USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 154 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 ASN : amide:sc= -0.0366 K(o=-0.4,f=-2.7!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.368 X(o=-0.4,f=-0.055) USER MOD Single : A 2 ASN : amide:sc= -0.606 K(o=-0.61,f=-8.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 0.841 5.181 -5.140 1.00 0.00 N ATOM 24 CA ASN A 2 -0.513 5.571 -4.770 1.00 0.00 C ATOM 25 C ASN A 2 -0.757 5.261 -3.300 1.00 0.00 C ATOM 26 O ASN A 2 -0.745 4.097 -2.894 1.00 0.00 O ATOM 27 CB ASN A 2 -1.542 4.840 -5.640 1.00 0.00 C ATOM 28 CG ASN A 2 -2.921 5.471 -5.574 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.290 6.094 -4.576 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.696 5.312 -6.635 1.00 0.00 N ATOM 0 HA ASN A 2 -0.624 6.643 -4.933 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.199 4.835 -6.674 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.608 3.800 -5.321 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.634 5.712 -6.646 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.355 4.790 -7.442 1.00 0.00 H new ATOM 37 N TRP A 3 -0.985 6.307 -2.514 1.00 0.00 N ATOM 38 CA TRP A 3 -1.219 6.169 -1.077 1.00 0.00 C ATOM 39 C TRP A 3 -2.452 5.319 -0.783 1.00 0.00 C ATOM 40 O TRP A 3 -2.586 4.754 0.303 1.00 0.00 O ATOM 41 CB TRP A 3 -1.360 7.550 -0.424 1.00 0.00 C ATOM 42 CG TRP A 3 -2.391 8.427 -1.076 1.00 0.00 C ATOM 43 CD1 TRP A 3 -2.208 9.241 -2.156 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.762 8.582 -0.684 1.00 0.00 C ATOM 45 NE1 TRP A 3 -3.381 9.888 -2.464 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.348 9.502 -1.574 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.550 8.032 0.332 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.686 9.881 -1.479 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.875 8.410 0.425 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.432 9.327 -0.475 1.00 0.00 C ATOM 0 H TRP A 3 -1.013 7.270 -2.850 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.355 5.658 -0.652 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.619 7.420 0.627 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.395 8.056 -0.454 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.277 9.360 -2.691 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.510 10.548 -3.231 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.130 7.324 1.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.118 10.587 -2.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.493 7.991 1.206 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.471 9.602 -0.374 1.00 0.00 H new ATOM 61 N ARG A 4 -3.341 5.214 -1.762 1.00 0.00 N ATOM 62 CA ARG A 4 -4.558 4.429 -1.607 1.00 0.00 C ATOM 63 C ARG A 4 -4.243 2.970 -1.361 1.00 0.00 C ATOM 64 O ARG A 4 -5.029 2.247 -0.754 1.00 0.00 O ATOM 65 CB ARG A 4 -5.454 4.568 -2.834 1.00 0.00 C ATOM 66 CG ARG A 4 -6.465 5.696 -2.725 1.00 0.00 C ATOM 67 CD ARG A 4 -7.488 5.415 -1.635 1.00 0.00 C ATOM 68 NE ARG A 4 -8.437 6.516 -1.469 1.00 0.00 N ATOM 69 CZ ARG A 4 -9.546 6.441 -0.732 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.856 5.309 -0.104 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.347 7.497 -0.625 1.00 0.00 N ATOM 0 H ARG A 4 -3.242 5.663 -2.672 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.089 4.818 -0.738 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.830 4.734 -3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.985 3.630 -2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.948 6.631 -2.510 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.974 5.825 -3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.032 4.502 -1.877 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.972 5.238 -0.692 