USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 250 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 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 147:sc= 0.0265 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HE2:sc= -0.254 K(o=-0.25,f=-2.8!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0529 X(o=-0.053,f=-0.087) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.131 -15.260 4.330 1.00 0.00 N ATOM 2 CA HIS A 1 -11.681 -15.107 5.712 1.00 0.00 C ATOM 3 C HIS A 1 -11.101 -13.856 6.383 1.00 0.00 C ATOM 4 O HIS A 1 -9.978 -13.466 6.120 1.00 0.00 O ATOM 5 CB HIS A 1 -11.246 -16.370 6.465 1.00 0.00 C ATOM 6 CG HIS A 1 -12.254 -17.465 6.241 1.00 0.00 C ATOM 7 ND1 HIS A 1 -11.961 -18.600 5.501 1.00 0.00 N ATOM 8 CD2 HIS A 1 -13.556 -17.612 6.651 1.00 0.00 C ATOM 9 CE1 HIS A 1 -13.063 -19.373 5.490 1.00 0.00 C ATOM 10 NE2 HIS A 1 -14.064 -18.816 6.176 1.00 0.00 N ATOM 0 H1 HIS A 1 -11.044 -16.271 4.101 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.772 -14.805 3.649 1.00 0.00 H new ATOM 0 H3 HIS A 1 -10.194 -14.811 4.277 1.00 0.00 H new ATOM 0 HA HIS A 1 -12.765 -14.991 5.707 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -10.263 -16.691 6.120 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -11.156 -16.157 7.530 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -14.103 -16.900 7.252 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.129 -20.327 4.988 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -15.001 -19.193 6.321 1.00 0.00 H new ATOM 17 N SER A 2 -11.861 -13.225 7.245 1.00 0.00 N ATOM 18 CA SER A 2 -11.361 -11.993 7.936 1.00 0.00 C ATOM 19 C SER A 2 -12.017 -11.853 9.320 1.00 0.00 C ATOM 20 O SER A 2 -12.536 -10.807 9.662 1.00 0.00 O ATOM 21 CB SER A 2 -11.764 -10.834 7.017 1.00 0.00 C ATOM 22 OG SER A 2 -13.121 -10.992 6.615 1.00 0.00 O ATOM 0 H SER A 2 -12.807 -13.509 7.501 1.00 0.00 H new ATOM 0 HA SER A 2 -10.285 -12.019 8.105 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.636 -9.884 7.536 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.115 -10.809 6.141 1.00 0.00 H new ATOM 0 HG SER A 2 -13.377 -10.249 6.029 1.00 0.00 H new ATOM 28 N VAL A 3 -11.987 -12.912 10.107 1.00 0.00 N ATOM 29 CA VAL A 3 -12.595 -12.908 11.490 1.00 0.00 C ATOM 30 C VAL A 3 -13.879 -12.058 11.563 1.00 0.00 C ATOM 31 O VAL A 3 -14.092 -11.325 12.512 1.00 0.00 O ATOM 32 CB VAL A 3 -11.512 -12.355 12.435 1.00 0.00 C ATOM 33 CG1 VAL A 3 -10.303 -13.294 12.438 1.00 0.00 C ATOM 34 CG2 VAL A 3 -11.065 -10.957 11.992 1.00 0.00 C ATOM 0 H VAL A 3 -11.557 -13.799 9.844 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.898 -13.916 11.773 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.933 -12.287 13.438 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.538 -12.900 13.107 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.611 -14.282 12.780 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.898 -13.369 11.429 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.300 -10.586 12.674 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.657 -11.008 10.982 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.920 -10.281 12.004 1.00 0.00 H new ATOM 44 N SER A 4 -14.730 -12.166 10.564 1.00 0.00 N ATOM 45 CA SER A 4 -16.026 -11.393 10.528 1.00 0.00 C ATOM 46 C SER A 4 -15.812 -9.901 10.214 1.00 0.00 C ATOM 47 O SER A 4 -16.662 -9.265 9.623 1.00 0.00 O ATOM 48 CB SER A 4 -16.666 -11.569 11.909 1.00 0.00 C ATOM 49 OG SER A 4 -18.079 -11.472 11.787 1.00 0.00 O ATOM 0 H SER A 4 -14.580 -12.769 9.755 1.00 0.00 H new ATOM 0 HA SER A 4 -16.667 -11.771 9.731 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.391 -12.536 12.329 1.00 0.00 H new ATOM 0 HB3 SER A 4 -16.295 -10.807 12.594 1.00 0.00 H new ATOM 0 HG SER A 4 -18.492 -11.586 12.668 1.00 0.00 H new ATOM 55 N HIS A 5 -14.697 -9.342 10.601 1.00 0.00 N ATOM 