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 40 ASN : amide:sc= -0.267 K(o=-0.55,f=-3.4) USER MOD Set 1.2: A 42 MET CE :methyl -159:sc= -0.284 (180deg=0) USER MOD Set 2.1: A 5 MET CE :methyl -161:sc= -0.309 (180deg=-1.62) USER MOD Set 2.2: A 15 ASN : amide:sc= -1.06 X(o=-1.3,f=-1.7) USER MOD Set 2.3: A 17 ASN : amide:sc= 0.0495 X(o=-1.3,f=-1.4) 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= -0.0442 X(o=-0.044,f=-0.01) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) 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 X(o=0,f=0) 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 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 4.439 -3.149 -5.510 1.00 43.42 N ATOM 35 CA GLU A 3 5.798 -3.480 -5.925 1.00 42.31 C ATOM 36 C GLU A 3 5.853 -4.872 -6.549 1.00 32.55 C ATOM 37 O GLU A 3 6.036 -5.870 -5.852 1.00 3.34 O ATOM 38 CB GLU A 3 6.752 -3.406 -4.731 1.00 44.03 C ATOM 39 CG GLU A 3 6.707 -2.076 -3.997 1.00 44.43 C ATOM 40 CD GLU A 3 7.577 -2.066 -2.755 1.00 14.00 C ATOM 41 OE1 GLU A 3 7.213 -2.742 -1.770 1.00 60.41 O ATOM 42 OE2 GLU A 3 8.621 -1.382 -2.768 1.00 34.25 O1- ATOM 0 HA GLU A 3 6.109 -2.752 -6.675 1.00 42.31 H new ATOM 0 HB2 GLU A 3 6.508 -4.206 -4.032 1.00 44.03 H new ATOM 0 HB3 GLU A 3 7.770 -3.586 -5.078 1.00 44.03 H new ATOM 0 HG2 GLU A 3 7.032 -1.283 -4.670 1.00 44.43 H new ATOM 0 HG3 GLU A 3 5.677 -1.855 -3.717 1.00 44.43 H new ATOM 49 N CYS A 4 5.691 -4.929 -7.866 1.00 44.43 N ATOM 50 CA CYS A 4 5.720 -6.197 -8.586 1.00 43.44 C ATOM 51 C CYS A 4 6.218 -6.000 -10.016 1.00 13.12 C ATOM 52 O CYS A 4 6.617 -4.901 -10.398 1.00 11.42 O ATOM 53 CB CYS A 4 4.328 -6.832 -8.601 1.00 71.32 C ATOM 54 SG CYS A 4 3.021 -5.739 -9.247 1.00 14.43 S ATOM 0 H CYS A 4 5.538 -4.112 -8.457 1.00 44.43 H new ATOM 0 HA CYS A 4 6.410 -6.864 -8.069 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.360 -7.739 -9.205 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.067 -7.134 -7.587 1.00 71.32 H new ATOM 59 N MET A 5 6.189 -7.073 -10.799 1.00 53.43 N ATOM 60 CA MET A 5 6.636 -7.018 -12.186 1.00 64.25 C ATOM 61 C MET A 5 5.488 -7.339 -13.139 1.00 74.04 C ATOM 62 O MET A 5 4.459 -7.876 -12.730 1.00 44.04 O ATOM 63 CB MET A 5 7.791 -7.995 -12.412 1.00 61.24 C ATOM 64 CG MET A 5 8.929 -7.832 -11.418 1.00 34.21 C ATOM 65 SD MET A 5 10.304 -8.952 -11.746 1.00 40.45 S ATOM 66 CE MET A 5 9.495 -10.540 -11.573 1.00 11.32 C ATOM 0 H MET A 5 5.861 -7.990 -10.497 1.00 53.43 H new ATOM 0 HA MET A 5 6.983 -6.005 -12.390 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.410 -9.015 -12.352 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.179 -7.859 -13.421 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.288 -6.803 -11.448 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.554 -8.009 -10.410 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.245 -11.314 -11.410 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.813 -10.510 -10.723 1.00 11.32 H new ATOM 0 HE3 MET A 5 8.934 -10.763 -12.481 1.00 11.32 H new ATOM 76 N THR A 6 5.672 -7.005 -14.413 1.00 41.24 N ATOM 77 CA THR A 6 4.652 -7.256 -15.423 1.00 50.54 C ATOM 78 C THR A 6 4.947 -8.537 -16.195 1.00 3.51 C ATOM 79 O THR A 6 5.959 -9.196 -15.959 1.00 45.04 O ATOM 80 CB THR A 6 4.546 -6.084 -16.418 1.00 32.04 C ATOM 81 OG1 THR A 6 5.810 -5.869 -17.058 1.00 72.12 O ATOM 82 CG2 THR A 6 4.108 -4.812 -15.710 1.00 74.52 C ATOM 0 H THR A 6 6.518 -6.560 -14.769 1.00 41.24 H new ATOM 0 HA THR A 6 3.704 -7.362 -14.895 1.00 50.54 H new ATOM 0 HB THR A 6 3.798 -6.339 -17.168 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.734 -5.124 -17.690 1.00 72.12 H new ATOM 0 HG21 THR A 6 4.040 -3.998 -16.432 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.133 -4.970 -15.248 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.836 -4.555 -14.941 1.00 74.52 H new ATOM 90 N ASP A 7 4.056 -8.884 -17.118 1.00 50.52 N ATOM 91 CA ASP A 7 4.221 -10.087 -17.925 1.00 45.45 C ATOM 92 C ASP A 7 5.411 -9.948 -18.870 1.00 74.12 C ATOM 93 O ASP A 7 5.758 -8.845 -19.290 1.00 42.33 O ATOM 94 CB ASP A 7 2.949 -10.368 -18.726 1.00 52.12 C ATOM 95 CG ASP A 7 2.642 -9.273 -19.728 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.264 -9.269 -20.811 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 1.781 -8.420 -19.430 1.00 31.12 O ATOM 0 H ASP A 7 3.213 -8.349 -17.326 1.00 50.52 H new ATOM 0 HA ASP A 7 4.410 -10.923 -17.252 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.056 -11.317 -19.251 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.108 -10.476 -18.041 1.00 52.12 H new ATOM 102 N GLY A 8 6.034 -11.075 -19.200 1.00 25.13 N ATOM 103 CA GLY A 8 7.180 -11.057 -20.091 1.00 32.31 C ATOM 104 C GLY A 8 8.488 -11.276 -19.358 1.00 51.44 C ATOM 105 O GLY A 8 9.495 -11.641 -19.965 1.00 71.21 O ATOM 0 H GLY A 8 5.766 -12.001 -18.866 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.058 -11.830 -20.850 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.215 -10.101 -20.613 1.00 32.31 H new ATOM 109 N THR A 9 8.476 -11.052 -18.047 1.00 2.55 N ATOM 110 CA THR A 9 9.671 -11.224 -17.231 1.00 54.50 C ATOM 111 C THR A 9 9.722 -12.620 -16.621 1.00 5.11 C ATOM 112 O THR A 9 8.774 -13.060 -15.971 1.00 64.31 O ATOM 113 CB THR A 9 9.735 -10.180 -16.102 1.00 71.32 C ATOM 114 OG1 THR A 9 9.753 -8.859 -16.655 1.00 70.11 O ATOM 115 CG2 THR A 9 10.971 -10.390 -15.239 1.00 54.00 C ATOM 0 H THR A 9 7.651 -10.751 -17.528 1.00 2.55 H new ATOM 0 HA THR A 9 10.528 -11.087 -17.891 1.00 54.50 H new ATOM 0 HB THR A 9 8.850 -10.300 -15.477 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.792 -8.201 -15.930 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.994 -9.640 -14.448 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.940 -11.385 -14.795 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.865 -10.295 -15.855 1.00 54.00 H new ATOM 123 N VAL A 10 10.838 -13.312 -16.833 1.00 35.44 N ATOM 124 CA VAL A 10 11.013 -14.659 -16.302 1.00 45.31 C ATOM 125 C VAL A 10 10.727 -14.700 -14.805 1.00 44.22 C ATOM 126 O VAL A 10 11.076 -13.778 -14.068 1.00 62.21 O ATOM 127 CB VAL A 10 12.441 -15.180 -16.554 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.614 -16.571 -15.966 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.753 -15.177 -18.043 1.00 51.34 C ATOM 0 H VAL A 10 11.633 -12.962 -17.368 1.00 35.44 H new ATOM 0 HA VAL A 10 10.302 -15.300 -16.823 1.00 45.31 H new ATOM 0 HB VAL A 10 13.146 -14.513 -16.057 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.629 -16.922 -16.154 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.435 -16.537 -14.891 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.902 -17.253 -16.430 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.765 -15.548 -18.203 1.00 51.34 H new ATOM 0 HG22 VAL A 10 12.044 -15.820 -18.565 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.673 -14.161 -18.429 1.00 51.34 H new ATOM 139 N CYS A 11 10.088 -15.778 -14.360 1.00 12.15 N ATOM 140 CA CYS A 11 9.753 -15.941 -12.951 1.00 30.32 C ATOM 141 C CYS A 11 9.822 -17.410 -12.543 1.00 10.33 C ATOM 142 O CYS A 11 9.908 -18.298 -13.392 1.00 15.02 O ATOM 143 CB CYS A 11 8.354 -15.389 -12.670 1.00 15.03 C ATOM 144 SG CYS A 11 7.002 -16.405 -13.348 1.00 63.14 S ATOM 0 H CYS A 11 9.792 -16.551 -14.956 1.00 12.15 H new ATOM 0 HA CYS A 11 10.482 -15.383 -12.363 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.221 -15.299 -11.592 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.282 -14.384 -13.085 1.00 15.03 H new ATOM 149 N TYR A 12 9.783 -17.659 -11.239 1.00 44.13 N ATOM 150 CA TYR A 12 9.843 -19.018 -10.717 1.00 0.11 C ATOM 151 C TYR A 12 9.042 -19.143 -9.425 1.00 74.21 C ATOM 152 O TYR A 12 9.122 -18.284 -8.546 1.00 1.51 O ATOM 153 CB TYR A 12 11.296 -19.428 -10.470 1.00 24.32 C ATOM 154 CG TYR A 12 11.929 -20.148 -11.639 1.00 0.02 C ATOM 155 CD1 TYR A 12 11.821 -21.527 -11.773 1.00 65.24 C ATOM 156 CD2 TYR A 12 12.634 -19.449 -12.610 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.399 -22.189 -12.839 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.215 -20.103 -13.681 1.00 2.34 C ATOM 159 CZ TYR A 12 13.094 -21.472 -13.790 1.00 4.11 C ATOM 160 OH TYR A 12 13.670 -22.127 -14.855 1.00 13.10 O ATOM 0 H TYR A 12 9.710 -16.936 -10.523 1.00 44.13 H new ATOM 0 HA TYR A 12 9.405 -19.684 -11.460 1.00 0.11 H new ATOM 0 HB2 TYR A 12 11.882 -18.538 -10.242 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.339 -20.072 -9.591 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.276 -22.091 -11.031 1.00 65.24 H new ATOM 0 HD2 TYR A 12 12.730 -18.376 -12.527 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.307 -23.261 -12.927 1.00 72.31 H new ATOM 0 HE2 TYR A 12 13.760 -19.545 -14.428 1.00 2.34 H new ATOM 0 HH TYR A 12 14.121 -21.477 -15.434 1.00 13.10 H new ATOM 170 N ILE A 13 8.268 -20.218 -9.317 1.00 52.31 N ATOM 171 CA ILE A 13 7.453 -20.456 -8.134 1.00 74.23 C ATOM 172 C ILE A 13 8.322 -20.771 -6.921 1.00 32.24 C ATOM 173 O ILE A 13 7.897 -20.602 -5.778 1.00 73.10 O ATOM 174 CB ILE A 13 6.463 -21.615 -8.355 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.571 -21.330 -9.566 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.619 -21.838 -7.109 1.00 73.53 C ATOM 177 CD1 ILE A 13 6.080 -21.947 -10.849 1.00 42.45 C ATOM 0 H ILE A 13 8.189 -20.938 -10.035 1.00 52.31 H new ATOM 0 HA ILE A 13 6.892 -19.540 -7.949 1.00 74.23 H new ATOM 0 HB ILE A 13 7.031 -22.524 -8.552 1.00 40.51 H new ATOM 0 HG12 ILE A 13 4.568 -21.706 -9.365 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.487 -20.251 -9.699 1.00 14.55 H new ATOM 0 HG21 ILE A 13 4.925 -22.660 -7.282 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.269 -22.082 -6.268 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.058 -20.931 -6.882 1.00 73.53 H new ATOM 0 HD11 ILE A 13 5.399 -21.704 -11.665 1.00 42.45 H new ATOM 0 HD12 ILE A 13 7.071 -21.553 -11.074 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.138 -23.029 -10.734 1.00 42.45 H new ATOM 189 N HIS A 14 9.544 -21.228 -7.178 1.00 72.23 N ATOM 190 CA HIS A 14 10.475 -21.563 -6.108 1.00 63.03 C ATOM 191 C HIS A 14 11.653 -20.592 -6.087 1.00 52.10 C ATOM 192 O HIS A 14 12.778 -20.971 -5.766 1.00 74.11 O ATOM 193 CB HIS A 14 10.984 -22.995 -6.276 1.00 43.14 C ATOM 194 CG HIS A 14 11.452 -23.618 -4.997 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.704 -24.177 -4.845 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.829 -23.767 -3.805 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.830 -24.645 -3.616 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.705 -24.408 -2.964 1.00 60.40 N ATOM 0 H HIS A 14 9.912 -21.374 -8.118 1.00 72.23 H new ATOM 0 HA HIS A 14 9.943 -21.482 -5.160 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.188 -23.608 -6.699 1.00 43.14 H new ATOM 0 HB3 HIS A 14 11.804 -22.998 -6.994 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.828 -23.442 -3.561 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.703 -25.137 -3.213 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.518 -24.660 -1.994 1.00 60.40 H new ATOM 206 N ASN A 15 11.384 -19.337 -6.434 1.00 40.24 N ATOM 207 CA ASN A 15 12.421 -18.312 -6.457 1.00 62.35 C ATOM 208 C ASN A 15 12.009 -17.103 -5.622 1.00 0.52 C ATOM 209 O ASN A 15 12.589 -16.023 -5.745 1.00 14.32 O ATOM 210 CB ASN A 15 12.708 -17.879 -7.896 1.00 12.34 C ATOM 211 CG ASN A 15 13.942 -17.004 -8.002 1.00 21.33 C ATOM 212 OD1 ASN A 15 13.908 -15.934 -8.608 1.00 12.12 O ATOM 213 ND2 ASN A 15 15.041 -17.458 -7.411 1.00 4.23 N ATOM 0 H ASN A 15 10.457 -19.006 -6.703 1.00 40.24 H new ATOM 0 HA ASN A 15 13.327 -18.737 -6.026 1.00 62.35 H new ATOM 0 HB2 ASN A 15 12.839 -18.764 -8.519 1.00 12.34 H new ATOM 0 HB3 ASN A 15 11.847 -17.337 -8.288 1.00 12.34 H new ATOM 0 HD21 ASN A 15 15.903 -16.913 -7.449 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.024 -18.351 -6.919 1.00 4.23 H new ATOM 220 N HIS A 16 11.004 -17.291 -4.773 1.00 21.53 N ATOM 221 CA HIS A 16 10.515 -16.216 -3.918 1.00 5.04 C ATOM 222 C HIS A 16 10.209 -14.966 -4.737 1.00 15.21 C ATOM 223 O HIS A 16 10.521 -13.849 -4.324 1.00 64.14 O ATOM 224 CB HIS A 16 11.543 -15.890 -2.834 1.00 42.54 C ATOM 225 CG HIS A 16 11.577 -16.891 -1.720 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.915 -16.710 -0.524 1.00 35.22 N ATOM 227 CD2 HIS A 16 12.199 -18.091 -1.627 1.00 2.23 C ATOM 228 CE1 HIS A 16 11.129 -17.754 0.257 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.904 -18.606 -0.389 1.00 23.44 N ATOM 0 H HIS A 16 10.513 -18.177 -4.659 1.00 21.53 H new ATOM 0 HA HIS A 16 9.593 -16.553 -3.445 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.532 -15.831 -3.289 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.323 -14.906 -2.420 1.00 42.54 H new ATOM 0 HD2 HIS A 16 12.812 -18.556 -2.385 1.00 2.23 H new ATOM 0 HE1 HIS A 16 10.737 -17.888 1.254 1.00 40.44 H new ATOM 0 HE2 HIS A 16 12.231 -19.502 -0.027 1.00 23.44 H new ATOM 237 N ASN A 17 9.596 -15.162 -5.900 1.00 3.14 N ATOM 238 CA ASN A 17 9.249 -14.050 -6.778 1.00 11.04 C ATOM 239 C ASN A 17 7.760 -13.730 -6.687 1.00 52.30 C ATOM 240 O ASN A 17 6.915 -14.615 -6.821 1.00 63.50 O ATOM 241 CB ASN A 17 9.625 -14.379 -8.224 1.00 51.01 C ATOM 242 CG ASN A 17 11.020 -13.906 -8.581 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.232 -13.297 -9.629 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.981 -14.185 -7.707 1.00 35.03 N ATOM 0 H ASN A 17 9.329 -16.080 -6.256 1.00 3.14 H new ATOM 0 HA ASN A 17 9.811 -13.174 -6.454 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.559 -15.456 -8.377 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.904 -13.917 -8.898 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.940 -13.892 -7.893 1.00 35.03 H new ATOM 0 HD22 ASN A 17 11.760 -14.692 -6.850 1.00 35.03 H new ATOM 251 N ASP A 18 7.446 -12.460 -6.460 1.00 51.43 N ATOM 252 CA ASP A 18 6.060 -12.022 -6.353 1.00 64.53 C ATOM 253 C ASP A 18 5.656 -11.191 -7.568 1.00 73.24 C ATOM 254 O ASP A 18 6.088 -10.049 -7.724 1.00 50.11 O ATOM 255 CB ASP A 18 5.856 -11.207 -5.074 1.00 73.32 C ATOM 256 CG ASP A 18 4.397 -11.116 -4.672 1.00 14.45 C ATOM 257 OD1 ASP A 18 3.917 -12.033 -3.973 1.00 55.02 O ATOM 258 OD2 ASP A 18 3.736 -10.129 -5.056 1.00 20.34 O1- ATOM 0 H ASP A 18 8.133 -11.715 -6.346 1.00 51.43 H new ATOM 0 