USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 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+ 161:sc= 0.00504 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0252 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0013 X(o=-0.0013,f=-0.0013) USER MOD Single : A 14 SER OG : rot 180:sc=-0.00545 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -16.783 -1.130 6.608 1.00 0.00 N ATOM 2 CA HIS A 1 -17.009 -2.184 7.644 1.00 0.00 C ATOM 3 C HIS A 1 -16.072 -3.375 7.406 1.00 0.00 C ATOM 4 O HIS A 1 -15.525 -3.541 6.331 1.00 0.00 O ATOM 5 CB HIS A 1 -18.472 -2.609 7.474 1.00 0.00 C ATOM 6 CG HIS A 1 -19.263 -2.188 8.682 1.00 0.00 C ATOM 7 ND1 HIS A 1 -19.944 -0.981 8.738 1.00 0.00 N ATOM 8 CD2 HIS A 1 -19.490 -2.802 9.889 1.00 0.00 C ATOM 9 CE1 HIS A 1 -20.542 -0.909 9.941 1.00 0.00 C ATOM 10 NE2 HIS A 1 -20.297 -1.992 10.682 1.00 0.00 N ATOM 0 H1 HIS A 1 -17.607 -0.496 6.572 1.00 0.00 H new ATOM 0 H2 HIS A 1 -15.934 -0.581 6.851 1.00 0.00 H new ATOM 0 H3 HIS A 1 -16.651 -1.579 5.679 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.807 -1.818 8.651 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -18.891 -2.155 6.576 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.535 -3.689 7.344 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -19.101 -3.767 10.179 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -21.147 -0.076 10.268 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -20.630 -2.184 11.627 1.00 0.00 H new ATOM 17 N SER A 2 -15.886 -4.205 8.403 1.00 0.00 N ATOM 18 CA SER A 2 -14.986 -5.391 8.244 1.00 0.00 C ATOM 19 C SER A 2 -15.808 -6.689 8.220 1.00 0.00 C ATOM 20 O SER A 2 -15.498 -7.645 8.905 1.00 0.00 O ATOM 21 CB SER A 2 -14.057 -5.354 9.464 1.00 0.00 C ATOM 22 OG SER A 2 -14.821 -5.106 10.640 1.00 0.00 O ATOM 0 H SER A 2 -16.319 -4.113 9.322 1.00 0.00 H new ATOM 0 HA SER A 2 -14.426 -5.361 7.309 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.525 -6.301 9.557 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.304 -4.576 9.337 1.00 0.00 H new ATOM 0 HG SER A 2 -14.226 -5.085 11.418 1.00 0.00 H new ATOM 28 N VAL A 3 -16.852 -6.728 7.426 1.00 0.00 N ATOM 29 CA VAL A 3 -17.697 -7.965 7.346 1.00 0.00 C ATOM 30 C VAL A 3 -17.774 -8.475 5.899 1.00 0.00 C ATOM 31 O VAL A 3 -18.758 -9.064 5.489 1.00 0.00 O ATOM 32 CB VAL A 3 -19.089 -7.551 7.846 1.00 0.00 C ATOM 33 CG1 VAL A 3 -19.022 -7.217 9.339 1.00 0.00 C ATOM 34 CG2 VAL A 3 -19.587 -6.324 7.071 1.00 0.00 C ATOM 0 H VAL A 3 -17.156 -5.958 6.830 1.00 0.00 H new ATOM 0 HA VAL A 3 -17.279 -8.775 7.944 1.00 0.00 H new ATOM 0 HB VAL A 3 -19.781 -8.378 7.686 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -20.011 -6.924 9.691 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -18.685 -8.093 9.893 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -18.322 -6.396 9.497 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -20.575 -6.040 7.435 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -18.894 -5.495 7.218 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -19.646 -6.564 6.009 1.00 0.00 H new ATOM 44 N SER A 4 -16.739 -8.258 5.127 1.00 0.00 N ATOM 45 CA SER A 4 -16.737 -8.728 3.709 1.00 0.00 C ATOM 46 C SER A 4 -15.577 -9.699 3.480 1.00 0.00 C ATOM 47 O SER A 4 -15.778 -10.880 3.275 1.00 0.00 O ATOM 48 CB SER A 4 -16.565 -7.460 2.867 1.00 0.00 C ATOM 49 OG SER A 4 -17.816 -6.792 2.759 1.00 0.00 O ATOM 0 H SER A 4 -15.891 -7.773 5.420 1.00 0.00 H new ATOM 0 HA SER A 4 -17.650 -9.262 3.446 1.00 0.00 H new ATOM 0 HB2 SER A 4 -15.827 -6.802 3.327 1.00 0.00 H new ATOM 0 HB3 SER A 4 -16.190 -7.716 1.876 1.00 0.00 H new ATOM 0 HG SER A 4 -17.708 -5.979 2.222 1.00 0.00 H new ATOM 55 N HIS A 5 -14.370 -9.207 3.521 1.00 0.00 N ATOM 56 CA HIS A 5 -13.178 -10.089 3.312 1.00 0.00 C ATOM 57 C HIS A 5 -12.152 -9.906 4.443 1.00 0.00 C ATOM 58 