USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 12 ASN : amide:sc= -2.12! K(o=-3.9!,f=-5) USER MOD Set 1.2: A 30 THR OG1 : rot -43:sc= -1.78! USER MOD Single : A 2 THR OG1 : rot -73:sc= 1.15 USER MOD Single : A 6 SER OG : rot 180:sc= -0.187 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.406 X(o=0.41,f=0) USER MOD Single : A 21 THR OG1 : rot 138:sc= 0.398 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 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -7.67! C(o=-7.7!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.534 -2.041 3.451 1.00 0.00 N ATOM 2 C THR A 1 -6.275 -2.485 2.533 1.00 0.00 C ATOM 3 O THR A 1 -6.672 -2.069 1.463 1.00 0.00 O ATOM 4 CB THR A 1 -7.608 -4.233 3.763 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.321 -4.483 4.966 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.335 -5.081 3.737 1.00 0.00 C ATOM 16 N THR A 2 -5.009 -2.723 2.738 1.00 0.00 N ATOM 17 CA THR A 2 -4.020 -2.484 1.647 1.00 0.00 C ATOM 18 C THR A 2 -3.023 -3.642 1.575 1.00 0.00 C ATOM 19 O THR A 2 -3.064 -4.558 2.372 1.00 0.00 O ATOM 20 CB THR A 2 -3.309 -1.189 2.036 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.182 -0.391 2.821 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.912 -0.425 0.773 1.00 0.00 C ATOM 0 H THR A 2 -4.616 -3.072 3.612 1.00 0.00 H new ATOM 0 HA THR A 2 -4.494 -2.412 0.668 1.00 0.00 H new ATOM 0 HB THR A 2 -2.414 -1.423 2.612 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.880 -0.010 2.249 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.405 0.499 1.051 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.242 -1.040 0.171 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.805 -0.189 0.195 1.00 0.00 H new ATOM 30 N CYS A 3 -2.127 -3.609 0.627 1.00 0.00 N ATOM 31 CA CYS A 3 -1.130 -4.711 0.506 1.00 0.00 C ATOM 32 C CYS A 3 0.144 -4.211 -0.182 1.00 0.00 C ATOM 33 O CYS A 3 0.100 -3.389 -1.074 1.00 0.00 O ATOM 34 CB CYS A 3 -1.816 -5.773 -0.354 1.00 0.00 C ATOM 35 SG CYS A 3 -3.012 -6.684 0.652 1.00 0.00 S ATOM 0 H CYS A 3 -2.042 -2.868 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.831 -5.099 1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.319 -5.303 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.074 -6.458 -0.765 1.00 0.00 H new ATOM 40 N CYS A 4 1.278 -4.711 0.226 1.00 0.00 N ATOM 41 CA CYS A 4 2.559 -4.281 -0.401 1.00 0.00 C ATOM 42 C CYS A 4 3.529 -5.465 -0.456 1.00 0.00 C ATOM 43 O CYS A 4 3.580 -6.270 0.452 1.00 0.00 O ATOM 44 CB CYS A 4 3.096 -3.176 0.508 1.00 0.00 C ATOM 45 SG CYS A 4 2.307 -1.606 0.071 1.00 0.00 S ATOM 0 H CYS A 4 1.372 -5.402 0.970 1.00 0.00 H new ATOM 0 HA CYS A 4 2.429 -3.927 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.896 -3.419 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.178 -3.095 0.401 1.00 0.00 H new ATOM 50 N PRO A 5 4.256 -5.534 -1.535 1.00 0.00 N ATOM 51 CA PRO A 5 5.233 -6.637 -1.742 1.00 0.00 C ATOM 52 C PRO A 5 6.387 -6.599 -0.729 1.00 0.00 C ATOM 53 O PRO A 5 7.178 -7.520 -0.666 1.00 0.00 O ATOM 54 CB PRO A 5 5.743 -6.393 -3.162 1.00 0.00 C ATOM 55 CG PRO A 5 5.508 -4.938 -3.401 1.00 0.00 C ATOM 56 CD PRO A 5 4.243 -4.600 -2.663 1.00 0.00 C ATOM 0 HA PRO A 5 4.779 -7.618 -1.604 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.800 -6.644 -3.252 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.207 -7.006 -3.887 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.344 -4.342 -3.036 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.407 -4.728 -4.466 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.237 -3.563 -2.327 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.362 -4.737 -3.290 1.00 0.00 H new ATOM 64 N SER A 6 6.507 -5.566 0.066 1.00 0.00 N ATOM 65 CA SER A 6 7.633 -5.538 1.050 1.00 0.00 C ATOM 66 C SER A 6 7.708 -4.186 1.763 1.00 0.00 C ATOM 67 O SER A 6 6.830 -3.356 1.644 1.00 0.00 O ATOM 68 CB SER A 6 8.893 -5.761 0.215 1.00 0.00 C ATOM 69 OG SER A 6 8.767 -5.069 -1.020 1.00 0.00 O ATOM 0 H SER A 6 5.888 -4.755 0.078 1.00 0.00 H new ATOM 0 HA SER A 6 7.506 -6.293 1.826 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.770 -5.405 0.756 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.040 -6.826 0.035 1.00 0.00 H new ATOM 0 HG SER A 6 9.575 -5.209 -1.557 1.00 0.00 H new ATOM 75 N ILE A 7 8.763 -3.962 2.500 1.00 0.00 N ATOM 76 CA ILE A 7 8.914 -2.667 3.222 1.00 0.00 C ATOM 77 C ILE A 7 9.058 -1.526 2.215 1.00 0.00 C ATOM 78 O ILE A 7 8.495 -0.463 2.383 1.00 0.00 O ATOM 79 CB ILE A 7 10.192 -2.817 4.047 1.00 0.00 C ATOM 80 CG1 ILE A 7 10.100 -4.076 4.913 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.364 -1.592 4.947 1.00 0.00 C ATOM 82 CD1 ILE A 7 8.779 -4.070 5.686 1.00 0.00 C ATOM 0 H ILE A 7 9.529 -4.623 2.633 1.00 0.00 H new ATOM 0 HA ILE A 7 8.052 -2.438 3.849 1.00 0.00 H new ATOM 0 HB ILE A 7 11.047 -2.900 