USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 4 THR OG1 : rot -150:sc= 0.811 USER MOD Set 1.2: A 47 LYS NZ :NH3+ -113:sc= 2.38 (180deg=-0.288) USER MOD Single : A 1 VAL N :NH3+ -174:sc= -0.145 (180deg=-0.234) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 38:sc= 1.22 USER MOD Single : A 9 SER OG : rot 180:sc= 0.284 USER MOD Single : A 11 GLN :FLIP amide:sc= -2.31 F(o=-4.2,f=-2.3) USER MOD Single : A 12 ASN : amide:sc= 0.0677 K(o=0.068,f=-3.7!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.11 K(o=1.1,f=-0.0024) USER MOD Single : A 24 GLN : amide:sc= 0.187 X(o=0.19,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0466 X(o=-0.047,f=-0.26) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 6:sc= 0.392 USER MOD Single : A 36 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0176) USER MOD Single : A 37 ASN : amide:sc= 0.00809 K(o=0.0081,f=-5.2!) USER MOD Single : A 38 GLN : amide:sc= 1.07 K(o=1.1,f=-0.72) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.428 X(o=-0.43,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.931 14.569 -0.984 1.00 3.48 N ATOM 2 CA VAL A 1 -7.713 13.794 -1.275 1.00 3.27 C ATOM 3 C VAL A 1 -8.136 12.481 -1.939 1.00 2.73 C ATOM 4 O VAL A 1 -8.714 11.625 -1.279 1.00 2.73 O ATOM 5 CB VAL A 1 -6.848 13.588 -0.009 1.00 3.55 C ATOM 6 CG1 VAL A 1 -6.303 14.932 0.489 1.00 4.75 C ATOM 7 CG2 VAL A 1 -7.570 12.880 1.149 1.00 3.64 C ATOM 0 H1 VAL A 1 -8.667 15.509 -0.626 1.00 3.48 H new ATOM 0 H2 VAL A 1 -9.491 14.675 -1.854 1.00 3.48 H new ATOM 0 H3 VAL A 1 -9.496 14.071 -0.267 1.00 3.48 H new ATOM 0 HA VAL A 1 -7.070 14.343 -1.963 1.00 3.27 H new ATOM 0 HB VAL A 1 -6.039 12.928 -0.321 1.00 3.55 H new ATOM 0 HG11 VAL A 1 -5.696 14.771 1.380 1.00 4.75 H new ATOM 0 HG12 VAL A 1 -5.691 15.387 -0.289 1.00 4.75 H new ATOM 0 HG13 VAL A 1 -7.134 15.595 0.731 1.00 4.75 H new ATOM 0 HG21 VAL A 1 -6.889 12.778 1.994 1.00 3.64 H new ATOM 0 HG22 VAL A 1 -8.437 13.467 1.451 1.00 3.64 H new ATOM 0 HG23 VAL A 1 -7.896 11.892 0.825 1.00 3.64 H new ATOM 17 N VAL A 2 -7.940 12.360 -3.254 1.00 2.54 N ATOM 18 CA VAL A 2 -8.322 11.166 -3.997 1.00 2.15 C ATOM 19 C VAL A 2 -7.208 10.125 -3.829 1.00 1.57 C ATOM 20 O VAL A 2 -6.029 10.472 -3.904 1.00 1.80 O ATOM 21 CB VAL A 2 -8.560 11.530 -5.475 1.00 2.73 C ATOM 22 CG1 VAL A 2 -8.994 10.315 -6.301 1.00 2.58 C ATOM 23 CG2 VAL A 2 -9.656 12.598 -5.609 1.00 3.40 C ATOM 0 H VAL A 2 -7.513 13.087 -3.828 1.00 2.54 H new ATOM 0 HA VAL A 2 -9.253 10.745 -3.617 1.00 2.15 H new ATOM 0 HB VAL A 2 -7.609 11.907 -5.851 1.00 2.73 H new ATOM 0 HG11 VAL A 2 -9.151 10.616 -7.337 1.00 2.58 H new ATOM 0 HG12 VAL A 2 -8.218 9.551 -6.259 1.00 2.58 H new ATOM 0 HG13 VAL A 2 -9.922 9.912 -5.896 1.00 2.58 H new ATOM 0 HG21 VAL A 2 -9.804 12.837 -6.662 1.00 3.40 H new ATOM 0 HG22 VAL A 2 -10.587 12.219 -5.188 1.00 3.40 H new ATOM 0 HG23 VAL A 2 -9.355 13.497 -5.072 1.00 3.40 H new ATOM 33 N TYR A 3 -7.587 8.862 -3.616 1.00 1.12 N ATOM 34 CA TYR A 3 -6.675 7.729 -3.511 1.00 0.63 C ATOM 35 C TYR A 3 -6.769 6.865 -4.774 1.00 0.66 C ATOM 36 O TYR A 3 -7.764 6.943 -5.492 1.00 0.89 O ATOM 37 CB TYR A 3 -7.004 6.935 -2.237 1.00 0.78 C ATOM 38 CG TYR A 3 -6.290 7.441 -1.001 1.00 0.48 C ATOM 39 CD1 TYR A 3 -4.892 7.311 -0.927 1.00 0.93 C ATOM 40 CD2 TYR A 3 -7.000 7.999 0.079 1.00 0.80 C ATOM 41 CE1 TYR A 3 -4.204 7.743 0.217 1.00 1.32 C ATOM 42 CE2 TYR A 3 -6.314 8.393 1.241 1.00 1.00 C ATOM 43 CZ TYR A 3 -4.918 8.249 1.313 1.00 1.23 C ATOM 44 OH TYR A 3 -4.244 8.603 2.444 1.00 1.82 O ATOM 0 H TYR A 3 -8.566 8.596 -3.509 1.00 1.12 H new ATOM 0 HA TYR A 3 -5.645 8.076 -3.435 1.00 0.63 H new ATOM 0 HB2 TYR A 3 -8.080 6.972 -2.065 1.00 0.78 H new ATOM 0 HB3 TYR A 3 -6.742 5.889 -2.394 1.00 0.78 H new ATOM 0 HD1 TYR A 3 -4.347 6.878 -1.752 1.00 0.93 H new ATOM 0 HD2 TYR A 3 -8.071 8.124 0.015 1.00 0.80 H new ATOM 0 HE1 TYR A 3 -3.126 7.686 0.254 1.00 1.32 H new ATOM 0 HE2 TYR A 3 -6.859 8.806 2.077 1.00 1.00 H new ATOM 0 HH TYR A 3 -4.879 8.937 3.112 1.00 1.82 H new ATOM 54 N THR A 4 -5.730 6.069 -5.056 1.00 0.55 N ATOM 55 CA THR A 4 -5.642 5.196 -6.228 1.00 0.57 C ATOM 56 C THR A 4 -5.049 3.852 -5.794 1.00 0.39 C ATOM 57 O THR A 4 -4.468 3.782 -4.712 1.00 0.34 O ATOM 58 CB THR A 4 -4.743 5.845 -7.303 1.00 0.78 C ATOM 59 OG1 THR A 4 -3.445 6.136 -6.806 1.00 0.85 O ATOM 60 CG2 THR A 4 -5.364 7.127 -7.868 1.00 1.01 C ATOM 0 H THR A 4 -4.906 6.015 -4.457 1.00 0.55 H new ATOM 0 HA THR A 4 -6.635 5.044 -6.651 1.00 0.57 H new ATOM 0 HB THR A 4 -4.656 5.111 -8.104 1.00 0.78 H new ATOM 0 HG1 THR A 4 -3.083 6.917 -7.275 1.00 0.85 H new ATOM 0 HG21 THR A 4 -4.700 7.552 -8.621 1.00 1.01 H new ATOM 0 HG22 THR A 4 -6.327 6.895 -8.323 1.00 1.01 H new ATOM 0 HG23 THR A 4 -5.507 7.847 -7.063 1.00 1.01 H new ATOM 68 N ASP A 5 -5.163 2.801 -6.623 1.00 0.40 N ATOM 69 CA ASP A 5 -4.709 1.460 -6.260 1.00 0.39 C ATOM 70 C ASP