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.238 7.395 -1.946 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.245 4.497 -0.186 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.705 5.254 0.459 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.113 8.365 -1.107 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.195 7.439 -0.061 1.00 0.00 H new ATOM 85 N CYS A 5 -3.083 2.558 -1.820 1.00 0.00 N ATOM 86 CA CYS A 5 -2.630 1.189 -1.644 1.00 0.00 C ATOM 87 C CYS A 5 -2.505 0.855 -0.168 1.00 0.00 C ATOM 88 O CYS A 5 -2.724 -0.279 0.241 1.00 0.00 O ATOM 89 CB CYS A 5 -1.281 0.985 -2.321 1.00 0.00 C ATOM 90 SG CYS A 5 -1.389 0.629 -4.104 1.00 0.00 S ATOM 0 H CYS A 5 -2.427 3.155 -2.324 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.367 0.528 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.675 1.879 -2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.760 0.164 -1.829 1.00 0.00 H new ATOM 95 N CYS A 6 -2.192 1.862 0.632 1.00 0.00 N ATOM 96 CA CYS A 6 -2.026 1.666 2.068 1.00 0.00 C ATOM 97 C CYS A 6 -3.371 1.419 2.741 1.00 0.00 C ATOM 98 O CYS A 6 -3.433 0.954 3.879 1.00 0.00 O ATOM 99 CB CYS A 6 -1.323 2.870 2.689 1.00 0.00 C ATOM 100 SG CYS A 6 0.053 3.503 1.678 1.00 0.00 S ATOM 0 H CYS A 6 -2.048 2.821 0.315 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.405 0.784 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.050 3.668 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.944 2.593 3.673 1.00 0.00 H new ATOM 105 N LEU A 7 -4.442 1.726 2.024 1.00 0.00 N ATOM 106 CA LEU A 7 -5.789 1.518 2.532 1.00 0.00 C ATOM 107 C LEU A 7 -6.360 0.238 1.939 1.00 0.00 C ATOM 108 O LEU A 7 -7.486 -0.158 2.233 1.00 0.00 O ATOM 109 CB LEU A 7 -6.685 2.711 2.187 1.00 0.00 C ATOM 110 CG LEU A 7 -6.190 4.064 2.703 1.00 0.00 C ATOM 111 CD1 LEU A 7 -7.080 5.185 2.192 1.00 0.00 C ATOM 112 CD2 LEU A 7 -6.144 4.071 4.224 1.00 0.00 C ATOM 0 H LEU A 7 -4.403 2.122 1.085 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.750 1.427 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.787 2.768 1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.680 2.527 2.591 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.180 4.227 2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.714 6.140 2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.064 5.194 1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.101 5.026 2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.790 5.041 4.573 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.143 3.886 4.619 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.466 3.291 4.571 1.00 0.00 H new ATOM 124 N ILE A 8 -5.556 -0.403 1.100 1.00 0.00 N ATOM 125 CA ILE A 8 -5.946 -1.641 0.448 1.00 0.00 C ATOM 126 C ILE A 8 -4.969 -2.746 0.828 1.00 0.00 C ATOM 127 O ILE A 8 -3.843 -2.786 0.332 1.00 0.00 O ATOM 128 CB ILE A 8 -5.973 -1.490 -1.091 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.881 -0.327 -1.499 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.439 -2.785 -1.747 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.766 0.050 -2.962 1.00 0.00 C ATOM 0 H ILE A 8 -4.620 -0.079 0.855 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.952 -1.894 0.782 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.961 -1.275 -1.434 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.916 -0.592 -1.281 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.639 0.543 -0.888 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.452 -2.660 -2.830 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.756 -3.593 -1.483 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.442 -3.029 -1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.438 0.881 -3.178 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.740 0.346 -3.182 