USER MOD reduce.3.24.130724 H: found=0, std=0, add=523, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 525 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 : p 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 11 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.3!) USER MOD Single : p 16 GLN : amide:sc= 0.0694 X(o=0.069,f=0) USER MOD Single : p 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 51 GLN : amide:sc= -0.231 X(o=-0.23,f=-0.044) USER MOD Single : p 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 71 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : p 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N ALA p 3 -5.663 20.949 5.429 1.00 0.00 N ATOM 38 CA ALA p 3 -6.378 20.023 6.310 1.00 0.00 C ATOM 39 C ALA p 3 -6.792 18.757 5.580 1.00 0.00 C ATOM 40 O ALA p 3 -6.716 17.660 6.123 1.00 0.00 O ATOM 41 CB ALA p 3 -7.588 20.710 6.932 1.00 0.00 C ATOM 0 HA ALA p 3 -5.695 19.728 7.106 1.00 0.00 H new ATOM 0 HB1 ALA p 3 -8.109 20.009 7.584 1.00 0.00 H new ATOM 0 HB2 ALA p 3 -7.258 21.571 7.514 1.00 0.00 H new ATOM 0 HB3 ALA p 3 -8.263 21.042 6.143 1.00 0.00 H new ATOM 47 N LEU p 4 -7.278 18.967 4.365 1.00 0.00 N ATOM 48 CA LEU p 4 -7.753 17.939 3.474 1.00 0.00 C ATOM 49 C LEU p 4 -6.644 17.537 2.519 1.00 0.00 C ATOM 50 O LEU p 4 -6.206 16.394 2.487 1.00 0.00 O ATOM 51 CB LEU p 4 -8.959 18.502 2.718 1.00 0.00 C ATOM 52 CG LEU p 4 -9.882 17.501 2.039 1.00 0.00 C ATOM 53 CD1 LEU p 4 -11.242 18.133 1.900 1.00 0.00 C ATOM 54 CD2 LEU p 4 -9.339 17.107 0.674 1.00 0.00 C ATOM 0 H LEU p 4 -7.352 19.902 3.964 1.00 0.00 H new ATOM 0 HA LEU p 4 -8.051 17.047 4.025 1.00 0.00 H new ATOM 0 HB2 LEU p 4 -9.553 19.089 3.419 1.00 0.00 H new ATOM 0 HB3 LEU p 4 -8.590 19.191 1.958 1.00 0.00 H new ATOM 0 HG LEU p 4 -9.949 16.595 2.641 1.00 0.00 H new ATOM 0 HD11 LEU p 4 -11.921 17.432 1.415 1.00 0.00 H new ATOM 0 HD12 LEU p 4 -11.628 18.388 2.887 1.00 0.00 H new ATOM 0 HD13 LEU p 4 -11.163 19.038 1.297 1.00 0.00 H new ATOM 0 HD21 LEU p 4 -10.015 16.391 0.207 1.00 0.00 H new ATOM 0 HD22 LEU p 4 -9.258 17.993 0.045 1.00 0.00 H new ATOM 0 HD23 LEU p 4 -8.354 16.654 0.791 1.00 0.00 H new ATOM 66 N GLU p 5 -6.219 18.540 1.747 1.00 0.00 N ATOM 67 CA GLU p 5 -5.159 18.422 0.726 1.00 0.00 C ATOM 68 C GLU p 5 -3.847 17.932 1.308 1.00 0.00 C ATOM 69 O GLU p 5 -3.076 17.270 0.621 1.00 0.00 O ATOM 70 CB GLU p 5 -4.914 19.767 0.033 1.00 0.00 C ATOM 71 CG GLU p 5 -6.160 20.624 -0.119 1.00 0.00 C ATOM 72 CD GLU p 5 -6.409 21.058 -1.549 1.00 0.00 C ATOM 73 OE1 GLU p 5 -7.106 20.323 -2.281 1.00 0.00 O ATOM 74 OE2 GLU p 5 -5.906 22.133 -1.939 1.00 0.00 O ATOM 0 H GLU p 5 -6.607 19.481 1.811 1.00 0.00 H new ATOM 0 HA GLU p 5 -5.515 17.687 0.004 1.00 0.00 H new ATOM 0 HB2 GLU p 5 -4.169 20.325 0.600 1.00 0.00 H new ATOM 0 HB3 GLU p 5 -4.490 19.583 -0.954 1.00 0.00 H new ATOM 0 HG2 GLU p 5 -7.024 20.066 0.241 1.00 0.00 H new ATOM 0 HG3 GLU p 5 -6.066 21.508 0.512 1.00 0.00 H new ATOM 81 N LYS p 6 -3.607 18.289 2.565 1.00 0.00 N ATOM 82 CA LYS p 6 -2.396 17.869 3.282 1.00 0.00 C ATOM 83 C LYS p 6 -2.655 16.580 4.052 1.00 0.00 C ATOM 84 O LYS p 6 -1.726 15.965 4.561 1.00 0.00 O ATOM 85 CB LYS p 6 -1.872 18.953 4.218 1.00 0.00 C ATOM 86 CG LYS p 6 -1.057 20.044 3.528 1.00 0.00 C ATOM 87 CD LYS p 6 0.390 19.621 3.295 1.00 0.00 C ATOM 88 CE LYS p 6 1.189 20.721 2.615 1.00 0.00 C ATOM 89 NZ LYS p 6 2.600 20.314 2.374 1.00 0.00 N ATOM 0 H LYS p 6 -4.236 18.872 3.116 1.00 0.00 H new ATOM 0 HA LYS p 6 -1.624 17.690 2.534 1.00 0.00 H new ATOM 0 HB2 LYS p 6 -2.717 19.416 4.727 1.00 0.00 H new ATOM 0 HB3 LYS p 6 -1.254 18.486 4.985 1.00 0.00 H new ATOM 0 HG2 LYS p 6 -1.520 20.292 2.573 1.00 0.00 H new ATOM 0 HG3 LYS p 6 -1.076 20.949 4.136 1.00 0.00 H new ATOM 0 HD2 LYS p 6 0.854 19.369 4.248 1.00 0.00 H new ATOM 0 HD3 LYS p 6 0.413 18.721 2.681 1.00 0.00 H new ATOM 0 HE2 LYS p 6 0.718 20.978 1.666 1.00 0.00 H new ATOM 0 HE3 LYS p 6 1.171 21.618 3.233 1.00 0.00 H new ATOM 0 HZ1 LYS p 6 3.111 21.091 1.909 1.00 0.00 H new ATOM 0 HZ2 LYS p 6 3.057 20.093 3.282 1.00 0.00 H new ATOM 0 HZ3 LYS p 6 2.619 19.473 1.763 1.00 0.00 H new ATOM 103 N GLU p 7 -3.942 16.218 4.146 1.00 0.00 N ATOM 104 CA GLU p 7 -4.402 14.972 4.758 1.00 0.00 C ATOM 105 C GLU p 7 -4.432 13.941 3.630 1.00 0.00 C ATOM 106 O GLU p 7 -4.387 12.725 3.830 1.00 0.00 O ATOM 107 CB GLU p 7 -5.792 15.196 5.364 1.00 0.00 C ATOM 108 CG GLU p 7 -6.713 13.989 5.347 1.00 0.00 C ATOM 109 CD GLU p 7 -7.161 13.567 6.733 1.00 0.00 C ATOM 110 OE1 GLU p 7 -8.205 14.070 7.199 1.00 0.00 O ATOM 111 OE2 GLU p 7 -6.468 12.733 7.352 1.00 0.00 O ATOM 0 H GLU p 7 -4.703 16.796 3.791 1.00 0.00 H new ATOM 0 HA GLU p 7 -3.754 14.629 5.564 1.00 0.00 H new ATOM 0 HB2 GLU p 7 -5.671 15.525 6.396 1.00 0.00 H new ATOM 0 HB3 GLU p 7 -6.278 16.010 4.825 1.00 0.00 H new ATOM 0 HG2 GLU p 7 -7.590 14.216 4.741 1.00 0.00 H new ATOM 0 HG3 GLU p 7 -6.201 13.155 4.867 1.00 0.00 H new ATOM 118 N LEU p 8 -4.505 14.532 2.443 1.00 0.00 N ATOM 119 CA LEU p 8 -4.511 13.888 1.159 1.00 0.00 C ATOM 120 C LEU p 8 -3.067 13.744 0.752 1.00 0.00 C ATOM 121 O LEU p 8 -2.674 12.737 0.202 1.00 0.00 O ATOM 122 CB LEU p 8 -5.252 14.796 0.171 1.00 0.00 C ATOM 123 CG LEU p 8 -5.788 14.184 -1.123 1.00 0.00 C ATOM 124 CD1 LEU p 8 -6.521 15.270 -1.868 1.00 0.00 C ATOM 125 CD2 LEU p 8 -4.673 13.620 -1.996 1.00 0.00 C ATOM 0 H LEU p 8 -4.565 15.547 2.360 1.00 0.00 H new ATOM 0 HA LEU p 8 -5.004 12.916 1.180 1.00 0.00 H new ATOM 0 HB2 LEU p 8 -6.094 15.243 0.700 1.00 0.00 H new ATOM 0 HB3 LEU p 8 -4.579 15.609 -0.101 1.00 0.00 H new ATOM 0 HG LEU p 8 -6.448 13.352 -0.879 1.00 0.00 H new ATOM 0 HD11 LEU p 8 -6.918 14.868 -2.800 1.00 0.00 H new ATOM 0 HD12 LEU p 8 -7.341 15.642 -1.254 1.00 0.00 H new ATOM 0 HD13 LEU p 8 -5.834 16.087 -2.089 1.00 0.00 H new ATOM 0 HD21 LEU p 8 -5.101 13.196 -2.904 1.00 0.00 H new ATOM 0 HD22 LEU p 8 -3.979 14.418 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU p 8 -4.140 12.842 -1.449 1.00 0.00 H new ATOM 137 N ALA p 9 -2.313 14.818 1.040 1.00 0.00 N ATOM 138 CA ALA p 9 -0.862 14.891 0.814 1.00 0.00 C ATOM 139 C ALA p 9 -0.179 14.102 1.912 1.00 0.00 C ATOM 140 O ALA p 9 0.998 13.758 1.817 1.00 0.00 O ATOM 141 CB ALA p 9 -0.347 16.323 0.785 1.00 0.00 C ATOM 0 H ALA p 9 -2.701 15.671 1.442 1.00 0.00 H new ATOM 0 HA ALA p 9 -0.637 14.469 -0.165 1.00 0.00 H new ATOM 0 HB1 ALA p 9 0.730 16.319 0.615 1.00 0.00 H new ATOM 0 HB2 ALA p 9 -0.839 16.870 -0.019 1.00 0.00 H new ATOM 0 HB3 ALA p 9 -0.562 16.806 1.738 1.00 0.00 H new ATOM 147 N GLN p 10 -0.971 13.851 2.970 1.00 0.00 N ATOM 148 CA GLN p 10 -0.583 13.031 4.091 1.00 0.00 C ATOM 149 C GLN p 10 -0.937 11.617 3.678 1.00 0.00 C ATOM 150 O GLN p 10 -0.303 10.662 4.082 1.00 0.00 O ATOM 151 CB GLN p 10 -1.342 13.467 5.348 1.00 0.00 C ATOM 152 CG GLN p 10 -1.629 12.367 6.355 1.00 0.00 C ATOM 153 CD GLN p 10 -0.852 12.530 7.646 1.00 0.00 C ATOM 154 OE1 GLN p 10 -1.318 13.174 8.587 1.00 0.00 O ATOM 155 NE2 GLN p 10 0.340 11.947 7.698 1.00 0.00 N ATOM 