A 5 -3.190 1.363 -6.328 1.00 0.42 C ATOM 71 O ASP A 5 -2.568 2.237 -6.947 1.00 0.44 O ATOM 72 CB ASP A 5 -5.345 0.405 -7.168 1.00 0.52 C ATOM 73 CG ASP A 5 -6.816 0.181 -6.853 1.00 0.73 C ATOM 74 OD1 ASP A 5 -7.104 -0.301 -5.742 1.00 1.47 O ATOM 75 OD2 ASP A 5 -7.626 0.507 -7.748 1.00 2.26 O ATOM 0 H ASP A 5 -5.570 2.862 -7.556 1.00 0.40 H new ATOM 0 HA ASP A 5 -5.023 1.270 -5.234 1.00 0.39 H new ATOM 0 HB2 ASP A 5 -5.242 0.715 -8.208 1.00 0.52 H new ATOM 0 HB3 ASP A 5 -4.806 -0.536 -7.061 1.00 0.52 H new ATOM 80 N CYS A 6 -2.562 0.352 -5.712 1.00 0.53 N ATOM 81 CA CYS A 6 -1.097 0.312 -5.714 1.00 0.53 C ATOM 82 C CYS A 6 -0.631 -0.313 -7.017 1.00 0.48 C ATOM 83 O CYS A 6 -1.248 -1.257 -7.503 1.00 0.64 O ATOM 84 CB CYS A 6 -0.451 -0.415 -4.522 1.00 0.65 C ATOM 85 SG CYS A 6 -0.472 0.372 -2.889 1.00 1.20 S ATOM 0 H CYS A 6 -3.023 -0.417 -5.226 1.00 0.53 H new ATOM 0 HA CYS A 6 -0.768 1.346 -5.615 1.00 0.53 H new ATOM 0 HB2 CYS A 6 -0.940 -1.385 -4.425 1.00 0.65 H new ATOM 0 HB3 CYS A 6 0.590 -0.607 -4.780 1.00 0.65 H new ATOM 90 N THR A 7 0.452 0.229 -7.585 1.00 0.50 N ATOM 91 CA THR A 7 0.954 -0.201 -8.885 1.00 0.59 C ATOM 92 C THR A 7 2.281 -0.971 -8.793 1.00 0.52 C ATOM 93 O THR A 7 2.686 -1.596 -9.770 1.00 0.73 O ATOM 94 CB THR A 7 1.038 1.037 -9.782 1.00 0.82 C ATOM 95 OG1 THR A 7 1.741 2.083 -9.128 1.00 1.03 O ATOM 96 CG2 THR A 7 -0.373 1.590 -10.011 1.00 0.95 C ATOM 0 H THR A 7 1.000 0.974 -7.155 1.00 0.50 H new ATOM 0 HA THR A 7 0.266 -0.924 -9.323 1.00 0.59 H new ATOM 0 HB THR A 7 1.533 0.739 -10.706 1.00 0.82 H new ATOM 0 HG1 THR A 7 2.487 1.706 -8.616 1.00 1.03 H new ATOM 0 HG21 THR A 7 -0.319 2.472 -10.649 1.00 0.95 H new ATOM 0 HG22 THR A 7 -0.988 0.830 -10.493 1.00 0.95 H new ATOM 0 HG23 THR A 7 -0.817 1.862 -9.053 1.00 0.95 H new ATOM 104 N GLU A 8 2.941 -0.964 -7.630 1.00 0.50 N ATOM 105 CA GLU A 8 4.201 -1.650 -7.357 1.00 0.47 C ATOM 106 C GLU A 8 4.187 -2.213 -5.928 1.00 0.41 C ATOM 107 O GLU A 8 3.584 -1.611 -5.037 1.00 0.43 O ATOM 108 CB GLU A 8 5.371 -0.673 -7.546 1.00 0.60 C ATOM 109 CG GLU A 8 5.146 0.651 -6.823 1.00 0.91 C ATOM 110 CD GLU A 8 5.054 1.814 -7.798 1.00 2.37 C ATOM 111 OE1 GLU A 8 6.071 2.107 -8.454 1.00 2.77 O ATOM 112 OE2 GLU A 8 3.940 2.380 -7.862 1.00 3.86 O ATOM 0 H GLU A 8 2.592 -0.455 -6.818 1.00 0.50 H new ATOM 0 HA GLU A 8 4.325 -2.480 -8.053 1.00 0.47 H new ATOM 0 HB2 GLU A 8 6.288 -1.133 -7.178 1.00 0.60 H new ATOM 0 HB3 GLU A 8 5.514 -0.483 -8.610 1.00 0.60 H new ATOM 0 HG2 GLU A 8 4.229 0.594 -6.236 1.00 0.91 H new ATOM 0 HG3 GLU A 8 5.962 0.827 -6.122 1.00 0.91 H new ATOM 119 N SER A 9 4.826 -3.373 -5.718 1.00 0.40 N ATOM 120 CA SER A 9 4.914 -4.000 -4.409 1.00 0.36 C ATOM 121 C SER A 9 5.893 -3.258 -3.501 1.00 0.30 C ATOM 122 O SER A 9 6.800 -2.559 -3.945 1.00 0.46 O ATOM 123 CB SER A 9 5.341 -5.470 -4.538 1.00 0.46 C ATOM 124 OG SER A 9 4.241 -6.313 -4.812 1.00 0.50 O ATOM 0 H SER A 9 5.294 -3.897 -6.458 1.00 0.40 H new ATOM 0 HA SER A 9 3.922 -3.954 -3.959 1.00 0.36 H new ATOM 0 HB2 SER A 9 6.080 -5.566 -5.334 1.00 0.46 H new ATOM 0 HB3 SER A 9 5.824 -5.791 -3.615 1.00 0.46 H new ATOM 0 HG SER A 9 4.550 -7.240 -4.889 1.00 0.50 H new ATOM 130 N GLY A 10 5.710 -3.460 -2.198 1.00 0.32 N ATOM 131 CA GLY A 10 6.548 -2.899 -1.160 1.00 0.40 C ATOM 132 C GLY A 10 6.267 -1.414 -0.960 1.00 0.39 C ATOM 133 O GLY A 10 7.066 -0.738 -0.312 1.00 0.56 O ATOM 0 H GLY A 10 4.951 -4.036 -1.833 1.00 0.32 H new ATOM 0 HA2 GLY A 10 6.377 -3.432 -0.225 1.00 0.40 H new ATOM 0 HA3 GLY A 10 7.597 -3.040 -1.421 1.00 0.40 H new ATOM 137 N GLN A 11 5.141 -0.925 -1.495 1.00 0.39 N ATOM 138 CA GLN A 11 4.808 0.485 -1.535 1.00 0.39 C ATOM 139 C GLN A 11 3.464 0.701 -0.843 1.00 0.39 C ATOM 140 O GLN A 11 2.680 -0.233 -0.745 1.00 0.79 O ATOM 141 CB GLN A 11 4.744 0.948 -2.996 1.00 0.71 C ATOM 142 CG GLN A 11 5.197 2.400 -3.165 1.00 0.91 C ATOM 143 CD GLN A 11 5.090 2.904 -4.592 1.00 1.24 C ATOM 144 OE1 GLN A 11 3.908 2.755 -5.181 1.00 2.81 O flip ATOM 145 NE2 GLN A 11 6.048 3.438 -5.139 1.00 0.93 N flip ATOM 0 H GLN A 11 4.428 -1.520 -1.918 1.00 0.39 H new ATOM 0 HA GLN A 11 5.569 1.068 -1.016 1.00 0.39 H new ATOM 0 HB2 GLN A 11 5.372 0.300 -3.608 1.00 0.71 H new ATOM 0 HB3 GLN A 11 3.723 0.843 -3.364 1.00 0.71 H new ATOM 0 HG2 GLN A 11 4.596 3.038 -2.517 1.00 0.91 H new ATOM 0 HG3 GLN A 11 6.231 2.491 -2.832 1.00 0.91 H new ATOM 0 HE21 GLN A 11 6.934 3.527 -4.642 1.00 0.93 H new ATOM 0 HE22 GLN A 11 5.959 3.793 -6.091 1.00 0.93 H new ATOM 154 N ASN A 12 3.187 1.906 -0.357 1.00 0.35 N ATOM 155 CA ASN A 12 1.998 2.212 0.444 1.00 0.43 C ATOM 156 C ASN A 12 1.368 3.524 -0.023 1.00 0.37 C ATOM 157 O ASN A 12 1.720 4.010 -1.093 1.00 0.42 O ATOM 158 CB ASN A 12 2.361 2.181 1.938 1.00 0.57 C ATOM 159 CG ASN A 12 3.382 3.237 2.357 1.00 0.61 C ATOM 160 OD1 ASN A 12 3.239 4.412 2.044 1.00 0.73 O ATOM 161 ND2 ASN A 12 4.426 2.824 