USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 192 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 42 ASN : amide:sc= 1.18 K(o=0.95,f=-0.2) USER MOD Set 1.2: A 46 ASN : amide:sc= -0.228! K(o=0.95!,f=-0.2) USER MOD Set 2.1: A 34 CYS SG : rot -32:sc= 0.865 USER MOD Set 2.2: A 37 CYS SG : rot 89:sc= 0.612 USER MOD Set 2.3: A 50 HIS : no HD1:sc= 0.034 K(o=0.091,f=-1.3) USER MOD Set 2.4: A 54 HIS : no HE2:sc= -1.42! X(o=0.091!,f=0.48) USER MOD Single : A 36 HIS : no HD1:sc=-0.00466 X(o=-0.0047,f=-0.18) USER MOD Single : A 39 LYS NZ :NH3+ -157:sc= -0.186 (180deg=-0.801) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -146:sc= 0.282 (180deg=-0.171) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 34 -1.554 5.516 2.297 1.00 1.69 N ATOM 79 CA CYS A 34 -0.735 6.089 1.240 1.00 1.29 C ATOM 80 C CYS A 34 -0.714 7.619 1.300 1.00 1.25 C ATOM 81 O CYS A 34 -1.708 8.274 0.995 1.00 1.64 O ATOM 82 CB CYS A 34 -1.268 5.622 -0.108 1.00 1.30 C ATOM 83 SG CYS A 34 -0.991 3.868 -0.423 1.00 1.39 S ATOM 0 HA CYS A 34 0.291 5.748 1.376 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -2.337 5.827 -0.158 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.794 6.204 -0.898 1.00 1.30 H new ATOM 0 HG CYS A 34 0.111 3.492 0.155 1.00 1.39 H new ATOM 88 N PRO A 35 0.426 8.194 1.715 1.00 1.27 N ATOM 89 CA PRO A 35 0.626 9.644 1.768 1.00 1.57 C ATOM 90 C PRO A 35 0.900 10.249 0.387 1.00 1.54 C ATOM 91 O PRO A 35 0.078 11.002 -0.139 1.00 1.89 O ATOM 92 CB PRO A 35 1.849 9.815 2.687 1.00 2.10 C ATOM 93 CG PRO A 35 2.148 8.449 3.219 1.00 2.23 C ATOM 94 CD PRO A 35 1.606 7.485 2.208 1.00 1.55 C ATOM 0 HA PRO A 35 -0.264 10.159 2.130 1.00 1.57 H new ATOM 0 HB2 PRO A 35 2.700 10.216 2.136 1.00 2.10 H new ATOM 0 HB3 PRO A 35 1.636 10.513 3.497 1.00 2.10 H new ATOM 0 HG2 PRO A 35 3.220 8.309 3.356 1.00 2.23 H new ATOM 0 HG3 PRO A 35 1.680 8.298 4.192 1.00 2.23 H new ATOM 0 HD2 PRO A 35 2.323 7.283 1.412 1.00 1.55 H new ATOM 0 HD3 PRO A 35 1.348 6.526 2.656 1.00 1.55 H new ATOM 102 N HIS A 36 2.055 9.926 -0.201 1.00 1.67 N ATOM 103 CA HIS A 36 2.405 10.480 -1.510 1.00 2.05 C ATOM 104 C HIS A 36 2.136 9.463 -2.622 1.00 1.57 C ATOM 105 O HIS A 36 1.915 9.832 -3.777 1.00 1.95 O ATOM 106 CB HIS A 36 3.873 10.966 -1.544 1.00 2.81 C ATOM 107 CG HIS A 36 4.886 9.955 -2.016 1.00 3.37 C ATOM 108 ND1 HIS A 36 5.237 9.809 -3.341 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.627 9.046 -1.335 1.00 3.98 C ATOM 110 CE1 HIS A 36 6.141 8.855 -3.454 1.00 4.68 C ATOM 111 NE2 HIS A 36 6.396 8.378 -2.254 1.00 4.73 N ATOM 0 H HIS A 36 2.751 9.297 0.199 1.00 1.67 H new ATOM 0 HA HIS A 36 1.769 11.348 -1.684 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.932 11.841 -2.191 1.00 2.81 H new ATOM 0 HB3 HIS A 36 4.152 11.292 -0.542 1.00 2.81 H new ATOM 0 HD2 HIS A 36 5.614 8.879 -0.268 1.00 3.98 H new ATOM 0 HE1 HIS A 36 6.595 8.522 -4.375 1.00 4.68 H new ATOM 0 HE2 