0 H GLN p 10 -1.915 14.229 3.054 1.00 0.00 H new ATOM 0 HA GLN p 10 0.476 13.116 4.334 1.00 0.00 H new ATOM 0 HB2 GLN p 10 -0.768 14.249 5.845 1.00 0.00 H new ATOM 0 HB3 GLN p 10 -2.289 13.912 5.043 1.00 0.00 H new ATOM 0 HG2 GLN p 10 -2.696 12.355 6.578 1.00 0.00 H new ATOM 0 HG3 GLN p 10 -1.386 11.402 5.910 1.00 0.00 H new ATOM 0 HE21 GLN p 10 0.687 11.423 6.895 1.00 0.00 H new ATOM 0 HE22 GLN p 10 0.909 12.023 8.541 1.00 0.00 H new ATOM 164 N ASN p 11 -1.972 11.567 2.826 1.00 0.00 N ATOM 165 CA ASN p 11 -2.496 10.347 2.216 1.00 0.00 C ATOM 166 C ASN p 11 -1.638 10.034 1.001 1.00 0.00 C ATOM 167 O ASN p 11 -1.633 8.914 0.502 1.00 0.00 O ATOM 168 CB ASN p 11 -3.967 10.518 1.809 1.00 0.00 C ATOM 169 CG ASN p 11 -4.735 9.204 1.730 1.00 0.00 C ATOM 170 OD1 ASN p 11 -4.452 8.251 2.462 1.00 0.00 O ATOM 171 ND2 ASN p 11 -5.719 9.151 0.839 1.00 0.00 N ATOM 0 H ASN p 11 -2.479 12.403 2.537 1.00 0.00 H new ATOM 0 HA ASN p 11 -2.458 9.527 2.933 1.00 0.00 H new ATOM 0 HB2 ASN p 11 -4.460 11.175 2.526 1.00 0.00 H new ATOM 0 HB3 ASN p 11 -4.012 11.014 0.840 1.00 0.00 H new ATOM 0 HD21 ASN p 11 -6.273 8.300 0.741 1.00 0.00 H new ATOM 0 HD22 ASN p 11 -5.921 9.961 0.253 1.00 0.00 H new ATOM 178 N GLU p 12 -0.940 11.089 0.537 1.00 0.00 N ATOM 179 CA GLU p 12 0.028 11.012 -0.565 1.00 0.00 C ATOM 180 C GLU p 12 1.345 10.718 0.082 1.00 0.00 C ATOM 181 O GLU p 12 2.297 10.259 -0.539 1.00 0.00 O ATOM 182 CB GLU p 12 0.139 12.313 -1.349 1.00 0.00 C ATOM 183 CG GLU p 12 -1.181 12.748 -1.913 1.00 0.00 C ATOM 184 CD GLU p 12 -1.101 13.195 -3.359 1.00 0.00 C ATOM 185 OE1 GLU p 12 -1.268 12.341 -4.255 1.00 0.00 O ATOM 186 OE2 GLU p 12 -0.871 14.400 -3.597 1.00 0.00 O ATOM 0 H GLU p 12 -1.037 12.028 0.924 1.00 0.00 H new ATOM 0 HA GLU p 12 -0.287 10.252 -1.280 1.00 0.00 H new ATOM 0 HB2 GLU p 12 0.530 13.095 -0.698 1.00 0.00 H new ATOM 0 HB3 GLU p 12 0.855 12.186 -2.161 1.00 0.00 H new ATOM 0 HG2 GLU p 12 -1.890 11.924 -1.834 1.00 0.00 H new ATOM 0 HG3 GLU p 12 -1.574 13.566 -1.309 1.00 0.00 H new ATOM 193 N TRP p 13 1.335 11.062 1.370 1.00 0.00 N ATOM 194 CA TRP p 13 2.450 10.826 2.289 1.00 0.00 C ATOM 195 C TRP p 13 2.295 9.428 2.876 1.00 0.00 C ATOM 196 O TRP p 13 3.261 8.825 3.336 1.00 0.00 O ATOM 197 CB TRP p 13 2.517 11.866 3.409 1.00 0.00 C ATOM 198 CG TRP p 13 3.896 12.047 3.982 1.00 0.00 C ATOM 199 CD1 TRP p 13 4.411 11.419 5.079 1.00 0.00 C ATOM 200 CD2 TRP p 13 4.934 12.911 3.489 1.00 0.00 C ATOM 201 NE1 TRP p 13 5.701 11.836 5.300 1.00 0.00 N ATOM 202 CE2 TRP p 13 6.045 12.751 4.340 1.00 0.00 C ATOM 203 CE3 TRP p 13 5.034 13.805 2.415 1.00 0.00 C ATOM 204 CZ2 TRP p 13 7.236 13.447 4.150 1.00 0.00 C ATOM 205 CZ3 TRP p 13 6.217 14.494 2.229 1.00 0.00 C ATOM 206 CH2 TRP p 13 7.304 14.311 3.092 1.00 0.00 C ATOM 0 H TRP p 13 0.538 11.520 1.812 1.00 0.00 H new ATOM 0 HA TRP p 13 3.383 10.913 1.732 1.00 0.00 H new ATOM 0 HB2 TRP p 13 2.163 12.823 3.026 1.00 0.00 H new ATOM 0 HB3 TRP p 13 1.837 11.571 4.208 1.00 0.00 H new ATOM 0 HD1 TRP p 13 3.881 10.699 5.685 1.00 0.00 H new ATOM 0 HE1 TRP p 13 6.305 11.516 6.057 1.00 0.00 H new ATOM 0 HE3 TRP p 13 4.201 13.953 1.744 1.00 0.00 H new ATOM 0 HZ2 TRP p 13 8.076 13.309 4.815 1.00 0.00 H new ATOM 0 HZ3 TRP p 13 6.305 15.185 1.404 1.00 0.00 H new ATOM 0 HH2 TRP p 13 8.215 14.864 2.919 1.00 0.00 H new ATOM 217 N GLU p 14 1.034 8.958 2.872 1.00 0.00 N ATOM 218 CA GLU p 14 0.671 7.593 3.309 1.00 0.00 C ATOM 219 C GLU p 14 0.699 6.738 2.082 1.00 0.00 C ATOM 220 O GLU p 14 0.704 5.517 2.145 1.00 0.00 O ATOM 221 CB GLU p 14 -0.716 7.499 3.935 1.00 0.00 C ATOM 222 CG GLU p 14 -0.915 8.490 5.040 1.00 0.00 C ATOM 223 CD GLU p 14 -1.563 7.896 6.275 1.00 0.00 C ATOM 224 OE1 GLU p 14 -2.810 7.910 6.355 1.00 0.00 O ATOM 225 OE2 GLU p 14 -0.825 7.416 7.161 1.00 0.00 O ATOM 0 H GLU p 14 0.235 9.513 2.566 1.00 0.00 H new ATOM 0 HA GLU p 14 1.375 7.277 4.078 1.00 0.00 H new ATOM 0 HB2 GLU p 14 -1.470 7.662 3.165 1.00 0.00 H new ATOM 0 HB3 GLU p 14 -0.869 6.492 4.323 1.00 0.00 H new ATOM 0 HG2 GLU p 14 0.050 8.915 5.315 1.00 0.00 H new ATOM 0 HG3 GLU p 14 -1.532 9.311 4.675 1.00 0.00 H new ATOM 232 N LEU p 15 0.636 7.463 0.968 1.00 0.00 N ATOM 233 CA LEU p 15 0.738 6.913 -0.380 1.00 0.00 C ATOM 234 C LEU p 15 2.223 6.840 -0.717 1.00 0.00 C ATOM 235 O LEU p 15 2.657 6.081 -1.580 1.00 0.00 O ATOM 236 CB LEU p 15 0.001 7.795 -1.405 1.00 0.00 C ATOM 237 CG LEU p 15 -0.113 7.270 -2.852 1.00 0.00 C ATOM 238 CD1 LEU p 15 1.010 7.848 -3.693 1.00 0.00 C ATOM 239 CD2 LEU p 15 -0.077 5.752 -2.893 1.00 0.00 C ATOM 0 H LEU p 15 0.509 8.475 0.979 1.00 0.00 H new ATOM 0 HA LEU p 15 0.273 5.928 -0.420 1.00 0.00 H new ATOM 0 HB2 LEU p 15 -1.008 7.972 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU p 15 0.503 8.762 -1.438 1.00 0.00 H new ATOM 0 HG LEU p 15 -1.072 7.589 -3.260 1.00 0.00 H new ATOM 0 HD11 LEU p 15 0.928 7.476 -4.714 1.00 0.00 H new ATOM 0 HD12 LEU p 15 0.940 8.936 -3.696 1.00 0.00 H new ATOM 0 HD13 LEU p 15 1.970 7.548 -3.274 1.00 0.00 H new ATOM 0 HD21 LEU p 15 -0.159 5.414 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU p 15 0.863 5.399 -2.469 1.00 0.00 H new ATOM 0 HD23 LEU p 15 -0.909 5.353 -2.313 1.00 0.00 H new ATOM 251 N GLN p 16 2.954 7.693 0.000 1.00 0.00 N ATOM 252 CA GLN p 16 4.379 7.822 -0.035 1.00 0.00 C ATOM 253 C GLN p 16 4.920 6.818 0.952 1.00 0.00 C ATOM 254 O GLN p 16 6.008 6.286 0.804 1.00 0.00 O ATOM 255 CB GLN p 16 4.706 9.217 0.430 1.00 0.00 C ATOM 256 CG GLN p 16 6.157 9.538 0.402 1.00 0.00 C ATOM 257 CD GLN p 16 6.513 10.656 -0.558 1.00 0.00 C ATOM 258 OE1 GLN p 16 6.803 10.416 -1.729 1.00 0.00 O ATOM 259 NE2 GLN p 16 6.496 11.889 -0.064 1.00 0.00 N ATOM 0 H GLN p 16 2.524 8.345 0.656 1.00 0.00 H new ATOM 0 HA GLN p 16 4.800 7.651 -1.026 1.00 0.00 H new ATOM 0 HB2 GLN p 16 4.174 9.932 -0.197 1.00 0.00 H new ATOM 0 HB3 GLN p 16 4.335 9.347 1.447 1.00 0.00 H new ATOM 0 HG2 GLN p 16 6.478 9.816 1.406 1.00 0.00 H new ATOM 0 HG3 GLN p 16 6.713 8.642 0.126 1.00 0.00 H new ATOM 0 HE21 GLN p 16 6.250 12.043 0.914 1.00 0.00 H new ATOM 0 HE22 GLN p 16 6.729 12.681 -0.662 1.00 0.00 H new ATOM 268 N ALA p 17 4.114 6.676 1.999 1.00 0.00 N ATOM 269 CA ALA p 17 4.321 5.711 3.077 1.00 0.00 C ATOM 270 C ALA p 17 3.750 4.382 2.623 1.00 0.00 C ATOM 271 O ALA p 17 4.019 3.350 3.221 1.00 0.00 O ATOM 272 CB ALA p 17 3.686 6.155 4.388 1.00 0.00 C ATOM 0 H ALA p 17 3.276 7.243 2.126 1.00 0.00 H new ATOM 0 HA ALA p 17 5.389 5.625 3.278 1.00 0.00 H new ATOM 0 HB1 ALA p 17 3.870 5.402 5.155 1.00 0.00 H new ATOM 0 HB2 ALA p 17 4.121 7.104 4.700 1.00 0.00 H new ATOM 0 HB3 ALA p 17 2.612 6.277 4.249 1.00 0.00 H new ATOM 278 N LEU p 18 2.914 4.466 1.567 1.00 0.00 N ATOM 279 CA LEU p 18 2.338 3.307 0.895 1.00 0.00 C ATOM 280 C LEU p 18 3.324 2.929 -0.190 1.00 0.00 C ATOM 281 O LEU p 18 3.370 1.795 -0.656 1.00 0.00 O ATOM 282 CB LEU p 18 0.961 3.622 0.274 1.00 0.00 C ATOM 283 CG LEU p 18 0.180 2.452 -0.363 1.00 0.00 C ATOM 284 CD1 LEU p 18 0.438 2.419 -1.859 1.00 0.00 C ATOM 285 CD2 LEU p 18 0.563 