USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 1 THR N :NH3+ 150:sc= -0.0959 (180deg=-0.792) USER MOD Single : A 1 THR OG1 : rot 180:sc=-0.00868 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.274 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 1.08 K(o=1.1,f=-0.0025) USER MOD Single : A 14 ASN : amide:sc= -0.236 K(o=-0.24,f=-1.7) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -59:sc= 0.614 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -47:sc= 0.489 USER MOD Single : A 39 THR OG1 : rot 85:sc= 0.629 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 1.05 K(o=1,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.655 -4.427 -4.668 1.00 0.00 N ATOM 2 CA THR A 1 -6.202 -4.427 -4.668 1.00 0.00 C ATOM 3 C THR A 1 -5.668 -3.022 -4.379 1.00 0.00 C ATOM 4 O THR A 1 -6.332 -2.029 -4.674 1.00 0.00 O ATOM 5 CB THR A 1 -5.729 -4.992 -6.008 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.310 -5.029 -5.888 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.979 -4.030 -7.171 1.00 0.00 C ATOM 0 H1 THR A 1 -8.002 -5.160 -5.319 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.002 -4.624 -3.708 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.002 -3.497 -4.977 1.00 0.00 H new ATOM 0 HA THR A 1 -5.807 -5.061 -3.874 1.00 0.00 H new ATOM 0 HB THR A 1 -6.237 -5.936 -6.203 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.921 -5.385 -6.714 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.625 -4.480 -8.098 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.047 -3.826 -7.251 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.444 -3.097 -6.993 1.00 0.00 H new ATOM 15 N THR A 2 -4.475 -2.983 -3.805 1.00 0.00 N ATOM 16 CA THR A 2 -3.845 -1.717 -3.472 1.00 0.00 C ATOM 17 C THR A 2 -2.670 -1.443 -4.413 1.00 0.00 C ATOM 18 O THR A 2 -1.874 -2.337 -4.696 1.00 0.00 O ATOM 19 CB THR A 2 -3.444 -1.761 -1.996 1.00 0.00 C ATOM 20 OG1 THR A 2 -4.687 -1.793 -1.300 1.00 0.00 O ATOM 21 CG2 THR A 2 -2.788 -0.461 -1.529 1.00 0.00 C ATOM 0 H THR A 2 -3.927 -3.809 -3.562 1.00 0.00 H new ATOM 0 HA THR A 2 -4.534 -0.884 -3.611 1.00 0.00 H new ATOM 0 HB THR A 2 -2.759 -2.593 -1.830 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.521 -1.824 -0.335 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.523 -0.545 -0.475 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.888 -0.276 -2.116 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.485 0.367 -1.663 1.00 0.00 H new ATOM 29 N CYS A 3 -2.598 -0.202 -4.872 1.00 0.00 N ATOM 30 CA CYS A 3 -1.534 0.201 -5.775 1.00 0.00 C ATOM 31 C CYS A 3 -0.653 1.223 -5.054 1.00 0.00 C ATOM 32 O CYS A 3 -1.157 2.082 -4.331 1.00 0.00 O ATOM 33 CB CYS A 3 -2.087 0.752 -7.091 1.00 0.00 C ATOM 34 SG CYS A 3 -2.337 -0.500 -8.402 1.00 0.00 S ATOM 0 H CYS A 3 -3.259 0.537 -4.635 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.934 -0.668 -6.045 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.039 1.244 -6.891 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.405 1.517 -7.464 1.00 0.00 H new ATOM 39 N CYS A 4 0.647 1.098 -5.275 1.00 0.00 N ATOM 40 CA CYS A 4 1.602 2.000 -4.655 1.00 0.00 C ATOM 41 C CYS A 4 2.407 2.683 -5.763 1.00 0.00 C ATOM 42 O CYS A 4 2.577 2.125 -6.846 1.00 0.00 O ATOM 43 CB CYS A 4 2.507 1.270 -3.661 1.00 0.00 C ATOM 44 SG CYS A 4 1.643 0.575 -2.205 1.00 0.00 S ATOM 0 H CYS A 4 1.062 0.385 -5.875 1.00 0.00 H new ATOM 0 HA CYS A 4 1.070 2.754 -4.075 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.018 0.461 -4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.275 1.962 -3.314 1.00 0.00 H new ATOM 49 N PRO A 5 2.892 3.913 -5.446 1.00 0.00 N ATOM 50 CA PRO A 5 3.675 4.678 -6.402 1.00 0.00 C ATOM 51 C PRO A 5 5.091 4.114 -6.528 1.00 0.00 C ATOM 52 O PRO A 5 5.509 3.715 -7.614 1.00 0.00 O ATOM 53 CB PRO A 5 3.648 6.105 -5.879 1.00 0.00 C ATOM 54 CG PRO A 5 3.250 6.006 -4.415 1.00 0.00 C ATOM 55 CD PRO A 5 2.710 4.605 -4.173 1.00 0.00 C ATOM 0 HA PRO A 5 3.269 4.630 -7.412 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.624 6.579 -5.987 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.935 6.712 -6.437 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.108 6.201 -3.772 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.494 6.754 -4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.251 4.105 -3.370 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.660 4.630 -3.882 1.00 0.00 H new ATOM 63 N SER A 6 5.790 4.099 -5.403 1.00 0.00 N ATOM 64 CA SER A 6 7.151 3.589 -5.374 1.00 0.00 C ATOM 65 C SER A 6 7.163 2.159 -4.832 1.00 0.00 C ATOM 66 O SER A 6 6.210 1.729 -4.182 1.00 0.00 O ATOM 67 CB SER A 6 8.056 4.486 -4.527 1.00 0.00 C ATOM 68 OG SER A 6 7.834 4.303 -3.131 1.00 0.00 O ATOM 0 H SER A 6 5.440 4.432 -4.505 1.00 0.00 H new ATOM 0 HA SER A 6 7.538 3.587 -6.393 