HIS A 36 7.058 7.632 -2.042 1.00 4.73 H new ATOM 120 N CYS A 37 2.165 8.186 -2.265 1.00 0.99 N ATOM 121 CA CYS A 37 1.886 7.115 -3.211 1.00 0.65 C ATOM 122 C CYS A 37 0.380 6.953 -3.378 1.00 0.71 C ATOM 123 O CYS A 37 -0.220 6.047 -2.813 1.00 1.17 O ATOM 124 CB CYS A 37 2.528 5.821 -2.714 1.00 0.87 C ATOM 125 SG CYS A 37 2.317 5.547 -0.941 1.00 1.15 S ATOM 0 H CYS A 37 2.380 7.866 -1.321 1.00 0.99 H new ATOM 0 HA CYS A 37 2.310 7.360 -4.185 1.00 0.65 H new ATOM 0 HB2 CYS A 37 2.098 4.979 -3.257 1.00 0.87 H new ATOM 0 HB3 CYS A 37 3.593 5.840 -2.946 1.00 0.87 H new ATOM 0 HG CYS A 37 1.214 4.891 -0.731 1.00 1.15 H new ATOM 130 N ASP A 38 -0.206 7.835 -4.175 1.00 0.86 N ATOM 131 CA ASP A 38 -1.659 7.989 -4.252 1.00 1.39 C ATOM 132 C ASP A 38 -2.345 6.773 -4.877 1.00 1.35 C ATOM 133 O ASP A 38 -3.550 6.584 -4.711 1.00 1.67 O ATOM 134 CB ASP A 38 -1.995 9.245 -5.059 1.00 1.93 C ATOM 135 CG ASP A 38 -3.408 9.741 -4.826 1.00 2.68 C ATOM 136 OD1 ASP A 38 -3.625 10.541 -3.895 1.00 3.24 O ATOM 137 OD2 ASP A 38 -4.316 9.316 -5.573 1.00 3.17 O ATOM 0 H ASP A 38 0.309 8.466 -4.788 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.034 8.081 -3.233 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -1.291 10.036 -4.799 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -1.860 9.035 -6.120 1.00 1.93 H new ATOM 142 N LYS A 39 -1.576 5.946 -5.581 1.00 1.12 N ATOM 143 CA LYS A 39 -2.135 4.796 -6.291 1.00 1.22 C ATOM 144 C LYS A 39 -2.934 3.877 -5.367 1.00 1.24 C ATOM 145 O LYS A 39 -2.440 3.421 -4.337 1.00 1.35 O ATOM 146 CB LYS A 39 -1.045 3.978 -6.980 1.00 1.34 C ATOM 147 CG LYS A 39 -0.450 4.635 -8.211 1.00 1.42 C ATOM 148 CD LYS A 39 0.804 5.423 -7.889 1.00 1.58 C ATOM 149 CE LYS A 39 1.501 5.878 -9.160 1.00 2.13 C ATOM 150 NZ LYS A 39 1.796 4.738 -10.076 1.00 2.64 N ATOM 0 H LYS A 39 -0.566 6.049 -5.676 1.00 1.12 H new ATOM 0 HA LYS A 39 -2.809 5.208 -7.042 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -0.246 3.785 -6.264 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.459 3.011 -7.264 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.217 3.870 -8.952 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -1.189 5.299 -8.660 1.00 1.42 H new ATOM 0 HD2 LYS A 39 0.547 6.290 -7.280 1.00 1.58 H new ATOM 0 HD3 LYS A 39 1.483 4.808 -7.298 1.00 1.58 H new ATOM 0 HE2 LYS A 39 0.874 6.605 -9.677 1.00 2.13 H new ATOM 0 HE3 LYS A 39 2.431 6.385 -8.902 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 2.579 4.996 -10.710 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 2.064 3.903 -9.516 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 0.951 4.519 -10.641 1.00 2.64 H new ATOM 164 N LYS A 40 -4.170 3.610 -5.765 1.00 1.35 N ATOM 165 CA LYS A 40 -5.034 2.684 -5.050 1.00 1.51 C ATOM 166 C LYS A 40 -4.942 1.302 -5.686 1.00 1.39 C ATOM 167 O LYS A 40 -5.154 1.148 -6.891 1.00 1.52 O ATOM 168 CB LYS A 40 -6.487 3.163 -5.090 1.00 1.95 