3.069 1.00 1.20 N ATOM 0 H ASN A 12 3.790 2.714 -0.509 1.00 0.35 H new ATOM 0 HA ASN A 12 1.231 1.451 0.299 1.00 0.43 H new ATOM 0 HB2 ASN A 12 1.452 2.318 2.524 1.00 0.57 H new ATOM 0 HB3 ASN A 12 2.754 1.194 2.185 1.00 0.57 H new ATOM 0 HD21 ASN A 12 5.135 3.493 3.370 1.00 1.20 H new ATOM 0 HD22 ASN A 12 4.518 1.838 3.315 1.00 1.20 H new ATOM 168 N LEU A 13 0.428 4.098 0.737 1.00 0.36 N ATOM 169 CA LEU A 13 -0.276 5.326 0.360 1.00 0.47 C ATOM 170 C LEU A 13 -1.119 5.089 -0.901 1.00 0.43 C ATOM 171 O LEU A 13 -1.253 5.957 -1.761 1.00 0.51 O ATOM 172 CB LEU A 13 0.718 6.510 0.247 1.00 0.65 C ATOM 173 CG LEU A 13 0.833 7.405 1.493 1.00 0.86 C ATOM 174 CD1 LEU A 13 -0.079 8.629 1.368 1.00 1.70 C ATOM 175 CD2 LEU A 13 0.576 6.694 2.828 1.00 2.05 C ATOM 0 H LEU A 13 0.133 3.719 1.637 1.00 0.36 H new ATOM 0 HA LEU A 13 -0.980 5.607 1.143 1.00 0.47 H new ATOM 0 HB2 LEU A 13 1.706 6.111 0.017 1.00 0.65 H new ATOM 0 HB3 LEU A 13 0.420 7.131 -0.598 1.00 0.65 H new ATOM 0 HG LEU A 13 1.879 7.712 1.520 1.00 0.86 H new ATOM 0 HD11 LEU A 13 0.018 9.248 2.260 1.00 1.70 H new ATOM 0 HD12 LEU A 13 0.208 9.209 0.491 1.00 1.70 H new ATOM 0 HD13 LEU A 13 -1.114 8.303 1.264 1.00 1.70 H new ATOM 0 HD21 LEU A 13 0.680 7.407 3.646 1.00 2.05 H new ATOM 0 HD22 LEU A 13 -0.433 6.282 2.832 1.00 2.05 H new ATOM 0 HD23 LEU A 13 1.298 5.888 2.956 1.00 2.05 H new ATOM 187 N CYS A 14 -1.734 3.908 -0.987 1.00 0.40 N ATOM 188 CA CYS A 14 -2.581 3.520 -2.100 1.00 0.36 C ATOM 189 C CYS A 14 -3.523 2.413 -1.663 1.00 0.33 C ATOM 190 O CYS A 14 -3.257 1.716 -0.681 1.00 0.40 O ATOM 191 CB CYS A 14 -1.749 3.182 -3.345 1.00 0.48 C ATOM 192 SG CYS A 14 -0.134 2.384 -3.154 1.00 1.00 S ATOM 0 H CYS A 14 -1.652 3.187 -0.270 1.00 0.40 H new ATOM 0 HA CYS A 14 -3.204 4.362 -2.401 1.00 0.36 H new ATOM 0 HB2 CYS A 14 -2.358 2.537 -3.979 1.00 0.48 H new ATOM 0 HB3 CYS A 14 -1.591 4.111 -3.893 1.00 0.48 H new ATOM 197 N LEU A 15 -4.665 2.325 -2.349 1.00 0.27 N ATOM 198 CA LEU A 15 -5.686 1.323 -2.107 1.00 0.26 C ATOM 199 C LEU A 15 -5.055 -0.027 -2.454 1.00 0.34 C ATOM 200 O LEU A 15 -4.510 -0.227 -3.539 1.00 0.54 O ATOM 201 CB LEU A 15 -6.983 1.644 -2.879 1.00 0.25 C ATOM 202 CG LEU A 15 -7.482 3.088 -2.671 1.00 0.27 C ATOM 203 CD1 LEU A 15 -8.775 3.348 -3.444 1.00 0.31 C ATOM 204 CD2 LEU A 15 -7.737 3.418 -1.198 1.00 0.31 C ATOM 0 H LEU A 15 -4.904 2.967 -3.104 1.00 0.27 H new ATOM 0 HA LEU A 15 -6.007 1.304 -1.066 1.00 0.26 H new ATOM 0 HB2 LEU A 15 -6.814 1.476 -3.943 1.00 0.25 H new ATOM 0 HB3 LEU A 15 -7.763 0.950 -2.567 1.00 0.25 H new ATOM 0 HG LEU A 15 -6.682 3.728 -3.044 1.00 0.27 H new ATOM 0 HD11 LEU A 15 -9.099 4.375 -3.276 1.00 0.31 H new ATOM 0 HD12 LEU A 15 -8.600 3.193 -4.509 1.00 0.31 H new ATOM 0 HD13 LEU A 15 -9.549 2.662 -3.100 1.00 0.31 H new ATOM 0 HD21 LEU A 15 -8.086 4.447 -1.111 1.00 0.31 H new ATOM 0 HD22 LEU A 15 -8.494 2.743 -0.800 1.00 0.31 H new ATOM 0 HD23 LEU A 15 -6.812 3.300 -0.633 1.00 0.31 H new ATOM 216 N CYS A 16 -4.991 -0.908 -1.461 1.00 0.40 N ATOM 217 CA CYS A 16 -4.298 -2.178 -1.570 1.00 0.43 C ATOM 218 C CYS A 16 -5.329 -3.273 -1.363 1.00 0.46 C ATOM 219 O CYS A 16 -5.622 -4.025 -2.286 1.00 0.56 O ATOM 220 CB CYS A 16 -3.180 -2.246 -0.531 1.00 0.42 C ATOM 221 SG CYS A 16 -2.179 -3.749 -0.633 1.00 0.41 S ATOM 0 H CYS A 16 -5.425 -0.755 -0.551 1.00 0.40 H new ATOM 0 HA CYS A 16 -3.832 -2.298 -2.548 1.00 0.43 H new ATOM 0 HB2 CYS A 16 -2.530 -1.379 -0.653 1.00 0.42 H new ATOM 0 HB3 CYS A 16 -3.618 -2.179 0.465 1.00 0.42 H new ATOM 226 N GLU A 17 -5.910 -3.310 -0.162 1.00 0.47 N ATOM 227 CA GLU A 17 -7.011 -4.186 0.191 1.00 0.57 C ATOM 228 C GLU A 17 -8.327 -3.401 0.090 1.00 0.51 C ATOM 229 O GLU A 17 -8.666 -2.608 0.973 1.00 0.58 O ATOM 230 CB GLU A 17 -6.760 -4.769 1.594 1.00 0.76 C ATOM 231 CG GLU A 17 -6.656 -6.297 1.527 1.00 1.12 C ATOM 232 CD GLU A 17 -8.004 -6.913 1.173 1.00 2.90 C ATOM 233 OE1 GLU A 17 -8.929 -6.740 1.994 1.00 4.01 O ATOM 234 OE2 GLU A 17 -8.096 -7.503 0.076 1.00 4.01 O ATOM 0 H GLU A 17 -5.613 -2.711 0.609 1.00 0.47 H new ATOM 0 HA GLU A 17 -7.085 -5.028 -0.497 1.00 0.57 H new ATOM 0 HB2 GLU A 17 -5.841 -4.353 2.008 1.00 0.76 H new ATOM 0 HB3 GLU A 17 -7.570 -4.482 2.264 1.00 0.76 H new ATOM 0 HG2 GLU A 17 -5.913 -6.584 0.783 1.00 1.12 H new ATOM 0 HG3 GLU A 17 -6.313 -6.686 2.486 1.00 1.12 H new ATOM 241 N GLY A 18 -9.069 -3.608 -1.000 1.00 0.46 N ATOM 242 CA GLY A 18 -10.346 -2.946 -1.219 1.00 0.50 C ATOM 243 C GLY A 18 -10.175 -1.428 -1.219 1.00 0.40 C ATOM 244 O GLY A 18 -9.198 -0.912 -1.752 1.00 0.36 O ATOM 0 H GLY A 18 -8.797 -4.240 -1.753 1.00 0.46 H new ATOM 0 HA2 GLY A 18 -10.770 -3.269 -2.170 1.00 0.50 H new ATOM 0 HA3 GLY A 18 -11.051 -3.237 -0.440 1.00 0.50 H new ATOM 248 N SER A 19 -11.106 -0.706 -0.588 1.00 0.43 N ATOM 249 CA SER A 19 -11.035 0.749 -0.483 1.00 0.40 C ATOM 250 C SER A 19 -10.140 1.180 0.686 1.00 