USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 53 LYS NZ :NH3+ 163:sc= 0.0277 (180deg=-0.394) USER MOD Set 1.2: A 64 THR OG1 : rot -110:sc= 0.389 USER MOD Set 2.1: A 48 ASN : amide:sc= -1.21 X(o=-3.2,f=-3) USER MOD Set 2.2: A 52 ASN : amide:sc= -1.98 K(o=-3.2,f=-3.7) USER MOD Single : A 42 ASN : amide:sc= -0.755 K(o=-0.76,f=-2) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 0.661 -0.405 0.420 1.00 20.42 N ATOM 2 CA ILE A 38 1.439 -0.283 -0.806 1.00 5.20 C ATOM 3 C ILE A 38 2.212 -1.565 -1.097 1.00 42.20 C ATOM 4 O ILE A 38 1.892 -2.295 -2.034 1.00 65.05 O ATOM 5 CB ILE A 38 2.430 0.894 -0.729 1.00 10.03 C ATOM 6 CG1 ILE A 38 1.687 2.194 -0.415 1.00 3.42 C ATOM 7 CG2 ILE A 38 3.204 1.021 -2.032 1.00 41.22 C ATOM 8 CD1 ILE A 38 2.606 3.366 -0.150 1.00 42.41 C ATOM 0 HA ILE A 38 0.729 -0.098 -1.613 1.00 5.20 H new ATOM 0 HB ILE A 38 3.140 0.700 0.075 1.00 10.03 H new ATOM 0 HG12 ILE A 38 1.031 2.439 -1.250 1.00 3.42 H new ATOM 0 HG13 ILE A 38 1.050 2.038 0.456 1.00 3.42 H new ATOM 0 HG21 ILE A 38 3.900 1.857 -1.962 1.00 41.22 H new ATOM 0 HG22 ILE A 38 3.759 0.101 -2.217 1.00 41.22 H new ATOM 0 HG23 ILE A 38 2.508 1.196 -2.853 1.00 41.22 H new ATOM 0 HD11 ILE A 38 2.011 4.254 0.065 1.00 42.41 H new ATOM 0 HD12 ILE A 38 3.245 3.141 0.704 1.00 42.41 H new ATOM 0 HD13 ILE A 38 3.225 3.549 -1.028 1.00 42.41 H new ATOM 20 N ALA A 39 3.230 -1.833 -0.286 1.00 1.24 N ATOM 21 CA ALA A 39 4.046 -3.029 -0.453 1.00 43.33 C ATOM 22 C ALA A 39 3.225 -4.292 -0.217 1.00 51.44 C ATOM 23 O ALA A 39 3.549 -5.360 -0.736 1.00 63.14 O ATOM 24 CB ALA A 39 5.240 -2.989 0.489 1.00 20.43 C ATOM 0 H ALA A 39 3.509 -1.238 0.494 1.00 1.24 H new ATOM 0 HA ALA A 39 4.409 -3.050 -1.481 1.00 43.33 H new ATOM 0 HB1 ALA A 39 5.841 -3.888 0.353 1.00 20.43 H new ATOM 0 HB2 ALA A 39 5.847 -2.111 0.270 1.00 20.43 H new ATOM 0 HB3 ALA A 39 4.889 -2.939 1.520 1.00 20.43 H new ATOM 30 N ILE A 40 2.161 -4.162 0.568 1.00 3.24 N ATOM 31 CA ILE A 40 1.294 -5.293 0.872 1.00 31.11 C ATOM 32 C ILE A 40 0.467 -5.694 -0.345 1.00 22.21 C ATOM 33 O ILE A 40 0.594 -6.808 -0.856 1.00 1.22 O ATOM 34 CB ILE A 40 0.344 -4.976 2.042 1.00 11.11 C ATOM 35 CG1 ILE A 40 1.134 -4.831 3.344 1.00 1.33 C ATOM 36 CG2 ILE A 40 -0.713 -6.062 2.176 1.00 62.23 C ATOM 37 CD1 ILE A 40 1.818 -3.490 3.489 1.00 4.55 C ATOM 0 H ILE A 40 1.879 -3.285 1.005 1.00 3.24 H new ATOM 0 HA ILE A 40 1.943 -6.121 1.156 1.00 31.11 H new ATOM 0 HB ILE A 40 -0.158 -4.031 1.836 1.00 11.11 H new ATOM 0 HG12 ILE A 40 0.459 -4.979 4.187 1.00 1.33 H new ATOM 0 HG13 ILE A 40 1.884 -5.620 3.394 1.00 1.33 H new ATOM 0 HG21 ILE A 40 -1.377 -5.823 3.007 1.00 62.23 H new ATOM 0 HG22 ILE A 40 -1.292 -6.121 1.255 1.00 62.23 H new ATOM 0 HG23 ILE A 40 -0.228 -7.020 2.362 1.00 62.23 H new ATOM 0 HD11 ILE A 40 2.359 -3.458 4.435 1.00 4.55 H new ATOM 0 HD12 ILE A 40 2.518 -3.348 2.666 1.00 4.55 H new ATOM 0 HD13 ILE A 40 1.071 -2.697 3.471 1.00 4.55 H new ATOM 49 N LEU A 41 -0.378 -4.780 -0.806 1.00 55.51 N ATOM 50 CA LEU A 41 -1.226 -5.036 -1.966 1.00 22.45 C ATOM 51 C LEU A 41 -0.385 -5.401 -3.185 1.00 24.25 C ATOM 52 O LEU A 41 -0.811 -6.183 -4.033 1.00 64.13 O ATOM 53 CB LEU A 41 -2.087 -3.810 -2.274 1.00 61.43 C ATOM 54 CG LEU A 41 -2.901 -3.251 -1.107 1.00 40.21 C ATOM 55 CD1 LEU A 41 -3.480 -1.891 -1.464 