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 13 ASN :FLIP amide:sc= -0.0449 F(o=-16!,f=-13) USER MOD Set 1.2: A 17 ASN : amide:sc= -13.5! C(o=-13!,f=-27!) USER MOD Set 1.3: A 26 LYS NZ :NH3+ -174:sc= 0.303! (180deg=0.548) USER MOD Single : A 1 THR N :NH3+ 161:sc= 0.139 (180deg=-0.0936) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 7 SER OG : rot 100:sc= 0.939 USER MOD Single : A 8 MET CE :methyl -151:sc= -0.152 (180deg=-1.09) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 85:sc= 0.966 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.614 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 153:sc= 0.378 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -4.53! C(o=-6.3!,f=-4.5!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -149:sc= -0.328 (180deg=-1.45!) USER MOD Single : A 38 SER OG : rot 180:sc= -0.188 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 16.599 8.840 -6.681 1.00 0.00 N ATOM 2 CA THR A 1 17.187 7.478 -6.644 1.00 0.00 C ATOM 3 C THR A 1 17.487 7.080 -5.193 1.00 0.00 C ATOM 4 O THR A 1 18.176 6.107 -4.940 1.00 0.00 O ATOM 5 CB THR A 1 18.481 7.476 -7.467 1.00 0.00 C ATOM 6 OG1 THR A 1 18.514 8.639 -8.289 1.00 0.00 O ATOM 7 CG2 THR A 1 18.533 6.228 -8.353 1.00 0.00 C ATOM 0 H1 THR A 1 16.693 9.233 -7.639 1.00 0.00 H new ATOM 0 H2 THR A 1 15.592 8.791 -6.425 1.00 0.00 H new ATOM 0 H3 THR A 1 17.099 9.452 -6.005 1.00 0.00 H new ATOM 0 HA THR A 1 16.484 6.759 -7.064 1.00 0.00 H new ATOM 0 HB THR A 1 19.338 7.473 -6.793 1.00 0.00 H new ATOM 0 HG1 THR A 1 19.340 8.644 -8.816 1.00 0.00 H new ATOM 0 HG21 THR A 1 19.455 6.233 -8.935 1.00 0.00 H new ATOM 0 HG22 THR A 1 18.504 5.336 -7.727 1.00 0.00 H new ATOM 0 HG23 THR A 1 17.678 6.225 -9.028 1.00 0.00 H new ATOM 17 N VAL A 2 16.962 7.803 -4.235 1.00 0.00 N ATOM 18 CA VAL A 2 17.206 7.449 -2.808 1.00 0.00 C ATOM 19 C VAL A 2 16.910 5.962 -2.603 1.00 0.00 C ATOM 20 O VAL A 2 17.542 5.298 -1.804 1.00 0.00 O ATOM 21 CB VAL A 2 16.293 8.297 -1.911 1.00 0.00 C ATOM 22 CG1 VAL A 2 16.645 8.061 -0.441 1.00 0.00 C ATOM 23 CG2 VAL A 2 16.491 9.781 -2.239 1.00 0.00 C ATOM 0 H VAL A 2 16.375 8.624 -4.383 1.00 0.00 H new ATOM 0 HA VAL A 2 18.245 7.648 -2.547 1.00 0.00 H new ATOM 0 HB VAL A 2 15.256 8.012 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.994 8.665 0.191 1.00 0.00 H new ATOM 0 HG12 VAL A 2 16.509 7.007 -0.199 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.683 8.342 -0.266 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.843 10.384 -1.603 1.00 0.00 H new ATOM 0 HG22 VAL A 2 17.531 10.057 -2.063 1.00 0.00 H new ATOM 0 HG23 VAL A 2 16.240 9.959 -3.285 1.00 0.00 H new ATOM 33 N PHE A 3 15.977 5.425 -3.345 1.00 0.00 N ATOM 34 CA PHE A 3 15.671 3.972 -3.218 1.00 0.00 C ATOM 35 C PHE A 3 16.946 3.171 -3.501 1.00 0.00 C ATOM 36 O PHE A 3 17.251 2.208 -2.823 1.00 0.00 O ATOM 37 CB PHE A 3 14.569 3.578 -4.220 1.00 0.00 C ATOM 38 CG PHE A 3 15.190 3.135 -5.530 1.00 0.00 C ATOM 39 CD1 PHE A 3 15.550 4.087 -6.491 1.00 0.00 C ATOM 40 CD2 PHE A 3 15.409 1.773 -5.780 1.00 0.00 C ATOM 41 CE1 PHE A 3 16.125 3.682 -7.701 1.00 0.00 C ATOM 42 CE2 PHE A 3 15.984 1.367 -6.991 1.00 0.00 C ATOM 43 CZ PHE A 3 16.343 2.321 -7.951 1.00 0.00 C ATOM 0 H PHE A 3 15.416 5.929 -4.031 1.00 0.00 H new ATOM 0 HA PHE A 3 15.318 3.757 -2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 3 13.961 2.773 -3.806 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.904 4.424 -4.392 1.00 0.00 H new ATOM 0 HD1 PHE A 3 15.384 5.137 -6.298 1.00 0.00 H new ATOM 0 HD2 PHE A 3 15.134 1.037 -5.039 1.00 0.00 H new ATOM 0 HE1 PHE A 3 16.400 4.418 -8.442 1.00 0.00 H new ATOM 0 HE2 PHE A 3 16.151 0.318 -7.184 1.00 0.00 H new ATOM 0 HZ PHE A 3 16.788 2.008 -8.884 1.00 0.00 H new ATOM 53 N ALA A 4 17.691 3.563 -4.502 1.00 0.00 N ATOM 54 CA ALA A 4 18.944 2.830 -4.840 1.00 0.00 C ATOM 55 C ALA A 4 19.925 2.980 -3.684 1.00 0.00 C ATOM 56 O ALA A 4 20.511 2.018 -3.224 1.00 0.00 O ATOM 57 CB ALA A 4 19.563 3.416 -6.112 1.00 0.00 C ATOM 0 H ALA A 4 17.483 4.362 -5.101 1.00 0.00 H new ATOM 0 HA ALA A 4 18.719 1.777 -5.008 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.478 2.876 -6.353 1.00 0.00 H new ATOM 0 HB2 ALA A 4 18.857 3.321 -6.937 1.00 0.00 H new ATOM 0 HB3 ALA A 4 19.795 4.469 -5.952 1.00 0.00 H new ATOM 63 N PHE A 5 20.074 4.177 -3.190 1.00 0.00 N ATOM 64 CA PHE A 5 20.980 4.404 -2.032 1.00 0.00 C ATOM 65 C PHE A 5 20.493 3.567 -0.854 1.00 0.00 C ATOM 66 O PHE A 5 21.208 2.733 -0.349 1.00 0.00 O ATOM 67 