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 22 SER OG : rot -160:sc= 0.296 USER MOD Set 1.2: A 46 LYS NZ :NH3+ 156:sc= 0.308 (180deg=0) USER MOD Set 2.1: A 15 ASN : amide:sc= -0.905 K(o=-2.1,f=-12!) USER MOD Set 2.2: A 17 ASN : amide:sc= -1.21 K(o=-2.1,f=-3) USER MOD Set 3.1: A 12 TYR OH : rot 30:sc= 0.0414 USER MOD Set 3.2: A 40 ASN : amide:sc= 0.261 K(o=0.3,f=-2.5!) USER MOD Single : A 5 MET CE :methyl -156:sc= -0.346 (180deg=-2) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.019 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0593 X(o=-0.059,f=-0.01) USER MOD Single : A 16 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.49) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00822 USER MOD Single : A 27 ASN : amide:sc= -0.14 X(o=-0.14,f=-0.14) 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 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 5.595 -3.663 -4.849 1.00 43.42 N ATOM 35 CA GLU A 3 6.491 -3.553 -5.995 1.00 42.31 C ATOM 36 C GLU A 3 6.621 -4.892 -6.715 1.00 32.55 C ATOM 37 O GLU A 3 7.454 -5.725 -6.355 1.00 3.34 O ATOM 38 CB GLU A 3 7.870 -3.066 -5.547 1.00 44.03 C ATOM 39 CG GLU A 3 8.391 -3.771 -4.306 1.00 44.43 C ATOM 40 CD GLU A 3 9.907 -3.771 -4.228 1.00 14.00 C ATOM 41 OE1 GLU A 3 10.544 -4.405 -5.094 1.00 60.41 O ATOM 42 OE2 GLU A 3 10.454 -3.137 -3.302 1.00 34.25 O1- ATOM 0 HA GLU A 3 6.065 -2.828 -6.688 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.579 -3.211 -6.362 1.00 44.03 H new ATOM 0 HB3 GLU A 3 7.822 -1.995 -5.353 1.00 44.03 H new ATOM 0 HG2 GLU A 3 7.985 -3.285 -3.419 1.00 44.43 H new ATOM 0 HG3 GLU A 3 8.030 -4.800 -4.299 1.00 44.43 H new ATOM 49 N CYS A 4 5.790 -5.095 -7.732 1.00 44.43 N ATOM 50 CA CYS A 4 5.810 -6.332 -8.502 1.00 43.44 C ATOM 51 C CYS A 4 6.299 -6.079 -9.926 1.00 13.12 C ATOM 52 O CYS A 4 6.705 -4.968 -10.265 1.00 11.42 O ATOM 53 CB CYS A 4 4.416 -6.960 -8.533 1.00 71.32 C ATOM 54 SG CYS A 4 3.116 -5.854 -9.167 1.00 14.43 S ATOM 0 H CYS A 4 5.094 -4.417 -8.042 1.00 44.43 H new ATOM 0 HA CYS A 4 6.501 -7.022 -8.017 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.447 -7.858 -9.151 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.149 -7.276 -7.525 1.00 71.32 H new ATOM 59 N MET A 5 6.254 -7.117 -10.754 1.00 53.43 N ATOM 60 CA MET A 5 6.689 -7.007 -12.141 1.00 64.25 C ATOM 61 C MET A 5 5.542 -7.315 -13.097 1.00 74.04 C ATOM 62 O MET A 5 4.524 -7.885 -12.700 1.00 44.04 O ATOM 63 CB MET A 5 7.859 -7.956 -12.408 1.00 61.24 C ATOM 64 CG MET A 5 8.981 -7.839 -11.388 1.00 34.21 C ATOM 65 SD MET A 5 10.342 -8.975 -11.719 1.00 40.45 S ATOM 66 CE MET A 5 9.523 -10.554 -11.515 1.00 11.32 C ATOM 0 H MET A 5 5.921 -8.044 -10.489 1.00 53.43 H new ATOM 0 HA MET A 5 7.016 -5.981 -12.312 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.490 -8.982 -12.414 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.260 -7.755 -13.402 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.359 -6.817 -11.385 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.583 -8.035 -10.392 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.260 -11.316 -11.264 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.788 -10.482 -10.713 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.022 -10.826 -12.444 1.00 11.32 H new ATOM 76 N THR A 6 5.710 -6.935 -14.360 1.00 41.24 N ATOM 77 CA THR A 6 4.688 -7.170 -15.372 1.00 50.54 C ATOM 78 C THR A 6 4.949 -8.468 -16.128 1.00 3.51 C ATOM 79 O THR A 6 5.942 -9.151 -15.879 1.00 45.04 O ATOM 80 CB THR A 6 4.620 -6.007 -16.381 1.00 32.04 C ATOM 81 OG1 THR A 6 5.941 -5.557 -16.700 1.00 72.12 O ATOM 82 CG2 THR A 6 3.807 -4.850 -15.819 1.00 74.52 C ATOM 0 H THR A 6 6.545 -6.463 -14.706 1.00 41.24 H new ATOM 0 HA THR A 6 3.735 -7.244 -14.847 1.00 50.54 H new ATOM 0 HB THR A 6 4.131 -6.368 -17.286 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.889 -4.819 -17.343 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.773 -4.041 -16.549 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.793 -5.188 -15.604 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.272 -4.491 -14.901 1.00 74.52 H new ATOM 90 N ASP A 7 4.053 -8.801 -17.049 1.00 50.52 N ATOM 91 CA ASP A 7 4.188 -10.017 -17.842 1.00 45.45 C ATOM 92 C ASP A 7 5.366 -9.909 -18.807 1.00 74.12 C ATOM 93 O ASP A 7 5.723 -8.817 -19.246 1.00 42.33 O ATOM 94 CB ASP A 7 2.900 -10.290 -18.620 1.00 52.12 C ATOM 95 CG ASP A 7 1.658 -9.938 -17.824 1.00 45.04 C ATOM 96 OD1 ASP A 7 1.547 -10.394 -16.667 1.00 31.12 O ATOM 97 OD2 ASP A 7 0.797 -9.208 -18.358 1.00 72.44 O1- ATOM 0 H ASP A 7 3.225 -8.246 -17.265 1.00 50.52 H new ATOM 0 HA ASP A 7 4.374 -10.847 -17.160 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.910 -9.715 -19.546 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.863 -11.343 -18.899 1.00 52.12 H