USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 98 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 GLN : amide:sc= -0.0451 K(o=-0.045,f=-1.2) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 30:sc=-0.00318 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 73:sc= 0.324 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -34:sc= 0.139 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.4) USER MOD Single : A 43 THR OG1 : rot 70:sc= 0.311 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= -0.335 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 53 THR OG1 : rot 69:sc= 0.0265 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N GLN A 11 48.554 -6.617 -2.893 1.00 0.00 N ATOM 93 CA GLN A 11 47.935 -5.452 -3.477 1.00 0.00 C ATOM 94 C GLN A 11 46.439 -5.442 -3.488 1.00 0.00 C ATOM 95 O GLN A 11 45.861 -4.411 -3.158 1.00 0.00 O ATOM 96 CB GLN A 11 48.376 -5.226 -4.941 1.00 0.00 C ATOM 97 CG GLN A 11 49.834 -4.787 -5.144 1.00 0.00 C ATOM 98 CD GLN A 11 50.062 -3.405 -4.525 1.00 0.00 C ATOM 99 OE1 GLN A 11 49.312 -2.453 -4.744 1.00 0.00 O ATOM 100 NE2 GLN A 11 51.143 -3.289 -3.712 1.00 0.00 N ATOM 0 HA GLN A 11 48.280 -4.660 -2.812 1.00 0.00 H new ATOM 0 HB2 GLN A 11 48.215 -6.151 -5.495 1.00 0.00 H new ATOM 0 HB3 GLN A 11 47.725 -4.472 -5.384 1.00 0.00 H new ATOM 0 HG2 GLN A 11 50.507 -5.513 -4.688 1.00 0.00 H new ATOM 0 HG3 GLN A 11 50.068 -4.760 -6.208 1.00 0.00 H new ATOM 0 HE21 GLN A 11 51.747 -4.095 -3.549 1.00 0.00 H new ATOM 0 HE22 GLN A 11 51.351 -2.396 -3.265 1.00 0.00 H new ATOM 104 N ASP A 12 45.783 -6.580 -3.803 1.00 0.00 N ATOM 105 CA ASP A 12 44.342 -6.662 -3.865 1.00 0.00 C ATOM 106 C ASP A 12 43.719 -6.500 -2.507 1.00 0.00 C ATOM 107 O ASP A 12 42.728 -5.780 -2.365 1.00 0.00 O ATOM 108 CB ASP A 12 43.865 -8.007 -4.460 1.00 0.00 C ATOM 109 CG ASP A 12 44.129 -8.094 -5.972 1.00 0.00 C ATOM 110 OD1 ASP A 12 44.435 -7.070 -6.643 1.00 0.00 O ATOM 111 OD2 ASP A 12 44.026 -9.237 -6.488 1.00 0.00 O ATOM 0 H ASP A 12 46.255 -7.458 -4.018 1.00 0.00 H new ATOM 0 HA ASP A 12 44.025 -5.846 -4.515 1.00 0.00 H new ATOM 0 HB2 ASP A 12 44.375 -8.828 -3.955 1.00 0.00 H new ATOM 0 HB3 ASP A 12 42.799 -8.129 -4.271 1.00 0.00 H new ATOM 113 N LEU A 13 44.329 -7.129 -1.475 1.00 0.00 N ATOM 114 CA LEU A 13 43.858 -7.084 -0.115 1.00 0.00 C ATOM 115 C LEU A 13 44.036 -5.708 0.453 1.00 0.00 C ATOM 116 O LEU A 13 43.123 -5.184 1.094 1.00 0.00 O ATOM 117 CB LEU A 13 44.600 -8.086 0.792 1.00 0.00 C ATOM 118 CG LEU A 13 44.291 -9.568 0.488 1.00 0.00 C ATOM 119 CD1 LEU A 13 45.216 -10.496 1.290 1.00 0.00 C ATOM 120 CD2 LEU A 13 42.802 -9.905 0.685 1.00 0.00 C ATOM 0 H LEU A 13 45.176 -7.686 -1.591 1.00 0.00 H new ATOM 0 HA LEU A 13 42.802 -7.354 -0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 13 45.673 -7.923 0.692 1.00 0.00 H new ATOM 0 HB3 LEU A 13 44.341 -7.879 1.830 1.00 0.00 H new ATOM 0 HG LEU A 13 44.497 -9.739 -0.569 1.00 0.00 H new ATOM 0 HD11 LEU A 13 44.979 -11.534 1.059 1.00 0.00 H new ATOM 0 HD12 LEU A 13 46.254 -10.293 1.025 1.00 0.00 H new ATOM 0 HD13 LEU A 13 45.073 -10.320 2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 13 42.634 -10.958 0.459 1.00 0.00 H new ATOM 0 HD22 LEU A 13 42.517 -9.706 1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 13 42.198 -9.290 0.017 1.00 0.00 H new ATOM 122 N ARG A 14 45.203 -5.080 0.174 1.00 0.00 N ATOM 123 CA ARG A 14 45.508 -3.759 0.644 1.00 0.00 C ATOM 124 C ARG A 14 44.613 -2.745 0.014 1.00 0.00 C ATOM 125 O ARG A 14 44.176 -1.832 0.709 1.00 0.00 O ATOM 126 CB ARG A 14 46.976 -3.329 0.456 1.00 0.00 C ATOM 127 CG ARG A 14 47.918 -4.004 1.453 1.00 0.00 C ATOM 128 CD ARG A 14 49.393 -3.648 1.271 1.00 0.00 C ATOM 129 NE ARG A 14 50.124 -4.240 2.433 1.00 0.00 N ATOM 130 CZ ARG A 14 51.487 -4.185 2.551 1.00 0.00 C ATOM 131 NH1 ARG A 14 52.276 -3.620 1.588 1.00 0.00 N ATOM 132 NH2 ARG A 14 52.074 -4.708 3.666 1.00 0.00 N ATOM 0 H ARG A 14 45.944 -5.499 -0.387 1.00 0.00 H new ATOM 0 HA ARG A 14 45.335 -3.806 1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 14 47.294 -3.569 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 14 47.051 -2.247 0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 14 47.613 -3.731 2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 14 47.805 -5.085 1.367 1.00 0.00 H new ATOM 0 HD2 ARG A 14 49.774 -4.046 0.331 1.00 0.00 H new ATOM 0 HD3 ARG A 14 49.529 -2.567 1.238 1.00 0.00 H new ATOM 0 HE ARG A 14 49.587 -4.703 3.166 1.00 0.00 H new ATOM 0 HH11 ARG A 14 51.852 -3.223 0.750 1.00 0.00 H new ATOM 0 HH12 ARG A 14 53.289 -3.596 1.708 1.00 0.00 H new ATOM 0 HH21 ARG A 14 51.499 -5.131 4.394 1.00 0.00 H new ATOM 0 HH22 ARG A 14 53.088 -4.676 3.771 1.00 0.00 H new ATOM 139 N LYS A 15 44.272 -2.909 -1.291 1.00 0.00 N ATOM 140 CA LYS A 15 43.403 -1.980 -1.972 1.00 0.00 C ATOM 141 C LYS A 15 42.021 -2.000 -1.397 1.00 0.00 C ATOM 142 O LYS A 15 41.396 -0.945 -1.310 1.00 0.00 O ATOM 143 CB LYS A 15 43.380 -2.109 -3.505 1.00 0.00 C ATOM 144 CG LYS A 15 44.690 -1.584 -4.101 1.00 0.00 C ATOM 145 CD LYS A 15 44.804 -1.638 -5.622 1.00 0.00 C ATOM 146 CE LYS A 15 46.152 -1.108 -6.117 1.00 0.00 C ATOM 147 NZ LYS A 15 46.210 -1.156 -7.588 1.00 0.00 N ATOM 0 H LYS A 15 44.598 -3.682 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 15 43.846 -1.002 -1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 15 43.236 -3.152 -3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 15 42.537 -1.550 -3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 15 44.821 -0.550 -3.783 1.00 0.00 H new ATOM 0 HG3 LYS A 15 45.514 -2.155 -3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 15 44.673 -2.666 -5.959 1.00 0.00 H new ATOM 0 HD3 LYS A 15 43.999 -1.052 -6.067 1.00 0.00 H new ATOM 0 HE2 LYS A 15 46.296 -0.084 -5.774 1.00 0.00 H new ATOM 0 HE3 LYS A 15 46.962 -1.703 -5.