56 CA HIS A 5 -14.435 -7.893 10.329 1.00 0.00 C ATOM 57 C HIS A 5 -12.959 -7.565 10.576 1.00 0.00 C ATOM 58 O HIS A 5 -12.582 -7.070 11.623 1.00 0.00 O ATOM 59 CB HIS A 5 -15.338 -7.099 11.289 1.00 0.00 C ATOM 60 CG HIS A 5 -15.479 -7.811 12.613 1.00 0.00 C ATOM 61 ND1 HIS A 5 -14.390 -8.106 13.418 1.00 0.00 N ATOM 62 CD2 HIS A 5 -16.578 -8.296 13.280 1.00 0.00 C ATOM 63 CE1 HIS A 5 -14.851 -8.742 14.509 1.00 0.00 C ATOM 64 NE2 HIS A 5 -16.179 -8.884 14.476 1.00 0.00 N ATOM 0 H HIS A 5 -13.950 -9.828 11.097 1.00 0.00 H new ATOM 0 HA HIS A 5 -14.651 -7.638 9.292 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -14.920 -6.105 11.449 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -16.321 -6.962 10.839 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -13.415 -7.881 13.219 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -17.597 -8.231 12.929 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -14.224 -9.095 15.314 1.00 0.00 H new ATOM 72 N ALA A 6 -12.126 -7.840 9.609 1.00 0.00 N ATOM 73 CA ALA A 6 -10.664 -7.550 9.763 1.00 0.00 C ATOM 74 C ALA A 6 -10.277 -6.294 8.965 1.00 0.00 C ATOM 75 O ALA A 6 -9.204 -6.225 8.395 1.00 0.00 O ATOM 76 CB ALA A 6 -9.953 -8.786 9.203 1.00 0.00 C ATOM 0 H ALA A 6 -12.392 -8.254 8.716 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.391 -7.357 10.800 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.874 -8.651 9.280 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.250 -9.666 9.773 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.228 -8.921 8.157 1.00 0.00 H new ATOM 82 N ARG A 7 -11.147 -5.302 8.932 1.00 0.00 N ATOM 83 CA ARG A 7 -10.863 -4.028 8.185 1.00 0.00 C ATOM 84 C ARG A 7 -10.832 -4.270 6.663 1.00 0.00 C ATOM 85 O ARG A 7 -10.201 -5.199 6.192 1.00 0.00 O ATOM 86 CB ARG A 7 -9.499 -3.539 8.687 1.00 0.00 C ATOM 87 CG ARG A 7 -9.398 -2.021 8.502 1.00 0.00 C ATOM 88 CD ARG A 7 -7.992 -1.550 8.882 1.00 0.00 C ATOM 89 NE ARG A 7 -7.121 -1.955 7.738 1.00 0.00 N ATOM 90 CZ ARG A 7 -6.021 -1.297 7.486 1.00 0.00 C ATOM 91 NH1 ARG A 7 -5.075 -1.235 8.388 1.00 0.00 N ATOM 92 NH2 ARG A 7 -5.868 -0.698 6.334 1.00 0.00 N ATOM 0 H ARG A 7 -12.054 -5.324 9.398 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.643 -3.287 8.362 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.373 -3.797 9.739 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.699 -4.036 8.139 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.614 -1.755 7.467 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -10.141 -1.519 9.122 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.966 -0.471 9.034 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.660 -2.011 9.812 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.386 -2.747 7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.197 -1.700 9.287 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.216 -0.721 8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.607 -0.745 5.633 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.009 -0.184 6.137 1.00 0.00 H new ATOM 106 N PRO A 8 -11.523 -3.418 5.939 1.00 0.00 N ATOM 107 CA PRO A 8 -11.578 -3.539 4.457 1.00 0.00 C ATOM 108 C PRO A 8 -10.243 -3.115 3.825 1.00 0.00 C ATOM 109 O PRO A 8 -9.946 -1.940 3.704 1.00 0.00 O ATOM 110 CB PRO A 8 -12.699 -2.581 4.060 1.00 0.00 C ATOM 111 CG PRO A 8 -12.765 -1.578 5.168 1.00 0.00 C ATOM 112 CD PRO A 8 -12.311 -2.275 6.424 1.00 0.00 C ATOM 0 HA PRO A 8 -11.756 -4.560 4.120 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.487 -2.100 3.105 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.647 -3.108 3.948 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.127 -0.721 4.951 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.780 -1.198 5.284 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.711 -1.615 7.051 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.159 -2.603 7.026 1.00 0.00 H new ATOM 120 N ARG A 9 -9.440 -4.070 3.419 1.00 0.00 N ATOM 121 CA ARG A 9 -8.120 -3.737 2.790 1.00 0.00 C ATOM 122 C ARG A 9 -8.321 -3.020 1.445 1.00 0.00 C ATOM 123 O ARG A 9 -7.451 -2.295 0.995 1.00 0.00 O ATOM 124 CB ARG A 9 -7.421 -5.083 2.578 1.00 0.00 C ATOM 125 CG ARG A 9 -6.697 -5.495 3.863 1.00 0.00 C ATOM 126 CD ARG A 9 -5.434 -6.289 3.510 1.00 0.00 C ATOM 127 NE ARG A 9 -4.436 -5.266 3.082 1.00 0.00 N ATOM 128 CZ ARG A 9 -3.607 -4.753 3.953 1.00 0.00 C ATOM 129 NH1 ARG A 9 -2.499 -5.381 4.245 1.00 0.00 N ATOM 130 NH2 ARG A 9 -3.888 -3.614 4.531 1.00 0.00 N ATOM 0 H ARG A 9 -9.641 -5.067 3.496 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.534 -3.066 3.418 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.151 -5.843 2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.709 -5.009 1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.433 -4.611 4.443 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.356 -6.099 4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.073 -6.857 4.368 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.630 -7.006 2.713 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.400 -4.966 2.108 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.282 -6.270 3.794 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.851 -4.983 4.924 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.754 -3.126 4.302 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.241 -3.214 5.211 1.00 0.00 H new ATOM 144 N TRP A 10 -9.455 -3.215 0.806 1.00 0.00 N ATOM 145 CA TRP A 10 -9.713 -2.539 -0.509 1.00 0.00 C ATOM 146 C TRP A 10 -9.499 -1.026 -0.377 1.00 0.00 C ATOM 147 O TRP A 10 -9.650 -0.468 0.693 1.00 0.00 O ATOM 148 CB TRP A 10 -11.175 -2.849 -0.844 1.00 0.00 C ATOM 149 CG TRP A 10 -11.231 -3.931 -1.875 1.00 0.00 C ATOM 150 CD1 TRP A 10 -11.436 -3.732 -3.198 1.00 0.00 C ATOM 151 CD2 TRP A 10 -11.082 -5.370 -1.695 1.00 0.00 C ATOM 152 NE1 TRP A 10 -11.422 -4.956 -3.841 1.00 0.00 N ATOM 153 CE2 TRP A 10 -11.208 -5.996 -2.958 1.00 0.00 C ATOM 154 CE3 TRP A 10 -10.852 -6.184 -0.571 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -11.110 -7.380 -3.101 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -10.752 -7.578 -0.712 1.00 0.00 C ATOM 157 CH2 TRP A 10 -10.881 -8.175 -1.974 1.00 0.00 C ATOM 0 H TRP A 10 -10.212 -3.813 1.139 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.038 -2.889 -1.290 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.707 -3.160 0.055 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.672 -1.953 -1.214 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.586 -2.774 -3.674 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.554 -5.076 -4.845 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.752 -5.735 0.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.210 -7.834 -4.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.575 -8.194 0.157 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -10.804 -9.247 -2.075 1.00 0.00 H new ATOM 168 N PHE A 11 -9.128 -0.373 -1.461 1.00 0.00 N ATOM 169 CA PHE A 11 -8.869 1.113 -1.444 1.00 0.00 C ATOM 170 C PHE A 11 -7.496 1.415 -0.818 1.00 0.00 C ATOM 171 O PHE A 11 -6.754 2.241 -1.316 1.00 0.00 O ATOM 172 CB PHE A 11 -9.999 1.749 -0.620 1.00 0.00 C ATOM 173 CG PHE A 11 -10.133 3.210 -0.988 1.00 0.00 C ATOM 174 CD1 PHE A 11 -10.871 3.583 -2.119 1.00 0.00 C ATOM 175 CD2 PHE A 11 -9.521 4.190 -0.196 1.00 0.00 C ATOM 176 CE1 PHE A 11 -10.996 4.935 -2.457 1.00 0.00 C ATOM 177 CE2 PHE A 11 -9.646 5.542 -0.536 1.00 0.00 C ATOM 178 CZ PHE A 11 -10.384 5.915 -1.667 1.00 0.00 C ATOM 0 H PHE A 11 -8.991 -0.813 -2.371 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.853 1.520 -2.455 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.938 1.228 -0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.787 