USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 2 THR OG1 : rot 21:sc= 0.803 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0161 USER MOD Single : A 12 ASN : amide:sc= -9.45! C(o=-9.4!,f=-18!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -176:sc= -1.92! USER MOD Single : A 28 THR OG1 : rot 103:sc= 1.24 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -60:sc= -1.19! USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.25 K(o=-1.3,f=0.36) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -4.961 -4.079 1.841 1.00 0.00 N ATOM 17 CA THR A 2 -4.022 -3.531 0.820 1.00 0.00 C ATOM 18 C THR A 2 -2.900 -4.536 0.547 1.00 0.00 C ATOM 19 O THR A 2 -2.575 -5.359 1.378 1.00 0.00 O ATOM 20 CB THR A 2 -3.459 -2.253 1.444 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.485 -1.590 2.170 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.937 -1.332 0.341 1.00 0.00 C ATOM 0 HA THR A 2 -4.513 -3.335 -0.133 1.00 0.00 H new ATOM 0 HB THR A 2 -2.642 -2.508 2.119 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.195 -2.229 2.391 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.536 -0.422 0.787 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.150 -1.841 -0.216 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.752 -1.076 -0.336 1.00 0.00 H new ATOM 30 N CYS A 3 -2.306 -4.476 -0.613 1.00 0.00 N ATOM 31 CA CYS A 3 -1.206 -5.431 -0.935 1.00 0.00 C ATOM 32 C CYS A 3 -0.229 -4.799 -1.930 1.00 0.00 C ATOM 33 O CYS A 3 -0.623 -4.267 -2.949 1.00 0.00 O ATOM 34 CB CYS A 3 -1.903 -6.639 -1.563 1.00 0.00 C ATOM 35 SG CYS A 3 -2.657 -7.645 -0.261 1.00 0.00 S ATOM 0 H CYS A 3 -2.533 -3.809 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.627 -5.706 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.665 -6.307 -2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.185 -7.234 -2.127 1.00 0.00 H new ATOM 40 N CYS A 4 1.043 -4.855 -1.642 1.00 0.00 N ATOM 41 CA CYS A 4 2.044 -4.260 -2.573 1.00 0.00 C ATOM 42 C CYS A 4 3.170 -5.260 -2.844 1.00 0.00 C ATOM 43 O CYS A 4 3.503 -6.069 -2.000 1.00 0.00 O ATOM 44 CB CYS A 4 2.578 -3.026 -1.847 1.00 0.00 C ATOM 45 SG CYS A 4 2.760 -1.665 -3.028 1.00 0.00 S ATOM 0 H CYS A 4 1.432 -5.286 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 4 1.610 -4.003 -3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.897 -2.738 -1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.539 -3.251 -1.383 1.00 0.00 H new ATOM 50 N PRO A 5 3.714 -5.171 -4.028 1.00 0.00 N ATOM 51 CA PRO A 5 4.811 -6.075 -4.440 1.00 0.00 C ATOM 52 C PRO A 5 6.163 -5.547 -3.958 1.00 0.00 C ATOM 53 O PRO A 5 6.612 -5.845 -2.870 1.00 0.00 O ATOM 54 CB PRO A 5 4.746 -6.032 -5.961 1.00 0.00 C ATOM 55 CG PRO A 5 4.107 -4.719 -6.303 1.00 0.00 C ATOM 56 CD PRO A 5 3.355 -4.227 -5.088 1.00 0.00 C ATOM 0 HA PRO A 5 4.709 -7.079 -4.027 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.742 -6.108 -6.398 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.162 -6.865 -6.352 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.865 -3.994 -6.600 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.429 -4.835 -7.148 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.644 -3.209 -4.828 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.279 -4.218 -5.264 1.00 0.00 H new ATOM 64 N SER A 6 6.815 -4.773 -4.778 1.00 0.00 N ATOM 65 CA SER A 6 8.150 -4.219 -4.403 1.00 0.00 C ATOM 66 C SER A 6 8.182 -3.817 -2.924 1.00 0.00 C ATOM 67 O SER A 6 7.342 -3.076 -2.448 1.00 0.00 O ATOM 68 CB SER A 6 8.326 -2.989 -5.293 1.00 0.00 C ATOM 69 OG SER A 6 9.710 -2.681 -5.398 1.00 0.00 O ATOM 0 H SER A 6 6.479 -4.497 -5.701 1.00 0.00 H new ATOM 0 HA SER A 6 8.946 -4.950 -4.541 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.907 -3.178 -6.282 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.784 -2.142 -4.874 1.00 0.00 H new ATOM 0 HG SER A 6 9.827 -1.894 -5.969 1.00 0.00 H new ATOM 75 N ILE A 7 9.156 -4.294 -2.196 1.00 0.00 N ATOM 76 CA ILE A 7 9.252 -3.933 -0.755 1.00 0.00 C ATOM 77 C ILE A 7 9.143 -2.414 -0.597 1.00 0.00 C ATOM 78 O ILE A 7 8.311 -1.913 0.133 1.00 0.00 O ATOM 79 CB ILE A 7 10.631 -4.421 -0.312 1.00 0.00 C ATOM 80 CG1 ILE A 7 10.669 -5.951 -0.342 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.913 -3.934 1.110 1.00 0.00 C ATOM 82 CD1 ILE A 7 12.020 -6.417 -0.887 1.00 0.00 C ATOM 0 H ILE A 7 9.888 -4.917 -2.538 1.00 0.00 H new ATOM 0 HA ILE A 7 8.457 -4.380 -0.158 1.00 0.00 H new ATOM 0 HB ILE A 7 11.388 -4.026 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.512 -6.349 0.661 