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 47.130 -0.794 -7.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 46.093 -2.139 -7.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 45.448 -0.570 -7.985 1.00 0.00 H new ATOM 152 N ARG A 16 41.538 -3.185 -0.946 1.00 0.00 N ATOM 153 CA ARG A 16 40.232 -3.313 -0.339 1.00 0.00 C ATOM 154 C ARG A 16 40.216 -2.566 0.975 1.00 0.00 C ATOM 155 O ARG A 16 39.227 -1.906 1.299 1.00 0.00 O ATOM 156 CB ARG A 16 39.852 -4.768 -0.019 1.00 0.00 C ATOM 157 CG ARG A 16 39.564 -5.638 -1.239 1.00 0.00 C ATOM 158 CD ARG A 16 39.246 -7.085 -0.867 1.00 0.00 C ATOM 159 NE ARG A 16 39.042 -7.847 -2.133 1.00 0.00 N ATOM 160 CZ ARG A 16 38.667 -9.163 -2.138 1.00 0.00 C ATOM 161 NH1 ARG A 16 38.408 -9.849 -0.983 1.00 0.00 N ATOM 162 NH2 ARG A 16 38.537 -9.802 -3.336 1.00 0.00 N ATOM 0 H ARG A 16 42.056 -4.062 -1.002 1.00 0.00 H new ATOM 0 HA ARG A 16 39.522 -2.913 -1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 16 40.662 -5.223 0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 16 38.972 -4.766 0.624 1.00 0.00 H new ATOM 0 HG2 ARG A 16 38.725 -5.216 -1.792 1.00 0.00 H new ATOM 0 HG3 ARG A 16 40.426 -5.619 -1.906 1.00 0.00 H new ATOM 0 HD2 ARG A 16 40.061 -7.518 -0.287 1.00 0.00 H new ATOM 0 HD3 ARG A 16 38.352 -7.132 -0.245 1.00 0.00 H new ATOM 0 HE ARG A 16 39.187 -7.372 -3.024 1.00 0.00 H new ATOM 0 HH11 ARG A 16 38.492 -9.380 -0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 16 38.131 -10.830 -1.024 1.00 0.00 H new ATOM 0 HH21 ARG A 16 38.718 -9.299 -4.205 1.00 0.00 H new ATOM 0 HH22 ARG A 16 38.259 -10.783 -3.363 1.00 0.00 H new ATOM 169 N ILE A 17 41.336 -2.632 1.742 1.00 0.00 N ATOM 170 CA ILE A 17 41.476 -1.972 3.026 1.00 0.00 C ATOM 171 C ILE A 17 41.498 -0.468 2.823 1.00 0.00 C ATOM 172 O ILE A 17 40.859 0.265 3.580 1.00 0.00 O ATOM 173 CB ILE A 17 42.701 -2.490 3.777 1.00 0.00 C ATOM 174 CG1 ILE A 17 42.446 -3.967 4.151 1.00 0.00 C ATOM 175 CG2 ILE A 17 43.011 -1.642 5.031 1.00 0.00 C ATOM 176 CD1 ILE A 17 43.668 -4.728 4.662 1.00 0.00 C ATOM 0 H ILE A 17 42.166 -3.157 1.464 1.00 0.00 H new ATOM 0 HA ILE A 17 40.617 -2.207 3.655 1.00 0.00 H new ATOM 0 HB ILE A 17 43.578 -2.412 3.134 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.670 -4.003 4.915 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.055 -4.485 3.275 1.00 0.00 H new ATOM 0 HG21 ILE A 17 43.889 -2.045 5.535 1.00 0.00 H new ATOM 0 HG22 ILE A 17 43.204 -0.611 4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 17 42.158 -1.671 5.709 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.385 -5.754 4.897 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.442 -4.731 3.894 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.050 -4.242 5.560 1.00 0.00 H new ATOM 178 N VAL A 18 42.185 0.018 1.761 1.00 0.00 N ATOM 179 CA VAL A 18 42.285 1.424 1.431 1.00 0.00 C ATOM 180 C VAL A 18 40.910 1.941 1.052 1.00 0.00 C ATOM 181 O VAL A 18 40.561 3.070 1.403 1.00 0.00 O ATOM 182 CB VAL A 18 43.317 1.679 0.343 1.00 0.00 C ATOM 183 CG1 VAL A 18 43.278 3.134 -0.138 1.00 0.00 C ATOM 184 CG2 VAL A 18 44.707 1.349 0.921 1.00 0.00 C ATOM 0 H VAL A 18 42.688 -0.584 1.109 1.00 0.00 H new ATOM 0 HA VAL A 18 42.637 1.973 2.305 1.00 0.00 H new ATOM 0 HB VAL A 18 43.097 1.049 -0.519 1.00 0.00 H new ATOM 0 HG11 VAL A 18 44.028 3.281 -0.915 1.00 0.00 H new ATOM 0 HG12 VAL A 18 42.290 3.358 -0.541 1.00 0.00 H new ATOM 0 HG13 VAL A 18 43.488 3.800 0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 18 45.468 1.523 0.160 1.00 0.00 H new ATOM 0 HG22 VAL A 18 44.903 1.986 1.783 1.00 0.00 H new ATOM 0 HG23 VAL A 18 44.734 0.304 1.229 1.00 0.00 H new ATOM 186 N ASP A 19 40.086 1.112 0.361 1.00 0.00 N ATOM 187 CA ASP A 19 38.744 1.475 -0.033 1.00 0.00 C ATOM 188 C ASP A 19 37.901 1.662 1.205 1.00 0.00 C ATOM 189 O ASP A 19 37.072 2.571 1.250 1.00 0.00 O ATOM 190 CB ASP A 19 38.081 0.426 -0.955 1.00 0.00 C ATOM 191 CG ASP A 19 38.686 0.458 -2.366 1.00 0.00 C ATOM 192 OD1 ASP A 19 39.400 1.429 -2.741 1.00 0.00 O ATOM 193 OD2 ASP A 19 38.431 -0.529 -3.104 1.00 0.00 O ATOM 0 H ASP A 19 40.357 0.172 0.071 1.00 0.00 H new ATOM 0 HA ASP A 19 38.811 2.401 -0.604 1.00 0.00 H new ATOM 0 HB2 ASP A 19 38.206 -0.568 -0.526 1.00 0.00 H new ATOM 0 HB3 ASP A 19 37.009 0.616 -1.013 1.00 0.00 H new ATOM 195 N LEU A 20 38.122 0.820 2.249 1.00 0.00 N ATOM 196 CA LEU A 20 37.423 0.908 3.511 1.00 0.00 C ATOM 197 C LEU A 20 37.827 2.163 4.242 1.00 0.00 C ATOM 198 O LEU A 20 36.977 2.794 4.872 1.00 0.00 O ATOM 199 CB LEU A 20 37.680 -0.280 4.460 1.00 0.00 C ATOM 200 CG LEU A 20 37.062 -1.618 