USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 GLU N :NH3+ 176:sc= 0.033 (180deg=0.0299) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.012) USER MOD Single : A 16 THR OG1 : rot 42:sc= 0.102! USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.452 2.968 4.383 1.00 5.34 N ATOM 2 CA GLU A 1 -14.210 1.950 5.099 1.00 15.01 C ATOM 3 C GLU A 1 -13.330 0.748 5.433 1.00 43.33 C ATOM 4 O GLU A 1 -13.045 0.478 6.600 1.00 21.10 O ATOM 5 CB GLU A 1 -15.413 1.499 4.267 1.00 23.14 C ATOM 6 CG GLU A 1 -16.468 0.761 5.073 1.00 63.51 C ATOM 7 CD GLU A 1 -17.662 0.351 4.234 1.00 55.12 C ATOM 8 OE1 GLU A 1 -17.715 0.737 3.047 1.00 73.11 O ATOM 9 OE2 GLU A 1 -18.546 -0.355 4.764 1.00 13.24 O ATOM 0 H1 GLU A 1 -14.087 3.744 4.108 1.00 5.34 H new ATOM 0 H2 GLU A 1 -12.700 3.338 4.999 1.00 5.34 H new ATOM 0 H3 GLU A 1 -13.028 2.549 3.531 1.00 5.34 H new ATOM 0 HA GLU A 1 -14.565 2.388 6.032 1.00 15.01 H new ATOM 0 HB2 GLU A 1 -15.869 2.372 3.800 1.00 23.14 H new ATOM 0 HB3 GLU A 1 -15.065 0.852 3.461 1.00 23.14 H new ATOM 0 HG2 GLU A 1 -16.022 -0.127 5.522 1.00 63.51 H new ATOM 0 HG3 GLU A 1 -16.805 1.397 5.892 1.00 63.51 H new ATOM 16 N LYS A 2 -12.902 0.032 4.399 1.00 21.34 N ATOM 17 CA LYS A 2 -12.053 -1.141 4.580 1.00 15.31 C ATOM 18 C LYS A 2 -11.156 -1.354 3.365 1.00 24.43 C ATOM 19 O LYS A 2 -10.796 -2.485 3.039 1.00 73.42 O ATOM 20 CB LYS A 2 -12.911 -2.385 4.819 1.00 50.51 C ATOM 21 CG LYS A 2 -13.973 -2.604 3.755 1.00 35.31 C ATOM 22 CD LYS A 2 -13.742 -3.901 2.996 1.00 11.50 C ATOM 23 CE LYS A 2 -14.683 -4.025 1.806 1.00 1.55 C ATOM 24 NZ LYS A 2 -14.710 -5.411 1.264 1.00 2.12 N ATOM 0 H LYS A 2 -13.129 0.243 3.427 1.00 21.34 H new ATOM 0 HA LYS A 2 -11.421 -0.971 5.452 1.00 15.31 H new ATOM 0 HB2 LYS A 2 -12.263 -3.261 4.860 1.00 50.51 H new ATOM 0 HB3 LYS A 2 -13.395 -2.301 5.792 1.00 50.51 H new ATOM 0 HG2 LYS A 2 -14.958 -2.625 4.221 1.00 35.31 H new ATOM 0 HG3 LYS A 2 -13.968 -1.767 3.057 1.00 35.31 H new ATOM 0 HD2 LYS A 2 -12.709 -3.943 2.650 1.00 11.50 H new ATOM 0 HD3 LYS A 2 -13.888 -4.748 3.667 1.00 11.50 H new ATOM 0 HE2 LYS A 2 -15.689 -3.733 2.106 1.00 1.55 H new ATOM 0 