1.123 0.268 1.00 0.00 C ATOM 0 H LEU p 18 2.624 5.355 1.161 1.00 0.00 H new ATOM 0 HA LEU p 18 2.172 2.498 1.606 1.00 0.00 H new ATOM 0 HB2 LEU p 18 0.335 4.061 1.051 1.00 0.00 H new ATOM 0 HB3 LEU p 18 1.104 4.386 -0.490 1.00 0.00 H new ATOM 0 HG LEU p 18 -0.883 2.610 -0.182 1.00 0.00 H new ATOM 0 HD11 LEU p 18 -0.115 1.592 -2.305 1.00 0.00 H new ATOM 0 HD12 LEU p 18 0.110 3.358 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU p 18 1.504 2.283 -2.041 1.00 0.00 H new ATOM 0 HD21 LEU p 18 -0.004 0.320 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU p 18 1.629 0.946 0.125 1.00 0.00 H new ATOM 0 HD23 LEU p 18 0.339 1.149 1.334 1.00 0.00 H new ATOM 297 N GLU p 19 4.080 3.957 -0.581 1.00 0.00 N ATOM 298 CA GLU p 19 5.142 3.887 -1.536 1.00 0.00 C ATOM 299 C GLU p 19 6.380 3.399 -0.810 1.00 0.00 C ATOM 300 O GLU p 19 7.202 2.676 -1.353 1.00 0.00 O ATOM 301 CB GLU p 19 5.356 5.292 -2.038 1.00 0.00 C ATOM 302 CG GLU p 19 6.316 5.391 -3.167 1.00 0.00 C ATOM 303 CD GLU p 19 5.671 5.805 -4.475 1.00 0.00 C ATOM 304 OE1 GLU p 19 5.233 4.911 -5.230 1.00 0.00 O ATOM 305 OE2 GLU p 19 5.602 7.023 -4.744 1.00 0.00 O ATOM 0 H GLU p 19 3.946 4.898 -0.211 1.00 0.00 H new ATOM 0 HA GLU p 19 4.922 3.215 -2.366 1.00 0.00 H new ATOM 0 HB2 GLU p 19 4.397 5.704 -2.353 1.00 0.00 H new ATOM 0 HB3 GLU p 19 5.714 5.910 -1.215 1.00 0.00 H new ATOM 0 HG2 GLU p 19 7.093 6.111 -2.911 1.00 0.00 H new ATOM 0 HG3 GLU p 19 6.806 4.427 -3.302 1.00 0.00 H new ATOM 312 N LYS p 20 6.482 3.907 0.414 1.00 0.00 N ATOM 313 CA LYS p 20 7.534 3.562 1.368 1.00 0.00 C ATOM 314 C LYS p 20 7.191 2.241 2.038 1.00 0.00 C ATOM 315 O LYS p 20 8.050 1.595 2.633 1.00 0.00 O ATOM 316 CB LYS p 20 7.686 4.661 2.412 1.00 0.00 C ATOM 317 CG LYS p 20 9.097 5.199 2.552 1.00 0.00 C ATOM 318 CD LYS p 20 9.784 4.656 3.795 1.00 0.00 C ATOM 319 CE LYS p 20 11.198 5.197 3.931 1.00 0.00 C ATOM 320 NZ LYS p 20 11.880 4.673 5.146 1.00 0.00 N ATOM 0 H LYS p 20 5.818 4.589 0.781 1.00 0.00 H new ATOM 0 HA LYS p 20 8.481 3.463 0.838 1.00 0.00 H new ATOM 0 HB2 LYS p 20 7.020 5.484 2.155 1.00 0.00 H new ATOM 0 HB3 LYS p 20 7.359 4.276 3.378 1.00 0.00 H new ATOM 0 HG2 LYS p 20 9.678 4.932 1.669 1.00 0.00 H new ATOM 0 HG3 LYS p 20 9.069 6.288 2.598 1.00 0.00 H new ATOM 0 HD2 LYS p 20 9.204 4.923 4.679 1.00 0.00 H new ATOM 0 HD3 LYS p 20 9.813 3.567 3.750 1.00 0.00 H new ATOM 0 HE2 LYS p 20 11.776 4.929 3.047 1.00 0.00 H new ATOM 0 HE3 LYS p 20 11.167 6.286 3.973 1.00 0.00 H new ATOM 0 HZ1 LYS p 20 12.841 5.066 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS p 20 11.343 4.951 5.992 1.00 0.00 H new ATOM 0 HZ3 LYS p 20 11.933 3.636 5.094 1.00 0.00 H new ATOM 334 N GLU p 21 5.901 1.879 1.932 1.00 0.00 N ATOM 335 CA GLU p 21 5.377 0.613 2.412 1.00 0.00 C ATOM 336 C GLU p 21 5.557 -0.332 1.244 1.00 0.00 C ATOM 337 O GLU p 21 5.761 -1.539 1.400 1.00 0.00 O ATOM 338 CB GLU p 21 3.909 0.755 2.832 1.00 0.00 C ATOM 339 CG GLU p 21 3.037 -0.467 2.601 1.00 0.00 C ATOM 340 CD GLU p 21 2.598 -1.132 3.891 1.00 0.00 C ATOM 341 OE1 GLU p 21 1.541 -0.741 4.430 1.00 0.00 O ATOM 342 OE2 GLU p 21 3.310 -2.043 4.361 1.00 0.00 O ATOM 0 H GLU p 21 5.193 2.474 1.503 1.00 0.00 H new ATOM 0 HA GLU p 21 5.890 0.248 3.302 1.00 0.00 H new ATOM 0 HB2 GLU p 21 3.876 1.007 3.892 1.00 0.00 H new ATOM 0 HB3 GLU p 21 3.475 1.596 2.291 1.00 0.00 H new ATOM 0 HG2 GLU p 21 2.155 -0.175 2.030 1.00 0.00 H new ATOM 0 HG3 GLU p 21 3.585 -1.188 1.995 1.00 0.00 H new ATOM 349 N LEU p 22 5.467 0.291 0.059 1.00 0.00 N ATOM 350 CA LEU p 22 5.714 -0.364 -1.205 1.00 0.00 C ATOM 351 C LEU p 22 7.214 -0.570 -1.286 1.00 0.00 C ATOM 352 O LEU p 22 7.700 -1.634 -1.665 1.00 0.00 O ATOM 353 CB LEU p 22 5.243 0.543 -2.344 1.00 0.00 C ATOM 354 CG LEU p 22 4.952 -0.096 -3.701 1.00 0.00 C ATOM 355 CD1 LEU p 22 4.407 0.979 -4.608 1.00 0.00 C ATOM 356 CD2 LEU p 22 6.202 -0.708 -4.312 1.00 0.00 C ATOM 0 H LEU p 22 5.217 1.275 -0.034 1.00 0.00 H new ATOM 0 HA LEU p 22 5.182 -1.312 -1.285 1.00 0.00 H new ATOM 0 HB2 LEU p 22 4.337 1.050 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU p 22 6.001 1.311 -2.493 1.00 0.00 H new ATOM 0 HG LEU p 22 4.230 -0.903 -3.573 1.00 0.00 H new ATOM 0 HD11 LEU p 22 4.189 0.553 -5.587 1.00 0.00 H new ATOM 0 HD12 LEU p 22 3.493 1.388 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU p 22 5.145 1.774 -4.715 1.00 0.00 H new ATOM 0 HD21 LEU p 22 5.955 -1.153 -5.276 1.00 0.00 H new ATOM 0 HD22 LEU p 22 6.956 0.067 -4.452 1.00 0.00 H new ATOM 0 HD23 LEU p 22 6.593 -1.478 -3.647 1.00 0.00 H new ATOM 368 N ALA p 23 7.922 0.498 -0.894 1.00 0.00 N ATOM 369 CA ALA p 23 9.389 0.497 -0.835 1.00 0.00 C ATOM 370 C ALA p 23 9.883 -0.322 0.358 1.00 0.00 C ATOM 371 O ALA p 23 11.062 -0.628 0.443 1.00 0.00 O ATOM 372 CB ALA p 23 9.948 1.913 -0.773 1.00 0.00 C ATOM 0 H ALA p 23 7.497 1.381 -0.611 1.00 0.00 H new ATOM 0 HA ALA p 23 9.752 0.034 -1.752 1.00 0.00 H new ATOM 0 HB1 ALA p 23 11.036 1.873 -0.730 1.00 0.00 H new ATOM 0 HB2 ALA p 23 9.640 2.465 -1.661 1.00 0.00 H new ATOM 0 HB3 ALA p 23 9.568 2.415 0.117 1.00 0.00 H new ATOM 378 N GLN p 24 8.946 -0.658 1.267 1.00 0.00 N ATOM 379 CA GLN p 24 9.190 -1.465 2.457 1.00 0.00 C ATOM 380 C GLN p 24 9.163 -2.950 2.083 1.00 0.00 C ATOM 381 O GLN p 24 9.728 -3.793 2.772 1.00 0.00 O ATOM 382 CB GLN p 24 8.083 -1.144 3.457 1.00 0.00 C ATOM 383 CG GLN p 24 7.920 -2.154 4.558 1.00 0.00 C ATOM 384 CD GLN p 24 7.922 -1.540 5.943 1.00 0.00 C ATOM 385 OE1 GLN p 24 8.971 -1.395 6.569 1.00 0.00 O ATOM 386 NE2 GLN p 24 6.741 -1.174 6.431 1.00 0.00 N ATOM 0 H GLN p 24 7.974 -0.362 1.182 1.00 0.00 H new ATOM 0 HA GLN p 24 10.165 -1.244 2.891 1.00 0.00 H new ATOM 0 HB2 GLN p 24 8.286 -0.170 3.903 1.00 0.00 H new ATOM 0 HB3 GLN p 24 7.139 -1.058 2.919 1.00 0.00 H new ATOM 0 HG2 GLN p 24 6.985 -2.694 4.410 1.00 0.00 H new ATOM 0 HG3 GLN p 24 8.725 -2.886 4.492 1.00 0.00 H new ATOM 0 HE21 GLN p 24 5.895 -1.312 5.878 1.00 0.00 H new ATOM 0 HE22 GLN p 24 6.680 -0.755 7.359 1.00 0.00 H new ATOM 395 N LEU p 25 8.469 -3.204 0.982 1.00 0.00 N ATOM 396 CA LEU p 25 8.274 -4.514 0.374 1.00 0.00 C ATOM 397 C LEU p 25 9.522 -4.872 -0.400 1.00 0.00 C ATOM 398 O LEU p 25 10.009 -5.984 -0.361 1.00 0.00 O ATOM 399 CB LEU p 25 7.069 -4.407 -0.574 1.00 0.00 C ATOM 400 CG LEU p 25 6.590 -5.690 -1.257 1.00 0.00 C ATOM 401 CD1 LEU p 25 6.304 -6.769 -0.235 1.00 0.00 C ATOM 402 CD2 LEU p 25 5.360 -5.383 -2.087 1.00 0.00 C ATOM 0 H LEU p 25 8.002 -2.462 0.461 1.00 0.00 H new ATOM 0 HA LEU p 25 8.089 -5.284 1.123 1.00 0.00 H new ATOM 0 HB2 LEU p 25 6.233 -3.994 -0.010 1.00 0.00 H new ATOM 0 HB3 LEU p 25 7.316 -3.684 -1.352 1.00 0.00 H new ATOM 0 HG LEU p 25 7.376 -6.065 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU p 25 5.965 -7.671 -0.744 1.00 0.00 H new ATOM 0 HD12 LEU p 25 7.212 -6.988 0.326 1.00 0.00 H new ATOM 0 HD13 LEU p 25 5.528 -6.425 0.450 1.00 0.00 H new ATOM 0 HD21 LEU p 25 5.014 -6.294 -2.576 1.00 0.00 H new ATOM 0 HD22 LEU p 25 4.572 -4.997 -1.441 1.00 0.00 H new ATOM 0 HD23 LEU p 