new ATOM 102 N GLY A 8 5.965 -11.051 -19.131 1.00 25.13 N ATOM 103 CA GLY A 8 7.097 -11.062 -20.040 1.00 32.31 C ATOM 104 C GLY A 8 8.414 -11.284 -19.323 1.00 51.44 C ATOM 105 O GLY A 8 9.409 -11.664 -19.941 1.00 71.21 O ATOM 0 H GLY A 8 5.687 -11.968 -18.781 1.00 25.13 H new ATOM 0 HA2 GLY A 8 6.955 -11.847 -20.783 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.135 -10.115 -20.579 1.00 32.31 H new ATOM 109 N THR A 9 8.422 -11.044 -18.016 1.00 2.55 N ATOM 110 CA THR A 9 9.628 -11.217 -17.215 1.00 54.50 C ATOM 111 C THR A 9 9.686 -12.612 -16.605 1.00 5.11 C ATOM 112 O THR A 9 8.747 -13.050 -15.940 1.00 64.31 O ATOM 113 CB THR A 9 9.707 -10.171 -16.086 1.00 71.32 C ATOM 114 OG1 THR A 9 9.728 -8.851 -16.642 1.00 70.11 O ATOM 115 CG2 THR A 9 10.948 -10.388 -15.234 1.00 54.00 C ATOM 0 H THR A 9 7.607 -10.729 -17.489 1.00 2.55 H new ATOM 0 HA THR A 9 10.476 -11.081 -17.886 1.00 54.50 H new ATOM 0 HB THR A 9 8.827 -10.284 -15.453 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.777 -8.192 -15.918 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.982 -9.638 -14.444 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.915 -11.383 -14.789 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.838 -10.299 -15.858 1.00 54.00 H new ATOM 123 N VAL A 10 10.797 -13.306 -16.834 1.00 35.44 N ATOM 124 CA VAL A 10 10.978 -14.653 -16.304 1.00 45.31 C ATOM 125 C VAL A 10 10.715 -14.694 -14.803 1.00 44.22 C ATOM 126 O VAL A 10 11.096 -13.781 -14.070 1.00 62.21 O ATOM 127 CB VAL A 10 12.402 -15.176 -16.578 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.581 -16.567 -15.992 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.689 -15.178 -18.072 1.00 51.34 C ATOM 0 H VAL A 10 11.584 -12.958 -17.382 1.00 35.44 H new ATOM 0 HA VAL A 10 10.258 -15.293 -16.814 1.00 45.31 H new ATOM 0 HB VAL A 10 13.115 -14.509 -16.094 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.592 -16.920 -16.195 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.419 -16.532 -14.915 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.861 -17.248 -16.445 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.698 -15.550 -18.248 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.971 -15.822 -18.580 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.603 -14.163 -18.460 1.00 51.34 H new ATOM 139 N CYS A 11 10.061 -15.758 -14.352 1.00 12.15 N ATOM 140 CA CYS A 11 9.745 -15.919 -12.938 1.00 30.32 C ATOM 141 C CYS A 11 9.816 -17.388 -12.529 1.00 10.33 C ATOM 142 O CYS A 11 9.897 -18.277 -13.378 1.00 15.02 O ATOM 143 CB CYS A 11 8.353 -15.362 -12.638 1.00 15.03 C ATOM 144 SG CYS A 11 6.990 -16.344 -13.343 1.00 63.14 S ATOM 0 H CYS A 11 9.739 -16.523 -14.946 1.00 12.15 H new ATOM 0 HA CYS A 11 10.483 -15.363 -12.361 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.222 -15.303 -11.557 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.290 -14.344 -13.023 1.00 15.03 H new ATOM 149 N TYR A 12 9.785 -17.635 -11.224 1.00 44.13 N ATOM 150 CA TYR A 12 9.848 -18.995 -10.702 1.00 0.11 C ATOM 151 C TYR A 12 9.041 -19.122 -9.414 1.00 74.21 C ATOM 152 O TYR A 12 9.123 -18.269 -8.530 1.00 1.51 O ATOM 153 CB TYR A 12 11.301 -19.399 -10.448 1.00 24.32 C ATOM 154 CG TYR A 12 11.939 -20.127 -11.609 1.00 0.02 C ATOM 155 CD1 TYR A 12 11.840 -21.508 -11.728 1.00 65.24 C ATOM 156 CD2 TYR A 12 12.642 -19.435 -12.587 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.422 -22.177 -12.787 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.225 -20.096 -13.651 1.00 2.34 C ATOM 159 CZ TYR A 12 13.113 -21.467 -13.746 1.00 4.11 C ATOM 160 OH TYR A 12 13.695 -22.129 -14.803 1.00 13.10 O ATOM 0 H TYR A 12 9.717 -16.911 -10.508 1.00 44.13 H new ATOM 0 HA TYR A 12 9.417 -19.663 -11.447 1.00 0.11 H new ATOM 0 HB2 TYR A 12 11.884 -18.505 -10.226 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.343 -20.035 -9.564 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.299 -22.068 -10.980 1.00 65.24 H new ATOM 0 HD2 TYR A 12 12.734 -18.361 -12.514 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.336 -23.251 -12.864 1.00 72.31 H new ATOM 0 HE2 TYR A 12 13.765 -19.542 -14.404 1.00 2.34 H new ATOM 0 HH TYR A 12 13.177 -22.935 -15.009 1.00 13.10 H new ATOM 170 N ILE A 13 8.261 -20.193 -9.315 1.00 52.31 N ATOM 171 CA ILE A 13 7.440 -20.433 -8.135 1.00 74.23 C ATOM 172 C ILE A 13 8.304 -20.735 -6.916 1.00 32.24 C ATOM 173 O ILE A 13 7.872 -20.558 -5.776 1.00 73.10 O ATOM 174 CB ILE A 13 6.461 -21.603 -8.359 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.569 -21.325 -9.571 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.618 -21.832 -7.114 1.00 73.53 C ATOM 177 CD1 ILE A 13 6.083 -21.939 -10.853 1.00 42.45 C ATOM 0 H ILE A 13 8.180 -20.908 -10.038 1.00 52.31 H new ATOM 0 HA ILE A 13 6.870 -19.521 -7.956 1.00 