USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 322 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 143:sc= 0.887 (180deg=0.196) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.386 K(o=-0.39,f=0.46) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 17 GLN : amide:sc= -1.52 K(o=-1.5,f=-2.3) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.007) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0756) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.580 0.047 -5.031 1.00 51.24 N ATOM 2 CA MET A 1 0.423 -0.867 -5.565 1.00 4.51 C ATOM 3 C MET A 1 1.286 -1.440 -4.446 1.00 24.15 C ATOM 4 O MET A 1 1.123 -1.086 -3.277 1.00 75.43 O ATOM 5 CB MET A 1 1.306 -0.148 -6.588 1.00 33.22 C ATOM 6 CG MET A 1 0.580 0.201 -7.877 1.00 63.22 C ATOM 7 SD MET A 1 -0.295 1.774 -7.778 1.00 10.03 S ATOM 8 CE MET A 1 0.514 2.695 -9.084 1.00 75.43 C ATOM 0 H1 MET A 1 -0.711 0.842 -5.689 1.00 51.24 H new ATOM 0 H2 MET A 1 -1.482 -0.457 -4.914 1.00 51.24 H new ATOM 0 H3 MET A 1 -0.264 0.409 -4.109 1.00 51.24 H new ATOM 0 HA MET A 1 -0.096 -1.689 -6.058 1.00 4.51 H new ATOM 0 HB2 MET A 1 1.696 0.767 -6.141 1.00 33.22 H new ATOM 0 HB3 MET A 1 2.164 -0.778 -6.823 1.00 33.22 H new ATOM 0 HG2 MET A 1 1.299 0.241 -8.695 1.00 63.22 H new ATOM 0 HG3 MET A 1 -0.130 -0.591 -8.115 1.00 63.22 H new ATOM 0 HE1 MET A 1 0.081 3.693 -9.147 1.00 75.43 H new ATOM 0 HE2 MET A 1 1.579 2.775 -8.867 1.00 75.43 H new ATOM 0 HE3 MET A 1 0.375 2.178 -10.034 1.00 75.43 H new ATOM 18 N THR A 2 2.206 -2.328 -4.809 1.00 65.22 N ATOM 19 CA THR A 2 3.094 -2.952 -3.836 1.00 11.33 C ATOM 20 C THR A 2 4.438 -3.304 -4.463 1.00 53.12 C ATOM 21 O THR A 2 4.504 -3.723 -5.618 1.00 31.01 O ATOM 22 CB THR A 2 2.468 -4.227 -3.241 1.00 32.21 C ATOM 23 OG1 THR A 2 3.322 -4.764 -2.224 1.00 55.40 O ATOM 24 CG2 THR A 2 2.239 -5.273 -4.322 1.00 4.20 C ATOM 0 H THR A 2 2.356 -2.632 -5.771 1.00 65.22 H new ATOM 0 HA THR A 2 3.248 -2.225 -3.038 1.00 11.33 H new ATOM 0 HB THR A 2 1.505 -3.962 -2.804 1.00 32.21 H new ATOM 0 HG1 THR A 2 2.916 -5.574 -1.850 1.00 55.40 H new ATOM 0 HG21 THR A 2 1.796 -6.164 -3.878 1.00 4.20 H new ATOM 0 HG22 THR A 2 1.565 -4.872 -5.079 1.00 4.20 H new ATOM 0 HG23 THR A 2 3.191 -5.533 -4.784 1.00 4.20 H new ATOM 32 N GLY A 3 5.508 -3.132 -3.694 1.00 5.51 N ATOM 33 CA GLY A 3 6.837 -3.437 -4.192 1.00 51.21 C ATOM 34 C GLY A 3 7.883 -3.431 -3.095 1.00 60.22 C ATOM 35 O GLY A 3 9.056 -3.154 -3.347 1.00 44.13 O ATOM 0 H GLY A 3 5.479 -2.787 -2.735 1.00 5.51 H new ATOM 0 HA2 GLY A 3 6.826 -4.415 -4.673 1.00 51.21 H new ATOM 0 HA3 GLY A 3 7.111 -2.709 -4.955 1.00 51.21 H new ATOM 39 N LEU A 4 7.459 -3.736 -1.874 1.00 32.21 N ATOM 40 CA LEU A 4 8.367 -3.764 -0.733 1.00 5.20 C ATOM 41 C LEU A 4 9.376 -4.901 -0.867 1.00 54.31 C ATOM 42 O LEU A 4 10.580 -4.668 -0.958 1.00 44.51 O ATOM 43 CB LEU A 4 7.579 -3.917 0.569 1.00 72.33 C ATOM 44 CG LEU A 4 6.670 -2.747 0.945 1.00 51.43 C ATOM 45 CD1 LEU A 4 5.292 -2.920 0.324 1.00 3.51 C ATOM 46 CD2 LEU A 4 6.563 -2.619 2.457 1.00 1.33 C ATOM 0 H LEU A 4 6.492 -3.968 -1.648 1.00 32.21 H new ATOM 0 HA LEU A 4 8.912 -2.820 -0.711 1.00 5.20 H new ATOM 0 HB2 LEU A 4 6.968 -4.817 0.497 1.00 72.33 H new ATOM 0 HB3 LEU A 4 8.287 -4.077 1.382 1.00 72.33 H new ATOM 0 HG LEU A 4 7.110 -1.830 0.553 1.00 51.43 H new ATOM 0 HD11 LEU A 4 4.659 -2.078 0.603 1.00 3.51 H new ATOM 0 HD12 LEU A 4 5.385 -2.961 -0.761 1.00 3.51 H new ATOM 0 HD13 LEU A 4 4.844 -3.846 0.685 1.00 3.51 H new ATOM 0 HD21 LEU A 4 5.912 -1.781 2.706 1.00 1.33 H new ATOM 0 HD22 LEU A 4 6.147 -3.537 2.871 1.00 1.33 H new ATOM 0 HD23 LEU A 4 7.553 -2.447 2.879 1.00 1.33 H new ATOM 58 N ALA A 5 8.874 -6.131 -0.881 1.00 33.23 N ATOM 59 CA ALA A 5 9.730 -7.304 -1.008 1.00 73.02 C ATOM 60 C ALA A 5 9.522 -7.992 -2.353 1.00 52.33 C ATOM 61 O ALA A 5 10.412 -8.679 -2.853 1.00 11.02 O ATOM 62 CB ALA A 5 9.465 -8.277 0.131 1.00 73.21 C ATOM 0 H ALA A 5 7.879 -6.341 -0.806 1.00 33.23 H new ATOM 0 HA ALA A 5 10.767 -6.974 -0.955 1.00 73.02 H new ATOM 0 HB1 ALA A 5 10.111 -9.148 0.023 1.00 73.21 H new ATOM 0 HB2 ALA A 5 9.671 -7.788 1.083 1.00 73.21 H new ATOM 0 HB3 ALA A 5 8.422 -8.593 0.104 1.00 73.21 H new ATOM 68 N GLU A 6 8.341 -7.802 -2.933 1.00 72.25 N ATOM 69 CA GLU A 6 8.017 -8.407 -4.220 1.00 50.54 C ATOM 70 C GLU A 6 9.094 -8.094 -5.255 1.00 2.51 C ATOM 71 O GLU A 6 9.531 -8.973 -5.997 1.00 50.41 O ATOM 72 CB GLU A 6 6.658 -7.907 -4.716 1.00 21.22 C ATOM 73 CG GLU A 6 5.489 -8.758 -4.248 1.00 4.14 C ATOM 74 CD GLU A 6 4.233 -8.524 -5.064 1.00 44.13 C