USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 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 -168:sc= -3.57! USER MOD Set 1.2: A 8 CYS SG : rot -108:sc= -4.61! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.1! C(o=-21!,f=-22!) USER MOD Set 1.4: A 25 HIS : no HE2:sc= -1.62 K(o=-21,f=-23) USER MOD Single : A 1 TYR N :NH3+ 147:sc= 0.414 (180deg=0.096) 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 180:sc=-0.00893 USER MOD Single : A 17 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.012) USER MOD Single : A 19 THR OG1 : rot 76:sc= 0.956 USER MOD Single : A 27 ASN : amide:sc= -0.144 X(o=-0.14,f=0.0082) 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 -9.836 14.606 4.108 1.00 2.09 N ATOM 2 CA TYR A 1 -8.773 13.671 3.639 1.00 1.48 C ATOM 3 C TYR A 1 -8.793 13.531 2.118 1.00 1.12 C ATOM 4 O TYR A 1 -9.697 12.910 1.554 1.00 1.44 O ATOM 5 CB TYR A 1 -8.988 12.302 4.298 1.00 1.73 C ATOM 6 CG TYR A 1 -9.007 12.347 5.812 1.00 2.39 C ATOM 7 CD1 TYR A 1 -7.828 12.453 6.539 1.00 3.44 C ATOM 8 CD2 TYR A 1 -10.206 12.283 6.512 1.00 2.60 C ATOM 9 CE1 TYR A 1 -7.843 12.495 7.920 1.00 4.29 C ATOM 10 CE2 TYR A 1 -10.229 12.324 7.892 1.00 3.57 C ATOM 11 CZ TYR A 1 -9.045 12.430 8.592 1.00 4.29 C ATOM 12 OH TYR A 1 -9.065 12.472 9.968 1.00 5.32 O ATOM 0 H1 TYR A 1 -10.186 14.296 5.037 1.00 2.09 H new ATOM 0 H2 TYR A 1 -9.443 15.566 4.188 1.00 2.09 H new ATOM 0 H3 TYR A 1 -10.621 14.609 3.426 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.800 14.072 3.922 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -9.930 11.883 3.945 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -8.197 11.625 3.974 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -6.884 12.503 6.016 1.00 3.44 H new ATOM 0 HD2 TYR A 1 -11.135 12.200 5.968 1.00 2.60 H new ATOM 0 HE1 TYR A 1 -6.918 12.578 8.470 1.00 4.29 H new ATOM 0 HE2 TYR A 1 -11.169 12.273 8.421 1.00 3.57 H new ATOM 0 HH TYR A 1 -9.991 12.417 10.284 1.00 5.32 H new ATOM 22 N LYS A 2 -7.789 14.112 1.461 1.00 0.88 N ATOM 23 CA LYS A 2 -7.687 14.054 0.002 1.00 0.93 C ATOM 24 C LYS A 2 -6.850 12.856 -0.463 1.00 0.72 C ATOM 25 O LYS A 2 -6.912 12.473 -1.632 1.00 0.91 O ATOM 26 CB LYS A 2 -7.086 15.355 -0.542 1.00 1.41 C ATOM 27 CG LYS A 2 -8.089 16.221 -1.290 1.00 2.00 C ATOM 28 CD LYS A 2 -7.559 16.636 -2.656 1.00 2.61 C ATOM 29 CE LYS A 2 -8.651 16.600 -3.715 1.00 3.34 C ATOM 30 NZ LYS A 2 -8.460 17.656 -4.751 1.00 4.02 N ATOM 0 H LYS A 2 -7.035 14.628 1.915 1.00 0.88 H new ATOM 0 HA LYS A 2 -8.696 13.929 -0.392 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -6.670 15.928 0.287 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -6.259 15.113 -1.209 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -9.024 15.674 -1.412 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -8.315 17.110 -0.701 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -7.143 17.642 -2.595 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -6.746 15.972 -2.948 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -8.660 15.621 -4.193 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -9.623 16.731 -3.239 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -9.225 17.596 -5.453 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -8.477 18.593 -4.299 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -7.545 17.516 -5.224 1.00 4.02 H new ATOM 44 N PHE A 3 -6.072 12.269 0.451 1.00 0.49 N ATOM 45 CA PHE A 3 -5.235 11.127 0.131 1.00 0.44 C ATOM 46 C PHE A 3 -6.000 9.822 0.346 1.00 0.52 C ATOM 47 O PHE A 3 -6.426 9.520 1.463 1.00 1.33 O ATOM 48 CB PHE A 3 -3.976 11.138 1.000 1.00 0.43 C ATOM 49 CG PHE A 3 -3.356 12.500 1.180 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.776 13.343 2.197 1.00 1.37 C ATOM 51 CD2 PHE A 3 -2.352 12.934 0.331 1.00 1.53 C ATOM 52 CE1 PHE A 3 -3.205 14.591 2.364 1.00 1.56 C ATOM 53 CE2 