74.23 H new ATOM 0 HB ILE A 13 7.036 -22.508 -8.556 1.00 40.51 H new ATOM 0 HG12 ILE A 13 4.568 -21.707 -9.370 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.478 -20.247 -9.705 1.00 14.55 H new ATOM 0 HG21 ILE A 13 4.932 -22.661 -7.287 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.269 -22.069 -6.272 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.049 -20.930 -6.889 1.00 73.53 H new ATOM 0 HD11 ILE A 13 5.401 -21.701 -11.669 1.00 42.45 H new ATOM 0 HD12 ILE A 13 7.071 -21.538 -11.078 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.148 -23.021 -10.738 1.00 42.45 H new ATOM 189 N HIS A 14 9.528 -21.189 -7.163 1.00 72.23 N ATOM 190 CA HIS A 14 10.455 -21.513 -6.084 1.00 63.03 C ATOM 191 C HIS A 14 11.624 -20.533 -6.060 1.00 52.10 C ATOM 192 O HIS A 14 12.750 -20.902 -5.730 1.00 74.11 O ATOM 193 CB HIS A 14 10.976 -22.942 -6.243 1.00 43.14 C ATOM 194 CG HIS A 14 11.440 -23.556 -4.959 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.636 -24.233 -4.837 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.864 -23.591 -3.734 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.773 -24.660 -3.595 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.712 -24.282 -2.905 1.00 60.40 N ATOM 0 H HIS A 14 9.901 -21.341 -8.100 1.00 72.23 H new ATOM 0 HA HIS A 14 9.917 -21.433 -5.139 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.187 -23.562 -6.669 1.00 43.14 H new ATOM 0 HB3 HIS A 14 11.801 -22.942 -6.955 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.914 -23.156 -3.460 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.610 -25.223 -3.209 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.549 -24.473 -1.916 1.00 60.40 H new ATOM 206 N ASN A 15 11.348 -19.281 -6.413 1.00 40.24 N ATOM 207 CA ASN A 15 12.377 -18.248 -6.433 1.00 62.35 C ATOM 208 C ASN A 15 11.941 -17.031 -5.624 1.00 0.52 C ATOM 209 O ASN A 15 12.487 -15.938 -5.783 1.00 14.32 O ATOM 210 CB ASN A 15 12.685 -17.834 -7.874 1.00 12.34 C ATOM 211 CG ASN A 15 13.912 -16.948 -7.971 1.00 21.33 C ATOM 212 OD1 ASN A 15 13.859 -15.852 -8.528 1.00 12.12 O ATOM 213 ND2 ASN A 15 15.027 -17.422 -7.426 1.00 4.23 N ATOM 0 H ASN A 15 10.421 -18.958 -6.689 1.00 40.24 H new ATOM 0 HA ASN A 15 13.279 -18.659 -5.980 1.00 62.35 H new ATOM 0 HB2 ASN A 15 12.836 -18.727 -8.481 1.00 12.34 H new ATOM 0 HB3 ASN A 15 11.826 -17.307 -8.289 1.00 12.34 H new ATOM 0 HD21 ASN A 15 15.885 -16.871 -7.459 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.025 -18.336 -6.974 1.00 4.23 H new ATOM 220 N HIS A 16 10.955 -17.226 -4.754 1.00 21.53 N ATOM 221 CA HIS A 16 10.446 -16.145 -3.918 1.00 5.04 C ATOM 222 C HIS A 16 10.091 -14.927 -4.764 1.00 15.21 C ATOM 223 O HIS A 16 10.183 -13.790 -4.301 1.00 64.14 O ATOM 224 CB HIS A 16 11.480 -15.762 -2.858 1.00 42.54 C ATOM 225 CG HIS A 16 10.886 -15.098 -1.655 1.00 41.41 C ATOM 226 ND1 HIS A 16 9.642 -15.419 -1.156 1.00 35.22 N ATOM 227 CD2 HIS A 16 11.374 -14.127 -0.848 1.00 2.23 C ATOM 228 CE1 HIS A 16 9.389 -14.674 -0.095 1.00 40.44 C ATOM 229 NE2 HIS A 16 10.425 -13.880 0.113 1.00 23.44 N ATOM 0 H HIS A 16 10.492 -18.124 -4.610 1.00 21.53 H new ATOM 0 HA HIS A 16 9.542 -16.496 -3.421 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.013 -16.659 -2.542 1.00 42.54 H new ATOM 0 HB3 HIS A 16 12.216 -15.094 -3.305 1.00 42.54 H new ATOM 0 HD2 HIS A 16 12.332 -13.637 -0.942 1.00 2.23 H new ATOM 0 HE1 HIS A 16 8.489 -14.708 0.501 1.00 40.44 H new ATOM 0 HE2 HIS A 16 10.506 -13.195 0.865 1.00 23.44 H new ATOM 237 N ASN A 17 9.684 -15.172 -6.005 1.00 3.14 N ATOM 238 CA ASN A 17 9.316 -14.094 -6.916 1.00 11.04 C ATOM 239 C ASN A 17 7.825 -13.783 -6.816 1.00 52.30 C ATOM 240 O ASN A 17 6.984 -14.669 -6.965 1.00 63.50 O ATOM 241 CB ASN A 17 9.675 -14.469 -8.355 1.00 51.01 C ATOM 242 CG ASN A 17 11.172 -14.466 -8.597 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.959 -14.207 -7.686 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.573 -14.753 -9.830 1.00 35.03 N ATOM 0 H ASN A 17 9.601 -16.107 -6.403 1.00 3.14 H new ATOM 0 HA ASN A 17 9.875 -13.203 -6.630 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.275 -15.458 -8.580 1.00 51.01 H new ATOM 0 HB3 ASN A 17 9.198 -13.768 -9.040 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.568 -14.765 -10.053 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.886 -14.962 -10.554 1.00 35.03 H new ATOM 251 N ASP A 18 7.506 -12.519 -6.564 1.00 51.43 N ATOM 252 CA ASP A 18 6.117 -12.089 -6.446 1.00 64.53 C ATOM 253 C ASP A 18 5.708 -11.239 -7.645 1.00 73.24 C ATOM 254 O ASP A 18 6.133 -10.092 -7.781 1.00 50.11 O ATOM 255 CB ASP A 18 5.913 -11.300 -5.152 1.00 73.32 C ATOM 256 CG ASP A 18 6.551 -11.978 -3.955 1.00 14.45 C ATOM 257 OD1 ASP A 18 5.932 -12.911 -3.402 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 