USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 293 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 GLY N :NH3+ -169:sc= 0 (180deg=-0.127) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0233 K(o=-0.023,f=-2!) USER MOD Single : A 18 THR OG1 : rot -160:sc= -0.802 USER MOD Single : A 24 MET CE :methyl -152:sc= -0.131 (180deg=-1.04) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0421 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 54:sc= 0.346 USER MOD Single : A 35 ASN : amide:sc= -3.23! C(o=-3.2!,f=-4.6!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -170:sc= -0.598 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.545 -4.470 18.883 1.00999.99 N ATOM 2 CA GLY A 1 24.924 -3.104 19.343 1.00999.99 C ATOM 3 C GLY A 1 24.376 -2.066 18.367 1.00999.99 C ATOM 4 O GLY A 1 23.873 -1.021 18.776 1.00999.99 O ATOM 0 H1 GLY A 1 24.752 -5.159 19.634 1.00999.99 H new ATOM 0 H2 GLY A 1 23.529 -4.493 18.663 1.00999.99 H new ATOM 0 H3 GLY A 1 25.089 -4.713 18.031 1.00999.99 H new ATOM 0 HA2 GLY A 1 24.529 -2.923 20.342 1.00999.99 H new ATOM 0 HA3 GLY A 1 26.009 -3.019 19.409 1.00999.99 H new ATOM 10 N LEU A 2 24.477 -2.366 17.077 1.00999.99 N ATOM 11 CA LEU A 2 23.990 -1.450 16.052 1.00895.59 C ATOM 12 C LEU A 2 22.466 -1.406 16.060 1.00532.27 C ATOM 13 O LEU A 2 21.808 -2.400 16.368 1.00625.21 O ATOM 14 CB LEU A 2 24.476 -1.902 14.671 1.00999.99 C ATOM 15 CG LEU A 2 26.008 -1.956 14.645 1.00999.99 C ATOM 16 CD1 LEU A 2 26.465 -2.490 13.283 1.00999.99 C ATOM 17 CD2 LEU A 2 26.595 -0.551 14.872 1.00999.99 C ATOM 0 H LEU A 2 24.888 -3.228 16.718 1.00999.99 H new ATOM 0 HA LEU A 2 24.378 -0.454 16.267 1.00895.59 H new ATOM 0 HB2 LEU A 2 24.065 -2.884 14.436 1.00999.99 H new ATOM 0 HB3 LEU A 2 24.115 -1.214 13.906 1.00999.99 H new ATOM 0 HG LEU A 2 26.359 -2.614 15.440 1.00999.99 H new ATOM 0 HD11 LEU A 2 27.554 -2.532 13.255 1.00999.99 H new ATOM 0 HD12 LEU A 2 26.059 -3.490 13.130 1.00999.99 H new ATOM 0 HD13 LEU A 2 26.107 -1.828 12.494 1.00999.99 H new ATOM 0 HD21 LEU A 2 27.684 -0.604 14.851 1.00999.99 H new ATOM 0 HD22 LEU A 2 26.249 0.119 14.085 1.00999.99 H new ATOM 0 HD23 LEU A 2 26.269 -0.172 15.841 1.00999.99 H new ATOM 29 N CYS A 3 21.907 -0.247 15.721 1.00271.28 N ATOM 30 CA CYS A 3 20.456 -0.085 15.694 1.00104.50 C ATOM 31 C CYS A 3 19.894 -0.550 14.354 1.00 90.98 C ATOM 32 O CYS A 3 20.072 0.114 13.332 1.00207.28 O ATOM 33 CB CYS A 3 20.087 1.383 15.914 1.00 37.83 C ATOM 34 SG CYS A 3 20.711 1.936 17.521 1.00 81.56 S ATOM 0 H CYS A 3 22.432 0.588 15.463 1.00271.28 H new ATOM 0 HA CYS A 3 20.028 -0.691 16.492 1.00104.50 H new ATOM 0 HB2 CYS A 3 20.509 1.997 15.118 1.00 37.83 H new ATOM 0 HB3 CYS A 3 19.005 1.506 15.872 1.00 37.83 H new ATOM 39 N SER A 4 19.211 -1.688 14.367 1.00 85.31 N ATOM 40 CA SER A 4 18.621 -2.229 13.147 1.00 92.94 C ATOM 41 C SER A 4 17.600 -1.253 12.594 1.00 67.37 C ATOM 42 O SER A 4 17.524 -1.017 11.389 1.00102.28 O ATOM 43 CB SER A 4 17.906 -3.543 13.446 1.00123.83 C ATOM 44 OG SER A 4 17.445 -4.114 12.228 1.00178.89 O ATOM 0 H SER A 4 19.052 -2.252 15.202 1.00 85.31 H new ATOM 0 HA SER A 4 19.420 -2.395 12.424 1.00 92.94 H new ATOM 0 HB2 SER A 4 18.583 -4.232 13.951 1.00123.83 H new ATOM 0 HB3 SER A 4 17.067 -3.369 14.120 1.00123.83 H new ATOM 0 HG SER A 4 16.986 -4.959 12.416 1.00178.89 H new ATOM 50 N GLU A 5 16.801 -0.706 13.501 1.00 41.67 N ATOM 51 CA GLU A 5 15.750 0.232 13.143 1.00 41.21 C ATOM 52 C GLU A 5 15.610 1.304 14.218 1.00 41.92 C ATOM 53 O GLU A 5 16.473 1.437 15.085 1.00 74.72 O ATOM 54 CB GLU A 5 14.434 -0.523 12.988 1.00 49.24 C ATOM 55 CG GLU A 5 14.123 -1.251 14.288 1.00 55.48 C ATOM 56 CD GLU A 5 12.952 -2.208 14.089 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.589 -2.877 15.044 1.00206.49 O ATOM 58 OE2 GLU A 5 12.432 -2.256 12.987 1.00197.24 O1- ATOM 0 H GLU A 5 16.864 -0.900 14.500 1.00 41.67 H new ATOM 0 HA GLU A 5 16.007 0.717 12.201 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.629 0.170 12.743 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.503 -1.235 12.165 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.001 -1.804 14.623 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.884 -0.529 15.069 1.00 55.48 H new ATOM 65 N ASN A 6 14.523 2.064 14.162 1.00 50.73 N ATOM 66 CA ASN A 6 14.296 3.115 15.144 1.00 71.04 C ATOM 67 C ASN A 6 14.227 2.514 16.545 1.00 65.17 C ATOM 68 O ASN A 6 14.748 3.086 17.504 1.00 94.86 O ATOM 69 CB ASN A 6 12.991 3.852 14.836 1.00 94.83 C ATOM 70 CG ASN A 6 13.161 4.709 13.586 1.00160.94 C ATOM 71 OD1 ASN A 6 14.285 5.027 13.198 1.00219.73 O ATOM 