USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 17 ASN : amide:sc= -8.52! C(o=-9.5!,f=-26!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -169:sc= -0.977 (180deg=-0.779) USER MOD Single : A 1 THR N :NH3+ -106:sc= 0.619 (180deg=-0.0413) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.263 USER MOD Single : A 7 SER OG : rot 57:sc= 0.847 USER MOD Single : A 8 MET CE :methyl -137:sc= -0.27 (180deg=-1.26) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.638 F(o=-3.6!,f=-0.64) USER MOD Single : A 14 SER OG : rot -90:sc= 0.967 USER MOD Single : A 15 THR OG1 : rot -119:sc= 1.33 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.122 USER MOD Single : A 25 SER OG : rot 180:sc= -1.61! USER MOD Single : A 30 HIS : no HE2:sc= -3.85! C(o=-3.8!,f=-4!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -145:sc= -0.555 (180deg=-2.64!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 13.982 8.091 -3.502 1.00 0.00 N ATOM 2 CA THR A 1 14.125 6.638 -3.772 1.00 0.00 C ATOM 3 C THR A 1 15.180 6.046 -2.826 1.00 0.00 C ATOM 4 O THR A 1 16.025 5.253 -3.224 1.00 0.00 O ATOM 5 CB THR A 1 14.556 6.451 -5.233 1.00 0.00 C ATOM 6 OG1 THR A 1 14.515 7.710 -5.901 1.00 0.00 O ATOM 7 CG2 THR A 1 13.608 5.472 -5.933 1.00 0.00 C ATOM 0 H1 THR A 1 13.089 8.264 -2.998 1.00 0.00 H new ATOM 0 H2 THR A 1 14.778 8.415 -2.917 1.00 0.00 H new ATOM 0 H3 THR A 1 13.979 8.613 -4.402 1.00 0.00 H new ATOM 0 HA THR A 1 13.178 6.126 -3.604 1.00 0.00 H new ATOM 0 HB THR A 1 15.570 6.052 -5.262 1.00 0.00 H new ATOM 0 HG1 THR A 1 14.791 7.594 -6.834 1.00 0.00 H new ATOM 0 HG21 THR A 1 13.919 5.343 -6.970 1.00 0.00 H new ATOM 0 HG22 THR A 1 13.638 4.509 -5.423 1.00 0.00 H new ATOM 0 HG23 THR A 1 12.592 5.866 -5.905 1.00 0.00 H new ATOM 17 N VAL A 2 15.140 6.425 -1.574 1.00 0.00 N ATOM 18 CA VAL A 2 16.132 5.899 -0.595 1.00 0.00 C ATOM 19 C VAL A 2 16.311 4.397 -0.804 1.00 0.00 C ATOM 20 O VAL A 2 17.395 3.880 -0.688 1.00 0.00 O ATOM 21 CB VAL A 2 15.637 6.164 0.830 1.00 0.00 C ATOM 22 CG1 VAL A 2 15.635 7.672 1.096 1.00 0.00 C ATOM 23 CG2 VAL A 2 14.215 5.614 0.990 1.00 0.00 C ATOM 0 H VAL A 2 14.459 7.079 -1.188 1.00 0.00 H new ATOM 0 HA VAL A 2 17.088 6.401 -0.744 1.00 0.00 H new ATOM 0 HB VAL A 2 16.298 5.670 1.542 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.283 7.862 2.110 1.00 0.00 H new ATOM 0 HG12 VAL A 2 16.646 8.063 0.984 1.00 0.00 H new ATOM 0 HG13 VAL A 2 14.974 8.166 0.384 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.864 5.803 2.004 1.00 0.00 H new ATOM 0 HG22 VAL A 2 13.552 6.107 0.279 1.00 0.00 H new ATOM 0 HG23 VAL A 2 14.217 4.541 0.801 1.00 0.00 H new ATOM 33 N PHE A 3 15.259 3.697 -1.129 1.00 0.00 N ATOM 34 CA PHE A 3 15.387 2.229 -1.362 1.00 0.00 C ATOM 35 C PHE A 3 16.587 1.962 -2.271 1.00 0.00 C ATOM 36 O PHE A 3 17.345 1.039 -2.053 1.00 0.00 O ATOM 37 CB PHE A 3 14.114 1.694 -2.023 1.00 0.00 C ATOM 38 CG PHE A 3 12.906 2.278 -1.333 1.00 0.00 C ATOM 39 CD1 PHE A 3 12.630 1.943 -0.003 1.00 0.00 C ATOM 40 CD2 PHE A 3 12.063 3.158 -2.023 1.00 0.00 C ATOM 41 CE1 PHE A 3 11.510 2.485 0.638 1.00 0.00 C ATOM 42 CE2 PHE A 3 10.943 3.699 -1.382 1.00 0.00 C ATOM 43 CZ PHE A 3 10.666 3.364 -0.052 1.00 0.00 C ATOM 0 H PHE A 3 14.319 4.076 -1.243 1.00 0.00 H new ATOM 0 HA PHE A 3 15.532 1.724 -0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.103 1.955 -3.081 1.00 0.00 H new ATOM 0 HB3 PHE A 3 14.090 0.606 -1.963 1.00 0.00 H new ATOM 0 HD1 PHE A 3 13.281 1.266 0.529 1.00 0.00 H new ATOM 0 HD2 PHE A 3 12.277 3.419 -3.049 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.297 2.225 1.664 1.00 0.00 H new ATOM 0 HE2 PHE A 3 10.291 4.376 -1.915 1.00 0.00 H new ATOM 0 HZ PHE A 3 9.802 3.783 0.442 1.00 0.00 H new ATOM 53 N ALA A 4 16.824 2.820 -3.227 1.00 0.00 N ATOM 54 CA ALA A 4 18.043 2.669 -4.069 1.00 0.00 C ATOM 55 C ALA A 4 19.265 2.852 -3.171 1.00 0.00 C ATOM 56 O ALA A 4 20.148 2.016 -3.122 1.00 0.00 O ATOM 57 CB ALA A 4 18.048 3.735 -5.172 1.00 0.00 C ATOM 0 H ALA A 4 16.229 3.615 -3.460 1.00 0.00 H new ATOM 0 HA ALA A 4 18.059 1.684 -4.536 1.00 0.00 H new ATOM 0 HB1 ALA A 4 18.942 3.620 -5.785 1.00 0.00 H new ATOM 0 HB2 ALA A 4 17.162 3.617 -5.796 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.043 4.727 -4.720 1.00 0.00 H new ATOM 63 N PHE A 5 19.271 3.902 -2.397 1.00 0.00 N ATOM 64 CA PHE A 5 20.377 4.115 -1.420 1.00 0.00 C ATOM 65 C PHE A 5 20.402 2.951 -0.435 1.00 0.00 C ATOM 66 O PHE A 5 21.337 2.182 -0.401 1.00 0.00 O ATOM 67 CB PHE A 5 20.140 5.428 -0.662 1.00 0.00 C ATOM 68 CG PHE A 5 21.466 6.022 -0.236 1.00 0.00 C ATOM 69 CD1 PHE A 5 22.462 6.278 -1.188 1.00 0.00 C ATOM 70 CD2 PHE A 5 21.702 6.312 1.115 1.00 0.00 C ATOM 71 CE1 PHE A 5 23.689 6.822 -0.790 1.00 0.00 C ATOM 72 CE2 PHE A 5 22.929 6.858 1.511 1.00 0.00 C ATOM 73 CZ PHE A 5 23.923 7.112 0.559 1.00 0.00 C ATOM 0 H PHE A 5 18.553 4.626 -2.399 1.00 0.00 H new ATOM 0 HA PHE A 5 21.331 4.170 -1.945 1.00 0.00 H new ATOM 0 HB2 PHE A 5 19.603 6.133 -1.297 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.515 5.246 0.212 1.00 0.00 H new ATOM 0 HD1 PHE A 5 22.283 6.055 -2.230 1.00 0.00 H new ATOM 0 HD2 PHE A 5 20.937 6.114 1.851 1.00 0.00 H new ATOM 0 HE1 PHE A 5 24.456 7.018 -1.525 1.00 0.00 H new ATOM 0 HE2 PHE A 5 23.109 7.083 2.552 1.00 0.00 H new ATOM 0 HZ PHE A 5 24.870 7.531 0.865 1.00 0.00 H new ATOM 83 N ALA A 6 19.375 2.810 0.352 1.00 0.00 N ATOM 84 CA ALA A 6 19.315 1.690 1.331 1.00 0.00 C ATOM 85 C ALA A 6 19.768 0.393 0.666 1.00 0.00 C ATOM 86 O ALA A 6 20.451 -0.404 1.264 1.00 0.00 O ATOM 87 CB ALA A 6 17.881 1.527 1.830 1.00 0.00 C ATOM 0 H ALA A 6 18.565 3.430 0.359 1.00 0.00 H new ATOM 0 HA ALA A 6 19.974 1.914 2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 6 17.836 0.707 2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.557 2.449 2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.225 1.308 0.987 1.00 0.00 H new ATOM 93 N SER A 7 19.402 0.174 -0.566 1.00 0.00 N ATOM 94 CA SER A 7 19.836 -1.078 -1.248 1.00 0.00 C ATOM 95 C SER A 7 21.359 -1.112 -1.309 1.00 0.00 C ATOM 96 O SER A 7 21.989 -2.011 -0.783 1.00 0.00 O ATOM 97 CB SER A 7 19.268 -1.119 -2.662 1.00 0.00 C ATOM 98 OG SER A 7 17.850 -1.218 -2.590 1.00 0.00 O ATOM 0 H SER A 7 18.826 0.802 -1.127 1.00 0.00 H new ATOM 0 HA SER A 7 19.470 -1.941 -0.692 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.555 -0.221 -3.209 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.677 -1.969 -3.207 1.00 0.00 H new ATOM 0 HG SER A 7 17.495 -0.465 -2.072 1.00 0.00 H new ATOM 104 N MET A 8 21.956 -0.128 -1.926 1.00 0.00 N ATOM 105 CA MET A 8 23.442 -0.090 -1.995 1.00 0.00 C ATOM 106 C MET A 8 23.995 -0.058 -0.587 1.00 0.00 C ATOM 107 O MET A 8 24.929 -0.744 -0.263 1.00 0.00 O ATOM 108 CB MET A 8 23.904 1.166 -2.726 1.00 0.00 C ATOM 109 CG MET A 8 24.427 0.774 -4.105 1.00 0.00 C ATOM 110 SD MET A 8 24.508 2.245 -5.158 1.00 0.00 S ATOM 111 CE MET A 8 22.725 2.480 -5.373 1.00 0.00 C ATOM 0 H MET A 8 21.479 0.649 -2.384 1.00 0.00 H new ATOM 0 HA MET A 8 23.797 -0.971 -2.530 1.00 0.00 H new ATOM 0 HB2 MET A 8 23.078 1.871 -2.823 1.00 0.00 H new ATOM 0 HB3 MET A 8 24.686 1.668 -2.155 1.00 0.00 H new ATOM 0 HG2 MET A 8 25.415 0.322 -4.016 1.00 0.00 H new ATOM 0 HG3 MET A 8 23.774 0.027 -4.555 1.00 0.00 H new ATOM 0 HE1 MET A 8 22.513 2.722 -6.414 1.00 0.00 H new ATOM 0 HE2 MET A 8 22.202 1.564 -5.099 1.00 0.00 H new ATOM 0 HE3 MET A 8 22.386 3.296 -4.735 1.00 0.00 H new ATOM 121 N LEU A 9 23.424 0.748 0.245 1.00 0.00 N ATOM 122 CA LEU A 9 23.906 0.849 1.639 1.00 0.00 C ATOM 123 C LEU A 9 23.838 -0.532 2.288 1.00 0.00 C ATOM 124 O LEU A 9 24.847 -1.112 2.627 1.00 0.00 O ATOM 125 CB LEU A 9 23.015 1.845 2.388 1.00 0.00 C ATOM 126 CG LEU A 9 23.790 3.140 2.663 1.00 0.00 C ATOM 127 CD1 LEU A 9 24.752 2.929 3.838 1.00 0.00 C ATOM 128 CD2 LEU A 9 24.582 3.551 1.414 1.00 0.00 C ATOM 0 H LEU A 9 22.633 1.350 0.018 1.00 0.00 H new ATOM 0 HA LEU A 9 24.938 1.198 1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 9 22.124 2.063 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 9 22.677 1.408 3.327 1.00 0.00 H new ATOM 0 HG LEU A 9 23.083 3.931 2.914 1.00 0.00 H new ATOM 0 HD11 LEU A 9 25.300 3.851 4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 9 24.185 2.652 4.727 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.455 2.133 3.594 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.130 4.471 1.617 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.285 2.760 1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.894 3.714 0.584 1.00 0.00 H new ATOM 140 N CYS A 10 22.664 -1.078 2.423 1.00 0.00 N ATOM 141 CA CYS A 10 22.530 -2.443 3.009 1.00 0.00 C ATOM 142 C CYS A 10 23.479 -3.405 2.296 1.00 0.00 C ATOM 143 O CYS A 10 24.162 -4.193 2.917 1.00 0.00 O ATOM 144 CB CYS A 10 21.093 -2.937 2.835 1.00 0.00 C ATOM 145 SG CYS A 10 20.103 -2.441 4.268 1.00 0.00 S ATOM 0 H CYS A 10 21.785 -0.637 2.152 1.00 0.00 H new ATOM 0 HA CYS A 10 22.779 -2.402 4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 