USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 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+ -166:sc= -2.3! (180deg=-3.15!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= -0.456 (180deg=-0.495) USER MOD Single : A 12 LYS NZ :NH3+ -176:sc= 1.2 (180deg=1.18) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -34:sc= 0.0961 USER MOD Single : A 19 SER OG : rot 64:sc= 0.31 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -9.738 -0.024 3.432 1.00 2.07 N ATOM 28 CA LYS A 2 -8.713 -0.970 3.019 1.00 1.95 C ATOM 29 C LYS A 2 -9.174 -1.692 1.765 1.00 1.65 C ATOM 30 O LYS A 2 -10.374 -1.780 1.499 1.00 1.89 O ATOM 31 CB LYS A 2 -8.391 -1.993 4.113 1.00 2.32 C ATOM 32 CG LYS A 2 -7.954 -1.386 5.441 1.00 2.94 C ATOM 33 CD LYS A 2 -9.124 -1.177 6.397 1.00 3.78 C ATOM 34 CE LYS A 2 -9.567 -2.474 7.076 1.00 4.77 C ATOM 35 NZ LYS A 2 -10.130 -3.472 6.126 1.00 5.53 N ATOM 0 HA LYS A 2 -7.801 -0.407 2.822 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -9.272 -2.612 4.284 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -7.602 -2.654 3.753 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -7.217 -2.037 5.910 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -7.463 -0.430 5.257 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -8.841 -0.451 7.159 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.965 -0.752 5.849 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -8.715 -2.915 7.593 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -10.315 -2.242 7.834 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -10.623 -4.218 6.658 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -10.801 -3.002 5.486 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -9.360 -3.895 5.570 1.00 5.53 H new ATOM 49 N CYS A 3 -8.230 -2.202 0.996 1.00 1.55 N ATOM 50 CA CYS A 3 -8.547 -2.864 -0.257 1.00 1.38 C ATOM 51 C CYS A 3 -7.742 -4.150 -0.396 1.00 1.24 C ATOM 52 O CYS A 3 -6.991 -4.525 0.507 1.00 2.20 O ATOM 53 CB CYS A 3 -8.264 -1.921 -1.427 1.00 1.52 C ATOM 54 SG CYS A 3 -7.705 -0.260 -0.921 1.00 1.84 S ATOM 0 H CYS A 3 -7.235 -2.171 1.217 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.606 -3.124 -0.264 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -7.504 -2.370 -2.067 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -9.168 -1.822 -2.028 1.00 1.52 H new ATOM 59 N ASN A 4 -7.870 -4.799 -1.543 1.00 0.70 N ATOM 60 CA ASN A 4 -7.316 -6.134 -1.743 1.00 0.87 C ATOM 61 C ASN A 4 -5.875 -6.057 -2.207 1.00 0.68 C ATOM 62 O ASN A 4 -5.552 -6.448 -3.330 1.00 1.02 O ATOM 63 CB ASN A 4 -8.146 -6.919 -2.762 1.00 1.25 C ATOM 64 CG ASN A 4 -9.568 -7.158 -2.303 1.00 2.18 C ATOM 65 OD1 ASN A 4 -9.862 -8.154 -1.641 1.00 2.90 O ATOM 66 ND2 ASN A 4 -10.467 -6.260 -2.666 1.00 2.72 N ATOM 0 H ASN A 4 -8.356 -4.421 -2.356 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.349 -6.654 -0.785 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -8.161 -6.376 -3.707 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -7.665 -7.878 -2.953 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -11.444 -6.379 -2.398 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -10.184 -5.448 -3.214 1.00 2.72 H new ATOM 73 N PHE A 5 -5.016 -5.571 -1.313 1.00 0.48 N ATOM 74 CA PHE A 5 -3.610 -5.368 -1.587 