USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TRP N :NH3+ -176:sc= -0.233 (180deg=-0.252) USER MOD Single : A 6 SER OG : rot -57:sc= 0.248 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.03 USER MOD Single : A 13 ASN : amide:sc= 0.0683 X(o=0.068,f=-0.12) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.797 K(o=-0.8,f=-2.1!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.4 X(o=-0.4,f=-0.74) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0904 USER MOD Single : A 35 ASN : amide:sc= -0.582 K(o=-0.58,f=-0.0069) USER MOD Single : A 37 ASN : amide:sc= -0.424 K(o=-0.42,f=0.64) USER MOD Single : A 39 ASN : amide:sc= 0.025 X(o=0.025,f=-0.052) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 109:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.323 -0.398 0.899 1.00 35.14 N ATOM 2 CA TRP A 1 2.955 -0.322 -0.413 1.00 3.24 C ATOM 3 C TRP A 1 3.643 1.025 -0.608 1.00 15.10 C ATOM 4 O TRP A 1 2.996 2.071 -0.588 1.00 13.44 O ATOM 5 CB TRP A 1 1.919 -0.544 -1.515 1.00 71.32 C ATOM 6 CG TRP A 1 2.048 -1.875 -2.192 1.00 33.53 C ATOM 7 CD1 TRP A 1 2.273 -3.081 -1.592 1.00 20.45 C ATOM 8 CD2 TRP A 1 1.961 -2.135 -3.597 1.00 54.51 C ATOM 9 NE1 TRP A 1 2.331 -4.075 -2.539 1.00 44.53 N ATOM 10 CE2 TRP A 1 2.142 -3.520 -3.777 1.00 52.23 C ATOM 11 CE3 TRP A 1 1.745 -1.332 -4.720 1.00 42.24 C ATOM 12 CZ2 TRP A 1 2.115 -4.116 -5.035 1.00 61.21 C ATOM 13 CZ3 TRP A 1 1.719 -1.925 -5.968 1.00 63.21 C ATOM 14 CH2 TRP A 1 1.902 -3.306 -6.117 1.00 65.35 C ATOM 0 H1 TRP A 1 1.920 -1.347 1.036 1.00 35.14 H new ATOM 0 H2 TRP A 1 3.032 -0.213 1.637 1.00 35.14 H new ATOM 0 H3 TRP A 1 1.566 0.312 0.961 1.00 35.14 H new ATOM 0 HA TRP A 1 3.710 -1.106 -0.471 1.00 3.24 H new ATOM 0 HB2 TRP A 1 0.920 -0.457 -1.088 1.00 71.32 H new ATOM 0 HB3 TRP A 1 2.017 0.246 -2.260 1.00 71.32 H new ATOM 0 HD1 TRP A 1 2.388 -3.231 -0.529 1.00 20.45 H new ATOM 0 HE1 TRP A 1 2.489 -5.065 -2.351 1.00 44.53 H new ATOM 0 HE3 TRP A 1 1.601 -0.267 -4.615 1.00 42.24 H new ATOM 0 HZ2 TRP A 1 2.257 -5.180 -5.153 1.00 61.21 H new ATOM 0 HZ3 TRP A 1 1.555 -1.314 -6.843 1.00 63.21 H new ATOM 0 HH2 TRP A 1 1.874 -3.740 -7.106 1.00 65.35 H new ATOM 25 N GLY A 2 4.958 0.992 -0.798 1.00 22.33 N ATOM 26 CA GLY A 2 5.711 2.217 -0.994 1.00 73.02 C ATOM 27 C GLY A 2 6.629 2.147 -2.198 1.00 74.24 C ATOM 28 O GLY A 2 7.704 1.551 -2.135 1.00 23.12 O ATOM 0 H GLY A 2 5.516 0.138 -0.820 1.00 22.33 H new ATOM 0 HA2 GLY A 2 5.019 3.050 -1.117 1.00 73.02 H new ATOM 0 HA3 GLY A 2 6.302 2.423 -0.102 1.00 73.02 H new ATOM 32 N CYS A 3 6.204 2.755 -3.301 1.00 14.55 N ATOM 33 CA CYS A 3 6.993 2.758 -4.526 1.00 42.30 C ATOM 34 C CYS A 3 6.863 4.093 -5.254 1.00 1.32 C ATOM 35 O CYS A 3 5.778 4.467 -5.700 1.00 20.25 O ATOM 36 CB CYS A 3 6.550 1.618 -5.446 1.00 4.55 C ATOM 37 SG CYS A 3 7.900 0.505 -5.953 1.00 2.33 S ATOM 0 H CYS A 3 5.316 3.252 -3.371 1.00 14.55 H new ATOM 0 HA CYS A 3 8.039 2.612 -4.255 1.00 42.30 H new ATOM 0 HB2 CYS A 3 5.783 1.033 -4.939 1.00 4.55 H new ATOM 0 HB3 CYS A 3 6.090 2.043 -6.338 1.00 4.55 H new ATOM 42 N VAL A 4 7.978 4.808 -5.371 1.00 14.44 N ATOM 43 CA VAL A 4 7.989 6.101 -6.045 1.00 65.11 C ATOM 44 C VAL A 4 9.009 6.120 -7.179 1.00 32.14 C ATOM 45 O VAL A 4 10.040 5.450 -7.113 1.00 34.52 O ATOM 46 CB VAL A 4 8.309 7.244 -5.063 1.00 72.40 C ATOM 47 CG1 VAL A 4 9.719 7.096 -4.512 1.00 33.45 C ATOM 48 CG2 VAL A 4 8.132 8.594 -5.741 1.00 71.34 C ATOM 0 H VAL A 4 8.885 4.514 -5.008 1.00 14.44 H new ATOM 0 HA VAL A 4 6.990 6.253 -6.454 1.00 65.11 H new ATOM 0 HB VAL A 4 7.611 7.188 -4.228 1.00 72.40 H new ATOM 0 HG11 VAL A 4 9.927 7.912 -3.820 1.00 33.45 H new ATOM 0 HG12 VAL A 4 9.807 6.145 -3.987 1.00 33.45 H new ATOM 0 HG13 VAL A 4 10.435 7.125 -5.333 1.00 33.45 H new ATOM 0 HG21 VAL A 4 8.362 9.390 -5.033 1.00 71.34 H new ATOM 0 HG22 VAL A 4 8.805 8.663 -6.596 1.00 71.34 H new ATOM 0 HG23 VAL A 4 7.102 8.698 -6.081 1.00 71.34 H new ATOM 58 N CYS A 5 8.714 6.893 -8.219 1.00 25.14 N ATOM 59 CA CYS A 5 9.605 7.001 -9.368 1.00 74.52 C ATOM 60 C CYS A 5 9.724 8.450 -9.830 1.00 4.25 C ATOM 61 O