7.669 -11.574 -3.571 1.00 55.02 O ATOM 0 H ASP A 18 8.190 -11.773 -6.437 1.00 51.43 H new ATOM 0 HA ASP A 18 5.488 -12.979 -6.422 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.335 -10.302 -5.268 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.846 -11.176 -4.970 1.00 73.32 H new ATOM 263 N CYS A 19 4.880 -11.810 -8.513 1.00 75.22 N ATOM 264 CA CYS A 19 4.413 -11.106 -9.702 1.00 73.43 C ATOM 265 C CYS A 19 2.913 -10.834 -9.620 1.00 20.43 C ATOM 266 O CYS A 19 2.128 -11.720 -9.284 1.00 74.30 O ATOM 267 CB CYS A 19 4.725 -11.922 -10.959 1.00 30.41 C ATOM 268 SG CYS A 19 6.247 -11.410 -11.818 1.00 52.10 S ATOM 0 H CYS A 19 4.518 -12.759 -8.416 1.00 75.22 H new ATOM 0 HA CYS A 19 4.936 -10.151 -9.756 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.811 -12.973 -10.685 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.886 -11.841 -11.650 1.00 30.41 H new ATOM 273 N CYS A 20 2.524 -9.601 -9.927 1.00 50.11 N ATOM 274 CA CYS A 20 1.121 -9.210 -9.889 1.00 31.34 C ATOM 275 C CYS A 20 0.263 -10.177 -10.700 1.00 20.44 C ATOM 276 O CYS A 20 -0.918 -10.369 -10.412 1.00 3.33 O ATOM 277 CB CYS A 20 0.951 -7.788 -10.425 1.00 2.50 C ATOM 278 SG CYS A 20 1.093 -6.491 -9.154 1.00 3.24 S ATOM 0 H CYS A 20 3.162 -8.855 -10.205 1.00 50.11 H new ATOM 0 HA CYS A 20 0.790 -9.242 -8.851 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.701 -7.610 -11.196 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.024 -7.706 -10.904 1.00 2.50 H new ATOM 283 N GLY A 21 0.867 -10.785 -11.717 1.00 4.05 N ATOM 284 CA GLY A 21 0.145 -11.725 -12.554 1.00 14.51 C ATOM 285 C GLY A 21 0.469 -13.167 -12.219 1.00 60.30 C ATOM 286 O GLY A 21 1.324 -13.439 -11.376 1.00 2.41 O ATOM 0 H GLY A 21 1.843 -10.643 -11.976 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.926 -11.560 -12.439 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.386 -11.535 -13.600 1.00 14.51 H new ATOM 290 N SER A 22 -0.216 -14.095 -12.879 1.00 34.21 N ATOM 291 CA SER A 22 -0.001 -15.518 -12.643 1.00 13.24 C ATOM 292 C SER A 22 0.962 -16.099 -13.674 1.00 33.30 C ATOM 293 O SER A 22 0.855 -15.821 -14.868 1.00 11.40 O ATOM 294 CB SER A 22 -1.332 -16.271 -12.689 1.00 62.32 C ATOM 295 OG SER A 22 -1.768 -16.616 -11.386 1.00 63.51 O ATOM 0 H SER A 22 -0.925 -13.887 -13.582 1.00 34.21 H new ATOM 0 HA SER A 22 0.440 -15.635 -11.653 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.086 -15.653 -13.177 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.222 -17.174 -13.290 1.00 62.32 H new ATOM 0 HG SER A 22 -2.421 -17.345 -11.442 1.00 63.51 H new ATOM 301 N CYS A 23 1.903 -16.911 -13.203 1.00 2.02 N ATOM 302 CA CYS A 23 2.886 -17.533 -14.080 1.00 53.42 C ATOM 303 C CYS A 23 2.232 -18.585 -14.971 1.00 53.25 C ATOM 304 O CYS A 23 1.510 -19.459 -14.490 1.00 73.54 O ATOM 305 CB CYS A 23 4.006 -18.171 -13.256 1.00 75.30 C ATOM 306 SG CYS A 23 5.252 -16.988 -12.652 1.00 34.41 S ATOM 0 H CYS A 23 2.005 -17.153 -12.217 1.00 2.02 H new ATOM 0 HA CYS A 23 3.310 -16.756 -14.716 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.566 -18.686 -12.402 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.503 -18.928 -13.863 1.00 75.30 H new ATOM 311 N LEU A 24 2.488 -18.494 -16.272 1.00 23.14 N ATOM 312 CA LEU A 24 1.926 -19.439 -17.230 1.00 53.44 C ATOM 313 C LEU A 24 3.028 -20.220 -17.938 1.00 2.44 C ATOM 314 O LEU A 24 3.838 -19.648 -18.669 1.00 53.31 O ATOM 315 CB LEU A 24 1.068 -18.700 -18.259 1.00 12.13 C ATOM 316 CG LEU A 24 -0.259 -18.136 -17.747 1.00 65.41 C ATOM 317 CD1 LEU A 24 -0.988 -17.396 -18.858 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.129 -19.250 -17.184 1.00 1.12 C ATOM 0 H LEU A 24 3.081 -17.775 -16.687 1.00 23.14 H new ATOM 0 HA LEU A 24 1.302 -20.145 -16.683 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.655 -17.878 -18.669 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.856 -19.382 -19.083 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.047 -17.428 -16.946 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.930 -17.002 -18.476 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.368 -16.573 -19.215 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.189 -18.082 -19.681 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.069 -18.831 -16.824 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.333 -19.982 -17.965 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.609 -19.736 -16.359 1.00 1.12 H new ATOM 330 N CYS A 25 3.053 -21.530 -17.717 1.00 10.23 N ATOM 331 CA CYS A 25 4.055 -22.390 -18.333 1.00 73.45 C ATOM 332 C CYS A 25 3.616 -22.823 -19.730 1.00 14.21 C ATOM 333 O CYS A 25 2.501 -23.312 -19.918 1.00 1.11 O ATOM 334 CB CYS A 25 4.305 -23.623 -17.462 1.00 10.14 C ATOM 335 SG CYS A 25 4.558 -23.246 -15.697 1.00 23.30 S ATOM 0 H CYS A 25 2.390 -22.019 -17.115 1.00 