10 20.663 -2.523 1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 10 21.081 -4.022 2.730 1.00 0.00 H new ATOM 0 HG CYS A 10 18.881 -2.860 4.117 1.00 0.00 H new ATOM 151 N LEU A 11 23.510 -3.363 0.996 1.00 0.00 N ATOM 152 CA LEU A 11 24.398 -4.289 0.238 1.00 0.00 C ATOM 153 C LEU A 11 25.857 -3.988 0.585 1.00 0.00 C ATOM 154 O LEU A 11 26.599 -4.844 1.022 1.00 0.00 O ATOM 155 CB LEU A 11 24.173 -4.083 -1.265 1.00 0.00 C ATOM 156 CG LEU A 11 22.998 -4.946 -1.740 1.00 0.00 C ATOM 157 CD1 LEU A 11 22.402 -4.352 -3.018 1.00 0.00 C ATOM 158 CD2 LEU A 11 23.492 -6.365 -2.032 1.00 0.00 C ATOM 0 H LEU A 11 22.958 -2.726 0.422 1.00 0.00 H new ATOM 0 HA LEU A 11 24.169 -5.321 0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 11 23.970 -3.032 -1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.076 -4.347 -1.816 1.00 0.00 H new ATOM 0 HG LEU A 11 22.237 -4.972 -0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.568 -4.969 -3.351 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.048 -3.340 -2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.165 -4.323 -3.796 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.657 -6.979 -2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 11 24.255 -6.332 -2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 11 23.916 -6.796 -1.125 1.00 0.00 H new ATOM 170 N LEU A 12 26.266 -2.773 0.409 1.00 0.00 N ATOM 171 CA LEU A 12 27.664 -2.390 0.733 1.00 0.00 C ATOM 172 C LEU A 12 27.896 -2.584 2.224 1.00 0.00 C ATOM 173 O LEU A 12 29.021 -2.626 2.690 1.00 0.00 O ATOM 174 CB LEU A 12 27.879 -0.912 0.396 1.00 0.00 C ATOM 175 CG LEU A 12 28.424 -0.771 -1.034 1.00 0.00 C ATOM 176 CD1 LEU A 12 27.382 -1.259 -2.045 1.00 0.00 C ATOM 177 CD2 LEU A 12 28.747 0.699 -1.317 1.00 0.00 C ATOM 0 H LEU A 12 25.686 -2.015 0.049 1.00 0.00 H new ATOM 0 HA LEU A 12 28.354 -3.007 0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.939 -0.369 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.577 -0.467 1.105 1.00 0.00 H new ATOM 0 HG LEU A 12 29.327 -1.374 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.778 -1.155 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.151 -2.307 -1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 12 26.474 -0.663 -1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.133 0.798 -2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 12 27.841 1.297 -1.214 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.496 1.050 -0.607 1.00 0.00 H new ATOM 189 N ASN A 13 26.840 -2.572 2.984 1.00 0.00 N ATOM 190 CA ASN A 13 26.978 -2.616 4.461 1.00 0.00 C ATOM 191 C ASN A 13 27.004 -4.051 4.931 1.00 0.00 C ATOM 192 O ASN A 13 27.920 -4.480 5.600 1.00 0.00 O ATOM 193 CB ASN A 13 25.792 -1.908 5.122 1.00 0.00 C ATOM 194 CG ASN A 13 26.035 -0.407 5.106 1.00 0.00 C ATOM 195 OD1 ASN A 13 26.784 0.079 4.172 1.00 0.00 O flip ATOM 196 ND2 ASN A 13 25.548 0.322 5.949 1.00 0.00 N flip ATOM 0 H ASN A 13 25.880 -2.533 2.641 1.00 0.00 H new ATOM 0 HA ASN A 13 27.906 -2.116 4.737 1.00 0.00 H new ATOM 0 HB2 ASN A 13 24.870 -2.145 4.592 1.00 0.00 H new ATOM 0 HB3 ASN A 13 25.669 -2.258 6.147 1.00 0.00 H new ATOM 0 HD21 ASN A 13 24.958 -0.070 6.683 1.00 0.00 H new ATOM 0 HD22 ASN A 13 25.730 1.325 5.922 1.00 0.00 H new ATOM 203 N SER A 14 25.953 -4.761 4.697 1.00 0.00 N ATOM 204 CA SER A 14 25.857 -6.119 5.262 1.00 0.00 C ATOM 205 C SER A 14 27.071 -6.917 4.813 1.00 0.00 C ATOM 206 O SER A 14 27.506 -7.851 5.460 1.00 0.00 O ATOM 207 CB SER A 14 24.575 -6.796 4.777 1.00 0.00 C ATOM 208 OG SER A 14 24.384 -6.521 3.391 1.00 0.00 O ATOM 0 H SER A 14 25.154 -4.461 4.138 1.00 0.00 H new ATOM 0 HA SER A 14 25.830 -6.068 6.350 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.636 -7.872 4.940 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.722 -6.435 5.351 1.00 0.00 H new ATOM 0 HG SER A 14 23.861 -5.699 3.290 1.00 0.00 H new ATOM 214 N THR A 15 27.595 -6.549 3.689 1.00 0.00 N ATOM 215 CA THR A 15 28.760 -7.253 3.119 1.00 0.00 C ATOM 216 C THR A 15 30.026 -6.847 3.864 1.00 0.00 C ATOM 217 O THR A 15 30.611 -7.622 4.598 1.00 0.00 O ATOM 218 CB THR A 15 28.865 -6.836 1.657 1.00 0.00 C ATOM 219 OG1 THR A 15 28.910 -5.413 1.576 1.00 0.00 O ATOM 220 CG2 THR A 15 27.638 -7.344 0.916 1.00 0.00 C ATOM 0 H THR A 15 27.255 -5.769 3.127 1.00 0.00 H new ATOM 0 HA THR A 15 28.643 -8.333 3.208 1.00 0.00 H new ATOM 0 HB THR A 15 29.768 -7.254 1.213 1.00 0.00 H new ATOM 0 HG1 THR A 15 28.143 -5.090 1.058 1.00 0.00 H new ATOM 0 HG21 