0.40 C ATOM 251 O SER A 19 -10.017 2.370 0.962 1.00 0.46 O ATOM 252 CB SER A 19 -12.459 1.315 -0.334 1.00 0.48 C ATOM 253 OG SER A 19 -12.571 2.618 -0.867 1.00 0.60 O ATOM 0 H SER A 19 -11.925 -1.114 -0.138 1.00 0.43 H new ATOM 0 HA SER A 19 -10.585 1.150 -1.391 1.00 0.40 H new ATOM 0 HB2 SER A 19 -13.165 0.656 -0.838 1.00 0.48 H new ATOM 0 HB3 SER A 19 -12.734 1.330 0.721 1.00 0.48 H new ATOM 0 HG SER A 19 -13.490 2.940 -0.754 1.00 0.60 H new ATOM 259 N ASN A 20 -9.532 0.234 1.408 1.00 0.43 N ATOM 260 CA ASN A 20 -8.716 0.560 2.562 1.00 0.46 C ATOM 261 C ASN A 20 -7.324 0.903 2.043 1.00 0.31 C ATOM 262 O ASN A 20 -6.644 0.072 1.435 1.00 0.31 O ATOM 263 CB ASN A 20 -8.665 -0.596 3.565 1.00 0.60 C ATOM 264 CG ASN A 20 -10.039 -1.194 3.854 1.00 0.71 C ATOM 265 OD1 ASN A 20 -10.750 -0.738 4.742 1.00 1.52 O ATOM 266 ND2 ASN A 20 -10.427 -2.221 3.104 1.00 1.30 N ATOM 0 H ASN A 20 -9.595 -0.764 1.206 1.00 0.43 H new ATOM 0 HA ASN A 20 -9.146 1.405 3.100 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -8.009 -1.376 3.179 1.00 0.60 H new ATOM 0 HB3 ASN A 20 -8.225 -0.242 4.497 1.00 0.60 H new ATOM 0 HD21 ASN A 20 -11.339 -2.651 3.260 1.00 1.30 H new ATOM 0 HD22 ASN A 20 -9.813 -2.579 2.372 1.00 1.30 H new ATOM 273 N VAL A 21 -6.905 2.146 2.256 1.00 0.36 N ATOM 274 CA VAL A 21 -5.577 2.573 1.858 1.00 0.34 C ATOM 275 C VAL A 21 -4.547 1.892 2.759 1.00 0.32 C ATOM 276 O VAL A 21 -4.715 1.851 3.979 1.00 0.39 O ATOM 277 CB VAL A 21 -5.463 4.109 1.849 1.00 0.55 C ATOM 278 CG1 VAL A 21 -5.482 4.756 3.239 1.00 1.13 C ATOM 279 CG2 VAL A 21 -4.196 4.527 1.090 1.00 1.68 C ATOM 0 H VAL A 21 -7.468 2.871 2.701 1.00 0.36 H new ATOM 0 HA VAL A 21 -5.377 2.265 0.832 1.00 0.34 H new ATOM 0 HB VAL A 21 -6.357 4.475 1.344 1.00 0.55 H new ATOM 0 HG11 VAL A 21 -5.397 5.838 3.138 1.00 1.13 H new ATOM 0 HG12 VAL A 21 -6.418 4.511 3.742 1.00 1.13 H new ATOM 0 HG13 VAL A 21 -4.645 4.380 3.827 1.00 1.13 H new ATOM 0 HG21 VAL A 21 -4.117 5.614 1.085 1.00 1.68 H new ATOM 0 HG22 VAL A 21 -3.321 4.102 1.581 1.00 1.68 H new ATOM 0 HG23 VAL A 21 -4.249 4.162 0.064 1.00 1.68 H new ATOM 289 N CYS A 22 -3.455 1.399 2.172 1.00 0.30 N ATOM 290 CA CYS A 22 -2.332 0.935 2.965 1.00 0.28 C ATOM 291 C CYS A 22 -1.613 2.160 3.530 1.00 0.38 C ATOM 292 O CYS A 22 -0.822 2.792 2.837 1.00 0.52 O ATOM 293 CB CYS A 22 -1.434 0.020 2.128 1.00 0.28 C ATOM 294 SG CYS A 22 -0.423 -1.123 3.096 1.00 0.28 S ATOM 0 H CYS A 22 -3.331 1.314 1.163 1.00 0.30 H new ATOM 0 HA CYS A 22 -2.661 0.326 3.807 1.00 0.28 H new ATOM 0 HB2 CYS A 22 -2.059 -0.556 1.445 1.00 0.28 H new ATOM 0 HB3 CYS A 22 -0.777 0.637 1.515 1.00 0.28 H new ATOM 299 N GLY A 23 -1.968 2.560 4.754 1.00 0.47 N ATOM 300 CA GLY A 23 -1.400 3.722 5.427 1.00 0.67 C ATOM 301 C GLY A 23 0.101 3.585 5.719 1.00 0.56 C ATOM 302 O GLY A 23 0.706 2.533 5.540 1.00 0.50 O ATOM 0 H GLY A 23 -2.671 2.074 5.311 1.00 0.47 H new ATOM 0 HA2 GLY A 23 -1.563 4.606 4.810 1.00 0.67 H new ATOM 0 HA3 GLY A 23 -1.931 3.885 6.365 1.00 0.67 H new ATOM 306 N GLN A 24 0.715 4.675 6.181 1.00 0.59 N ATOM 307 CA GLN A 24 2.085 4.704 6.666 1.00 0.47 C ATOM 308 C GLN A 24 2.309 3.751 7.846 1.00 0.34 C ATOM 309 O GLN A 24 1.501 3.716 8.771 1.00 0.54 O ATOM 310 CB GLN A 24 2.455 6.136 7.074 1.00 0.62 C ATOM 311 CG GLN A 24 1.414 6.777 8.013 1.00 2.19 C ATOM 312 CD GLN A 24 2.042 7.266 9.309 1.00 3.03 C ATOM 313 OE1 GLN A 24 2.255 8.459 9.492 1.00 3.32 O ATOM 314 NE2 GLN A 24 2.332 6.342 10.219 1.00 4.48 N ATOM 0 H GLN A 24 0.256 5.584 6.227 1.00 0.59 H new ATOM 0 HA GLN A 24 2.728 4.366 5.853 1.00 0.47 H new ATOM 0 HB2 GLN A 24 3.427 6.129 7.567 1.00 0.62 H new ATOM 0 HB3 GLN A 24 2.557 6.749 6.179 1.00 0.62 H new ATOM 0 HG2 GLN A 24 0.933 7.613 7.505 1.00 2.19 H new ATOM 0 HG3 GLN A 24 0.634 6.050 8.240 1.00 2.19 H new ATOM 0 HE21 GLN A 24 2.139 5.359 10.027 1.00 4.48 H new ATOM 0 HE22 GLN A 24 2.748 6.616 11.109 1.00 4.48 H new ATOM 323 N GLY A 25 3.442 3.042 7.844 1.00 0.32 N ATOM 324 CA GLY A 25 3.734 1.978 8.800 1.00 0.40 C ATOM 325 C GLY A 25 3.265 0.619 8.269 1.00 0.43 C ATOM 326 O GLY A 25 3.272 -0.371 9.001 1.00 0.78 O ATOM 0 H GLY A 25 4.190 3.196 7.168 1.00 0.32 H new ATOM 0 HA2 GLY A 25 4.806 1.945 8.997 1.00 0.40 H new ATOM 0 HA3 GLY A 25 3.242 2.191 9.749 1.00 0.40 H new ATOM 330 N ASN A 26 2.881 0.569 6.989 1.00 0.34 N ATOM 331 CA ASN A 26 2.410 -0.606 6.271 1.00 0.30 C ATOM 332 C ASN A 26 2.999 -0.578 4.850 1.00 0.29 C ATOM 333 O ASN A 26 3.477 0.471 4.407 1.00 0.44 O ATOM 334 CB ASN A 26 0.871 -0.604 6.214 1.00 0.39 C ATOM 335 CG ASN A 26 0.168 -0.299 7.537 1.00 0.54 C ATOM 336 OD1 ASN A 26 0.150 0.830 8.015 1.00 1.47 O ATOM 337 ND2 ASN A 26 -0.454 -1.311 8.138 1.00 1.17 N ATOM 0 H ASN A 26 2.894 1.400 6.397 1.00 0.34 H new ATOM 0 HA ASN A 26 2.731 -1.513 6.783 1.00 0.30 H new ATOM 0 HB2 ASN A 26 0.552 0.131 5.475 1.00 0.39 H new ATOM 0 HB3 ASN A 26 0.536 -1.579 5.860 1.00 0.39 H new ATOM 0 HD21 ASN A 26 -0.957 -1.154 9.011 1.00 1.17 H new ATOM 0 HD22 ASN A 26 -0.428 -2.243 7.725 1.00 1.17 H new ATOM 344 N LYS A 27 2.978 -1.711 4.130 1.00 0.28 N ATOM 345 CA LYS A 27 3.416 -1.863 2.748 1.00 0.38 C ATOM 346 C LYS A 27 2.432 -2.764 2.001 1.00 0.26 C ATOM 347 O LYS A 27 2.020 -3.792 2.533 1.00 0.29 O ATOM 348 CB LYS A 27 4.810 -2.498 2.671 1.00 0.68 C ATOM 349 CG LYS A 27 5.734 -2.035 3.795 1.00 1.50 C ATOM 350 CD LYS A 27 7.191 -2.461 3.607 1.00 1.61 C ATOM 351 CE LYS A 27 7.379 -3.985 3.647 1.00 1.12 C ATOM 352 NZ LYS A 27 7.827 -4.514 2.345 1.00 2.37 N ATOM 0 H LYS A 27 2.636 -2.587 4.524 1.00 0.28 H new ATOM 0 HA LYS A 27 3.455 -0.872 2.297 1.00 0.38 H new ATOM 0 HB2 LYS A 27 4.713 -3.583 2.711 1.00 0.68 H new ATOM 0 HB3 LYS A 27 5.263 -2.253 1.710 1.00 0.68 H new ATOM 0 HG2 LYS A 27 5.689 -0.948 3.866 1.00 1.50 H new ATOM 0 HG3 LYS A 27 5.368 -2.432 4.742 1.00 1.50 H new ATOM 0 HD2 LYS A 27 7.555 -2.080 2.653 1.00 1.61 H new ATOM 0 HD3 LYS A 27 7.801 -2.004 4.386 1.00 1.61 H new ATOM 0 HE2 LYS A 27 8.109 -4.242 4.415 1.00 1.12 H new ATOM 0 HE3 LYS A 27 6.439 -4.460 3.929 1.00 1.12 H new ATOM 0 HZ1 LYS A 27 7.943 -5.545 2.411 1.00 2.37 H new ATOM 0 HZ2 LYS A 27 7.118 -4.291 1.617 1.00 2.37 H new ATOM 0 HZ3 LYS A 27 8.736 -4.079 2.088 1.00 2.37 H new ATOM 366 N CYS A 28 2.081 -2.407 0.769 1.00 0.25 N ATOM 367 CA CYS A 28 1.245 -3.203 -0.115 1.00 0.24 C ATOM 368 C CYS A 28 2.135 -4.107 -0.943 1.00 0.26 C ATOM 369 O CYS A 28 3.083 -3.626 -1.561 1.00 0.40 O ATOM 370 CB CYS A 28 0.443 -2.326 -1.074 1.00 0.37 C ATOM 371 SG CYS A 28 -0.732 -3.284 -2.057 1.00 0.42 S ATOM 0 H CYS A 28 2.382 -1.528 0.348 1.00 0.25 H new ATOM 0 HA CYS A 28 0.551 -3.774 0.502 1.00 0.24 H new ATOM 0 HB2 CYS A 28 -0.095 -1.568 -0.506 1.00 0.37 H new ATOM 0 HB3 CYS A 28 1.127 -1.800 -1.740 1.00 0.37 H new ATOM 376 N ILE A 29 1.840 -5.402 -0.962 1.00 0.23 N ATOM 377 CA ILE A 29 2.492 -6.369 -1.827 1.00 0.27 C ATOM 378 C ILE A 29 1.453 -6.793 -2.863 1.00 0.31 C ATOM 379 O ILE A 29 0.468 -7.437 -2.512 1.00 0.45 O ATOM 380 CB ILE A 29 3.024 -7.537 -0.971 1.00 0.37 C ATOM 381 CG1 ILE A 29 3.958 -7.061 0.163 1.00 0.53 C ATOM 382 CG2 ILE A 29 3.728 -8.588 -1.840 1.00 0.50 C ATOM 383 CD1 ILE A 29 5.324 -6.560 -0.316 1.00 1.49 C ATOM 0 H ILE A 29 1.125 -5.814 -0.362 1.00 0.23 H new ATOM 0 HA ILE A 29 3.358 -5.962 -2.348 1.00 0.27 H new ATOM 0 HB ILE A 29 2.154 -7.998 -0.503 1.00 0.37 H new ATOM 0 HG12 ILE A 29 3.463 -6.261 0.714 1.00 0.53 H new ATOM 0 HG13 ILE A 29 4.110 -7.883 0.862 1.00 0.53 H new ATOM 0 HG21 ILE A 29 4.092 -9.398 -1.208 1.00 0.50 H new ATOM 0 HG22 ILE A 29 3.024 -8.986 -2.571 1.00 0.50 H new ATOM 0 HG23 ILE A 29 4.569 -8.127 -2.359 1.00 0.50 H new ATOM 0 HD11 ILE A 29 5.917 -6.245 0.542 1.00 1.49 H new ATOM 0 HD12 ILE A 29 5.842 -7.363 -0.841 1.00 1.49 H new ATOM 0 HD13 ILE A 29 5.186 -5.715 -0.991 1.00 1.49 H new ATOM 395 N LEU A 30 1.638 -6.415 -4.134 1.00 0.37 N ATOM 396 CA LEU A 30 0.748 -6.789 -5.233 1.00 0.48 C ATOM 397 C LEU A 30 0.995 -8.239 -5.637 1.00 0.50 C ATOM 398 O LEU A 30 1.429 -8.523 -6.753 1.00 1.45 O ATOM 399 CB LEU A 30 0.963 -5.830 -6.409 1.00 0.71 C ATOM 400 CG LEU A 30 0.587 -4.395 -6.020 1.00 0.96 C ATOM 401 CD1 LEU A 30 0.972 -3.462 -7.161 1.00 1.78 C ATOM 402 CD2 LEU A 30 -0.917 -4.247 -5.756 1.00 2.28 C ATOM 0 H LEU A 30 2.422 -5.833 -4.429 1.00 0.37 H new ATOM 0 HA LEU A 30 -0.291 -6.710 -4.913 1.00 0.48 H new ATOM 0 HB2 LEU A 30 2.005 -5.864 -6.725 1.00 0.71 H new ATOM 0 HB3 LEU A 30 0.361 -6.150 -7.259 1.00 0.71 H new ATOM 0 HG LEU A 30 1.120 -4.145 -5.103 1.00 0.96 H new ATOM 0 HD11 LEU A 30 0.710 -2.437 -6.897 1.00 1.78 H new ATOM 0 HD12 LEU A 30 2.045 -3.528 -7.338 1.00 1.78 H new ATOM 0 HD13 LEU A 30 0.436 -3.752 -8.065 1.00 1.78 H new ATOM 0 HD21 LEU A 30 -1.139 -3.215 -5.484 1.00 2.28 H new ATOM 0 HD22 LEU A 30 -1.472 -4.512 -6.656 1.00 2.28 H new ATOM 0 HD23 LEU A 30 -1.210 -4.908 -4.941 1.00 2.28 H new ATOM 414 N GLY A 31 0.718 -9.144 -4.700 1.00 1.17 N ATOM 415 CA GLY A 31 1.024 -10.551 -4.824 1.00 1.46 C ATOM 416 C GLY A 31 2.414 -10.831 -5.384 1.00 1.92 C ATOM 417 O GLY A 31 3.413 -10.236 -4.977 1.00 2.98 O ATOM 0 H GLY A 31 0.265 -8.905 -3.818 1.00 1.17 H new ATOM 0 HA2 GLY A 31 0.936 -11.020 -3.844 1.00 1.46 H new ATOM 0 HA3 GLY A 31 0.281 -11.019 -5.470 1.00 1.46 H new ATOM 421 N SER A 32 2.462 -11.775 -6.323 1.00 1.77 N ATOM 422 CA SER A 32 3.663 -12.204 -7.016 1.00 2.46 C ATOM 423 C SER A 32 3.229 -12.838 -8.334 1.00 2.97 C ATOM 424 O SER A 32 3.256 -14.059 -8.474 1.00 3.36 O ATOM 425 CB SER A 32 4.435 -13.197 -6.146 1.00 2.91 C ATOM 426 OG SER A 32 4.909 -12.554 -4.976 1.00 3.17 O ATOM 0 H SER A 32 1.629 -12.278 -6.630 1.00 1.77 H new ATOM 0 HA SER A 32 4.327 -11.363 -7.215 1.00 2.46 H new ATOM 0 HB2 SER A 32 3.790 -14.033 -5.875 1.00 2.91 H new ATOM 0 HB3 SER A 32 