1.00 13.31 C ATOM 56 CD2 LEU A 41 -4.009 -4.219 -0.717 1.00 4.41 C ATOM 0 H LEU A 41 -0.495 -3.854 -0.395 1.00 55.51 H new ATOM 0 HA LEU A 41 -1.876 -5.879 -1.731 1.00 22.45 H new ATOM 0 HB2 LEU A 41 -1.437 -3.019 -2.649 1.00 61.43 H new ATOM 0 HB3 LEU A 41 -2.774 -4.067 -3.080 1.00 61.43 H new ATOM 0 HG LEU A 41 -2.237 -3.127 -0.252 1.00 40.21 H new ATOM 0 HD11 LEU A 41 -4.056 -1.508 -0.622 1.00 13.31 H new ATOM 0 HD12 LEU A 41 -2.669 -1.199 -1.693 1.00 13.31 H new ATOM 0 HD13 LEU A 41 -4.130 -1.989 -2.334 1.00 13.31 H new ATOM 0 HD21 LEU A 41 -4.578 -3.805 0.115 1.00 4.41 H new ATOM 0 HD22 LEU A 41 -4.672 -4.375 -1.568 1.00 4.41 H new ATOM 0 HD23 LEU A 41 -3.571 -5.172 -0.419 1.00 4.41 H new ATOM 68 N ASN A 42 0.813 -4.831 -3.263 1.00 2.52 N ATOM 69 CA ASN A 42 1.715 -5.097 -4.377 1.00 64.02 C ATOM 70 C ASN A 42 2.074 -6.579 -4.445 1.00 15.51 C ATOM 71 O ASN A 42 1.807 -7.248 -5.443 1.00 61.30 O ATOM 72 CB ASN A 42 2.988 -4.259 -4.242 1.00 3.23 C ATOM 73 CG ASN A 42 2.782 -2.820 -4.675 1.00 31.14 C ATOM 74 OD1 ASN A 42 1.649 -2.355 -4.803 1.00 62.31 O ATOM 75 ND2 ASN A 42 3.879 -2.108 -4.902 1.00 3.30 N ATOM 0 H ASN A 42 1.181 -4.182 -2.568 1.00 2.52 H new ATOM 0 HA ASN A 42 1.203 -4.822 -5.299 1.00 64.02 H new ATOM 0 HB2 ASN A 42 3.325 -4.279 -3.205 1.00 3.23 H new ATOM 0 HB3 ASN A 42 3.780 -4.707 -4.843 1.00 3.23 H new ATOM 0 HD21 ASN A 42 3.803 -1.134 -5.195 1.00 3.30 H new ATOM 0 HD22 ASN A 42 4.798 -2.535 -4.783 1.00 3.30 H new ATOM 82 N LYS A 43 2.679 -7.085 -3.376 1.00 12.42 N ATOM 83 CA LYS A 43 3.073 -8.487 -3.311 1.00 75.12 C ATOM 84 C LYS A 43 1.848 -9.396 -3.308 1.00 32.43 C ATOM 85 O LYS A 43 1.898 -10.524 -3.800 1.00 21.41 O ATOM 86 CB LYS A 43 3.915 -8.744 -2.060 1.00 24.30 C ATOM 87 CG LYS A 43 3.131 -8.630 -0.764 1.00 43.42 C ATOM 88 CD LYS A 43 3.993 -8.967 0.441 1.00 43.41 C ATOM 89 CE LYS A 43 5.028 -7.884 0.706 1.00 23.00 C ATOM 90 NZ LYS A 43 5.868 -8.199 1.895 1.00 12.40 N ATOM 0 H LYS A 43 2.907 -6.544 -2.542 1.00 12.42 H new ATOM 0 HA LYS A 43 3.669 -8.713 -4.195 1.00 75.12 H new ATOM 0 HB2 LYS A 43 4.351 -9.741 -2.124 1.00 24.30 H new ATOM 0 HB3 LYS A 43 4.743 -8.035 -2.038 1.00 24.30 H new ATOM 0 HG2 LYS A 43 2.741 -7.617 -0.662 1.00 43.42 H new ATOM 0 HG3 LYS A 43 2.272 -9.300 -0.797 1.00 43.42 H new ATOM 0 HD2 LYS A 43 3.360 -9.090 1.320 1.00 43.41 H new ATOM 0 HD3 LYS A 43 4.496 -9.920 0.275 1.00 43.41 H new ATOM 0 HE2 LYS A 43 5.667 -7.770 -0.170 1.00 23.00 H new ATOM 0 HE3 LYS A 43 4.524 -6.930 0.860 1.00 23.00 H new ATOM 0 HZ1 LYS A 43 6.561 -7.437 2.042 1.00 12.40 H new ATOM 0 HZ2 LYS A 43 5.262 -8.283 2.736 1.00 12.40 H new ATOM 0 HZ3 LYS A 43 6.369 -9.097 1.738 1.00 12.40 H new ATOM 104 N LEU A 44 0.749 -8.899 -2.752 1.00 12.33 N ATOM 105 CA LEU A 44 -0.490 -9.666 -2.686 1.00 31.11 C ATOM 106 C LEU A 44 -0.874 -10.200 -4.062 1.00 41.43 C ATOM 107 O LEU A 44 -0.981 -11.410 -4.262 1.00 62.31 O ATOM 108 CB LEU A 44 -1.621 -8.800 -2.129 1.00 2.53 C ATOM 109 CG LEU A 44 -2.207 -9.242 -0.787 1.00 43.43 C ATOM 110 CD1 LEU A 44 -1.102 -9.433 0.240 1.00 32.43 C ATOM 111 CD2 LEU A 44 -3.229 -8.229 -0.292 1.00 5.42 C ATOM 0 H LEU A 44 0.690 -7.968 -2.340 1.00 12.33 H new ATOM 0 HA LEU A 44 -0.328 -10.513 -2.020 1.00 31.11 H new ATOM 0 HB2 LEU A 44 -1.252 -7.780 -2.023 1.00 2.53 H new ATOM 