C ATOM 169 CG LYS A 40 -6.718 4.520 -4.445 1.00 2.36 C ATOM 170 CD LYS A 40 -8.165 4.966 -4.594 1.00 2.82 C ATOM 171 CE LYS A 40 -8.540 5.168 -6.055 1.00 3.15 C ATOM 172 NZ LYS A 40 -9.949 5.609 -6.211 1.00 3.47 N ATOM 0 H LYS A 40 -4.600 4.028 -6.590 1.00 1.35 H new ATOM 0 HA LYS A 40 -4.706 2.636 -4.011 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -6.814 3.208 -6.129 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -7.114 2.425 -4.590 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -6.458 4.471 -3.388 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -6.059 5.259 -4.902 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -8.824 4.221 -4.148 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -8.318 5.896 -4.046 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -7.877 5.909 -6.501 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -8.389 4.236 -6.600 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -10.164 5.735 -7.221 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -10.584 4.890 -5.809 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -10.088 6.511 -5.713 1.00 3.47 H new ATOM 186 N PHE A 41 -4.629 0.305 -4.883 1.00 1.36 N ATOM 187 CA PHE A 41 -4.529 -1.059 -5.369 1.00 1.38 C ATOM 188 C PHE A 41 -5.557 -1.939 -4.678 1.00 1.23 C ATOM 189 O PHE A 41 -6.240 -1.495 -3.753 1.00 1.33 O ATOM 190 CB PHE A 41 -3.124 -1.614 -5.133 1.00 1.59 C ATOM 191 CG PHE A 41 -2.061 -0.939 -5.950 1.00 1.50 C ATOM 192 CD1 PHE A 41 -1.825 -1.328 -7.258 1.00 1.78 C ATOM 193 CD2 PHE A 41 -1.302 0.084 -5.411 1.00 1.77 C ATOM 194 CE1 PHE A 41 -0.850 -0.707 -8.012 1.00 2.12 C ATOM 195 CE2 PHE A 41 -0.324 0.710 -6.161 1.00 2.08 C ATOM 196 CZ PHE A 41 -0.091 0.305 -7.461 1.00 2.17 C ATOM 0 H PHE A 41 -4.439 0.413 -3.887 1.00 1.36 H new ATOM 0 HA PHE A 41 -4.726 -1.056 -6.441 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.876 -1.513 -4.076 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -3.122 -2.680 -5.360 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -2.410 -2.125 -7.692 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -1.476 0.397 -4.392 1.00 1.77 H new ATOM 0 HE1 PHE A 41 -0.681 -1.013 -9.034 1.00 2.12 H new ATOM 0 HE2 PHE A 41 0.256 1.513 -5.732 1.00 2.08 H new ATOM 0 HZ PHE A 41 0.684 0.780 -8.045 1.00 2.17 H new ATOM 206 N ASN A 42 -5.674 -3.178 -5.141 1.00 1.22 N ATOM 207 CA ASN A 42 -6.578 -4.142 -4.525 1.00 1.27 C ATOM 208 C ASN A 42 -6.156 -4.390 -3.084 1.00 1.10 C ATOM 209 O ASN A 42 -5.031 -4.820 -2.822 1.00 0.82 O ATOM 210 CB ASN A 42 -6.602 -5.457 -5.310 1.00 1.38 C ATOM 211 CG ASN A 42 -7.120 -5.284 -6.727 1.00 1.96 C ATOM 212 OD1 ASN A 42 -8.327 -5.261 -6.960 1.00 2.62 O ATOM 213 ND2 ASN A 42 -6.215 -5.190 -7.689 1.00 2.54 N ATOM 0 H ASN A 42 -5.154 -3.539 -5.941 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.587 -3.730 -4.539 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -5.595 -5.874 -5.344 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -7.228 -6.178 -4.784 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -6.511 -5.095 -8.660 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -5.222 -5.213 -7.459 1.00 2.54 H new ATOM 220 N GLN A 43 -7.067 -4.120 -2.158 1.00 1.58 N ATOM 221 CA GLN A 43 -6.748 -4.081 -0.736 1.00 1.83 C ATOM 222 C GLN A 43 -6.286 -5.438 -0.199 1.00 1.49 C ATOM 223 O GLN A 43 -5.540 -5.494 0.782 1.00 1.67 O ATOM 224 CB GLN A 43 -7.959 -3.589 0.056 1.00 2.54 C ATOM 225 CG GLN A 43 -8.464 -2.226 -0.392 1.00 3.27 C ATOM 226 CD GLN A 43 -9.569 -1.684 0.494 1.00 3.84 C ATOM 227 OE1 GLN A 43 -10.751 -1.941 0.263 1.00 4.35 O ATOM 228 NE2 GLN A 43 -9.191 -0.919 1.503 1.00 4.23 N ATOM 0 H GLN A 43 -8.045 -3.922 -2.370 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.916 -3.388 -0.611 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -8.766 -4.316 -0.040 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -7.697 -3.541 1.113 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -7.633 -1.521 -0.399 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -8.830 -2.299 -1.416 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -8.200 -0.732 1.658 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -9.890 -0.516 2.127 1.00 4.23 H new ATOM 237 N VAL A 44 -6.711 -6.523 -0.835 1.00 1.21 N ATOM 238 CA VAL A 44 -6.337 -7.856 -0.376 1.00 1.03 C ATOM 239 C VAL A 44 -4.875 -8.172 -0.703 1.00 0.76 C ATOM 240 O VAL A 44 -4.033 -8.206 0.187 1.00 0.82 O ATOM 241 CB VAL A 44 -7.245 -8.951 -0.980 1.00 1.23 C ATOM 242 CG1 VAL A 44 -6.807 -10.338 -0.523 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.697 -8.705 -0.605 1.00 1.81 C ATOM 0 H VAL A 44 -7.309 -6.508 -1.661 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.468 -7.855 0.706 1.00 1.03 H new ATOM 0 HB VAL A 44 -7.152 -8.905 -2.065 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.463 -11.090 -0.962 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -5.781 -10.519 -0.843 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.864 -10.398 0.564 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -9.322 -9.486 -1.039 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.800 -8.719 0.480 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -9.012 -7.734 -0.987 1.00 1.81 H new ATOM 253 N GLY A 45 -4.578 -8.380 -1.979 1.00 0.72 N ATOM 254 CA GLY A 45 -3.245 -8.807 -2.366 1.00 0.88 C ATOM 255 C GLY A 45 -2.312 -7.658 -2.678 1.00 0.98 C ATOM 256 O GLY A 45 -1.272 -7.501 -2.033 1.00 1.05 O ATOM 0 H GLY A 45 -5.233 -8.262 -2.752 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.816 -9.406 -1.562 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.318 -9.453 -3.241 1.00 0.88 H new ATOM 260 N ASN A 46 -2.680 -6.860 -3.677 1.00 1.16 N ATOM 261 CA ASN A 46 -1.830 -5.771 -4.154 1.00 1.54 C ATOM 262 C ASN A 46 -1.439 -4.821 -3.029 1.00 1.33 