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.099 4.271 -4.759 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.879 5.529 -4.788 1.00 0.00 H new ATOM 0 HG SER A 6 8.432 4.892 -2.625 1.00 0.00 H new ATOM 74 N ILE A 7 8.252 1.461 -5.118 1.00 0.00 N ATOM 75 CA ILE A 7 8.400 0.087 -4.667 1.00 0.00 C ATOM 76 C ILE A 7 8.689 0.077 -3.164 1.00 0.00 C ATOM 77 O ILE A 7 8.335 -0.873 -2.467 1.00 0.00 O ATOM 78 CB ILE A 7 9.458 -0.639 -5.501 1.00 0.00 C ATOM 79 CG1 ILE A 7 9.018 -0.756 -6.962 1.00 0.00 C ATOM 80 CG2 ILE A 7 9.794 -2.002 -4.893 1.00 0.00 C ATOM 81 CD1 ILE A 7 10.229 -0.858 -7.892 1.00 0.00 C ATOM 0 H ILE A 7 9.040 1.821 -5.656 1.00 0.00 H new ATOM 0 HA ILE A 7 7.473 -0.466 -4.818 1.00 0.00 H new ATOM 0 HB ILE A 7 10.372 -0.045 -5.486 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.385 -1.635 -7.086 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.417 0.111 -7.235 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.548 -2.497 -5.505 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.179 -1.865 -3.883 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.894 -2.617 -4.858 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.889 -0.940 -8.924 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.847 0.033 -7.783 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.815 -1.740 -7.632 1.00 0.00 H new ATOM 93 N VAL A 8 9.328 1.144 -2.709 1.00 0.00 N ATOM 94 CA VAL A 8 9.668 1.270 -1.302 1.00 0.00 C ATOM 95 C VAL A 8 8.382 1.347 -0.477 1.00 0.00 C ATOM 96 O VAL A 8 8.273 0.709 0.570 1.00 0.00 O ATOM 97 CB VAL A 8 10.587 2.475 -1.091 1.00 0.00 C ATOM 98 CG1 VAL A 8 10.777 2.765 0.399 1.00 0.00 C ATOM 99 CG2 VAL A 8 11.934 2.265 -1.785 1.00 0.00 C ATOM 0 H VAL A 8 9.620 1.930 -3.290 1.00 0.00 H new ATOM 0 HA VAL A 8 10.221 0.394 -0.962 1.00 0.00 H new ATOM 0 HB VAL A 8 10.109 3.344 -1.543 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.434 3.626 0.521 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.810 2.979 0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.222 1.897 0.885 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.568 3.136 -1.619 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.420 1.379 -1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.775 2.130 -2.855 1.00 0.00 H new ATOM 109 N ALA A 9 7.441 2.133 -0.978 1.00 0.00 N ATOM 110 CA ALA A 9 6.167 2.301 -0.300 1.00 0.00 C ATOM 111 C ALA A 9 5.500 0.935 -0.129 1.00 0.00 C ATOM 112 O ALA A 9 4.917 0.650 0.916 1.00 0.00 O ATOM 113 CB ALA A 9 5.295 3.281 -1.087 1.00 0.00 C ATOM 0 H ALA A 9 7.535 2.661 -1.846 1.00 0.00 H new ATOM 0 HA ALA A 9 6.315 2.722 0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.339 3.407 -0.578 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.800 4.245 -1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.123 2.891 -2.090 1.00 0.00 H new ATOM 119 N ARG A 10 5.608 0.125 -1.173 1.00 0.00 N ATOM 120 CA ARG A 10 5.023 -1.205 -1.152 1.00 0.00 C ATOM 121 C ARG A 10 5.773 -2.099 -0.162 1.00 0.00 C ATOM 122 O ARG A 10 5.156 -2.842 0.599 1.00 0.00 O ATOM 123 CB ARG A 10 5.063 -1.846 -2.540 1.00 0.00 C ATOM 124 CG ARG A 10 4.464 -3.253 -2.512 1.00 0.00 C ATOM 125 CD ARG A 10 2.936 -3.197 -2.453 1.00 0.00 C ATOM 126 NE ARG A 10 2.389 -2.887 -3.793 1.00 0.00 N ATOM 127 CZ ARG A 10 1.086 -2.929 -4.101 1.00 0.00 C ATOM 128 NH1 ARG A 10 0.177 -3.140 -3.139 1.00 0.00 N ATOM 129 NH2 ARG A 10 0.691 -2.761 -5.371 1.00 0.00 N ATOM 0 H ARG A 10 6.092 0.365 -2.038 1.00 0.00 H new ATOM 0 HA ARG A 10 3.983 -1.105 -0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.511 -1.226 -3.247 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.093 -1.892 -2.893 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.777 -3.803 -3.399 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.845 -3.797 -1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.542 -4.151 -2.102 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.619 -2.439 -1.737 1.00 0.00 H new ATOM 0 HE ARG A 10 3.046 -2.625 -4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.477 -3.269 -2.173 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.815 -3.172 -3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.383 -2.601 -6.103 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.301 -2.793 -5.605 1.00 0.00 H new ATOM 143 N SER A 11 7.093 -1.998 -0.205 1.00 0.00 N ATOM 144 CA SER A 11 7.934 -2.788 0.678 1.00 0.00 C ATOM 145 C SER A 11 7.598 -2.476 2.138 1.00 0.00 C ATOM 146 O SER A 11 7.667 -3.354 2.996 1.00 0.00 O ATOM 147 CB SER A 11 9.416 -2.528 0.407 1.00 0.00 C ATOM 148 OG SER A 11 10.259 -3.322 1.237 1.00 0.00 O ATOM 0 H SER A 11 7.601 -1.381 -0.838 1.00 0.00 H new ATOM 0 HA SER A 11 7.738 -3.842 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.635 -2.739 -0.640 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.635 -1.473 0.572 1.00 0.00 H new ATOM 0 HG SER A 11 11.197 -3.127 1.032 1.00 0.00 H new ATOM 154 N ASN A 12 7.242 -1.222 2.374 1.00 0.00 N ATOM 155 CA ASN A 12 6.896 -0.782 3.715 1.00 0.00 C ATOM 156 C ASN A 12 5.488 -1.273 4.061 1.00 0.00 C ATOM 157 O ASN A 12 5.246 -1.741 5.172 1.00 0.00 O ATOM 158 CB ASN A 12 6.902 0.744 3.814 1.00 0.00 C ATOM 159 CG ASN A 12 8.297 1.266 4.160 1.00 0.00 C ATOM 160 OD1 ASN A 12 8.556 1.745 5.253 1.00 0.00 O ATOM 161 ND2 ASN A 12 9.180 1.148 3.173 1.00 0.00 N ATOM 0 H ASN A 12 7.186 -0.497 1.659 1.00 0.00 H new ATOM 0 HA ASN A 12 7.635 -1.190 4.404 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.573 1.174 2.868 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.191 1.065 4.575 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.139 1.468 3.306 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.898 0.738 2.283 1.00 0.00 H new ATOM 168 N PHE A 13 4.598 -1.149 3.087 1.00 0.00 N ATOM 169 CA PHE A 13 3.221 -1.574 3.274 1.00 0.00 C ATOM 170 C PHE A 13 3.142 -3.081 3.529 1.00 0.00 C ATOM 171 O PHE A 13 2.245 -3.550 4.228 1.00 0.00 O ATOM 172 CB PHE A 13 2.473 -1.248 1.981 1.00 0.00 C ATOM 173 CG PHE A 13 0.998 -1.655 1.995 1.00 0.00 C ATOM 174 CD1 PHE A 13 0.187 -1.238 3.005 1.00 0.00 C ATOM 175 CD2 PHE A 13 0.497 -2.434 0.999 1.00 0.00 C ATOM 176 CE1 PHE A 13 -1.182 -1.615 3.018 1.00 0.00 C ATOM 177 CE2 PHE A 13 -0.871 -2.812 1.013 1.00 0.00 C ATOM 178 CZ PHE A 13 -1.682 -2.395 2.022 1.00 0.00 C ATOM 0 H PHE A 13 4.804 -0.761 2.167 1.00 0.00 H new ATOM 0 HA PHE A 13 2.788 -1.064 4.134 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.542 -0.176 1.794 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.970 -1.749 1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.585 -0.620 3.797 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.140 -2.765 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.826 -1.282 3.819 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.268 -3.431 0.222 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.723 -2.683 2.032 1.00 0.00 H new ATOM 188 N ASN A 14 4.093 -3.798 2.948 1.00 0.00 N ATOM 189 CA ASN A 14 4.143 -5.241 3.104 1.00 0.00 C ATOM 190 C ASN A 14 4.261 -5.586 4.590 1.00 0.00 C ATOM 191 O ASN A 14 3.744 -6.609 5.036 1.00 0.00 O ATOM 192 CB ASN A 14 5.356 -5.832 2.383 1.00 0.00 C ATOM 193 CG ASN A 14 5.167 -5.789 0.865 1.00 0.00 C ATOM 194 OD1 ASN A 14 4.096 -5.504 0.355 1.00 0.00 O ATOM 195 ND2 ASN A 14 6.264 -6.087 0.175 1.00 0.00 N ATOM 0 H ASN A 14 4.835 -3.406 2.368 1.00 0.00 H new ATOM 0 HA ASN A 14 3.231 -5.658 2.676 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.253 -5.276 2.657 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.508 -6.862 2.705 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.241 -6.086 -0.845 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.128 -6.317 0.665 1.00 0.00 H new ATOM 202 N VAL A 15 4.946 -4.714 5.314 1.00 0.00 N ATOM 203 CA VAL A 15 5.139 -4.913 6.740 1.00 0.00 C ATOM 204 C VAL A 15 3.807 -4.713 7.464 1.00 0.00 C ATOM 205 O VAL A 15 3.579 -5.293 8.524 1.00 0.00 O ATOM 206 CB VAL A 15 6.244 -3.987 7.253 1.00 0.00 C ATOM 207 CG1 VAL A 15 6.510 -4.223 8.741 1.00 0.00 C ATOM 208 CG2 VAL A 15 7.524 -4.153 6.433 1.00 0.00 C ATOM 0 H VAL A 15 5.375 -3.867 4.940 1.00 0.00 H new ATOM 0 HA VAL A 15 5.468 -5.932 6.942 1.00 0.00 H new ATOM 0 HB VAL A 15 5.902 -2.959 7.133 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.299 -3.552 9.080 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.600 -4.029 9.309 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.820 -5.256 8.896 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.293 -3.483 6.819 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.871 -5.184 6.505 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.322 -3.910 5.390 1.00 0.00 H new ATOM 218 N CYS A 16 2.961 -3.890 6.862 1.00 0.00 N ATOM 219 CA CYS A 16 1.657 -3.606 7.436 1.00 0.00 C ATOM 220 C CYS A 16 0.738 -4.796 7.154 1.00 0.00 C ATOM 221 O CYS A 16 -0.260 -4.993 7.847 1.00 0.00 O ATOM 222 CB CYS A 16 1.075 -2.296 6.899 1.00 0.00 C ATOM 223 SG CYS A 16 -0.386 -1.675 7.809 1.00 0.00 S ATOM 0 H CYS A 16 3.153 -3.411 5.982 1.00 0.00 H new ATOM 0 HA CYS A 16 1.754 -3.470 8.513 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.852 -1.532 6.924 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.801 -2.438 5.854 1.00 0.00 H new ATOM 228 N ARG A 17 1.107 -5.560 6.137 1.00 0.00 N ATOM 229 CA ARG A 17 0.329 -6.726 5.755 1.00 0.00 C ATOM 230 C ARG A 17 0.815 -7.961 6.515 1.00 0.00 C ATOM 231 O ARG A 17 0.031 -8.860 6.812 1.00 0.00 O ATOM 232 CB ARG A 17 0.432 -6.988 4.251 1.00 0.00 C ATOM 233 CG ARG A 17 -0.135 -5.814 3.450 1.00 0.00 C ATOM 234 CD ARG A 17 -1.637 -5.656 3.697 1.00 0.00 C ATOM 235 NE ARG A 17 -1.867 -4.811 4.890 1.00 0.00 N ATOM 