HE3 LYS A 2 -14.371 -3.334 1.022 1.00 1.55 H new ATOM 0 HZ1 LYS A 2 -15.362 -5.455 0.455 1.00 2.12 H new ATOM 0 HZ2 LYS A 2 -13.755 -5.681 0.954 1.00 2.12 H new ATOM 0 HZ3 LYS A 2 -15.032 -6.067 2.004 1.00 2.12 H new ATOM 38 N PHE A 3 -10.795 -0.261 2.701 1.00 13.33 N ATOM 39 CA PHE A 3 -9.939 -0.329 1.523 1.00 32.11 C ATOM 40 C PHE A 3 -8.527 0.146 1.850 1.00 63.44 C ATOM 41 O PHE A 3 -7.752 0.487 0.955 1.00 1.15 O ATOM 42 CB PHE A 3 -10.525 0.518 0.390 1.00 31.45 C ATOM 43 CG PHE A 3 -10.505 1.993 0.674 1.00 63.44 C ATOM 44 CD1 PHE A 3 -11.574 2.605 1.307 1.00 45.23 C ATOM 45 CD2 PHE A 3 -9.416 2.767 0.303 1.00 31.54 C ATOM 46 CE1 PHE A 3 -11.558 3.962 1.568 1.00 24.44 C ATOM 47 CE2 PHE A 3 -9.395 4.124 0.563 1.00 3.31 C ATOM 48 CZ PHE A 3 -10.467 4.722 1.196 1.00 53.35 C ATOM 0 H PHE A 3 -11.082 0.683 2.959 1.00 13.33 H new ATOM 0 HA PHE A 3 -9.889 -1.369 1.201 1.00 32.11 H new ATOM 0 HB2 PHE A 3 -9.965 0.324 -0.525 1.00 31.45 H new ATOM 0 HB3 PHE A 3 -11.553 0.205 0.207 1.00 31.45 H new ATOM 0 HD1 PHE A 3 -12.430 2.015 1.600 1.00 45.23 H new ATOM 0 HD2 PHE A 3 -8.576 2.305 -0.194 1.00 31.54 H new ATOM 0 HE1 PHE A 3 -12.398 4.427 2.062 1.00 24.44 H new ATOM 0 HE2 PHE A 3 -8.541 4.717 0.271 1.00 3.31 H new ATOM 0 HZ PHE A 3 -10.452 5.783 1.400 1.00 53.35 H new ATOM 58 N ARG A 4 -8.198 0.164 3.137 1.00 22.45 N ATOM 59 CA ARG A 4 -6.879 0.598 3.583 1.00 42.33 C ATOM 60 C ARG A 4 -5.976 -0.601 3.858 1.00 2.14 C ATOM 61 O ARG A 4 -5.218 -0.610 4.828 1.00 12.33 O ATOM 62 CB ARG A 4 -7.000 1.459 4.842 1.00 32.12 C ATOM 63 CG ARG A 4 -7.891 2.678 4.663 1.00 63.41 C ATOM 64 CD ARG A 4 -7.112 3.859 4.106 1.00 3.35 C ATOM 65 NE ARG A 4 -6.031 4.271 4.998 1.00 42.25 N ATOM 66 CZ ARG A 4 -5.021 5.048 4.619 1.00 74.31 C ATOM 67 NH1 ARG A 4 -4.956 5.494 3.372 1.00 25.41 N ATOM 68 NH2 ARG A 4 -4.075 5.379 5.488 1.00 14.13 N ATOM 0 H ARG A 4 -8.826 -0.117 3.890 1.00 22.45 H new ATOM 0 HA ARG A 4 -6.432 1.193 2.787 1.00 42.33 H new ATOM 0 HB2 ARG A 4 -7.394 0.847 5.654 1.00 32.12 H new ATOM 0 HB3 ARG A 4 -6.006 1.788 5.144 1.00 32.12 H new ATOM 0 HG2 ARG A 4 -8.714 2.434 3.991 1.00 63.41 H new ATOM 0 HG3 