CB PHE A 5 20.978 5.891 -1.651 1.00 0.00 C ATOM 68 CG PHE A 5 22.401 6.350 -1.424 1.00 0.00 C ATOM 69 CD1 PHE A 5 23.234 6.605 -2.520 1.00 0.00 C ATOM 70 CD2 PHE A 5 22.889 6.516 -0.120 1.00 0.00 C ATOM 71 CE1 PHE A 5 24.553 7.027 -2.314 1.00 0.00 C ATOM 72 CE2 PHE A 5 24.209 6.938 0.083 1.00 0.00 C ATOM 73 CZ PHE A 5 25.040 7.193 -1.013 1.00 0.00 C ATOM 0 H PHE A 5 19.604 5.012 -3.541 1.00 0.00 H new ATOM 0 HA PHE A 5 21.996 4.112 -2.297 1.00 0.00 H new ATOM 0 HB2 PHE A 5 20.515 6.481 -2.443 1.00 0.00 H new ATOM 0 HB3 PHE A 5 20.385 6.047 -0.750 1.00 0.00 H new ATOM 0 HD1 PHE A 5 22.859 6.476 -3.525 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.248 6.319 0.727 1.00 0.00 H new ATOM 0 HE1 PHE A 5 25.195 7.224 -3.160 1.00 0.00 H new ATOM 0 HE2 PHE A 5 24.586 7.067 1.087 1.00 0.00 H new ATOM 0 HZ PHE A 5 26.058 7.518 -0.855 1.00 0.00 H new ATOM 83 N ALA A 6 19.278 3.767 -0.431 1.00 0.00 N ATOM 84 CA ALA A 6 18.738 2.966 0.705 1.00 0.00 C ATOM 85 C ALA A 6 18.961 1.478 0.429 1.00 0.00 C ATOM 86 O ALA A 6 19.293 0.714 1.317 1.00 0.00 O ATOM 87 CB ALA A 6 17.240 3.237 0.853 1.00 0.00 C ATOM 0 H ALA A 6 18.632 4.452 -0.823 1.00 0.00 H new ATOM 0 HA ALA A 6 19.251 3.247 1.625 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.845 2.652 1.683 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.080 4.297 1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.727 2.955 -0.066 1.00 0.00 H new ATOM 93 N SER A 7 18.775 1.064 -0.791 1.00 0.00 N ATOM 94 CA SER A 7 18.967 -0.372 -1.132 1.00 0.00 C ATOM 95 C SER A 7 20.438 -0.744 -0.956 1.00 0.00 C ATOM 96 O SER A 7 20.780 -1.614 -0.177 1.00 0.00 O ATOM 97 CB SER A 7 18.554 -0.606 -2.584 1.00 0.00 C ATOM 98 OG SER A 7 17.211 -0.169 -2.766 1.00 0.00 O ATOM 0 H SER A 7 18.497 1.660 -1.570 1.00 0.00 H new ATOM 0 HA SER A 7 18.355 -0.989 -0.474 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.220 -0.064 -3.256 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.642 -1.663 -2.834 1.00 0.00 H new ATOM 0 HG SER A 7 17.209 0.719 -3.182 1.00 0.00 H new ATOM 104 N MET A 8 21.310 -0.093 -1.677 1.00 0.00 N ATOM 105 CA MET A 8 22.759 -0.409 -1.559 1.00 0.00 C ATOM 106 C MET A 8 23.190 -0.243 -0.108 1.00 0.00 C ATOM 107 O MET A 8 23.884 -1.070 0.441 1.00 0.00 O ATOM 108 CB MET A 8 23.563 0.547 -2.438 1.00 0.00 C ATOM 109 CG MET A 8 23.935 -0.161 -3.740 1.00 0.00 C ATOM 110 SD MET A 8 24.897 0.961 -4.786 1.00 0.00 S ATOM 111 CE MET A 8 23.573 2.140 -5.159 1.00 0.00 C ATOM 0 H MET A 8 21.080 0.645 -2.343 1.00 0.00 H new ATOM 0 HA MET A 8 22.937 -1.435 -1.882 1.00 0.00 H new ATOM 0 HB2 MET A 8 22.979 1.442 -2.651 1.00 0.00 H new ATOM 0 HB3 MET A 8 24.463 0.870 -1.916 1.00 0.00 H new ATOM 0 HG2 MET A 8 24.513 -1.060 -3.525 1.00 0.00 H new ATOM 0 HG3 MET A 8 23.033 -0.479 -4.263 1.00 0.00 H new ATOM 0 HE1 MET A 8 23.753 2.592 -6.134 1.00 0.00 H new ATOM 0 HE2 MET A 8 22.615 1.620 -5.171 1.00 0.00 H new ATOM 0 HE3 MET A 8 23.553 2.918 -4.396 1.00 0.00 H new ATOM 121 N LEU A 9 22.773 0.820 0.511 1.00 0.00 N ATOM 122 CA LEU A 9 23.136 1.062 1.933 1.00 0.00 C ATOM 123 C LEU A 9 22.930 -0.226 2.732 1.00 0.00 C ATOM 124 O LEU A 9 23.868 -0.809 3.242 1.00 0.00 O ATOM 125 CB LEU A 9 22.237 2.168 2.497 1.00 0.00 C ATOM 126 CG LEU A 9 23.099 3.339 2.980 1.00 0.00 C ATOM 127 CD1 LEU A 9 22.207 4.549 3.266 1.00 0.00 C ATOM 128 CD2 LEU A 9 23.836 2.945 4.266 1.00 0.00 C ATOM 0 H LEU A 9 22.189 1.542 0.089 1.00 0.00 H new ATOM 0 HA LEU A 9 24.180 1.368 2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 9 21.540 2.509 1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.640 1.779 3.322 1.00 0.00 H new ATOM 0 HG LEU A 9 23.824 3.590 2.206 1.00 0.00 H new ATOM 0 HD11 LEU A 9 22.822 5.381 3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 9 21.682 4.837 2.355 1.00 0.00 H new ATOM 0 HD13 LEU A 9 21.481 4.292 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.448 3.781 4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.110 2.690 5.038 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.475 2.084 4.070 1.00 0.00 H new ATOM 140 N CYS A 10 21.707 -0.665 2.848 1.00 0.00 N ATOM 141 CA CYS A 10 21.424 -1.906 3.625 1.00 0.00 C ATOM 142 C CYS A 10 22.159 -3.091 2.993 1.00 0.00 C ATOM 143 O CYS A 10 22.821 -3.856 3.670 1.00 0.00 O ATOM 144 CB CYS A 10 19.915 -2.178 3.620 1.00 0.00 C ATOM 145 SG CYS A 10 19.195 -1.608 5.180 1.00 0.00 S ATOM 0 H CYS A 10 20.888 -0.216 2.437 1.00 0.00 H new ATOM 0 HA CYS A 10 21.768 -1.775 4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.445 -1.665 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 10 19.727 -3.244 3.488 1.00 0.00 H new ATOM 0 HG CYS A 10 17.915 -1.836 5.176 1.00 0.00 H new ATOM 151 N LEU A 11 22.003 -3.283 1.711 1.00 0.00 N ATOM 152 CA LEU A 11 22.643 -4.457 1.043 1.00 0.00 C ATOM 153 C LEU A 11 24.146 -4.463 1.334 1.00 0.00 C ATOM 154 O LEU A 11 24.672 -5.385 1.925 1.00 0.00 O ATOM 155 CB LEU A 11 22.420 -4.370 -0.473 1.00 0.00 C ATOM 156 CG LEU A 11 21.216 -5.236 -0.870 1.00 0.00 C ATOM 157 CD1 LEU A 11 19.988 -4.851 -0.037 1.00 0.00 C ATOM 158 CD2 LEU A 11 20.903 -5.023 -2.351 1.00 0.00 C ATOM 0 H LEU A 11 21.460 -2.678 1.095 1.00 0.00 H new ATOM 0 HA LEU A 11 22.196 -5.374 1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.248 -3.334 -0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 11 23.312 -4.706 -1.001 1.00 0.00 H new ATOM 0 HG LEU A 11 21.459 -6.283 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.141 -5.472 -0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.203 -5.004 1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 11 19.745 -3.803 -0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.048 -5.637 -2.634 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.669 -3.973 -2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.768 -5.307 -2.950 1.00 0.00 H new ATOM 170 N LEU A 12 24.832 -3.426 0.943 1.00 0.00 N ATOM 171 CA LEU A 12 26.297 -3.344 1.201 1.00 0.00 C ATOM 172 C LEU A 12 26.540 -3.532 2.687 1.00 0.00 C ATOM 173 O LEU A 12 27.436 -4.242 3.104 1.00 0.00 O ATOM 174 CB LEU A 12 26.819 -1.963 0.784 1.00 0.00 C ATOM 175 CG LEU A 12 27.281 -1.996 -0.679 1.00 0.00 C ATOM 176 CD1 LEU A 12 26.144 -2.488 -1.579 1.00 0.00 C ATOM 177 CD2 LEU A 12 27.685 -0.587 -1.114 1.00 0.00 C ATOM 0 H LEU A 12 24.437 -2.624 0.451 1.00 0.00 H new ATOM 0 HA LEU A 12 26.813 -4.115 0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.035 -1.216 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.647 -1.668 1.429 1.00 0.00 H new ATOM 0 HG LEU A 12 28.130 -2.674 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.482 -2.508 -2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 12 25.848 -3.492 -1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 12 25.291 -1.815 -1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.014 -0.607 -2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 12 26.831 0.083 -1.017 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.499 -0.231 -0.483 1.00 0.00 H new ATOM 189 N ASN A 13 25.755 -2.883 3.490 1.00 0.00 N ATOM 190 CA ASN A 13 25.935 -2.997 4.957 1.00 0.00 C ATOM 191 C ASN A 13 25.683 -4.427 5.390 1.00 0.00 C ATOM 192 O ASN A 13 26.041 -4.822 6.479 1.00 0.00 O ATOM 193 CB ASN A 13 24.943 -2.080 5.664 1.00 0.00 C ATOM 194 CG ASN A 13 25.576 -0.705 5.823 1.00 0.00 C ATOM 195 OD1 ASN A 13 26.558 -0.383 5.039 1.00 0.00 O flip ATOM 196 ND2 ASN A 13 25.189 0.069 6.676 1.00 0.00 N flip ATOM 0 H ASN A 13 24.992 -2.275 3.192 1.00 0.00 H new ATOM 0 HA ASN A 13 26.953 -2.709 5.218 1.00 0.00 H new ATOM 0 HB2 ASN A 13 24.020 -2.007 5.089 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.679 -2.489 6.639 1.00 0.00 H new ATOM 0 HD21 ASN A 13 24.416 -0.192 7.288 1.00 0.00 H new ATOM 0 HD22 ASN A 13 25.637 0.980 6.780 1.00 0.00 H new ATOM 203 N SER A 14 24.996 -5.184 4.592 1.00 0.00 N ATOM 204 CA SER A 14 24.644 -6.552 5.029 1.00 0.00 C ATOM 205 C SER A 14 25.750 -7.537 4.639 1.00 0.00 C ATOM 206 O SER A 14 25.734 -8.684 5.043 1.00 0.00 O ATOM 207 CB SER A 14 23.328 -6.968 4.378 1.00 0.00 C ATOM 208 OG SER A 14 22.339 -5.974 4.642 1.00 0.00 O ATOM 0 H SER A 14 24.666 -4.917 3.664 1.00 0.00 H new ATOM 0 HA SER A 14 24.535 -6.562 6.114 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.462 -7.088 3.303 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.004 -7.933 4.768 1.00 0.00 H new ATOM 0 HG SER A 14 22.406 -5.260 3.974 1.00 0.00 H new ATOM 214 N THR A 15 26.697 -7.116 3.844 1.00 0.00 N ATOM 215 CA THR A 15 27.779 -8.054 3.418 1.00 0.00 C ATOM 216 C THR A 15 29.146 -7.445 3.698 1.00 0.00 C ATOM 217 O THR A 15 30.113 -8.155 3.901 1.00 0.00 O ATOM 218 CB THR A 15 27.631 -8.371 1.918 1.00 0.00 C ATOM 219 OG1 THR A 15 28.885 -8.768 1.375 1.00 0.00 O ATOM 220 CG2 THR A 15 27.121 -7.137 1.165 1.00 0.00 C ATOM 0 H THR A 15 26.769 -6.169 3.472 1.00 0.00 H new ATOM 0 HA THR A 15 27.692 -8.980 3.987 1.00 0.00 H new ATOM 0 HB THR A 15 26.914 -9.185 1.806 1.00 0.00 H new ATOM 0 HG1 THR A 15 28.780 -8.969 0.422 1.00 0.00 H