3.377 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.163 -4.966 4.287 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.939 -4.115 5.607 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.275 -1.698 5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.432 -0.695 4.332 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.507 -1.509 5.616 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.714 -4.967 6.302 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.735 -3.187 6.324 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.946 -4.052 4.983 1.00 0.00 H new ATOM 94 N VAL A 8 9.803 -1.740 1.166 1.00 0.00 N ATOM 95 CA VAL A 8 9.973 -0.667 0.147 1.00 0.00 C ATOM 96 C VAL A 8 8.599 -0.180 -0.312 1.00 0.00 C ATOM 97 O VAL A 8 8.274 0.985 -0.205 1.00 0.00 O ATOM 98 CB VAL A 8 10.730 -1.327 -1.003 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.831 -0.350 -2.175 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.138 -1.703 -0.533 1.00 0.00 C ATOM 0 H VAL A 8 10.300 -2.609 0.971 1.00 0.00 H new ATOM 0 HA VAL A 8 10.511 0.200 0.531 1.00 0.00 H new ATOM 0 HB VAL A 8 10.198 -2.223 -1.322 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.371 -0.821 -2.996 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.830 -0.077 -2.509 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.364 0.546 -1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.681 -2.175 -1.352 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.668 -0.805 -0.216 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.069 -2.398 0.304 1.00 0.00 H new ATOM 110 N ALA A 9 7.781 -1.069 -0.804 1.00 0.00 N ATOM 111 CA ALA A 9 6.421 -0.657 -1.244 1.00 0.00 C ATOM 112 C ALA A 9 5.649 -0.122 -0.039 1.00 0.00 C ATOM 113 O ALA A 9 5.339 1.049 0.046 1.00 0.00 O ATOM 114 CB ALA A 9 5.768 -1.933 -1.772 1.00 0.00 C ATOM 0 H ALA A 9 7.996 -2.059 -0.920 1.00 0.00 H new ATOM 0 HA ALA A 9 6.440 0.125 -2.003 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.758 -1.709 -2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.356 -2.326 -2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.723 -2.675 -0.975 1.00 0.00 H new ATOM 120 N ARG A 10 5.352 -0.978 0.903 1.00 0.00 N ATOM 121 CA ARG A 10 4.623 -0.538 2.117 1.00 0.00 C ATOM 122 C ARG A 10 5.149 0.819 2.591 1.00 0.00 C ATOM 123 O ARG A 10 4.391 1.731 2.854 1.00 0.00 O ATOM 124 CB ARG A 10 4.937 -1.624 3.137 1.00 0.00 C ATOM 125 CG ARG A 10 3.742 -1.826 4.060 1.00 0.00 C ATOM 126 CD ARG A 10 3.584 -3.318 4.338 1.00 0.00 C ATOM 127 NE ARG A 10 2.134 -3.596 4.156 1.00 0.00 N ATOM 128 CZ ARG A 10 1.271 -3.215 5.059 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.638 -2.410 6.019 1.00 0.00 N ATOM 130 NH2 ARG A 10 0.039 -3.642 5.006 1.00 0.00 N ATOM 0 H ARG A 10 5.587 -1.970 0.878 1.00 0.00 H new ATOM 0 HA ARG A 10 3.553 -0.411 1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.176 -2.557 2.627 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.815 -1.346 3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.889 -1.282 4.993 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.837 -1.430 3.599 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.188 -3.913 3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.909 -3.567 5.348 1.00 0.00 H new ATOM 0 HE ARG A 10 1.812 -4.087 3.322 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.601 -2.077 6.065 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.962 -2.114 6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.250 -4.274 4.259 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.635 -3.344 5.712 1.00 0.00 H new ATOM 144 N SER A 11 6.441 0.959 2.698 1.00 0.00 N ATOM 145 CA SER A 11 7.013 2.260 3.151 1.00 0.00 C ATOM 146 C SER A 11 6.410 3.407 2.338 1.00 0.00 C ATOM 147 O SER A 11 5.775 4.293 2.874 1.00 0.00 O ATOM 148 CB SER A 11 8.513 2.148 2.889 1.00 0.00 C ATOM 149 OG SER A 11 9.148 3.359 3.278 1.00 0.00 O ATOM 0 H SER A 11 7.125 0.231 2.492 1.00 0.00 H new ATOM 0 HA SER A 11 6.800 2.464 4.200 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.930 1.309 3.447 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.696 1.951 1.833 1.00 0.00 H new ATOM 0 HG SER A 11 10.112 3.291 3.113 1.00 0.00 H new ATOM 155 N ASN A 12 6.601 3.396 1.047 1.00 0.00 N ATOM 156 CA ASN A 12 6.030 4.484 0.202 1.00 0.00 C ATOM 157 C ASN A 12 4.538 4.640 0.503 1.00 0.00 C ATOM 158 O ASN A 12 4.093 5.669 0.969 1.00 0.00 O ATOM 159 CB ASN A 12 6.236 4.024 -1.239 1.00 0.00 C ATOM 160 CG ASN A 12 7.686 3.575 -1.432 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.603 4.225 -0.971 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.932 2.480 -2.097 1.00 0.00 N ATOM 0 H ASN A 12 7.126 2.683 0.541 1.00 0.00 H new ATOM 0 HA ASN A 12 6.504 5.447 0.389 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.557 3.203 -1.470 