1.00 0.38 C ATOM 75 C PHE A 5 -3.396 -4.408 -2.756 1.00 0.34 C ATOM 76 O PHE A 5 -4.342 -4.019 -3.441 1.00 0.42 O ATOM 77 CB PHE A 5 -2.916 -6.700 -1.846 1.00 0.52 C ATOM 78 CG PHE A 5 -3.203 -7.756 -0.816 1.00 0.80 C ATOM 79 CD1 PHE A 5 -2.459 -7.824 0.350 1.00 1.16 C ATOM 80 CD2 PHE A 5 -4.212 -8.680 -1.016 1.00 1.02 C ATOM 81 CE1 PHE A 5 -2.716 -8.794 1.295 1.00 1.54 C ATOM 82 CE2 PHE A 5 -4.476 -9.654 -0.072 1.00 1.41 C ATOM 83 CZ PHE A 5 -3.739 -9.704 1.087 1.00 1.62 C ATOM 0 H PHE A 5 -5.289 -5.306 -0.367 1.00 0.48 H new ATOM 0 HA PHE A 5 -3.164 -4.911 -0.704 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -3.220 -7.071 -2.825 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -1.840 -6.534 -1.889 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -1.668 -7.109 0.521 1.00 1.16 H new ATOM 0 HD2 PHE A 5 -4.801 -8.640 -1.921 1.00 1.02 H new ATOM 0 HE1 PHE A 5 -2.121 -8.844 2.195 1.00 1.54 H new ATOM 0 HE2 PHE A 5 -5.261 -10.375 -0.245 1.00 1.41 H new ATOM 0 HZ PHE A 5 -3.957 -10.452 1.835 1.00 1.62 H new ATOM 93 N LEU A 6 -2.142 -4.008 -2.949 1.00 0.36 N ATOM 94 CA LEU A 6 -1.763 -3.059 -3.997 1.00 0.46 C ATOM 95 C LEU A 6 -2.665 -1.833 -3.948 1.00 0.51 C ATOM 96 O LEU A 6 -3.039 -1.274 -4.976 1.00 0.70 O ATOM 97 CB LEU A 6 -1.817 -3.707 -5.389 1.00 0.50 C ATOM 98 CG LEU A 6 -0.902 -4.924 -5.604 1.00 0.54 C ATOM 99 CD1 LEU A 6 0.487 -4.690 -5.024 1.00 0.65 C ATOM 100 CD2 LEU A 6 -1.522 -6.187 -5.031 1.00 0.60 C ATOM 0 H LEU A 6 -1.357 -4.332 -2.383 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.734 -2.751 -3.814 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.845 -4.011 -5.586 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.561 -2.950 -6.130 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.793 -5.060 -6.680 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.106 -5.571 -5.195 1.00 0.65 H new ATOM 0 HD12 LEU A 6 0.943 -3.827 -5.509 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.407 -4.504 -3.953 1.00 0.65 H new ATOM 0 HD21 LEU A 6 -0.851 -7.030 -5.199 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -1.684 -6.059 -3.961 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -2.476 -6.379 -5.522 1.00 0.60 H new ATOM 112 N CYS A 7 -2.998 -1.417 -2.733 1.00 0.44 N ATOM 113 CA CYS A 7 -3.963 -0.345 -2.537 1.00 0.51 C ATOM 114 C CYS A 7 -3.842 0.240 -1.135 1.00 0.51 C ATOM 115 O CYS A 7 -4.088 1.426 -0.930 1.00 0.75 O ATOM 116 CB CYS A 7 -5.389 -0.855 -2.788 1.00 0.54 C ATOM 117 SG CYS A 7 -6.681 0.406 -2.538 1.00 1.35 S ATOM 0 H CYS A 7 -2.615 -1.805 -1.871 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.747 0.446 -3.255 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.455 -1.231 -3.809 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.585 -1.698 -2.125 1.00 0.54 H new ATOM 122 N LYS A 8 -3.449 -0.597 -0.178 1.00 0.44 N ATOM 123 CA LYS A 8 -3.210 -0.158 1.191 1.00 0.43 C ATOM 124 C LYS A 8 -2.432 -1.233 1.934 1.00 0.55 C ATOM 125 O LYS A 8 -1.538 -0.944 2.730 1.00 1.05 O ATOM 126 CB LYS A 8 -4.532 0.135 1.907 1.00 0.47 C ATOM 127 CG LYS A 8 -4.347 0.707 3.301 1.00 0.60 C ATOM 128 CD LYS A 8 -5.651 1.224 3.876 1.00 0.84 C ATOM 129 CE LYS A 8 -5.414 1.971 5.177 1.00 1.55 C ATOM 130 NZ LYS A 8 -6.658 2.591 5.699 1.00 2.26 N ATOM 0 H LYS A 8 -3.288 -1.593 -0.330 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.628 0.764 1.172 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.113 0.836 1.308 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.113 -0.785 1.974 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -3.940 -0.062 3.958 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -3.618 1.517 3.268 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.133 1.885 3.156 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.332 0.391 4.050 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -5.012 1.284 5.921 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -4.663 2.745 5.019 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -6.451 3.090 6.587 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -7.029 3.267 5.001 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -7.367 1.851 5.875 1.00 2.26 H new ATOM 144 N LEU A 9 -2.794 -2.477 1.651 1.00 0.36 N ATOM 145 CA LEU A 9 -2.117 -3.636 2.215 1.00 0.54 C ATOM 146 C LEU A 9 -0.778 -3.862 1.520 1.00 0.71 C ATOM 147 O LEU A 9 0.258 -3.466 2.033 1.00 1.52 O ATOM 148 CB LEU A 9 -3.003 -4.880 2.101 1.00 0.55 C ATOM 149 CG LEU A 9 -4.126 -5.001 3.143 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.128 -3.864 3.014 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.830 -6.341 3.007 1.00 1.17 C ATOM 0 H LEU A 9 -3.564 -2.711 1.025 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.926 -3.447 3.271 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.452 -4.893 1.108 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.368 -5.763 2.175 1.00 0.55 H new ATOM 0 HG LEU A 9 -3.672 -4.937 4.132 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.909 -3.980 3.766 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.619 -2.912 3.164 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.575 -3.884 2.020 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.623 -6.413 3.751 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.260 -6.426 2.009 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -4.112 -7.146 3.163 1.00 1.17 H new ATOM 163 N LYS A 10 -0.794 -4.496 0.351 1.00 0.46 N ATOM 164 CA LYS A 10 0.417 -4.585 -0.461 1.00 0.57 C ATOM 165 C LYS A 10 0.549 -3.288 -1.256 1.00 0.77 C ATOM 166 O LYS A 10 -0.416 -2.521 -1.332 1.00 1.83 O ATOM 167 CB LYS A 10 0.339 -5.807 -1.379 1.00 0.67 C ATOM 168 CG LYS A 10 1.683 -6.311 -1.875 1.00 1.07 C ATOM 169 CD LYS A 10 1.740 -7.833 -1.833 1.00 1.20 C ATOM 170 CE LYS A 10 0.685 -8.476 -2.726 1.00 1.11 C ATOM 171 NZ LYS A 10 1.048 -8.405 -4.169 1.00 1.42 N ATOM 0 H LYS A 10 -1.615 -4.948 -0.050 1.00 0.46 H new ATOM 0 HA LYS A 10 1.299 -4.709 0.167 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.163 -6.614 -0.846 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.282 -5.559 -2.240 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.853 -5.964 -2.894 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.481 -5.896 -1.260 1.00 1.07 H new ATOM 0 HD2 LYS A 10 2.730 -8.166 -2.146 1.00 1.20 H new ATOM 0 HD3 LYS A 10 1.599 -8.172 -0.806 1.00 1.20 H new ATOM 0 HE2 LYS A 10 0.554 -9.519 -2.437 1.00 1.11 H new ATOM 0 HE3 LYS A 10 -0.272 -7.979 -2.569 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.240 -8.714 -4.746 