new ATOM 0 HG21 THR A 15 27.020 -7.373 0.106 1.00 0.00 H new ATOM 0 HG22 THR A 15 26.151 -6.842 1.565 1.00 0.00 H new ATOM 0 HG23 THR A 15 27.829 -6.317 1.288 1.00 0.00 H new ATOM 228 N VAL A 16 29.268 -6.156 3.622 1.00 0.00 N ATOM 229 CA VAL A 16 30.612 -5.554 3.784 1.00 0.00 C ATOM 230 C VAL A 16 30.491 -4.110 4.248 1.00 0.00 C ATOM 231 O VAL A 16 30.536 -3.185 3.451 1.00 0.00 O ATOM 232 CB VAL A 16 31.345 -5.591 2.441 1.00 0.00 C ATOM 233 CG1 VAL A 16 32.302 -6.781 2.397 1.00 0.00 C ATOM 234 CG2 VAL A 16 30.342 -5.715 1.287 1.00 0.00 C ATOM 0 H VAL A 16 28.505 -5.499 3.457 1.00 0.00 H new ATOM 0 HA VAL A 16 31.168 -6.122 4.530 1.00 0.00 H new ATOM 0 HB VAL A 16 31.907 -4.663 2.334 1.00 0.00 H new ATOM 0 HG11 VAL A 16 32.818 -6.798 1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 16 33.033 -6.690 3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 16 31.739 -7.706 2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 16 30.879 -5.740 0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 16 29.767 -6.634 1.402 1.00 0.00 H new ATOM 0 HG23 VAL A 16 29.666 -4.860 1.299 1.00 0.00 H new ATOM 244 N ASN A 17 30.468 -3.890 5.532 1.00 0.00 N ATOM 245 CA ASN A 17 30.493 -2.491 6.023 1.00 0.00 C ATOM 246 C ASN A 17 30.495 -2.439 7.545 1.00 0.00 C ATOM 247 O ASN A 17 31.306 -1.745 8.122 1.00 0.00 O ATOM 248 CB ASN A 17 29.299 -1.716 5.467 1.00 0.00 C ATOM 249 CG ASN A 17 29.828 -0.482 4.759 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.309 -0.074 3.735 1.00 0.00 O ATOM 251 ND2 ASN A 17 30.876 0.106 5.247 1.00 0.00 N ATOM 0 H ASN A 17 30.433 -4.611 6.253 1.00 0.00 H new ATOM 0 HA ASN A 17 31.414 -2.026 5.671 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.730 -2.337 4.775 1.00 0.00 H new ATOM 0 HB3 ASN A 17 28.621 -1.432 6.272 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.273 0.917 4.773 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.303 -0.243 6.105 1.00 0.00 H new ATOM 258 N PRO A 18 29.653 -3.191 8.205 1.00 0.00 N ATOM 259 CA PRO A 18 29.640 -3.228 9.692 1.00 0.00 C ATOM 260 C PRO A 18 30.936 -3.833 10.228 1.00 0.00 C ATOM 261 O PRO A 18 30.940 -4.592 11.178 1.00 0.00 O ATOM 262 CB PRO A 18 28.442 -4.111 10.064 1.00 0.00 C ATOM 263 CG PRO A 18 27.741 -4.467 8.792 1.00 0.00 C ATOM 264 CD PRO A 18 28.641 -4.079 7.619 1.00 0.00 C ATOM 0 HA PRO A 18 29.560 -2.229 10.121 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.774 -5.009 10.585 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.769 -3.582 10.739 1.00 0.00 H new ATOM 0 HG2 PRO A 18 27.523 -5.535 8.765 1.00 0.00 H new ATOM 0 HG3 PRO A 18 26.786 -3.945 8.726 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.100 -4.957 7.164 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.076 -3.573 6.836 1.00 0.00 H new ATOM 272 N ILE A 19 32.026 -3.553 9.571 1.00 0.00 N ATOM 273 CA ILE A 19 33.321 -4.156 9.967 1.00 0.00 C ATOM 274 C ILE A 19 34.368 -3.042 10.093 1.00 0.00 C ATOM 275 O ILE A 19 34.668 -2.585 11.177 1.00 0.00 O ATOM 276 CB ILE A 19 33.761 -5.183 8.907 1.00 0.00 C ATOM 277 CG1 ILE A 19 32.563 -6.043 8.476 1.00 0.00 C ATOM 278 CG2 ILE A 19 34.844 -6.099 9.491 1.00 0.00 C ATOM 279 CD1 ILE A 19 32.560 -6.187 6.954 1.00 0.00 C ATOM 0 H ILE A 19 32.072 -2.925 8.769 1.00 0.00 H new ATOM 0 HA ILE A 19 33.217 -4.667 10.924 1.00 0.00 H new ATOM 0 HB ILE A 19 34.155 -4.646 8.044 1.00 0.00 H new ATOM 0 HG12 ILE A 19 32.620 -7.025 8.945 1.00 0.00 H new ATOM 0 HG13 ILE A 19 31.633 -5.583 8.810 1.00 0.00 H new ATOM 0 HG21 ILE A 19 35.152 -6.824 8.738 1.00 0.00 H new ATOM 0 HG22 ILE A 19 35.704 -5.500 9.792 1.00 0.00 H new ATOM 0 HG23 ILE A 19 34.447 -6.625 10.359 1.00 0.00 H new ATOM 0 HD11 ILE A 19 31.710 -6.797 6.648 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.483 -5.201 6.495 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.485 -6.666 6.632 1.00 0.00 H new ATOM 291 N ILE A 20 34.913 -2.589 8.991 1.00 0.00 N ATOM 292 CA ILE A 20 35.929 -1.496 9.044 1.00 0.00 C ATOM 293 C ILE A 20 35.526 -0.397 8.057 1.00 0.00 C ATOM 294 O ILE A 20 35.842 0.762 8.237 1.00 0.00 O ATOM 295 CB ILE A 20 37.311 -2.044 8.657 1.00 0.00 C ATOM 296 CG1 ILE A 20 37.440 -3.515 9.077 1.00 0.00 C ATOM 297 CG2 ILE A 20 38.398 -1.227 9.359 1.00 0.00 C ATOM 298 CD1 ILE A 20 37.197 -4.418 7.866 1.00 0.00 C ATOM 0 H ILE A 20 34.696 -2.931 8.055 1.00 0.00 H new ATOM 0 HA ILE A 20 35.977 -1.093 10.056 1.00 0.00 H new ATOM 0 HB ILE A 20 37.427 -1.970 7.576 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.432 -3.701 9.488 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.721 -3.743 9.864 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.379 -1.615 9.085 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.323 -0.183 9.054 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.268 -1.300 10.439 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.289 -5.462 8.166 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.195 -4.240 7.475 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.933 -4.196 7.093 1.00 0.00 H new ATOM 310 N TYR A 21 34.854 -0.760 6.997 1.00 0.00 N ATOM 311 CA TYR A 21 34.455 0.255 5.979 1.00 0.00 C ATOM 312 C TYR A 21 33.198 0.993 6.452 1.00 0.00 C ATOM 313 O TYR A 21 32.654 1.796 5.724 1.00 0.00 O ATOM 314 CB TYR A 21 34.176 -0.425 4.629 1.00 0.00 C ATOM 315 CG TYR A 21 34.778 -1.812 4.601 1.00 0.00 C ATOM 316 CD1 TYR A 21 36.167 -1.971 4.672 1.00 0.00 C ATOM 317 CD2 TYR A 21 33.949 -2.937 4.496 1.00 0.00 C ATOM 318 CE1 TYR A 21 36.727 -3.252 4.635 1.00 0.00 C ATOM 319 CE2 TYR A 21 34.511 -4.218 4.458 1.00 0.00 C ATOM 320 CZ TYR A 21 35.899 -4.374 4.529 1.00 0.00 C ATOM 321 OH TYR A 21 36.449 -5.636 4.489 1.00 0.00 O ATOM 0 H TYR A 21 34.564 -1.716 6.792 1.00 0.00 H new ATOM 0 HA TYR A 21 35.271 0.967 5.854 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.101 -0.485 4.461 1.00 0.00 H new ATOM 0 HB3 TYR A 21 34.592 0.175 3.820 1.00 0.00 H new ATOM 0 HD1 TYR A 21 36.806 -1.104 4.755 1.00 0.00 H new ATOM 0 HD2 TYR A 21 32.877 -2.815 4.444 1.00 0.00 H new ATOM 0 HE1 TYR A 21 37.799 -3.375 4.688 1.00 0.00 H new ATOM 0 HE2 TYR A 21 33.873 -5.086 4.374 1.00 0.00 H new ATOM 0 HH TYR A 21 35.734 -6.302 4.415 1.00 0.00 H new ATOM 331 N ALA A 22 32.739 0.694 7.656 1.00 0.00 N ATOM 332 CA ALA A 22 31.502 1.327 8.243 1.00 0.00 C ATOM 333 C ALA A 22 30.764 2.166 7.206 1.00 0.00 C ATOM 334 O ALA A 22 29.788 1.737 6.630 1.00 0.00 O ATOM 335 CB ALA A 22 31.904 2.217 9.426 1.00 0.00 C ATOM 0 H ALA A 22 33.186 0.016 8.273 1.00 0.00 H new ATOM 0 HA ALA A 22 30.834 0.533 8.576 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.014 2.677 9.854 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.400 1.612 10.185 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.584 2.995 9.081 1.00 0.00 H new ATOM 341 N LEU A 23 31.276 3.325 6.918 1.00 0.00 N ATOM 342 CA LEU A 23 30.690 4.182 5.856 1.00 0.00 C ATOM 343 C LEU A 23 31.667 5.319 5.608 1.00 0.00 C ATOM 344 O LEU A 23 32.134 5.527 4.505 1.00 0.00 O ATOM 345 CB LEU A 23 29.339 4.737 6.318 1.00 0.00 C ATOM 346 CG LEU A 23 28.210 3.885 5.727 1.00 0.00 C ATOM 347 CD1 LEU A 23 27.140 3.620 6.792 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.581 4.622 4.541 1.00 0.00 C ATOM 0 H LEU A 23 32.092 3.723 7.383 1.00 0.00 H new ATOM 0 HA LEU A 23 30.523 3.611 4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.283 4.730 7.407 1.00 0.00 H new ATOM 0 HB3 LEU A 23 29.231 5.774 6.000 1.00 0.00 H new ATOM 0 HG LEU A 23 28.620 2.933 5.390 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.342 3.014 6.363 1.00 0.00 H new ATOM 0 HD12 LEU A 23 27.587 3.089 7.633 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.729 4.568 7.139 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.778 4.016 4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.177 5.576 4.879 1.00 0.00 H new ATOM 0 HD23 LEU A 23 28.340 4.799 3.779 1.00 0.00 H new ATOM 360 N ARG A 24 32.105 5.933 6.669 1.00 0.00 N ATOM 361 CA ARG A 24 33.195 6.938 6.577 1.00 0.00 C ATOM 362 C ARG A 24 34.311 6.372 5.714 1.00 0.00 C ATOM 363 O ARG A 24 35.087 7.098 5.122 1.00 0.00 O ATOM 364 CB ARG A 24 33.757 7.190 7.982 1.00 0.00 C ATOM 365 CG ARG A 24 33.352 8.578 8.466 1.00 0.00 C ATOM 366 CD ARG A 24 32.218 8.467 9.495 1.00 0.00 C ATOM 367 NE ARG A 24 32.603 9.204 10.735 1.00 0.00 N ATOM 368 CZ ARG A 24 32.244 8.764 11.916 1.00 0.00 C ATOM 369 NH1 ARG A 24 31.527 7.677 12.027 1.00 0.00 N ATOM 370 NH2 ARG A 24 32.601 9.422 12.986 1.00 0.00 N ATOM 0 H ARG A 24 31.747 5.778 7.611 1.00 0.00 H new ATOM 0 HA ARG A 24 32.811 7.864 6.148 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.385 6.433 8.672 1.00 0.00 H new ATOM 0 HB3 ARG A 24 34.843 7.103 7.969 1.00 0.00 H new ATOM 0 HG2 ARG A 24 34.210 9.081 8.912 1.00 0.00 H new ATOM 0 HG3 ARG A 24 33.029 9.186 7.621 1.00 0.00 H new ATOM 0 HD2 ARG A 24 31.297 8.880 9.084 1.00 0.00 H new ATOM 0 HD3 ARG A 24 32.023 7.420 9.726 1.00 0.00 H new ATOM 0 HE ARG A 24 33.152 10.060 10.662 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.243 