USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 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= 0.382 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 156:sc= 2.08 (180deg=1.29) USER MOD Single : A 1 VAL N :NH3+ -124:sc= 0.262 (180deg=-0.472) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 170:sc= -0.432 USER MOD Single : A 11 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.3) USER MOD Single : A 12 ASN : amide:sc= -0.7 K(o=-0.7,f=-5.6!) USER MOD Single : A 19 SER OG : rot -37:sc= 0.766 USER MOD Single : A 20 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.136 K(o=-0.14,f=-2.8!) USER MOD Single : A 27 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.379) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc=0.000297 K(o=0.0003,f=-1) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.037) 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= -0.0809 X(o=-0.081,f=-0.14) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.087 12.000 1.102 1.00 2.59 N ATOM 2 CA VAL A 1 -9.445 12.100 -0.221 1.00 2.12 C ATOM 3 C VAL A 1 -9.743 10.788 -0.934 1.00 1.76 C ATOM 4 O VAL A 1 -10.193 9.873 -0.249 1.00 2.04 O ATOM 5 CB VAL A 1 -7.945 12.422 -0.065 1.00 2.76 C ATOM 6 CG1 VAL A 1 -7.143 12.347 -1.368 1.00 3.88 C ATOM 7 CG2 VAL A 1 -7.791 13.829 0.527 1.00 3.82 C ATOM 0 H1 VAL A 1 -10.739 12.800 1.233 1.00 2.59 H new ATOM 0 H2 VAL A 1 -10.617 11.107 1.164 1.00 2.59 H new ATOM 0 H3 VAL A 1 -9.359 12.022 1.844 1.00 2.59 H new ATOM 0 HA VAL A 1 -9.834 12.920 -0.825 1.00 2.12 H new ATOM 0 HB VAL A 1 -7.539 11.654 0.594 1.00 2.76 H new ATOM 0 HG11 VAL A 1 -6.099 12.588 -1.167 1.00 3.88 H new ATOM 0 HG12 VAL A 1 -7.211 11.340 -1.779 1.00 3.88 H new ATOM 0 HG13 VAL A 1 -7.548 13.060 -2.086 1.00 3.88 H new ATOM 0 HG21 VAL A 1 -6.732 14.062 0.640 1.00 3.82 H new ATOM 0 HG22 VAL A 1 -8.254 14.557 -0.139 1.00 3.82 H new ATOM 0 HG23 VAL A 1 -8.277 13.869 1.502 1.00 3.82 H new ATOM 17 N VAL A 2 -9.581 10.716 -2.254 1.00 1.56 N ATOM 18 CA VAL A 2 -9.727 9.498 -3.033 1.00 1.51 C ATOM 19 C VAL A 2 -8.330 9.120 -3.521 1.00 1.09 C ATOM 20 O VAL A 2 -7.617 9.972 -4.044 1.00 1.41 O ATOM 21 CB VAL A 2 -10.714 9.743 -4.183 1.00 2.20 C ATOM 22 CG1 VAL A 2 -10.736 8.561 -5.155 1.00 2.45 C ATOM 23 CG2 VAL A 2 -12.128 9.963 -3.635 1.00 2.73 C ATOM 0 H VAL A 2 -9.338 11.528 -2.822 1.00 1.56 H new ATOM 0 HA VAL A 2 -10.136 8.674 -2.448 1.00 1.51 H new ATOM 0 HB VAL A 2 -10.382 10.634 -4.716 1.00 2.20 H new ATOM 0 HG11 VAL A 2 -11.444 8.764 -5.958 1.00 2.45 H new ATOM 0 HG12 VAL A 2 -9.741 8.418 -5.576 1.00 2.45 H new ATOM 0 HG13 VAL A 2 -11.039 7.659 -4.624 1.00 2.45 H new ATOM 0 HG21 VAL A 2 -12.816 10.135 -4.463 1.00 2.73 H new ATOM 0 HG22 VAL A 2 -12.444 9.081 -3.078 1.00 2.73 H new ATOM 0 HG23 VAL A 2 -12.131 10.830 -2.974 1.00 2.73 H new ATOM 33 N TYR A 3 -7.929 7.875 -3.269 1.00 0.83 N ATOM 34 CA TYR A 3 -6.593 7.358 -3.523 1.00 0.63 C ATOM 35 C TYR A 3 -6.686 6.379 -4.696 1.00 0.64 C ATOM 36 O TYR A 3 -7.780 6.124 -5.198 1.00 0.76 O ATOM 37 CB TYR A 3 -6.056 6.695 -2.243 1.00 0.93 C ATOM 38 CG TYR A 3 -6.302 7.484 -0.966 1.00 0.48 C ATOM 39 CD1 TYR A 3 -7.553 7.401 -0.324 1.00 0.99 C ATOM 40 CD2 TYR A 3 -5.294 8.300 -0.419 1.00 1.05 C ATOM 41 CE1 TYR A 3 -7.808 8.158 0.830 1.00 1.50 C ATOM 42 CE2 TYR A 3 -5.542 9.035 0.754 1.00 1.59 C ATOM 43 CZ TYR A 3 -6.804 8.975 1.368 1.00 1.72 C ATOM 44 OH TYR A 3 -7.080 9.755 2.452 1.00 2.55 O ATOM 0 H TYR A 3 -8.553 7.175 -2.867 1.00 0.83 H new ATOM 0 HA TYR A 3 -5.894 8.151 -3.790 1.00 0.63 H new ATOM 0 HB2 TYR A 3 -6.514 5.711 -2.140 1.00 0.93 H new ATOM 0 HB3 TYR A 3 -4.983 6.537 -2.355 1.00 0.93 H new ATOM 0 HD1 TYR A 3 -8.319 6.752 -0.721 1.00 0.99 H new ATOM 0 HD2 TYR A 3 -4.329 8.362 -0.901 1.00 1.05 H new ATOM 0 HE1 TYR A 3 -8.778 8.111 1.303 1.00 1.50 H new ATOM 0 HE2 TYR A 3 -4.762 9.646 1.183 1.00 1.59 H new ATOM 0 HH TYR A 3 -6.279 10.261 2.704 1.00 2.55 H new ATOM 54 N THR A 4 -5.553 5.836 -5.147 1.00 0.65 N ATOM 55 CA THR A 4 -5.507 4.880 -6.244 1.00 0.63 C ATOM 56 C THR A 4 -4.815 3.603 -5.763 1.00 0.49 C ATOM 57 O THR A 4 -4.239 3.592 -4.672 1.00 0.44 O ATOM 58 CB THR A 4 -4.835 5.528 -7.462 1.00 0.76 C ATOM 59 OG1 THR A 4 -3.515 5.981 -7.173 1.00 0.89 O ATOM 60 CG2 THR A 4 -5.661 6.723 -7.965 1.00 0.86 C ATOM 0 H THR A 4 -4.637 6.052 -4.755 1.00 0.65 H new ATOM 0 HA THR A 4 -6.509 4.595 -6.564 1.00 0.63 H new ATOM 0 HB THR A 4 -4.779 4.756 -8.230 1.00 0.76 H new ATOM 0 HG1 THR A 4 -3.305 6.756 -7.735 1.00 0.89 H new ATOM 0 HG21 THR A 4 -5.168 7.169 -8.829 1.00 0.86 H new ATOM 0 HG22 THR A 4 -6.656 6.383 -8.251 1.00 0.86 H new ATOM 0 HG23 THR A 4 -5.746 7.466 -7.172 1.00 0.86 H new ATOM 68 N ASP A 5 -4.886 2.524 -6.552 1.00 0.48 N ATOM 69 CA ASP A 5 -4.264 1.241 -6.215 1.00 0.45 C ATOM 70 C ASP A 5 -2.739 1.393 -6.203 1.00 0.44 C ATOM 71 O ASP A 5 -2.224 2.452 -6.582 1.00 0.52 O ATOM 72 CB ASP A 5 -4.671 0.184 -7.246 1.00 0.56 C ATOM 73 CG ASP A 5 -6.110 -0.301 -7.123 1.00 0.73 C ATOM 74 OD1 ASP A 5 -6.696 -0.142 -6.034 1.00 1.56 O ATOM 75 OD2 ASP A 5 -6.613 -0.786 -8.158 1.00 2.11 O ATOM 0 H ASP A 5 -5.379 2.518 -7.445 1.00 0.48 H new ATOM 0 HA ASP A 5 -4.600 0.927 -5.227 1.00 0.45 H new ATOM 0 HB2 ASP A 5 -4.524 0.594 -8.245 1.00 0.56 H new ATOM 0 HB3 ASP A 5 -4.003 -0.673 -7.152 1.00 0.56 H new ATOM 80 N CYS A 6 -1.998 0.386 -5.730 1.00 0.50 N ATOM 81 CA CYS A 6 -0.537 0.358 -5.853 1.00 0.50 C ATOM 82 C CYS A 6 -0.105 -0.241 -7.190 1.00 0.48 C ATOM 83 O CYS A 6 -0.703 -1.221 -7.633 1.00 0.74 O ATOM 84 CB CYS A 6 0.124 -0.412 -4.697 1.00 0.59 C ATOM 85 SG CYS A 6 0.760 0.630 -3.375 1.00 1.09 S ATOM 0 H CYS A 6 -2.390 -0.427 -5.255 1.00 0.50 H new ATOM 0 HA CYS A 6 -0.201 1.394 -5.806 1.00 0.50 H new ATOM 0 HB2 CYS A 6 -0.603 -1.107 -4.277 1.00 0.59 H new ATOM 0 HB3 CYS A 6 0.943 -1.010 -5.097 1.00 0.59 H new ATOM 90 N THR A 7 0.977 0.299 -7.776 1.00 0.45 N ATOM 91 CA THR A 7 1.597 -0.216 -9.011 1.00 0.57 C ATOM 92 C THR A 7 2.816 -1.123 -8.773 1.00 0.47 C ATOM 93 O THR A 7 3.157 -1.895 -9.665 1.00 0.70 O ATOM 94 CB THR A 7 1.964 0.910 -9.998 1.00 0.86 C ATOM 95 OG1 THR A 7 3.146 1.595 -9.627 1.00 1.29 O ATOM 96 CG2 THR A 7 0.872 1.965 -10.183 1.00 1.10 C ATOM 0 H THR A 7 1.454 1.119 -7.400 1.00 0.45 H new ATOM 0 HA THR A 7 0.822 -0.838 -9.458 1.00 0.57 H new ATOM 0 HB THR A 7 2.105 0.377 -10.938 1.00 0.86 H new ATOM 0 HG1 THR A 7 3.337 2.297 -10.284 1.00 1.29 H new ATOM 0 HG21 THR A 7 1.212 2.720 -10.893 1.00 1.10 H new ATOM 0 HG22 THR A 7 -0.032 1.490 -10.563 1.00 1.10 H new ATOM 0 HG23 THR A 7 0.657 2.438 -9.225 1.00 1.10 H new ATOM 104 N GLU A 8 3.494 -1.022 -7.624 1.00 0.50 N ATOM 105 CA GLU A 8 4.626 -1.877 -7.262 1.00 0.40 C ATOM 106 C GLU A 8 4.443 -2.373 -5.825 1.00 0.31 C ATOM 107 O GLU A 8 3.672 -1.788 -5.063 1.00 0.35 O ATOM 108 CB GLU A 8 5.955 -1.113 -7.415 1.00 0.56 C ATOM 109 CG GLU A 8 5.941 0.210 -6.632 1.00 0.92 C ATOM 110 CD GLU A 8 7.318 0.841 -6.420 1.00 1.68 C ATOM 111 OE1 GLU A 8 8.320 0.168 -6.749 1.00 2.48 O ATOM 112 OE2 GLU A 8 7.335 1.986 -5.902 1.00 2.57 O ATOM 0 H GLU A 8 3.266 -0.331 -6.909 1.00 0.50 H new ATOM 0 HA GLU A 8 4.660 -2.735 -7.934 1.00 0.40 H new ATOM 0 HB2 GLU A 8 6.776 -1.737 -7.062 1.00 0.56 H new ATOM 0 HB3 GLU A 8 6.139 -0.910 -8.470 1.00 0.56 H new ATOM 0 HG2 GLU A 8 5.307 0.922 -7.160 1.00 0.92 H new ATOM 0 HG3 GLU A 8 5.482 0.036 -5.659 1.00 0.92 H new ATOM 119 N SER A 9 5.143 -3.452 -5.455 1.00 0.33 N ATOM 120 CA SER A 9 5.121 -3.959 -4.093 1.00 0.33 C ATOM 121 C SER A 9 5.974 -3.078 -3.187 1.00 0.36 C ATOM 122 O SER A 9 6.925 -2.444 -3.634 1.00 0.50 O ATOM 123 CB SER A 9 5.607 -5.411 -4.031 1.00 0.43 C ATOM 124 OG SER A 9 4.540 -6.281 -4.344 1.00 0.45 O ATOM 0 H SER A 9 5.733 -3.989 -6.091 1.00 0.33 H new ATOM 0 HA SER A 9 4.089 -3.935 -3.743 1.00 0.33 H new ATOM 0 HB2 SER A 9 6.429 -5.560 -4.731 1.00 0.43 H new ATOM 0 HB3 SER A 9 5.992 -5.634 -3.036 1.00 0.43 H new ATOM 0 HG SER A 9 4.884 -7.191 -4.463 1.00 0.45 H new ATOM 130 N GLY A 10 5.658 -3.080 -1.892 1.00 0.35 N ATOM 131 CA GLY A 10 6.454 -2.357 -0.912 1.00 0.40 C ATOM 132 C GLY A 10 6.139 -0.860 -0.935 1.00 0.37 C ATOM 133 O GLY A 10 6.956 -0.054 -0.487 1.00 0.54 O ATOM 0 H GLY A 10 4.856 -3.575 -1.502 1.00 0.35 H new ATOM 0 HA2 GLY A 10 6.260 -2.756 0.083 1.00 0.40 H new ATOM 0 HA3 GLY A 10 7.514 -2.511 -1.116 1.00 0.40 H new ATOM 137 N GLN A 11 4.949 -0.496 -1.430 1.00 0.42 N ATOM 138 CA GLN A 11 4.471 0.874 -1.464 1.00 0.41 C ATOM 139 C GLN A 11 3.360 1.062 -0.440 1.00 0.39 C ATOM 140 O GLN A 11 2.586 0.135 -0.210 1.00 0.61 O ATOM 141 CB GLN A 11 3.924 1.214 -2.852 1.00 0.53 C ATOM 142 CG GLN A 11 4.911 1.970 -3.735 1.00 0.66 C ATOM 143 CD GLN A 11 4.267 2.387 -5.058 1.00 0.76 C ATOM 144 OE1 GLN A 11 3.204 1.904 -5.451 1.00 2.15 O ATOM 145 NE2 GLN A 11 4.906 3.316 -5.753 1.00 1.35 N ATOM 0 H GLN A 11 4.287 -1.165 -1.823 1.00 0.42 H new ATOM 0 HA GLN A 11 5.307 1.534 -1.231 1.00 0.41 H new ATOM 0 HB2 GLN A 11 3.635 0.291 -3.354 1.00 0.53 H new ATOM 0 HB3 GLN A 11 3.020 1.812 -2.739 1.00 0.53 H new ATOM 0 HG2 GLN A 11 5.270 2.854 -3.208 1.00 0.66 H new ATOM 0 HG3 GLN A 11 5.780 1.342 -3.933 1.00 0.66 H new ATOM 0 HE21 GLN A 11 5.785 3.699 -5.405 1.00 1.35 H new ATOM 0 HE22 GLN A 11 4.519 3.648 -6.636 1.00 1.35 H new ATOM 154 N ASN A 12 3.260 2.261 0.138 1.00 0.51 N ATOM 155 CA ASN A 12 2.179 2.637 1.045 1.00 0.55 C ATOM 156 C ASN A 12 1.326 3.755 0.446 1.00 0.36 C ATOM 157 O ASN A 12 1.623 4.256 -0.641 1.00 0.35 O ATOM 158 CB ASN A 12 2.740 2.969 2.438 1.00 0.72 C ATOM 159 CG ASN A 12 3.473 4.302 2.589 1.00 0.76 C ATOM 160 OD1 ASN A 12 3.258 5.251 1.846 1.00 0.89 O ATOM 161 ND2 ASN A 12 4.352 4.398 3.582 1.00 1.04 N ATOM 0 H ASN A 12 3.939 3.007 -0.015 1.00 0.51 