USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 254 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 5 CYS SG : rot 157:sc= -3.26! USER MOD Set 1.2: A 8 CYS SG : rot -50:sc= -4.36! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.21! C(o=-20!,f=-24!) USER MOD Set 1.4: A 25 HIS : no HD1:sc= -3.6! C(o=-20!,f=-23!) USER MOD Single : A 1 TYR N :NH3+ 175:sc= -0.72 (180deg=-0.783) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 101:sc= 0.221 USER MOD Single : A 17 HIS : no HD1:sc= -0.232 X(o=-0.23,f=-0.2) USER MOD Single : A 19 THR OG1 : rot 82:sc= 0.868 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -6.027 14.370 5.672 1.00 2.09 N ATOM 2 CA TYR A 1 -6.525 13.130 5.012 1.00 1.48 C ATOM 3 C TYR A 1 -7.091 13.435 3.623 1.00 1.12 C ATOM 4 O TYR A 1 -8.275 13.212 3.358 1.00 1.44 O ATOM 5 CB TYR A 1 -7.600 12.496 5.906 1.00 1.73 C ATOM 6 CG TYR A 1 -7.113 12.164 7.301 1.00 2.39 C ATOM 7 CD1 TYR A 1 -6.186 11.151 7.510 1.00 2.60 C ATOM 8 CD2 TYR A 1 -7.578 12.867 8.406 1.00 3.44 C ATOM 9 CE1 TYR A 1 -5.736 10.846 8.781 1.00 3.57 C ATOM 10 CE2 TYR A 1 -7.132 12.569 9.680 1.00 4.29 C ATOM 11 CZ TYR A 1 -6.212 11.558 9.861 1.00 4.29 C ATOM 12 OH TYR A 1 -5.764 11.259 11.128 1.00 5.32 O ATOM 0 H1 TYR A 1 -5.727 14.150 6.643 1.00 2.09 H new ATOM 0 H2 TYR A 1 -5.219 14.747 5.137 1.00 2.09 H new ATOM 0 H3 TYR A 1 -6.787 15.079 5.697 1.00 2.09 H new ATOM 0 HA TYR A 1 -5.697 12.434 4.880 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -8.447 13.178 5.979 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -7.964 11.585 5.431 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -5.811 10.592 6.665 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -8.299 13.659 8.267 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -5.016 10.055 8.927 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -7.502 13.125 10.529 1.00 4.29 H new ATOM 0 HH TYR A 1 -6.196 11.853 11.776 1.00 5.32 H new ATOM 22 N LYS A 2 -6.234 13.954 2.743 1.00 0.88 N ATOM 23 CA LYS A 2 -6.638 14.302 1.380 1.00 0.93 C ATOM 24 C LYS A 2 -6.337 13.178 0.385 1.00 0.72 C ATOM 25 O LYS A 2 -6.905 13.151 -0.710 1.00 0.91 O ATOM 26 CB LYS A 2 -5.936 15.589 0.936 1.00 1.41 C ATOM 27 CG LYS A 2 -6.458 16.837 1.628 1.00 2.00 C ATOM 28 CD LYS A 2 -7.579 17.492 0.833 1.00 2.61 C ATOM 29 CE LYS A 2 -8.614 18.129 1.747 1.00 3.34 C ATOM 30 NZ LYS A 2 -8.118 19.392 2.362 1.00 4.02 N ATOM 0 H LYS A 2 -5.253 14.143 2.950 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.717 14.455 1.390 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -4.868 15.496 1.131 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -6.055 15.705 -0.141 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -6.820 16.577 2.623 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -5.642 17.548 1.761 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -7.161 18.250 0.171 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -8.061 16.747 0.200 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -9.521 18.335 1.179 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -8.884 17.425 2.534 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -8.855 19.792 2.977 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -7.267 19.193 2.926 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -7.884 20.075 1.613 1.00 4.02 H new ATOM 44 N PHE A 3 -5.440 12.257 0.754 1.00 0.49 N ATOM 45 CA PHE A 3 -5.076 11.153 -0.127 1.00 0.44 C ATOM 46 C PHE A 3 -5.986 9.946 0.087 1.00 0.52 C ATOM 47 O PHE A 3 -6.442 9.685 1.203 1.00 1.33 O ATOM 48 CB PHE A 3 -3.617 10.750 0.100 1.00 0.43 C ATOM 49 CG PHE A 3 -2.656 11.407 -0.851 1.00 0.71 C ATOM 50 CD1 PHE A 3 -2.397 12.767 -0.767 1.00 1.37 C ATOM 51 CD2 PHE A 3 -2.016 10.667 -1.833 1.00 1.53 C ATOM 52 CE1 PHE A 3 -1.517 13.373 -1.641 1.00 1.56 C ATOM 53 CE2 PHE A 3 -1.136 11.268 -2.711 