ATOM 75 OE1 GLU A 6 3.236 -9.240 -4.836 1.00 10.03 O ATOM 76 OE2 GLU A 6 4.248 -7.626 -5.932 1.00 13.24 O ATOM 0 H GLU A 6 7.594 -7.235 -2.533 1.00 72.25 H new ATOM 0 HA GLU A 6 7.971 -9.487 -4.083 1.00 50.54 H new ATOM 0 HB2 GLU A 6 6.510 -6.882 -4.374 1.00 21.22 H new ATOM 0 HB3 GLU A 6 6.665 -7.882 -5.806 1.00 21.22 H new ATOM 0 HG2 GLU A 6 5.765 -9.811 -4.307 1.00 4.14 H new ATOM 0 HG3 GLU A 6 5.283 -8.540 -3.200 1.00 4.14 H new ATOM 83 N ALA A 7 9.517 -6.834 -5.298 1.00 22.34 N ATOM 84 CA ALA A 7 10.544 -6.405 -6.239 1.00 54.22 C ATOM 85 C ALA A 7 11.807 -7.247 -6.096 1.00 73.25 C ATOM 86 O ALA A 7 12.266 -7.861 -7.060 1.00 25.23 O ATOM 87 CB ALA A 7 10.864 -4.931 -6.035 1.00 73.42 C ATOM 0 H ALA A 7 9.164 -6.093 -4.692 1.00 22.34 H new ATOM 0 HA ALA A 7 10.158 -6.546 -7.249 1.00 54.22 H new ATOM 0 HB1 ALA A 7 11.633 -4.624 -6.744 1.00 73.42 H new ATOM 0 HB2 ALA A 7 9.964 -4.338 -6.196 1.00 73.42 H new ATOM 0 HB3 ALA A 7 11.225 -4.774 -5.019 1.00 73.42 H new ATOM 93 N ILE A 8 12.363 -7.271 -4.890 1.00 60.11 N ATOM 94 CA ILE A 8 13.573 -8.039 -4.622 1.00 52.24 C ATOM 95 C ILE A 8 13.352 -9.524 -4.889 1.00 12.13 C ATOM 96 O ILE A 8 14.250 -10.221 -5.359 1.00 22.12 O ATOM 97 CB ILE A 8 14.047 -7.854 -3.169 1.00 35.34 C ATOM 98 CG1 ILE A 8 14.135 -6.366 -2.823 1.00 21.50 C ATOM 99 CG2 ILE A 8 15.392 -8.533 -2.960 1.00 31.32 C ATOM 100 CD1 ILE A 8 15.029 -5.581 -3.757 1.00 73.33 C ATOM 0 H ILE A 8 11.995 -6.768 -4.083 1.00 60.11 H new ATOM 0 HA ILE A 8 14.342 -7.662 -5.296 1.00 52.24 H new ATOM 0 HB ILE A 8 13.320 -8.319 -2.503 1.00 35.34 H new ATOM 0 HG12 ILE A 8 13.134 -5.936 -2.845 1.00 21.50 H new ATOM 0 HG13 ILE A 8 14.505 -6.260 -1.803 1.00 21.50 H new ATOM 0 HG21 ILE A 8 15.714 -8.393 -1.928 1.00 31.32 H new ATOM 0 HG22 ILE A 8 15.298 -9.599 -3.170 1.00 31.32 H new ATOM 0 HG23 ILE A 8 16.129 -8.094 -3.632 1.00 31.32 H new ATOM 0 HD11 ILE A 8 15.044 -4.535 -3.452 1.00 73.33 H new ATOM 0 HD12 ILE A 8 16.041 -5.985 -3.718 1.00 73.33 H new ATOM 0 HD13 ILE A 8 14.647 -5.657 -4.775 1.00 73.33 H new ATOM 112 N ALA A 9 12.149 -10.001 -4.586 1.00 52.03 N ATOM 113 CA ALA A 9 11.808 -11.402 -4.797 1.00 32.54 C ATOM 114 C ALA A 9 11.462 -11.670 -6.257 1.00 74.04 C ATOM 115 O ALA A 9 11.158 -12.800 -6.636 1.00 20.51 O ATOM 116 CB ALA A 9 10.650 -11.805 -3.895 1.00 53.24 C ATOM 0 H ALA A 9 11.395 -9.438 -4.194 1.00 52.03 H new ATOM 0 HA ALA A 9 12.680 -12.004 -4.542 1.00 32.54 H new ATOM 0 HB1 ALA A 9 10.406 -12.854 -4.063 1.00 53.24 H new ATOM 0 HB2 ALA A 9 10.934 -11.661 -2.852 1.00 53.24 H new ATOM 0 HB3 ALA A 9 9.780 -11.189 -4.123 1.00 53.24 H new ATOM 122 N ASN A 10 11.509 -10.622 -7.073 1.00 73.04 N ATOM 123 CA ASN A 10 11.199 -10.744 -8.493 1.00 75.42 C ATOM 124 C ASN A 10 12.423 -11.201 -9.280 1.00 60.42 C ATOM 125 O ASN A 10 12.316 -11.605 -10.439 1.00 10.21 O ATOM 126 CB ASN A 10 10.694 -9.409 -9.043 1.00 42.33 C ATOM 127 CG ASN A 10 9.827 -9.581 -10.276 1.00 24.24 C ATOM 128 OD1 ASN A 10 10.065 -10.468 -11.096 1.00 33.11 O ATOM 129 ND2 ASN A 10 8.816 -8.731 -10.411 1.00 62.22 N ATOM 0 H ASN A 10 11.759 -9.679 -6.775 1.00 73.04 H new ATOM 0 HA ASN A 10 10.416 -11.494 -8.605 1.00 75.42 H new ATOM 0 HB2 ASN A 10 10.124 -8.894 -8.270 1.00 42.33 H new ATOM 0 HB3 ASN A 10 11.546 -8.774 -9.287 1.00 42.33 H new ATOM 0 HD21 ASN A 10 8.198 -8.798 -11.220 1.00 62.22 H new ATOM 0 HD22 ASN A 10 8.657 -8.011 -9.706 1.00 62.22 H new ATOM 136 N THR A 11 13.588 -11.136 -8.643 1.00 32.14 N ATOM 137 CA THR A 11 14.833 -11.542 -9.282 1.00 31.31 C ATOM 138 C THR A 11 15.434 -12.760 -8.590 1.00 64.32 C ATOM 139 O THR A 11 16.183 -13.526 -9.198 1.00 51.53 O ATOM 140 CB THR A 11 15.866 -10.400 -9.276 1.00 24.04 C ATOM 141 OG1 THR A 11 16.983 -10.745 -10.103 1.00 51.11 O ATOM 142 CG2 THR A 11 16.347 -10.113 -7.861 1.00 53.30 C ATOM 0 H THR A 11 13.695 -10.806 -7.684 1.00 32.14 H new ATOM 0 HA THR A 11 14.591 -11.797 -10.314 1.00 31.31 H new ATOM 0 HB THR A 11 15.386 -9.504 -9.669 1.00 24.04 H new ATOM 0 HG1 THR A 11 17.634 -10.013 -10.095 1.00 51.11 H new ATOM 0 HG21 THR A 11 17.076 -9.303 -7.882 1.00 53.30 H new ATOM 0 HG22 THR A 11 15.499 -9.823 -7.240 1.00 53.30 H new ATOM 0 HG23 THR A 11 16.811 -11.008 -7.446 1.00 53.30 H new ATOM 150 N VAL A 12 15.102 -12.935 -7.315 1.00 60.21 N ATOM 151 CA VAL A 12 15.608 -14.062 -6.541 1.00 23.12 C ATOM 152 C VAL A 12 15.260 -15.388 -7.208 1.00 43.11 C ATOM 153 O VAL A 12 15.926 -16.399 -6.986 1.00 45.43 O ATOM 154 CB VAL A 12 15.043 -14.057 -5.108 1.00 25.42 C ATOM 155 CG1 VAL A 12 15.363 -12.743 -4.412 1.00 61.11 C ATOM 156 CG2 VAL A 12 13.543 -14.309 -5.126 1.00 24.50 C ATOM 0 H VAL A 12 14.485 -12.310 -6.796 1.00 60.21 H new ATOM 0 HA VAL A 12 16.692 -13.955 -6.497 1.00 23.12 H new ATOM 0 HB VAL A 12 15.517 -14.862 -4.547 1.00 25.42 H new ATOM 0 HG11 VAL A 12 14.956 -12.758 -3.401 1.00 61.11 H new ATOM 0 HG12 VAL A 12 16.444 -12.609 -4.366 1.00 61.11 H new ATOM 0 HG13 VAL A 12 14.919 -11.918 -4.970 1.00 61.11 H new ATOM 0 HG21 VAL A 12 13.161 -14.302 -4.105 1.00 24.50 H new ATOM 0 HG22 VAL A 12 13.050 -13.527 -5.704 1.00 24.50 H new ATOM 0 HG23 VAL A 12 13.342 -15.278 -5.582 1.00 24.50 H new ATOM 166 N GLN A 13 14.213 -15.375 -8.026 1.00 71.43 N ATOM 167 CA GLN A 13 13.776 -16.578 -8.726 1.00 44.21 C ATOM 168 C GLN A 13 14.940 -17.230 -9.465 1.00 61.21 C ATOM 169 O GLN A 13 15.122 -18.446 -9.407 1.00 12.14 O ATOM 170 CB GLN A 13 12.656 -16.242 -9.711 1.00 55.41 C ATOM 171 CG GLN A 13 11.385 -15.745 -9.040 1.00 72.24 C ATOM 172 CD GLN A 13 10.130 -16.317 -9.671 1.00 44.22 C ATOM 173 OE1 GLN A 13 10.035 -16.435 -10.893 1.00 73.31 O ATOM 174 NE2 GLN A 13 9.160 -16.675 -8.839 1.00 75.22 N ATOM 0 H GLN A 13 13.652 -14.546 -8.221 1.00 71.43 H new ATOM 0 HA GLN A 13 13.399 -17.283 -7.985 1.00 44.21 H new ATOM 0 HB2 GLN A 13 13.011 -15.482 -10.407 1.00 55.41 H new ATOM 0 HB3 GLN A 13 12.423 -17.129 -10.300 1.00 55.41 H new ATOM 0 HG2 GLN A 13 11.409 -16.010 -7.983 1.00 72.24 H new ATOM 0 HG3 GLN A 13 11.351 -14.657 -9.095 1.00 72.24 H new ATOM 0 HE21 GLN A 13 9.282 -16.559 -7.833 1.00 75.22 H new ATOM 0 HE22 GLN A 13 8.292 -17.066 -9.206 1.00 75.22 H new ATOM 183 N ALA A 14 15.725 -16.414 -10.160 1.00 42.15 N ATOM 184 CA ALA A 14 16.872 -16.912 -10.910 1.00 3.44 C ATOM 185 C ALA A 14 18.182 -16.525 -10.230 1.00 55.21 C ATOM 186 O ALA A 14 19.169 -17.256 -10.302 1.00 35.34 O ATOM 187 CB ALA A 14 16.840 -16.384 -12.336 1.00 70.14 C ATOM 0 H ALA A 14 15.588 -15.405 -10.220 1.00 42.15 H new ATOM 0 HA ALA A 14 16.813 -18.000 -10.936 1.00 3.44 H new ATOM 0 HB1 ALA A 14 17.702 -16.764 -12.884 1.00 70.14 H new ATOM 0 HB2 ALA A 14 15.924 -16.715 -12.826 1.00 70.14 H new ATOM 0 HB3 ALA A 14 16.871 -15.295 -12.321 1.00 70.14 H new ATOM 193 N ALA A 15 18.183 -15.370 -9.572 1.00 34.32 N ATOM 194 CA ALA A 15 19.370 -14.887 -8.879 1.00 24.45 C ATOM 195 C ALA A 15 19.649 -15.713 -7.627 1.00 42.10 C ATOM 196 O ALA A 15 20.771 -16.172 -7.413 1.00 73.24 O ATOM 197 CB ALA A 15 19.211 -13.418 -8.519 1.00 14.30 C ATOM 0 H ALA A 15 17.374 -14.752 -9.505 1.00 34.32 H new ATOM 0 HA ALA A 15 20.221 -14.994 -9.551 1.00 24.45 H new ATOM 0 HB1 ALA A 15 20.106 -13.071 -8.002 1.00 14.30 H new ATOM 0 HB2 ALA A 15 19.068 -12.834 -9.428 1.00 14.30 H new ATOM 0 HB3 ALA A 15 18.345 -13.294 -7.869 1.00 14.30 H new ATOM 203 N GLN A 16 18.622 -15.896 -6.804 1.00 20.23 N ATOM 204 CA GLN A 16 18.758 -16.665 -5.573 1.00 24.45 C ATOM 205 C GLN A 16 19.749 -16.001 -4.622 1.00 63.14 C ATOM 206 O GLN A 16 20.520 -16.678 -3.943 1.00 22.02 O ATOM 207 CB GLN A 16 19.212 -18.092 -5.885 1.00 60.44 C ATOM 208 CG GLN A 16 18.375 -18.776 -6.954 1.00 60.34 C ATOM 209 CD GLN A 16 18.792 -20.215 -7.191 1.00 11.54 C ATOM 210 OE1 GLN A 16 19.634 -20.755 -6.473 1.00 13.15 O ATOM 211 NE2 GLN A 16 18.203 -20.843 -8.201 1.00 63.43 N ATOM 0 H GLN A 16 17.687 -15.522 -6.967 1.00 20.23 H new ATOM 0 HA GLN A 16 17.783 -16.699 -5.087 1.00 24.45 H new ATOM 0 HB2 GLN A 16 20.253 -18.071 -6.208 1.00 60.44 H new ATOM 0 HB3 GLN A 16 19.174 -18.685 -4.971 1.00 60.44 H new ATOM 0 HG2 GLN A 16 17.326 -18.750 -6.660 1.00 60.34 H new ATOM 0 HG3 GLN A 16 18.459 -18.219 -7.887 1.00 60.34 H new ATOM 0 HE21 GLN A 16 17.510 -20.356 -8.770 1.00 63.43 H new ATOM 0 HE22 GLN A 16 18.443 -21.813 -8.408 1.00 63.43 H new ATOM 220 N GLN A 17 19.723 -14.673 -4.581 1.00 54.14 N ATOM 221 CA GLN A 17 20.620 -13.918 -3.715 1.00 50.30 C ATOM 222 C GLN A 17 22.075 -14.134 -4.117 1.00 21.40 C ATOM 223 O GLN A 17 22.956 -14.247 -3.263 1.00 53.35 O ATOM 224 CB GLN A 17 20.416 -14.325 -2.255 1.00 32.02 C ATOM 225 CG GLN A 17 18.954 -14.456 -1.859 1.00 20.45 C ATOM 226 CD GLN A 17 18.776 -14.821 -0.398 1.00 31.21 C ATOM 227 OE1 GLN A 17 19.688 -14.652 0.412 1.00 70.11 O ATOM 228 NE2 GLN A 17 17.597 -15.325 -0.053 1.00 13.11 N ATOM 0 H GLN A 17 19.091 -14.098 -5.137 1.00 54.14 H new ATOM 0 HA GLN A 17 20.385 -12.859 -3.826 1.00 50.30 H new ATOM 0 HB2 GLN A 17 20.918 -15.276 -2.078 1.00 32.02 H new ATOM 0 HB3 GLN A 17 20.894 -13.587 -1.611 1.00 32.02 H new ATOM 0 HG2 GLN A 17 18.441 -13.515 -2.060 1.00 20.45 