4.010 1.00 0.00 C ATOM 201 CD1 LEU A 20 37.545 -2.765 4.907 1.00 0.00 C ATOM 202 CD2 LEU A 20 35.527 -1.543 3.932 1.00 0.00 C ATOM 0 H LEU A 20 38.802 0.061 2.214 1.00 0.00 H new ATOM 0 HA LEU A 20 36.365 0.907 3.249 1.00 0.00 H new ATOM 0 HB2 LEU A 20 38.756 -0.412 4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.288 -0.029 5.446 1.00 0.00 H new ATOM 0 HG LEU A 20 37.407 -1.826 2.997 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.098 -3.701 4.573 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.631 -2.840 4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 20 37.250 -2.569 5.938 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.131 -2.507 3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 20 35.125 -1.294 4.914 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.236 -0.775 3.216 1.00 0.00 H new ATOM 204 N TYR A 21 39.129 2.565 4.135 1.00 0.00 N ATOM 205 CA TYR A 21 39.691 3.750 4.762 1.00 0.00 C ATOM 206 C TYR A 21 38.940 4.939 4.203 1.00 0.00 C ATOM 207 O TYR A 21 38.508 5.802 4.967 1.00 0.00 O ATOM 208 CB TYR A 21 41.204 3.965 4.404 1.00 0.00 C ATOM 209 CG TYR A 21 41.813 5.174 5.069 1.00 0.00 C ATOM 210 CD1 TYR A 21 42.404 5.052 6.329 1.00 0.00 C ATOM 211 CD2 TYR A 21 41.798 6.444 4.467 1.00 0.00 C ATOM 212 CE1 TYR A 21 42.960 6.154 6.983 1.00 0.00 C ATOM 213 CE2 TYR A 21 42.344 7.557 5.112 1.00 0.00 C ATOM 214 CZ TYR A 21 42.925 7.408 6.375 1.00 0.00 C ATOM 215 OH TYR A 21 43.480 8.522 7.038 1.00 0.00 O ATOM 0 H TYR A 21 39.816 2.043 3.590 1.00 0.00 H new ATOM 0 HA TYR A 21 39.606 3.637 5.843 1.00 0.00 H new ATOM 0 HB2 TYR A 21 41.767 3.078 4.694 1.00 0.00 H new ATOM 0 HB3 TYR A 21 41.303 4.066 3.323 1.00 0.00 H new ATOM 0 HD1 TYR A 21 42.432 4.084 6.808 1.00 0.00 H new ATOM 0 HD2 TYR A 21 41.357 6.562 3.488 1.00 0.00 H new ATOM 0 HE1 TYR A 21 43.415 6.035 7.955 1.00 0.00 H new ATOM 0 HE2 TYR A 21 42.317 8.527 4.638 1.00 0.00 H new ATOM 0 HH TYR A 21 44.219 8.227 7.610 1.00 0.00 H new ATOM 218 N LYS A 22 38.740 4.964 2.861 1.00 0.00 N ATOM 219 CA LYS A 22 38.056 6.012 2.139 1.00 0.00 C ATOM 220 C LYS A 22 36.605 6.076 2.547 1.00 0.00 C ATOM 221 O LYS A 22 36.048 7.170 2.656 1.00 0.00 O ATOM 222 CB LYS A 22 38.082 5.782 0.613 1.00 0.00 C ATOM 223 CG LYS A 22 39.447 5.951 -0.065 1.00 0.00 C ATOM 224 CD LYS A 22 39.393 5.647 -1.567 1.00 0.00 C ATOM 225 CE LYS A 22 40.738 5.728 -2.293 1.00 0.00 C ATOM 226 NZ LYS A 22 40.569 5.315 -3.705 1.00 0.00 N ATOM 0 H LYS A 22 39.071 4.217 2.250 1.00 0.00 H new ATOM 0 HA LYS A 22 38.580 6.936 2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 22 37.719 4.774 0.410 1.00 0.00 H new ATOM 0 HB3 LYS A 22 37.379 6.473 0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 22 39.800 6.971 0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 22 40.171 5.290 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 22 38.982 4.647 -1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 22 38.700 6.344 -2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 22 41.127 6.745 -2.246 1.00 0.00 H new ATOM 0 HE3 LYS A 22 41.467 5.085 -1.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 41.485 5.371 -4.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 40.217 4.337 -3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 39.887 5.946 -4.172 1.00 0.00 H new ATOM 231 N SER A 23 35.981 4.900 2.813 1.00 0.00 N ATOM 232 CA SER A 23 34.595 4.786 3.207 1.00 0.00 C ATOM 233 C SER A 23 34.341 5.217 4.632 1.00 0.00 C ATOM 234 O SER A 23 33.196 5.528 4.970 1.00 0.00 O ATOM 235 CB SER A 23 34.060 3.351 3.053 1.00 0.00 C ATOM 236 OG SER A 23 34.078 2.969 1.686 1.00 0.00 O ATOM 0 H SER A 23 36.456 4.000 2.752 1.00 0.00 H new ATOM 0 HA SER A 23 34.070 5.460 2.530 1.00 0.00 H new ATOM 0 HB2 SER A 23 34.669 2.663 3.639 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.044 3.289 3.443 1.00 0.00 H new ATOM 0 HG SER A 23 35.002 2.807 1.404 1.00 0.00 H new ATOM 239 N GLY A 24 35.396 5.288 5.482 1.00 0.00 N ATOM 240 CA GLY A 24 35.237 5.713 6.849 1.00 0.00 C ATOM 241 C GLY A 24 35.689 4.742 7.897 1.00 0.00 C ATOM 242 O GLY A 24 35.846 5.156 9.047 1.00 0.00 O ATOM 0 H GLY A 24 36.354 5.052 5.222 1.00 0.00 H new ATOM 0 HA2 GLY A 24 35.786 6.645 6.985 1.00 0.00 H new ATOM 0 HA3 GLY A 24 34.184 5.936 7.019 1.00 0.00 H new ATOM 244 N SER A 25 35.934 3.452 7.560 1.00 0.00 N ATOM 245 CA SER A 25 36.415 2.497 8.533 1.00 0.00 C ATOM 246 C SER A 25 37.904 2.644 8.338 1.00 0.00 C ATOM 247 O SER A 25 38.542 1.880 7.607 1.00 0.00 O ATOM 248 CB SER A 25 35.958 1.053 8.219 1.00 0.00 C ATOM 249 OG SER A 25 34.538 0.980 8.187 1.00 0.00 O ATOM 0 H SER A 25 35.801 3.071 6.623 1.00 0.00 H new ATOM 0 HA SER A 25 36.054 2.674 9.546 1.00 0.00 H new ATOM 0 HB2 SER A 25 36.367 0.736 7.260 1.00 0.00 H new ATOM 0 HB3 SER A 25 36.347 0.369 8.973 1.00 0.00 H new ATOM 0 HG SER A 25 34.262 0.061 7.986 1.00 0.00 H new ATOM 252 N SER A 26 38.473 3.680 8.999 1.00 0.00 N ATOM 253 CA SER A 26 39.862 3.996 8.840 1.00 0.00 C ATOM 254 C SER A 26 40.801 3.412 9.855 1.00 0.00 C ATOM 255 O SER A 26 41.374 2.349 9.608 1.00 0.00 O ATOM 256 CB SER A 26 40.025 5.533 8.828 1.00 0.00 C ATOM 257 OG SER A 26 39.339 6.100 7.721 1.00 0.00 O ATOM 0 H SER A 26 37.970 4.294 