O HIS A 5 -10.993 -10.246 4.294 1.00 0.00 O ATOM 59 CB HIS A 5 -12.580 -9.640 1.975 1.00 0.00 C ATOM 60 CG HIS A 5 -13.477 -10.071 0.845 1.00 0.00 C ATOM 61 ND1 HIS A 5 -14.304 -9.180 0.180 1.00 0.00 N ATOM 62 CD2 HIS A 5 -13.688 -11.292 0.255 1.00 0.00 C ATOM 63 CE1 HIS A 5 -14.968 -9.873 -0.764 1.00 0.00 C ATOM 64 NE2 HIS A 5 -14.630 -11.165 -0.761 1.00 0.00 N ATOM 0 H HIS A 5 -14.153 -8.225 3.691 1.00 0.00 H new ATOM 0 HA HIS A 5 -13.453 -11.144 3.310 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -12.462 -8.556 1.965 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.587 -10.070 1.848 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -13.197 -12.212 0.537 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -15.687 -9.437 -1.442 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -14.986 -11.900 -1.372 1.00 0.00 H new ATOM 72 N ALA A 6 -12.573 -9.370 5.571 1.00 0.00 N ATOM 73 CA ALA A 6 -11.636 -9.153 6.725 1.00 0.00 C ATOM 74 C ALA A 6 -10.386 -8.371 6.285 1.00 0.00 C ATOM 75 O ALA A 6 -9.304 -8.568 6.808 1.00 0.00 O ATOM 76 CB ALA A 6 -11.258 -10.559 7.205 1.00 0.00 C ATOM 0 H ALA A 6 -13.534 -9.072 5.741 1.00 0.00 H new ATOM 0 HA ALA A 6 -12.100 -8.563 7.515 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.573 -10.483 8.049 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.157 -11.092 7.514 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.775 -11.103 6.393 1.00 0.00 H new ATOM 82 N ARG A 7 -10.529 -7.481 5.331 1.00 0.00 N ATOM 83 CA ARG A 7 -9.353 -6.687 4.864 1.00 0.00 C ATOM 84 C ARG A 7 -9.811 -5.312 4.356 1.00 0.00 C ATOM 85 O ARG A 7 -10.188 -5.172 3.207 1.00 0.00 O ATOM 86 CB ARG A 7 -8.741 -7.513 3.726 1.00 0.00 C ATOM 87 CG ARG A 7 -7.389 -6.914 3.323 1.00 0.00 C ATOM 88 CD ARG A 7 -6.377 -7.121 4.455 1.00 0.00 C ATOM 89 NE ARG A 7 -5.332 -6.081 4.234 1.00 0.00 N ATOM 90 CZ ARG A 7 -4.073 -6.373 4.417 1.00 0.00 C ATOM 91 NH1 ARG A 7 -3.447 -7.129 3.553 1.00 0.00 N ATOM 92 NH2 ARG A 7 -3.442 -5.909 5.463 1.00 0.00 N ATOM 0 H ARG A 7 -11.408 -7.272 4.858 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.633 -6.504 5.661 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.611 -8.548 4.044 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.415 -7.525 2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.029 -7.386 2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.500 -5.851 3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.848 -7.006 5.431 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.949 -8.123 4.424 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.601 -5.142 3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.943 -7.490 2.738 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.463 -7.358 3.694 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.933 -5.320 6.135 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.458 -6.136 5.607 1.00 0.00 H new ATOM 106 N PRO A 8 -9.757 -4.337 5.233 1.00 0.00 N ATOM 107 CA PRO A 8 -10.167 -2.957 4.867 1.00 0.00 C ATOM 108 C PRO A 8 -9.100 -2.299 3.977 1.00 0.00 C ATOM 109 O PRO A 8 -8.179 -1.665 4.460 1.00 0.00 O ATOM 110 CB PRO A 8 -10.279 -2.245 6.215 1.00 0.00 C ATOM 111 CG PRO A 8 -9.375 -3.005 7.134 1.00 0.00 C ATOM 112 CD PRO A 8 -9.317 -4.426 6.634 1.00 0.00 C ATOM 0 HA PRO A 8 -11.096 -2.920 4.298 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.974 -1.202 6.136 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.306 -2.250 6.579 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.379 -2.561 7.147 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.751 -2.973 8.156 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.309 -4.833 6.709 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.969 -5.079 7.215 1.00 0.00 H new ATOM 120 N ARG A 9 -9.219 -2.450 2.680 1.00 0.00 N ATOM 121 CA ARG A 9 -8.217 -1.841 