0 HB3 LEU A 44 -2.426 -8.773 -2.863 1.00 2.53 H new ATOM 0 HG LEU A 44 -2.712 -10.197 -0.929 1.00 43.43 H new ATOM 0 HD11 LEU A 44 -1.537 -9.747 1.189 1.00 32.43 H new ATOM 0 HD12 LEU A 44 -0.407 -10.196 -0.111 1.00 32.43 H new ATOM 0 HD13 LEU A 44 -0.568 -8.493 0.380 1.00 32.43 H new ATOM 0 HD21 LEU A 44 -3.636 -8.560 0.664 1.00 5.42 H new ATOM 0 HD22 LEU A 44 -2.748 -7.259 -0.166 1.00 5.42 H new ATOM 0 HD23 LEU A 44 -4.036 -8.142 -1.019 1.00 5.42 H new ATOM 123 N CYS A 45 -1.078 -9.289 -5.008 1.00 21.40 N ATOM 124 CA CYS A 45 -1.448 -9.668 -6.367 1.00 34.41 C ATOM 125 C CYS A 45 -0.325 -10.452 -7.038 1.00 51.12 C ATOM 126 O CYS A 45 -0.563 -11.489 -7.656 1.00 23.21 O ATOM 127 CB CYS A 45 -1.783 -8.425 -7.192 1.00 73.10 C ATOM 128 SG CYS A 45 -3.142 -7.438 -6.522 1.00 22.14 S ATOM 0 H CYS A 45 -0.993 -8.284 -4.859 1.00 21.40 H new ATOM 0 HA CYS A 45 -2.329 -10.307 -6.312 1.00 34.41 H new ATOM 0 HB2 CYS A 45 -0.894 -7.799 -7.263 1.00 73.10 H new ATOM 0 HB3 CYS A 45 -2.037 -8.733 -8.206 1.00 73.10 H new ATOM 0 HG CYS A 45 -3.349 -6.408 -7.288 1.00 22.14 H new ATOM 134 N GLU A 46 0.898 -9.947 -6.914 1.00 3.34 N ATOM 135 CA GLU A 46 2.058 -10.599 -7.511 1.00 53.30 C ATOM 136 C GLU A 46 2.103 -12.078 -7.138 1.00 15.32 C ATOM 137 O GLU A 46 2.605 -12.906 -7.898 1.00 5.24 O ATOM 138 CB GLU A 46 3.347 -9.909 -7.061 1.00 0.41 C ATOM 139 CG GLU A 46 4.585 -10.389 -7.800 1.00 55.32 C ATOM 140 CD GLU A 46 5.842 -9.660 -7.367 1.00 61.25 C ATOM 141 OE1 GLU A 46 6.200 -8.656 -8.017 1.00 52.31 O ATOM 142 OE2 GLU A 46 6.468 -10.095 -6.378 1.00 62.33 O ATOM 0 H GLU A 46 1.111 -9.089 -6.406 1.00 3.34 H new ATOM 0 HA GLU A 46 1.970 -10.518 -8.594 1.00 53.30 H new ATOM 0 HB2 GLU A 46 3.243 -8.834 -7.205 1.00 0.41 H new ATOM 0 HB3 GLU A 46 3.484 -10.076 -5.993 1.00 0.41 H new ATOM 0 HG2 GLU A 46 4.713 -11.458 -7.631 1.00 55.32 H new ATOM 0 HG3 GLU A 46 4.440 -10.251 -8.872 1.00 55.32 H new ATOM 149 N TYR A 47 1.574 -12.401 -5.963 1.00 71.41 N ATOM 150 CA TYR A 47 1.556 -13.779 -5.487 1.00 33.33 C ATOM 151 C TYR A 47 0.244 -14.466 -5.855 1.00 10.11 C ATOM 152 O TYR A 47 0.191 -15.685 -6.011 1.00 0.05 O ATOM 153 CB TYR A 47 1.757 -13.820 -3.971 1.00 45.20 C ATOM 154 CG TYR A 47 3.181 -13.546 -3.542 1.00 64.52 C ATOM 155 CD1 TYR A 47 3.459 -12.648 -2.520 1.00 1.44 C ATOM 156 CD2 TYR A 47 4.249 -14.186 -4.160 1.00 11.01 C ATOM 157 CE1 TYR A 47 4.759 -12.394 -2.125 1.00 35.13 C ATOM 158 CE2 TYR A 47 5.551 -13.940 -3.771 1.00 3.23 C ATOM 159 CZ TYR A 47 5.801 -13.043 -2.753 1.00 0.11 C ATOM 160 OH TYR A 47 7.097 -12.794 -2.363 1.00 40.13 O ATOM 0 H TYR A 47 1.152 -11.728 -5.323 1.00 71.41 H new ATOM 0 HA TYR A 47 2.374 -14.314 -5.970 1.00 33.33 H new ATOM 0 HB2 TYR A 47 1.099 -13.087 -3.506 1.00 45.20 H new ATOM 0 HB3 TYR A 47 1.456 -14.800 -3.599 1.00 45.20 H new ATOM 0 HD1 TYR A 47 2.645 -12.139 -2.025 1.00 1.44 H new ATOM 0 HD2 TYR A 47 4.057 -14.888 -4.958 1.00 11.01 H new ATOM 0 HE1 TYR A 47 4.957 -11.691 -1.329 1.00 35.13 H new ATOM 0 HE2 TYR A 47 6.369 -14.447 -4.261 1.00 3.23 H new ATOM 0 HH TYR A 47 7.711 -13.333 -2.905 1.00 40.13 H new ATOM 170 N ASN A 48 -0.813 -13.672 -5.993 1.00 71.22 N ATOM 171 CA ASN A 48 -2.126 -14.202 -6.343 1.00 50.04 C ATOM 172 C ASN A 48 -2.280 -14.317 -7.857 1.00 32.01 C ATOM 173 O ASN A 48 -3.352 -14.658 -8.359 1.00 5.15 O ATOM 174 CB ASN A 48 -3.229 -13.307 -5.774 1.00 24.13 C ATOM 175 CG ASN A 48 -3.273 -13.339 -4.258 1.00 54.42 C ATOM 176 OD1 ASN A 48 -3.336 -12.296 -3.606 1.00 73.22 O ATOM 177 ND2 ASN A 48 -3.241 -14.539 -3.690 1.00 42.52 N ATOM 0 H ASN A 48 -0.786 -12.660 -5.868 1.00 71.22 H new ATOM 0 HA ASN A 48 -2.216 -15.198 -5.909 1.00 50.04 H new ATOM 0 HB2 ASN A 48 -3.071 -12.282 -6.109 1.00 24.13 H new ATOM 0 HB3 ASN A 48 -4.193 -13.626 -6.170 1.00 24.13 H new ATOM 0 HD21 ASN A 48 -3.269 -14.623 -2.674 1.00 42.52 H new ATOM 0 HD22 ASN A 48 -3.189 -15.376 -4.270 1.00 42.52 H new ATOM 184 N VAL A 49 -1.202 -14.031 -8.580 1.00 1.34 N ATOM 185 CA VAL A 49 -1.216 -14.103 -10.036 1.00 31.53 C ATOM 186 C VAL A 49 -0.300 -15.213 -10.539 1.00 41.14 C ATOM 187 O VAL A 49 -0.508 -15.761 -11.622 1.00 61.10 O ATOM 188 CB VAL A 49 -0.783 -12.768 -10.669 1.00 2.23 C ATOM 189 CG1 VAL A 49 -0.689 -12.899 -12.181 1.00 61.12 C ATOM 190 CG2 VAL A 49 -1.747 -11.657 -10.281 1.00 30.15 C ATOM 0 H VAL A 49 -0.307 -13.747 -8.181 1.00 1.34 H new ATOM 0 HA VAL A 49 -2.242 -14.320 -10.333 1.00 31.53 H new ATOM 0 HB VAL A 49 0.205 -12.510 -10.289 1.00 2.23 H new ATOM 0 HG11 VAL A 49 -0.382 -11.945 -12.610 1.00 61.12 H new ATOM 0 HG12 VAL A 49 0.044 -13.664 -12.435 1.00 61.12 H new ATOM 0 HG13 VAL A 49 -1.662 -13.181 -12.583 1.00 61.12 H new ATOM 0 HG21 VAL A 49 -1.426 -10.721 -10.737 1.00 30.15 H new ATOM 0 HG22 VAL A 49 -2.749 -11.906 -10.631 1.00 30.15 H new ATOM 0 HG23 VAL A 49 -1.758 -11.547 -9.197 1.00 30.15 H new ATOM 200 N PHE A 50 0.715 -15.540 -9.747 1.00 3.04 N ATOM 201 CA PHE A 50 1.665 -16.585 -10.112 1.00 51.41 C ATOM 202 C PHE A 50 1.796 -17.615 -8.995 1.00 22.34 C ATOM 203 O PHE A 50 1.958 -18.809 -9.251 1.00 53.14 O ATOM 204 CB PHE A 50 3.033 -15.974 -10.421 1.00 43.13 C ATOM 205 CG PHE A 50 2.993 -14.924 -11.495 1.00 35.03 C ATOM 206 CD1 PHE A 50 2.720 -13.603 -11.180 1.00 11.45 C ATOM 207 CD2 PHE A 50 3.227 -15.258 -12.819 1.00 23.44 C ATOM 208 CE1 PHE A 50 2.681 -12.635 -12.165 1.00 51.25 C ATOM 209 CE2 PHE A 50 3.190 -14.295 -13.809 1.00 1.21 C ATOM 210 CZ PHE A 50 2.918 -12.981 -13.482 1.00 35.15 C ATOM 0 H PHE A 50 0.901 -15.096 -8.848 1.00 3.04 H new ATOM 0 HA PHE A 50 1.290 -17.088 -11.003 1.00 51.41 H new ATOM 0 HB2 PHE A 50 3.440 -15.535 -9.510 1.00 43.13 H new ATOM 0 HB3 PHE A 50 3.716 -16.767 -10.725 1.00 43.13 H new ATOM 0 HD1 PHE A 50 2.535 -13.327 -10.152 1.00 11.45 H new ATOM 0 HD2 PHE A 50 3.441 -16.284 -13.080 1.00 23.44 H new ATOM 0 HE1 PHE A 50 2.466 -11.609 -11.906 1.00 51.25 H new ATOM 0 HE2 PHE A 50 3.374 -14.569 -14.837 1.00 1.21 H new ATOM 0 HZ PHE A 50 2.891 -12.226 -14.253 1.00 35.15 H new ATOM 220 N HIS A 51 1.726 -17.146 -7.753 1.00 44.51 N ATOM 221 CA HIS A 51 1.837 -18.026 -6.595 1.00 43.32 C ATOM 222 C HIS A 51 0.458 -18.459 -6.108 1.00 10.10 C ATOM 223 O HIS A 51 0.236 -18.622 -4.909 1.00 71.41 O ATOM 224 CB HIS A 51 2.593 -17.325 -5.466 1.00 1.21 C ATOM 225 CG HIS A 51 3.545 -18.221 -4.736 1.00 65.21 C ATOM 226 ND1 HIS A 51 3.165 -19.024 -3.682 1.00 21.52 N ATOM 227 CD2 HIS A 51 4.869 -18.440 -4.915 1.00 43.31 C ATOM 228 CE1 HIS A 51 4.214 -19.697 -3.243 1.00 10.13 C ATOM 229 NE2 HIS A 51 5.261 -19.361 -3.975 1.00 12.54 N ATOM 0 H HIS A 51 1.593 -16.161 -7.523 1.00 44.51 H new ATOM 