PHE A 3 -1.777 14.180 0.492 1.00 1.73 C ATOM 54 CZ PHE A 3 -2.205 15.009 1.510 1.00 1.31 C ATOM 0 H PHE A 3 -6.010 12.574 1.422 1.00 0.49 H new ATOM 0 HA PHE A 3 -4.948 11.195 -0.918 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -4.223 10.732 1.981 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.237 10.471 0.556 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -4.559 13.021 2.867 1.00 1.37 H new ATOM 0 HD2 PHE A 3 -2.014 12.290 -0.467 1.00 1.53 H new ATOM 0 HE1 PHE A 3 -3.541 15.237 3.161 1.00 1.56 H new ATOM 0 HE2 PHE A 3 -0.994 14.505 -0.177 1.00 1.73 H new ATOM 0 HZ PHE A 3 -1.758 15.984 1.638 1.00 1.31 H new ATOM 64 N ALA A 4 -6.174 9.056 -0.731 1.00 0.50 N ATOM 65 CA ALA A 4 -6.890 7.785 -0.665 1.00 0.42 C ATOM 66 C ALA A 4 -6.201 6.716 -1.509 1.00 0.41 C ATOM 67 O ALA A 4 -5.612 7.016 -2.550 1.00 0.55 O ATOM 68 CB ALA A 4 -8.332 7.969 -1.118 1.00 0.49 C ATOM 0 H ALA A 4 -5.828 9.295 -1.660 1.00 0.50 H new ATOM 0 HA ALA A 4 -6.884 7.448 0.372 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.855 7.014 -1.064 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.828 8.691 -0.469 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.347 8.333 -2.145 1.00 0.49 H new ATOM 74 N CYS A 5 -6.282 5.466 -1.053 1.00 0.36 N ATOM 75 CA CYS A 5 -5.670 4.346 -1.763 1.00 0.37 C ATOM 76 C CYS A 5 -6.569 3.867 -2.903 1.00 0.45 C ATOM 77 O CYS A 5 -7.787 3.766 -2.744 1.00 0.50 O ATOM 78 CB CYS A 5 -5.397 3.191 -0.793 1.00 0.38 C ATOM 79 SG CYS A 5 -4.303 1.908 -1.445 1.00 0.40 S ATOM 0 H CYS A 5 -6.766 5.205 -0.194 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.726 4.688 -2.188 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -4.959 3.595 0.119 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.347 2.734 -0.515 1.00 0.38 H new ATOM 0 HG CYS A 5 -4.344 0.867 -0.668 1.00 0.40 H new ATOM 85 N PRO A 6 -5.980 3.561 -4.077 1.00 0.49 N ATOM 86 CA PRO A 6 -6.740 3.083 -5.240 1.00 0.59 C ATOM 87 C PRO A 6 -7.355 1.697 -5.013 1.00 0.60 C ATOM 88 O PRO A 6 -8.271 1.297 -5.733 1.00 0.67 O ATOM 89 CB PRO A 6 -5.692 3.031 -6.357 1.00 0.63 C ATOM 90 CG PRO A 6 -4.386 2.897 -5.651 1.00 0.56 C ATOM 91 CD PRO A 6 -4.535 3.650 -4.360 1.00 0.48 C ATOM 0 HA PRO A 6 -7.587 3.732 -5.463 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -5.868 2.188 -7.025 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -5.720 3.933 -6.968 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.148 1.849 -5.467 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.574 3.308 -6.251 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -3.941 3.202 -3.563 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.208 4.685 -4.458 1.00 0.48 H new ATOM 99 N GLU A 7 -6.847 0.970 -4.011 1.00 0.56 N ATOM 100 CA GLU A 7 -7.346 -0.364 -3.694 1.00 0.62 C ATOM 101 C GLU A 7 -8.220 -0.345 -2.438 1.00 0.64 C ATOM 102 O GLU A 7 -9.329 -0.883 -2.441 1.00 0.74 O ATOM 103 CB GLU A 7 -6.177 -1.336 -3.504 1.00 0.64 C ATOM 104 CG GLU A 7 -6.502 -2.768 -3.896 1.00 1.05 C ATOM 105 CD GLU A 7 -7.204 -3.535 -2.790 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.517 -3.980 -1.848 1.00 2.44 O ATOM 107 OE2 GLU A 7 -8.441 -3.688 -2.867 1.00 1.92 O ATOM 0 H GLU A 7 -6.089 1.288 -3.407 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.959 -0.700 -4.530 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.329 -0.990 -4.095 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.866 -1.316 -2.459 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.133 -2.762 -4.785 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.580 -3.285 -4.162 1.00 1.05 H new ATOM 114 N CYS A 8 -7.713 0.268 -1.365 1.00 0.56 N ATOM 115 CA CYS A 8 -8.449 0.344 -0.103 1.00 0.60 C ATOM 116 C CYS A 8 -8.885 1.776 0.215 1.00 0.55 C ATOM 117 O CYS A 8 -8.450 2.730 -0.428 1.00 0.52 O ATOM 118 CB CYS A 8 -7.595 -0.204 1.040 1.00 0.62 C ATOM 