USER MOD reduce.3.24.130724 H: found=0, std=0, add=523, rem=0, adj=5 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 Set 1.1: p 20 LYS NZ :NH3+ 142:sc= -1.2 (180deg=0) USER MOD Set 1.2: p 27 LYS NZ :NH3+ 176:sc= -1.26 (180deg=0) 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= -0.177 K(o=-0.18,f=-1.2!) USER MOD Single : p 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : p 54 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0042) 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+ 178:sc= 0 (180deg=-0.00299) 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+ 179:sc= 0 (180deg=-0.0024) USER MOD Single : p 71 ASN : amide:sc= 0 K(o=0,f=-2.1!) 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 -5.630 21.184 5.099 1.00 0.00 N ATOM 38 CA ALA p 3 -6.104 20.296 6.163 1.00 0.00 C ATOM 39 C ALA p 3 -6.479 18.925 5.629 1.00 0.00 C ATOM 40 O ALA p 3 -6.160 17.903 6.229 1.00 0.00 O ATOM 41 CB ALA p 3 -7.278 20.932 6.900 1.00 0.00 C ATOM 0 HA ALA p 3 -5.284 20.154 6.867 1.00 0.00 H new ATOM 0 HB1 ALA p 3 -7.620 20.261 7.688 1.00 0.00 H new ATOM 0 HB2 ALA p 3 -6.962 21.877 7.341 1.00 0.00 H new ATOM 0 HB3 ALA p 3 -8.093 21.113 6.199 1.00 0.00 H new ATOM 47 N LEU p 4 -7.197 18.953 4.515 1.00 0.00 N ATOM 48 CA LEU p 4 -7.688 17.794 3.815 1.00 0.00 C ATOM 49 C LEU p 4 -6.723 17.426 2.703 1.00 0.00 C ATOM 50 O LEU p 4 -6.212 16.315 2.639 1.00 0.00 O ATOM 51 CB LEU p 4 -9.068 18.140 3.250 1.00 0.00 C ATOM 52 CG LEU p 4 -10.018 16.981 2.987 1.00 0.00 C ATOM 53 CD1 LEU p 4 -11.408 17.541 2.821 1.00 0.00 C ATOM 54 CD2 LEU p 4 -9.604 16.213 1.743 1.00 0.00 C ATOM 0 H LEU p 4 -7.460 19.828 4.061 1.00 0.00 H new ATOM 0 HA LEU p 4 -7.770 16.937 4.484 1.00 0.00 H new ATOM 0 HB2 LEU p 4 -9.555 18.826 3.943 1.00 0.00 H new ATOM 0 HB3 LEU p 4 -8.925 18.680 2.314 1.00 0.00 H new ATOM 0 HG LEU p 4 -9.990 16.285 3.825 1.00 0.00 H new ATOM 0 HD11 LEU p 4 -12.108 16.727 2.631 1.00 0.00 H new ATOM 0 HD12 LEU p 4 -11.700 18.066 3.731 1.00 0.00 H new ATOM 0 HD13 LEU p 4 -11.423 18.235 1.981 1.00 0.00 H new ATOM 0 HD21 LEU p 4 -10.298 15.389 1.576 1.00 0.00 H new ATOM 0 HD22 LEU p 4 -9.619 16.881 0.881 1.00 0.00 H new ATOM 0 HD23 LEU p 4 -8.597 15.817 1.878 1.00 0.00 H new ATOM 66 N GLU p 5 -6.514 18.415 1.830 1.00 0.00 N ATOM 67 CA GLU p 5 -5.626 18.323 