USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.57! C(o=-2.6!,f=-4.5!) USER MOD Single : A 8 LYS NZ :NH3+ -128:sc= -0.0878 (180deg=-0.319) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.466 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0751 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.0109 X(o=-0.011,f=-0.33) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= 1.43 (180deg=1.15) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -10.014 0.735 1.290 1.00 2.07 N ATOM 28 CA LYS A 2 -9.545 0.554 -0.076 1.00 1.95 C ATOM 29 C LYS A 2 -9.663 -0.909 -0.492 1.00 1.65 C ATOM 30 O LYS A 2 -10.464 -1.660 0.068 1.00 1.89 O ATOM 31 CB LYS A 2 -8.082 1.002 -0.192 1.00 2.32 C ATOM 32 CG LYS A 2 -7.875 2.502 -0.085 1.00 2.94 C ATOM 33 CD LYS A 2 -8.442 3.235 -1.290 1.00 3.78 C ATOM 34 CE LYS A 2 -8.159 4.726 -1.222 1.00 4.77 C ATOM 35 NZ LYS A 2 -8.765 5.460 -2.365 1.00 5.53 N ATOM 0 HA LYS A 2 -10.165 1.161 -0.736 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -7.501 0.511 0.589 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -7.685 0.660 -1.148 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -8.352 2.871 0.823 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -6.810 2.717 0.004 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -8.011 2.824 -2.203 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.518 3.070 -1.343 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -8.548 5.127 -0.286 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -7.082 4.891 -1.215 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -8.548 6.474 -2.281 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -8.375 5.096 -3.258 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -9.796 5.324 -2.357 1.00 5.53 H new ATOM 49 N CYS A 3 -8.869 -1.299 -1.478 1.00 1.55 N ATOM 50 CA CYS A 3 -8.812 -2.676 -1.939 1.00 1.38 C ATOM 51 C CYS A 3 -8.020 -3.539 -0.955 1.00 1.24 C ATOM 52 O CYS A 3 -7.802 -3.149 0.196 1.00 2.20 O ATOM 53 CB CYS A 3 -8.148 -2.729 -3.316 1.00 1.52 C ATOM 54 SG CYS A 3 -7.999 -1.103 -4.135 1.00 1.84 S ATOM 0 H CYS A 3 -8.245 -0.668 -1.981 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.828 -3.064 -2.006 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -7.154 -3.164 -3.212 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.722 -3.396 -3.959 1.00 1.52 H new ATOM 59 N ASN A 4 -7.587 -4.705 -1.401 1.00 0.70 N ATOM 60 CA ASN A 4 -6.796 -5.587 -0.562 1.00 0.87 C ATOM 61 C ASN A 4 -5.308 -5.356 -0.810 1.00 0.68 C ATOM 62 O ASN A 4 -4.656 -4.591 -0.096 1.00 1.02 O ATOM 63 CB ASN A 4 -7.172 -7.053 -0.822 1.00 1.25 C ATOM 64 CG ASN A 4 -6.422 -8.028 0.071 1.00 2.18 C ATOM 65 OD1 ASN A 4 -6.064 -7.707 1.201 1.00 2.90 O ATOM 66 ND2 ASN A 4 -6.192 -9.231 -0.426 1.00 2.72 N ATOM 0 H ASN A 4 -7.770 -5.063 -2.339 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.009 -5.362 0.483 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -8.244 -7.180 -0.669 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -6.968 -7.295 -1.865 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -5.702 -9.929 0.134 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -6.505 -9.461 -1.369 1.00 2.72 H new ATOM 73 N PHE A 5 -4.783 -5.966 -1.858 1.00 0.48 N ATOM 74 CA PHE A 5 -3.362 -5.888 -2.138 1.00 0.38 C ATOM 75 C