7.166 11.191 1.00 0.00 H new ATOM 0 HH12 ARG A 24 31.251 7.340 12.949 1.00 0.00 H new ATOM 0 HH21 ARG A 24 33.156 10.273 12.900 1.00 0.00 H new ATOM 0 HH22 ARG A 24 32.325 9.085 13.908 1.00 0.00 H new ATOM 384 N SER A 25 34.488 5.089 5.780 1.00 0.00 N ATOM 385 CA SER A 25 35.652 4.460 5.125 1.00 0.00 C ATOM 386 C SER A 25 35.175 3.499 4.038 1.00 0.00 C ATOM 387 O SER A 25 35.961 2.795 3.433 1.00 0.00 O ATOM 388 CB SER A 25 36.430 3.712 6.198 1.00 0.00 C ATOM 389 OG SER A 25 35.518 2.924 6.963 1.00 0.00 O ATOM 0 H SER A 25 33.866 4.443 6.267 1.00 0.00 H new ATOM 0 HA SER A 25 36.288 5.209 4.654 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.187 3.075 5.740 1.00 0.00 H new ATOM 0 HB3 SER A 25 36.954 4.416 6.844 1.00 0.00 H new ATOM 0 HG SER A 25 35.988 2.148 7.334 1.00 0.00 H new ATOM 395 N LYS A 26 33.907 3.524 3.719 1.00 0.00 N ATOM 396 CA LYS A 26 33.417 2.678 2.596 1.00 0.00 C ATOM 397 C LYS A 26 34.224 3.041 1.361 1.00 0.00 C ATOM 398 O LYS A 26 34.607 2.197 0.573 1.00 0.00 O ATOM 399 CB LYS A 26 31.933 2.965 2.325 1.00 0.00 C ATOM 400 CG LYS A 26 31.138 1.654 2.299 1.00 0.00 C ATOM 401 CD LYS A 26 31.691 0.717 1.213 1.00 0.00 C ATOM 402 CE LYS A 26 31.801 -0.707 1.766 1.00 0.00 C ATOM 403 NZ LYS A 26 30.439 -1.267 1.985 1.00 0.00 N ATOM 0 H LYS A 26 33.197 4.089 4.184 1.00 0.00 H new ATOM 0 HA LYS A 26 33.530 1.623 2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.536 3.625 3.096 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.823 3.485 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.195 1.167 3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.085 1.863 2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.037 0.729 0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.669 1.066 0.882 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.356 -1.336 1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.357 -0.701 2.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.515 -2.192 2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.889 -0.619 2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.960 -1.382 1.069 1.00 0.00 H new ATOM 417 N ASP A 27 34.479 4.304 1.200 1.00 0.00 N ATOM 418 CA ASP A 27 35.259 4.770 0.021 1.00 0.00 C ATOM 419 C ASP A 27 36.605 4.052 -0.022 1.00 0.00 C ATOM 420 O ASP A 27 36.959 3.429 -1.005 1.00 0.00 O ATOM 421 CB ASP A 27 35.491 6.273 0.136 1.00 0.00 C ATOM 422 CG ASP A 27 35.802 6.850 -1.242 1.00 0.00 C ATOM 423 OD1 ASP A 27 34.920 6.820 -2.081 1.00 0.00 O ATOM 424 OD2 ASP A 27 36.908 7.317 -1.438 1.00 0.00 O ATOM 0 H ASP A 27 34.179 5.041 1.838 1.00 0.00 H new ATOM 0 HA ASP A 27 34.705 4.550 -0.891 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.608 6.757 0.553 1.00 0.00 H new ATOM 0 HB3 ASP A 27 36.316 6.473 0.820 1.00 0.00 H new ATOM 429 N LEU A 28 37.363 4.150 1.033 1.00 0.00 N ATOM 430 CA LEU A 28 38.704 3.504 1.063 1.00 0.00 C ATOM 431 C LEU A 28 38.557 1.983 0.978 1.00 0.00 C ATOM 432 O LEU A 28 39.525 1.263 1.075 1.00 0.00 O ATOM 433 CB LEU A 28 39.426 3.866 2.368 1.00 0.00 C ATOM 434 CG LEU A 28 39.881 5.337 2.351 1.00 0.00 C ATOM 435 CD1 LEU A 28 40.587 5.659 1.028 1.00 0.00 C ATOM 436 CD2 LEU A 28 38.668 6.257 2.513 1.00 0.00 C ATOM 0 H LEU A 28 37.109 4.654 1.883 1.00 0.00 H new ATOM 0 HA LEU A 28 39.283 3.860 0.211 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.762 3.696 3.216 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.290 3.215 2.504 1.00 0.00 H new ATOM 0 HG LEU A 28 40.575 5.497 3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.904 6.702 1.029 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.459 5.015 0.915 1.00 0.00 H new ATOM 0 HD13 LEU A 28 39.901 5.489 0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 28 38.996 7.297 2.500 1.00 0.00 H new ATOM 0 HD22 LEU A 28 37.970 6.086 1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 28 38.174 6.044 3.461 1.00 0.00 H new ATOM 448 N ARG A 29 37.371 1.487 0.761 1.00 0.00 N ATOM 449 CA ARG A 29 37.197 0.014 0.628 1.00 0.00 C ATOM 450 C ARG A 29 37.289 -0.361 -0.844 1.00 0.00 C ATOM 451 O ARG A 29 38.194 -1.051 -1.262 1.00 0.00 O ATOM 452 CB ARG A 29 35.831 -0.392 1.174 1.00 0.00 C ATOM 453 CG ARG A 29 35.795 -1.908 1.414 1.00 0.00 C ATOM 454 CD ARG A 29 35.363 -2.644 0.137 1.00 0.00 C ATOM 455 NE ARG A 29 35.348 -4.112 0.405 1.00 0.00 N ATOM 456 CZ ARG A 29 34.716 -4.935 -0.399 1.00 0.00 C ATOM 457 NH1 ARG A 29 34.142 -4.490 -1.484 1.00 0.00 N ATOM 458 NH2 ARG A 29 34.684 -6.208 -0.123 1.00 