USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 292 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 15 ASN : amide:sc= -0.0663 K(o=-0.43,f=-1.1) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.361 K(o=-0.43,f=-2.9) USER MOD Single : A 5 MET CE :methyl -158:sc= -0.333 (180deg=-1.9) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0376 X(o=-0.038,f=-0.012) USER MOD Single : A 16 HIS : no HD1:sc=-0.00899 X(o=-0.009,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0123 X(o=-0.012,f=-0.025) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0.0982 K(o=0.098,f=-1.9!) USER MOD Single : A 42 MET CE :methyl 137:sc= -0.174 (180deg=-2.14!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 4.763 -3.293 -5.395 1.00 43.42 N ATOM 35 CA GLU A 3 6.109 -3.562 -5.889 1.00 42.31 C ATOM 36 C GLU A 3 6.180 -4.938 -6.548 1.00 32.55 C ATOM 37 O GLU A 3 6.575 -5.919 -5.920 1.00 3.34 O ATOM 38 CB GLU A 3 7.121 -3.480 -4.747 1.00 44.03 C ATOM 39 CG GLU A 3 7.708 -2.092 -4.552 1.00 44.43 C ATOM 40 CD GLU A 3 8.781 -2.056 -3.482 1.00 14.00 C ATOM 41 OE1 GLU A 3 8.806 -2.973 -2.636 1.00 60.41 O ATOM 42 OE2 GLU A 3 9.597 -1.109 -3.492 1.00 34.25 O1- ATOM 0 HA GLU A 3 6.353 -2.806 -6.635 1.00 42.31 H new ATOM 0 HB2 GLU A 3 6.638 -3.794 -3.822 1.00 44.03 H new ATOM 0 HB3 GLU A 3 7.931 -4.184 -4.939 1.00 44.03 H new ATOM 0 HG2 GLU A 3 8.129 -1.744 -5.495 1.00 44.43 H new ATOM 0 HG3 GLU A 3 6.910 -1.399 -4.284 1.00 44.43 H new ATOM 49 N CYS A 4 5.794 -4.999 -7.819 1.00 44.43 N ATOM 50 CA CYS A 4 5.812 -6.252 -8.564 1.00 43.44 C ATOM 51 C CYS A 4 6.300 -6.027 -9.992 1.00 13.12 C ATOM 52 O CYS A 4 6.704 -4.924 -10.355 1.00 11.42 O ATOM 53 CB CYS A 4 4.417 -6.880 -8.582 1.00 71.32 C ATOM 54 SG CYS A 4 3.112 -5.774 -9.212 1.00 14.43 S ATOM 0 H CYS A 4 5.465 -4.195 -8.354 1.00 44.43 H new ATOM 0 HA CYS A 4 6.502 -6.933 -8.066 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.443 -7.780 -9.196 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.157 -7.192 -7.570 1.00 71.32 H new ATOM 59 N MET A 5 6.258 -7.083 -10.798 1.00 53.43 N ATOM 60 CA MET A 5 6.695 -7.001 -12.188 1.00 64.25 C ATOM 61 C MET A 5 5.542 -7.310 -13.139 1.00 74.04 C ATOM 62 O MET A 5 4.519 -7.862 -12.733 1.00 44.04 O ATOM 63 CB MET A 5 7.852 -7.970 -12.440 1.00 61.24 C ATOM 64 CG MET A 5 8.986 -7.835 -11.436 1.00 34.21 C ATOM 65 SD MET A 5 10.347 -8.968 -11.771 1.00 40.45 S ATOM 66 CE MET A 5 9.530 -10.548 -11.567 1.00 11.32 C ATOM 0 H MET A 5 5.926 -8.005 -10.513 1.00 53.43 H new ATOM 0 HA MET A 5 7.036 -5.983 -12.376 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.473 -8.991 -12.412 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.244 -7.803 -13.443 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.359 -6.811 -11.450 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.602 -8.021 -10.433 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.273 -11.317 -11.353 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.822 -10.487 -10.741 1.00 11.32 H new ATOM 0 HE3 MET A 5 8.997 -10.803 -12.483 1.00 11.32 H new ATOM 76 N THR A 6 5.714 -6.950 -14.406 1.00 41.24 N ATOM 77 CA THR A 6 4.689 -7.188 -15.415 1.00 50.54 C ATOM 78 C THR A 6 4.943 -8.492 -16.161 1.00 3.51 C ATOM 79 O THR A 6 5.934 -9.178 -15.911 1.00 45.04 O ATOM 80 CB THR A 6 4.623 -6.032 -16.431 1.00 32.04 C ATOM 81 OG1 THR A 6 5.877 -5.900 -17.107 1.00 72.12 O ATOM 82 CG2 THR A 6 4.273 -4.722 -15.740 1.00 74.52 C ATOM 0 H THR A 6 6.554 -6.492 -14.759 1.00 41.24 H new ATOM 0 HA THR A 6 3.737 -7.255 -14.889 1.00 50.54 H new ATOM 0 HB THR A 6 3.843 -6.261 -17.157 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.825 -5.164 -17.752 1.00 72.12 H new ATOM 0 HG21 THR A 6 4.232 -3.921 -16.478 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.303 -4.816 -15.252 1.00 74.52 H new ATOM 0 HG23 THR A 6 5.033 -4.490 -14.994 1.00 74.52 H new ATOM 90 N ASP A 7 4.043 -8.827 -17.079 1.00 50.52 N ATOM 91 CA ASP A 7 4.172 -10.050 -17.864 1.00 45.45 C ATOM 92 C ASP A 7 5.342 -9.951 -18.837 1.00 74.12 C ATOM 93 O ASP A 7 5.698 -8.862 -19.287 1.00 42.33 O ATOM 94 CB ASP A 7 2.877 -10.326 -18.631 1.00 52.12 C ATOM 95 CG ASP A 7 1.641 -9.964 -17.831 1.00 45.04 C ATOM 96 OD1 ASP A 7 1.535 -10.409 -16.670 1.00 31.12 O ATOM 97 OD2 ASP A 7 0.781 -9.234 -18.367 1.00 72.44 O1- ATOM 0 H ASP A 7 3.217 -8.270 -17.298 1.00 50.52 H new ATOM 0 HA ASP A 7 4.363 -10.875 -17.178 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.882 -9.760 -19.562 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.836 -11.381 -18.900 1.00 52.12 H new ATOM 102 N GLY A 8 5.938 -11.096 -19.157 1.00 25.13 N ATOM 103 CA GLY A 8 7.063 -11.115 -20.073 1.00 32.31 C ATOM 104 C GLY A 8 8.386 -11.326 -19.363 1.00 51.44 C ATOM 105 O GLY A 8 9.378 -11.714 -19.983 1.00 71.21 