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.861 -6.333 -0.966 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.896 -4.282 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.889 -2.844 1.133 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.154 -4.328 1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.047 -7.506 -0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.158 -6.031 -1.897 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.819 -6.047 -0.245 1.00 0.00 H new ATOM 94 N VAL A 8 9.974 -1.678 -1.285 1.00 0.00 N ATOM 95 CA VAL A 8 9.912 -0.192 -1.181 1.00 0.00 C ATOM 96 C VAL A 8 8.458 0.271 -1.275 1.00 0.00 C ATOM 97 O VAL A 8 7.988 1.048 -0.468 1.00 0.00 O ATOM 98 CB VAL A 8 10.718 0.326 -2.371 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.770 1.854 -2.326 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.141 -0.234 -2.306 1.00 0.00 C ATOM 0 H VAL A 8 10.691 -2.041 -1.913 1.00 0.00 H new ATOM 0 HA VAL A 8 10.309 0.177 -0.235 1.00 0.00 H new ATOM 0 HB VAL A 8 10.243 0.006 -3.298 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.345 2.224 -3.175 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.757 2.254 -2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.245 2.175 -1.399 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.716 0.135 -3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.616 0.086 -1.379 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.105 -1.323 -2.338 1.00 0.00 H new ATOM 110 N ALA A 9 7.738 -0.208 -2.253 1.00 0.00 N ATOM 111 CA ALA A 9 6.311 0.200 -2.394 1.00 0.00 C ATOM 112 C ALA A 9 5.620 0.132 -1.032 1.00 0.00 C ATOM 113 O ALA A 9 4.820 0.979 -0.687 1.00 0.00 O ATOM 114 CB ALA A 9 5.699 -0.817 -3.359 1.00 0.00 C ATOM 0 H ALA A 9 8.075 -0.863 -2.959 1.00 0.00 H new ATOM 0 HA ALA A 9 6.202 1.220 -2.762 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.646 -0.583 -3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.224 -0.775 -4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.790 -1.818 -2.938 1.00 0.00 H new ATOM 120 N ARG A 10 5.924 -0.870 -0.253 1.00 0.00 N ATOM 121 CA ARG A 10 5.286 -0.990 1.090 1.00 0.00 C ATOM 122 C ARG A 10 5.763 0.141 2.006 1.00 0.00 C ATOM 123 O ARG A 10 4.981 0.756 2.705 1.00 0.00 O ATOM 124 CB ARG A 10 5.742 -2.347 1.629 1.00 0.00 C ATOM 125 CG ARG A 10 4.673 -2.908 2.569 1.00 0.00 C ATOM 126 CD ARG A 10 5.329 -3.834 3.596 1.00 0.00 C ATOM 127 NE ARG A 10 4.853 -5.199 3.239 1.00 0.00 N ATOM 128 CZ ARG A 10 4.037 -5.835 4.035 1.00 0.00 C ATOM 129 NH1 ARG A 10 4.495 -6.415 5.111 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.765 -5.892 3.755 1.00 0.00 N ATOM 0 H ARG A 10 6.586 -1.610 -0.487 1.00 0.00 H new ATOM 0 HA ARG A 10 4.200 -0.919 1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.915 -3.038 0.804 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.688 -2.240 2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.156 -2.093 3.076 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.923 -3.455 1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.416 -3.770 3.549 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.038 -3.567 4.612 1.00 0.00 H new ATOM 0 HE ARG A 10 5.165 -5.637 2.372 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.490 -6.371 5.330 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.858 -6.912 5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.407 -5.440 2.914 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.128 -6.389 4.377 1.00 0.00 H new ATOM 144 N SER A 11 7.037 0.422 2.008 1.00 0.00 N ATOM 145 CA SER A 11 7.557 1.515 2.881 1.00 0.00 C ATOM 146 C SER A 11 6.845 2.831 2.560 1.00 0.00 C ATOM 147 O SER A 11 5.969 3.265 3.282 1.00 0.00 O ATOM 148 CB SER A 11 9.046 1.617 2.549 1.00 0.00 C ATOM 149 OG SER A 11 9.553 2.849 3.045 1.00 0.00 O ATOM 0 H SER A 11 7.740 -0.056 1.445 1.00 0.00 H new ATOM 0 HA SER A 11 7.390 1.312 3.939 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.588 0.782 2.993 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.195 1.556 1.471 1.00 0.00 H new ATOM 0 HG SER A 11 10.508 2.918 2.836 1.00 0.00 H new ATOM 155 N ASN A 12 7.212 3.471 1.483 1.00 0.00 N ATOM 156 CA ASN A 12 6.551 4.757 1.121 1.00 0.00 C ATOM 157 C ASN A 12 5.036 4.634 1.291 1.00 0.00 C ATOM 158 O ASN A 12 4.367 5.568 1.687 1.00 0.00 O ATOM 159 CB ASN A 12 6.909 4.987 -0.348 1.00 0.00 C ATOM 160 CG ASN A 12 6.720 3.686 -1.130 1.00 0.00 C ATOM 161 OD1 ASN A 12 5.645 3.119 -1.139 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.727 3.185 -1.791 1.00 