1.755 1.00 0.00 C ATOM 122 C ARG A 9 -8.895 -0.785 0.866 1.00 0.00 C ATOM 123 O ARG A 9 -8.826 0.393 1.153 1.00 0.00 O ATOM 124 CB ARG A 9 -7.676 -3.012 0.923 1.00 0.00 C ATOM 125 CG ARG A 9 -6.165 -3.149 1.137 1.00 0.00 C ATOM 126 CD ARG A 9 -5.488 -3.454 -0.203 1.00 0.00 C ATOM 127 NE ARG A 9 -4.119 -3.930 0.144 1.00 0.00 N ATOM 128 CZ ARG A 9 -3.661 -5.040 -0.377 1.00 0.00 C ATOM 129 NH1 ARG A 9 -4.065 -6.192 0.088 1.00 0.00 N ATOM 130 NH2 ARG A 9 -2.802 -4.993 -1.363 1.00 0.00 N ATOM 0 H ARG A 9 -9.968 -2.970 2.223 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.414 -1.329 2.285 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.178 -3.936 1.210 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.889 -2.848 -0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.761 -2.229 1.560 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.958 -3.946 1.851 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.039 -4.213 -0.758 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.447 -2.566 -0.834 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.539 -3.391 0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.736 -6.225 0.855 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.709 -7.058 -0.316 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.490 -4.092 -1.725 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.445 -5.857 -1.770 1.00 0.00 H new ATOM 144 N TRP A 10 -9.556 -1.203 -0.197 1.00 0.00 N ATOM 145 CA TRP A 10 -10.252 -0.241 -1.119 1.00 0.00 C ATOM 146 C TRP A 10 -9.334 0.943 -1.489 1.00 0.00 C ATOM 147 O TRP A 10 -8.570 0.863 -2.432 1.00 0.00 O ATOM 148 CB TRP A 10 -11.497 0.229 -0.350 1.00 0.00 C ATOM 149 CG TRP A 10 -12.664 -0.634 -0.716 1.00 0.00 C ATOM 150 CD1 TRP A 10 -12.988 -1.802 -0.112 1.00 0.00 C ATOM 151 CD2 TRP A 10 -13.665 -0.419 -1.753 1.00 0.00 C ATOM 152 NE1 TRP A 10 -14.123 -2.317 -0.714 1.00 0.00 N ATOM 153 CE2 TRP A 10 -14.579 -1.500 -1.730 1.00 0.00 C ATOM 154 CE3 TRP A 10 -13.868 0.600 -2.702 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -15.653 -1.569 -2.617 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -14.950 0.533 -3.596 1.00 0.00 C ATOM 157 CH2 TRP A 10 -15.840 -0.548 -3.553 1.00 0.00 C ATOM 0 H TRP A 10 -9.642 -2.183 -0.466 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.520 -0.710 -2.066 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.315 0.178 0.724 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.713 1.271 -0.587 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.449 -2.257 0.706 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.568 -3.193 -0.441 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.188 1.438 -2.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -16.335 -2.405 -2.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -15.096 1.320 -4.321 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -16.670 -0.592 -4.243 1.00 0.00 H new ATOM 168 N PHE A 11 -9.400 2.033 -0.758 1.00 0.00 N ATOM 169 CA PHE A 11 -8.530 3.212 -1.071 1.00 0.00 C ATOM 170 C PHE A 11 -7.131 3.038 -0.455 1.00 0.00 C ATOM 171 O PHE A 11 -6.161 3.584 -0.948 1.00 0.00 O ATOM 172 CB PHE A 11 -9.251 4.412 -0.442 1.00 0.00 C ATOM 173 CG PHE A 11 -8.377 5.643 -0.534 1.00 0.00 C ATOM 174 CD1 PHE A 11 -8.346 6.396 -1.714 1.00 0.00 C ATOM 175 CD2 PHE A 11 -7.594 6.028 0.562 1.00 0.00 C ATOM 176 CE1 PHE A 11 -7.534 7.532 -1.798 1.00 0.00 C ATOM 177 CE2 PHE A 11 -6.783 7.165 0.477 1.00 0.00 C ATOM 178 CZ PHE A 11 -6.752 7.917 -0.703 1.00 0.00 C ATOM 0 H PHE A 11 -10.020 2.156 0.043 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.381 3.336 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.197 4.588 -0.954 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.487 4.200 0.601 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.949 6.100 -2.560 