USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 269 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 16 ASN :FLIP amide:sc= -3.61! C(o=-13!,f=-9.3!) USER MOD Set 1.2: A 35 ASN : amide:sc= -5.66 K(o=-9.3,f=-14!) USER MOD Single : A 1 GLY N :NH3+ 171:sc= 0 (180deg=-0.0837) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0.192 K(o=0.19,f=-3.3!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00146 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.523 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.518 K(o=-0.52,f=-1.7!) USER MOD Single : A 30 GLN : amide:sc= -0.427 X(o=-0.43,f=-0.44) USER MOD Single : A 37 SER OG : rot -145:sc= 0.873 USER MOD Single : A 40 GLN : amide:sc= -0.286 K(o=-0.29,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.744 -3.168 -12.720 1.00 53.44 N ATOM 2 CA GLY A 1 3.867 -2.104 -11.741 1.00 51.03 C ATOM 3 C GLY A 1 5.274 -1.545 -11.668 1.00 53.43 C ATOM 4 O GLY A 1 5.760 -1.210 -10.588 1.00 74.50 O ATOM 0 H1 GLY A 1 2.811 -3.619 -12.627 1.00 53.44 H new ATOM 0 H2 GLY A 1 3.844 -2.773 -13.677 1.00 53.44 H new ATOM 0 H3 GLY A 1 4.489 -3.876 -12.559 1.00 53.44 H new ATOM 0 HA2 GLY A 1 3.173 -1.302 -11.991 1.00 51.03 H new ATOM 0 HA3 GLY A 1 3.578 -2.481 -10.760 1.00 51.03 H new ATOM 8 N SER A 2 5.929 -1.444 -12.819 1.00 63.41 N ATOM 9 CA SER A 2 7.291 -0.926 -12.881 1.00 30.14 C ATOM 10 C SER A 2 7.378 0.451 -12.231 1.00 4.34 C ATOM 11 O SER A 2 8.109 0.646 -11.260 1.00 73.14 O ATOM 12 CB SER A 2 7.765 -0.849 -14.333 1.00 23.04 C ATOM 13 OG SER A 2 8.361 -2.068 -14.741 1.00 42.33 O ATOM 0 H SER A 2 5.539 -1.714 -13.722 1.00 63.41 H new ATOM 0 HA SER A 2 7.939 -1.609 -12.332 1.00 30.14 H new ATOM 0 HB2 SER A 2 6.921 -0.618 -14.983 1.00 23.04 H new ATOM 0 HB3 SER A 2 8.482 -0.036 -14.442 1.00 23.04 H new ATOM 0 HG SER A 2 8.654 -1.993 -15.673 1.00 42.33 H new ATOM 19 N GLN A 3 6.628 1.404 -12.775 1.00 61.12 N ATOM 20 CA GLN A 3 6.621 2.763 -12.249 1.00 45.52 C ATOM 21 C GLN A 3 6.010 2.804 -10.852 1.00 62.43 C ATOM 22 O GLN A 3 5.210 1.942 -10.488 1.00 60.32 O ATOM 23 CB GLN A 3 5.842 3.690 -13.185 1.00 3.34 C ATOM 24 CG GLN A 3 4.359 3.369 -13.264 1.00 61.13 C ATOM 25 CD GLN A 3 3.968 2.739 -14.588 1.00 13.30 C ATOM 26 OE1 GLN A 3 4.704 1.921 -15.140 1.00 23.21 O ATOM 27 NE2 GLN A 3 2.804 3.116 -15.102 1.00 21.21 N ATOM 0 H GLN A 3 6.018 1.260 -13.579 1.00 61.12 H new ATOM 0 HA GLN A 3 7.654 3.105 -12.184 1.00 45.52 H new ATOM 0 HB2 GLN A 3 5.965 4.719 -12.848 1.00 3.34 H new ATOM 0 HB3 GLN A 3 6.272 3.628 -14.185 1.00 3.34 H new ATOM 0 HG2 GLN A 3 4.094 2.692 -12.452 1.00 61.13 H new ATOM 0 HG3 GLN A 3 3.785 4.284 -13.117 1.00 61.13 H new ATOM 0 HE21 GLN A 3 2.226 3.797 -14.610 1.00 21.21 H new ATOM 0 HE22 GLN A 3 2.487 2.725 -15.989 1.00 21.21 H new ATOM 36 N ASP A 4 6.395 3.810 -10.073 1.00 61.23 N ATOM 37 CA ASP A 4 5.885 3.963 -8.715 1.00 72.45 C ATOM 38 C ASP A 4 6.042 5.402 -8.236 1.00 14.12 C ATOM 39 O ASP A 4 6.190 5.656 -7.040 1.00 64.12 O ATOM 40 CB ASP A 4 6.615 3.013 -7.764 1.00 62.31 C ATOM 41 CG ASP A 4 8.112 2.989 -8.004 1.00 43.31 C ATOM 42 OD1 ASP A 4 8.671 4.046 -8.368 1.00 55.14 O1- ATOM 43 OD2 ASP A 4 8.725 1.915 -7.829 1.00 44.12 O ATOM 0 H ASP A 4 7.058 4.531 -10.359 1.00 61.23 H new ATOM 0 HA ASP A 4 4.824 3.714 -8.721 1.00 72.45 H new ATOM 0 HB2 ASP A 4 6.420 3.314 -6.735 1.00 62.31 H new ATOM 0 HB3 ASP A 4 6.215 2.006 -7.883 1.00 62.31 H new ATOM 48 N VAL A 5 6.008 6.341 -9.176 1.00 42.03 N ATOM 49 CA VAL A 5 6.146 7.755 -8.849 1.00 24.03 C ATOM 50 C VAL A 5 4.782 8.415 -8.677 1.00 12.02 C ATOM 51 O VAL A 5 3.750 7.833 -9.013 1.00 33.40 O ATOM 52 CB VAL A 5 6.934 8.508 -9.937 1.00 41.45 C ATOM 53 CG1 VAL A 5 7.618 9.734 -9.351 1.00 12.12 C ATOM 54 CG2 VAL A 5 7.948 7.586 -10.596 1.00 73.41 C ATOM 0 H VAL A 5 5.886 6.148 -10.170 1.00 42.03 H new ATOM 0 HA VAL A 5 6.695 7.810 -7.909 1.00 24.03 H new ATOM 0 HB VAL A 5 6.232 8.844 -10.701 1.00 41.45 H new ATOM 0 HG11 VAL A 5 8.170 10.253 -10.135 1.00 12.12 H new ATOM 0 HG12 VAL A 5 6.867 10.404 -8.932 1.00 12.12 H new ATOM 0 HG13 VAL A 5 8.308 9.425 -8.566 1.00 12.12 H new ATOM 0 HG21 VAL A 5 8.495 8.135 -11.362 1.00 73.41 H new ATOM 0 HG22 VAL A 5 8.647 7.217 -9.845 1.00 73.41 H new ATOM 0 HG23 