9.640 1.00 0.00 H new ATOM 0 HA SER A 26 40.150 3.531 7.897 1.00 0.00 H new ATOM 0 HB2 SER A 26 39.637 5.952 9.756 1.00 0.00 H new ATOM 0 HB3 SER A 26 41.083 5.792 8.778 1.00 0.00 H new ATOM 0 HG SER A 26 39.383 5.485 6.959 1.00 0.00 H new ATOM 260 N LEU A 27 40.921 4.034 11.056 1.00 0.00 N ATOM 261 CA LEU A 27 41.836 3.535 12.047 1.00 0.00 C ATOM 262 C LEU A 27 41.277 2.367 12.779 1.00 0.00 C ATOM 263 O LEU A 27 42.044 1.539 13.264 1.00 0.00 O ATOM 264 CB LEU A 27 42.359 4.592 13.040 1.00 0.00 C ATOM 265 CG LEU A 27 43.265 5.666 12.392 1.00 0.00 C ATOM 266 CD1 LEU A 27 43.657 6.734 13.421 1.00 0.00 C ATOM 267 CD2 LEU A 27 44.498 5.054 11.694 1.00 0.00 C ATOM 0 H LEU A 27 40.396 4.863 11.333 1.00 0.00 H new ATOM 0 HA LEU A 27 42.704 3.216 11.470 1.00 0.00 H new ATOM 0 HB2 LEU A 27 41.509 5.084 13.512 1.00 0.00 H new ATOM 0 HB3 LEU A 27 42.916 4.089 13.831 1.00 0.00 H new ATOM 0 HG LEU A 27 42.687 6.152 11.606 1.00 0.00 H new ATOM 0 HD11 LEU A 27 44.294 7.480 12.946 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.758 7.216 13.806 1.00 0.00 H new ATOM 0 HD13 LEU A 27 44.198 6.266 14.243 1.00 0.00 H new ATOM 0 HD21 LEU A 27 45.100 5.850 11.256 1.00 0.00 H new ATOM 0 HD22 LEU A 27 45.095 4.507 12.424 1.00 0.00 H new ATOM 0 HD23 LEU A 27 44.171 4.373 10.909 1.00 0.00 H new ATOM 269 N GLY A 28 39.931 2.240 12.813 1.00 0.00 N ATOM 270 CA GLY A 28 39.270 1.143 13.465 1.00 0.00 C ATOM 271 C GLY A 28 39.508 -0.139 12.714 1.00 0.00 C ATOM 272 O GLY A 28 39.430 -1.214 13.307 1.00 0.00 O ATOM 0 H GLY A 28 39.293 2.909 12.381 1.00 0.00 H new ATOM 0 HA2 GLY A 28 39.636 1.046 14.487 1.00 0.00 H new ATOM 0 HA3 GLY A 28 38.200 1.341 13.528 1.00 0.00 H new ATOM 274 N ALA A 29 39.781 -0.051 11.389 1.00 0.00 N ATOM 275 CA ALA A 29 40.024 -1.212 10.586 1.00 0.00 C ATOM 276 C ALA A 29 41.486 -1.515 10.433 1.00 0.00 C ATOM 277 O ALA A 29 41.889 -2.655 10.651 1.00 0.00 O ATOM 278 CB ALA A 29 39.429 -1.087 9.172 1.00 0.00 C ATOM 0 H ALA A 29 39.832 0.830 10.878 1.00 0.00 H new ATOM 0 HA ALA A 29 39.533 -2.022 11.126 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.642 -1.994 8.606 1.00 0.00 H new ATOM 0 HB2 ALA A 29 38.350 -0.948 9.242 1.00 0.00 H new ATOM 0 HB3 ALA A 29 39.873 -0.230 8.665 1.00 0.00 H new ATOM 280 N ILE A 30 42.320 -0.495 10.116 1.00 0.00 N ATOM 281 CA ILE A 30 43.738 -0.686 9.885 1.00 0.00 C ATOM 282 C ILE A 30 44.455 -1.104 11.145 1.00 0.00 C ATOM 283 O ILE A 30 45.204 -2.084 11.119 1.00 0.00 O ATOM 284 CB ILE A 30 44.379 0.565 9.277 1.00 0.00 C ATOM 285 CG1 ILE A 30 43.810 0.784 7.861 1.00 0.00 C ATOM 286 CG2 ILE A 30 45.924 0.460 9.221 1.00 0.00 C ATOM 287 CD1 ILE A 30 44.160 2.137 7.248 1.00 0.00 C ATOM 0 H ILE A 30 42.012 0.472 10.018 1.00 0.00 H new ATOM 0 HA ILE A 30 43.840 -1.497 9.164 1.00 0.00 H new ATOM 0 HB ILE A 30 44.139 1.415 9.916 1.00 0.00 H new ATOM 0 HG12 ILE A 30 44.180 -0.005 7.207 1.00 0.00 H new ATOM 0 HG13 ILE A 30 42.725 0.684 7.898 1.00 0.00 H new ATOM 0 HG21 ILE A 30 46.335 1.369 8.783 1.00 0.00 H new ATOM 0 HG22 ILE A 30 46.317 0.334 10.230 1.00 0.00 H new ATOM 0 HG23 ILE A 30 46.209 -0.397 8.611 1.00 0.00 H new ATOM 0 HD11 ILE A 30 43.722 2.210 6.253 1.00 0.00 H new ATOM 0 HD12 ILE A 30 43.766 2.935 7.878 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.243 2.234 7.175 1.00 0.00 H new ATOM 289 N SER A 31 44.189 -0.416 12.277 1.00 0.00 N ATOM 290 CA SER A 31 44.841 -0.711 13.526 1.00 0.00 C ATOM 291 C SER A 31 44.425 -2.025 14.107 1.00 0.00 C ATOM 292 O SER A 31 45.239 -2.681 14.757 1.00 0.00 O ATOM 293 CB SER A 31 44.596 0.356 14.606 1.00 0.00 C ATOM 294 OG SER A 31 45.156 1.597 14.208 1.00 0.00 O ATOM 0 H SER A 31 43.518 0.350 12.328 1.00 0.00 H new ATOM 0 HA SER A 31 45.898 -0.735 13.261 1.00 0.00 H new ATOM 0 HB2 SER A 31 43.526 0.471 14.777 1.00 0.00 H new ATOM 0 HB3 SER A 31 45.038 0.036 15.550 1.00 0.00 H new ATOM 0 HG SER A 31 44.992 2.268 14.903 1.00 0.00 H new ATOM 297 N LYS A 32 43.149 -2.424 13.925 1.00 0.00 N ATOM 298 CA LYS A 32 42.691 -3.665 14.482 1.00 0.00 C ATOM 299 C LYS A 32 43.011 -4.879 13.662 1.00 0.00 C ATOM 300 O LYS A 32 43.524 -5.857 14.206 1.00 0.00 O ATOM 301 CB LYS A 32 41.199 -3.594 14.846 1.00 0.00 C ATOM 302 CG LYS A 32 41.015 -2.622 16.019 1.00 0.00 C ATOM 303 CD LYS A 32 39.594 -2.396 16.524 1.00 0.00 C ATOM 304 CE LYS A 32 39.562 -1.345 17.634 1.00 0.00 C ATOM 305 NZ LYS A 32 38.181 -1.083 18.076 1.00 0.00 N ATOM 0 H LYS A 32 42.447 -1.900 13.403 1.00 0.00 H new ATOM 0 HA LYS A 32 43.266 -3.798 15.398 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.618 -3.261 13.986 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.830 -4.584 15.116 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.616 -2.983 16.854 1.00 0.00 H new ATOM 0 HG3 LYS A 32 41.426 -1.656 15.724 1.00 0.00 H new ATOM 0 HD2 LYS A 32 38.958 -2.076 15.698 1.00 0.00 H new ATOM 0 HD3 LYS A 32 39.184 -3.335 16.897 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.159 -1.686 18.480 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.015 -0.420 17.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 38.188 -0.366 18.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 37.619 -0.735 17.