USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 329 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 3 SER OG : rot -34:sc= 1.3 USER MOD Single : A 5 SER OG : rot 180:sc= 0.014 USER MOD Single : A 8 GLN : amide:sc= -6.63! C(o=-6.6!,f=-3!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HE2:sc= 0.591 K(o=0.59,f=-4.9!) USER MOD Single : A 12 ASN : amide:sc= -0.0264 K(o=-0.026,f=-1.5) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -1.49! K(o=-1.5!,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.882 X(o=-0.88,f=-1.2) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 149:sc= 0 (180deg=-1.32!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc=-0.00126 (180deg=-0.094) USER MOD Single : A 31 GLN : amide:sc= -4.05! K(o=-4!,f=-0.42) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 35 ASN : amide:sc= -0.0132! K(o=-0.013!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 18.921 -4.527 -3.668 1.00 6.80 N ATOM 2 CA PRO A 1 18.445 -3.475 -2.749 1.00 6.23 C ATOM 3 C PRO A 1 18.232 -4.028 -1.343 1.00 6.01 C ATOM 4 O PRO A 1 17.159 -4.541 -1.023 1.00 5.64 O ATOM 5 CB PRO A 1 17.145 -2.897 -3.292 1.00 6.06 C ATOM 6 CG PRO A 1 16.857 -3.734 -4.490 1.00 6.65 C ATOM 7 CD PRO A 1 18.179 -4.326 -4.924 1.00 7.01 C ATOM 0 H2 PRO A 1 18.746 -5.456 -3.284 1.00 6.80 H new ATOM 0 H3 PRO A 1 19.927 -4.452 -3.821 1.00 6.80 H new ATOM 0 HA PRO A 1 19.200 -2.692 -2.684 1.00 6.23 H new ATOM 0 HB2 PRO A 1 16.342 -2.960 -2.558 1.00 6.06 H new ATOM 0 HB3 PRO A 1 17.254 -1.845 -3.556 1.00 6.06 H new ATOM 0 HG2 PRO A 1 16.139 -4.519 -4.252 1.00 6.65 H new ATOM 0 HG3 PRO A 1 16.420 -3.133 -5.288 1.00 6.65 H new ATOM 0 HD2 PRO A 1 18.037 -5.266 -5.457 1.00 7.01 H new ATOM 0 HD3 PRO A 1 18.713 -3.655 -5.598 1.00 7.01 H new ATOM 17 N PRO A 2 19.266 -3.953 -0.492 1.00 6.54 N ATOM 18 CA PRO A 2 19.182 -4.371 0.897 1.00 6.81 C ATOM 19 C PRO A 2 18.853 -3.201 1.824 1.00 6.30 C ATOM 20 O PRO A 2 18.326 -2.182 1.372 1.00 5.76 O ATOM 21 CB PRO A 2 20.592 -4.895 1.159 1.00 7.86 C ATOM 22 CG PRO A 2 21.487 -4.109 0.245 1.00 8.04 C ATOM 23 CD PRO A 2 20.614 -3.470 -0.814 1.00 7.24 C ATOM 0 HA PRO A 2 18.394 -5.101 1.080 1.00 6.81 H new ATOM 0 HB2 PRO A 2 20.875 -4.755 2.202 1.00 7.86 H new ATOM 0 HB3 PRO A 2 20.659 -5.963 0.951 1.00 7.86 H new ATOM 0 HG2 PRO A 2 22.031 -3.347 0.804 1.00 8.04 H new ATOM 0 HG3 PRO A 2 22.231 -4.759 -0.214 1.00 8.04 H new ATOM 0 HD2 PRO A 2 20.669 -2.382 -0.775 1.00 7.24 H new ATOM 0 HD3 PRO A 2 20.918 -3.769 -1.817 1.00 7.24 H new ATOM 31 N SER A 3 19.183 -3.325 3.104 1.00 6.73 N ATOM 32 CA SER A 3 18.940 -2.243 4.055 1.00 6.64 C ATOM 33 C SER A 3 19.876 -1.062 3.803 1.00 6.39 C ATOM 34 O SER A 3 19.655 0.038 4.311 1.00 6.48 O ATOM 35 CB SER A 3 19.082 -2.748 5.491 1.00 7.93 C ATOM 36 OG SER A 3 18.056 -3.677 5.793 1.00 8.52 O ATOM 0 H SER A 3 19.616 -4.156 3.507 1.00 6.73 H new ATOM 0 HA SER A 3 17.918 -1.894 3.910 1.00 6.64 H new ATOM 0 HB2 SER A 3 20.057 -3.218 5.623 1.00 7.93 H new ATOM 0 HB3 SER A 3 19.036 -1.908 6.184 1.00 7.93 H new ATOM 0 HG SER A 3 17.235 -3.423 5.322 1.00 8.52 H new ATOM 42 N VAL A 4 20.905 -1.295 2.991 1.00 6.40 N ATOM 43 CA VAL A 4 21.859 -0.257 2.627 1.00 6.60 C ATOM 44 C VAL A 4 21.160 0.928 1.966 1.00 5.64 C ATOM 45 O VAL A 4 21.423 2.085 2.297 1.00 5.94 O ATOM 46 CB VAL A 4 22.931 -0.809 1.660 1.00 7.26 C ATOM 47 CG1 VAL A 4 23.913 0.278 1.249 1.00 7.27 C ATOM 48 CG2 VAL A 4 23.666 -1.983 2.283 1.00 8.21 C ATOM 0 H VAL A 4 21.098 -2.204 2.570 1.00 6.40 H new ATOM 0 HA VAL A 4 22.337 0.077 3.548 1.00 6.60 H new ATOM 0 HB VAL A 4 22.420 -1.159 0.763 1.00 7.26 H new ATOM 0 HG11 VAL A 4 24.655 -0.140 0.569 1.00 7.27 H new ATOM 0 HG12 VAL A 4 23.376 1.084 0.749 1.00 7.27 H new ATOM 0 HG13 VAL A 4 24.413 0.670 2.135 1.00 7.27 H new ATOM 0 HG21 VAL A 4 24.415 -2.355 1.585 1.00 8.21 H new ATOM 0 HG22 VAL A 4 24.155 -1.660 3.202 1.00 8.21 H new ATOM 0 HG23 VAL A 4 22.956 -2.778 2.510 1.00 8.21 H new ATOM 58 N SER A 5 20.249 0.642 1.048 1.00 4.77 N ATOM 59 CA SER A 5 19.603 1.694 0.288 1.00 4.08 C ATOM 60 C SER A 5 18.333 2.198 0.951 1.00 3.34 C ATOM 61 O SER A 5 17.801 3.226 0.542 1.00 3.23 O ATOM 62 CB SER A 5 19.325 1.235 -1.137 1.00 4.20 C ATOM 63 OG SER A 5 18.800 -0.081 -1.162 1.00 4.47 O ATOM 0 H SER A 5 19.944 -0.303 0.815 1.00 4.77 H new ATOM 0 HA SER A 5 20.296 2.535 0.258 1.00 4.08 H new ATOM 0 HB2 SER A 5 18.620 1.919 -1.610 1.00 4.20 H new ATOM 0 HB3 SER A 5 20.246 1.272 -1.719 1.00 4.20 H new ATOM 0 HG SER A 5 18.630 -0.348 -2.090 1.00 4.47 H new ATOM 69 N GLU A 6 17.863 1.518 1.995 1.00 3.43 N ATOM 70 CA GLU A 6 16.699 1.992 2.738 1.00 3.30 C ATOM 71 C GLU A 6 16.949 3.393 3.296 1.00 3.39 C ATOM 72 O GLU A 6 16.015 4.110 3.651 1.00 3.52 O ATOM 73 CB GLU A 6 16.356 1.036 3.879 1.00 4.24 C ATOM 74 CG GLU A 6 