H new ATOM 0 HA ASN A 12 1.507 1.789 1.177 1.00 0.55 H new ATOM 0 HB2 ASN A 12 1.914 2.954 3.149 1.00 0.72 H new ATOM 0 HB3 ASN A 12 3.424 2.171 2.727 1.00 0.72 H new ATOM 0 HD21 ASN A 12 4.858 5.271 3.733 1.00 1.04 H new ATOM 0 HD22 ASN A 12 4.521 3.599 4.193 1.00 1.04 H new ATOM 168 N LEU A 13 0.262 4.141 1.159 1.00 0.35 N ATOM 169 CA LEU A 13 -0.618 5.242 0.774 1.00 0.40 C ATOM 170 C LEU A 13 -1.357 4.934 -0.538 1.00 0.42 C ATOM 171 O LEU A 13 -1.514 5.791 -1.406 1.00 0.52 O ATOM 172 CB LEU A 13 0.157 6.585 0.755 1.00 0.53 C ATOM 173 CG LEU A 13 -0.273 7.588 1.837 1.00 0.69 C ATOM 174 CD1 LEU A 13 -1.759 7.954 1.767 1.00 2.17 C ATOM 175 CD2 LEU A 13 0.127 7.100 3.231 1.00 1.98 C ATOM 0 H LEU A 13 -0.013 3.689 2.031 1.00 0.35 H new ATOM 0 HA LEU A 13 -1.397 5.352 1.529 1.00 0.40 H new ATOM 0 HB2 LEU A 13 1.220 6.377 0.873 1.00 0.53 H new ATOM 0 HB3 LEU A 13 0.030 7.049 -0.223 1.00 0.53 H new ATOM 0 HG LEU A 13 0.268 8.512 1.634 1.00 0.69 H new ATOM 0 HD11 LEU A 13 -1.996 8.665 2.558 1.00 2.17 H new ATOM 0 HD12 LEU A 13 -1.978 8.403 0.798 1.00 2.17 H new ATOM 0 HD13 LEU A 13 -2.362 7.055 1.895 1.00 2.17 H new ATOM 0 HD21 LEU A 13 -0.190 7.829 3.977 1.00 1.98 H new ATOM 0 HD22 LEU A 13 -0.353 6.143 3.433 1.00 1.98 H new ATOM 0 HD23 LEU A 13 1.209 6.980 3.278 1.00 1.98 H new ATOM 187 N CYS A 14 -1.852 3.699 -0.672 1.00 0.43 N ATOM 188 CA CYS A 14 -2.557 3.235 -1.862 1.00 0.46 C ATOM 189 C CYS A 14 -3.600 2.207 -1.456 1.00 0.38 C ATOM 190 O CYS A 14 -3.471 1.579 -0.408 1.00 0.43 O ATOM 191 CB CYS A 14 -1.566 2.595 -2.827 1.00 0.72 C ATOM 192 SG CYS A 14 -0.848 1.077 -2.156 1.00 1.46 S ATOM 0 H CYS A 14 -1.771 2.988 0.055 1.00 0.43 H new ATOM 0 HA CYS A 14 -3.042 4.080 -2.350 1.00 0.46 H new ATOM 0 HB2 CYS A 14 -2.069 2.373 -3.768 1.00 0.72 H new ATOM 0 HB3 CYS A 14 -0.769 3.304 -3.051 1.00 0.72 H new ATOM 197 N LEU A 15 -4.636 2.055 -2.273 1.00 0.33 N ATOM 198 CA LEU A 15 -5.738 1.123 -2.024 1.00 0.30 C ATOM 199 C LEU A 15 -5.239 -0.314 -2.184 1.00 0.42 C ATOM 200 O LEU A 15 -4.463 -0.570 -3.105 1.00 0.59 O ATOM 201 CB LEU A 15 -6.900 1.474 -2.969 1.00 0.30 C ATOM 202 CG LEU A 15 -7.384 2.931 -2.832 1.00 0.36 C ATOM 203 CD1 LEU A 15 -8.652 3.171 -3.654 1.00 0.41 C ATOM 204 CD2 LEU A 15 -7.666 3.287 -1.374 1.00 0.37 C ATOM 0 H LEU A 15 -4.739 2.582 -3.140 1.00 0.33 H new ATOM 0 HA LEU A 15 -6.109 1.209 -1.003 1.00 0.30 H new ATOM 0 HB2 LEU A 15 -6.587 1.299 -3.998 1.00 0.30 H new ATOM 0 HB3 LEU A 15 -7.735 0.802 -2.771 1.00 0.30 H new ATOM 0 HG LEU A 15 -6.583 3.567 -3.208 1.00 0.36 H new ATOM 0 HD11 LEU A 15 -8.970 4.207 -3.538 1.00 0.41 H new ATOM 0 HD12 LEU A 15 -8.447 2.970 -4.706 1.00 0.41 H new ATOM 0 HD13 LEU A 15 -9.443 2.507 -3.305 1.00 0.41 H new ATOM 0 HD21 LEU A 15 -8.005 4.321 -1.311 1.00 0.37 H new ATOM 0 HD22 LEU A 15 -8.439 2.627 -0.981 1.00 0.37 H new ATOM 0 HD23 LEU A 15 -6.755 3.168 -0.788 1.00 0.37 H new ATOM 216 N CYS A 16 -5.565 -1.227 -1.254 1.00 0.61 N ATOM 217 CA CYS A 16 -4.900 -2.535 -1.234 1.00 0.67 C ATOM 218 C CYS A 16 -5.921 -3.587 -0.837 1.00 0.80 C ATOM 219 O CYS A 16 -6.301 -4.421 -1.654 1.00 1.03 O ATOM 220 CB CYS A 16 -3.678 -2.525 -0.302 1.00 0.47 C ATOM 221 SG CYS A 16 -2.643 -4.022 -0.330 1.00 0.54 S ATOM 0 H CYS A 16 -6.266 -1.088 -0.526 1.00 0.61 H new ATOM 0 HA CYS A 16 -4.516 -2.773 -2.226 1.00 0.67 H new ATOM 0 HB2 CYS A 16 -3.054 -1.670 -0.563 1.00 0.47 H new ATOM 0 HB3 CYS A 16 -4.025 -2.366 0.719 1.00 0.47 H new ATOM 226 N GLU A 17 -6.450 -3.473 0.382 1.00 0.75 N ATOM 227 CA GLU A 17 -7.694 -4.157 0.714 1.00 0.91 C ATOM 228 C GLU A 17 -8.889 -3.304 0.287 1.00 0.69 C ATOM 229 O GLU A 17 -9.437 -2.524 1.069 1.00 0.77 O ATOM 230 CB GLU A 17 -7.747 -4.547 2.193 1.00 1.18 C ATOM 231 CG GLU A 17 -6.984 -5.854 2.445 1.00 1.35 C ATOM 232 CD GLU A 17 -7.533 -6.575 3.666 1.00 2.70 C ATOM 233 OE1 GLU A 17 -7.535 -5.933 4.738 1.00 3.64 O ATOM 234 OE2 GLU A 17 -7.964 -7.735 3.491 1.00 3.57 O ATOM 0 H GLU A 17 -6.044 -2.924 1.140 1.00 0.75 H new ATOM 0 HA GLU A 17 -7.739 -5.093 0.157 1.00 0.91 H new ATOM 0 HB2 GLU A 17 -7.318 -3.749 2.799 1.00 1.18 H new ATOM 0 HB3 GLU A 17 -8.785 -4.662 2.506 1.00 1.18 H new ATOM 0 HG2 GLU A 17 -7.062 -6.500 1.570 1.00 1.35 H new ATOM 0 HG3 GLU A 17 -5.925 -5.640 2.590 1.00 1.35 H new ATOM 241 N GLY A 18 -9.313 -3.475 -0.966 1.00 0.52 N ATOM 242 CA GLY A 18 -10.465 -2.769 -1.499 1.00 0.43 C ATOM 243 C GLY A 18 -10.233 -1.265 -1.401 1.00 0.37 C ATOM 244 O GLY A 18 -9.129 -0.800 -1.659 1.00 0.45 O ATOM 0 H GLY A 18 -8.866 -4.105 -1.632 1.00 0.52 H new ATOM 0 HA2 GLY A 18 -10.631 -3.055 -2.538 1.00 0.43 H new ATOM 0 HA3 GLY A 18 -11.362 -3.046 -0.945 1.00 0.43 H new ATOM 248 N SER A 19 -11.243 -0.502 -0.972 1.00 0.49 N ATOM 249 CA SER A 19 -11.109 0.941 -0.824 1.00 0.48 C ATOM 250 C SER A 19 -10.340 1.331 0.446 1.00 0.50 C ATOM 251 O SER A 19 -10.263 2.523 0.744 