H new ATOM 0 HG3 GLN A 17 18.480 -15.216 -2.480 1.00 20.45 H new ATOM 0 HE21 GLN A 17 16.869 -15.448 -0.757 1.00 13.11 H new ATOM 0 HE22 GLN A 17 17.419 -15.589 0.916 1.00 13.11 H new ATOM 237 N HIS A 18 22.321 -14.193 -5.422 1.00 40.20 N ATOM 238 CA HIS A 18 23.670 -14.396 -5.937 1.00 63.04 C ATOM 239 C HIS A 18 24.215 -13.112 -6.556 1.00 72.01 C ATOM 240 O HIS A 18 25.203 -12.553 -6.081 1.00 23.04 O ATOM 241 CB HIS A 18 23.679 -15.519 -6.975 1.00 20.34 C ATOM 242 CG HIS A 18 24.988 -15.665 -7.689 1.00 35.24 C ATOM 243 ND1 HIS A 18 25.176 -15.285 -9.001 1.00 14.14 N ATOM 244 CD2 HIS A 18 26.178 -16.152 -7.265 1.00 55.12 C ATOM 245 CE1 HIS A 18 26.424 -15.533 -9.354 1.00 1.10 C ATOM 246 NE2 HIS A 18 27.053 -16.059 -8.319 1.00 5.13 N ATOM 0 H HIS A 18 21.604 -14.103 -6.142 1.00 40.20 H new ATOM 0 HA HIS A 18 24.312 -14.677 -5.102 1.00 63.04 H new ATOM 0 HB2 HIS A 18 23.437 -16.460 -6.482 1.00 20.34 H new ATOM 0 HB3 HIS A 18 22.894 -15.332 -7.708 1.00 20.34 H new ATOM 0 HD2 HIS A 18 26.398 -16.541 -6.282 1.00 55.12 H new ATOM 0 HE1 HIS A 18 26.857 -15.339 -10.324 1.00 1.10 H new ATOM 0 HE2 HIS A 18 28.031 -16.349 -8.305 1.00 5.13 H new ATOM 254 N ASP A 19 23.564 -12.651 -7.618 1.00 50.24 N ATOM 255 CA ASP A 19 23.983 -11.433 -8.302 1.00 54.40 C ATOM 256 C ASP A 19 24.031 -10.255 -7.333 1.00 65.23 C ATOM 257 O ASP A 19 24.950 -9.437 -7.381 1.00 21.33 O ATOM 258 CB ASP A 19 23.032 -11.119 -9.458 1.00 53.21 C ATOM 259 CG ASP A 19 23.692 -10.289 -10.542 1.00 31.41 C ATOM 260 OD1 ASP A 19 23.077 -9.298 -10.989 1.00 32.33 O ATOM 261 OD2 ASP A 19 24.824 -10.631 -10.943 1.00 0.22 O ATOM 0 H ASP A 19 22.744 -13.102 -8.024 1.00 50.24 H new ATOM 0 HA ASP A 19 24.985 -11.595 -8.699 1.00 54.40 H new ATOM 0 HB2 ASP A 19 22.669 -12.052 -9.889 1.00 53.21 H new ATOM 0 HB3 ASP A 19 22.162 -10.585 -9.075 1.00 53.21 H new ATOM 266 N SER A 20 23.036 -10.175 -6.456 1.00 60.51 N ATOM 267 CA SER A 20 22.963 -9.095 -5.479 1.00 72.42 C ATOM 268 C SER A 20 24.266 -8.984 -4.694 1.00 42.52 C ATOM 269 O SER A 20 24.813 -7.893 -4.528 1.00 51.01 O ATOM 270 CB SER A 20 21.794 -9.326 -4.519 1.00 62.00 C ATOM 271 OG SER A 20 21.863 -10.614 -3.933 1.00 34.33 O ATOM 0 H SER A 20 22.269 -10.845 -6.402 1.00 60.51 H new ATOM 0 HA SER A 20 22.803 -8.161 -6.017 1.00 72.42 H new ATOM 0 HB2 SER A 20 21.805 -8.566 -3.737 1.00 62.00 H new ATOM 0 HB3 SER A 20 20.852 -9.217 -5.056 1.00 62.00 H new ATOM 0 HG SER A 20 21.106 -10.737 -3.323 1.00 34.33 H new ATOM 277 N VAL A 21 24.759 -10.120 -4.213 1.00 23.30 N ATOM 278 CA VAL A 21 25.999 -10.152 -3.446 1.00 50.01 C ATOM 279 C VAL A 21 27.135 -9.482 -4.210 1.00 42.24 C ATOM 280 O VAL A 21 28.072 -8.951 -3.613 1.00 52.34 O ATOM 281 CB VAL A 21 26.409 -11.596 -3.101 1.00 33.00 C ATOM 282 CG1 VAL A 21 27.623 -11.602 -2.185 1.00 62.21 C ATOM 283 CG2 VAL A 21 25.246 -12.341 -2.463 1.00 70.33 C ATOM 0 H VAL A 21 24.319 -11.031 -4.341 1.00 23.30 H new ATOM 0 HA VAL A 21 25.813 -9.604 -2.522 1.00 50.01 H new ATOM 0 HB VAL A 21 26.678 -12.110 -4.024 1.00 33.00 H new ATOM 0 HG11 VAL A 21 27.898 -12.631 -1.952 1.00 62.21 H new ATOM 0 HG12 VAL A 21 28.457 -11.107 -2.683 1.00 62.21 H new ATOM 0 HG13 VAL A 21 27.385 -11.072 -1.263 1.00 62.21 H new ATOM 0 HG21 VAL A 21 25.553 -13.360 -2.226 1.00 70.33 H new ATOM 0 HG22 VAL A 21 24.945 -11.830 -1.548 1.00 70.33 H new ATOM 0 HG23 VAL A 21 24.406 -12.368 -3.157 1.00 70.33 H new ATOM 293 N LYS A 22 27.046 -9.510 -5.536 1.00 4.31 N ATOM 294 CA LYS A 22 28.066 -8.904 -6.384 1.00 54.54 C ATOM 295 C LYS A 22 27.704 -7.461 -6.723 1.00 1.21 C ATOM 296 O LYS A 22 28.578 -6.643 -7.015 1.00 71.45 O ATOM 297 CB LYS A 22 28.235 -9.714 -7.672 1.00 13.34 C ATOM 298 CG LYS A 22 29.567 -9.484 -8.364 1.00 72.13 C ATOM 299 CD LYS A 22 30.675 -10.306 -7.728 1.00 2.33 C ATOM 300 CE LYS A 22 30.710 -11.721 -8.285 1.00 3.42 C ATOM 301 NZ LYS A 22 31.282 -11.762 -9.659 1.00 44.41 N ATOM 0 H LYS A 22 26.278 -9.946 -6.046 1.00 4.31 H new ATOM 0 HA LYS A 22 29.008 -8.905 -5.835 1.00 54.54 H new ATOM 0 HB2 LYS A 22 28.134 -10.774 -7.441 1.00 13.34 H new ATOM 0 HB3 LYS A 22 27.429 -9.459 -8.360 1.00 13.34 H new ATOM 0 HG2 LYS A 22 29.480 -9.744 -9.419 1.00 72.13 H new ATOM 0 HG3 LYS A 22 29.825 -8.426 -8.317 1.00 72.13 H new ATOM 0 HD2 LYS A 22 31.635 -9.821 -7.903 1.00 2.33 H new ATOM 0 HD3 LYS A 22 30.529 -10.342 -6.649 1.00 2.33 H new ATOM 0 HE2 LYS A 22 31.302 -12.356 -7.626 1.00 3.42 H new ATOM 0 HE3 LYS A 22 29.700 -12.131 -8.300 1.00 3.42 H new ATOM 0 HZ1 LYS A 22 31.462 -12.750 -9.931 1.00 44.41 H