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.616 5.447 1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.511 8.112 -2.709 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.181 7.463 1.323 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.125 8.794 -0.769 1.00 0.00 H new ATOM 188 N TRP A 12 -7.019 2.289 0.618 1.00 0.00 N ATOM 189 CA TRP A 12 -5.681 2.091 1.271 1.00 0.00 C ATOM 190 C TRP A 12 -4.757 1.207 0.421 1.00 0.00 C ATOM 191 O TRP A 12 -3.625 0.959 0.793 1.00 0.00 O ATOM 192 CB TRP A 12 -5.972 1.411 2.615 1.00 0.00 C ATOM 193 CG TRP A 12 -6.874 2.273 3.445 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.996 1.844 4.065 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.751 3.692 3.755 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.571 2.907 4.737 1.00 0.00 N ATOM 197 CE2 TRP A 12 -7.842 4.069 4.575 1.00 0.00 C ATOM 198 CE3 TRP A 12 -5.811 4.680 3.407 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.994 5.377 5.034 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -5.962 5.998 3.868 1.00 0.00 C ATOM 201 CH2 TRP A 12 -7.051 6.346 4.679 1.00 0.00 C ATOM 0 H TRP A 12 -7.795 1.806 1.070 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.167 3.044 1.392 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.438 0.440 2.447 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.039 1.228 3.148 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.381 0.835 4.040 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.429 2.841 5.285 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.969 4.423 2.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.834 5.640 5.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.234 6.748 3.596 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.161 7.362 5.029 1.00 0.00 H new ATOM 212 N PHE A 13 -5.215 0.734 -0.713 1.00 0.00 N ATOM 213 CA PHE A 13 -4.342 -0.126 -1.576 1.00 0.00 C ATOM 214 C PHE A 13 -3.103 0.656 -2.017 1.00 0.00 C ATOM 215 O PHE A 13 -2.004 0.135 -2.040 1.00 0.00 O ATOM 216 CB PHE A 13 -5.210 -0.497 -2.783 1.00 0.00 C ATOM 217 CG PHE A 13 -4.562 -1.624 -3.555 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.522 -1.352 -4.453 1.00 0.00 C ATOM 219 CD2 PHE A 13 -5.003 -2.940 -3.372 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.926 -2.396 -5.170 1.00 0.00 C ATOM 221 CE2 PHE A 13 -4.405 -3.984 -4.088 1.00 0.00 C ATOM 222 CZ PHE A 13 -3.366 -3.713 -4.987 1.00 0.00 C ATOM 0 H PHE A 13 -6.152 0.905 -1.078 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.986 -1.012 -1.050 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.203 -0.797 -2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.340 0.371 -3.429 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.180 -0.337 -4.592 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.804 -3.150 -2.679 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.126 -2.186 -5.865 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.745 -4.999 -3.947 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.905 -4.519 -5.539 1.00 0.00 H new ATOM 232 N SER A 14 -3.277 1.908 -2.347 1.00 0.00 N ATOM 233 CA SER A 14 -2.112 2.749 -2.767 1.00 0.00 C ATOM 234 C SER A 14 -1.153 2.918 -1.587 1.00 0.00 C ATOM 235 O SER A 14 0.055 2.925 -1.746 1.00 0.00 O ATOM 236 CB SER A 14 -2.706 4.097 -3.190 1.00 0.00 C ATOM 237 OG SER A 14 -3.443 4.654 -2.108 1.00 0.00 O ATOM 0 H SER A 14 -4.177 2.388 -2.345 1.00 0.00 H new ATOM 0 HA SER A 14 -1.546 2.299 -3.582 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.910 4.779 -3.490 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.355 3.964 -4.055 1.00 0.00 H new ATOM 0 HG SER A 14 -3.821 5.517 -2.379 1.00 0.00 H new ATOM 243 N LEU A 15 -1.697 3.027 -0.405 1.00 0.00 N ATOM 244 CA LEU A 15 -0.853 3.170 0.820 1.00 0.00 C ATOM 245 C LEU A 15 -0.031 1.891 1.030 1.00 0.00 C ATOM 246 O LEU A 15 