72 ND2 ASN A 6 12.105 5.107 12.930 1.00244.88 N ATOM 0 H ASN A 6 13.793 1.974 13.455 1.00 50.73 H new ATOM 0 HA ASN A 6 15.124 3.822 15.097 1.00 71.04 H new ATOM 0 HB2 ASN A 6 12.184 3.134 14.688 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.709 4.479 15.682 1.00 94.83 H new ATOM 0 HD21 ASN A 6 12.211 5.682 12.094 1.00244.88 H new ATOM 0 HD22 ASN A 6 11.174 4.843 13.253 1.00244.88 H new ATOM 79 N GLY A 7 13.587 1.351 16.651 1.00 51.80 N ATOM 80 CA GLY A 7 13.454 0.656 17.936 1.00 71.47 C ATOM 81 C GLY A 7 14.106 -0.719 17.874 1.00 41.04 C ATOM 82 O GLY A 7 13.441 -1.744 18.028 1.00 44.54 O ATOM 0 H GLY A 7 13.152 0.868 15.865 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.917 1.248 18.725 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.400 0.553 18.192 1.00 71.47 H new ATOM 86 N ASP A 8 15.411 -0.730 17.642 1.00 27.00 N ATOM 87 CA ASP A 8 16.153 -1.984 17.553 1.00 14.15 C ATOM 88 C ASP A 8 16.054 -2.757 18.862 1.00 9.37 C ATOM 89 O ASP A 8 15.843 -3.970 18.864 1.00 14.61 O ATOM 90 CB ASP A 8 17.623 -1.705 17.233 1.00 15.06 C ATOM 91 CG ASP A 8 18.374 -3.021 17.055 1.00 21.22 C ATOM 92 OD1 ASP A 8 17.791 -4.056 17.335 1.00119.56 O ATOM 93 OD2 ASP A 8 19.520 -2.974 16.643 1.00133.27 O1- ATOM 0 H ASP A 8 15.977 0.109 17.512 1.00 27.00 H new ATOM 0 HA ASP A 8 15.718 -2.584 16.754 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.699 -1.107 16.325 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.075 -1.124 18.037 1.00 15.06 H new ATOM 98 N CYS A 9 16.199 -2.047 19.972 1.00 5.93 N ATOM 99 CA CYS A 9 16.116 -2.677 21.282 1.00 7.54 C ATOM 100 C CYS A 9 14.733 -3.285 21.480 1.00 14.60 C ATOM 101 O CYS A 9 14.590 -4.392 22.001 1.00 25.78 O ATOM 102 CB CYS A 9 16.392 -1.652 22.373 1.00 6.63 C ATOM 103 SG CYS A 9 18.142 -1.228 22.326 1.00 10.91 S ATOM 0 H CYS A 9 16.373 -1.042 19.992 1.00 5.93 H new ATOM 0 HA CYS A 9 16.864 -3.467 21.341 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.782 -0.762 22.220 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.126 -2.057 23.350 1.00 6.63 H new ATOM 108 N ALA A 10 13.718 -2.546 21.047 1.00 16.26 N ATOM 109 CA ALA A 10 12.336 -2.997 21.155 1.00 32.04 C ATOM 110 C ALA A 10 11.424 -2.070 20.356 1.00 45.47 C ATOM 111 O ALA A 10 11.841 -0.992 19.933 1.00119.04 O ATOM 112 CB ALA A 10 11.901 -3.030 22.627 1.00 30.10 C ATOM 0 H ALA A 10 13.827 -1.628 20.616 1.00 16.26 H new ATOM 0 HA ALA A 10 12.260 -4.005 20.748 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.867 -3.368 22.693 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.543 -3.715 23.181 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.983 -2.030 23.053 1.00 30.10 H new ATOM 118 N ALA A 11 10.181 -2.493 20.146 1.00 30.62 N ATOM 119 CA ALA A 11 9.233 -1.681 19.390 1.00 35.24 C ATOM 120 C ALA A 11 9.001 -0.337 20.076 1.00 22.78 C ATOM 121 O ALA A 11 8.929 0.700 19.417 1.00 53.33 O ATOM 122 CB ALA A 11 7.902 -2.424 19.258 1.00 60.49 C ATOM 0 H ALA A 11 9.810 -3.381 20.483 1.00 30.62 H new ATOM 0 HA ALA A 11 9.651 -1.499 18.400 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.199 -1.813 18.693 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.062 -3.368 18.737 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.496 -2.621 20.250 1.00 60.49 H new ATOM 128 N ASP A 12 8.882 -0.361 21.401 1.00 18.98 N ATOM 129 CA ASP A 12 8.654 0.866 22.165 1.00 31.05 C ATOM 130 C ASP A 12 9.969 1.582 22.457 1.00 22.98 C ATOM 131 O ASP A 12 10.015 2.810 22.531 1.00 37.14 O ATOM 132 CB ASP A 12 7.955 0.530 23.485 1.00 48.35 C ATOM 133 CG ASP A 12 6.529 0.060 23.213 1.00104.83 C ATOM 134 OD1 ASP A 12 5.932 -0.508 24.113 1.00258.73 O ATOM 135 OD2 ASP A 12 6.056 0.275 22.110 1.00213.46 O1- ATOM 0 H ASP A 12 8.939 -1.208 21.966 1.00 18.98 H new ATOM 0 HA ASP A 12 8.024 1.526 21.569 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.509 -0.247 24.012 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.941 1.407 24.132 1.00 48.35 H new ATOM 140 N GLU A 13 11.036 0.808 22.631 1.00 17.60 N ATOM 141 CA GLU A 13 12.347 1.379 22.924 1.00 12.01 C ATOM 142 C GLU A 13 12.938 2.048 21.687 1.00 10.07 C ATOM 143 O GLU A 13 12.550 1.745 20.559 1.00 12.81 O ATOM 144 CB GLU A 13 13.290 0.282 23.419 1.00 11.74 C ATOM 145 CG GLU A 13 12.785 -0.253 24.761 1.00 13.49 C ATOM 146 CD GLU A 13 13.596 -1.478 25.173 1.00142.36 C ATOM 147 OE1 GLU A 13 12.987 -2.480 25.510 1.00339.06 O ATOM 148 OE2 GLU A 13 14.812 -1.393 25.149 1.00335.28 O1- ATOM 0 H GLU A 13 11.020 -0.210 22.575 1.00 17.60 H new ATOM 0 HA GLU A 13 12.227 2.135 23.700 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.342 -0.526 22.689 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.300 0.677 23.529 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.867 0.521 25.524 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.730 -0.514 24.684 1.00 13.49 H new ATOM 155 N CYS A 14 13.883 2.965 21.909 1.00 9.12 N ATOM 156 CA CYS A 14 14.539 3.688 20.816 1.00 10.69 C ATOM 157 C CYS A 14 15.998 3.264 20.707 1.00 9.56 C ATOM 158 O CYS A 14 16.635 2.960 21.711 1.00 13.62 O ATOM 159 CB CYS A 14 14.470 5.195 21.070 1.00 13.96 C ATOM 160 SG CYS A 14 15.336 6.070 19.742 1.00 42.96 S ATOM 0 H CYS A 14 14.212 3.225 22.839 1.00 9.12 H new ATOM 0 HA CYS A 14 14.024 3.452 19.885 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.431 5.520 21.117 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.922 5.434 22.033 1.00 13.96 H new ATOM 165 N CYS A 15 16.522 3.251 19.482 1.00 9.60 N ATOM 166 CA CYS A 15 17.915 2.867 19.250 1.00 9.28 C ATOM 167 C CYS A 15 18.505 3.766 18.176 1.00 9.92 C ATOM 168 O CYS A 15 17.920 3.930 17.105 1.00 13.31 O ATOM 169 CB CYS A 15 17.989 1.407 18.793 1.00 12.90 C ATOM 170 SG CYS A 15 19.704 0.820 18.873 1.00 39.11 S ATOM 0 H CYS A 15 16.006 3.501 18.638 1.00 9.60 H new ATOM 0 HA CYS A 15 18.479 2.976 20.176 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.353 0.787 19.425 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.612 1.316 17.774 1.00 12.90 H new ATOM 175 N VAL A 16 19.662 4.355 18.460 1.00 9.56 N ATOM 176 CA VAL A 16 20.305 5.240 17.499 1.00 11.99 C ATOM 177 C VAL A 16 21.820 5.168 17.641 1.00 7.73 C ATOM 178 O VAL A 16 22.357 5.248 18.746 1.00 8.83 O ATOM 179 CB VAL A 16 19.816 6.673 17.719 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.280 7.180 19.086 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.371 7.575 16.618 1.00115.21 C ATOM 0 H VAL A 16 20.168 4.237 19.338 1.00 9.56 H new ATOM 0 HA VAL A 16 20.042 4.923 16.490 1.00 11.99 H new ATOM 0 HB VAL A 16 18.727 6.689 17.687 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.928 8.201 19.234 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.875 6.539 19.869 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.369 7.162 19.130 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.023 8.596 16.774 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.460 7.555 16.646 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.026 7.219 15.647 1.00115.21 H new ATOM 191 N ASP A 17 22.505 5.001 16.511 1.00 14.34 N ATOM 192 CA ASP A 17 23.963 4.902 16.509 1.00 11.90 C ATOM 193 C ASP A 17 24.600 6.249 16.188 1.00 13.15 C ATOM 194 O ASP A 17 24.362 6.824 15.127 1.00 25.96 O ATOM 195 CB ASP A 17 24.409 3.875 15.467 1.00 20.80 C ATOM 196 CG ASP A 17 24.034 2.471 15.925 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.719 2.315 17.093 1.00135.42 O ATOM 198 OD2 ASP A 17 24.063 1.574 15.099 1.00114.17 O1- ATOM 0 H ASP A 17 22.076 4.932 15.588 1.00 14.34 H new ATOM 0 HA ASP A 17 24.285 4.590 17.503 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.939 4.091 14.507 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.487 3.942 15.317 1.00 20.80 H new ATOM 203 N THR A 18 25.426 6.737 17.111 1.00 11.55 N ATOM 204 CA THR A 18 26.123 8.012 16.927 1.00 17.10 C ATOM 205 C THR A 18 27.579 7.757 16.562 1.00 10.63 C ATOM 206 O THR A 18 28.077 6.644 16.718 1.00 6.49 O ATOM 207 CB THR A 18 26.054 8.843 18.214 1.00 28.52 C ATOM 208 OG1 THR A 18 26.338 8.009 19.326 1.00 26.49 O ATOM 209 CG2 THR A 18 24.661 9.452 18.367 1.00 45.38 C ATOM 0 H THR A 18 25.630 6.270 17.995 1.00 11.55 H new ATOM 0 HA THR A 18 25.639 8.563 16.121 1.00 17.10 H new ATOM 0 HB THR A 18 26.788 9.648 18.165 1.00 28.52 H new ATOM 0 HG1 THR A 18 25.995 8.426 20.144 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.620 10.041 19.283 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.449 10.095 17.513 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.919 8.655 18.414 1.00 45.38 H new ATOM 217 N VAL A 19 28.253 8.801 16.094 1.00 16.32 N ATOM 218 CA VAL A 19 29.643 8.711 15.716 1.00 13.34 C ATOM 219 C VAL A 19 30.099 10.052 15.182 1.00 25.88 C ATOM 220 O VAL A 19 29.569 10.579 14.203 1.00 42.11 O ATOM 221 CB VAL A 19 29.881 7.621 14.671 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.897 7.782 13.509 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.320 7.738 14.152 1.00 20.67 C ATOM 0 H VAL A 19 27.845 9.728 15.969 1.00 16.32 H new ATOM 0 HA VAL A 19 30.221 8.442 16.600 1.00 13.34 H new ATOM 0 HB VAL A 19 29.728 6.641 15.124 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.075 7.001 12.770 