ARG A 4 -8.333 2.951 5.621 1.00 63.41 H new ATOM 0 HD2 ARG A 4 -6.698 3.594 3.133 1.00 3.35 H new ATOM 0 HD3 ARG A 4 -7.790 4.698 3.946 1.00 3.35 H new ATOM 0 HE ARG A 4 -6.052 3.945 5.964 1.00 42.25 H new ATOM 0 HH11 ARG A 4 -5.682 5.241 2.701 1.00 25.41 H new ATOM 0 HH12 ARG A 4 -4.180 6.090 3.083 1.00 25.41 H new ATOM 0 HH21 ARG A 4 -4.122 5.037 6.448 1.00 14.13 H new ATOM 0 HH22 ARG A 4 -3.300 5.975 5.196 1.00 14.13 H new ATOM 82 N ARG A 5 -6.064 -1.611 2.999 1.00 43.20 N ATOM 83 CA ARG A 5 -5.257 -2.816 3.151 1.00 40.51 C ATOM 84 C ARG A 5 -4.299 -2.980 1.974 1.00 41.12 C ATOM 85 O ARG A 5 -3.159 -3.412 2.145 1.00 74.33 O ATOM 86 CB ARG A 5 -6.157 -4.047 3.267 1.00 42.02 C ATOM 87 CG ARG A 5 -7.320 -4.045 2.288 1.00 24.01 C ATOM 88 CD ARG A 5 -7.487 -5.401 1.620 1.00 61.05 C ATOM 89 NE ARG A 5 -7.886 -6.435 2.571 1.00 43.35 N ATOM 90 CZ ARG A 5 -8.268 -7.655 2.212 1.00 72.40 C ATOM 91 NH1 ARG A 5 -8.304 -7.993 0.931 1.00 61.05 N ATOM 92 NH2 ARG A 5 -8.616 -8.541 3.137 1.00 14.40 N ATOM 0 H ARG A 5 -6.686 -1.619 2.191 1.00 43.20 H new ATOM 0 HA ARG A 5 -4.670 -2.718 4.064 1.00 40.51 H new ATOM 0 HB2 ARG A 5 -5.557 -4.942 3.104 1.00 42.02 H new ATOM 0 HB3 ARG A 5 -6.548 -4.106 4.283 1.00 42.02 H new ATOM 0 HG2 ARG A 5 -8.238 -3.781 2.812 1.00 24.01 H new ATOM 0 HG3 ARG A 5 -7.156 -3.281 1.528 1.00 24.01 H new ATOM 0 HD2 ARG A 5 -8.235 -5.326 0.831 1.00 61.05 H new ATOM 0 HD3 ARG A 5 -6.549 -5.689 1.144 1.00 61.05 H new ATOM 0 HE ARG A 5 -7.870 -6.208 3.565 1.00 43.35 H new ATOM 0 HH11 ARG A 5 -8.038 -7.315 0.217 1.00 61.05 H new ATOM 0 HH12 ARG A 5 -8.598 -8.931 0.659 1.00 61.05 H new ATOM 0 HH21 ARG A 5 -8.590 -8.285 4.124 1.00 14.40 H new ATOM 0 HH22 ARG A 5 -8.909 -9.478 2.861 1.00 14.40 H new ATOM 106 N TYR A 6 -4.771 -2.633 0.782 1.00 34.22 N ATOM 107 CA TYR A 6 -3.959 -2.745 -0.424 1.00 25.30 C ATOM 108 C TYR A 6 -3.142 -1.477 -0.650 1.00 51.33 C ATOM 109 O TYR A 6 -2.328 -1.403 -1.572 1.00 32.21 O ATOM 110 CB TYR A 6 -4.846 -3.019 -1.639 1.00 41.41 C ATOM 111 CG TYR A 6 -5.570 -1.792 -2.148 1.00 63.21 C ATOM 112 CD1 TYR A 6 -4.979 -0.952 -3.085 1.00 11.00 C ATOM 113 CD2 TYR A 6 -6.842 -1.473 -1.693 1.00 0.43 C ATOM 114 CE1 TYR A 6 -5.636 0.170 -3.552 1.00 74.44 C ATOM 115 CE2 TYR A 6 -7.508 -0.354 -2.156 1.00 4.51 C ATOM 116 CZ TYR A 6 -6.900 0.465 -3.085 1.00 71.53 C ATOM 117 OH TYR A 6 -7.558 1.580 -3.548 1.00 53.12 O ATOM 0 H TYR A 6 -5.712 -2.272 0.625 1.00 34.22 H new ATOM 0 HA TYR A 6 -3.271 -3.580 -0.292 1.00 25.30 H new ATOM 0 HB2 TYR A 6 -4.232 -3.428 -2.442 1.00 41.41 H new ATOM 0 HB3 TYR A 6 -5.580 -3.782 -1.378 1.00 41.41 H new ATOM 0 HD1 TYR A 6 -3.990 -1.180 -3.454 1.00 11.00 H new ATOM 0 HD2 TYR A 6 -7.320 -2.111 -0.964 1.00 0.43 H new ATOM 0 HE1 TYR A 6 -5.162 0.813 -4.279 1.00 74.44 H new ATOM 0 HE2 TYR A 6 -8.498 -0.122 -1.793 1.00 4.51 H new ATOM 0 HH TYR A 6 -8.437 1.642 -3.120 1.00 53.12 H new ATOM 127 N LEU A 7 -3.366 -0.478 0.196 1.00 14.11 N ATOM 128 CA LEU A 7 -2.652 0.790 0.091 1.00 54.40 C ATOM 129 C LEU A 7 -1.288 0.704 0.766 1.00 2.43 C ATOM 130 O LEU A 7 -0.439 1.579 0.588 1.00 31.21 O ATOM 131 CB LEU A 7 -3.475 1.916 0.719 1.00 74.42 C ATOM 132 CG LEU A 7 -4.090 2.922 -0.255 1.00 43.33 C ATOM 133 CD1 LEU A 7 -3.013 3.538 -1.135 1.00 3.31 C ATOM 134 CD2 LEU A 7 -5.160 2.255 -1.107 1.00 11.45 C ATOM 0 H LEU A 7 -4.037 -0.521 0.963 1.00 14.11 H new ATOM 0 HA LEU A 7 -2.500 1.006 -0.966 1.00 54.40 H new ATOM 0 HB2 LEU A 7 -4.279 1.469 1.304 1.00 74.42 H new ATOM 0 HB3 LEU A 7 -2.838 2.459 1.417 1.00 74.42 H new ATOM 0 HG LEU A 7 -4.559 3.718 0.323 1.00 43.33 H new ATOM 0 HD11 LEU A 7 -3.468 4.251 -1.822 1.00 3.31 H new ATOM 0 HD12 LEU A 7 -2.282 4.052 -0.510 1.00 3.31 H new ATOM 0 HD13 LEU A 7 -2.515 2.753 -1.704 1.00 3.31 H new ATOM 0 HD21 LEU A 7 -5.586 2.986 -1.794 1.00 11.45 H new ATOM 0 HD22 LEU A 7 -4.715 1.439 -1.676 1.00 11.45 H new ATOM 0 HD23 LEU A 7 -5.946 1.862 -0.462 1.00 11.45 H new ATOM 146 N SER A 8 -1.082 -0.356 1.541 1.00 11.32 N ATOM 147 CA SER A 8 0.179 -0.556 2.246 1.00 53.21 C ATOM 148 C SER A 8 1.230 -1.155 1.317 1.00 64.42 C ATOM 149 O SER A 8 2.373 -1.381 1.717 1.00 3.30 O ATOM 150 CB SER A 8 -0.027 -1.466 3.457 1.00 15.33 C ATOM 151 OG SER A 8 0.027 -0.727 4.666 1.00 50.32 O ATOM 0 H SER A 8 -1.773 -1.090 1.697 