VAL A 5 7.430 6.744 -11.054 1.00 73.41 H new ATOM 64 N THR A 6 4.784 9.635 -8.149 1.00 14.11 N ATOM 65 CA THR A 6 3.547 10.375 -7.931 1.00 1.24 C ATOM 66 C THR A 6 3.180 11.207 -9.154 1.00 54.12 C ATOM 67 O THR A 6 2.316 12.081 -9.087 1.00 54.54 O ATOM 68 CB THR A 6 3.657 11.304 -6.707 1.00 12.13 C ATOM 69 OG1 THR A 6 4.738 10.883 -5.867 1.00 64.32 O ATOM 70 CG2 THR A 6 2.361 11.305 -5.910 1.00 3.21 C ATOM 0 H THR A 6 5.628 10.132 -7.864 1.00 14.11 H new ATOM 0 HA THR A 6 2.766 9.637 -7.750 1.00 1.24 H new ATOM 0 HB THR A 6 3.847 12.316 -7.064 1.00 12.13 H new ATOM 0 HG1 THR A 6 4.802 11.480 -5.092 1.00 64.32 H new ATOM 0 HG21 THR A 6 2.463 11.968 -5.051 1.00 3.21 H new ATOM 0 HG22 THR A 6 1.545 11.654 -6.543 1.00 3.21 H new ATOM 0 HG23 THR A 6 2.146 10.294 -5.565 1.00 3.21 H new ATOM 78 N CYS A 7 3.842 10.929 -10.272 1.00 22.04 N ATOM 79 CA CYS A 7 3.585 11.651 -11.512 1.00 23.11 C ATOM 80 C CYS A 7 2.165 11.394 -12.007 1.00 51.23 C ATOM 81 O CYS A 7 1.375 10.728 -11.340 1.00 14.12 O ATOM 82 CB CYS A 7 4.594 11.238 -12.586 1.00 31.11 C ATOM 83 SG CYS A 7 6.328 11.276 -12.030 1.00 22.12 S ATOM 0 H CYS A 7 4.561 10.209 -10.345 1.00 22.04 H new ATOM 0 HA CYS A 7 3.694 12.717 -11.312 1.00 23.11 H new ATOM 0 HB2 CYS A 7 4.355 10.230 -12.926 1.00 31.11 H new ATOM 0 HB3 CYS A 7 4.485 11.899 -13.446 1.00 31.11 H new ATOM 88 N SER A 8 1.849 11.927 -13.183 1.00 43.03 N ATOM 89 CA SER A 8 0.523 11.759 -13.768 1.00 0.33 C ATOM 90 C SER A 8 0.548 10.716 -14.880 1.00 25.30 C ATOM 91 O SER A 8 1.501 9.946 -15.005 1.00 73.21 O ATOM 92 CB SER A 8 0.010 13.093 -14.314 1.00 33.22 C ATOM 93 OG SER A 8 -1.299 13.367 -13.844 1.00 22.33 O ATOM 0 H SER A 8 2.493 12.479 -13.750 1.00 43.03 H new ATOM 0 HA SER A 8 -0.151 11.413 -12.985 1.00 0.33 H new ATOM 0 HB2 SER A 8 0.683 13.896 -14.013 1.00 33.22 H new ATOM 0 HB3 SER A 8 0.011 13.068 -15.404 1.00 33.22 H new ATOM 0 HG SER A 8 -1.603 14.225 -14.206 1.00 22.33 H new ATOM 99 N LEU A 9 -0.506 10.698 -15.688 1.00 74.44 N ATOM 100 CA LEU A 9 -0.607 9.749 -16.793 1.00 23.41 C ATOM 101 C LEU A 9 0.397 10.084 -17.892 1.00 11.22 C ATOM 102 O LEU A 9 1.296 9.297 -18.186 1.00 1.14 O ATOM 103 CB LEU A 9 -2.026 9.752 -17.365 1.00 22.11 C ATOM 104 CG LEU A 9 -3.156 9.959 -16.356 1.00 72.33 C ATOM 105 CD1 LEU A 9 -3.765 11.344 -16.514 1.00 33.23 C ATOM 106 CD2 LEU A 9 -4.221 8.885 -16.519 1.00 71.43 C ATOM 0 H LEU A 9 -1.303 11.329 -15.600 1.00 74.44 H new ATOM 0 HA LEU A 9 -0.379 8.755 -16.408 1.00 23.41 H new ATOM 0 HB2 LEU A 9 -2.091 10.537 -18.119 1.00 22.11 H new ATOM 0 HB3 LEU A 9 -2.192 8.804 -17.877 1.00 22.11 H new ATOM 0 HG LEU A 9 -2.739 9.879 -15.352 1.00 72.33 H new ATOM 0 HD11 LEU A 9 -4.568 11.474 -15.788 1.00 33.23 H new ATOM 0 HD12 LEU A 9 -2.998 12.100 -16.346 1.00 33.23 H new ATOM 0 HD13 LEU A 9 -4.166 11.452 -17.522 1.00 33.23 H new ATOM 0 HD21 LEU A 9 -5.017 9.049 -15.793 1.00 71.43 H new ATOM 0 HD22 LEU A 9 -4.634 8.932 -17.527 1.00 71.43 H new ATOM 0 HD23 LEU A 9 -3.776 7.904 -16.355 1.00 71.43 H new ATOM 118 N GLY A 10 0.238 11.259 -18.493 1.00 5.13 N ATOM 119 CA GLY A 10 1.139 11.678 -19.551 1.00 4.44 C ATOM 120 C GLY A 10 2.354 12.415 -19.021 1.00 12.54 C ATOM 121 O GLY A 10 2.729 13.464 -19.542 1.00 1.11 O ATOM 0 H GLY A 10 -0.498 11.928 -18.266 1.00 5.13 H new ATOM 0 HA2 GLY A 10 1.465 10.803 -20.113 1.00 4.44 H new ATOM 0 HA3 GLY A 10 0.602 12.322 -20.247 1.00 4.44 H new ATOM 125 N TYR A 11 2.968 11.865 -17.979 1.00 32.02 N ATOM 126 CA TYR A 11 4.144 12.478 -17.374 1.00 64.54 C ATOM 127 C TYR A 11 5.158 11.416 -16.956 1.00 3.51 C ATOM 128 O TYR A 11 4.793 10.285 -16.637 1.00 51.42 O ATOM 129 CB TYR A 11 3.741 13.320 -16.163 1.00 3.03 C ATOM 130 CG TYR A 11 2.960 14.564 -16.523 1.00 72.53 C ATOM 131 CD1 TYR A 11 1.625 14.485 -16.898 1.00 20.14 C ATOM 132 CD2 TYR A 11 3.559 15.818 -16.487 1.00 51.35 C ATOM 133 CE1 TYR A 11 0.908 15.619 -17.229 1.00 14.22 C ATOM 134 CE2 TYR A 11 2.848 16.957 -16.814 1.00 63.44 C ATOM 135 CZ TYR A 11 1.524 16.852 -17.185 1.00 2.02 C ATOM 136 OH TYR A 11 0.813 17.984 -17.512 1.00 32.21 O ATOM 0 H TYR A 11 2.670 10.996 -17.536 1.00 32.02 H new ATOM 0 HA TYR A 11 4.609 13.125 -18.118 1.00 64.54 H new ATOM 0 HB2 TYR A 11 3.142 12.708 -15.488 1.00 3.03 