PHE A 5 -3.059 -4.797 -3.151 1.00 0.34 C ATOM 76 O PHE A 5 -3.914 -4.434 -3.959 1.00 0.42 O ATOM 77 CB PHE A 5 -2.831 -7.236 -2.620 1.00 0.52 C ATOM 78 CG PHE A 5 -3.694 -7.901 -3.660 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.614 -7.521 -4.991 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.585 -8.902 -3.310 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.402 -8.127 -5.948 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.376 -9.510 -4.263 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.288 -9.133 -5.576 1.00 1.62 C ATOM 0 H PHE A 5 -5.318 -6.519 -2.527 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.853 -5.631 -1.209 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.831 -7.095 -3.030 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.734 -7.903 -1.764 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -2.926 -6.741 -5.282 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.662 -9.211 -2.278 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.331 -7.822 -6.982 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -6.068 -10.287 -3.972 1.00 1.54 H new ATOM 0 HZ PHE A 5 -5.904 -9.615 -6.321 1.00 1.62 H new ATOM 93 N LEU A 6 -1.830 -4.287 -3.089 1.00 0.36 N ATOM 94 CA LEU A 6 -1.390 -3.166 -3.917 1.00 0.46 C ATOM 95 C LEU A 6 -2.398 -2.028 -3.840 1.00 0.51 C ATOM 96 O LEU A 6 -2.773 -1.446 -4.855 1.00 0.70 O ATOM 97 CB LEU A 6 -1.182 -3.580 -5.387 1.00 0.50 C ATOM 98 CG LEU A 6 -0.044 -4.578 -5.666 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.189 -4.255 -4.842 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.493 -6.007 -5.426 1.00 0.60 C ATOM 0 H LEU A 6 -1.109 -4.641 -2.461 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.429 -2.832 -3.526 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.113 -4.013 -5.754 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -0.997 -2.679 -5.972 1.00 0.50 H new ATOM 0 HG LEU A 6 0.222 -4.482 -6.719 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.974 -4.978 -5.063 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.539 -3.253 -5.089 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.940 -4.301 -3.782 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.333 -6.687 -5.632 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.807 -6.120 -4.388 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.329 -6.241 -6.085 1.00 0.60 H new ATOM 112 N CYS A 7 -2.831 -1.711 -2.626 1.00 0.44 N ATOM 113 CA CYS A 7 -3.890 -0.725 -2.450 1.00 0.51 C ATOM 114 C CYS A 7 -3.914 -0.194 -1.016 1.00 0.51 C ATOM 115 O CYS A 7 -4.476 0.866 -0.751 1.00 0.75 O ATOM 116 CB CYS A 7 -5.248 -1.336 -2.831 1.00 0.54 C ATOM 117 SG CYS A 7 -6.586 -0.116 -3.054 1.00 1.35 S ATOM 0 H CYS A 7 -2.472 -2.115 -1.761 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.690 0.119 -3.111 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.132 -1.903 -3.755 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.544 -2.045 -2.057 1.00 0.54 H new ATOM 122 N LYS A 8 -3.284 -0.934 -0.103 1.00 0.44 N ATOM 123 CA LYS A 8 -3.184 -0.532 1.303 1.00 0.43 C ATOM 124 C LYS A 8 -2.414 -1.578 2.103 1.00 0.55 C ATOM 125 O LYS A 8 -1.823 -1.275 3.135 1.00 1.05 O ATOM 126 CB LYS A 8 -4.583 -0.329 1.913 1.00 0.47 C ATOM 127 CG LYS A 8 -4.570 0.000 3.402 1.00 0.60 C ATOM 128 