USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=4 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 Set 1.1: A 31 GLN : amide:sc= -6.56! C(o=-17!,f=-3.9!) USER MOD Set 1.2: A 35 ASN : amide:sc= -10! K(o=-17!,f=-3.9) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0486 X(o=-0.049,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0131 X(o=-0.013,f=-0.013) USER MOD Single : A 12 ASN : amide:sc= -0.757 K(o=-0.76,f=-6.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.426 X(o=-0.43,f=-0.42) USER MOD Single : A 18 ASN : amide:sc= -2.06! K(o=-2.1!,f=-1.3) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -157:sc= -0.193 (180deg=-0.87) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 17.826 15.357 6.850 1.00 6.80 N ATOM 2 CA PRO A 1 18.147 15.120 5.425 1.00 6.23 C ATOM 3 C PRO A 1 17.845 16.362 4.591 1.00 6.01 C ATOM 4 O PRO A 1 16.711 16.566 4.150 1.00 5.64 O ATOM 5 CB PRO A 1 17.323 13.938 4.927 1.00 6.06 C ATOM 6 CG PRO A 1 16.405 13.644 6.061 1.00 6.65 C ATOM 7 CD PRO A 1 17.085 14.169 7.305 1.00 7.01 C ATOM 0 H2 PRO A 1 17.265 16.202 6.962 1.00 6.80 H new ATOM 0 H3 PRO A 1 18.676 15.489 7.398 1.00 6.80 H new ATOM 0 HA PRO A 1 19.210 14.899 5.325 1.00 6.23 H new ATOM 0 HB2 PRO A 1 16.772 14.188 4.020 1.00 6.06 H new ATOM 0 HB3 PRO A 1 17.954 13.081 4.690 1.00 6.06 H new ATOM 0 HG2 PRO A 1 15.438 14.126 5.914 1.00 6.65 H new ATOM 0 HG3 PRO A 1 16.218 12.573 6.142 1.00 6.65 H new ATOM 0 HD2 PRO A 1 16.358 14.426 8.075 1.00 7.01 H new ATOM 0 HD3 PRO A 1 17.755 13.424 7.735 1.00 7.01 H new ATOM 17 N PRO A 2 18.857 17.219 4.373 1.00 6.54 N ATOM 18 CA PRO A 2 18.702 18.458 3.606 1.00 6.81 C ATOM 19 C PRO A 2 18.407 18.202 2.127 1.00 6.30 C ATOM 20 O PRO A 2 17.283 18.418 1.668 1.00 5.76 O ATOM 21 CB PRO A 2 20.053 19.172 3.773 1.00 7.86 C ATOM 22 CG PRO A 2 20.736 18.472 4.898 1.00 8.04 C ATOM 23 CD PRO A 2 20.229 17.061 4.873 1.00 7.24 C ATOM 0 HA PRO A 2 17.856 19.044 3.964 1.00 6.81 H new ATOM 0 HB2 PRO A 2 20.643 19.114 2.858 1.00 7.86 H new ATOM 0 HB3 PRO A 2 19.913 20.230 3.996 1.00 7.86 H new ATOM 0 HG2 PRO A 2 21.819 18.500 4.776 1.00 8.04 H new ATOM 0 HG3 PRO A 2 20.510 18.951 5.851 1.00 8.04 H new ATOM 0 HD2 PRO A 2 20.828 16.427 4.219 1.00 7.24 H new ATOM 0 HD3 PRO A 2 20.249 16.606 5.863 1.00 7.24 H new ATOM 31 N SER A 3 19.410 17.743 1.382 1.00 6.73 N ATOM 32 CA SER A 3 19.246 17.524 -0.052 1.00 6.64 C ATOM 33 C SER A 3 19.941 16.240 -0.517 1.00 6.39 C ATOM 34 O SER A 3 19.440 15.552 -1.412 1.00 6.48 O ATOM 35 CB SER A 3 19.798 18.724 -0.821 1.00 7.93 C ATOM 36 OG SER A 3 19.214 19.933 -0.361 1.00 8.52 O ATOM 0 H SER A 3 20.337 17.517 1.744 1.00 6.73 H new ATOM 0 HA SER A 3 18.181 17.412 -0.254 1.00 6.64 H new ATOM 0 HB2 SER A 3 20.881 18.770 -0.702 1.00 7.93 H new ATOM 0 HB3 SER A 3 19.599 18.601 -1.886 1.00 7.93 H new ATOM 0 HG SER A 3 19.583 20.687 -0.866 1.00 8.52 H new ATOM 42 N VAL A 4 21.086 15.920 0.093 1.00 6.40 N ATOM 43 CA VAL A 4 21.871 14.743 -0.288 1.00 6.60 C ATOM 44 C VAL A 4 21.002 13.488 -0.356 1.00 5.64 C ATOM 45 O VAL A 4 21.157 12.662 -1.254 1.00 5.94 O ATOM 46 CB VAL A 4 23.046 14.511 0.689 1.00 7.26 C ATOM 47 CG1 VAL A 4 23.776 13.210 0.379 1.00 7.27 C ATOM 48 CG2 VAL A 4 24.017 15.680 0.640 1.00 8.21 C ATOM 0 H VAL A 4 21.491 16.463 0.856 1.00 6.40 H new ATOM 0 HA VAL A 4 22.274 14.940 -1.281 1.00 6.60 H new ATOM 0 HB VAL A 4 22.632 14.436 1.694 1.00 7.26 H new ATOM 0 HG11 VAL A 4 24.597 13.076 1.084 1.00 7.27 H new ATOM 0 HG12 VAL A 4 23.082 12.374 0.467 1.00 7.27 H new ATOM 0 HG13 VAL A 4 24.172 13.248 -0.636 1.00 7.27 H new ATOM 0 HG21 VAL A 4 24.838 15.500 1.334 1.00 8.21 H new ATOM 0 HG22 VAL A 4 24.412 15.783 -0.371 1.00 8.21 H new ATOM 0 HG23 VAL A 4 23.498 16.596 0.922 1.00 8.21 H new ATOM 58 N SER A 5 20.088 13.347 0.587 1.00 4.77 N ATOM 59 CA SER A 5 19.141 12.251 0.552 1.00 4.08 C ATOM 60 C SER A 5 17.730 12.732 0.887 1.00 3.34 C ATOM 61 O SER A 5 17.154 12.334 1.896 1.00 3.23 O ATOM 62 CB SER A 5 19.567 11.149 1.519 1.00 4.20 C ATOM 63 OG SER A 5 20.863 10.670 1.202 1.00 4.47 O ATOM 0 H SER A 5 19.983 13.976 1.383 1.00 4.77 H new ATOM 0 HA SER A 5 19.130 11.847 -0.460 1.00 4.08 H new ATOM 0 HB2 SER A 5 19.556 11.531 2.540 1.00 4.20 H new ATOM 0 HB3 SER A 5 18.852 10.328 1.478 1.00 4.20 H new ATOM 0 HG SER A 5 21.116 9.966 1.835 1.00 4.47 H new ATOM 69 N GLU A 6 17.188 13.617 0.058 1.00 3.43 N ATOM 70 CA GLU A 6 15.799 14.006 0.195 1.00 3.30 C ATOM 71 C GLU A 6 14.873 12.962 -0.452 1.00 3.39 C ATOM 72 O GLU A 6 14.239 12.175 0.245 1.00 3.52 O ATOM 73 CB GLU A 6 15.562 15.414 -0.373 1.00 4.24 C ATOM 74 CG GLU A 6 16.071 15.630 -1.795 1.00 4.80 C ATOM 75 CD GLU A 6 15.723 17.005 -2.325 1.00 5.80 C ATOM 76 OE1 GLU A 6 16.488 17.959 -2.066 1.00 6.37 O ATOM 77 OE2 GLU A 6 14.689 17.138 -3.012 1.00 6.26 O ATOM 