10.23 H new ATOM 0 HA CYS A 25 4.981 -21.821 -18.421 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.458 -24.302 -17.560 1.00 10.14 H new ATOM 0 HB3 CYS A 25 5.181 -24.150 -17.839 1.00 10.14 H new ATOM 340 N SER A 26 4.498 -22.638 -20.705 1.00 61.13 N ATOM 341 CA SER A 26 4.202 -23.005 -22.085 1.00 53.35 C ATOM 342 C SER A 26 4.357 -24.508 -22.293 1.00 42.00 C ATOM 343 O SER A 26 5.357 -25.101 -21.890 1.00 34.25 O ATOM 344 CB SER A 26 5.120 -22.248 -23.045 1.00 42.23 C ATOM 345 OG SER A 26 6.289 -22.997 -23.331 1.00 32.23 O ATOM 0 H SER A 26 5.425 -22.236 -20.566 1.00 61.13 H new ATOM 0 HA SER A 26 3.167 -22.732 -22.293 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.586 -22.034 -23.971 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.397 -21.289 -22.608 1.00 42.23 H new ATOM 0 HG SER A 26 6.858 -22.492 -23.948 1.00 32.23 H new ATOM 351 N ASN A 27 3.360 -25.117 -22.926 1.00 31.55 N ATOM 352 CA ASN A 27 3.384 -26.552 -23.188 1.00 65.22 C ATOM 353 C ASN A 27 3.531 -26.830 -24.681 1.00 62.51 C ATOM 354 O ASN A 27 3.084 -27.863 -25.177 1.00 34.41 O ATOM 355 CB ASN A 27 2.109 -27.210 -22.658 1.00 75.12 C ATOM 356 CG ASN A 27 0.870 -26.387 -22.951 1.00 35.42 C ATOM 357 OD1 ASN A 27 0.337 -26.420 -24.060 1.00 52.13 O ATOM 358 ND2 ASN A 27 0.403 -25.643 -21.954 1.00 23.40 N ATOM 0 H ASN A 27 2.526 -24.640 -23.267 1.00 31.55 H new ATOM 0 HA ASN A 27 4.245 -26.976 -22.671 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.000 -28.198 -23.106 1.00 75.12 H new ATOM 0 HB3 ASN A 27 2.199 -27.356 -21.582 1.00 75.12 H new ATOM 0 HD21 ASN A 27 -0.429 -25.069 -22.092 1.00 23.40 H new ATOM 0 HD22 ASN A 27 0.876 -25.646 -21.051 1.00 23.40 H new ATOM 365 N GLY A 28 4.161 -25.901 -25.392 1.00 2.33 N ATOM 366 CA GLY A 28 4.357 -26.064 -26.820 1.00 41.52 C ATOM 367 C GLY A 28 4.993 -27.394 -27.170 1.00 61.33 C ATOM 368 O GLY A 28 5.506 -28.108 -26.307 1.00 15.32 O ATOM 0 H GLY A 28 4.540 -25.037 -25.004 1.00 2.33 H new ATOM 0 HA2 GLY A 28 3.396 -25.980 -27.327 1.00 41.52 H new ATOM 0 HA3 GLY A 28 4.986 -25.255 -27.192 1.00 41.52 H new ATOM 372 N PRO A 29 4.964 -27.747 -28.463 1.00 41.02 N ATOM 373 CA PRO A 29 5.537 -29.004 -28.955 1.00 51.22 C ATOM 374 C PRO A 29 7.060 -29.012 -28.886 1.00 63.10 C ATOM 375 O PRO A 29 7.717 -28.087 -29.364 1.00 3.53 O ATOM 376 CB PRO A 29 5.067 -29.063 -30.410 1.00 54.41 C ATOM 377 CG PRO A 29 4.841 -27.641 -30.794 1.00 21.41 C ATOM 378 CD PRO A 29 4.369 -26.946 -29.547 1.00 14.13 C ATOM 0 HA PRO A 29 5.221 -29.858 -28.356 1.00 51.22 H new ATOM 0 HB2 PRO A 29 5.816 -29.531 -31.049 1.00 54.41 H new ATOM 0 HB3 PRO A 29 4.153 -29.649 -30.507 1.00 54.41 H new ATOM 0 HG2 PRO A 29 5.758 -27.188 -31.170 1.00 21.41 H new ATOM 0 HG3 PRO A 29 4.099 -27.564 -31.588 1.00 21.41 H new ATOM 0 HD2 PRO A 29 4.706 -25.910 -29.512 1.00 14.13 H new ATOM 0 HD3 PRO A 29 3.281 -26.930 -29.484 1.00 14.13 H new ATOM 386 N ILE A 30 7.615 -30.062 -28.291 1.00 1.03 N ATOM 387 CA ILE A 30 9.062 -30.190 -28.161 1.00 72.23 C ATOM 388 C ILE A 30 9.558 -31.482 -28.802 1.00 24.03 C ATOM 389 O ILE A 30 9.480 -32.554 -28.203 1.00 12.53 O ATOM 390 CB ILE A 30 9.500 -30.160 -26.685 1.00 62.41 C ATOM 391 CG1 ILE A 30 8.625 -31.100 -25.852 1.00 43.43 C ATOM 392 CG2 ILE A 30 9.432 -28.741 -26.140 1.00 74.31 C ATOM 393 CD1 ILE A 30 9.409 -31.942 -24.870 1.00 21.22 C ATOM 0 H ILE A 30 7.085 -30.837 -27.891 1.00 1.03 H new ATOM 0 HA ILE A 30 9.503 -29.338 -28.678 1.00 72.23 H new ATOM 0 HB ILE A 30 10.533 -30.503 -26.621 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.889 -30.510 -25.306 1.00 43.43 H new ATOM 0 HG13 ILE A 30 8.072 -31.758 -26.522 1.00 43.43 H new ATOM 0 HG21 ILE A 30 9.745 -28.737 -25.096 1.00 74.31 H new ATOM 0 HG22 ILE A 30 10.093 -28.097 -26.719 1.00 74.31 H new ATOM 0 HG23 ILE A 30 8.409 -28.371 -26.214 1.00 74.31 H new ATOM 0 HD11 ILE A 30 8.725 -32.584 -24.314 1.00 21.22 H new ATOM 0 HD12 ILE A 30 10.127 -32.559 -25.411 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.941 -31.291 -24.176 1.00 21.22 H new ATOM 405 N ALA A 31 10.071 -31.371 -30.023 1.00 23.24 N ATOM 406 CA ALA A 31 10.585 -32.529 -30.744 1.00 22.04 C ATOM 407 C ALA A 31 12.057 -32.766 -30.424 1.00 72.14 C ATOM 408 O ALA A 31 12.512 -33.908 -30.359 1.00 23.52 O ATOM 409 CB ALA A 31 10.390 -32.348 -32.242 1.00 20.13 C ATOM 0 H ALA A 31 10.142 -30.491 -30.534 1.00 23.24 H new ATOM 0 HA ALA A 31 10.024 -33.406 -30.420 1.00 22.04 H new ATOM 0 HB1 ALA A 31 10.778 -33.220 -32.768 1.00 20.13 H new ATOM 0 HB2 ALA A 31 9.328 -32.236 -32.460 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.924 -31.457 -32.573 1.00 20.13 H new ATOM 415 N ARG A 32 12.797 -31.680 -30.228 1.00 62.12 N ATOM 416 CA ARG A 32 14.219 -31.769 -29.918 1.00 71.31 C ATOM 417 C ARG A 32 14.603 -30.769 -28.832 1.00 42.31 C