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.001 4.836 -1.928 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.894 2.169 -2.230 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.162 1.934 -2.484 1.00 0.00 H new ATOM 169 N PHE A 13 3.763 3.619 0.251 1.00 0.00 N ATOM 170 CA PHE A 13 2.305 3.708 0.541 1.00 0.00 C ATOM 171 C PHE A 13 2.103 4.319 1.931 1.00 0.00 C ATOM 172 O PHE A 13 1.244 5.156 2.139 1.00 0.00 O ATOM 173 CB PHE A 13 1.811 2.255 0.488 1.00 0.00 C ATOM 174 CG PHE A 13 0.573 2.087 1.339 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.365 0.895 2.041 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.364 3.123 1.428 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.779 0.738 2.833 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.507 2.968 2.220 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.714 1.775 2.923 1.00 0.00 C ATOM 0 H PHE A 13 4.076 2.731 -0.142 1.00 0.00 H new ATOM 0 HA PHE A 13 1.760 4.338 -0.162 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.592 1.976 -0.543 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.595 1.585 0.840 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.087 0.095 1.972 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.205 4.043 0.885 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.940 -0.183 3.374 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.229 3.768 2.289 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.596 1.655 3.535 1.00 0.00 H new ATOM 189 N ASN A 14 2.898 3.914 2.880 1.00 0.00 N ATOM 190 CA ASN A 14 2.765 4.476 4.256 1.00 0.00 C ATOM 191 C ASN A 14 3.373 5.876 4.291 1.00 0.00 C ATOM 192 O ASN A 14 3.086 6.676 5.160 1.00 0.00 O ATOM 193 CB ASN A 14 3.550 3.522 5.157 1.00 0.00 C ATOM 194 CG ASN A 14 2.606 2.460 5.723 1.00 0.00 C ATOM 195 OD1 ASN A 14 1.947 2.685 6.719 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.510 1.303 5.126 1.00 0.00 N ATOM 0 H ASN A 14 3.635 3.218 2.765 1.00 0.00 H new ATOM 0 HA ASN A 14 1.727 4.563 4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.351 3.047 4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.020 4.076 5.970 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.882 0.589 5.496 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.063 1.113 4.290 1.00 0.00 H new ATOM 203 N VAL A 15 4.209 6.175 3.340 1.00 0.00 N ATOM 204 CA VAL A 15 4.845 7.516 3.285 1.00 0.00 C ATOM 205 C VAL A 15 3.891 8.503 2.601 1.00 0.00 C ATOM 206 O VAL A 15 3.919 9.691 2.857 1.00 0.00 O ATOM 207 CB VAL A 15 6.132 7.285 2.469 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.178 8.183 1.226 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.342 7.588 3.351 1.00 0.00 C ATOM 0 H VAL A 15 4.481 5.540 2.590 1.00 0.00 H new ATOM 0 HA VAL A 15 5.069 7.942 4.263 1.00 0.00 H new ATOM 0 HB VAL A 15 6.146 6.246 2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.099 7.994 0.674 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.321 7.965 0.588 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.146 9.229 1.531 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.257 7.427 2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.299 8.625 3.683 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.334 6.928 4.219 1.00 0.00 H new ATOM 219 N CYS A 16 3.051 8.013 1.733 1.00 0.00 N ATOM 220 CA CYS A 16 2.095 8.909 1.028 1.00 0.00 C ATOM 221 C CYS A 16 0.864 9.159 1.910 1.00 0.00 C ATOM 222 O CYS A 16 0.138 10.114 1.722 1.00 0.00 O ATOM 223 CB CYS A 16 1.730 8.143 -0.247 1.00 0.00 C ATOM 224 SG CYS A 16 0.144 8.721 -0.895 1.00 0.00 S ATOM 0 H CYS A 16 2.986 7.027 1.481 1.00 0.00 H new ATOM 0 HA CYS A 16 2.511 9.891 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.509 8.280 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.676 7.075 -0.035 1.00 0.00 H new ATOM 229 N ARG A 17 0.633 8.310 2.874 1.00 0.00 N ATOM 230 CA ARG A 17 -0.537 8.499 3.776 1.00 0.00 C ATOM 231 C ARG A 17 -0.163 9.456 4.911 1.00 0.00 C ATOM 232 O ARG A 17 -0.989 9.843 5.714 1.00 0.00 O ATOM 233 CB ARG A 17 -0.834 7.104 4.328 1.00 0.00 C ATOM 234 CG ARG A 17 -2.325 6.801 4.181 1.00 0.00 C ATOM 235 CD ARG A 17 -2.594 5.356 4.606 1.00 0.00 C ATOM 236 NE ARG A 17 -3.733 5.442 5.560 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.677 4.814 6.704 1.00 0.00 C ATOM 238 NH1 ARG A 17 -2.976 5.311 7.687 1.00 0.00 N ATOM 239 NH2 ARG A 17 -4.320 3.689 6.864 1.00 0.00 N ATOM 0 H ARG A 17 1.207 7.491 3.076 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.399 8.926 3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.247 6.358 3.793 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.543 7.047 5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.909 7.487 4.795 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.638 6.952 3.148 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.844 