0 H GLU A 6 17.687 14.072 -0.707 1.00 3.43 H new ATOM 0 HA GLU A 6 15.556 14.043 1.257 1.00 3.30 H new ATOM 0 HB2 GLU A 6 14.493 15.623 -0.350 1.00 4.24 H new ATOM 0 HB3 GLU A 6 16.043 16.140 0.283 1.00 4.24 H new ATOM 0 HG2 GLU A 6 17.153 15.498 -1.816 1.00 4.80 H new ATOM 0 HG3 GLU A 6 15.644 14.871 -2.451 1.00 4.80 H new ATOM 84 N ILE A 7 14.816 12.940 -1.777 1.00 3.83 N ATOM 85 CA ILE A 7 13.979 11.985 -2.489 1.00 4.52 C ATOM 86 C ILE A 7 14.846 11.005 -3.275 1.00 4.61 C ATOM 87 O ILE A 7 14.815 10.969 -4.507 1.00 5.08 O ATOM 88 CB ILE A 7 13.006 12.699 -3.452 1.00 5.63 C ATOM 89 CG1 ILE A 7 12.276 13.828 -2.727 1.00 6.10 C ATOM 90 CG2 ILE A 7 11.998 11.717 -4.035 1.00 6.54 C ATOM 91 CD1 ILE A 7 11.547 13.383 -1.476 1.00 6.18 C ATOM 0 H ILE A 7 15.340 13.574 -2.381 1.00 3.83 H new ATOM 0 HA ILE A 7 13.394 11.441 -1.747 1.00 4.52 H new ATOM 0 HB ILE A 7 13.589 13.120 -4.271 1.00 5.63 H new ATOM 0 HG12 ILE A 7 12.997 14.601 -2.460 1.00 6.10 H new ATOM 0 HG13 ILE A 7 11.559 14.282 -3.411 1.00 6.10 H new ATOM 0 HG21 ILE A 7 11.324 12.245 -4.710 1.00 6.54 H new ATOM 0 HG22 ILE A 7 12.525 10.938 -4.585 1.00 6.54 H new ATOM 0 HG23 ILE A 7 11.422 11.265 -3.228 1.00 6.54 H new ATOM 0 HD11 ILE A 7 11.054 14.240 -1.018 1.00 6.18 H new ATOM 0 HD12 ILE A 7 10.801 12.632 -1.737 1.00 6.18 H new ATOM 0 HD13 ILE A 7 12.261 12.956 -0.772 1.00 6.18 H new ATOM 103 N GLN A 8 15.643 10.230 -2.553 1.00 4.60 N ATOM 104 CA GLN A 8 16.549 9.259 -3.167 1.00 5.35 C ATOM 105 C GLN A 8 16.569 7.974 -2.359 1.00 4.94 C ATOM 106 O GLN A 8 16.176 6.915 -2.846 1.00 5.66 O ATOM 107 CB GLN A 8 17.961 9.839 -3.252 1.00 6.24 C ATOM 108 CG GLN A 8 18.051 11.056 -4.147 1.00 6.35 C ATOM 109 CD GLN A 8 19.203 11.939 -3.803 1.00 6.13 C ATOM 110 OE1 GLN A 8 20.330 11.761 -4.267 1.00 6.54 O ATOM 111 NE2 GLN A 8 18.898 12.926 -2.993 1.00 5.87 N ATOM 0 H GLN A 8 15.683 10.253 -1.534 1.00 4.60 H new ATOM 0 HA GLN A 8 16.193 9.038 -4.173 1.00 5.35 H new ATOM 0 HB2 GLN A 8 18.298 10.106 -2.251 1.00 6.24 H new ATOM 0 HB3 GLN A 8 18.641 9.072 -3.623 1.00 6.24 H new ATOM 0 HG2 GLN A 8 18.143 10.733 -5.184 1.00 6.35 H new ATOM 0 HG3 GLN A 8 17.126 11.627 -4.071 1.00 6.35 H new ATOM 0 HE21 GLN A 8 17.945 13.021 -2.641 1.00 5.87 H new ATOM 0 HE22 GLN A 8 19.614 13.598 -2.716 1.00 5.87 H new ATOM 120 N LEU A 9 17.028 8.090 -1.117 1.00 4.15 N ATOM 121 CA LEU A 9 17.039 6.984 -0.162 1.00 4.29 C ATOM 122 C LEU A 9 15.680 6.284 -0.065 1.00 3.89 C ATOM 123 O LEU A 9 15.607 5.083 0.194 1.00 4.61 O ATOM 124 CB LEU A 9 17.469 7.478 1.228 1.00 4.23 C ATOM 125 CG LEU A 9 16.443 8.336 1.985 1.00 4.89 C ATOM 126 CD1 LEU A 9 16.987 8.732 3.345 1.00 5.68 C ATOM 127 CD2 LEU A 9 16.080 9.573 1.182 1.00 5.35 C ATOM 0 H LEU A 9 17.406 8.960 -0.741 1.00 4.15 H new ATOM 0 HA LEU A 9 17.760 6.255 -0.531 1.00 4.29 H new ATOM 0 HB2 LEU A 9 17.711 6.610 1.842 1.00 4.23 H new ATOM 0 HB3 LEU A 9 18.386 8.056 1.119 1.00 4.23 H new ATOM 0 HG LEU A 9 15.540 7.743 2.128 1.00 4.89 H new ATOM 0 HD11 LEU A 9 16.249 9.339 3.869 1.00 5.68 H new ATOM 0 HD12 LEU A 9 17.199 7.835 3.927 1.00 5.68 H new ATOM 0 HD13 LEU A 9 17.905 9.306 3.217 1.00 5.68 H new ATOM 0 HD21 LEU A 9 15.353 10.166 1.736 1.00 5.35 H new ATOM 0 HD22 LEU A 9 16.976 10.169 1.007 1.00 5.35 H new ATOM 0 HD23 LEU A 9 15.651 9.273 0.226 1.00 5.35 H new ATOM 139 N MET A 10 14.607 7.037 -0.278 1.00 3.12 N ATOM 140 CA MET A 10 13.262 6.489 -0.202 1.00 3.13 C ATOM 141 C MET A 10 12.941 5.666 -1.442 1.00 3.16 C ATOM 142 O MET A 10 12.220 6.115 -2.330 1.00 2.77 O ATOM 143 CB MET A 10 12.230 7.605 -0.046 1.00 3.04 C ATOM 144 CG MET A 10 12.314 8.330 1.282 1.00 3.79 C ATOM 145 SD MET A 10 11.008 9.555 1.488 1.00 4.36 S ATOM 146 CE MET A 10 11.445 10.251 3.079 1.00 5.35 C ATOM 0 H MET A 10 14.645 8.031 -0.505 1.00 3.12 H new ATOM 0 HA MET A 10 13.218 5.841 0.673 1.00 3.13 H new ATOM 0 HB2 MET A 10 12.363 8.326 -0.853 1.00 3.04 H new ATOM 0 HB3 MET A 10 11.231 7.183 -0.157 1.00 3.04 H new ATOM 0 HG2 MET A 10 12.256 7.603 2.092 1.00 3.79 H new ATOM 0 HG3 MET A 10 13.284 8.821 1.363 1.00 3.79 H new ATOM 0 HE1 MET A 10 10.727 11.027 3.346 1.00 5.35 H new ATOM 0 HE2 MET A 10 11.430 9.467 3.836 1.00 5.35 H new ATOM 0 HE3 MET A 10 12.444 10.684 3.025 1.00 5.35 H new ATOM 156 N HIS A 11 13.496 4.463 -1.512 1.00 4.05 N ATOM 157 CA HIS A 11 13.189 3.544 -2.602 1.00 4.55 C ATOM 158 C HIS A 11 11.827 2.906 -2.366 1.00 4.68 C ATOM 159 O HIS A 11 11.246 2.300 -3.265 1.00 5.12 O ATOM 160 CB HIS A 11 14.272 2.468 -2.721 1.00 5.74 C ATOM 161 CG HIS A 11 14.143 1.623 -3.953 1.00 6.26 C ATOM 162 ND1 HIS A 11 13.751 0.302 -3.926 1.00 6.93 N ATOM 163 CD2 HIS A 11 14.357 1.924 -5.254 1.00 6.58 C ATOM 164 CE1 HIS A 11 13.734 -0.173 -5.159 1.00 7.56 C ATOM 165 NE2 HIS A 11 14.095 0.792 -5.981 1.00 7.39 N ATOM 0 H HIS A 11 