5.273 -13.610 -6.708 1.00 2.91 H new ATOM 0 HG SER A 32 4.555 -11.641 -4.938 1.00 3.17 H new ATOM 432 N ASP A 33 2.782 -11.994 -9.268 1.00 3.39 N ATOM 433 CA ASP A 33 2.357 -12.395 -10.607 1.00 4.32 C ATOM 434 C ASP A 33 1.294 -13.507 -10.562 1.00 3.94 C ATOM 435 O ASP A 33 1.335 -14.464 -11.328 1.00 4.71 O ATOM 436 CB ASP A 33 3.596 -12.768 -11.439 1.00 5.51 C ATOM 437 CG ASP A 33 3.293 -12.912 -12.928 1.00 6.68 C ATOM 438 OD1 ASP A 33 2.487 -12.095 -13.424 1.00 7.90 O ATOM 439 OD2 ASP A 33 3.922 -13.794 -13.552 1.00 6.96 O ATOM 0 H ASP A 33 2.705 -10.990 -9.108 1.00 3.39 H new ATOM 0 HA ASP A 33 1.864 -11.556 -11.099 1.00 4.32 H new ATOM 0 HB2 ASP A 33 4.362 -12.005 -11.302 1.00 5.51 H new ATOM 0 HB3 ASP A 33 4.009 -13.705 -11.066 1.00 5.51 H new ATOM 444 N GLY A 34 0.330 -13.397 -9.637 1.00 2.99 N ATOM 445 CA GLY A 34 -0.690 -14.421 -9.442 1.00 2.76 C ATOM 446 C GLY A 34 -1.469 -14.218 -8.142 1.00 2.38 C ATOM 447 O GLY A 34 -2.702 -14.194 -8.146 1.00 2.33 O ATOM 0 H GLY A 34 0.241 -12.598 -9.009 1.00 2.99 H new ATOM 0 HA2 GLY A 34 -1.382 -14.408 -10.284 1.00 2.76 H new ATOM 0 HA3 GLY A 34 -0.219 -15.404 -9.432 1.00 2.76 H new ATOM 451 N GLU A 35 -0.755 -14.028 -7.027 1.00 2.22 N ATOM 452 CA GLU A 35 -1.372 -13.626 -5.769 1.00 1.88 C ATOM 453 C GLU A 35 -2.015 -12.238 -5.888 1.00 1.55 C ATOM 454 O GLU A 35 -1.746 -11.484 -6.824 1.00 1.69 O ATOM 455 CB GLU A 35 -0.348 -13.667 -4.630 1.00 1.94 C ATOM 456 CG GLU A 35 -0.125 -15.086 -4.115 1.00 2.29 C ATOM 457 CD GLU A 35 0.812 -15.064 -2.920 1.00 2.74 C ATOM 458 OE1 GLU A 35 0.350 -14.587 -1.864 1.00 3.39 O ATOM 459 OE2 GLU A 35 1.973 -15.494 -3.086 1.00 3.81 O ATOM 0 H GLU A 35 0.257 -14.148 -6.976 1.00 2.22 H new ATOM 0 HA GLU A 35 -2.165 -14.336 -5.536 1.00 1.88 H new ATOM 0 HB2 GLU A 35 0.599 -13.254 -4.978 1.00 1.94 H new ATOM 0 HB3 GLU A 35 -0.690 -13.033 -3.812 1.00 1.94 H new ATOM 0 HG2 GLU A 35 -1.078 -15.533 -3.832 1.00 2.29 H new ATOM 0 HG3 GLU A 35 0.296 -15.707 -4.906 1.00 2.29 H new ATOM 466 N LYS A 36 -2.894 -11.927 -4.931 1.00 1.24 N ATOM 467 CA LYS A 36 -3.627 -10.671 -4.856 1.00 0.99 C ATOM 468 C LYS A 36 -2.881 -9.682 -3.957 1.00 0.77 C ATOM 469 O LYS A 36 -1.866 -10.028 -3.356 1.00 0.87 O ATOM 470 CB LYS A 36 -5.050 -10.936 -4.335 1.00 0.96 C ATOM 471 CG LYS A 36 -5.771 -12.025 -5.150 1.00 1.21 C ATOM 472 CD LYS A 36 -5.797 -13.364 -4.393 1.00 2.72 C ATOM 473 CE LYS A 36 -5.867 -14.587 -5.320 1.00 4.05 C ATOM 474 NZ LYS A 36 -6.997 -14.525 -6.270 1.00 4.43 N ATOM 0 H LYS A 36 -3.118 -12.565 -4.167 1.00 1.24 H new ATOM 0 HA LYS A 36 -3.702 -10.229 -5.850 1.00 0.99 H new ATOM 0 HB2 LYS A 36 -5.002 -11.239 -3.289 1.00 0.96 H new ATOM 0 HB3 LYS A 36 -5.628 -10.013 -4.374 1.00 0.96 H new ATOM 0 HG2 LYS A 36 -6.791 -11.706 -5.365 1.00 1.21 H new ATOM 0 HG3 LYS A 36 -5.270 -12.156 -6.109 1.00 1.21 H new ATOM 0 HD2 LYS A 36 -4.905 -13.439 -3.771 1.00 2.72 H new ATOM 0 HD3 LYS A 36 -6.655 -13.377 -3.721 1.00 2.72 H new ATOM 0 HE2 LYS A 36 -4.934 -14.668 -5.878 1.00 4.05 H new ATOM 0 HE3 LYS A 36 -5.956 -15.490 -4.716 1.00 4.05 H new ATOM 0 HZ1 LYS A 36 -7.035 -15.405 -6.823 1.00 4.43 H new ATOM 0 HZ2 LYS A 36 -7.887 -14.408 -5.744 1.00 4.43 H new ATOM 0 HZ3 LYS A 36 -6.866 -13.718 -6.913 1.00 4.43 H new ATOM 488 N ASN A 37 -3.396 -8.458 -3.875 1.00 0.60 N ATOM 489 CA ASN A 37 -2.856 -7.357 -3.086 1.00 0.44 C ATOM 490 C ASN A 37 -2.854 -7.717 -1.594 1.00 0.44 C ATOM 491 O ASN A 37 -3.850 -8.243 -1.101 1.00 0.58 O ATOM 492 CB ASN A 37 -3.702 -6.087 -3.299 1.00 0.45 C ATOM 493 CG ASN A 37 -4.044 -5.744 -4.753 1.00 1.12 C ATOM 494 OD1 ASN A 37 -4.396 -6.619 -5.541 1.00 2.18 O ATOM 495 ND2 ASN A 37 -3.973 -4.472 -5.130 1.00 1.29 N ATOM 0 H ASN A 37 -4.242 -8.196 -4.382 1.00 0.60 H new ATOM 0 HA ASN A 37 -1.832 -7.173 -3.412 1.00 0.44 H new ATOM 0 HB2 ASN A 37 -4.633 -6.198 -2.744 1.00 0.45 H new ATOM 0 HB3 ASN A 37 -3.169 -5.242 -2.863 1.00 0.45 H new ATOM 0 HD21 ASN A 37 -4.213 -4.209 -6.086 1.00 1.29 H new ATOM 0 HD22 ASN A 37 -3.679 -3.758 -4.463 1.00 1.29 H new ATOM 502 N GLN A 38 -1.764 -7.436 -0.866 1.00 0.40 N ATOM 503 CA GLN A 38 -1.634 -7.729 0.562 1.00 0.44 C ATOM 504 C GLN A 38 -1.012 -6.522 1.274 1.00 0.33 C ATOM 505 O GLN A 38 0.180 -6.267 1.109 1.00 0.44 O ATOM 506 CB GLN A 38 -0.780 -8.998 0.778 1.00 0.60 C ATOM 507 CG GLN A 38 -1.188 -10.132 -0.170 1.00 1.21 C ATOM 508 CD GLN A 38 -0.429 -11.445 0.025 1.00 1.73 C ATOM 509 OE1 GLN A 38 0.458 -11.557 0.868 1.00 1.83 O ATOM 510 NE2 GLN A 38 -0.774 -12.424 -0.807 1.00 3.11 N ATOM 0 H GLN A 38 -0.936 -6.991 -1.263 1.00 0.40 H new ATOM 0 HA GLN A 38 -2.621 -7.917 0.984 1.00 0.44 H new ATOM 0 HB2 GLN A 38 0.272 -8.758 0.624 1.00 0.60 H new ATOM 0 HB3 GLN A 38 -0.883 -9.333 1.810 1.00 0.60 H new ATOM 0 HG2 GLN A 38 -2.254 -10.324 -0.044 1.00 1.21 H new ATOM 0 HG3 GLN A 38 -1.044 -9.796 -1.197 1.00 1.21 H new ATOM 0 HE21 GLN A 