0 HA HIS A 51 2.392 -18.915 -6.896 1.00 43.32 H new ATOM 0 HB2 HIS A 51 3.146 -16.481 -5.879 1.00 1.21 H new ATOM 0 HB3 HIS A 51 1.873 -16.918 -4.756 1.00 1.21 H new ATOM 0 HD2 HIS A 51 5.500 -17.976 -5.659 1.00 43.31 H new ATOM 0 HE1 HIS A 51 4.215 -20.402 -2.425 1.00 10.13 H new ATOM 0 HE2 HIS A 51 6.207 -19.726 -3.861 1.00 12.54 H new ATOM 237 N ASN A 52 -0.465 -18.642 -7.046 1.00 72.14 N ATOM 238 CA ASN A 52 -1.823 -19.055 -6.712 1.00 55.01 C ATOM 239 C ASN A 52 -2.521 -19.664 -7.925 1.00 10.33 C ATOM 240 O ASN A 52 -2.011 -19.603 -9.044 1.00 30.43 O ATOM 241 CB ASN A 52 -2.628 -17.862 -6.192 1.00 51.14 C ATOM 242 CG ASN A 52 -2.446 -17.647 -4.702 1.00 40.44 C ATOM 243 OD1 ASN A 52 -1.675 -16.786 -4.278 1.00 24.11 O ATOM 244 ND2 ASN A 52 -3.157 -18.430 -3.900 1.00 73.22 N ATOM 0 H ASN A 52 -0.297 -18.511 -8.044 1.00 72.14 H new ATOM 0 HA ASN A 52 -1.764 -19.813 -5.931 1.00 55.01 H new ATOM 0 HB2 ASN A 52 -2.324 -16.962 -6.726 1.00 51.14 H new ATOM 0 HB3 ASN A 52 -3.685 -18.019 -6.407 1.00 51.14 H new ATOM 0 HD21 ASN A 52 -3.076 -18.331 -2.888 1.00 73.22 H new ATOM 0 HD22 ASN A 52 -3.784 -19.131 -4.296 1.00 73.22 H new ATOM 251 N LYS A 53 -3.691 -20.250 -7.695 1.00 12.31 N ATOM 252 CA LYS A 53 -4.461 -20.868 -8.767 1.00 74.33 C ATOM 253 C LYS A 53 -5.945 -20.539 -8.631 1.00 64.54 C ATOM 254 O LYS A 53 -6.328 -19.659 -7.861 1.00 14.22 O ATOM 255 CB LYS A 53 -4.261 -22.385 -8.757 1.00 74.50 C ATOM 256 CG LYS A 53 -4.924 -23.078 -7.579 1.00 22.32 C ATOM 257 CD LYS A 53 -3.973 -24.045 -6.894 1.00 23.41 C ATOM 258 CE LYS A 53 -2.927 -23.309 -6.070 1.00 35.44 C ATOM 259 NZ LYS A 53 -3.224 -23.375 -4.612 1.00 12.52 N ATOM 0 H LYS A 53 -4.127 -20.310 -6.775 1.00 12.31 H new ATOM 0 HA LYS A 53 -4.103 -20.467 -9.715 1.00 74.33 H new ATOM 0 HB2 LYS A 53 -4.658 -22.801 -9.683 1.00 74.50 H new ATOM 0 HB3 LYS A 53 -3.193 -22.602 -8.741 1.00 74.50 H new ATOM 0 HG2 LYS A 53 -5.265 -22.332 -6.861 1.00 22.32 H new ATOM 0 HG3 LYS A 53 -5.807 -23.617 -7.922 1.00 22.32 H new ATOM 0 HD2 LYS A 53 -4.539 -24.718 -6.249 1.00 23.41 H new ATOM 0 HD3 LYS A 53 -3.478 -24.663 -7.643 1.00 23.41 H new ATOM 0 HE2 LYS A 53 -1.944 -23.741 -6.261 1.00 35.44 H new ATOM 0 HE3 LYS A 53 -2.884 -22.266 -6.385 1.00 35.44 H new ATOM 0 HZ1 LYS A 53 -2.371 -23.126 -4.072 1.00 12.52 H new ATOM 0 HZ2 LYS A 53 -3.986 -22.706 -4.382 1.00 12.52 H new ATOM 0 HZ3 LYS A 53 -3.523 -24.339 -4.362 1.00 12.52 H new ATOM 273 N THR A 54 -6.776 -21.254 -9.384 1.00 10.22 N ATOM 274 CA THR A 54 -8.217 -21.038 -9.347 1.00 21.10 C ATOM 275 C THR A 54 -8.572 -19.621 -9.781 1.00 40.32 C ATOM 276 O THR A 54 -9.042 -18.814 -8.978 1.00 62.15 O ATOM 277 CB THR A 54 -8.787 -21.289 -7.938 1.00 63.11 C ATOM 278 OG1 THR A 54 -8.375 -22.576 -7.465 1.00 64.41 O ATOM 279 CG2 THR A 54 -10.306 -21.209 -7.946 1.00 42.25 C ATOM 0 H THR A 54 -6.476 -21.987 -10.026 1.00 10.22 H new ATOM 0 HA THR A 54 -8.661 -21.750 -10.043 1.00 21.10 H new ATOM 0 HB THR A 54 -8.402 -20.517 -7.272 1.00 63.11 H new ATOM 0 HG1 THR A 54 -8.740 -22.727 -6.568 1.00 64.41 H new ATOM 0 HG21 THR A 54 -10.685 -21.390 -6.940 1.00 42.25 H new ATOM 0 HG22 THR A 54 -10.616 -20.218 -8.278 1.00 42.25 H new ATOM 0 HG23 THR A 54 -10.706 -21.962 -8.625 1.00 42.25 H new ATOM 287 N PHE A 55 -8.345 -19.323 -11.056 1.00 72.24 N ATOM 