14.160 4.100 -0.828 1.00 4.05 H new ATOM 0 HA HIS A 11 13.163 4.102 -3.538 1.00 4.55 H new ATOM 0 HB2 HIS A 11 15.251 2.947 -2.720 1.00 5.74 H new ATOM 0 HB3 HIS A 11 14.231 1.824 -1.842 1.00 5.74 H new ATOM 0 HD2 HIS A 11 14.675 2.878 -5.647 1.00 6.58 H new ATOM 0 HE1 HIS A 11 13.469 -1.180 -5.445 1.00 7.56 H new ATOM 0 HE2 HIS A 11 14.168 0.710 -6.995 1.00 7.39 H new ATOM 174 N ASN A 12 11.330 3.057 -1.146 1.00 4.58 N ATOM 175 CA ASN A 12 9.986 2.626 -0.796 1.00 5.02 C ATOM 176 C ASN A 12 8.953 3.445 -1.564 1.00 4.43 C ATOM 177 O ASN A 12 7.814 3.014 -1.733 1.00 4.99 O ATOM 178 CB ASN A 12 9.776 2.737 0.722 1.00 5.61 C ATOM 179 CG ASN A 12 10.105 4.111 1.291 1.00 5.42 C ATOM 180 OD1 ASN A 12 9.929 5.140 0.640 1.00 5.12 O ATOM 181 ND2 ASN A 12 10.598 4.130 2.516 1.00 5.94 N ATOM 0 H ASN A 12 11.846 3.480 -0.375 1.00 4.58 H new ATOM 0 HA ASN A 12 9.858 1.581 -1.078 1.00 5.02 H new ATOM 0 HB2 ASN A 12 8.738 2.497 0.954 1.00 5.61 H new ATOM 0 HB3 ASN A 12 10.395 1.990 1.220 1.00 5.61 H new ATOM 0 HD21 ASN A 12 10.846 5.018 2.952 1.00 5.94 H new ATOM 0 HD22 ASN A 12 10.730 3.257 3.026 1.00 5.94 H new ATOM 188 N ARG A 13 9.382 4.639 -1.999 1.00 3.63 N ATOM 189 CA ARG A 13 8.612 5.511 -2.888 1.00 3.51 C ATOM 190 C ARG A 13 7.133 5.581 -2.524 1.00 3.96 C ATOM 191 O ARG A 13 6.256 5.321 -3.355 1.00 4.66 O ATOM 192 CB ARG A 13 8.788 5.072 -4.343 1.00 3.48 C ATOM 193 CG ARG A 13 10.162 5.386 -4.915 1.00 3.32 C ATOM 194 CD ARG A 13 10.515 6.858 -4.758 1.00 3.24 C ATOM 195 NE ARG A 13 9.545 7.739 -5.402 1.00 3.95 N ATOM 196 CZ ARG A 13 9.123 8.895 -4.879 1.00 4.46 C ATOM 197 NH1 ARG A 13 9.571 9.298 -3.695 1.00 4.33 N ATOM 198 NH2 ARG A 13 8.260 9.651 -5.543 1.00 5.45 N ATOM 0 H ARG A 13 10.288 5.029 -1.737 1.00 3.63 H new ATOM 0 HA ARG A 13 9.008 6.519 -2.761 1.00 3.51 H new ATOM 0 HB2 ARG A 13 8.612 3.999 -4.413 1.00 3.48 H new ATOM 0 HB3 ARG A 13 8.029 5.560 -4.955 1.00 3.48 H new ATOM 0 HG2 ARG A 13 10.913 4.776 -4.413 1.00 3.32 H new ATOM 0 HG3 ARG A 13 10.187 5.117 -5.971 1.00 3.32 H new ATOM 0 HD2 ARG A 13 10.575 7.103 -3.697 1.00 3.24 H new ATOM 0 HD3 ARG A 13 11.502 7.038 -5.183 1.00 3.24 H new ATOM 0 HE ARG A 13 9.166 7.455 -6.306 1.00 3.95 H new ATOM 0 HH11 ARG A 13 10.240 8.725 -3.181 1.00 4.33 H new ATOM 0 HH12 ARG A 13 9.246 10.181 -3.300 1.00 4.33 H new ATOM 0 HH21 ARG A 13 7.916 9.351 -6.455 1.00 5.45 H new ATOM 0 HH22 ARG A 13 7.940 10.532 -5.142 1.00 5.45 H new ATOM 212 N GLY A 14 6.863 5.943 -1.281 1.00 3.81 N ATOM 213 CA GLY A 14 5.497 6.067 -0.831 1.00 4.29 C ATOM 214 C GLY A 14 5.407 6.479 0.615 1.00 4.26 C ATOM 215 O GLY A 14 5.712 7.619 0.962 1.00 4.81 O ATOM 0 H GLY A 14 7.568 6.153 -0.575 1.00 3.81 H new ATOM 0 HA2 GLY A 14 4.979 6.800 -1.448 1.00 4.29 H new ATOM 0 HA3 GLY A 14 4.984 5.115 -0.968 1.00 4.29 H new ATOM 219 N LYS A 15 5.005 5.546 1.463 1.00 3.86 N ATOM 220 CA LYS A 15 4.791 5.833 2.870 1.00 4.24 C ATOM 221 C LYS A 15 5.468 4.779 3.736 1.00 3.85 C ATOM 222 O LYS A 15 4.961 3.665 3.884 1.00 4.30 O ATOM 223 CB LYS A 15 3.293 5.883 3.185 1.00 5.12 C ATOM 224 CG LYS A 15 2.521 6.903 2.361 1.00 5.79 C ATOM 225 CD LYS A 15 3.010 8.317 2.619 1.00 6.54 C ATOM 226 CE LYS A 15 2.359 9.311 1.675 1.00 7.32 C ATOM 227 NZ LYS A 15 2.853 10.690 1.905 1.00 8.35 N ATOM 0 H LYS A 15 4.820 4.579 1.198 1.00 3.86 H new ATOM 0 HA LYS A 15 5.229 6.806 3.091 1.00 4.24 H new ATOM 0 HB2 LYS A 15 2.864 4.895 3.017 1.00 5.12 H new ATOM 0 HB3 LYS A 15 3.162 6.112 4.243 1.00 5.12 H new ATOM 0 HG2 LYS A 15 2.625 6.669 1.301 1.00 5.79 H new ATOM 0 HG3 LYS A 15 1.460 6.836 2.599 1.00 5.79 H new ATOM 0 HD2 LYS A 15 2.792 8.596 3.650 1.00 6.54 H new ATOM 0 HD3 LYS A 15 4.093 8.356 2.500 1.00 6.54 H new ATOM 0 HE2 LYS A 15 2.560 9.019 0.644 1.00 7.32 H new ATOM 0 HE3 LYS A 15 1.277 9.285 1.808 1.00 7.32 H new ATOM 0 HZ1 LYS A 15 2.386 11.341 1.242 1.00 8.35 H new ATOM 0 HZ2 LYS A 15 2.639 10.977 2.881 1.00 8.35 H new ATOM 0 HZ3 LYS A 15 3.881 10.720 1.753 1.00 8.35 H new ATOM 241 N HIS A 16 6.634 5.136 4.275 1.00 3.42 N ATOM 242 CA HIS A 16 7.388 4.275 5.188 1.00 3.29 C ATOM 243 C HIS A 16 7.550 2.862 4.609 1.00 3.28 C ATOM 244 O HIS A 16 8.120 2.682 3.533 1.00 3.96 O ATOM 245 CB HIS A 16 6.693 4.230 6.564 1.00 3.19 C ATOM 246 CG HIS A 16 7.554 3.713 7.682 1.00 3.64 C ATOM 247 ND1 HIS A 16 7.068 3.452 8.944 1.00 4.15 N ATOM 248 CD2 HIS A 16 8.871 3.402 7.719 1.00 4.09 C ATOM 249 CE1 HIS A 16 8.044 3.002 9.707 1.00 4.69 C ATOM 250 NE2 HIS A 16 9.152 2.960 8.989 1.00 4.72 N ATOM 0 H HIS A 16 7.084 6.033 4.091 1.00 3.42 H new ATOM 0 HA HIS A 16 8.386 4.694 5.314 1.00 3.29 H new ATOM 0 HB2 HIS A 16 6.354 5.234 6.818 1.00 3.19 H new ATOM 0 HB3 HIS A 16 5.804 3.603 6.487 1.00 3.19 H new ATOM 0 HD2 HIS A 16 9.571 3.486 6.901 1.00 4.09 H new ATOM 0 HE1 HIS A 16 7.953 2.716 10.744 1.00 