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 1.296 -7.426 -4.417 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.862 -9.026 -4.353 1.00 1.42 H new ATOM 185 N GLU A 11 1.706 -3.028 -1.850 1.00 0.65 N ATOM 186 CA GLU A 11 1.944 -1.721 -2.454 1.00 0.62 C ATOM 187 C GLU A 11 2.309 -1.801 -3.929 1.00 0.73 C ATOM 188 O GLU A 11 2.683 -2.853 -4.445 1.00 1.08 O ATOM 189 CB GLU A 11 3.043 -0.985 -1.696 1.00 1.17 C ATOM 190 CG GLU A 11 4.411 -1.636 -1.801 1.00 2.19 C ATOM 191 CD GLU A 11 5.146 -1.296 -3.084 1.00 3.07 C ATOM 192 OE1 GLU A 11 5.098 -0.125 -3.513 1.00 3.61 O ATOM 193 OE2 GLU A 11 5.787 -2.195 -3.665 1.00 3.65 O ATOM 0 H GLU A 11 2.480 -3.688 -1.927 1.00 0.65 H new ATOM 0 HA GLU A 11 1.004 -1.173 -2.385 1.00 0.62 H new ATOM 0 HB2 GLU A 11 3.108 0.036 -2.073 1.00 1.17 H new ATOM 0 HB3 GLU A 11 2.763 -0.920 -0.645 1.00 1.17 H new ATOM 0 HG2 GLU A 11 5.018 -1.326 -0.951 1.00 2.19 H new ATOM 0 HG3 GLU A 11 4.296 -2.718 -1.733 1.00 2.19 H new ATOM 200 N LYS A 12 2.233 -0.650 -4.577 1.00 0.81 N ATOM 201 CA LYS A 12 2.599 -0.499 -5.976 1.00 1.17 C ATOM 202 C LYS A 12 3.036 0.939 -6.231 1.00 1.32 C ATOM 203 O LYS A 12 2.839 1.473 -7.319 1.00 2.11 O ATOM 204 CB LYS A 12 1.428 -0.900 -6.893 1.00 1.38 C ATOM 205 CG LYS A 12 0.041 -0.510 -6.374 1.00 1.40 C ATOM 206 CD LYS A 12 -0.182 0.998 -6.337 1.00 1.23 C ATOM 207 CE LYS A 12 -0.184 1.606 -7.733 1.00 1.45 C ATOM 208 NZ LYS A 12 -0.287 3.087 -7.692 1.00 1.86 N ATOM 0 H LYS A 12 1.912 0.215 -4.142 1.00 0.81 H new ATOM 0 HA LYS A 12 3.432 -1.164 -6.205 1.00 1.17 H new ATOM 0 HB2 LYS A 12 1.577 -0.441 -7.870 1.00 1.38 H new ATOM 0 HB3 LYS A 12 1.454 -1.980 -7.041 1.00 1.38 H new ATOM 0 HG2 LYS A 12 -0.719 -0.968 -7.007 1.00 1.40 H new ATOM 0 HG3 LYS A 12 -0.092 -0.916 -5.371 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -1.131 1.213 -5.846 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.599 1.466 -5.738 1.00 1.23 H new ATOM 0 HE2 LYS A 12 0.729 1.320 -8.255 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -1.018 1.200 -8.305 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -0.353 3.457 -8.662 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -1.136 3.361 -7.158 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 0.556 3.481 -7.228 1.00 1.86 H new ATOM 222 N LEU A 13 3.656 1.527 -5.201 1.00 1.21 N ATOM 223 CA LEU A 13 3.999 2.958 -5.135 1.00 1.25 C ATOM 224 C LEU A 13 2.752 3.847 -5.228 1.00 1.08 C ATOM 225 O LEU A 13 1.836 3.598 -6.015 1.00 1.49 O ATOM 226 CB LEU A 13 5.076 3.352 -6.181 1.00 1.56 C ATOM 227 CG LEU A 13 4.612 3.635 -7.620 1.00 1.95 C ATOM 228 CD1 LEU A 13 4.149 5.078 -7.779 1.00 2.30 C ATOM 229 CD2 LEU A 13 5.731 3.331 -8.604 1.00 2.53 C ATOM 0 H LEU A 13 3.941 1.011 -4.369 1.00 1.21 H new ATOM 0 HA LEU A 13 4.442 3.132 -4.154 1.00 1.25 H new ATOM 0 HB2 LEU A 13 5.589 4.241 -5.814 1.00 1.56 H new ATOM 0 HB3 LEU A 13 5.814 2.551 -6.219 1.00 1.56 H new ATOM 0 HG LEU A 13 3.764 2.984 -7.833 1.00 1.95 H new ATOM 0 HD11 LEU A 13 3.828 5.246 -8.807 1.00 2.30 H new ATOM 0 HD12 LEU A 13 3.316 5.269 -7.103 1.00 2.30 H new ATOM 0 HD13 LEU A 13 4.972 5.752 -7.541 1.00 2.30 H new ATOM 0 HD21 LEU A 13 5.389 3.536 -9.619 1.00 2.53 H new ATOM 0 HD22 LEU A 13 6.594 3.958 -8.379 1.00 2.53 H new ATOM 0 HD23 LEU A 13 6.013 2.281 -8.521 1.00 