25 5.608 -4.637 -2.842 1.00 0.00 H new ATOM 414 N GLU p 26 9.939 -3.866 -1.140 1.00 0.00 N ATOM 415 CA GLU p 26 11.152 -3.830 -1.942 1.00 0.00 C ATOM 416 C GLU p 26 12.323 -3.662 -1.001 1.00 0.00 C ATOM 417 O GLU p 26 13.452 -3.995 -1.306 1.00 0.00 O ATOM 418 CB GLU p 26 11.100 -2.656 -2.915 1.00 0.00 C ATOM 419 CG GLU p 26 9.758 -2.484 -3.600 1.00 0.00 C ATOM 420 CD GLU p 26 9.866 -2.442 -5.112 1.00 0.00 C ATOM 421 OE1 GLU p 26 9.790 -3.517 -5.743 1.00 0.00 O ATOM 422 OE2 GLU p 26 10.028 -1.333 -5.664 1.00 0.00 O ATOM 0 H GLU p 26 9.410 -2.996 -1.204 1.00 0.00 H new ATOM 0 HA GLU p 26 11.252 -4.750 -2.518 1.00 0.00 H new ATOM 0 HB2 GLU p 26 11.342 -1.740 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU p 26 11.870 -2.792 -3.675 1.00 0.00 H new ATOM 0 HG2 GLU p 26 9.101 -3.304 -3.311 1.00 0.00 H new ATOM 0 HG3 GLU p 26 9.292 -1.563 -3.249 1.00 0.00 H new ATOM 429 N LYS p 27 12.014 -3.069 0.140 1.00 0.00 N ATOM 430 CA LYS p 27 12.989 -2.917 1.228 1.00 0.00 C ATOM 431 C LYS p 27 13.033 -4.232 1.979 1.00 0.00 C ATOM 432 O LYS p 27 13.983 -4.541 2.700 1.00 0.00 O ATOM 433 CB LYS p 27 12.631 -1.777 2.175 1.00 0.00 C ATOM 434 CG LYS p 27 13.583 -0.593 2.107 1.00 0.00 C ATOM 435 CD LYS p 27 14.647 -0.661 3.196 1.00 0.00 C ATOM 436 CE LYS p 27 15.602 0.523 3.130 1.00 0.00 C ATOM 437 NZ LYS p 27 16.544 0.424 1.979 1.00 0.00 N ATOM 0 H LYS p 27 11.094 -2.681 0.346 1.00 0.00 H new ATOM 0 HA LYS p 27 13.963 -2.666 0.807 1.00 0.00 H new ATOM 0 HB2 LYS p 27 11.622 -1.432 1.947 1.00 0.00 H new ATOM 0 HB3 LYS p 27 12.614 -2.158 3.196 1.00 0.00 H new ATOM 0 HG2 LYS p 27 14.064 -0.569 1.129 1.00 0.00 H new ATOM 0 HG3 LYS p 27 13.018 0.334 2.207 1.00 0.00 H new ATOM 0 HD2 LYS p 27 14.165 -0.685 4.173 1.00 0.00 H new ATOM 0 HD3 LYS p 27 15.211 -1.588 3.096 1.00 0.00 H new ATOM 0 HE2 LYS p 27 15.028 1.446 3.049 1.00 0.00 H new ATOM 0 HE3 LYS p 27 16.170 0.581 4.058 1.00 0.00 H new ATOM 0 HZ1 LYS p 27 17.175 1.251 1.974 1.00 0.00 H new ATOM 0 HZ2 LYS p 27 17.111 -0.443 2.068 1.00 0.00 H new ATOM 0 HZ3 LYS p 27 16.004 0.395 1.090 1.00 0.00 H new ATOM 451 N GLU p 28 11.944 -4.985 1.811 1.00 0.00 N ATOM 452 CA GLU p 28 11.804 -6.294 2.344 1.00 0.00 C ATOM 453 C GLU p 28 12.327 -7.293 1.319 1.00 0.00 C ATOM 454 O GLU p 28 12.987 -8.279 1.648 1.00 0.00 O ATOM 455 CB GLU p 28 10.326 -6.499 2.573 1.00 0.00 C ATOM 456 CG GLU p 28 9.989 -7.760 3.281 1.00 0.00 C ATOM 457 CD GLU p 28 9.447 -7.541 4.680 1.00 0.00 C ATOM 458 OE1 GLU p 28 10.257 -7.496 5.630 1.00 0.00 O ATOM 459 OE2 GLU p 28 8.213 -7.416 4.827 1.00 0.00 O ATOM 0 H GLU p 28 11.129 -4.672 1.284 1.00 0.00 H new ATOM 0 HA GLU p 28 12.360 -6.429 3.272 1.00 0.00 H new ATOM 0 HB2 GLU p 28 9.939 -5.658 3.148 1.00 0.00 H new ATOM 0 HB3 GLU p 28 9.816 -6.489 1.610 1.00 0.00 H new ATOM 0 HG2 GLU p 28 9.252 -8.310 2.696 1.00 0.00 H new ATOM 0 HG3 GLU p 28 10.880 -8.385 3.339 1.00 0.00 H new ATOM 466 N LEU p 29 11.978 -6.992 0.073 1.00 0.00 N ATOM 467 CA LEU p 29 12.350 -7.789 -1.085 1.00 0.00 C ATOM 468 C LEU p 29 13.793 -7.574 -1.527 1.00 0.00 C ATOM 469 O LEU p 29 14.572 -8.528 -1.613 1.00 0.00 O ATOM 470 CB LEU p 29 11.421 -7.442 -2.252 1.00 0.00 C ATOM 471 CG LEU p 29 10.848 -8.606 -3.049 1.00 0.00 C ATOM 472 CD1 LEU p 29 9.941 -8.048 -4.122 1.00 0.00 C ATOM 473 CD2 LEU p 29 11.955 -9.442 -3.667 1.00 0.00 C ATOM 0 H LEU p 29 11.419 -6.172 -0.162 1.00 0.00 H new ATOM 0 HA LEU p 29 12.254 -8.835 -0.793 1.00 0.00 H new ATOM 0 HB2 LEU p 29 10.589 -6.857 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU p 29 11.968 -6.797 -2.940 1.00 0.00 H new ATOM 0 HG LEU p 29 10.282 -9.259 -2.385 1.00 0.00 H new ATOM 0 HD11 LEU p 29 9.520 -8.867 -4.705 1.00 0.00 H new ATOM 0 HD12 LEU p 29 9.134 -7.481 -3.658 1.00 0.00 H new ATOM 0 HD13 LEU p 29 10.514 -7.393 -4.778 1.00 0.00 H new ATOM 0 HD21 LEU p 29 11.517 -10.266 -4.230 1.00 0.00 H new ATOM 0 HD22 LEU p 29 12.550 -8.820 -4.336 1.00 0.00 H new ATOM 0 HD23 LEU p 29 12.594 -9.840 -2.879 1.00 0.00 H new ATOM 791 N GLN p 51 2.703 -16.416 -5.373 1.00 0.00 N ATOM 792 CA GLN p 51 1.859 -15.422 -6.047 1.00 0.00 C ATOM 793 C GLN p 51 1.257 -14.438 -5.034 1.00 0.00 C ATOM 794 O GLN p 51 0.689 -13.414 -5.414 1.00 0.00 O ATOM 795 CB GLN p 51 0.734 -16.115 -6.832 1.00 0.00 C ATOM 796 CG GLN p 51 1.187 -16.765 -8.136 1.00 0.00 C ATOM 797 CD GLN p 51 1.852 -18.115 -7.929 1.00 0.00 C ATOM 798 OE1 GLN p 51 1.188 -19.151 -7.917 1.00 0.00 O ATOM 799 NE2 GLN p 51 3.169 -18.107 -7.770 1.00 0.00 N ATOM 0 HA GLN p 51 2.487 -14.865 -6.742 1.00 0.00 H new ATOM 0 HB2 GLN p 51 0.281 -16.877 -6.198 1.00 0.00 H new ATOM 0 HB3 GLN p 51 -0.042 -15.383 -7.055 1.00 0.00 H new ATOM 0 HG2 GLN p 51 0.325 -16.888 -8.792 1.00 0.00 H new ATOM 0 HG3 GLN p 51 1.883 -16.098 -8.645 1.00 0.00 H new ATOM 0 HE21 GLN p 51 3.679 -17.224 -7.787 1.00 0.00 H new ATOM 0 HE22 GLN p 51 3.671 -18.984 -7.631 1.00 0.00 H new ATOM 808 N ALA p 52 1.427 -14.760 -3.738 1.00 0.00 N ATOM 809 CA ALA p 52 0.928 -13.956 -2.599 1.00 0.00 C ATOM 810 C ALA p 52 1.403 -12.483 -2.610 1.00 0.00 C ATOM 811 O ALA p 52 0.995 -11.694 -1.765 1.00 0.00 O ATOM 812 CB ALA p 52 1.346 -14.633 -1.296 1.00 0.00 C ATOM 0 H ALA p 52 1.924 -15.601 -3.444 1.00 0.00 H new ATOM 0 HA ALA p 52 -0.157 -13.915 -2.690 1.00 0.00 H new ATOM 0 HB1 ALA p 52 0.984 -14.049 -0.450 1.00 0.00 H new ATOM 0 HB2 ALA p 52 0.920 -15.636 -1.254 1.00 0.00 H new ATOM 0 HB3 ALA p 52 2.433 -14.698 -1.252 1.00 0.00 H new ATOM 818 N LEU p 53 2.284 -12.151 -3.552 1.00 0.00 N ATOM 819 CA LEU p 53 2.850 -10.822 -3.701 1.00 0.00 C ATOM 820 C LEU p 53 2.050 -10.029 -4.714 1.00 0.00 C ATOM 821 O LEU p 53 1.332 -9.092 -4.373 1.00 0.00 O ATOM 822 CB LEU p 53 4.319 -10.954 -4.158 1.00 0.00 C ATOM 823 CG LEU p 53 5.393 -10.986 -3.059 1.00 0.00 C ATOM 824 CD1 LEU p 53 5.338 -9.717 -2.232 1.00 0.00 C ATOM 825 CD2 LEU p 53 5.246 -12.222 -2.178 1.00 0.00 C ATOM 0 H LEU p 53 2.628 -12.816 -4.245 1.00 0.00 H new ATOM 0 HA LEU p 53 2.813 -10.294 -2.748 1.00 0.00 H new ATOM 0 HB2 LEU p 53 4.410 -11.867 -4.746 1.00 0.00 H new ATOM 0 HB3 LEU p 53 4.542 -10.121 -4.825 1.00 0.00 H new ATOM 0 HG LEU p 53 6.370 -11.042 -3.539 1.00 0.00 H new ATOM 0 HD11 LEU p 53 6.104 -9.754 -1.458 1.00 0.00 H new ATOM 0 HD12 LEU p 53 5.514 -8.855 -2.876 1.00 0.00 H new ATOM 0 HD13 LEU p 53 4.356 -9.628 -1.767 1.00 0.00 H new ATOM 0 HD21 LEU p 53 6.020 -12.216 -1.410 1.00 0.00 H new ATOM 0 HD22 LEU p 53 4.265 -12.216 -1.704 1.00 0.00 H new ATOM 0 HD23 LEU p 53 5.348 -13.119 -2.789 1.00 0.00 H new ATOM 837 N LYS p 54 2.170 -10.469 -5.960 1.00 0.00 N ATOM 838 CA LYS p 54 1.466 -9.878 -7.118 1.00 0.00 C ATOM 839 C LYS p 54 -0.061 -9.983 -6.973 1.00 0.00 C ATOM 840 O LYS p 54 -0.807 -9.362 -7.727 1.00 0.00 O ATOM 841 CB LYS p 54 1.909 -10.570 -8.412 1.00 0.00 C ATOM 842 CG LYS p 54 3.319 -10.205 -8.856 1.00 0.00 C ATOM 843 CD LYS p 54 3.697 -10.913 -10.148 1.00 0.00 C ATOM 844 CE LYS p 54 5.096 -10.534 -10.614 1.00 0.00 C ATOM 845 NZ LYS p 54 6.159 -11.157 -9.772 1.00 0.00 N ATOM 0 H LYS p 54 