ATOM 418 O ARG A 32 15.247 -29.752 -29.090 1.00 65.23 O ATOM 419 CB ARG A 32 15.054 -31.520 -31.175 1.00 15.41 C ATOM 420 CG ARG A 32 14.796 -32.524 -32.287 1.00 13.51 C ATOM 421 CD ARG A 32 15.273 -33.916 -31.901 1.00 70.12 C ATOM 422 NE ARG A 32 15.091 -34.876 -32.987 1.00 12.22 N ATOM 423 CZ ARG A 32 15.114 -36.193 -32.815 1.00 14.15 C ATOM 424 NH1 ARG A 32 15.309 -36.703 -31.606 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 14.941 -37.003 -33.852 1.00 14.44 N ATOM 0 H ARG A 32 12.435 -30.728 -30.278 1.00 62.12 H new ATOM 0 HA ARG A 32 14.422 -32.774 -29.549 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.845 -30.517 -31.547 1.00 15.41 H new ATOM 0 HB3 ARG A 32 16.111 -31.548 -30.910 1.00 15.41 H new ATOM 0 HG2 ARG A 32 13.730 -32.553 -32.513 1.00 13.51 H new ATOM 0 HG3 ARG A 32 15.306 -32.202 -33.195 1.00 13.51 H new ATOM 0 HD2 ARG A 32 16.327 -33.875 -31.626 1.00 70.12 H new ATOM 0 HD3 ARG A 32 14.727 -34.256 -31.021 1.00 70.12 H new ATOM 0 HE ARG A 32 14.938 -34.515 -33.929 1.00 12.22 H new ATOM 0 HH11 ARG A 32 15.442 -36.084 -30.807 1.00 73.00 H new ATOM 0 HH12 ARG A 32 15.326 -37.715 -31.476 1.00 73.00 H new ATOM 0 HH21 ARG A 32 14.790 -36.615 -34.783 1.00 14.44 H new ATOM 0 HH22 ARG A 32 14.959 -38.014 -33.718 1.00 14.44 H new ATOM 439 N PRO A 33 14.198 -31.061 -27.587 1.00 32.23 N ATOM 440 CA PRO A 33 14.488 -30.199 -26.438 1.00 2.14 C ATOM 441 C PRO A 33 15.967 -30.210 -26.064 1.00 14.55 C ATOM 442 O PRO A 33 16.441 -29.330 -25.344 1.00 74.31 O ATOM 443 CB PRO A 33 13.649 -30.812 -25.314 1.00 35.14 C ATOM 444 CG PRO A 33 13.479 -32.240 -25.703 1.00 24.00 C ATOM 445 CD PRO A 33 13.426 -32.256 -27.206 1.00 4.22 C ATOM 0 HA PRO A 33 14.254 -29.154 -26.643 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.151 -30.721 -24.351 1.00 35.14 H new ATOM 0 HB3 PRO A 33 12.686 -30.310 -25.220 1.00 35.14 H new ATOM 0 HG2 PRO A 33 14.307 -32.846 -25.335 1.00 24.00 H new ATOM 0 HG3 PRO A 33 12.566 -32.655 -25.276 1.00 24.00 H new ATOM 0 HD2 PRO A 33 13.866 -33.166 -27.614 1.00 4.22 H new ATOM 0 HD3 PRO A 33 12.401 -32.206 -27.573 1.00 4.22 H new ATOM 453 N TRP A 34 16.690 -31.207 -26.559 1.00 33.05 N ATOM 454 CA TRP A 34 18.116 -31.330 -26.277 1.00 31.33 C ATOM 455 C TRP A 34 18.901 -30.206 -26.943 1.00 21.13 C ATOM 456 O TRP A 34 19.943 -29.784 -26.441 1.00 23.32 O ATOM 457 CB TRP A 34 18.636 -32.687 -26.756 1.00 2.20 C ATOM 458 CG TRP A 34 18.327 -33.809 -25.812 1.00 14.43 C ATOM 459 CD1 TRP A 34 17.090 -34.284 -25.480 1.00 52.20 C ATOM 460 CD2 TRP A 34 19.271 -34.595 -25.076 1.00 55.22 C ATOM 461 NE1 TRP A 34 17.208 -35.318 -24.583 1.00 22.22 N ATOM 462 CE2 TRP A 34 18.535 -35.529 -24.320 1.00 1.31 C ATOM 463 CE3 TRP A 34 20.665 -34.602 -24.985 1.00 20.21 C ATOM 464 CZ2 TRP A 34 19.150 -36.458 -23.483 1.00 51.34 C ATOM 465 CZ3 TRP A 34 21.273 -35.525 -24.153 1.00 41.34 C ATOM 466 CH2 TRP A 34 20.516 -36.442 -23.413 1.00 64.00 C ATOM 0 H TRP A 34 16.313 -31.942 -27.157 1.00 33.05 H new ATOM 0 HA TRP A 34 18.256 -31.256 -25.199 1.00 31.33 H new ATOM 0 HB2 TRP A 34 18.201 -32.911 -27.730 1.00 2.20 H new ATOM 0 HB3 TRP A 34 19.715 -32.626 -26.895 1.00 2.20 H new ATOM 0 HD1 TRP A 34 16.156 -33.903 -25.866 1.00 52.20 H new ATOM 0 HE1 TRP A 34 16.433 -35.843 -24.179 1.00 22.22 H new ATOM 0 HE3 TRP A 34 21.257 -33.900 -25.554 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 18.569 -37.165 -22.910 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 22.350 -35.539 -24.073 1.00 41.34 H new ATOM 0 HH2 TRP A 34 21.021 -37.151 -22.774 1.00 64.00 H new ATOM 477 N GLU A 35 18.395 -29.726 -28.073 1.00 40.34 N ATOM 478 CA GLU A 35 19.052 -28.651 -28.808 1.00 41.11 C ATOM 479 C GLU A 35 18.432 -27.299 -28.463 1.00 42.14 C ATOM 480 O GLU A 35 19.117 -26.277 -28.448 1.00 14.04 O ATOM 481 CB GLU A 35 18.957 -28.899 -30.314 1.00 52.12 C ATOM 482 CG GLU A 35 19.304 -30.321 -30.721 1.00 23.45 C ATOM 483 CD GLU A 35 19.888 -30.403 -32.117 1.00 60.13 C ATOM 484 OE1 GLU A 35 19.129 -30.212 -33.091 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 21.105 -30.659 -32.237 1.00 12.51 O ATOM 0 H GLU A 35 17.533 -30.064 -28.500 1.00 40.34 H new ATOM 0 HA GLU A 35 20.102 -28.635 -28.517 1.00 41.11 H new ATOM 0 HB2 GLU A 35 17.945 -28.672 -30.648 1.00 52.12 H new ATOM 0 HB3 GLU A 35 19.625 -28.209 -30.830 1.00 52.12 H new ATOM 0 HG2 GLU A 35 20.017 -30.735 -30.008 1.00 23.45 H new ATOM 0 HG3 GLU A 35 18.407 -30.938 -30.670 1.00 23.45 H new ATOM 492 N MET A 36 17.133 -27.304 -28.188 1.00 33.20 N ATOM 493 CA MET A 36 16.420 -26.079 -27.844 1.00 3.31 C ATOM 494 C MET A 36 15.577 -26.276 -26.587 1.00 44.42 C ATOM 495 O MET A 36 14.430 -26.714 -26.661 1.00 13.52 O ATOM 496 CB MET A 36 15.528 -25.638 -29.006 1.00 25.43 C ATOM 497 CG MET A 36 16.264 -24.834 -30.065 1.00 51.42 C ATOM 498 SD