CYS A 5 8.755 9.208 -9.787 1.00 5.23 O ATOM 62 CB CYS A 5 9.095 6.128 -10.517 1.00 42.55 C ATOM 63 SG CYS A 5 8.686 4.421 -10.031 1.00 4.33 S ATOM 0 H CYS A 5 7.865 7.454 -8.290 1.00 25.14 H new ATOM 0 HA CYS A 5 10.593 6.653 -9.065 1.00 74.52 H new ATOM 0 HB2 CYS A 5 8.208 6.594 -10.947 1.00 42.55 H new ATOM 0 HB3 CYS A 5 9.852 6.100 -11.301 1.00 42.55 H new ATOM 68 N SER A 6 10.920 8.828 -10.271 1.00 11.13 N ATOM 69 CA SER A 6 11.168 10.187 -10.737 1.00 1.31 C ATOM 70 C SER A 6 10.881 10.310 -12.230 1.00 54.51 C ATOM 71 O SER A 6 11.764 10.645 -13.018 1.00 60.54 O ATOM 72 CB SER A 6 12.615 10.591 -10.450 1.00 5.33 C ATOM 73 OG SER A 6 12.853 11.938 -10.823 1.00 32.42 O ATOM 0 H SER A 6 11.732 8.212 -10.315 1.00 11.13 H new ATOM 0 HA SER A 6 10.497 10.857 -10.199 1.00 1.31 H new ATOM 0 HB2 SER A 6 12.828 10.461 -9.389 1.00 5.33 H new ATOM 0 HB3 SER A 6 13.294 9.934 -10.994 1.00 5.33 H new ATOM 0 HG SER A 6 12.637 12.058 -11.771 1.00 32.42 H new ATOM 79 N GLY A 7 9.636 10.038 -12.611 1.00 63.44 N ATOM 80 CA GLY A 7 9.253 10.123 -14.009 1.00 30.15 C ATOM 81 C GLY A 7 7.758 9.972 -14.210 1.00 2.11 C ATOM 82 O GLY A 7 7.010 10.944 -14.104 1.00 34.40 O ATOM 0 H GLY A 7 8.886 9.761 -11.977 1.00 63.44 H new ATOM 0 HA2 GLY A 7 9.576 11.082 -14.413 1.00 30.15 H new ATOM 0 HA3 GLY A 7 9.773 9.348 -14.573 1.00 30.15 H new ATOM 86 N SER A 8 7.322 8.751 -14.503 1.00 2.13 N ATOM 87 CA SER A 8 5.907 8.478 -14.725 1.00 62.51 C ATOM 88 C SER A 8 5.395 7.432 -13.739 1.00 54.03 C ATOM 89 O SER A 8 6.165 6.853 -12.973 1.00 21.13 O ATOM 90 CB SER A 8 5.678 7.998 -16.160 1.00 21.13 C ATOM 91 OG SER A 8 4.787 8.858 -16.849 1.00 5.11 O ATOM 0 H SER A 8 7.928 7.935 -14.592 1.00 2.13 H new ATOM 0 HA SER A 8 5.354 9.404 -14.566 1.00 62.51 H new ATOM 0 HB2 SER A 8 6.630 7.956 -16.689 1.00 21.13 H new ATOM 0 HB3 SER A 8 5.275 6.985 -16.148 1.00 21.13 H new ATOM 0 HG SER A 8 4.658 8.531 -17.764 1.00 5.11 H new ATOM 97 N THR A 9 4.087 7.195 -13.765 1.00 33.22 N ATOM 98 CA THR A 9 3.469 6.221 -12.874 1.00 21.22 C ATOM 99 C THR A 9 3.690 4.799 -13.376 1.00 61.40 C ATOM 100 O THR A 9 3.829 3.866 -12.586 1.00 24.24 O ATOM 101 CB THR A 9 1.956 6.472 -12.728 1.00 44.42 C ATOM 102 OG1 THR A 9 1.382 6.760 -14.008 1.00 43.21 O ATOM 103 CG2 THR A 9 1.689 7.628 -11.776 1.00 23.15 C ATOM 0 H THR A 9 3.435 7.664 -14.394 1.00 33.22 H new ATOM 0 HA THR A 9 3.945 6.338 -11.900 1.00 21.22 H new ATOM 0 HB THR A 9 1.498 5.571 -12.319 1.00 44.42 H new ATOM 0 HG1 THR A 9 0.420 6.917 -13.907 1.00 43.21 H new ATOM 0 HG21 THR A 9 0.614 7.787 -11.689 1.00 23.15 H new ATOM 0 HG22 THR A 9 2.102 7.394 -10.795 1.00 23.15 H new ATOM 0 HG23 THR A 9 2.159 8.533 -12.161 1.00 23.15 H new ATOM 111 N ALA A 10 3.722 4.640 -14.695 1.00 52.12 N ATOM 112 CA ALA A 10 3.929 3.331 -15.303 1.00 12.35 C ATOM 113 C ALA A 10 5.263 2.731 -14.872 1.00 11.10 C ATOM 114 O ALA A 10 5.368 1.526 -14.644 1.00 22.03 O ATOM 115 CB ALA A 10 3.860 3.436 -16.819 1.00 10.31 C ATOM 0 H ALA A 10 3.607 5.402 -15.363 1.00 52.12 H new ATOM 0 HA ALA A 10 3.134 2.668 -14.960 1.00 12.35 H new ATOM 0 HB1 ALA A 10 4.016 2.451 -17.259 1.00 10.31 H new ATOM 0 HB2 ALA A 10 2.881 3.814 -17.113 1.00 10.31 H new ATOM 0 HB3 ALA A 10 4.633 4.118 -17.172 1.00 10.31 H new ATOM 121 N VAL A 11 6.281 3.579 -14.763 1.00 53.34 N ATOM 122 CA VAL A 11 7.609 3.132 -14.360 1.00 15.42 C ATOM 123 C VAL A 11 7.705 2.994 -12.845 1.00 11.44 C ATOM 124 O VAL A 11 8.468 2.176 -12.333 1.00 4.00 O ATOM 125 CB VAL A 11 8.700 4.104 -14.846 1.00 52.43 C ATOM 126 CG1 VAL A 11 8.421 5.514 -14.347 1.00 31.21 C ATOM 127 CG2 VAL A 11 10.073 3.632 -14.394 1.00 64.15 C ATOM 0 H VAL A 11 6.211 4.580 -14.948 1.00 53.34 H new ATOM 0 HA VAL A 11 7.769 2.158 -14.822 1.00 15.42 H new ATOM 0 HB VAL A 11 8.687 4.121 -15.936 1.00 52.43 H new ATOM 0 HG11 VAL A 11 9.203 6.186 -14.701 1.00 31.21 H new ATOM 0 HG12 VAL A 11 7.455 5.849 -14.725 1.00 31.21 H new ATOM 0 HG13 VAL A 11 8.405 5.518 -13.257 1.00 31.21 H new ATOM 0 HG21 VAL A 11 10.832 4.331 -14.746 1.00 64.15 H new ATOM 0 HG22 VAL A 11 10.101 3.584 -13.305 1.00 64.15 H new ATOM 0 HG23 VAL A 11 10.271 2.643 -14.806 1.00 64.15 H new ATOM 137 N ALA A 12 6.925 3.800 -12.132 1.00 11.43 N ATOM 138 CA ALA A 12 6.920 3.767 -10.675 1.00 22.35 C ATOM 139 C ALA A 12 6.493 2.397 -10.158 1.00 62.25 C ATOM 140 O ALA A 12 7.142 1.823 -9.285 1.00 34.51 O ATOM 141 CB ALA A 12 6.003 4.849 -10.125 1.00 5.35 C ATOM 0 H ALA A 12 6.288 4.484 -12.540 1.00 11.43 H new ATOM 0 HA ALA A 12 7.936 3.957 -10.329 1.00 22.35 H new ATOM 0 HB1 ALA A 12 6.009 4.812 -9.036 1.00 5.35 H new ATOM 0 HB2 ALA A 12 6.353 5.826 -10.457 1.00 5.35 H new ATOM 0 HB3 ALA A 12 4.988 4.685 -10.488 1.00 5.35 H new ATOM 146 N ASN A 13 5.398 1.879 -10.704 1.00 54.15 N ATOM 147 CA ASN A 13 4.883 0.576 -10.298 1.00 2.43 C ATOM 148 C ASN A 13 5.661 -0.550 -10.971 1.00 60.14 C ATOM 149 O ASN A 13 5.745 -1.661 -10.447 1.00 13.41 O ATOM 150 CB ASN A 13 3.397 0.462 -10.642 1.00 32.42 C ATOM 151 CG ASN A 13 3.167 0.074 -12.090 1.00 12.32 C ATOM 152 OD1 ASN A 13 2.964 -1.098 -12.406 1.00 34.14 O ATOM 153 ND2 ASN A 13 3.198 1.061 -12.978 1.00 61.01 N ATOM 0 H ASN A 13 4.850 2.342 -11.429 1.00 54.15 H new ATOM 0 HA ASN A 13 5.007 0.484 -9.219 1.00 2.43 H new ATOM 0 HB2 ASN A 13 2.932 -0.279 -9.992 1.00 32.42 H new ATOM 0 HB3 ASN A 13 2.906 1.414 -10.442 1.00 32.42 H new ATOM 0 HD21 ASN A 13 3.050 0.862 -13.967 1.00 61.01 H new ATOM 0 HD22 ASN A 13 3.370 2.018 -12.671 1.00 61.01 H new ATOM 160 N SER A 14 6.229 -0.255 -12.136 1.00 61.33 N ATOM 161 CA SER A 14 6.998 -1.244 -12.884 1.00 13.32 C ATOM 162 C SER A 14 8.066 -1.882 -12.001 1.00 71.01 C ATOM 163 O SER A 14 8.339 -3.078 -12.104 1.00 63.41 O ATOM 164 CB SER A 14 7.651 -0.595 -14.106 1.00 34.10 C ATOM 165 OG SER A 14 8.426 -1.535 -14.829 1.00 73.53 O ATOM 0 H SER A 14 6.171 0.660 -12.583 1.00 61.33 H new ATOM 0 HA SER A 14 6.314 -2.024 -13.218 1.00 13.32 H new ATOM 0 HB2 SER A 14 6.881 -0.178 -14.755 1.00 34.10 H new ATOM 0 HB3 SER A 14 8.283 0.234 -13.787 1.00 34.10 H new ATOM 0 HG SER A 14 8.831 -1.096 -15.606 1.00 73.53 H new ATOM 171 N HIS A 15 8.667 -1.075 -11.133 1.00 1.21 N ATOM 172 CA HIS A 15 9.706 -1.560 -10.231 1.00 14.33 C ATOM 173 C HIS A 15 9.108 -1.983 -8.892 1.00 42.21 C ATOM 174 O HIS A 15 9.196 -3.146 -8.502 1.00 64.23 O ATOM 175 CB HIS A 15 10.765 -0.479 -10.011 1.00 20.40 C ATOM 176 CG HIS A 15 12.017 -0.699 -10.803 1.00 3.23 C ATOM 177 ND1 HIS A 15 13.077 -1.452 -10.342 1.00 53.22 N ATOM 178 CD2 HIS A 15 12.376 -0.260 -12.032 1.00 73.31 C ATOM 179 CE1 HIS A 15 14.033 -1.465 -11.253 1.00 62.53 C ATOM 180 NE2 HIS A 15 13.633 -0.750 -12.289 1.00 34.22 N ATOM 0 H HIS A 15 8.453 -0.083 -11.035 1.00 1.21 H new ATOM 0 HA HIS A 15 10.175 -2.430 -10.691 1.00 14.33 H new ATOM 0 HB2 HIS A 15 10.343 0.491 -10.275 1.00 20.40 H new ATOM 0 HB3 HIS A 15 11.017 -0.439 -8.951 1.00 20.40 H new ATOM 0 HD2 HIS A 15 11.784 0.360 -12.689 1.00 73.31 H new ATOM 0 HE1 HIS A 15 14.981 -1.974 -11.166 1.00 62.53 H new ATOM 0 HE2 HIS A 15 14.170 -0.588 -13.141 1.00 34.22 H new ATOM 188 N ASN A 16 8.501 -1.029 -8.193 1.00 21.53 N ATOM 189 CA ASN A 16 7.890 -1.303 -6.897 1.00 24.40 C ATOM 190 C ASN A 16 8.876 -2.006 -5.968 1.00 44.44 C ATOM 191 O ASN A 16 10.067 -2.097 -6.265 1.00 41.24 O ATOM 192 CB ASN A 16 6.637 -2.163 -7.072 1.00 52.12 C ATOM 193 CG ASN A 16 5.533 -1.780 -6.105 1.00 24.01 C ATOM 194 OD1 ASN A 16 5.354 -2.417 -5.066 1.00 45.44 O ATOM 195 ND2 ASN A 16 4.787 -0.735 -6.443 1.00 31.03 N ATOM 0 H ASN A 16 8.419 -0.060 -8.502 1.00 21.53 H new ATOM 0 HA ASN A 16 7.610 -0.350 -6.447 1.00 24.40 H new ATOM 0 HB2 ASN A 16 6.272 -2.064 -8.094 1.00 52.12 H new ATOM 0 HB3 ASN A 16 6.896 -3.212 -6.926 1.00 52.12 H new ATOM 0 HD21 ASN A 16 4.029 -0.430 -5.832 1.00 31.03 H new ATOM 0 HD22 ASN A 16 4.972 -0.237 -7.314 1.00 31.03 H new ATOM 201 N ALA A 17 8.371 -2.501 -4.843 1.00 43.33 N ATOM 202 CA ALA A 17 9.206 -3.197 -3.873 1.00 24.15 C ATOM 203 C ALA A 17 8.361 -4.053 -2.935 1.00 63.24 C ATOM 204 O ALA A 17 8.443 -5.281 -2.957 1.00 4.54 O ATOM 205 CB ALA A 17 10.034 -2.199 -3.076 1.00 61.13 C ATOM 0 H ALA A 17 7.388 -2.433 -4.581 1.00 43.33 H new ATOM 0 HA ALA A 17 9.879 -3.858 -4.419 1.00 24.15 H new ATOM 0 HB1 ALA A 17 10.653 -2.733 -2.355 1.00 61.13 H new ATOM 0 HB2 ALA A 17 10.673 -1.633 -3.754 1.00 61.13 H new ATOM 0 HB3 ALA A 17 9.370 -1.515 -2.547 1.00 61.13 H new ATOM 211 N GLY A 18 7.549 -3.397 -2.112 1.00 50.24 N ATOM 212 CA GLY A 18 6.701 -4.114 -1.178 1.00 62.44 C ATOM 213 C GLY A 18 6.140 -3.214 -0.095 1.00 61.34 C ATOM 214 O GLY A 18 6.526 -2.053 0.038 1.00 54.33 O ATOM 0 H GLY A 18 7.463 -2.381 -2.075 1.00 50.24 H new ATOM 0 HA2 GLY A 18 5.879 -4.579 -1.722 1.00 62.44 H new ATOM 0 HA3 GLY A 18 7.273 -4.919 -0.717 1.00 62.44 H new ATOM 218 N PRO A 19 5.205 -3.753 0.702 1.00 44.03 N ATOM 219 CA PRO A 19 4.569 -3.007 1.792 1.00 64.32 C ATOM 220 C PRO A 19 5.531 -2.730 2.942 1.00 13.24 C ATOM 221 O PRO A 19 5.362 -1.763 3.685 1.00 45.34 O ATOM 222 CB PRO A 19 3.443 -3.938 2.249 1.00 63.25 C ATOM 223 CG PRO A 19 3.901 -5.303 1.864 1.00 55.12 C ATOM 224 CD PRO A 19 4.698 -5.132 0.601 1.00 50.45 C ATOM 0 HA PRO A 19 4.223 -2.025 1.467 1.00 64.32 H new ATOM 0 HB2 PRO A 19 3.280 -3.864 3.324 1.00 63.25 H new ATOM 0 HB3 PRO A 19 2.500 -3.686 1.765 1.00 63.25 H new ATOM 0 HG2 PRO A 19 4.509 -5.747 2.652 1.00 55.12 H new ATOM 0 HG3 PRO A 19 3.053 -5.968 1.703 1.00 55.12 H new ATOM 0 HD2 PRO A 19 5.511 -5.855 0.538 1.00 50.45 H new ATOM 0 HD3 PRO A 19 4.080 -5.269 -0.286 1.00 50.45 H new ATOM 232 N ALA A 20 6.539 -3.584 3.084 1.00 11.03 N ATOM 233 CA ALA A 20 7.528 -3.429 4.143 1.00 5.31 C ATOM 234 C ALA A 20 8.885 -3.029 3.573 1.00 52.54 C ATOM 235 O ALA A 20 9.923 -3.267 4.189 1.00 4.35 O ATOM 236 CB ALA A 20 7.650 -4.716 4.945 1.00 60.11 C ATOM 0 H ALA A 20 6.692 -4.391 2.479 1.00 11.03 H new ATOM 0 HA ALA A 20 7.191 -2.632 4.805 1.00 5.31 H new ATOM 0 HB1 ALA A 20 8.392 -4.585 5.732 1.00 60.11 H new ATOM 0 HB2 ALA A 20 6.686 -4.959 5.392 1.00 60.11 H new ATOM 0 HB3 ALA A 20 7.959 -5.527 4.286 1.00 60.11 H new ATOM 242 N TYR A 21 8.868 -2.420 2.392 1.00 64.42 N ATOM 243 CA TYR A 21 10.098 -1.990 1.737 1.00 72.05 C ATOM 244 C TYR A 21 9.955 -0.574 1.186 1.00 71.41 C ATOM 245 O TYR A 21 8.940 -0.230 0.580 1.00 35.51 O ATOM 246 CB TYR A 21 10.463 -2.954 0.607 1.00 73.34 C ATOM 247 CG TYR A 21 10.648 -4.383 1.066 1.00 51.12 C ATOM 248 CD1 TYR A 21 9.571 -5.258 1.128 1.00 74.41 C ATOM 249 CD2 TYR A 21 11.899 -4.857 1.439 1.00 65.14 C ATOM 250 CE1 TYR A 21 9.735 -6.564 1.548 1.00 73.35 C ATOM 251 CE2 TYR A 21 12.073 -6.162 1.858 1.00 42.30 C ATOM 252 CZ TYR A 21 10.988 -7.011 1.911 1.00 71.40 C ATOM 253 OH TYR A 21 11.157 -8.311 2.330 1.00 74.34 O ATOM 0 H TYR A 21 8.017 -2.213 1.869 1.00 64.42 H new ATOM 0 HA TYR A 21 10.896 -1.993 2.480 1.00 72.05 H new ATOM 0 HB2 TYR A 21 9.681 -2.923 -0.152 1.00 73.34 H new ATOM 0 HB3 TYR A 21 11.382 -2.612 0.132 1.00 73.34 H new ATOM 0 HD1 TYR A 21 8.589 -4.912 0.843 1.00 74.41 H new ATOM 0 HD2 TYR A 21 12.751 -4.194 1.401 1.00 65.14 H new ATOM 0 HE1 TYR A 21 8.887 -7.231 1.592 1.00 73.35 H new ATOM 0 HE2 TYR A 21 13.053 -6.515 2.142 1.00 42.30 H new ATOM 0 HH TYR A 21 12.100 -8.465 2.547 1.00 74.34 H new ATOM 263 N CYS A 22 10.980 0.243 1.400 1.00 3.04 N ATOM 264 CA CYS A 22 10.972 1.622 0.927 1.00 71.22 C ATOM 265 C CYS A 22 12.009 1.825 -0.174 1.00 3.12 C ATOM 266 O CYS A 22 13.205 1.627 0.041 1.00 42.11 O ATOM 267 CB CYS A 22 11.246 2.583 2.085 1.00 23.32 C ATOM 268 SG CYS A 22 9.892 2.689 3.299 1.00 4.25 S ATOM 0 H CYS A 22 11.828 -0.026 1.899 1.00 3.04 H new ATOM 0 HA CYS A 22 9.985 1.833 0.516 1.00 71.22 H new ATOM 0 HB2 CYS A 22 12.155 2.268 2.597 1.00 23.32 H new ATOM 0 HB3 CYS A 22 11.436 3.577 1.681 1.00 23.32 H new ATOM 273 N VAL A 23 11.542 2.222 -1.353 1.00 44.24 N ATOM 274 CA VAL A 23 12.429 2.454 -2.488 1.00 13.04 C ATOM 275 C VAL A 23 12.168 3.817 -3.119 1.00 22.00 C ATOM 276 O VAL A 23 11.020 4.208 -3.326 1.00 22.20 O ATOM 277 CB VAL A 23 12.263 1.363 -3.562 1.00 33.31 C ATOM 278 CG1 VAL A 23 13.201 1.617 -4.731 1.00 42.45 C ATOM 279 CG2 VAL A 23 12.505 -0.015 -2.963 1.00 41.43 C ATOM 0 H VAL A 23 10.555 2.390 -1.548 1.00 44.24 