119 SG CYS A 8 -6.170 0.823 1.454 1.00 0.51 S ATOM 0 H CYS A 8 -6.798 0.718 -1.346 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.348 -0.264 -0.211 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.220 -0.313 1.926 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.245 -1.201 0.772 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.080 0.230 1.065 1.00 0.51 H new ATOM 125 N PRO A 9 -9.772 1.935 1.213 1.00 0.60 N ATOM 126 CA PRO A 9 -10.298 3.235 1.623 1.00 0.60 C ATOM 127 C PRO A 9 -9.518 3.891 2.772 1.00 0.53 C ATOM 128 O PRO A 9 -10.118 4.503 3.659 1.00 0.61 O ATOM 129 CB PRO A 9 -11.705 2.858 2.078 1.00 0.71 C ATOM 130 CG PRO A 9 -11.553 1.496 2.681 1.00 0.74 C ATOM 131 CD PRO A 9 -10.362 0.847 2.011 1.00 0.69 C ATOM 0 HA PRO A 9 -10.242 3.975 0.825 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.092 3.573 2.805 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.403 2.846 1.241 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.399 1.566 3.758 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.454 0.902 2.526 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.654 0.458 2.743 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.664 0.009 1.383 1.00 0.69 H new ATOM 139 N LYS A 10 -8.184 3.779 2.760 1.00 0.45 N ATOM 140 CA LYS A 10 -7.366 4.383 3.813 1.00 0.40 C ATOM 141 C LYS A 10 -7.194 5.885 3.577 1.00 0.36 C ATOM 142 O LYS A 10 -7.297 6.364 2.445 1.00 0.45 O ATOM 143 CB LYS A 10 -5.995 3.700 3.917 1.00 0.42 C ATOM 144 CG LYS A 10 -6.071 2.196 4.121 1.00 0.59 C ATOM 145 CD LYS A 10 -6.147 1.838 5.595 1.00 0.95 C ATOM 146 CE LYS A 10 -6.039 0.336 5.811 1.00 1.27 C ATOM 147 NZ LYS A 10 -6.695 -0.093 7.078 1.00 2.02 N ATOM 0 H LYS A 10 -7.656 3.282 2.042 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.890 4.237 4.758 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.428 3.906 3.009 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.442 4.142 4.746 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.946 1.801 3.604 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.196 1.722 3.675 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.346 2.343 6.135 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.088 2.199 6.010 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.497 -0.185 4.971 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.988 0.047 5.831 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -6.599 -1.123 7.187 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.241 0.384 7.883 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -7.704 0.159 7.050 1.00 2.02 H new ATOM 161 N ARG A 11 -6.933 6.617 4.658 1.00 0.35 N ATOM 162 CA ARG A 11 -6.747 8.069 4.592 1.00 0.36 C ATOM 163 C ARG A 11 -5.616 8.505 5.522 1.00 0.40 C ATOM 164 O ARG A 11 -5.542 8.063 6.671 1.00 0.48 O ATOM 165 CB ARG A 11 -8.048 8.802 4.952 1.00 0.44 C ATOM 166 CG ARG A 11 -8.542 8.548 6.371 1.00 0.53 C ATOM 167 CD ARG A 11 -9.356 7.265 6.465 1.00 1.11 C ATOM 168 NE ARG A 11 -8.637 6.205 7.175 1.00 1.71 N ATOM 169 CZ ARG A 11 -9.006 4.921 7.178 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.097 4.528 6.528 1.00 2.70 N ATOM 171 NH2 ARG A 11 -8.277 4.026 7.839 1.00 2.89 N ATOM 0 H ARG A 11 -6.845 6.227 5.597 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.478 8.332 3.569 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -7.896 9.873 4.820 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.826 8.502 4.250 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -7.689 8.488 7.047 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.151 9.390 6.700 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.296 7.470 6.977 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.608 6.922 5.461 1.00 1.11 H new ATOM 0 HE ARG A 11 -7.802 6.463 7.700 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.661 5.209 6.020 