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.037 -0.806 -3.581 1.00 0.00 H new ATOM 143 N PRO A 9 -5.398 -3.664 1.711 1.00 0.00 N ATOM 144 CA PRO A 9 -4.565 -4.779 2.193 1.00 0.00 C ATOM 145 C PRO A 9 -3.843 -5.534 1.076 1.00 0.00 C ATOM 146 O PRO A 9 -2.747 -6.052 1.279 1.00 0.00 O ATOM 147 CB PRO A 9 -5.577 -5.691 2.885 1.00 0.00 C ATOM 148 CG PRO A 9 -6.652 -4.772 3.351 1.00 0.00 C ATOM 149 CD PRO A 9 -6.745 -3.684 2.316 1.00 0.00 C ATOM 0 HA PRO A 9 -3.760 -4.424 2.837 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.968 -6.443 2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.123 -6.226 3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.601 -5.299 3.449 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.414 -4.359 4.331 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.514 -3.901 1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.997 -2.723 2.766 1.00 0.00 H new ATOM 157 N ALA A 10 -4.459 -5.584 -0.099 1.00 0.00 N ATOM 158 CA ALA A 10 -3.879 -6.278 -1.242 1.00 0.00 C ATOM 159 C ALA A 10 -2.673 -5.529 -1.811 1.00 0.00 C ATOM 160 O ALA A 10 -1.688 -6.145 -2.212 1.00 0.00 O ATOM 161 CB ALA A 10 -4.932 -6.478 -2.320 1.00 0.00 C ATOM 0 H ALA A 10 -5.363 -5.151 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.527 -7.250 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.489 -6.997 -3.170 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.754 -7.072 -1.920 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.310 -5.508 -2.644 1.00 0.00 H new ATOM 167 N CYS A 11 -2.735 -4.202 -1.825 1.00 0.00 N ATOM 168 CA CYS A 11 -1.642 -3.405 -2.369 1.00 0.00 C ATOM 169 C CYS A 11 -0.624 -3.075 -1.283 1.00 0.00 C ATOM 170 O CYS A 11 0.580 -3.015 -1.542 1.00 0.00 O ATOM 171 CB CYS A 11 -2.173 -2.118 -3.010 1.00 0.00 C ATOM 172 SG CYS A 11 -1.032 -1.369 -4.226 1.00 0.00 S ATOM 0 H CYS A 11 -3.522 -3.660 -1.470 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.147 -3.994 -3.141 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.122 -2.334 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.379 -1.391 -2.224 1.00 0.00 H new ATOM 177 N ARG A 12 -1.111 -2.874 -0.064 1.00 0.00 N ATOM 178 CA ARG A 12 -0.242 -2.560 1.064 1.00 0.00 C ATOM 179 C ARG A 12 0.611 -3.764 1.425 1.00 0.00 C ATOM 180 O ARG A 12 1.670 -3.626 2.029 1.00 0.00 O ATOM 181 CB ARG A 12 -1.069 -2.135 2.275 1.00 0.00 C ATOM 182 CG ARG A 12 -0.272 -1.351 3.306 1.00 0.00 C ATOM 183 CD ARG A 12 -1.092 -1.074 4.556 1.00 0.00 C ATOM 184 NE ARG A 12 -0.332 -0.323 5.557 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.876 0.539 6.417 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.177 0.809 6.364 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.111 1.153 7.312 1.00 0.00 N ATOM 0 H ARG A 12 -2.103 -2.923 0.169 1.00 0.00 H new ATOM 0 HA ARG A 12 0.409 -1.736 0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.909 -1.527 1.937 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.488 -3.023 2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.625 -1.909 3.575 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.058 -0.408 2.871 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.987 -0.514 4.285 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.425 -2.018 4.987 1.00 0.00 H new ATOM 0 HE ARG A 12 0.677 -0.468 5.599 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.764 0.356 5.663 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.588 1.469 7.024 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.891 0.965 7.341 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.525 1.813 7.970 1.00 0.00 H new ATOM 201 N ARG A 13 0.129 -4.940 1.050 1.00 0.00 N ATOM 202 CA ARG A 13 0.835 -6.192 1.310 1.00 0.00 C ATOM 203 C ARG A 13 2.247 -6.152 0.731 1.00 0.00 C ATOM 204 O ARG A 13 3.208 -6.570 1.376 1.00 0.00 O ATOM 205 CB ARG A 13 0.062 -7.365 0.703 1.00 0.00 C ATOM 206 CG ARG A 13 0.245 -8.677 1.451 1.00 0.00 C ATOM 207 CD ARG A 13 -0.432 -8.640 2.812 1.00 0.00 C ATOM 208 NE ARG A 13 -0.426 -9.952 3.464 1.00 0.00 N ATOM 209 CZ ARG A 13 -1.063 -10.223 4.605 1.00 0.00 C ATOM 210 NH1 ARG A 13 -1.754 -9.272 5.226 1.00 0.00 N ATOM 211 NH2 ARG A 13 -1.011 -11.447 5.121 1.00 0.00 N ATOM 0 H ARG A 13 -0.758 -5.056 0.559 1.00 0.00 H new ATOM 0 HA ARG A 13 0.907 -6.324 2.390 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.999 -7.116 0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.379 -7.500 -0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.167 -9.495 0.860 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.308 -8.880 1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.075 -7.916 3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.460 -8.297 2.696 1.00 0.00 H new ATOM 0 HE ARG A 13 0.098 -10.705 3.018 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.798 -8.333 4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.240 -9.482 6.098 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.484 -12.179 4.645 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.498 -11.654 5.993 1.00 0.00 H new ATOM 225 N ASN A 14 2.360 -5.639 -0.486 1.00 0.00 N ATOM 226 CA ASN A 14 3.648 -5.536 -1.164 1.00 0.00 C ATOM 227 C ASN A 14 4.305 -4.189 -0.869 1.00 0.00 C ATOM 228 O ASN A 14 5.520 -4.033 -0.972 1.00 0.00 O ATOM 229 CB ASN A 14 3.458 -5.716 -2.676 1.00 0.00 C ATOM 230 CG ASN A 14 4.726 -5.462 -3.473 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.970 -4.346 -3.935 1.00 0.00 O ATOM 232 ND2 ASN A 14 5.539 -6.494 -3.643 1.00 0.00 N ATOM 0 H ASN A 14 1.572 -5.285 -1.028 1.00 0.00 H new ATOM 0 HA ASN A 14 4.303 -6.324 -0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.109 -6.730 -2.874 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.678 -5.038 -3.021 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.403 -6.381 -4.173 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.301 -7.402 -3.244 1.00 0.00 H new ATOM 239 N HIS A 15 3.497 -3.220 -0.470 1.00 0.00 N ATOM 240 CA HIS A 15 4.004 -1.885 -0.181 1.00 0.00 C ATOM 241 C HIS A 15 4.063 -1.642 1.323 1.00 0.00 C ATOM 242 O HIS A 15 3.774 -0.545 1.802 1.00 0.00 O ATOM 243 CB HIS A 15 3.135 -0.824 -0.864 1.00 0.00 C ATOM 244 CG HIS A 15 3.089 -0.958 -2.357 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.149 -1.419 -3.109 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.095 -0.698 -3.238 1.00 0.00 C ATOM 247 CE1 HIS A 15 3.808 -1.435 -4.385 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.566 -1.003 -4.493 1.00 0.00 N ATOM 0 H HIS A 15 2.491 -3.330 -0.339 1.00 0.00 H new ATOM 0 HA HIS A 15 5.017 -1.811 -0.577 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.121 -0.888 -0.470 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.515 0.165 -0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.112 -0.320 -2.999 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.440 -1.749 -5.203 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.042 -0.911 -5.363 1.00 0.00 H new ATOM 257 N LYS A 16 4.459 -2.676 2.056 1.00 0.00 N ATOM 258 CA LYS A 16 4.564 -2.605 3.510 1.00 0.00 C ATOM 259 C LYS A 16 5.690 -1.675 3.942 1.00 0.00 C ATOM 260 O LYS A 16 5.664 -1.127 5.041 1.00 0.00 O ATOM 261 CB LYS A 16 4.806 -3.999 4.094 1.00 0.00 C ATOM 262 CG LYS A 16 3.540 -4.813 4.296 1.00 0.00 C ATOM 263 CD LYS A 16 3.858 -6.245 4.702 1.00 0.00 C ATOM 264 CE LYS A 16 4.663 -6.296 5.993 1.00 0.00 C ATOM 265 NZ LYS A 16 5.237 -7.648 6.236 1.00 0.00 N ATOM 0 H LYS A 16 4.715 -3.582 1.663 1.00 0.00 H new ATOM 0 HA LYS A 16 3.622 -2.207 3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.476 -4.547 3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.317 -3.897 5.052 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.923 -4.344 5.063 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.957 -4.815 3.375 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.930 -6.802 4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.417 -6.734 3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.468 -5.562 5.948 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.024 -6.017 6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.778 -7.641 7.