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.876 7.702 13.883 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.038 8.758 13.045 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.501 6.965 13.405 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.465 8.720 13.701 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.017 7.613 14.981 1.00 20.67 H new ATOM 233 N PHE A 20 31.072 10.591 15.866 1.00 24.58 N ATOM 234 CA PHE A 20 31.641 11.887 15.540 1.00 40.34 C ATOM 235 C PHE A 20 32.872 11.743 14.651 1.00 40.37 C ATOM 236 O PHE A 20 32.774 11.665 13.426 1.00 66.02 O ATOM 237 CB PHE A 20 32.016 12.615 16.852 1.00 48.79 C ATOM 238 CG PHE A 20 32.324 11.616 17.961 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.304 10.805 18.495 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.625 11.517 18.468 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.596 9.902 19.523 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.912 10.612 19.497 1.00 45.84 C ATOM 243 CZ PHE A 20 32.899 9.804 20.024 1.00 40.81 C ATOM 0 H PHE A 20 31.502 10.144 16.676 1.00 24.58 H new ATOM 0 HA PHE A 20 30.901 12.467 14.989 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.882 13.255 16.683 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.196 13.264 17.159 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.297 10.880 18.111 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.409 12.140 18.064 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.814 9.279 19.931 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.917 10.538 19.885 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.122 9.105 20.817 1.00 40.81 H new ATOM 253 N GLU A 21 34.024 11.734 15.293 1.00 41.31 N ATOM 254 CA GLU A 21 35.296 11.634 14.600 1.00 56.16 C ATOM 255 C GLU A 21 35.545 10.205 14.109 1.00 58.61 C ATOM 256 O GLU A 21 36.238 9.998 13.113 1.00201.19 O ATOM 257 CB GLU A 21 36.390 12.109 15.568 1.00 57.37 C ATOM 258 CG GLU A 21 37.758 11.517 15.202 1.00193.56 C ATOM 259 CD GLU A 21 38.857 12.218 15.994 1.00304.62 C ATOM 260 OE1 GLU A 21 38.595 12.592 17.126 1.00451.81 O ATOM 261 OE2 GLU A 21 39.942 12.368 15.458 1.00442.88 O1- ATOM 0 H GLU A 21 34.106 11.796 16.308 1.00 41.31 H new ATOM 0 HA GLU A 21 35.297 12.262 13.709 1.00 56.16 H new ATOM 0 HB2 GLU A 21 36.446 13.197 15.550 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.128 11.820 16.586 1.00 57.37 H new ATOM 0 HG2 GLU A 21 37.770 10.448 15.415 1.00193.56 H new ATOM 0 HG3 GLU A 21 37.939 11.631 14.133 1.00193.56 H new ATOM 268 N GLY A 22 34.977 9.226 14.808 1.00 86.70 N ATOM 269 CA GLY A 22 35.144 7.820 14.428 1.00104.66 C ATOM 270 C GLY A 22 36.188 7.131 15.301 1.00 71.50 C ATOM 271 O GLY A 22 36.279 5.903 15.314 1.00 89.87 O ATOM 0 H GLY A 22 34.400 9.375 15.636 1.00 86.70 H new ATOM 0 HA2 GLY A 22 34.190 7.300 14.519 1.00104.66 H new ATOM 0 HA3 GLY A 22 35.443 7.757 13.382 1.00104.66 H new ATOM 275 N ASP A 23 36.965 7.917 16.038 1.00 44.68 N ATOM 276 CA ASP A 23 37.981 7.346 16.914 1.00 43.33 C ATOM 277 C ASP A 23 37.317 6.451 17.952 1.00 37.55 C ATOM 278 O ASP A 23 37.825 5.382 18.289 1.00 61.37 O ATOM 279 CB ASP A 23 38.764 8.458 17.617 1.00 40.74 C ATOM 280 CG ASP A 23 39.687 9.155 16.624 1.00141.86 C ATOM 281 OD1 ASP A 23 39.854 8.636 15.533 1.00328.18 O ATOM 282 OD2 ASP A 23 40.215 10.200 16.970 1.00304.58 O1- ATOM 0 H ASP A 23 36.913 8.936 16.047 1.00 44.68 H new ATOM 0 HA ASP A 23 38.673 6.756 16.313 1.00 43.33 H new ATOM 0 HB2 ASP A 23 38.074 9.180 18.053 1.00 40.74 H new ATOM 0 HB3 ASP A 23 39.348 8.040 18.437 1.00 40.74 H new ATOM 287 N MET A 24 36.165 6.900 18.441 1.00 23.24 N ATOM 288 CA MET A 24 35.398 6.153 19.435 1.00 32.50 C ATOM 289 C MET A 24 33.917 6.201 19.080 1.00 25.13 C ATOM 290 O MET A 24 33.248 7.207 19.322 1.00 54.40 O ATOM 291 CB MET A 24 35.607 6.766 20.820 1.00 47.36 C ATOM 292 CG MET A 24 37.099 6.774 21.155 1.00151.73 C ATOM 293 SD MET A 24 37.347 7.508 22.792 1.00209.23 S ATOM 294 CE MET A 24 36.890 9.209 22.368 1.00243.29 C ATOM 0 H MET A 24 35.739 7.784 18.163 1.00 23.24 H new ATOM 0 HA MET A 24 35.738 5.118 19.443 1.00 32.50 H new ATOM 0 HB2 MET A 24 35.213 7.782 20.843 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.058 6.195 21.569 1.00 47.36 H new ATOM 0 HG2 MET A 24 37.492 5.757 21.137 1.00151.73 H new ATOM 0 HG3 MET A 24 37.648 7.341 20.403 1.00151.73 H new ATOM 0 HE1 MET A 24 37.414 9.901 23.027 1.00243.29 H new ATOM 0 HE2 MET A 24 37.166 9.413 21.333 1.00243.29 H new ATOM 0 HE3 MET A 24 35.814 9.337 22.488 1.00243.29 H new ATOM 304 N VAL A 25 33.407 5.123 18.497 1.00 22.44 N ATOM 305 CA VAL A 25 32.003 5.083 