HA ASP A 18 5.428 -12.909 -6.315 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.426 -11.661 -4.263 1.00 73.32 H new ATOM 0 HB3 ASP A 18 6.253 -10.202 -5.220 1.00 73.32 H new ATOM 263 N CYS A 19 4.828 -11.775 -8.428 1.00 75.22 N ATOM 264 CA CYS A 19 4.367 -11.090 -9.631 1.00 73.43 C ATOM 265 C CYS A 19 2.869 -10.809 -9.557 1.00 20.43 C ATOM 266 O CYS A 19 2.079 -11.683 -9.198 1.00 74.30 O ATOM 267 CB CYS A 19 4.680 -11.930 -10.871 1.00 30.41 C ATOM 268 SG CYS A 19 6.223 -11.462 -11.716 1.00 52.10 S ATOM 0 H CYS A 19 4.462 -12.720 -8.315 1.00 75.22 H new ATOM 0 HA CYS A 19 4.893 -10.138 -9.702 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.741 -12.979 -10.580 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.852 -11.842 -11.575 1.00 30.41 H new ATOM 273 N CYS A 20 2.486 -9.584 -9.899 1.00 50.11 N ATOM 274 CA CYS A 20 1.084 -9.185 -9.872 1.00 31.34 C ATOM 275 C CYS A 20 0.228 -10.152 -10.684 1.00 20.44 C ATOM 276 O CYS A 20 -0.963 -10.319 -10.419 1.00 3.33 O ATOM 277 CB CYS A 20 0.925 -7.765 -10.417 1.00 2.50 C ATOM 278 SG CYS A 20 1.032 -6.464 -9.146 1.00 3.24 S ATOM 0 H CYS A 20 3.127 -8.850 -10.198 1.00 50.11 H new ATOM 0 HA CYS A 20 0.745 -9.209 -8.836 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.694 -7.588 -11.169 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.038 -7.687 -10.922 1.00 2.50 H new ATOM 283 N GLY A 21 0.844 -10.789 -11.676 1.00 4.05 N ATOM 284 CA GLY A 21 0.124 -11.732 -12.512 1.00 14.51 C ATOM 285 C GLY A 21 0.457 -13.174 -12.181 1.00 60.30 C ATOM 286 O GLY A 21 1.318 -13.441 -11.342 1.00 2.41 O ATOM 0 H GLY A 21 1.828 -10.669 -11.915 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.948 -11.573 -12.393 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.360 -11.539 -13.558 1.00 14.51 H new ATOM 290 N SER A 22 -0.226 -14.104 -12.839 1.00 34.21 N ATOM 291 CA SER A 22 -0.001 -15.525 -12.606 1.00 13.24 C ATOM 292 C SER A 22 0.959 -16.101 -13.643 1.00 33.30 C ATOM 293 O SER A 22 0.855 -15.807 -14.834 1.00 11.40 O ATOM 294 CB SER A 22 -1.328 -16.287 -12.647 1.00 62.32 C ATOM 295 OG SER A 22 -1.779 -16.594 -11.339 1.00 63.51 O ATOM 0 H SER A 22 -0.940 -13.899 -13.538 1.00 34.21 H new ATOM 0 HA SER A 22 0.446 -15.639 -11.618 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.079 -15.689 -13.163 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.205 -17.207 -13.218 1.00 62.32 H new ATOM 0 HG SER A 22 -2.629 -17.079 -11.391 1.00 63.51 H new ATOM 301 N CYS A 23 1.896 -16.921 -13.180 1.00 2.02 N ATOM 302 CA CYS A 23 2.878 -17.539 -14.064 1.00 53.42 C ATOM 303 C CYS A 23 2.220 -18.578 -14.967 1.00 53.25 C ATOM 304 O CYS A 23 1.503 -19.462 -14.494 1.00 73.54 O ATOM 305 CB CYS A 23 3.993 -18.192 -13.245 1.00 75.30 C ATOM 306 SG CYS A 23 5.258 -17.024 -12.648 1.00 34.41 S ATOM 0 H CYS A 23 1.996 -17.173 -12.197 1.00 2.02 H new ATOM 0 HA CYS A 23 3.307 -16.758 -14.692 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.550 -18.701 -12.389 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.477 -18.956 -13.854 1.00 75.30 H new ATOM 311 N LEU A 24 2.467 -18.466 -16.266 1.00 23.14 N ATOM 312 CA LEU A 24 1.898 -19.396 -17.237 1.00 53.44 C ATOM 313 C LEU A 24 2.997 -20.177 -17.950 1.00 2.44 C ATOM 314 O LEU A 24 3.797 -19.608 -18.694 1.00 53.31 O ATOM 315 CB LEU A 24 1.049 -18.639 -18.260 1.00 12.13 C ATOM 316 CG LEU A 24 -0.279 -18.081 -17.747 1.00 65.41 C ATOM 317 CD1 LEU A 24 -0.983 -17.290 -18.839 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.171 -19.205 -17.241 1.00 1.12 C ATOM 0 H LEU A 24 3.058 -17.741 -16.673 1.00 23.14 H new ATOM 0 HA LEU A 24 1.265 -20.102 -16.700 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.640 -17.812 -18.653 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.841 -19.307 -19.096 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.071 -17.408 -16.915 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.926 -16.901 -18.456 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.349 -16.461 -19.154 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.179 -17.941 -19.691 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.111 -18.789 -16.880 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.372 -19.904 -18.053 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.670 -19.729 -16.427 1.00 1.12 H new ATOM 330 N CYS A 25 3.031 -21.485 -17.720 1.00 10.23 N ATOM 331 CA CYS A 25 4.030 -22.347 -18.341 1.00 73.45 C ATOM 332 C CYS A 25 3.570 -22.802 -19.723 1.00 14.21 C ATOM 333 O CYS A 25 2.458 -23.304 -19.885 1.00 1.11 O ATOM 334 CB CYS A 25 4.305 -23.564 -17.456 1.00 10.14 C ATOM 335 SG CYS A 25 4.672 -23.152 -15.720 1.00 23.30 S ATOM 0 H CYS A 25 2.377 -21.972 -17.107 1.00 10.23 H new ATOM 0 HA CYS A 25 4.950 -21.774 -18.454 