0.00 N ATOM 0 H ARG A 29 36.516 2.036 0.670 1.00 0.00 H new ATOM 0 HA ARG A 29 37.974 -0.502 1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 29 35.630 0.137 2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.049 -0.108 0.470 1.00 0.00 H new ATOM 0 HG2 ARG A 29 36.780 -2.256 1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 29 35.104 -2.138 2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 29 34.374 -2.308 -0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 29 36.049 -2.417 -0.679 1.00 0.00 H new ATOM 0 HE ARG A 29 35.834 -4.480 1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 29 34.183 -3.497 -1.712 1.00 0.00 H new ATOM 0 HH12 ARG A 29 33.653 -5.136 -2.104 1.00 0.00 H new ATOM 0 HH21 ARG A 29 35.148 -6.560 0.714 1.00 0.00 H new ATOM 0 HH22 ARG A 29 34.194 -6.852 -0.744 1.00 0.00 H new ATOM 472 N HIS A 30 36.375 0.109 -1.644 1.00 0.00 N ATOM 473 CA HIS A 30 36.446 -0.206 -3.094 1.00 0.00 C ATOM 474 C HIS A 30 37.597 0.586 -3.700 1.00 0.00 C ATOM 475 O HIS A 30 38.465 0.032 -4.344 1.00 0.00 O ATOM 476 CB HIS A 30 35.128 0.152 -3.792 1.00 0.00 C ATOM 477 CG HIS A 30 34.628 1.498 -3.334 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.024 1.911 -2.168 1.00 0.00 N flip ATOM 479 CD2 HIS A 30 34.678 2.621 -4.150 1.00 0.00 C flip ATOM 480 CE1 HIS A 30 33.702 3.260 -2.266 1.00 0.00 C flip ATOM 481 NE2 HIS A 30 34.116 3.640 -3.472 1.00 0.00 N flip ATOM 0 H HIS A 30 35.589 0.693 -1.359 1.00 0.00 H new ATOM 0 HA HIS A 30 36.613 -1.274 -3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 30 35.274 0.162 -4.872 1.00 0.00 H new ATOM 0 HB3 HIS A 30 34.379 -0.611 -3.579 1.00 0.00 H new ATOM 0 HD1 HIS A 30 33.841 1.319 -1.358 1.00 0.00 H new ATOM 0 HD2 HIS A 30 35.092 2.668 -5.146 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.217 3.872 -1.519 1.00 0.00 H new ATOM 490 N ALA A 31 37.679 1.855 -3.400 1.00 0.00 N ATOM 491 CA ALA A 31 38.855 2.644 -3.859 1.00 0.00 C ATOM 492 C ALA A 31 40.119 1.855 -3.527 1.00 0.00 C ATOM 493 O ALA A 31 41.036 1.765 -4.306 1.00 0.00 O ATOM 494 CB ALA A 31 38.888 3.995 -3.138 1.00 0.00 C ATOM 0 H ALA A 31 36.987 2.375 -2.861 1.00 0.00 H new ATOM 0 HA ALA A 31 38.791 2.822 -4.933 1.00 0.00 H new ATOM 0 HB1 ALA A 31 39.751 4.568 -3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 31 37.975 4.548 -3.359 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.962 3.832 -2.063 1.00 0.00 H new ATOM 500 N PHE A 32 40.140 1.221 -2.399 1.00 0.00 N ATOM 501 CA PHE A 32 41.307 0.374 -2.049 1.00 0.00 C ATOM 502 C PHE A 32 41.315 -0.867 -2.948 1.00 0.00 C ATOM 503 O PHE A 32 42.240 -1.088 -3.702 1.00 0.00 O ATOM 504 CB PHE A 32 41.180 -0.028 -0.587 1.00 0.00 C ATOM 505 CG PHE A 32 42.163 -1.121 -0.236 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.530 -0.834 -0.128 1.00 0.00 C ATOM 507 CD2 PHE A 32 41.703 -2.421 -0.016 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.434 -1.851 0.198 1.00 0.00 C ATOM 509 CE2 PHE A 32 42.606 -3.438 0.310 1.00 0.00 C ATOM 510 CZ PHE A 32 43.972 -3.153 0.417 1.00 0.00 C ATOM 0 H PHE A 32 39.398 1.251 -1.699 1.00 0.00 H new ATOM 0 HA PHE A 32 42.240 0.917 -2.198 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.354 0.840 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 32 40.164 -0.370 -0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.886 0.172 -0.296 1.00 0.00 H new ATOM 0 HD2 PHE A 32 40.649 -2.641 -0.098 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.488 -1.631 0.281 1.00 0.00 H new ATOM 0 HE2 PHE A 32 42.249 -4.443 0.479 1.00 0.00 H new ATOM 0 HZ PHE A 32 44.669 -3.938 0.669 1.00 0.00 H new ATOM 520 N ARG A 33 40.268 -1.644 -2.912 1.00 0.00 N ATOM 521 CA ARG A 33 40.181 -2.843 -3.801 1.00 0.00 C ATOM 522 C ARG A 33 39.830 -2.395 -5.220 1.00 0.00 C ATOM 523 O ARG A 33 38.937 -2.930 -5.856 1.00 0.00 O ATOM 524 CB ARG A 33 39.099 -3.784 -3.270 1.00 0.00 C ATOM 525 CG ARG A 33 39.570 -4.393 -1.946 1.00 0.00 C ATOM 526 CD ARG A 33 40.145 -5.794 -2.181 1.00 0.00 C ATOM 527 NE ARG A 33 39.237 -6.570 -3.080 1.00 0.00 N ATOM 528 CZ ARG A 33 38.242 -7.266 -2.587 1.00 0.00 C ATOM 529 NH1 ARG A 33 38.028 -7.293 -1.300 1.00 0.00 N ATOM 530 NH2 ARG A 33 37.462 -7.938 -3.388 1.00 0.00 N ATOM 0 H ARG A 33 39.463 -1.501 -2.302 1.00 0.00 H new ATOM 0 HA ARG A 33 41.138 -3.365 -3.816 1.00 0.00 H new ATOM 0 HB2 ARG A 33 38.166 -3.239 -3.123 1.00 0.00 H new ATOM 0 HB3 ARG A 33 38.897 -4.572 -3.995 1.00 0.00 H new ATOM 0 HG2 ARG A 33 40.327 -3.753 -1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 