H new ATOM 0 HB3 TYR A 11 4.639 13.610 -15.618 1.00 3.03 H new ATOM 0 HD1 TYR A 11 1.139 13.521 -16.931 1.00 20.14 H new ATOM 0 HD2 TYR A 11 4.596 15.903 -16.199 1.00 51.35 H new ATOM 0 HE1 TYR A 11 -0.129 15.540 -17.520 1.00 14.22 H new ATOM 0 HE2 TYR A 11 3.327 17.924 -16.779 1.00 63.44 H new ATOM 0 HH TYR A 11 1.393 18.770 -17.429 1.00 32.21 H new ATOM 146 N PHE A 12 6.432 11.792 -16.958 1.00 33.35 N ATOM 147 CA PHE A 12 7.501 10.874 -16.579 1.00 15.55 C ATOM 148 C PHE A 12 8.556 11.585 -15.738 1.00 32.24 C ATOM 149 O PHE A 12 8.755 12.795 -15.840 1.00 24.43 O ATOM 150 CB PHE A 12 8.148 10.268 -17.826 1.00 43.10 C ATOM 151 CG PHE A 12 8.864 11.276 -18.678 1.00 44.32 C ATOM 152 CD1 PHE A 12 8.154 12.149 -19.487 1.00 2.45 C ATOM 153 CD2 PHE A 12 10.248 11.351 -18.672 1.00 71.33 C ATOM 154 CE1 PHE A 12 8.809 13.079 -20.272 1.00 24.45 C ATOM 155 CE2 PHE A 12 10.909 12.277 -19.455 1.00 4.40 C ATOM 156 CZ PHE A 12 10.190 13.142 -20.257 1.00 53.45 C ATOM 0 H PHE A 12 6.750 12.726 -17.218 1.00 33.35 H new ATOM 0 HA PHE A 12 7.064 10.074 -15.981 1.00 15.55 H new ATOM 0 HB2 PHE A 12 8.853 9.495 -17.521 1.00 43.10 H new ATOM 0 HB3 PHE A 12 7.379 9.779 -18.424 1.00 43.10 H new ATOM 0 HD1 PHE A 12 7.075 12.102 -19.504 1.00 2.45 H new ATOM 0 HD2 PHE A 12 10.816 10.677 -18.048 1.00 71.33 H new ATOM 0 HE1 PHE A 12 8.243 13.755 -20.896 1.00 24.45 H new ATOM 0 HE2 PHE A 12 11.988 12.325 -19.440 1.00 4.40 H new ATOM 0 HZ PHE A 12 10.706 13.866 -20.871 1.00 53.45 H new ATOM 166 N PRO A 13 9.249 10.816 -14.884 1.00 52.35 N ATOM 167 CA PRO A 13 10.296 11.350 -14.009 1.00 13.04 C ATOM 168 C PRO A 13 11.537 11.778 -14.783 1.00 23.43 C ATOM 169 O PRO A 13 11.624 11.579 -15.996 1.00 33.53 O ATOM 170 CB PRO A 13 10.621 10.172 -13.086 1.00 3.10 C ATOM 171 CG PRO A 13 10.242 8.962 -13.867 1.00 42.04 C ATOM 172 CD PRO A 13 9.064 9.366 -14.709 1.00 55.22 C ATOM 0 HA PRO A 13 9.968 12.246 -13.481 1.00 13.04 H new ATOM 0 HB2 PRO A 13 11.678 10.157 -12.821 1.00 3.10 H new ATOM 0 HB3 PRO A 13 10.060 10.233 -12.154 1.00 3.10 H new ATOM 0 HG2 PRO A 13 11.070 8.625 -14.490 1.00 42.04 H new ATOM 0 HG3 PRO A 13 9.984 8.135 -13.205 1.00 42.04 H new ATOM 0 HD2 PRO A 13 9.056 8.844 -15.666 1.00 55.22 H new ATOM 0 HD3 PRO A 13 8.120 9.138 -14.214 1.00 55.22 H new ATOM 180 N CYS A 14 12.496 12.367 -14.077 1.00 1.35 N ATOM 181 CA CYS A 14 13.733 12.823 -14.698 1.00 5.20 C ATOM 182 C CYS A 14 14.904 11.930 -14.299 1.00 20.40 C ATOM 183 O CYS A 14 15.373 11.114 -15.091 1.00 14.14 O ATOM 184 CB CYS A 14 14.024 14.273 -14.299 1.00 71.43 C ATOM 185 SG CYS A 14 13.052 15.507 -15.221 1.00 53.12 S ATOM 0 H CYS A 14 12.440 12.540 -13.073 1.00 1.35 H new ATOM 0 HA CYS A 14 13.609 12.768 -15.780 1.00 5.20 H new ATOM 0 HB2 CYS A 14 13.826 14.392 -13.234 1.00 71.43 H new ATOM 0 HB3 CYS A 14 15.084 14.474 -14.451 1.00 71.43 H new ATOM 190 N GLY A 15 15.372 12.092 -13.064 1.00 75.12 N ATOM 191 CA GLY A 15 16.483 11.294 -12.582 1.00 53.42 C ATOM 192 C GLY A 15 16.408 11.036 -11.090 1.00 10.53 C ATOM 193 O GLY A 15 15.597 10.232 -10.632 1.00 51.22 O ATOM 0 H GLY A 15 15.001 12.762 -12.390 1.00 75.12 H new ATOM 0 HA2 GLY A 15 16.499 10.342 -13.112 1.00 53.42 H new ATOM 0 HA3 GLY A 15 17.419 11.803 -12.813 1.00 53.42 H new ATOM 197 N ASN A 16 17.255 11.722 -10.329 1.00 74.32 N ATOM 198 CA ASN A 16 17.283 11.561 -8.880 1.00 11.32 C ATOM 199 C ASN A 16 16.080 12.243 -8.234 1.00 51.05 C ATOM 200 O ASN A 16 15.413 11.664 -7.376 1.00 54.13 O ATOM 201 CB ASN A 16 18.578 12.139 -8.306 1.00 62.22 C ATOM 202 CG ASN A 16 18.700 13.632 -8.542 1.00 1.30 C ATOM 203 OD1 ASN A 16 19.194 14.008 -9.715 1.00 5.34 O flip ATOM 204 ND2 ASN A 16 18.352 14.437 -7.678 1.00 32.11 N flip ATOM 0 H ASN A 16 17.931 12.394 -10.692 1.00 74.32 H new ATOM 0 HA ASN A 16 17.238 10.495 -8.657 1.00 11.32 H new ATOM 0 HB2 ASN A 16 18.619 11.939 -7.235 1.00 62.22 H new ATOM 0 HB3 ASN A 16 19.431 11.632 -8.758 1.00 62.22 H new ATOM 0 HD21 ASN A 16 17.977 14.102 -6.790 1.00 32.11 H new ATOM 0 HD22 ASN A 16 18.438 15.439 -7.850 1.00 32.11 H new ATOM 211 N ILE A 17 15.808 13.473 -8.654 1.00 50.04 N ATOM 212 CA ILE A 17 14.685 14.233 -8.119 1.00 34.32 C ATOM 213 C ILE A 17 13.355 13.657 -8.596 1.00 25.43 C ATOM 214 O ILE