18.112 1.00 15.37 C ATOM 306 C VAL A 25 31.107 5.027 19.340 1.00 17.47 C ATOM 307 O VAL A 25 31.476 4.461 20.370 1.00 29.52 O ATOM 308 CB VAL A 25 31.715 3.885 17.211 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.223 3.881 16.853 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.551 3.996 15.932 1.00 55.25 C ATOM 0 H VAL A 25 33.936 4.277 18.283 1.00 22.44 H new ATOM 0 HA VAL A 25 31.789 5.997 17.558 1.00 15.37 H new ATOM 0 HB VAL A 25 31.972 2.961 17.728 1.00 23.36 H new ATOM 0 HG11 VAL A 25 30.006 3.029 16.209 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.630 3.807 17.765 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.972 4.804 16.330 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.346 3.141 15.288 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.293 4.916 15.407 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.610 4.010 16.190 1.00 55.25 H new ATOM 320 N THR A 26 29.930 5.638 19.227 1.00 13.60 N ATOM 321 CA THR A 26 28.970 5.687 20.330 1.00 21.19 C ATOM 322 C THR A 26 27.600 5.161 19.905 1.00 16.55 C ATOM 323 O THR A 26 27.119 5.451 18.810 1.00 11.43 O ATOM 324 CB THR A 26 28.840 7.134 20.797 1.00 27.07 C ATOM 325 OG1 THR A 26 30.088 7.564 21.324 1.00 34.75 O ATOM 326 CG2 THR A 26 27.762 7.243 21.880 1.00 44.39 C ATOM 0 H THR A 26 29.616 6.109 18.378 1.00 13.60 H new ATOM 0 HA THR A 26 29.333 5.052 21.138 1.00 21.19 H new ATOM 0 HB THR A 26 28.556 7.762 19.953 1.00 27.07 H new ATOM 0 HG1 THR A 26 30.013 8.494 21.625 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.677 8.280 22.206 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.806 6.910 21.476 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.035 6.617 22.729 1.00 44.39 H new ATOM 334 N ARG A 27 26.975 4.390 20.797 1.00 22.38 N ATOM 335 CA ARG A 27 25.648 3.816 20.543 1.00 20.21 C ATOM 336 C ARG A 27 24.721 4.139 21.712 1.00 16.96 C ATOM 337 O ARG A 27 25.169 4.227 22.855 1.00 20.06 O ATOM 338 CB ARG A 27 25.765 2.299 20.394 1.00 22.14 C ATOM 339 CG ARG A 27 26.631 1.967 19.177 1.00124.30 C ATOM 340 CD ARG A 27 26.937 0.469 19.163 1.00109.38 C ATOM 341 NE ARG A 27 27.768 0.131 18.015 1.00227.73 N ATOM 342 CZ ARG A 27 28.317 -1.074 17.897 1.00426.12 C ATOM 343 NH1 ARG A 27 29.058 -1.356 16.860 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 28.117 -1.974 18.820 1.00581.78 N ATOM 0 H ARG A 27 27.367 4.147 21.707 1.00 22.38 H new ATOM 0 HA ARG A 27 25.241 4.241 19.625 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.204 1.868 21.294 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.775 1.857 20.280 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.114 2.252 18.261 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.559 2.538 19.211 1.00124.30 H new ATOM 0 HD2 ARG A 27 27.446 0.187 20.084 1.00109.38 H new ATOM 0 HD3 ARG A 27 26.007 -0.098 19.126 1.00109.38 H new ATOM 0 HE ARG A 27 27.931 0.830 17.290 1.00227.73 H new ATOM 0 HH11 ARG A 27 29.216 -0.652 16.139 1.00767.09 H new ATOM 0 HH12 ARG A 27 29.479 -2.281 16.770 1.00767.09 H new ATOM 0 HH21 ARG A 27 27.540 -1.753 19.631 1.00581.78 H new ATOM 0 HH22 ARG A 27 28.538 -2.899 18.730 1.00581.78 H new ATOM 358 N SER A 28 23.427 4.325 21.430 1.00 14.60 N ATOM 359 CA SER A 28 22.461 4.647 22.487 1.00 14.92 C ATOM 360 C SER A 28 21.194 3.809 22.351 1.00 12.12 C ATOM 361 O SER A 28 20.778 3.461 21.244 1.00 13.41 O ATOM 362 CB SER A 28 22.100 6.132 22.424 1.00 23.26 C ATOM 363 OG SER A 28 23.264 6.908 22.679 1.00146.32 O ATOM 0 H SER A 28 23.028 4.260 20.494 1.00 14.60 H new ATOM 0 HA SER A 28 22.923 4.419 23.448 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.692 6.378 21.444 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.327 6.362 23.158 1.00 23.26 H new ATOM 0 HG SER A 28 23.038 7.861 22.638 1.00146.32 H new ATOM 369 N CYS A 29 20.581 3.499 23.490 1.00 10.48 N ATOM 370 CA CYS A 29 19.351 2.714 23.513 1.00 9.97 C ATOM 371 C CYS A 29 18.837 2.626 24.950 1.00 11.60 C ATOM 372 O CYS A 29 19.598 2.322 25.869 1.00 15.64 O ATOM 373 CB CYS A 29 19.599 1.302 22.937 1.00 9.52 C ATOM 374 SG CYS A 29 18.149 0.758 22.015 1.00 10.40 S ATOM 0 H CYS A 29 20.917 3.780 24.411 1.00 10.48 H new ATOM 0 HA CYS A 29 18.600 3.202 22.892 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.473 1.313 22.286 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.812 0.602 23.745 1.00 9.52 H new ATOM 379 N GLU A 30 17.549 2.914 25.146 1.00 13.52 N ATOM 380 CA GLU A 30 16.953 2.885 26.482 1.00 17.41 C ATOM 381 C GLU A 30 16.021 1.684 26.636 1.00 10.81 C ATOM 382 O GLU A 30 15.663 1.030 25.655 1.00 23.22 O ATOM 383 CB GLU A 30 