H new ATOM 0 HA VAL A 23 13.449 2.423 -2.105 1.00 13.04 H new ATOM 0 HB VAL A 23 11.239 1.398 -3.935 1.00 33.31 H new ATOM 0 HG11 VAL A 23 13.069 0.836 -5.480 1.00 42.45 H new ATOM 0 HG12 VAL A 23 12.975 2.587 -5.175 1.00 42.45 H new ATOM 0 HG13 VAL A 23 14.232 1.611 -4.378 1.00 42.45 H new ATOM 0 HG21 VAL A 23 12.384 -0.774 -3.736 1.00 41.43 H new ATOM 0 HG22 VAL A 23 13.517 -0.065 -2.561 1.00 41.43 H new ATOM 0 HG23 VAL A 23 11.788 -0.195 -2.162 1.00 41.43 H new ATOM 289 N GLY A 24 13.243 4.537 -3.424 1.00 5.32 N ATOM 290 CA GLY A 24 13.110 5.849 -4.029 1.00 41.53 C ATOM 291 C GLY A 24 14.033 6.037 -5.217 1.00 23.51 C ATOM 292 O GLY A 24 15.252 6.111 -5.059 1.00 1.31 O ATOM 0 H GLY A 24 14.204 4.235 -3.263 1.00 5.32 H new ATOM 0 HA2 GLY A 24 12.078 5.995 -4.348 1.00 41.53 H new ATOM 0 HA3 GLY A 24 13.324 6.613 -3.282 1.00 41.53 H new ATOM 296 N TYR A 25 13.453 6.111 -6.409 1.00 72.23 N ATOM 297 CA TYR A 25 14.232 6.286 -7.629 1.00 70.12 C ATOM 298 C TYR A 25 14.779 7.707 -7.727 1.00 24.43 C ATOM 299 O TYR A 25 14.021 8.671 -7.828 1.00 41.43 O ATOM 300 CB TYR A 25 13.375 5.972 -8.856 1.00 55.55 C ATOM 301 CG TYR A 25 14.172 5.837 -10.134 1.00 22.22 C ATOM 302 CD1 TYR A 25 14.949 4.710 -10.375 1.00 34.25 C ATOM 303 CD2 TYR A 25 14.150 6.836 -11.099 1.00 64.43 C ATOM 304 CE1 TYR A 25 15.680 4.582 -11.540 1.00 34.32 C ATOM 305 CE2 TYR A 25 14.877 6.715 -12.268 1.00 0.30 C ATOM 306 CZ TYR A 25 15.640 5.587 -12.484 1.00 22.25 C ATOM 307 OH TYR A 25 16.367 5.464 -13.646 1.00 35.22 O ATOM 0 H TYR A 25 12.445 6.053 -6.557 1.00 72.23 H new ATOM 0 HA TYR A 25 15.073 5.594 -7.595 1.00 70.12 H new ATOM 0 HB2 TYR A 25 12.828 5.046 -8.679 1.00 55.55 H new ATOM 0 HB3 TYR A 25 12.633 6.761 -8.982 1.00 55.55 H new ATOM 0 HD1 TYR A 25 14.982 3.921 -9.639 1.00 34.25 H new ATOM 0 HD2 TYR A 25 13.555 7.722 -10.933 1.00 64.43 H new ATOM 0 HE1 TYR A 25 16.279 3.700 -11.711 1.00 34.32 H new ATOM 0 HE2 TYR A 25 14.848 7.500 -13.009 1.00 0.30 H new ATOM 0 HH TYR A 25 16.228 6.257 -14.204 1.00 35.22 H new ATOM 317 N CYS A 26 16.102 7.827 -7.696 1.00 4.24 N ATOM 318 CA CYS A 26 16.754 9.128 -7.781 1.00 3.45 C ATOM 319 C CYS A 26 17.620 9.222 -9.034 1.00 13.52 C ATOM 320 O CYS A 26 17.456 10.130 -9.848 1.00 13.44 O ATOM 321 CB CYS A 26 17.610 9.376 -6.537 1.00 22.53 C ATOM 322 SG CYS A 26 16.744 9.064 -4.964 1.00 44.14 S ATOM 0 H CYS A 26 16.744 7.039 -7.613 1.00 4.24 H new ATOM 0 HA CYS A 26 15.978 9.892 -7.838 1.00 3.45 H new ATOM 0 HB2 CYS A 26 18.494 8.740 -6.585 1.00 22.53 H new ATOM 0 HB3 CYS A 26 17.959 10.409 -6.549 1.00 22.53 H new ATOM 327 N GLY A 27 18.542 8.276 -9.182 1.00 2.31 N ATOM 328 CA GLY A 27 19.420 8.270 -10.338 1.00 13.23 C ATOM 329 C GLY A 27 20.714 9.017 -10.087 1.00 5.43 C ATOM 330 O GLY A 27 21.255 8.982 -8.982 1.00 62.33 O ATOM 0 H GLY A 27 18.697 7.514 -8.522 1.00 2.31 H new ATOM 0 HA2 GLY A 27 19.646 7.240 -10.613 1.00 13.23 H new ATOM 0 HA3 GLY A 27 18.903 8.720 -11.185 1.00 13.23 H new ATOM 334 N ASN A 28 21.214 9.695 -11.115 1.00 52.03 N ATOM 335 CA ASN A 28 22.455 10.452 -11.001 1.00 40.34 C ATOM 336 C ASN A 28 22.170 11.934 -10.778 1.00 55.32 C ATOM 337 O ASN A 28 22.932 12.796 -11.213 1.00 24.12 O ATOM 338 CB ASN A 28 23.306 10.269 -12.260 1.00 12.12 C ATOM 339 CG ASN A 28 23.929 8.889 -12.341 1.00 34.22 C ATOM 340 OD1 ASN A 28 24.865 8.574 -11.606 1.00 42.14 O ATOM 341 ND2 ASN A 28 23.410 8.057 -13.237 1.00 13.50 N ATOM 0 H ASN A 28 20.779 9.736 -12.037 1.00 52.03 H new ATOM 0 HA ASN A 28 23.005 10.072 -10.140 1.00 40.34 H new ATOM 0 HB2 ASN A 28 22.687 10.438 -13.141 1.00 12.12 H new ATOM 0 HB3 ASN A 28 24.094 11.022 -12.275 1.00 12.12 H new ATOM 0 HD21 ASN A 28 23.787 7.115 -13.336 1.00 13.50 H new ATOM 0 HD22 ASN A 28 22.634 8.361 -13.826 1.00 13.50 H new ATOM 348 N ASN A 29 21.065 12.223 -10.097 1.00 23.40 N ATOM 349 CA ASN A 29 20.679 13.600 -9.816 1.00 14.34 C ATOM 350 C ASN A 29 21.443 14.145 -8.613 1.00 1.11 C ATOM 351 O ASN A 29 22.001 15.240 -8.663 1.00 42.30 O ATOM 352 CB ASN A 29 19.173 13.687 -9.559 1.00 12.11 C ATOM 353 CG ASN A 29 18.356 