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.439 -24.225 -17.486 1.00 10.14 H new ATOM 0 HB3 CYS A 25 5.145 -24.120 -17.872 1.00 10.14 H new ATOM 340 N SER A 26 4.435 -22.623 -20.716 1.00 61.13 N ATOM 341 CA SER A 26 4.118 -23.012 -22.086 1.00 53.35 C ATOM 342 C SER A 26 4.386 -24.498 -22.304 1.00 42.00 C ATOM 343 O SER A 26 5.520 -24.959 -22.188 1.00 34.25 O ATOM 344 CB SER A 26 4.938 -22.184 -23.076 1.00 42.23 C ATOM 345 OG SER A 26 4.232 -21.996 -24.291 1.00 32.23 O ATOM 0 H SER A 26 5.361 -22.211 -20.598 1.00 61.13 H new ATOM 0 HA SER A 26 3.058 -22.823 -22.256 1.00 53.35 H new ATOM 0 HB2 SER A 26 5.175 -21.215 -22.636 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.886 -22.684 -23.276 1.00 42.23 H new ATOM 0 HG SER A 26 4.777 -21.462 -24.907 1.00 32.23 H new ATOM 351 N ASN A 27 3.330 -25.243 -22.619 1.00 31.55 N ATOM 352 CA ASN A 27 3.450 -26.678 -22.853 1.00 65.22 C ATOM 353 C ASN A 27 3.168 -27.016 -24.313 1.00 62.51 C ATOM 354 O ASN A 27 2.725 -28.119 -24.631 1.00 34.41 O ATOM 355 CB ASN A 27 2.488 -27.446 -21.944 1.00 75.12 C ATOM 356 CG ASN A 27 3.061 -27.679 -20.560 1.00 35.42 C ATOM 357 OD1 ASN A 27 2.734 -26.966 -19.612 1.00 52.13 O ATOM 358 ND2 ASN A 27 3.923 -28.683 -20.439 1.00 23.40 N ATOM 0 H ASN A 27 2.383 -24.877 -22.718 1.00 31.55 H new ATOM 0 HA ASN A 27 4.473 -26.975 -22.621 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.553 -26.892 -21.858 1.00 75.12 H new ATOM 0 HB3 ASN A 27 2.249 -28.406 -22.401 1.00 75.12 H new ATOM 0 HD21 ASN A 27 4.343 -28.888 -19.532 1.00 23.40 H new ATOM 0 HD22 ASN A 27 4.165 -29.248 -21.253 1.00 23.40 H new ATOM 365 N GLY A 28 3.428 -26.059 -25.197 1.00 2.33 N ATOM 366 CA GLY A 28 3.196 -26.275 -26.614 1.00 41.52 C ATOM 367 C GLY A 28 3.865 -27.535 -27.125 1.00 61.33 C ATOM 368 O GLY A 28 4.618 -28.197 -26.411 1.00 15.32 O ATOM 0 H GLY A 28 3.795 -25.138 -24.958 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.123 -26.336 -26.798 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.567 -25.417 -27.175 1.00 41.52 H new ATOM 372 N PRO A 29 3.587 -27.885 -28.390 1.00 41.02 N ATOM 373 CA PRO A 29 4.157 -29.079 -29.024 1.00 51.22 C ATOM 374 C PRO A 29 5.652 -28.938 -29.287 1.00 63.10 C ATOM 375 O PRO A 29 6.112 -27.901 -29.769 1.00 3.53 O ATOM 376 CB PRO A 29 3.388 -29.180 -30.344 1.00 54.41 C ATOM 377 CG PRO A 29 2.949 -27.786 -30.634 1.00 21.41 C ATOM 378 CD PRO A 29 2.697 -27.144 -29.299 1.00 14.13 C ATOM 0 HA PRO A 29 4.063 -29.961 -28.391 1.00 51.22 H new ATOM 0 HB2 PRO A 29 4.020 -29.570 -31.142 1.00 54.41 H new ATOM 0 HB3 PRO A 29 2.535 -29.853 -30.255 1.00 54.41 H new ATOM 0 HG2 PRO A 29 3.714 -27.244 -31.189 1.00 21.41 H new ATOM 0 HG3 PRO A 29 2.047 -27.780 -31.246 1.00 21.41 H new ATOM 0 HD2 PRO A 29 2.933 -26.080 -29.314 1.00 14.13 H new ATOM 0 HD3 PRO A 29 1.653 -27.234 -29.001 1.00 14.13 H new ATOM 386 N ILE A 30 6.405 -29.986 -28.970 1.00 1.03 N ATOM 387 CA ILE A 30 7.848 -29.978 -29.174 1.00 72.23 C ATOM 388 C ILE A 30 8.271 -31.068 -30.152 1.00 24.03 C ATOM 389 O ILE A 30 8.293 -32.250 -29.809 1.00 12.53 O ATOM 390 CB ILE A 30 8.606 -30.173 -27.848 1.00 62.41 C ATOM 391 CG1 ILE A 30 8.213 -29.084 -26.847 1.00 43.43 C ATOM 392 CG2 ILE A 30 10.108 -30.162 -28.088 1.00 74.31 C ATOM 393 CD1 ILE A 30 8.885 -29.232 -25.499 1.00 21.22 C ATOM 0 H ILE A 30 6.040 -30.851 -28.571 1.00 1.03 H new ATOM 0 HA ILE A 30 8.102 -29.002 -29.588 1.00 72.23 H new ATOM 0 HB ILE A 30 8.333 -31.142 -27.430 1.00 62.41 H new ATOM 0 HG12 ILE A 30 8.465 -28.109 -27.265 1.00 43.43 H new ATOM 0 HG13 ILE A 30 7.132 -29.101 -26.709 1.00 43.43 H new ATOM 0 HG21 ILE A 30 10.629 -30.301 -27.141 1.00 74.31 H new ATOM 0 HG22 ILE A 30 10.373 -30.970 -28.770 1.00 74.31 H new ATOM 0 HG23 ILE A 30 10.400 -29.207 -28.526 1.00 74.31 H new ATOM 0 HD11 ILE A 30 8.560 -28.427 -24.840 1.00 21.22 H new ATOM 0 HD12 ILE A 30 8.613 -30.192 -25.060 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.967 -29.184 -25.625 1.00 21.22 H new ATOM 405 N ALA A 31 8.606 -30.663 -31.373 1.00 23.24 N ATOM 406 CA ALA A 31 9.032 -31.606 -32.400 1.00 22.04 C ATOM 407 C ALA A 31 10.515 -31.442 -32.715 1.00 72.14 C ATOM 408 O ALA A 31 11.188 -32.400 -33.094 1.00 23.52 O ATOM 409 CB ALA A 31 8.200 -31.423 -33.661 1.00 20.13 C ATOM 0 H ALA A 31 8.591 -29.689 -31.675 1.00 23.24 H new ATOM 0 HA ALA A 31 8.878 -32.615 -32.018 1.00 22.04 H new ATOM 0 HB1 ALA A 31 8.528 -32.133 -34.420 1.00 20.13 H new ATOM 0 HB2 ALA A 31 7.149 -31.597 -33.432 1.00 20.13 H new ATOM 0 HB3 ALA A 31 8.326 -30.407 -34.036 1.00 20.13 H new ATOM 415 N ARG A 32 11.018 -30.222 -32.556 1.00 62.12 N ATOM 416 CA ARG A 32 12.421 -29.933 -32.825 1.00 71.31 C ATOM 417 C ARG A 32 13.065 -29.215 -31.642 1.00 42.31 C ATOM 418 O ARG A 32 13.340 -28.017 -31.687 1.00 65.23 O ATOM 419 