288 CA PHE A 55 -8.641 -18.002 -11.598 1.00 12.25 C ATOM 289 C PHE A 55 -10.127 -17.865 -11.917 1.00 70.42 C ATOM 290 O PHE A 55 -10.722 -18.746 -12.538 1.00 2.13 O ATOM 291 CB PHE A 55 -7.811 -17.746 -12.857 1.00 54.42 C ATOM 292 CG PHE A 55 -6.436 -17.214 -12.571 1.00 51.21 C ATOM 293 CD1 PHE A 55 -5.824 -16.332 -13.447 1.00 62.00 C ATOM 294 CD2 PHE A 55 -5.755 -17.596 -11.426 1.00 74.35 C ATOM 295 CE1 PHE A 55 -4.558 -15.840 -13.187 1.00 34.54 C ATOM 296 CE2 PHE A 55 -4.490 -17.108 -11.161 1.00 12.24 C ATOM 297 CZ PHE A 55 -3.890 -16.230 -12.042 1.00 54.23 C ATOM 0 H PHE A 55 -7.957 -19.979 -11.734 1.00 72.24 H new ATOM 0 HA PHE A 55 -8.380 -17.260 -10.843 1.00 12.25 H new ATOM 0 HB2 PHE A 55 -7.722 -18.676 -13.419 1.00 54.42 H new ATOM 0 HB3 PHE A 55 -8.341 -17.038 -13.494 1.00 54.42 H new ATOM 0 HD1 PHE A 55 -6.342 -16.025 -14.344 1.00 62.00 H new ATOM 0 HD2 PHE A 55 -6.218 -18.283 -10.733 1.00 74.35 H new ATOM 0 HE1 PHE A 55 -4.092 -15.152 -13.877 1.00 34.54 H new ATOM 0 HE2 PHE A 55 -3.970 -17.413 -10.265 1.00 12.24 H new ATOM 0 HZ PHE A 55 -2.901 -15.849 -11.836 1.00 54.23 H new ATOM 307 N GLU A 56 -10.719 -16.755 -11.488 1.00 32.32 N ATOM 308 CA GLU A 56 -12.136 -16.504 -11.727 1.00 64.41 C ATOM 309 C GLU A 56 -12.385 -15.027 -12.016 1.00 51.03 C ATOM 310 O GLU A 56 -11.454 -14.221 -12.038 1.00 41.11 O ATOM 311 CB GLU A 56 -12.966 -16.946 -10.520 1.00 24.30 C ATOM 312 CG GLU A 56 -12.626 -18.343 -10.026 1.00 52.42 C ATOM 313 CD GLU A 56 -13.535 -18.801 -8.902 1.00 4.42 C ATOM 314 OE1 GLU A 56 -13.094 -19.641 -8.089 1.00 53.32 O ATOM 315 OE2 GLU A 56 -14.685 -18.320 -8.834 1.00 41.33 O ATOM 0 H GLU A 56 -10.240 -16.016 -10.974 1.00 32.32 H new ATOM 0 HA GLU A 56 -12.439 -17.083 -12.599 1.00 64.41 H new ATOM 0 HB2 GLU A 56 -12.816 -16.236 -9.707 1.00 24.30 H new ATOM 0 HB3 GLU A 56 -14.023 -16.910 -10.784 1.00 24.30 H new ATOM 0 HG2 GLU A 56 -12.698 -19.046 -10.856 1.00 52.42 H new ATOM 0 HG3 GLU A 56 -11.592 -18.361 -9.682 1.00 52.42 H new ATOM 322 N LEU A 57 -13.648 -14.679 -12.239 1.00 4.14 N ATOM 323 CA LEU A 57 -14.021 -13.299 -12.527 1.00 53.44 C ATOM 324 C LEU A 57 -13.218 -12.326 -11.669 1.00 73.23 C ATOM 325 O LEU A 57 -12.637 -12.695 -10.649 1.00 10.15 O ATOM 326 CB LEU A 57 -15.518 -13.094 -12.286 1.00 42.51 C ATOM 327 CG LEU A 57 -16.128 -13.895 -11.136 1.00 74.42 C ATOM 328 CD1 LEU A 57 -16.997 -13.002 -10.264 1.00 45.21 C ATOM 329 CD2 LEU A 57 -16.937 -15.067 -11.674 1.00 30.24 C ATOM 0 H LEU A 57 -14.430 -15.333 -12.226 1.00 4.14 H new ATOM 0 HA LEU A 57 -13.797 -13.100 -13.575 1.00 53.44 H new ATOM 0 HB2 LEU A 57 -15.694 -12.035 -12.098 1.00 42.51 H new ATOM 0 HB3 LEU A 57 -16.051 -13.348 -13.202 1.00 42.51 H new ATOM 0 HG LEU A 57 -15.317 -14.288 -10.523 1.00 74.42 H new ATOM 0 HD11 LEU A 57 -17.422 -13.590 -9.451 1.00 45.21 H new ATOM 0 HD12 LEU A 57 -16.391 -12.196 -9.850 1.00 45.21 H new ATOM 0 HD13 LEU A 57 -17.802 -12.579 -10.865 1.00 45.21 H new ATOM 0 HD21 LEU A 57 -17.364 -15.627 -10.842 1.00 30.24 H new ATOM 0 HD22 LEU A 57 -17.739 -14.694 -12.310 1.00 30.24 H new ATOM 0 HD23 LEU A 57 -16.287 -15.721 -12.256 1.00 30.24 H new ATOM 341 N PRO A 58 -13.186 -11.053 -12.090 1.00 62.12 N ATOM 342 CA PRO A 58 -12.460 -10.001 -11.373 1.00 42.41 C ATOM 343 C PRO A 58 -13.116 -9.647 -10.043 1.00 