4.69 H new ATOM 0 HE2 HIS A 16 10.065 2.651 9.322 1.00 4.72 H new ATOM 259 N LEU A 17 7.019 1.874 5.313 1.00 2.85 N ATOM 260 CA LEU A 17 7.061 0.497 4.870 1.00 3.18 C ATOM 261 C LEU A 17 5.686 -0.121 5.079 1.00 2.78 C ATOM 262 O LEU A 17 5.486 -0.972 5.943 1.00 3.39 O ATOM 263 CB LEU A 17 8.159 -0.267 5.628 1.00 3.74 C ATOM 264 CG LEU A 17 8.138 -1.787 5.503 1.00 4.27 C ATOM 265 CD1 LEU A 17 8.539 -2.191 4.106 1.00 4.88 C ATOM 266 CD2 LEU A 17 9.061 -2.422 6.529 1.00 4.78 C ATOM 0 H LEU A 17 6.548 2.009 6.207 1.00 2.85 H new ATOM 0 HA LEU A 17 7.308 0.442 3.810 1.00 3.18 H new ATOM 0 HB2 LEU A 17 9.127 0.091 5.279 1.00 3.74 H new ATOM 0 HB3 LEU A 17 8.086 -0.010 6.685 1.00 3.74 H new ATOM 0 HG LEU A 17 7.125 -2.142 5.696 1.00 4.27 H new ATOM 0 HD11 LEU A 17 8.522 -3.278 4.023 1.00 4.88 H new ATOM 0 HD12 LEU A 17 7.840 -1.761 3.388 1.00 4.88 H new ATOM 0 HD13 LEU A 17 9.545 -1.827 3.896 1.00 4.88 H new ATOM 0 HD21 LEU A 17 9.032 -3.506 6.423 1.00 4.78 H new ATOM 0 HD22 LEU A 17 10.080 -2.069 6.369 1.00 4.78 H new ATOM 0 HD23 LEU A 17 8.735 -2.146 7.532 1.00 4.78 H new ATOM 278 N ASN A 18 4.727 0.351 4.303 1.00 2.19 N ATOM 279 CA ASN A 18 3.356 -0.118 4.409 1.00 1.93 C ATOM 280 C ASN A 18 3.159 -1.384 3.599 1.00 2.25 C ATOM 281 O ASN A 18 2.129 -1.568 2.968 1.00 2.30 O ATOM 282 CB ASN A 18 2.381 0.957 3.928 1.00 1.95 C ATOM 283 CG ASN A 18 2.320 2.163 4.845 1.00 2.28 C ATOM 284 OD1 ASN A 18 1.947 3.258 4.426 1.00 2.71 O ATOM 285 ND2 ASN A 18 2.704 1.974 6.095 1.00 2.47 N ATOM 0 H ASN A 18 4.873 1.063 3.588 1.00 2.19 H new ATOM 0 HA ASN A 18 3.156 -0.335 5.458 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.673 1.282 2.930 1.00 1.95 H new ATOM 0 HB3 ASN A 18 1.385 0.523 3.843 1.00 1.95 H new ATOM 0 HD21 ASN A 18 2.698 2.753 6.754 1.00 2.47 H new ATOM 0 HD22 ASN A 18 3.006 1.049 6.401 1.00 2.47 H new ATOM 292 N SER A 19 4.133 -2.273 3.638 1.00 2.89 N ATOM 293 CA SER A 19 4.079 -3.483 2.846 1.00 3.53 C ATOM 294 C SER A 19 3.110 -4.505 3.447 1.00 3.72 C ATOM 295 O SER A 19 2.978 -5.616 2.937 1.00 4.14 O ATOM 296 CB SER A 19 5.487 -4.058 2.685 1.00 4.45 C ATOM 297 OG SER A 19 6.284 -3.202 1.887 1.00 5.09 O ATOM 0 H SER A 19 4.971 -2.178 4.211 1.00 2.89 H new ATOM 0 HA SER A 19 3.693 -3.237 1.857 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.948 -4.186 3.664 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.433 -5.046 2.227 1.00 4.45 H new ATOM 0 HG SER A 19 7.182 -3.583 1.795 1.00 5.09 H new ATOM 303 N MET A 20 2.419 -4.127 4.520 1.00 3.63 N ATOM 304 CA MET A 20 1.316 -4.933 5.006 1.00 4.17 C ATOM 305 C MET A 20 0.028 -4.311 4.505 1.00 3.62 C ATOM 306 O MET A 20 -0.907 -5.003 4.134 1.00 4.03 O ATOM 307 CB MET A 20 1.313 -5.035 6.542 1.00 4.80 C ATOM 308 CG MET A 20 0.686 -3.844 7.261 1.00 4.40 C ATOM 309 SD MET A 20 0.517 -4.107 9.040 1.00 5.36 S ATOM 310 CE MET A 20 -0.642 -5.471 9.065 1.00 5.65 C ATOM 0 H MET A 20 2.604 -3.280 5.058 1.00 3.63 H new ATOM 0 HA MET A 20 1.419 -5.951 4.630 1.00 4.17 H new ATOM 0 HB2 MET A 20 0.777 -5.939 6.831 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.341 -5.150 6.887 1.00 4.80 H new ATOM 0 HG2 MET A 20 1.296 -2.958 7.086 1.00 4.40 H new ATOM 0 HG3 MET A 20 -0.296 -3.644 6.833 1.00 4.40 H new ATOM 0 HE1 MET A 20 -1.158 -5.492 10.025 1.00 5.65 H new ATOM 0 HE2 MET A 20 -1.370 -5.344 8.264 1.00 5.65 H new ATOM 0 HE3 MET A 20 -0.104 -6.408 8.921 1.00 5.65 H new ATOM 320 N GLU A 21 0.028 -2.987 4.469 1.00 2.82 N ATOM 321 CA GLU A 21 -1.090 -2.212 3.948 1.00 2.45 C ATOM 322 C GLU A 21 -1.257 -2.466 2.463 1.00 1.91 C ATOM 323 O GLU A 21 -2.321 -2.869 2.002 1.00 2.00 O ATOM 324 CB GLU A 21 -0.823 -0.725 4.158 1.00 2.25 C ATOM 325 CG GLU A 21 -0.556 -0.346 5.596 1.00 2.89 C ATOM 326 CD GLU A 21 -1.773 -0.510 6.478 1.00 3.67 C ATOM 327 OE1 GLU A 21 -2.678 0.344 6.429 1.00 4.31 O ATOM 328 OE2 GLU A 21 -1.837 -1.516 7.217 1.00 3.98 O ATOM 0 H GLU A 21 0.806 -2.417 4.801 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.996 -2.512 4.475 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.033 -0.431 3.550 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.681 -0.158 3.797 1.00 2.25 H new ATOM 0 HG2 GLU A 21 0.255 -0.961 5.985 1.00 2.89 H new ATOM 0 HG3 GLU A 21 -0.219 0.690 5.638 1.00 2.89 H new ATOM 335 N ARG A 22 -0.176 -2.213 1.737 1.00 1.71 N ATOM 336 CA ARG A 22 -0.135 -2.331 0.283 1.00 1.84 C ATOM 337 C ARG A 22 -0.835 -3.582 -0.201 1.00 2.09 C ATOM 338 O ARG A 22 -1.876 -3.504 -0.836 1.00 1.80 O ATOM 339 CB ARG A 22 1.315 -2.366 -0.184 1.00 2.59 C ATOM 340 CG ARG A 22 1.949 -1.008 -0.492 1.00 2.85 C ATOM 341 CD ARG A 22 1.727 0.017 0.618 1.00 2.77 C ATOM 342 NE ARG A 22 2.725 1.090 0.587 1.00 2.85 N ATOM 343 CZ ARG A 22 2.525 2.292 0.043 1.00 3.71 C ATOM 344 NH1 ARG A 22 1.316 2.664 -0.347 1.00 4.62 N ATOM 345 