4.732 3.748 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.717 4.913 5.077 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.558 5.992 5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.473 6.189 7.561 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.932 4.821 8.581 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.866 3.300 6.095 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.276 3.199 7.758 1.00 0.00 H new ATOM 253 N LEU A 18 1.083 9.837 4.978 1.00 0.00 N ATOM 254 CA LEU A 18 1.538 10.761 6.044 1.00 0.00 C ATOM 255 C LEU A 18 0.855 12.130 5.915 1.00 0.00 C ATOM 256 O LEU A 18 0.344 12.654 6.884 1.00 0.00 O ATOM 257 CB LEU A 18 3.040 10.879 5.805 1.00 0.00 C ATOM 258 CG LEU A 18 3.798 10.354 7.024 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.276 10.732 6.909 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.211 10.970 8.296 1.00 0.00 C ATOM 0 H LEU A 18 1.812 9.541 4.329 1.00 0.00 H new ATOM 0 HA LEU A 18 1.295 10.401 7.044 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.322 10.313 4.917 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.308 11.919 5.618 1.00 0.00 H new ATOM 0 HG LEU A 18 3.703 9.269 7.069 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.816 10.357 7.779 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.695 10.292 6.004 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.372 11.817 6.862 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.752 10.595 9.165 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.304 12.055 8.251 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.159 10.699 8.379 1.00 0.00 H new ATOM 272 N PRO A 19 0.872 12.672 4.722 1.00 0.00 N ATOM 273 CA PRO A 19 0.248 13.999 4.487 1.00 0.00 C ATOM 274 C PRO A 19 -1.280 13.896 4.544 1.00 0.00 C ATOM 275 O PRO A 19 -1.962 14.856 4.846 1.00 0.00 O ATOM 276 CB PRO A 19 0.726 14.381 3.090 1.00 0.00 C ATOM 277 CG PRO A 19 1.043 13.085 2.418 1.00 0.00 C ATOM 278 CD PRO A 19 1.462 12.118 3.495 1.00 0.00 C ATOM 0 HA PRO A 19 0.523 14.739 5.238 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.044 14.929 2.546 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.604 15.026 3.136 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.174 12.708 1.879 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.840 13.216 1.686 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.093 11.112 3.294 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.547 12.050 3.570 1.00 0.00 H new ATOM 286 N GLY A 20 -1.825 12.744 4.264 1.00 0.00 N ATOM 287 CA GLY A 20 -3.308 12.596 4.315 1.00 0.00 C ATOM 288 C GLY A 20 -3.816 11.954 3.024 1.00 0.00 C ATOM 289 O GLY A 20 -5.003 11.919 2.767 1.00 0.00 O ATOM 0 H GLY A 20 -1.311 11.902 4.003 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.591 11.983 5.171 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.774 13.572 4.453 1.00 0.00 H new ATOM 293 N THR A 21 -2.935 11.441 2.210 1.00 0.00 N ATOM 294 CA THR A 21 -3.360 10.804 0.959 1.00 0.00 C ATOM 295 C THR A 21 -4.069 9.496 1.254 1.00 0.00 C ATOM 296 O THR A 21 -3.712 8.778 2.167 1.00 0.00 O ATOM 297 CB THR A 21 -2.071 10.506 0.208 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.177 11.603 0.336 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.384 10.259 -1.267 1.00 0.00 C ATOM 0 H THR A 21 -1.928 11.442 2.372 1.00 0.00 H new ATOM 0 HA THR A 21 -4.042 11.440 0.395 1.00 0.00 H new ATOM 0 HB THR A 21 -1.604 9.616 0.629 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.269 11.269 0.491 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.460 10.046 -1.804 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.061 9.410 -1.358 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.855 11.145 -1.692 1.00 0.00 H new ATOM 307 N PRO A 22 -5.024 9.219 0.439 1.00 0.00 N ATOM 308 CA PRO A 22 -5.776 7.971 0.558 1.00 0.00 C ATOM 309 C PRO A 22 -4.912 6.833 0.034 1.00 0.00 C ATOM 310 O PRO A 22 -4.450 6.859 -1.088 1.00 0.00 O ATOM 311 CB PRO A 22 -6.997 8.194 -0.320 1.00 0.00 C ATOM 312 CG PRO A 22 -6.580 9.240 -1.307 1.00 0.00 C ATOM 313 CD PRO A 22 -5.484 10.050 -0.660 1.00 0.00 C ATOM 0 HA PRO A 22 -6.060 7.714 1.579 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.295 7.274 -0.823 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.852 8.526 0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.225 8.780 -2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.424 9.877 -1.573 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.678 10.262 -1.363 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.857 11.010 -0.304 1.00 0.00 H new ATOM 321 N GLU A 23 -4.681 5.856 0.855 1.00 0.00 N ATOM 322 CA GLU A 23 -3.837 4.691 0.449 1.00 0.00 C ATOM 323 C GLU A 23 -4.042 4.344 -1.031 1.00 0.00 C ATOM 324 O GLU A 23 -3.168 3.795 -1.673 1.00 0.00 O ATOM 325 CB GLU A 23 -4.319 