THR A 15 27.700 -7.053 -0.133 1.00 0.00 H new ATOM 0 HG22 THR A 15 27.593 -8.431 0.989 1.00 0.00 H new ATOM 0 HG23 THR A 15 26.741 -6.913 1.360 1.00 0.00 H new ATOM 228 N VAL A 16 30.513 -5.676 3.590 1.00 0.00 N ATOM 229 CA VAL A 16 31.809 -5.258 4.176 1.00 0.00 C ATOM 230 C VAL A 16 31.728 -3.806 4.606 1.00 0.00 C ATOM 231 O VAL A 16 32.131 -2.910 3.882 1.00 0.00 O ATOM 232 CB VAL A 16 32.914 -5.397 3.126 1.00 0.00 C ATOM 233 CG1 VAL A 16 34.143 -6.065 3.747 1.00 0.00 C ATOM 234 CG2 VAL A 16 32.427 -6.245 1.945 1.00 0.00 C ATOM 0 H VAL A 16 30.068 -4.987 2.983 1.00 0.00 H new ATOM 0 HA VAL A 16 32.031 -5.889 5.037 1.00 0.00 H new ATOM 0 HB VAL A 16 33.176 -4.401 2.770 1.00 0.00 H new ATOM 0 HG11 VAL A 16 34.925 -6.160 2.994 1.00 0.00 H new ATOM 0 HG12 VAL A 16 34.509 -5.457 4.574 1.00 0.00 H new ATOM 0 HG13 VAL A 16 33.872 -7.054 4.116 1.00 0.00 H new ATOM 0 HG21 VAL A 16 33.225 -6.334 1.208 1.00 0.00 H new ATOM 0 HG22 VAL A 16 32.149 -7.237 2.300 1.00 0.00 H new ATOM 0 HG23 VAL A 16 31.561 -5.767 1.487 1.00 0.00 H new ATOM 244 N ASN A 17 31.238 -3.545 5.775 1.00 0.00 N ATOM 245 CA ASN A 17 31.193 -2.122 6.204 1.00 0.00 C ATOM 246 C ASN A 17 31.093 -1.943 7.714 1.00 0.00 C ATOM 247 O ASN A 17 31.774 -1.103 8.261 1.00 0.00 O ATOM 248 CB ASN A 17 30.027 -1.427 5.519 1.00 0.00 C ATOM 249 CG ASN A 17 30.541 -0.159 4.868 1.00 0.00 C ATOM 250 OD1 ASN A 17 30.070 0.244 3.822 1.00 0.00 O ATOM 251 ND2 ASN A 17 31.528 0.464 5.427 1.00 0.00 N ATOM 0 H ASN A 17 30.875 -4.229 6.439 1.00 0.00 H new ATOM 0 HA ASN A 17 32.140 -1.671 5.907 1.00 0.00 H new ATOM 0 HB2 ASN A 17 29.581 -2.083 4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 17 29.247 -1.192 6.243 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.917 1.300 4.990 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.917 0.119 6.305 1.00 0.00 H new ATOM 258 N PRO A 18 30.244 -2.659 8.387 1.00 0.00 N ATOM 259 CA PRO A 18 30.062 -2.468 9.848 1.00 0.00 C ATOM 260 C PRO A 18 31.339 -2.820 10.605 1.00 0.00 C ATOM 261 O PRO A 18 31.299 -3.322 11.713 1.00 0.00 O ATOM 262 CB PRO A 18 28.926 -3.415 10.242 1.00 0.00 C ATOM 263 CG PRO A 18 28.415 -4.043 8.984 1.00 0.00 C ATOM 264 CD PRO A 18 29.387 -3.714 7.850 1.00 0.00 C ATOM 0 HA PRO A 18 29.832 -1.431 10.092 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.284 -4.177 10.934 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.130 -2.870 10.750 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.328 -5.122 9.107 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.419 -3.667 8.750 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.970 -4.589 7.562 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.856 -3.378 6.959 1.00 0.00 H new ATOM 272 N ILE A 19 32.472 -2.585 10.002 1.00 0.00 N ATOM 273 CA ILE A 19 33.746 -2.936 10.666 1.00 0.00 C ATOM 274 C ILE A 19 34.754 -1.793 10.528 1.00 0.00 C ATOM 275 O ILE A 19 35.375 -1.389 11.492 1.00 0.00 O ATOM 276 CB ILE A 19 34.333 -4.211 10.041 1.00 0.00 C ATOM 277 CG1 ILE A 19 33.226 -5.253 9.823 1.00 0.00 C ATOM 278 CG2 ILE A 19 35.390 -4.797 10.980 1.00 0.00 C ATOM 279 CD1 ILE A 19 32.760 -5.218 8.366 1.00 0.00 C ATOM 0 H ILE A 19 32.564 -2.164 9.077 1.00 0.00 H new ATOM 0 HA ILE A 19 33.546 -3.109 11.723 1.00 0.00 H new ATOM 0 HB ILE A 19 34.783 -3.958 9.081 1.00 0.00 H new ATOM 0 HG12 ILE A 19 33.596 -6.248 10.072 1.00 0.00 H new ATOM 0 HG13 ILE A 19 32.386 -5.050 10.488 1.00 0.00 H new ATOM 0 HG21 ILE A 19 35.808 -5.702 10.538 1.00 0.00 H new ATOM 0 HG22 ILE A 19 36.185 -4.067 11.133 1.00 0.00 H new ATOM 0 HG23 ILE A 19 34.931 -5.040 11.938 1.00 0.00 H new ATOM 0 HD11 ILE A 19 31.975 -5.959 8.217 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.372 -4.227 8.132 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.601 -5.443 7.710 1.00 0.00 H new ATOM 291 N ILE A 20 35.028 -1.364 9.326 1.00 0.00 N ATOM 292 CA ILE A 20 36.118 -0.365 9.136 1.00 0.00 C ATOM 293 C ILE A 20 35.712 0.700 8.110 1.00 0.00 C ATOM 294 O ILE A 20 35.638 1.868 8.428 1.00 0.00 O ATOM 295 CB ILE A 20 37.387 -1.097 8.673 1.00 0.00 C ATOM 296 CG1 ILE A 20 37.051 -2.031 7.496 1.00 0.00 C ATOM 297 CG2 ILE A 20 37.950 -1.918 9.839 1.00 0.00 C ATOM 298 CD1 ILE A 20 37.706 -3.404 7.693 1.00 0.00 C ATOM 0 H ILE A 20 34.549 -1.659 8.475 1.00 0.00 H new ATOM 0 HA ILE A 20 36.309 0.142 10.082 1.00 0.00 H new ATOM 0 HB ILE A 20 38.129 -0.368 8.347 1.00 0.00 H new ATOM 0 HG12 ILE A 20 35.970 -2.146 7.413 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.397 -1.587 6.562 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.851 -2.439 9.515 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.193 -1.253 10.668 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.206 -2.646 10.164 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.457 -4.050 6.851 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.788 -3.286 7.752 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.339 -3.853 8.616 1.00 0.00 H new ATOM 310 N TYR A 21 35.502 0.332 6.872 1.00 0.00 N ATOM 311 CA TYR A 21 35.173 1.369 5.840 1.00 0.00 C ATOM 312 C TYR A 21 33.766 1.930 6.078 1.00 0.00 C ATOM 313 O TYR A 21 33.051 2.210 5.137 1.00 0.00 O ATOM 314 CB TYR A 21 35.236 0.780 4.422 1.00 0.00 C ATOM 315 CG TYR A 21 35.988 -0.528 4.409 1.00 0.00 C ATOM 316 CD1 TYR A 21 37.381 -0.532 4.270 1.00 0.00 C ATOM 317 CD2 TYR A 21 35.290 -1.739 4.506 1.00 0.00 C ATOM 318 CE1 TYR A 21 38.078 -1.745 4.235 1.00 0.00 C ATOM 319 CE2 TYR A 21 35.986 -2.952 4.466 1.00 0.00 C ATOM 320 CZ TYR A 21 37.381 -2.955 4.330 1.00 0.00 C ATOM 321 OH TYR A 21 38.068 -4.149 4.287 1.00 0.00 O ATOM 0 H TYR A 21 35.543 -0.628 6.531 1.00 0.00 H new ATOM 0 HA TYR A 21 35.912 2.166 5.929 1.00 0.00 H new ATOM 0 HB2 TYR A 21 34.225 0.626 4.044 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.722 1.489 3.752 1.00 0.00 H new ATOM 0 HD1 TYR A 21 37.918 0.402 4.190 1.00 0.00 H new ATOM 0 HD2 TYR A 21 34.215 -1.736 4.612 1.00 0.00 H new ATOM 0 HE1 TYR A 21 39.153 -1.747 4.135 1.00 0.00 H new ATOM 0 HE2 TYR A 21 35.449 -3.886 4.540 1.00 0.00 H new ATOM 0 HH TYR A 21 37.436 -4.893 4.367 1.00 0.00 H new ATOM 331 N ALA A 22 33.350 2.046 7.315 1.00 0.00 N ATOM 332 CA ALA A 22 31.969 2.533 7.627 1.00 0.00 C ATOM 333 C ALA A 22 31.635 3.790 6.814 1.00 0.00 C ATOM 334 O ALA A 22 31.705 4.898 7.314 1.00 0.00 O ATOM 335 CB ALA A 22 31.877 2.858 9.120 1.00 0.00 C ATOM 0 H ALA A 22 33.916 1.821 8.133 1.00 0.00 H new ATOM 0 HA ALA A 22 31.256 1.751 7.365 1.00 0.00 H new ATOM 0 HB1 ALA A 22 30.873 3.213 9.354 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.089 1.961 9.701 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.603 3.632 9.369 1.00 0.00 H new ATOM 341 N LEU A 23 31.224 3.616 5.584 1.00 0.00 N ATOM 342 CA LEU A 23 30.828 4.774 4.727 1.00 0.00 C ATOM 343 C LEU A 23 32.010 5.732 4.545 1.00 0.00 C ATOM 344 O LEU A 23 32.495 5.925 3.447 1.00 0.00 O ATOM 345 CB LEU A 23 29.655 5.515 5.378 1.00 0.00 C ATOM 346 CG LEU A 23 28.532 4.519 5.696 1.00 0.00 C ATOM 347 CD1 LEU A 23 28.298 4.470 7.206 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.242 4.961 4.998 1.00 0.00 C ATOM 0 H LEU A 23 31.145 2.706 5.130 1.00 0.00 H new ATOM 0 HA LEU A 23 30.526 4.403 3.748 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.986 6.010 6.291 1.00 0.00 H new ATOM 0 HB3 LEU A 23 29.287 6.293 4.709 1.00 0.00 H new ATOM 0 HG LEU A 23 28.820 3.529 5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 23 27.500 3.762 7.428 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.213 4.153 7.706 1.00 0.00 H new ATOM 0 HD13 LEU A 23 28.014 5.460 7.562 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.445 4.253 5.224 1.00 0.00 H new ATOM 0 HD22 LEU A 23 26.958 5.952 5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 23 27.404 4.993 3.921 1.00 0.00 H new ATOM 360 N ARG A 24 32.447 6.352 5.606 1.00 0.00 N ATOM 361 CA ARG A 24 33.566 7.340 5.525 1.00 0.00 C ATOM 362 C ARG A 24 34.632 6.866 4.537 1.00 0.00 C ATOM 363 O ARG A 24 35.005 7.581 3.624 1.00 0.00 O ATOM 364 CB ARG A 24 34.198 7.510 6.913 1.00 0.00 C ATOM 365 CG ARG A 24 34.587 6.139 7.482 1.00 0.00 C ATOM 366 CD ARG A 24 34.515 6.163 9.012 1.00 0.00 C ATOM 367 NE ARG A 24 35.676 5.402 9.556 1.00 0.00 N ATOM 368 CZ ARG A 24 35.547 4.648 10.616 1.00 0.00 C ATOM 369 NH1 ARG A 24 34.408 4.593 11.252 1.00 0.00 N ATOM 370 NH2 ARG A 24 36.569 3.963 11.045 1.00 0.00 N ATOM 0 H ARG A 24 32.070 6.215 6.544 1.00 0.00 H new ATOM 0 HA ARG A 24 33.166 8.293 5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 24 35.079 8.148 6.845 1.00 0.00 H new ATOM 0 HB3 ARG A 24 33.496 8.006 7.583 1.00 0.00 H new ATOM 0 HG2 ARG A 24 33.919 5.372 7.091 1.00 0.00 H new ATOM 0 HG3 ARG A 24 35.595 5.877 7.162 1.00 0.00 H new ATOM 0 HD2 ARG A 24 34.533 7.191 9.375 1.00 0.00 H new ATOM 0 HD3 ARG A 24 33.579 5.720 9.353 1.00 0.00 H new ATOM 0 HE ARG A 24 36.583 5.471 9.095 1.00 0.00 H new ATOM 0 HH11 ARG A 24 33.613 5.140 10.922 1.00 0.00 H new ATOM 0 HH12 ARG A 24 34.313 4.003 12.079 