1.00 11.32 H new ATOM 0 HA SER A 8 0.533 0.416 2.589 1.00 53.21 H new ATOM 0 HB2 SER A 8 -0.990 -1.970 3.378 1.00 15.33 H new ATOM 0 HB3 SER A 8 0.738 -2.242 3.467 1.00 15.33 H new ATOM 0 HG SER A 8 -0.109 -1.331 5.425 1.00 50.32 H new ATOM 157 N VAL A 9 0.836 -1.414 0.075 1.00 54.45 N ATOM 158 CA VAL A 9 1.742 -1.988 -0.913 1.00 4.35 C ATOM 159 C VAL A 9 2.111 -0.965 -1.981 1.00 54.50 C ATOM 160 O VAL A 9 3.086 -1.137 -2.711 1.00 43.33 O ATOM 161 CB VAL A 9 1.124 -3.224 -1.591 1.00 54.14 C ATOM 162 CG1 VAL A 9 0.610 -4.205 -0.549 1.00 53.43 C ATOM 163 CG2 VAL A 9 0.009 -2.808 -2.540 1.00 43.41 C ATOM 0 H VAL A 9 -0.106 -1.235 -0.272 1.00 54.45 H new ATOM 0 HA VAL A 9 2.643 -2.290 -0.378 1.00 4.35 H new ATOM 0 HB VAL A 9 1.899 -3.723 -2.173 1.00 54.14 H new ATOM 0 HG11 VAL A 9 0.177 -5.072 -1.048 1.00 53.43 H new ATOM 0 HG12 VAL A 9 1.435 -4.527 0.086 1.00 53.43 H new ATOM 0 HG13 VAL A 9 -0.151 -3.721 0.063 1.00 53.43 H new ATOM 0 HG21 VAL A 9 -0.417 -3.694 -3.011 1.00 43.41 H new ATOM 0 HG22 VAL A 9 -0.767 -2.285 -1.982 1.00 43.41 H new ATOM 0 HG23 VAL A 9 0.412 -2.147 -3.308 1.00 43.41 H new ATOM 173 N PHE A 10 1.322 0.103 -2.067 1.00 23.53 N ATOM 174 CA PHE A 10 1.564 1.155 -3.046 1.00 41.23 C ATOM 175 C PHE A 10 2.263 2.349 -2.402 1.00 75.51 C ATOM 176 O PHE A 10 3.052 3.042 -3.043 1.00 55.43 O ATOM 177 CB PHE A 10 0.246 1.602 -3.682 1.00 44.40 C ATOM 178 CG PHE A 10 0.189 1.375 -5.166 1.00 4.52 C ATOM 179 CD1 PHE A 10 1.111 1.978 -6.007 1.00 73.15 C ATOM 180 CD2 PHE A 10 -0.786 0.561 -5.718 1.00 42.32 C ATOM 181 CE1 PHE A 10 1.059 1.772 -7.374 1.00 32.43 C ATOM 182 CE2 PHE A 10 -0.842 0.351 -7.084 1.00 32.24 C ATOM 183 CZ PHE A 10 0.083 0.957 -7.912 1.00 30.30 C ATOM 0 H PHE A 10 0.510 0.261 -1.470 1.00 23.53 H new ATOM 0 HA PHE A 10 2.215 0.752 -3.822 1.00 41.23 H new ATOM 0 HB2 PHE A 10 -0.577 1.066 -3.209 1.00 44.40 H new ATOM 0 HB3 PHE A 10 0.095 2.662 -3.479 1.00 44.40 H new ATOM 0 HD1 PHE A 10 1.878 2.615 -5.591 1.00 73.15 H new ATOM 0 HD2 PHE A 10 -1.511 0.085 -5.075 1.00 42.32 H new ATOM 0 HE1 PHE A 10 1.782 2.248 -8.020 1.00 32.43 H new ATOM 0 HE2 PHE A 10 -1.608 -0.286 -7.503 