1.649 0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.343 2.827 -2.730 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.953 3.903 0.676 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -11.565 5.223 -3.328 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.173 6.298 0.074 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.481 6.958 -1.929 1.00 0.00 H new ATOM 188 N TRP A 12 -7.147 0.751 0.262 1.00 0.00 N ATOM 189 CA TRP A 12 -5.819 0.997 0.911 1.00 0.00 C ATOM 190 C TRP A 12 -4.678 0.325 0.130 1.00 0.00 C ATOM 191 O TRP A 12 -3.543 0.333 0.568 1.00 0.00 O ATOM 192 CB TRP A 12 -5.933 0.378 2.309 1.00 0.00 C ATOM 193 CG TRP A 12 -6.757 1.258 3.194 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.840 0.853 3.896 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.587 2.676 3.487 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.342 1.930 4.605 1.00 0.00 N ATOM 197 CE2 TRP A 12 -7.604 3.076 4.382 1.00 0.00 C ATOM 198 CE3 TRP A 12 -5.656 3.643 3.065 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.698 4.389 4.845 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -5.746 4.965 3.528 1.00 0.00 C ATOM 201 CH2 TRP A 12 -6.765 5.337 4.415 1.00 0.00 C ATOM 0 H TRP A 12 -7.727 0.049 0.721 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.588 2.062 0.942 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.387 -0.611 2.242 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.940 0.244 2.738 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.246 -0.148 3.902 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.157 1.883 5.217 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.867 3.366 2.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.485 4.670 5.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.026 5.700 3.199 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.830 6.356 4.766 1.00 0.00 H new ATOM 212 N PHE A 13 -4.956 -0.248 -1.017 1.00 0.00 N ATOM 213 CA PHE A 13 -3.868 -0.905 -1.809 1.00 0.00 C ATOM 214 C PHE A 13 -2.818 0.129 -2.217 1.00 0.00 C ATOM 215 O PHE A 13 -1.631 -0.132 -2.184 1.00 0.00 O ATOM 216 CB PHE A 13 -4.557 -1.499 -3.040 1.00 0.00 C ATOM 217 CG PHE A 13 -3.659 -2.544 -3.660 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.710 -3.867 -3.206 1.00 0.00 C ATOM 219 CD2 PHE A 13 -2.777 -2.189 -4.687 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.879 -4.836 -3.780 1.00 0.00 C ATOM 221 CE2 PHE A 13 -1.944 -3.158 -5.261 1.00 0.00 C ATOM 222 CZ PHE A 13 -1.996 -4.482 -4.807 1.00 0.00 C ATOM 0 H PHE A 13 -5.884 -0.289 -1.437 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.350 -1.674 -1.236 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.511 -1.944 -2.757 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.774 -0.714 -3.764 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.390 -4.140 -2.413 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.739 -1.168 -5.037 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.919 -5.857 -3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.262 -2.884 -6.053 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.355 -5.230 -5.249 1.00 0.00 H new ATOM 232 N SER A 14 -3.253 1.306 -2.581 1.00 0.00 N ATOM 233 CA SER A 14 -2.290 2.385 -2.972 1.00 0.00 C ATOM 234 C SER A 14 -1.410 2.741 -1.772 1.00 0.00 C ATOM 235 O SER A 14 -0.236 3.032 -1.908 1.00 0.00 O ATOM 236 CB SER A 14 -3.161 3.577 -3.381 1.00 0.00 C ATOM 237 OG SER A 14 -2.384 4.495 -4.140 1.00 0.00 O ATOM 0 H SER A 14 -4.237 1.571 -2.626 1.00 0.00 H new ATOM 0 HA SER A 14 -1.627 2.082 -3.783 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.013 3.234 -3.968 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.562 4.069 -2.495 1.00 0.00 H new ATOM 0 HG SER A 14 -2.942 5.257 -4.403 1.00 0.00 H new ATOM 243 N LEU A 15 -1.980 2.694 -0.597 1.00 0.00 N ATOM 244 CA LEU A 15 -1.206 