CB ARG A 32 12.554 -29.079 -34.087 1.00 15.41 C ATOM 420 CG ARG A 32 12.029 -29.757 -35.341 1.00 13.51 C ATOM 421 CD ARG A 32 11.518 -28.743 -36.351 1.00 70.12 C ATOM 422 NE ARG A 32 11.639 -29.228 -37.724 1.00 12.22 N ATOM 423 CZ ARG A 32 11.139 -28.589 -38.776 1.00 14.15 C ATOM 424 NH1 ARG A 32 10.489 -27.445 -38.614 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 11.289 -29.095 -39.993 1.00 14.44 N ATOM 0 H ARG A 32 10.474 -29.418 -32.242 1.00 62.12 H new ATOM 0 HA ARG A 32 12.938 -30.880 -32.978 1.00 71.31 H new ATOM 0 HB2 ARG A 32 12.017 -28.142 -33.939 1.00 15.41 H new ATOM 0 HB3 ARG A 32 13.604 -28.825 -34.234 1.00 15.41 H new ATOM 0 HG2 ARG A 32 12.822 -30.354 -35.792 1.00 13.51 H new ATOM 0 HG3 ARG A 32 11.225 -30.444 -35.075 1.00 13.51 H new ATOM 0 HD2 ARG A 32 10.474 -28.514 -36.138 1.00 70.12 H new ATOM 0 HD3 ARG A 32 12.076 -27.813 -36.245 1.00 70.12 H new ATOM 0 HE ARG A 32 12.134 -30.105 -37.884 1.00 12.22 H new ATOM 0 HH11 ARG A 32 10.372 -27.053 -37.680 1.00 73.00 H new ATOM 0 HH12 ARG A 32 10.106 -26.957 -39.424 1.00 73.00 H new ATOM 0 HH21 ARG A 32 11.788 -29.975 -40.121 1.00 14.44 H new ATOM 0 HH22 ARG A 32 10.905 -28.604 -40.800 1.00 14.44 H new ATOM 439 N PRO A 33 13.311 -29.966 -30.557 1.00 32.23 N ATOM 440 CA PRO A 33 13.925 -29.423 -29.342 1.00 2.14 C ATOM 441 C PRO A 33 15.392 -29.062 -29.545 1.00 14.55 C ATOM 442 O PRO A 33 15.976 -28.326 -28.750 1.00 74.31 O ATOM 443 CB PRO A 33 13.790 -30.569 -28.336 1.00 35.14 C ATOM 444 CG PRO A 33 13.717 -31.800 -29.170 1.00 24.00 C ATOM 445 CD PRO A 33 13.008 -31.401 -30.435 1.00 4.22 C ATOM 0 HA PRO A 33 13.447 -28.497 -29.022 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.642 -30.601 -27.657 1.00 35.14 H new ATOM 0 HB3 PRO A 33 12.897 -30.453 -27.722 1.00 35.14 H new ATOM 0 HG2 PRO A 33 14.714 -32.185 -29.386 1.00 24.00 H new ATOM 0 HG3 PRO A 33 13.175 -32.591 -28.652 1.00 24.00 H new ATOM 0 HD2 PRO A 33 13.373 -31.963 -31.295 1.00 4.22 H new ATOM 0 HD3 PRO A 33 11.935 -31.581 -30.368 1.00 4.22 H new ATOM 453 N TRP A 34 15.982 -29.586 -30.614 1.00 33.05 N ATOM 454 CA TRP A 34 17.382 -29.318 -30.921 1.00 31.33 C ATOM 455 C TRP A 34 17.584 -27.857 -31.314 1.00 21.13 C ATOM 456 O TRP A 34 18.663 -27.297 -31.121 1.00 23.32 O ATOM 457 CB TRP A 34 17.863 -30.232 -32.049 1.00 2.20 C ATOM 458 CG TRP A 34 18.198 -31.618 -31.587 1.00 14.43 C ATOM 459 CD1 TRP A 34 17.333 -32.545 -31.081 1.00 52.20 C ATOM 460 CD2 TRP A 34 19.491 -32.232 -31.588 1.00 55.22 C ATOM 461 NE1 TRP A 34 18.011 -33.699 -30.766 1.00 22.22 N ATOM 462 CE2 TRP A 34 19.335 -33.532 -31.069 1.00 1.31 C ATOM 463 CE3 TRP A 34 20.765 -31.811 -31.978 1.00 20.21 C ATOM 464 CZ2 TRP A 34 20.406 -34.412 -30.930 1.00 51.34 C ATOM 465 CZ3 TRP A 34 21.827 -32.684 -31.839 1.00 41.34 C ATOM 466 CH2 TRP A 34 21.643 -33.973 -31.320 1.00 64.00 C ATOM 0 H TRP A 34 15.513 -30.198 -31.282 1.00 33.05 H new ATOM 0 HA TRP A 34 17.969 -29.519 -30.025 1.00 31.33 H new ATOM 0 HB2 TRP A 34 17.090 -30.289 -32.816 1.00 2.20 H new ATOM 0 HB3 TRP A 34 18.743 -29.789 -32.516 1.00 2.20 H new ATOM 0 HD1 TRP A 34 16.272 -32.394 -30.948 1.00 52.20 H new ATOM 0 HE1 TRP A 34 17.595 -34.542 -30.371 1.00 22.22 H new ATOM 0 HE3 TRP A 34 20.917 -30.821 -32.381 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 20.266 -35.405 -30.529 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 22.816 -32.368 -32.135 1.00 41.34 H new ATOM 0 HH2 TRP A 34 22.493 -34.632 -31.226 1.00 64.00 H new ATOM 477 N GLU A 35 16.540 -27.248 -31.866 1.00 40.34 N ATOM 478 CA GLU A 35 16.604 -25.853 -32.285 1.00 41.11 C ATOM 479 C GLU A 35 15.666 -24.989 -31.448 1.00 42.14 C ATOM 480 O GLU A 35 16.000 -23.859 -31.091 1.00 14.04 O ATOM 481 CB GLU A 35 16.245 -25.726 -33.767 1.00 52.12 C ATOM 482 CG GLU A 35 17.163 -26.513 -34.686 1.00 23.45 C ATOM 483 CD GLU A 35 18.449 -25.773 -35.000 1.00 60.13 C ATOM 484 OE1 GLU A 35 19.034 -25.179 -34.070 1.00 12.51 O ATOM 485 OE2 GLU A 35 18.870 -25.788 -36.175 1.00 13.23 O1- ATOM 0 H GLU A 35 15.640 -27.698 -32.033 1.00 40.34 H new ATOM 0 HA GLU A 35 17.625 -25.502 -32.134 1.00 41.11 H new ATOM 0 HB2 GLU A 35 15.220 -26.066 -33.914 1.00 52.12 H new ATOM 0 HB3 GLU A 35 16.276 -24.674 -34.051 1.00 52.12 H new ATOM 0 HG2 GLU A 35 17.403 -27.469 -34.221 1.00 23.45 H new ATOM 0 HG3 GLU A 35 16.638 -26.733 -35.616 1.00 23.45 H new ATOM 492 N MET A 36 14.492 -25.529 -31.138 1.00 33.20 N ATOM 493 CA MET A 36 13.506 -24.807 -30.342 1.00 3.31 C ATOM 494 C MET A 36 13.292 -25.488 -28.994 1.00 44.42 C ATOM 495 O MET A 36 12.283 -26.161 -28.781 1.00 13.52 O ATOM 496 CB MET A 36 12.178 -24.716 -31.097 1.00 25.43 C ATOM 497 CG MET A 36 12.163 -23.641 -32.172 1.00 51.42 C ATOM 498 SD MET A 36 12.014 -21.978 -31.491 1.00 3.53 S ATOM 499 CE