2.766 -11.258 -6.211 1.00 0.00 H new ATOM 0 HA LYS p 54 1.728 -8.821 -7.156 1.00 0.00 H new ATOM 0 HB2 LYS p 54 1.850 -11.650 -8.273 1.00 0.00 H new ATOM 0 HB3 LYS p 54 1.210 -10.312 -9.208 1.00 0.00 H new ATOM 0 HG2 LYS p 54 3.390 -9.126 -8.997 1.00 0.00 H new ATOM 0 HG3 LYS p 54 4.029 -10.471 -8.073 1.00 0.00 H new ATOM 0 HD2 LYS p 54 3.643 -11.992 -10.000 1.00 0.00 H new ATOM 0 HD3 LYS p 54 2.975 -10.661 -10.925 1.00 0.00 H new ATOM 0 HE2 LYS p 54 5.228 -10.844 -11.651 1.00 0.00 H new ATOM 0 HE3 LYS p 54 5.204 -9.450 -10.589 1.00 0.00 H new ATOM 0 HZ1 LYS p 54 7.094 -10.871 -10.126 1.00 0.00 H new ATOM 0 HZ2 LYS p 54 6.051 -10.842 -8.787 1.00 0.00 H new ATOM 0 HZ3 LYS p 54 6.074 -12.193 -9.816 1.00 0.00 H new ATOM 859 N LYS p 55 -0.485 -10.791 -5.997 1.00 0.00 N ATOM 860 CA LYS p 55 -1.873 -11.026 -5.666 1.00 0.00 C ATOM 861 C LYS p 55 -2.285 -10.108 -4.534 1.00 0.00 C ATOM 862 O LYS p 55 -3.377 -9.544 -4.551 1.00 0.00 O ATOM 863 CB LYS p 55 -2.081 -12.485 -5.279 1.00 0.00 C ATOM 864 CG LYS p 55 -2.323 -13.399 -6.467 1.00 0.00 C ATOM 865 CD LYS p 55 -2.777 -14.781 -6.026 1.00 0.00 C ATOM 866 CE LYS p 55 -3.087 -15.671 -7.219 1.00 0.00 C ATOM 867 NZ LYS p 55 -3.512 -17.036 -6.801 1.00 0.00 N ATOM 0 H LYS p 55 0.159 -11.312 -5.402 1.00 0.00 H new ATOM 0 HA LYS p 55 -2.494 -10.813 -6.536 1.00 0.00 H new ATOM 0 HB2 LYS p 55 -1.205 -12.836 -4.733 1.00 0.00 H new ATOM 0 HB3 LYS p 55 -2.930 -12.555 -4.599 1.00 0.00 H new ATOM 0 HG2 LYS p 55 -3.078 -12.958 -7.118 1.00 0.00 H new ATOM 0 HG3 LYS p 55 -1.408 -13.486 -7.053 1.00 0.00 H new ATOM 0 HD2 LYS p 55 -2.000 -15.244 -5.417 1.00 0.00 H new ATOM 0 HD3 LYS p 55 -3.663 -14.691 -5.397 1.00 0.00 H new ATOM 0 HE2 LYS p 55 -3.875 -15.213 -7.818 1.00 0.00 H new ATOM 0 HE3 LYS p 55 -2.205 -15.745 -7.855 1.00 0.00 H new ATOM 0 HZ1 LYS p 55 -3.714 -17.610 -7.644 1.00 0.00 H new ATOM 0 HZ2 LYS p 55 -2.751 -17.483 -6.251 1.00 0.00 H new ATOM 0 HZ3 LYS p 55 -4.369 -16.969 -6.215 1.00 0.00 H new ATOM 881 N LYS p 56 -1.383 -9.971 -3.546 1.00 0.00 N ATOM 882 CA LYS p 56 -1.615 -9.064 -2.393 1.00 0.00 C ATOM 883 C LYS p 56 -1.415 -7.606 -2.827 1.00 0.00 C ATOM 884 O LYS p 56 -1.764 -6.663 -2.116 1.00 0.00 O ATOM 885 CB LYS p 56 -0.687 -9.391 -1.228 1.00 0.00 C ATOM 886 CG LYS p 56 -1.246 -10.451 -0.293 1.00 0.00 C ATOM 887 CD LYS p 56 -0.363 -10.637 0.930 1.00 0.00 C ATOM 888 CE LYS p 56 -0.918 -11.703 1.862 1.00 0.00 C ATOM 889 NZ LYS p 56 -0.057 -11.899 3.059 1.00 0.00 N ATOM 0 H LYS p 56 -0.493 -10.469 -3.516 1.00 0.00 H new ATOM 0 HA LYS p 56 -2.641 -9.207 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS p 56 0.271 -9.731 -1.620 1.00 0.00 H new ATOM 0 HB3 LYS p 56 -0.494 -8.481 -0.660 1.00 0.00 H new ATOM 0 HG2 LYS p 56 -2.250 -10.167 0.022 1.00 0.00 H new ATOM 0 HG3 LYS p 56 -1.335 -11.398 -0.826 1.00 0.00 H new ATOM 0 HD2 LYS p 56 0.643 -10.916 0.615 1.00 0.00 H new ATOM 0 HD3 LYS p 56 -0.279 -9.692 1.466 1.00 0.00 H new ATOM 0 HE2 LYS p 56 -1.922 -11.420 2.180 1.00 0.00 H new ATOM 0 HE3 LYS p 56 -1.008 -12.646 1.322 1.00 0.00 H new ATOM 0 HZ1 LYS p 56 -0.471 -12.634 3.668 1.00 0.00 H new ATOM 0 HZ2 LYS p 56 0.894 -12.194 2.758 1.00 0.00 H new ATOM 0 HZ3 LYS p 56 0.009 -11.007 3.589 1.00 0.00 H new ATOM 903 N LEU p 57 -0.835 -7.484 -4.020 1.00 0.00 N ATOM 904 CA LEU p 57 -0.552 -6.240 -4.705 1.00 0.00 C ATOM 905 C LEU p 57 -1.719 -5.962 -5.603 1.00 0.00 C ATOM 906 O LEU p 57 -2.209 -4.842 -5.695 1.00 0.00 O ATOM 907 CB LEU p 57 0.708 -6.386 -5.549 1.00 0.00 C ATOM 908 CG LEU p 57 1.991 -5.772 -5.000 1.00 0.00 C ATOM 909 CD1 LEU p 57 2.409 -6.431 -3.691 1.00 0.00 C ATOM 910 CD2 LEU p 57 3.067 -5.934 -6.047 1.00 0.00 C ATOM 0 H LEU p 57 -0.537 -8.299 -4.557 1.00 0.00 H new ATOM 0 HA LEU p 57 -0.397 -5.432 -3.990 1.00 0.00 H new ATOM 0 HB2 LEU p 57 0.885 -7.449 -5.710 1.00 0.00 H new ATOM 0 HB3 LEU p 57 0.513 -5.943 -6.526 1.00 0.00 H new ATOM 0 HG LEU p 57 1.828 -4.716 -4.782 1.00 0.00 H new ATOM 0 HD11 LEU p 57 3.327 -5.969 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU p 57 1.620 -6.301 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU p 57 2.579 -7.495 -3.857 1.00 0.00 H new ATOM 0 HD21 LEU p 57 3.999 -5.503 -5.681 1.00 0.00 H new ATOM 0 HD22 LEU p 57 3.215 -6.994 -6.256 1.00 0.00 H new ATOM 0 HD23 LEU p 57 2.765 -5.423 -6.961 1.00 0.00 H new ATOM 922 N ALA p 58 -2.133 -7.042 -6.283 1.00 0.00 N ATOM 923 CA ALA p 58 -3.320 -7.012 -7.167 1.00 0.00 C ATOM 924 C ALA p 58 -4.585 -6.779 -6.335 1.00 0.00 C ATOM 925 O ALA p 58 -5.630 -6.377 -6.854 1.00 0.00 O ATOM 926 CB ALA p 58 -3.452 -8.298 -7.967 1.00 0.00 C ATOM 0 H ALA p 58 -1.667 -7.949 -6.241 1.00 0.00 H new ATOM 0 HA ALA p 58 -3.193 -6.191 -7.873 1.00 0.00 H new ATOM 0 HB1 ALA p 58 -4.334 -8.241 -8.605 1.00 0.00 H new ATOM 0 HB2 ALA p 58 -2.565 -8.434 -8.586 1.00 0.00 H new ATOM 0 HB3 ALA p 58 -3.552 -9.142 -7.285 1.00 0.00 H new ATOM 932 N GLN p 59 -4.446 -7.046 -5.032 1.00 0.00 N ATOM 933 CA GLN p 59 -5.474 -6.862 -4.045 1.00 0.00 C ATOM 934 C GLN p 59 -5.306 -5.473 -3.428 1.00 0.00 C ATOM 935 O GLN p 59 -6.256 -4.888 -2.928 1.00 0.00 O ATOM 936 CB GLN p 59 -5.314 -7.965 -2.997 1.00 0.00 C ATOM 937 CG GLN p 59 -6.003 -7.688 -1.684 1.00 0.00 C ATOM 938 CD GLN p 59 -6.926 -8.808 -1.248 1.00 0.00 C ATOM 939 OE1 GLN p 59 -6.513 -9.733 -0.548 1.00 0.00 O ATOM 940 NE2 GLN p 59 -8.186 -8.731 -1.660 1.00 0.00 N ATOM 0 H GLN p 59 -3.577 -7.408 -4.639 1.00 0.00 H new ATOM 0 HA GLN p 59 -6.473 -6.926 -4.476 1.00 0.00 H new ATOM 0 HB2 GLN p 59 -5.703 -8.897 -3.407 1.00 0.00 H new ATOM 0 HB3 GLN p 59 -4.251 -8.119 -2.809 1.00 0.00 H new ATOM 0 HG2 GLN p 59 -5.250 -7.525 -0.913 1.00 0.00 H new ATOM 0 HG3 GLN p 59 -6.577 -6.765 -1.769 1.00 0.00 H new ATOM 0 HE21 GLN p 59 -8.486 -7.947 -2.239 1.00 0.00 H new ATOM 0 HE22 GLN p 59 -8.854 -9.456 -1.397 1.00 0.00 H new ATOM 949 N LEU p 60 -4.061 -4.995 -3.480 1.00 0.00 N ATOM 950 CA LEU p 60 -3.664 -3.678 -2.974 1.00 0.00 C ATOM 951 C LEU p 60 -3.863 -2.622 -4.069 1.00 0.00 C ATOM 952 O LEU p 60 -3.810 -1.422 -3.823 1.00 0.00 O ATOM 953 CB LEU p 60 -2.192 -3.723 -2.517 1.00 0.00 C ATOM 954 CG LEU p 60 -1.649 -2.500 -1.749 1.00 0.00 C ATOM 955 CD1 LEU p 60 -0.952 -1.561 -2.715 1.00 0.00 C ATOM 956 CD2 LEU p 60 -2.760 -1.770 -1.009 1.00 0.00 C ATOM 0 H LEU p 60 -3.286 -5.522 -3.882 1.00 0.00 H new ATOM 0 HA LEU p 60 -4.285 -3.410 -2.119 1.00 0.00 H new ATOM 0 HB2 LEU p 60 -2.062 -4.602 -1.886 1.00 0.00 H new ATOM 0 HB3 LEU p 60 -1.570 -3.870 -3.400 1.00 0.00 H new ATOM 0 HG LEU p 60 -0.934 -2.851 -1.005 1.00 0.00 H new ATOM 0 HD11 LEU p 60 -0.569 -0.698 -2.171 1.00 0.00 H new ATOM 0 HD12 LEU p 60 -0.125 -2.083 -3.196 1.00 0.00 H new ATOM 0 HD13 LEU p 60 -1.661 -1.227 -3.473 1.00 0.00 H new ATOM 0 HD21 LEU p 60 -2.343 -0.914 -0.479 1.00 0.00 H new ATOM 0 HD22 LEU p 60 -3.507 -1.425 -1.723 1.00 0.00 H new ATOM 0 HD23 LEU p 60 -3.227 -2.447 -0.294 1.00 0.00 H new ATOM 968 N LYS p 61 -4.072 -3.143 -5.267 1.00 0.00 N ATOM 969 CA LYS p 61 -4.328 -2.411 -6.490 1.00 0.00 C ATOM 