CD LYS A 8 -5.895 0.590 3.869 1.00 0.84 C ATOM 129 CE LYS A 8 -7.068 -0.351 3.642 1.00 1.55 C ATOM 130 NZ LYS A 8 -6.983 -1.570 4.489 1.00 2.26 N ATOM 0 H LYS A 8 -2.831 -1.823 -0.314 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.645 0.414 1.347 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.088 0.476 1.378 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.171 -1.234 1.757 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.356 -0.905 3.971 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -3.766 0.706 3.610 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -5.827 0.830 4.930 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.078 1.526 3.341 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -7.999 0.174 3.856 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -7.100 -0.642 2.592 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -7.084 -2.415 3.892 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -6.062 -1.594 4.971 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -7.744 -1.554 5.198 1.00 2.26 H new ATOM 144 N LEU A 9 -2.415 -2.805 1.602 1.00 0.36 N ATOM 145 CA LEU A 9 -1.841 -3.938 2.321 1.00 0.54 C ATOM 146 C LEU A 9 -0.501 -4.383 1.746 1.00 0.71 C ATOM 147 O LEU A 9 0.502 -4.406 2.453 1.00 1.52 O ATOM 148 CB LEU A 9 -2.810 -5.115 2.318 1.00 0.55 C ATOM 149 CG LEU A 9 -3.911 -5.055 3.383 1.00 0.77 C ATOM 150 CD1 LEU A 9 -4.967 -4.023 3.029 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.541 -6.423 3.576 1.00 1.17 C ATOM 0 H LEU A 9 -2.810 -3.044 0.693 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.665 -3.601 3.343 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.279 -5.177 1.336 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.241 -6.034 2.458 1.00 0.55 H new ATOM 0 HG LEU A 9 -3.451 -4.749 4.323 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.733 -4.006 3.804 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.504 -3.039 2.954 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.423 -4.282 2.074 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.320 -6.361 4.336 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -4.977 -6.759 2.635 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -3.778 -7.133 3.896 1.00 1.17 H new ATOM 163 N LYS A 10 -0.485 -4.795 0.482 1.00 0.46 N ATOM 164 CA LYS A 10 0.762 -5.232 -0.133 1.00 0.57 C ATOM 165 C LYS A 10 1.650 -4.047 -0.509 1.00 0.77 C ATOM 166 O LYS A 10 2.864 -4.180 -0.571 1.00 1.83 O ATOM 167 CB LYS A 10 0.488 -6.114 -1.350 1.00 0.67 C ATOM 168 CG LYS A 10 1.748 -6.679 -1.967 1.00 1.07 C ATOM 169 CD LYS A 10 1.473 -7.893 -2.839 1.00 1.20 C ATOM 170 CE LYS A 10 0.799 -9.009 -2.056 1.00 1.11 C ATOM 171 NZ LYS A 10 0.850 -10.304 -2.783 1.00 1.42 N ATOM 0 H LYS A 10 -1.304 -4.835 -0.125 1.00 0.46 H new ATOM 0 HA LYS A 10 1.302 -5.825 0.606 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.166 -6.935 -1.057 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.048 -5.532 -2.100 1.00 0.67 H new ATOM 0 HG2 LYS A 10 2.233 -5.908 -2.565 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.445 -6.954 -1.175 1.00 1.07 H new ATOM 0 HD2 LYS A 10 0.839 -7.603 -3.677 1.00 1.20 H new ATOM 0 HD3 LYS A 10 2.410 -8.258 -3.260 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.285 -9.117 -1.087 1.00 1.11 H new ATOM 