new ATOM 0 HZ2 LYS A 22 30.609 -11.336 -10.328 1.00 44.41 H new ATOM 0 HZ3 LYS A 22 32.175 -11.229 -9.679 1.00 44.41 H new ATOM 315 N LEU A 23 26.412 -7.154 -6.680 1.00 44.11 N ATOM 316 CA LEU A 23 25.935 -5.808 -6.981 1.00 23.42 C ATOM 317 C LEU A 23 24.467 -5.653 -6.597 1.00 43.21 C ATOM 318 O LEU A 23 23.583 -6.206 -7.249 1.00 33.01 O ATOM 319 CB LEU A 23 26.121 -5.501 -8.468 1.00 0.33 C ATOM 320 CG LEU A 23 26.268 -4.024 -8.834 1.00 43.51 C ATOM 321 CD1 LEU A 23 25.001 -3.258 -8.487 1.00 34.51 C ATOM 322 CD2 LEU A 23 27.471 -3.416 -8.127 1.00 12.23 C ATOM 0 H LEU A 23 25.676 -7.818 -6.440 1.00 44.11 H new ATOM 0 HA LEU A 23 26.521 -5.101 -6.395 1.00 23.42 H new ATOM 0 HB2 LEU A 23 27.005 -6.032 -8.820 1.00 0.33 H new ATOM 0 HB3 LEU A 23 25.268 -5.906 -9.012 1.00 0.33 H new ATOM 0 HG LEU A 23 26.428 -3.951 -9.910 1.00 43.51 H new ATOM 0 HD11 LEU A 23 25.125 -2.209 -8.755 1.00 34.51 H new ATOM 0 HD12 LEU A 23 24.160 -3.676 -9.040 1.00 34.51 H new ATOM 0 HD13 LEU A 23 24.808 -3.339 -7.417 1.00 34.51 H new ATOM 0 HD21 LEU A 23 27.560 -2.364 -8.399 1.00 12.23 H new ATOM 0 HD22 LEU A 23 27.341 -3.502 -7.048 1.00 12.23 H new ATOM 0 HD23 LEU A 23 28.375 -3.946 -8.426 1.00 12.23 H new ATOM 334 N GLY A 24 24.216 -4.893 -5.535 1.00 74.30 N ATOM 335 CA GLY A 24 22.853 -4.676 -5.084 1.00 64.52 C ATOM 336 C GLY A 24 22.769 -4.435 -3.590 1.00 53.11 C ATOM 337 O GLY A 24 22.417 -5.335 -2.826 1.00 44.13 O ATOM 0 H GLY A 24 24.931 -4.424 -4.979 1.00 74.30 H new ATOM 0 HA2 GLY A 24 22.431 -3.821 -5.611 1.00 64.52 H new ATOM 0 HA3 GLY A 24 22.245 -5.543 -5.344 1.00 64.52 H new ATOM 341 N THR A 25 23.093 -3.216 -3.170 1.00 21.12 N ATOM 342 CA THR A 25 23.055 -2.859 -1.757 1.00 71.42 C ATOM 343 C THR A 25 21.630 -2.905 -1.217 1.00 42.40 C ATOM 344 O THR A 25 21.402 -3.303 -0.075 1.00 13.32 O ATOM 345 CB THR A 25 23.639 -1.454 -1.517 1.00 33.33 C ATOM 346 OG1 THR A 25 23.574 -1.129 -0.124 1.00 12.23 O ATOM 347 CG2 THR A 25 22.883 -0.409 -2.323 1.00 14.03 C ATOM 0 H THR A 25 23.385 -2.459 -3.788 1.00 21.12 H new ATOM 0 HA THR A 25 23.664 -3.592 -1.229 1.00 71.42 H new ATOM 0 HB THR A 25 24.680 -1.456 -1.841 1.00 33.33 H new ATOM 0 HG1 THR A 25 23.948 -0.235 0.021 1.00 12.23 H new ATOM 0 HG21 THR A 25 23.313 0.575 -2.137 1.00 14.03 H new ATOM 0 HG22 THR A 25 22.959 -0.644 -3.385 1.00 14.03 H new ATOM 0 HG23 THR A 25 21.834 -0.408 -2.025 1.00 14.03 H new ATOM 355 N SER A 26 20.675 -2.495 -2.045 1.00 52.13 N ATOM 356 CA SER A 26 19.272 -2.486 -1.649 1.00 55.00 C ATOM 357 C SER A 26 18.640 -3.859 -1.857 1.00 55.12 C ATOM 358 O SER A 26 17.444 -4.045 -1.627 1.00 24.34 O ATOM 359 CB SER A 26 18.501 -1.431 -2.446 1.00 23.31 C ATOM 360 OG SER A 26 19.030 -0.136 -2.221 1.00 41.14 O ATOM 0 H SER A 26 20.847 -2.165 -2.995 1.00 52.13 H new ATOM 0 HA SER A 26 19.221 -2.238 -0.589 1.00 55.00 H new ATOM 0 HB2 SER A 26 18.548 -1.667 -3.509 1.00 23.31 H new ATOM 0 HB3 SER A 26 17.449 -1.452 -2.161 1.00 23.31 H new ATOM 0 HG SER A 26 18.522 0.520 -2.742 1.00 41.14 H new ATOM 366 N ILE A 27 19.450 -4.816 -2.295 1.00 24.34 N ATOM 367 CA ILE A 27 18.972 -6.172 -2.533 1.00 72.20 C ATOM 368 C ILE A 27 19.434 -7.120 -1.432 1.00 21.14 C ATOM 369 O ILE A 27 18.629 -7.834 -0.834 1.00 20.23 O ATOM 370 CB ILE A 27 19.456 -6.709 -3.893 1.00 54.01 C ATOM 371 CG1 ILE A 27 19.566 -5.568 -4.906 1.00 43.32 C ATOM 372 CG2 ILE A 27 18.511 -7.787 -4.403 1.00 64.41 C ATOM 373 CD1 ILE A 27 18.273 -4.809 -5.105 1.00 40.23 C ATOM 0 H ILE A 27 20.441 -4.677 -2.492 1.00 24.34 H new ATOM 0 HA ILE A 27 17.883 -6.126 -2.536 1.00 72.20 H new ATOM 0 HB ILE A 27 20.444 -7.151 -3.762 1.00 54.01 H new ATOM 0 HG12 ILE A 27 20.338 -4.873 -4.576 1.00 43.32 H new ATOM 0 HG13 ILE A 27 19.891 -5.974 -5.864 1.00 43.32 H new ATOM 0 HG21 ILE A 27 18.866 -8.157 -5.365 1.00 64.41 H new ATOM 0 HG22 ILE A 27 18.477 -8.609 -3.688 1.00 64.41 H new ATOM 0 HG23 ILE A 27 17.512 -7.368 -4.522 1.00 64.41 H new ATOM 0 HD11 ILE A 27 18.426 -4.015 -5.836 1.00 40.23 H new ATOM 0 HD12 ILE A 27 17.503 -5.491 -5.465 1.00 40.23 H new ATOM 0 HD13 ILE A 27 17.957 -4.373 -4.157 1.00 40.23 H new ATOM 385 N VAL A 28 20.737 -7.120 -1.167 1.00 32.33 N ATOM 386 CA VAL A 28 21.307 -7.978 -0.135 1.00 11.14 C ATOM 387 C VAL A 28 20.788 -7.595 1.247 1.00 41.22 C ATOM 388 O VAL A 28 20.852 -8.387 2.187 1.00 71.11 O ATOM 389 CB VAL A 28 22.845 -7.905 -0.131 1.00 64.44 C ATOM 390 CG1 VAL A 28 23.399 -8.252 -1.505 1.00 43.52 C ATOM 391 CG2 VAL A 28 23.312 -6.526 0.309 1.00 65.32 C ATOM 0 H VAL A 28 21.417 -6.535 -1.653 1.00 32.33 