0.00 N ATOM 0 H ASN A 12 7.939 3.160 0.839 1.00 0.00 H new ATOM 0 HA ASN A 12 6.877 5.583 1.753 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.279 5.771 -0.768 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.941 5.328 -0.433 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.612 2.318 -2.315 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.629 3.661 -1.784 1.00 0.00 H new ATOM 169 N PHE A 13 4.489 3.487 0.997 1.00 0.00 N ATOM 170 CA PHE A 13 3.017 3.301 1.144 1.00 0.00 C ATOM 171 C PHE A 13 2.617 3.412 2.619 1.00 0.00 C ATOM 172 O PHE A 13 1.785 4.219 2.988 1.00 0.00 O ATOM 173 CB PHE A 13 2.743 1.893 0.610 1.00 0.00 C ATOM 174 CG PHE A 13 1.386 1.424 1.082 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.231 2.098 0.670 1.00 0.00 C ATOM 176 CD2 PHE A 13 1.285 0.318 1.934 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.026 1.665 1.109 1.00 0.00 C ATOM 178 CE2 PHE A 13 0.028 -0.116 2.373 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.127 0.558 1.960 1.00 0.00 C ATOM 0 H PHE A 13 4.998 2.669 0.661 1.00 0.00 H new ATOM 0 HA PHE A 13 2.445 4.057 0.605 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.780 1.893 -0.479 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.516 1.206 0.955 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.309 2.952 0.014 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.177 -0.201 2.253 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.918 2.185 0.791 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.050 -0.970 3.030 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.097 0.224 2.298 1.00 0.00 H new ATOM 189 N ASN A 14 3.207 2.614 3.466 1.00 0.00 N ATOM 190 CA ASN A 14 2.862 2.685 4.914 1.00 0.00 C ATOM 191 C ASN A 14 3.234 4.063 5.453 1.00 0.00 C ATOM 192 O ASN A 14 2.483 4.688 6.175 1.00 0.00 O ATOM 193 CB ASN A 14 3.706 1.596 5.581 1.00 0.00 C ATOM 194 CG ASN A 14 2.785 0.511 6.144 1.00 0.00 C ATOM 195 OD1 ASN A 14 2.085 0.736 7.111 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.757 -0.664 5.577 1.00 0.00 N ATOM 0 H ASN A 14 3.911 1.918 3.219 1.00 0.00 H new ATOM 0 HA ASN A 14 1.799 2.536 5.103 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.397 1.162 4.858 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.309 2.027 6.380 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.147 -1.394 5.946 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.345 -0.853 4.765 1.00 0.00 H new ATOM 203 N VAL A 15 4.387 4.546 5.088 1.00 0.00 N ATOM 204 CA VAL A 15 4.818 5.890 5.553 1.00 0.00 C ATOM 205 C VAL A 15 3.830 6.944 5.038 1.00 0.00 C ATOM 206 O VAL A 15 3.399 7.818 5.763 1.00 0.00 O ATOM 207 CB VAL A 15 6.225 6.057 4.947 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.280 7.240 3.972 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.234 6.284 6.075 1.00 0.00 C ATOM 0 H VAL A 15 5.053 4.064 4.484 1.00 0.00 H new ATOM 0 HA VAL A 15 4.840 6.003 6.637 1.00 0.00 H new ATOM 0 HB VAL A 15 6.469 5.150 4.394 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.287 7.328 3.564 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.572 7.075 3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.020 8.158 4.499 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.232 6.403 5.652 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.965 7.184 6.628 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.225 5.427 6.749 1.00 0.00 H new ATOM 219 N CYS A 16 3.473 6.857 3.787 1.00 0.00 N ATOM 220 CA CYS A 16 2.513 7.844 3.212 1.00 0.00 C ATOM 221 C CYS A 16 1.270 7.954 4.098 1.00 0.00 C ATOM 222 O CYS A 16 0.636 8.987 4.167 1.00 0.00 O ATOM 223 CB CYS A 16 2.139 7.285 1.839 1.00 0.00 C ATOM 224 SG CYS A 16 0.829 8.304 1.118 1.00 0.00 S ATOM 0 H CYS A 16 3.804 6.145 3.136 1.00 0.00 H new ATOM 0 HA CYS A 16 2.945 8.842 3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.012 7.278 1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.803 6.252 1.933 1.00 0.00 H new ATOM 229 N ARG A 17 0.912 6.894 4.772 1.00 0.00 N ATOM 230 CA ARG A 17 -0.293 6.946 5.650 1.00 0.00 C ATOM 231 C ARG A 17 0.077 7.500 7.029 1.00 0.00 C ATOM 232 O ARG A 17 -0.771 7.695 7.877 1.00 0.00 O ATOM 233 CB ARG A 17 -0.768 5.497 5.767 1.00 0.00 C ATOM 234 CG ARG A 17 -2.284 5.472 5.980 1.00 0.00 C ATOM 235 CD ARG A 17 -2.900 4.361 5.130 1.00 0.00 C ATOM 236 NE ARG A 17 -2.593 3.101 5.862 1.00 0.00 N ATOM 237 CZ ARG A 17 -2.769 1.948 5.278 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.872 1.710 4.622 1.00 0.00 N ATOM 239 NH2 ARG A 17 -1.843 1.031 5.351 