38 -1.519 -12.276 -1.488 1.00 3.11 H new ATOM 0 HE22 GLN A 38 -0.294 -13.323 -0.764 1.00 3.11 H new ATOM 519 N CYS A 39 -1.794 -5.764 2.052 1.00 0.28 N ATOM 520 CA CYS A 39 -1.266 -4.659 2.854 1.00 0.22 C ATOM 521 C CYS A 39 -0.695 -5.203 4.161 1.00 0.25 C ATOM 522 O CYS A 39 -1.431 -5.395 5.127 1.00 0.36 O ATOM 523 CB CYS A 39 -2.346 -3.612 3.134 1.00 0.26 C ATOM 524 SG CYS A 39 -1.793 -2.254 4.202 1.00 0.26 S ATOM 0 H CYS A 39 -2.801 -5.899 2.142 1.00 0.28 H new ATOM 0 HA CYS A 39 -0.472 -4.169 2.290 1.00 0.22 H new ATOM 0 HB2 CYS A 39 -2.692 -3.199 2.187 1.00 0.26 H new ATOM 0 HB3 CYS A 39 -3.201 -4.102 3.599 1.00 0.26 H new ATOM 529 N VAL A 40 0.610 -5.481 4.189 1.00 0.32 N ATOM 530 CA VAL A 40 1.297 -5.999 5.367 1.00 0.37 C ATOM 531 C VAL A 40 1.811 -4.834 6.220 1.00 0.32 C ATOM 532 O VAL A 40 1.883 -3.700 5.749 1.00 0.45 O ATOM 533 CB VAL A 40 2.412 -6.983 4.956 1.00 0.52 C ATOM 534 CG1 VAL A 40 1.895 -7.996 3.924 1.00 0.73 C ATOM 535 CG2 VAL A 40 3.673 -6.287 4.422 1.00 0.59 C ATOM 0 H VAL A 40 1.223 -5.350 3.384 1.00 0.32 H new ATOM 0 HA VAL A 40 0.599 -6.567 5.982 1.00 0.37 H new ATOM 0 HB VAL A 40 2.701 -7.505 5.868 1.00 0.52 H new ATOM 0 HG11 VAL A 40 2.699 -8.679 3.650 1.00 0.73 H new ATOM 0 HG12 VAL A 40 1.068 -8.562 4.353 1.00 0.73 H new ATOM 0 HG13 VAL A 40 1.550 -7.467 3.036 1.00 0.73 H new ATOM 0 HG21 VAL A 40 4.416 -7.037 4.152 1.00 0.59 H new ATOM 0 HG22 VAL A 40 3.418 -5.696 3.542 1.00 0.59 H new ATOM 0 HG23 VAL A 40 4.081 -5.633 5.192 1.00 0.59 H new ATOM 545 N THR A 41 2.169 -5.101 7.477 1.00 0.39 N ATOM 546 CA THR A 41 2.731 -4.090 8.368 1.00 0.43 C ATOM 547 C THR A 41 4.182 -3.764 7.977 1.00 0.48 C ATOM 548 O THR A 41 4.805 -4.503 7.215 1.00 0.66 O ATOM 549 CB THR A 41 2.596 -4.563 9.828 1.00 0.57 C ATOM 550 OG1 THR A 41 2.931 -3.531 10.734 1.00 1.67 O ATOM 551 CG2 THR A 41 3.439 -5.803 10.144 1.00 1.93 C ATOM 0 H THR A 41 2.077 -6.023 7.904 1.00 0.39 H new ATOM 0 HA THR A 41 2.174 -3.158 8.270 1.00 0.43 H new ATOM 0 HB THR A 41 1.548 -4.836 9.948 1.00 0.57 H new ATOM 0 HG1 THR A 41 2.835 -3.858 11.653 1.00 1.67 H new ATOM 0 HG21 THR A 41 3.298 -6.083 11.188 1.00 1.93 H new ATOM 0 HG22 THR A 41 3.128 -6.627 9.502 1.00 1.93 H new ATOM 0 HG23 THR A 41 4.492 -5.582 9.967 1.00 1.93 H new ATOM 559 N GLY A 42 4.728 -2.678 8.530 1.00 0.60 N ATOM 560 CA GLY A 42 6.103 -2.240 8.323 1.00 0.81 C ATOM 561 C GLY A 42 6.115 -0.995 7.441 1.00 0.92 C ATOM 562 O GLY A 42 5.366 -0.927 6.476 1.00 2.13 O ATOM 0 H GLY A 42 4.205 -2.063 9.153 1.00 0.60 H new ATOM 0 HA2 GLY A 42 6.575 -2.024 9.281 1.00 0.81 H new ATOM 0 HA3 GLY A 42 6.682 -3.036 7.855 1.00 0.81 H new ATOM 566 N GLU A 43 6.931 0.010 7.760 1.00 1.02 N ATOM 567 CA GLU A 43 7.020 1.212 6.940 1.00 0.87 C ATOM 568 C GLU A 43 7.603 0.863 5.562 1.00 0.86 C ATOM 569 O GLU A 43 8.444 -0.029 5.466 1.00 1.25 O ATOM 570 CB GLU A 43 7.908 2.233 7.660 1.00 1.13 C ATOM 571 CG GLU A 43 7.845 3.641 7.044 1.00 1.83 C ATOM 572 CD GLU A 43 9.226 4.283 6.970 1.00 2.35 C ATOM 573 OE1 GLU A 43 9.970 4.139 7.963 1.00 2.96 O ATOM 574 OE2 GLU A 43 9.512 4.888 5.915 1.00 3.30 O ATOM 0 H GLU A 43 7.538 0.013 8.580 1.00 1.02 H new ATOM 0 HA GLU A 43 6.028 1.638 6.790 1.00 0.87 H new ATOM 0 HB2 GLU A 43 7.609 2.289 8.707 1.00 1.13 H new ATOM 0 HB3 GLU A 43 8.940 1.883 7.642 1.00 1.13 H new ATOM 0 HG2 GLU A 43 7.416 3.582 6.044 1.00 1.83 H new ATOM 0 HG3 GLU A 43 7.182 4.270 7.639 1.00 1.83 H new ATOM 581 N GLY A 44 7.172 1.555 4.503 1.00 0.78 N ATOM 582 CA GLY A 44 7.691 1.403 3.150 1.00 0.99 C ATOM 583 C GLY A 44 7.748 2.753 2.424 1.00 0.85 C ATOM 584 O GLY A 44 7.288 3.762 2.957 1.00 0.62 O ATOM 0 H GLY A 44 6.432 2.254 4.570 1.00 0.78 H new ATOM 0 HA2 GLY A 44 8.688 0.964 3.187 1.00 0.99 H new ATOM 0 HA3 GLY A 44 7.060 0.712 2.591 1.00 0.99 H new ATOM 588 N THR A 45 8.041 2.691 1.119 1.00 0.89 N ATOM 589 CA THR A 45 7.922 3.789 0.160 1.00 0.63 C ATOM 590 C THR A 45 6.451 4.114 -0.180 1.00 0.60 C ATOM 591 O THR A 45 5.640 3.221 -0.399 1.00 0.75 O ATOM 592 CB THR A 45 8.697 3.393 -1.102 1.00 0.68 C ATOM 593 OG1 THR A 45 10.024 3.091 -0.722 1.00 1.65 O ATOM 594 CG2 THR A 45 8.705 4.463 -2.205 1.00 1.28 C ATOM 0 H THR A 45 8.383 1.833 0.686 1.00 0.89 H new ATOM 0 HA THR A 45 8.337 4.696 0.600 1.00 0.63 H new ATOM 0 HB THR A 45 8.188 2.533 -1.537 1.00 0.68 H new ATOM 0 HG1 THR A 45 10.540 2.833 -1.514 1.00 1.65 H new ATOM 0 HG21 THR A 45 9.275 4.100 -3.060 1.00 1.28 H new ATOM 0 HG22 THR A 45 7.681 4.674 -2.514 1.00 1.28 H new ATOM 0 HG23 THR A 45 9.164 5.375 -1.824 1.00 1.28 H new ATOM 602 N PRO A 46 6.058 5.406 -0.136 1.00 0.60 N ATOM 603 CA PRO A 46 4.720 5.858 -0.494 1.00 0.70 C ATOM 604 C PRO A 46 4.571 5.935 -2.008 1.00 0.64 C ATOM 605 O PRO A 46 5.528 6.245 -2.714 1.00 0.67 O ATOM 606 CB PRO A 46 4.553 7.239 0.146 1.00 0.86 C ATOM 607 CG PRO A 46 5.981 7.785 0.141 1.00 0.76 C ATOM 608 CD PRO A 46 