MET A 36 10.257 -21.691 -31.680 1.00 51.10 C ATOM 0 H MET A 36 14.200 -26.463 -31.425 1.00 33.20 H new ATOM 0 HA MET A 36 13.885 -23.800 -30.165 1.00 3.31 H new ATOM 0 HB2 MET A 36 11.964 -25.681 -31.556 1.00 25.43 H new ATOM 0 HB3 MET A 36 11.377 -24.517 -30.385 1.00 25.43 H new ATOM 0 HG2 MET A 36 13.079 -23.708 -32.760 1.00 51.42 H new ATOM 0 HG3 MET A 36 11.333 -23.826 -32.853 1.00 51.42 H new ATOM 0 HE1 MET A 36 10.008 -20.699 -31.302 1.00 51.10 H new ATOM 0 HE2 MET A 36 9.989 -21.756 -32.735 1.00 51.10 H new ATOM 0 HE3 MET A 36 9.703 -22.443 -31.118 1.00 51.10 H new ATOM 509 N MET A 37 14.248 -25.310 -28.088 1.00 71.20 N ATOM 510 CA MET A 37 14.162 -25.907 -26.760 1.00 3.25 C ATOM 511 C MET A 37 13.453 -24.970 -25.788 1.00 23.34 C ATOM 512 O MET A 37 14.081 -24.107 -25.173 1.00 74.32 O ATOM 513 CB MET A 37 15.560 -26.241 -26.238 1.00 11.53 C ATOM 514 CG MET A 37 15.551 -27.084 -24.972 1.00 13.30 C ATOM 515 SD MET A 37 17.187 -27.246 -24.233 1.00 24.21 S ATOM 516 CE MET A 37 17.919 -28.486 -25.298 1.00 55.23 C ATOM 0 H MET A 37 15.090 -24.758 -28.249 1.00 71.20 H new ATOM 0 HA MET A 37 13.582 -26.826 -26.838 1.00 3.25 H new ATOM 0 HB2 MET A 37 16.112 -26.772 -27.014 1.00 11.53 H new ATOM 0 HB3 MET A 37 16.097 -25.313 -26.043 1.00 11.53 H new ATOM 0 HG2 MET A 37 14.872 -26.636 -24.247 1.00 13.30 H new ATOM 0 HG3 MET A 37 15.161 -28.075 -25.203 1.00 13.30 H new ATOM 0 HE1 MET A 37 18.936 -28.695 -24.967 1.00 55.23 H new ATOM 0 HE2 MET A 37 17.328 -29.400 -25.252 1.00 55.23 H new ATOM 0 HE3 MET A 37 17.939 -28.119 -26.324 1.00 55.23 H new ATOM 526 N VAL A 38 12.142 -25.146 -25.651 1.00 42.54 N ATOM 527 CA VAL A 38 11.349 -24.317 -24.753 1.00 13.22 C ATOM 528 C VAL A 38 10.900 -25.107 -23.529 1.00 44.13 C ATOM 529 O VAL A 38 10.653 -26.310 -23.610 1.00 72.31 O ATOM 530 CB VAL A 38 10.109 -23.745 -25.464 1.00 4.42 C ATOM 531 CG1 VAL A 38 10.513 -22.665 -26.456 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.335 -24.855 -26.159 1.00 70.50 C ATOM 0 H VAL A 38 11.607 -25.856 -26.151 1.00 42.54 H new ATOM 0 HA VAL A 38 11.989 -23.493 -24.436 1.00 13.22 H new ATOM 0 HB VAL A 38 9.459 -23.293 -24.715 1.00 4.42 H new ATOM 0 HG11 VAL A 38 9.624 -22.273 -26.949 1.00 2.14 H new ATOM 0 HG12 VAL A 38 11.021 -21.858 -25.928 1.00 2.14 H new ATOM 0 HG13 VAL A 38 11.184 -23.089 -27.203 1.00 2.14 H new ATOM 0 HG21 VAL A 38 8.462 -24.433 -26.656 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.975 -25.338 -26.897 1.00 70.50 H new ATOM 0 HG23 VAL A 38 9.013 -25.590 -25.422 1.00 70.50 H new ATOM 542 N GLY A 39 10.794 -24.423 -22.394 1.00 31.04 N ATOM 543 CA GLY A 39 10.374 -25.077 -21.169 1.00 30.31 C ATOM 544 C GLY A 39 10.531 -24.186 -19.952 1.00 42.01 C ATOM 545 O GLY A 39 11.087 -24.604 -18.938 1.00 72.02 O ATOM 0 H GLY A 39 10.992 -23.427 -22.301 1.00 31.04 H new ATOM 0 HA2 GLY A 39 9.331 -25.380 -21.262 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.958 -25.986 -21.028 1.00 30.31 H new ATOM 549 N ASN A 40 10.040 -22.956 -20.055 1.00 11.25 N ATOM 550 CA ASN A 40 10.130 -22.003 -18.955 1.00 54.44 C ATOM 551 C ASN A 40 8.779 -21.344 -18.692 1.00 3.04 C ATOM 552 O ASN A 40 7.881 -21.387 -19.534 1.00 62.31 O ATOM 553 CB ASN A 40 11.180 -20.933 -19.264 1.00 63.10 C ATOM 554 CG ASN A 40 11.119 -20.463 -20.704 1.00 1.14 C ATOM 555 OD1 ASN A 40 10.042 -20.187 -21.234 1.00 71.25 O ATOM 556 ND2 ASN A 40 12.277 -20.370 -21.346 1.00 2.43 N ATOM 0 H ASN A 40 9.576 -22.596 -20.889 1.00 11.25 H new ATOM 0 HA ASN A 40 10.428 -22.548 -18.060 1.00 54.44 H new ATOM 0 HB2 ASN A 40 11.033 -20.081 -18.600 1.00 63.10 H new ATOM 0 HB3 ASN A 40 12.173 -21.332 -19.056 1.00 63.10 H new ATOM 0 HD21 ASN A 40 12.298 -20.060 -22.317 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.146 -20.609 -20.868 1.00 2.43 H new ATOM 563 N CYS A 41 8.642 -20.735 -17.519 1.00 51.42 N ATOM 564 CA CYS A 41 7.402 -20.067 -17.144 1.00 20.30 C ATOM 565 C CYS A 41 7.650 -18.594 -16.834 1.00 31.30 C ATOM 566 O CYS A 41 8.588 -18.249 -16.116 1.00 40.32 O ATOM 567 CB CYS A 41 6.772 -20.757 -15.933 1.00 0.44 C ATOM 568 SG CYS A 41 6.679 -22.570 -16.074 1.00 55.12 S ATOM 0 H CYS A 41 9.375 -20.690 -16.811 1.00 51.42 H new ATOM 0 HA CYS A 41 6.714 -20.131 -17.987 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.347 -20.502 -15.043 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.766 -20.363 -15.786 1.00 0.44 H new ATOM 573 N MET A 42 6.801 -17.729 -17.380 1.00 53.30 N ATOM 574 CA MET A 42 6.927 -16.292 -17.160 1.00 21.52 C ATOM 575 C MET A 42 5.641 -15.717 -16.576 1.00 20.43 C ATOM 576 O MET A 42 4.611 -16.391 -16.532 1.00 34.13 O ATOM 577 CB MET A 42 7.268 -15.582 -18.472 1.00 53.43 C ATOM 578 CG MET A 42 8.739 -15.670 -18.845 1.00 41.14 C ATOM 579 SD MET A 42 9.004 -15.687 -20.629 1.00 53.01 S ATOM 580 CE MET A 42 8.975 -17.447 -20.957 1.00 72.33 C ATOM 0 H MET A 42 6.019 -17.997 -17.977 1.00 53.30 H new ATOM 0 HA MET A 42 7.734 -16.128 -16.446 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.671 -16.014 -19.275 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.984 -14.533 -18.393 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.271 -14.824 -18.411 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.167 -16.573 -18.409 1.00 41.14 H new ATOM 0 HE1 MET A 42 9.480 -17.649 -21.902 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.486 -17.976 -20.152 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.942 -17.789 -21.017 1.00 72.33 H new ATOM 590 N CYS A 43 5.706 -14.468 -16.130 1.00 74.21 N ATOM 591 CA CYS A 43 4.547 -13.801 -15.547 1.00 60.30 C ATOM 592 C CYS A 43 3.523 -13.453 -16.624 1.00 73.54 C ATOM 593 O CYS A 43 3.879 -13.179 -17.769 1.00 71.21 O ATOM 594 CB CYS A 43 4.980 -12.533 -14.810 1.00 43.12 C ATOM 595 SG CYS A 43 5.959 -12.844 -13.305 1.00 54.10 S ATOM 0 H CYS A 43 6.550 -13.896 -16.161 1.00 74.21 H new ATOM 0 HA CYS A 43 4.083 -14.485 -14.836 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.565 -11.913 -15.489 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.092 -11.961 -14.541 1.00 43.12 H new ATOM 600 N GLY A 44 2.248 -13.465 -16.246 1.00 14.33 N ATOM 601 CA GLY A 44 1.191 -13.149 -17.189 1.00 44.32 C ATOM 602 C GLY A 44 -0.084 -12.702 -16.502 1.00 23.01 C ATOM 603 O GLY A 44 -0.261 -12.881 -15.298 1.00 4.13 O ATOM 0 H GLY A 44 1.928 -13.688 -15.303 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.532 -12.363 -17.862 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.982 -14.025 -17.802 1.00 44.32 H new ATOM 607 N PRO A 45 -1.000 -12.104 -17.279 1.00 71.13 N ATOM 608 CA PRO A 45 -2.281 -11.617 -16.759 1.00 61.02 C ATOM 609 C PRO A 45 -3.217 -12.755 -16.364 1.00 2.25 C ATOM 610 O PRO A 45 -3.332 -13.753 -17.075 1.00 13.31 O ATOM 611 CB PRO A 45 -2.864 -10.830 -17.935 1.00 31.32 C ATOM 612 CG PRO A 45 -2.235 -11.432 -19.144 1.00 74.25 C ATOM 613 CD PRO A 45 -0.856 -11.858 -18.723 1.00 54.25 C ATOM 0 HA PRO A 45 -2.155 -11.025 -15.852 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.950 -10.916 -17.969 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.631 -9.768 -17.855 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.814 -12.283 -19.503 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.189 -10.711 -19.960 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.533 -12.754 -19.253 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.117 -11.083 -18.927 1.00 54.25 H new ATOM 621 N LYS A 46 -3.882 -12.598 -15.224 1.00 25.15 N ATOM 622 CA LYS A 46 -4.809 -13.611 -14.734 1.00 20.42 C ATOM 623 C LYS A 46 -6.035 -13.709 -15.636 1.00 33.01 C ATOM 624 O LYS A 46 -6.573 -12.696 -16.082 1.00 11.24 O ATOM 625 CB LYS A 46 -5.242 -13.285 -13.302 1.00 1.45 C ATOM 626 CG LYS A 46 -6.117 -12.048 -13.198 1.00 72.24 C ATOM 627 CD LYS A 46 -6.271 -11.594 -11.756 1.00 12.44 C ATOM 628 CE LYS A 46 -7.093 -12.582 -10.945 1.00 44.42 C ATOM 629 NZ LYS A 46 -8.550 -12.450 -11.221 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.796 -11.779 -14.622 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.295 -14.572 -14.743 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.783 -14.138 -12.892 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.354 -13.144 -12.686 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.682 -11.243 -13.790 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -7.099 -12.259 -13.621 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -5.286 -11.480 -11.302 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -6.749 -10.615 -11.731 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -6.770 -13.597 -11.175 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -6.909 -12.422 -9.883 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -9.076 -13.141 -10.649 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -8.864 -11.489 -10.978 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -8.730 -12.628 -12.230 1.00 24.24 H new ATOM 643 N ALA A 47 -6.472 -14.936 -15.901 1.00 22.23 N ATOM 644 CA ALA A 47 -7.636 -15.166 -16.747 1.00 31.14 C ATOM 645 C ALA A 47 -8.819 -15.676 -15.929 1.00 12.32 C ATOM 646 O ALA A 47 -9.964 -15.628 -16.378 1.00 44.13 O ATOM 647 CB ALA A 47 -7.297 -16.151 -17.855 1.00 35.23 C ATOM 0 H ALA A 47 -6.037 -15.786 -15.542 1.00 22.23 H new ATOM 0 HA ALA A 47 -7.921 -14.214 -17.195 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.176 -16.313 -18.479 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -6.488 -15.748 -18.465 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -6.984 -17.098 -17.416 1.00 35.23 H new