1.141 1.944 1.355 1.00 0.00 O ATOM 247 CB LEU A 15 -1.854 3.370 1.964 1.00 0.00 C ATOM 248 CG LEU A 15 -1.107 3.641 3.273 1.00 0.00 C ATOM 249 CD1 LEU A 15 -1.721 4.858 3.970 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.226 2.419 4.189 1.00 0.00 C ATOM 0 H LEU A 15 -2.702 3.023 -0.232 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.146 3.997 0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.518 4.204 1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.480 2.484 2.070 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.057 3.836 3.057 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.189 5.051 4.902 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.640 5.729 3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.771 4.662 4.186 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.695 2.610 5.121 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.277 2.226 4.403 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.791 1.550 3.695 1.00 0.00 H new ATOM 262 N LEU A 16 -0.638 0.742 0.825 1.00 0.00 N ATOM 263 CA LEU A 16 0.104 -0.546 0.992 1.00 0.00 C ATOM 264 C LEU A 16 1.186 -0.666 -0.083 1.00 0.00 C ATOM 265 O LEU A 16 2.263 -1.176 0.160 1.00 0.00 O ATOM 266 CB LEU A 16 -0.951 -1.649 0.834 1.00 0.00 C ATOM 267 CG LEU A 16 -0.467 -2.924 1.536 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.613 -3.537 2.346 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.015 -3.932 0.489 1.00 0.00 C ATOM 0 H LEU A 16 -1.615 0.644 0.549 1.00 0.00 H new ATOM 0 HA LEU A 16 0.605 -0.613 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.900 -1.324 1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.129 -1.848 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 16 0.354 -2.675 2.208 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.264 -4.442 2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.953 -2.821 3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.438 -3.785 1.679 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.359 -4.838 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.806 -4.178 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.836 -3.499 -0.083 1.00 0.00 H new ATOM 281 N LEU A 17 0.909 -0.172 -1.258 1.00 0.00 N ATOM 282 CA LEU A 17 1.920 -0.217 -2.357 1.00 0.00 C ATOM 283 C LEU A 17 3.094 0.698 -1.997 1.00 0.00 C ATOM 284 O LEU A 17 4.235 0.428 -2.324 1.00 0.00 O ATOM 285 CB LEU A 17 1.189 0.298 -3.602 1.00 0.00 C ATOM 286 CG LEU A 17 1.850 -0.271 -4.860 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.307 -1.675 -5.135 1.00 0.00 C ATOM 288 CD2 LEU A 17 1.536 0.637 -6.052 1.00 0.00 C ATOM 0 H LEU A 17 0.021 0.264 -1.507 1.00 0.00 H new ATOM 0 HA LEU A 17 2.322 -1.217 -2.521 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.140 0.005 -3.567 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.215 1.387 -3.627 1.00 0.00 H new ATOM 0 HG LEU A 17 2.929 -0.322 -4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.779 -2.078 -6.031 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.527 -2.323 -4.286 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.228 -1.625 -5.284 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.005 0.234 -6.950 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.457 0.686 -6.198 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.922 1.638 -5.859 1.00 0.00 H new ATOM 300 N LEU A 18 2.808 1.767 -1.301 1.00 0.00 N ATOM 301 CA LEU A 18 3.881 2.715 -0.876 1.00 0.00 C ATOM 302 C LEU A 18 4.724 2.082 0.235 1.00 0.00 C ATOM 303 O LEU A 18 5.907 2.343 0.353 1.00 0.00 O ATOM 304 CB LEU A 18 3.140 3.954 -0.361 1.00 0.00 C ATOM 305 CG LEU A 18 4.006 5.201 -0.569 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.117 6.381 -0.968 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.741 5.537 0.731 1.00 0.00 C ATOM 0 H LEU A 18 1.867 2.027 -1.006 1.00 0.00 H new ATOM 0 HA LEU A 18 4.563 2.966 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.192 4.067 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.906 3.835 0.697 1.00 0.00 H new ATOM 0 HG LEU A 18 4.732 5.008 -1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.734 7.268 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.593 6.145 -1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.390 6.572 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.357 6.424 0.582 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.014 5.728 1.521 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.376 4.699 1.017 1.00 0.00 H new ATOM 319 N ALA A 19 4.121 1.242 1.038 1.00 0.00 N ATOM 320 CA ALA A 19 4.874 0.568 2.142 1.00 0.00 C ATOM 321 C ALA A 19 6.017 -0.275 1.561 1.00 0.00 C ATOM 322 O ALA A 19 7.118 -0.282 2.079 1.00 0.00 O ATOM 323 CB ALA A 19 3.849 -0.327 2.842 1.00 0.00 C ATOM 0 H ALA A 19 3.134 0.992 0.977 1.00 0.00 H new ATOM 0 HA ALA A 19 5.322 1.284 2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.329 -0.855 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.035 0.286 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.451 -1.050 2.130 1.00 0.00 H new ATOM 329 N ALA A 20 5.763 -0.972 0.478 1.00 0.00 N ATOM 330 CA ALA A 20 6.834 -1.805 -0.154 1.00 0.00 C ATOM 331 C ALA A 20 7.951 -0.898 -0.690 1.00 0.00 C ATOM 332 O ALA A 20 9.121 -1.221 -0.597 1.00 0.00 O ATOM 333 CB ALA A 20 6.146 -2.545 -1.302 1.00 0.00 C ATOM 0 H ALA A 20 4.860 -0.999 0.005 1.00 0.00 H new ATOM 0 HA ALA A 20 7.291 -2.497 0.553 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.871 -3.178 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.341 -3.164 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.735 -1.822 -2.006 1.00 0.00 H new ATOM 339 N GLY A 21 7.592 0.240 -1.240 1.00 0.00 N ATOM 340 CA GLY A 21 8.621 1.182 -1.773 1.00 0.00 C ATOM 341 C GLY A 21 9.473 1.715 -0.615 1.00 0.00 C ATOM 342 O GLY A 21 10.676 1.837 -0.732 1.00 0.00 O ATOM 0 H GLY A 21 6.627 0.554 -1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.254 0.673 -2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.138 2.009 -2.294 1.00 0.00 H new ATOM 346 N VAL A 22 8.857 2.024 0.504 1.00 0.00 N ATOM 347 CA VAL A 22 9.634 2.539 1.677 1.00 0.00 C ATOM 348 C VAL A 22 10.622 1.468 2.160 1.00 0.00 C ATOM 349 O VAL A 22 11.737 1.773 2.538 1.00 0.00 O ATOM 350 CB VAL A 22 8.589 2.844 2.760 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.294 3.229 4.065 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.702 4.009 2.306 1.00 0.00 C ATOM 0 H VAL A 22 7.852 1.942 0.654 1.00 0.00 H new ATOM 0 HA VAL A 22 10.218 3.425 1.428 1.00 0.00 H new ATOM 0 HB VAL A 22 7.976 1.958 2.923 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.549 3.445 4.831 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.925 2.404 4.395 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.910 4.113 3.899 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.961 4.224 3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.319 4.892 2.139 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.195 3.740 1.379 1.00 0.00 H new ATOM 362 N GLY A 23 10.223 0.215 2.140 1.00 0.00 N ATOM 363 CA GLY A 23 11.139 -0.879 2.584 1.00 0.00 C ATOM 364 C GLY A 23 12.399 -0.866 1.711 1.00 0.00 C ATOM 365 O GLY A 23 13.509 -0.902 2.209 1.00 0.00 O ATOM 0 H GLY A 23 9.300 -0.094 1.834 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.407 -0.743 3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.638 -1.844 2.506 1.00 0.00 H new ATOM 369 N ILE A 24 12.233 -0.800 0.412 1.00 0.00 N ATOM 370 CA ILE A 24 13.421 -0.765 -0.496 1.00 0.00 C ATOM 371 C ILE A 24 14.120 0.595 -0.376 1.00 0.00 C ATOM 372 O ILE A 24 15.330 0.676 -0.429 1.00 0.00 O ATOM 373 CB ILE A 24 12.864 -0.977 -1.912 1.00 0.00 C ATOM 