236 CZ ARG A 17 -2.939 -4.915 5.688 1.00 0.00 C ATOM 237 NH1 ARG A 17 -4.090 -5.401 5.204 1.00 0.00 N ATOM 238 NH2 ARG A 17 -2.859 -4.533 6.970 1.00 0.00 N ATOM 0 H ARG A 17 1.935 -5.394 5.565 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.712 -6.527 6.007 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.474 -7.150 3.977 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.109 -7.900 3.999 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.382 -4.896 3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.048 -5.972 2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.112 -5.206 2.825 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.095 -6.634 3.840 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.167 -4.106 5.119 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.151 -5.692 4.228 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.906 -5.480 5.811 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.983 -4.163 7.338 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.675 -4.612 7.578 1.00 0.00 H new ATOM 252 N LEU A 18 2.108 -7.965 6.808 1.00 0.00 N ATOM 253 CA LEU A 18 2.708 -9.076 7.528 1.00 0.00 C ATOM 254 C LEU A 18 2.373 -8.953 9.016 1.00 0.00 C ATOM 255 O LEU A 18 1.954 -7.892 9.477 1.00 0.00 O ATOM 256 CB LEU A 18 4.208 -9.153 7.239 1.00 0.00 C ATOM 257 CG LEU A 18 4.638 -10.183 6.193 1.00 0.00 C ATOM 258 CD1 LEU A 18 4.148 -9.785 4.799 1.00 0.00 C ATOM 259 CD2 LEU A 18 6.152 -10.401 6.228 1.00 0.00 C ATOM 0 H LEU A 18 2.756 -7.217 6.560 1.00 0.00 H new ATOM 0 HA LEU A 18 2.292 -10.023 7.184 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.546 -8.170 6.912 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.727 -9.374 8.172 1.00 0.00 H new ATOM 0 HG LEU A 18 4.170 -11.136 6.439 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.467 -10.534 4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.060 -9.721 4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.568 -8.816 4.529 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.431 -11.138 5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.660 -9.459 6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.445 -10.761 7.214 1.00 0.00 H new ATOM 271 N PRO A 19 2.576 -10.083 9.745 1.00 0.00 N ATOM 272 CA PRO A 19 2.300 -10.113 11.172 1.00 0.00 C ATOM 273 C PRO A 19 3.385 -9.371 11.955 1.00 0.00 C ATOM 274 O PRO A 19 3.294 -9.237 13.174 1.00 0.00 O ATOM 275 CB PRO A 19 2.216 -11.588 11.526 1.00 0.00 C ATOM 276 CG PRO A 19 2.904 -12.329 10.390 1.00 0.00 C ATOM 277 CD PRO A 19 3.071 -11.358 9.233 1.00 0.00 C ATOM 0 HA PRO A 19 1.373 -9.602 11.432 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.707 -11.790 12.478 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.179 -11.907 11.629 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.874 -12.708 10.713 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.312 -13.191 10.082 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.114 -11.283 8.926 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.504 -11.681 8.360 1.00 0.00 H new ATOM 285 N GLY A 20 4.387 -8.907 11.222 1.00 0.00 N ATOM 286 CA GLY A 20 5.488 -8.183 11.833 1.00 0.00 C ATOM 287 C GLY A 20 4.984 -6.945 12.578 1.00 0.00 C ATOM 288 O GLY A 20 5.470 -6.628 13.663 1.00 0.00 O ATOM 0 H GLY A 20 4.459 -9.019 10.211 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.019 -8.837 12.525 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.202 -7.884 11.065 1.00 0.00 H new ATOM 292 N THR A 21 4.015 -6.279 11.966 1.00 0.00 N ATOM 293 CA THR A 21 3.440 -5.084 12.558 1.00 0.00 C ATOM 294 C THR A 21 1.913 -5.125 12.465 1.00 0.00 C ATOM 295 O THR A 21 1.236 -5.423 13.447 1.00 0.00 O ATOM 296 CB THR A 21 4.058 -3.868 11.864 1.00 0.00 C ATOM 297 OG1 THR A 21 5.424 -3.895 12.270 1.00 0.00 O ATOM 298 CG2 THR A 21 3.530 -2.545 12.421 1.00 0.00 C ATOM 0 H THR A 21 3.614 -6.545 11.066 1.00 0.00 H new ATOM 0 HA THR A 21 3.669 -5.020 13.622 1.00 0.00 H new ATOM 0 HB THR A 21 3.855 -3.918 10.794 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.901 -3.141 11.864 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.000 -1.715 11.894 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.450 -2.497 12.283 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.763 -2.479 13.484 1.00 0.00 H new ATOM 306 N SER A 22 1.416 -4.820 11.275 1.00 0.00 N ATOM 307 CA SER A 22 -0.018 -4.818 11.041 1.00 0.00 C ATOM 308 C SER A 22 -0.742 -4.191 12.234 1.00 0.00 C ATOM 309 O SER A 22 -1.478 -4.873 12.947 1.00 0.00 O ATOM 310 CB SER A 22 -0.537 -6.236 10.791 1.00 0.00 C ATOM 311 OG SER A 22 -1.960 -6.283 10.747 1.00 0.00 O ATOM 0 H SER A 22 1.981 -4.573 10.463 1.00 0.00 H new ATOM 0 HA SER A 22 -0.218 -4.224 10.149 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.133 -6.610 9.850 