A 17 12.293 14.014 -8.086 1.00 71.11 O ATOM 215 CB ILE A 17 14.764 15.716 -8.524 1.00 4.35 C ATOM 216 CG1 ILE A 17 16.163 16.270 -8.245 1.00 74.23 C ATOM 217 CG2 ILE A 17 13.711 16.524 -7.780 1.00 3.44 C ATOM 218 CD1 ILE A 17 16.306 17.740 -8.566 1.00 24.33 C ATOM 0 H ILE A 17 16.350 13.965 -9.364 1.00 50.04 H new ATOM 0 HA ILE A 17 14.743 14.159 -7.033 1.00 34.32 H new ATOM 0 HB ILE A 17 14.569 15.797 -9.593 1.00 4.35 H new ATOM 0 HG12 ILE A 17 16.405 16.111 -7.194 1.00 74.23 H new ATOM 0 HG13 ILE A 17 16.891 15.707 -8.829 1.00 74.23 H new ATOM 0 HG21 ILE A 17 13.779 17.571 -8.077 1.00 3.44 H new ATOM 0 HG22 ILE A 17 12.720 16.141 -8.023 1.00 3.44 H new ATOM 0 HG23 ILE A 17 13.879 16.439 -6.706 1.00 3.44 H new ATOM 0 HD11 ILE A 17 17.323 18.064 -8.344 1.00 24.33 H new ATOM 0 HD12 ILE A 17 16.096 17.904 -9.623 1.00 24.33 H new ATOM 0 HD13 ILE A 17 15.602 18.314 -7.963 1.00 24.33 H new ATOM 230 N THR A 18 13.422 12.763 -9.577 1.00 74.12 N ATOM 231 CA THR A 18 12.224 12.137 -10.124 1.00 14.13 C ATOM 232 C THR A 18 11.232 13.184 -10.616 1.00 22.53 C ATOM 233 O THR A 18 10.027 12.939 -10.664 1.00 70.35 O ATOM 234 CB THR A 18 11.531 11.242 -9.078 1.00 32.31 C ATOM 235 OG1 THR A 18 12.317 11.188 -7.882 1.00 34.41 O ATOM 236 CG2 THR A 18 11.326 9.836 -9.620 1.00 41.21 C ATOM 0 H THR A 18 14.293 12.456 -10.009 1.00 74.12 H new ATOM 0 HA THR A 18 12.545 11.521 -10.964 1.00 14.13 H new ATOM 0 HB THR A 18 10.556 11.673 -8.852 1.00 32.31 H new ATOM 0 HG1 THR A 18 11.869 10.619 -7.222 1.00 34.41 H new ATOM 0 HG21 THR A 18 10.835 9.223 -8.864 1.00 41.21 H new ATOM 0 HG22 THR A 18 10.703 9.878 -10.514 1.00 41.21 H new ATOM 0 HG23 THR A 18 12.292 9.398 -9.871 1.00 41.21 H new ATOM 244 N LYS A 19 11.748 14.352 -10.984 1.00 10.50 N ATOM 245 CA LYS A 19 10.907 15.438 -11.476 1.00 25.14 C ATOM 246 C LYS A 19 9.969 14.946 -12.573 1.00 22.41 C ATOM 247 O LYS A 19 10.414 14.525 -13.642 1.00 35.34 O ATOM 248 CB LYS A 19 11.775 16.581 -12.007 1.00 63.24 C ATOM 249 CG LYS A 19 11.586 17.888 -11.256 1.00 64.14 C ATOM 250 CD LYS A 19 11.287 19.037 -12.205 1.00 71.02 C ATOM 251 CE LYS A 19 11.511 20.384 -11.536 1.00 44.55 C ATOM 252 NZ LYS A 19 10.272 20.893 -10.884 1.00 30.24 N1+ ATOM 0 H LYS A 19 12.744 14.571 -10.951 1.00 10.50 H new ATOM 0 HA LYS A 19 10.304 15.803 -10.644 1.00 25.14 H new ATOM 0 HB2 LYS A 19 12.823 16.287 -11.950 1.00 63.24 H new ATOM 0 HB3 LYS A 19 11.546 16.741 -13.061 1.00 63.24 H new ATOM 0 HG2 LYS A 19 10.770 17.783 -10.541 1.00 64.14 H new ATOM 0 HG3 LYS A 19 12.485 18.113 -10.683 1.00 64.14 H new ATOM 0 HD2 LYS A 19 11.923 18.957 -13.087 1.00 71.02 H new ATOM 0 HD3 LYS A 19 10.255 18.967 -12.549 1.00 71.02 H new ATOM 0 HE2 LYS A 19 12.302 20.293 -10.791 1.00 44.55 H new ATOM 0 HE3 LYS A 19 11.854 21.105 -12.278 1.00 44.55 H new ATOM 0 HZ1 LYS A 19 10.466 21.813 -10.440 1.00 30.24 H new ATOM 0 HZ2 LYS A 19 9.525 21.005 -11.598 1.00 30.24 H new ATOM 0 HZ3 LYS A 19 9.959 20.217 -10.158 1.00 30.24 H new ATOM 266 N CYS A 20 8.669 15.003 -12.303 1.00 61.44 N ATOM 267 CA CYS A 20 7.668 14.564 -13.268 1.00 25.35 C ATOM 268 C CYS A 20 7.410 15.644 -14.315 1.00 21.04 C ATOM 269 O CYS A 20 7.010 16.761 -13.983 1.00 52.14 O ATOM 270 CB CYS A 20 6.363 14.209 -12.554 1.00 1.45 C ATOM 271 SG CYS A 20 6.581 13.141 -11.094 1.00 51.55 S ATOM 0 H CYS A 20 8.284 15.349 -11.424 1.00 61.44 H new ATOM 0 HA CYS A 20 8.051 13.678 -13.773 1.00 25.35 H new ATOM 0 HB2 CYS A 20 5.867 15.130 -12.247 1.00 1.45 H new ATOM 0 HB3 CYS A 20 5.699 13.710 -13.260 1.00 1.45 H new ATOM 276 N ILE A 21 7.644 15.304 -15.578 1.00 35.04 N ATOM 277 CA ILE A 21 7.436 16.243 -16.672 1.00 41.52 C ATOM 278 C ILE A 21 6.534 15.645 -17.747 1.00 20.33 C ATOM 279 O ILE A 21 6.402 14.428 -17.873 1.00 74.14 O ATOM 280 CB ILE A 21 8.771 16.665 -17.315 1.00 11.24 C ATOM 281 CG1 ILE A 21 9.652 15.438 -17.562 1.00 50.24 C ATOM 282 CG2 ILE A 21 9.491 17.670 -16.428 1.00 52.32 C ATOM 283 CD1 ILE A 21 10.812 15.707 -18.495 1.00 75.00 C ATOM 0 H ILE A 21 7.978 14.385 -15.868 1.00 35.04 H new ATOM 0 HA ILE A 21 6.954 17.122 -16.244 1.00 41.52 H new ATOM 0 HB ILE A 21 8.563 17.139 -18.274 1.00 11.24 H new ATOM 0 HG12 ILE A 21 10.039 15.080 -16.608 1.00 50.24 H new ATOM 0 HG13 ILE