0 HE3 LYS A 10 -0.240 -8.741 -1.863 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.380 -11.039 -2.217 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 0.364 -10.208 -3.697 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.842 -10.573 -2.945 1.00 1.42 H new ATOM 185 N GLU A 11 1.021 -2.902 -0.756 1.00 0.65 N ATOM 186 CA GLU A 11 1.723 -1.638 -1.052 1.00 0.62 C ATOM 187 C GLU A 11 2.254 -1.611 -2.486 1.00 0.73 C ATOM 188 O GLU A 11 2.722 -2.619 -3.005 1.00 1.08 O ATOM 189 CB GLU A 11 2.858 -1.399 -0.038 1.00 1.17 C ATOM 190 CG GLU A 11 3.607 -0.083 -0.195 1.00 2.19 C ATOM 191 CD GLU A 11 4.764 -0.132 -1.185 1.00 3.07 C ATOM 192 OE1 GLU A 11 5.034 -1.204 -1.778 1.00 3.65 O ATOM 193 OE2 GLU A 11 5.385 0.924 -1.399 1.00 3.61 O ATOM 0 H GLU A 11 0.005 -2.815 -0.759 1.00 0.65 H new ATOM 0 HA GLU A 11 1.001 -0.827 -0.958 1.00 0.62 H new ATOM 0 HB2 GLU A 11 2.439 -1.441 0.967 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.574 -2.217 -0.120 1.00 1.17 H new ATOM 0 HG2 GLU A 11 2.903 0.686 -0.515 1.00 2.19 H new ATOM 0 HG3 GLU A 11 3.991 0.221 0.779 1.00 2.19 H new ATOM 200 N LYS A 12 2.181 -0.440 -3.115 1.00 0.81 N ATOM 201 CA LYS A 12 2.550 -0.299 -4.523 1.00 1.17 C ATOM 202 C LYS A 12 3.422 0.937 -4.769 1.00 1.32 C ATOM 203 O LYS A 12 3.564 1.381 -5.909 1.00 2.11 O ATOM 204 CB LYS A 12 1.274 -0.185 -5.350 1.00 1.38 C ATOM 205 CG LYS A 12 0.434 1.017 -4.949 1.00 1.40 C ATOM 206 CD LYS A 12 -0.975 0.946 -5.500 1.00 1.23 C ATOM 207 CE LYS A 12 -1.001 1.013 -7.019 1.00 1.45 C ATOM 208 NZ LYS A 12 -2.374 0.825 -7.557 1.00 1.86 N ATOM 0 H LYS A 12 1.870 0.425 -2.673 1.00 0.81 H new ATOM 0 HA LYS A 12 3.130 -1.175 -4.813 1.00 1.17 H new ATOM 0 HB2 LYS A 12 1.533 -0.109 -6.406 1.00 1.38 H new ATOM 0 HB3 LYS A 12 0.684 -1.094 -5.232 1.00 1.38 H new ATOM 0 HG2 LYS A 12 0.393 1.082 -3.862 1.00 1.40 H new ATOM 0 HG3 LYS A 12 0.915 1.928 -5.305 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -1.446 0.020 -5.171 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -1.565 1.766 -5.092 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.611 1.977 -7.347 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -0.342 0.247 -7.428 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -2.350 0.877 -8.595 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -2.737 -0.105 -7.265 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -2.997 1.571 -7.187 1.00 1.86 H new ATOM 222 N LEU A 13 4.010 1.471 -3.698 1.00 1.21 N ATOM 223 CA LEU A 13 4.742 2.741 -3.746 1.00 1.25 C ATOM 224 C LEU A 13 3.898 3.844 -4.365 1.00 1.08 C ATOM 225 O LEU A 13 4.283 4.447 -5.363 1.00 1.49 O ATOM 226 CB LEU A 13 6.065 2.602 -4.509 1.00 1.56 C ATOM 227 CG LEU A 13 7.254 2.106 -3.681 1.00 1.95 C ATOM 228 CD1 LEU A 13 8.490 1.964 -4.554 1.00 2.30 C ATOM 229 CD2 LEU A 13 7.534 3.059 -2.528 1.00 2.53 C ATOM 0 H LEU A 13 3.994 1.038 -2.774 1.00 1.21 H new ATOM 0 HA LEU A 13 4.968 3.014 -2.715 1.00 1.25 H new ATOM 0 HB2 LEU A 13 5.913 1.916 -5.342 1.00 1.56 H new ATOM 0 HB3 LEU A 13 6.321 3.571 -4.937 1.00 1.56 H new ATOM 0 HG LEU A 13 7.002 1.127 -3.273 1.00 1.95 H new ATOM 0 HD11 LEU A 13 9.325 1.611 -3.948 1.00 2.30 H new ATOM 0 HD12 LEU A 13 8.292 1.248 -5.352 1.00 2.30 H new ATOM 0 HD13 LEU A 13 8.741 2.931 -4.989 1.00 2.30 H new ATOM 0 HD21 LEU A 13 8.382 