2.999 0.643 1.00 0.00 C ATOM 245 C LEU A 15 -0.167 1.896 0.885 1.00 0.00 C ATOM 246 O LEU A 15 0.966 2.169 1.234 1.00 0.00 O ATOM 247 CB LEU A 15 -2.249 3.018 1.767 1.00 0.00 C ATOM 248 CG LEU A 15 -1.584 3.423 3.085 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.331 4.613 3.693 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.627 2.243 4.060 1.00 0.00 C ATOM 0 H LEU A 15 -2.959 2.455 -0.442 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.665 3.943 0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.048 3.718 1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.707 2.034 1.867 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.548 3.704 2.897 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.856 4.900 4.631 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.302 5.454 3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.368 4.334 3.882 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.154 2.530 4.999 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.664 1.963 4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.094 1.395 3.629 1.00 0.00 H new ATOM 262 N LEU A 16 -0.547 0.655 0.686 1.00 0.00 N ATOM 263 CA LEU A 16 0.414 -0.475 0.889 1.00 0.00 C ATOM 264 C LEU A 16 1.566 -0.369 -0.112 1.00 0.00 C ATOM 265 O LEU A 16 2.711 -0.616 0.215 1.00 0.00 O ATOM 266 CB LEU A 16 -0.405 -1.749 0.647 1.00 0.00 C ATOM 267 CG LEU A 16 0.296 -2.948 1.295 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.751 -3.875 1.919 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.083 -3.716 0.230 1.00 0.00 C ATOM 0 H LEU A 16 -1.483 0.377 0.391 1.00 0.00 H new ATOM 0 HA LEU A 16 0.858 -0.468 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.406 -1.633 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.522 -1.919 -0.423 1.00 0.00 H new ATOM 0 HG LEU A 16 0.978 -2.595 2.068 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.253 -4.728 2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.314 -3.330 2.677 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.432 -4.228 1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.582 -4.569 0.691 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.400 -4.069 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.828 -3.058 -0.217 1.00 0.00 H new ATOM 281 N LEU A 17 1.263 0.020 -1.321 1.00 0.00 N ATOM 282 CA LEU A 17 2.332 0.176 -2.357 1.00 0.00 C ATOM 283 C LEU A 17 3.325 1.252 -1.908 1.00 0.00 C ATOM 284 O LEU A 17 4.514 1.163 -2.155 1.00 0.00 O ATOM 285 CB LEU A 17 1.598 0.607 -3.632 1.00 0.00 C ATOM 286 CG LEU A 17 2.475 0.313 -4.854 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.603 -0.214 -5.997 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.177 1.599 -5.301 1.00 0.00 C ATOM 0 H LEU A 17 0.319 0.238 -1.640 1.00 0.00 H new ATOM 0 HA LEU A 17 2.900 -0.741 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.650 0.075 -3.716 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.364 1.671 -3.587 1.00 0.00 H new ATOM 0 HG LEU A 17 3.221 -0.437 -4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.228 -0.423 -6.865 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.104 -1.130 -5.681 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.856 0.535 -6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.801 1.390 -6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.431 2.349 -5.562 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.800 1.974 -4.489 1.00 0.00 H new ATOM 300 N LEU A 18 2.834 2.254 -1.228 1.00 0.00 N ATOM 301 CA LEU A 18 3.722 3.345 -0.724 1.00 0.00 C ATOM 302 C LEU A 18 4.593 2.814 0.416 1.00 0.00 C ATOM 303 O LEU A 18 5.757 3.150 0.530 1.00 0.00 O ATOM 304 CB LEU A 18 2.770 4.439 -0.222 1.00 0.00 C ATOM 305 CG LEU A 18 3.529 5.765 -0.095 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.670 6.903 -0.653 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.837 