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 37.760 -1.962 18.438 1.00 0.00 H new ATOM 310 N ARG A 33 42.748 -4.827 12.337 1.00 0.00 N ATOM 311 CA ARG A 33 42.990 -5.940 11.455 1.00 0.00 C ATOM 312 C ARG A 33 44.439 -6.150 11.144 1.00 0.00 C ATOM 313 O ARG A 33 44.941 -7.259 11.336 1.00 0.00 O ATOM 314 CB ARG A 33 42.273 -5.784 10.100 1.00 0.00 C ATOM 315 CG ARG A 33 40.753 -5.969 10.138 1.00 0.00 C ATOM 316 CD ARG A 33 40.055 -5.622 8.820 1.00 0.00 C ATOM 317 NE ARG A 33 40.509 -6.586 7.770 1.00 0.00 N ATOM 318 CZ ARG A 33 40.252 -6.378 6.441 1.00 0.00 C ATOM 319 NH1 ARG A 33 39.483 -5.331 6.019 1.00 0.00 N ATOM 320 NH2 ARG A 33 40.778 -7.230 5.515 1.00 0.00 N ATOM 0 H ARG A 33 42.363 -4.005 11.871 1.00 0.00 H new ATOM 0 HA ARG A 33 42.600 -6.794 12.008 1.00 0.00 H new ATOM 0 HB2 ARG A 33 42.492 -4.792 9.704 1.00 0.00 H new ATOM 0 HB3 ARG A 33 42.693 -6.507 9.400 1.00 0.00 H new ATOM 0 HG2 ARG A 33 40.529 -7.004 10.396 1.00 0.00 H new ATOM 0 HG3 ARG A 33 40.340 -5.346 10.932 1.00 0.00 H new ATOM 0 HD2 ARG A 33 38.973 -5.675 8.940 1.00 0.00 H new ATOM 0 HD3 ARG A 33 40.293 -4.600 8.524 1.00 0.00 H new ATOM 0 HE ARG A 33 41.024 -7.420 8.051 1.00 0.00 H new ATOM 0 HH11 ARG A 33 39.086 -4.683 6.699 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.306 -5.197 5.023 1.00 0.00 H new ATOM 0 HH21 ARG A 33 41.357 -8.014 5.815 1.00 0.00 H new ATOM 0 HH22 ARG A 33 40.592 -7.083 4.523 1.00 0.00 H new ATOM 327 N LEU A 34 45.146 -5.088 10.682 1.00 0.00 N ATOM 328 CA LEU A 34 46.533 -5.218 10.328 1.00 0.00 C ATOM 329 C LEU A 34 47.426 -5.078 11.520 1.00 0.00 C ATOM 330 O LEU A 34 48.223 -5.978 11.789 1.00 0.00 O ATOM 331 CB LEU A 34 46.931 -4.197 9.242 1.00 0.00 C ATOM 332 CG LEU A 34 46.224 -4.429 7.888 1.00 0.00 C ATOM 333 CD1 LEU A 34 46.498 -3.272 6.929 1.00 0.00 C ATOM 334 CD2 LEU A 34 46.579 -5.789 7.260 1.00 0.00 C ATOM 0 H LEU A 34 44.760 -4.152 10.556 1.00 0.00 H new ATOM 0 HA LEU A 34 46.664 -6.222 9.925 1.00 0.00 H new ATOM 0 HB2 LEU A 34 46.699 -3.193 9.596 1.00 0.00 H new ATOM 0 HB3 LEU A 34 48.010 -4.241 9.092 1.00 0.00 H new ATOM 0 HG LEU A 34 45.152 -4.459 8.085 1.00 0.00 H new ATOM 0 HD11 LEU A 34 45.991 -3.456 5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 34 46.128 -2.343 7.364 1.00 0.00 H new ATOM 0 HD13 LEU A 34 47.571 -3.189 6.756 1.00 0.00 H new ATOM 0 HD21 LEU A 34 46.055 -5.899 6.311 1.00 0.00 H new ATOM 0 HD22 LEU A 34 47.654 -5.841 7.089 1.00 0.00 H new ATOM 0 HD23 LEU A 34 46.280 -6.591 7.935 1.00 0.00 H new ATOM 336 N ALA A 35 47.275 -3.957 12.272 1.00 0.00 N ATOM 337 CA ALA A 35 48.020 -3.621 13.463 1.00 0.00 C ATOM 338 C ALA A 35 49.482 -3.337 13.249 1.00 0.00 C ATOM 339 O ALA A 35 49.916 -2.201 13.442 1.00 0.00 O ATOM 340 CB ALA A 35 47.854 -4.625 14.632 1.00 0.00 C ATOM 0 H ALA A 35 46.589 -3.241 12.032 1.00 0.00 H new ATOM 0 HA ALA A 35 47.547 -2.682 13.751 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.448 -4.293 15.484 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.804 -4.677 14.920 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.193 -5.611 14.315 1.00 0.00 H new ATOM 342 N VAL A 36 50.272 -4.365 12.856 1.00 0.00 N ATOM 343 CA VAL A 36 51.693 -4.239 12.647 1.00 0.00 C ATOM 344 C VAL A 36 52.088 -3.471 11.391 1.00 0.00 C ATOM 345 O VAL A 36 52.829 -2.502 11.584 1.00 0.00 O ATOM 346 CB VAL A 36 52.417 -5.585 12.789 1.00 0.00 C ATOM 347 CG1 VAL A 36 53.909 -5.503 12.402 1.00 0.00 C ATOM 348 CG2 VAL A 36 52.220 -6.080 14.234 1.00 0.00 C ATOM 0 H VAL A 36 49.916 -5.304 12.680 1.00 0.00 H new ATOM 0 HA VAL A 36 52.045 -3.602 13.458 1.00 0.00 H new ATOM 0 HB VAL A 36 51.985 -6.301 12.089 1.00 0.00 H new ATOM 0 HG11 VAL A 36 54.370 -6.483 12.522 1.00 0.00 H new ATOM 0 HG12 VAL A 36 53.999 -5.184 11.364 1.00 0.00 H new ATOM 0 HG13 VAL A 36 54.413 -4.784 13.047 1.00 0.00 H new ATOM 0 HG21 VAL A 36 52.725 -7.037 14.363 1.00 0.00 H new ATOM 0 HG22 VAL A 36 52.639 -5.352 14.928 1.00 0.00 H new ATOM 0 HG23 VAL A 36 51.156 -6.202 14.435 1.00 0.00 H new ATOM 350 N PRO A 37 51.653 -3.726 10.143 1.00 0.00 N ATOM 351 CA PRO A 37 52.109 -2.977 8.984 1.00 0.00 C ATOM 352 C PRO A 37 51.416 -1.650 8.764 1.00 0.00 C ATOM 353 O PRO A 37 51.131 -1.306 7.612 1.00 0.00 O ATOM 354 CB PRO A 37 51.944 -3.967 7.824 1.00 0.00 C ATOM 355 CG PRO A 37 50.699 -4.769 8.220 1.00 0.00 C ATOM 356 CD PRO A 37 50.833 -4.872 9.746 1.00 0.00 C ATOM 0 HA PRO A 37 53.140 -2.644 9.106 1.00 0.00 H new ATOM 0 HB2 PRO A 37 51.806 -3.453 6.873 1.00 0.00 H new ATOM 0 HB3 PRO A 37 52.818 -4.609 7.715 1.00 0.00 H new ATOM 0 HG2 PRO A 37 49.780 -4.260 7.928 1.00 0.00 H new ATOM 0 HG3 PRO A 37 50.683 -5.751 7.748 1.00 0.00 H new ATOM 0 HD2 PRO A 37 49.856 -4.842 10.229 1.00 0.00 H new ATOM 0 HD3 PRO A 37 51.304 -5.811 10.036 1.00 0.00 H new ATOM 357 N ARG A 38 51.215 -0.854 9.843 1.00 0.00 N ATOM 358 CA ARG A 38 50.566 0.427 9.738 1.00 0.00 C ATOM 359 C ARG A 38 51.379 1.427 8.988 1.00 0.00 C ATOM 360 O ARG A 38 50.798 2.237 8.272 1.00 0.00 O ATOM 361 CB ARG A 38 50.172 1.092 11.067 1.00 0.00 C ATOM 362 CG ARG A 38 48.940 0.491 11.744 1.00 0.00 C ATOM 363 CD ARG A 38 48.573 1.167 13.069 1.00 0.00 C ATOM 364 NE ARG A 38 48.244 2.602 12.787 1.00 0.00 N ATOM 365 CZ ARG A 38 47.903 3.485 13.779 1.00 