15.966 -0.355 3.419 1.00 4.80 C ATOM 75 CD GLU A 6 15.431 -1.204 4.554 1.00 5.80 C ATOM 76 OE1 GLU A 6 14.391 -0.829 5.136 1.00 6.37 O ATOM 77 OE2 GLU A 6 16.030 -2.251 4.867 1.00 6.26 O ATOM 0 H GLU A 6 18.265 0.647 2.342 1.00 3.43 H new ATOM 0 HA GLU A 6 15.856 2.031 2.048 1.00 3.30 H new ATOM 0 HB2 GLU A 6 17.214 0.960 4.547 1.00 4.24 H new ATOM 0 HB3 GLU A 6 15.537 1.459 4.460 1.00 4.24 H new ATOM 0 HG2 GLU A 6 15.210 -0.279 2.637 1.00 4.80 H new ATOM 0 HG3 GLU A 6 16.833 -0.846 2.977 1.00 4.80 H new ATOM 84 N ILE A 7 18.220 3.769 3.364 1.00 3.83 N ATOM 85 CA ILE A 7 18.608 5.086 3.836 1.00 4.52 C ATOM 86 C ILE A 7 18.288 6.164 2.800 1.00 4.61 C ATOM 87 O ILE A 7 17.471 7.045 3.051 1.00 5.08 O ATOM 88 CB ILE A 7 20.116 5.142 4.173 1.00 5.63 C ATOM 89 CG1 ILE A 7 20.484 4.046 5.181 1.00 6.10 C ATOM 90 CG2 ILE A 7 20.490 6.514 4.719 1.00 6.54 C ATOM 91 CD1 ILE A 7 19.774 4.171 6.512 1.00 6.18 C ATOM 0 H ILE A 7 19.003 3.173 3.095 1.00 3.83 H new ATOM 0 HA ILE A 7 18.032 5.277 4.742 1.00 4.52 H new ATOM 0 HB ILE A 7 20.679 4.970 3.256 1.00 5.63 H new ATOM 0 HG12 ILE A 7 20.251 3.074 4.746 1.00 6.10 H new ATOM 0 HG13 ILE A 7 21.560 4.070 5.351 1.00 6.10 H new ATOM 0 HG21 ILE A 7 21.555 6.535 4.951 1.00 6.54 H new ATOM 0 HG22 ILE A 7 20.266 7.276 3.973 1.00 6.54 H new ATOM 0 HG23 ILE A 7 19.917 6.714 5.625 1.00 6.54 H new ATOM 0 HD11 ILE A 7 20.087 3.360 7.169 1.00 6.18 H new ATOM 0 HD12 ILE A 7 20.026 5.127 6.970 1.00 6.18 H new ATOM 0 HD13 ILE A 7 18.697 4.116 6.356 1.00 6.18 H new ATOM 103 N GLN A 8 18.906 6.077 1.624 1.00 4.60 N ATOM 104 CA GLN A 8 18.799 7.156 0.649 1.00 5.35 C ATOM 105 C GLN A 8 17.814 6.832 -0.472 1.00 4.94 C ATOM 106 O GLN A 8 17.567 7.661 -1.347 1.00 5.66 O ATOM 107 CB GLN A 8 20.173 7.552 0.076 1.00 6.24 C ATOM 108 CG GLN A 8 20.975 6.432 -0.576 1.00 6.35 C ATOM 109 CD GLN A 8 21.624 5.492 0.425 1.00 6.13 C ATOM 110 OE1 GLN A 8 22.715 5.761 0.929 1.00 6.54 O ATOM 111 NE2 GLN A 8 20.995 4.358 0.669 1.00 5.87 N ATOM 0 H GLN A 8 19.476 5.285 1.328 1.00 4.60 H new ATOM 0 HA GLN A 8 18.403 8.015 1.190 1.00 5.35 H new ATOM 0 HB2 GLN A 8 20.023 8.341 -0.661 1.00 6.24 H new ATOM 0 HB3 GLN A 8 20.771 7.978 0.882 1.00 6.24 H new ATOM 0 HG2 GLN A 8 20.318 5.858 -1.229 1.00 6.35 H new ATOM 0 HG3 GLN A 8 21.749 6.869 -1.207 1.00 6.35 H new ATOM 0 HE21 GLN A 8 20.092 4.171 0.232 1.00 5.87 H new ATOM 0 HE22 GLN A 8 21.411 3.668 1.294 1.00 5.87 H new ATOM 120 N LEU A 9 17.264 5.628 -0.460 1.00 4.15 N ATOM 121 CA LEU A 9 16.135 5.309 -1.330 1.00 4.29 C ATOM 122 C LEU A 9 14.847 5.328 -0.517 1.00 3.89 C ATOM 123 O LEU A 9 13.749 5.329 -1.071 1.00 4.61 O ATOM 124 CB LEU A 9 16.310 3.953 -2.029 1.00 4.23 C ATOM 125 CG LEU A 9 17.211 3.947 -3.274 1.00 4.89 C ATOM 126 CD1 LEU A 9 16.702 4.938 -4.309 1.00 5.68 C ATOM 127 CD2 LEU A 9 18.658 4.251 -2.910 1.00 5.35 C ATOM 0 H LEU A 9 17.575 4.860 0.135 1.00 4.15 H new ATOM 0 HA LEU A 9 16.087 6.066 -2.113 1.00 4.29 H new ATOM 0 HB2 LEU A 9 16.717 3.245 -1.307 1.00 4.23 H new ATOM 0 HB3 LEU A 9 15.325 3.585 -2.316 1.00 4.23 H new ATOM 0 HG LEU A 9 17.177 2.946 -3.705 1.00 4.89 H new ATOM 0 HD11 LEU A 9 17.354 4.919 -5.183 1.00 5.68 H new ATOM 0 HD12 LEU A 9 15.689 4.666 -4.606 1.00 5.68 H new ATOM 0 HD13 LEU A 9 16.698 5.941 -3.882 1.00 5.68 H new ATOM 0 HD21 LEU A 9 19.270 4.239 -3.812 1.00 5.35 H new ATOM 0 HD22 LEU A 9 18.717 5.235 -2.444 1.00 5.35 H new ATOM 0 HD23 LEU A 9 19.024 3.497 -2.213 1.00 5.35 H new ATOM 139 N MET A 10 15.022 5.353 0.814 1.00 3.12 N ATOM 140 CA MET A 10 13.935 5.463 1.779 1.00 3.13 C ATOM 141 C MET A 10 13.087 4.197 1.862 1.00 3.16 C ATOM 142 O MET A 10 12.708 3.612 0.852 1.00 2.77 O ATOM 143 CB MET A 10 13.060 6.665 1.444 1.00 3.04 C ATOM 144 CG MET A 10 13.714 8.000 1.741 1.00 3.79 C ATOM 145 SD MET A 10 12.629 9.395 1.386 1.00 4.36 S ATOM 146 CE MET A 10 13.731 10.765 1.716 1.00 5.35 C ATOM 0 H MET A 10 15.943 5.296 1.250 1.00 3.12 H new ATOM 0 HA MET A 10 14.390 5.601 2.760 1.00 3.13 H new ATOM 0 HB2 MET A 10 12.796 6.627 0.387 1.00 3.04 H new ATOM 0 HB3 MET A 10 12.130 6.594 2.007 1.00 3.04 H new ATOM 0 HG2 MET A 10 14.009 8.031 2.790 1.00 3.79 H new ATOM 0 HG3 MET A 10 14.626 8.094 1.151 1.00 3.79 H new ATOM 0 HE1 MET A 10 13.206 11.704 1.541 1.00 5.35 H new ATOM 0 HE2 MET A 10 14.064 10.723 2.753 1.00 5.35 H new ATOM 0 HE3 MET A 10 14.595 10.704 1.055 1.00 5.35 H new ATOM 156 N HIS A 11 12.809 3.757 3.082 1.00 4.05 N ATOM 157 CA HIS A 11 11.802 2.723 3.290 1.00 4.55 C ATOM 158 C HIS A 11 10.512 3.370 3.760 1.00 4.68 C ATOM 159 O HIS A 11 9.476 2.724 3.862 1.00 5.12 O ATOM 160 CB HIS A 11 12.262 1.619 4.261 1.00 5.74 C ATOM 161 CG HIS A 11 12.682 2.066 5.635 1.00 6.26 C ATOM 162 ND1 HIS A 11 13.724 1.472 6.310 1.00 6.93 N ATOM 163 CD2 HIS A 11 12.190 3.014 6.471 1.00 6.58 C ATOM 