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.176 -6.898 11.578 1.00 0.00 H new ATOM 0 HG SER A 22 -2.324 -5.957 11.596 1.00 0.00 H new ATOM 317 N GLU A 23 -0.508 -2.900 12.416 1.00 0.00 N ATOM 318 CA GLU A 23 -1.129 -2.173 13.510 1.00 0.00 C ATOM 319 C GLU A 23 -2.489 -1.623 13.078 1.00 0.00 C ATOM 320 O GLU A 23 -3.506 -1.902 13.712 1.00 0.00 O ATOM 321 CB GLU A 23 -0.217 -1.051 14.010 1.00 0.00 C ATOM 322 CG GLU A 23 0.897 -1.605 14.901 1.00 0.00 C ATOM 323 CD GLU A 23 1.920 -0.519 15.239 1.00 0.00 C ATOM 324 OE1 GLU A 23 2.639 -0.046 14.347 1.00 0.00 O ATOM 325 OE2 GLU A 23 1.952 -0.167 16.480 1.00 0.00 O ATOM 0 H GLU A 23 0.104 -2.338 11.824 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.286 -2.865 14.337 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.219 -0.526 13.160 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.804 -0.321 14.567 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.468 -2.004 15.820 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.394 -2.433 14.396 1.00 0.00 H new ATOM 333 N ALA A 24 -2.464 -0.851 12.001 1.00 0.00 N ATOM 334 CA ALA A 24 -3.683 -0.259 11.477 1.00 0.00 C ATOM 335 C ALA A 24 -3.555 -0.096 9.961 1.00 0.00 C ATOM 336 O ALA A 24 -2.759 -0.785 9.324 1.00 0.00 O ATOM 337 CB ALA A 24 -3.951 1.071 12.185 1.00 0.00 C ATOM 0 H ALA A 24 -1.619 -0.622 11.477 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.537 -0.908 11.668 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.866 1.515 11.792 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.063 0.897 13.255 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.115 1.750 12.013 1.00 0.00 H new ATOM 343 N ILE A 25 -4.350 0.820 9.427 1.00 0.00 N ATOM 344 CA ILE A 25 -4.335 1.082 7.997 1.00 0.00 C ATOM 345 C ILE A 25 -3.130 1.961 7.657 1.00 0.00 C ATOM 346 O ILE A 25 -3.206 3.185 7.743 1.00 0.00 O ATOM 347 CB ILE A 25 -5.673 1.671 7.547 1.00 0.00 C ATOM 348 CG1 ILE A 25 -6.829 0.727 7.882 1.00 0.00 C ATOM 349 CG2 ILE A 25 -5.640 2.032 6.060 1.00 0.00 C ATOM 350 CD1 ILE A 25 -8.143 1.498 8.021 1.00 0.00 C ATOM 0 H ILE A 25 -5.008 1.390 9.958 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.219 0.152 7.440 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.842 2.595 8.100 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.926 -0.027 7.100 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.614 0.198 8.810 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.603 2.449 5.765 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.856 2.768 5.882 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.437 1.137 5.473 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -8.949 0.804 8.259 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.050 2.234 8.820 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -8.368 2.006 7.083 1.00 0.00 H new ATOM 362 N CYS A 26 -2.045 1.301 7.278 1.00 0.00 N ATOM 363 CA CYS A 26 -0.825 2.007 6.924 1.00 0.00 C ATOM 364 C CYS A 26 -0.863 2.310 5.425 1.00 0.00 C ATOM 365 O CYS A 26 0.000 3.019 4.909 1.00 0.00 O ATOM 366 CB CYS A 26 0.422 1.212 7.315 1.00 0.00 C ATOM 367 SG CYS A 26 0.189 0.056 8.714 1.00 0.00 S ATOM 0 H CYS A 26 -1.985 0.285 7.208 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.768 2.942 7.481 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.762 0.646 6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.217 1.913 7.570 1.00 0.00 H new ATOM 372 N ALA A 27 -1.872 1.758 4.767 1.00 0.00 N ATOM 373 CA ALA A 27 -2.033 1.960 3.338 1.00 0.00 C ATOM 374 C ALA A 27 -1.874 3.447 3.016 1.00 0.00 C ATOM 375 O ALA A 27 -1.242 3.807 2.024 1.00 0.00 O ATOM 376 CB ALA A 27 -3.390 1.410 2.894 1.00 0.00 C ATOM 0 H ALA A 27 -2.586 1.171 5.198 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.265 1.419 2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.511 1.562 1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.442 0.344 3.118 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.186 1.931 3.426 1.00 0.00 H new ATOM 382 N THR A 28 -2.459 4.271 3.873 1.00 0.00 N ATOM 383 CA THR A 28 -2.389 5.712 3.693 1.00 0.00 C ATOM 384 C THR A 28 -1.162 6.280 4.408 1.00 0.00 C ATOM 385 O THR A 28 -0.620 7.305 3.998 1.00 0.00 O ATOM 386 CB THR A 28 -3.709 6.313 4.180 1.00 0.00 C ATOM 387 OG1 THR A 28 -4.701 5.652 3.399 1.00 0.00 O ATOM 388 CG2 THR A 28 -3.856 7.788 3.799 1.00 0.00 C ATOM 0 H THR A 28 -2.984 3.969 4.694 1.00 0.00 H new ATOM 0 HA THR A 28 -2.263 5.974 2.642 1.00 0.00 H new ATOM 0 HB THR A 28 -3.778 6.209 5.263 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.589 5.981 3.651 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.809 8.166 4.168 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.042 8.361 4.243 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.821 7.889 2.714 1.00 0.00 H new ATOM 396 N TYR A 29 -0.760 5.590 5.465 1.00 