2.12 C ATOM 344 O PRO A 58 -12.970 -8.530 -9.546 1.00 22.25 O ATOM 345 CB PRO A 58 -12.522 -8.810 -12.333 1.00 45.01 C ATOM 346 CG PRO A 58 -13.739 -9.050 -13.157 1.00 33.31 C ATOM 347 CD PRO A 58 -13.856 -10.543 -13.298 1.00 43.21 C ATOM 0 HA PRO A 58 -11.446 -10.308 -11.117 1.00 42.41 H new ATOM 0 HB2 PRO A 58 -12.591 -7.867 -11.790 1.00 45.01 H new ATOM 0 HB3 PRO A 58 -11.628 -8.755 -12.954 1.00 45.01 H new ATOM 0 HG2 PRO A 58 -14.624 -8.633 -12.677 1.00 33.31 H new ATOM 0 HG3 PRO A 58 -13.650 -8.572 -14.132 1.00 33.31 H new ATOM 0 HD2 PRO A 58 -14.897 -10.862 -13.345 1.00 43.21 H new ATOM 0 HD3 PRO A 58 -13.372 -10.900 -14.207 1.00 43.21 H new ATOM 355 N ARG A 59 -13.838 -10.605 -9.471 1.00 53.04 N ATOM 356 CA ARG A 59 -14.517 -10.394 -8.199 1.00 13.43 C ATOM 357 C ARG A 59 -14.650 -11.705 -7.429 1.00 54.42 C ATOM 358 O ARG A 59 -15.758 -12.180 -7.181 1.00 22.22 O ATOM 359 CB ARG A 59 -15.901 -9.783 -8.430 1.00 3.33 C ATOM 360 CG ARG A 59 -15.857 -8.373 -8.997 1.00 31.15 C ATOM 361 CD ARG A 59 -15.240 -7.395 -8.010 1.00 4.34 C ATOM 362 NE ARG A 59 -16.016 -7.298 -6.776 1.00 62.23 N ATOM 363 CZ ARG A 59 -15.592 -6.664 -5.689 1.00 22.12 C ATOM 364 NH1 ARG A 59 -14.405 -6.073 -5.682 1.00 60.14 N ATOM 365 NH2 ARG A 59 -16.356 -6.620 -4.605 1.00 2.22 N ATOM 0 H ARG A 59 -13.968 -11.535 -9.869 1.00 53.04 H new ATOM 0 HA ARG A 59 -13.917 -9.704 -7.606 1.00 13.43 H new ATOM 0 HB2 ARG A 59 -16.462 -10.422 -9.112 1.00 3.33 H new ATOM 0 HB3 ARG A 59 -16.445 -9.769 -7.486 1.00 3.33 H new ATOM 0 HG2 ARG A 59 -15.281 -8.370 -9.922 1.00 31.15 H new ATOM 0 HG3 ARG A 59 -16.867 -8.049 -9.249 1.00 31.15 H new ATOM 0 HD2 ARG A 59 -14.223 -7.710 -7.775 1.00 4.34 H new ATOM 0 HD3 ARG A 59 -15.169 -6.410 -8.472 1.00 4.34 H new ATOM 0 HE ARG A 59 -16.934 -7.742 -6.748 1.00 62.23 H new ATOM 0 HH11 ARG A 59 -13.815 -6.105 -6.513 1.00 60.14 H new ATOM 0 HH12 ARG A 59 -14.082 -5.587 -4.845 1.00 60.14 H new ATOM 0 HH21 ARG A 59 -17.270 -7.073 -4.606 1.00 2.22 H new ATOM 0 HH22 ARG A 59 -16.030 -6.133 -3.770 1.00 2.22 H new ATOM 379 N ALA A 60 -13.514 -12.283 -7.055 1.00 61.35 N ATOM 380 CA ALA A 60 -13.504 -13.538 -6.313 1.00 45.24 C ATOM 381 C ALA A 60 -12.082 -14.062 -6.141 1.00 1.22 C ATOM 382 O ALA A 60 -11.406 -13.740 -5.163 1.00 51.03 O ATOM 383 CB ALA A 60 -14.368 -14.574 -7.016 1.00 52.12 C ATOM 0 H ALA A 60 -12.589 -11.903 -7.253 1.00 61.35 H new ATOM 0 HA ALA A 60 -13.917 -13.349 -5.322 1.00 45.24 H new ATOM 0 HB1 ALA A 60 -14.351 -15.506 -6.451 1.00 52.12 H new ATOM 0 HB2 ALA A 60 -15.393 -14.208 -7.083 1.00 52.12 H new ATOM 0 HB3 ALA A 60 -13.980 -14.751 -8.019 1.00 52.12 H new ATOM 389 N ARG A 61 -11.634 -14.871 -7.095 1.00 54.14 N ATOM 390 CA ARG A 61 -10.293 -15.441 -7.047 1.00 54.13 C ATOM 391 C ARG A 61 -9.963 -15.937 -5.642 1.00 54.43 C ATOM 392 O ARG A 61 -9.425 -15.194 -4.821 1.00 14.00 O ATOM 393 CB ARG A 61 -9.259 -14.404 -7.490 1.00 33.12 C ATOM 394 CG ARG A 61 -9.546 -13.802 -8.856 1.00 31.52 C ATOM 395 CD ARG A 61 -8.263 -13.423 -9.578 1.00 3.42 C ATOM 396 NE ARG A 61 -8.240 -13.919 -10.951 1.00 24.41 N ATOM 397 CZ ARG A 61 -7.566 -13.332 -11.934 1.00 25.44 C ATOM 398 NH1 ARG A 61 -6.863 -12.234 -11.696 1.00 4.43 N ATOM 399 NH2 ARG A 61 -7.593 -13.845 -13.157 1.00 53.23 N ATOM 0 H ARG A 61 -12.180 -15.147 -7.911 