MET A 36 15.157 -23.798 -31.043 1.00 3.53 S ATOM 499 CE MET A 36 15.271 -24.598 -32.641 1.00 51.10 C ATOM 0 H MET A 36 16.552 -28.142 -28.196 1.00 33.20 H new ATOM 0 HA MET A 36 17.158 -25.302 -27.648 1.00 3.31 H new ATOM 0 HB2 MET A 36 15.089 -26.520 -29.471 1.00 25.43 H new ATOM 0 HB3 MET A 36 14.705 -25.041 -28.615 1.00 25.43 H new ATOM 0 HG2 MET A 36 17.013 -24.205 -29.583 1.00 51.42 H new ATOM 0 HG3 MET A 36 16.798 -25.515 -30.727 1.00 51.42 H new ATOM 0 HE1 MET A 36 14.640 -24.072 -33.357 1.00 51.10 H new ATOM 0 HE2 MET A 36 16.305 -24.578 -32.985 1.00 51.10 H new ATOM 0 HE3 MET A 36 14.938 -25.632 -32.555 1.00 51.10 H new ATOM 509 N MET A 37 16.156 -25.948 -25.436 1.00 71.20 N ATOM 510 CA MET A 37 15.456 -26.089 -24.164 1.00 3.25 C ATOM 511 C MET A 37 14.496 -24.924 -23.941 1.00 23.34 C ATOM 512 O MET A 37 14.850 -23.927 -23.312 1.00 74.32 O ATOM 513 CB MET A 37 16.460 -26.165 -23.012 1.00 11.53 C ATOM 514 CG MET A 37 15.830 -26.540 -21.680 1.00 13.30 C ATOM 515 SD MET A 37 17.048 -27.049 -20.454 1.00 24.21 S ATOM 516 CE MET A 37 16.854 -28.829 -20.502 1.00 55.23 C ATOM 0 H MET A 37 17.106 -25.584 -25.358 1.00 71.20 H new ATOM 0 HA MET A 37 14.878 -27.013 -24.195 1.00 3.25 H new ATOM 0 HB2 MET A 37 17.229 -26.896 -23.259 1.00 11.53 H new ATOM 0 HB3 MET A 37 16.958 -25.201 -22.910 1.00 11.53 H new ATOM 0 HG2 MET A 37 15.268 -25.689 -21.296 1.00 13.30 H new ATOM 0 HG3 MET A 37 15.117 -27.349 -21.835 1.00 13.30 H new ATOM 0 HE1 MET A 37 17.543 -29.289 -19.794 1.00 55.23 H new ATOM 0 HE2 MET A 37 15.830 -29.091 -20.234 1.00 55.23 H new ATOM 0 HE3 MET A 37 17.070 -29.192 -21.507 1.00 55.23 H new ATOM 526 N VAL A 38 13.279 -25.059 -24.459 1.00 42.54 N ATOM 527 CA VAL A 38 12.268 -24.019 -24.316 1.00 13.22 C ATOM 528 C VAL A 38 11.173 -24.447 -23.344 1.00 44.13 C ATOM 529 O VAL A 38 10.029 -24.666 -23.740 1.00 72.31 O ATOM 530 CB VAL A 38 11.627 -23.668 -25.672 1.00 4.42 C ATOM 531 CG1 VAL A 38 12.598 -22.873 -26.531 1.00 2.14 C ATOM 532 CG2 VAL A 38 11.176 -24.930 -26.390 1.00 70.50 C ATOM 0 H VAL A 38 12.970 -25.879 -24.981 1.00 42.54 H new ATOM 0 HA VAL A 38 12.775 -23.137 -23.923 1.00 13.22 H new ATOM 0 HB VAL A 38 10.749 -23.048 -25.490 1.00 4.42 H new ATOM 0 HG11 VAL A 38 12.128 -22.634 -27.485 1.00 2.14 H new ATOM 0 HG12 VAL A 38 12.866 -21.950 -26.017 1.00 2.14 H new ATOM 0 HG13 VAL A 38 13.496 -23.465 -26.707 1.00 2.14 H new ATOM 0 HG21 VAL A 38 10.725 -24.663 -27.346 1.00 70.50 H new ATOM 0 HG22 VAL A 38 12.036 -25.578 -26.562 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.443 -25.455 -25.777 1.00 70.50 H new ATOM 542 N GLY A 39 11.533 -24.564 -22.070 1.00 31.04 N ATOM 543 CA GLY A 39 10.570 -24.966 -21.061 1.00 30.31 C ATOM 544 C GLY A 39 10.670 -24.133 -19.799 1.00 42.01 C ATOM 545 O GLY A 39 11.237 -24.573 -18.800 1.00 72.02 O ATOM 0 H GLY A 39 12.474 -24.388 -21.718 1.00 31.04 H new ATOM 0 HA2 GLY A 39 9.563 -24.881 -21.470 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.725 -26.016 -20.813 1.00 30.31 H new ATOM 549 N ASN A 40 10.120 -22.924 -19.845 1.00 11.25 N ATOM 550 CA ASN A 40 10.153 -22.025 -18.696 1.00 54.44 C ATOM 551 C ASN A 40 8.794 -21.365 -18.485 1.00 3.04 C ATOM 552 O ASN A 40 7.921 -21.420 -19.351 1.00 62.31 O ATOM 553 CB ASN A 40 11.228 -20.954 -18.891 1.00 63.10 C ATOM 554 CG ASN A 40 11.870 -20.536 -17.583 1.00 1.14 C ATOM 555 OD1 ASN A 40 11.239 -19.886 -16.748 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.131 -20.907 -17.398 1.00 2.43 N ATOM 0 H ASN A 40 9.646 -22.544 -20.665 1.00 11.25 H new ATOM 0 HA ASN A 40 10.393 -22.614 -17.811 1.00 54.44 H new ATOM 0 HB2 ASN A 40 11.996 -21.333 -19.565 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.785 -20.081 -19.371 1.00 63.10 H new ATOM 0 HD21 ASN A 40 13.616 -20.654 -16.537 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.615 -21.445 -18.117 1.00 2.43 H new ATOM 563 N CYS A 41 8.621 -20.739 -17.324 1.00 51.42 N ATOM 564 CA CYS A 41 7.370 -20.067 -16.997 1.00 20.30 C ATOM 565 C CYS A 41 7.601 -18.581 -16.740 1.00 31.30 C ATOM 566 O CYS A 41 8.501 -18.203 -15.990 1.00 40.32 O ATOM 567 CB CYS A 41 6.726 -20.714 -15.769 1.00 0.44 C ATOM 568 SG CYS A 41 6.502 -22.516 -15.909 1.00 55.12 S ATOM 0 H CYS A 41 9.332 -20.684 -16.595 1.00 51.42 H new ATOM 0 HA CYS A 41 6.698 -20.170 -17.849 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.342 -20.502 -14.895 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.755 -20.250 -15.595 1.00 0.44 H new ATOM 573 N MET A 42 6.782 -17.744 -17.367 1.00 53.30 N ATOM 574 CA MET A 42 6.896 -16.298 -17.206 1.00 21.52 C ATOM 575 C MET A 42 5.613 -15.713 -16.624 1.00 20.43 C ATOM 576 O MET A 42 4.579 -16.380 -16.580 1.00 34.13 O ATOM 577 CB MET A 42 7.210 -15.637 -18.548 1.00 53.43 C ATOM 578 CG MET A 42 8.591 -15.974 -19.084 1.00 41.14 