A 21 9.039 14.638 -17.978 1.00 50.24 H new ATOM 0 HG21 ILE A 21 10.432 17.959 -16.895 1.00 52.32 H new ATOM 0 HG22 ILE A 21 8.865 18.553 -16.296 1.00 52.32 H new ATOM 0 HG23 ILE A 21 9.692 17.219 -15.456 1.00 52.32 H new ATOM 0 HD11 ILE A 21 11.394 14.794 -18.625 1.00 75.00 H new ATOM 0 HD12 ILE A 21 10.432 16.036 -19.462 1.00 75.00 H new ATOM 0 HD13 ILE A 21 11.447 16.485 -18.071 1.00 75.00 H new ATOM 295 N PRO A 22 5.902 16.519 -18.543 1.00 40.42 N ATOM 296 CA PRO A 22 5.003 16.101 -19.623 1.00 34.22 C ATOM 297 C PRO A 22 5.752 15.443 -20.777 1.00 44.31 C ATOM 298 O PRO A 22 6.807 15.920 -21.196 1.00 15.01 O ATOM 299 CB PRO A 22 4.362 17.413 -20.080 1.00 42.43 C ATOM 300 CG PRO A 22 5.348 18.466 -19.709 1.00 31.33 C ATOM 301 CD PRO A 22 6.013 17.985 -18.449 1.00 63.31 C ATOM 0 HA PRO A 22 4.283 15.354 -19.288 1.00 34.22 H new ATOM 0 HB2 PRO A 22 4.173 17.408 -21.153 1.00 42.43 H new ATOM 0 HB3 PRO A 22 3.403 17.578 -19.588 1.00 42.43 H new ATOM 0 HG2 PRO A 22 6.079 18.614 -20.504 1.00 31.33 H new ATOM 0 HG3 PRO A 22 4.854 19.424 -19.548 1.00 31.33 H new ATOM 0 HD2 PRO A 22 7.053 18.307 -18.396 1.00 63.31 H new ATOM 0 HD3 PRO A 22 5.514 18.370 -17.559 1.00 63.31 H new ATOM 309 N GLN A 23 5.200 14.348 -21.288 1.00 54.13 N ATOM 310 CA GLN A 23 5.816 13.626 -22.394 1.00 31.42 C ATOM 311 C GLN A 23 6.199 14.579 -23.521 1.00 11.11 C ATOM 312 O GLN A 23 7.118 14.306 -24.294 1.00 4.44 O ATOM 313 CB GLN A 23 4.866 12.549 -22.921 1.00 44.31 C ATOM 314 CG GLN A 23 5.307 11.133 -22.590 1.00 61.44 C ATOM 315 CD GLN A 23 4.591 10.566 -21.380 1.00 31.40 C ATOM 316 OE1 GLN A 23 3.380 10.342 -21.410 1.00 21.51 O ATOM 317 NE2 GLN A 23 5.336 10.331 -20.307 1.00 74.24 N ATOM 0 H GLN A 23 4.327 13.941 -20.953 1.00 54.13 H new ATOM 0 HA GLN A 23 6.723 13.149 -22.022 1.00 31.42 H new ATOM 0 HB2 GLN A 23 3.873 12.718 -22.505 1.00 44.31 H new ATOM 0 HB3 GLN A 23 4.780 12.650 -24.003 1.00 44.31 H new ATOM 0 HG2 GLN A 23 5.124 10.489 -23.450 1.00 61.44 H new ATOM 0 HG3 GLN A 23 6.382 11.124 -22.408 1.00 61.44 H new ATOM 0 HE21 GLN A 23 6.336 10.532 -20.326 1.00 74.24 H new ATOM 0 HE22 GLN A 23 4.909 9.950 -19.463 1.00 74.24 H new ATOM 326 N PHE A 24 5.489 15.699 -23.609 1.00 54.42 N ATOM 327 CA PHE A 24 5.752 16.693 -24.642 1.00 62.30 C ATOM 328 C PHE A 24 7.226 17.089 -24.652 1.00 22.13 C ATOM 329 O PHE A 24 7.766 17.484 -25.685 1.00 23.44 O ATOM 330 CB PHE A 24 4.881 17.932 -24.422 1.00 62.41 C ATOM 331 CG PHE A 24 3.690 17.996 -25.335 1.00 63.24 C ATOM 332 CD1 PHE A 24 2.687 17.044 -25.255 1.00 31.01 C ATOM 333 CD2 PHE A 24 3.573 19.008 -26.273 1.00 63.42 C ATOM 334 CE1 PHE A 24 1.588 17.100 -26.093 1.00 32.43 C ATOM 335 CE2 PHE A 24 2.478 19.070 -27.115 1.00 14.44 C ATOM 336 CZ PHE A 24 1.485 18.114 -27.024 1.00 51.22 C ATOM 0 H PHE A 24 4.726 15.941 -22.976 1.00 54.42 H new ATOM 0 HA PHE A 24 5.505 16.251 -25.607 1.00 62.30 H new ATOM 0 HB2 PHE A 24 4.537 17.946 -23.388 1.00 62.41 H new ATOM 0 HB3 PHE A 24 5.489 18.825 -24.568 1.00 62.41 H new ATOM 0 HD1 PHE A 24 2.764 16.248 -24.529 1.00 31.01 H new ATOM 0 HD2 PHE A 24 4.347 19.758 -26.348 1.00 63.42 H new ATOM 0 HE1 PHE A 24 0.812 16.352 -26.019 1.00 32.43 H new ATOM 0 HE2 PHE A 24 2.399 19.864 -27.842 1.00 14.44 H new ATOM 0 HZ PHE A 24 0.629 18.160 -27.681 1.00 51.22 H new ATOM 346 N TRP A 25 7.869 16.980 -23.495 1.00 33.53 N ATOM 347 CA TRP A 25 9.280 17.327 -23.369 1.00 62.41 C ATOM 348 C TRP A 25 10.133 16.078 -23.183 1.00 33.05 C ATOM 349 O TRP A 25 11.047 16.057 -22.357 1.00 62.20 O ATOM 350 CB TRP A 25 9.488 18.283 -22.194 1.00 23.15 C ATOM 351 CG TRP A 25 8.455 19.366 -22.119 1.00 43.41 C ATOM 352 CD1 TRP A 25 7.692 19.844 -23.146 1.00 11.14 C ATOM 353 CD2 TRP A 25 8.074 20.107 -20.955 1.00 51.01 C ATOM 354 NE1 TRP A 25 6.860 20.837 -22.690 1.00 52.44 N ATOM 355 CE2 TRP A 25 7.073 21.016 -21.350 1.00 4.53 C ATOM 356 CE3 TRP A 25 8.478 20.090 -19.617 1.00 71.43 C ATOM 357 CZ2 TRP A 25 6.475 21.900 -20.454 1.00 74.10 C ATOM 358 CZ3 TRP A 25 7.883 20.966 -18.729 1.00 61.42 C ATOM 359 CH2 TRP A 25 6.890 21.860 -19.151 1.00 51.41 C ATOM 0 H TRP A 25 7.436 16.654 -22.631 1.00 33.53 H new ATOM 0 HA TRP A 25 9.591 17.822 -24.289 1.00 62.41 H new ATOM 0 HB2 TRP A 25 9.475 17.713 -21.265 