2.53 H new ATOM 241 N ARG A 14 2.712 4.883 -4.397 1.00 0.85 N ATOM 242 CA ARG A 14 1.591 5.812 -4.393 1.00 0.78 C ATOM 243 C ARG A 14 1.932 7.071 -3.600 1.00 0.70 C ATOM 244 O ARG A 14 2.302 8.083 -4.185 1.00 1.17 O ATOM 245 CB ARG A 14 0.331 5.153 -3.827 1.00 0.82 C ATOM 246 CG ARG A 14 -0.933 5.985 -3.995 1.00 1.09 C ATOM 247 CD ARG A 14 -1.183 6.347 -5.451 1.00 1.35 C ATOM 248 NE ARG A 14 -2.491 6.966 -5.645 1.00 1.91 N ATOM 249 CZ ARG A 14 -2.724 7.993 -6.461 1.00 2.53 C ATOM 250 NH1 ARG A 14 -1.729 8.545 -7.149 1.00 2.74 N ATOM 251 NH2 ARG A 14 -3.957 8.468 -6.591 1.00 3.29 N ATOM 0 H ARG A 14 3.443 5.099 -3.719 1.00 0.85 H new ATOM 0 HA ARG A 14 1.393 6.096 -5.426 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.187 4.189 -4.316 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.483 4.953 -2.766 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.787 5.430 -3.607 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.849 6.897 -3.403 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -0.405 7.029 -5.793 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -1.112 5.449 -6.065 1.00 1.35 H new ATOM 0 HE ARG A 14 -3.279 6.587 -5.121 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -0.780 8.182 -7.054 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -1.914 9.331 -7.772 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -4.724 8.047 -6.067 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -4.137 9.254 -7.215 1.00 3.29 H new ATOM 265 N THR A 15 1.832 7.005 -2.270 1.00 0.64 N ATOM 266 CA THR A 15 2.060 8.190 -1.451 1.00 0.80 C ATOM 267 C THR A 15 1.959 7.889 0.050 1.00 0.76 C ATOM 268 O THR A 15 2.880 8.198 0.805 1.00 1.63 O ATOM 269 CB THR A 15 1.078 9.327 -1.847 1.00 1.58 C ATOM 270 OG1 THR A 15 1.444 10.561 -1.218 1.00 2.32 O ATOM 271 CG2 THR A 15 -0.369 8.999 -1.496 1.00 2.42 C ATOM 0 H THR A 15 1.599 6.160 -1.749 1.00 0.64 H new ATOM 0 HA THR A 15 3.080 8.521 -1.644 1.00 0.80 H new ATOM 0 HB THR A 15 1.150 9.427 -2.930 1.00 1.58 H new ATOM 0 HG1 THR A 15 0.813 11.263 -1.483 1.00 2.32 H new ATOM 0 HG21 THR A 15 -1.012 9.827 -1.794 1.00 2.42 H new ATOM 0 HG22 THR A 15 -0.675 8.094 -2.022 1.00 2.42 H new ATOM 0 HG23 THR A 15 -0.456 8.841 -0.421 1.00 2.42 H new ATOM 279 N VAL A 16 0.874 7.226 0.454 1.00 0.50 N ATOM 280 CA VAL A 16 0.523 7.046 1.870 1.00 0.96 C ATOM 281 C VAL A 16 -0.528 5.946 2.003 1.00 0.62 C ATOM 282 O VAL A 16 -0.321 4.970 2.713 1.00 0.69 O ATOM 283 CB VAL A 16 -0.046 8.334 2.538 1.00 1.80 C ATOM 284 CG1 VAL A 16 -0.603 8.014 3.918 1.00 2.68 C ATOM 285 CG2 VAL A 16 1.003 9.428 2.666 1.00 2.46 C ATOM 0 H VAL A 16 0.210 6.797 -0.191 1.00 0.50 H new ATOM 0 HA VAL A 16 1.451 6.786 2.380 1.00 0.96 H new ATOM 0 HB VAL A 16 -0.841 8.700 1.889 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -0.997 8.924 4.371 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.403 7.279 3.826 1.00 2.68 H new ATOM 0 HG13 VAL A 16 0.191 7.610 4.546 1.00 2.68 H new ATOM 0 HG21 VAL A 16 0.559 10.305 3.137 1.00 2.46 H new ATOM 0 HG22 VAL A 16 1.831 9.068 3.277 1.00 2.46 H new ATOM 0 HG23 VAL A 16 1.372 9.696 1.676 1.00 2.46 H new ATOM 295 N ILE A 17 -1.657 6.124 1.311 1.00 0.54 N ATOM 296 CA ILE A 17 -2.749 5.150 1.343 1.00 0.52 C ATOM 297 C ILE A 17 -2.269 3.761 0.920 1.00 0.50 