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -10.370 3.545 6.537 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -7.440 4.321 8.341 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -8.555 3.045 7.844 1.00 2.89 H new ATOM 185 N PHE A 12 -4.716 9.347 5.011 1.00 0.44 N ATOM 186 CA PHE A 12 -3.570 9.808 5.794 1.00 0.53 C ATOM 187 C PHE A 12 -3.373 11.314 5.662 1.00 0.62 C ATOM 188 O PHE A 12 -3.678 11.899 4.625 1.00 0.66 O ATOM 189 CB PHE A 12 -2.306 9.076 5.342 1.00 0.56 C ATOM 190 CG PHE A 12 -2.433 7.574 5.341 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.385 6.956 4.551 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.603 6.781 6.117 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.512 5.590 4.528 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.727 5.402 6.100 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.687 4.809 5.299 1.00 0.47 C ATOM 0 H PHE A 12 -4.758 9.722 4.063 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.767 9.586 6.843 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.046 9.409 4.337 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.481 9.360 5.995 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.041 7.560 3.941 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -0.852 7.243 6.741 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.262 5.129 3.903 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.077 4.792 6.709 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.787 3.734 5.280 1.00 0.47 H new ATOM 205 N MET A 13 -2.848 11.932 6.720 1.00 0.69 N ATOM 206 CA MET A 13 -2.596 13.373 6.724 1.00 0.79 C ATOM 207 C MET A 13 -1.467 13.730 5.755 1.00 0.70 C ATOM 208 O MET A 13 -1.489 14.793 5.131 1.00 0.76 O ATOM 209 CB MET A 13 -2.244 13.850 8.136 1.00 0.91 C ATOM 210 CG MET A 13 -3.447 13.949 9.061 1.00 1.48 C ATOM 211 SD MET A 13 -2.983 14.054 10.799 1.00 1.96 S ATOM 212 CE MET A 13 -3.271 12.368 11.330 1.00 3.12 C ATOM 0 H MET A 13 -2.589 11.457 7.585 1.00 0.69 H new ATOM 0 HA MET A 13 -3.506 13.876 6.397 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.516 13.165 8.571 1.00 0.91 H new ATOM 0 HB3 MET A 13 -1.764 14.826 8.072 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.035 14.827 8.793 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.087 13.079 8.912 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.028 12.273 12.388 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.319 12.111 11.174 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.642 11.692 10.751 1.00 3.12 H new ATOM 222 N ARG A 14 -0.486 12.833 5.631 1.00 0.58 N ATOM 223 CA ARG A 14 0.647 13.046 4.736 1.00 0.52 C ATOM 224 C ARG A 14 0.457 12.286 3.424 1.00 0.48 C ATOM 225 O ARG A 14 -0.325 11.334 3.353 1.00 0.48 O ATOM 226 CB ARG A 14 1.947 12.597 5.409 1.00 0.51 C ATOM 227 CG ARG A 14 2.422 13.533 6.509 1.00 0.65 C ATOM 228 CD ARG A 14 2.571 12.804 7.837 1.00 1.57 C ATOM 229 NE ARG A 14 3.948 12.834 8.331 1.00 2.36 N ATOM 230 CZ ARG A 14 4.441 13.786 9.129 1.00 3.31 C ATOM 231 NH1 ARG A 14 3.681 14.809 9.515 1.00 3.59 N ATOM 232 NH2 ARG A 14 5.702 13.716 9.539 1.00 4.38 N ATOM 0 H ARG A 14 -0.456 11.951 6.142 1.00 0.58 H new ATOM 0 HA ARG A 14 0.706 14.112 4.515 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.803 11.601 5.829 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.727 12.514 4.653 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.378 13.974 6.226 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.713 14.354 6.621 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.911 13.259 8.576 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.251 11.769 7.719 1.00 1.57 H new ATOM 0 HE ARG A 14 4.573 12.079 8.048 1.00 2.36 H new ATOM 0 HH11 ARG A 14 2.712 14.872 9.201 1.00 3.59 H new ATOM 0 HH12 ARG A 14 4.067 15.530 10.124 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.291 