16.175 4.190 26.718 1.00 37.83 C ATOM 384 CG GLU A 30 15.564 4.669 25.399 1.00108.13 C ATOM 385 CD GLU A 30 14.714 3.561 24.790 1.00240.52 C ATOM 386 OE1 GLU A 30 15.258 2.777 24.030 1.00422.56 O ATOM 387 OE2 GLU A 30 13.533 3.512 25.092 1.00410.81 O1- ATOM 0 H GLU A 30 16.902 3.169 24.400 1.00 13.52 H new ATOM 0 HA GLU A 30 17.748 2.792 27.221 1.00 17.41 H new ATOM 0 HB2 GLU A 30 15.390 4.029 27.457 1.00 37.83 H new ATOM 0 HB3 GLU A 30 16.840 4.954 27.121 1.00 37.83 H new ATOM 0 HG2 GLU A 30 14.953 5.555 25.572 1.00108.13 H new ATOM 0 HG3 GLU A 30 16.354 4.957 24.705 1.00108.13 H new ATOM 394 N LYS A 31 15.634 1.405 27.882 1.00 11.96 N ATOM 395 CA LYS A 31 14.742 0.284 28.184 1.00 11.40 C ATOM 396 C LYS A 31 13.561 0.758 29.026 1.00 10.99 C ATOM 397 O LYS A 31 13.691 1.685 29.827 1.00 12.86 O ATOM 398 CB LYS A 31 15.510 -0.797 28.947 1.00 21.40 C ATOM 399 CG LYS A 31 16.625 -1.351 28.058 1.00 57.81 C ATOM 400 CD LYS A 31 17.398 -2.429 28.818 1.00115.52 C ATOM 401 CE LYS A 31 18.517 -2.975 27.930 1.00250.23 C ATOM 402 NZ LYS A 31 19.279 -4.018 28.673 1.00462.10 N1+ ATOM 0 H LYS A 31 15.925 1.941 28.700 1.00 11.96 H new ATOM 0 HA LYS A 31 14.367 -0.127 27.246 1.00 11.40 H new ATOM 0 HB2 LYS A 31 15.932 -0.382 29.862 1.00 21.40 H new ATOM 0 HB3 LYS A 31 14.834 -1.599 29.243 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.202 -1.768 27.144 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.299 -0.548 27.759 1.00 57.81 H new ATOM 0 HD2 LYS A 31 17.817 -2.014 29.735 1.00115.52 H new ATOM 0 HD3 LYS A 31 16.726 -3.235 29.111 1.00115.52 H new ATOM 0 HE2 LYS A 31 18.097 -3.398 27.017 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.184 -2.167 27.630 1.00250.23 H new ATOM 0 HZ1 LYS A 31 20.040 -4.389 28.069 1.00462.10 H new ATOM 0 HZ2 LYS A 31 19.691 -3.601 29.532 1.00462.10 H new ATOM 0 HZ3 LYS A 31 18.638 -4.793 28.938 1.00462.10 H new ATOM 416 N THR A 32 12.411 0.118 28.840 1.00 15.51 N ATOM 417 CA THR A 32 11.206 0.481 29.586 1.00 22.44 C ATOM 418 C THR A 32 11.121 -0.315 30.885 1.00 26.60 C ATOM 419 O THR A 32 11.117 -1.545 30.871 1.00 57.43 O ATOM 420 CB THR A 32 9.967 0.201 28.735 1.00 56.28 C ATOM 421 OG1 THR A 32 10.024 0.979 27.547 1.00111.17 O ATOM 422 CG2 THR A 32 8.709 0.566 29.525 1.00102.70 C ATOM 0 H THR A 32 12.286 -0.652 28.183 1.00 15.51 H new ATOM 0 HA THR A 32 11.253 1.543 29.826 1.00 22.44 H new ATOM 0 HB THR A 32 9.936 -0.857 28.476 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.231 0.799 27.000 1.00111.17 H new ATOM 0 HG21 THR A 32 7.827 0.366 28.917 1.00102.70 H new ATOM 0 HG22 THR A 32 8.665 -0.031 30.436 1.00102.70 H new ATOM 0 HG23 THR A 32 8.737 1.624 29.786 1.00102.70 H new ATOM 430 N THR A 33 11.048 0.397 32.008 1.00 22.47 N ATOM 431 CA THR A 33 10.954 -0.249 33.318 1.00 41.60 C ATOM 432 C THR A 33 10.131 0.580 34.263 1.00 38.03 C ATOM 433 O THR A 33 10.653 1.351 35.069 1.00 52.73 O ATOM 434 CB THR A 33 12.343 -0.475 33.908 1.00 63.25 C ATOM 435 OG1 THR A 33 13.080 0.739 33.868 1.00 96.20 O ATOM 436 CG2 THR A 33 13.075 -1.549 33.102 1.00121.65 C ATOM 0 H THR A 33 11.052 1.417 32.039 1.00 22.47 H new ATOM 0 HA THR A 33 10.467 -1.214 33.180 1.00 41.60 H new ATOM 0 HB THR A 33 12.247 -0.805 34.942 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.567 1.448 34.309 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.067 -1.709 33.525 1.00121.65 H new ATOM 0 HG22 THR A 33 12.510 -2.480 33.140 1.00121.65 H new ATOM 0 HG23 THR A 33 13.171 -1.224 32.066 1.00121.65 H new ATOM 444 N GLY A 34 8.830 0.389 34.169 1.00 40.93 N ATOM 445 CA GLY A 34 7.910 1.093 35.028 1.00 45.59 C ATOM 446 C GLY A 34 7.696 2.521 34.541 1.00 40.97 C ATOM 447 O GLY A 34 6.863 3.254 35.074 1.00 82.17 O ATOM 0 H GLY A 34 8.390 -0.248 33.505 1.00 40.93 H new ATOM 0 HA2 GLY A 34 6.956 0.567 35.055 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.295 1.106 36.047 1.00 45.59 H new ATOM 451 N ASN A 35 8.454 2.903 33.517 1.00 32.51 N ATOM 452 CA ASN A 35 8.349 4.240 32.944 1.00 33.20 C ATOM 453 C ASN A 35 8.836 4.231 31.498 1.00 23.17 C ATOM 454 O ASN A 35 9.685 3.421 31.127 1.00 27.01 O ATOM 455 CB ASN A 35 9.186 5.231 33.755 1.00 54.51 C ATOM 456 CG ASN A 35 8.710 5.256 35.203 1.00 80.73 C ATOM 457 OD1 ASN A 35 7.528 5.483 35.467 1.00117.80 O ATOM 458 ND2 ASN A 35 9.565 5.034 36.163 1.00220.46 N ATOM 0 H ASN A 35 9.147 2.305 33.067 1.00 32.51 H new ATOM 0 HA ASN A 35 7.303 4.546 32.971 1.00 33.20 H new ATOM 0 HB2 ASN A 35 10.238 4.949 33.715 1.00 54.51 H new ATOM 0 HB3 ASN A 35 9.106 6.227 33.320 1.00 54.51 H new ATOM 0 HD21 ASN A 35 9.256 5.048 37.135 1.00220.46 H new