1.00 54.14 H new ATOM 0 HA ARG A 61 -10.261 -16.290 -7.730 1.00 54.13 H new ATOM 0 HB2 ARG A 61 -9.220 -13.604 -6.751 1.00 33.12 H new ATOM 0 HB3 ARG A 61 -8.274 -14.870 -7.508 1.00 33.12 H new ATOM 0 HG2 ARG A 61 -10.107 -14.516 -9.459 1.00 31.52 H new ATOM 0 HG3 ARG A 61 -10.175 -12.919 -8.741 1.00 31.52 H new ATOM 0 HD2 ARG A 61 -8.157 -12.338 -9.583 1.00 3.42 H new ATOM 0 HD3 ARG A 61 -7.408 -13.825 -9.033 1.00 3.42 H new ATOM 0 HE ARG A 61 -8.771 -14.763 -11.167 1.00 24.41 H new ATOM 0 HH11 ARG A 61 -6.839 -11.838 -10.756 1.00 4.43 H new ATOM 0 HH12 ARG A 61 -6.346 -11.785 -12.452 1.00 4.43 H new ATOM 0 HH21 ARG A 61 -8.132 -14.691 -13.343 1.00 53.23 H new ATOM 0 HH22 ARG A 61 -7.075 -13.394 -13.911 1.00 53.23 H new ATOM 413 N VAL A 62 -10.290 -17.197 -5.373 1.00 12.41 N ATOM 414 CA VAL A 62 -10.028 -17.792 -4.068 1.00 74.01 C ATOM 415 C VAL A 62 -8.557 -17.663 -3.690 1.00 50.14 C ATOM 416 O VAL A 62 -7.701 -17.459 -4.550 1.00 22.41 O ATOM 417 CB VAL A 62 -10.426 -19.280 -4.040 1.00 44.12 C ATOM 418 CG1 VAL A 62 -11.821 -19.471 -4.614 1.00 33.01 C ATOM 419 CG2 VAL A 62 -9.408 -20.117 -4.801 1.00 13.21 C ATOM 0 H VAL A 62 -10.737 -17.825 -6.041 1.00 12.41 H new ATOM 0 HA VAL A 62 -10.634 -17.248 -3.344 1.00 74.01 H new ATOM 0 HB VAL A 62 -10.437 -19.616 -3.003 1.00 44.12 H new ATOM 0 HG11 VAL A 62 -12.084 -20.528 -4.586 1.00 33.01 H new ATOM 0 HG12 VAL A 62 -12.539 -18.902 -4.023 1.00 33.01 H new ATOM 0 HG13 VAL A 62 -11.841 -19.119 -5.646 1.00 33.01 H new ATOM 0 HG21 VAL A 62 -9.704 -21.166 -4.771 1.00 13.21 H new ATOM 0 HG22 VAL A 62 -9.363 -19.782 -5.837 1.00 13.21 H new ATOM 0 HG23 VAL A 62 -8.427 -20.004 -4.340 1.00 13.21 H new ATOM 429 N ASN A 63 -8.271 -17.783 -2.398 1.00 63.31 N ATOM 430 CA ASN A 63 -6.902 -17.680 -1.906 1.00 22.03 C ATOM 431 C ASN A 63 -6.475 -18.969 -1.209 1.00 55.23 C ATOM 432 O ASN A 63 -7.234 -19.548 -0.431 1.00 10.11 O ATOM 433 CB ASN A 63 -6.772 -16.499 -0.941 1.00 74.23 C ATOM 434 CG ASN A 63 -7.889 -16.465 0.084 1.00 31.11 C ATOM 435 OD1 ASN A 63 -7.989 -17.346 0.939 1.00 55.35 O ATOM 436 ND2 ASN A 63 -8.736 -15.445 0.003 1.00 25.01 N ATOM 0 H ASN A 63 -8.968 -17.952 -1.673 1.00 63.31 H new ATOM 0 HA ASN A 63 -6.247 -17.516 -2.762 1.00 22.03 H new ATOM 0 HB2 ASN A 63 -5.813 -16.557 -0.427 1.00 74.23 H new ATOM 0 HB3 ASN A 63 -6.774 -15.568 -1.508 1.00 74.23 H new ATOM 0 HD21 ASN A 63 -9.508 -15.369 0.666 1.00 25.01 H new ATOM 0 HD22 ASN A 63 -8.615 -14.738 -0.722 1.00 25.01 H new ATOM 443 N THR A 64 -5.255 -19.413 -1.494 1.00 73.42 N ATOM 444 CA THR A 64 -4.727 -20.633 -0.897 1.00 35.34 C ATOM 445 C THR A 64 -3.645 -20.319 0.129 1.00 22.14 C ATOM 446 O THR A 64 -3.249 -19.165 0.296 1.00 62.03 O ATOM 447 CB THR A 64 -4.147 -21.577 -1.966 1.00 64.14 C ATOM 448 OG1 THR A 64 -5.169 -21.953 -2.896 1.00 12.42 O ATOM 449 CG2 THR A 64 -3.555 -22.823 -1.325 1.00 61.20 C ATOM 0 H THR A 64 -4.614 -18.946 -2.135 1.00 73.42 H new ATOM 0 HA THR A 64 -5.562 -21.128 -0.401 1.00 35.34 H new ATOM 0 HB THR A 64 -3.354 -21.047 -2.493 1.00 64.14 H new ATOM 0 HG1 THR A 64 -5.392 -22.899 -2.772 1.00 12.42 H new ATOM 0 HG21 THR A 64 -3.152 -23.474 -2.100 1.00 61.20 H new ATOM 0 HG22 THR A 64 -2.757 -22.536 -0.641 1.00 61.20 H new ATOM 0 HG23 THR A 64 -4.332 -23.353 -0.774 1.00 61.20 H new TER 457 THR A 64