H new ATOM 0 HA VAL A 28 20.999 -8.998 -0.366 1.00 11.14 H new ATOM 0 HB VAL A 28 23.225 -8.636 0.583 1.00 64.44 H new ATOM 0 HG11 VAL A 28 24.487 -8.195 -1.483 1.00 43.52 H new ATOM 0 HG12 VAL A 28 23.094 -9.263 -1.776 1.00 43.52 H new ATOM 0 HG13 VAL A 28 23.013 -7.547 -2.241 1.00 43.52 H new ATOM 0 HG21 VAL A 28 24.401 -6.493 0.306 1.00 65.32 H new ATOM 0 HG22 VAL A 28 22.924 -5.774 -0.378 1.00 65.32 H new ATOM 0 HG23 VAL A 28 22.946 -6.322 1.315 1.00 65.32 H new ATOM 401 N ASP A 29 20.274 -6.375 1.362 1.00 22.31 N ATOM 402 CA ASP A 29 19.742 -5.886 2.629 1.00 61.51 C ATOM 403 C ASP A 29 18.238 -6.125 2.715 1.00 52.03 C ATOM 404 O ASP A 29 17.546 -5.501 3.520 1.00 73.31 O ATOM 405 CB ASP A 29 20.045 -4.396 2.793 1.00 71.23 C ATOM 406 CG ASP A 29 19.028 -3.518 2.090 1.00 21.21 C ATOM 407 OD1 ASP A 29 18.661 -3.838 0.940 1.00 62.41 O ATOM 408 OD2 ASP A 29 18.599 -2.511 2.691 1.00 75.52 O ATOM 0 H ASP A 29 20.215 -5.707 0.594 1.00 22.31 H new ATOM 0 HA ASP A 29 20.226 -6.438 3.435 1.00 61.51 H new ATOM 0 HB2 ASP A 29 20.064 -4.147 3.854 1.00 71.23 H new ATOM 0 HB3 ASP A 29 21.038 -4.184 2.398 1.00 71.23 H new ATOM 413 N ILE A 30 17.739 -7.030 1.879 1.00 11.24 N ATOM 414 CA ILE A 30 16.317 -7.350 1.861 1.00 30.13 C ATOM 415 C ILE A 30 16.090 -8.852 1.999 1.00 51.34 C ATOM 416 O ILE A 30 15.152 -9.290 2.664 1.00 74.41 O ATOM 417 CB ILE A 30 15.645 -6.857 0.566 1.00 3.11 C ATOM 418 CG1 ILE A 30 15.793 -5.340 0.435 1.00 12.41 C ATOM 419 CG2 ILE A 30 14.177 -7.256 0.546 1.00 42.40 C ATOM 420 CD1 ILE A 30 15.225 -4.574 1.609 1.00 2.35 C ATOM 0 H ILE A 30 18.298 -7.554 1.206 1.00 11.24 H new ATOM 0 HA ILE A 30 15.867 -6.837 2.711 1.00 30.13 H new ATOM 0 HB ILE A 30 16.140 -7.326 -0.284 1.00 3.11 H new ATOM 0 HG12 ILE A 30 16.849 -5.094 0.328 1.00 12.41 H new ATOM 0 HG13 ILE A 30 15.295 -5.012 -0.478 1.00 12.41 H new ATOM 0 HG21 ILE A 30 13.716 -6.900 -0.375 1.00 42.40 H new ATOM 0 HG22 ILE A 30 14.094 -8.342 0.598 1.00 42.40 H new ATOM 0 HG23 ILE A 30 13.668 -6.812 1.401 1.00 42.40 H new ATOM 0 HD11 ILE A 30 15.365 -3.505 1.448 1.00 2.35 H new ATOM 0 HD12 ILE A 30 14.161 -4.790 1.704 1.00 2.35 H new ATOM 0 HD13 ILE A 30 15.739 -4.874 2.522 1.00 2.35 H new ATOM 432 N VAL A 31 16.957 -9.636 1.366 1.00 72.12 N ATOM 433 CA VAL A 31 16.853 -11.089 1.419 1.00 21.44 C ATOM 434 C VAL A 31 17.434 -11.634 2.719 1.00 33.25 C ATOM 435 O VAL A 31 17.061 -12.716 3.172 1.00 12.14 O ATOM 436 CB VAL A 31 17.578 -11.748 0.231 1.00 50.14 C ATOM 437 CG1 VAL A 31 16.965 -11.295 -1.086 1.00 4.11 C ATOM 438 CG2 VAL A 31 19.065 -11.432 0.273 1.00 44.13 C ATOM 0 H VAL A 31 17.739 -9.289 0.811 1.00 72.12 H new ATOM 0 HA VAL A 31 15.792 -11.332 1.367 1.00 21.44 H new ATOM 0 HB VAL A 31 17.457 -12.829 0.308 1.00 50.14 H new ATOM 0 HG11 VAL A 31 17.490 -11.771 -1.914 1.00 4.11 H new ATOM 0 HG12 VAL A 31 15.912 -11.577 -1.114 1.00 4.11 H new ATOM 0 HG13 VAL A 31 17.053 -10.212 -1.175 1.00 4.11 H new ATOM 0 HG21 VAL A 31 19.562 -11.906 -0.574 1.00 44.13 H new ATOM 0 HG22 VAL A 31 19.209 -10.353 0.221 1.00 44.13 H new ATOM 0 HG23 VAL A 31 19.491 -11.811 1.202 1.00 44.13 H new ATOM 448 N ALA A 32 18.349 -10.877 3.316 1.00 53.14 N ATOM 449 CA ALA A 32 18.979 -11.282 4.566 1.00 65.34 C ATOM 450 C ALA A 32 18.592 -10.346 5.705 1.00 2.20 C ATOM 451 O ALA A 32 18.379 -10.783 6.835 1.00 71.01 O ATOM 452 CB ALA A 32 20.492 -11.323 4.405 1.00 71.55 C ATOM 0 H ALA A 32 18.670 -9.979 2.953 1.00 53.14 H new ATOM 0 HA ALA A 32 18.623 -12.282 4.816 1.00 65.34 H new ATOM 0 HB1 ALA A 32 20.950 -11.627 5.346 1.00 71.55 H new ATOM 0 HB2 ALA A 32 20.756 -12.038 3.626 1.00 71.55 H new ATOM 0 HB3 ALA A 32 20.855 -10.333 4.128 1.00 71.55 H new ATOM 458 N ASN A 33 18.504 -9.055 5.400 1.00 31.20 N ATOM 459 CA ASN A 33 18.143 -8.056 6.400 1.00 65.52 C ATOM 460 C ASN A 33 16.636 -7.821 6.414 1.00 2.42 C ATOM 461 O ASN A 33 15.970 -8.057 7.421 1.00 72.31 O ATOM 462 CB ASN A 33 18.874 -6.741 6.123 1.00 2.04 C ATOM 463 CG ASN A 33 20.202 -6.653 6.851 1.00 32.11 C ATOM 464 OD1 ASN A 33 21.137 -7.396 6.552 1.00 34.41 O ATOM 465 ND2 ASN A 33 20.290 -5.741 7.813 1.00 61.44 N ATOM 0 H ASN A 33 18.678 -8.676 4.469 1.00 31.20 H new ATOM 0 HA ASN A 33 18.443 -8.431 7.378 1.00 65.52 H new ATOM 0 HB2 ASN A 33 19.043 -6.641 5.051 1.00 2.04 H new ATOM 0 HB3 ASN A 33 18.241 -5.906 6.425 1.00 2.04 H new ATOM 0 HD21 ASN A 33 21.158 -5.635 8.338 1.00 61.44 H new ATOM 0 HD22 ASN A 33 19.489 -5.146 8.027 1.00 61.44 H new ATOM 472 N GLY A 34 16.105 -7.353 5.289 1.00 50.43 N ATOM 473 CA GLY A 34 