1.00 1.73 C ATOM 54 CZ PHE A 3 -0.885 12.624 -2.615 1.00 1.31 C ATOM 0 H PHE A 3 -4.958 12.258 1.653 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.200 11.495 -1.155 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.334 11.003 1.122 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.528 9.668 0.003 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -2.889 13.358 -0.009 1.00 1.37 H new ATOM 0 HD2 PHE A 3 -2.208 9.607 -1.912 1.00 1.53 H new ATOM 0 HE1 PHE A 3 -1.323 14.433 -1.563 1.00 1.56 H new ATOM 0 HE2 PHE A 3 -0.645 10.680 -3.472 1.00 1.73 H new ATOM 0 HZ PHE A 3 -0.197 13.097 -3.300 1.00 1.31 H new ATOM 64 N ALA A 4 -6.240 9.213 -0.996 1.00 0.50 N ATOM 65 CA ALA A 4 -7.089 8.026 -0.950 1.00 0.42 C ATOM 66 C ALA A 4 -6.445 6.871 -1.713 1.00 0.41 C ATOM 67 O ALA A 4 -5.965 7.048 -2.834 1.00 0.55 O ATOM 68 CB ALA A 4 -8.468 8.339 -1.515 1.00 0.49 C ATOM 0 H ALA A 4 -5.866 9.423 -1.922 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.202 7.724 0.091 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.090 7.445 -1.474 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.932 9.130 -0.926 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.371 8.667 -2.550 1.00 0.49 H new ATOM 74 N CYS A 5 -6.434 5.691 -1.095 1.00 0.36 N ATOM 75 CA CYS A 5 -5.842 4.506 -1.710 1.00 0.37 C ATOM 76 C CYS A 5 -6.742 3.938 -2.807 1.00 0.45 C ATOM 77 O CYS A 5 -7.956 3.827 -2.632 1.00 0.50 O ATOM 78 CB CYS A 5 -5.579 3.432 -0.650 1.00 0.38 C ATOM 79 SG CYS A 5 -4.458 2.117 -1.182 1.00 0.40 S ATOM 0 H CYS A 5 -6.829 5.531 -0.168 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.898 4.806 -2.164 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.165 3.909 0.238 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.530 2.986 -0.358 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.920 1.557 -0.139 1.00 0.40 H new ATOM 85 N PRO A 6 -6.152 3.559 -3.958 1.00 0.49 N ATOM 86 CA PRO A 6 -6.906 2.986 -5.079 1.00 0.59 C ATOM 87 C PRO A 6 -7.326 1.535 -4.814 1.00 0.60 C ATOM 88 O PRO A 6 -8.250 1.024 -5.449 1.00 0.67 O ATOM 89 CB PRO A 6 -5.912 3.056 -6.238 1.00 0.63 C ATOM 90 CG PRO A 6 -4.572 2.972 -5.592 1.00 0.56 C ATOM 91 CD PRO A 6 -4.707 3.650 -4.253 1.00 0.48 C ATOM 0 HA PRO A 6 -7.838 3.520 -5.266 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.065 2.237 -6.941 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.023 3.983 -6.800 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.262 1.934 -5.473 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.814 3.463 -6.202 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.110 3.151 -3.490 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.371 4.686 -4.293 1.00 0.48 H new ATOM 99 N GLU A 7 -6.635 0.880 -3.875 1.00 0.56 N ATOM 100 CA GLU A 7 -6.922 -0.505 -3.521 1.00 0.62 C ATOM 101 C GLU A 7 -7.855 -0.591 -2.312 1.00 0.64 C ATOM 102 O GLU A 7 -8.776 -1.409 -2.290 1.00 0.74 O ATOM 103 CB GLU A 7 -5.616 -1.242 -3.213 1.00 0.64 C ATOM 104 CG GLU A 7 -5.005 -1.943 -4.417 1.00 1.05 C ATOM 105 CD GLU A 7 -3.583 -2.412 -4.162 1.00 1.65 C ATOM 106 OE1 GLU A 7 -2.667 -1.561 -4.167 1.00 1.92 O ATOM 107 OE2 GLU A 7 -3.386 -3.627 -3.949 1.00 2.44 O ATOM 0 H GLU A 7 -5.868 1.295 -3.346 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.421 -0.972 -4.370 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -4.894 -0.530 -2.814 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.802 -1.979 -2.431 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -5.623 -2.800 -4.686 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.012 -1.264 -5.270 1.00 1.05 H new ATOM 114 N CYS A 8 -7.604 0.247 -1.302 1.00 0.56 N ATOM 115 CA CYS A 8 -8.413 0.252 -0.083 1.00 0.60 C ATOM 116 C CYS A 8 -8.938 1.652 0.238 1.00 0.55 C ATOM 117 O CYS A 8 -8.564 2.633 -0.399 1.00 0.52 O ATOM 118 CB CYS A 8 -7.584 -0.275 1.087 1.00 0.62 C ATOM 119 SG CYS A 8 -6.328 0.881 1.672 1.00 0.51 S ATOM 0 H CYS A 8 -6.847 0.930 -1.306 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.274 -0.397 -0.246 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.253 -0.518 1.913 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.098 -1.203 0.786 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.634 1.316 0.662 1.00 0.51 H new ATOM 125 N PRO A 9 -9.834 1.751 1.235 1.00 0.60 N ATOM 126 CA PRO A 9 -10.434 3.015 1.652 1.00 0.60 C ATOM 127 C PRO A 9 -9.662 3.720 2.778 1.00 0.53 C ATOM 128 O PRO A 9 -10.266 4.216 3.730 1.00 0.61 O ATOM 129 CB PRO A 9 -11.805 2.556 2.142 1.00 0.71 C ATOM 130 CG PRO A 9 -11.567 1.196 2.723 1.00 0.74 C ATOM 131 CD PRO A 9 -10.350 0.624 2.028 1.00 0.69 C ATOM 0 HA PRO A 9 -10.450 3.753 0.850 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.208 3.240 2.889 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.525 2.517 1.324 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.402 1.260 3.799 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.435 0.554 2.571 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.610 0.268 2.745 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.613 -0.223 1.395 1.00 0.69 H new ATOM 139 N LYS A 10 -8.330 3.774 2.667 1.00 0.45 N ATOM 140 CA LYS A 10 -7.512 4.433 3.683 1.00 0.40 C ATOM 141 C LYS A 10 -7.279 5.902 3.334 1.00 0.36 C ATOM 142 O LYS A 10 -7.346 6.298 2.168 1.00 0.45 O ATOM 143 CB LYS A 10 -6.167 3.718 3.867 1.00 0.42 C ATOM 144 CG LYS A 10 -6.295 2.260 4.281 1.00 0.59 C ATOM 145 CD LYS A 10 -6.179 2.093 5.788 1.00 0.95 C ATOM 146 CE LYS A 10 -4.850 1.462 6.180 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.832 -0.006 5.924 1.00 2.02 N ATOM 0 H LYS A 10 -7.803 3.373 1.891 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.061 4.381 4.623 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.607 3.772 2.933 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.584 4.249 4.620 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.255 1.869 3.944 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.520 1.672 3.789 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.278 3.065 6.271 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.998 1.472 6.150 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.044 1.937 5.621 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.658 1.648 7.237 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.910 -0.396 6.205 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.584 -0.464 6.477 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.989 -0.184 4.911 1.00 2.02 H new ATOM 161 N ARG A 11 -7.003 6.699 4.362 1.00 0.35 N ATOM 162 CA ARG A 11 -6.752 8.132 4.199 1.00 0.36 C ATOM 163 C ARG A 11 -5.694 8.598 5.195 1.00 0.40 C ATOM 164 O ARG A 11 -5.754 8.257 6.379 1.00 0.48 O ATOM 165 CB ARG A 11 -8.044 8.933 4.383 1.00 0.44 C ATOM 166 CG ARG A 11 -8.782 8.626 5.680 1.00 0.53 C ATOM 167 CD ARG A 11 -10.231 9.090 5.625 1.00 1.11 C ATOM 168 NE ARG A 11 -10.978 8.436 4.552 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.452 7.188 4.619 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.262 6.448 5.709 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.119 6.678 3.590 1.00 2.89 N ATOM 0 H ARG A 11 -6.947 6.375 5.327 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.384 8.304 3.188 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -7.808 9.997 4.354 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.708 8.731 3.542 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.750 7.554 5.872 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.275 9.114 6.512 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.714 8.883 6.580 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.260 10.170 5.480 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.148 