USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 hydrogens (2 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 1 ALA N :NH3+ -167:sc= -0.0203 (180deg=-0.232) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc= -0.0517 (180deg=-0.324) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.212 F(o=-0.77,f=-0.21) USER MOD Single : A 17 ASN : amide:sc= -0.33 K(o=-0.33,f=-4!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.136 4.553 -14.955 1.00 0.00 N ATOM 2 CA ALA A 1 -2.147 3.481 -14.761 1.00 0.00 C ATOM 3 C ALA A 1 -1.497 2.205 -14.238 1.00 0.00 C ATOM 4 O ALA A 1 -2.123 1.429 -13.516 1.00 0.00 O ATOM 5 CB ALA A 1 -2.879 3.204 -16.065 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.618 5.464 -15.096 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.526 4.611 -14.115 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.555 4.336 -15.790 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.867 3.824 -14.018 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.616 2.417 -15.908 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.382 4.111 -16.400 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.164 2.885 -16.823 1.00 0.00 H new ATOM 13 N LYS A 2 -0.238 1.994 -14.606 1.00 0.00 N ATOM 14 CA LYS A 2 0.497 0.812 -14.173 1.00 0.00 C ATOM 15 C LYS A 2 1.300 1.104 -12.909 1.00 0.00 C ATOM 16 O LYS A 2 2.484 0.779 -12.822 1.00 0.00 O ATOM 17 CB LYS A 2 1.430 0.331 -15.287 1.00 0.00 C ATOM 18 CG LYS A 2 2.009 -1.053 -15.041 1.00 0.00 C ATOM 19 CD LYS A 2 2.708 -1.592 -16.278 1.00 0.00 C ATOM 20 CE LYS A 2 2.775 -3.111 -16.262 1.00 0.00 C ATOM 21 NZ LYS A 2 3.810 -3.611 -15.316 1.00 0.00 N ATOM 0 H LYS A 2 0.295 2.626 -15.203 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.224 0.026 -13.949 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.883 0.325 -16.230 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.248 1.043 -15.398 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.715 -1.011 -14.212 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.212 -1.735 -14.746 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.178 -1.259 -17.171 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.717 -1.183 -16.335 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.802 -3.514 -15.982 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.994 -3.475 -17.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.824 -4.651 -15.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.743 -3.247 -15.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.587 -3.285 -14.354 1.00 0.00 H new ATOM 35 N LYS A 3 0.646 1.721 -11.930 1.00 0.00 N ATOM 36 CA LYS A 3 1.297 2.058 -10.669 1.00 0.00 C ATOM 37 C LYS A 3 0.460 1.617 -9.487 1.00 0.00 C ATOM 38 O LYS A 3 0.422 2.283 -8.452 1.00 0.00 O ATOM 39 CB LYS A 3 1.574 3.560 -10.591 1.00 0.00 C ATOM 40 CG LYS A 3 0.327 4.416 -10.740 1.00 0.00 C ATOM 41 CD LYS A 3 0.361 5.619 -9.811 1.00 0.00 C ATOM 42 CE LYS A 3 -0.354 6.814 -10.421 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.028 8.080 -9.709 1.00 0.00 N ATOM 0 H LYS A 3 -0.334 1.998 -11.986 1.00 0.00 H new ATOM 0 HA LYS A 3 2.247 1.524 -10.631 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.047 3.785 -9.635 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.286 3.831 -11.371 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.239 4.755 -11.772 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.556 3.814 -10.525 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.107 5.360 -8.861 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.396 5.884 -9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.076 6.906 -11.471 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.431 6.647 -10.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.535 8.870 -10.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.317 8.002 -8.