1.00 0.57 O ATOM 252 CB SER A 19 -12.493 1.608 -0.845 1.00 0.64 C ATOM 253 OG SER A 19 -12.355 3.014 -0.929 1.00 0.77 O ATOM 0 H SER A 19 -12.163 -0.866 -0.722 1.00 0.49 H new ATOM 0 HA SER A 19 -10.524 1.301 -1.671 1.00 0.48 H new ATOM 0 HB2 SER A 19 -13.069 1.240 -1.694 1.00 0.64 H new ATOM 0 HB3 SER A 19 -13.047 1.342 0.056 1.00 0.64 H new ATOM 0 HG SER A 19 -11.585 3.300 -0.395 1.00 0.77 H new ATOM 259 N ASN A 20 -9.798 0.379 1.212 1.00 0.53 N ATOM 260 CA ASN A 20 -9.018 0.691 2.398 1.00 0.58 C ATOM 261 C ASN A 20 -7.574 0.926 1.967 1.00 0.39 C ATOM 262 O ASN A 20 -6.966 0.092 1.290 1.00 0.41 O ATOM 263 CB ASN A 20 -9.121 -0.418 3.448 1.00 0.79 C ATOM 264 CG ASN A 20 -10.571 -0.739 3.797 1.00 1.07 C ATOM 265 OD1 ASN A 20 -11.168 -0.096 4.653 1.00 1.78 O ATOM 266 ND2 ASN A 20 -11.156 -1.727 3.125 1.00 1.58 N ATOM 0 H ASN A 20 -9.890 -0.619 1.024 1.00 0.53 H new ATOM 0 HA ASN A 20 -9.411 1.591 2.871 1.00 0.58 H new ATOM 0 HB2 ASN A 20 -8.630 -1.317 3.076 1.00 0.79 H new ATOM 0 HB3 ASN A 20 -8.589 -0.114 4.350 1.00 0.79 H new ATOM 0 HD21 ASN A 20 -12.128 -1.968 3.316 1.00 1.58 H new ATOM 0 HD22 ASN A 20 -10.632 -2.243 2.418 1.00 1.58 H new ATOM 273 N VAL A 21 -7.047 2.091 2.343 1.00 0.33 N ATOM 274 CA VAL A 21 -5.694 2.504 2.025 1.00 0.28 C ATOM 275 C VAL A 21 -4.716 1.719 2.902 1.00 0.34 C ATOM 276 O VAL A 21 -4.949 1.555 4.099 1.00 0.48 O ATOM 277 CB VAL A 21 -5.546 4.020 2.262 1.00 0.43 C ATOM 278 CG1 VAL A 21 -4.205 4.535 1.729 1.00 2.07 C ATOM 279 CG2 VAL A 21 -6.637 4.868 1.594 1.00 2.04 C ATOM 0 H VAL A 21 -7.564 2.782 2.887 1.00 0.33 H new ATOM 0 HA VAL A 21 -5.475 2.298 0.977 1.00 0.28 H new ATOM 0 HB VAL A 21 -5.625 4.129 3.344 1.00 0.43 H new ATOM 0 HG11 VAL A 21 -4.129 5.607 1.910 1.00 2.07 H new ATOM 0 HG12 VAL A 21 -3.390 4.022 2.239 1.00 2.07 H new ATOM 0 HG13 VAL A 21 -4.141 4.343 0.658 1.00 2.07 H new ATOM 0 HG21 VAL A 21 -6.461 5.922 1.809 1.00 2.04 H new ATOM 0 HG22 VAL A 21 -6.613 4.708 0.516 1.00 2.04 H new ATOM 0 HG23 VAL A 21 -7.613 4.577 1.982 1.00 2.04 H new ATOM 289 N CYS A 22 -3.586 1.296 2.334 1.00 0.29 N ATOM 290 CA CYS A 22 -2.484 0.748 3.100 1.00 0.30 C ATOM 291 C CYS A 22 -1.773 1.882 3.838 1.00 0.44 C ATOM 292 O CYS A 22 -0.893 2.558 3.296 1.00 0.52 O ATOM 293 CB CYS A 22 -1.546 -0.068 2.213 1.00 0.25 C ATOM 294 SG CYS A 22 -0.434 -1.132 3.162 1.00 0.27 S ATOM 0 H CYS A 22 -3.416 1.327 1.329 1.00 0.29 H new ATOM 0 HA CYS A 22 -2.864 0.050 3.846 1.00 0.30 H new ATOM 0 HB2 CYS A 22 -2.138 -0.682 1.534 1.00 0.25 H new ATOM 0 HB3 CYS A 22 -0.955 0.610 1.597 1.00 0.25 H new ATOM 299 N GLY A 23 -2.263 2.118 5.060 1.00 0.68 N ATOM 300 CA GLY A 23 -1.841 3.157 5.985 1.00 1.02 C ATOM 301 C GLY A 23 -0.327 3.215 6.199 1.00 0.80 C ATOM 302 O GLY A 23 0.390 2.237 5.998 1.00 0.60 O ATOM 0 H GLY A 23 -3.014 1.547 5.447 1.00 0.68 H new ATOM 0 HA2 GLY A 23 -2.183 4.123 5.613 1.00 1.02 H new ATOM 0 HA3 GLY A 23 -2.329 2.995 6.946 1.00 1.02 H new ATOM 306 N GLN A 24 0.158 4.385 6.624 1.00 0.90 N ATOM 307 CA GLN A 24 1.571 4.602 6.883 1.00 0.70 C ATOM 308 C GLN A 24 2.134 3.558 7.850 1.00 0.37 C ATOM 309 O GLN A 24 1.440 3.102 8.756 1.00 0.52 O ATOM 310 CB GLN A 24 1.815 6.031 7.392 1.00 0.96 C ATOM 311 CG GLN A 24 2.524 6.844 6.307 1.00 1.51 C ATOM 312 CD GLN A 24 2.718 8.298 6.720 1.00 2.12 C ATOM 313 OE1 GLN A 24 3.335 8.581 7.740 1.00 2.56 O ATOM 314 NE2 GLN A 24 2.195 9.238 5.938 1.00 3.40 N ATOM 0 H GLN A 24 -0.424 5.205 6.796 1.00 0.90 H new ATOM 0 HA GLN A 24 2.106 4.484 5.941 1.00 0.70 H new ATOM 0 HB2 GLN A 24 0.868 6.502 7.654 1.00 0.96 H new ATOM 0 HB3 GLN A 24 2.420 6.007 8.298 1.00 0.96 H new ATOM 0 HG2 GLN A 24 3.494 6.395 6.093 1.00 1.51 H new ATOM 0 HG3 GLN A 24 1.943 6.803 5.385 1.00 1.51 H new ATOM 0 HE21 GLN A 24 1.686 8.974 5.094 1.00 3.40 H new ATOM 0 HE22 GLN A 24 2.303 10.223 6.182 1.00 3.40 H new ATOM 323 N GLY A 25 3.390 3.166 7.623 1.00 0.46 N ATOM 324 CA GLY A 25 4.040 2.099 8.368 1.00 0.67 C ATOM 325 C GLY A 25 3.630 0.706 7.879 1.00 0.61 C ATOM 326 O GLY A 25 4.157 -0.288 8.370 1.00 0.93 O ATOM 0 H GLY A 25 3.985 3.587 6.910 1.00 0.46 H new ATOM 0 HA2 GLY A 25 5.121 2.207 8.282 1.00 0.67 H new ATOM 0 HA3 GLY A 25 3.793 2.196 9.425 1.00 0.67 H new ATOM 330 N ASN A 26 2.723 0.615 6.901 1.00 0.39 N ATOM 331 CA ASN A 26 2.307 -0.618 6.245 1.00 0.32 C ATOM 332 C ASN A 26 2.562 -0.460 4.746 1.00 0.48 C ATOM 333 O ASN A 26 2.566 0.667 4.263 1.00 0.93 O ATOM 334 CB ASN A 26 0.809 -0.889 6.498 1.00 0.44 C ATOM 335 CG ASN A 26 0.332 -0.732 7.945 1.00 0.67 C ATOM 336 OD1 ASN A 26 1.110 -0.634 8.884 1.00 1.66 O ATOM 337 ND2 ASN A 26 -0.972 -0.784 8.172 1.00 1.07 N ATOM 0 H ASN A 26 2.242 1.436 6.533 1.00 0.39 H new ATOM 0 HA ASN A 26 2.872 -1.461 6.644 1.00 0.32 H new ATOM 0 HB2 ASN A 26 0.227 -0.215 5.870 1.00 0.44 H new ATOM 0 HB3 ASN A 26 0.584 -1.904 6.170 1.00 0.44 H new ATOM 0 HD21 