C ATOM 579 SD MET A 42 8.574 -17.378 -20.216 1.00 53.01 S ATOM 580 CE MET A 42 10.081 -17.088 -21.139 1.00 72.33 C ATOM 0 H MET A 42 6.032 -18.041 -17.991 1.00 53.30 H new ATOM 0 HA MET A 42 7.712 -16.098 -16.512 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.461 -15.944 -19.278 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.126 -14.556 -18.439 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.000 -15.104 -19.597 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.257 -16.193 -18.249 1.00 41.14 H new ATOM 0 HE1 MET A 42 10.210 -17.876 -21.881 1.00 72.33 H new ATOM 0 HE2 MET A 42 10.020 -16.123 -21.641 1.00 72.33 H new ATOM 0 HE3 MET A 42 10.931 -17.089 -20.457 1.00 72.33 H new ATOM 590 N CYS A 43 5.687 -14.463 -16.179 1.00 74.21 N ATOM 591 CA CYS A 43 4.532 -13.788 -15.599 1.00 60.30 C ATOM 592 C CYS A 43 3.498 -13.461 -16.672 1.00 73.54 C ATOM 593 O CYS A 43 3.845 -13.175 -17.817 1.00 71.21 O ATOM 594 CB CYS A 43 4.968 -12.505 -14.888 1.00 43.12 C ATOM 595 SG CYS A 43 6.000 -12.787 -13.413 1.00 54.10 S ATOM 0 H CYS A 43 6.535 -13.897 -16.209 1.00 74.21 H new ATOM 0 HA CYS A 43 4.076 -14.461 -14.873 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.521 -11.882 -15.591 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.080 -11.945 -14.595 1.00 43.12 H new ATOM 600 N GLY A 44 2.224 -13.507 -16.293 1.00 14.33 N ATOM 601 CA GLY A 44 1.158 -13.213 -17.234 1.00 44.32 C ATOM 602 C GLY A 44 -0.105 -12.733 -16.548 1.00 23.01 C ATOM 603 O GLY A 44 -0.268 -12.867 -15.335 1.00 4.13 O ATOM 0 H GLY A 44 1.911 -13.743 -15.351 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.498 -12.452 -17.937 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.934 -14.107 -17.816 1.00 44.32 H new ATOM 607 N PRO A 45 -1.026 -12.155 -17.333 1.00 71.13 N ATOM 608 CA PRO A 45 -2.297 -11.640 -16.815 1.00 61.02 C ATOM 609 C PRO A 45 -3.235 -12.756 -16.367 1.00 2.25 C ATOM 610 O PRO A 45 -3.380 -13.771 -17.049 1.00 13.31 O ATOM 611 CB PRO A 45 -2.890 -10.891 -18.011 1.00 31.32 C ATOM 612 CG PRO A 45 -2.280 -11.541 -19.205 1.00 74.25 C ATOM 613 CD PRO A 45 -0.898 -11.962 -18.787 1.00 54.25 C ATOM 0 HA PRO A 45 -2.155 -11.017 -15.932 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.977 -10.971 -18.029 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.649 -9.829 -17.972 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.869 -12.400 -19.525 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.239 -10.850 -20.047 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.588 -12.879 -19.288 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.156 -11.201 -19.028 1.00 54.25 H new ATOM 621 N LYS A 46 -3.872 -12.561 -15.217 1.00 25.15 N ATOM 622 CA LYS A 46 -4.798 -13.549 -14.678 1.00 20.42 C ATOM 623 C LYS A 46 -6.079 -13.602 -15.503 1.00 33.01 C ATOM 624 O LYS A 46 -6.665 -12.568 -15.823 1.00 11.24 O ATOM 625 CB LYS A 46 -5.131 -13.225 -13.220 1.00 1.45 C ATOM 626 CG LYS A 46 -5.676 -14.409 -12.441 1.00 72.24 C ATOM 627 CD LYS A 46 -5.590 -14.180 -10.943 1.00 12.44 C ATOM 628 CE LYS A 46 -4.248 -14.629 -10.386 1.00 44.42 C ATOM 629 NZ LYS A 46 -4.271 -16.058 -9.968 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.763 -11.727 -14.640 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.316 -14.525 -14.726 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -4.232 -12.858 -12.724 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -5.862 -12.417 -13.194 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -6.714 -14.585 -12.724 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -5.117 -15.307 -12.705 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -5.739 -13.122 -10.727 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -6.392 -14.724 -10.444 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -3.475 -14.484 -11.140 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -3.982 -14.005 -9.533 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -3.304 -16.440 -9.984 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -4.657 -16.132 -9.005 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -4.869 -16.602 -10.623 1.00 24.24 H new ATOM 643 N ALA A 47 -6.509 -14.812 -15.845 1.00 22.23 N ATOM 644 CA ALA A 47 -7.723 -14.998 -16.630 1.00 31.14 C ATOM 645 C ALA A 47 -8.519 -16.200 -16.133 1.00 12.32 C ATOM 646 O ALA A 47 -8.034 -17.332 -16.157 1.00 44.13 O ATOM 647 CB ALA A 47 -7.378 -15.163 -18.103 1.00 35.23 C ATOM 0 H ALA A 47 -6.034 -15.678 -15.591 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.344 -14.110 -16.511 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.294 -15.301 -18.678 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -6.858 -14.273 -18.457 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -6.735 -16.034 -18.231 1.00 35.23 H new