C ATOM 298 O ILE A 17 -2.344 2.814 1.699 1.00 0.63 O ATOM 299 CB ILE A 17 -3.954 5.604 0.466 1.00 0.87 C ATOM 300 CG1 ILE A 17 -4.975 4.472 0.283 1.00 1.03 C ATOM 301 CG2 ILE A 17 -3.491 6.117 -0.892 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.516 3.908 1.579 1.00 0.96 C ATOM 0 H ILE A 17 -1.838 6.936 0.721 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.093 5.092 2.376 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.442 6.423 0.995 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.808 4.842 -0.315 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -4.509 3.666 -0.284 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -4.356 6.426 -1.479 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -2.825 6.969 -0.752 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -2.960 5.324 -1.419 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.230 3.114 1.360 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -4.695 3.504 2.171 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -6.014 4.699 2.140 1.00 0.96 H new ATOM 314 N THR A 18 -1.768 3.642 -0.297 1.00 0.57 N ATOM 315 CA THR A 18 -1.252 2.376 -0.771 1.00 0.73 C ATOM 316 C THR A 18 0.021 2.014 -0.020 1.00 0.85 C ATOM 317 O THR A 18 0.228 0.863 0.361 1.00 1.38 O ATOM 318 CB THR A 18 -0.981 2.429 -2.280 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.161 2.880 -2.962 1.00 1.01 O ATOM 320 CG2 THR A 18 -0.568 1.067 -2.808 1.00 1.26 C ATOM 0 H THR A 18 -1.709 4.405 -0.971 1.00 0.57 H new ATOM 0 HA THR A 18 -2.003 1.608 -0.585 1.00 0.73 H new ATOM 0 HB THR A 18 -0.162 3.125 -2.461 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.956 2.554 -2.491 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.382 1.133 -3.880 1.00 1.26 H new ATOM 0 HG22 THR A 18 0.340 0.741 -2.302 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.365 0.348 -2.622 1.00 1.26 H new ATOM 328 N SER A 19 0.853 3.015 0.211 1.00 0.55 N ATOM 329 CA SER A 19 2.087 2.826 0.955 1.00 0.65 C ATOM 330 C SER A 19 1.833 2.884 2.470 1.00 0.57 C ATOM 331 O SER A 19 2.573 3.542 3.210 1.00 0.68 O ATOM 332 CB SER A 19 3.077 3.916 0.536 1.00 0.82 C ATOM 333 OG SER A 19 2.753 5.157 1.122 1.00 1.58 O ATOM 0 H SER A 19 0.696 3.971 -0.107 1.00 0.55 H new ATOM 0 HA SER A 19 2.498 1.842 0.731 1.00 0.65 H new ATOM 0 HB2 SER A 19 4.086 3.626 0.829 1.00 0.82 H new ATOM 0 HB3 SER A 19 3.076 4.013 -0.550 1.00 0.82 H new ATOM 0 HG SER A 19 2.836 5.090 2.096 1.00 1.58 H new ATOM 339 N HIS A 20 0.785 2.210 2.935 1.00 0.50 N ATOM 340 CA HIS A 20 0.395 2.307 4.339 1.00 0.48 C ATOM 341 C HIS A 20 1.080 1.233 5.173 1.00 0.47 C ATOM 342 O HIS A 20 2.072 1.506 5.849 1.00 0.71 O ATOM 343 CB HIS A 20 -1.124 2.223 4.506 1.00 0.51 C ATOM 344 CG HIS A 20 -1.592 2.677 5.854 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.199 1.844 6.770 1.00 1.51 N ATOM 346 CD2 HIS A 20 -1.536 3.895 6.440 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.493 2.530 7.859 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.101 3.778 7.685 1.00 1.62 N ATOM 0 H HIS A 20 0.197 1.598 2.369 1.00 0.50 H new ATOM 0 HA HIS A 20 0.720 3.283 4.699 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.602 2.831 3.738 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.445 1.194 4.344 