0.00 C ATOM 366 NH1 ARG A 38 47.761 3.088 15.079 1.00 0.00 N ATOM 367 NH2 ARG A 38 47.693 4.793 13.453 1.00 0.00 N ATOM 0 H ARG A 38 51.504 -1.100 10.790 1.00 0.00 H new ATOM 0 HA ARG A 38 49.654 0.164 9.202 1.00 0.00 H new ATOM 0 HB2 ARG A 38 51.015 1.026 11.754 1.00 0.00 H new ATOM 0 HB3 ARG A 38 49.990 2.151 10.887 1.00 0.00 H new ATOM 0 HG2 ARG A 38 48.092 0.562 11.063 1.00 0.00 H new ATOM 0 HG3 ARG A 38 49.117 -0.569 11.924 1.00 0.00 H new ATOM 0 HD2 ARG A 38 47.722 0.665 13.529 1.00 0.00 H new ATOM 0 HD3 ARG A 38 49.402 1.098 13.773 1.00 0.00 H new ATOM 0 HE ARG A 38 48.275 2.933 11.823 1.00 0.00 H new ATOM 0 HH11 ARG A 38 47.910 2.111 15.333 1.00 0.00 H new ATOM 0 HH12 ARG A 38 47.506 3.768 15.795 1.00 0.00 H new ATOM 0 HH21 ARG A 38 47.790 5.099 12.485 1.00 0.00 H new ATOM 0 HH22 ARG A 38 47.439 5.465 14.177 1.00 0.00 H new ATOM 374 N SER A 39 52.726 1.365 9.095 1.00 0.00 N ATOM 375 CA SER A 39 53.616 2.286 8.432 1.00 0.00 C ATOM 376 C SER A 39 53.552 2.141 6.934 1.00 0.00 C ATOM 377 O SER A 39 53.456 3.142 6.218 1.00 0.00 O ATOM 378 CB SER A 39 55.077 2.077 8.863 1.00 0.00 C ATOM 379 OG SER A 39 55.226 2.386 10.242 1.00 0.00 O ATOM 0 H SER A 39 53.208 0.661 9.653 1.00 0.00 H new ATOM 0 HA SER A 39 53.283 3.282 8.723 1.00 0.00 H new ATOM 0 HB2 SER A 39 55.375 1.045 8.679 1.00 0.00 H new ATOM 0 HB3 SER A 39 55.735 2.710 8.267 1.00 0.00 H new ATOM 0 HG SER A 39 56.159 2.249 10.509 1.00 0.00 H new ATOM 382 N SER A 40 53.536 0.876 6.446 1.00 0.00 N ATOM 383 CA SER A 40 53.480 0.563 5.040 1.00 0.00 C ATOM 384 C SER A 40 52.161 1.001 4.478 1.00 0.00 C ATOM 385 O SER A 40 52.113 1.611 3.406 1.00 0.00 O ATOM 386 CB SER A 40 53.612 -0.951 4.780 1.00 0.00 C ATOM 387 OG SER A 40 54.898 -1.408 5.174 1.00 0.00 O ATOM 0 H SER A 40 53.563 0.051 7.045 1.00 0.00 H new ATOM 0 HA SER A 40 54.312 1.083 4.565 1.00 0.00 H new ATOM 0 HB2 SER A 40 52.842 -1.490 5.332 1.00 0.00 H new ATOM 0 HB3 SER A 40 53.452 -1.161 3.722 1.00 0.00 H new ATOM 0 HG SER A 40 54.969 -2.371 5.006 1.00 0.00 H new ATOM 390 N VAL A 41 51.068 0.753 5.240 1.00 0.00 N ATOM 391 CA VAL A 41 49.741 1.109 4.824 1.00 0.00 C ATOM 392 C VAL A 41 49.601 2.605 4.783 1.00 0.00 C ATOM 393 O VAL A 41 49.070 3.103 3.797 1.00 0.00 O ATOM 394 CB VAL A 41 48.674 0.407 5.645 1.00 0.00 C ATOM 395 CG1 VAL A 41 47.249 0.912 5.337 1.00 0.00 C ATOM 396 CG2 VAL A 41 48.805 -1.090 5.312 1.00 0.00 C ATOM 0 H VAL A 41 51.109 0.301 6.153 1.00 0.00 H new ATOM 0 HA VAL A 41 49.578 0.749 3.808 1.00 0.00 H new ATOM 0 HB VAL A 41 48.824 0.610 6.705 1.00 0.00 H new ATOM 0 HG11 VAL A 41 46.531 0.373 5.954 1.00 0.00 H new ATOM 0 HG12 VAL A 41 47.186 1.978 5.554 1.00 0.00 H new ATOM 0 HG13 VAL A 41 47.022 0.742 4.284 1.00 0.00 H new ATOM 0 HG21 VAL A 41 48.061 -1.654 5.874 1.00 0.00 H new ATOM 0 HG22 VAL A 41 48.645 -1.241 4.244 1.00 0.00 H new ATOM 0 HG23 VAL A 41 49.803 -1.437 5.582 1.00 0.00 H new ATOM 398 N GLN A 42 50.161 3.359 5.763 1.00 0.00 N ATOM 399 CA GLN A 42 50.055 4.801 5.781 1.00 0.00 C ATOM 400 C GLN A 42 50.739 5.452 4.617 1.00 0.00 C ATOM 401 O GLN A 42 50.275 6.494 4.154 1.00 0.00 O ATOM 402 CB GLN A 42 50.453 5.481 7.110 1.00 0.00 C ATOM 403 CG GLN A 42 49.471 5.187 8.262 1.00 0.00 C ATOM 404 CD GLN A 42 48.062 5.715 7.944 1.00 0.00 C ATOM 405 OE1 GLN A 42 47.849 6.868 7.572 1.00 0.00 O ATOM 406 NE2 GLN A 42 47.053 4.811 8.062 1.00 0.00 N ATOM 0 H GLN A 42 50.688 2.970 6.545 1.00 0.00 H new ATOM 0 HA GLN A 42 48.982 4.968 5.684 1.00 0.00 H new ATOM 0 HB2 GLN A 42 51.450 5.147 7.397 1.00 0.00 H new ATOM 0 HB3 GLN A 42 50.510 6.559 6.956 1.00 0.00 H new ATOM 0 HG2 GLN A 42 49.427 4.113 8.440 1.00 0.00 H new ATOM 0 HG3 GLN A 42 49.836 5.648 9.180 1.00 0.00 H new ATOM 0 HE21 GLN A 42 47.254 3.860 8.372 1.00 0.00 H new ATOM 0 HE22 GLN A 42 46.095 5.084 7.840 1.00 0.00 H new ATOM 410 N THR A 43 51.829 4.836 4.097 1.00 0.00 N ATOM 411 CA THR A 43 52.550 5.357 2.959 1.00 0.00 C ATOM 412 C THR A 43 51.648 5.287 1.730 1.00 0.00 C ATOM 413 O THR A 43 51.598 6.236 0.945 1.00 0.00 O ATOM 414 CB THR A 43 53.840 4.591 2.729 1.00 0.00 C ATOM 415 OG1 THR A 43 54.670 4.720 3.877 1.00 0.00 O ATOM 416 CG2 THR A 43 54.608 5.156 1.515 1.00 0.00 C ATOM 0 H THR A 43 52.215 3.968 4.469 1.00 0.00 H new ATOM 0 HA THR A 43 52.824 6.394 3.151 1.00 0.00 H new ATOM 0 HB THR A 43 53.589 3.547 2.542 1.00 0.00 H new ATOM 0 HG1 THR A 43 54.279 4.217 4.622 1.00 0.00 H new ATOM 0 HG21 THR A 43 55.528 4.590 1.371 1.00 0.00 H new ATOM 0 HG22 THR A 43 53.988 5.074 0.622 1.00 0.00 H new ATOM 0 HG23 THR A 43 54.850 6.204 1.693 1.00 0.00 H new ATOM 419 N ILE A 44 50.884 4.178 1.584 1.00 0.00 N ATOM 420 CA ILE A 44 49.976 3.930 0.483 1.00 0.00 C ATOM 421 C ILE A 44 48.768 4.841 0.607 1.00 0.00 C ATOM 422 O ILE A 44 48.324 5.430 -0.380 1.00 0.00 O ATOM 423 CB ILE A 44 49.586 2.451 0.485 1.00 0.00 C ATOM 424 CG1 ILE A 44 50.834 1.603 0.149 1.00 0.00 C ATOM 425 CG2 ILE A 44 48.418 2.146 -0.475 1.00 0.00 C ATOM 426 CD1 ILE A 44 50.672 0.100 0.384 1.00 0.00 C ATOM 0 H ILE A 44 50.897 3.417 2.263 1.00 0.00 H new ATOM 0 HA ILE A 44 50.455 4.151 -0.471 1.00 0.00 H new ATOM 0 HB ILE A 44 49.225 2.190 1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 44 51.096 1.767 -0.896 