2.691 -1.950 1.00 2.53 H new ATOM 0 HD22 LEU A 13 7.765 4.049 -2.922 1.00 2.53 H new ATOM 0 HD23 LEU A 13 6.656 3.120 -1.885 1.00 2.53 H new ATOM 241 N ARG A 14 2.745 4.108 -3.766 1.00 0.85 N ATOM 242 CA ARG A 14 1.852 5.128 -4.287 1.00 0.78 C ATOM 243 C ARG A 14 2.157 6.485 -3.662 1.00 0.70 C ATOM 244 O ARG A 14 2.759 7.343 -4.302 1.00 1.17 O ATOM 245 CB ARG A 14 0.389 4.748 -4.047 1.00 0.82 C ATOM 246 CG ARG A 14 -0.602 5.648 -4.773 1.00 1.09 C ATOM 247 CD ARG A 14 -0.365 5.637 -6.277 1.00 1.35 C ATOM 248 NE ARG A 14 -1.333 6.456 -7.001 1.00 1.91 N ATOM 249 CZ ARG A 14 -1.065 7.080 -8.150 1.00 2.53 C ATOM 250 NH1 ARG A 14 0.146 6.992 -8.694 1.00 2.74 N ATOM 251 NH2 ARG A 14 -2.007 7.794 -8.754 1.00 3.29 N ATOM 0 H ARG A 14 2.410 3.634 -2.927 1.00 0.85 H new ATOM 0 HA ARG A 14 2.016 5.198 -5.362 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.233 3.718 -4.367 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.184 4.784 -2.977 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.619 5.317 -4.561 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.513 6.667 -4.397 1.00 1.09 H new ATOM 0 HD2 ARG A 14 0.641 6.000 -6.486 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.416 4.611 -6.642 1.00 1.35 H new ATOM 0 HE ARG A 14 -2.268 6.557 -6.606 1.00 1.91 H new ATOM 0 HH11 ARG A 14 0.874 6.446 -8.233 1.00 2.74 H new ATOM 0 HH12 ARG A 14 0.347 7.470 -9.572 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -2.936 7.866 -8.340 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -1.801 8.271 -9.632 1.00 3.29 H new ATOM 265 N THR A 15 1.744 6.683 -2.414 1.00 0.64 N ATOM 266 CA THR A 15 1.976 7.948 -1.739 1.00 0.80 C ATOM 267 C THR A 15 1.925 7.787 -0.216 1.00 0.76 C ATOM 268 O THR A 15 2.900 8.082 0.474 1.00 1.63 O ATOM 269 CB THR A 15 0.938 9.011 -2.154 1.00 1.58 C ATOM 270 OG1 THR A 15 0.692 8.953 -3.567 1.00 2.32 O ATOM 271 CG2 THR A 15 1.429 10.400 -1.792 1.00 2.42 C ATOM 0 H THR A 15 1.250 5.987 -1.856 1.00 0.64 H new ATOM 0 HA THR A 15 2.971 8.278 -2.038 1.00 0.80 H new ATOM 0 HB THR A 15 0.012 8.802 -1.619 1.00 1.58 H new ATOM 0 HG1 THR A 15 0.030 9.633 -3.812 1.00 2.32 H new ATOM 0 HG21 THR A 15 0.685 11.138 -2.091 1.00 2.42 H new ATOM 0 HG22 THR A 15 1.588 10.461 -0.715 1.00 2.42 H new ATOM 0 HG23 THR A 15 2.368 10.600 -2.309 1.00 2.42 H new ATOM 279 N VAL A 16 0.795 7.293 0.301 1.00 0.50 N ATOM 280 CA VAL A 16 0.549 7.285 1.749 1.00 0.96 C ATOM 281 C VAL A 16 -0.319 6.097 2.170 1.00 0.62 C ATOM 282 O VAL A 16 0.178 5.149 2.770 1.00 0.69 O ATOM 283 CB VAL A 16 -0.140 8.587 2.243 1.00 1.80 C ATOM 284 CG1 VAL A 16 -0.369 8.540 3.747 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.668 9.821 1.881 1.00 2.46 C ATOM 0 H VAL A 16 0.039 6.895 -0.257 1.00 0.50 H new ATOM 0 HA VAL A 16 1.534 7.207 2.208 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.104 8.653 1.738 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -0.852 9.462 4.070 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.007 7.691 3.992 1.00 2.68 H new ATOM 0 HG13 VAL A 16 0.588 8.434 4.258 1.00 2.68 H new ATOM 0 HG21 VAL A 16 0.154 10.711 2.243 1.00 2.46 H new ATOM 0 HG22 VAL A 16 1.654 9.758 2.342 1.00 2.46 H new ATOM 0 HG23 VAL A 16 0.777 9.880 0.798 1.00 2.46 H new ATOM 295 N ILE A 17 -1.614 6.151 1.857 1.00 0.54 N ATOM 296 CA ILE A 