164 CE1 HIS A 11 13.858 2.031 7.496 1.00 7.56 C ATOM 165 NE2 HIS A 11 12.940 2.969 7.619 1.00 7.39 N ATOM 0 H HIS A 11 13.259 4.094 3.933 1.00 4.05 H new ATOM 0 HA HIS A 11 11.635 2.222 2.336 1.00 4.55 H new ATOM 0 HB2 HIS A 11 11.450 0.900 4.369 1.00 5.74 H new ATOM 0 HB3 HIS A 11 13.098 1.089 3.804 1.00 5.74 H new ATOM 0 HD1 HIS A 11 14.304 0.715 5.948 1.00 6.93 H new ATOM 0 HD2 HIS A 11 11.363 3.679 6.271 1.00 6.58 H new ATOM 0 HE1 HIS A 11 14.594 1.766 8.240 1.00 7.56 H new ATOM 174 N ASN A 12 10.590 4.669 4.024 1.00 4.58 N ATOM 175 CA ASN A 12 9.416 5.471 4.323 1.00 5.02 C ATOM 176 C ASN A 12 8.722 5.885 3.026 1.00 4.43 C ATOM 177 O ASN A 12 8.277 7.018 2.876 1.00 4.99 O ATOM 178 CB ASN A 12 9.821 6.707 5.143 1.00 5.61 C ATOM 179 CG ASN A 12 10.822 7.603 4.426 1.00 5.42 C ATOM 180 OD1 ASN A 12 12.030 7.396 4.523 1.00 5.12 O ATOM 181 ND2 ASN A 12 10.334 8.618 3.727 1.00 5.94 N ATOM 0 H ASN A 12 11.466 5.191 4.036 1.00 4.58 H new ATOM 0 HA ASN A 12 8.717 4.879 4.913 1.00 5.02 H new ATOM 0 HB2 ASN A 12 8.928 7.287 5.379 1.00 5.61 H new ATOM 0 HB3 ASN A 12 10.249 6.381 6.091 1.00 5.61 H new ATOM 0 HD21 ASN A 12 10.967 9.258 3.247 1.00 5.94 H new ATOM 0 HD22 ASN A 12 9.325 8.759 3.669 1.00 5.94 H new ATOM 188 N ARG A 13 8.626 4.936 2.094 1.00 3.63 N ATOM 189 CA ARG A 13 8.032 5.176 0.784 1.00 3.51 C ATOM 190 C ARG A 13 6.591 5.667 0.923 1.00 3.96 C ATOM 191 O ARG A 13 6.051 6.317 0.030 1.00 4.66 O ATOM 192 CB ARG A 13 8.070 3.892 -0.049 1.00 3.48 C ATOM 193 CG ARG A 13 9.465 3.334 -0.314 1.00 3.32 C ATOM 194 CD ARG A 13 10.301 4.243 -1.204 1.00 3.24 C ATOM 195 NE ARG A 13 11.336 3.491 -1.917 1.00 3.95 N ATOM 196 CZ ARG A 13 11.732 3.759 -3.161 1.00 4.46 C ATOM 197 NH1 ARG A 13 11.166 4.751 -3.841 1.00 4.33 N ATOM 198 NH2 ARG A 13 12.681 3.022 -3.729 1.00 5.45 N ATOM 0 H ARG A 13 8.958 3.981 2.229 1.00 3.63 H new ATOM 0 HA ARG A 13 8.611 5.949 0.279 1.00 3.51 H new ATOM 0 HB2 ARG A 13 7.481 3.129 0.460 1.00 3.48 H new ATOM 0 HB3 ARG A 13 7.584 4.083 -1.006 1.00 3.48 H new ATOM 0 HG2 ARG A 13 9.980 3.188 0.635 1.00 3.32 H new ATOM 0 HG3 ARG A 13 9.377 2.354 -0.783 1.00 3.32 H new ATOM 0 HD2 ARG A 13 9.654 4.745 -1.923 1.00 3.24 H new ATOM 0 HD3 ARG A 13 10.767 5.020 -0.598 1.00 3.24 H new ATOM 0 HE ARG A 13 11.782 2.713 -1.431 1.00 3.95 H new ATOM 0 HH11 ARG A 13 10.428 5.308 -3.411 1.00 4.33 H new ATOM 0 HH12 ARG A 13 11.470 4.955 -4.793 1.00 4.33 H new ATOM 0 HH21 ARG A 13 13.106 2.252 -3.213 1.00 5.45 H new ATOM 0 HH22 ARG A 13 12.984 3.227 -4.681 1.00 5.45 H new ATOM 212 N GLY A 14 5.975 5.334 2.047 1.00 3.81 N ATOM 213 CA GLY A 14 4.669 5.864 2.375 1.00 4.29 C ATOM 214 C GLY A 14 4.668 6.467 3.763 1.00 4.26 C ATOM 215 O GLY A 14 4.964 7.648 3.936 1.00 4.81 O ATOM 0 H GLY A 14 6.362 4.699 2.745 1.00 3.81 H new ATOM 0 HA2 GLY A 14 4.385 6.621 1.644 1.00 4.29 H new ATOM 0 HA3 GLY A 14 3.924 5.070 2.318 1.00 4.29 H new ATOM 219 N LYS A 15 4.338 5.650 4.751 1.00 3.86 N ATOM 220 CA LYS A 15 4.448 6.029 6.155 1.00 4.24 C ATOM 221 C LYS A 15 4.838 4.809 6.967 1.00 3.85 C ATOM 222 O LYS A 15 4.104 3.825 6.977 1.00 4.30 O ATOM 223 CB LYS A 15 3.126 6.589 6.692 1.00 5.12 C ATOM 224 CG LYS A 15 2.737 7.931 6.106 1.00 5.79 C ATOM 225 CD LYS A 15 1.503 8.501 6.786 1.00 6.54 C ATOM 226 CE LYS A 15 1.747 8.755 8.266 1.00 7.32 C ATOM 227 NZ LYS A 15 0.602 9.453 8.904 1.00 8.35 N ATOM 0 H LYS A 15 3.986 4.704 4.604 1.00 3.86 H new ATOM 0 HA LYS A 15 5.206 6.807 6.241 1.00 4.24 H new ATOM 0 HB2 LYS A 15 2.331 5.872 6.488 1.00 5.12 H new ATOM 0 HB3 LYS A 15 3.198 6.685 7.775 1.00 5.12 H new ATOM 0 HG2 LYS A 15 3.567 8.629 6.212 1.00 5.79 H new ATOM 0 HG3 LYS A 15 2.547 7.821 5.038 1.00 5.79 H new ATOM 0 HD2 LYS A 15 1.216 9.433 6.299 1.00 6.54 H new ATOM 0 HD3 LYS A 15 0.669 7.809 6.667 1.00 6.54 H new ATOM 0 HE2 LYS A 15 1.922 7.806 8.773 1.00 7.32 H new ATOM 0 HE3 LYS A 15 2.650 9.353 8.388 1.00 7.32 H new ATOM 0 HZ1 LYS A 15 0.807 9.607 9.912 1.00 8.35 H new ATOM 0 HZ2 LYS A 15 0.450 10.370 8.437 1.00 8.35 H new ATOM 0 HZ3 LYS A 15 -0.255 8.871 8.811 1.00 8.35 H new ATOM 241 N HIS A 16 5.997 4.869 7.624 1.00 3.42 N ATOM 242 CA HIS A 16 6.502 3.755 8.441 1.00 3.29 C ATOM 243 C HIS A 16 6.924 2.578 7.559 1.00 3.28 C ATOM 244 O HIS A 16 8.104 2.237 7.476 1.00 3.96 O ATOM 245 CB HIS A 16 5.430 3.308 9.455 1.00 3.19 C ATOM 246 CG HIS A 16 5.876 2.254 10.427 1.00 3.64 C ATOM 247 ND1 HIS A 16 6.053 2.504 11.768 1.00 4.15 N ATOM 248 CD2 HIS A 16 6.130 0.934 10.259 1.00 4.09 C ATOM 249 CE1 HIS A 16 6.390 1.387 12.383 1.00 4.69 C ATOM 250 NE2 HIS A 16 6.445 0.418 11.489 1.00 4.72 N ATOM 0 H HIS A 16 6.611 5.683 7.608 1.00 3.42 H new ATOM 0 HA HIS A 16 7.380 4.102 8.986 1.00 3.29 H new ATOM 0 HB2 HIS A 16 5.096 4.181 10.016 1.00 3.19 H new ATOM 0 HB3 HIS A 16 4.566 2.933 8.906 1.00 3.19 H