3.539 1.331 1.00 0.00 C ATOM 326 CG GLU A 23 -5.813 3.310 1.099 1.00 0.00 C ATOM 327 CD GLU A 23 -6.353 2.349 2.160 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.192 1.153 1.983 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.917 2.826 3.130 1.00 0.00 O ATOM 0 H GLU A 23 -5.044 5.808 1.807 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.774 4.901 0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.761 2.632 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.134 3.768 2.380 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.349 4.258 1.146 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.978 2.899 0.103 1.00 0.00 H new ATOM 336 N ALA A 24 -5.184 4.658 -1.582 1.00 0.00 N ATOM 337 CA ALA A 24 -5.430 4.346 -3.016 1.00 0.00 C ATOM 338 C ALA A 24 -4.377 5.028 -3.889 1.00 0.00 C ATOM 339 O ALA A 24 -3.757 4.404 -4.730 1.00 0.00 O ATOM 340 CB ALA A 24 -6.821 4.907 -3.312 1.00 0.00 C ATOM 0 H ALA A 24 -5.956 5.117 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.372 3.278 -3.224 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.076 4.716 -4.354 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.553 4.424 -2.665 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.827 5.981 -3.128 1.00 0.00 H new ATOM 346 N LEU A 25 -4.162 6.303 -3.701 1.00 0.00 N ATOM 347 CA LEU A 25 -3.146 7.006 -4.527 1.00 0.00 C ATOM 348 C LEU A 25 -1.736 6.659 -4.037 1.00 0.00 C ATOM 349 O LEU A 25 -0.761 6.827 -4.745 1.00 0.00 O ATOM 350 CB LEU A 25 -3.452 8.487 -4.323 1.00 0.00 C ATOM 351 CG LEU A 25 -3.680 9.153 -5.682 1.00 0.00 C ATOM 352 CD1 LEU A 25 -5.064 9.805 -5.704 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.610 10.222 -5.914 1.00 0.00 C ATOM 0 H LEU A 25 -4.645 6.883 -3.014 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.183 6.723 -5.579 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.336 8.604 -3.696 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.626 8.972 -3.803 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.619 8.401 -6.469 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.227 10.280 -6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.827 9.044 -5.540 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.125 10.556 -4.917 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.773 10.696 -6.882 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.670 10.974 -5.127 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.623 9.759 -5.898 1.00 0.00 H new ATOM 365 N CYS A 26 -1.620 6.172 -2.829 1.00 0.00 N ATOM 366 CA CYS A 26 -0.274 5.814 -2.294 1.00 0.00 C ATOM 367 C CYS A 26 0.161 4.443 -2.810 1.00 0.00 C ATOM 368 O CYS A 26 1.335 4.177 -2.972 1.00 0.00 O ATOM 369 CB CYS A 26 -0.445 5.782 -0.777 1.00 0.00 C ATOM 370 SG CYS A 26 -1.174 7.341 -0.239 1.00 0.00 S ATOM 0 H CYS A 26 -2.398 6.007 -2.191 1.00 0.00 H new ATOM 0 HA CYS A 26 0.491 6.525 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.083 4.947 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.519 5.629 -0.292 1.00 0.00 H new ATOM 375 N ALA A 27 -0.771 3.572 -3.076 1.00 0.00 N ATOM 376 CA ALA A 27 -0.392 2.229 -3.588 1.00 0.00 C ATOM 377 C ALA A 27 -0.376 2.249 -5.110 1.00 0.00 C ATOM 378 O ALA A 27 0.133 1.359 -5.760 1.00 0.00 O ATOM 379 CB ALA A 27 -1.460 1.270 -3.061 1.00 0.00 C ATOM 0 H ALA A 27 -1.772 3.731 -2.962 1.00 0.00 H new ATOM 0 HA ALA A 27 0.602 1.924 -3.260 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.241 0.258 -3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.463 1.292 -1.971 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.438 1.575 -3.433 1.00 0.00 H new ATOM 385 N THR A 28 -0.912 3.282 -5.666 1.00 0.00 N ATOM 386 CA THR A 28 -0.929 3.419 -7.145 1.00 0.00 C ATOM 387 C THR A 28 0.430 3.963 -7.599 1.00 0.00 C ATOM 388 O THR A 28 0.931 3.622 -8.652 1.00 0.00 O ATOM 389 CB THR A 28 -2.079 4.407 -7.423 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.205 3.686 -7.902 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.668 5.449 -8.466 1.00 0.00 C ATOM 0 H THR A 28 -1.347 4.052 -5.158 1.00 0.00 H new ATOM 0 HA THR A 28 -1.086 2.484 -7.682 1.00 0.00 H new ATOM 0 HB THR A 28 -2.324 4.925 -6.496 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.941 4.309 -8.079 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.498 6.133 -8.643 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.807 6.009 -8.101 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.406 4.948 -9.398 1.00 0.00 H new ATOM 399 N TYR A 29 1.030 4.800 -6.797 1.00 0.00 N ATOM 400 CA TYR A 29 2.357 5.364 -7.158 1.00 0.00 C ATOM 401 C TYR A 29 3.464 4.367 -6.805 1.00 0.00 C ATOM 402 O TYR A 29 4.396 4.164 -7.558 1.00 0.00 O ATOM 403 CB TYR A 29 2.479 6.620 -6.301 1.00 0.00 C ATOM 404 CG TYR A 29 2.842 7.797 -7.168 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.738 8.756 -6.694 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.281 7.929 -8.443 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.080 9.853 -7.495 1.00 0.00 C ATOM 408 CE2 TYR A 29 2.621 9.024 -9.246 1.00 0.00 C ATOM 409 CZ TYR A 29 3.521 9.987 -8.772 1.00 0.00 C ATOM 410 OH TYR A 29 3.859 11.068 -9.562 1.00 0.00 O ATOM 0 H TYR A 29 0.654 5.117 -5.903 1.00 0.00 H new ATOM 0 HA TYR A 29 2.449 5.577 -8.223 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.538 6.813 -5.786 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.239 6.475 -5.533 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.168 8.652 -5.709 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.586 7.187 -8.807 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.774 10.595 -7.128 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.190 9.126 -10.231 1.00 0.00 H new ATOM 0 HH TYR A 29 3.384 11.009 -10.417 1.00 0.00 H new ATOM 420 N THR A 30 3.370 3.745 -5.660 1.00 0.00 N ATOM 421 CA THR A 30 4.419 2.765 -5.256 1.00 0.00 C ATOM 422 C THR A 30 4.137 1.386 -5.861 1.00 0.00 C ATOM 423 O THR A 30 4.929 0.473 -5.741 1.00 0.00 O ATOM 424 CB THR A 30 4.369 2.719 -3.727 1.00 0.00 C ATOM 425 OG1 THR A 30 5.588 2.177 -3.240 1.00 0.00 O ATOM 426 CG2 THR A 30 3.209 1.846 -3.267 1.00 0.00 C ATOM 0 H THR A 30 2.613 3.873 -4.988 1.00 0.00 H new ATOM 0 HA THR A 30 5.406 3.058 -5.613 1.00 0.00 H new ATOM 0 HB THR A 30 4.228 3.728 -3.341 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.845 1.405 -3.787 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.183 1.820 -2.178 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.272 2.258 -3.643 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.341 0.834 -3.651 1.00 0.00 H new ATOM 434 N GLY A 31 3.022 1.231 -6.521 1.00 0.00 N ATOM 435 CA GLY A 31 2.704 -0.086 -7.141 1.00 0.00 C ATOM 436 C GLY A 31 1.792 -0.897 -6.217 1.00 0.00 C ATOM 437 O GLY A 31 0.991 -1.692 -6.668 1.00 0.00 O ATOM 0 H GLY A 31 2.319 1.957 -6.657 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.217 0.065 -8.104 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.624 -0.638 -7.332 1.00 0.00 H new ATOM 441 N CYS A 32 1.904 -0.710 -4.930 1.00 0.00 N ATOM 442 CA CYS A 32 1.038 -1.480 -3.990 1.00 0.00 C ATOM 443 C CYS A 32 -0.421 -1.411 -4.450 1.00 0.00 C ATOM 444 O CYS A 32 -0.742 -0.768 -5.427 1.00 0.00 O ATOM 445 CB CYS A 32 1.214 -0.795 -2.633 1.00 0.00 C ATOM 446 SG CYS A 32 2.765 -1.347 -1.879 1.00 0.00 S ATOM 0 H CYS A 32 2.555 -0.060 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 32 1.307 -2.535 -3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.222 0.288 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.374 -1.034 -1.981 1.00 0.00 H new ATOM 451 N ILE A 33 -1.308 -2.072 -3.760 1.00 0.00 N ATOM 452 CA ILE A 33 -2.739 -2.038 -4.177 1.00 0.00 C ATOM 453 C ILE A 33 -3.654 -1.981 -2.950 1.00 0.00 C ATOM 454 O ILE A 33 -3.225 -2.180 -1.831 1.00 0.00 O ATOM 455 CB ILE A 33 -2.957 -3.338 -4.947 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.408 -4.512 -4.132 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.227 -3.264 -6.288 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.206 -5.776 -4.457 1.00 0.00 C ATOM 0 H ILE A 33 -1.107 -2.631 -2.931 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.969 -1.160 -4.781 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.023 -3.483 -5.121 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.353 -4.666 -4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.474 -4.291 -3.067 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.382 -4.192 -6.838 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.617 -2.428 -6.869 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.161 -3.119 -6.114 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.815 -6.612 -3.877 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.255 -5.619 -4.206 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.117 -5.999 -5.520 1.00 0.00 H new ATOM 470 N ILE A 34 -4.915 -1.709 -3.155 1.00 0.00 N ATOM 471 CA ILE A 34 -5.858 -1.639 -2.003 1.00 0.00 C ATOM 472 C ILE A 34 -6.691 -2.922 -1.929 1.00 0.00 C ATOM 473 O ILE A 34 -6.560 -3.805 -2.753 1.00 0.00 O ATOM 474 CB ILE A 34 -6.758 -0.431 -2.284 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.927 0.713 -2.878 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.399 0.038 -0.977 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.738 1.014 -1.963 1.00 0.00 C ATOM 0 H ILE A 34 -5.332 -1.533 -4.069 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.336 -1.538 -1.052 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.533 -0.719 -2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.573 0.441 -3.872 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.545 1.603 -2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.040 