 2.277 8.864 -4.437 1.00 6.86 H new ATOM 0 HH2 TRP A 46 4.745 8.631 -4.320 1.00 7.85 H new ATOM 686 N CYS A 47 1.166 3.752 -1.124 1.00 1.50 N ATOM 687 CA CYS A 47 1.408 4.538 0.085 1.00 1.28 C ATOM 688 C CYS A 47 2.708 5.354 0.003 1.00 1.76 C ATOM 689 O CYS A 47 3.426 5.379 -0.999 1.00 2.27 O ATOM 690 CB CYS A 47 1.367 3.594 1.301 1.00 1.05 C ATOM 691 SG CYS A 47 2.845 2.588 1.539 1.00 0.90 S ATOM 0 H CYS A 47 1.974 3.198 -1.406 1.00 1.50 H new ATOM 0 HA CYS A 47 0.621 5.284 0.194 1.00 1.28 H new ATOM 0 HB2 CYS A 47 1.204 4.190 2.199 1.00 1.05 H new ATOM 0 HB3 CYS A 47 0.508 2.931 1.198 1.00 1.05 H new ATOM 0 HG CYS A 47 2.502 1.344 1.701 1.00 0.90 H new ATOM 696 N ARG A 48 2.989 6.077 1.084 1.00 1.95 N ATOM 697 CA ARG A 48 4.124 6.986 1.265 1.00 2.66 C ATOM 698 C ARG A 48 5.154 6.487 2.282 1.00 2.86 C ATOM 699 O ARG A 48 6.057 7.241 2.658 1.00 3.67 O ATOM 700 CB ARG A 48 3.596 8.397 1.600 1.00 3.19 C ATOM 701 CG ARG A 48 2.625 8.991 0.557 1.00 2.86 C ATOM 702 CD ARG A 48 3.207 9.094 -0.862 1.00 2.83 C ATOM 703 NE ARG A 48 4.524 9.765 -0.859 1.00 3.15 N ATOM 704 CZ ARG A 48 5.690 9.232 -1.178 1.00 4.25 C ATOM 705 NH1 ARG A 48 5.799 8.033 -1.674 1.00 5.20 N ATOM 706 NH2 ARG A 48 6.796 9.884 -0.985 1.00 5.27 N ATOM 0 H ARG A 48 2.394 6.043 1.911 1.00 1.95 H new ATOM 0 HA ARG A 48 4.675 7.026 0.325 1.00 2.66 H new ATOM 0 HB2 ARG A 48 3.092 8.361 2.566 1.00 3.19 H new ATOM 0 HB3 ARG A 48 4.446 9.071 1.709 1.00 3.19 H new ATOM 0 HG2 ARG A 48 1.725 8.377 0.524 1.00 2.86 H new ATOM 0 HG3 ARG A 48 2.321 9.985 0.885 1.00 2.86 H new ATOM 0 HD2 ARG A 48 3.307 8.096 -1.289 1.00 2.83 H new ATOM 0 HD3 ARG A 48 2.517 9.646 -1.500 1.00 2.83 H new ATOM 0 HE ARG A 48 4.534 10.746 -0.580 1.00 3.15 H new ATOM 0 HH11 ARG A 48 4.964 7.468 -1.830 1.00 5.20 H new ATOM 0 HH12 ARG A 48 6.719 7.659 -1.907 1.00 5.20 H new ATOM 0 HH21 ARG A 48 6.772 10.821 -0.582 1.00 5.27 H new ATOM 0 HH22 ARG A 48 7.689 9.459 -1.236 1.00 5.27 H new ATOM 720 N LEU A 49 5.037 5.230 2.724 1.00 2.22 N ATOM 721 CA LEU A 49 6.016 4.585 3.610 1.00 2.36 C ATOM 722 C LEU A 49 6.110 3.063 3.397 1.00 2.10 C ATOM 723 O LEU A 49 6.235 2.296 4.349 1.00 2.91 O ATOM 724 CB LEU A 49 5.766 5.024 5.076 1.00 2.99 C ATOM 725 CG LEU A 49 7.050 5.364 5.858 1.00 3.46 C ATOM 726 CD1 LEU A 49 6.674 5.944 7.222 1.00 5.00 C ATOM 727 CD2 LEU A 49 7.974 4.168 6.084 1.00 3.70 C ATOM 0 H LEU A 49 4.254 4.625 2.475 1.00 2.22 H new ATOM 0 HA LEU A 49 7.014 4.932 3.344 1.00 2.36 H new ATOM 0 HB2 LEU A 49 5.111 5.896 5.077 1.00 2.99 H new ATOM 0 HB3 LEU A 49 5.236 4.227 5.597 1.00 2.99 H new ATOM 0 HG LEU A 49 7.596 6.082 5.245 1.00 3.46 H new ATOM 0 HD11 LEU A 49 7.580 6.185 7.777 1.00 5.00 H new ATOM 0 HD12 LEU A 49 6.082 6.849 7.082 1.00 5.00 H new ATOM 0 HD13 LEU A 49 6.091 5.212 7.780 1.00 5.00 H new ATOM 0 HD21 LEU A 49 8.855 4.489 6.641 1.00 3.70 H new ATOM 0 HD22 LEU A 49 7.445 3.402 6.651 1.00 3.70 H new ATOM 0 HD23 LEU A 49 8.282 3.759 5.122 1.00 3.70 H new ATOM 739 N TYR A 50 6.078 2.618 2.138 1.00 1.49 N ATOM 740 CA TYR A 50 6.248 1.207 1.793 1.00 1.62 C ATOM 741 C TYR A 50 7.662 0.720 2.153 1.00 2.39 C ATOM 742 O TYR A 50 8.673 1.259 1.690 1.00 2.74 O ATOM 743 CB TYR A 50 5.865 0.943 0.330 1.00 1.68 C ATOM 744 CG TYR A 50 6.524 1.803 -0.735 1.00 2.48 C ATOM 745 CD1 TYR A 50 5.975 3.058 -1.060 1.00 3.04 C ATOM 746 CD2 TYR A 50 7.609 1.302 -1.479 1.00 4.03 C ATOM 747 CE1 TYR A 50 6.521 3.818 -2.112 1.00 4.17 C ATOM 748 CE2 TYR A 50 8.130 2.041 -2.561 1.00 5.10 C ATOM 749 CZ TYR A 50 7.583 3.300 -2.884 1.00 4.91 C ATOM 750 OH TYR A 50 8.027 3.985 -3.972 1.00 6.19 O ATOM 0 H TYR A 50 5.934 3.226 1.332 1.00 1.49 H new ATOM 0 HA TYR A 50 5.559 0.614 2.394 1.00 1.62 H new ATOM 0 HB2 TYR A 50 6.090 -0.100 0.107 1.00 1.68 H new ATOM 0 HB3 TYR A 50 4.785 1.063 0.238 1.00 1.68 H new ATOM 0 HD1 TYR A 50 5.133 3.439 -0.501 1.00 3.04 H new ATOM 0 HD2 TYR A 50 8.044 0.348 -1.220 1.00 4.03 H new ATOM 0 HE1 TYR A 50 6.126 4.800 -2.329 1.00 4.17 H new ATOM 0 HE2 TYR A 50 8.948 1.643 -3.143 1.00 5.10 H new ATOM 0 HH TYR A 50 8.763 3.492 -4.391 1.00 6.19 H new