new ATOM 0 HD2 HIS A 16 6.091 0.389 9.328 1.00 4.09 H new ATOM 0 HE1 HIS A 16 6.588 1.283 13.440 1.00 4.69 H new ATOM 0 HE2 HIS A 16 6.683 -0.555 11.682 1.00 4.72 H new ATOM 259 N LEU A 17 5.942 1.980 6.904 1.00 2.85 N ATOM 260 CA LEU A 17 6.131 0.812 6.069 1.00 3.18 C ATOM 261 C LEU A 17 4.883 0.629 5.214 1.00 2.78 C ATOM 262 O LEU A 17 4.891 0.916 4.017 1.00 3.39 O ATOM 263 CB LEU A 17 6.374 -0.421 6.952 1.00 3.74 C ATOM 264 CG LEU A 17 6.212 -1.775 6.274 1.00 4.27 C ATOM 265 CD1 LEU A 17 7.485 -2.130 5.538 1.00 4.88 C ATOM 266 CD2 LEU A 17 5.857 -2.849 7.291 1.00 4.78 C ATOM 0 H LEU A 17 4.975 2.301 6.941 1.00 2.85 H new ATOM 0 HA LEU A 17 6.999 0.940 5.422 1.00 3.18 H new ATOM 0 HB2 LEU A 17 7.384 -0.359 7.357 1.00 3.74 H new ATOM 0 HB3 LEU A 17 5.688 -0.377 7.798 1.00 3.74 H new ATOM 0 HG LEU A 17 5.394 -1.716 5.556 1.00 4.27 H new ATOM 0 HD11 LEU A 17 7.367 -3.099 5.054 1.00 4.88 H new ATOM 0 HD12 LEU A 17 7.693 -1.371 4.784 1.00 4.88 H new ATOM 0 HD13 LEU A 17 8.313 -2.176 6.245 1.00 4.88 H new ATOM 0 HD21 LEU A 17 5.746 -3.808 6.784 1.00 4.78 H new ATOM 0 HD22 LEU A 17 6.650 -2.922 8.035 1.00 4.78 H new ATOM 0 HD23 LEU A 17 4.920 -2.588 7.783 1.00 4.78 H new ATOM 278 N ASN A 18 3.806 0.186 5.855 1.00 2.19 N ATOM 279 CA ASN A 18 2.526 -0.050 5.194 1.00 1.93 C ATOM 280 C ASN A 18 2.648 -1.068 4.071 1.00 2.25 C ATOM 281 O ASN A 18 1.756 -1.176 3.246 1.00 2.30 O ATOM 282 CB ASN A 18 1.910 1.235 4.623 1.00 1.95 C ATOM 283 CG ASN A 18 1.807 2.371 5.622 1.00 2.28 C ATOM 284 OD1 ASN A 18 1.773 3.542 5.240 1.00 2.71 O ATOM 285 ND2 ASN A 18 1.774 2.039 6.902 1.00 2.47 N ATOM 0 H ASN A 18 3.796 -0.021 6.854 1.00 2.19 H new ATOM 0 HA ASN A 18 1.869 -0.439 5.972 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.508 1.566 3.774 1.00 1.95 H new ATOM 0 HB3 ASN A 18 0.914 1.009 4.242 1.00 1.95 H new ATOM 0 HD21 ASN A 18 1.718 2.765 7.616 1.00 2.47 H new ATOM 0 HD22 ASN A 18 1.804 1.057 7.175 1.00 2.47 H new ATOM 292 N SER A 19 3.732 -1.824 4.032 1.00 2.89 N ATOM 293 CA SER A 19 3.890 -2.842 3.008 1.00 3.53 C ATOM 294 C SER A 19 3.000 -4.038 3.313 1.00 3.72 C ATOM 295 O SER A 19 2.875 -4.958 2.507 1.00 4.14 O ATOM 296 CB SER A 19 5.348 -3.250 2.894 1.00 4.45 C ATOM 297 OG SER A 19 6.160 -2.116 2.670 1.00 5.09 O ATOM 0 H SER A 19 4.508 -1.754 4.690 1.00 2.89 H new ATOM 0 HA SER A 19 3.581 -2.432 2.046 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.663 -3.756 3.806 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.471 -3.960 2.076 1.00 4.45 H new ATOM 0 HG SER A 19 7.097 -2.393 2.600 1.00 5.09 H new ATOM 303 N MET A 20 2.360 -4.002 4.476 1.00 3.63 N ATOM 304 CA MET A 20 1.349 -4.971 4.814 1.00 4.17 C ATOM 305 C MET A 20 -0.001 -4.389 4.446 1.00 3.62 C ATOM 306 O MET A 20 -0.945 -5.107 4.148 1.00 4.03 O ATOM 307 CB MET A 20 1.411 -5.325 6.300 1.00 4.80 C ATOM 308 CG MET A 20 1.947 -4.217 7.196 1.00 4.40 C ATOM 309 SD MET A 20 1.998 -4.706 8.930 1.00 5.36 S ATOM 310 CE MET A 20 2.787 -3.284 9.675 1.00 5.65 C ATOM 0 H MET A 20 2.532 -3.303 5.199 1.00 3.63 H new ATOM 0 HA MET A 20 1.515 -5.895 4.260 1.00 4.17 H new ATOM 0 HB2 MET A 20 0.410 -5.594 6.637 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.037 -6.208 6.423 1.00 4.80 H new ATOM 0 HG2 MET A 20 2.949 -3.941 6.869 1.00 4.40 H new ATOM 0 HG3 MET A 20 1.321 -3.331 7.089 1.00 4.40 H new ATOM 0 HE1 MET A 20 2.421 -3.157 10.694 1.00 5.65 H new ATOM 0 HE2 MET A 20 3.866 -3.435 9.694 1.00 5.65 H new ATOM 0 HE3 MET A 20 2.555 -2.392 9.092 1.00 5.65 H new ATOM 320 N GLU A 21 -0.050 -3.063 4.445 1.00 2.82 N ATOM 321 CA GLU A 21 -1.203 -2.322 3.966 1.00 2.45 C ATOM 322 C GLU A 21 -1.332 -2.497 2.463 1.00 1.91 C ATOM 323 O GLU A 21 -2.413 -2.781 1.951 1.00 2.00 O ATOM 324 CB GLU A 21 -1.033 -0.835 4.282 1.00 2.25 C ATOM 325 CG GLU A 21 -0.857 -0.534 5.752 1.00 2.89 C ATOM 326 CD GLU A 21 -2.073 -0.884 6.585 1.00 3.67 C ATOM 327 OE1 GLU A 21 -3.155 -0.324 6.323 1.00 3.98 O ATOM 328 OE2 GLU A 21 -1.953 -1.742 7.491 1.00 4.31 O ATOM 0 H GLU A 21 0.712 -2.472 4.778 1.00 2.82 H new ATOM 0 HA GLU A 21 -2.098 -2.700 4.460 1.00 2.45 H new ATOM 0 HB2 GLU A 21 -0.168 -0.455 3.738 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.904 -0.294 3.913 1.00 2.25 H new ATOM 0 HG2 GLU A 21 0.004 -1.087 6.128 1.00 2.89 H new ATOM 0 HG3 GLU A 21 -0.634 0.526 5.875 1.00 2.89 H new ATOM 335 N ARG A 22 -0.198 -2.321 1.777 1.00 1.71 N ATOM 336 CA ARG A 22 -0.110 -2.441 0.321 1.00 1.84 C ATOM 337 C ARG A 22 -0.915 -3.619 -0.174 1.00 2.09 C ATOM 338 O ARG A 22 -1.956 -3.454 -0.789 1.00 1.80 O ATOM 339 CB ARG A 22 1.337 -2.672 -0.120 1.00 2.59 C ATOM 340 CG ARG A 22 2.378 -1.742 0.463 1.00 2.85 C ATOM 341 CD ARG A 22 2.089 -0.284 0.221 1.00 2.77 C ATOM 342 NE ARG A 22 3.044 0.556 0.941 1.00 2.85 N ATOM 343 CZ ARG A 22 4.268 0.831 0.493 