1.00 23.15 H new ATOM 0 HB3 TRP A 25 10.475 18.738 -22.275 1.00 23.15 H new ATOM 0 HD1 TRP A 25 7.736 19.493 -24.166 1.00 11.14 H new ATOM 0 HE1 TRP A 25 6.191 21.357 -23.258 1.00 52.44 H new ATOM 0 HE3 TRP A 25 9.242 19.404 -19.283 1.00 71.43 H new ATOM 0 HZ2 TRP A 25 5.711 22.592 -20.777 1.00 74.10 H new ATOM 0 HZ3 TRP A 25 8.188 20.961 -17.693 1.00 61.42 H new ATOM 0 HH2 TRP A 25 6.443 22.531 -18.433 1.00 51.41 H new ATOM 370 N ARG A 26 9.830 15.038 -23.953 1.00 33.04 N ATOM 371 CA ARG A 26 10.569 13.784 -23.870 1.00 31.03 C ATOM 372 C ARG A 26 11.448 13.589 -25.102 1.00 72.21 C ATOM 373 O ARG A 26 10.977 13.685 -26.236 1.00 12.24 O ATOM 374 CB ARG A 26 9.604 12.606 -23.726 1.00 65.33 C ATOM 375 CG ARG A 26 10.271 11.327 -23.249 1.00 51.14 C ATOM 376 CD ARG A 26 9.406 10.591 -22.238 1.00 63.44 C ATOM 377 NE ARG A 26 9.368 9.153 -22.494 1.00 11.32 N ATOM 378 CZ ARG A 26 8.692 8.291 -21.742 1.00 64.04 C ATOM 379 NH1 ARG A 26 8.002 8.719 -20.695 1.00 13.21 N1+ ATOM 380 NH2 ARG A 26 8.706 6.998 -22.039 1.00 33.23 N ATOM 0 H ARG A 26 9.078 15.039 -24.642 1.00 33.04 H new ATOM 0 HA ARG A 26 11.211 13.827 -22.990 1.00 31.03 H new ATOM 0 HB2 ARG A 26 8.815 12.877 -23.025 1.00 65.33 H new ATOM 0 HB3 ARG A 26 9.126 12.419 -24.688 1.00 65.33 H new ATOM 0 HG2 ARG A 26 10.467 10.678 -24.102 1.00 51.14 H new ATOM 0 HG3 ARG A 26 11.236 11.564 -22.800 1.00 51.14 H new ATOM 0 HD2 ARG A 26 9.790 10.770 -21.234 1.00 63.44 H new ATOM 0 HD3 ARG A 26 8.393 10.992 -22.268 1.00 63.44 H new ATOM 0 HE ARG A 26 9.889 8.791 -23.293 1.00 11.32 H new ATOM 0 HH11 ARG A 26 7.989 9.713 -20.464 1.00 13.21 H new ATOM 0 HH12 ARG A 26 7.484 8.055 -20.120 1.00 13.21 H new ATOM 0 HH21 ARG A 26 9.236 6.666 -22.845 1.00 33.23 H new ATOM 0 HH22 ARG A 26 8.187 6.336 -21.462 1.00 33.23 H new ATOM 394 N CYS A 27 12.728 13.315 -24.873 1.00 32.24 N ATOM 395 CA CYS A 27 13.674 13.107 -25.962 1.00 55.34 C ATOM 396 C CYS A 27 13.658 14.287 -26.929 1.00 14.35 C ATOM 397 O CYS A 27 13.785 14.113 -28.141 1.00 21.12 O ATOM 398 CB CYS A 27 13.342 11.815 -26.713 1.00 21.13 C ATOM 399 SG CYS A 27 13.963 10.306 -25.905 1.00 75.45 S ATOM 0 H CYS A 27 13.134 13.232 -23.941 1.00 32.24 H new ATOM 0 HA CYS A 27 14.672 13.025 -25.532 1.00 55.34 H new ATOM 0 HB2 CYS A 27 12.260 11.738 -26.821 1.00 21.13 H new ATOM 0 HB3 CYS A 27 13.759 11.874 -27.718 1.00 21.13 H new ATOM 404 N ASP A 28 13.501 15.489 -26.383 1.00 72.32 N ATOM 405 CA ASP A 28 13.470 16.699 -27.196 1.00 24.41 C ATOM 406 C ASP A 28 14.815 17.420 -27.149 1.00 73.43 C ATOM 407 O ASP A 28 14.924 18.579 -27.545 1.00 63.13 O ATOM 408 CB ASP A 28 12.360 17.634 -26.715 1.00 3.42 C ATOM 409 CG ASP A 28 12.565 18.087 -25.282 1.00 21.23 C ATOM 410 OD1 ASP A 28 13.488 17.566 -24.621 1.00 2.25 O ATOM 411 OD2 ASP A 28 11.803 18.962 -24.822 1.00 63.13 O1- ATOM 0 H ASP A 28 13.393 15.651 -25.382 1.00 72.32 H new ATOM 0 HA ASP A 28 13.269 16.409 -28.227 1.00 24.41 H new ATOM 0 HB2 ASP A 28 12.317 18.507 -27.366 1.00 3.42 H new ATOM 0 HB3 ASP A 28 11.399 17.126 -26.799 1.00 3.42 H new ATOM 416 N GLY A 29 15.837 16.723 -26.661 1.00 53.24 N ATOM 417 CA GLY A 29 17.160 17.313 -26.570 1.00 15.32 C ATOM 418 C GLY A 29 17.189 18.535 -25.674 1.00 65.22 C ATOM 419 O GLY A 29 18.041 19.410 -25.837 1.00 54.40 O ATOM 0 H GLY A 29 15.772 15.761 -26.327 1.00 53.24 H new ATOM 0 HA2 GLY A 29 17.860 16.570 -26.189 1.00 15.32 H new ATOM 0 HA3 GLY A 29 17.501 17.590 -27.568 1.00 15.32 H new ATOM 423 N GLN A 30 16.258 18.597 -24.729 1.00 65.33 N ATOM 424 CA GLN A 30 16.180 19.724 -23.807 1.00 11.32 C ATOM 425 C GLN A 30 16.628 19.314 -22.408 1.00 22.44 C ATOM 426 O GLN A 30 16.276 18.240 -21.921 1.00 63.32 O ATOM 427 CB GLN A 30 14.752 20.272 -23.757 1.00 32.22 C ATOM 428 CG GLN A 30 14.285 20.870 -25.073 1.00 44.13 C ATOM 429 CD GLN A 30 13.083 21.781 -24.906 1.00 75.33 C ATOM 430 OE1 GLN A 30 11.997 21.491 -25.407 1.00 42.23 O ATOM 431 NE2 GLN A 30 13.273 22.888 -24.199 1.00 64.23 N ATOM 0 H GLN A 30 15.547 17.881 -24.581 1.00 65.33 H new ATOM 0 HA GLN A 30 16.849 20.504 -24.170 1.00 11.32 H new ATOM 0 HB2 GLN A 30 14.073 19.469 -23.471 1.00 32.22 H new ATOM 0 HB3 GLN A 30 14.691 21.033 -22.979 1.00 32.22 H new ATOM 0 HG2 GLN A 30 15.103 21.433 -25.523 1.00 44.13 H new ATOM 0 HG3 GLN A 30 14.033 20.066 -25.764 1.00 44.13 H new ATOM 0 HE21 GLN A 30 14.191 23.088 -23.802 1.00 64.23 H new ATOM 0 HE22 GLN A 30 12.501 23.539 -24.053 1.00 64.23 H new ATOM 440 N VAL A 31 17.410 20.178 -21.767 1.00 34.52 N ATOM 441 CA VAL A 31 17.907 19.906 -20.423 1.00 22.43 C ATOM 442 C VAL A 31 16.877 20.290 -19.367 1.00 61.20 C ATOM 443 O VAL A 31 17.181 20.338 -18.176 1.00 32.34 O ATOM 444 CB VAL A 31 19.218 20.667 -20.145 1.00 33.31 C ATOM 445 CG1 VAL A 31 19.907 20.108 -18.909 1.00 61.34 C ATOM 446 CG2 VAL A 31 20.138 20.600 -21.355 1.00 32.30 C ATOM 0 H VAL A 31 17.712 21.071 -22.156 1.00 34.52 H new ATOM 0 HA VAL A 31 18.098 18.834 -20.367 1.00 22.43 H new ATOM 0 HB VAL A 31 18.979 21.714 -19.956 1.00 33.31 H new ATOM 0 HG11 VAL A 31 20.831 20.657 -18.728 1.00 61.34 H new ATOM 0 HG12 VAL A 31 19.248 20.212 -18.047 1.00 61.34 H new ATOM 0 HG13 VAL A 31 20.136 19.054 -19.066 1.00 61.34 H new ATOM 0 HG21 VAL A 31 21.059 21.142 -21.142 1.00 32.30 H new ATOM 0 HG22 VAL A 31 20.373 19.559 -21.576 1.00 32.30 H new ATOM 0 HG23 VAL A 31 19.642 21.051 -22.215 1.00 32.30 H new ATOM 456 N ASP A 32 15.656 20.564 -19.813 1.00 52.32 N ATOM 457 CA ASP A 32 14.577 20.943 -18.907 1.00 22.53 C ATOM 458 C ASP A 32 14.642 20.131 -17.617 1.00 71.30 C ATOM 459 O ASP A 32 14.434 20.661 -16.525 1.00 65.23 O ATOM 460 CB ASP A 32 13.220 20.743 -19.583 1.00 23.51 C ATOM 461 CG ASP A 32 13.216 21.214 -21.023 1.00 64.42 C ATOM 462 OD1 ASP A 32 13.796 22.286 -21.300 1.00 34.40 O ATOM 463 OD2 ASP A 32 12.634 20.511 -21.876 1.00 34.23 O1- ATOM 0 H ASP A 32 15.388 20.531 -20.797 1.00 52.32 H new ATOM 0 HA ASP A 32 14.697 21.997 -18.658 1.00 22.53 H new ATOM 0 HB2 ASP A 32 12.952 19.687 -19.548 1.00 23.51 H new ATOM 0 HB3 ASP A 32 12.456 21.284 -19.025 1.00 23.51 H new ATOM 468 N CYS A 33 14.930 18.840 -17.750 1.00 12.41 N ATOM 469 CA CYS A 33 15.020 17.953 -16.596 1.00 50.43 C ATOM 470 C CYS A 33 16.077 18.445 -15.613 1.00 22.31 C ATOM 471 O CYS A 33 17.133 18.934 -16.015 1.00 5.24 O ATOM 472 CB CYS A 33 15.348 16.528 -17.047 1.00 0.00 C ATOM 473 SG CYS A 33 13.901 15.426 -17.144 1.00 24.34 S ATOM 0 H CYS A 33 15.105 18.385 -18.646 1.00 12.41 H new ATOM 0 HA CYS A 33 14.054 17.953 -16.092 1.00 50.43 H new ATOM 0 HB2 CYS A 33 15.826 16.569 -18.026 1.00 0.00 H new ATOM 0 HB3 CYS A 33 16.073 16.098 -16.356 1.00 0.00 H new ATOM 478 N ASP A 34 15.786 18.311 -14.324 1.00 61.40 N ATOM 479 CA ASP A 34 16.713 18.740 -13.283 1.00 20.11 C ATOM 480 C ASP A 34 18.082 18.093 -13.473 1.00 12.42 C ATOM 481 O ASP A 34 19.113 18.709 -13.207 1.00 12.40 O ATOM 482 CB ASP A 34 16.158 18.392 -11.901 1.00 61.10 C ATOM 483 CG ASP A 34 16.389 16.939 -11.534 1.00 2.34 C ATOM 484 OD1 ASP A 34 17.464 16.632 -10.976 1.00 40.13 O1- ATOM 485 OD2 ASP A 34 15.496 16.109 -11.804 1.00 51.23 O ATOM 0 H ASP A 34 14.916 17.909 -13.975 1.00 61.40 H new ATOM 0 HA ASP A 34 16.829 19.821 -13.358 1.00 20.11 H new ATOM 0 HB2 ASP A 34 16.626 19.032 -11.153 1.00 61.10 H new ATOM 0 HB3 ASP A 34 15.089 18.604 -11.878 1.00 61.10 H new ATOM 490 N ASN A 35 18.083 16.847 -13.934 1.00 53.05 N ATOM 491 CA ASN A 35 19.324 16.115 -14.158 1.00 10.53 C ATOM 492 C ASN A 35 19.555 15.878 -15.647 1.00 41.20 C ATOM 493 O ASN A 35 20.465 15.147 -16.036 1.00 53.43 O ATOM 494 CB ASN A 35 19.293 14.777 -13.416 1.00 3.42 C ATOM 495 CG ASN A 35 17.891 14.213 -13.300 1.00 53.24 C ATOM 496 OD1 ASN A 35 17.272 13.846 -14.300 1.00 13.04 O ATOM 497 ND2 ASN A 35 17.381 14.140 -12.075 1.00 61.23 N ATOM 0 H ASN A 35 17.238 16.323 -14.160 1.00 53.05 H new ATOM 0 HA ASN A 35 20.146 16.718 -13.772 1.00 10.53 H new ATOM 0 HB2 ASN A 35 19.928 14.061 -13.937 1.00 3.42 H new ATOM 0 HB3 ASN A 35 19.713 14.908 -12.419 1.00 3.42 H new ATOM 0 HD21 ASN A 35 16.441 13.769 -11.935 1.00 61.23 H new ATOM 0 HD22 ASN A 35 17.929 14.455 -11.275 1.00 61.23 H new ATOM 504 N GLY A 36 18.724 16.503 -16.475 1.00 62.34 N ATOM 505 CA GLY A 36 18.855 16.348 -17.913 1.00 54.22 C ATOM 506 C GLY A 36 18.917 14.893 -18.336 1.00 23.21 C ATOM 507 O GLY A 36 19.572 14.554 -19.321 1.00 1.31 O ATOM 0 H GLY A 36 17.963 17.113 -16.177 1.00 62.34 H new ATOM 0 HA2 GLY A 36 18.011 16.831 -18.406 1.00 54.22 H new ATOM 0 HA3 