13.381 -10.800 1.00 22.05 C ATOM 354 OD1 ASN A 29 18.764 13.695 -11.918 1.00 22.02 O ATOM 355 ND2 ASN A 29 17.196 12.765 -10.607 1.00 33.03 N ATOM 0 H ASN A 29 20.422 11.521 -9.730 1.00 23.40 H new ATOM 0 HA ASN A 29 20.928 14.206 -10.687 1.00 14.34 H new ATOM 0 HB2 ASN A 29 18.901 12.989 -8.767 1.00 12.11 H new ATOM 0 HB3 ASN A 29 18.925 14.686 -9.202 1.00 12.11 H new ATOM 0 HD21 ASN A 29 16.603 12.533 -11.404 1.00 33.03 H new ATOM 0 HD22 ASN A 29 16.898 12.524 -9.662 1.00 33.03 H new ATOM 362 N GLY A 30 21.464 13.371 -7.532 1.00 2.32 N ATOM 363 CA GLY A 30 22.163 13.792 -6.332 1.00 1.53 C ATOM 364 C GLY A 30 21.789 12.961 -5.121 1.00 14.12 C ATOM 365 O GLY A 30 21.079 11.962 -5.240 1.00 24.12 O ATOM 0 H GLY A 30 21.010 12.460 -7.466 1.00 2.32 H new ATOM 0 HA2 GLY A 30 23.238 13.723 -6.498 1.00 1.53 H new ATOM 0 HA3 GLY A 30 21.938 14.840 -6.133 1.00 1.53 H new ATOM 369 N VAL A 31 22.267 13.373 -3.951 1.00 64.11 N ATOM 370 CA VAL A 31 21.979 12.659 -2.713 1.00 23.10 C ATOM 371 C VAL A 31 20.632 13.079 -2.137 1.00 73.01 C ATOM 372 O VAL A 31 19.833 12.239 -1.721 1.00 40.43 O ATOM 373 CB VAL A 31 23.074 12.901 -1.657 1.00 44.34 C ATOM 374 CG1 VAL A 31 22.855 12.008 -0.446 1.00 4.33 C ATOM 375 CG2 VAL A 31 24.453 12.671 -2.258 1.00 31.32 C ATOM 0 H VAL A 31 22.856 14.198 -3.835 1.00 64.11 H new ATOM 0 HA VAL A 31 21.951 11.598 -2.960 1.00 23.10 H new ATOM 0 HB VAL A 31 23.015 13.938 -1.328 1.00 44.34 H new ATOM 0 HG11 VAL A 31 23.638 12.193 0.289 1.00 4.33 H new ATOM 0 HG12 VAL A 31 21.883 12.227 -0.004 1.00 4.33 H new ATOM 0 HG13 VAL A 31 22.886 10.963 -0.754 1.00 4.33 H new ATOM 0 HG21 VAL A 31 25.215 12.846 -1.498 1.00 31.32 H new ATOM 0 HG22 VAL A 31 24.527 11.644 -2.616 1.00 31.32 H new ATOM 0 HG23 VAL A 31 24.606 13.358 -3.091 1.00 31.32 H new ATOM 385 N VAL A 32 20.384 14.385 -2.116 1.00 65.10 N ATOM 386 CA VAL A 32 19.132 14.918 -1.593 1.00 23.45 C ATOM 387 C VAL A 32 17.932 14.239 -2.243 1.00 11.12 C ATOM 388 O VAL A 32 17.053 13.715 -1.557 1.00 63.01 O ATOM 389 CB VAL A 32 19.032 16.438 -1.816 1.00 41.24 C ATOM 390 CG1 VAL A 32 17.765 16.990 -1.180 1.00 24.53 C ATOM 391 CG2 VAL A 32 20.264 17.140 -1.266 1.00 24.23 C ATOM 0 H VAL A 32 21.034 15.094 -2.456 1.00 65.10 H new ATOM 0 HA VAL A 32 19.124 14.715 -0.522 1.00 23.45 H new ATOM 0 HB VAL A 32 18.983 16.627 -2.888 1.00 41.24 H new ATOM 0 HG11 VAL A 32 17.712 18.066 -1.348 1.00 24.53 H new ATOM 0 HG12 VAL A 32 16.895 16.510 -1.627 1.00 24.53 H new ATOM 0 HG13 VAL A 32 17.779 16.791 -0.108 1.00 24.53 H new ATOM 0 HG21 VAL A 32 20.176 18.214 -1.433 1.00 24.23 H new ATOM 0 HG22 VAL A 32 20.347 16.944 -0.197 1.00 24.23 H new ATOM 0 HG23 VAL A 32 21.153 16.766 -1.774 1.00 24.23 H new ATOM 401 N THR A 33 17.900 14.251 -3.572 1.00 0.42 N ATOM 402 CA THR A 33 16.807 13.638 -4.316 1.00 23.01 C ATOM 403 C THR A 33 16.608 12.185 -3.902 1.00 33.45 C ATOM 404 O THR A 33 15.485 11.753 -3.639 1.00 61.32 O ATOM 405 CB THR A 33 17.059 13.697 -5.834 1.00 51.04 C ATOM 406 OG1 THR A 33 18.059 14.679 -6.127 1.00 61.05 O ATOM 407 CG2 THR A 33 15.777 14.032 -6.583 1.00 5.14 C ATOM 0 H THR A 33 18.619 14.679 -4.155 1.00 0.42 H new ATOM 0 HA THR A 33 15.907 14.206 -4.082 1.00 23.01 H new ATOM 0 HB THR A 33 17.406 12.717 -6.161 1.00 51.04 H new ATOM 0 HG1 THR A 33 18.215 14.709 -7.094 1.00 61.05 H new ATOM 0 HG21 THR A 33 15.980 14.068 -7.653 1.00 5.14 H new ATOM 0 HG22 THR A 33 15.027 13.267 -6.381 1.00 5.14 H new ATOM 0 HG23 THR A 33 15.405 15.001 -6.251 1.00 5.14 H new ATOM 415 N ARG A 34 17.703 11.435 -3.844 1.00 25.21 N ATOM 416 CA ARG A 34 17.648 10.029 -3.461 1.00 50.05 C ATOM 417 C ARG A 34 16.898 9.853 -2.145 1.00 15.04 C ATOM 418 O ARG A 34 16.267 8.823 -1.911 1.00 24.30 O ATOM 419 CB ARG A 34 19.061 9.456 -3.336 1.00 40.50 C ATOM 420 CG ARG A 34 19.102 8.063 -2.729 1.00 41.44 C ATOM 421 CD ARG A 34 19.511 8.105 -1.265 1.00 41.14 C ATOM 422 NE ARG A 34 20.962 8.065 -1.101 1.00 33.40 N ATOM 423 CZ ARG A 34 21.687 6.961 -1.243 1.00 32.34 C ATOM 424 NH1 ARG A 34 23.003 7.004 -1.077 1.00 74.00 N ATOM 425 NH2 ARG A 34 21.099 