O ATOM 0 H GLY A 8 5.662 -12.010 -18.798 1.00 25.13 H new ATOM 0 HA2 GLY A 8 6.917 -11.908 -20.806 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.095 -10.175 -20.623 1.00 32.31 H new ATOM 109 N THR A 9 8.403 -11.070 -18.059 1.00 2.55 N ATOM 110 CA THR A 9 9.614 -11.232 -17.264 1.00 54.50 C ATOM 111 C THR A 9 9.676 -12.617 -16.631 1.00 5.11 C ATOM 112 O THR A 9 8.729 -13.054 -15.977 1.00 64.31 O ATOM 113 CB THR A 9 9.703 -10.169 -16.153 1.00 71.32 C ATOM 114 OG1 THR A 9 9.724 -8.858 -16.731 1.00 70.11 O ATOM 115 CG2 THR A 9 10.949 -10.375 -15.305 1.00 54.00 C ATOM 0 H THR A 9 7.591 -10.749 -17.531 1.00 2.55 H new ATOM 0 HA THR A 9 10.457 -11.108 -17.944 1.00 54.50 H new ATOM 0 HB THR A 9 8.827 -10.270 -15.512 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.779 -8.187 -16.019 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.990 -9.612 -14.527 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.916 -11.362 -14.844 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.835 -10.298 -15.935 1.00 54.00 H new ATOM 123 N VAL A 10 10.796 -13.304 -16.830 1.00 35.44 N ATOM 124 CA VAL A 10 10.982 -14.640 -16.277 1.00 45.31 C ATOM 125 C VAL A 10 10.692 -14.661 -14.781 1.00 44.22 C ATOM 126 O VAL A 10 11.001 -13.708 -14.065 1.00 62.21 O ATOM 127 CB VAL A 10 12.414 -15.153 -16.520 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.589 -16.545 -15.930 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.736 -15.151 -18.006 1.00 51.34 C ATOM 0 H VAL A 10 11.589 -12.957 -17.370 1.00 35.44 H new ATOM 0 HA VAL A 10 10.278 -15.296 -16.789 1.00 45.31 H new ATOM 0 HB VAL A 10 13.112 -14.481 -16.020 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.606 -16.892 -16.111 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.403 -16.511 -14.857 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.883 -17.230 -16.399 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.752 -15.516 -18.159 1.00 51.34 H new ATOM 0 HG22 VAL A 10 12.034 -15.799 -18.531 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.653 -14.136 -18.395 1.00 51.34 H new ATOM 139 N CYS A 11 10.098 -15.754 -14.314 1.00 12.15 N ATOM 140 CA CYS A 11 9.767 -15.901 -12.902 1.00 30.32 C ATOM 141 C CYS A 11 9.845 -17.362 -12.473 1.00 10.33 C ATOM 142 O CYS A 11 9.945 -18.261 -13.310 1.00 15.02 O ATOM 143 CB CYS A 11 8.365 -15.352 -12.627 1.00 15.03 C ATOM 144 SG CYS A 11 7.021 -16.359 -13.333 1.00 63.14 S ATOM 0 H CYS A 11 9.836 -16.551 -14.893 1.00 12.15 H new ATOM 0 HA CYS A 11 10.494 -15.332 -12.323 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.221 -15.277 -11.549 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.297 -14.341 -13.029 1.00 15.03 H new ATOM 149 N TYR A 12 9.801 -17.593 -11.166 1.00 44.13 N ATOM 150 CA TYR A 12 9.871 -18.946 -10.626 1.00 0.11 C ATOM 151 C TYR A 12 9.061 -19.060 -9.337 1.00 74.21 C ATOM 152 O TYR A 12 9.123 -18.184 -8.474 1.00 1.51 O ATOM 153 CB TYR A 12 11.325 -19.340 -10.364 1.00 24.32 C ATOM 154 CG TYR A 12 11.996 -19.999 -11.548 1.00 0.02 C ATOM 155 CD1 TYR A 12 11.942 -21.376 -11.724 1.00 65.24 C ATOM 156 CD2 TYR A 12 12.683 -19.245 -12.490 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.553 -21.983 -12.803 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.297 -19.843 -13.574 1.00 2.34 C ATOM 159 CZ TYR A 12 13.230 -21.212 -13.726 1.00 4.11 C ATOM 160 OH TYR A 12 13.840 -21.813 -14.804 1.00 13.10 O ATOM 0 H TYR A 12 9.717 -16.861 -10.460 1.00 44.13 H new ATOM 0 HA TYR A 12 9.445 -19.626 -11.364 1.00 0.11 H new ATOM 0 HB2 TYR A 12 11.889 -18.450 -10.086 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.361 -20.019 -9.512 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.413 -21.982 -11.004 1.00 65.24 H new ATOM 0 HD2 TYR A 12 12.738 -18.173 -12.374 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.501 -23.055 -12.924 1.00 72.31 H new ATOM 0 HE2 TYR A 12 13.826 -19.242 -14.298 1.00 2.34 H new ATOM 0 HH TYR A 12 14.272 -21.130 -15.358 1.00 13.10 H new ATOM 170 N ILE A 13 8.304 -20.144 -9.215 1.00 52.31 N ATOM 171 CA ILE A 13 7.485 -20.375 -8.032 1.00 74.23 C ATOM 172 C ILE A 13 8.348 -20.718 -6.824 1.00 32.24 C ATOM 173 O ILE A 13 7.923 -20.564 -5.678 1.00 73.10 O ATOM 174 CB ILE A 13 6.469 -21.510 -8.263 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.599 -21.205 -9.484 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.606 -21.707 -7.026 1.00 73.53 C ATOM 177 CD1 ILE A 13 6.114 -21.829 -10.762 1.00 42.45 C ATOM 0 H ILE A 13 8.241 -20.877 -9.921 1.00 52.31 H new ATOM 0 HA ILE A 13 6.944 -19.449 -7.837 1.00 74.23 H new ATOM 0 HB ILE A 13 7.015 -22.434 -8.452 1.00 40.51 H new ATOM 0 HG12 ILE A 13 4.586 -21.562 -9.297 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.537 -20.125 -9.616 1.00 14.55 H new ATOM 0 