17 -2.555 5.133 2.324 1.00 0.52 C ATOM 297 C ILE A 17 -2.488 3.891 1.443 1.00 0.50 C ATOM 298 O ILE A 17 -2.493 2.762 1.940 1.00 0.63 O ATOM 299 CB ILE A 17 -4.008 5.690 2.403 1.00 0.87 C ATOM 300 CG1 ILE A 17 -4.983 4.670 3.024 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.504 6.140 1.033 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.478 3.588 2.075 1.00 0.96 C ATOM 0 H ILE A 17 -2.033 6.884 1.285 1.00 0.54 H new ATOM 0 HA ILE A 17 -2.262 4.848 3.335 1.00 0.52 H new ATOM 0 HB ILE A 17 -3.978 6.560 3.059 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -4.492 4.191 3.871 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -5.845 5.208 3.418 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.520 6.523 1.122 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.852 6.925 0.650 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.494 5.293 0.346 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.157 2.921 2.606 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -6.003 4.050 1.239 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -4.629 3.017 1.700 1.00 0.96 H new ATOM 314 N THR A 18 -2.387 4.098 0.139 1.00 0.57 N ATOM 315 CA THR A 18 -2.259 3.005 -0.800 1.00 0.73 C ATOM 316 C THR A 18 -0.897 2.340 -0.615 1.00 0.85 C ATOM 317 O THR A 18 -0.610 1.276 -1.169 1.00 1.38 O ATOM 318 CB THR A 18 -2.398 3.531 -2.235 1.00 0.92 C ATOM 319 OG1 THR A 18 -3.260 4.678 -2.243 1.00 1.01 O ATOM 320 CG2 THR A 18 -2.972 2.476 -3.154 1.00 1.26 C ATOM 0 H THR A 18 -2.392 5.023 -0.291 1.00 0.57 H new ATOM 0 HA THR A 18 -3.046 2.273 -0.618 1.00 0.73 H new ATOM 0 HB THR A 18 -1.405 3.800 -2.594 1.00 0.92 H new ATOM 0 HG1 THR A 18 -3.347 5.015 -3.159 1.00 1.01 H new ATOM 0 HG21 THR A 18 -3.058 2.880 -4.163 1.00 1.26 H new ATOM 0 HG22 THR A 18 -2.314 1.607 -3.166 1.00 1.26 H new ATOM 0 HG23 THR A 18 -3.958 2.180 -2.797 1.00 1.26 H new ATOM 328 N SER A 19 -0.070 3.006 0.175 1.00 0.55 N ATOM 329 CA SER A 19 1.237 2.519 0.538 1.00 0.65 C ATOM 330 C SER A 19 1.372 2.469 2.067 1.00 0.57 C ATOM 331 O SER A 19 2.440 2.729 2.613 1.00 0.68 O ATOM 332 CB SER A 19 2.283 3.458 -0.067 1.00 0.82 C ATOM 333 OG SER A 19 2.322 4.695 0.618 1.00 1.58 O ATOM 0 H SER A 19 -0.298 3.912 0.584 1.00 0.55 H new ATOM 0 HA SER A 19 1.386 1.509 0.155 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.265 2.986 -0.026 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.055 3.630 -1.119 1.00 0.82 H new ATOM 0 HG SER A 19 3.000 5.273 0.210 1.00 1.58 H new ATOM 339 N HIS A 20 0.271 2.174 2.756 1.00 0.50 N ATOM 340 CA HIS A 20 0.265 2.164 4.219 1.00 0.48 C ATOM 341 C HIS A 20 0.974 0.923 4.749 1.00 0.47 C ATOM 342 O HIS A 20 2.089 1.006 5.269 1.00 0.71 O ATOM 343 CB HIS A 20 -1.170 2.230 4.755 1.00 0.51 C ATOM 344 CG HIS A 20 -1.261 2.281 6.253 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.139 1.505 6.982 1.00 1.51 N ATOM 346 CD2 HIS A 20 -0.588 3.029 7.160 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.000 1.774 8.267 1.00 1.65 C ATOM 348 NE2 HIS A 20 -1.067 2.694 8.400 1.00 1.62 N ATOM 0 H HIS A 20 -0.625 1.940 2.328 1.00 0.50 H new ATOM 0 HA HIS A 20 0.803 3.045 4.568 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.661 3.111 4.341 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.721 1.360 4.397 1.00 0.51 H new ATOM 0 HD2 HIS