5.813 -1.550 1.00 63.42 N ATOM 0 H ARG A 34 18.640 11.777 -4.057 1.00 25.21 H new ATOM 0 HA ARG A 34 17.112 9.487 -4.240 1.00 50.05 H new ATOM 0 HB2 ARG A 34 19.521 9.426 -4.324 1.00 40.50 H new ATOM 0 HB3 ARG A 34 19.663 10.128 -2.724 1.00 40.50 H new ATOM 0 HG2 ARG A 34 18.121 7.596 -2.821 1.00 41.44 H new ATOM 0 HG3 ARG A 34 19.804 7.443 -3.286 1.00 41.44 H new ATOM 0 HD2 ARG A 34 19.119 9.012 -0.805 1.00 41.14 H new ATOM 0 HD3 ARG A 34 19.063 7.262 -0.739 1.00 41.14 H new ATOM 0 HE ARG A 34 21.445 8.932 -0.865 1.00 33.40 H new ATOM 0 HH11 ARG A 34 23.459 7.885 -0.840 1.00 74.00 H new ATOM 0 HH12 ARG A 34 23.559 6.156 -1.186 1.00 74.00 H new ATOM 0 HH21 ARG A 34 20.088 5.776 -1.678 1.00 63.42 H new ATOM 0 HH22 ARG A 34 21.658 4.967 -1.658 1.00 63.42 H new ATOM 438 N ASN A 35 16.971 10.866 -1.288 1.00 11.34 N ATOM 439 CA ASN A 35 16.300 10.823 0.006 1.00 15.13 C ATOM 440 C ASN A 35 14.833 11.222 -0.128 1.00 42.40 C ATOM 441 O ASN A 35 13.951 10.584 0.445 1.00 54.23 O ATOM 442 CB ASN A 35 17.003 11.749 1.000 1.00 11.44 C ATOM 443 CG ASN A 35 18.392 11.260 1.363 1.00 12.33 C ATOM 444 OD1 ASN A 35 18.551 10.190 1.950 1.00 23.21 O ATOM 445 ND2 ASN A 35 19.405 12.045 1.015 1.00 30.10 N ATOM 0 H ASN A 35 17.488 11.727 -1.466 1.00 11.34 H new ATOM 0 HA ASN A 35 16.347 9.799 0.378 1.00 15.13 H new ATOM 0 HB2 ASN A 35 17.073 12.750 0.573 1.00 11.44 H new ATOM 0 HB3 ASN A 35 16.401 11.830 1.905 1.00 11.44 H new ATOM 0 HD21 ASN A 35 20.362 11.769 1.233 1.00 30.10 H new ATOM 0 HD22 ASN A 35 19.226 12.924 0.529 1.00 30.10 H new ATOM 452 N ALA A 36 14.582 12.282 -0.889 1.00 54.34 N ATOM 453 CA ALA A 36 13.223 12.765 -1.101 1.00 52.35 C ATOM 454 C ALA A 36 12.306 11.639 -1.566 1.00 60.20 C ATOM 455 O ALA A 36 11.197 11.479 -1.058 1.00 2.01 O ATOM 456 CB ALA A 36 13.219 13.903 -2.112 1.00 73.42 C ATOM 0 H ALA A 36 15.302 12.823 -1.369 1.00 54.34 H new ATOM 0 HA ALA A 36 12.844 13.137 -0.149 1.00 52.35 H new ATOM 0 HB1 ALA A 36 12.198 14.254 -2.261 1.00 73.42 H new ATOM 0 HB2 ALA A 36 13.834 14.723 -1.740 1.00 73.42 H new ATOM 0 HB3 ALA A 36 13.623 13.548 -3.060 1.00 73.42 H new ATOM 462 N ASN A 37 12.777 10.861 -2.535 1.00 74.34 N ATOM 463 CA ASN A 37 11.998 9.749 -3.069 1.00 52.44 C ATOM 464 C ASN A 37 11.778 8.678 -2.005 1.00 51.34 C ATOM 465 O ASN A 37 10.644 8.296 -1.720 1.00 15.21 O ATOM 466 CB ASN A 37 12.704 9.141 -4.283 1.00 53.30 C ATOM 467 CG ASN A 37 12.708 10.076 -5.477 1.00 64.34 C ATOM 468 OD1 ASN A 37 13.446 11.061 -5.506 1.00 63.31 O ATOM 469 ND2 ASN A 37 11.882 9.770 -6.471 1.00 12.02 N ATOM 0 H ASN A 37 13.694 10.980 -2.966 1.00 74.34 H new ATOM 0 HA ASN A 37 11.026 10.134 -3.378 1.00 52.44 H new ATOM 0 HB2 ASN A 37 13.731 8.893 -4.016 1.00 53.30 H new ATOM 0 HB3 ASN A 37 12.211 8.208 -4.557 1.00 53.30 H new ATOM 0 HD21 ASN A 37 11.842 10.361 -7.301 1.00 12.02 H new ATOM 0 HD22 ASN A 37 11.288 8.944 -6.404 1.00 12.02 H new ATOM 476 N ALA A 38 12.871 8.199 -1.422 1.00 23.51 N ATOM 477 CA ALA A 38 12.798 7.174 -0.388 1.00 23.12 C ATOM 478 C ALA A 38 11.893 7.614 0.758 1.00 24.21 C ATOM 479 O ALA A 38 11.325 6.784 1.466 1.00 22.23 O ATOM 480 CB ALA A 38 14.191 6.848 0.132 1.00 52.41 C ATOM 0 H ALA A 38 13.818 8.504 -1.648 1.00 23.51 H new ATOM 0 HA ALA A 38 12.368 6.276 -0.831 1.00 23.12 H new ATOM 0 HB1 ALA A 38 14.121 6.081 0.904 1.00 52.41 H new ATOM 0 HB2 ALA A 38 14.809 6.482 -0.688 1.00 52.41 H new ATOM 0 HB3 ALA A 38 14.642 7.747 0.553 1.00 52.41 H new ATOM 486 N ASN A 39 11.765 8.925 0.935 1.00 60.13 N ATOM 487 CA ASN A 39 10.930 9.475 1.996 1.00 33.12 C ATOM 488 C ASN A 39 9.451 9.240 1.702 1.00 23.51 C ATOM 489 O ASN A 39 8.643 9.083 2.617 1.00 75.51 O ATOM 490 CB ASN A 39 11.197 10.973 2.159 1.00 33.43 C ATOM 491 CG ASN A 39 12.165 11.268 3.288 1.00 23.42 C ATOM 492 OD1 ASN A 39 11.926 10.899 4.438 1.00 3.23 O ATOM 493 ND2 ASN A 39 13.266 11.936 2.964 1.00 61.33 N ATOM 0 H ASN A 39 12.229 9.626 0.357 1.00 60.13 H new ATOM 0 HA ASN A 39 11.183 8.964 2.925 1.00 33.12 H new ATOM 0 HB2 ASN A 39 11.598 11.371 1.227 1.00 33.43 H new ATOM 0 HB3 ASN A 39 10.255 