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.468 -8.345 6.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.867 -7.904 5.449 1.00 0.00 H new ATOM 279 N LYS A 17 6.682 -1.508 3.077 1.00 0.00 N ATOM 280 CA LYS A 17 7.816 -0.649 3.388 1.00 0.00 C ATOM 281 C LYS A 17 7.479 0.812 3.161 1.00 0.00 C ATOM 282 O LYS A 17 8.083 1.696 3.765 1.00 0.00 O ATOM 283 CB LYS A 17 9.036 -1.044 2.556 1.00 0.00 C ATOM 284 CG LYS A 17 10.091 -1.802 3.350 1.00 0.00 C ATOM 285 CD LYS A 17 10.599 -0.975 4.523 1.00 0.00 C ATOM 286 CE LYS A 17 11.582 -1.756 5.381 1.00 0.00 C ATOM 287 NZ LYS A 17 12.015 -0.974 6.571 1.00 0.00 N ATOM 0 H LYS A 17 6.724 -1.953 2.160 1.00 0.00 H new ATOM 0 HA LYS A 17 8.052 -0.783 4.444 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.711 -1.660 1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.486 -0.145 2.135 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.670 -2.738 3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.924 -2.061 2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.081 -0.072 4.149 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.755 -0.656 5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.120 -2.688 5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.454 -2.023 4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.685 -1.538 7.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.478 -0.096 6.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.186 -0.741 7.154 1.00 0.00 H new ATOM 301 N PHE A 18 6.523 1.058 2.286 1.00 0.00 N ATOM 302 CA PHE A 18 6.101 2.415 1.990 1.00 0.00 C ATOM 303 C PHE A 18 5.079 2.877 3.018 1.00 0.00 C ATOM 304 O PHE A 18 5.208 3.947 3.609 1.00 0.00 O ATOM 305 CB PHE A 18 5.494 2.497 0.587 1.00 0.00 C ATOM 306 CG PHE A 18 6.458 2.171 -0.515 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.352 3.123 -0.973 1.00 0.00 C ATOM 308 CD2 PHE A 18 6.468 0.913 -1.096 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.241 2.828 -1.989 1.00 0.00 C ATOM 310 CE2 PHE A 18 7.353 0.611 -2.112 1.00 0.00 C ATOM 311 CZ PHE A 18 8.241 1.570 -2.559 1.00 0.00 C ATOM 0 H PHE A 18 6.023 0.336 1.767 1.00 0.00 H new ATOM 0 HA PHE A 18 6.975 3.065 2.031 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.647 1.814 0.528 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.104 3.503 0.429 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.355 4.108 -0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.775 0.160 -0.750 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.934 3.580 -2.337 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.351 -0.373 -2.556 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.934 1.336 -3.353 1.00 0.00 H new ATOM 321 N CYS A 19 4.069 2.052 3.235 1.00 0.00 N ATOM 322 CA CYS A 19 3.011 2.380 4.177 1.00 0.00 C ATOM 323 C CYS A 19 3.306 1.808 5.560 1.00 0.00 C ATOM 324 O CYS A 19 2.520 1.022 6.104 1.00 0.00 O ATOM 325 CB CYS A 19 1.665 1.877 3.654 1.00 0.00 C ATOM 326 SG CYS A 19 1.460 2.053 1.851 1.00 0.00 S ATOM 0 H CYS A 19 3.959 1.150 2.772 1.00 0.00 H new ATOM 0 HA CYS A 19 2.963 3.465 4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.552 0.826 3.922 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.865 2.422 4.156 1.00 0.00 H new