NH2 ARG A 22 3.530 3.147 -0.065 1.00 3.92 N ATOM 0 H ARG A 22 0.710 -1.916 2.146 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.653 -1.467 -0.133 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.912 -2.859 0.583 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.374 -2.985 -1.080 1.00 2.59 H new ATOM 0 HG2 ARG A 22 3.020 -1.140 -0.649 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.535 -0.622 -1.424 1.00 2.85 H new ATOM 0 HD2 ARG A 22 0.730 0.447 0.519 1.00 2.77 H new ATOM 0 HD3 ARG A 22 1.764 -0.484 1.586 1.00 2.77 H new ATOM 0 HE ARG A 22 3.635 0.905 1.010 1.00 2.85 H new ATOM 0 HH11 ARG A 22 0.526 2.029 -0.233 1.00 4.62 H new ATOM 0 HH12 ARG A 22 1.175 3.585 -0.762 1.00 4.62 H new ATOM 0 HH21 ARG A 22 4.459 2.887 0.268 1.00 3.92 H new ATOM 0 HH22 ARG A 22 3.376 4.065 -0.481 1.00 3.92 H new ATOM 359 N VAL A 23 -0.274 -4.727 0.132 1.00 2.84 N ATOM 360 CA VAL A 23 -0.748 -5.998 -0.365 1.00 3.44 C ATOM 361 C VAL A 23 -2.194 -6.287 0.051 1.00 3.21 C ATOM 362 O VAL A 23 -2.783 -7.254 -0.401 1.00 3.61 O ATOM 363 CB VAL A 23 0.150 -7.097 0.171 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.573 -6.956 -0.350 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.098 -6.994 1.657 1.00 4.66 C ATOM 0 H VAL A 23 0.528 -4.800 0.758 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.721 -5.961 -1.454 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.191 -8.077 -0.162 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.189 -7.759 0.054 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.569 -7.013 -1.438 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.981 -5.994 -0.039 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.730 -7.765 2.098 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.455 -6.012 1.966 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.929 -7.129 1.995 1.00 4.66 H new ATOM 375 N GLU A 24 -2.755 -5.478 0.941 1.00 2.83 N ATOM 376 CA GLU A 24 -4.186 -5.535 1.193 1.00 3.01 C ATOM 377 C GLU A 24 -4.887 -4.703 0.153 1.00 2.32 C ATOM 378 O GLU A 24 -5.764 -5.184 -0.571 1.00 2.43 O ATOM 379 CB GLU A 24 -4.569 -4.967 2.553 1.00 3.49 C ATOM 380 CG GLU A 24 -3.707 -5.442 3.685 1.00 4.04 C ATOM 381 CD GLU A 24 -4.197 -4.925 5.021 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.150 -3.698 5.241 1.00 5.18 O ATOM 383 OE2 GLU A 24 -4.593 -5.747 5.876 1.00 5.15 O ATOM 0 H GLU A 24 -2.249 -4.785 1.492 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.476 -6.585 1.162 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.520 -3.879 2.506 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.605 -5.231 2.765 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.694 -6.532 3.700 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.680 -5.114 3.523 1.00 4.04 H new ATOM 390 N TRP A 25 -4.484 -3.438 0.067 1.00 1.79 N ATOM 391 CA TRP A 25 -5.182 -2.522 -0.790 1.00 1.68 C ATOM 392 C TRP A 25 -4.983 -2.798 -2.258 1.00 1.52 C ATOM 393 O TRP A 25 -5.784 -2.348 -3.067 1.00 1.85 O ATOM 394 CB TRP A 25 -4.925 -1.058 -0.504 1.00 2.10 C ATOM 395 CG TRP A 25 -3.517 -0.558 -0.433 1.00 1.95 C ATOM 396 CD1 TRP A 25 -2.819 -0.246 0.687 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.673 -0.221 -1.538 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.601 0.286 0.347 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.488 0.304 -1.017 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.816 -0.316 -2.915 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.451 0.741 -1.836 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.789 0.110 -3.730 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.619 0.641 -3.187 1.00 3.67 C ATOM 0 H TRP A 25 -3.693 -3.042 0.574 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.225 -2.715 -0.541 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.439 -0.480 -1.272 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.404 -0.822 0.446 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.170 -0.394 1.697 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -0.894 0.615 1.004 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.722 -0.719 -3.343 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.458 1.146 -1.416 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.892 0.032 -4.802 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.167 0.979 -3.846 1.00 3.67 H new ATOM 414 N LEU A 26 -3.939 -3.530 -2.621 1.00 1.68 N ATOM 415 CA LEU A 26 -3.780 -3.934 -4.002 1.00 2.31 C ATOM 416 C LEU A 26 -5.079 -4.525 -4.517 1.00 2.21 C ATOM 417 O LEU A 26 -5.449 -4.343 -5.669 1.00 2.72 O ATOM 418 CB LEU A 26 -2.679 -4.989 -4.166 1.00 3.08 C ATOM 419 CG LEU A 26 -1.361 -4.711 -3.453 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.251 -5.597 -3.991 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.018 -3.255 -3.590 1.00 3.08 C ATOM 0 H LEU A 26 -3.205 -3.849 -1.989 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.503 -3.044 -4.568 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.065 -5.944 -3.809 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.474 -5.106 -5.230 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.470 -4.947 -2.394 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.678 -5.377 -3.464 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.515 -6.644 -3.839 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.118 -5.407 -5.056 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.076 -3.054 -3.081 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -0.921 -3.002 -4.646 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.808 -2.651 -3.143 1.00 3.08 H new ATOM 433 N ARG A 27 -5.781 -5.198 -3.627 1.00 1.86 N ATOM 434 CA ARG A 27 -6.942 -5.969 -3.999 1.00 2.01 C ATOM 435 C ARG A 27 -8.241 -5.249 -3.673 1.00 1.93 C ATOM 436 O ARG A 27 -9.267 -5.492 -4.306 1.00 2.35 O ATOM 437 CB ARG A 27 -6.872 -7.324 -3.317 1.00 2.73 C ATOM 438 CG ARG A 27 -5.582 -8.057 -3.642 1.00 3.40 C ATOM 439 CD ARG A 27 -4.499 -7.839 -2.581 1.00 3.51 C ATOM 440 NE ARG A 27 -3.325 -8.678 -2.828 1.00 4.13 N ATOM 441 CZ ARG A 27 -3.070 -9.812 -2.169 1.00 5.14 C ATOM 442 NH1 ARG A 27 -3.907 -10.247 -1.233 1.00 5.48 N ATOM 443 NH2 ARG A 27 -1.971 -10.503 -2.434 1.00 5.96 N ATOM 0 H ARG A 27 -5.561 -5.224 -2.631 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.938 -6.105 -5.080 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -6.952 -7.192 -2.238 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.722 -7.931 -3.628 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.787 -9.124 -3.733 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.211 -7.720 -4.610 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.202 -6.790 -2.574 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.905 -8.062 -1.594 1.00 3.51 H new ATOM 0 HE ARG A 27 -2.663 -8.380 -3.545 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.749 -9.715 -1.015 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -3.707 -11.113 -0.733 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -1.317 -10.170 -3.142 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -1.779 -11.368 -1.930 1.00 5.96 H new ATOM 457 N LYS A 28 -8.200 -4.355 -2.700 1.00 1.93 N ATOM 458 CA LYS A 28 -9.386 -3.599 -2.333 1.00 2.65 C ATOM 459 C LYS A 28 -9.382 -2.211 -2.976 1.00 2.99 C ATOM 460 O LYS A 28 -10.275 -1.404 -2.728 1.00 3.82 O ATOM 461 CB LYS A 28 -9.478 -3.487 -0.820 1.00 3.34 C ATOM 462 CG LYS A 28 -8.359 -2.664 -0.256 1.00 3.22 C ATOM 463 CD LYS A 28 -8.481 -2.472 1.233 1.00 4.01 C ATOM 464 CE LYS A 28 -7.493 -1.425 1.703 1.00 3.98 C ATOM 465 NZ LYS A 28 -7.583 -1.173 3.163 1.00 4.78 N ATOM 0 H LYS A 28 -7.367 -4.136 -2.154 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.261 -4.131 -2.706 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.433 -3.039 -0.546 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.455 -4.484 -0.379 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.408 -3.147 -0.481 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.346 -1.690 -0.745 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -9.496 -2.166 1.487 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.295 -3.416 1.746 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -6.482 -1.747 1.455 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -7.672 -0.494 1.165 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -6.887 -0.449 3.434 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -8.539 -0.839 3.399 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -7.386 -2.054 3.680 1.00 4.78 H new ATOM 479 N LYS A 29 -8.373 -1.931 -3.801 1.00 2.72 N ATOM 480 CA LYS A 29 -8.282 -0.636 -4.470 1.00 3.59 C ATOM 481 C LYS A 29 -8.236 -0.773 -5.993 1.00 3.89 C ATOM 482 O LYS A 29 -8.733 0.100 -6.699 1.00 4.77 O ATOM 483 CB LYS A 29 -7.051 0.147 -4.000 1.00 3.95 C ATOM 484 CG LYS A 29 -7.042 0.480 -2.514 1.00 3.80 C ATOM 485 CD LYS A 29 -8.258 1.291 -2.108 1.00 4.50 C ATOM 486 CE LYS A 29 -8.210 1.667 -0.637 1.00 5.21 C ATOM 487 NZ LYS A 29 -9.428 2.406 -0.217 1.00 5.96 N ATOM 0 H LYS A 29 -7.615 -2.577 -4.020 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.186 -0.090 -4.199 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.157 -0.431 -4.235 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -6.989 1.075 -4.568 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.012 -0.443 -1.935 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.137 1.037 -2.272 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -8.313 2.195 -2.714 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -9.163 0.717 -2.309 