8.966 3.697 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.751 6.832 6.503 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -11.628 5.497 5.750 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.269 7.238 2.751 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -12.482 5.726 3.639 1.00 2.89 H new ATOM 185 N PHE A 12 -4.709 9.352 4.705 1.00 0.44 N ATOM 186 CA PHE A 12 -3.620 9.830 5.554 1.00 0.53 C ATOM 187 C PHE A 12 -3.394 11.328 5.377 1.00 0.62 C ATOM 188 O PHE A 12 -3.565 11.867 4.280 1.00 0.66 O ATOM 189 CB PHE A 12 -2.334 9.060 5.238 1.00 0.56 C ATOM 190 CG PHE A 12 -2.499 7.559 5.239 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.432 6.957 4.414 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.724 6.750 6.057 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.596 5.594 4.395 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.884 5.373 6.043 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.826 4.798 5.207 1.00 0.47 C ATOM 0 H PHE A 12 -4.644 9.643 3.730 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.899 9.655 6.593 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -1.966 9.374 4.261 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.572 9.332 5.968 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.044 7.572 3.771 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -0.989 7.197 6.711 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.331 5.148 3.741 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.276 4.751 6.682 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.955 3.726 5.193 1.00 0.47 H new ATOM 205 N MET A 13 -3.000 11.990 6.464 1.00 0.69 N ATOM 206 CA MET A 13 -2.741 13.431 6.442 1.00 0.79 C ATOM 207 C MET A 13 -1.586 13.768 5.501 1.00 0.70 C ATOM 208 O MET A 13 -1.583 14.825 4.866 1.00 0.76 O ATOM 209 CB MET A 13 -2.431 13.943 7.852 1.00 0.91 C ATOM 210 CG MET A 13 -3.620 13.884 8.798 1.00 1.48 C ATOM 211 SD MET A 13 -3.410 14.937 10.247 1.00 1.96 S ATOM 212 CE MET A 13 -2.394 13.889 11.285 1.00 3.12 C ATOM 0 H MET A 13 -2.853 11.551 7.373 1.00 0.69 H new ATOM 0 HA MET A 13 -3.640 13.925 6.074 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.615 13.355 8.271 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.081 14.973 7.786 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.520 14.185 8.263 1.00 1.48 H new ATOM 0 HG3 MET A 13 -3.771 12.854 9.121 1.00 1.48 H new ATOM 0 HE1 MET A 13 -2.179 14.404 12.221 1.00 3.12 H new ATOM 0 HE2 MET A 13 -2.925 12.960 11.495 1.00 3.12 H new ATOM 0 HE3 MET A 13 -1.459 13.664 10.771 1.00 3.12 H new ATOM 222 N ARG A 14 -0.607 12.864 5.412 1.00 0.58 N ATOM 223 CA ARG A 14 0.550 13.065 4.545 1.00 0.52 C ATOM 224 C ARG A 14 0.394 12.294 3.238 1.00 0.48 C ATOM 225 O ARG A 14 -0.421 11.373 3.138 1.00 0.48 O ATOM 226 CB ARG A 14 1.834 12.626 5.255 1.00 0.51 C ATOM 227 CG ARG A 14 2.386 13.663 6.221 1.00 0.65 C ATOM 228 CD ARG A 14 1.532 13.779 7.477 1.00 1.57 C ATOM 229 NE ARG A 14 2.256 13.358 8.676 1.00 2.36 N ATOM 230 CZ ARG A 14 3.203 14.085 9.276 1.00 3.31 C ATOM 231 NH1 ARG A 14 3.547 15.278 8.796 1.00 3.59 N ATOM 232 NH2 ARG A 14 3.809 13.617 10.362 1.00 4.38 N ATOM 0 H ARG A 14 -0.595 11.986 5.931 1.00 0.58 H new ATOM 0 HA ARG A 14 0.615 14.129 4.315 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.639 11.702 5.800 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.593 12.400 4.506 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.405 13.395 6.498 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.435 14.632 5.724 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.203 14.811 7.597 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.636 13.170 7.363 1.00 1.57 H new ATOM 0 HE ARG A 14 2.023 12.451 9.080 1.00 2.36 H new ATOM 0 HH11 ARG A 14 3.086 15.645 7.963 1.00 3.59 H new ATOM 