HG21 ILE A 13 4.893 -22.512 -7.204 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.240 -21.965 -6.177 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.066 -20.786 -6.809 1.00 73.53 H new ATOM 0 HD11 ILE A 13 5.449 -21.572 -11.586 1.00 42.45 H new ATOM 0 HD12 ILE A 13 7.115 -21.453 -10.973 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.150 -22.913 -10.649 1.00 42.45 H new ATOM 189 N HIS A 14 9.566 -21.184 -7.085 1.00 72.23 N ATOM 190 CA HIS A 14 10.492 -21.546 -6.018 1.00 63.03 C ATOM 191 C HIS A 14 11.658 -20.565 -5.954 1.00 52.10 C ATOM 192 O HIS A 14 12.776 -20.938 -5.600 1.00 74.11 O ATOM 193 CB HIS A 14 11.016 -22.966 -6.231 1.00 43.14 C ATOM 194 CG HIS A 14 11.471 -23.632 -4.969 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.717 -24.206 -4.826 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.838 -23.812 -3.785 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.830 -24.712 -3.611 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.704 -24.486 -2.959 1.00 60.40 N ATOM 0 H HIS A 14 9.934 -21.320 -8.027 1.00 72.23 H new ATOM 0 HA HIS A 14 9.953 -21.503 -5.072 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.232 -23.569 -6.688 1.00 43.14 H new ATOM 0 HB3 HIS A 14 11.847 -22.936 -6.936 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.839 -23.486 -3.537 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.696 -25.224 -3.218 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.509 -24.766 -1.998 1.00 60.40 H new ATOM 206 N ASN A 15 11.389 -19.310 -6.299 1.00 40.24 N ATOM 207 CA ASN A 15 12.417 -18.275 -6.281 1.00 62.35 C ATOM 208 C ASN A 15 11.943 -17.051 -5.504 1.00 0.52 C ATOM 209 O ASN A 15 12.477 -15.953 -5.668 1.00 14.32 O ATOM 210 CB ASN A 15 12.790 -17.874 -7.709 1.00 12.34 C ATOM 211 CG ASN A 15 14.136 -17.180 -7.782 1.00 21.33 C ATOM 212 OD1 ASN A 15 15.183 -17.828 -7.757 1.00 12.12 O ATOM 213 ND2 ASN A 15 14.115 -15.855 -7.873 1.00 4.23 N ATOM 0 H ASN A 15 10.468 -18.985 -6.594 1.00 40.24 H new ATOM 0 HA ASN A 15 13.298 -18.680 -5.783 1.00 62.35 H new ATOM 0 HB2 ASN A 15 12.808 -18.763 -8.340 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.021 -17.213 -8.110 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.990 -15.333 -7.925 1.00 4.23 H new ATOM 0 HD22 ASN A 15 13.224 -15.359 -7.890 1.00 4.23 H new ATOM 220 N HIS A 16 10.939 -17.247 -4.656 1.00 21.53 N ATOM 221 CA HIS A 16 10.393 -16.160 -3.852 1.00 5.04 C ATOM 222 C HIS A 16 10.034 -14.963 -4.727 1.00 15.21 C ATOM 223 O HIS A 16 10.089 -13.818 -4.283 1.00 64.14 O ATOM 224 CB HIS A 16 11.398 -15.737 -2.779 1.00 42.54 C ATOM 225 CG HIS A 16 11.489 -16.697 -1.632 1.00 41.41 C ATOM 226 ND1 HIS A 16 12.681 -17.236 -1.195 1.00 35.22 N ATOM 227 CD2 HIS A 16 10.528 -17.212 -0.831 1.00 2.23 C ATOM 228 CE1 HIS A 16 12.448 -18.043 -0.175 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.150 -18.046 0.066 1.00 23.44 N ATOM 0 H HIS A 16 10.487 -18.149 -4.508 1.00 21.53 H new ATOM 0 HA HIS A 16 9.485 -16.520 -3.369 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.383 -15.634 -3.235 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.119 -14.754 -2.399 1.00 42.54 H new ATOM 0 HD2 HIS A 16 9.469 -17.006 -0.886 1.00 2.23 H new ATOM 0 HE1 HIS A 16 13.193 -18.605 0.369 1.00 40.44 H new ATOM 0 HE2 HIS A 16 10.685 -18.581 0.799 1.00 23.44 H new ATOM 237 N ASN A 17 9.666 -15.239 -5.974 1.00 3.14 N ATOM 238 CA ASN A 17 9.299 -14.185 -6.914 1.00 11.04 C ATOM 239 C ASN A 17 7.812 -13.858 -6.810 1.00 52.30 C ATOM 240 O ASN A 17 6.961 -14.735 -6.962 1.00 63.50 O ATOM 241 CB ASN A 17 9.641 -14.606 -8.344 1.00 51.01 C ATOM 242 CG ASN A 17 11.078 -14.288 -8.712 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.811 -15.149 -9.197 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.487 -13.046 -8.481 1.00 35.03 N ATOM 0 H ASN A 17 9.614 -16.183 -6.357 1.00 3.14 H new ATOM 0 HA ASN A 17 9.869 -13.291 -6.660 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.468 -15.676 -8.456 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.970 -14.101 -9.039 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.444 -12.774 -8.707 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.845 -12.364 -8.077 1.00 35.03 H new ATOM 251 N ASP A 18 7.507 -12.592 -6.551 1.00 51.43 N ATOM 252 CA ASP A 18 6.123 -12.148 -6.429 1.00 64.53 C ATOM 253 C ASP A 18 5.721 -11.287 -7.622 1.00 73.24 C ATOM 254 O ASP A 18 6.158 -10.143 -7.751 1.00 50.11 O ATOM 255 CB ASP A 18 5.930 -11.364 -5.130 1.00 73.32 C ATOM 256 CG ASP A 18 6.106 -12.231 -3.899 1.00 14.45 C ATOM 257 OD1 ASP A 18 6.520 -13.399 -4.050 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 5.830 -11.741 -2.784 1.00 55.02 O ATOM 0 H ASP A 18 8.199 -11.854 -6.421 1.00 51.43 H new ATOM 0 HA ASP A 18 5.484 -13.031 -6.410 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.644 -10.541 -5.096 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.934 -10.922 -5.120 1.00 73.32 H new ATOM 263 N CYS A 19 4.886 -11.844 -8.493 1.00 75.22 N ATOM 264 CA CYS A 19 4.426 -11.129 -9.677 1.00 73.43 C ATOM 265 C CYS A 19 2.930 -10.843 -9.593 1.00 20.43 C ATOM 266 O CYS A 19 2.138 -11.721 -9.251 1.00 74.30 O ATOM 267 CB CYS A 19 4.732 -11.938 -10.939 1.00 30.41 C ATOM 268 SG CYS A 19 6.254 -11.428 -11.799 1.00 52.10 S ATOM 0 H CYS A 19 4.514 -12.789 -8.401 1.00 75.22 H new ATOM 0 HA CYS A 19 4.957 -10.179 -9.726 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.815 -12.991 -10.671 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.891 -11.849 -11.627 1.00 30.41 H new ATOM 273 N CYS A 20 2.550 -9.609 -9.907 1.00 50.11 N ATOM 274 CA CYS A 20 1.150 -9.206 -9.866 1.00 31.34 C ATOM 275 C CYS A 20 0.285 -10.165 -10.678 1.00 20.44 C ATOM 276 O CYS A 20 -0.900 -10.341 -10.394 1.00 3.33 O ATOM 277 CB CYS A 20 0.992 -7.781 -10.402 1.00 2.50 C ATOM 278 SG CYS A 20 1.117 -6.488 -9.125 1.00 3.24 S ATOM 0 H CYS A 20 3.193 -8.871 -10.193 1.00 50.11 H new ATOM 0 HA CYS A 20 0.819 -9.235 -8.828 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.755 -7.603 -11.160 1.00 2.50 H new ATOM 0 HB3 CYS A 20 0.025 -7.696 -10.897 1.00 2.50 H new ATOM 283 N GLY A 21 0.885 -10.783 -11.691 1.00 4.05 N ATOM 284 CA GLY A 21 0.154 -11.717 -12.528 1.00 14.51 C ATOM 285 C GLY A 21 0.475 -13.162 -12.201 1.00 60.30 C ATOM 286 O GLY A 21 1.333 -13.440 -11.363 1.00 2.41 O ATOM 0 H GLY A 21 1.864 -10.654 -11.947 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.916 -11.549 -12.406 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.390 -11.524 -13.575 1.00 14.51 H new ATOM 290 N SER A 22 -0.217 -14.084 -12.862 1.00 34.21 N ATOM 291 CA SER A 22 -0.006 -15.508 -12.633 1.00 13.24 C ATOM 292 C SER A 22 0.951 -16.089 -13.670 1.00 33.30 C ATOM 293 O SER A 22 0.833 -15.814 -14.864 1.00 11.40 O ATOM 294 CB SER A 22 -1.340 -16.257 -12.677 1.00 62.32 C ATOM 295 OG SER A 22 -1.771 -16.608 -11.374 1.00 63.51 O ATOM 0 H SER A 22 -0.929 -13.870 -13.561 1.00 34.21 H new ATOM 0 HA SER A 22 0.438 -15.630 -11.645 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.095 -15.634 -13.158 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.236 -17.157 -13.284 1.00 62.32 H new ATOM 0 HG SER A 22 -2.626 -17.084 -11.429 1.00 63.51 H new ATOM 301 N CYS A 23 1.901 -16.893 -13.204 1.00 2.02 N ATOM 302 CA CYS A 23 2.880 -17.514 -14.088 1.00 53.42 C ATOM 303 C CYS A 23 2.223 -18.573 -14.969 1.00 53.25 C ATOM 304 O CYS A 23 1.510 -19.450 -14.479 1.00 73.54 O ATOM 305 CB CYS A 23 4.010 -18.144 -13.271 1.00 75.30 C ATOM 306 SG CYS A 23 5.250 -16.951 -12.674 1.00 34.41 S ATOM 0 H CYS A 23 2.014 -17.130 -12.218 1.00 2.02 H new ATOM 0 HA CYS A 23 3.295 -16.738 -14.731 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.579 -18.663 -12.415 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.510 -18.896 -13.881 1.00 75.30 H new ATOM 311 N LEU A 24 2.468 -18.485 -16.272 1.00 23.14 N ATOM 312 CA LEU A 24 1.901 -19.436 -17.223 1.00 53.44 C ATOM 313 C LEU A 24 3.003 -20.190 -17.960 1.00 2.44 C ATOM 314 O LEU A 24 3.806 -19.594 -18.679 1.00 53.31 O ATOM 315 CB LEU A 24 1.006 -18.709 -18.227 1.00 12.13 C ATOM 316 CG LEU A 24 -0.313 -18.162 -17.677 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.073 -17.412 -18.761 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.163 -19.289 -17.111 1.00 1.12 C ATOM 0 H LEU A 24 3.055 -17.766 -16.694 1.00 23.14 H new ATOM 0 HA LEU A 24 1.302 -20.157 -16.667 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.571 -17.880 -18.653 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.780 -19.394 -19.044 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.087 -17.464 -16.871 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.008 -17.030 -18.352 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.468 -16.580 -19.120 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.288 -18.088 -19.588 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.097 -18.881 -16.724 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.380 -20.011 -17.898 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.622 -19.783 -16.304 1.00 1.12 H new ATOM 330 N CYS A 25 3.034 -21.506 -17.780 1.00 10.23 N ATOM 331 CA CYS A 25 4.034 -22.344 -18.428 1.00 73.45 C ATOM 332 C CYS A 25 3.567 -22.776 -19.815 1.00 14.21 C ATOM 333 O CYS A 25 2.458 -23.285 -19.977 1.00 1.11 O ATOM 334 CB CYS A 25 4.331 -23.578 -17.571 1.00 10.14 C ATOM 335 SG CYS A 25 4.753 -23.197 -15.841 1.00 23.30 S ATOM 0 H CYS A 25 2.377 -22.015 -17.189 1.00 10.23 H new ATOM 0 HA CYS A 25 4.946 -21.757 -18.537 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.461 -24.235 -17.585 1.00 10.14 H new ATOM 0 HB3 CYS A 25 5.155 -24.130 -18.022 1.00 10.14 H new ATOM 340 N SER A 26 4.420 -22.567 -20.813 1.00 61.13 N ATOM 341 CA SER A 26 4.094 -22.930 -22.186 1.00 53.35 C ATOM 342 C SER A 26 4.422 -24.397 -22.453 1.00 42.00 C ATOM 343 O SER A 26 5.527 -24.858 -22.169 1.00 34.25 O ATOM 344 CB SER A 26 4.857 -22.038 -23.168 1.00 42.23 C ATOM 345 OG SER A 26 4.120 -21.849 -24.363 1.00 32.23 O ATOM 0 H SER A 26 5.342 -22.148 -20.696 1.00 61.13 H new ATOM 0 HA SER A 26 3.024 -22.783 -22.330 1.00 53.35 H new ATOM 0 HB2 SER A 26 5.059 -21.072 -22.705 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.822 -22.489 -23.400 1.00 42.23 H new ATOM 0 HG SER A 26 4.628 -21.274 -24.973 1.00 32.23 H new ATOM 351 N ASN A 27 3.454 -25.123 -23.002 1.00 31.55 N ATOM 352 CA ASN A 27 3.639 -26.537 -23.307 1.00 65.22 C ATOM 353 C ASN A 27 3.463 -26.798 -24.800 1.00 62.51 C ATOM 354 O ASN A 27 3.074 -27.892 -25.208 1.00 34.41 O ATOM 355 CB ASN A 27 2.647 -27.386 -22.510 1.00 75.12 C ATOM 356 CG ASN A 27 1.223 -26.879 -22.631 1.00 35.42 C ATOM 357 OD1 ASN A 27 0.757 -26.097 -21.803 1.00 52.13 O ATOM 358 ND2 ASN A 27 0.523 -27.325 -23.669 1.00 23.40 N ATOM 0 H ASN A 27 2.534 -24.756 -23.245 1.00 31.55 H new ATOM 0 HA ASN A 27 4.654 -26.815 -23.024 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.693 -28.417 -22.859 1.00 75.12 H new ATOM 0 HB3 ASN A 27 2.940 -27.392 -21.460 1.00 75.12 H new ATOM 0 HD21 ASN A 27 -0.441 -27.019 -23.803 1.00 23.40 H new ATOM 0 HD22 ASN A 27 0.950 -27.973 -24.331 1.00 23.40 H new ATOM 365 N GLY A 28 3.755 -25.785 -25.612 1.00 2.33 N ATOM 366 CA GLY A 28 3.624 -25.926 -27.050 1.00 41.52 C ATOM 367 C GLY A 28 4.446 -27.075 -27.597 1.00 61.33 C ATOM 368 O GLY A 28 5.086 -27.819 -26.853 1.00 15.32 O ATOM 0 H GLY A 28 4.080 -24.870 -25.299 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.575 -26.081 -27.303 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.934 -24.999 -27.533 1.00 41.52 H new ATOM 372 N PRO A 29 4.435 -27.235 -28.929 1.00 41.02 N ATOM 373 CA PRO A 29 5.181 -28.301 -29.605 1.00 51.22 C ATOM 374 C PRO A 29 6.688 -28.082 -29.546 1.00 63.10 C ATOM 375 O PRO A 29 7.172 -26.968 -29.752 1.00 3.53 O ATOM 376 CB PRO A 29 4.684 -28.218 -31.051 1.00 54.41 C ATOM 377 CG PRO A 29 4.233 -26.808 -31.216 1.00 21.41 C ATOM 378 CD PRO A 29 3.695 -26.385 -29.877 1.00 14.13 C ATOM 0 HA PRO A 29 5.018 -29.272 -29.138 1.00 51.22 H new ATOM 0 HB2 PRO A 29 5.477 -28.465 -31.757 1.00 54.41 H new ATOM 0 HB3 PRO A 29 3.868 -28.918 -31.230 1.00 54.41 H new ATOM 0 HG2 PRO A 29 5.059 -26.168 -31.524 1.00 21.41 H new ATOM 0 HG3 PRO A 29 3.466 -26.731 -31.987 1.00 21.41 H new ATOM 0 HD2 PRO A 29 3.871 -25.326 -29.689 1.00 14.13 H new ATOM 0 HD3 PRO A 29 2.619 -26.547 -29.807 1.00 14.13 H new ATOM 386 N ILE A 30 7.426 -29.151 -29.263 1.00 1.03 N ATOM 387 CA ILE A 30 8.879 -29.074 -29.178 1.00 72.23 C ATOM 388 C ILE A 30 9.538 -30.053 -30.143 1.00 24.03 C ATOM 389 O ILE A 30 9.356 -31.265 -30.034 1.00 12.53 O ATOM 390 CB ILE A 30 9.375 -29.367 -27.749 1.00 62.41 C ATOM 391 CG1 ILE A 30 8.737 -30.650 -27.217 1.00 43.43 C ATOM 392 CG2 ILE A 30 9.066 -28.194 -26.831 1.00 74.31 C ATOM 393 CD1 ILE A 30 9.733 -31.616 -26.616 1.00 21.22 C ATOM 0 H ILE A 30 7.042 -30.080 -29.089 1.00 1.03 H new ATOM 0 HA ILE A 30 9.158 -28.056 -29.450 1.00 72.23 H new ATOM 0 HB ILE A 30 10.456 -29.507 -27.777 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.994 -30.391 -26.463 1.00 43.43 H new ATOM 0 HG13 ILE A 30 8.207 -31.146 -28.030 1.00 43.43 H new ATOM 0 HG21 ILE A 30 9.422 -28.416 -25.825 1.00 74.31 H new ATOM 0 HG22 ILE A 30 9.565 -27.299 -27.204 1.00 74.31 H new ATOM 0 HG23 ILE A 30 7.989 -28.026 -26.806 1.00 74.31 H new ATOM 0 HD11 ILE A 30 9.210 -32.503 -26.259 1.00 21.22 H new ATOM 0 HD12 ILE A 30 10.462 -31.905 -27.373 1.00 21.22 H new ATOM 0 HD13 ILE A 30 10.246 -31.137 -25.782 1.00 21.22 H new ATOM 405 N ALA A 31 10.305 -29.518 -31.088 1.00 23.24 N ATOM 406 CA ALA A 31 10.995 -30.344 -32.071 1.00 22.04 C ATOM 407 C ALA A 31 12.507 -30.266 -31.890 1.00 72.14 C ATOM 408 O ALA A 31 13.223 -31.236 -32.137 1.00 23.52 O ATOM 409 CB ALA A 31 10.607 -29.924 -33.480 1.00 20.13 C ATOM 0 H ALA A 31 10.464 -28.516 -31.193 1.00 23.24 H new ATOM 0 HA ALA A 31 10.690 -31.379 -31.916 1.00 22.04 H new ATOM 0 HB1 ALA A 31 11.130 -30.550 -34.203 1.00 20.13 H new ATOM 0 HB2 ALA A 31 9.531 -30.040 -33.611 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.881 -28.881 -33.637 1.00 20.13 H new ATOM 415 N ARG A 32 12.987 -29.104 -31.458 1.00 62.12 N ATOM 416 CA ARG A 32 14.414 -28.898 -31.247 1.00 71.31 C ATOM 417 C ARG A 32 14.667 -28.120 -29.959 1.00 42.31 C ATOM 418 O ARG A 32 15.017 -26.939 -29.976 1.00 65.23 O ATOM 419 CB ARG A 32 