14.680 -7.093 5.193 1.00 44.13 C ATOM 474 C GLY A 34 13.844 -8.290 5.599 1.00 1.01 C ATOM 475 O GLY A 34 12.724 -8.137 6.086 1.00 32.42 O ATOM 0 H GLY A 34 16.636 -7.149 4.442 1.00 50.43 H new ATOM 0 HA2 GLY A 34 14.425 -6.244 5.827 1.00 44.13 H new ATOM 0 HA3 GLY A 34 14.433 -6.812 4.169 1.00 44.13 H new ATOM 479 N VAL A 35 14.388 -9.486 5.397 1.00 2.04 N ATOM 480 CA VAL A 35 13.685 -10.715 5.746 1.00 54.53 C ATOM 481 C VAL A 35 13.445 -10.803 7.249 1.00 72.33 C ATOM 482 O VAL A 35 12.480 -11.420 7.699 1.00 51.43 O ATOM 483 CB VAL A 35 14.468 -11.959 5.288 1.00 72.15 C ATOM 484 CG1 VAL A 35 15.761 -12.096 6.076 1.00 65.23 C ATOM 485 CG2 VAL A 35 13.612 -13.209 5.430 1.00 42.22 C ATOM 0 H VAL A 35 15.314 -9.630 4.993 1.00 2.04 H new ATOM 0 HA VAL A 35 12.726 -10.689 5.229 1.00 54.53 H new ATOM 0 HB VAL A 35 14.724 -11.839 4.235 1.00 72.15 H new ATOM 0 HG11 VAL A 35 16.301 -12.981 5.738 1.00 65.23 H new ATOM 0 HG12 VAL A 35 16.379 -11.212 5.918 1.00 65.23 H new ATOM 0 HG13 VAL A 35 15.532 -12.194 7.137 1.00 65.23 H new ATOM 0 HG21 VAL A 35 14.181 -14.079 5.102 1.00 42.22 H new ATOM 0 HG22 VAL A 35 13.324 -13.336 6.474 1.00 42.22 H new ATOM 0 HG23 VAL A 35 12.717 -13.109 4.816 1.00 42.22 H new ATOM 495 N GLY A 36 14.331 -10.182 8.022 1.00 73.14 N ATOM 496 CA GLY A 36 14.198 -10.203 9.467 1.00 53.54 C ATOM 497 C GLY A 36 12.851 -9.685 9.932 1.00 4.33 C ATOM 498 O GLY A 36 12.348 -10.095 10.979 1.00 71.32 O ATOM 0 H GLY A 36 15.138 -9.665 7.673 1.00 73.14 H new ATOM 0 HA2 GLY A 36 14.336 -11.223 9.827 1.00 53.54 H new ATOM 0 HA3 GLY A 36 14.989 -9.599 9.911 1.00 53.54 H new ATOM 502 N LEU A 37 12.267 -8.779 9.156 1.00 73.44 N ATOM 503 CA LEU A 37 10.970 -8.203 9.495 1.00 44.31 C ATOM 504 C LEU A 37 9.836 -9.143 9.099 1.00 10.35 C ATOM 505 O LEU A 37 8.715 -9.024 9.597 1.00 62.14 O ATOM 506 CB LEU A 37 10.794 -6.851 8.800 1.00 33.34 C ATOM 507 CG LEU A 37 11.420 -5.648 9.505 1.00 2.51 C ATOM 508 CD1 LEU A 37 12.905 -5.556 9.188 1.00 73.32 C ATOM 509 CD2 LEU A 37 10.707 -4.364 9.104 1.00 64.30 C ATOM 0 H LEU A 37 12.671 -8.427 8.288 1.00 73.44 H new ATOM 0 HA LEU A 37 10.935 -8.057 10.575 1.00 44.31 H new ATOM 0 HB2 LEU A 37 11.219 -6.922 7.799 1.00 33.34 H new ATOM 0 HB3 LEU A 37 9.727 -6.662 8.681 1.00 33.34 H new ATOM 0 HG LEU A 37 11.307 -5.783 10.581 1.00 2.51 H new ATOM 0 HD11 LEU A 37 13.333 -4.694 9.699 1.00 73.32 H new ATOM 0 HD12 LEU A 37 13.406 -6.463 9.526 1.00 73.32 H new ATOM 0 HD13 LEU A 37 13.041 -5.445 8.112 1.00 73.32 H new ATOM 0 HD21 LEU A 37 11.166 -3.518 9.616 1.00 64.30 H new ATOM 0 HD22 LEU A 37 10.788 -4.224 8.026 1.00 64.30 H new ATOM 0 HD23 LEU A 37 9.655 -4.429 9.383 1.00 64.30 H new ATOM 521 N LEU A 38 10.134 -10.078 8.204 1.00 3.51 N ATOM 522 CA LEU A 38 9.140 -11.040 7.743 1.00 21.51 C ATOM 523 C LEU A 38 8.970 -12.172 8.752 1.00 75.14 C ATOM 524 O LEU A 38 7.854 -12.490 9.160 1.00 74.41 O ATOM 525 CB LEU A 38 9.546 -11.611 6.383 1.00 1.11 C ATOM 526 CG LEU A 38 9.308 -10.703 5.176 1.00 4.42 C ATOM 527 CD1 LEU A 38 7.851 -10.273 5.110 1.00 0.24 C ATOM 528 CD2 LEU A 38 10.223 -9.487 5.235 1.00 75.50 C ATOM 0 H LEU A 38 11.056 -10.190 7.783 1.00 3.51 H new ATOM 0 HA LEU A 38 8.187 -10.521 7.642 1.00 21.51 H new ATOM 0 HB2 LEU A 38 10.606 -11.864 6.419 1.00 1.11 H new ATOM 0 HB3 LEU A 38 9.002 -12.542 6.225 1.00 1.11 H new ATOM 0 HG LEU A 38 9.541 -11.265 4.271 1.00 4.42 H new ATOM 0 HD11 LEU A 38 7.701 -9.627 4.245 1.00 0.24 H new ATOM 0 HD12 LEU A 38 7.215 -11.154 5.020 1.00 0.24 H new ATOM 0 HD13 LEU A 38 7.591 -9.729 6.018 1.00 0.24 H new ATOM 0 HD21 LEU A 38 10.040 -8.852 4.368 1.00 75.50 H new ATOM 0 HD22 LEU A 38 10.022 -8.924 6.146 1.00 75.50 H new ATOM 0 HD23 LEU A 38 11.263 -9.814 5.232 1.00 75.50 H new ATOM 540 N GLY A 39 10.085 -12.775 9.151 1.00 22.21 N ATOM 541 CA GLY A 39 10.038 -13.863 10.110 1.00 34.33 C ATOM 542 C GLY A 39 9.391 -13.455 11.419 1.00 2.41 C ATOM 543 O GLY A 39 8.956 -14.303 12.197 1.00 32.53 O ATOM 0 H GLY A 39 11.021 -12.530 8.827 1.00 22.21 H new ATOM 0 HA2 GLY A 39 9.485 -14.698 9.680 1.00 34.33 H new ATOM 0 HA3 GLY A 39 11.051 -14.217 10.304 1.00 34.33 H new ATOM 547 N LYS A 40 9.329 -12.150 11.665 1.00 64.25 N ATOM 548 CA LYS A 40 8.732 -11.629 12.888 1.00 2.13 C ATOM 549 C LYS A 40 7.224 -11.857 12.898 1.00 21.40 C ATOM 550 O LYS A 40 6.673 -12.393 13.861 1.00 42.21 O ATOM 551 CB LYS A 40 9.033 -10.135 13.031 1.00 24.32 C ATOM 552 CG LYS A 40 8.601 -9.553 14.366 1.00 44.33 C ATOM 553 CD LYS A 40 7.164 -9.061 14.320 1.00 4.24 C ATOM 554 CE LYS A 40 6.888 -8.045 15.418 1.00 2.31 C ATOM 555 NZ LYS A 40 5.506 -7.496 15.331 1.00 24.44 N ATOM 0 H LYS A 40 9.686 -11.434 11.032 1.00 64.25 H new ATOM 0 HA LYS A 40 9.168 -12.164 13.731 1.00 2.13 H new ATOM 0 HB2 LYS A 40 10.104 -9.975 12.904 1.00 24.32 H new ATOM 0 HB3 LYS A 40 8.532 -9.593 12.229 1.00 24.32 H new ATOM 0 HG2 LYS A 40 8.703 -10.310 15.144 1.00 44.33 H new ATOM 0 HG3 LYS A 40 9.261 -8.728 14.635 1.00 44.33 H new ATOM 0 HD2 LYS A 40 6.963 -8.611 13.348 1.00 4.24 H new ATOM 0 HD3 LYS A 40 6.485 -9.907 14.426 1.00 4.24 H new ATOM 0 HE2 LYS A 40 7.032 -8.514 16.391 1.00 2.31 H new ATOM 0 HE3 LYS A 40 7.608 -7.230 15.348 1.00 2.31 H new ATOM 0 HZ1 LYS A 40 5.357 -6.808 16.096 1.00 24.44 H new ATOM 0 HZ2 LYS A 40 5.376 -7.026 14.412 1.00 24.44 H new ATOM 0 HZ3 LYS A 40 4.818 -8.271 15.424 1.00 24.44 H new ATOM 569 N LEU A 41 6.562 -11.450 11.821 1.00 72.00 N ATOM 570 CA LEU A 41 5.117 -11.612 11.705 1.00 53.13 C ATOM 571 C LEU A 41 4.766 -12.983 11.135 1.00 3.14 C ATOM 572 O LEU A 41 3.950 -13.711 11.700 1.00 30.23 O ATOM 573 CB LEU A 41 4.530 -10.513 10.816 1.00 24.24 C ATOM 574 CG LEU A 41 3.013 -10.541 10.628 1.00 43.14 C ATOM 575 CD1 LEU A 41 2.471 -9.130 10.456 1.00 31.45 C ATOM 576 CD2 LEU A 41 2.640 -11.406 9.433 1.00 62.41 C ATOM 0 H LEU A 41 7.003 -11.005 11.016 1.00 72.00 H new ATOM 0 HA LEU A 41 4.687 -11.533 12.703 1.00 53.13 H new ATOM 0 HB2 LEU A 41 4.806 -9.546 11.237 1.00 24.24 H new ATOM 0 HB3 LEU A 41 4.999 -10.578 9.834 1.00 24.24 H new ATOM 0 HG LEU A 41 2.563 -10.975 11.521 1.00 43.14 H new ATOM 0 HD11 LEU A 41 1.390 -9.169 10.323 1.00 31.45 H new ATOM 0 HD12 LEU A 41 2.707 -8.539 11.341 1.00 31.45 H new ATOM 0 HD13 LEU A 41 2.927 -8.669 9.580 1.00 31.45 H new ATOM 0 HD21 LEU A 41 1.557 -11.415 9.314 1.00 62.41 H new ATOM 0 HD22 LEU A 41 3.101 -11.000 8.532 1.00 62.41 H new ATOM 0 HD23 LEU A 41 2.995 -12.424 9.595 1.00 62.41 H new ATOM 588 N PHE A 42 5.390 -13.330 10.015 1.00 45.54 N ATOM 589 CA PHE A 42 5.146 -14.614 9.369 1.00 32.11 C ATOM 590 C PHE A 42 5.930 -15.727 10.058 1.00 35.24 C ATOM 591 O PHE A 42 5.365 -16.536 10.794 1.00 54.42 O ATOM 592 CB PHE A 42 5.529 -14.546 7.889 1.00 34.32 C ATOM 593 CG PHE A 42 4.729 -13.543 7.109 1.00 41.44 C ATOM 594 CD1 PHE A 42 3.649 -13.945 6.340 1.00 40.45 C ATOM 595 CD2 PHE A 42 5.058 -12.197 7.143 1.00 21.15 C ATOM 596 CE1 PHE A 42 2.911 -13.024 5.620 1.00 10.52 C ATOM 597 CE2 PHE A 42 4.324 -11.271 6.427 1.00 74.53 C ATOM 598 CZ PHE A 42 3.250 -11.685 5.663 1.00 35.32 C ATOM 0 H PHE A 42 6.069 -12.739 9.535 1.00 45.54 H new ATOM 0 HA PHE A 42 4.082 -14.837 9.452 1.00 32.11 H new ATOM 0 HB2 PHE A 42 6.587 -14.298 7.807 1.00 34.32 H new ATOM 0 HB3 PHE A 42 5.397 -15.531 7.442 1.00 34.32 H new ATOM 0 HD1 PHE A 42 3.380 -14.990 6.303 1.00 40.45 H new ATOM 0 HD2 PHE A 42 5.898 -11.868 7.736 1.00 21.15 H new ATOM 0 HE1 PHE A 42 2.071 -13.350 5.025 1.00 10.52 H new ATOM 0 HE2 PHE A 42 4.590 -10.225 6.465 1.00 74.53 H new ATOM 0 HZ PHE A 42 2.676 -10.963 5.100 1.00 35.32 H new ATOM 608 N GLY A 43 7.236 -15.762 9.814 1.00 61.03 N ATOM 609 CA GLY A 43 8.077 -16.780 10.417 1.00 52.51 C ATOM 610 C GLY A 43 8.793 -17.627 9.384 1.00 34.31 C ATOM 611 O GLY A 43 8.882 -18.847 9.525 1.00 32.14 O ATOM 0 H GLY A 43 7.727 -15.104 9.209 1.00 61.03 H new ATOM 0 HA2 GLY A 43 8.813 -16.303 11.064 1.00 52.51 H new ATOM 0 HA3 GLY A 43 7.466 -17.424 11.050 1.00 52.51 H new ATOM 615 N PHE A 44 9.303 -16.981 8.341 1.00 11.01 N ATOM 616 CA PHE A 44 10.012 -17.684 7.278 1.00 2.05 C ATOM 617 C PHE A 44 11.109 -18.575 7.854 1.00 62.12 C ATOM 618 O PHE A 44 11.394 -19.647 7.322 1.00 74.42 O ATOM 619 CB PHE A 44 10.617 -16.683 6.292 1.00 65.53 C ATOM 620 CG PHE A 44 9.633 -16.168 5.281 1.00 1.12 C ATOM 621 CD1 PHE A 44 8.871 -17.045 4.527 1.00 60.14 C ATOM 622 CD2 PHE A 44 9.470 -14.806 5.085 1.00 3.25 C ATOM 623 CE1 PHE A 44 7.964 -16.574 3.596 1.00 11.01 C ATOM 624 CE2 PHE A 44 8.565 -14.329 4.157 1.00 54.12 C ATOM 625 CZ PHE A 44 7.811 -15.214 3.410 1.00 4.04 C ATOM 0 H PHE A 44 9.239 -15.972 8.209 1.00 11.01 H new ATOM 0 HA PHE A 44 9.295 -18.314 6.751 1.00 2.05 H new ATOM 0 HB2 PHE A 44 11.029 -15.841 6.848 1.00 65.53 H new ATOM 0 HB3 PHE A 44 11.448 -17.157 5.770 1.00 65.53 H new ATOM 0 HD1 PHE A 44 8.987 -18.109 4.668 1.00 60.14 H new ATOM 0 HD2 PHE A 44 10.057 -14.109 5.665 1.00 3.25 H new ATOM 0 HE1 PHE A 44 7.376 -17.269 3.015 1.00 11.01 H new ATOM 0 HE2 PHE A 44 8.447 -13.265 4.015 1.00 54.12 H new ATOM 0 HZ PHE A 44 7.104 -14.843 2.683 1.00 4.04 H new TER 635 PHE A 44