0.00 N ATOM 397 CA TYR A 29 0.393 6.013 6.241 1.00 0.00 C ATOM 398 C TYR A 29 1.680 5.388 5.697 1.00 0.00 C ATOM 399 O TYR A 29 2.651 5.219 6.432 1.00 0.00 O ATOM 400 CB TYR A 29 0.155 5.503 7.663 1.00 0.00 C ATOM 401 CG TYR A 29 0.519 6.512 8.755 1.00 0.00 C ATOM 402 CD1 TYR A 29 1.649 7.293 8.623 1.00 0.00 C ATOM 403 CD2 TYR A 29 -0.283 6.640 9.871 1.00 0.00 C ATOM 404 CE1 TYR A 29 1.991 8.242 9.651 1.00 0.00 C ATOM 405 CE2 TYR A 29 0.060 7.589 10.898 1.00 0.00 C ATOM 406 CZ TYR A 29 1.180 8.343 10.738 1.00 0.00 C ATOM 407 OH TYR A 29 1.503 9.239 11.708 1.00 0.00 O ATOM 0 H TYR A 29 -1.213 4.740 5.802 1.00 0.00 H new ATOM 0 HA TYR A 29 0.507 7.096 6.199 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.895 5.231 7.769 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.737 4.594 7.814 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.276 7.193 7.750 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.167 6.029 9.974 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.872 8.860 9.561 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.559 7.699 11.776 1.00 0.00 H new ATOM 0 HH TYR A 29 0.834 9.203 12.423 1.00 0.00 H new ATOM 417 N THR A 30 1.644 5.062 4.413 1.00 0.00 N ATOM 418 CA THR A 30 2.795 4.459 3.762 1.00 0.00 C ATOM 419 C THR A 30 2.975 5.035 2.356 1.00 0.00 C ATOM 420 O THR A 30 3.675 4.454 1.528 1.00 0.00 O ATOM 421 CB THR A 30 2.606 2.941 3.778 1.00 0.00 C ATOM 422 OG1 THR A 30 3.891 2.427 3.439 1.00 0.00 O ATOM 423 CG2 THR A 30 1.699 2.452 2.647 1.00 0.00 C ATOM 0 H THR A 30 0.836 5.204 3.806 1.00 0.00 H new ATOM 0 HA THR A 30 3.717 4.691 4.294 1.00 0.00 H new ATOM 0 HB THR A 30 2.186 2.638 4.737 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.242 2.910 2.662 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.598 1.368 2.704 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.716 2.913 2.743 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.136 2.726 1.686 1.00 0.00 H new ATOM 431 N GLY A 31 2.329 6.169 2.129 1.00 0.00 N ATOM 432 CA GLY A 31 2.409 6.830 0.837 1.00 0.00 C ATOM 433 C GLY A 31 1.322 6.315 -0.109 1.00 0.00 C ATOM 434 O GLY A 31 0.709 7.094 -0.837 1.00 0.00 O ATOM 0 H GLY A 31 1.748 6.647 2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.302 7.907 0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.391 6.658 0.396 1.00 0.00 H new ATOM 438 N CYS A 32 1.117 5.007 -0.068 1.00 0.00 N ATOM 439 CA CYS A 32 0.115 4.379 -0.913 1.00 0.00 C ATOM 440 C CYS A 32 -1.250 4.976 -0.564 1.00 0.00 C ATOM 441 O CYS A 32 -1.354 5.816 0.329 1.00 0.00 O ATOM 442 CB CYS A 32 0.127 2.856 -0.768 1.00 0.00 C ATOM 443 SG CYS A 32 1.783 2.087 -0.882 1.00 0.00 S ATOM 0 H CYS A 32 1.628 4.364 0.537 1.00 0.00 H new ATOM 0 HA CYS A 32 0.341 4.580 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.315 2.593 0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.511 2.427 -1.540 1.00 0.00 H new ATOM 448 N ILE A 33 -2.262 4.519 -1.286 1.00 0.00 N ATOM 449 CA ILE A 33 -3.616 4.997 -1.063 1.00 0.00 C ATOM 450 C ILE A 33 -4.573 3.803 -1.020 1.00 0.00 C ATOM 451 O ILE A 33 -4.166 2.668 -1.263 1.00 0.00 O ATOM 452 CB ILE A 33 -3.991 6.048 -2.109 1.00 0.00 C ATOM 453 CG1 ILE A 33 -4.003 5.444 -3.515 1.00 0.00 C ATOM 454 CG2 ILE A 33 -3.071 7.267 -2.016 1.00 0.00 C ATOM 455 CD1 ILE A 33 -4.630 6.411 -4.522 1.00 0.00 C ATOM 0 H ILE A 33 -2.172 3.823 -2.026 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.689 5.500 -0.099 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.004 6.392 -1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.984 5.205 -3.821 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.562 4.508 -3.508 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.359 7.999 -2.771 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.158 7.714 -1.026 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.040 6.958 -2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.626 5.957 -5.513 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.656 6.629 -4.227 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.055 7.337 -4.544 1.00 0.00 H new ATOM 467 N ILE A 34 -5.826 4.101 -0.709 1.00 0.00 N ATOM 468 CA ILE A 34 -6.844 3.067 -0.631 1.00 0.00 C ATOM 469 C ILE A 34 -7.666 3.069 -1.922 1.00 0.00 C ATOM 470 O ILE A 34 -8.261 4.083 -2.282 1.00 0.00 O ATOM 471 CB ILE A 34 -7.686 3.239 0.635 1.00 0.00 C ATOM 472 CG1 ILE A 34 -6.809 3.184 1.888 1.00 0.00 C ATOM 473 CG2 ILE A 34 -8.819 2.212 0.682 1.00 0.00 C ATOM 474 CD1 ILE A 34 -7.588 3.644 3.122 1.00 0.00 C ATOM 0 H ILE A 34 -6.159 5.044 -0.508 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.383 2.083 -0.548 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.147 4.226 0.608 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.448 2.167 2.039 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.932 