0 HH12 ARG A 14 4.271 15.825 9.261 1.00 3.59 H new ATOM 0 HH21 ARG A 14 3.551 12.704 10.736 1.00 4.38 H new ATOM 0 HH22 ARG A 14 4.532 14.171 10.821 1.00 4.38 H new ATOM 246 N SER A 15 1.186 12.677 2.239 1.00 0.50 N ATOM 247 CA SER A 15 1.149 12.027 0.933 1.00 0.55 C ATOM 248 C SER A 15 2.084 10.821 0.897 1.00 0.51 C ATOM 249 O SER A 15 1.703 9.746 0.432 1.00 0.54 O ATOM 250 CB SER A 15 1.515 13.022 -0.164 1.00 0.66 C ATOM 251 OG SER A 15 2.156 12.388 -1.259 1.00 0.69 O ATOM 0 H SER A 15 1.863 13.437 2.310 1.00 0.50 H new ATOM 0 HA SER A 15 0.134 11.671 0.757 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.614 13.526 -0.513 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.171 13.790 0.246 1.00 0.66 H new ATOM 0 HG SER A 15 1.509 12.252 -1.983 1.00 0.69 H new ATOM 257 N ASP A 16 3.307 11.008 1.397 1.00 0.49 N ATOM 258 CA ASP A 16 4.296 9.933 1.429 1.00 0.53 C ATOM 259 C ASP A 16 3.907 8.857 2.440 1.00 0.48 C ATOM 260 O ASP A 16 4.222 7.682 2.252 1.00 0.52 O ATOM 261 CB ASP A 16 5.680 10.487 1.765 1.00 0.59 C ATOM 262 CG ASP A 16 6.793 9.704 1.094 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.196 8.656 1.643 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.261 10.139 0.021 1.00 1.14 O ATOM 0 H ASP A 16 3.634 11.893 1.784 1.00 0.49 H new ATOM 0 HA ASP A 16 4.326 9.480 0.438 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.736 11.531 1.456 1.00 0.59 H new ATOM 0 HB3 ASP A 16 5.825 10.466 2.845 1.00 0.59 H new ATOM 269 N HIS A 17 3.219 9.266 3.508 1.00 0.44 N ATOM 270 CA HIS A 17 2.784 8.333 4.544 1.00 0.44 C ATOM 271 C HIS A 17 1.768 7.340 3.988 1.00 0.38 C ATOM 272 O HIS A 17 1.957 6.128 4.102 1.00 0.42 O ATOM 273 CB HIS A 17 2.174 9.086 5.722 1.00 0.48 C ATOM 274 CG HIS A 17 3.186 9.642 6.677 1.00 0.58 C ATOM 275 ND1 HIS A 17 2.844 10.182 7.897 1.00 0.67 N ATOM 276 CD2 HIS A 17 4.535 9.745 6.585 1.00 0.64 C ATOM 277 CE1 HIS A 17 3.935 10.593 8.515 1.00 0.77 C ATOM 278 NE2 HIS A 17 4.975 10.338 7.742 1.00 0.76 N ATOM 0 H HIS A 17 2.952 10.236 3.676 1.00 0.44 H new ATOM 0 HA HIS A 17 3.660 7.784 4.888 1.00 0.44 H new ATOM 0 HB2 HIS A 17 1.562 9.903 5.340 1.00 0.48 H new ATOM 0 HB3 HIS A 17 1.508 8.415 6.264 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.148 9.421 5.757 1.00 0.64 H new ATOM 0 HE1 HIS A 17 3.971 11.059 9.489 1.00 0.77 H new ATOM 0 HE2 HIS A 17 5.947 10.548 7.968 1.00 0.76 H new ATOM 287 N LEU A 18 0.697 7.858 3.376 1.00 0.35 N ATOM 288 CA LEU A 18 -0.333 7.007 2.792 1.00 0.35 C ATOM 289 C LEU A 18 0.277 6.081 1.753 1.00 0.37 C ATOM 290 O LEU A 18 -0.034 4.891 1.712 1.00 0.39 O ATOM 291 CB LEU A 18 -1.429 7.856 2.148 1.00 0.44 C ATOM 292 CG LEU A 18 -2.614 7.074 1.576 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.859 7.940 1.536 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.287 6.545 0.195 1.00 0.85 C ATOM 0 H LEU A 18 0.526 8.858 3.275 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.775 6.408 3.588 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.804 8.559 2.891 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.984 8.446 1.347 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.810 6.225 2.230 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.689 7.365 1.126 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -4.107 8.267 2.546 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.676 8.811 0.907 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -3.142 5.992 -0.195 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -2.061 7.379 -0.470 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.423 5.883 0.254 1.00 0.85 H new ATOM 306 N THR A 19 1.155 6.634 0.919 1.00 0.42 N ATOM 307 CA THR A 19 1.813 5.851 -0.111 1.00 0.50 C ATOM 308 C THR A 19 2.691 4.770 0.518 1.00 0.55 C ATOM 309 O THR A 19 2.805 3.667 -0.021 1.00 0.62 O ATOM 310 CB THR A 19 2.644 6.750 -1.031 1.00 0.59 C ATOM 311 OG1 THR A 19 1.837 7.760 -1.610 1.00 0.59 O ATOM 312 CG2 THR A 19 3.316 6.001 -2.162 1.00 0.73 C ATOM 0 H THR A 19 1.423 7.618 0.940 1.00 0.42 H new ATOM 0 HA THR A 19 1.045 5.366 -0.713 1.00 0.50 H new ATOM 0 HB THR A 19 3.416 7.176 -0.390 1.00 0.59 H new ATOM 0 HG1 THR A 19 1.729 8.498 -0.974 1.00 0.59 H new ATOM 0 HG21 THR A 19 3.887 6.700 -2.773 1.00 0.73 H new ATOM 0 HG22 THR A 19 3.987 5.247 -1.751 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.559 5.516 -2.778 1.00 0.73 H new ATOM 320 N LEU A 20 3.288 5.082 1.676 1.00 0.54 N ATOM 321 CA LEU A 20 4.125 4.117 2.386 1.00 0.63 C ATOM 322 C LEU A 20 3.276 2.923 2.820 1.00 0.62 C ATOM 323 O LEU A 20 3.751 1.787 2.857 1.00 0.71 O ATOM 324 CB LEU A 20 4.788 4.767 3.605 1.00 0.64 C ATOM 325 CG LEU A 20 5.991 4.008 4.173 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.234 4.272 3.336 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.230 4.397 5.625 1.00 0.87 C ATOM 0 H LEU A 20 3.206 5.989 2.135 1.00 0.54 H new ATOM 0 HA LEU A 20 4.912 3.774 1.714 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.109 5.772 3.332 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.041 4.873 4.392 1.00 0.64 H new ATOM 0 HG LEU A 20 5.773 2.941 4.135 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.078 3.724 3.755 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.060 3.942 2.312 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.456 5.339 3.341 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.088 3.848 6.012 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.426 5.467 5.687 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.347 4.154 6.217 1.00 0.87 H new ATOM 339 N HIS A 21 2.008 3.201 3.130 1.00 0.53 N ATOM 340 CA HIS A 21 1.057 2.183 3.545 1.00 0.53 C ATOM 341 C HIS A 21 0.802 1.185 2.427 1.00 0.54 C ATOM 342 O HIS A 21 0.785 -0.019 2.648 1.00 0.60 O ATOM 343 CB HIS A 21 -0.268 2.861 3.948 1.00 0.47 C ATOM 344 CG HIS A 21 -1.452 2.537 3.071 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.326 3.482 2.588 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.907 1.346 2.602 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.262 2.848 1.873 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.050 1.551 1.850 1.00 0.47 N ATOM 0 H HIS A 21 1.617 4.142 3.098 1.00 0.53 H new ATOM 0 HA HIS A 21 1.474 1.642 4.395 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.507 2.575 4.972 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.120 3.941 3.945 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.271 4.488 2.747 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.447 0.387 2.788 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -4.087 3.339 1.378 1.00 0.88 H new ATOM 356 N ILE A 22 0.560 1.710 1.236 1.00 0.51 N ATOM 357 CA ILE A 22 0.245 0.884 0.071 1.00 0.54 C ATOM 358 C ILE A 22 1.372 -0.095 -0.300 1.00 0.63 C ATOM 359 O ILE A 22 1.197 -0.933 -1.185 1.00 0.70 O ATOM 360 CB ILE A 22 -0.151 1.748 -1.151 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.047 2.917 -0.724 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.887 0.906 -2.181 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.811 4.178 -1.513 1.00 0.51 C ATOM 0 H ILE A 22 0.575 2.712 1.046 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.615 0.280 0.361 1.00 0.54 H new ATOM 0 HB ILE A 22 0.765 2.142 -1.591 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.091 2.622 -0.831 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.881 3.124 0.333 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.158 1.529 -3.033 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.241 0.094 -2.516 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.790 0.491 -1.733 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.480 4.961 -1.156 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.223 