12.937 9.245 1.00 4.38 H new ATOM 0 HH22 ARG A 14 6.081 14.441 10.148 1.00 4.38 H new ATOM 246 N SER A 15 1.179 12.713 2.390 1.00 0.50 N ATOM 247 CA SER A 15 1.100 12.077 1.078 1.00 0.55 C ATOM 248 C SER A 15 2.108 10.934 0.962 1.00 0.51 C ATOM 249 O SER A 15 1.771 9.848 0.489 1.00 0.54 O ATOM 250 CB SER A 15 1.313 13.110 -0.027 1.00 0.66 C ATOM 251 OG SER A 15 2.483 12.848 -0.787 1.00 0.69 O ATOM 0 H SER A 15 1.827 13.499 2.437 1.00 0.50 H new ATOM 0 HA SER A 15 0.103 11.652 0.962 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.446 13.117 -0.688 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.384 14.104 0.415 1.00 0.66 H new ATOM 0 HG SER A 15 2.580 13.531 -1.483 1.00 0.69 H new ATOM 257 N ASP A 16 3.344 11.187 1.400 1.00 0.49 N ATOM 258 CA ASP A 16 4.403 10.179 1.349 1.00 0.53 C ATOM 259 C ASP A 16 4.104 9.022 2.301 1.00 0.48 C ATOM 260 O ASP A 16 4.258 7.856 1.934 1.00 0.52 O ATOM 261 CB ASP A 16 5.755 10.803 1.698 1.00 0.59 C ATOM 262 CG ASP A 16 6.846 10.399 0.724 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.435 9.313 0.908 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.110 11.169 -0.224 1.00 1.14 O ATOM 0 H ASP A 16 3.635 12.082 1.794 1.00 0.49 H new ATOM 0 HA ASP A 16 4.444 9.789 0.332 1.00 0.53 H new ATOM 0 HB2 ASP A 16 5.660 11.889 1.704 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.042 10.503 2.706 1.00 0.59 H new ATOM 269 N HIS A 17 3.673 9.352 3.521 1.00 0.44 N ATOM 270 CA HIS A 17 3.348 8.339 4.524 1.00 0.44 C ATOM 271 C HIS A 17 2.258 7.400 4.012 1.00 0.38 C ATOM 272 O HIS A 17 2.386 6.179 4.114 1.00 0.42 O ATOM 273 CB HIS A 17 2.892 8.995 5.828 1.00 0.48 C ATOM 274 CG HIS A 17 3.992 9.213 6.816 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.761 9.397 8.161 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.336 9.283 6.654 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.910 9.574 8.783 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.882 9.509 7.892 1.00 0.76 N ATOM 0 H HIS A 17 3.542 10.313 3.837 1.00 0.44 H new ATOM 0 HA HIS A 17 4.251 7.759 4.717 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.429 9.955 5.597 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.124 8.372 6.287 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.876 9.180 5.724 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.035 9.743 9.842 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.877 9.610 8.092 1.00 0.76 H new ATOM 287 N LEU A 18 1.192 7.977 3.452 1.00 0.35 N ATOM 288 CA LEU A 18 0.090 7.190 2.912 1.00 0.35 C ATOM 289 C LEU A 18 0.596 6.220 1.856 1.00 0.37 C ATOM 290 O LEU A 18 0.249 5.039 1.868 1.00 0.39 O ATOM 291 CB LEU A 18 -0.966 8.105 2.299 1.00 0.44 C ATOM 292 CG LEU A 18 -2.250 7.408 1.848 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.419 8.374 1.882 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.092 6.829 0.457 1.00 0.85 C ATOM 0 H LEU A 18 1.072 8.986 3.363 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.357 6.625 3.730 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -1.225 8.873 3.028 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.528 8.615 1.441 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.450 6.590 2.540 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.324 7.861 1.558 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.556 8.744 2.898 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -3.218 9.212 1.214 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -3.019 6.339 0.160 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.863 7.629 -0.246 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.280 6.102 0.456 1.00 0.85 H new ATOM 306 N THR A 19 1.423 6.728 0.944 1.00 0.42 N ATOM 307 CA THR A 19 1.983 5.904 -0.114 1.00 0.50 C ATOM 308 C THR A 19 2.817 4.767 0.480 1.00 0.55 C ATOM 309 O THR A 19 2.848 3.663 -0.068 1.00 0.62 O ATOM 310 