ASN A 26 -1.325 -0.742 9.128 1.00 1.07 H new ATOM 0 HD22 ASN A 26 -1.623 -0.866 7.391 1.00 1.07 H new ATOM 344 N LYS A 27 2.781 -1.554 4.004 1.00 0.34 N ATOM 345 CA LYS A 27 3.004 -1.526 2.563 1.00 0.53 C ATOM 346 C LYS A 27 2.253 -2.645 1.845 1.00 0.35 C ATOM 347 O LYS A 27 1.944 -3.662 2.471 1.00 0.30 O ATOM 348 CB LYS A 27 4.491 -1.590 2.244 1.00 1.03 C ATOM 349 CG LYS A 27 5.414 -2.410 3.152 1.00 0.98 C ATOM 350 CD LYS A 27 5.069 -3.896 3.290 1.00 2.03 C ATOM 351 CE LYS A 27 6.218 -4.654 3.985 1.00 1.28 C ATOM 352 NZ LYS A 27 6.890 -5.613 3.082 1.00 2.41 N ATOM 0 H LYS A 27 2.807 -2.494 4.399 1.00 0.34 H new ATOM 0 HA LYS A 27 2.608 -0.579 2.195 1.00 0.53 H new ATOM 0 HB2 LYS A 27 4.593 -1.982 1.232 1.00 1.03 H new ATOM 0 HB3 LYS A 27 4.868 -0.567 2.230 1.00 1.03 H new ATOM 0 HG2 LYS A 27 6.432 -2.327 2.772 1.00 0.98 H new ATOM 0 HG3 LYS A 27 5.407 -1.961 4.145 1.00 0.98 H new ATOM 0 HD2 LYS A 27 4.150 -4.010 3.865 1.00 2.03 H new ATOM 0 HD3 LYS A 27 4.885 -4.326 2.305 1.00 2.03 H new ATOM 0 HE2 LYS A 27 6.949 -3.937 4.358 1.00 1.28 H new ATOM 0 HE3 LYS A 27 5.826 -5.188 4.850 1.00 1.28 H new ATOM 0 HZ1 LYS A 27 7.826 -5.855 3.466 1.00 2.41 H new ATOM 0 HZ2 LYS A 27 6.315 -6.476 3.002 1.00 2.41 H new ATOM 0 HZ3 LYS A 27 7.003 -5.184 2.141 1.00 2.41 H new ATOM 366 N CYS A 28 1.967 -2.455 0.543 1.00 0.39 N ATOM 367 CA CYS A 28 1.091 -3.357 -0.189 1.00 0.32 C ATOM 368 C CYS A 28 2.006 -4.231 -1.003 1.00 0.31 C ATOM 369 O CYS A 28 2.891 -3.708 -1.681 1.00 0.46 O ATOM 370 CB CYS A 28 0.095 -2.627 -1.098 1.00 0.52 C ATOM 371 SG CYS A 28 -1.147 -3.725 -1.862 1.00 0.65 S ATOM 0 H CYS A 28 2.335 -1.683 -0.013 1.00 0.39 H new ATOM 0 HA CYS A 28 0.473 -3.925 0.506 1.00 0.32 H new ATOM 0 HB2 CYS A 28 -0.419 -1.861 -0.517 1.00 0.52 H new ATOM 0 HB3 CYS A 28 0.646 -2.113 -1.886 1.00 0.52 H new ATOM 376 N ILE A 29 1.859 -5.546 -0.894 1.00 0.25 N ATOM 377 CA ILE A 29 2.548 -6.439 -1.793 1.00 0.28 C ATOM 378 C ILE A 29 1.527 -6.695 -2.901 1.00 0.28 C ATOM 379 O ILE A 29 0.449 -7.234 -2.640 1.00 0.36 O ATOM 380 CB ILE A 29 3.073 -7.677 -1.042 1.00 0.40 C ATOM 381 CG1 ILE A 29 4.145 -7.334 0.006 1.00 0.55 C ATOM 382 CG2 ILE A 29 3.637 -8.737 -2.001 1.00 0.49 C ATOM 383 CD1 ILE A 29 3.630 -6.526 1.199 1.00 1.62 C ATOM 0 H ILE A 29 1.273 -6.006 -0.197 1.00 0.25 H new ATOM 0 HA ILE A 29 3.462 -6.039 -2.231 1.00 0.28 H new ATOM 0 HB ILE A 29 2.203 -8.082 -0.525 1.00 0.40 H new ATOM 0 HG12 ILE A 29 4.585 -8.261 0.374 1.00 0.55 H new ATOM 0 HG13 ILE A 29 4.943 -6.773 -0.480 1.00 0.55 H new ATOM 0 HG21 ILE A 29 3.996 -9.592 -1.428 1.00 0.49 H new ATOM 0 HG22 ILE A 29 2.854 -9.062 -2.686 1.00 0.49 H new ATOM 0 HG23 ILE A 29 4.462 -8.310 -2.571 1.00 0.49 H new ATOM 0 HD11 ILE A 29 4.452 -6.329 1.887 1.00 1.62 H new ATOM 0 HD12 ILE A 29 3.217 -5.581 0.847 1.00 1.62 H new ATOM 0 HD13 ILE A 29 2.853 -7.092 1.714 1.00 1.62 H new ATOM 395 N LEU A 30 1.824 -6.235 -4.120 1.00 0.32 N ATOM 396 CA LEU A 30 1.094 -6.681 -5.293 1.00 0.37 C ATOM 397 C LEU A 30 1.412 -8.168 -5.446 1.00 0.54 C ATOM 398 O LEU A 30 2.579 -8.546 -5.359 1.00 1.23 O ATOM 399 CB LEU A 30 1.533 -5.882 -6.534 1.00 0.47 C ATOM 400 CG LEU A 30 0.552 -4.758 -6.903 1.00 0.66 C ATOM 401 CD1 LEU A 30 0.508 -3.666 -5.830 1.00 1.87 C ATOM 402 CD2 LEU A 30 0.918 -4.145 -8.264 1.00 2.05 C ATOM 0 H LEU A 30 2.562 -5.558 -4.312 1.00 0.32 H new ATOM 0 HA LEU A 30 0.021 -6.523 -5.187 1.00 0.37 H new ATOM 0 HB2 LEU A 30 2.518 -5.452 -6.353 1.00 0.47 H new ATOM 0 HB3 LEU A 30 1.633 -6.562 -7.380 1.00 0.47 H new ATOM 0 HG LEU A 30 -0.441 -5.204 -6.968 1.00 0.66 H new ATOM 0 HD11 LEU A 30 -0.197 -2.890 -6.129 1.00 1.87 H new ATOM 0 HD12 LEU A 30 0.190 -4.100 -4.882 1.00 1.87 H new ATOM 0 HD13 LEU A 30 1.500 -3.229 -5.714 1.00 1.87 H new ATOM 0 HD21 LEU A 30 0.212 -3.351 -8.507 1.00 2.05 H new ATOM 0 HD22 LEU A 30 1.926 -3.732 -8.218 1.00 2.05 H new ATOM 0 HD23 LEU A 30 0.876 -4.916 -9.033 1.00 2.05 H new ATOM 414 N GLY A 31 0.387 -9.006 -5.619 1.00 0.81 N ATOM 415 CA GLY A 31 0.577 -10.443 -5.803 1.00 0.99 C ATOM 416 C GLY A 31 1.560 -10.725 -6.939 1.00 1.76 C ATOM 417 O GLY A 31 1.637 -9.926 -7.873 1.00 2.60 O ATOM 0 H GLY A 31 -0.589 -8.709 -5.635 1.00 0.81 H new ATOM 0 HA2 GLY A 31 0.948 -10.886 -4.878 1.00 0.99 H new ATOM 0 HA3 GLY A 31 -0.381 -10.915 -6.021 1.00 0.99 H new ATOM 421 N SER A 32 2.286 -11.852 -6.907 1.00 1.92 N ATOM 422 CA SER A 32 3.259 -12.110 -7.974 1.00 2.82 C ATOM 423 C SER A 32 3.138 -13.489 -8.642 1.00 2.96 C ATOM 424 O SER A 32 4.162 -14.118 -8.910 1.00 3.88 O ATOM 425 CB SER A 32 4.649 -11.828 -7.401 1.00 3.70 C ATOM 426 OG SER A 32 4.888 -10.432 -7.313 1.00 4.61 O ATOM 0 H SER A 32 2.223 -12.571 -6.186 1.00 1.92 H new ATOM 0 HA SER A 32 3.051 -11.439 -8.808 1.00 2.82 H new ATOM 0 HB2 SER A 32 4.737 -12.279 -6.413 1.00 3.70 H new ATOM 0 HB3 SER A 32 5.407 -12.292 -8.032 1.00 