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.996 8.253 -9.760 1.00 0.00 H new ATOM 57 N VAL A 4 -0.157 0.451 -9.621 1.00 0.00 N ATOM 58 CA VAL A 4 -0.928 -0.116 -8.527 1.00 0.00 C ATOM 59 C VAL A 4 0.042 -0.520 -7.426 1.00 0.00 C ATOM 60 O VAL A 4 -0.346 -0.870 -6.312 1.00 0.00 O ATOM 61 CB VAL A 4 -1.749 -1.342 -8.969 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.618 -1.843 -7.826 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.598 -1.006 -10.186 1.00 0.00 C ATOM 0 H VAL A 4 -0.139 -0.115 -10.469 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.637 0.633 -8.174 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.058 -2.138 -9.246 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.191 -2.709 -8.157 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.985 -2.126 -6.985 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.302 -1.053 -7.516 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.171 -1.884 -10.484 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.281 -0.193 -9.940 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.951 -0.699 -11.008 1.00 0.00 H new ATOM 73 N PHE A 5 1.323 -0.440 -7.779 1.00 0.00 N ATOM 74 CA PHE A 5 2.427 -0.756 -6.897 1.00 0.00 C ATOM 75 C PHE A 5 2.285 -0.066 -5.550 1.00 0.00 C ATOM 76 O PHE A 5 2.809 -0.530 -4.537 1.00 0.00 O ATOM 77 CB PHE A 5 3.726 -0.331 -7.585 1.00 0.00 C ATOM 78 CG PHE A 5 4.969 -0.764 -6.860 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.500 0.014 -5.844 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.605 -1.948 -7.196 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.643 -0.381 -5.176 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.748 -2.348 -6.531 1.00 0.00 C ATOM 83 CZ PHE A 5 7.268 -1.564 -5.519 1.00 0.00 C ATOM 0 H PHE A 5 1.621 -0.146 -8.709 1.00 0.00 H new ATOM 0 HA PHE A 5 2.435 -1.828 -6.702 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.743 -0.744 -8.594 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.735 0.754 -7.684 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.015 0.940 -5.571 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.203 -2.565 -7.986 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.047 0.235 -4.386 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.235 -3.273 -6.802 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.161 -1.875 -4.997 1.00 0.00 H new ATOM 93 N LYS A 6 1.565 1.036 -5.552 1.00 0.00 N ATOM 94 CA LYS A 6 1.332 1.801 -4.336 1.00 0.00 C ATOM 95 C LYS A 6 0.370 1.054 -3.425 1.00 0.00 C ATOM 96 O LYS A 6 0.482 1.116 -2.201 1.00 0.00 O ATOM 97 CB LYS A 6 0.775 3.187 -4.671 1.00 0.00 C ATOM 98 CG LYS A 6 1.300 4.288 -3.765 1.00 0.00 C ATOM 99 CD LYS A 6 0.382 5.500 -3.775 1.00 0.00 C ATOM 100 CE LYS A 6 0.836 6.550 -2.774 1.00 0.00 C ATOM 101 NZ LYS A 6 2.021 7.307 -3.262 1.00 0.00 N ATOM 0 H LYS A 6 1.127 1.427 -6.386 1.00 0.00 H new ATOM 0 HA LYS A 6 2.283 1.928 -3.818 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.023 3.429 -5.704 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.312 3.159 -4.602 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.394 3.910 -2.747 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.298 4.583 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.361 5.934 -4.775 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.636 5.189 -3.541 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.018 7.243 -2.579 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.078 6.068 -1.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.299 8.013 -2.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.810 6.649 -3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.783 7.788 -4.153 1.00 0.00 H new ATOM 115 N ARG A 7 -0.565 0.332 -4.031 1.00 0.00 N ATOM 116 CA ARG A 7 -1.530 -0.444 -3.270 1.00 0.00 C ATOM 117 C ARG A 7 -0.818 -1.565 -2.527 1.00 0.00 C ATOM 118 O ARG A 7 -1.203 -1.934 -1.418 1.00 0.00 O ATOM 119 CB ARG A 7 -2.603 -1.023 -4.192 1.00 0.00 C ATOM 120 CG ARG A 7 -3.971 -0.385 -4.010 1.00 0.00 C ATOM 121 CD ARG A 7 -4.853 -0.593 -5.231 1.00 0.00 C ATOM 122 NE ARG A 7 -6.156 -1.151 -4.877 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.230 -1.086 -5.662 1.00 0.00 C ATOM 124 NH1 ARG A 7 -7.161 -0.488 -6.845 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.376 -1.620 -5.263 1.00 0.00 N ATOM 0 H ARG A 7 -0.673 0.269 -5.043 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.016 0.213 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.287 -0.896 -5.228 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.685 -2.095 -4.012 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.458 -0.810 -3.132 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.853 0.682 -3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.993 0.359 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.351 -1.261 -5.931 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.249 -1.618 -3.975 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.282 -0.075 -7.157 