0.655 1.00 0.00 C ATOM 68 C GLU p 5 -4.201 17.964 1.037 1.00 0.00 C ATOM 69 O GLU p 5 -3.499 17.310 0.271 1.00 0.00 O ATOM 70 CB GLU p 5 -5.605 19.643 -0.122 1.00 0.00 C ATOM 71 CG GLU p 5 -6.928 20.391 -0.108 1.00 0.00 C ATOM 72 CD GLU p 5 -7.434 20.719 -1.499 1.00 0.00 C ATOM 73 OE1 GLU p 5 -7.089 21.802 -2.017 1.00 0.00 O ATOM 74 OE2 GLU p 5 -8.176 19.893 -2.071 1.00 0.00 O ATOM 0 H GLU p 5 -6.965 19.325 1.918 1.00 0.00 H new ATOM 0 HA GLU p 5 -6.031 17.528 0.030 1.00 0.00 H new ATOM 0 HB2 GLU p 5 -4.831 20.287 0.297 1.00 0.00 H new ATOM 0 HB3 GLU p 5 -5.326 19.440 -1.156 1.00 0.00 H new ATOM 0 HG2 GLU p 5 -7.674 19.790 0.412 1.00 0.00 H new ATOM 0 HG3 GLU p 5 -6.811 21.315 0.458 1.00 0.00 H new ATOM 81 N LYS p 6 -3.798 18.416 2.221 1.00 0.00 N ATOM 82 CA LYS p 6 -2.462 18.143 2.756 1.00 0.00 C ATOM 83 C LYS p 6 -2.496 16.898 3.629 1.00 0.00 C ATOM 84 O LYS p 6 -1.456 16.385 4.025 1.00 0.00 O ATOM 85 CB LYS p 6 -1.899 19.329 3.533 1.00 0.00 C ATOM 86 CG LYS p 6 -1.305 20.427 2.656 1.00 0.00 C ATOM 87 CD LYS p 6 0.130 20.115 2.235 1.00 0.00 C ATOM 88 CE LYS p 6 0.687 21.181 1.300 1.00 0.00 C ATOM 89 NZ LYS p 6 1.028 22.439 2.022 1.00 0.00 N ATOM 0 H LYS p 6 -4.384 18.980 2.837 1.00 0.00 H new ATOM 0 HA LYS p 6 -1.796 17.972 1.910 1.00 0.00 H new ATOM 0 HB2 LYS p 6 -2.693 19.758 4.145 1.00 0.00 H new ATOM 0 HB3 LYS p 6 -1.129 18.969 4.216 1.00 0.00 H new ATOM 0 HG2 LYS p 6 -1.923 20.554 1.767 1.00 0.00 H new ATOM 0 HG3 LYS p 6 -1.326 21.373 3.197 1.00 0.00 H new ATOM 0 HD2 LYS p 6 0.761 20.042 3.121 1.00 0.00 H new ATOM 0 HD3 LYS p 6 0.161 19.144 1.740 1.00 0.00 H new ATOM 0 HE2 LYS p 6 1.577 20.797 0.803 1.00 0.00 H new ATOM 0 HE3 LYS p 6 -0.045 21.398 0.522 1.00 0.00 H new ATOM 0 HZ1 LYS p 6 1.403 23.136 1.347 1.00 0.00 H new ATOM 0 HZ2 LYS p 6 0.174 22.821 2.476 1.00 0.00 H new ATOM 0 HZ3 LYS p 6 1.745 22.239 2.748 1.00 0.00 H new ATOM 103 N GLU p 7 -3.722 16.453 3.935 1.00 0.00 N ATOM 104 CA GLU p 7 -3.984 15.231 4.685 1.00 0.00 C ATOM 105 C GLU p 7 -4.096 14.114 3.650 1.00 0.00 C ATOM 106 O GLU p 7 -3.912 12.935 3.935 1.00 0.00 O ATOM 107 CB GLU p 7 -5.278 15.402 5.485 1.00 0.00 C ATOM 108 CG GLU p 7 -6.094 14.137 5.694 1.00 0.00 C ATOM 109 CD GLU p 7 -6.235 13.759 7.156 1.00 0.00 C ATOM 110 OE1 GLU p 7 -5.371 13.014 7.663 1.00 0.00 O ATOM 111 