CB THR A 19 2.836 6.751 -1.067 1.00 0.59 C ATOM 311 OG1 THR A 19 2.115 7.887 -1.515 1.00 0.59 O ATOM 312 CG2 THR A 19 3.302 5.994 -2.293 1.00 0.73 C ATOM 0 H THR A 19 1.717 7.704 0.920 1.00 0.42 H new ATOM 0 HA THR A 19 1.160 5.472 -0.683 1.00 0.50 H new ATOM 0 HB THR A 19 3.710 7.041 -0.484 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.081 8.556 -0.800 1.00 0.59 H new ATOM 0 HG21 THR A 19 3.900 6.653 -2.922 1.00 0.73 H new ATOM 0 HG22 THR A 19 3.906 5.140 -1.986 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.436 5.643 -2.855 1.00 0.73 H new ATOM 320 N LEU A 20 3.468 5.037 1.618 1.00 0.54 N ATOM 321 CA LEU A 20 4.275 4.026 2.299 1.00 0.63 C ATOM 322 C LEU A 20 3.384 2.873 2.757 1.00 0.62 C ATOM 323 O LEU A 20 3.795 1.713 2.740 1.00 0.71 O ATOM 324 CB LEU A 20 5.006 4.642 3.498 1.00 0.64 C ATOM 325 CG LEU A 20 6.190 3.826 4.026 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.377 4.733 4.318 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.791 3.049 5.271 1.00 0.87 C ATOM 0 H LEU A 20 3.450 5.945 2.083 1.00 0.54 H new ATOM 0 HA LEU A 20 5.020 3.643 1.602 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.364 5.632 3.216 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.290 4.781 4.308 1.00 0.64 H new ATOM 0 HG LEU A 20 6.485 3.112 3.257 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.208 4.135 4.692 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.679 5.243 3.403 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.095 5.472 5.068 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.645 2.476 5.631 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.468 3.744 6.046 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.974 2.370 5.029 1.00 0.87 H new ATOM 339 N HIS A 21 2.152 3.208 3.149 1.00 0.53 N ATOM 340 CA HIS A 21 1.175 2.227 3.593 1.00 0.53 C ATOM 341 C HIS A 21 0.864 1.230 2.490 1.00 0.54 C ATOM 342 O HIS A 21 0.873 0.025 2.708 1.00 0.60 O ATOM 343 CB HIS A 21 -0.126 2.950 4.022 1.00 0.47 C ATOM 344 CG HIS A 21 -1.330 2.696 3.141 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.150 3.686 2.653 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.850 1.530 2.669 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.118 3.101 1.932 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.979 1.798 1.911 1.00 0.47 N ATOM 0 H HIS A 21 1.810 4.169 3.165 1.00 0.53 H new ATOM 0 HA HIS A 21 1.593 1.683 4.440 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.371 2.647 5.040 1.00 0.47 H new ATOM 0 HB3 HIS A 21 0.066 4.023 4.046 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.041 4.688 2.811 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.445 0.547 2.856 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.912 3.636 1.432 1.00 0.88 H new ATOM 356 N ILE A 22 0.541 1.769 1.323 1.00 0.51 N ATOM 357 CA ILE A 22 0.147 0.972 0.163 1.00 0.54 C ATOM 358 C ILE A 22 1.143 -0.146 -0.177 1.00 0.63 C ATOM 359 O ILE A 22 0.797 -1.080 -0.903 1.00 0.70 O ATOM 360 CB ILE A 22 -0.123 1.872 -1.066 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.988 3.075 -0.664 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.838 1.089 -2.156 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.714 4.317 -1.470 1.00 0.51 C ATOM 0 H ILE A 22 0.544 2.774 1.150 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.782 0.474 0.440 1.00 0.54 H new ATOM 0 HB ILE A 22 0.837 2.222 -1.445 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.039 2.807 -0.772 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.822 3.294 0.391 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.019 1.739 -3.012 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.219 0.247 -2.465 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.789 0.719 -1.774 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.363 5.123 -1.128 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.328 