0.897 -1.174 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.996 -0.770 -0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.619 0.321 -0.270 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.149 1.827 -2.387 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.102 1.305 -0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.115 0.124 -1.871 1.00 0.00 H new ATOM 489 N ILE A 35 -7.544 -3.033 -0.949 1.00 0.00 N ATOM 490 CA ILE A 35 -8.382 -4.261 -0.824 1.00 0.00 C ATOM 491 C ILE A 35 -9.459 -4.057 0.244 1.00 0.00 C ATOM 492 O ILE A 35 -9.188 -3.536 1.308 1.00 0.00 O ATOM 493 CB ILE A 35 -7.408 -5.368 -0.408 1.00 0.00 C ATOM 494 CG1 ILE A 35 -8.195 -6.557 0.149 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.460 -4.841 0.670 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.223 -7.592 0.716 1.00 0.00 C ATOM 0 H ILE A 35 -7.698 -2.327 -0.229 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.899 -4.506 -1.752 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.831 -5.684 -1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.880 -6.221 0.928 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.802 -7.005 -0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.768 -5.631 0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.898 -3.994 0.277 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.037 -4.523 1.538 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.783 -8.439 1.113 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.556 -7.937 -0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.635 -7.140 1.515 1.00 0.00 H new ATOM 508 N PRO A 36 -10.652 -4.477 -0.079 1.00 0.00 N ATOM 509 CA PRO A 36 -11.790 -4.340 0.862 1.00 0.00 C ATOM 510 C PRO A 36 -11.673 -5.355 2.002 1.00 0.00 C ATOM 511 O PRO A 36 -12.149 -5.130 3.097 1.00 0.00 O ATOM 512 CB PRO A 36 -13.010 -4.637 -0.007 1.00 0.00 C ATOM 513 CG PRO A 36 -12.494 -5.484 -1.127 1.00 0.00 C ATOM 514 CD PRO A 36 -11.049 -5.114 -1.341 1.00 0.00 C ATOM 0 HA PRO A 36 -11.836 -3.359 1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.780 -5.160 0.560 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.460 -3.718 -0.383 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.587 -6.542 -0.883 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.073 -5.314 -2.035 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.440 -5.993 -1.553 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.932 -4.434 -2.185 1.00 0.00 H new ATOM 522 N GLY A 37 -11.047 -6.473 1.755 1.00 0.00 N ATOM 523 CA GLY A 37 -10.907 -7.498 2.825 1.00 0.00 C ATOM 524 C GLY A 37 -9.431 -7.849 3.017 1.00 0.00 C ATOM 525 O GLY A 37 -8.565 -6.999 2.963 1.00 0.00 O ATOM 0 H GLY A 37 -10.627 -6.720 0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.325 -7.122 3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.471 -8.392 2.561 1.00 0.00 H new ATOM 529 N ALA A 38 -9.145 -9.098 3.247 1.00 0.00 N ATOM 530 CA ALA A 38 -7.730 -9.525 3.450 1.00 0.00 C ATOM 531 C ALA A 38 -7.413 -10.740 2.582 1.00 0.00 C ATOM 532 O ALA A 38 -6.545 -11.533 2.890 1.00 0.00 O ATOM 533 CB ALA A 38 -7.645 -9.902 4.921 1.00 0.00 C ATOM 0 H ALA A 38 -9.834 -9.848 3.304 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.022 -8.742 3.179 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.632 -10.229 5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.897 -9.036 5.534 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.345 -10.711 5.130 1.00 0.00 H new ATOM 539 N THR A 39 -8.119 -10.892 1.503 1.00 0.00 N ATOM 540 CA THR A 39 -7.880 -12.058 0.602 1.00 0.00 C ATOM 541 C THR A 39 -6.647 -11.827 -0.273 1.00 0.00 C ATOM 542 O THR A 39 -6.346 -12.596 -1.165 1.00 0.00 O ATOM 543 CB THR A 39 -9.157 -12.166 -0.233 1.00 0.00 C ATOM 544 OG1 THR A 39 -9.390 -13.526 -0.568 1.00 0.00 O ATOM 545 CG2 THR A 39 -9.031 -11.338 -1.511 1.00 0.00 C ATOM 0 H THR A 39 -8.858 -10.257 1.200 1.00 0.00 H new ATOM 0 HA THR A 39 -7.678 -12.978 1.151 1.00 0.00 H new ATOM 0 HB THR A 39 -9.993 -11.783 0.352 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.209 -13.596 -1.102 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.948 -11.426 -2.093 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.864 -10.292 -1.252 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.190 -11.704 -2.100 1.00 0.00 H new ATOM 553 N CYS A 40 -5.938 -10.777 -0.015 1.00 0.00 N ATOM 554 CA CYS A 40 -4.716 -10.477 -0.814 1.00 0.00 C ATOM 555 C CYS A 40 -3.919 -11.762 -1.064 1.00 0.00 C ATOM 556 O CYS A 40 -4.129 -12.760 -0.403 1.00 0.00 O ATOM 557 CB CYS A 40 -3.911 -9.504 0.048 1.00 0.00 C ATOM 558 SG CYS A 40 -3.986 -7.850 -0.679 1.00 0.00 S ATOM 0 H CYS A 40 -6.148 -10.103 0.721 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.952 -10.056 -1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.309 -9.485 