3.816 1.751 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.403 2.355 1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.464 2.342 -0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.399 1.206 0.675 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.942 3.595 3.999 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.927 4.670 2.977 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.451 2.995 3.270 1.00 0.00 H new ATOM 486 N ILE A 35 -7.673 1.920 -2.582 1.00 0.00 N ATOM 487 CA ILE A 35 -8.412 1.776 -3.825 1.00 0.00 C ATOM 488 C ILE A 35 -9.103 0.411 -3.847 1.00 0.00 C ATOM 489 O ILE A 35 -8.627 -0.539 -3.229 1.00 0.00 O ATOM 490 CB ILE A 35 -7.496 2.021 -5.025 1.00 0.00 C ATOM 491 CG1 ILE A 35 -6.212 1.197 -4.912 1.00 0.00 C ATOM 492 CG2 ILE A 35 -7.206 3.514 -5.198 1.00 0.00 C ATOM 493 CD1 ILE A 35 -5.790 0.649 -6.277 1.00 0.00 C ATOM 0 H ILE A 35 -7.179 1.080 -2.280 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.195 2.531 -3.892 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.014 1.687 -5.924 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.414 1.816 -4.502 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.365 0.372 -4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.553 3.660 -6.058 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.141 4.050 -5.357 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.717 3.896 -4.302 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.875 0.067 -6.168 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.580 0.011 -6.673 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.614 1.477 -6.963 1.00 0.00 H new ATOM 505 N PRO A 36 -10.244 0.356 -4.585 1.00 0.00 N ATOM 506 CA PRO A 36 -11.005 -0.876 -4.696 1.00 0.00 C ATOM 507 C PRO A 36 -10.311 -1.867 -5.632 1.00 0.00 C ATOM 508 O PRO A 36 -9.189 -1.625 -6.076 1.00 0.00 O ATOM 509 CB PRO A 36 -12.376 -0.449 -5.194 1.00 0.00 C ATOM 510 CG PRO A 36 -12.191 0.939 -5.785 1.00 0.00 C ATOM 511 CD PRO A 36 -10.838 1.462 -5.330 1.00 0.00 C ATOM 0 HA PRO A 36 -11.088 -1.405 -3.747 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.754 -1.145 -5.943 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.100 -0.433 -4.379 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.239 0.900 -6.873 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.989 1.604 -5.454 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.217 1.746 -6.180 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.946 2.348 -4.704 1.00 0.00 H new ATOM 519 N GLY A 37 -11.006 -2.961 -5.905 1.00 0.00 N ATOM 520 CA GLY A 37 -10.470 -3.989 -6.781 1.00 0.00 C ATOM 521 C GLY A 37 -10.647 -3.604 -8.251 1.00 0.00 C ATOM 522 O GLY A 37 -11.639 -2.974 -8.617 1.00 0.00 O ATOM 0 H GLY A 37 -11.936 -3.158 -5.535 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.412 -4.140 -6.566 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.973 -4.936 -6.586 1.00 0.00 H new ATOM 526 N ALA A 38 -9.671 -3.999 -9.055 1.00 0.00 N ATOM 527 CA ALA A 38 -9.706 -3.702 -10.477 1.00 0.00 C ATOM 528 C ALA A 38 -9.890 -2.197 -10.676 1.00 0.00 C ATOM 529 O ALA A 38 -10.559 -1.768 -11.614 1.00 0.00 O ATOM 530 CB ALA A 38 -10.817 -4.518 -11.141 1.00 0.00 C ATOM 0 H ALA A 38 -8.851 -4.522 -8.749 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.766 -3.984 -10.951 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -10.844 -4.296 -12.208 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.624 -5.581 -10.997 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -11.776 -4.259 -10.692 1.00 0.00 H new ATOM 536 N THR A 39 -9.284 -1.435 -9.777 1.00 0.00 N ATOM 537 CA THR A 39 -9.372 0.014 -9.841 1.00 0.00 C ATOM 538 C THR A 39 -8.023 0.646 -9.494 1.00 0.00 C ATOM 539 O THR A 39 -7.888 1.300 -8.461 1.00 0.00 O ATOM 540 CB THR A 39 -10.508 0.460 -8.918 1.00 0.00 C ATOM 541 OG1 THR A 39 -11.649 -0.240 -9.408 1.00 0.00 O ATOM 542 CG2 THR A 39 -10.868 1.935 -9.103 1.00 0.00 C ATOM 0 H THR A 39 -8.730 -1.794 -9.000 1.00 0.00 H new ATOM 0 HA THR A 39 -9.603 0.352 -10.851 1.00 0.00 H new ATOM 0 HB THR A 39 -10.223 0.283 -7.881 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.676 -1.137 -9.014 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.679 2.199 -8.425 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.997 2.552 -8.885 1.00 0.00 H new ATOM 0 HG23 THR A 39 -11.185 2.106 -10.132 1.00 0.00 H new ATOM 550 N CYS A 40 -7.060 0.430 -10.377 1.00 0.00 N ATOM 551 CA CYS A 40 -5.726 0.971 -10.177 1.00 0.00 C ATOM 552 C CYS A 40 -5.497 2.077 -11.208 1.00 0.00 C ATOM 553 O CYS A 40 -5.745 1.884 -12.397 1.00 0.00 O ATOM 554 CB CYS A 40 -4.655 -0.119 -10.261 1.00 0.00 C ATOM 555 SG CYS A 40 -4.257 -0.928 -8.669 1.00 0.00 S ATOM 0 H CYS A 40 -7.176 -0.112 -11.233 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.647 1.389 -9.174 