OE2 GLU p 7 -7.212 14.207 7.793 1.00 0.00 O ATOM 0 H GLU p 7 -4.571 16.946 3.660 1.00 0.00 H new ATOM 0 HA GLU p 7 -3.195 14.998 5.400 1.00 0.00 H new ATOM 0 HB2 GLU p 7 -5.028 15.817 6.461 1.00 0.00 H new ATOM 0 HB3 GLU p 7 -5.903 16.136 4.977 1.00 0.00 H new ATOM 0 HG2 GLU p 7 -7.085 14.275 5.263 1.00 0.00 H new ATOM 0 HG3 GLU p 7 -5.624 13.314 5.155 1.00 0.00 H new ATOM 118 N LEU p 8 -4.430 14.583 2.450 1.00 0.00 N ATOM 119 CA LEU p 8 -4.572 13.807 1.239 1.00 0.00 C ATOM 120 C LEU p 8 -3.231 13.862 0.509 1.00 0.00 C ATOM 121 O LEU p 8 -2.931 13.025 -0.339 1.00 0.00 O ATOM 122 CB LEU p 8 -5.722 14.384 0.378 1.00 0.00 C ATOM 123 CG LEU p 8 -6.098 13.638 -0.923 1.00 0.00 C ATOM 124 CD1 LEU p 8 -5.399 14.274 -2.110 1.00 0.00 C ATOM 125 CD2 LEU p 8 -5.757 12.158 -0.836 1.00 0.00 C ATOM 0 H LEU p 8 -4.618 15.574 2.297 1.00 0.00 H new ATOM 0 HA LEU p 8 -4.828 12.770 1.454 1.00 0.00 H new ATOM 0 HB2 LEU p 8 -6.614 14.436 1.003 1.00 0.00 H new ATOM 0 HB3 LEU p 8 -5.459 15.408 0.112 1.00 0.00 H new ATOM 0 HG LEU p 8 -7.176 13.721 -1.058 1.00 0.00 H new ATOM 0 HD11 LEU p 8 -5.671 13.741 -3.021 1.00 0.00 H new ATOM 0 HD12 LEU p 8 -5.704 15.317 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU p 8 -4.320 14.222 -1.967 1.00 0.00 H new ATOM 0 HD21 LEU p 8 -6.035 11.665 -1.768 1.00 0.00 H new ATOM 0 HD22 LEU p 8 -4.686 12.041 -0.669 1.00 0.00 H new ATOM 0 HD23 LEU p 8 -6.305 11.706 -0.009 1.00 0.00 H new ATOM 137 N ALA p 9 -2.460 14.897 0.868 1.00 0.00 N ATOM 138 CA ALA p 9 -1.099 15.106 0.371 1.00 0.00 C ATOM 139 C ALA p 9 -0.173 14.413 1.353 1.00 0.00 C ATOM 140 O ALA p 9 0.988 14.114 1.058 1.00 0.00 O ATOM 141 CB ALA p 9 -0.729 16.575 0.228 1.00 0.00 C ATOM 0 H ALA p 9 -2.770 15.619 1.519 1.00 0.00 H new ATOM 0 HA ALA p 9 -1.013 14.694 -0.634 1.00 0.00 H new ATOM 0 HB1 ALA p 9 0.292 16.658 -0.144 1.00 0.00 H new ATOM 0 HB2 ALA p 9 -1.411 17.056 -0.473 1.00 0.00 H new ATOM 0 HB3 ALA p 9 -0.802 17.065 1.199 1.00 0.00 H new ATOM 147 N GLN p 10 -0.749 14.174 2.543 1.00 0.00 N ATOM 148 CA GLN p 10 -0.117 13.452 3.620 1.00 0.00 C ATOM 149 C GLN p 10 -0.516 12.001 3.437 1.00 0.00 C ATOM 150 O GLN p 10 0.214 11.103 3.808 1.00 0.00 O ATOM 151 CB GLN p 10 -0.575 14.012 4.969 1.00 0.00 C ATOM 152 CG GLN p 10 -0.636 13.012 6.112 1.00 0.00 C ATOM 153 CD GLN p 10 