15.025 -28.151 -32.435 1.00 15.41 C ATOM 420 CG ARG A 32 14.817 -28.853 -33.767 1.00 13.51 C ATOM 421 CD ARG A 32 15.753 -30.041 -33.923 1.00 70.12 C ATOM 422 NE ARG A 32 15.738 -30.576 -35.281 1.00 12.22 N ATOM 423 CZ ARG A 32 14.723 -31.266 -35.789 1.00 14.15 C ATOM 424 NH1 ARG A 32 13.646 -31.505 -35.054 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 14.785 -31.719 -37.035 1.00 14.44 N ATOM 0 H ARG A 32 12.408 -28.291 -31.247 1.00 62.12 H new ATOM 0 HA ARG A 32 14.887 -29.876 -31.159 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.591 -27.153 -32.488 1.00 15.41 H new ATOM 0 HB3 ARG A 32 16.094 -28.025 -32.263 1.00 15.41 H new ATOM 0 HG2 ARG A 32 13.783 -29.190 -33.844 1.00 13.51 H new ATOM 0 HG3 ARG A 32 14.984 -28.148 -34.581 1.00 13.51 H new ATOM 0 HD2 ARG A 32 16.768 -29.739 -33.664 1.00 70.12 H new ATOM 0 HD3 ARG A 32 15.464 -30.824 -33.222 1.00 70.12 H new ATOM 0 HE ARG A 32 16.552 -30.411 -35.873 1.00 12.22 H new ATOM 0 HH11 ARG A 32 13.595 -31.159 -34.096 1.00 73.00 H new ATOM 0 HH12 ARG A 32 12.868 -32.035 -35.447 1.00 73.00 H new ATOM 0 HH21 ARG A 32 15.612 -31.537 -37.603 1.00 14.44 H new ATOM 0 HH22 ARG A 32 14.005 -32.249 -37.424 1.00 14.44 H new ATOM 439 N PRO A 33 14.485 -28.794 -28.814 1.00 32.23 N ATOM 440 CA PRO A 33 14.687 -28.185 -27.496 1.00 2.14 C ATOM 441 C PRO A 33 16.156 -27.900 -27.208 1.00 14.55 C ATOM 442 O PRO A 33 16.485 -27.157 -26.284 1.00 74.31 O ATOM 443 CB PRO A 33 14.148 -29.244 -26.531 1.00 35.14 C ATOM 444 CG PRO A 33 14.282 -30.532 -27.268 1.00 24.00 C ATOM 445 CD PRO A 33 14.067 -30.203 -28.719 1.00 4.22 C ATOM 0 HA PRO A 33 14.189 -27.219 -27.412 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.717 -29.259 -25.601 1.00 35.14 H new ATOM 0 HB3 PRO A 33 13.109 -29.046 -26.266 1.00 35.14 H new ATOM 0 HG2 PRO A 33 15.267 -30.972 -27.109 1.00 24.00 H new ATOM 0 HG3 PRO A 33 13.548 -31.259 -26.920 1.00 24.00 H new ATOM 0 HD2 PRO A 33 14.663 -30.844 -29.369 1.00 4.22 H new ATOM 0 HD3 PRO A 33 13.025 -30.334 -29.011 1.00 4.22 H new ATOM 453 N TRP A 34 17.036 -28.496 -28.005 1.00 33.05 N ATOM 454 CA TRP A 34 18.473 -28.305 -27.835 1.00 31.33 C ATOM 455 C TRP A 34 18.899 -26.924 -28.322 1.00 21.13 C ATOM 456 O TRP A 34 19.869 -26.353 -27.822 1.00 23.32 O ATOM 457 CB TRP A 34 19.245 -29.387 -28.593 1.00 2.20 C ATOM 458 CG TRP A 34 19.325 -30.687 -27.852 1.00 14.43 C ATOM 459 CD1 TRP A 34 18.307 -31.573 -27.640 1.00 52.20 C ATOM 460 CD2 TRP A 34 20.483 -31.246 -27.224 1.00 55.22 C ATOM 461 NE1 TRP A 34 18.764 -32.650 -26.918 1.00 22.22 N ATOM 462 CE2 TRP A 34 20.096 -32.473 -26.652 1.00 1.31 C ATOM 463 CE3 TRP A 34 21.812 -30.831 -27.092 1.00 20.21 C ATOM 464 CZ2 TRP A 34 20.989 -33.286 -25.957 1.00 51.34 C ATOM 465 CZ3 TRP A 34 22.697 -31.637 -26.403 1.00 41.34 C ATOM 466 CH2 TRP A 34 22.282 -32.854 -25.843 1.00 64.00 C ATOM 0 H TRP A 34 16.781 -29.115 -28.775 1.00 33.05 H new ATOM 0 HA TRP A 34 18.702 -28.382 -26.772 1.00 31.33 H new ATOM 0 HB2 TRP A 34 18.767 -29.556 -29.558 1.00 2.20 H new ATOM 0 HB3 TRP A 34 20.255 -29.029 -28.795 1.00 2.20 H new ATOM 0 HD1 TRP A 34 17.293 -31.446 -27.988 1.00 52.20 H new ATOM 0 HE1 TRP A 34 18.203 -33.451 -26.628 1.00 22.22 H new ATOM 0 HE3 TRP A 34 22.141 -29.896 -27.522 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 20.672 -34.223 -25.524 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 23.725 -31.325 -26.294 1.00 41.34 H new ATOM 0 HH2 TRP A 34 22.998 -33.463 -25.311 1.00 64.00 H new ATOM 477 N GLU A 35 18.169 -26.393 -29.299 1.00 40.34 N ATOM 478 CA GLU A 35 18.475 -25.080 -29.851 1.00 41.11 C ATOM 479 C GLU A 35 17.551 -24.015 -29.266 1.00 42.14 C ATOM 480 O GLU A 35 17.923 -22.848 -29.156 1.00 14.04 O ATOM 481 CB GLU A 35 18.346 -25.100 -31.377 1.00 52.12 C ATOM 482 CG GLU A 35 16.910 -25.184 -31.864 1.00 23.45 C ATOM 483 CD GLU A 35 16.800 -25.091 -33.374 1.00 60.13 C ATOM 484 OE1 GLU A 35 17.400 -24.164 -33.958 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 16.117 -25.948 -33.972 1.00 12.51 O ATOM 0 H GLU A 35 17.363 -26.852 -29.723 1.00 40.34 H new ATOM 0 HA GLU A 35 19.502 -24.833 -29.584 1.00 41.11 H new ATOM 0 HB2 GLU A 35 18.807 -24.200 -31.784 1.00 52.12 H new ATOM 0 HB3 GLU A 35 18.904 -25.950 -31.770 1.00 52.12 H new ATOM 0 HG2 GLU A 35 16.471 -26.124 -31.529 1.00 23.45 H new ATOM 0 HG3 GLU A 35 16.329 -24.381 -31.411 1.00 23.45 H new ATOM 492 N MET A 36 16.343 -24.428 -28.895 1.00 33.20 N ATOM 493 CA MET A 36 15.365 -23.510 -28.321 1.00 3.31 C ATOM 494 C MET A 36 14.511 -24.213 -27.272 1.00 44.42 C ATOM 495 O MET A 36 13.654 -25.032 -27.602 1.00 13.52 O ATOM 496 CB MET A 36 14.471 -22.932 -29.420 1.00 25.43 C ATOM 497 CG MET A 36 13.829 -23.991 -30.302 1.00 51.42 C ATOM 498 SD MET A 36 13.136 -23.306 -31.818 1.00 3.53 S ATOM 499 