970 C LYS p 61 -5.829 -2.349 -6.646 1.00 0.00 C ATOM 971 O LYS p 61 -6.396 -1.394 -7.182 1.00 0.00 O ATOM 972 CB LYS p 61 -3.687 -3.147 -7.664 1.00 0.00 C ATOM 973 CG LYS p 61 -2.304 -2.638 -8.020 1.00 0.00 C ATOM 974 CD LYS p 61 -1.882 -3.089 -9.409 1.00 0.00 C ATOM 975 CE LYS p 61 -0.491 -2.588 -9.760 1.00 0.00 C ATOM 976 NZ LYS p 61 -0.070 -3.026 -11.120 1.00 0.00 N ATOM 0 H LYS p 61 -4.066 -4.152 -5.417 1.00 0.00 H new ATOM 0 HA LYS p 61 -3.906 -1.406 -6.461 1.00 0.00 H new ATOM 0 HB2 LYS p 61 -3.623 -4.209 -7.425 1.00 0.00 H new ATOM 0 HB3 LYS p 61 -4.334 -3.055 -8.536 1.00 0.00 H new ATOM 0 HG2 LYS p 61 -2.293 -1.549 -7.971 1.00 0.00 H new ATOM 0 HG3 LYS p 61 -1.583 -2.997 -7.286 1.00 0.00 H new ATOM 0 HD2 LYS p 61 -1.901 -4.178 -9.460 1.00 0.00 H new ATOM 0 HD3 LYS p 61 -2.598 -2.722 -10.145 1.00 0.00 H new ATOM 0 HE2 LYS p 61 -0.473 -1.499 -9.707 1.00 0.00 H new ATOM 0 HE3 LYS p 61 0.224 -2.954 -9.023 1.00 0.00 H new ATOM 0 HZ1 LYS p 61 0.884 -2.664 -11.322 1.00 0.00 H new ATOM 0 HZ2 LYS p 61 -0.062 -4.065 -11.163 1.00 0.00 H new ATOM 0 HZ3 LYS p 61 -0.737 -2.655 -11.826 1.00 0.00 H new ATOM 990 N TRP p 62 -6.441 -3.429 -6.148 1.00 0.00 N ATOM 991 CA TRP p 62 -7.881 -3.582 -6.087 1.00 0.00 C ATOM 992 C TRP p 62 -8.361 -2.808 -4.876 1.00 0.00 C ATOM 993 O TRP p 62 -9.479 -2.293 -4.852 1.00 0.00 O ATOM 994 CB TRP p 62 -8.272 -5.055 -5.976 1.00 0.00 C ATOM 995 CG TRP p 62 -9.333 -5.465 -6.956 1.00 0.00 C ATOM 996 CD1 TRP p 62 -9.138 -6.091 -8.153 1.00 0.00 C ATOM 997 CD2 TRP p 62 -10.753 -5.278 -6.829 1.00 0.00 C ATOM 998 NE1 TRP p 62 -10.342 -6.307 -8.777 1.00 0.00 N ATOM 999 CE2 TRP p 62 -11.348 -5.816 -7.986 1.00 0.00 C ATOM 1000 CE3 TRP p 62 -11.579 -4.709 -5.850 1.00 0.00 C ATOM 1001 CZ2 TRP p 62 -12.725 -5.803 -8.191 1.00 0.00 C ATOM 1002 CZ3 TRP p 62 -12.946 -4.697 -6.058 1.00 0.00 C ATOM 1003 CH2 TRP p 62 -13.506 -5.242 -7.219 1.00 0.00 C ATOM 0 H TRP p 62 -5.932 -4.229 -5.772 1.00 0.00 H new ATOM 0 HA TRP p 62 -8.343 -3.201 -6.998 1.00 0.00 H new ATOM 0 HB2 TRP p 62 -7.386 -5.671 -6.131 1.00 0.00 H new ATOM 0 HB3 TRP p 62 -8.625 -5.254 -4.964 1.00 0.00 H new ATOM 0 HD1 TRP p 62 -8.176 -6.375 -8.552 1.00 0.00 H new ATOM 0 HE1 TRP p 62 -10.467 -6.760 -9.682 1.00 0.00 H new ATOM 0 HE3 TRP p 62 -11.156 -4.288 -4.950 1.00 0.00 H new ATOM 0 HZ2 TRP p 62 -13.161 -6.221 -9.086 1.00 0.00 H new ATOM 0 HZ3 TRP p 62 -13.593 -4.260 -5.312 1.00 0.00 H new ATOM 0 HH2 TRP p 62 -14.578 -5.219 -7.350 1.00 0.00 H new ATOM 1014 N LYS p 63 -7.472 -2.749 -3.868 1.00 0.00 N ATOM 1015 CA LYS p 63 -7.728 -1.967 -2.649 1.00 0.00 C ATOM 1016 C LYS p 63 -7.306 -0.509 -2.867 1.00 0.00 C ATOM 1017 O LYS p 63 -7.652 0.373 -2.082 1.00 0.00 O ATOM 1018 CB LYS p 63 -6.999 -2.546 -1.439 1.00 0.00 C ATOM 1019 CG LYS p 63 -7.787 -3.625 -0.714 1.00 0.00 C ATOM 1020 CD LYS p 63 -7.140 -3.993 0.611 1.00 0.00 C ATOM 1021 CE LYS p 63 -7.922 -5.082 1.328 1.00 0.00 C ATOM 1022 NZ LYS p 63 -7.293 -5.456 2.625 1.00 0.00 N ATOM 0 H LYS p 63 -6.574 -3.232 -3.875 1.00 0.00 H new ATOM 0 HA LYS p 63 -8.797 -2.013 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS p 63 -6.045 -2.961 -1.764 1.00 0.00 H new ATOM 0 HB3 LYS p 63 -6.775 -1.740 -0.740 1.00 0.00 H new ATOM 0 HG2 LYS p 63 -8.805 -3.277 -0.539 1.00 0.00 H new ATOM 0 HG3 LYS p 63 -7.857 -4.511 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS p 63 -6.119 -4.331 0.437 1.00 0.00 H new ATOM 0 HD3 LYS p 63 -7.079 -3.109 1.246 1.00 0.00 H new ATOM 0 HE2 LYS p 63 -8.942 -4.740 1.505 1.00 0.00 H new ATOM 0 HE3 LYS p 63 -7.987 -5.963 0.689 1.00 0.00 H new ATOM 0 HZ1 LYS p 63 -7.857 -6.201 3.082 1.00 0.00 H new ATOM 0 HZ2 LYS p 63 -6.329 -5.806 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS p 63 -7.254 -4.622 3.245 1.00 0.00 H new ATOM 1036 N LEU p 64 -6.540 -0.298 -3.951 1.00 0.00 N ATOM 1037 CA LEU p 64 -6.035 1.005 -4.379 1.00 0.00 C ATOM 1038 C LEU p 64 -7.091 1.706 -5.224 1.00 0.00 C ATOM 1039 O LEU p 64 -7.224 2.919 -5.218 1.00 0.00 O ATOM 1040 CB LEU p 64 -4.782 0.768 -5.217 1.00 0.00 C ATOM 1041 CG LEU p 64 -3.734 1.876 -5.317 1.00 0.00 C ATOM 1042 CD1 LEU p 64 -2.649 1.387 -6.242 1.00 0.00 C ATOM 1043 CD2 LEU p 64 -4.319 3.175 -5.846 1.00 0.00 C ATOM 0 H LEU p 64 -6.250 -1.057 -4.568 1.00 0.00 H new ATOM 0 HA LEU p 64 -5.803 1.629 -3.516 1.00 0.00 H new ATOM 0 HB2 LEU p 64 -4.286 -0.119 -4.823 1.00 0.00 H new ATOM 0 HB3 LEU p 64 -5.105 0.529 -6.230 1.00 0.00 H new ATOM 0 HG LEU p 64 -3.345 2.092 -4.322 1.00 0.00 H new ATOM 0 HD11 LEU p 64 -1.880 2.154 -6.339 1.00 0.00 H new ATOM 0 HD12 LEU p 64 -2.206 0.478 -5.835 1.00 0.00 H new ATOM 0 HD13 LEU p 64 -3.075 1.175 -7.223 1.00 0.00 H new ATOM 0 HD21 LEU p 64 -3.536 3.932 -5.899 1.00 0.00 H new ATOM 0 HD22 LEU p 64 -4.732 3.010 -6.841 1.00 0.00 H new ATOM 0 HD23 LEU p 64 -5.109 3.517 -5.178 1.00 0.00 H new ATOM 1055 N GLN p 65 -7.764 0.870 -5.988 1.00 0.00 N ATOM 1056 CA GLN p 65 -8.875 1.195 -6.853 1.00 0.00 C ATOM 1057 C GLN p 65 -10.113 1.332 -5.970 1.00 0.00 C ATOM 1058 O GLN p 65 -11.122 1.909 -6.355 1.00 0.00 O ATOM 1059 CB GLN p 65 -9.009 0.050 -7.867 1.00 0.00 C ATOM 1060 CG GLN p 65 -10.397 -0.137 -8.437 1.00 0.00 C ATOM 1061 CD GLN p 65 -10.411 -0.256 -9.948 1.00 0.00 C ATOM 1062 OE1 GLN p 65 -10.308 -1.353 -10.496 1.00 0.00 O ATOM 1063 NE2 GLN p 65 -10.538 0.875 -10.631 1.00 0.00 N ATOM 0 H GLN p 65 -7.531 -0.123 -6.022 1.00 0.00 H new ATOM 0 HA GLN p 65 -8.738 2.128 -7.400 1.00 0.00 H new ATOM 0 HB2 GLN p 65 -8.316 0.229 -8.689 1.00 0.00 H new ATOM 0 HB3 GLN p 65 -8.701 -0.879 -7.387 1.00 0.00 H new ATOM 0 HG2 GLN p 65 -10.843 -1.033 -8.004 1.00 0.00 H new ATOM 0 HG3 GLN p 65 -11.021 0.705 -8.140 1.00 0.00 H new ATOM 0 HE21 GLN p 65 -10.621 1.763 -10.136 1.00 0.00 H new ATOM 0 HE22 GLN p 65 -10.553 0.856 -11.651 1.00 0.00 H new ATOM 1072 N ALA p 66 -9.960 0.753 -4.781 1.00 0.00 N ATOM 1073 CA ALA p 66 -10.951 0.770 -3.705 1.00 0.00 C ATOM 1074 C ALA p 66 -10.589 1.926 -2.797 1.00 0.00 C ATOM 1075 O ALA p 66 -11.389 2.385 -1.988 1.00 0.00 O ATOM 1076 CB ALA p 66 -10.967 -0.537 -2.931 1.00 0.00 C ATOM 0 H ALA p 66 -9.114 0.241 -4.531 1.00 0.00 H new ATOM 0 HA ALA p 66 -11.953 0.890 -4.118 1.00 0.00 H new ATOM 0 HB1 ALA p 66 -11.716 -0.483 -2.141 1.00 0.00 H new ATOM 0 HB2 ALA p 66 -11.210 -1.357 -3.607 1.00 0.00 H new ATOM 0 HB3 ALA p 66 -9.986 -0.710 -2.489 1.00 0.00 H new ATOM 1082 N LEU p 67 -9.324 2.343 -2.963 1.00 0.00 N ATOM 1083 CA LEU p 67 -8.723 3.484 -2.283 1.00 0.00 C ATOM 1084 C LEU p 67 -9.041 4.698 -3.149 1.00 0.00 C ATOM 1085 O LEU p 67 -9.380 5.770 -2.664 1.00 0.00 O ATOM 1086 CB LEU p 67 -7.193 3.260 -2.162 1.00 0.00 C ATOM 1087 CG LEU p 67 -6.308 4.339 -1.482 1.00 0.00 C ATOM 1088 CD1 LEU p 67 -5.257 4.817 -2.468 1.00 0.00 C ATOM 1089 CD2 LEU p 67 -7.114 5.522 -0.982 1.00 0.00 C ATOM 0 H LEU p 67 -8.676 1.875 -3.597 1.00 0.00 H new ATOM 0 HA LEU p 67 -9.109 3.622 -1.273 1.00 0.00 H new ATOM 0 HB2 LEU p 67 -7.043 2.327 -1.619 1.00 0.00 H new ATOM 0 HB3 LEU p 67 -6.806 3.109 -3.170 1.00 0.00 H