1.00 0.00 N ATOM 0 H ARG A 17 1.399 5.998 4.753 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.067 7.596 5.243 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.508 4.944 4.865 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.265 5.004 6.599 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.511 5.307 7.033 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.716 6.435 5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.975 4.500 5.017 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.473 4.349 4.127 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.245 3.140 6.820 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.597 2.426 4.566 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.009 0.808 4.165 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.982 1.216 5.865 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.981 0.129 4.894 1.00 0.00 H new ATOM 253 N LEU A 18 1.337 7.754 7.262 1.00 0.00 N ATOM 254 CA LEU A 18 1.754 8.294 8.587 1.00 0.00 C ATOM 255 C LEU A 18 1.266 9.741 8.760 1.00 0.00 C ATOM 256 O LEU A 18 0.724 10.083 9.792 1.00 0.00 O ATOM 257 CB LEU A 18 3.284 8.222 8.592 1.00 0.00 C ATOM 258 CG LEU A 18 3.829 8.981 9.804 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.020 8.220 10.390 1.00 0.00 C ATOM 260 CD2 LEU A 18 4.283 10.376 9.371 1.00 0.00 C ATOM 0 H LEU A 18 2.094 7.611 6.593 1.00 0.00 H new ATOM 0 HA LEU A 18 1.325 7.726 9.413 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.609 7.182 8.625 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.681 8.651 7.672 1.00 0.00 H new ATOM 0 HG LEU A 18 3.046 9.070 10.557 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.408 8.761 11.253 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.700 7.225 10.699 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.802 8.131 9.636 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.671 10.917 10.234 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.065 10.286 8.617 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.437 10.921 8.953 1.00 0.00 H new ATOM 272 N PRO A 19 1.462 10.551 7.747 1.00 0.00 N ATOM 273 CA PRO A 19 1.019 11.963 7.820 1.00 0.00 C ATOM 274 C PRO A 19 -0.506 12.042 7.681 1.00 0.00 C ATOM 275 O PRO A 19 -1.213 11.099 7.971 1.00 0.00 O ATOM 276 CB PRO A 19 1.717 12.623 6.632 1.00 0.00 C ATOM 277 CG PRO A 19 1.968 11.514 5.664 1.00 0.00 C ATOM 278 CD PRO A 19 2.103 10.244 6.461 1.00 0.00 C ATOM 0 HA PRO A 19 1.265 12.447 8.765 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.093 13.399 6.189 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.649 13.099 6.937 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.148 11.434 4.950 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.874 11.704 5.088 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.613 9.408 5.962 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.149 9.967 6.594 1.00 0.00 H new ATOM 286 N GLY A 20 -1.016 13.159 7.243 1.00 0.00 N ATOM 287 CA GLY A 20 -2.493 13.296 7.091 1.00 0.00 C ATOM 288 C GLY A 20 -2.916 12.843 5.693 1.00 0.00 C ATOM 289 O GLY A 20 -3.915 13.288 5.163 1.00 0.00 O ATOM 0 H GLY A 20 -0.475 13.984 6.983 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.002 12.698 7.846 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.789 14.332 7.252 1.00 0.00 H new ATOM 293 N THR A 21 -2.170 11.955 5.091 1.00 0.00 N ATOM 294 CA THR A 21 -2.541 11.475 3.728 1.00 0.00 C ATOM 295 C THR A 21 -3.382 10.200 3.832 1.00 0.00 C ATOM 296 O THR A 21 -3.087 9.324 4.621 1.00 0.00 O ATOM 297 CB THR A 21 -1.210 11.186 3.030 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.221 12.086 3.510 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.376 11.364 1.520 1.00 0.00 C ATOM 0 H THR A 21 -1.323 11.543 5.482 1.00 0.00 H new ATOM 0 HA THR A 21 -3.135 12.206 3.179 1.00 0.00 H new ATOM 0 HB THR A 21 -0.902 10.162 3.241 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.616 11.944 3.020 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.428 11.158 1.023 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.135 10.673 1.154 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.683 12.388 1.306 1.00 0.00 H new ATOM 307 N PRO A 22 -4.410 10.144 3.031 1.00 0.00 N ATOM 308 CA PRO A 22 -5.315 8.969 3.032 1.00 0.00 C ATOM 309 C PRO A 22 -4.658 7.780 2.323 1.00 0.00 C ATOM 310 O PRO A 22 -3.660 7.920 1.644 1.00 0.00 O ATOM 311 CB PRO A 22 -6.534 9.457 2.256 1.00 0.00 C ATOM 312 CG PRO A 22 -6.025 10.558 1.377 1.00 0.00 C ATOM 313 CD PRO A 22 -4.822 11.161 2.059 