6.037 1.380 1.00 0.00 C ATOM 0 H LEU A 18 1.847 2.365 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 18 4.396 3.726 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.934 4.552 -0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.351 4.155 0.743 1.00 0.00 H new ATOM 0 HG LEU A 18 4.461 5.704 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.211 7.845 -0.562 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.449 6.711 -1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.738 6.964 -0.092 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.377 6.980 1.471 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.905 6.097 1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.449 5.228 1.779 1.00 0.00 H new ATOM 319 N ALA A 19 4.033 1.976 1.249 1.00 0.00 N ATOM 320 CA ALA A 19 4.815 1.395 2.383 1.00 0.00 C ATOM 321 C ALA A 19 5.946 0.514 1.837 1.00 0.00 C ATOM 322 O ALA A 19 7.050 0.521 2.348 1.00 0.00 O ATOM 323 CB ALA A 19 3.813 0.554 3.177 1.00 0.00 C ATOM 0 H ALA A 19 3.063 1.667 1.193 1.00 0.00 H new ATOM 0 HA ALA A 19 5.275 2.163 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.317 0.095 4.028 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.005 1.192 3.535 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.402 -0.225 2.535 1.00 0.00 H new ATOM 329 N ALA A 20 5.675 -0.235 0.793 1.00 0.00 N ATOM 330 CA ALA A 20 6.730 -1.110 0.196 1.00 0.00 C ATOM 331 C ALA A 20 7.884 -0.248 -0.337 1.00 0.00 C ATOM 332 O ALA A 20 9.042 -0.590 -0.186 1.00 0.00 O ATOM 333 CB ALA A 20 6.036 -1.851 -0.951 1.00 0.00 C ATOM 0 H ALA A 20 4.767 -0.277 0.330 1.00 0.00 H new ATOM 0 HA ALA A 20 7.155 -1.802 0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.749 -2.515 -1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.206 -2.437 -0.556 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.658 -1.129 -1.675 1.00 0.00 H new ATOM 339 N GLY A 21 7.570 0.873 -0.945 1.00 0.00 N ATOM 340 CA GLY A 21 8.640 1.770 -1.478 1.00 0.00 C ATOM 341 C GLY A 21 9.480 2.312 -0.315 1.00 0.00 C ATOM 342 O GLY A 21 10.684 2.450 -0.426 1.00 0.00 O ATOM 0 H GLY A 21 6.617 1.204 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.275 1.222 -2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.194 2.595 -2.034 1.00 0.00 H new ATOM 346 N VAL A 22 8.855 2.608 0.801 1.00 0.00 N ATOM 347 CA VAL A 22 9.617 3.131 1.981 1.00 0.00 C ATOM 348 C VAL A 22 10.615 2.068 2.465 1.00 0.00 C ATOM 349 O VAL A 22 11.746 2.375 2.794 1.00 0.00 O ATOM 350 CB VAL A 22 8.557 3.415 3.058 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.237 3.910 4.339 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.588 4.492 2.558 1.00 0.00 C ATOM 0 H VAL A 22 7.850 2.510 0.946 1.00 0.00 H new ATOM 0 HA VAL A 22 10.190 4.027 1.742 1.00 0.00 H new ATOM 0 HB VAL A 22 8.010 2.496 3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.481 4.110 5.098 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.925 3.147 4.704 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.789 4.826 4.127 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.838 4.691 3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.140 5.407 2.345 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.096 4.145 1.650 1.00 0.00 H new ATOM 362 N GLY A 23 10.204 0.820 2.496 1.00 0.00 N ATOM 363 CA GLY A 23 11.125 -0.269 2.943 1.00 0.00 C ATOM 364 C GLY A 23 12.296 -0.383 1.962 1.00 0.00 C ATOM 365 O GLY A 23 13.436 -0.524 2.363 1.00 0.00 O ATOM 0 H GLY A 23 9.269 0.512 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.496 -0.057 3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.587 -1.216 2.996 1.00 0.00 H new ATOM 369 N ILE A 24 12.026 -0.311 0.680 1.00 0.00 N ATOM 370 CA ILE A 24 13.127 -0.403 -0.331 1.00 0.00 C ATOM 371 C ILE A 24 14.045 0.821 -0.213 1.00 0.00 C ATOM 372 O ILE A 24 15.243 0.712 -0.368 1.00 0.00 O ATOM 373 CB ILE A 24 12.429 -0.432 -1.698 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.632 -1.734 -1.841 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.474 -0.355 -2.816 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.508 -1.538 -2.863 1.00 0.00 C ATOM 0 H ILE A 24 11.091 -0.193 0.290 1.00 0.00 H new ATOM 0 HA ILE A 24 13.749 -1.286 -0.185 1.00 0.00 H new ATOM 0 HB ILE A 24 11.754 0.421 -1.772 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.290 -2.542 -2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.214 -2.024 -0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.973 -0.376 -3.784 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.041 0.571 -2.721 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.152 -1.205 -2.740 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.942 -2.464 -2.964 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.844 -0.742 -2.526 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.937 -1.268 -3.828 1.00 0.00 H new ATOM 388 N TYR A 25 13.496 1.980 0.077 1.00 0.00 N ATOM 389 CA TYR A 25 14.358 3.197 0.222 1.00 0.00 C ATOM 390 C TYR A 25 15.315 3.018 1.409 1.00 0.00 C ATOM 391 O TYR A 25 16.401 3.564 1.428 1.00 0.00 O ATOM 392 CB TYR A 25 13.401 4.362 0.473 1.00 0.00 C ATOM 393 CG TYR A 25 14.135 5.658 0.234 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.168 6.218 -1.049 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.788 6.298 1.295 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.851 7.419 -1.270 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.471 7.499 1.073 1.00 0.00 C ATOM 398 CZ TYR A 25 15.502 8.060 -0.209 1.00 0.00 C ATOM 399 OH TYR A 25 16.176 9.243 -0.428 1.00 0.00 O ATOM 0 H TYR A 25 12.498 2.134 0.218 1.00 0.00 H new ATOM 0 HA TYR A 25 14.968 3.373 -0.664 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.538 4.290 -0.189 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.023 4.326 1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.667 5.723 -1.868 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.764 5.865 2.284 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.876 7.852 -2.259 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.974 7.993 1.891 1.00 0.00 H new ATOM 0 HH TYR A 25 16.570 9.555 0.413 1.00 0.00 H new ATOM 409 N LEU A 26 14.927 2.235 2.385 1.00 0.00 N ATOM 410 CA LEU A 26 15.825 1.987 3.552 1.00 0.00 C ATOM 411 C LEU A 26 16.851 0.907 3.178 1.00 0.00 C ATOM 412 O LEU A 26 17.904 0.804 3.775 1.00 0.00 O ATOM 413 CB LEU A 26 14.905 1.493 4.673 1.00 0.00 C ATOM 414 CG LEU A 26 14.516 2.667 5.574 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.216 2.340 6.310 1.00 0.00 C ATOM 416 CD2 LEU A 26 15.629 2.918 6.595 1.00 0.00 C ATOM 0 H LEU A 26 14.027 1.757 2.423 1.00 0.00 H new ATOM 0 HA LEU A 26 16.377 2.876 3.855 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.011 1.036 4.248 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.409 0.724 5.258 1.00 0.00 H new ATOM 0 HG LEU A 26 14.373 3.559 4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.940 3.177 6.951 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.422 2.162 5.585 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.358 1.447 6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.352 3.754 7.237 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.772 2.025 7.204 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.556 3.153 6.072 1.00 0.00 H new ATOM 428 N LEU A 27 16.543 0.103 2.181 1.00 0.00 N ATOM 429 CA LEU A 27 17.483 -0.973 1.747 1.00 0.00 C ATOM 430 C LEU A 27 17.641 -0.980 0.208 1.00 0.00 C ATOM 431 O LEU A 27 17.477 -2.012 -0.417 1.00 0.00 O ATOM 432 CB LEU A 27 16.803 -2.265 2.226 1.00 0.00 C ATOM 433 CG LEU A 27 17.835 -3.228 2.832 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.987 -3.456 1.851 