4.498 -1.386 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -1.005 3.988 -2.569 1.00 0.51 H new ATOM 375 N LEU A 23 2.514 -0.017 0.392 1.00 0.65 N ATOM 376 CA LEU A 23 3.621 -0.932 0.132 1.00 0.75 C ATOM 377 C LEU A 23 3.240 -2.362 0.531 1.00 0.79 C ATOM 378 O LEU A 23 3.646 -3.321 -0.126 1.00 0.86 O ATOM 379 CB LEU A 23 4.877 -0.494 0.891 1.00 0.84 C ATOM 380 CG LEU A 23 5.832 0.406 0.103 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.498 1.416 1.025 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.879 -0.430 -0.621 1.00 1.27 C ATOM 0 H LEU A 23 2.691 0.665 1.129 1.00 0.65 H new ATOM 0 HA LEU A 23 3.835 -0.909 -0.937 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.571 0.031 1.796 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.420 -1.384 1.208 1.00 0.84 H new ATOM 0 HG LEU A 23 5.253 0.952 -0.642 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.173 2.047 0.447 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.736 2.037 1.496 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.063 0.889 1.794 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.549 0.227 -1.176 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.453 -1.004 0.107 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.385 -1.112 -1.313 1.00 1.27 H new ATOM 394 N LEU A 24 2.452 -2.498 1.611 1.00 0.77 N ATOM 395 CA LEU A 24 2.018 -3.825 2.080 1.00 0.85 C ATOM 396 C LEU A 24 1.007 -4.465 1.122 1.00 0.79 C ATOM 397 O LEU A 24 0.888 -5.692 1.077 1.00 0.83 O ATOM 398 CB LEU A 24 1.423 -3.783 3.498 1.00 0.91 C ATOM 399 CG LEU A 24 0.720 -2.492 3.920 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.610 -2.326 3.193 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.514 -2.495 5.422 1.00 1.80 C ATOM 0 H LEU A 24 2.106 -1.717 2.169 1.00 0.77 H new ATOM 0 HA LEU A 24 2.919 -4.437 2.106 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.710 -4.602 3.590 1.00 0.91 H new ATOM 0 HB3 LEU A 24 2.227 -3.978 4.208 1.00 0.91 H new ATOM 0 HG LEU A 24 1.350 -1.645 3.647 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.087 -1.400 3.513 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.435 -2.291 2.118 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.260 -3.169 3.427 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.013 -1.575 5.722 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.100 -3.351 5.703 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.480 -2.562 5.922 1.00 1.80 H new ATOM 413 N HIS A 25 0.281 -3.638 0.363 1.00 0.72 N ATOM 414 CA HIS A 25 -0.719 -4.133 -0.587 1.00 0.70 C ATOM 415 C HIS A 25 -0.122 -5.165 -1.544 1.00 0.73 C ATOM 416 O HIS A 25 -0.747 -6.186 -1.833 1.00 0.75 O ATOM 417 CB HIS A 25 -1.317 -2.976 -1.392 1.00 0.69 C ATOM 418 CG HIS A 25 -2.567 -2.409 -0.798 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.719 -3.135 -0.586 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.835 -1.150 -0.368 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.629 -2.312 -0.049 1.00 0.84 C ATOM 422 NE2 HIS A 25 -4.141 -1.099 0.104 1.00 0.72 N ATOM 0 H HIS A 25 0.368 -2.622 0.388 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.506 -4.615 -0.007 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.574 -2.183 -1.477 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.531 -3.322 -2.403 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -2.144 -0.320 -0.389 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.632 -2.605 0.223 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.623 -0.287 0.490 1.00 0.72 H new ATOM 430 N GLU A 26 1.086 -4.889 -2.038 1.00 0.80 N ATOM 431 CA GLU A 26 1.760 -5.792 -2.967 1.00 0.89 C ATOM 432 C GLU A 26 2.483 -6.913 -2.219 1.00 0.78 C ATOM 433 O GLU A 26 2.268 -8.093 -2.504 1.00 0.90 O ATOM 434 CB GLU A 26 2.747 -5.018 -3.848 1.00 1.15 C ATOM 435 