1.00 0.00 C ATOM 0 HA PRO A 22 -5.562 8.622 4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.973 8.653 1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.311 9.818 2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.755 10.171 0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.796 11.312 1.221 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.026 11.375 1.346 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.072 12.102 2.549 1.00 0.00 H new ATOM 321 N GLU A 23 -5.217 6.610 2.475 1.00 0.00 N ATOM 322 CA GLU A 23 -4.632 5.409 1.811 1.00 0.00 C ATOM 323 C GLU A 23 -4.736 5.542 0.290 1.00 0.00 C ATOM 324 O GLU A 23 -3.770 5.364 -0.425 1.00 0.00 O ATOM 325 CB GLU A 23 -5.479 4.235 2.305 1.00 0.00 C ATOM 326 CG GLU A 23 -4.943 2.931 1.711 1.00 0.00 C ATOM 327 CD GLU A 23 -6.115 2.036 1.304 1.00 0.00 C ATOM 328 OE1 GLU A 23 -7.173 2.573 1.017 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.936 0.829 1.289 1.00 0.00 O ATOM 0 H GLU A 23 -6.054 6.433 3.031 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.576 5.279 2.046 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.454 4.188 3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.520 4.377 2.016 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.316 3.144 0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.316 2.418 2.440 1.00 0.00 H new ATOM 336 N ALA A 24 -5.900 5.853 -0.211 1.00 0.00 N ATOM 337 CA ALA A 24 -6.065 5.996 -1.686 1.00 0.00 C ATOM 338 C ALA A 24 -4.892 6.778 -2.280 1.00 0.00 C ATOM 339 O ALA A 24 -4.263 6.349 -3.226 1.00 0.00 O ATOM 340 CB ALA A 24 -7.371 6.774 -1.863 1.00 0.00 C ATOM 0 H ALA A 24 -6.745 6.014 0.337 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.090 5.031 -2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.565 6.922 -2.925 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.192 6.212 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.287 7.743 -1.371 1.00 0.00 H new ATOM 346 N LEU A 25 -4.595 7.924 -1.734 1.00 0.00 N ATOM 347 CA LEU A 25 -3.463 8.734 -2.270 1.00 0.00 C ATOM 348 C LEU A 25 -2.166 7.921 -2.241 1.00 0.00 C ATOM 349 O LEU A 25 -1.347 8.011 -3.134 1.00 0.00 O ATOM 350 CB LEU A 25 -3.361 9.940 -1.337 1.00 0.00 C ATOM 351 CG LEU A 25 -3.054 11.194 -2.155 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.133 12.427 -1.253 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.645 11.083 -2.744 1.00 0.00 C ATOM 0 H LEU A 25 -5.086 8.336 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.625 9.032 -3.306 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.295 10.070 -0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.578 9.775 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.781 11.289 -2.961 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.914 13.320 -1.838 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.135 12.506 -0.832 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.406 12.334 -0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.423 11.976 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.919 10.988 -1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.588 10.205 -3.388 1.00 0.00 H new ATOM 365 N CYS A 26 -1.972 7.131 -1.221 1.00 0.00 N ATOM 366 CA CYS A 26 -0.726 6.317 -1.136 1.00 0.00 C ATOM 367 C CYS A 26 -0.789 5.136 -2.108 1.00 0.00 C ATOM 368 O CYS A 26 0.001 5.033 -3.025 1.00 0.00 O ATOM 369 CB CYS A 26 -0.675 5.821 0.309 1.00 0.00 C ATOM 370 SG CYS A 26 -0.851 7.230 1.428 1.00 0.00 S ATOM 0 H CYS A 26 -2.622 7.014 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 26 0.160 6.894 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.472 5.099 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.268 5.308 0.497 1.00 0.00 H new ATOM 375 N ALA A 27 -1.721 4.242 -1.913 1.00 0.00 N ATOM 376 CA ALA A 27 -1.831 3.068 -2.826 1.00 0.00 C ATOM 377 C ALA A 27 -1.630 3.501 -4.280 1.00 0.00 C ATOM 378 O ALA A 27 -1.203 2.728 -5.116 1.00 0.00 O ATOM 379 CB ALA A 27 -3.249 2.536 -2.617 1.00 0.00 C ATOM 0 H ALA A 27 -2.410 4.274 -1.162 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.075 2.312 -2.615 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.410 1.668 -3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.379 2.248 -1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.970 3.313 -2.872 1.00 0.00 H new ATOM 385 N THR A 28 -1.933 4.732 -4.591 1.00 0.00 N ATOM 386 CA THR A 28 -1.758 5.213 -5.992 1.00 0.00 C ATOM 387 C THR A 28 -0.355 5.795 -6.186 1.00 0.00 C ATOM 388 O THR A 28 0.338 5.464 -7.128 1.00 0.00 O ATOM 389 