374 CG1 ILE A 24 12.299 -2.400 -2.042 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.977 -0.774 -2.946 1.00 0.00 C ATOM 376 CD1 ILE A 24 13.380 -3.430 -1.693 1.00 0.00 C ATOM 0 H ILE A 24 11.328 -0.769 -0.057 1.00 0.00 H new ATOM 0 HA ILE A 24 14.159 -1.528 -0.247 1.00 0.00 H new ATOM 0 HB ILE A 24 12.069 -0.254 -2.091 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.442 -2.521 -1.379 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.942 -2.566 -3.058 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.575 -0.926 -3.948 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.371 0.239 -2.863 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.778 -1.491 -2.764 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.969 -4.435 -1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 24 14.224 -3.317 -2.374 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.717 -3.271 -0.668 1.00 0.00 H new ATOM 388 N TYR A 25 13.372 1.661 -0.195 1.00 0.00 N ATOM 389 CA TYR A 25 14.013 3.005 -0.047 1.00 0.00 C ATOM 390 C TYR A 25 14.850 3.038 1.238 1.00 0.00 C ATOM 391 O TYR A 25 15.822 3.761 1.335 1.00 0.00 O ATOM 392 CB TYR A 25 12.869 4.015 0.028 1.00 0.00 C ATOM 393 CG TYR A 25 13.421 5.401 -0.204 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.537 5.899 -1.508 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.823 6.187 0.883 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.051 7.183 -1.723 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.338 7.469 0.668 1.00 0.00 C ATOM 398 CZ TYR A 25 14.452 7.968 -0.636 1.00 0.00 C ATOM 399 OH TYR A 25 14.959 9.233 -0.848 1.00 0.00 O ATOM 0 H TYR A 25 12.353 1.657 -0.144 1.00 0.00 H new ATOM 0 HA TYR A 25 14.680 3.233 -0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.111 3.782 -0.720 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.383 3.962 1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.230 5.292 -2.347 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.735 5.803 1.888 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.138 7.568 -2.728 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.648 8.074 1.507 1.00 0.00 H new ATOM 0 HH TYR A 25 15.188 9.642 0.013 1.00 0.00 H new ATOM 409 N LEU A 26 14.496 2.236 2.215 1.00 0.00 N ATOM 410 CA LEU A 26 15.292 2.191 3.475 1.00 0.00 C ATOM 411 C LEU A 26 16.544 1.328 3.247 1.00 0.00 C ATOM 412 O LEU A 26 17.525 1.444 3.954 1.00 0.00 O ATOM 413 CB LEU A 26 14.374 1.545 4.520 1.00 0.00 C ATOM 414 CG LEU A 26 13.572 2.630 5.246 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.435 1.982 6.039 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.489 3.391 6.207 1.00 0.00 C ATOM 0 H LEU A 26 13.689 1.612 2.190 1.00 0.00 H new ATOM 0 HA LEU A 26 15.622 3.178 3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.697 0.841 4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.967 0.977 5.237 1.00 0.00 H new ATOM 0 HG LEU A 26 13.158 3.322 4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.865 2.755 6.555 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.778 1.441 5.358 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.850 1.288 6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.916 4.162 6.722 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.905 2.698 6.939 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.300 3.855 5.645 1.00 0.00 H new ATOM 428 N LEU A 27 16.510 0.468 2.248 1.00 0.00 N ATOM 429 CA LEU A 27 17.684 -0.405 1.947 1.00 0.00 C ATOM 430 C LEU A 27 17.959 -0.445 0.429 1.00 0.00 C ATOM 431 O LEU A 27 18.017 -1.513 -0.153 1.00 0.00 O ATOM 432 CB LEU A 27 17.264 -1.790 2.445 1.00 0.00 C ATOM 433 CG LEU A 27 18.511 -2.622 2.760 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.927 -2.390 4.214 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.204 -4.107 2.549 1.00 0.00 C ATOM 0 