1.00 3.71 C ATOM 344 NH1 ARG A 22 4.614 0.516 -0.748 1.00 4.62 N ATOM 345 NH2 ARG A 22 5.138 1.448 1.278 1.00 3.92 N ATOM 0 H ARG A 22 0.690 -2.090 2.221 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.496 -1.510 -0.094 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.612 -3.695 0.136 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.379 -2.593 -1.206 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.448 -1.916 1.537 1.00 2.85 H new ATOM 0 HG3 ARG A 22 3.351 -1.986 0.036 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.141 -0.070 -0.846 1.00 2.77 H new ATOM 0 HD3 ARG A 22 1.075 -0.050 0.544 1.00 2.77 H new ATOM 0 HE ARG A 22 2.758 0.953 1.836 1.00 2.85 H new ATOM 0 HH11 ARG A 22 3.941 0.061 -1.365 1.00 4.62 H new ATOM 0 HH12 ARG A 22 5.553 0.729 -1.085 1.00 4.62 H new ATOM 0 HH21 ARG A 22 4.871 1.713 2.226 1.00 3.92 H new ATOM 0 HH22 ARG A 22 6.075 1.658 0.934 1.00 3.92 H new ATOM 359 N VAL A 23 -0.427 -4.806 0.139 1.00 2.84 N ATOM 360 CA VAL A 23 -0.989 -6.051 -0.347 1.00 3.44 C ATOM 361 C VAL A 23 -2.414 -6.296 0.156 1.00 3.21 C ATOM 362 O VAL A 23 -2.978 -7.363 -0.067 1.00 3.61 O ATOM 363 CB VAL A 23 -0.100 -7.204 0.102 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.217 -7.227 -0.657 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.132 -7.021 1.562 1.00 4.66 C ATOM 0 H VAL A 23 0.382 -4.933 0.747 1.00 2.84 H new ATOM 0 HA VAL A 23 -1.035 -5.985 -1.434 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.584 -8.159 -0.104 1.00 4.45 H new ATOM 0 HG11 VAL A 23 1.823 -8.063 -0.309 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.021 -7.341 -1.723 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.753 -6.294 -0.484 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.767 -7.826 1.933 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.622 -6.063 1.735 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.823 -7.040 2.087 1.00 4.66 H new ATOM 375 N GLU A 24 -2.978 -5.344 0.876 1.00 2.83 N ATOM 376 CA GLU A 24 -4.405 -5.338 1.093 1.00 3.01 C ATOM 377 C GLU A 24 -5.036 -4.435 0.063 1.00 2.32 C ATOM 378 O GLU A 24 -5.952 -4.837 -0.649 1.00 2.43 O ATOM 379 CB GLU A 24 -4.774 -4.821 2.469 1.00 3.49 C ATOM 380 CG GLU A 24 -3.891 -5.341 3.567 1.00 4.04 C ATOM 381 CD GLU A 24 -4.435 -4.995 4.932 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.530 -3.793 5.253 1.00 5.18 O ATOM 383 OE2 GLU A 24 -4.713 -5.925 5.718 1.00 5.15 O ATOM 0 H GLU A 24 -2.473 -4.574 1.315 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.763 -6.364 1.011 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.727 -3.732 2.463 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.807 -5.095 2.685 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.797 -6.423 3.476 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.890 -4.924 3.458 1.00 4.04 H new ATOM 390 N TRP A 25 -4.533 -3.207 -0.037 1.00 1.79 N ATOM 391 CA TRP A 25 -5.145 -2.262 -0.932 1.00 1.68 C ATOM 392 C TRP A 25 -4.898 -2.564 -2.381 1.00 1.52 C ATOM 393 O TRP A 25 -5.681 -2.143 -3.229 1.00 1.85 O ATOM 394 CB TRP A 25 -4.835 -0.808 -0.640 1.00 2.10 C ATOM 395 CG TRP A 25 -3.420 -0.383 -0.456 1.00 1.95 C ATOM 396 CD1 TRP A 25 -2.797 -0.147 0.721 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.487 -0.044 -1.482 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.533 0.338 0.498 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.319 0.403 -0.853 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.531 -0.081 -2.868 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.206 0.825 -1.573 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.427 0.333 -3.588 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.278 0.785 -2.937 1.00 3.67 C ATOM 0 H TRP A 25 -3.725 -2.861 0.480 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.208 -2.398 -0.731 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.251 -0.215 -1.455 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.379 -0.533 0.264 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.231 -0.316 1.695 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -0.863 0.606 1.219 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.417 -0.429 -3.378 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.685 1.172 -1.071 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.453 0.307 -4.667 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.570 1.109 -3.522 1.00 3.67 H new ATOM 414 N LEU A 26 -3.846 -3.300 -2.692 1.00 1.68 N ATOM 415 CA LEU A 26 -3.675 -3.746 -4.050 1.00 2.31 C ATOM 416 C LEU A 26 -4.926 -4.498 -4.472 1.00 2.21 C ATOM 417 O LEU A 26 -5.324 -4.474 -5.628 1.00 2.72 O ATOM 418 CB LEU A 26 -2.477 -4.700 -4.228 1.00 3.08 C ATOM 419 CG LEU A 26 -1.213 -4.423 -3.409 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.055 -5.277 -3.898 1.00 4.28 C ATOM 421 CD2 LEU A 26 -0.869 -2.959 -3.470 1.00 3.08 C ATOM 0 H LEU A 26 -3.119 -3.592 -2.039 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.493 -2.859 -4.657 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -2.815 -5.709 -3.991 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.200 -4.696 -5.282 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.404 -4.689 -2.370 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.832 -5.063 -3.302 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.313 -6.331 -3.799 1.00 4.28 H new ATOM 0 HD13 LEU A 26 0.148 -5.050 -4.945 1.00 4.28 H new ATOM 0 HD21 LEU A 26 0.031 -2.772 -2.885 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -0.695 -2.669 -4.506 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.694 -2.374 -3.063 1.00 3.08 H new ATOM 433 N ARG A 27 -5.549 -5.146 -3.494 1.00 1.86 N ATOM 434 CA ARG A 27 -6.642 -6.060 -3.740 1.00 2.01 C ATOM 435 C ARG A 27 -7.992 -5.545 -3.257 1.00 1.93 C ATOM 436 O ARG A 27 -9.009 -6.168 -3.535 1.00 2.35 O ATOM 437 CB ARG A 27 -6.302 -7.397 -3.103 1.00 2.73 C ATOM 438 CG ARG A 27 -5.003 -7.954 -3.649 1.00 3.40 C ATOM 439 CD ARG A 27 -3.799 -7.611 -2.778 1.00 3.51 C ATOM 440 NE ARG A 27 -2.545 -7.994 -3.433 1.00 4.13 N ATOM 441 CZ ARG A 27 -1.624 -8.788 -2.890 1.00 5.14 C ATOM 442 NH1 ARG A 27 -1.815 -9.317 -1.688 1.00 5.48 N ATOM 443 NH2 ARG A 27 -0.507 -9.053 -3.553 1.00 5.96 N ATOM 0 H ARG A 27 -5.305 -5.047 -2.509 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.753 -6.167 -4.819 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -6.223 -7.278 -2.022 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.110 -8.106 -3.287 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.086 -9.037 -3.736 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -4.841 -7.565 -4.654 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -3.791 -6.541 -2.569 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -3.883 -8.123 -1.819 1.00 3.51 H new ATOM 0 HE ARG A 27 -2.366 -7.628 -4.368 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -2.672 -9.116 -1.173 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -1.105 -9.924 -1.279 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -0.354 -8.649 -4.477 1.00 5.96 H new ATOM 0 HH22 ARG A 27 0.200 -9.661 -3.139 1.00 5.96 H new ATOM 457 N LYS A 28 -8.030 -4.422 -2.552 1.00 1.93 N ATOM 458 CA LYS A 28 -9.312 -3.842 -2.184 1.00 2.65 C ATOM 459 C LYS A 28 -9.524 -2.509 -2.891 1.00 2.99 C ATOM 460 O LYS A 28 -10.567 -1.877 -2.731 1.00 3.82 O ATOM 461 CB LYS A 28 -9.400 -3.645 -0.682 1.00 3.34 C ATOM 462 CG LYS A 28 -8.410 -2.626 -0.212 1.00 3.22 C ATOM 463 CD LYS A 28 -8.184 -2.669 1.278 1.00 4.01 C ATOM 464 CE LYS A 28 -6.989 -1.816 1.628 1.00 3.98 C ATOM 465 NZ LYS A 28 -6.693 -1.825 3.084 1.00 4.78 N ATOM 0 H LYS A 28 -7.210 -3.907 -2.231 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.094 -4.534 -2.496 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.408 -3.329 -0.412 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.218 -4.593 -0.177 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.461 -2.787 -0.723 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.759 -1.632 -0.493 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.069 -2.307 1.802 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.019 -3.696 1.603 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.117 -2.175 1.081 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -7.170 -0.791 1.303 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -5.865 -1.225 3.274 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -7.513 -1.458 3.607 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -6.493 -2.798 3.392 1.00 4.78 H new ATOM 479 N LYS A 29 -8.536 -2.074 -3.669 1.00 2.72 N ATOM 480 CA LYS A 29 -8.602 -0.747 -4.271 1.00 3.59 C ATOM 481 C LYS A 29 -8.466 -0.772 -5.800 1.00 3.89 C ATOM 482 O LYS A 29 -8.970 0.123 -6.475 1.00 4.77 O ATOM 483 CB LYS A 29 -7.517 0.170 -3.682 1.00 3.95 C ATOM 484 CG LYS A 29 -7.490 0.238 -2.153 1.00 3.80 C ATOM 485 CD LYS A 29 -8.834 0.664 -1.575 1.00 4.50 C ATOM 486 CE LYS A 29 -9.211 2.077 -1.996 1.00 5.21 C ATOM 487 NZ LYS A 29 -8.284 3.100 -1.440 1.00 5.96 N ATOM 0 H LYS A 29 -7.697 -2.609 -3.894 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.592 -0.358 -4.035 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.543 -0.172 -4.033 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.661 1.177 -4.073 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.216 -0.738 -1.752 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.720 0.941 -1.835 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.607 -0.031 -1.903 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.796 0.607 -0.487 