CB THR A 28 -2.818 6.302 -6.176 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.079 5.812 -5.741 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.901 6.691 -7.652 1.00 0.00 C ATOM 0 H THR A 28 -2.294 5.426 -3.936 1.00 0.00 H new ATOM 0 HA THR A 28 -1.870 4.407 -6.718 1.00 0.00 H new ATOM 0 HB THR A 28 -2.546 7.178 -5.587 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.288 6.184 -4.859 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.656 7.466 -7.782 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.933 7.067 -7.984 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.173 5.817 -8.244 1.00 0.00 H new ATOM 399 N TYR A 29 0.070 6.659 -5.305 1.00 0.00 N ATOM 400 CA TYR A 29 1.429 7.258 -5.445 1.00 0.00 C ATOM 401 C TYR A 29 2.504 6.195 -5.207 1.00 0.00 C ATOM 402 O TYR A 29 3.603 6.287 -5.718 1.00 0.00 O ATOM 403 CB TYR A 29 1.499 8.342 -4.369 1.00 0.00 C ATOM 404 CG TYR A 29 2.627 9.294 -4.688 1.00 0.00 C ATOM 405 CD1 TYR A 29 2.561 10.101 -5.831 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.739 9.371 -3.842 1.00 0.00 C ATOM 407 CE1 TYR A 29 3.607 10.983 -6.127 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.786 10.252 -4.138 1.00 0.00 C ATOM 409 CZ TYR A 29 4.719 11.059 -5.281 1.00 0.00 C ATOM 410 OH TYR A 29 5.750 11.928 -5.572 1.00 0.00 O ATOM 0 H TYR A 29 -0.463 6.976 -4.495 1.00 0.00 H new ATOM 0 HA TYR A 29 1.599 7.663 -6.442 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.554 8.883 -4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.657 7.889 -3.390 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.703 10.043 -6.484 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.790 8.750 -2.960 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.556 11.605 -7.008 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.645 10.309 -3.486 1.00 0.00 H new ATOM 0 HH TYR A 29 6.443 11.856 -4.883 1.00 0.00 H new ATOM 420 N THR A 30 2.199 5.187 -4.438 1.00 0.00 N ATOM 421 CA THR A 30 3.208 4.123 -4.171 1.00 0.00 C ATOM 422 C THR A 30 3.148 3.050 -5.262 1.00 0.00 C ATOM 423 O THR A 30 4.156 2.654 -5.813 1.00 0.00 O ATOM 424 CB THR A 30 2.813 3.533 -2.817 1.00 0.00 C ATOM 425 OG1 THR A 30 1.432 3.199 -2.834 1.00 0.00 O ATOM 426 CG2 THR A 30 3.079 4.559 -1.715 1.00 0.00 C ATOM 0 H THR A 30 1.296 5.054 -3.983 1.00 0.00 H new ATOM 0 HA THR A 30 4.226 4.512 -4.165 1.00 0.00 H new ATOM 0 HB THR A 30 3.402 2.636 -2.624 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.903 4.005 -3.011 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.797 4.138 -0.750 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.139 4.815 -1.704 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.491 5.457 -1.904 1.00 0.00 H new ATOM 434 N GLY A 31 1.975 2.576 -5.575 1.00 0.00 N ATOM 435 CA GLY A 31 1.852 1.530 -6.629 1.00 0.00 C ATOM 436 C GLY A 31 1.196 0.282 -6.038 1.00 0.00 C ATOM 437 O GLY A 31 1.215 -0.780 -6.628 1.00 0.00 O ATOM 0 H GLY A 31 1.096 2.867 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.257 1.906 -7.461 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.836 1.282 -7.027 1.00 0.00 H new ATOM 441 N CYS A 32 0.610 0.400 -4.875 1.00 0.00 N ATOM 442 CA CYS A 32 -0.050 -0.783 -4.252 1.00 0.00 C ATOM 443 C CYS A 32 -1.491 -0.902 -4.754 1.00 0.00 C ATOM 444 O CYS A 32 -1.877 -0.259 -5.710 1.00 0.00 O ATOM 445 CB CYS A 32 -0.024 -0.508 -2.748 1.00 0.00 C ATOM 446 SG CYS A 32 1.675 -0.161 -2.227 1.00 0.00 S ATOM 0 H CYS A 32 0.560 1.262 -4.332 1.00 0.00 H new ATOM 0 HA CYS A 32 0.453 -1.718 -4.500 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.668 0.339 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.414 -1.368 -2.203 1.00 0.00 H new ATOM 451 N ILE A 33 -2.291 -1.716 -4.123 1.00 0.00 N ATOM 452 CA ILE A 33 -3.704 -1.864 -4.578 1.00 0.00 C ATOM 453 C ILE A 33 -4.620 -2.187 -3.395 1.00 0.00 C ATOM 454 O ILE A 33 -4.210 -2.796 -2.426 1.00 0.00 O ATOM 455 CB ILE A 33 -3.682 -3.027 -5.570 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.966 -4.224 -4.939 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.940 -2.600 -6.837 1.00 0.00 C ATOM 458 CD1 ILE A 33 -2.889 -5.365 -5.954 1.00 0.00 C ATOM 0 H ILE A 33 -2.030 -2.283 -3.316 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.085 -0.948 -5.029 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.704 -3.308 -5.823 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.963 -3.936 -4.623 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.500 -4.552 -4.047 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.923 -3.428 -7.545 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.449 -1.748 -7.287 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.918 -2.319 -6.583 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.379 -6.217 -5.505 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.897 -5.659 -6.249 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.336 -5.033 -6.833 1.00 0.00 H new ATOM 470 N ILE A 34 -5.858 -1.784 -3.469 1.00 0.00 N ATOM 471 CA ILE A 34 -6.806 -2.068 -2.355 1.00 0.00 C ATOM 472 C ILE A 34 -7.690 -3.264 -2.713 1.00 0.00 C ATOM 473 O ILE A 34 -8.152 -3.394 -3.829 1.00 0.00 O ATOM 474 CB ILE A 34 -7.647 -0.798 -2.219 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.721 0.410 -2.065 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.549 -0.911 -0.989 1.00 0.00 C ATOM 477 CD1 ILE A 34 -7.260 1.576 -2.896 1.00 0.00 C ATOM 0 H ILE A 34 -6.255 -1.269 -4.255 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.294 -2.317 -1.425 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.264 -0.673 -3.109 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.653 0.698 -1.016 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.713 0.153 -2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.148 -0.005 -0.893 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.208 -1.772 -1.099 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.935 -1.036 -0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.600 2.437 -2.786 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.305 1.285 -3.945 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.259 1.839 -2.549 1.00 0.00 H new ATOM 489 N ILE A 35 -7.929 -4.141 -1.777 1.00 0.00 N ATOM 490 CA ILE A 35 -8.783 -5.329 -2.070 1.00 0.00 C ATOM 491 C ILE A 35 -9.943 -5.410 -1.074 1.00 0.00 C ATOM 492 O ILE A 35 -9.789 -5.089 0.088 1.00 0.00 O ATOM 493 CB ILE A 35 -7.855 -6.533 -1.909 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.165 -6.464 -0.545 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.798 -6.516 -3.016 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.379 -7.754 -0.304 1.00 0.00 C ATOM 0 H ILE A 35 -7.571 -4.087 -0.823 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.224 -5.283 -3.066 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.437 -7.452 -1.977 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.495 -5.605 -0.508 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.906 -6.325 0.242 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.137 -7.375 -2.901 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.289 -6.564 -3.988 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.215 -5.597 -2.948 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.888 -7.705 0.668 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.061 -8.604 -0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.628 -7.874 -1.085 1.00 0.00 H new ATOM 508 N PRO A 36 -11.071 -5.841 -1.569 1.00 0.00 N ATOM 509 CA PRO A 36 -12.276 -5.972 -0.715 1.00 0.00 C ATOM 510 C PRO A 36 -12.133 -7.173 0.223 1.00 0.00 C ATOM 511 O PRO A 36 -12.844 -7.299 1.200 1.00 0.00 O ATOM 512 CB PRO A 36 -13.404 -6.192 -1.719 1.00 0.00 C ATOM 513 CG PRO A 36 -12.740 -6.771 -2.929 1.00 0.00 C ATOM 514 CD PRO A 36 -11.328 -6.244 -2.956 1.00 0.00 C ATOM 0 HA PRO A 36 -12.448 -5.106 -0.075 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.159 -6.870 -1.321 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.909 -5.256 -1.956 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.744 -7.860 -2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.275 -6.486 -3.835 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.624 -7.007 -3.287 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.230 -5.402 -3.641 1.00 0.00 H new ATOM 553 N CYS A 40 -4.160 -11.351 1.887 1.00 0.00 N ATOM 554 CA CYS A 40 -3.324 -11.022 0.696 1.00 0.00 C ATOM 555 C CYS A 40 -2.829 -12.309 0.029 1.00 0.00 C ATOM 556 O CYS A 40 -2.386 -13.223 0.695 1.00 0.00 O ATOM 557 CB CYS A 40 -2.148 -10.216 1.249 1.00 0.00 C ATOM 558 SG CYS A 40 -1.416 -9.229 -0.079 1.00 0.00 S ATOM 0 HA CYS A 40 -3.879 -10.465 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.486 -9.566 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.401 -10.887 1.672 1.00 0.00 H new ATOM 563 N PRO A 41 -2.925 -12.335 -1.273 1.00 0.00 N ATOM 564 CA PRO A 41 -2.485 -13.521 -2.045 1.00 0.00 C ATOM 565 C PRO A 41 -0.957 -13.583 -2.118 1.00 0.00 C ATOM 566 O PRO A 41 -0.263 -12.796 -1.505 1.00 0.00 O ATOM 567 CB PRO A 41 -3.082 -13.289 -3.429 