1.00 0.00 H new ATOM 0 HG13 ILE A 44 51.671 1.962 0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 44 48.182 1.083 -0.434 1.00 0.00 H new ATOM 0 HG22 ILE A 44 47.543 2.724 -0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 44 48.703 2.416 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 44 51.598 -0.411 0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 44 50.443 -0.081 1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 44 49.859 -0.280 -0.235 1.00 0.00 H new ATOM 428 N VAL A 45 48.262 5.022 1.849 1.00 0.00 N ATOM 429 CA VAL A 45 47.111 5.824 2.181 1.00 0.00 C ATOM 430 C VAL A 45 47.334 7.263 1.819 1.00 0.00 C ATOM 431 O VAL A 45 46.395 7.883 1.326 1.00 0.00 O ATOM 432 CB VAL A 45 46.689 5.630 3.634 1.00 0.00 C ATOM 433 CG1 VAL A 45 45.621 6.629 4.087 1.00 0.00 C ATOM 434 CG2 VAL A 45 46.096 4.213 3.743 1.00 0.00 C ATOM 0 H VAL A 45 48.680 4.583 2.669 1.00 0.00 H new ATOM 0 HA VAL A 45 46.271 5.479 1.578 1.00 0.00 H new ATOM 0 HB VAL A 45 47.562 5.782 4.269 1.00 0.00 H new ATOM 0 HG11 VAL A 45 45.363 6.439 5.129 1.00 0.00 H new ATOM 0 HG12 VAL A 45 46.007 7.644 3.988 1.00 0.00 H new ATOM 0 HG13 VAL A 45 44.731 6.517 3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 45 45.779 4.029 4.770 1.00 0.00 H new ATOM 0 HG22 VAL A 45 45.237 4.126 3.077 1.00 0.00 H new ATOM 0 HG23 VAL A 45 46.851 3.480 3.460 1.00 0.00 H new ATOM 436 N ARG A 46 48.563 7.814 1.987 1.00 0.00 N ATOM 437 CA ARG A 46 48.827 9.195 1.641 1.00 0.00 C ATOM 438 C ARG A 46 48.642 9.424 0.163 1.00 0.00 C ATOM 439 O ARG A 46 48.071 10.442 -0.236 1.00 0.00 O ATOM 440 CB ARG A 46 50.242 9.683 1.989 1.00 0.00 C ATOM 441 CG ARG A 46 50.512 9.863 3.484 1.00 0.00 C ATOM 442 CD ARG A 46 51.788 10.665 3.768 1.00 0.00 C ATOM 443 NE ARG A 46 52.968 9.914 3.234 1.00 0.00 N ATOM 444 CZ ARG A 46 53.665 8.997 3.975 1.00 0.00 C ATOM 445 NH1 ARG A 46 53.361 8.738 5.283 1.00 0.00 N ATOM 446 NH2 ARG A 46 54.699 8.332 3.381 1.00 0.00 N ATOM 0 H ARG A 46 49.368 7.310 2.359 1.00 0.00 H new ATOM 0 HA ARG A 46 48.111 9.758 2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 46 50.965 8.973 1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 46 50.416 10.634 1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 46 49.662 10.368 3.943 1.00 0.00 H new ATOM 0 HG3 ARG A 46 50.593 8.883 3.954 1.00 0.00 H new ATOM 0 HD2 ARG A 46 51.726 11.648 3.302 1.00 0.00 H new ATOM 0 HD3 ARG A 46 51.899 10.827 4.840 1.00 0.00 H new ATOM 0 HE ARG A 46 53.266 10.093 2.275 1.00 0.00 H new ATOM 0 HH11 ARG A 46 52.594 9.235 5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 46 53.901 8.048 5.805 1.00 0.00 H new ATOM 0 HH21 ARG A 46 54.936 8.523 2.408 1.00 0.00 H new ATOM 0 HH22 ARG A 46 55.234 7.644 3.911 1.00 0.00 H new ATOM 453 N LYS A 47 49.081 8.451 -0.675 1.00 0.00 N ATOM 454 CA LYS A 47 48.961 8.523 -2.112 1.00 0.00 C ATOM 455 C LYS A 47 47.508 8.418 -2.490 1.00 0.00 C ATOM 456 O LYS A 47 47.034 9.163 -3.349 1.00 0.00 O ATOM 457 CB LYS A 47 49.771 7.422 -2.819 1.00 0.00 C ATOM 458 CG LYS A 47 51.282 7.658 -2.703 1.00 0.00 C ATOM 459 CD LYS A 47 52.156 6.600 -3.377 1.00 0.00 C ATOM 460 CE LYS A 47 53.656 6.870 -3.224 1.00 0.00 C ATOM 461 NZ LYS A 47 54.437 5.794 -3.866 1.00 0.00 N ATOM 0 H LYS A 47 49.529 7.596 -0.346 1.00 0.00 H new ATOM 0 HA LYS A 47 49.369 9.480 -2.438 1.00 0.00 H new ATOM 0 HB2 LYS A 47 49.521 6.453 -2.387 1.00 0.00 H new ATOM 0 HB3 LYS A 47 49.490 7.384 -3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 47 51.517 8.631 -3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 47 51.547 7.707 -1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 47 51.924 5.623 -2.953 1.00 0.00 H new ATOM 0 HD3 LYS A 47 51.908 6.555 -4.437 1.00 0.00 H new ATOM 0 HE2 LYS A 47 53.908 7.830 -3.674 1.00 0.00 H new ATOM 0 HE3 LYS A 47 53.915 6.936 -2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 55.453 5.989 -3.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 54.208 4.884 -3.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 54.201 5.750 -4.878 1.00 0.00 H new ATOM 466 N TYR A 48 46.760 7.518 -1.811 1.00 0.00 N ATOM 467 CA TYR A 48 45.354 7.338 -2.046 1.00 0.00 C ATOM 468 C TYR A 48 44.519 8.492 -1.580 1.00 0.00 C ATOM 469 O TYR A 48 43.426 8.684 -2.111 1.00 0.00 O ATOM 470 CB TYR A 48 44.791 5.994 -1.583 1.00 0.00 C ATOM 471 CG TYR A 48 45.134 5.019 -2.668 1.00 0.00 C ATOM 472 CD1 TYR A 48 46.197 4.125 -2.526 1.00 0.00 C ATOM 473 CD2 TYR A 48 44.376 4.984 -3.848 1.00 0.00 C ATOM 474 CE1 TYR A 48 46.512 3.218 -3.542 1.00 0.00 C ATOM 475 CE2 TYR A 48 44.685 4.080 -4.868 1.00 0.00 C ATOM 476 CZ TYR A 48 45.754 3.195 -4.713 1.00 0.00 C ATOM 477 OH TYR A 48 46.070 2.282 -5.741 1.00 0.00 O ATOM 0 H TYR A 48 47.139 6.906 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 48 45.280 7.315 -3.133 1.00 0.00 H new ATOM 0 HB2 TYR A 48 45.229 5.692 -0.632 1.00 0.00 H new ATOM 0 HB3 TYR A 48 43.713 6.051 -1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 48 46.784 4.134 -1.619 1.00 0.00 H new ATOM 0 HD2 TYR A 48 43.545 5.663 -3.969 1.00 0.00 H new ATOM 0 HE1 TYR A 48 47.341 2.536 -3.421 1.00 0.00 H new ATOM 0 HE2 TYR A 48 44.098 4.066 -5.774 1.00 0.00 H new ATOM 0 HH TYR A 48 45.443 2.398 -6.485 