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.987 -0.441 -7.442 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.435 -2.081 -4.355 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.199 -1.570 -5.864 1.00 0.00 H new ATOM 139 N LEU A 8 0.234 -2.099 -3.145 1.00 0.00 N ATOM 140 CA LEU A 8 1.007 -3.171 -2.537 1.00 0.00 C ATOM 141 C LEU A 8 1.672 -2.679 -1.261 1.00 0.00 C ATOM 142 O LEU A 8 1.599 -3.334 -0.221 1.00 0.00 O ATOM 143 CB LEU A 8 2.061 -3.697 -3.514 1.00 0.00 C ATOM 144 CG LEU A 8 1.576 -4.800 -4.456 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.111 -4.208 -5.777 1.00 0.00 C ATOM 146 CD2 LEU A 8 2.676 -5.826 -4.687 1.00 0.00 C ATOM 0 H LEU A 8 0.567 -1.805 -4.063 1.00 0.00 H new ATOM 0 HA LEU A 8 0.329 -3.988 -2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.427 -2.863 -4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.908 -4.075 -2.942 1.00 0.00 H new ATOM 0 HG LEU A 8 0.729 -5.303 -3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.770 -5.008 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.291 -3.513 -5.596 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.938 -3.678 -6.250 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.313 -6.603 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.542 -5.337 -5.132 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.961 -6.274 -3.735 1.00 0.00 H new ATOM 158 N GLU A 9 2.300 -1.509 -1.334 1.00 0.00 N ATOM 159 CA GLU A 9 2.946 -0.935 -0.164 1.00 0.00 C ATOM 160 C GLU A 9 1.890 -0.520 0.850 1.00 0.00 C ATOM 161 O GLU A 9 2.141 -0.501 2.055 1.00 0.00 O ATOM 162 CB GLU A 9 3.812 0.265 -0.553 1.00 0.00 C ATOM 163 CG GLU A 9 3.057 1.339 -1.316 1.00 0.00 C ATOM 164 CD GLU A 9 3.919 2.546 -1.630 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.980 2.369 -2.264 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.532 3.669 -1.241 1.00 0.00 O ATOM 0 H GLU A 9 2.374 -0.947 -2.182 1.00 0.00 H new ATOM 0 HA GLU A 9 3.596 -1.688 0.282 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.237 0.704 0.350 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.647 -0.082 -1.162 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.675 0.918 -2.246 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.194 1.656 -0.731 1.00 0.00 H new ATOM 173 N LYS A 10 0.695 -0.207 0.350 1.00 0.00 N ATOM 174 CA LYS A 10 -0.409 0.183 1.210 1.00 0.00 C ATOM 175 C LYS A 10 -0.896 -1.020 2.005 1.00 0.00 C ATOM 176 O LYS A 10 -1.327 -0.888 3.150 1.00 0.00 O ATOM 177 CB LYS A 10 -1.555 0.765 0.380 1.00 0.00 C ATOM 178 CG LYS A 10 -1.424 2.258 0.126 1.00 0.00 C ATOM 179 CD LYS A 10 -2.379 2.724 -0.961 1.00 0.00 C ATOM 180 CE LYS A 10 -3.800 2.849 -0.436 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.932 3.956 0.551 1.00 0.00 N ATOM 0 H LYS A 10 0.472 -0.217 -0.645 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.060 0.950 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.601 0.245 -0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.498 0.573 0.892 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.626 2.804 1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.399 2.490 -0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.048 3.687 -1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.358 2.020 -1.793 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.481 3.023 -1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.099 1.910 0.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.933 4.222 0.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.571 3.642 1.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.384 4.778 0.226 1.00 0.00 H new ATOM 195 N LEU A 11 -0.812 -2.199 1.390 1.00 0.00 N ATOM 196 CA LEU A 11 -1.233 -3.428 2.047 1.00 0.00 C ATOM 197 C LEU A 11 -0.334 -3.725 3.239 1.00 0.00 C ATOM 198 O LEU A 11 -0.808 -4.128 4.301 1.00 0.00 O ATOM 199 CB LEU A 11 -1.207 -4.598 1.063 1.00 0.00 C ATOM 200 CG LEU A 11 -2.131 -5.765 1.420 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.720 -6.384 0.162 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.378 -6.810 2.229 1.00 0.00 C ATOM 0 H LEU A 11 -0.457 -2.325 0.442 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.255 -3.296 2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.479 -4.228 0.075 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.185 -4.972 0.993 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.950 -5.383 