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -9.209 2.142 -3.084 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -10.227 2.293 -1.665 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -8.673 4.050 -1.610 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -8.173 2.949 -0.417 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -7.357 3.017 -1.904 1.00 5.96 H new ATOM 501 N LEU A 30 -7.790 -1.783 -6.353 1.00 3.45 N ATOM 502 CA LEU A 30 -7.528 -1.819 -7.789 1.00 4.19 C ATOM 503 C LEU A 30 -8.835 -1.991 -8.562 1.00 4.58 C ATOM 504 O LEU A 30 -9.078 -1.346 -9.581 1.00 5.50 O ATOM 505 CB LEU A 30 -6.525 -2.929 -8.128 1.00 4.02 C ATOM 506 CG LEU A 30 -7.103 -4.272 -8.571 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.046 -5.009 -9.351 1.00 4.89 C ATOM 508 CD2 LEU A 30 -7.574 -5.114 -7.388 1.00 3.49 C ATOM 0 H LEU A 30 -7.419 -2.578 -5.832 1.00 3.45 H new ATOM 0 HA LEU A 30 -7.083 -0.870 -8.089 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.870 -2.564 -8.919 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.901 -3.101 -7.251 1.00 4.02 H new ATOM 0 HG LEU A 30 -7.979 -4.088 -9.192 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -6.439 -5.972 -9.677 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -5.760 -4.420 -10.223 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.173 -5.169 -8.719 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.977 -6.059 -7.752 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -6.733 -5.310 -6.723 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -8.349 -4.575 -6.843 1.00 3.49 H new ATOM 520 N GLN A 31 -9.656 -2.868 -8.027 1.00 3.94 N ATOM 521 CA GLN A 31 -10.997 -3.161 -8.505 1.00 4.30 C ATOM 522 C GLN A 31 -11.601 -4.077 -7.484 1.00 3.72 C ATOM 523 O GLN A 31 -12.556 -4.784 -7.739 1.00 3.87 O ATOM 524 CB GLN A 31 -10.986 -3.789 -9.913 1.00 4.67 C ATOM 525 CG GLN A 31 -9.993 -4.934 -10.095 1.00 4.35 C ATOM 526 CD GLN A 31 -10.579 -6.298 -9.808 1.00 3.81 C ATOM 527 OE1 GLN A 31 -11.105 -6.965 -10.701 1.00 4.14 O ATOM 528 NE2 GLN A 31 -10.506 -6.728 -8.561 1.00 3.24 N ATOM 0 H GLN A 31 -9.399 -3.423 -7.211 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.585 -2.249 -8.613 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -11.987 -4.155 -10.140 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.759 -3.010 -10.641 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -9.617 -4.918 -11.118 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -9.138 -4.770 -9.439 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -10.063 -6.149 -7.847 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -10.892 -7.639 -8.312 1.00 3.24 H new ATOM 537 N ASP A 32 -10.978 -3.982 -6.295 1.00 3.37 N ATOM 538 CA ASP A 32 -11.136 -4.906 -5.172 1.00 3.17 C ATOM 539 C ASP A 32 -11.531 -6.306 -5.591 1.00 3.14 C ATOM 540 O ASP A 32 -12.684 -6.607 -5.824 1.00 3.47 O ATOM 541 CB ASP A 32 -12.061 -4.356 -4.086 1.00 3.99 C ATOM 542 CG ASP A 32 -13.455 -4.009 -4.561 1.00 4.29 C ATOM 543 OD1 ASP A 32 -13.588 -3.048 -5.349 1.00 4.50 O ATOM 544 OD2 ASP A 32 -14.406 -4.726 -4.195 1.00 4.65 O ATOM 0 H ASP A 32 -10.325 -3.226 -6.089 1.00 3.37 H new ATOM 0 HA ASP A 32 -10.142 -4.993 -4.734 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -12.137 -5.092 -3.285 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -11.605 -3.464 -3.657 1.00 3.99 H new ATOM 549 N VAL A 33 -10.537 -7.173 -5.597 1.00 3.17 N ATOM 550 CA VAL A 33 -10.674 -8.538 -6.104 1.00 3.55 C ATOM 551 C VAL A 33 -11.649 -9.345 -5.239 1.00 3.69 C ATOM 552 O VAL A 33 -11.962 -10.504 -5.520 1.00 4.19 O ATOM 553 CB VAL A 33 -9.287 -9.214 -6.173 1.00 4.21 C ATOM 554 CG1 VAL A 33 -8.662 -9.268 -4.799 1.00 5.00 C ATOM 555 CG2 VAL A 33 -9.354 -10.598 -6.808 1.00 4.87 C ATOM 0 H VAL A 33 -9.603 -6.955 -5.250 1.00 3.17 H new ATOM 0 HA VAL A 33 -11.088 -8.502 -7.112 1.00 3.55 H new ATOM 0 HB VAL A 33 -8.653 -8.606 -6.819 1.00 4.21 H new ATOM 0 HG11 VAL A 33 -7.685 -9.747 -4.862 1.00 5.00 H new ATOM 0 HG12 VAL A 33 -8.546 -8.256 -4.412 1.00 5.00 H new ATOM 0 HG13 VAL A 33 -9.304 -9.841 -4.130 1.00 5.00 H new ATOM 0 HG21 VAL A 33 -8.356 -11.035 -6.835 1.00 4.87 H new ATOM 0 HG22 VAL A 33 -10.013 -11.237 -6.220 1.00 4.87 H new ATOM 0 HG23 VAL A 33 -9.741 -10.514 -7.824 1.00 4.87 H new ATOM 565 N HIS A 34 -12.124 -8.705 -4.181 1.00 3.73 N ATOM 566 CA HIS A 34 -13.253 -9.217 -3.411 1.00 4.44 C ATOM 567 C HIS A 34 -14.455 -9.460 -4.325 1.00 4.15 C ATOM 568 O HIS A 34 -15.256 -10.363 -4.090 1.00 4.91 O ATOM 569 CB HIS A 34 -13.622 -8.237 -2.292 1.00 5.51 C ATOM 570 CG HIS A 34 -14.813 -8.651 -1.475 1.00 6.47 C ATOM 571 ND1 HIS A 34 -16.075 -8.133 -1.672 1.00 7.18 N ATOM 572 CD2 HIS A 34 -14.925 -9.528 -0.449 1.00 7.10 C ATOM 573 CE1 HIS A 34 -16.910 -8.670 -0.801 1.00 8.09 C ATOM 