1.00 0.00 H new ATOM 0 HH21 ARG A 24 37.462 4.017 10.554 1.00 0.00 H new ATOM 0 HH22 ARG A 24 36.476 3.372 11.871 1.00 0.00 H new ATOM 384 N SER A 25 35.170 5.698 4.743 1.00 0.00 N ATOM 385 CA SER A 25 36.262 5.216 3.858 1.00 0.00 C ATOM 386 C SER A 25 35.718 4.192 2.860 1.00 0.00 C ATOM 387 O SER A 25 36.468 3.585 2.123 1.00 0.00 O ATOM 388 CB SER A 25 37.360 4.573 4.710 1.00 0.00 C ATOM 389 OG SER A 25 36.800 4.118 5.943 1.00 0.00 O ATOM 0 H SER A 25 34.899 5.056 5.488 1.00 0.00 H new ATOM 0 HA SER A 25 36.674 6.061 3.306 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.810 3.738 4.173 1.00 0.00 H new ATOM 0 HB3 SER A 25 38.155 5.294 4.903 1.00 0.00 H new ATOM 0 HG SER A 25 37.502 3.705 6.488 1.00 0.00 H new ATOM 395 N LYS A 26 34.421 4.021 2.787 1.00 0.00 N ATOM 396 CA LYS A 26 33.871 3.069 1.780 1.00 0.00 C ATOM 397 C LYS A 26 34.397 3.479 0.411 1.00 0.00 C ATOM 398 O LYS A 26 34.932 2.677 -0.331 1.00 0.00 O ATOM 399 CB LYS A 26 32.339 3.115 1.768 1.00 0.00 C ATOM 400 CG LYS A 26 31.768 1.757 2.199 1.00 0.00 C ATOM 401 CD LYS A 26 32.279 0.646 1.275 1.00 0.00 C ATOM 402 CE LYS A 26 32.531 -0.617 2.106 1.00 0.00 C ATOM 403 NZ LYS A 26 31.244 -1.335 2.320 1.00 0.00 N ATOM 0 H LYS A 26 33.731 4.492 3.372 1.00 0.00 H new ATOM 0 HA LYS A 26 34.180 2.054 2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.985 3.897 2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.983 3.368 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.056 1.544 3.228 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.679 1.788 2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.549 0.442 0.492 1.00 0.00 H new ATOM 0 HD3 LYS A 26 33.198 0.961 0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.241 -1.266 1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.976 -0.352 3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 31.377 -2.082 3.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.523 -0.664 2.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.932 -1.762 1.425 1.00 0.00 H new ATOM 417 N ASP A 27 34.329 4.747 0.121 1.00 0.00 N ATOM 418 CA ASP A 27 34.914 5.263 -1.146 1.00 0.00 C ATOM 419 C ASP A 27 36.352 4.766 -1.252 1.00 0.00 C ATOM 420 O ASP A 27 36.708 4.025 -2.149 1.00 0.00 O ATOM 421 CB ASP A 27 34.908 6.792 -1.104 1.00 0.00 C ATOM 422 CG ASP A 27 35.995 7.344 -2.022 1.00 0.00 C ATOM 423 OD1 ASP A 27 35.858 7.213 -3.223 1.00 0.00 O ATOM 424 OD2 ASP A 27 36.947 7.898 -1.507 1.00 0.00 O ATOM 0 H ASP A 27 33.890 5.453 0.712 1.00 0.00 H new ATOM 0 HA ASP A 27 34.336 4.917 -2.003 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.933 7.169 -1.414 1.00 0.00 H new ATOM 0 HB3 ASP A 27 35.073 7.137 -0.083 1.00 0.00 H new ATOM 429 N LEU A 28 37.169 5.148 -0.311 1.00 0.00 N ATOM 430 CA LEU A 28 38.583 4.695 -0.308 1.00 0.00 C ATOM 431 C LEU A 28 38.646 3.186 -0.055 1.00 0.00 C ATOM 432 O LEU A 28 39.704 2.638 0.153 1.00 0.00 O ATOM 433 CB LEU A 28 39.355 5.438 0.790 1.00 0.00 C ATOM 434 CG LEU A 28 40.851 5.475 0.447 1.00 0.00 C ATOM 435 CD1 LEU A 28 41.067 6.241 -0.863 1.00 0.00 C ATOM 436 CD2 LEU A 28 41.614 6.178 1.574 1.00 0.00 C ATOM 0 H LEU A 28 36.913 5.761 0.463 1.00 0.00 H new ATOM 0 HA LEU A 28 39.033 4.911 -1.277 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.972 6.453 0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 28 39.206 4.943 1.750 1.00 0.00 H new ATOM 0 HG LEU A 28 41.217 4.455 0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 28 42.131 6.263 -1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 28 40.526 5.744 -1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 28 40.698 7.261 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 28 42.677 6.205 1.332 1.00 0.00 H new ATOM 0 HD22 LEU A 28 41.241 7.196 1.686 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.468 5.634 2.507 1.00 0.00 H new ATOM 448 N ARG A 29 37.546 2.493 -0.153 1.00 0.00 N ATOM 449 CA ARG A 29 37.593 1.012 -0.013 1.00 0.00 C ATOM 450 C ARG A 29 37.640 0.408 -1.405 1.00 0.00 C ATOM 451 O ARG A 29 38.599 -0.232 -1.783 1.00 0.00 O ATOM 452 CB ARG A 29 36.340 0.514 0.710 1.00 0.00 C ATOM 453 CG ARG A 29 36.600 -0.861 1.341 1.00 0.00 C ATOM 454 CD ARG A 29 36.573 -1.971 0.279 1.00 0.00 C ATOM 455 NE ARG A 29 37.266 -3.185 0.815 1.00 0.00 N ATOM 456 CZ ARG A 29 38.537 -3.140 1.134 1.00 0.00 C ATOM 457 NH1 ARG A 29 39.225 -2.048 0.925 1.00 0.00 N ATOM 458 NH2 ARG A 29 39.116 -4.191 1.646 1.00 0.00 N ATOM 0 H ARG A 29 36.620 2.886 -0.323 1.00 0.00 H new ATOM 0 HA