3.70 H new ATOM 0 HG SER A 32 5.782 -10.276 -6.942 1.00 4.61 H new ATOM 432 N ASP A 33 1.909 -13.942 -8.931 1.00 2.62 N ATOM 433 CA ASP A 33 1.563 -15.367 -8.760 1.00 2.82 C ATOM 434 C ASP A 33 0.064 -15.573 -8.495 1.00 2.45 C ATOM 435 O ASP A 33 -0.329 -16.468 -7.751 1.00 2.87 O ATOM 436 CB ASP A 33 2.352 -16.076 -7.622 1.00 3.62 C ATOM 437 CG ASP A 33 2.170 -15.453 -6.243 1.00 4.48 C ATOM 438 OD1 ASP A 33 1.558 -14.359 -6.194 1.00 5.19 O ATOM 439 OD2 ASP A 33 2.708 -16.042 -5.280 1.00 5.36 O ATOM 0 H ASP A 33 1.149 -13.357 -9.278 1.00 2.62 H new ATOM 0 HA ASP A 33 1.846 -15.820 -9.710 1.00 2.82 H new ATOM 0 HB2 ASP A 33 2.042 -17.120 -7.579 1.00 3.62 H new ATOM 0 HB3 ASP A 33 3.413 -16.068 -7.873 1.00 3.62 H new ATOM 444 N GLY A 34 -0.809 -14.763 -9.095 1.00 2.27 N ATOM 445 CA GLY A 34 -2.247 -14.929 -8.908 1.00 2.39 C ATOM 446 C GLY A 34 -2.749 -14.491 -7.525 1.00 1.98 C ATOM 447 O GLY A 34 -3.955 -14.338 -7.345 1.00 1.96 O ATOM 0 H GLY A 34 -0.547 -13.992 -9.709 1.00 2.27 H new ATOM 0 HA2 GLY A 34 -2.771 -14.356 -9.672 1.00 2.39 H new ATOM 0 HA3 GLY A 34 -2.505 -15.977 -9.062 1.00 2.39 H new ATOM 451 N GLU A 35 -1.853 -14.171 -6.589 1.00 1.84 N ATOM 452 CA GLU A 35 -2.200 -13.547 -5.328 1.00 1.50 C ATOM 453 C GLU A 35 -2.808 -12.156 -5.496 1.00 1.29 C ATOM 454 O GLU A 35 -2.665 -11.504 -6.530 1.00 1.52 O ATOM 455 CB GLU A 35 -0.945 -13.488 -4.449 1.00 1.68 C ATOM 456 CG GLU A 35 -0.677 -14.863 -3.816 1.00 1.91 C ATOM 457 CD GLU A 35 -1.824 -15.326 -2.920 1.00 2.20 C ATOM 458 OE1 GLU A 35 -2.487 -14.430 -2.345 1.00 3.42 O ATOM 459 OE2 GLU A 35 -2.044 -16.556 -2.857 1.00 2.99 O ATOM 0 H GLU A 35 -0.853 -14.344 -6.696 1.00 1.84 H new ATOM 0 HA GLU A 35 -2.971 -14.153 -4.852 1.00 1.50 H new ATOM 0 HB2 GLU A 35 -0.087 -13.181 -5.047 1.00 1.68 H new ATOM 0 HB3 GLU A 35 -1.074 -12.739 -3.668 1.00 1.68 H new ATOM 0 HG2 GLU A 35 -0.517 -15.598 -4.605 1.00 1.91 H new ATOM 0 HG3 GLU A 35 0.242 -14.818 -3.231 1.00 1.91 H new ATOM 466 N LYS A 36 -3.588 -11.765 -4.483 1.00 0.96 N ATOM 467 CA LYS A 36 -4.299 -10.499 -4.430 1.00 0.84 C ATOM 468 C LYS A 36 -3.458 -9.482 -3.656 1.00 0.72 C ATOM 469 O LYS A 36 -2.477 -9.832 -3.006 1.00 0.76 O ATOM 470 CB LYS A 36 -5.692 -10.716 -3.818 1.00 0.79 C ATOM 471 CG LYS A 36 -6.504 -11.690 -4.688 1.00 0.97 C ATOM 472 CD LYS A 36 -7.976 -11.828 -4.271 1.00 2.11 C ATOM 473 CE LYS A 36 -8.133 -12.586 -2.945 1.00 3.41 C ATOM 474 NZ LYS A 36 -9.528 -13.023 -2.722 1.00 4.37 N ATOM 0 H LYS A 36 -3.742 -12.343 -3.657 1.00 0.96 H new ATOM 0 HA LYS A 36 -4.452 -10.097 -5.432 1.00 0.84 H new ATOM 0 HB2 LYS A 36 -5.596 -11.112 -2.807 1.00 0.79 H new ATOM 0 HB3 LYS A 36 -6.216 -9.763 -3.739 1.00 0.79 H new ATOM 0 HG2 LYS A 36 -6.461 -11.356 -5.725 1.00 0.97 H new ATOM 0 HG3 LYS A 36 -6.033 -12.672 -4.650 1.00 0.97 H new ATOM 0 HD2 LYS A 36 -8.420 -10.837 -4.176 1.00 2.11 H new ATOM 0 HD3 LYS A 36 -8.526 -12.350 -5.054 1.00 2.11 H new ATOM 0 HE2 LYS A 36 -7.476 -13.455 -2.944 1.00 3.41 H new ATOM 0 HE3 LYS A 36 -7.817 -11.946 -2.121 1.00 3.41 H new ATOM 0 HZ1 LYS A 36 -9.592 -13.531 -1.817 1.00 4.37 H new ATOM 0 HZ2 LYS A 36 -10.153 -12.192 -2.698 1.00 4.37 H new ATOM 0 HZ3 LYS A 36 -9.822 -13.654 -3.495 1.00 4.37 H new ATOM 488 N ASN A 37 -3.847 -8.212 -3.739 1.00 0.67 N ATOM 489 CA ASN A 37 -3.191 -7.106 -3.053 1.00 0.54 C ATOM 490 C ASN A 37 -3.229 -7.360 -1.541 1.00 0.51 C ATOM 491 O ASN A 37 -4.308 -7.555 -0.986 1.00 0.81 O ATOM 492 CB ASN A 37 -3.932 -5.804 -3.397 1.00 0.58 C ATOM 493 CG ASN A 37 -3.745 -5.405 -4.855 1.00 0.94 C ATOM 494 OD1 ASN A 37 -4.286 -6.055 -5.744 1.00 2.05 O ATOM 495 ND2 ASN A 37 -2.975 -4.352 -5.122 1.00 0.91 N ATOM 0 H ASN A 37 -4.647 -7.918 -4.299 1.00 0.67 H new ATOM 0 HA ASN A 37 -2.151 -7.022 -3.370 1.00 0.54 H new ATOM 0 HB2 ASN A 37 -4.995 -5.927 -3.189 1.00 0.58 H new ATOM 0 HB3 ASN A 37 -3.572 -5.002 -2.753 1.00 0.58 H new ATOM 0 HD21 ASN A 37 -2.821 -4.065 -6.089 1.00 0.91 H new ATOM 0 HD22 ASN A 37 -2.539 -3.832 -4.360 1.00 0.91 H new ATOM 502 N GLN A 38 -2.066 -7.375 -0.879 1.00 0.28 N ATOM 503 CA GLN A 38 -1.948 -7.663 0.552 1.00 0.26 C ATOM 504 C GLN A 38 -1.185 -6.551 1.268 1.00 0.23 C ATOM 505 O GLN A 38 0.005 -6.372 1.024 1.00 0.34 O ATOM 506 CB GLN A 38 -1.262 -9.016 0.782 1.00 0.36 C ATOM 507 CG GLN A 38 -0.251 -9.407 -0.294 1.00 1.21 C ATOM 508 CD GLN A 38 0.734 -10.465 0.195 1.00 1.75 C ATOM 509 OE1 GLN A 38 1.607 -10.177 1.009 1.00 2.43 O ATOM 510 NE2 GLN A 38 0.618 -11.696 -0.295 1.00 2.60 N ATOM 0 H GLN A 38 -1.171 -7.185 -1.329 1.00 0.28 H new ATOM 0 HA GLN A 38 -2.954 -7.713 0.968 1.00 0.26 H new ATOM 0 HB2 GLN A 38 -0.755 -8.992 1.747 1.00 0.36 H new ATOM 0 HB3 GLN A 38 -2.026 -9.791 0.842 1.00 0.36 H new ATOM 0 HG2 GLN A 38 -0.782 -9.784 -1.168 1.00 1.21 H new ATOM 0 HG3 GLN A 38 0.299 -8.521 -0.612 1.00 1.21 H new ATOM 0 HE21 GLN A 38 -0.116 -11.909 -0.970 1.00 2.60 H new ATOM 0 HE22 GLN A 38 1.263 -12.427 0.004 1.00 2.60 H new ATOM 519 N CYS A 39 -1.860 -5.808 2.151 1.00 0.22 N ATOM 520 CA CYS A 39 -1.251 -4.731 2.923 1.00 0.20 C ATOM 521 C CYS A 39 -0.752 -5.296 4.244 1.00 0.22 C ATOM 522 O CYS A 39 -1.558 -5.826 5.006 1.00 0.47 O ATOM 523 CB CYS A 39 -2.276 -3.634 3.212 1.00 0.25 C ATOM 524 SG CYS A 39 -1.682 -2.340 4.321 1.00 0.25 S ATOM 0 H CYS A 39 -2.852 -5.942 2.348 1.00 0.22 H new ATOM 0 HA CYS A 39 -0.427 -4.305 2.350 1.00 0.20 H new ATOM 0 HB2 CYS A 39 -2.579 -3.178 2.269 1.00 0.25 H new ATOM 0 HB3 CYS A 39 -3.166 -4.089 3.647 1.00 0.25 H new ATOM 529 N VAL A 40 0.553 -5.207 4.518 1.00 0.35 N ATOM 530 CA VAL A 40 1.126 -5.709 5.763 1.00 0.43 C ATOM 531 C VAL A 40 1.967 -4.623 6.420 1.00 0.38 C ATOM 532 O VAL A 40 2.491 -3.754 5.726 1.00 0.61 O ATOM 533 CB VAL A 40 1.916 -7.006 5.521 1.00 0.58 C ATOM 534 CG1 VAL A 40 1.132 -7.984 4.644 1.00 0.74 C ATOM 535 CG2 VAL A 40 3.281 -6.776 4.874 1.00 0.64 C ATOM 0 H VAL A 40 1.235 -4.788 3.886 1.00 0.35 H new ATOM 0 HA VAL A 40 0.322 -5.964 6.454 1.00 0.43 H new ATOM 0 HB VAL A 40 2.073 -7.426 6.515 1.00 0.58 H new ATOM 0 HG11 VAL A 40 1.720 -8.889 4.493 1.00 0.74 H new ATOM 0 HG12 VAL A 40 0.192 -8.239 5.134 1.00 0.74 H new ATOM 0 HG13 VAL A 40 0.924 -7.521 3.679 1.00 0.74 H new ATOM 0 HG21 VAL A 40 3.783 -7.733 4.733 1.00 0.64 H new ATOM 0 HG22 VAL A 40 3.148 -6.290 3.908 1.00 0.64 H new ATOM 0 HG23 VAL A 40 3.887 -6.141 5.520 1.00 0.64 H new ATOM 545 N THR A 41 2.089 -4.668 7.749 1.00 0.57 N ATOM 546 CA THR A 41 2.902 -3.719 8.500 1.00 0.50 C ATOM 547 C THR A 41 4.385 -3.860 8.136 1.00 0.46 C ATOM 548 O THR A 41 4.808 -4.901 7.636 1.00 0.73 O ATOM 549 CB THR A 41 2.633 -3.861 10.009 1.00 0.75 C ATOM 550 OG1 THR A 41 3.397 -2.948 10.768 1.00 2.11 O ATOM 551 CG2 THR A 41 2.857 -5.281 10.533 1.00 1.56 C ATOM 0 H THR A 41 1.625 -5.365 8.331 1.00 0.57 H new ATOM 0 HA THR A 41 2.617 -2.704 8.223 1.00 0.50 H new ATOM 0 HB THR A 41 1.575 -3.629 10.132 1.00 0.75 H new ATOM 0 HG1 THR A 41 3.198 -3.067 11.720 1.00 2.11 H new ATOM 0 HG21 THR A 41 2.650 -5.311 11.603 1.00 1.56 H new ATOM 0 HG22 THR A 41 2.190 -5.970 10.015 1.00 1.56 H new ATOM 0 HG23 THR A 41 3.891 -5.575 10.355 1.00 1.56 H new ATOM 559 N GLY A 42 5.173 -2.816 8.404 1.00 0.50 N ATOM 560 CA GLY A 42 6.616 -2.771 8.215 1.00 0.74 C ATOM 561 C GLY A 42 7.037 -1.330 7.912 1.00 1.05 C ATOM 562 O GLY A 42 7.050 -0.504 8.819 1.00 2.69 O ATOM 0 H GLY A 42 4.801 -1.942 8.775 1.00 0.50 H new ATOM 0 HA2 GLY A 42 7.124 -3.131 9.110 1.00 0.74 H new ATOM 0 HA3 GLY A 42 6.909 -3.428 7.396 1.00 0.74 H new ATOM 566 N GLU A 43 7.337 -1.041 6.636 1.00 1.19 N ATOM 567 CA GLU A 43 7.531 0.300 6.089 1.00 1.06 C ATOM 568 C GLU A 43 7.591 0.161 4.564 1.00 0.92 C ATOM 569 O GLU A 43 7.862 -0.939 4.067 1.00 1.41 O ATOM 570 CB GLU A 43 8.833 0.897 6.634 1.00 1.51 C ATOM 571 CG GLU A 43 8.549 2.156 7.427 1.00 1.45 C ATOM 572 CD GLU A 43 8.184 3.333 6.541 1.00 2.35 C ATOM 573 OE1 GLU A 43 7.198 3.189 5.758 1.00 3.89 O ATOM 574 OE2 GLU A 43 8.906 4.350 6.597 1.00 2.76 O ATOM 0 H GLU A 43 7.455 -1.770 5.932 1.00 1.19 H new ATOM 0 HA GLU A 43 6.717 0.966 6.374 1.00 1.06 H new ATOM 0 HB2 GLU A 43 9.337 0.167 7.268 1.00 1.51 H new ATOM 0 HB3 GLU A 43 9.509 1.124 5.809 1.00 1.51 H new ATOM 0 HG2 GLU A 43 7.734 1.965 8.125 1.00 1.45 H new ATOM 0 HG3 GLU A 43 9.426 2.412 8.022 1.00 1.45 H new ATOM 581 N GLY A 44 7.366 1.237 3.807 1.00 0.83 N ATOM 582 CA GLY A 44 7.320 1.161 2.343 1.00 0.72 C ATOM 583 C GLY A 44 7.428 2.548 1.734 1.00 0.67 C ATOM 584 O GLY A 44 7.269 3.552 2.420 1.00 0.67 O ATOM 0 H GLY A 44 7.213 2.173 4.183 1.00 0.83 H new ATOM 0 HA2 GLY A 44 8.134 0.534 1.980 1.00 0.72 H new ATOM 0 HA3 GLY A 44 6.389 0.690 2.027 1.00 0.72 H new ATOM 588 N THR A 45 7.671 2.603 0.429 1.00 0.69 N ATOM 589 CA THR A 45 7.822 3.846 -0.320 1.00 0.68 C ATOM 590 C THR A 45 6.444 4.487 -0.564 1.00 0.49 C ATOM 591 O THR A 45 5.476 3.775 -0.828 1.00 0.42 O ATOM 592 CB THR A 45 8.552 3.514 -1.633 1.00 0.83 C ATOM 593 OG1 THR A 45 9.805 2.948 -1.305 1.00 1.68 O ATOM 594 CG2 THR A 45 8.794 4.724 -2.536 1.00 1.47 C ATOM 0 H THR A 45 7.771 1.769 -0.149 1.00 0.69 H new ATOM 0 HA THR A 45 8.409 4.575 0.238 1.00 0.68 H new ATOM 0 HB THR A 45 7.910 2.831 -2.190 1.00 0.83 H new ATOM 0 HG1 THR A 45 10.289 2.726 -2.128 1.00 1.68 H new ATOM 0 HG21 THR A 45 9.313 4.405 -3.440 1.00 1.47 H new ATOM 0 HG22 THR A 45 7.838 5.174 -2.806 1.00 1.47 H new ATOM 0 HG23 THR A 45 9.403 5.457 -2.007 1.00 1.47 H new ATOM 602 N PRO A 46 6.296 5.816 -0.481 1.00 0.59 N ATOM 603 CA PRO A 46 5.045 6.458 -0.835 1.00 0.61 C ATOM 604 C PRO A 46 4.861 6.530 -2.349 1.00 0.58 C ATOM 605 O PRO A 46 5.747 6.963 -3.080 1.00 0.80 O ATOM 606 CB PRO A 46 5.118 7.850 -0.224 1.00 0.80 C ATOM 607 CG PRO A 46 6.620 8.147 -0.193 1.00 0.87 C ATOM 608 CD