1.00 32.24 H new ATOM 0 HZ PHE A 10 0.043 0.793 -8.979 1.00 30.30 H new ATOM 193 N PHE A 11 1.965 2.584 -1.128 1.00 31.50 N ATOM 194 CA PHE A 11 2.561 3.694 -0.395 1.00 60.11 C ATOM 195 C PHE A 11 4.069 3.505 -0.254 1.00 53.51 C ATOM 196 O PHE A 11 4.806 4.465 -0.027 1.00 22.42 O ATOM 197 CB PHE A 11 1.920 3.823 0.988 1.00 42.20 C ATOM 198 CG PHE A 11 0.956 4.970 1.096 1.00 34.50 C ATOM 199 CD1 PHE A 11 -0.378 4.804 0.756 1.00 13.25 C ATOM 200 CD2 PHE A 11 1.381 6.212 1.539 1.00 63.43 C ATOM 201 CE1 PHE A 11 -1.268 5.858 0.855 1.00 63.22 C ATOM 202 CE2 PHE A 11 0.496 7.269 1.640 1.00 34.32 C ATOM 203 CZ PHE A 11 -0.831 7.091 1.298 1.00 41.11 C ATOM 0 H PHE A 11 1.314 2.020 -0.582 1.00 31.50 H new ATOM 0 HA PHE A 11 2.378 4.609 -0.959 1.00 60.11 H new ATOM 0 HB2 PHE A 11 1.398 2.896 1.226 1.00 42.20 H new ATOM 0 HB3 PHE A 11 2.705 3.947 1.734 1.00 42.20 H new ATOM 0 HD1 PHE A 11 -0.726 3.842 0.410 1.00 13.25 H new ATOM 0 HD2 PHE A 11 2.417 6.356 1.809 1.00 63.43 H new ATOM 0 HE1 PHE A 11 -2.304 5.717 0.586 1.00 63.22 H new ATOM 0 HE2 PHE A 11 0.841 8.232 1.986 1.00 34.32 H new ATOM 0 HZ PHE A 11 -1.525 7.915 1.377 1.00 41.11 H new ATOM 213 N ARG A 12 4.518 2.262 -0.390 1.00 20.43 N ATOM 214 CA ARG A 12 5.937 1.946 -0.275 1.00 11.11 C ATOM 215 C ARG A 12 6.685 2.337 -1.547 1.00 22.40 C ATOM 216 O ARG A 12 7.269 1.488 -2.222 1.00 11.44 O ATOM 217 CB ARG A 12 6.128 0.454 0.004 1.00 50.41 C ATOM 218 CG ARG A 12 6.043 0.094 1.479 1.00 42.24 C ATOM 219 CD ARG A 12 4.688 0.459 2.064 1.00 75.24 C ATOM 220 NE ARG A 12 4.383 -0.316 3.263 1.00 33.24 N ATOM 221 CZ ARG A 12 3.469 0.043 4.158 1.00 64.51 C ATOM 222 NH1 ARG A 12 2.773 1.159 3.988 1.00 0.05 N ATOM 223 NH2 ARG A 12 3.249 -0.716 5.224 1.00 2.23 N ATOM 0 H ARG A 12 3.920 1.457 -0.580 1.00 20.43 H new ATOM 0 HA ARG A 12 6.346 2.519 0.557 1.00 11.11 H new ATOM 0 HB2 ARG A 12 5.372 -0.109 -0.543 1.00 50.41 H new ATOM 0 HB3 ARG A 12 7.098 0.142 -0.382 1.00 50.41 H new ATOM 0 HG2 ARG A 12 6.219 -0.974 1.605 1.00 42.24 H new ATOM 0 HG3 ARG A 12 6.829 0.613 2.027 1.00 42.24 H new ATOM 0 HD2 ARG A 12 4.672 1.522 2.305 1.00 75.24 H new ATOM 0 HD3 ARG A 12 