4.611 -1.342 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.908 4.117 -2.524 1.00 0.51 H new ATOM 375 N LEU A 23 2.360 -0.081 0.373 1.00 0.65 N ATOM 376 CA LEU A 23 3.357 -1.125 0.137 1.00 0.75 C ATOM 377 C LEU A 23 2.824 -2.494 0.586 1.00 0.79 C ATOM 378 O LEU A 23 3.192 -3.521 0.015 1.00 0.86 O ATOM 379 CB LEU A 23 4.662 -0.806 0.875 1.00 0.84 C ATOM 380 CG LEU A 23 5.825 -0.369 -0.020 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.892 0.337 0.803 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.416 -1.567 -0.748 1.00 1.27 C ATOM 0 H LEU A 23 2.675 0.677 0.979 1.00 0.65 H new ATOM 0 HA LEU A 23 3.560 -1.160 -0.933 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.467 -0.017 1.601 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.968 -1.688 1.437 1.00 0.84 H new ATOM 0 HG LEU A 23 5.445 0.331 -0.764 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.712 0.641 0.152 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.461 1.218 1.279 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.269 -0.341 1.568 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.241 -1.238 -1.380 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.782 -2.291 -0.020 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.648 -2.032 -1.367 1.00 1.27 H new ATOM 394 N LEU A 24 1.953 -2.499 1.610 1.00 0.77 N ATOM 395 CA LEU A 24 1.372 -3.750 2.125 1.00 0.85 C ATOM 396 C LEU A 24 0.638 -4.526 1.029 1.00 0.79 C ATOM 397 O LEU A 24 0.717 -5.755 0.976 1.00 0.83 O ATOM 398 CB LEU A 24 0.409 -3.482 3.292 1.00 0.91 C ATOM 399 CG LEU A 24 -0.572 -2.318 3.102 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.949 -2.813 2.683 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.667 -1.505 4.383 1.00 1.80 C ATOM 0 H LEU A 24 1.638 -1.658 2.094 1.00 0.77 H new ATOM 0 HA LEU A 24 2.205 -4.355 2.484 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.166 -4.389 3.478 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.000 -3.290 4.188 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.193 -1.682 2.302 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.619 -1.962 2.557 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.870 -3.355 1.740 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.346 -3.477 3.451 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.365 -0.681 4.240 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.020 -2.143 5.193 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.316 -1.108 4.636 1.00 1.80 H new ATOM 413 N HIS A 25 -0.081 -3.805 0.165 1.00 0.72 N ATOM 414 CA HIS A 25 -0.836 -4.427 -0.927 1.00 0.70 C ATOM 415 C HIS A 25 0.061 -5.285 -1.820 1.00 0.73 C ATOM 416 O HIS A 25 -0.393 -6.284 -2.381 1.00 0.75 O ATOM 417 CB HIS A 25 -1.533 -3.357 -1.771 1.00 0.69 C ATOM 418 CG HIS A 25 -2.591 -2.607 -1.025 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.816 -3.138 -0.685 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.586 -1.339 -0.542 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.501 -2.197 -0.022 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.797 -1.088 0.091 1.00 0.72 N ATOM 0 H HIS A 25 -0.157 -2.788 0.200 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.584 -5.078 -0.475 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.787 -2.651 -2.137 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.981 -3.829 -2.645 1.00 0.69 H new ATOM 0 HD1 HIS A 25 -4.143 -4.080 -0.900 1.00 0.82 H new ATOM 0 HD2 HIS A 25 -1.771 -0.637 -0.635 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.499 -2.329 0.369 1.00 0.84 H new ATOM 430 N GLU A 26 1.332 -4.892 -1.949 1.00 0.80 N ATOM 431 CA GLU A 26 2.287 -5.628 -2.774 1.00 0.89 C ATOM 432 C GLU A 26 2.388 -7.089 -2.326 1.00 0.78 C ATOM 433 O GLU A 26 1.991 -7.996 -3.060 1.00 0.90 O ATOM 434 CB GLU A 26 3.664 -4.960 -2.718 1.00 1.15 C ATOM 