C ATOM 263 O ASN A 46 -0.279 -4.439 -2.911 1.00 1.31 O ATOM 264 CB ASN A 46 -2.529 -4.976 -5.259 1.00 2.04 C ATOM 265 CG ASN A 46 -2.630 -5.725 -6.574 1.00 2.90 C ATOM 266 OD1 ASN A 46 -3.589 -5.546 -7.322 1.00 3.26 O ATOM 267 ND2 ASN A 46 -1.642 -6.551 -6.877 1.00 3.74 N ATOM 0 H ASN A 46 -3.566 -6.948 -4.175 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.925 -6.232 -4.551 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -3.531 -4.709 -4.925 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -1.988 -4.044 -5.422 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -1.659 -7.066 -7.757 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -0.863 -6.673 -6.230 1.00 3.74 H new ATOM 274 N LEU A 47 -2.406 -4.449 -2.201 1.00 1.27 N ATOM 275 CA LEU A 47 -2.166 -3.488 -1.135 1.00 1.23 C ATOM 276 C LEU A 47 -1.155 -4.018 -0.124 1.00 0.93 C ATOM 277 O LEU A 47 -0.380 -3.250 0.438 1.00 0.89 O ATOM 278 CB LEU A 47 -3.474 -3.126 -0.429 1.00 1.43 C ATOM 279 CG LEU A 47 -3.357 -2.038 0.643 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.904 -0.724 0.029 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.681 -1.857 1.365 1.00 1.72 C ATOM 0 H LEU A 47 -3.363 -4.798 -2.248 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.750 -2.590 -1.591 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -4.194 -2.799 -1.179 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.880 -4.026 0.032 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.607 -2.354 1.368 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.828 0.034 0.808 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.931 -0.859 -0.442 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.628 -0.403 -0.720 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -4.579 -1.080 2.123 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.449 -1.566 0.649 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.966 -2.794 1.842 1.00 1.72 H new ATOM 293 N LYS A 48 -1.143 -5.331 0.097 1.00 0.78 N ATOM 294 CA LYS A 48 -0.214 -5.912 1.059 1.00 0.59 C ATOM 295 C LYS A 48 1.208 -5.876 0.515 1.00 0.52 C ATOM 296 O LYS A 48 2.165 -5.682 1.264 1.00 0.49 O ATOM 297 CB LYS A 48 -0.610 -7.342 1.430 1.00 0.61 C ATOM 298 CG LYS A 48 -1.942 -7.437 2.157 1.00 1.23 C ATOM 299 CD LYS A 48 -2.029 -6.443 3.306 1.00 1.75 C ATOM 300 CE LYS A 48 -3.323 -6.591 4.095 1.00 2.36 C ATOM 301 NZ LYS A 48 -4.530 -6.498 3.228 1.00 2.79 N ATOM 0 H LYS A 48 -1.755 -6.001 -0.369 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.258 -5.311 1.967 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -0.658 -7.944 0.522 1.00 0.61 H new ATOM 0 HB3 LYS A 48 0.169 -7.774 2.058 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -2.754 -7.252 1.454 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -2.076 -8.449 2.540 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.179 -6.586 3.974 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -1.958 -5.429 2.913 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -3.323 -7.551 4.611 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -3.369 -5.817 4.861 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -5.301 -6.040 3.755 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -4.307 -5.936 2.382 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -4.826 -7.453 2.941 1.00 2.79 H new ATOM 315 N ALA A 49 1.337 -6.041 -0.795 1.00 0.63 N ATOM 316 CA ALA A 49 2.632 -5.934 -1.451 1.00 0.71 C ATOM 317 C ALA A 49 3.022 -4.469 -1.597 1.00 0.73 C ATOM 318 O ALA A 49 4.202 -4.124 -1.675 1.00 0.74 O ATOM 319 CB ALA A 49 2.599 -6.617 -2.809 1.00 0.91 C ATOM 0 H ALA A 49 0.561 -6.249 -1.423 1.00 0.63 H new ATOM 0 HA ALA A 49 3.380 -6.435 -0.837 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.575 -6.527 -3.285 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.354 -7.671 -2.680 1.00 0.91 H new ATOM 0 HB3 ALA A 49 1.844 -6.143 -3.436 1.00 0.91 H new ATOM 325 N HIS A 50 2.017 -3.608 -1.632 1.00 0.79 N ATOM 326 CA HIS A 50 2.237 -2.175 -1.718 1.00 0.87 C ATOM 327 C HIS A 50 2.685 -1.621 -0.367 1.00 0.71 C ATOM 328 O HIS A 50 3.546 -0.750 -0.298 1.00 0.67 O ATOM 329 CB HIS A 50 0.967 -1.466 -2.199 1.00 1.09 C ATOM 330 CG HIS A 50 1.153 0.000 -2.422 1.00 1.12 C ATOM 331 ND1 HIS A 50 1.696 0.537 -3.565 1.00 1.44 N ATOM 332 CD2 HIS A 50 0.875 1.049 -1.612 1.00 1.04 C ATOM 333 CE1 HIS A 50 1.737 1.863 -3.422 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.249 2.231 -2.247 1.00 1.12 N ATOM 0 H HIS A 50 1.035 -3.881 -1.602 1.00 0.79 H new ATOM 0 HA HIS A 50 3.029 -1.989 -2.444 1.00 0.87 H new ATOM 0 HB2 HIS A 50 0.632 -1.927 -3.128 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.176 -1.617 -1.465 1.00 1.09 H new ATOM 0 HD2 HIS A 50 0.433 0.980 -0.629 1.00 1.04 H new ATOM 0 HE1 HIS A 50 2.118 2.546 -4.166 1.00 1.39 H new ATOM 0 HE2 HIS A 50 1.165 3.180 -1.884 1.00 1.12 H new ATOM 342 N LEU A 51 2.102 -2.125 0.709 1.00 0.67 N ATOM 343 CA LEU A 51 2.534 -1.742 2.047 1.00 0.63 C ATOM 344 C LEU A 51 3.915 -2.323 2.326 1.00 0.48 C ATOM 345 O LEU A 51 4.661 -1.826 3.170 1.00 0.52 O ATOM 346 CB LEU A 51 1.529 -2.217 3.099 1.00 0.72 C ATOM 347 CG LEU A 51 0.145 -1.567 3.014 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.782 -2.133 4.077 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.253 -0.057 3.162 1.00 1.18 C ATOM 0 H LEU A 51 1.334 -2.796 0.685 1.00 0.67 H new ATOM 0 HA LEU A 51 2.587 -0.655 2.101 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.413 -3.297 3.007 1.00 0.72 H new ATOM 0 HB3 LEU A 51 1.944 -2.025 4.088 1.00 0.72 H new ATOM 0 HG LEU A 51 -0.275 -1.792 2.034 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.759 -1.657 3.998 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.889 -3.208 3.932 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.363 -1.940 5.065 