CE MET A 36 11.382 -23.471 -31.493 1.00 51.10 C ATOM 0 H MET A 36 16.018 -25.391 -28.981 1.00 33.20 H new ATOM 0 HA MET A 36 15.906 -22.697 -27.838 1.00 3.31 H new ATOM 0 HB2 MET A 36 13.687 -22.330 -28.960 1.00 25.43 H new ATOM 0 HB3 MET A 36 15.063 -22.262 -30.043 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.573 -24.746 -30.556 1.00 51.42 H new ATOM 0 HG3 MET A 36 13.041 -24.495 -29.742 1.00 51.42 H new ATOM 0 HE1 MET A 36 10.817 -23.089 -32.343 1.00 51.10 H new ATOM 0 HE2 MET A 36 11.138 -24.522 -31.338 1.00 51.10 H new ATOM 0 HE3 MET A 36 11.122 -22.903 -30.600 1.00 51.10 H new ATOM 509 N MET A 37 14.751 -23.888 -26.005 1.00 71.20 N ATOM 510 CA MET A 37 14.002 -24.488 -24.907 1.00 3.25 C ATOM 511 C MET A 37 12.754 -23.672 -24.591 1.00 23.34 C ATOM 512 O MET A 37 12.836 -22.599 -23.992 1.00 74.32 O ATOM 513 CB MET A 37 14.884 -24.599 -23.661 1.00 11.53 C ATOM 514 CG MET A 37 15.680 -25.891 -23.592 1.00 13.30 C ATOM 515 SD MET A 37 16.309 -26.232 -21.937 1.00 24.21 S ATOM 516 CE MET A 37 15.189 -27.526 -21.409 1.00 55.23 C ATOM 0 H MET A 37 15.458 -23.213 -25.714 1.00 71.20 H new ATOM 0 HA MET A 37 13.692 -25.487 -25.214 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.574 -23.755 -23.638 1.00 11.53 H new ATOM 0 HB3 MET A 37 14.256 -24.521 -22.774 1.00 11.53 H new ATOM 0 HG2 MET A 37 15.049 -26.719 -23.915 1.00 13.30 H new ATOM 0 HG3 MET A 37 16.516 -25.836 -24.290 1.00 13.30 H new ATOM 0 HE1 MET A 37 15.450 -27.844 -20.400 1.00 55.23 H new ATOM 0 HE2 MET A 37 14.167 -27.148 -21.417 1.00 55.23 H new ATOM 0 HE3 MET A 37 15.268 -28.375 -22.088 1.00 55.23 H new ATOM 526 N VAL A 38 11.598 -24.186 -24.997 1.00 42.54 N ATOM 527 CA VAL A 38 10.330 -23.505 -24.756 1.00 13.22 C ATOM 528 C VAL A 38 9.617 -24.088 -23.541 1.00 44.13 C ATOM 529 O VAL A 38 8.388 -24.141 -23.497 1.00 72.31 O ATOM 530 CB VAL A 38 9.400 -23.600 -25.979 1.00 4.42 C ATOM 531 CG1 VAL A 38 10.068 -22.998 -27.206 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.002 -25.046 -26.235 1.00 70.50 C ATOM 0 H VAL A 38 11.512 -25.072 -25.495 1.00 42.54 H new ATOM 0 HA VAL A 38 10.564 -22.457 -24.569 1.00 13.22 H new ATOM 0 HB VAL A 38 8.495 -23.029 -25.770 1.00 4.42 H new ATOM 0 HG11 VAL A 38 9.396 -23.074 -28.061 1.00 2.14 H new ATOM 0 HG12 VAL A 38 10.298 -21.949 -27.017 1.00 2.14 H new ATOM 0 HG13 VAL A 38 10.990 -23.539 -27.420 1.00 2.14 H new ATOM 0 HG21 VAL A 38 8.345 -25.094 -27.103 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.895 -25.641 -26.423 1.00 70.50 H new ATOM 0 HG23 VAL A 38 8.480 -25.440 -25.363 1.00 70.50 H new ATOM 542 N GLY A 39 10.395 -24.524 -22.556 1.00 31.04 N ATOM 543 CA GLY A 39 9.819 -25.097 -21.353 1.00 30.31 C ATOM 544 C GLY A 39 9.985 -24.196 -20.145 1.00 42.01 C ATOM 545 O GLY A 39 10.162 -24.675 -19.026 1.00 72.02 O ATOM 0 H GLY A 39 11.414 -24.491 -22.569 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.758 -25.288 -21.517 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.289 -26.060 -21.152 1.00 30.31 H new ATOM 549 N ASN A 40 9.927 -22.888 -20.372 1.00 11.25 N ATOM 550 CA ASN A 40 10.075 -21.918 -19.292 1.00 54.44 C ATOM 551 C ASN A 40 8.736 -21.267 -18.960 1.00 3.04 C ATOM 552 O ASN A 40 7.809 -21.277 -19.771 1.00 62.31 O ATOM 553 CB ASN A 40 11.094 -20.845 -19.679 1.00 63.10 C ATOM 554 CG ASN A 40 10.955 -20.409 -21.125 1.00 1.14 C ATOM 555 OD1 ASN A 40 9.857 -20.401 -21.680 1.00 71.25 O ATOM 556 ND2 ASN A 40 12.073 -20.046 -21.743 1.00 2.43 N ATOM 0 H ASN A 40 9.779 -22.475 -21.293 1.00 11.25 H new ATOM 0 HA ASN A 40 10.432 -22.446 -18.408 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.971 -19.979 -19.028 1.00 63.10 H new ATOM 0 HB3 ASN A 40 12.101 -21.228 -19.513 1.00 63.10 H new ATOM 0 HD21 ASN A 40 12.043 -19.745 -22.717 1.00 2.43 H new ATOM 0 HD22 ASN A 40 12.962 -20.068 -21.244 1.00 2.43 H new ATOM 563 N CYS A 41 8.641 -20.700 -17.762 1.00 51.42 N ATOM 564 CA CYS A 41 7.416 -20.044 -17.321 1.00 20.30 C ATOM 565 C CYS A 41 7.674 -18.576 -16.994 1.00 31.30 C ATOM 566 O CYS A 41 8.670 -18.237 -16.355 1.00 40.32 O ATOM 567 CB CYS A 41 6.843 -20.759 -16.095 1.00 0.44 C ATOM 568 SG CYS A 41 6.731 -22.568 -16.273 1.00 55.12 S ATOM 0 H CYS A 41 9.398 -20.682 -17.079 1.00 51.42 H new ATOM 0 HA CYS A 41 6.692 -20.095 -18.134 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.464 -20.528 -15.230 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.849 -20.363 -15.889 1.00 0.44 H new ATOM 573 N MET A 42 6.767 -17.709 -17.435 1.00 53.30 N ATOM 574 CA MET A 42 6.895 -16.278 -17.187 1.00 21.52 C ATOM 575 C MET A 42 5.603 -15.708 -16.611 1.00 20.43 C ATOM 576 O MET A 42 4.572 -16.380 -16.592 1.00 34.13 O ATOM 577 CB MET A 42 7.258 -15.546 -18.481 1.00 53.43 C ATOM 578 CG MET A 42 8.734 -15.628 -18.833 1.00 41.14 C ATOM 