1.00 0.00 C ATOM 568 CG PRO A 41 -3.256 -11.806 -3.536 1.00 0.00 C ATOM 569 CD PRO A 41 -3.449 -11.272 -2.139 1.00 0.00 C ATOM 0 HA PRO A 41 -2.804 -14.462 -1.597 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.423 -13.666 -4.211 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.035 -13.807 -3.539 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.383 -11.350 -4.004 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.116 -11.565 -4.161 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.910 -10.336 -1.992 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.500 -11.070 -1.931 1.00 0.00 H new ATOM 577 N GLY A 42 -0.429 -14.516 -2.863 1.00 0.00 N ATOM 578 CA GLY A 42 1.053 -14.630 -2.978 1.00 0.00 C ATOM 579 C GLY A 42 1.540 -13.808 -4.174 1.00 0.00 C ATOM 580 O GLY A 42 2.649 -13.313 -4.187 1.00 0.00 O ATOM 0 H GLY A 42 -0.960 -15.204 -3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.527 -14.275 -2.063 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.339 -15.675 -3.101 1.00 0.00 H new ATOM 584 N ASP A 43 0.718 -13.657 -5.178 1.00 0.00 N ATOM 585 CA ASP A 43 1.135 -12.865 -6.371 1.00 0.00 C ATOM 586 C ASP A 43 1.466 -11.426 -5.961 1.00 0.00 C ATOM 587 O ASP A 43 2.238 -10.747 -6.607 1.00 0.00 O ATOM 588 CB ASP A 43 -0.074 -12.888 -7.307 1.00 0.00 C ATOM 589 CG ASP A 43 -0.361 -14.327 -7.740 1.00 0.00 C ATOM 590 OD1 ASP A 43 0.589 -15.053 -7.985 1.00 0.00 O ATOM 591 OD2 ASP A 43 -1.526 -14.678 -7.820 1.00 0.00 O ATOM 0 H ASP A 43 -0.223 -14.047 -5.223 1.00 0.00 H new ATOM 0 HA ASP A 43 2.026 -13.275 -6.846 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.945 -12.469 -6.803 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.118 -12.266 -8.181 1.00 0.00 H new ATOM 596 N TYR A 44 0.884 -10.959 -4.890 1.00 0.00 N ATOM 597 CA TYR A 44 1.160 -9.565 -4.435 1.00 0.00 C ATOM 598 C TYR A 44 1.152 -9.504 -2.905 1.00 0.00 C ATOM 599 O TYR A 44 0.196 -9.062 -2.300 1.00 0.00 O ATOM 600 CB TYR A 44 0.017 -8.727 -5.009 1.00 0.00 C ATOM 601 CG TYR A 44 0.533 -7.878 -6.147 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.768 -6.511 -5.951 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.775 -8.458 -7.398 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.244 -5.725 -7.007 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.252 -7.671 -8.453 1.00 0.00 C ATOM 606 CZ TYR A 44 1.487 -6.305 -8.258 1.00 0.00 C ATOM 607 OH TYR A 44 1.957 -5.530 -9.299 1.00 0.00 O ATOM 0 H TYR A 44 0.229 -11.482 -4.310 1.00 0.00 H new ATOM 0 HA TYR A 44 2.134 -9.205 -4.766 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.783 -9.378 -5.361 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.408 -8.092 -4.232 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.582 -6.064 -4.986 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.594 -9.512 -7.549 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.424 -4.671 -6.857 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.439 -8.118 -9.418 1.00 0.00 H new ATOM 0 HH TYR A 44 2.073 -6.088 -10.096 1.00 0.00 H new ATOM 617 N ALA A 45 2.204 -9.950 -2.275 1.00 0.00 N ATOM 618 CA ALA A 45 2.242 -9.919 -0.783 1.00 0.00 C ATOM 619 C ALA A 45 3.415 -9.069 -0.287 1.00 0.00 C ATOM 620 O ALA A 45 4.509 -9.559 -0.089 1.00 0.00 O ATOM 621 CB ALA A 45 2.427 -11.378 -0.365 1.00 0.00 C ATOM 0 H ALA A 45 3.036 -10.333 -2.725 1.00 0.00 H new ATOM 0 HA ALA A 45 1.338 -9.479 -0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.465 -11.443 0.722 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.591 -11.971 -0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.357 -11.761 -0.784 1.00 0.00 H new ATOM 627 N ASN A 46 3.194 -7.799 -0.077 1.00 0.00 N ATOM 628 CA ASN A 46 4.295 -6.920 0.416 1.00 0.00 C ATOM 629 C ASN A 46 3.817 -5.467 0.488 1.00 0.00 C ATOM 630 O ASN A 46 4.608 -4.590 0.185 1.00 0.00 O ATOM 631 CB ASN A 46 5.416 -7.066 -0.610 1.00 0.00 C ATOM 632 CG ASN A 46 6.676 -7.590 0.082 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.903 -8.782 0.133 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.511 -6.743 0.621 1.00 0.00 N ATOM 635 OXT ASN A 46 2.671 -5.258 0.849 1.00 0.00 O ATOM 0 H ASN A 46 2.299 -7.332 -0.225 1.00 0.00 H new ATOM 0 HA ASN A 46 4.626 -7.197 1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.112 -7.750 -1.402 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.620 -6.104 -1.081 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.354 -7.083 1.085 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.321 -5.742 0.578 1.00 0.00 H new