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.384 -2.638 4.136 1.00 0.00 C ATOM 0 H LEU A 27 15.674 0.151 1.650 1.00 0.00 H new ATOM 0 HA LEU A 27 18.486 -0.844 2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.040 -2.027 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.296 -2.746 1.390 1.00 0.00 H new ATOM 0 HG LEU A 27 17.349 -4.182 3.037 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.711 -4.140 2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.599 -3.885 0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 27 19.473 -2.505 1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.116 -3.322 4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.860 -1.680 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.566 -2.492 4.842 1.00 0.00 H new ATOM 447 N PRO A 28 17.952 0.167 -0.367 1.00 0.00 N ATOM 448 CA PRO A 28 18.120 0.266 -1.835 1.00 0.00 C ATOM 449 C PRO A 28 19.590 0.066 -2.245 1.00 0.00 C ATOM 450 O PRO A 28 19.887 -0.195 -3.396 1.00 0.00 O ATOM 451 CB PRO A 28 17.668 1.693 -2.127 1.00 0.00 C ATOM 452 CG PRO A 28 17.870 2.462 -0.848 1.00 0.00 C ATOM 453 CD PRO A 28 18.168 1.473 0.259 1.00 0.00 C ATOM 0 HA PRO A 28 17.560 -0.492 -2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.250 2.128 -2.940 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.623 1.716 -2.435 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.692 3.170 -0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.979 3.042 -0.609 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.190 1.577 0.623 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.508 1.620 1.114 1.00 0.00 H new ATOM 461 N ASN A 29 20.509 0.197 -1.316 1.00 0.00 N ATOM 462 CA ASN A 29 21.959 0.026 -1.653 1.00 0.00 C ATOM 463 C ASN A 29 22.266 -1.436 -2.002 1.00 0.00 C ATOM 464 O ASN A 29 23.065 -1.714 -2.877 1.00 0.00 O ATOM 465 CB ASN A 29 22.721 0.444 -0.390 1.00 0.00 C ATOM 466 CG ASN A 29 22.357 1.886 -0.017 1.00 0.00 C ATOM 467 OD1 ASN A 29 22.408 2.772 -0.845 1.00 0.00 O ATOM 468 ND2 ASN A 29 21.988 2.158 1.205 1.00 0.00 N ATOM 0 H ASN A 29 20.317 0.415 -0.338 1.00 0.00 H new ATOM 0 HA ASN A 29 22.244 0.623 -2.519 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.475 -0.227 0.433 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.795 0.362 -0.558 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.743 3.114 1.463 1.00 0.00 H new ATOM 0 HD22 ASN A 29 21.945 1.415 1.902 1.00 0.00 H new ATOM 475 N ARG A 30 21.643 -2.369 -1.326 1.00 0.00 N ATOM 476 CA ARG A 30 21.899 -3.811 -1.618 1.00 0.00 C ATOM 477 C ARG A 30 20.582 -4.532 -1.931 1.00 0.00 C ATOM 478 O ARG A 30 20.527 -5.201 -2.948 1.00 0.00 O ATOM 479 CB ARG A 30 22.534 -4.371 -0.341 1.00 0.00 C ATOM 480 CG ARG A 30 24.042 -4.104 -0.358 1.00 0.00 C ATOM 481 CD ARG A 30 24.728 -5.098 -1.301 1.00 0.00 C ATOM 482 NE ARG A 30 26.115 -4.577 -1.467 1.00 0.00 N ATOM 483 CZ ARG A 30 27.135 -5.296 -1.080 1.00 0.00 C ATOM 484 NH1 ARG A 30 27.472 -5.319 0.183 1.00 0.00 N ATOM 485 NH2 ARG A 30 27.812 -5.991 -1.955 1.00 0.00 N ATOM 486 OXT ARG A 30 19.652 -4.402 -1.151 1.00 0.00 O ATOM 0 H ARG A 30 20.967 -2.193 -0.583 1.00 0.00 H new ATOM 0 HA ARG A 30 22.546 -3.948 -2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.082 -3.907 0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.345 -5.442 -0.268 1.00 0.00 H new ATOM 0 HG2 ARG A 30 24.237 -3.083 -0.685 1.00 0.00 H new ATOM 0 HG3 ARG A 30 24.450 -4.200 0.648 1.00 0.00 H new ATOM 0 HD2 ARG A 30 24.732 -6.103 -0.880 1.00 0.00 H new ATOM 0 HD3 ARG A 30 24.211 -5.155 -2.259 1.00 0.00 H new ATOM 0 HE ARG A 30 26.268 -3.658 -1.883 1.00 0.00 H new ATOM 0 HH11 ARG A 30 26.939 -4.777 0.863 1.00 0.00 H new ATOM 0 HH12 ARG A 30 28.268 -5.879 0.488 1.00 0.00 H new ATOM 0 HH21 ARG A 30 27.544 -5.972 -2.939 1.00 0.00 H new ATOM 0 HH22 ARG A 30 28.608 -6.553 -1.654 1.00 0.00 H new TER 500 ARG A 30