A 20 0.183 3.755 6.946 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -2.557 1.317 9.072 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -0.751 3.093 9.284 1.00 1.62 H new ATOM 357 N ILE A 21 0.323 -0.219 4.617 1.00 0.43 N ATOM 358 CA ILE A 21 0.922 -1.480 5.000 1.00 0.57 C ATOM 359 C ILE A 21 1.711 -2.002 3.812 1.00 0.70 C ATOM 360 O ILE A 21 1.374 -1.702 2.667 1.00 1.77 O ATOM 361 CB ILE A 21 -0.145 -2.508 5.429 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.092 -1.885 6.458 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.507 -3.761 6.002 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.274 -2.762 6.800 1.00 2.22 C ATOM 0 H ILE A 21 -0.624 -0.296 4.246 1.00 0.43 H new ATOM 0 HA ILE A 21 1.576 -1.325 5.858 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.718 -2.796 4.548 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -0.534 -1.670 7.369 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.456 -0.932 6.074 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.266 -4.471 6.297 1.00 1.22 H new ATOM 0 HG22 ILE A 21 1.148 -4.216 5.246 1.00 1.22 H new ATOM 0 HG23 ILE A 21 1.106 -3.494 6.873 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -2.901 -2.257 7.534 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -2.855 -2.957 5.899 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -1.919 -3.706 7.214 1.00 2.22 H new ATOM 376 N ASP A 22 2.747 -2.774 4.077 1.00 0.64 N ATOM 377 CA ASP A 22 3.699 -3.129 3.039 1.00 0.61 C ATOM 378 C ASP A 22 4.157 -4.576 3.198 1.00 0.59 C ATOM 379 O ASP A 22 4.253 -5.082 4.318 1.00 0.70 O ATOM 380 CB ASP A 22 4.900 -2.188 3.156 1.00 0.83 C ATOM 381 CG ASP A 22 5.856 -2.246 1.994 1.00 1.46 C ATOM 382 OD1 ASP A 22 6.346 -3.337 1.678 1.00 1.93 O ATOM 383 OD2 ASP A 22 6.069 -1.213 1.356 1.00 2.12 O ATOM 0 H ASP A 22 2.952 -3.166 4.996 1.00 0.64 H new ATOM 0 HA ASP A 22 3.229 -3.032 2.060 1.00 0.61 H new ATOM 0 HB2 ASP A 22 4.536 -1.166 3.259 1.00 0.83 H new ATOM 0 HB3 ASP A 22 5.444 -2.426 4.070 1.00 0.83 H new ATOM 388 N LYS A 23 4.439 -5.232 2.077 1.00 0.60 N ATOM 389 CA LYS A 23 4.934 -6.612 2.089 1.00 0.70 C ATOM 390 C LYS A 23 6.405 -6.715 2.513 1.00 0.74 C ATOM 391 O LYS A 23 6.904 -7.817 2.740 1.00 1.03 O ATOM 392 CB LYS A 23 4.743 -7.292 0.717 1.00 0.89 C ATOM 393 CG LYS A 23 4.779 -6.355 -0.490 1.00 1.00 C ATOM 394 CD LYS A 23 6.084 -5.584 -0.617 1.00 1.32 C ATOM 395 CE LYS A 23 5.824 -4.104 -0.872 1.00 1.39 C ATOM 396 NZ LYS A 23 5.227 -3.835 -2.203 1.00 1.96 N ATOM 0 H LYS A 23 4.334 -4.832 1.144 1.00 0.60 H new ATOM 0 HA LYS A 23 4.336 -7.134 2.836 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.520 -8.046 0.593 1.00 0.89 H new ATOM 0 HB3 LYS A 23 3.787 -7.816 0.720 1.00 0.89 H new ATOM 0 HG2 LYS A 23 4.620 -6.937 -1.398 1.00 1.00 H new ATOM 0 HG3 LYS A 23 3.953 -5.647 -0.416 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.670 -5.702 0.295 1.00 1.32 H new ATOM 0 HD3 LYS A 23 6.677 -5.998 -1.433 1.00 1.32 H new ATOM 0 HE2 LYS A 23 5.159 -3.720 -0.099 1.00 1.39 H new ATOM 0 HE3 LYS A 23 6.763 -3.557 -0.785 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 5.323 -2.824 -2.429 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 5.719 -4.399 -2.925 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 4.220 -4.093 -2.190 1.00 1.96 H