ARG A 29 38.471 0.721 0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 29 36.050 1.227 1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.509 0.448 0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 29 37.568 -0.857 1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 29 35.847 -1.063 2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 29 35.543 -2.213 0.015 1.00 0.00 H new ATOM 0 HD3 ARG A 29 37.064 -1.630 -0.632 1.00 0.00 H new ATOM 0 HE ARG A 29 36.745 -4.054 0.933 1.00 0.00 H new ATOM 0 HH11 ARG A 29 38.773 -1.231 0.514 1.00 0.00 H new ATOM 0 HH12 ARG A 29 40.214 -2.013 1.173 1.00 0.00 H new ATOM 0 HH21 ARG A 29 38.580 -5.046 1.797 1.00 0.00 H new ATOM 0 HH22 ARG A 29 40.105 -4.158 1.895 1.00 0.00 H new ATOM 472 N HIS A 30 36.617 0.631 -2.177 1.00 0.00 N ATOM 473 CA HIS A 30 36.603 0.097 -3.559 1.00 0.00 C ATOM 474 C HIS A 30 37.448 1.011 -4.439 1.00 0.00 C ATOM 475 O HIS A 30 38.232 0.551 -5.241 1.00 0.00 O ATOM 476 CB HIS A 30 35.169 0.039 -4.081 1.00 0.00 C ATOM 477 CG HIS A 30 34.522 1.390 -3.939 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.498 2.311 -4.978 1.00 0.00 N ATOM 479 CD2 HIS A 30 33.871 1.992 -2.887 1.00 0.00 C ATOM 480 CE1 HIS A 30 33.850 3.404 -4.534 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.448 3.258 -3.270 1.00 0.00 N ATOM 0 H HIS A 30 35.789 1.162 -1.908 1.00 0.00 H new ATOM 0 HA HIS A 30 37.014 -0.912 -3.574 1.00 0.00 H new ATOM 0 HB2 HIS A 30 35.165 -0.269 -5.127 1.00 0.00 H new ATOM 0 HB3 HIS A 30 34.600 -0.707 -3.527 1.00 0.00 H new ATOM 0 HD1 HIS A 30 34.898 2.183 -5.907 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.713 1.549 -1.915 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.677 4.290 -5.127 1.00 0.00 H new ATOM 490 N ALA A 31 37.408 2.295 -4.197 1.00 0.00 N ATOM 491 CA ALA A 31 38.342 3.199 -4.921 1.00 0.00 C ATOM 492 C ALA A 31 39.758 2.789 -4.562 1.00 0.00 C ATOM 493 O ALA A 31 40.655 2.854 -5.367 1.00 0.00 O ATOM 494 CB ALA A 31 38.103 4.655 -4.510 1.00 0.00 C ATOM 0 H ALA A 31 36.777 2.750 -3.538 1.00 0.00 H new ATOM 0 HA ALA A 31 38.180 3.120 -5.996 1.00 0.00 H new ATOM 0 HB1 ALA A 31 38.794 5.303 -5.049 1.00 0.00 H new ATOM 0 HB2 ALA A 31 37.078 4.938 -4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.266 4.762 -3.438 1.00 0.00 H new ATOM 500 N PHE A 32 39.946 2.270 -3.387 1.00 0.00 N ATOM 501 CA PHE A 32 41.285 1.748 -3.025 1.00 0.00 C ATOM 502 C PHE A 32 41.502 0.420 -3.755 1.00 0.00 C ATOM 503 O PHE A 32 42.322 0.315 -4.643 1.00 0.00 O ATOM 504 CB PHE A 32 41.334 1.539 -1.511 1.00 0.00 C ATOM 505 CG PHE A 32 42.455 0.602 -1.114 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.743 1.103 -0.905 1.00 0.00 C ATOM 507 CD2 PHE A 32 42.200 -0.764 -0.941 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.780 0.239 -0.530 1.00 0.00 C ATOM 509 CE2 PHE A 32 43.235 -1.628 -0.566 1.00 0.00 C ATOM 510 CZ PHE A 32 44.525 -1.126 -0.361 1.00 0.00 C ATOM 0 H PHE A 32 39.232 2.185 -2.663 1.00 0.00 H new ATOM 0 HA PHE A 32 42.069 2.448 -3.314 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.469 2.500 -1.015 1.00 0.00 H new ATOM 0 HB3 PHE A 32 40.382 1.134 -1.168 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.939 2.157 -1.033 1.00 0.00 H new ATOM 0 HD2 PHE A 32 41.204 -1.151 -1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.776 0.626 -0.371 1.00 0.00 H new ATOM 0 HE2 PHE A 32 43.038 -2.682 -0.435 1.00 0.00 H new ATOM 0 HZ PHE A 32 45.324 -1.793 -0.072 1.00 0.00 H new ATOM 520 N ARG A 33 40.752 -0.584 -3.390 1.00 0.00 N ATOM 521 CA ARG A 33 40.874 -1.921 -4.043 1.00 0.00 C ATOM 522 C ARG A 33 41.008 -1.768 -5.548 1.00 0.00 C ATOM 523 O ARG A 33 41.679 -2.538 -6.205 1.00 0.00 O ATOM 524 CB ARG A 33 39.607 -2.734 -3.756 1.00 0.00 C ATOM 525 CG ARG A 33 39.675 -3.320 -2.350 1.00 0.00 C ATOM 526 CD ARG A 33 39.477 -4.837 -2.417 1.00 0.00 C ATOM 527 NE ARG A 33 40.353 -5.407 -3.484 1.00 0.00 N ATOM 528 CZ ARG A 33 40.177 -6.638 -3.893 1.00 0.00 C ATOM 529 NH1 ARG A 33 39.232 -7.373 -3.368 1.00 0.00 N ATOM 530 NH2 ARG A 33 40.942 -7.123 -4.833 1.00 0.00 N ATOM 0 H ARG A 33 40.047 -0.534 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 33 41.758 -2.423 -3.648 1.00 0.00 H new ATOM 0 HB2 ARG A 33 38.727 -2.098 -3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 33 39.504 -3.534 -4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 33 40.638 -3.088 -1.894 1.00 0.00 H new ATOM 0 HG3 ARG A 33 38.908 -2.870 -1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 33 