new ATOM 0 HG LEU p 67 -5.838 3.880 -0.612 1.00 0.00 H new ATOM 0 HD11 LEU p 67 -4.633 5.575 -1.995 1.00 0.00 H new ATOM 0 HD12 LEU p 67 -4.636 3.975 -2.775 1.00 0.00 H new ATOM 0 HD13 LEU p 67 -5.747 5.244 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU p 67 -6.446 6.246 -0.515 1.00 0.00 H new ATOM 0 HD22 LEU p 67 -7.630 5.991 -1.820 1.00 0.00 H new ATOM 0 HD23 LEU p 67 -7.846 5.180 -0.251 1.00 0.00 H new ATOM 1101 N LYS p 68 -8.924 4.456 -4.449 1.00 0.00 N ATOM 1102 CA LYS p 68 -9.221 5.426 -5.498 1.00 0.00 C ATOM 1103 C LYS p 68 -10.720 5.529 -5.655 1.00 0.00 C ATOM 1104 O LYS p 68 -11.229 6.552 -6.097 1.00 0.00 O ATOM 1105 CB LYS p 68 -8.562 5.060 -6.826 1.00 0.00 C ATOM 1106 CG LYS p 68 -7.121 5.528 -6.939 1.00 0.00 C ATOM 1107 CD LYS p 68 -6.513 5.145 -8.278 1.00 0.00 C ATOM 1108 CE LYS p 68 -5.104 5.694 -8.427 1.00 0.00 C ATOM 1109 NZ LYS p 68 -4.491 5.307 -9.728 1.00 0.00 N ATOM 0 H LYS p 68 -8.612 3.556 -4.813 1.00 0.00 H new ATOM 0 HA LYS p 68 -8.809 6.391 -5.204 1.00 0.00 H new ATOM 0 HB2 LYS p 68 -8.595 3.978 -6.952 1.00 0.00 H new ATOM 0 HB3 LYS p 68 -9.141 5.494 -7.641 1.00 0.00 H new ATOM 0 HG2 LYS p 68 -7.078 6.610 -6.815 1.00 0.00 H new ATOM 0 HG3 LYS p 68 -6.532 5.092 -6.133 1.00 0.00 H new ATOM 0 HD2 LYS p 68 -6.494 4.059 -8.373 1.00 0.00 H new ATOM 0 HD3 LYS p 68 -7.140 5.524 -9.085 1.00 0.00 H new ATOM 0 HE2 LYS p 68 -5.128 6.781 -8.346 1.00 0.00 H new ATOM 0 HE3 LYS p 68 -4.483 5.327 -7.610 1.00 0.00 H new ATOM 0 HZ1 LYS p 68 -3.531 5.701 -9.790 1.00 0.00 H new ATOM 0 HZ2 LYS p 68 -4.445 4.270 -9.795 1.00 0.00 H new ATOM 0 HZ3 LYS p 68 -5.069 5.679 -10.508 1.00 0.00 H new ATOM 1123 N LYS p 69 -11.409 4.426 -5.314 1.00 0.00 N ATOM 1124 CA LYS p 69 -12.871 4.405 -5.290 1.00 0.00 C ATOM 1125 C LYS p 69 -13.303 4.989 -3.952 1.00 0.00 C ATOM 1126 O LYS p 69 -14.456 5.371 -3.758 1.00 0.00 O ATOM 1127 CB LYS p 69 -13.418 2.992 -5.456 1.00 0.00 C ATOM 1128 CG LYS p 69 -14.058 2.726 -6.810 1.00 0.00 C ATOM 1129 CD LYS p 69 -15.557 3.003 -6.794 1.00 0.00 C ATOM 1130 CE LYS p 69 -16.197 2.727 -8.148 1.00 0.00 C ATOM 1131 NZ LYS p 69 -16.310 1.268 -8.431 1.00 0.00 N ATOM 0 H LYS p 69 -10.972 3.542 -5.053 1.00 0.00 H new ATOM 0 HA LYS p 69 -13.265 4.989 -6.122 1.00 0.00 H new ATOM 0 HB2 LYS p 69 -12.607 2.280 -5.304 1.00 0.00 H new ATOM 0 HB3 LYS p 69 -14.156 2.806 -4.675 1.00 0.00 H new ATOM 0 HG2 LYS p 69 -13.581 3.350 -7.566 1.00 0.00 H new ATOM 0 HG3 LYS p 69 -13.883 1.689 -7.097 1.00 0.00 H new ATOM 0 HD2 LYS p 69 -16.033 2.384 -6.034 1.00 0.00 H new ATOM 0 HD3 LYS p 69 -15.732 4.042 -6.514 1.00 0.00 H new ATOM 0 HE2 LYS p 69 -17.188 3.179 -8.178 1.00 0.00 H new ATOM 0 HE3 LYS p 69 -15.606 3.202 -8.931 1.00 0.00 H new ATOM 0 HZ1 LYS p 69 -16.751 1.128 -9.362 1.00 0.00 H new ATOM 0 HZ2 LYS p 69 -15.362 0.840 -8.429 1.00 0.00 H new ATOM 0 HZ3 LYS p 69 -16.896 0.817 -7.700 1.00 0.00 H new ATOM 1145 N LYS p 70 -12.316 5.021 -3.038 1.00 0.00 N ATOM 1146 CA LYS p 70 -12.446 5.602 -1.709 1.00 0.00 C ATOM 1147 C LYS p 70 -11.991 7.049 -1.790 1.00 0.00 C ATOM 1148 O LYS p 70 -12.351 7.878 -0.959 1.00 0.00 O ATOM 1149 CB LYS p 70 -11.598 4.849 -0.692 1.00 0.00 C ATOM 1150 CG LYS p 70 -12.399 4.101 0.364 1.00 0.00 C ATOM 1151 CD LYS p 70 -12.241 4.735 1.737 1.00 0.00 C ATOM 1152 CE LYS p 70 -13.033 3.984 2.793 1.00 0.00 C ATOM 1153 NZ LYS p 70 -12.853 4.576 4.148 1.00 0.00 N ATOM 0 H LYS p 70 -11.390 4.633 -3.217 1.00 0.00 H new ATOM 0 HA LYS p 70 -13.484 5.537 -1.382 1.00 0.00 H new ATOM 0 HB2 LYS p 70 -10.964 4.138 -1.221 1.00 0.00 H new ATOM 0 HB3 LYS p 70 -10.936 5.557 -0.194 1.00 0.00 H new ATOM 0 HG2 LYS p 70 -13.453 4.093 0.085 1.00 0.00 H new ATOM 0 HG3 LYS p 70 -12.072 3.062 0.402 1.00 0.00 H new ATOM 0 HD2 LYS p 70 -11.187 4.749 2.013 1.00 0.00 H new ATOM 0 HD3 LYS p 70 -12.574 5.772 1.700 1.00 0.00 H new ATOM 0 HE2 LYS p 70 -14.091 3.995 2.530 1.00 0.00 H new ATOM 0 HE3 LYS p 70 -12.719 2.940 2.808 1.00 0.00 H new ATOM 0 HZ1 LYS p 70 -13.410 4.035 4.840 1.00 0.00 H new ATOM 0 HZ2 LYS p 70 -11.847 4.543 4.411 1.00 0.00 H new ATOM 0 HZ3 LYS p 70 -13.176 5.564 4.141 1.00 0.00 H new ATOM 1167 N ASN p 71 -11.156 7.299 -2.811 1.00 0.00 N ATOM 1168 CA ASN p 71 -10.635 8.632 -3.133 1.00 0.00 C ATOM 1169 C ASN p 71 -11.605 9.288 -4.110 1.00 0.00 C ATOM 1170 O ASN p 71 -11.555 10.490 -4.348 1.00 0.00 O ATOM 1171 CB ASN p 71 -9.233 8.557 -3.745 1.00 0.00 C ATOM 1172 CG ASN p 71 -8.402 9.791 -3.446 1.00 0.00 C ATOM 1173 OD1 ASN p 71 -7.694 9.848 -2.440 1.00 0.00 O ATOM 1174 ND2 ASN p 71 -8.485 10.788 -4.320 1.00 0.00 N ATOM 0 H ASN p 71 -10.821 6.571 -3.442 1.00 0.00 H new ATOM 0 HA ASN p 71 -10.551 9.220 -2.219 1.00 0.00 H new ATOM 0 HB2 ASN p 71 -8.719 7.675 -3.362 1.00 0.00 H new ATOM 0 HB3 ASN p 71 -9.317 8.433 -4.825 1.00 0.00 H new ATOM 0 HD21 ASN p 71 -7.949 11.643 -4.171 1.00 0.00 H new ATOM 0 HD22 ASN p 71 -9.084 10.698 -5.140 1.00 0.00 H new ATOM 1181 N ALA p 72 -12.460 8.425 -4.681 1.00 0.00 N ATOM 1182 CA ALA p 72 -13.538 8.791 -5.590 1.00 0.00 C ATOM 1183 C ALA p 72 -14.761 8.968 -4.729 1.00 0.00 C ATOM 1184 O ALA p 72 -15.730 9.618 -5.108 1.00 0.00 O ATOM 1185 CB ALA p 72 -13.784 7.728 -6.650 1.00 0.00 C ATOM 0 H ALA p 72 -12.411 7.420 -4.511 1.00 0.00 H new ATOM 0 HA ALA p 72 -13.283 9.700 -6.135 1.00 0.00 H new ATOM 0 HB1 ALA p 72 -14.596 8.047 -7.303 1.00 0.00 H new ATOM 0 HB2 ALA p 72 -12.878 7.586 -7.240 1.00 0.00 H new ATOM 0 HB3 ALA p 72 -14.054 6.789 -6.167 1.00 0.00 H new ATOM 1191 N GLN p 73 -14.665 8.325 -3.549 1.00 0.00 N ATOM 1192 CA GLN p 73 -15.630 8.375 -2.499 1.00 0.00 C ATOM 1193 C GLN p 73 -15.326 9.619 -1.698 1.00 0.00 C ATOM 1194 O GLN p 73 -16.204 10.278 -1.163 1.00 0.00 O ATOM 1195 CB GLN p 73 -15.409 7.148 -1.654 1.00 0.00 C ATOM 1196 CG GLN p 73 -16.388 6.987 -0.547 1.00 0.00 C ATOM 1197 CD GLN p 73 -17.291 5.780 -0.708 1.00 0.00 C ATOM 1198 OE1 GLN p 73 -16.969 4.685 -0.246 1.00 0.00 O ATOM 1199 NE2 GLN p 73 -18.427 5.973 -1.368 1.00 0.00 N ATOM 0 H GLN p 73 -13.865 7.736 -3.318 1.00 0.00 H new ATOM 0 HA GLN p 73 -16.659 8.401 -2.856 1.00 0.00 H new ATOM 0 HB2 GLN p 73 -15.453 6.267 -2.294 1.00 0.00 H new ATOM 0 HB3 GLN p 73 -14.404 7.186 -1.233 1.00 0.00 H new ATOM 0 HG2 GLN p 73 -15.848 6.903 0.396 1.00 0.00 H new ATOM 0 HG3 GLN p 73 -17.003 7.885 -0.483 1.00 0.00 H new ATOM 0 HE21 GLN p 73 -18.654 6.898 -1.734 1.00 0.00 H new ATOM 0 HE22 GLN p 73 -19.073 5.196 -1.509 1.00 0.00 H new ATOM 1208 N LEU p 74 -14.017 9.849 -1.613 1.00 0.00 N ATOM 1209 CA LEU p 74 -13.422 11.016 -0.973 1.00 0.00 C ATOM 1210 C LEU p 74 -13.577 12.197 -1.913 1.00 0.00 C ATOM 1211 O LEU p 74 -13.697 13.321 -1.490 1.00 0.00 O ATOM 1212 CB LEU p 74 -11.943 10.762 -0.682 1.00 0.00 C ATOM 1213 CG LEU p 74 -11.276 11.640 0.385 1.00 0.00 C ATOM 1214 CD1 LEU p 74 -11.733 11.272 1.794 1.00 0.00 C ATOM 1215 CD2 LEU p 74 -9.775 11.490 0.258 1.00 0.00 C ATOM 0 H LEU p 74 -13.323 9.209 -1.999 1.00 0.00 H new ATOM 0 HA LEU p 74 -13.921 11.221 -0.026 1.00 0.00 H new ATOM 0 HB2 LEU p 74 -11.833 