579 SD MET A 42 9.026 -15.618 -20.612 1.00 53.01 S ATOM 580 CE MET A 42 10.501 -16.628 -20.720 1.00 72.33 C ATOM 0 H MET A 42 5.937 -17.973 -17.965 1.00 53.30 H new ATOM 0 HA MET A 42 7.692 -16.130 -16.458 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.674 -15.964 -19.301 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.973 -14.498 -18.388 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.259 -14.788 -18.378 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.156 -16.537 -18.405 1.00 41.14 H new ATOM 0 HE1 MET A 42 10.408 -17.320 -21.557 1.00 72.33 H new ATOM 0 HE2 MET A 42 11.370 -15.988 -20.874 1.00 72.33 H new ATOM 0 HE3 MET A 42 10.625 -17.192 -19.795 1.00 72.33 H new ATOM 590 N CYS A 43 5.667 -14.466 -16.143 1.00 74.21 N ATOM 591 CA CYS A 43 4.502 -13.805 -15.565 1.00 60.30 C ATOM 592 C CYS A 43 3.469 -13.485 -16.642 1.00 73.54 C ATOM 593 O CYS A 43 3.817 -13.212 -17.791 1.00 71.21 O ATOM 594 CB CYS A 43 4.922 -12.521 -14.848 1.00 43.12 C ATOM 595 SG CYS A 43 5.996 -12.794 -13.402 1.00 54.10 S ATOM 0 H CYS A 43 6.513 -13.897 -16.153 1.00 74.21 H new ATOM 0 HA CYS A 43 4.050 -14.485 -14.843 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.441 -11.875 -15.556 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.027 -11.987 -14.527 1.00 43.12 H new ATOM 600 N GLY A 44 2.196 -13.520 -16.262 1.00 14.33 N ATOM 601 CA GLY A 44 1.132 -13.231 -17.206 1.00 44.32 C ATOM 602 C GLY A 44 -0.125 -12.727 -16.525 1.00 23.01 C ATOM 603 O GLY A 44 -0.287 -12.841 -15.310 1.00 4.13 O ATOM 0 H GLY A 44 1.882 -13.743 -15.318 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.478 -12.485 -17.922 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.898 -14.132 -17.773 1.00 44.32 H new ATOM 607 N PRO A 45 -1.043 -12.153 -17.318 1.00 71.13 N ATOM 608 CA PRO A 45 -2.307 -11.616 -16.806 1.00 61.02 C ATOM 609 C PRO A 45 -3.256 -12.716 -16.339 1.00 2.25 C ATOM 610 O PRO A 45 -3.420 -13.735 -17.010 1.00 13.31 O ATOM 611 CB PRO A 45 -2.895 -10.880 -18.012 1.00 31.32 C ATOM 612 CG PRO A 45 -2.293 -11.554 -19.197 1.00 74.25 C ATOM 613 CD PRO A 45 -0.916 -11.982 -18.775 1.00 54.25 C ATOM 0 HA PRO A 45 -2.156 -10.980 -15.934 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.983 -10.950 -18.027 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.644 -9.820 -17.990 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.891 -12.412 -19.504 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.247 -10.876 -20.050 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.616 -12.909 -19.264 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.167 -11.232 -19.028 1.00 54.25 H new ATOM 621 N LYS A 46 -3.880 -12.502 -15.186 1.00 25.15 N ATOM 622 CA LYS A 46 -4.814 -13.472 -14.629 1.00 20.42 C ATOM 623 C LYS A 46 -6.086 -13.548 -15.469 1.00 33.01 C ATOM 624 O LYS A 46 -6.837 -12.578 -15.563 1.00 11.24 O ATOM 625 CB LYS A 46 -5.166 -13.104 -13.186 1.00 1.45 C ATOM 626 CG LYS A 46 -5.661 -14.281 -12.362 1.00 72.24 C ATOM 627 CD LYS A 46 -5.383 -14.081 -10.882 1.00 12.44 C ATOM 628 CE LYS A 46 -6.494 -13.291 -10.207 1.00 44.42 C ATOM 629 NZ LYS A 46 -7.632 -14.164 -9.809 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.755 -11.664 -14.618 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.332 -14.449 -14.641 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -4.286 -12.678 -12.704 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -5.932 -12.329 -13.194 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -6.732 -14.411 -12.518 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -5.176 -15.195 -12.704 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -5.278 -15.051 -10.396 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -4.435 -13.558 -10.756 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -6.097 -12.787 -9.326 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -6.851 -12.515 -10.884 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -8.368 -13.588 -9.353 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -8.027 -14.626 -10.653 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -7.297 -14.889 -9.143 1.00 24.24 H new ATOM 643 N ALA A 47 -6.321 -14.705 -16.078 1.00 22.23 N ATOM 644 CA ALA A 47 -7.502 -14.908 -16.907 1.00 31.14 C ATOM 645 C ALA A 47 -8.641 -15.522 -16.099 1.00 12.32 C ATOM 646 O ALA A 47 -8.525 -16.640 -15.596 1.00 44.13 O ATOM 647 CB ALA A 47 -7.165 -15.788 -18.101 1.00 35.23 C ATOM 0 H ALA A 47 -5.708 -15.517 -16.013 1.00 22.23 H new ATOM 0 HA ALA A 47 -7.832 -13.935 -17.270 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.057 -15.931 -18.711 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -6.389 -15.309 -18.699 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -6.807 -16.756 -17.750 1.00 35.23 H new