PRO A 46 7.265 6.779 0.008 1.00 0.77 C ATOM 0 HA PRO A 46 4.189 5.896 -0.460 1.00 0.61 H new ATOM 0 HB2 PRO A 46 4.576 8.581 -0.824 1.00 0.80 H new ATOM 0 HB3 PRO A 46 4.683 7.873 0.775 1.00 0.80 H new ATOM 0 HG2 PRO A 46 6.954 8.613 -1.120 1.00 0.87 H new ATOM 0 HG3 PRO A 46 6.875 8.831 0.617 1.00 0.87 H new ATOM 0 HD2 PRO A 46 8.204 6.704 -0.541 1.00 0.77 H new ATOM 0 HD3 PRO A 46 7.495 6.605 1.059 1.00 0.77 H new ATOM 616 N LYS A 47 3.679 6.126 -2.804 1.00 0.50 N ATOM 617 CA LYS A 47 3.288 6.163 -4.204 1.00 0.47 C ATOM 618 C LYS A 47 3.354 7.603 -4.780 1.00 0.56 C ATOM 619 O LYS A 47 2.638 8.475 -4.283 1.00 0.71 O ATOM 620 CB LYS A 47 1.889 5.540 -4.342 1.00 0.62 C ATOM 621 CG LYS A 47 1.623 5.135 -5.794 1.00 0.85 C ATOM 622 CD LYS A 47 0.171 4.694 -6.003 1.00 1.01 C ATOM 623 CE LYS A 47 -0.048 4.378 -7.487 1.00 1.46 C ATOM 624 NZ LYS A 47 -1.443 4.575 -7.931 1.00 2.65 N ATOM 0 H LYS A 47 2.951 5.756 -2.193 1.00 0.50 H new ATOM 0 HA LYS A 47 3.993 5.578 -4.795 1.00 0.47 H new ATOM 0 HB2 LYS A 47 1.808 4.667 -3.694 1.00 0.62 H new ATOM 0 HB3 LYS A 47 1.133 6.253 -4.013 1.00 0.62 H new ATOM 0 HG2 LYS A 47 1.847 5.974 -6.453 1.00 0.85 H new ATOM 0 HG3 LYS A 47 2.294 4.323 -6.074 1.00 0.85 H new ATOM 0 HD2 LYS A 47 -0.046 3.816 -5.395 1.00 1.01 H new ATOM 0 HD3 LYS A 47 -0.511 5.481 -5.681 1.00 1.01 H new ATOM 0 HE2 LYS A 47 0.608 5.010 -8.086 1.00 1.46 H new ATOM 0 HE3 LYS A 47 0.243 3.345 -7.677 1.00 1.46 H new ATOM 0 HZ1 LYS A 47 -1.460 4.747 -8.957 1.00 2.65 H new ATOM 0 HZ2 LYS A 47 -2.000 3.724 -7.713 1.00 2.65 H new ATOM 0 HZ3 LYS A 47 -1.853 5.393 -7.436 1.00 2.65 H new ATOM 638 N PRO A 48 4.189 7.876 -5.804 1.00 0.72 N ATOM 639 CA PRO A 48 4.361 9.206 -6.398 1.00 0.90 C ATOM 640 C PRO A 48 3.201 9.574 -7.343 1.00 1.02 C ATOM 641 O PRO A 48 2.460 8.687 -7.771 1.00 1.18 O ATOM 642 CB PRO A 48 5.711 9.146 -7.117 1.00 1.15 C ATOM 643 CG PRO A 48 5.919 7.666 -7.443 1.00 1.19 C ATOM 644 CD PRO A 48 5.122 6.919 -6.377 1.00 0.88 C ATOM 0 HA PRO A 48 4.348 9.993 -5.644 1.00 0.90 H new ATOM 0 HB2 PRO A 48 5.703 9.753 -8.023 1.00 1.15 H new ATOM 0 HB3 PRO A 48 6.513 9.528 -6.485 1.00 1.15 H new ATOM 0 HG2 PRO A 48 5.562 7.427 -8.445 1.00 1.19 H new ATOM 0 HG3 PRO A 48 6.975 7.398 -7.409 1.00 1.19 H new ATOM 0 HD2 PRO A 48 4.590 6.074 -6.813 1.00 0.88 H new ATOM 0 HD3 PRO A 48 5.784 6.517 -5.610 1.00 0.88 H new ATOM 652 N GLN A 49 2.987 10.865 -7.659 1.00 1.20 N ATOM 653 CA GLN A 49 1.753 11.281 -8.307 1.00 1.49 C ATOM 654 C GLN A 49 1.793 11.059 -9.825 1.00 1.82 C ATOM 655 O GLN A 49 2.415 11.833 -10.547 1.00 2.55 O ATOM 656 CB GLN A 49 1.488 12.738 -7.926 1.00 1.91 C ATOM 657 CG GLN A 49 1.507 13.008 -6.408 1.00 3.16 C ATOM 658 CD GLN A 49 0.833 11.907 -5.589 1.00 4.33 C ATOM 659 OE1 GLN A 49 -0.325 11.576 -5.823 1.00 5.08 O ATOM 660 NE2 GLN A 49 1.563 11.312 -4.649 1.00 5.44 N ATOM 0 H GLN A 49 3.648 11.619 -7.475 1.00 1.20 H new ATOM 0 HA GLN A 49 0.925 10.664 -7.959 1.00 1.49 H new ATOM 0 HB2 GLN A 49 2.236 13.369 -8.405 1.00 1.91 H new ATOM 0 HB3 GLN A 49 0.518 13.035 -8.324 1.00 1.91 H new ATOM 0 HG2 GLN A 49 2.540 13.116 -6.078 1.00 3.16 H new ATOM 0 HG3 GLN A 49 1.008 13.956 -6.209 1.00 3.16 H new ATOM 0 HE21 GLN A 49 2.523 11.613 -4.482 1.00 5.44 H new ATOM 0 HE22 GLN A 49 1.163 10.554 -4.096 1.00 5.44 H new ATOM 669 N SER A 50 1.122 9.995 -10.289 1.00 2.03 N ATOM 670 CA SER A 50 1.505 9.259 -11.505 1.00 2.62 C ATOM 671 C SER A 50 2.915 8.626 -11.418 1.00 3.76 C ATOM 672 O SER A 50 3.817 9.190 -10.802 1.00 4.48 O ATOM 673 CB SER A 50 1.351 10.131 -12.754 1.00 2.80 C ATOM 674 OG SER A 50 0.075 10.740 -12.730 1.00 3.60 O ATOM 0 H SER A 50 0.293 9.618 -9.829 1.00 2.03 H new ATOM 0 HA SER A 50 0.810 8.424 -11.589 1.00 2.62 H new ATOM 0 HB2 SER A 50 2.132 10.891 -12.782 1.00 2.80 H new ATOM 0 HB3 SER A 50 1.463 9.525 -13.653 1.00 2.80 H new ATOM 0 HG SER A 50 -0.034 11.303 -13.525 1.00 3.60 H new ATOM 680 N HIS A 51 3.091 7.438 -12.020 1.00 5.03 N ATOM 681 CA HIS A 51 4.390 6.824 -12.294 1.00 6.80 C ATOM 682 C HIS A 51 4.759 7.199 -13.729 1.00 7.03 C ATOM 683 O HIS A 51 5.607 8.074 -13.902 1.00 7.36 O ATOM 684 CB HIS A 51 4.301 5.293 -12.137 1.00 8.35 C ATOM 685 CG HIS A 51 5.488 4.522 -12.678 1.00 9.60 C ATOM 686 ND1 HIS A 51 5.419 3.422 -13.506 1.00 10.66 N ATOM 687 CD2 HIS A 51 6.817 4.779 -12.455 1.00 10.36 C ATOM 688 CE1 HIS A 51 6.677 3.023 -13.764 1.00 11.90 C ATOM 689 NE2 HIS A 51 7.564 3.814 -13.141 1.00 11.80 N ATOM 0 H HIS A 51 2.308 6.866 -12.336 1.00 5.03 H new ATOM 0 HA HIS A 51 5.148 7.177 -11.595 1.00 6.80 H new ATOM 0 HB2 HIS A 51 4.186 5.058 -11.079 1.00 8.35 H new ATOM 0 HB3 HIS A 51 3.400 4.943 -12.641 1.00 8.35 H new ATOM 0 HD2 HIS A 51 7.217 5.584 -11.856 1.00 10.36 H new ATOM 0 HE1 HIS A 51 6.938 2.181 -14.388 1.00 11.90 H new ATOM 0 HE2 HIS A 51 8.580 3.729 -13.163 1.00 11.80 H new TER 697 HIS A 51