9.721 -0.380 1.00 0.00 H new ATOM 0 HB3 LEU p 74 -11.390 10.884 -1.613 1.00 0.00 H new ATOM 0 HG LEU p 74 -11.569 12.677 0.221 1.00 0.00 H new ATOM 0 HD11 LEU p 74 -11.236 11.918 2.518 1.00 0.00 H new ATOM 0 HD12 LEU p 74 -12.812 11.402 1.872 1.00 0.00 H new ATOM 0 HD13 LEU p 74 -11.477 10.233 2.000 1.00 0.00 H new ATOM 0 HD21 LEU p 74 -9.283 12.108 1.009 1.00 0.00 H new ATOM 0 HD22 LEU p 74 -9.500 10.446 0.409 1.00 0.00 H new ATOM 0 HD23 LEU p 74 -9.460 11.808 -0.736 1.00 0.00 H new ATOM 1227 N LYS p 75 -13.605 11.883 -3.204 1.00 0.00 N ATOM 1228 CA LYS p 75 -13.809 12.864 -4.266 1.00 0.00 C ATOM 1229 C LYS p 75 -15.301 13.063 -4.379 1.00 0.00 C ATOM 1230 O LYS p 75 -15.790 14.062 -4.913 1.00 0.00 O ATOM 1231 CB LYS p 75 -13.242 12.368 -5.590 1.00 0.00 C ATOM 1232 CG LYS p 75 -12.159 13.255 -6.180 1.00 0.00 C ATOM 1233 CD LYS p 75 -12.641 13.969 -7.431 1.00 0.00 C ATOM 1234 CE LYS p 75 -11.555 14.853 -8.022 1.00 0.00 C ATOM 1235 NZ LYS p 75 -12.017 15.558 -9.250 1.00 0.00 N ATOM 0 H LYS p 75 -13.485 10.930 -3.547 1.00 0.00 H new ATOM 0 HA LYS p 75 -13.296 13.797 -4.033 1.00 0.00 H new ATOM 0 HB2 LYS p 75 -12.836 11.367 -5.445 1.00 0.00 H new ATOM 0 HB3 LYS p 75 -14.056 12.281 -6.310 1.00 0.00 H new ATOM 0 HG2 LYS p 75 -11.846 13.990 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS p 75 -11.284 12.651 -6.419 1.00 0.00 H new ATOM 0 HD2 LYS p 75 -12.956 13.234 -8.172 1.00 0.00 H new ATOM 0 HD3 LYS p 75 -13.515 14.575 -7.191 1.00 0.00 H new ATOM 0 HE2 LYS p 75 -11.240 15.586 -7.280 1.00 0.00 H new ATOM 0 HE3 LYS p 75 -10.682 14.245 -8.260 1.00 0.00 H new ATOM 0 HZ1 LYS p 75 -11.247 16.150 -9.621 1.00 0.00 H new ATOM 0 HZ2 LYS p 75 -12.293 14.859 -9.969 1.00 0.00 H new ATOM 0 HZ3 LYS p 75 -12.834 16.158 -9.019 1.00 0.00 H new ATOM 1249 N LYS p 76 -16.003 12.052 -3.849 1.00 0.00 N ATOM 1250 CA LYS p 76 -17.456 12.058 -3.774 1.00 0.00 C ATOM 1251 C LYS p 76 -17.853 12.710 -2.471 1.00 0.00 C ATOM 1252 O LYS p 76 -18.887 13.378 -2.378 1.00 0.00 O ATOM 1253 CB LYS p 76 -18.020 10.645 -3.851 1.00 0.00 C ATOM 1254 CG LYS p 76 -18.708 10.317 -5.167 1.00 0.00 C ATOM 1255 CD LYS p 76 -20.216 10.492 -5.071 1.00 0.00 C ATOM 1256 CE LYS p 76 -20.904 10.137 -6.381 1.00 0.00 C ATOM 1257 NZ LYS p 76 -22.385 10.232 -6.273 1.00 0.00 N ATOM 0 H LYS p 76 -15.573 11.212 -3.463 1.00 0.00 H new ATOM 0 HA LYS p 76 -17.862 12.614 -4.619 1.00 0.00 H new ATOM 0 HB2 LYS p 76 -17.210 9.934 -3.691 1.00 0.00 H new ATOM 0 HB3 LYS p 76 -18.732 10.506 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS p 76 -18.316 10.962 -5.953 1.00 0.00 H new ATOM 0 HG3 LYS p 76 -18.478 9.290 -5.452 1.00 0.00 H new ATOM 0 HD2 LYS p 76 -20.606 9.862 -4.272 1.00 0.00 H new ATOM 0 HD3 LYS p 76 -20.447 11.524 -4.805 1.00 0.00 H new ATOM 0 HE2 LYS p 76 -20.554 10.805 -7.168 1.00 0.00 H new ATOM 0 HE3 LYS p 76 -20.626 9.125 -6.675 1.00 0.00 H new ATOM 0 HZ1 LYS p 76 -22.816 9.983 -7.186 1.00 0.00 H new ATOM 0 HZ2 LYS p 76 -22.722 9.576 -5.540 1.00 0.00 H new ATOM 0 HZ3 LYS p 76 -22.653 11.204 -6.018 1.00 0.00 H new ATOM 1271 N LYS p 77 -17.000 12.498 -1.460 1.00 0.00 N ATOM 1272 CA LYS p 77 -17.192 13.102 -0.157 1.00 0.00 C ATOM 1273 C LYS p 77 -16.565 14.491 -0.125 1.00 0.00 C ATOM 1274 O LYS p 77 -16.882 15.302 0.748 1.00 0.00 O ATOM 1275 CB LYS p 77 -16.601 12.221 0.936 1.00 0.00 C ATOM 1276 CG LYS p 77 -17.602 11.263 1.555 1.00 0.00 C ATOM 1277 CD LYS p 77 -17.075 10.662 2.850 1.00 0.00 C ATOM 1278 CE LYS p 77 -18.087 9.722 3.490 1.00 0.00 C ATOM 1279 NZ LYS p 77 -19.225 10.457 4.111 1.00 0.00 N ATOM 0 H LYS p 77 -16.171 11.909 -1.531 1.00 0.00 H new ATOM 0 HA LYS p 77 -18.262 13.198 0.028 1.00 0.00 H new ATOM 0 HB2 LYS p 77 -15.772 11.648 0.520 1.00 0.00 H new ATOM 0 HB3 LYS p 77 -16.188 12.857 1.719 1.00 0.00 H new ATOM 0 HG2 LYS p 77 -18.536 11.789 1.751 1.00 0.00 H new ATOM 0 HG3 LYS p 77 -17.828 10.465 0.848 1.00 0.00 H new ATOM 0 HD2 LYS p 77 -16.151 10.119 2.649 1.00 0.00 H new ATOM 0 HD3 LYS p 77 -16.830 11.462 3.549 1.00 0.00 H new ATOM 0 HE2 LYS p 77 -18.469 9.035 2.735 1.00 0.00 H new ATOM 0 HE3 LYS p 77 -17.590 9.118 4.249 1.00 0.00 H new ATOM 0 HZ1 LYS p 77 -19.888 9.777 4.534 1.00 0.00 H new ATOM 0 HZ2 LYS p 77 -18.865 11.094 4.850 1.00 0.00 H new ATOM 0 HZ3 LYS p 77 -19.717 11.014 3.383 1.00 0.00 H new ATOM 1293 N LEU p 78 -15.663 14.751 -1.095 1.00 0.00 N ATOM 1294 CA LEU p 78 -14.997 16.056 -1.221 1.00 0.00 C ATOM 1295 C LEU p 78 -15.995 17.203 -1.382 1.00 0.00 C ATOM 1296 O LEU p 78 -16.043 18.128 -0.567 1.00 0.00 O ATOM 1297 CB LEU p 78 -14.062 16.032 -2.434 1.00 0.00 C ATOM 1298 CG LEU p 78 -12.569 16.148 -2.141 1.00 0.00 C ATOM 1299 CD1 LEU p 78 -11.781 15.842 -3.399 1.00 0.00 C ATOM 1300 CD2 LEU p 78 -12.233 17.537 -1.630 1.00 0.00 C ATOM 0 H LEU p 78 -15.382 14.071 -1.801 1.00 0.00 H new ATOM 0 HA LEU p 78 -14.436 16.229 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU p 78 -14.232 15.103 -2.979 1.00 0.00 H new ATOM 0 HB3 LEU p 78 -14.344 16.848 -3.099 1.00 0.00 H new ATOM 0 HG LEU p 78 -12.301 15.428 -1.367 1.00 0.00 H new ATOM 0 HD11 LEU p 78 -10.715 15.925 -3.190 1.00 0.00 H new ATOM 0 HD12 LEU p 78 -12.008 14.829 -3.733 1.00 0.00 H new ATOM 0 HD13 LEU p 78 -12.053 16.551 -4.181 1.00 0.00 H new ATOM 0 HD21 LEU p 78 -11.164 17.601 -1.426 1.00 0.00 H new ATOM 0 HD22 LEU p 78 -12.504 18.277 -2.383 1.00 0.00 H new ATOM 0 HD23 LEU p 78 -12.789 17.732 -0.713 1.00 0.00 H new ATOM 1312 N GLN p 79 -16.774 17.110 -2.449 1.00 0.00 N ATOM 1313 CA GLN p 79 -17.802 18.086 -2.785 1.00 0.00 C ATOM 1314 C GLN p 79 -19.158 17.704 -2.195 1.00 0.00 C ATOM 1315 O GLN p 79 -19.883 18.552 -1.670 1.00 0.00 O ATOM 1316 CB GLN p 79 -17.909 18.238 -4.313 1.00 0.00 C ATOM 1317 CG GLN p 79 -17.700 16.952 -5.115 1.00 0.00 C ATOM 1318 CD GLN p 79 -17.820 17.173 -6.611 1.00 0.00 C ATOM 1319 OE1 GLN p 79 -18.907 17.064 -7.180 1.00 0.00 O ATOM 1320 NE2 GLN p 79 -16.702 17.487 -7.255 1.00 0.00 N ATOM 0 H GLN p 79 -16.709 16.342 -3.117 1.00 0.00 H new ATOM 0 HA GLN p 79 -17.509 19.041 -2.348 1.00 0.00 H new ATOM 0 HB2 GLN p 79 -18.893 18.640 -4.553 1.00 0.00 H new ATOM 0 HB3 GLN p 79 -17.175 18.974 -4.641 1.00 0.00 H new ATOM 0 HG2 GLN p 79 -16.715 16.543 -4.889 1.00 0.00 H new ATOM 0 HG3 GLN p 79 -18.433 16.209 -4.801 1.00 0.00 H new ATOM 0 HE21 GLN p 79 -15.824 17.567 -6.743 1.00 0.00 H new ATOM 0 HE22 GLN p 79 -16.722 17.649 -8.262 1.00 0.00 H new ATOM 1329 N ALA p 80 -19.473 16.406 -2.293 1.00 0.00 N ATOM 1330 CA ALA p 80 -20.734 15.811 -1.792 1.00 0.00 C ATOM 1331 C ALA p 80 -21.971 16.410 -2.475 1.00 0.00 C ATOM 1332 O ALA p 80 -22.641 15.670 -3.227 1.00 0.00 O ATOM 1333 CB ALA p 80 -20.845 15.927 -0.268 1.00 0.00 C ATOM 1334 OXT ALA p 80 -22.254 17.609 -2.261 1.00 0.00 O ATOM 0 H ALA p 80 -18.854 15.723 -2.729 1.00 0.00 H new ATOM 0 HA ALA p 80 -20.701 14.752 -2.050 1.00 0.00 H new ATOM 0 HB1 ALA p 80 -21.782 15.480 0.064 1.00 0.00 H new ATOM 0 HB2 ALA p 80 -20.009 15.405 0.198 1.00 0.00 H new ATOM 0 HB3 ALA p 80 -20.823 16.978 0.019 1.00 0.00 H new