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -8.106 0.765 -0.034 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -7.329 2.280 -0.447 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -9.358 2.645 0.793 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -9.514 3.280 -0.775 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -10.267 1.811 -0.375 1.00 5.96 H new ATOM 501 N LEU A 30 -7.648 -1.859 -6.504 1.00 3.45 N ATOM 502 CA LEU A 30 -7.475 -2.016 -7.941 1.00 4.19 C ATOM 503 C LEU A 30 -8.828 -2.100 -8.636 1.00 4.58 C ATOM 504 O LEU A 30 -9.010 -1.593 -9.742 1.00 5.50 O ATOM 505 CB LEU A 30 -6.606 -3.238 -8.231 1.00 4.02 C ATOM 506 CG LEU A 30 -7.328 -4.481 -8.732 1.00 4.00 C ATOM 507 CD1 LEU A 30 -7.191 -4.590 -10.239 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.795 -5.717 -8.036 1.00 3.49 C ATOM 0 H LEU A 30 -7.289 -2.633 -5.945 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.962 -1.141 -8.340 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.857 -2.956 -8.972 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -6.069 -3.499 -7.319 1.00 4.02 H new ATOM 0 HG LEU A 30 -8.389 -4.399 -8.495 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -7.711 -5.482 -10.588 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -7.628 -3.709 -10.709 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -6.136 -4.657 -10.504 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.321 -6.598 -8.405 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.729 -5.819 -8.241 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.951 -5.625 -6.961 1.00 3.49 H new ATOM 520 N GLN A 31 -9.764 -2.751 -7.966 1.00 3.94 N ATOM 521 CA GLN A 31 -11.158 -2.758 -8.369 1.00 4.30 C ATOM 522 C GLN A 31 -12.009 -3.188 -7.187 1.00 3.72 C ATOM 523 O GLN A 31 -13.067 -3.791 -7.345 1.00 3.87 O ATOM 524 CB GLN A 31 -11.383 -3.623 -9.622 1.00 4.67 C ATOM 525 CG GLN A 31 -10.689 -4.975 -9.598 1.00 4.35 C ATOM 526 CD GLN A 31 -11.558 -6.065 -9.019 1.00 3.81 C ATOM 527 OE1 GLN A 31 -12.297 -6.741 -9.729 1.00 4.14 O ATOM 528 NE2 GLN A 31 -11.474 -6.246 -7.721 1.00 3.24 N ATOM 0 H GLN A 31 -9.576 -3.292 -7.122 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.462 -1.752 -8.659 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -12.454 -3.783 -9.748 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -11.038 -3.069 -10.495 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -10.399 -5.248 -10.613 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -9.772 -4.898 -9.014 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -10.848 -5.664 -7.164 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -12.035 -6.969 -7.270 1.00 3.24 H new ATOM 537 N ASP A 32 -11.510 -2.814 -5.996 1.00 3.37 N ATOM 538 CA ASP A 32 -12.091 -3.182 -4.697 1.00 3.17 C ATOM 539 C ASP A 32 -12.622 -4.601 -4.695 1.00 3.14 C ATOM 540 O ASP A 32 -12.026 -5.470 -5.324 1.00 3.47 O ATOM 541 CB ASP A 32 -13.142 -2.149 -4.218 1.00 3.99 C ATOM 542 CG ASP A 32 -14.283 -1.891 -5.189 1.00 4.29 C ATOM 543 OD1 ASP A 32 -14.096 -1.101 -6.145 1.00 4.65 O ATOM 544 OD2 ASP A 32 -15.385 -2.435 -4.971 1.00 4.50 O ATOM 0 H ASP A 32 -10.674 -2.236 -5.910 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.283 -3.157 -3.966 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -13.561 -2.492 -3.272 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.635 -1.205 -4.018 1.00 3.99 H new ATOM 549 N VAL A 33 -13.664 -4.875 -3.912 1.00 3.17 N ATOM 550 CA VAL A 33 -14.336 -6.170 -3.980 1.00 3.55 C ATOM 551 C VAL A 33 -13.482 -7.309 -3.376 1.00 3.69 C ATOM 552 O VAL A 33 -13.993 -8.394 -3.103 1.00 4.19 O ATOM 553 CB VAL A 33 -14.660 -6.489 -5.458 1.00 4.21 C ATOM 554 CG1 VAL A 33 -15.407 -7.797 -5.617 1.00 5.00 C ATOM 555 CG2 VAL A 33 -15.446 -5.360 -6.098 1.00 4.87 C ATOM 0 H VAL A 33 -14.057 -4.226 -3.231 1.00 3.17 H new ATOM 0 HA VAL A 33 -15.250 -6.106 -3.390 1.00 3.55 H new ATOM 0 HB VAL A 33 -13.703 -6.593 -5.970 1.00 4.21 H new ATOM 0 HG11 VAL A 33 -15.610 -7.974 -6.673 1.00 5.00 H new ATOM 0 HG12 VAL A 33 -14.801 -8.612 -5.222 1.00 5.00 H new ATOM 0 HG13 VAL A 33 -16.348 -7.747 -5.070 1.00 5.00 H new ATOM 0 HG21 VAL A 33 -15.661 -5.610 -7.137 1.00 4.87 H new ATOM 0 HG22 VAL A 33 -16.382 -5.217 -5.558 1.00 4.87 H new ATOM 0 HG23 VAL A 33 -14.861 -4.441 -6.059 1.00 4.87 H new ATOM 565 N HIS A 34 -12.184 -7.040 -3.172 1.00 3.73 N ATOM 566 CA HIS A 34 -11.214 -8.050 -2.720 1.00 4.44 C ATOM 567 C HIS A 34 -10.910 -9.017 -3.856 1.00 4.15 C ATOM 568 O HIS A 34 -10.395 -10.113 -3.633 1.00 4.91 O ATOM 569 CB HIS A 34 -11.695 -8.813 -1.477 1.00 5.51 C ATOM 570 CG HIS A 34 -11.727 -7.979 -0.233 1.00 6.47 C ATOM 571 ND1 HIS A 34 -12.895 -7.533 0.342 1.00 7.18 N ATOM 572 CD2 HIS A 34 -10.725 -7.516 0.550 1.00 7.10 C ATOM 573 CE1 HIS A 34 -12.611 -6.834 