ATOM 0 HD22 ASN A 35 10.543 4.846 35.942 1.00220.46 H new ATOM 465 N PHE A 36 8.290 5.130 30.684 1.00 35.72 N ATOM 466 CA PHE A 36 8.663 5.221 29.282 1.00 33.41 C ATOM 467 C PHE A 36 9.649 6.361 29.052 1.00 28.51 C ATOM 468 O PHE A 36 9.530 7.430 29.653 1.00 45.23 O ATOM 469 CB PHE A 36 7.405 5.457 28.458 1.00 67.53 C ATOM 470 CG PHE A 36 6.515 4.242 28.552 1.00 86.71 C ATOM 471 CD1 PHE A 36 5.503 4.192 29.517 1.00106.51 C ATOM 472 CD2 PHE A 36 6.702 3.166 27.677 1.00 99.48 C ATOM 473 CE1 PHE A 36 4.676 3.066 29.606 1.00134.48 C ATOM 474 CE2 PHE A 36 5.875 2.040 27.765 1.00134.27 C ATOM 475 CZ PHE A 36 4.860 1.990 28.730 1.00149.48 C ATOM 0 H PHE A 36 7.585 5.807 30.976 1.00 35.72 H new ATOM 0 HA PHE A 36 9.146 4.291 28.981 1.00 33.41 H new ATOM 0 HB2 PHE A 36 6.877 6.338 28.822 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.668 5.650 27.418 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.360 5.022 30.193 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.485 3.204 26.934 1.00 99.48 H new ATOM 0 HE1 PHE A 36 3.895 3.028 30.351 1.00134.48 H new ATOM 0 HE2 PHE A 36 6.019 1.210 27.089 1.00134.27 H new ATOM 0 HZ PHE A 36 4.221 1.122 28.798 1.00149.48 H new ATOM 485 N THR A 37 10.619 6.128 28.173 1.00 20.06 N ATOM 486 CA THR A 37 11.618 7.133 27.862 1.00 27.18 C ATOM 487 C THR A 37 12.299 6.794 26.541 1.00 41.87 C ATOM 488 O THR A 37 12.729 5.661 26.326 1.00169.86 O ATOM 489 CB THR A 37 12.661 7.204 28.979 1.00 26.52 C ATOM 490 OG1 THR A 37 13.570 8.261 28.708 1.00 81.95 O ATOM 491 CG2 THR A 37 13.420 5.880 29.057 1.00 75.69 C ATOM 0 H THR A 37 10.731 5.250 27.666 1.00 20.06 H new ATOM 0 HA THR A 37 11.127 8.102 27.775 1.00 27.18 H new ATOM 0 HB THR A 37 12.163 7.388 29.931 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.238 8.309 29.423 1.00 81.95 H new ATOM 0 HG21 THR A 37 14.163 5.933 29.853 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.720 5.071 29.266 1.00 75.69 H new ATOM 0 HG23 THR A 37 13.920 5.691 28.107 1.00 75.69 H new ATOM 499 N GLU A 38 12.378 7.781 25.663 1.00 26.53 N ATOM 500 CA GLU A 38 12.999 7.597 24.351 1.00 30.29 C ATOM 501 C GLU A 38 14.508 7.824 24.422 1.00 25.39 C ATOM 502 O GLU A 38 15.029 8.306 25.427 1.00 51.60 O ATOM 503 CB GLU A 38 12.387 8.573 23.346 1.00 54.82 C ATOM 504 CG GLU A 38 10.934 8.183 23.074 1.00165.84 C ATOM 505 CD GLU A 38 10.275 9.219 22.170 1.00292.92 C ATOM 506 OE1 GLU A 38 9.174 8.963 21.712 1.00414.19 O ATOM 507 OE2 GLU A 38 10.881 10.254 21.950 1.00537.65 O1- ATOM 0 H GLU A 38 12.021 8.721 25.831 1.00 26.53 H new ATOM 0 HA GLU A 38 12.816 6.572 24.030 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.435 9.590 23.736 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.958 8.560 22.417 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.895 7.201 22.603 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.387 8.108 24.014 1.00165.84 H new ATOM 514 N CYS A 39 15.201 7.475 23.340 1.00 15.84 N ATOM 515 CA CYS A 39 16.649 7.644 23.272 1.00 14.30 C ATOM 516 C CYS A 39 17.014 9.118 23.477 1.00 22.31 C ATOM 517 O CYS A 39 16.213 10.001 23.166 1.00 32.92 O ATOM 518 CB CYS A 39 17.150 7.166 21.906 1.00 18.08 C ATOM 519 SG CYS A 39 16.028 7.758 20.614 1.00 17.41 S ATOM 0 H CYS A 39 14.783 7.074 22.500 1.00 15.84 H new ATOM 0 HA CYS A 39 17.120 7.054 24.058 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.159 7.538 21.726 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.203 6.077 21.886 1.00 18.08 H new ATOM 524 N PRO A 40 18.187 9.412 23.993 1.00 27.27 N ATOM 525 CA PRO A 40 18.617 10.820 24.233 1.00 47.66 C ATOM 526 C PRO A 40 19.024 11.524 22.941 1.00 71.54 C ATOM 527 O PRO A 40 19.752 10.967 22.119 1.00 87.70 O ATOM 528 CB PRO A 40 19.808 10.664 25.186 1.00 53.85 C ATOM 529 CG PRO A 40 20.407 9.346 24.819 1.00 46.04 C ATOM 530 CD PRO A 40 19.233 8.453 24.401 1.00 25.70 C ATOM 0 HA PRO A 40 17.818 11.439 24.641 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.525 11.475 25.061 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.488 10.679 26.228 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.124 9.456 24.005 1.00 46.04 H new ATOM 0 HG3 PRO A 40 20.946 8.914 25.662 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.508 7.789 23.582 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.898 7.822 25.224 1.00 25.70 H new ATOM 538 N GLY A 41 18.553 12.753 22.778 1.00105.24 N ATOM 539 CA GLY A 41 18.875 13.536 21.589 1.00147.55 C ATOM 540 C GLY A 41 20.368 13.829 21.519 1.00161.74 C ATOM 541 O GLY A 41 20.970 13.795 20.447 1.00244.37 O ATOM 0 H GLY A 41 17.950 13.229 23.449 