11.489 2.347 1.00 33.43 H new ATOM 0 HD21 ASN A 39 13.955 12.163 3.681 1.00 61.33 H new ATOM 0 HD22 ASN A 39 13.423 12.222 1.998 1.00 61.33 H new ATOM 500 N VAL A 40 9.105 9.216 0.419 1.00 62.31 N ATOM 501 CA VAL A 40 7.725 8.998 0.003 1.00 32.33 C ATOM 502 C VAL A 40 7.348 7.524 0.100 1.00 30.30 C ATOM 503 O VAL A 40 6.209 7.183 0.418 1.00 10.31 O ATOM 504 CB VAL A 40 7.490 9.483 -1.440 1.00 32.24 C ATOM 505 CG1 VAL A 40 6.051 9.228 -1.861 1.00 72.53 C ATOM 506 CG2 VAL A 40 7.838 10.958 -1.569 1.00 23.12 C ATOM 0 H VAL A 40 9.762 9.345 -0.351 1.00 62.31 H new ATOM 0 HA VAL A 40 7.096 9.576 0.679 1.00 32.33 H new ATOM 0 HB VAL A 40 8.144 8.919 -2.106 1.00 32.24 H new ATOM 0 HG11 VAL A 40 5.904 9.577 -2.883 1.00 72.53 H new ATOM 0 HG12 VAL A 40 5.840 8.160 -1.808 1.00 72.53 H new ATOM 0 HG13 VAL A 40 5.376 9.764 -1.194 1.00 72.53 H new ATOM 0 HG21 VAL A 40 7.666 11.284 -2.595 1.00 23.12 H new ATOM 0 HG22 VAL A 40 7.211 11.540 -0.893 1.00 23.12 H new ATOM 0 HG23 VAL A 40 8.886 11.108 -1.311 1.00 23.12 H new ATOM 516 N ALA A 41 8.313 6.653 -0.176 1.00 71.42 N ATOM 517 CA ALA A 41 8.083 5.214 -0.118 1.00 3.41 C ATOM 518 C ALA A 41 8.170 4.702 1.316 1.00 51.31 C ATOM 519 O ALA A 41 7.274 4.006 1.793 1.00 72.43 O ATOM 520 CB ALA A 41 9.083 4.484 -1.002 1.00 50.04 C ATOM 0 H ALA A 41 9.261 6.918 -0.442 1.00 71.42 H new ATOM 0 HA ALA A 41 7.076 5.016 -0.487 1.00 3.41 H new ATOM 0 HB1 ALA A 41 8.900 3.411 -0.949 1.00 50.04 H new ATOM 0 HB2 ALA A 41 8.971 4.821 -2.033 1.00 50.04 H new ATOM 0 HB3 ALA A 41 10.095 4.697 -0.658 1.00 50.04 H new ATOM 526 N LYS A 42 9.255 5.051 1.999 1.00 14.33 N ATOM 527 CA LYS A 42 9.459 4.628 3.380 1.00 70.05 C ATOM 528 C LYS A 42 8.255 4.989 4.243 1.00 11.25 C ATOM 529 O LYS A 42 7.961 4.314 5.231 1.00 54.43 O ATOM 530 CB LYS A 42 10.723 5.275 3.951 1.00 33.32 C ATOM 531 CG LYS A 42 10.561 6.752 4.265 1.00 43.13 C ATOM 532 CD LYS A 42 10.177 6.975 5.718 1.00 54.13 C ATOM 533 CE LYS A 42 11.403 7.045 6.615 1.00 70.43 C ATOM 534 NZ LYS A 42 11.122 6.522 7.980 1.00 33.23 N ATOM 0 H LYS A 42 10.007 5.626 1.619 1.00 14.33 H new ATOM 0 HA LYS A 42 9.577 3.544 3.389 1.00 70.05 H new ATOM 0 HB2 LYS A 42 11.012 4.748 4.861 1.00 33.32 H new ATOM 0 HB3 LYS A 42 11.538 5.151 3.238 1.00 33.32 H new ATOM 0 HG2 LYS A 42 11.493 7.275 4.050 1.00 43.13 H new ATOM 0 HG3 LYS A 42 9.798 7.181 3.616 1.00 43.13 H new ATOM 0 HD2 LYS A 42 9.607 7.900 5.807 1.00 54.13 H new ATOM 0 HD3 LYS A 42 9.527 6.166 6.052 1.00 54.13 H new ATOM 0 HE2 LYS A 42 12.214 6.472 6.166 1.00 70.43 H new ATOM 0 HE3 LYS A 42 11.743 8.078 6.685 1.00 70.43 H new ATOM 0 HZ1 LYS A 42 11.982 6.587 8.561 1.00 33.23 H new ATOM 0 HZ2 LYS A 42 10.365 7.085 8.418 1.00 33.23 H new ATOM 0 HZ3 LYS A 42 10.822 5.528 7.916 1.00 33.23 H new ATOM 547 N THR A 43 7.560 6.058 3.865 1.00 31.42 N ATOM 548 CA THR A 43 6.388 6.508 4.605 1.00 52.11 C ATOM 549 C THR A 43 5.141 5.741 4.180 1.00 61.30 C ATOM 550 O THR A 43 4.277 5.438 5.002 1.00 21.51 O ATOM 551 CB THR A 43 6.142 8.015 4.404 1.00 0.55 C ATOM 552 OG1 THR A 43 7.274 8.762 4.866 1.00 73.13 O ATOM 553 CG2 THR A 43 4.894 8.464 5.150 1.00 42.11 C ATOM 0 H THR A 43 7.789 6.628 3.051 1.00 31.42 H new ATOM 0 HA THR A 43 6.587 6.317 5.659 1.00 52.11 H new ATOM 0 HB THR A 43 5.996 8.198 3.339 1.00 0.55 H new ATOM 0 HG1 THR A 43 7.753 9.138 4.098 1.00 73.13 H new ATOM 0 HG21 THR A 43 4.741 9.532 4.993 1.00 42.11 H new ATOM 0 HG22 THR A 43 4.030 7.915 4.777 1.00 42.11 H new ATOM 0 HG23 THR A 43 5.016 8.268 6.215 1.00 42.11 H new ATOM 561 N ALA A 44 5.055 5.429 2.891 1.00 34.30 N ATOM 562 CA ALA A 44 3.914 4.694 2.358 1.00 63.22 C ATOM 563 C ALA A 44 4.077 3.193 2.577 1.00 10.50 C ATOM 564 O ALA A 44 3.169 2.528 3.077 1.00 24.40 O ATOM 565 CB ALA A 44 3.737 4.997 0.877 1.00 32.43 C ATOM 0 H ALA A 44 5.761 5.674 2.197 1.00 34.30 H new ATOM 0 HA ALA A 44 3.022 5.018 2.894 1.00 63.22 H new ATOM 0 HB1 ALA A 44 2.882 4.442 0.492 1.00 32.43 H new ATOM 0 HB2 ALA A 44 3.567 6.065 0.742 1.00 32.43 H new ATOM 0 HB3 ALA A 44 4.635 4.701 0.335 1.00 32.43 H new TER 571 ALA A 44