1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.875 -9.835 0.118 1.00 0.00 H new ATOM 563 N PRO A 41 -3.032 -11.691 -2.018 1.00 0.00 N ATOM 564 CA PRO A 41 -2.192 -12.864 -2.371 1.00 0.00 C ATOM 565 C PRO A 41 -1.130 -13.116 -1.296 1.00 0.00 C ATOM 566 O PRO A 41 -1.207 -12.601 -0.198 1.00 0.00 O ATOM 567 CB PRO A 41 -1.541 -12.453 -3.688 1.00 0.00 C ATOM 568 CG PRO A 41 -1.540 -10.957 -3.670 1.00 0.00 C ATOM 569 CD PRO A 41 -2.729 -10.523 -2.852 1.00 0.00 C ATOM 0 HA PRO A 41 -2.765 -13.788 -2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.528 -12.847 -3.767 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.100 -12.837 -4.541 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.615 -10.578 -3.236 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.604 -10.560 -4.683 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.497 -9.648 -2.244 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.574 -10.256 -3.487 1.00 0.00 H new ATOM 577 N GLY A 42 -0.138 -13.906 -1.607 1.00 0.00 N ATOM 578 CA GLY A 42 0.932 -14.195 -0.610 1.00 0.00 C ATOM 579 C GLY A 42 2.208 -13.442 -0.991 1.00 0.00 C ATOM 580 O GLY A 42 3.165 -13.405 -0.244 1.00 0.00 O ATOM 0 H GLY A 42 -0.022 -14.365 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.605 -13.896 0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.128 -15.267 -0.573 1.00 0.00 H new ATOM 584 N ASP A 43 2.227 -12.834 -2.147 1.00 0.00 N ATOM 585 CA ASP A 43 3.440 -12.077 -2.572 1.00 0.00 C ATOM 586 C ASP A 43 3.274 -10.599 -2.221 1.00 0.00 C ATOM 587 O ASP A 43 4.233 -9.856 -2.137 1.00 0.00 O ATOM 588 CB ASP A 43 3.515 -12.264 -4.088 1.00 0.00 C ATOM 589 CG ASP A 43 4.505 -13.381 -4.418 1.00 0.00 C ATOM 590 OD1 ASP A 43 5.252 -13.222 -5.370 1.00 0.00 O ATOM 591 OD2 ASP A 43 4.501 -14.378 -3.714 1.00 0.00 O ATOM 0 H ASP A 43 1.456 -12.829 -2.815 1.00 0.00 H new ATOM 0 HA ASP A 43 4.346 -12.427 -2.077 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.529 -12.509 -4.484 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.828 -11.335 -4.564 1.00 0.00 H new ATOM 596 N TYR A 44 2.061 -10.172 -2.010 1.00 0.00 N ATOM 597 CA TYR A 44 1.817 -8.746 -1.659 1.00 0.00 C ATOM 598 C TYR A 44 1.157 -8.658 -0.281 1.00 0.00 C ATOM 599 O TYR A 44 0.581 -7.652 0.081 1.00 0.00 O ATOM 600 CB TYR A 44 0.873 -8.228 -2.743 1.00 0.00 C ATOM 601 CG TYR A 44 1.437 -8.565 -4.103 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.575 -8.854 -5.168 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.823 -8.590 -4.298 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.099 -9.165 -6.429 1.00 0.00 C ATOM 605 CE2 TYR A 44 3.347 -8.901 -5.557 1.00 0.00 C ATOM 606 CZ TYR A 44 2.486 -9.189 -6.622 1.00 0.00 C ATOM 607 OH TYR A 44 3.005 -9.496 -7.865 1.00 0.00 O ATOM 0 H TYR A 44 1.224 -10.752 -2.066 1.00 0.00 H new ATOM 0 HA TYR A 44 2.737 -8.163 -1.612 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.114 -8.676 -2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.747 -7.150 -2.646 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.494 -8.837 -5.017 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.488 -8.369 -3.476 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.435 -9.386 -7.251 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.416 -8.919 -5.707 1.00 0.00 H new ATOM 0 HH TYR A 44 3.984 -9.467 -7.827 1.00 0.00 H new ATOM 617 N ALA A 45 1.241 -9.708 0.492 1.00 0.00 N ATOM 618 CA ALA A 45 0.621 -9.692 1.849 1.00 0.00 C ATOM 619 C ALA A 45 1.610 -9.131 2.873 1.00 0.00 C ATOM 620 O ALA A 45 1.575 -9.474 4.038 1.00 0.00 O ATOM 621 CB ALA A 45 0.304 -11.154 2.160 1.00 0.00 C ATOM 0 H ALA A 45 1.713 -10.577 0.242 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.270 -9.065 1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.156 -11.225 3.146 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.383 -11.545 1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.225 -11.737 2.147 1.00 0.00 H new ATOM 627 N ASN A 46 2.492 -8.270 2.447 1.00 0.00 N ATOM 628 CA ASN A 46 3.483 -7.687 3.396 1.00 0.00 C ATOM 629 C ASN A 46 3.194 -6.200 3.612 1.00 0.00 C ATOM 630 O ASN A 46 3.046 -5.806 4.756 1.00 0.00 O ATOM 631 CB ASN A 46 4.839 -7.879 2.716 1.00 0.00 C ATOM 632 CG ASN A 46 5.899 -7.056 3.450 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.708 -7.598 4.177 1.00 0.00 O ATOM 634 ND2 ASN A 46 5.928 -5.762 3.290 1.00 0.00 N ATOM 635 OXT ASN A 46 3.124 -5.481 2.629 1.00 0.00 O ATOM 0 H ASN A 46 2.570 -7.945 1.483 1.00 0.00 H new ATOM 0 HA ASN A 46 3.448 -8.162 4.377 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.114 -8.934 2.721 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.781 -7.570 1.672 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.630 -5.204 3.775 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.248 -5.308 2.680 1.00 0.00 H new