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.565 12.993 20.696 1.00147.55 H new ATOM 0 HA3 GLY A 41 18.317 14.472 21.603 1.00147.55 H new ATOM 545 N LEU A 42 20.956 14.126 22.676 1.00162.48 N ATOM 546 CA LEU A 42 22.386 14.436 22.760 1.00191.48 C ATOM 547 C LEU A 42 23.132 13.319 23.482 1.00166.66 C ATOM 548 O LEU A 42 22.630 12.743 24.448 1.00251.38 O ATOM 549 CB LEU A 42 22.587 15.746 23.526 1.00307.99 C ATOM 550 CG LEU A 42 21.784 16.871 22.861 1.00452.28 C ATOM 551 CD1 LEU A 42 21.937 18.152 23.686 1.00681.24 C ATOM 552 CD2 LEU A 42 22.301 17.115 21.433 1.00527.46 C ATOM 0 H LEU A 42 20.466 14.159 23.570 1.00162.48 H new ATOM 0 HA LEU A 42 22.778 14.533 21.748 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.269 15.624 24.561 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.645 16.006 23.546 1.00307.99 H new ATOM 0 HG LEU A 42 20.733 16.584 22.813 1.00452.28 H new ATOM 0 HD11 LEU A 42 21.368 18.956 23.219 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.562 17.982 24.695 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.990 18.431 23.732 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.725 17.915 20.969 1.00527.46 H new ATOM 0 HD22 LEU A 42 23.352 17.400 21.470 1.00527.46 H new ATOM 0 HD23 LEU A 42 22.193 16.203 20.846 1.00527.46 H new ATOM 564 N THR A 43 24.338 13.026 23.010 1.00178.52 N ATOM 565 CA THR A 43 25.155 11.983 23.617 1.00240.84 C ATOM 566 C THR A 43 25.644 12.433 25.000 1.00372.31 C ATOM 567 O THR A 43 25.812 13.629 25.237 1.00500.13 O ATOM 568 CB THR A 43 26.346 11.681 22.703 1.00354.13 C ATOM 569 OG1 THR A 43 26.964 12.902 22.319 1.00508.50 O ATOM 570 CG2 THR A 43 25.859 10.941 21.457 1.00463.04 C ATOM 0 H THR A 43 24.770 13.493 22.213 1.00178.52 H new ATOM 0 HA THR A 43 24.558 11.079 23.742 1.00240.84 H new ATOM 0 HB THR A 43 27.066 11.058 23.234 1.00354.13 H new ATOM 0 HG1 THR A 43 27.623 12.728 21.614 1.00508.50 H new ATOM 0 HG21 THR A 43 26.707 10.726 20.807 1.00463.04 H new ATOM 0 HG22 THR A 43 25.382 10.006 21.752 1.00463.04 H new ATOM 0 HG23 THR A 43 25.140 11.562 20.923 1.00463.04 H new ATOM 578 N PRO A 44 25.863 11.517 25.923 1.00488.39 N ATOM 579 CA PRO A 44 26.324 11.863 27.303 1.00760.13 C ATOM 580 C PRO A 44 27.802 12.251 27.353 1.00735.36 C ATOM 581 O PRO A 44 28.275 12.781 28.359 1.00999.99 O ATOM 582 CB PRO A 44 26.061 10.574 28.093 1.00999.99 C ATOM 583 CG PRO A 44 26.224 9.485 27.086 1.00856.94 C ATOM 584 CD PRO A 44 25.706 10.055 25.761 1.00548.09 C ATOM 0 HA PRO A 44 25.805 12.734 27.703 1.00760.13 H new ATOM 0 HB2 PRO A 44 26.765 10.462 28.918 1.00999.99 H new ATOM 0 HB3 PRO A 44 25.060 10.570 28.525 1.00999.99 H new ATOM 0 HG2 PRO A 44 27.269 9.186 27.000 1.00856.94 H new ATOM 0 HG3 PRO A 44 25.661 8.598 27.376 1.00856.94 H new ATOM 0 HD2 PRO A 44 26.280 9.682 24.913 1.00548.09 H new ATOM 0 HD3 PRO A 44 24.666 9.781 25.587 1.00548.09 H new ATOM 592 N ILE A 45 28.529 11.977 26.276 1.00518.33 N ATOM 593 CA ILE A 45 29.945 12.295 26.231 1.00582.79 C ATOM 594 C ILE A 45 30.179 13.764 26.571 1.00795.93 C ATOM 595 O ILE A 45 31.268 14.146 26.998 1.00898.75 O ATOM 596 CB ILE A 45 30.495 11.987 24.839 1.00474.41 C ATOM 597 CG1 ILE A 45 29.768 12.836 23.794 1.00516.90 C ATOM 598 CG2 ILE A 45 30.286 10.504 24.525 1.00760.75 C ATOM 599 CD1 ILE A 45 30.333 12.537 22.405 1.00566.81 C ATOM 0 H ILE A 45 28.162 11.539 25.431 1.00518.33 H new ATOM 0 HA ILE A 45 30.465 11.685 26.970 1.00582.79 H new ATOM 0 HB ILE A 45 31.559 12.220 24.814 1.00474.41 H new ATOM 0 HG12 ILE A 45 28.699 12.622 23.817 1.00516.90 H new ATOM 0 HG13 ILE A 45 29.886 13.895 24.025 1.00516.90 H new ATOM 0 HG21 ILE A 45 30.678 10.284 23.532 1.00760.75 H new ATOM 0 HG22 ILE A 45 30.809 9.898 25.265 1.00760.75 H new ATOM 0 HG23 ILE A 45 29.221 10.272 24.554 1.00760.75 H new ATOM 0 HD11 ILE A 45 29.813 13.143 21.663 1.00566.81 H new ATOM 0 HD12 ILE A 45 31.397 12.774 22.386 1.00566.81 H new ATOM 0 HD13 ILE A 45 30.192 11.481 22.174 1.00566.81 H new ATOM 611 N ALA A 46 29.148 14.581 26.377 1.00999.99 N ATOM 612 CA ALA A 46 29.248 16.006 26.667 1.00999.99 C ATOM 613 C ALA A 46 29.791 16.232 28.074 1.00999.99 C ATOM 614 O ALA A 46 30.099 15.254 28.733 1.00999.99 O ATOM 615 CB ALA A 46 27.874 16.662 26.538 1.00999.99 C ATOM 616 OXT ALA A 46 29.886 17.382 28.474 1.00999.99 O ATOM 0 H ALA A 46 28.239 14.282 26.022 1.00999.99 H new ATOM 0 HA ALA A 46 29.935 16.455 25.949 1.00999.99 H new ATOM 0 HB1 ALA A 46 27.957 17.727 26.756 1.00999.99 H new ATOM 0 HB2 ALA A 46 27.501 16.528 25.523 1.00999.99 H new ATOM 0 HB3 ALA A 46 27.183 16.200 27.243 1.00999.99 H new TER 622 ALA A 46