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.986 -0.881 -10.967 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.743 0.318 -10.668 1.00 0.00 H new ATOM 560 N PRO A 41 -5.012 3.243 -10.703 1.00 0.00 N ATOM 561 CA PRO A 41 -4.747 4.380 -11.567 1.00 0.00 C ATOM 562 C PRO A 41 -3.470 4.163 -12.382 1.00 0.00 C ATOM 563 O PRO A 41 -2.621 3.355 -12.009 1.00 0.00 O ATOM 564 CB PRO A 41 -4.657 5.574 -10.630 1.00 0.00 C ATOM 565 CG PRO A 41 -4.413 4.999 -9.244 1.00 0.00 C ATOM 566 CD PRO A 41 -4.706 3.508 -9.300 1.00 0.00 C ATOM 0 HA PRO A 41 -5.528 4.533 -12.312 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.847 6.241 -10.924 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.576 6.159 -10.654 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.383 5.174 -8.934 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.054 5.487 -8.510 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.850 2.923 -8.964 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.544 3.245 -8.655 1.00 0.00 H new ATOM 574 N GLY A 42 -3.374 4.900 -13.479 1.00 0.00 N ATOM 575 CA GLY A 42 -2.216 4.798 -14.350 1.00 0.00 C ATOM 576 C GLY A 42 -1.027 5.571 -13.774 1.00 0.00 C ATOM 577 O GLY A 42 0.116 5.341 -14.165 1.00 0.00 O ATOM 0 H GLY A 42 -4.080 5.570 -13.784 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.945 3.750 -14.479 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.464 5.187 -15.337 1.00 0.00 H new ATOM 581 N ASP A 43 -1.339 6.473 -12.854 1.00 0.00 N ATOM 582 CA ASP A 43 -0.311 7.281 -12.221 1.00 0.00 C ATOM 583 C ASP A 43 0.738 6.363 -11.590 1.00 0.00 C ATOM 584 O ASP A 43 1.919 6.703 -11.544 1.00 0.00 O ATOM 585 CB ASP A 43 -0.902 8.155 -11.113 1.00 0.00 C ATOM 586 CG ASP A 43 -1.607 7.388 -9.992 1.00 0.00 C ATOM 587 OD1 ASP A 43 -1.727 6.155 -10.039 1.00 0.00 O ATOM 588 OD2 ASP A 43 -2.048 8.120 -9.025 1.00 0.00 O ATOM 0 H ASP A 43 -2.288 6.662 -12.532 1.00 0.00 H new ATOM 0 HA ASP A 43 0.134 7.919 -12.985 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.102 8.753 -10.677 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.612 8.851 -11.560 1.00 0.00 H new ATOM 594 N TYR A 44 0.268 5.217 -11.120 1.00 0.00 N ATOM 595 CA TYR A 44 1.150 4.247 -10.494 1.00 0.00 C ATOM 596 C TYR A 44 1.313 3.005 -11.373 1.00 0.00 C ATOM 597 O TYR A 44 2.433 2.586 -11.660 1.00 0.00 O ATOM 598 CB TYR A 44 0.471 3.843 -9.183 1.00 0.00 C ATOM 599 CG TYR A 44 0.167 5.019 -8.252 1.00 0.00 C ATOM 600 CD1 TYR A 44 0.930 6.167 -8.319 1.00 0.00 C ATOM 601 CD2 TYR A 44 -0.870 4.931 -7.346 1.00 0.00 C ATOM 602 CE1 TYR A 44 0.643 7.273 -7.443 1.00 0.00 C ATOM 603 CE2 TYR A 44 -1.156 6.037 -6.470 1.00 0.00 C ATOM 604 CZ TYR A 44 -0.386 7.154 -6.561 1.00 0.00 C ATOM 605 OH TYR A 44 -0.656 8.199 -5.734 1.00 0.00 O ATOM 0 H TYR A 44 -0.712 4.938 -11.160 1.00 0.00 H new ATOM 0 HA TYR A 44 2.140 4.675 -10.338 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.460 3.324 -9.413 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.110 3.133 -8.658 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.742 6.236 -9.028 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.467 4.033 -7.294 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.232 8.177 -7.485 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.964 5.981 -5.756 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.417 7.973 -5.159 1.00 0.00 H new ATOM 615 N ALA A 45 0.178 2.452 -11.776 1.00 0.00 N ATOM 616 CA ALA A 45 0.181 1.268 -12.617 1.00 0.00 C ATOM 617 C ALA A 45 1.073 0.199 -11.983 1.00 0.00 C ATOM 618 O ALA A 45 1.892 -0.416 -12.664 1.00 0.00 O ATOM 619 CB ALA A 45 0.635 1.644 -14.029 1.00 0.00 C ATOM 0 H ALA A 45 -0.749 2.802 -11.535 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.824 0.853 -12.698 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.637 0.755 -14.659 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.049 2.383 -14.446 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.641 2.062 -13.989 1.00 0.00 H new ATOM 625 N ASN A 46 0.884 0.010 -10.685 1.00 0.00 N ATOM 626 CA ASN A 46 1.662 -0.974 -9.951 1.00 0.00 C ATOM 627 C ASN A 46 0.721 -1.831 -9.102 1.00 0.00 C ATOM 628 O ASN A 46 0.938 -1.996 -7.903 1.00 0.00 O ATOM 629 CB ASN A 46 2.661 -0.296 -9.012 1.00 0.00 C ATOM 630 CG ASN A 46 3.692 0.514 -9.800 1.00 0.00 C ATOM 631 OD1 ASN A 46 4.226 0.077 -10.806 1.00 0.00 O ATOM 632 ND2 ASN A 46 3.941 1.716 -9.288 1.00 0.00 N ATOM 0 H ASN A 46 0.204 0.521 -10.123 1.00 0.00 H new ATOM 0 HA ASN A 46 2.204 -1.584 -10.674 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.130 0.359 -8.321 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.169 -1.050 -8.410 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.614 2.334 -9.741 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.458 2.020 -8.442 1.00 0.00 H new TER 639 ASN A 46