574 NE2 HIS A 34 -16.238 -9.520 -0.047 1.00 8.04 N ATOM 0 H HIS A 34 -11.744 -7.825 -3.833 1.00 3.73 H new ATOM 0 HA HIS A 34 -12.964 -10.166 -2.960 1.00 4.44 H new ATOM 0 HB2 HIS A 34 -12.764 -8.121 -1.629 1.00 5.51 H new ATOM 0 HB3 HIS A 34 -13.820 -7.259 -2.732 1.00 5.51 H new ATOM 0 HD2 HIS A 34 -14.129 -10.123 -0.026 1.00 7.10 H new ATOM 0 HE1 HIS A 34 -17.964 -8.451 -0.719 1.00 8.09 H new ATOM 0 HE2 HIS A 34 -16.630 -10.079 0.710 1.00 8.04 H new ATOM 583 N ASN A 35 -14.568 -8.652 -5.370 1.00 3.43 N ATOM 584 CA ASN A 35 -15.623 -8.843 -6.362 1.00 3.78 C ATOM 585 C ASN A 35 -15.078 -9.503 -7.620 1.00 3.71 C ATOM 586 O ASN A 35 -13.980 -9.188 -8.090 1.00 4.23 O ATOM 587 CB ASN A 35 -16.368 -7.534 -6.705 1.00 4.29 C ATOM 588 CG ASN A 35 -15.491 -6.344 -7.095 1.00 3.70 C ATOM 589 OD1 ASN A 35 -15.833 -5.209 -6.775 1.00 4.28 O ATOM 590 ND2 ASN A 35 -14.398 -6.564 -7.821 1.00 2.92 N ATOM 0 H ASN A 35 -13.948 -7.863 -5.554 1.00 3.43 H new ATOM 0 HA ASN A 35 -16.356 -9.510 -5.909 1.00 3.78 H new ATOM 0 HB2 ASN A 35 -17.057 -7.736 -7.525 1.00 4.29 H new ATOM 0 HB3 ASN A 35 -16.972 -7.247 -5.844 1.00 4.29 H new ATOM 0 HD21 ASN A 35 -13.822 -5.780 -8.125 1.00 2.92 H new ATOM 0 HD22 ASN A 35 -14.136 -7.517 -8.073 1.00 2.92 H new ATOM 597 N PHE A 36 -15.850 -10.434 -8.148 1.00 3.60 N ATOM 598 CA PHE A 36 -15.460 -11.177 -9.333 1.00 4.03 C ATOM 599 C PHE A 36 -16.224 -10.795 -10.620 1.00 4.73 C ATOM 600 O PHE A 36 -15.873 -11.313 -11.679 1.00 5.53 O ATOM 601 CB PHE A 36 -15.596 -12.675 -9.076 1.00 4.21 C ATOM 602 CG PHE A 36 -14.432 -13.242 -8.323 1.00 4.49 C ATOM 603 CD1 PHE A 36 -14.368 -13.147 -6.945 1.00 4.99 C ATOM 604 CD2 PHE A 36 -13.392 -13.853 -9.001 1.00 4.77 C ATOM 605 CE1 PHE A 36 -13.282 -13.649 -6.254 1.00 5.69 C ATOM 606 CE2 PHE A 36 -12.306 -14.360 -8.317 1.00 5.57 C ATOM 607 CZ PHE A 36 -12.251 -14.256 -6.943 1.00 5.98 C ATOM 0 H PHE A 36 -16.761 -10.696 -7.771 1.00 3.60 H new ATOM 0 HA PHE A 36 -14.421 -10.905 -9.518 1.00 4.03 H new ATOM 0 HB2 PHE A 36 -16.512 -12.861 -8.515 1.00 4.21 H new ATOM 0 HB3 PHE A 36 -15.695 -13.195 -10.029 1.00 4.21 H new ATOM 0 HD1 PHE A 36 -15.175 -12.676 -6.404 1.00 4.99 H new ATOM 0 HD2 PHE A 36 -13.431 -13.934 -10.077 1.00 4.77 H new ATOM 0 HE1 PHE A 36 -13.240 -13.567 -5.178 1.00 5.69 H new ATOM 0 HE2 PHE A 36 -11.501 -14.837 -8.856 1.00 5.57 H new ATOM 0 HZ PHE A 36 -11.401 -14.650 -6.406 1.00 5.98 H new ATOM 617 N PRO A 37 -17.280 -9.934 -10.602 1.00 4.89 N ATOM 618 CA PRO A 37 -17.881 -9.448 -11.828 1.00 5.92 C ATOM 619 C PRO A 37 -17.506 -7.996 -12.182 1.00 6.51 C ATOM 620 O PRO A 37 -18.358 -7.104 -12.125 1.00 7.44 O ATOM 621 CB PRO A 37 -19.363 -9.545 -11.486 1.00 6.27 C ATOM 622 CG PRO A 37 -19.435 -9.203 -10.033 1.00 5.62 C ATOM 623 CD PRO A 37 -18.062 -9.463 -9.455 1.00 4.61 C ATOM 0 HA PRO A 37 -17.554 -10.013 -12.701 1.00 5.92 H new ATOM 0 HB2 PRO A 37 -19.955 -8.854 -12.086 1.00 6.27 H new ATOM 0 HB3 PRO A 37 -19.750 -10.546 -11.678 1.00 6.27 H new ATOM 0 HG2 PRO A 37 -19.722 -8.160 -9.895 1.00 5.62 H new ATOM 0 HG3 PRO A 37 -20.188 -9.810 -9.530 1.00 5.62 H new ATOM 0 HD2 PRO A 37 -17.633 -8.559 -9.023 1.00 4.61 H new ATOM 0 HD3 PRO A 37 -18.097 -10.210 -8.662 1.00 4.61 H new ATOM 631 N PRO A 38 -16.243 -7.716 -12.557 1.00 6.24 N ATOM 632 CA PRO A 38 -15.845 -6.416 -13.045 1.00 7.06 C ATOM 633 C PRO A 38 -16.070 -6.336 -14.547 1.00 7.57 C ATOM 634 O PRO A 38 -15.121 -6.408 -15.329 1.00 7.35 O ATOM 635 CB PRO A 38 -14.351 -6.332 -12.693 1.00 6.60 C ATOM 636 CG PRO A 38 -13.965 -7.699 -12.218 1.00 5.90 C ATOM 637 CD PRO A 38 -15.102 -8.615 -12.559 1.00 5.44 C ATOM 0 HA PRO A 38 -16.413 -5.594 -12.609 1.00 7.06 H new ATOM 0 HB2 PRO A 38 -13.761 -6.039 -13.561 1.00 6.60 H new ATOM 0 HB3 PRO A 38 -14.173 -5.585 -11.920 1.00 6.60 H new ATOM 0 HG2 PRO A 38 -13.045 -8.030 -12.700 1.00 5.90 H new ATOM 0 HG3 PRO A 38 -13.780 -7.697 -11.144 1.00 5.90 H new ATOM 0 HD2 PRO A 38 -14.962 -9.091 -13.530 1.00 5.44 H new ATOM 0 HD3 PRO A 38 -15.214 -9.414 -11.826 1.00 5.44 H new ATOM 645 N ASP A 39 -17.347 -6.212 -14.914 1.00 8.47 N ATOM 646 CA ASP A 39 -17.815 -6.275 -16.295 1.00 9.29 C ATOM 647 C ASP A 39 -16.850 -5.627 -17.278 1.00 10.02 C ATOM 648 O ASP A 39 -16.748 -4.385 -17.289 1.00 10.39 O ATOM 649 CB ASP A 39 -19.174 -5.598 -16.377 1.00 10.11 C ATOM 650 CG ASP A 39 -19.896 -5.888 -17.676 1.00 10.93 C ATOM 651 OD1 ASP A 39 -19.600 -5.223 -18.690 1.00 11.14 O ATOM 652 OD2 ASP A 39 -20.751 -6.794 -17.700 1.00 11.49 O ATOM 653 OXT ASP A 39 -16.202 -6.371 -18.043 1.00 10.37 O ATOM 0 H ASP A 39 -18.100 -6.062 -14.242 1.00 8.47 H new ATOM 0 HA ASP A 39 -17.885 -7.325 -16.578 1.00 9.29 H new ATOM 0 HB2 ASP A 39 -19.791 -5.929 -15.542 1.00 10.11 H new ATOM 0 HB3 ASP A 39 -19.045 -4.521 -16.271 1.00 10.11 H new TER 658 ASP A 39