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -1.123 4.794 6.007 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -2.973 2.136 8.743 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -2.202 4.532 8.365 1.00 1.62 H new ATOM 357 N ILE A 21 0.553 0.014 5.140 1.00 0.43 N ATOM 358 CA ILE A 21 1.191 -1.083 5.849 1.00 0.57 C ATOM 359 C ILE A 21 2.237 -1.711 4.943 1.00 0.70 C ATOM 360 O ILE A 21 3.290 -2.165 5.406 1.00 1.77 O ATOM 361 CB ILE A 21 0.180 -2.145 6.355 1.00 0.75 C ATOM 362 CG1 ILE A 21 0.908 -3.253 7.124 1.00 1.53 C ATOM 363 CG2 ILE A 21 -0.628 -2.729 5.208 1.00 1.22 C ATOM 364 CD1 ILE A 21 -0.015 -4.299 7.712 1.00 2.22 C ATOM 0 H ILE A 21 -0.300 -0.235 4.638 1.00 0.43 H new ATOM 0 HA ILE A 21 1.666 -0.678 6.743 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.516 -1.651 7.033 1.00 0.75 H new ATOM 0 HG12 ILE A 21 1.616 -3.742 6.454 1.00 1.53 H new ATOM 0 HG13 ILE A 21 1.489 -2.802 7.928 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -1.327 -3.470 5.596 1.00 1.22 H new ATOM 0 HG22 ILE A 21 -1.182 -1.933 4.711 1.00 1.22 H new ATOM 0 HG23 ILE A 21 0.045 -3.204 4.494 1.00 1.22 H new ATOM 0 HD11 ILE A 21 0.574 -5.048 8.240 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -0.707 -3.824 8.408 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -0.578 -4.779 6.911 1.00 2.22 H new ATOM 376 N ASP A 22 1.932 -1.703 3.642 1.00 0.64 N ATOM 377 CA ASP A 22 2.895 -2.037 2.597 1.00 0.61 C ATOM 378 C ASP A 22 3.287 -3.508 2.656 1.00 0.59 C ATOM 379 O ASP A 22 2.885 -4.232 3.566 1.00 0.70 O ATOM 380 CB ASP A 22 4.140 -1.165 2.758 1.00 0.83 C ATOM 381 CG ASP A 22 4.902 -0.967 1.474 1.00 1.46 C ATOM 382 OD1 ASP A 22 5.728 -1.831 1.157 1.00 1.93 O ATOM 383 OD2 ASP A 22 4.657 0.040 0.768 1.00 2.12 O ATOM 0 H ASP A 22 1.007 -1.463 3.286 1.00 0.64 H new ATOM 0 HA ASP A 22 2.431 -1.850 1.629 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.845 -0.192 3.150 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.800 -1.620 3.497 1.00 0.83 H new ATOM 388 N LYS A 23 4.048 -3.962 1.674 1.00 0.60 N ATOM 389 CA LYS A 23 4.677 -5.267 1.774 1.00 0.70 C ATOM 390 C LYS A 23 5.961 -5.168 2.598 1.00 0.74 C ATOM 391 O LYS A 23 6.405 -6.154 3.186 1.00 1.03 O ATOM 392 CB LYS A 23 4.930 -5.871 0.386 1.00 0.89 C ATOM 393 CG LYS A 23 5.443 -4.889 -0.656 1.00 1.00 C ATOM 394 CD LYS A 23 6.944 -4.687 -0.572 1.00 1.32 C ATOM 395 CE LYS A 23 7.440 -3.780 -1.683 1.00 1.39 C ATOM 396 NZ LYS A 23 8.893 -3.960 -1.942 1.00 1.96 N ATOM 0 H LYS A 23 4.243 -3.455 0.811 1.00 0.60 H new ATOM 0 HA LYS A 23 3.997 -5.945 2.291 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.651 -6.683 0.485 1.00 0.89 H new ATOM 0 HB3 LYS A 23 4.002 -6.312 0.023 1.00 0.89 H new ATOM 0 HG2 LYS A 23 5.183 -5.251 -1.651 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.942 -3.930 -0.525 1.00 1.00 H new ATOM 0 HD2 LYS A 23 7.202 -4.256 0.395 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.447 -5.652 -0.635 1.00 1.32 H new ATOM 0 HE2 LYS A 23 6.881 -3.986 -2.596 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.245 -2.741 -1.417 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 9.191 -3.322 -2.708 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 9.429 -3.739 -1.079 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 9.076 -4.945 -2.221 1.00 1.96 H new ATOM 410 N VAL A 24 6.536 -3.961 2.647 1.00 0.82 N ATOM 411 CA VAL A 24 7.696 -3.667 3.495 1.00 1.06 C ATOM 412 C VAL A 24 8.188 -2.233 3.237 1.00 1.27 C ATOM 413 O VAL A 24 9.304 -2.003 2.770 1.00 2.02 O ATOM 414 CB VAL A 24 8.854 -4.699 3.324 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.403 -4.731 1.902 1.00 2.33 C ATOM 416 CG2 VAL A 24 9.968 -4.441 4.334 1.00 2.70 C ATOM 0 H VAL A 24 6.211 -3.163 2.101 1.00 0.82 H new ATOM 0 HA VAL A 24 7.368 -3.753 4.531 1.00 1.06 H new ATOM 0 HB VAL A 24 8.430 -5.684 3.520 1.00 1.63 H new ATOM 0 HG11 VAL A 24 10.206 -5.465 1.838 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.606 -5.004 1.210 1.00 2.33 H new ATOM 0 HG13 VAL A 24 9.790 -3.747 1.639 1.00 2.33 H new ATOM 0 HG21 VAL A 24 10.763 -5.174 4.194 1.00 2.70 H new ATOM 0 HG22 VAL A 24 10.368 -3.438 4.186 1.00 2.70 H new ATOM 0 HG23 VAL A 24 9.570 -4.527 5.345 1.00 2.70 H new ATOM 426 N LEU A 25 7.295 -1.283 3.572 1.00 1.55 N ATOM 427 CA LEU A 25 7.517 0.175 3.466 1.00 2.24 C ATOM 428 C LEU A 25 8.551 0.570 2.409 1.00 1.74 C ATOM 429 O LEU A 25 9.512 1.287 2.693 1.00 1.88 O ATOM 430 CB LEU A 25 7.833 0.833 4.841 1.00 3.36 C ATOM 431 CG LEU A 25 8.753 0.095 5.846 1.00 4.37 C ATOM 432 CD1 LEU A 25 8.091 -1.160 6.397 1.00 4.95 C ATOM 433 CD2 LEU A 25 10.110 -0.234 5.241 1.00 5.09 C ATOM 0 H LEU A 25 6.370 -1.514 3.935 1.00 1.55 H new ATOM 0 HA LEU A 25 6.564 0.575 3.120 1.00 2.24 H new ATOM 0 HB2 LEU A 25 8.281 1.807 4.642 1.00 3.36 H new ATOM 0 HB3 LEU A 25 6.882 1.016 5.342 1.00 3.36 H new ATOM 0 HG LEU A 25 8.919 0.781 6.677 1.00 4.37 H new ATOM 0 HD11 LEU A 25 8.767 -1.650 7.098 1.00 4.95 H new ATOM 0 HD12 LEU A 25 7.169 -0.889 6.911 1.00 4.95 H new ATOM 0 HD13 LEU A 25 7.863 -1.841 5.577 1.00 4.95 H new ATOM 0 HD21 LEU A 25 10.722 -0.751 5.980 1.00 5.09 H new ATOM 0 HD22 LEU A 25 9.974 -0.875 4.370 1.00 5.09 H new ATOM 0 HD23 LEU A 25 10.607 0.688 4.939 1.00 5.09 H new ATOM 445 N ARG A 26 8.317 0.134 1.178 1.00 1.41 N ATOM 446 CA ARG A 26 9.260 0.346 0.095 1.00 1.51 C ATOM 447 C ARG A 26 9.040 1.686 -0.618 1.00 1.64 C ATOM 448 O ARG A 26 9.984 2.465 -0.754 1.00 2.00 O ATOM 449 CB ARG A 26 9.185 -0.829 -0.888 1.00 1.83 C ATOM 450 CG ARG A 26 9.686 -0.519 -2.291 1.00 1.85 C ATOM 451 CD ARG A 26 8.520 -0.314 -3.247 1.00 1.63 C ATOM 452 NE ARG A 26 8.953 0.164 -4.558 1.00 1.93 N ATOM 453 CZ ARG A 26 8.175 0.188 -5.641 1.00 2.37 C ATOM 454 NH1 ARG A 26 6.909 -0.200 -5.577 1.00 2.64 N ATOM 455 NH2 ARG A 26 8.663 0.628 -6.791 1.00 2.82 N ATOM 0 H ARG A 26 7.474 -0.372 0.906 1.00 1.41 H new ATOM 0 HA ARG A 26 10.261 0.392 0.523 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.765 -1.659 -0.485 1.00 1.83 H new ATOM 0 HB3 ARG A 26 8.150 -1.165 -0.953 1.00 1.83 H new ATOM 0 HG2 ARG A 26 10.307 0.376 -2.271 1.00 1.85 H new ATOM 0 HG3 ARG A 26 10.315 -1.335 -2.646 1.00 1.85 H new ATOM 0 HD2 ARG A 26 7.981 -1.254 -3.366 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.821 0.402 -2.815 1.00 1.63 H new ATOM 0 HE ARG A 26 9.911 0.501 -4.651 1.00 1.93 H new ATOM 0 HH11 ARG A 26 6.518 -0.522 -4.691 1.00 2.64 H new ATOM 0 HH12 ARG A 26 6.325 -0.176 -6.413 1.00 2.64 H new ATOM 0 HH21 ARG A 26 9.630 0.947 -6.846 1.00 2.82 H new ATOM 0 HH22 ARG A 26 8.071 0.648 -7.622 1.00 2.82 H new