2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.374 -7.212 0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.294 -5.632 -0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.915 -6.753 -0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.049 -7.633 2.475 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.539 -7.188 1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.005 -6.359 3.149 1.00 0.00 H new ATOM 214 N PHE A 12 0.967 -3.511 3.063 1.00 0.00 N ATOM 215 CA PHE A 12 1.921 -3.746 4.137 1.00 0.00 C ATOM 216 C PHE A 12 1.667 -2.776 5.281 1.00 0.00 C ATOM 217 O PHE A 12 1.850 -3.114 6.450 1.00 0.00 O ATOM 218 CB PHE A 12 3.355 -3.598 3.625 1.00 0.00 C ATOM 219 CG PHE A 12 4.389 -4.116 4.583 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.715 -5.463 4.609 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.036 -3.256 5.456 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.666 -5.942 5.489 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.988 -3.730 6.338 1.00 0.00 C ATOM 224 CZ PHE A 12 6.304 -5.075 6.355 1.00 0.00 C ATOM 0 H PHE A 12 1.381 -3.178 2.192 1.00 0.00 H new ATOM 0 HA PHE A 12 1.790 -4.765 4.502 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.451 -4.128 2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.553 -2.545 3.423 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.220 -6.145 3.934 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.793 -2.204 5.447 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.911 -6.994 5.500 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.485 -3.050 7.014 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.048 -5.448 7.044 1.00 0.00 H new ATOM 234 N SER A 13 1.226 -1.570 4.935 1.00 0.00 N ATOM 235 CA SER A 13 0.927 -0.559 5.937 1.00 0.00 C ATOM 236 C SER A 13 -0.351 -0.915 6.684 1.00 0.00 C ATOM 237 O SER A 13 -0.610 -0.407 7.774 1.00 0.00 O ATOM 238 CB SER A 13 0.792 0.820 5.287 1.00 0.00 C ATOM 239 OG SER A 13 1.173 1.847 6.186 1.00 0.00 O ATOM 0 H SER A 13 1.069 -1.272 3.972 1.00 0.00 H new ATOM 0 HA SER A 13 1.752 -0.527 6.649 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.413 0.866 4.393 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.238 0.976 4.968 1.00 0.00 H new ATOM 0 HG SER A 13 1.079 2.718 5.746 1.00 0.00 H new ATOM 245 N LYS A 14 -1.139 -1.804 6.091 1.00 0.00 N ATOM 246 CA LYS A 14 -2.384 -2.248 6.701 1.00 0.00 C ATOM 247 C LYS A 14 -2.123 -3.354 7.714 1.00 0.00 C ATOM 248 O LYS A 14 -2.940 -3.610 8.599 1.00 0.00 O ATOM 249 CB LYS A 14 -3.362 -2.734 5.630 1.00 0.00 C ATOM 250 CG LYS A 14 -4.099 -1.609 4.923 1.00 0.00 C ATOM 251 CD LYS A 14 -5.494 -2.038 4.495 1.00 0.00 C ATOM 252 CE LYS A 14 -6.505 -0.920 4.691 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.905 -1.404 4.536 1.00 0.00 N ATOM 0 H LYS A 14 -0.937 -2.231 5.187 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.828 -1.400 7.222 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.816 -3.320 4.891 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.091 -3.401 6.091 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.170 -0.746 5.586 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.530 -1.293 4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.479 -2.336 3.447 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.800 -2.912 5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.379 -0.486 5.683 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.313 -0.126 3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.564 -0.612 4.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.033 -1.795 3.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.097 -2.144 5.242 1.00 0.00 H new ATOM 267 N ILE A 15 -0.972 -4.000 7.581 1.00 0.00 N ATOM 268 CA ILE A 15 -0.588 -5.075 8.486 1.00 0.00 C ATOM 269 C ILE A 15 0.079 -4.517 9.739 1.00 0.00 C ATOM 270 O ILE A 15 -0.002 -5.111 10.814 1.00 0.00 O ATOM 271 CB ILE A 15 0.370 -6.071 7.805 1.00 0.00 C ATOM 272 CG1 ILE A 15 -0.201 -6.523 6.461 1.00 0.00 C ATOM 273 CG2 ILE A 15 0.622 -7.269 8.709 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.794 -7.275 5.603 1.00 0.00 C ATOM 0 H ILE A 15 -0.287 -3.797 6.853 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.502 -5.600 8.764 1.00 0.00 H new ATOM 0 HB ILE A 15 1.321 -5.571 7.625 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.068 -7.159 6.639 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.554 -5.649 5.913 