1.00 0.00 H new ATOM 480 N LYS A 49 45.000 9.285 -0.584 1.00 0.00 N ATOM 481 CA LYS A 49 44.300 10.459 -0.107 1.00 0.00 C ATOM 482 C LYS A 49 44.297 11.469 -1.219 1.00 0.00 C ATOM 483 O LYS A 49 43.287 12.143 -1.429 1.00 0.00 O ATOM 484 CB LYS A 49 44.900 11.150 1.134 1.00 0.00 C ATOM 485 CG LYS A 49 44.714 10.379 2.437 1.00 0.00 C ATOM 486 CD LYS A 49 45.282 11.098 3.660 1.00 0.00 C ATOM 487 CE LYS A 49 45.114 10.288 4.941 1.00 0.00 C ATOM 488 NZ LYS A 49 45.614 11.025 6.114 1.00 0.00 N ATOM 0 H LYS A 49 45.883 9.109 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 49 43.313 10.108 0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 49 45.966 11.306 0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 49 44.446 12.135 1.241 1.00 0.00 H new ATOM 0 HG2 LYS A 49 43.651 10.198 2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 49 45.193 9.404 2.344 1.00 0.00 H new ATOM 0 HD2 LYS A 49 46.340 11.302 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 49 44.785 12.061 3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 49 44.061 10.045 5.084 1.00 0.00 H new ATOM 0 HE3 LYS A 49 45.649 9.343 4.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 45.485 10.446 6.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 46.625 11.235 5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 45.086 11.915 6.216 1.00 0.00 H new ATOM 493 N HIS A 50 45.424 11.560 -1.978 1.00 0.00 N ATOM 494 CA HIS A 50 45.554 12.447 -3.109 1.00 0.00 C ATOM 495 C HIS A 50 44.584 11.993 -4.174 1.00 0.00 C ATOM 496 O HIS A 50 43.904 12.828 -4.775 1.00 0.00 O ATOM 497 CB HIS A 50 46.987 12.463 -3.703 1.00 0.00 C ATOM 498 CG HIS A 50 47.145 13.315 -4.935 1.00 0.00 C ATOM 499 ND1 HIS A 50 47.044 14.689 -4.955 1.00 0.00 N ATOM 500 CD2 HIS A 50 47.377 12.941 -6.225 1.00 0.00 C ATOM 501 CE1 HIS A 50 47.212 15.074 -6.246 1.00 0.00 C ATOM 502 NE2 HIS A 50 47.417 14.048 -7.052 1.00 0.00 N ATOM 0 H HIS A 50 46.260 11.004 -1.799 1.00 0.00 H new ATOM 0 HA HIS A 50 45.340 13.460 -2.768 1.00 0.00 H new ATOM 0 HB2 HIS A 50 47.679 12.819 -2.940 1.00 0.00 H new ATOM 0 HB3 HIS A 50 47.278 11.441 -3.944 1.00 0.00 H new ATOM 0 HD2 HIS A 50 47.511 11.921 -6.555 1.00 0.00 H new ATOM 0 HE1 HIS A 50 47.181 16.102 -6.576 1.00 0.00 H new ATOM 0 HE2 HIS A 50 47.571 14.068 -8.060 1.00 0.00 H new ATOM 504 N HIS A 51 44.467 10.656 -4.380 1.00 0.00 N ATOM 505 CA HIS A 51 43.563 10.095 -5.355 1.00 0.00 C ATOM 506 C HIS A 51 42.122 10.262 -4.963 1.00 0.00 C ATOM 507 O HIS A 51 41.257 10.319 -5.836 1.00 0.00 O ATOM 508 CB HIS A 51 43.806 8.608 -5.663 1.00 0.00 C ATOM 509 CG HIS A 51 45.016 8.374 -6.514 1.00 0.00 C ATOM 510 ND1 HIS A 51 45.138 8.831 -7.808 1.00 0.00 N ATOM 511 CD2 HIS A 51 46.174 7.712 -6.242 1.00 0.00 C ATOM 512 CE1 HIS A 51 46.355 8.428 -8.253 1.00 0.00 C ATOM 513 NE2 HIS A 51 47.019 7.746 -7.338 1.00 0.00 N ATOM 0 H HIS A 51 45.005 9.959 -3.865 1.00 0.00 H new ATOM 0 HA HIS A 51 43.777 10.668 -6.258 1.00 0.00 H new ATOM 0 HB2 HIS A 51 43.917 8.063 -4.726 1.00 0.00 H new ATOM 0 HB3 HIS A 51 42.930 8.200 -6.167 1.00 0.00 H new ATOM 0 HD2 HIS A 51 46.401 7.228 -5.303 1.00 0.00 H new ATOM 0 HE1 HIS A 51 46.736 8.640 -9.241 1.00 0.00 H new ATOM 0 HE2 HIS A 51 47.949 7.335 -7.420 1.00 0.00 H new ATOM 515 N GLY A 52 41.831 10.366 -3.642 1.00 0.00 N ATOM 516 CA GLY A 52 40.493 10.558 -3.146 1.00 0.00 C ATOM 517 C GLY A 52 40.010 11.936 -3.514 1.00 0.00 C ATOM 518 O GLY A 52 38.809 12.131 -3.716 1.00 0.00 O ATOM 0 H GLY A 52 42.538 10.316 -2.908 1.00 0.00 H new ATOM 0 HA2 GLY A 52 39.827 9.804 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 52 40.474 10.432 -2.063 1.00 0.00 H new ATOM 520 N THR A 53 40.949 12.915 -3.599 1.00 0.00 N ATOM 521 CA THR A 53 40.643 14.277 -3.951 1.00 0.00 C ATOM 522 C THR A 53 40.386 14.330 -5.442 1.00 0.00 C ATOM 523 O THR A 53 39.322 14.801 -5.853 1.00 0.00 O ATOM 524 CB THR A 53 41.796 15.196 -3.588 1.00 0.00 C ATOM 525 OG1 THR A 53 42.063 15.097 -2.196 1.00 0.00 O ATOM 526 CG2 THR A 53 41.449 16.663 -3.922 1.00 0.00 C ATOM 0 H THR A 53 41.940 12.753 -3.419 1.00 0.00 H new ATOM 0 HA THR A 53 39.764 14.612 -3.401 1.00 0.00 H new ATOM 0 HB THR A 53 42.671 14.894 -4.164 1.00 0.00 H new ATOM 0 HG1 THR A 53 42.439 14.214 -1.997 1.00 0.00 H new ATOM 0 HG21 THR A 53 42.288 17.305 -3.654 1.00 0.00 H new ATOM 0 HG22 THR A 53 41.247 16.755 -4.989 1.00 0.00 H new ATOM 0 HG23 THR A 53 40.566 16.965 -3.358 1.00 0.00 H new ATOM 529 N THR A 54 41.329 13.811 -6.274 1.00 0.00 N ATOM 530 CA THR A 54 41.163 13.822 -7.708 1.00 0.00 C ATOM 531 C THR A 54 41.849 12.589 -8.230 1.00 0.00 C ATOM 532 O THR A 54 43.081 12.508 -8.240 1.00 0.00 O ATOM 533 CB THR A 54 41.762 15.048 -8.389 1.00 0.00 C ATOM 534 OG1 THR A 54 41.201 16.236 -7.846 1.00 0.00 O ATOM 535 CG2 THR A 54 41.442 15.015 -9.901 1.00 0.00 C ATOM 0 H THR A 54 42.200 13.387 -5.954 1.00 0.00 H new ATOM 0 HA THR A 54 40.096 13.848 -7.929 1.00 0.00 H new ATOM 0 HB THR A 54 42.840 15.037 -8.227 1.00 0.00 H new ATOM 0 HG1 THR A 54 41.594 17.016 -8.290 1.00 0.00 H new ATOM 0 HG21 THR A 54 41.872 15.893 -10.383 1.00 0.00 H new ATOM 0 HG22 THR A 54 41.867 14.114 -10.343 1.00 0.00 H new ATOM 0 HG23 THR A 54 40.361 15.015 -10.044 1.00 0.00 H new