6.842 6.534 0.348 1.00 0.62 C ATOM 0 HA PRO A 46 3.955 5.167 -0.139 1.00 0.70 H new ATOM 0 HB2 PRO A 46 3.875 7.872 -0.427 1.00 0.86 H new ATOM 0 HB3 PRO A 46 4.149 7.171 1.156 1.00 0.86 H new ATOM 0 HG2 PRO A 46 6.217 8.284 -0.799 1.00 0.76 H new ATOM 0 HG3 PRO A 46 6.135 8.514 0.936 1.00 0.76 H new ATOM 0 HD2 PRO A 46 7.782 6.616 -0.198 1.00 0.62 H new ATOM 0 HD3 PRO A 46 7.095 6.407 1.401 1.00 0.62 H new ATOM 616 N LYS A 47 3.370 5.651 -2.507 1.00 0.70 N ATOM 617 CA LYS A 47 3.072 5.656 -3.925 1.00 0.74 C ATOM 618 C LYS A 47 2.939 7.089 -4.419 1.00 0.97 C ATOM 619 O LYS A 47 2.063 7.806 -3.942 1.00 1.32 O ATOM 620 CB LYS A 47 1.804 4.834 -4.166 1.00 1.05 C ATOM 621 CG LYS A 47 1.549 4.455 -5.637 1.00 1.25 C ATOM 622 CD LYS A 47 0.251 5.047 -6.197 1.00 0.91 C ATOM 623 CE LYS A 47 -0.182 4.304 -7.458 1.00 1.55 C ATOM 624 NZ LYS A 47 -1.593 4.558 -7.813 1.00 2.78 N ATOM 0 H LYS A 47 2.569 5.408 -1.924 1.00 0.70 H new ATOM 0 HA LYS A 47 3.883 5.198 -4.492 1.00 0.74 H new ATOM 0 HB2 LYS A 47 1.863 3.920 -3.575 1.00 1.05 H new ATOM 0 HB3 LYS A 47 0.947 5.398 -3.797 1.00 1.05 H new ATOM 0 HG2 LYS A 47 2.388 4.796 -6.244 1.00 1.25 H new ATOM 0 HG3 LYS A 47 1.513 3.369 -5.725 1.00 1.25 H new ATOM 0 HD2 LYS A 47 -0.536 4.987 -5.445 1.00 0.91 H new ATOM 0 HD3 LYS A 47 0.395 6.103 -6.423 1.00 0.91 H new ATOM 0 HE2 LYS A 47 0.457 4.604 -8.289 1.00 1.55 H new ATOM 0 HE3 LYS A 47 -0.035 3.234 -7.313 1.00 1.55 H new ATOM 0 HZ1 LYS A 47 -2.143 3.683 -7.698 1.00 2.78 H new ATOM 0 HZ2 LYS A 47 -1.981 5.295 -7.190 1.00 2.78 H new ATOM 0 HZ3 LYS A 47 -1.650 4.876 -8.802 1.00 2.78 H new ATOM 638 N PRO A 48 3.783 7.527 -5.362 1.00 1.01 N ATOM 639 CA PRO A 48 3.602 8.814 -5.988 1.00 1.40 C ATOM 640 C PRO A 48 2.416 8.708 -6.949 1.00 1.56 C ATOM 641 O PRO A 48 2.230 7.687 -7.611 1.00 1.42 O ATOM 642 CB PRO A 48 4.930 9.115 -6.683 1.00 1.59 C ATOM 643 CG PRO A 48 5.572 7.747 -6.937 1.00 1.41 C ATOM 644 CD PRO A 48 4.865 6.778 -5.985 1.00 1.00 C ATOM 0 HA PRO A 48 3.369 9.626 -5.299 1.00 1.40 H new ATOM 0 HB2 PRO A 48 4.772 9.655 -7.617 1.00 1.59 H new ATOM 0 HB3 PRO A 48 5.569 9.739 -6.058 1.00 1.59 H new ATOM 0 HG2 PRO A 48 5.444 7.440 -7.975 1.00 1.41 H new ATOM 0 HG3 PRO A 48 6.644 7.775 -6.743 1.00 1.41 H new ATOM 0 HD2 PRO A 48 4.478 5.915 -6.527 1.00 1.00 H new ATOM 0 HD3 PRO A 48 5.557 6.398 -5.233 1.00 1.00 H new ATOM 652 N GLN A 49 1.576 9.743 -7.002 1.00 2.16 N ATOM 653 CA GLN A 49 0.429 9.765 -7.874 1.00 2.61 C ATOM 654 C GLN A 49 0.893 9.792 -9.337 1.00 2.58 C ATOM 655 O GLN A 49 2.005 10.221 -9.637 1.00 2.60 O ATOM 656 CB GLN A 49 -0.429 10.984 -7.520 1.00 3.32 C ATOM 657 CG GLN A 49 -0.727 11.183 -6.023 1.00 4.32 C ATOM 658 CD GLN A 49 -1.278 9.935 -5.334 1.00 5.89 C ATOM 659 OE1 GLN A 49 -0.526 9.117 -4.824 1.00 6.61 O ATOM 660 NE2 GLN A 49 -2.597 9.775 -5.279 1.00 7.05 N ATOM 0 H GLN A 49 1.683 10.585 -6.436 1.00 2.16 H new ATOM 0 HA GLN A 49 -0.176 8.868 -7.743 1.00 2.61 H new ATOM 0 HB2 GLN A 49 0.072 11.877 -7.893 1.00 3.32 H new ATOM 0 HB3 GLN A 49 -1.377 10.904 -8.052 1.00 3.32 H new ATOM 0 HG2 GLN A 49 0.188 11.492 -5.518 1.00 4.32 H new ATOM 0 HG3 GLN A 49 -1.444 11.996 -5.909 1.00 4.32 H new ATOM 0 HE21 GLN A 49 -3.213 10.465 -5.709 1.00 7.05 H new ATOM 0 HE22 GLN A 49 -2.993 8.962 -4.807 1.00 7.05 H new ATOM 669 N SER A 50 0.042 9.301 -10.243 1.00 2.84 N ATOM 670 CA SER A 50 0.370 9.215 -11.661 1.00 3.01 C ATOM 671 C SER A 50 0.395 10.595 -12.322 1.00 2.95 C ATOM 672 O SER A 50 1.229 10.838 -13.190 1.00 3.35 O ATOM 673 CB SER A 50 -0.629 8.280 -12.358 1.00 4.16 C ATOM 674 OG SER A 50 -0.425 8.228 -13.755 1.00 4.60 O ATOM 0 H SER A 50 -0.889 8.954 -10.011 1.00 2.84 H new ATOM 0 HA SER A 50 1.374 8.804 -11.762 1.00 3.01 H new ATOM 0 HB2 SER A 50 -0.537 7.277 -11.941 1.00 4.16 H new ATOM 0 HB3 SER A 50 -1.645 8.618 -12.153 1.00 4.16 H new ATOM 0 HG SER A 50 -1.080 7.621 -14.159 1.00 4.60 H new ATOM 680 N HIS A 51 -0.563 11.452 -11.964 1.00 4.03 N ATOM 681 CA HIS A 51 -0.664 12.807 -12.484 1.00 5.09 C ATOM 682 C HIS A 51 0.533 13.643 -12.034 1.00 5.61 C ATOM 683 O HIS A 51 0.981 13.457 -10.903 1.00 6.11 O ATOM 684 CB HIS A 51 -1.991 13.440 -12.039 1.00 6.63 C ATOM 685 CG HIS A 51 -2.313 13.294 -10.569 1.00 7.78 C ATOM 686 ND1 HIS A 51 -3.317 12.512 -10.045 1.00 8.74 N ATOM 687 CD2 HIS A 51 -1.713 13.949 -9.523 1.00 8.70 C ATOM 688 CE1 HIS A 51 -3.323 12.696 -8.713 1.00 10.05 C ATOM 689 NE2 HIS A 51 -2.362 13.557 -8.346 1.00 10.12 N ATOM 0 H HIS A 51 -1.297 11.217 -11.296 1.00 4.03 H new ATOM 0 HA HIS A 51 -0.651 12.775 -13.573 1.00 5.09 H new ATOM 0 HB2 HIS A 51 -1.970 14.501 -12.286 1.00 6.63 H new ATOM 0 HB3 HIS A 51 -2.800 12.994 -12.618 1.00 6.63 H new ATOM 0 HD2 HIS A 51 -0.888 14.642 -9.595 1.00 8.70 H new ATOM 0 HE1 HIS A 51 -4.009 12.216 -8.031 1.00 10.05 H new ATOM 0 HE2 HIS A 51 -2.147 13.865 -7.398 1.00 10.12 H new TER 697 HIS A 51