33 38.737 -4.447 -1.246 1.00 0.00 H new ATOM 0 HD2 ARG A 33 41.137 -5.720 -2.627 1.00 0.00 H new ATOM 0 HD3 ARG A 33 40.261 -6.314 -1.230 1.00 0.00 H new ATOM 0 HE ARG A 33 39.394 -6.558 -4.088 1.00 0.00 H new ATOM 0 HH11 ARG A 33 38.637 -6.770 -0.671 1.00 0.00 H new ATOM 0 HH12 ARG A 33 37.252 -7.837 -0.923 1.00 0.00 H new ATOM 0 HH21 ARG A 33 37.628 -7.921 -4.394 1.00 0.00 H new ATOM 0 HH22 ARG A 33 36.687 -8.481 -3.008 1.00 0.00 H new ATOM 544 N SER A 34 40.513 -1.401 -5.705 1.00 0.00 N ATOM 545 CA SER A 34 40.225 -0.874 -7.066 1.00 0.00 C ATOM 546 C SER A 34 41.281 0.177 -7.428 1.00 0.00 C ATOM 547 O SER A 34 41.576 0.399 -8.585 1.00 0.00 O ATOM 548 CB SER A 34 38.831 -0.238 -7.070 1.00 0.00 C ATOM 549 OG SER A 34 38.258 -0.344 -8.370 1.00 0.00 O ATOM 0 H SER A 34 41.268 -0.925 -5.212 1.00 0.00 H new ATOM 0 HA SER A 34 40.255 -1.681 -7.798 1.00 0.00 H new ATOM 0 HB2 SER A 34 38.192 -0.734 -6.339 1.00 0.00 H new ATOM 0 HB3 SER A 34 38.898 0.809 -6.776 1.00 0.00 H new ATOM 0 HG SER A 34 37.366 0.062 -8.368 1.00 0.00 H new ATOM 555 N MET A 35 41.831 0.841 -6.448 1.00 0.00 N ATOM 556 CA MET A 35 42.842 1.902 -6.719 1.00 0.00 C ATOM 557 C MET A 35 44.132 1.586 -5.962 1.00 0.00 C ATOM 558 O MET A 35 45.214 1.600 -6.519 1.00 0.00 O ATOM 559 CB MET A 35 42.300 3.250 -6.229 1.00 0.00 C ATOM 560 CG MET A 35 40.957 3.549 -6.910 1.00 0.00 C ATOM 561 SD MET A 35 41.212 3.769 -8.689 1.00 0.00 S ATOM 562 CE MET A 35 42.198 5.284 -8.602 1.00 0.00 C ATOM 0 H MET A 35 41.621 0.692 -5.461 1.00 0.00 H new ATOM 0 HA MET A 35 43.044 1.944 -7.789 1.00 0.00 H new ATOM 0 HB2 MET A 35 42.173 3.229 -5.147 1.00 0.00 H new ATOM 0 HB3 MET A 35 43.015 4.042 -6.451 1.00 0.00 H new ATOM 0 HG2 MET A 35 40.258 2.732 -6.731 1.00 0.00 H new ATOM 0 HG3 MET A 35 40.513 4.448 -6.482 1.00 0.00 H new ATOM 0 HE1 MET A 35 42.016 5.888 -9.491 1.00 0.00 H new ATOM 0 HE2 MET A 35 41.917 5.850 -7.714 1.00 0.00 H new ATOM 0 HE3 MET A 35 43.256 5.027 -8.549 1.00 0.00 H new ATOM 572 N PHE A 36 44.029 1.379 -4.677 1.00 0.00 N ATOM 573 CA PHE A 36 45.249 1.153 -3.849 1.00 0.00 C ATOM 574 C PHE A 36 46.011 -0.076 -4.358 1.00 0.00 C ATOM 575 O PHE A 36 45.515 -1.184 -4.305 1.00 0.00 O ATOM 576 CB PHE A 36 44.843 0.919 -2.394 1.00 0.00 C ATOM 577 CG PHE A 36 45.983 1.310 -1.485 1.00 0.00 C ATOM 578 CD1 PHE A 36 46.969 0.375 -1.152 1.00 0.00 C ATOM 579 CD2 PHE A 36 46.057 2.614 -0.982 1.00 0.00 C ATOM 580 CE1 PHE A 36 48.024 0.741 -0.310 1.00 0.00 C ATOM 581 CE2 PHE A 36 47.113 2.980 -0.141 1.00 0.00 C ATOM 582 CZ PHE A 36 48.099 2.044 0.192 1.00 0.00 C ATOM 0 H PHE A 36 43.148 1.357 -4.163 1.00 0.00 H new ATOM 0 HA PHE A 36 45.890 2.031 -3.920 1.00 0.00 H new ATOM 0 HB2 PHE A 36 43.955 1.504 -2.154 1.00 0.00 H new ATOM 0 HB3 PHE A 36 44.585 -0.129 -2.241 1.00 0.00 H new ATOM 0 HD1 PHE A 36 46.915 -0.629 -1.545 1.00 0.00 H new ATOM 0 HD2 PHE A 36 45.299 3.337 -1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 36 48.781 0.017 -0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.168 3.985 0.251 1.00 0.00 H new ATOM 0 HZ PHE A 36 48.918 2.328 0.837 1.00 0.00 H new ATOM 592 N PRO A 37 47.229 0.107 -4.801 1.00 0.00 N ATOM 593 CA PRO A 37 48.094 -1.013 -5.274 1.00 0.00 C ATOM 594 C PRO A 37 48.853 -1.662 -4.125 1.00 0.00 C ATOM 595 O PRO A 37 49.098 -2.853 -4.120 1.00 0.00 O ATOM 596 CB PRO A 37 49.080 -0.301 -6.181 1.00 0.00 C ATOM 597 CG PRO A 37 49.304 0.995 -5.483 1.00 0.00 C ATOM 598 CD PRO A 37 47.936 1.400 -4.913 1.00 0.00 C ATOM 0 HA PRO A 37 47.523 -1.810 -5.750 1.00 0.00 H new ATOM 0 HB2 PRO A 37 50.006 -0.865 -6.291 1.00 0.00 H new ATOM 0 HB3 PRO A 37 48.674 -0.155 -7.182 1.00 0.00 H new ATOM 0 HG2 PRO A 37 50.044 0.890 -4.689 1.00 0.00 H new ATOM 0 HG3 PRO A 37 49.681 1.751 -6.172 1.00 0.00 H new ATOM 0 HD2 PRO A 37 48.031 1.893 -3.946 1.00 0.00 H new ATOM 0 HD3 PRO A 37 47.412 2.091 -5.573 1.00 0.00 H new ATOM 606 N SER A 38 49.339 -0.858 -3.216 1.00 0.00 N ATOM 607 CA SER A 38 50.210 -1.402 -2.144 1.00 0.00 C ATOM 608 C SER A 38 51.460 -1.988 -2.812 1.00 0.00 C ATOM 609 O SER A 38 52.051 -2.938 -2.340 1.00 0.00 O ATOM 610 CB SER A 38 49.434 -2.482 -1.395 1.00 0.00 C ATOM 611 OG SER A 38 49.376 -2.157 -0.009 1.00 0.00 O ATOM 0 H SER A 38 49.169 0.147 -3.173 1.00 0.00 H new ATOM 0 HA SER A 38 50.508 -0.631 -1.433 1.00 0.00 H new ATOM 0 HB2 SER A 38 48.426 -2.567 -1.801 1.00 0.00 H new ATOM 0 HB3 SER A 38 49.915 -3.450 -1.532 1.00 0.00 H new ATOM 0 HG SER A 38 48.876 -2.851 0.469 1.00 0.00 H new