new ATOM 410 N VAL A 24 7.101 -5.585 2.622 1.00 0.82 N ATOM 411 CA VAL A 24 8.526 -5.610 2.970 1.00 1.06 C ATOM 412 C VAL A 24 8.951 -4.342 3.720 1.00 1.27 C ATOM 413 O VAL A 24 10.026 -4.287 4.317 1.00 2.02 O ATOM 414 CB VAL A 24 9.409 -5.791 1.708 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.368 -4.555 0.821 1.00 2.33 C ATOM 416 CG2 VAL A 24 10.841 -6.136 2.088 1.00 2.70 C ATOM 0 H VAL A 24 6.712 -4.653 2.478 1.00 0.82 H new ATOM 0 HA VAL A 24 8.673 -6.465 3.630 1.00 1.06 H new ATOM 0 HB VAL A 24 8.999 -6.624 1.137 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.997 -4.715 -0.055 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.342 -4.370 0.502 1.00 2.33 H new ATOM 0 HG13 VAL A 24 9.735 -3.694 1.380 1.00 2.33 H new ATOM 0 HG21 VAL A 24 11.438 -6.257 1.184 1.00 2.70 H new ATOM 0 HG22 VAL A 24 11.260 -5.333 2.695 1.00 2.70 H new ATOM 0 HG23 VAL A 24 10.852 -7.065 2.658 1.00 2.70 H new ATOM 426 N LEU A 25 8.080 -3.339 3.666 1.00 1.55 N ATOM 427 CA LEU A 25 8.269 -2.042 4.313 1.00 2.24 C ATOM 428 C LEU A 25 9.195 -1.157 3.481 1.00 1.74 C ATOM 429 O LEU A 25 10.315 -0.846 3.887 1.00 1.88 O ATOM 430 CB LEU A 25 8.783 -2.189 5.752 1.00 3.36 C ATOM 431 CG LEU A 25 8.796 -0.899 6.576 1.00 4.37 C ATOM 432 CD1 LEU A 25 7.387 -0.346 6.723 1.00 4.95 C ATOM 433 CD2 LEU A 25 9.415 -1.149 7.940 1.00 5.09 C ATOM 0 H LEU A 25 7.198 -3.406 3.157 1.00 1.55 H new ATOM 0 HA LEU A 25 7.294 -1.557 4.373 1.00 2.24 H new ATOM 0 HB2 LEU A 25 8.165 -2.924 6.268 1.00 3.36 H new ATOM 0 HB3 LEU A 25 9.796 -2.590 5.719 1.00 3.36 H new ATOM 0 HG LEU A 25 9.402 -0.160 6.052 1.00 4.37 H new ATOM 0 HD11 LEU A 25 7.416 0.571 7.312 1.00 4.95 H new ATOM 0 HD12 LEU A 25 6.976 -0.131 5.737 1.00 4.95 H new ATOM 0 HD13 LEU A 25 6.758 -1.081 7.226 1.00 4.95 H new ATOM 0 HD21 LEU A 25 9.417 -0.222 8.514 1.00 5.09 H new ATOM 0 HD22 LEU A 25 8.834 -1.903 8.471 1.00 5.09 H new ATOM 0 HD23 LEU A 25 10.439 -1.501 7.816 1.00 5.09 H new ATOM 445 N ARG A 26 8.718 -0.762 2.303 1.00 1.41 N ATOM 446 CA ARG A 26 9.455 0.148 1.436 1.00 1.51 C ATOM 447 C ARG A 26 8.689 1.463 1.141 1.00 1.64 C ATOM 448 O ARG A 26 9.142 2.231 0.288 1.00 2.00 O ATOM 449 CB ARG A 26 9.684 -0.553 0.102 1.00 1.83 C ATOM 450 CG ARG A 26 8.393 -0.642 -0.691 1.00 1.85 C ATOM 451 CD ARG A 26 8.317 -1.873 -1.558 1.00 1.63 C ATOM 452 NE ARG A 26 8.928 -1.684 -2.866 1.00 1.93 N ATOM 453 CZ ARG A 26 8.230 -1.455 -3.975 1.00 2.37 C ATOM 454 NH1 ARG A 26 6.919 -1.228 -3.906 1.00 2.64 N ATOM 455 NH2 ARG A 26 8.851 -1.405 -5.148 1.00 2.82 N ATOM 0 H ARG A 26 7.818 -1.061 1.927 1.00 1.41 H new ATOM 0 HA ARG A 26 10.382 0.406 1.949 1.00 1.51 H new ATOM 0 HB2 ARG A 26 10.433 -0.010 -0.475 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.079 -1.554 0.276 1.00 1.83 H new ATOM 0 HG2 ARG A 26 7.549 -0.637 -0.002 1.00 1.85 H new ATOM 0 HG3 ARG A 26 8.297 0.244 -1.319 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.810 -2.701 -1.049 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.272 -2.156 -1.688 1.00 1.63 H new ATOM 0 HE ARG A 26 9.945 -1.730 -2.936 1.00 1.93 H new ATOM 0 HH11 ARG A 26 6.448 -1.229 -3.001 1.00 2.64 H new ATOM 0 HH12 ARG A 26 6.386 -1.053 -4.758 1.00 2.64 H new ATOM 0 HH21 ARG A 26 9.861 -1.542 -5.197 1.00 2.82 H new ATOM 0 HH22 ARG A 26 8.318 -1.230 -6.000 1.00 2.82 H new