1.424 1.00 8.09 C ATOM 574 NE2 HIS A 34 -11.303 -6.808 1.574 1.00 8.04 N ATOM 0 H HIS A 34 -11.776 -6.116 -3.316 1.00 3.73 H new ATOM 0 HA HIS A 34 -10.303 -7.525 -2.432 1.00 4.44 H new ATOM 0 HB2 HIS A 34 -12.694 -9.205 -1.667 1.00 5.51 H new ATOM 0 HB3 HIS A 34 -11.042 -9.670 -1.312 1.00 5.51 H new ATOM 0 HD2 HIS A 34 -9.668 -7.674 0.398 1.00 7.10 H new ATOM 0 HE1 HIS A 34 -13.330 -6.362 2.077 1.00 8.09 H new ATOM 0 HE2 HIS A 34 -10.801 -6.338 2.328 1.00 8.04 H new ATOM 583 N ASN A 35 -11.234 -8.570 -5.071 1.00 3.43 N ATOM 584 CA ASN A 35 -10.976 -9.317 -6.306 1.00 3.78 C ATOM 585 C ASN A 35 -11.821 -10.575 -6.399 1.00 3.71 C ATOM 586 O ASN A 35 -11.476 -11.627 -5.864 1.00 4.23 O ATOM 587 CB ASN A 35 -9.498 -9.666 -6.463 1.00 4.29 C ATOM 588 CG ASN A 35 -8.606 -8.443 -6.540 1.00 3.70 C ATOM 589 OD1 ASN A 35 -7.438 -8.502 -6.174 1.00 4.28 O ATOM 590 ND2 ASN A 35 -9.138 -7.314 -7.002 1.00 2.92 N ATOM 0 H ASN A 35 -11.688 -7.670 -5.228 1.00 3.43 H new ATOM 0 HA ASN A 35 -11.260 -8.656 -7.125 1.00 3.78 H new ATOM 0 HB2 ASN A 35 -9.185 -10.285 -5.622 1.00 4.29 H new ATOM 0 HB3 ASN A 35 -9.365 -10.263 -7.365 1.00 4.29 H new ATOM 0 HD21 ASN A 35 -8.570 -6.468 -7.058 1.00 2.92 H new ATOM 0 HD22 ASN A 35 -10.113 -7.294 -7.300 1.00 2.92 H new ATOM 597 N PHE A 36 -12.931 -10.446 -7.100 1.00 3.60 N ATOM 598 CA PHE A 36 -13.819 -11.563 -7.356 1.00 4.03 C ATOM 599 C PHE A 36 -13.848 -11.901 -8.853 1.00 4.73 C ATOM 600 O PHE A 36 -13.685 -13.063 -9.219 1.00 5.53 O ATOM 601 CB PHE A 36 -15.213 -11.260 -6.819 1.00 4.21 C ATOM 602 CG PHE A 36 -15.355 -11.560 -5.357 1.00 4.49 C ATOM 603 CD1 PHE A 36 -14.650 -12.607 -4.786 1.00 4.99 C ATOM 604 CD2 PHE A 36 -16.190 -10.806 -4.557 1.00 4.77 C ATOM 605 CE1 PHE A 36 -14.767 -12.883 -3.440 1.00 5.69 C ATOM 606 CE2 PHE A 36 -16.314 -11.077 -3.212 1.00 5.57 C ATOM 607 CZ PHE A 36 -15.604 -12.121 -2.654 1.00 5.98 C ATOM 0 H PHE A 36 -13.242 -9.564 -7.508 1.00 3.60 H new ATOM 0 HA PHE A 36 -13.443 -12.442 -6.832 1.00 4.03 H new ATOM 0 HB2 PHE A 36 -15.443 -10.209 -6.993 1.00 4.21 H new ATOM 0 HB3 PHE A 36 -15.946 -11.843 -7.377 1.00 4.21 H new ATOM 0 HD1 PHE A 36 -14.002 -13.213 -5.401 1.00 4.99 H new ATOM 0 HD2 PHE A 36 -16.753 -9.993 -4.991 1.00 4.77 H new ATOM 0 HE1 PHE A 36 -14.204 -13.694 -3.003 1.00 5.69 H new ATOM 0 HE2 PHE A 36 -16.965 -10.474 -2.596 1.00 5.57 H new ATOM 0 HZ PHE A 36 -15.704 -12.341 -1.601 1.00 5.98 H new ATOM 617 N PRO A 37 -14.078 -10.904 -9.743 1.00 4.89 N ATOM 618 CA PRO A 37 -13.916 -11.103 -11.190 1.00 5.92 C ATOM 619 C PRO A 37 -12.508 -11.600 -11.568 1.00 6.51 C ATOM 620 O PRO A 37 -12.383 -12.548 -12.344 1.00 7.44 O ATOM 621 CB PRO A 37 -14.198 -9.722 -11.787 1.00 6.27 C ATOM 622 CG PRO A 37 -15.046 -9.043 -10.773 1.00 5.62 C ATOM 623 CD PRO A 37 -14.577 -9.545 -9.440 1.00 4.61 C ATOM 0 HA PRO A 37 -14.586 -11.876 -11.567 1.00 5.92 H new ATOM 0 HB2 PRO A 37 -13.275 -9.171 -11.965 1.00 6.27 H new ATOM 0 HB3 PRO A 37 -14.712 -9.801 -12.745 1.00 6.27 H new ATOM 0 HG2 PRO A 37 -14.943 -7.960 -10.840 1.00 5.62 H new ATOM 0 HG3 PRO A 37 -16.100 -9.273 -10.928 1.00 5.62 H new ATOM 0 HD2 PRO A 37 -13.793 -8.912 -9.025 1.00 4.61 H new ATOM 0 HD3 PRO A 37 -15.387 -9.567 -8.711 1.00 4.61 H new ATOM 631 N PRO A 38 -11.418 -10.976 -11.056 1.00 6.24 N ATOM 632 CA PRO A 38 -10.074 -11.503 -11.232 1.00 7.06 C ATOM 633 C PRO A 38 -9.810 -12.667 -10.283 1.00 7.57 C ATOM 634 O PRO A 38 -10.253 -12.653 -9.132 1.00 7.35 O ATOM 635 CB PRO A 38 -9.151 -10.320 -10.903 1.00 6.60 C ATOM 636 CG PRO A 38 -10.055 -9.153 -10.698 1.00 5.90 C ATOM 637 CD PRO A 38 -11.376 -9.724 -10.309 1.00 5.44 C ATOM 0 HA PRO A 38 -9.916 -11.891 -12.238 1.00 7.06 H new ATOM 0 HB2 PRO A 38 -8.560 -10.520 -10.009 1.00 6.60 H new ATOM 0 HB3 PRO A 38 -8.448 -10.134 -11.715 1.00 6.60 H new ATOM 0 HG2 PRO A 38 -9.671 -8.493 -9.921 1.00 5.90 H new ATOM 0 HG3 PRO A 38 -10.139 -8.559 -11.608 1.00 5.90 H new ATOM 0 HD2 PRO A 38 -11.444 -9.892 -9.234 1.00 5.44 H new ATOM 0 HD3 PRO A 38 -12.199 -9.063 -10.581 1.00 5.44 H new ATOM 645 N ASP A 39 -9.099 -13.667 -10.770 1.00 8.47 N ATOM 646 CA ASP A 39 -8.831 -14.864 -9.996 1.00 9.29 C ATOM 647 C ASP A 39 -7.748 -14.618 -8.953 1.00 10.02 C ATOM 648 O ASP A 39 -6.552 -14.673 -9.314 1.00 10.39 O ATOM 649 CB ASP A 39 -8.411 -15.990 -10.934 1.00 10.11 C ATOM 650 CG ASP A 39 -9.585 -16.779 -11.476 1.00 10.93 C ATOM 651 OD1 ASP A 39 -10.239 -16.311 -12.433 1.00 11.14 O ATOM 652 OD2 ASP A 39 -9.844 -17.884 -10.957 1.00 11.49 O ATOM 653 OXT ASP A 39 -8.093 -14.374 -7.781 1.00 10.37 O ATOM 0 H ASP A 39 -8.694 -13.673 -11.706 1.00 8.47 H new ATOM 0 HA ASP A 39 -9.742 -15.146 -9.468 1.00 9.29 H new ATOM 0 HB2 ASP A 39 -7.847 -15.570 -11.767 1.00 10.11 H new ATOM 0 HB3 ASP A 39 -7.740 -16.666 -10.404 1.00 10.11 H new TER 658 ASP A 39