H LEU A 27 15.711 0.338 1.628 1.00 0.00 H new ATOM 0 HA LEU A 27 18.598 -0.046 2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.643 -1.695 3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.661 -2.292 1.689 1.00 0.00 H new ATOM 0 HG LEU A 27 19.322 -2.321 2.097 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.814 -2.982 4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.148 -1.333 4.365 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.115 -2.689 4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.092 -4.698 2.773 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.391 -4.408 3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.910 -4.274 1.513 1.00 0.00 H new ATOM 447 N PRO A 28 18.116 0.714 -0.177 1.00 0.00 N ATOM 448 CA PRO A 28 18.379 0.780 -1.630 1.00 0.00 C ATOM 449 C PRO A 28 19.888 0.740 -1.924 1.00 0.00 C ATOM 450 O PRO A 28 20.305 0.328 -2.989 1.00 0.00 O ATOM 451 CB PRO A 28 17.760 2.118 -2.027 1.00 0.00 C ATOM 452 CG PRO A 28 17.738 2.954 -0.776 1.00 0.00 C ATOM 453 CD PRO A 28 18.065 2.059 0.401 1.00 0.00 C ATOM 0 HA PRO A 28 17.964 -0.061 -2.185 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.345 2.602 -2.809 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.753 1.980 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.463 3.765 -0.849 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.758 3.413 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.016 2.333 0.858 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.305 2.130 1.179 1.00 0.00 H new ATOM 461 N ASN A 29 20.707 1.152 -0.985 1.00 0.00 N ATOM 462 CA ASN A 29 22.187 1.124 -1.208 1.00 0.00 C ATOM 463 C ASN A 29 22.788 -0.201 -0.705 1.00 0.00 C ATOM 464 O ASN A 29 23.910 -0.535 -1.033 1.00 0.00 O ATOM 465 CB ASN A 29 22.740 2.303 -0.399 1.00 0.00 C ATOM 466 CG ASN A 29 22.688 3.577 -1.246 1.00 0.00 C ATOM 467 OD1 ASN A 29 21.631 4.142 -1.448 1.00 0.00 O ATOM 468 ND2 ASN A 29 23.791 4.057 -1.757 1.00 0.00 N ATOM 0 H ASN A 29 20.414 1.506 -0.074 1.00 0.00 H new ATOM 0 HA ASN A 29 22.437 1.201 -2.266 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.158 2.436 0.513 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.766 2.098 -0.094 1.00 0.00 H new ATOM 0 HD21 ASN A 29 23.764 4.904 -2.324 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.679 3.584 -1.589 1.00 0.00 H new ATOM 475 N ARG A 30 22.046 -0.955 0.086 1.00 0.00 N ATOM 476 CA ARG A 30 22.559 -2.261 0.618 1.00 0.00 C ATOM 477 C ARG A 30 23.854 -2.051 1.429 1.00 0.00 C ATOM 478 O ARG A 30 23.937 -1.051 2.125 1.00 0.00 O ATOM 479 CB ARG A 30 22.805 -3.132 -0.626 1.00 0.00 C ATOM 480 CG ARG A 30 22.066 -4.465 -0.472 1.00 0.00 C ATOM 481 CD ARG A 30 20.561 -4.238 -0.639 1.00 0.00 C ATOM 482 NE ARG A 30 19.924 -5.494 -0.150 1.00 0.00 N ATOM 483 CZ ARG A 30 19.277 -6.267 -0.982 1.00 0.00 C ATOM 484 NH1 ARG A 30 18.126 -5.879 -1.467 1.00 0.00 N ATOM 485 NH2 ARG A 30 19.782 -7.422 -1.328 1.00 0.00 N ATOM 486 OXT ARG A 30 24.733 -2.898 1.353 1.00 0.00 O ATOM 0 H ARG A 30 21.101 -0.716 0.385 1.00 0.00 H new ATOM 0 HA ARG A 30 21.854 -2.733 1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.459 -2.613 -1.520 1.00 0.00 H new ATOM 0 HB3 ARG A 30 23.873 -3.309 -0.754 1.00 0.00 H new ATOM 0 HG2 ARG A 30 22.422 -5.178 -1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 30 22.273 -4.896 0.507 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.226 -3.375 -0.063 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.304 -4.045 -1.681 1.00 0.00 H new ATOM 0 HE ARG A 30 19.993 -5.750 0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.737 -4.976 -1.196 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.618 -6.479 -2.117 1.00 0.00 H new ATOM 0 HH21 ARG A 30 20.681 -7.720 -0.949 1.00 0.00 H new ATOM 0 HH22 ARG A 30 19.277 -8.025 -1.977 1.00 0.00 H new TER 500 ARG A 30