39.717 -5.289 -1.455 1.00 0.00 H new ATOM 0 HD3 ARG A 33 38.433 -5.069 -2.626 1.00 0.00 H new ATOM 0 HE ARG A 33 41.091 -4.835 -3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 33 38.631 -6.987 -2.639 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.095 -8.332 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 33 41.673 -6.543 -5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 33 40.809 -8.082 -5.155 1.00 0.00 H new ATOM 544 N SER A 34 40.202 -0.931 -6.104 1.00 0.00 N ATOM 545 CA SER A 34 40.070 -0.888 -7.574 1.00 0.00 C ATOM 546 C SER A 34 41.023 0.150 -8.173 1.00 0.00 C ATOM 547 O SER A 34 41.094 0.312 -9.374 1.00 0.00 O ATOM 548 CB SER A 34 38.623 -0.534 -7.882 1.00 0.00 C ATOM 549 OG SER A 34 38.236 -1.131 -9.119 1.00 0.00 O ATOM 0 H SER A 34 39.619 -0.264 -5.598 1.00 0.00 H new ATOM 0 HA SER A 34 40.332 -1.851 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 34 37.974 -0.884 -7.079 1.00 0.00 H new ATOM 0 HB3 SER A 34 38.507 0.548 -7.937 1.00 0.00 H new ATOM 0 HG SER A 34 37.303 -0.903 -9.315 1.00 0.00 H new ATOM 555 N MET A 35 41.786 0.818 -7.356 1.00 0.00 N ATOM 556 CA MET A 35 42.772 1.803 -7.891 1.00 0.00 C ATOM 557 C MET A 35 44.069 1.659 -7.106 1.00 0.00 C ATOM 558 O MET A 35 45.115 1.360 -7.650 1.00 0.00 O ATOM 559 CB MET A 35 42.251 3.229 -7.703 1.00 0.00 C ATOM 560 CG MET A 35 40.917 3.416 -8.437 1.00 0.00 C ATOM 561 SD MET A 35 41.222 3.727 -10.196 1.00 0.00 S ATOM 562 CE MET A 35 42.235 5.216 -10.008 1.00 0.00 C ATOM 0 H MET A 35 41.772 0.726 -6.340 1.00 0.00 H new ATOM 0 HA MET A 35 42.931 1.614 -8.953 1.00 0.00 H new ATOM 0 HB2 MET A 35 42.121 3.438 -6.641 1.00 0.00 H new ATOM 0 HB3 MET A 35 42.983 3.943 -8.080 1.00 0.00 H new ATOM 0 HG2 MET A 35 40.298 2.527 -8.318 1.00 0.00 H new ATOM 0 HG3 MET A 35 40.365 4.249 -8.001 1.00 0.00 H new ATOM 0 HE1 MET A 35 42.032 5.900 -10.832 1.00 0.00 H new ATOM 0 HE2 MET A 35 41.994 5.703 -9.063 1.00 0.00 H new ATOM 0 HE3 MET A 35 43.290 4.942 -10.016 1.00 0.00 H new ATOM 572 N PHE A 36 43.991 1.871 -5.824 1.00 0.00 N ATOM 573 CA PHE A 36 45.194 1.756 -4.961 1.00 0.00 C ATOM 574 C PHE A 36 45.839 0.391 -5.178 1.00 0.00 C ATOM 575 O PHE A 36 45.256 -0.627 -4.859 1.00 0.00 O ATOM 576 CB PHE A 36 44.769 1.876 -3.500 1.00 0.00 C ATOM 577 CG PHE A 36 45.270 3.179 -2.924 1.00 0.00 C ATOM 578 CD1 PHE A 36 46.588 3.281 -2.463 1.00 0.00 C ATOM 579 CD2 PHE A 36 44.415 4.284 -2.847 1.00 0.00 C ATOM 580 CE1 PHE A 36 47.050 4.488 -1.927 1.00 0.00 C ATOM 581 CE2 PHE A 36 44.878 5.491 -2.312 1.00 0.00 C ATOM 582 CZ PHE A 36 46.195 5.593 -1.852 1.00 0.00 C ATOM 0 H PHE A 36 43.133 2.122 -5.332 1.00 0.00 H new ATOM 0 HA PHE A 36 45.904 2.544 -5.210 1.00 0.00 H new ATOM 0 HB2 PHE A 36 43.683 1.828 -3.423 1.00 0.00 H new ATOM 0 HB3 PHE A 36 45.166 1.038 -2.927 1.00 0.00 H new ATOM 0 HD1 PHE A 36 47.248 2.428 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 36 43.398 4.205 -3.201 1.00 0.00 H new ATOM 0 HE1 PHE A 36 48.067 4.567 -1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 36 44.218 6.344 -2.254 1.00 0.00 H new ATOM 0 HZ PHE A 36 46.552 6.525 -1.439 1.00 0.00 H new ATOM 592 N PRO A 37 47.050 0.363 -5.660 1.00 0.00 N ATOM 593 CA PRO A 37 47.808 -0.896 -5.847 1.00 0.00 C ATOM 594 C PRO A 37 48.577 -1.241 -4.586 1.00 0.00 C ATOM 595 O PRO A 37 48.798 -2.393 -4.273 1.00 0.00 O ATOM 596 CB PRO A 37 48.787 -0.526 -6.941 1.00 0.00 C ATOM 597 CG PRO A 37 49.156 0.867 -6.585 1.00 0.00 C ATOM 598 CD PRO A 37 47.860 1.521 -6.084 1.00 0.00 C ATOM 0 HA PRO A 37 47.174 -1.752 -6.079 1.00 0.00 H new ATOM 0 HB2 PRO A 37 49.654 -1.186 -6.949 1.00 0.00 H new ATOM 0 HB3 PRO A 37 48.332 -0.585 -7.930 1.00 0.00 H new ATOM 0 HG2 PRO A 37 49.927 0.884 -5.815 1.00 0.00 H new ATOM 0 HG3 PRO A 37 49.556 1.400 -7.448 1.00 0.00 H new ATOM 0 HD2 PRO A 37 48.047 2.208 -5.258 1.00 0.00 H new ATOM 0 HD3 PRO A 37 47.366 2.094 -6.869 1.00 0.00 H new ATOM 606 N SER A 38 49.055 -0.233 -3.900 1.00 0.00 N ATOM 607 CA SER A 38 49.883 -0.491 -2.704 1.00 0.00 C ATOM 608 C SER A 38 50.972 -1.485 -3.105 1.00 0.00 C ATOM 609 O SER A 38 51.223 -2.466 -2.429 1.00 0.00 O ATOM 610 CB SER A 38 48.976 -1.083 -1.637 1.00 0.00 C ATOM 611 OG SER A 38 48.274 -0.030 -0.984 1.00 0.00 O ATOM 0 H SER A 38 48.903 0.751 -4.123 1.00 0.00 H new ATOM 0 HA SER A 38 50.348 0.415 -2.316 1.00 0.00 H new ATOM 0 HB2 SER A 38 48.271 -1.781 -2.088 1.00 0.00 H new ATOM 0 HB3 SER A 38 49.565 -1.647 -0.914 1.00 0.00 H new ATOM 0 HG SER A 38 47.686 -0.406 -0.296 1.00 0.00 H new