3.913 0.290 1.316 1.00 75.24 H new ATOM 0 HE ARG A 12 4.900 -1.181 3.422 1.00 33.24 H new ATOM 0 HH11 ARG A 12 2.939 1.744 3.169 1.00 0.05 H new ATOM 0 HH12 ARG A 12 2.072 1.433 4.676 1.00 0.05 H new ATOM 0 HH21 ARG A 12 3.782 -1.576 5.357 1.00 2.23 H new ATOM 0 HH22 ARG A 12 2.547 -0.440 5.911 1.00 2.23 H new ATOM 237 N LYS A 13 6.663 3.626 -1.868 1.00 75.13 N ATOM 238 CA LYS A 13 7.339 4.130 -3.057 1.00 74.13 C ATOM 239 C LYS A 13 8.390 5.170 -2.685 1.00 4.10 C ATOM 240 O LYS A 13 9.563 5.035 -3.034 1.00 24.41 O ATOM 241 CB LYS A 13 6.323 4.739 -4.026 1.00 54.05 C ATOM 242 CG LYS A 13 6.645 4.480 -5.487 1.00 51.44 C ATOM 243 CD LYS A 13 5.426 3.985 -6.248 1.00 52.22 C ATOM 244 CE LYS A 13 5.488 4.381 -7.716 1.00 15.03 C ATOM 245 NZ LYS A 13 4.244 4.004 -8.443 1.00 72.42 N ATOM 0 H LYS A 13 6.184 4.341 -1.321 1.00 75.13 H new ATOM 0 HA LYS A 13 7.839 3.292 -3.543 1.00 74.13 H new ATOM 0 HB2 LYS A 13 5.335 4.336 -3.804 1.00 54.05 H new ATOM 0 HB3 LYS A 13 6.274 5.815 -3.859 1.00 54.05 H new ATOM 0 HG2 LYS A 13 7.015 5.396 -5.947 1.00 51.44 H new ATOM 0 HG3 LYS A 13 7.444 3.742 -5.559 1.00 51.44 H new ATOM 0 HD2 LYS A 13 5.359 2.900 -6.165 1.00 52.22 H new ATOM 0 HD3 LYS A 13 4.523 4.395 -5.797 1.00 52.22 H new ATOM 0 HE2 LYS A 13 5.644 5.457 -7.796 1.00 15.03 H new ATOM 0 HE3 LYS A 13 6.345 3.899 -8.187 1.00 15.03 H new ATOM 0 HZ1 LYS A 13 4.324 4.290 -9.440 1.00 72.42 H new ATOM 0 HZ2 LYS A 13 4.108 2.974 -8.388 1.00 72.42 H new ATOM 0 HZ3 LYS A 13 3.430 4.484 -8.010 1.00 72.42 H new ATOM 259 N HIS A 14 7.963 6.209 -1.973 1.00 50.54 N ATOM 260 CA HIS A 14 8.868 7.272 -1.553 1.00 21.32 C ATOM 261 C HIS A 14 9.940 6.731 -0.611 1.00 62.24 C ATOM 262 O HIS A 14 11.034 7.289 -0.514 1.00 72.02 O ATOM 263 CB HIS A 14 8.088 8.393 -0.865 1.00 60.42 C ATOM 264 CG HIS A 14 7.633 9.468 -1.803 1.00 74.55 C ATOM 265 ND1 HIS A 14 7.214 10.710 -1.378 1.00 15.53 N ATOM 266 CD2 HIS A 14 7.531 9.480 -3.154 1.00 24.14 C ATOM 267 CE1 HIS A 14 6.874 11.441 -2.425 1.00 74.42 C ATOM 268 NE2 HIS A 14 7.058 10.717 -3.516 1.00 1.03 N ATOM 0 H HIS A 14 6.996 6.337 -1.675 1.00 50.54 H new ATOM 0 HA HIS A 14 9.357 7.672 -2.442 1.00 21.32 H new ATOM 0 HB2 HIS A 14 7.218 7.966 -0.365 1.00 60.42 H new ATOM 0 HB3 HIS A 14 8.714 8.838 -0.091 1.00 60.42 H new ATOM 0 HD2 HIS A 14 7.776 8.668 -3.822 1.00 24.14 H new ATOM 0 HE1 HIS A 14 6.508 12.457 -2.395 1.00 74.42 H new ATOM 0 HE2 HIS A 14 6.878 11.027 -4.471 1.00 1.03 H new ATOM 276 N ILE A 15 9.619 5.642 0.080 1.00 11.02 N ATOM 277 CA ILE A 15 10.555 5.026 1.013 1.00 52.12 C ATOM 278 C ILE A 15 11.765 4.455 0.281 1.00 21.31 C ATOM 279 O ILE A 15 12.846 4.319 0.856 1.00 15.13 O ATOM 280 CB ILE A 15 9.883 3.904 1.826 1.00 45.34 C ATOM 281 CG1 ILE A 15 10.897 3.248 2.766 1.00 55.32 C ATOM 282 CG2 ILE A 15 9.271 2.869 0.893 1.00 64.03 C ATOM 283 CD1 ILE A 15 10.263 2.363 3.815 1.00 75.54 C ATOM 0 H ILE A 15 8.718 5.168 0.011 1.00 11.02 H new ATOM 0 HA ILE A 15 10.883 5.810 1.695 1.00 52.12 H new ATOM 0 HB ILE A 15 9.086 4.339 2.429 1.00 45.34 H new ATOM 0 HG12 ILE A 15 11.596 2.655 2.176 1.00 55.32 H new ATOM 0 HG13 ILE A 15 11.478 4.026 3.261 1.00 55.32 H new ATOM 0 HG21 ILE A 15 8.800 2.082 1.482 1.00 64.03 H new ATOM 0 HG22 ILE A 15 8.523 3.347 0.260 1.00 64.03 H new ATOM 0 HG23 ILE A 15 10.052 2.436 0.268 1.00 64.03 H new ATOM 0 HD11 ILE A 15 11.041 1.932 4.445 1.00 75.54 H new ATOM 0 HD12 ILE A 15 9.585 2.955 4.429 1.00 75.54 H new ATOM 0 HD13 ILE A 15 9.706 1.563 3.328 1.00 75.54 H new ATOM 295 N THR A 16 11.578 4.123 -0.992 1.00 55.13 N ATOM 296 CA THR A 16 12.653 3.568 -1.804 1.00 72.33 C ATOM 297 C THR A 16 13.387 2.459 -1.059 1.00 71.50 C ATOM 298 O THR A 16 13.317 1.289 -1.437 1.00 33.12 O ATOM 299 CB THR A 16 13.665 4.652 -2.215 1.00 4.41 C ATOM 300 OG1 THR A 16 13.807 5.614 -1.163 1.00 30.51 O ATOM 301 CG2 THR A 16 13.221 5.352 -3.491 1.00 2.23 C ATOM 0 H THR A 16 10.691 4.229 -1.484 1.00 55.13 H new ATOM 0 HA THR A 16 12.191 3.156 -2.701 1.00 72.33 H new ATOM 0 HB THR A 16 14.625 4.170 -2.399 1.00 4.41 H new ATOM 0 HG1 THR A 16 13.843 5.152 -0.300 1.00 30.51 H new ATOM 0 HG21 THR A 16 13.952 6.114 -3.761 1.00 2.23 H new ATOM 0 HG22 THR A 16 13.142 4.623 -4.297 1.00 2.23 H new ATOM 0 HG23 THR A 16 12.251 5.822 -3.330 1.00 2.23 H new TER 309 THR A 16