435 CG GLU A 26 4.511 -5.200 -3.957 1.00 1.74 C ATOM 436 CD GLU A 26 5.983 -4.919 -3.720 1.00 2.61 C ATOM 437 OE1 GLU A 26 6.373 -3.732 -3.748 1.00 2.91 O ATOM 438 OE2 GLU A 26 6.745 -5.885 -3.505 1.00 3.48 O ATOM 0 H GLU A 26 1.721 -4.068 -1.491 1.00 0.80 H new ATOM 0 HA GLU A 26 1.928 -5.612 -3.803 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.532 -3.887 -2.581 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.202 -5.329 -1.844 1.00 1.15 H new ATOM 0 HG2 GLU A 26 4.390 -6.234 -4.281 1.00 1.74 H new ATOM 0 HG3 GLU A 26 4.150 -4.567 -4.768 1.00 1.74 H new ATOM 445 N ASN A 27 2.918 -7.307 -1.118 1.00 0.80 N ATOM 446 CA ASN A 27 3.068 -8.657 -0.569 1.00 0.85 C ATOM 447 C ASN A 27 3.652 -8.615 0.844 1.00 0.76 C ATOM 448 O ASN A 27 4.574 -7.846 1.121 1.00 1.61 O ATOM 449 CB ASN A 27 3.956 -9.525 -1.475 1.00 1.35 C ATOM 450 CG ASN A 27 5.178 -8.785 -1.995 1.00 1.93 C ATOM 451 OD1 ASN A 27 6.103 -8.484 -1.240 1.00 2.60 O ATOM 452 ND2 ASN A 27 5.189 -8.492 -3.291 1.00 2.43 N ATOM 0 H ASN A 27 3.250 -6.565 -0.502 1.00 0.80 H new ATOM 0 HA ASN A 27 2.074 -9.102 -0.522 1.00 0.85 H new ATOM 0 HB2 ASN A 27 4.280 -10.406 -0.920 1.00 1.35 H new ATOM 0 HB3 ASN A 27 3.366 -9.880 -2.320 1.00 1.35 H new ATOM 0 HD21 ASN A 27 5.985 -7.999 -3.696 1.00 2.43 H new ATOM 0 HD22 ASN A 27 4.401 -8.760 -3.881 1.00 2.43 H new ATOM 459 N LYS A 28 3.109 -9.452 1.731 1.00 0.98 N ATOM 460 CA LYS A 28 3.575 -9.518 3.115 1.00 1.34 C ATOM 461 C LYS A 28 3.311 -10.898 3.715 1.00 2.12 C ATOM 462 O LYS A 28 2.179 -11.385 3.699 1.00 2.87 O ATOM 463 CB LYS A 28 2.889 -8.442 3.965 1.00 1.96 C ATOM 464 CG LYS A 28 3.781 -7.253 4.286 1.00 2.53 C ATOM 465 CD LYS A 28 4.917 -7.640 5.221 1.00 3.45 C ATOM 466 CE LYS A 28 5.693 -6.419 5.693 1.00 4.19 C ATOM 467 NZ LYS A 28 6.820 -6.790 6.595 1.00 4.53 N ATOM 0 H LYS A 28 2.346 -10.093 1.514 1.00 0.98 H new ATOM 0 HA LYS A 28 4.650 -9.339 3.115 1.00 1.34 H new ATOM 0 HB2 LYS A 28 2.002 -8.088 3.440 1.00 1.96 H new ATOM 0 HB3 LYS A 28 2.549 -8.891 4.898 1.00 1.96 H new ATOM 0 HG2 LYS A 28 4.192 -6.846 3.362 1.00 2.53 H new ATOM 0 HG3 LYS A 28 3.185 -6.464 4.744 1.00 2.53 H new ATOM 0 HD2 LYS A 28 4.515 -8.172 6.083 1.00 3.45 H new ATOM 0 HD3 LYS A 28 5.592 -8.326 4.710 1.00 3.45 H new ATOM 0 HE2 LYS A 28 6.082 -5.880 4.829 1.00 4.19 H new ATOM 0 HE3 LYS A 28 5.019 -5.740 6.215 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 7.323 -5.930 6.894 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 6.447 -7.282 7.432 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 7.477 -7.417 6.089 1.00 4.53 H new ATOM 481 N LYS A 29 4.365 -11.522 4.243 1.00 2.71 N ATOM 482 CA LYS A 29 4.252 -12.846 4.850 1.00 3.85 C ATOM 483 C LYS A 29 4.434 -12.772 6.365 1.00 4.78 C ATOM 484 O LYS A 29 3.541 -13.255 7.091 1.00 5.38 O ATOM 485 CB LYS A 29 5.283 -13.802 4.242 1.00 4.19 C ATOM 486 CG LYS A 29 4.904 -14.305 2.857 1.00 4.80 C ATOM 487 CD LYS A 29 5.415 -15.717 2.616 1.00 5.50 C ATOM 488 CE LYS A 29 5.342 -16.093 1.143 1.00 6.30 C ATOM 489 NZ LYS A 29 6.582 -15.718 0.409 1.00 7.15 N ATOM 0 H LYS A 29 5.307 -11.130 4.262 1.00 2.71 H new ATOM 0 HA LYS A 29 3.252 -13.226 4.644 1.00 3.85 H new ATOM 0 HB2 LYS A 29 6.246 -13.295 4.184 1.00 4.19 H new ATOM 0 HB3 LYS A 29 5.411 -14.656 4.907 1.00 4.19 H new ATOM 0 HG2 LYS A 29 3.820 -14.286 2.746 1.00 4.80 H new ATOM 0 HG3 LYS A 29 5.314 -13.635 2.101 1.00 4.80 H new ATOM 0 HD2 LYS A 29 6.446 -15.796 2.962 1.00 5.50 H new ATOM 0 HD3 LYS A 29 4.827 -16.423 3.202 1.00 5.50 H new ATOM 0 HE2 LYS A 29 5.177 -17.166 1.051 1.00 6.30 H new ATOM 0 HE3 LYS A 29 4.486 -15.598 0.685 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 6.490 -15.992 -0.590 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 6.727 -14.690 0.475 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 7.396 -16.210 0.829 1.00 7.15 H new TER 503 LYS A 29