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.741 0.387 3.099 1.00 1.18 H new ATOM 0 HD22 LEU A 51 0.697 0.183 4.128 1.00 1.18 H new ATOM 0 HD23 LEU A 51 0.880 0.343 2.365 1.00 1.18 H new ATOM 361 N LYS A 52 4.250 -3.371 1.587 1.00 0.42 N ATOM 362 CA LYS A 52 5.556 -3.999 1.678 1.00 0.43 C ATOM 363 C LYS A 52 6.643 -3.053 1.165 1.00 0.46 C ATOM 364 O LYS A 52 7.729 -2.979 1.738 1.00 0.56 O ATOM 365 CB LYS A 52 5.553 -5.297 0.868 1.00 0.55 C ATOM 366 CG LYS A 52 6.807 -6.139 1.027 1.00 1.02 C ATOM 367 CD LYS A 52 6.769 -7.340 0.101 1.00 1.66 C ATOM 368 CE LYS A 52 7.960 -8.255 0.311 1.00 2.14 C ATOM 369 NZ LYS A 52 7.975 -9.361 -0.681 1.00 2.82 N ATOM 0 H LYS A 52 3.624 -3.807 0.910 1.00 0.42 H new ATOM 0 HA LYS A 52 5.771 -4.227 2.722 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.690 -5.893 1.164 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.426 -5.053 -0.187 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.687 -5.534 0.809 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.898 -6.473 2.060 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.848 -7.899 0.269 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.751 -7.000 -0.934 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.882 -7.679 0.230 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.930 -8.669 1.319 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 8.801 -9.969 -0.511 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 7.106 -9.924 -0.586 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 8.028 -8.965 -1.641 1.00 2.82 H new ATOM 383 N ILE A 53 6.344 -2.322 0.090 1.00 0.49 N ATOM 384 CA ILE A 53 7.299 -1.357 -0.450 1.00 0.58 C ATOM 385 C ILE A 53 7.274 -0.057 0.357 1.00 0.56 C ATOM 386 O ILE A 53 8.202 0.749 0.277 1.00 0.66 O ATOM 387 CB ILE A 53 7.071 -1.053 -1.951 1.00 0.74 C ATOM 388 CG1 ILE A 53 5.726 -0.359 -2.183 1.00 1.49 C ATOM 389 CG2 ILE A 53 7.164 -2.338 -2.766 1.00 1.56 C ATOM 390 CD1 ILE A 53 5.483 0.037 -3.624 1.00 2.10 C ATOM 0 H ILE A 53 5.461 -2.379 -0.417 1.00 0.49 H new ATOM 0 HA ILE A 53 8.282 -1.820 -0.363 1.00 0.58 H new ATOM 0 HB ILE A 53 7.853 -0.369 -2.282 1.00 0.74 H new ATOM 0 HG12 ILE A 53 4.925 -1.023 -1.858 1.00 1.49 H new ATOM 0 HG13 ILE A 53 5.675 0.532 -1.558 1.00 1.49 H new ATOM 0 HG21 ILE A 53 7.002 -2.113 -3.820 1.00 1.56 H new ATOM 0 HG22 ILE A 53 8.152 -2.780 -2.637 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.404 -3.041 -2.424 1.00 1.56 H new ATOM 0 HD11 ILE A 53 4.511 0.523 -3.709 1.00 2.10 H new ATOM 0 HD12 ILE A 53 6.263 0.726 -3.948 1.00 2.10 H new ATOM 0 HD13 ILE A 53 5.500 -0.853 -4.254 1.00 2.10 H new ATOM 402 N HIS A 54 6.209 0.141 1.136 1.00 0.54 N ATOM 403 CA HIS A 54 6.163 1.239 2.101 1.00 0.63 C ATOM 404 C HIS A 54 7.320 1.098 3.085 1.00 0.66 C ATOM 405 O HIS A 54 8.071 2.041 3.336 1.00 0.80 O ATOM 406 CB HIS A 54 4.847 1.230 2.893 1.00 0.75 C ATOM 407 CG HIS A 54 3.700 1.991 2.290 