GLY A 36 19.756 16.860 -18.250 1.00 54.22 H new ATOM 511 N SER A 37 18.234 14.031 -17.588 1.00 25.12 N ATOM 512 CA SER A 37 18.219 12.604 -17.888 1.00 23.24 C ATOM 513 C SER A 37 17.392 12.320 -19.138 1.00 12.13 C ATOM 514 O SER A 37 17.488 11.243 -19.727 1.00 44.32 O ATOM 515 CB SER A 37 17.659 11.819 -16.701 1.00 74.10 C ATOM 516 OG SER A 37 17.067 10.603 -17.128 1.00 2.23 O ATOM 0 H SER A 37 17.684 14.296 -16.771 1.00 25.12 H new ATOM 0 HA SER A 37 19.245 12.285 -18.074 1.00 23.24 H new ATOM 0 HB2 SER A 37 18.458 11.608 -15.990 1.00 74.10 H new ATOM 0 HB3 SER A 37 16.918 12.424 -16.178 1.00 74.10 H new ATOM 0 HG SER A 37 16.287 10.405 -16.569 1.00 2.23 H new ATOM 522 N ASP A 38 16.580 13.293 -19.535 1.00 54.34 N ATOM 523 CA ASP A 38 15.735 13.150 -20.715 1.00 71.33 C ATOM 524 C ASP A 38 16.568 13.220 -21.991 1.00 45.21 C ATOM 525 O ASP A 38 16.108 12.835 -23.066 1.00 34.14 O ATOM 526 CB ASP A 38 14.657 14.235 -20.733 1.00 25.43 C ATOM 527 CG ASP A 38 13.513 13.901 -21.669 1.00 21.41 C ATOM 528 OD1 ASP A 38 12.894 12.832 -21.490 1.00 54.42 O ATOM 529 OD2 ASP A 38 13.237 14.709 -22.580 1.00 72.12 O1- ATOM 0 H ASP A 38 16.489 14.190 -19.057 1.00 54.34 H new ATOM 0 HA ASP A 38 15.253 12.173 -20.670 1.00 71.33 H new ATOM 0 HB2 ASP A 38 14.268 14.373 -19.724 1.00 25.43 H new ATOM 0 HB3 ASP A 38 15.104 15.182 -21.035 1.00 25.43 H new ATOM 534 N GLU A 39 17.794 13.717 -21.864 1.00 62.32 N ATOM 535 CA GLU A 39 18.689 13.841 -23.009 1.00 71.51 C ATOM 536 C GLU A 39 19.979 13.059 -22.778 1.00 34.13 C ATOM 537 O GLU A 39 21.064 13.510 -23.144 1.00 72.03 O ATOM 538 CB GLU A 39 19.013 15.312 -23.276 1.00 40.30 C ATOM 539 CG GLU A 39 17.816 16.235 -23.124 1.00 44.14 C ATOM 540 CD GLU A 39 16.552 15.655 -23.731 1.00 2.52 C ATOM 541 OE1 GLU A 39 16.657 14.932 -24.743 1.00 63.14 O ATOM 542 OE2 GLU A 39 15.457 15.926 -23.192 1.00 65.43 O1- ATOM 0 H GLU A 39 18.190 14.040 -20.981 1.00 62.32 H new ATOM 0 HA GLU A 39 18.182 13.425 -23.880 1.00 71.51 H new ATOM 0 HB2 GLU A 39 19.798 15.633 -22.591 1.00 40.30 H new ATOM 0 HB3 GLU A 39 19.411 15.410 -24.286 1.00 40.30 H new ATOM 0 HG2 GLU A 39 17.648 16.435 -22.066 1.00 44.14 H new ATOM 0 HG3 GLU A 39 18.037 17.191 -23.598 1.00 44.14 H new ATOM 549 N GLN A 40 19.852 11.886 -22.165 1.00 24.10 N ATOM 550 CA GLN A 40 21.007 11.043 -21.883 1.00 32.55 C ATOM 551 C GLN A 40 20.959 9.759 -22.704 1.00 40.43 C ATOM 552 O GLN A 40 21.993 9.179 -23.031 1.00 11.04 O ATOM 553 CB GLN A 40 21.068 10.705 -20.392 1.00 5.32 C ATOM 554 CG GLN A 40 19.962 9.769 -19.935 1.00 74.12 C ATOM 555 CD GLN A 40 20.455 8.355 -19.700 1.00 32.22 C ATOM 556 OE1 GLN A 40 20.913 7.683 -20.624 1.00 73.23 O ATOM 557 NE2 GLN A 40 20.365 7.895 -18.457 1.00 31.11 N ATOM 0 H GLN A 40 18.961 11.499 -21.855 1.00 24.10 H new ATOM 0 HA GLN A 40 21.904 11.597 -22.160 1.00 32.55 H new ATOM 0 HB2 GLN A 40 22.033 10.249 -20.170 1.00 5.32 H new ATOM 0 HB3 GLN A 40 21.012 11.629 -19.816 1.00 5.32 H new ATOM 0 HG2 GLN A 40 19.522 10.154 -19.015 1.00 74.12 H new ATOM 0 HG3 GLN A 40 19.171 9.754 -20.685 1.00 74.12 H new ATOM 0 HE21 GLN A 40 19.979 8.486 -17.721 1.00 31.11 H new ATOM 0 HE22 GLN A 40 20.682 6.951 -18.238 1.00 31.11 H new ATOM 566 N GLY A 41 19.748 9.320 -23.036 1.00 42.25 N ATOM 567 CA GLY A 41 19.586 8.108 -23.817 1.00 50.11 C ATOM 568 C GLY A 41 18.963 8.370 -25.174 1.00 30.33 C ATOM 569 O GLY A 41 18.560 7.439 -25.871 1.00 53.11 O ATOM 0 H GLY A 41 18.876 9.783 -22.778 1.00 42.25 H new ATOM 0 HA2 GLY A 41 20.558 7.635 -23.953 1.00 50.11 H new ATOM 0 HA3 GLY A 41 18.963 7.404 -23.265 1.00 50.11 H new ATOM 573 N CYS A 42 18.884 9.642 -25.550 1.00 4.00 N ATOM 574 CA CYS A 42 18.305 10.026 -26.832 1.00 15.54 C ATOM 575 C CYS A 42 19.243 10.956 -27.596 1.00 12.21 C ATOM 576 O CYS A 42 19.391 10.799 -28.807 1.00 23.32 O ATOM 577 CB CYS A 42 16.952 10.710 -26.619 1.00 70.43 C ATOM 578 SG CYS A 42 15.526 9.726 -27.183 1.00 13.42 S ATOM 0 H CYS A 42 19.214 10.425 -24.985 1.00 4.00 H new ATOM 0 HA CYS A 42 18.159 9.122 -27.422 1.00 15.54 H new ATOM 0 HB2 CYS A 42 16.831 10.931 -25.558 1.00 70.43 H new ATOM 0 HB3 CYS A 42 16.952 11.665 -27.145 1.00 70.43 H new TER 583 CYS A 42 HETATM 584 CA CA A 101 13.428 17.565 -21.608 1.00 1.31 CA