CG GLU A 26 2.144 -3.789 -4.519 1.00 1.74 C ATOM 436 CD GLU A 26 0.769 -4.049 -5.110 1.00 2.61 C ATOM 437 OE1 GLU A 26 0.690 -4.740 -6.149 1.00 2.91 O ATOM 438 OE2 GLU A 26 -0.228 -3.563 -4.535 1.00 3.48 O ATOM 0 H GLU A 26 1.616 -4.048 -1.809 1.00 0.80 H new ATOM 0 HA GLU A 26 1.001 -6.244 -3.605 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.596 -4.707 -3.239 1.00 1.15 H new ATOM 0 HB3 GLU A 26 3.134 -5.687 -4.617 1.00 1.15 H new ATOM 0 HG2 GLU A 26 2.073 -2.982 -3.790 1.00 1.74 H new ATOM 0 HG3 GLU A 26 2.814 -3.448 -5.308 1.00 1.74 H new ATOM 445 N ASN A 27 3.335 -6.542 -1.261 1.00 0.80 N ATOM 446 CA ASN A 27 4.081 -7.524 -0.476 1.00 0.85 C ATOM 447 C ASN A 27 4.329 -7.025 0.946 1.00 0.76 C ATOM 448 O ASN A 27 4.416 -5.819 1.185 1.00 1.61 O ATOM 449 CB ASN A 27 5.417 -7.850 -1.151 1.00 1.35 C ATOM 450 CG ASN A 27 5.802 -9.310 -0.995 1.00 1.93 C ATOM 451 OD1 ASN A 27 5.422 -10.153 -1.807 1.00 2.60 O ATOM 452 ND2 ASN A 27 6.556 -9.618 0.057 1.00 2.43 N ATOM 0 H ASN A 27 3.524 -5.571 -1.012 1.00 0.80 H new ATOM 0 HA ASN A 27 3.477 -8.430 -0.422 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.355 -7.605 -2.211 1.00 1.35 H new ATOM 0 HB3 ASN A 27 6.200 -7.223 -0.724 1.00 1.35 H new ATOM 0 HD21 ASN A 27 6.841 -10.585 0.215 1.00 2.43 H new ATOM 0 HD22 ASN A 27 6.849 -8.888 0.706 1.00 2.43 H new ATOM 459 N LYS A 28 4.448 -7.965 1.885 1.00 0.98 N ATOM 460 CA LYS A 28 4.693 -7.632 3.289 1.00 1.34 C ATOM 461 C LYS A 28 6.039 -6.927 3.460 1.00 2.12 C ATOM 462 O LYS A 28 6.938 -7.073 2.628 1.00 2.87 O ATOM 463 CB LYS A 28 4.659 -8.897 4.152 1.00 1.96 C ATOM 464 CG LYS A 28 3.319 -9.138 4.831 1.00 2.53 C ATOM 465 CD LYS A 28 3.472 -9.992 6.080 1.00 3.45 C ATOM 466 CE LYS A 28 3.659 -11.463 5.736 1.00 4.19 C ATOM 467 NZ LYS A 28 3.923 -12.290 6.945 1.00 4.53 N ATOM 0 H LYS A 28 4.378 -8.965 1.698 1.00 0.98 H new ATOM 0 HA LYS A 28 3.903 -6.955 3.614 1.00 1.34 H new ATOM 0 HB2 LYS A 28 4.901 -9.758 3.529 1.00 1.96 H new ATOM 0 HB3 LYS A 28 5.435 -8.827 4.914 1.00 1.96 H new ATOM 0 HG2 LYS A 28 2.867 -8.182 5.096 1.00 2.53 H new ATOM 0 HG3 LYS A 28 2.640 -9.629 4.134 1.00 2.53 H new ATOM 0 HD2 LYS A 28 4.327 -9.642 6.658 1.00 3.45 H new ATOM 0 HD3 LYS A 28 2.591 -9.875 6.711 1.00 3.45 H new ATOM 0 HE2 LYS A 28 2.767 -11.833 5.231 1.00 4.19 H new ATOM 0 HE3 LYS A 28 4.488 -11.569 5.036 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 4.044 -13.284 6.666 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 4.789 -11.954 7.413 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 3.121 -12.210 7.602 1.00 4.53 H new ATOM 481 N LYS A 29 6.168 -6.162 4.544 1.00 2.71 N ATOM 482 CA LYS A 29 7.401 -5.433 4.831 1.00 3.85 C ATOM 483 C LYS A 29 8.539 -6.393 5.178 1.00 4.78 C ATOM 484 O LYS A 29 9.606 -6.302 4.536 1.00 5.38 O ATOM 485 CB LYS A 29 7.180 -4.443 5.978 1.00 4.19 C ATOM 486 CG LYS A 29 8.324 -3.460 6.166 1.00 4.80 C ATOM 487 CD LYS A 29 8.156 -2.648 7.440 1.00 5.50 C ATOM 488 CE LYS A 29 9.455 -1.968 7.845 1.00 6.30 C ATOM 489 NZ LYS A 29 9.334 -1.274 9.157 1.00 7.15 N ATOM 0 H LYS A 29 5.432 -6.032 5.238 1.00 2.71 H new ATOM 0 HA LYS A 29 7.682 -4.880 3.934 1.00 3.85 H new ATOM 0 HB2 LYS A 29 6.261 -3.886 5.794 1.00 4.19 H new ATOM 0 HB3 LYS A 29 7.035 -5.000 6.904 1.00 4.19 H new ATOM 0 HG2 LYS A 29 9.269 -4.002 6.201 1.00 4.80 H new ATOM 0 HG3 LYS A 29 8.373 -2.788 5.309 1.00 4.80 H new ATOM 0 HD2 LYS A 29 7.381 -1.896 7.293 1.00 5.50 H new ATOM 0 HD3 LYS A 29 7.819 -3.300 8.246 1.00 5.50 H new ATOM 0 HE2 LYS A 29 10.251 -2.710 7.899 1.00 6.30 H new ATOM 0 HE3 LYS A 29 9.742 -1.248 7.079 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 10.240 -0.824 9.396 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 8.592 -0.548 9.099 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 9.085 -1.965 9.894 1.00 7.15 H new TER 503 LYS A 29