1.00 0.92 C ATOM 408 ND1 HIS A 54 3.040 3.008 2.954 1.00 1.31 N ATOM 409 CD2 HIS A 54 3.028 1.815 1.119 1.00 0.94 C ATOM 410 CE1 HIS A 54 2.009 3.397 2.195 1.00 1.44 C ATOM 411 NE2 HIS A 54 1.955 2.705 1.080 1.00 1.21 N ATOM 0 H HIS A 54 5.372 -0.441 1.118 1.00 0.54 H new ATOM 0 HA HIS A 54 6.237 2.176 1.548 1.00 0.63 H new ATOM 0 HB2 HIS A 54 4.536 0.194 3.028 1.00 0.75 H new ATOM 0 HB3 HIS A 54 5.043 1.636 3.885 1.00 0.75 H new ATOM 0 HD1 HIS A 54 3.294 3.394 3.863 1.00 1.31 H new ATOM 0 HD2 HIS A 54 3.284 1.104 0.348 1.00 0.94 H new ATOM 0 HE1 HIS A 54 1.313 4.178 2.464 1.00 1.44 H new ATOM 419 N ILE A 55 7.468 -0.106 3.622 1.00 0.63 N ATOM 420 CA ILE A 55 8.466 -0.377 4.650 1.00 0.78 C ATOM 421 C ILE A 55 9.761 -0.922 4.051 1.00 0.81 C ATOM 422 O ILE A 55 10.634 -1.395 4.780 1.00 1.03 O ATOM 423 CB ILE A 55 7.936 -1.378 5.696 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.499 -2.682 5.017 1.00 1.20 C ATOM 425 CG2 ILE A 55 6.787 -0.759 6.481 1.00 1.81 C ATOM 426 CD1 ILE A 55 7.004 -3.735 5.982 1.00 1.40 C ATOM 0 H ILE A 55 6.906 -0.916 3.361 1.00 0.63 H new ATOM 0 HA ILE A 55 8.675 0.576 5.136 1.00 0.78 H new ATOM 0 HB ILE A 55 8.738 -1.615 6.395 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.709 -2.460 4.299 1.00 1.20 H new ATOM 0 HG13 ILE A 55 8.339 -3.086 4.452 1.00 1.20 H new ATOM 0 HG21 ILE A 55 6.421 -1.475 7.216 1.00 1.81 H new ATOM 0 HG22 ILE A 55 7.137 0.138 6.991 1.00 1.81 H new ATOM 0 HG23 ILE A 55 5.979 -0.496 5.798 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.713 -4.628 5.428 1.00 1.40 H new ATOM 0 HD12 ILE A 55 7.798 -3.987 6.685 1.00 1.40 H new ATOM 0 HD13 ILE A 55 6.143 -3.351 6.529 1.00 1.40 H new ATOM 438 N ALA A 56 9.877 -0.849 2.728 1.00 0.85 N ATOM 439 CA ALA A 56 11.050 -1.361 2.030 1.00 0.97 C ATOM 440 C ALA A 56 12.290 -0.580 2.434 1.00 1.02 C ATOM 441 O ALA A 56 12.264 0.651 2.497 1.00 1.50 O ATOM 442 CB ALA A 56 10.850 -1.295 0.524 1.00 1.46 C ATOM 0 H ALA A 56 9.170 -0.439 2.117 1.00 0.85 H new ATOM 0 HA ALA A 56 11.188 -2.405 2.312 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.737 -1.682 0.022 1.00 1.46 H new ATOM 0 HB2 ALA A 56 9.984 -1.896 0.245 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.685 -0.260 0.224 1.00 1.46 H new ATOM 448 N ASP A 57 13.363 -1.298 2.719 1.00 1.01 N ATOM 449 CA ASP A 57 14.590 -0.680 3.193 1.00 1.41 C ATOM 450 C ASP A 57 15.500 -0.320 2.025 1.00 1.54 C ATOM 451 O ASP A 57 15.615 -1.077 1.057 1.00 1.46 O ATOM 452 CB ASP A 57 15.313 -1.625 4.158 1.00 1.80 C ATOM 453 CG ASP A 57 16.549 -1.007 4.773 1.00 2.22 C ATOM 454 OD1 ASP A 57 16.420 -0.261 5.767 1.00 2.62 O ATOM 455 OD2 ASP A 57 17.656 -1.247 4.252 1.00 2.82 O ATOM 0 H ASP A 57 13.409 -2.313 2.630 1.00 1.01 H new ATOM 0 HA ASP A 57 14.334 0.239 3.721 1.00 1.41 H new ATOM 0 HB2 ASP A 57 14.627 -1.920 4.952 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.594 -2.534 3.626 1.00 1.80 H new