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.301 -7.963 8.213 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.068 -6.931 9.644 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.322 -7.772 8.918 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.320 -7.565 4.665 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.651 -6.635 5.394 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.128 -8.168 6.131 1.00 0.00 H new ATOM 286 N GLN A 16 0.737 -3.370 9.593 1.00 0.00 N ATOM 287 CA GLN A 16 1.416 -2.730 10.713 1.00 0.00 C ATOM 288 C GLN A 16 1.083 -1.242 10.771 1.00 0.00 C ATOM 289 O GLN A 16 1.947 -0.412 11.053 1.00 0.00 O ATOM 290 CB GLN A 16 2.930 -2.924 10.597 1.00 0.00 C ATOM 291 CG GLN A 16 3.606 -3.238 11.922 1.00 0.00 C ATOM 292 CD GLN A 16 3.335 -2.184 12.978 1.00 0.00 C ATOM 293 OE1 GLN A 16 2.245 -2.353 13.717 1.00 0.00 O flip ATOM 294 NE2 GLN A 16 4.098 -1.229 13.129 1.00 0.00 N flip ATOM 0 H GLN A 16 0.814 -2.866 8.710 1.00 0.00 H new ATOM 0 HA GLN A 16 1.068 -3.198 11.634 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.132 -3.733 9.895 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.373 -2.020 10.178 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.259 -4.206 12.283 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.681 -3.323 11.766 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.925 -1.138 12.538 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.903 -0.529 13.845 1.00 0.00 H new ATOM 303 N ASN A 17 -0.177 -0.913 10.501 1.00 0.00 N ATOM 304 CA ASN A 17 -0.627 0.474 10.521 1.00 0.00 C ATOM 305 C ASN A 17 -0.392 1.106 11.889 1.00 0.00 C ATOM 306 O ASN A 17 -0.925 0.644 12.897 1.00 0.00 O ATOM 307 CB ASN A 17 -2.112 0.555 10.159 1.00 0.00 C ATOM 308 CG ASN A 17 -2.985 -0.225 11.123 1.00 0.00 C ATOM 309 OD1 ASN A 17 -2.742 -1.403 11.384 1.00 0.00 O ATOM 310 ND2 ASN A 17 -4.009 0.431 11.656 1.00 0.00 N ATOM 0 H ASN A 17 -0.904 -1.589 10.266 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.047 1.027 9.782 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.425 1.599 10.153 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.258 0.172 9.149 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.632 -0.042 12.311 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.172 1.407 11.411 1.00 0.00 H new ATOM 317 N ASP A 18 0.408 2.167 11.915 1.00 0.00 N ATOM 318 CA ASP A 18 0.713 2.865 13.158 1.00 0.00 C ATOM 319 C ASP A 18 -0.221 4.055 13.355 1.00 0.00 C ATOM 320 O ASP A 18 -1.026 4.078 14.286 1.00 0.00 O ATOM 321 CB ASP A 18 2.168 3.337 13.160 1.00 0.00 C ATOM 322 CG ASP A 18 3.150 2.184 13.210 1.00 0.00 C ATOM 323 OD1 ASP A 18 3.305 1.583 14.294 1.00 0.00 O ATOM 324 OD2 ASP A 18 3.765 1.882 12.166 1.00 0.00 O ATOM 0 H ASP A 18 0.857 2.562 11.089 1.00 0.00 H new ATOM 0 HA ASP A 18 0.565 2.168 13.983 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.355 3.932 12.266 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.334 3.989 14.017 1.00 0.00 H new ATOM 329 N LYS A 19 -0.107 5.042 12.473 1.00 0.00 N ATOM 330 CA LYS A 19 -0.940 6.236 12.548 1.00 0.00 C ATOM 331 C LYS A 19 -2.288 6.002 11.873 1.00 0.00 C ATOM 332 O LYS A 19 -2.488 6.372 10.716 1.00 0.00 O ATOM 333 CB LYS A 19 -0.226 7.424 11.897 1.00 0.00 C ATOM 334 CG LYS A 19 0.346 8.413 12.900 1.00 0.00 C ATOM 335 CD LYS A 19 -0.752 9.229 13.564 1.00 0.00 C ATOM 336 CE LYS A 19 -0.182 10.210 14.575 1.00 0.00 C ATOM 337 NZ LYS A 19 -1.253 10.955 15.291 1.00 0.00 N ATOM 0 H LYS A 19 0.555 5.038 11.697 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.116 6.461 13.600 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.581 7.051 11.266 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.926 7.945 11.244 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.912 7.875 13.661 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.044 9.082 12.396 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.313 9.773 12.804 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.454 8.560 14.061 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.431 9.671 15.298 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.473 10.917 14.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.823 11.613 15.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.822 11.490 14.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.864 10.283 15.798 1.00 0.00 H new HETATM 351 N NH2 A 20 -3.212 5.385 12.600 1.00 0.00 N TER 354 NH2 A 20