0.390 13.289 7.193 1.00 0.00 C ATOM 154 OE1 GLN p 10 1.514 12.791 7.139 1.00 0.00 O ATOM 155 NE2 GLN p 10 0.006 14.085 8.183 1.00 0.00 N ATOM 0 H GLN p 10 -1.691 14.492 2.772 1.00 0.00 H new ATOM 0 HA GLN p 10 0.968 13.550 3.605 1.00 0.00 H new ATOM 0 HB2 GLN p 10 0.099 14.820 5.254 1.00 0.00 H new ATOM 0 HB3 GLN p 10 -1.564 14.451 4.842 1.00 0.00 H new ATOM 0 HG2 GLN p 10 -1.633 13.030 6.551 1.00 0.00 H new ATOM 0 HG3 GLN p 10 -0.480 12.008 5.718 1.00 0.00 H new ATOM 0 HE21 GLN p 10 -0.936 14.476 8.187 1.00 0.00 H new ATOM 0 HE22 GLN p 10 0.653 14.306 8.940 1.00 0.00 H new ATOM 164 N ASN p 11 -1.708 11.841 2.836 1.00 0.00 N ATOM 165 CA ASN p 11 -2.291 10.543 2.476 1.00 0.00 C ATOM 166 C ASN p 11 -1.679 10.135 1.157 1.00 0.00 C ATOM 167 O ASN p 11 -1.757 8.982 0.747 1.00 0.00 O ATOM 168 CB ASN p 11 -3.818 10.598 2.348 1.00 0.00 C ATOM 169 CG ASN p 11 -4.495 9.265 2.645 1.00 0.00 C ATOM 170 OD1 ASN p 11 -4.053 8.499 3.503 1.00 0.00 O ATOM 171 ND2 ASN p 11 -5.579 8.986 1.928 1.00 0.00 N ATOM 0 H ASN p 11 -2.303 12.630 2.583 1.00 0.00 H new ATOM 0 HA ASN p 11 -2.077 9.822 3.265 1.00 0.00 H new ATOM 0 HB2 ASN p 11 -4.206 11.355 3.030 1.00 0.00 H new ATOM 0 HB3 ASN p 11 -4.080 10.914 1.338 1.00 0.00 H new ATOM 0 HD21 ASN p 11 -6.078 8.109 2.079 1.00 0.00 H new ATOM 0 HD22 ASN p 11 -5.911 9.648 1.227 1.00 0.00 H new ATOM 178 N GLU p 12 -1.106 11.155 0.497 1.00 0.00 N ATOM 179 CA GLU p 12 -0.365 11.034 -0.719 1.00 0.00 C ATOM 180 C GLU p 12 1.038 10.651 -0.297 1.00 0.00 C ATOM 181 O GLU p 12 1.786 9.983 -1.002 1.00 0.00 O ATOM 182 CB GLU p 12 -0.354 12.390 -1.368 1.00 0.00 C ATOM 183 CG GLU p 12 0.416 12.446 -2.641 1.00 0.00 C ATOM 184 CD GLU p 12 -0.424 12.832 -3.841 1.00 0.00 C ATOM 185 OE1 GLU p 12 -0.980 11.924 -4.495 1.00 0.00 O ATOM 186 OE2 GLU p 12 -0.528 14.043 -4.128 1.00 0.00 O ATOM 0 H GLU p 12 -1.163 12.117 0.830 1.00 0.00 H new ATOM 0 HA GLU p 12 -0.779 10.303 -1.414 1.00 0.00 H new ATOM 0 HB2 GLU p 12 -1.382 12.696 -1.563 1.00 0.00 H new ATOM 0 HB3 GLU p 12 0.067 13.113 -0.669 1.00 0.00 H new ATOM 0 HG2 GLU p 12 1.230 13.163 -2.532 1.00 0.00 H new ATOM 0 HG3 GLU p 12 0.871 11.472 -2.824 1.00 0.00 H new ATOM 193 N TRP p 13 1.331 11.178 0.887 1.00 0.00 N ATOM 194 CA TRP p 13 2.576 10.956 1.616 1.00 0.00 C ATOM 195 C TRP p 13 2.484 9.631 2.378 1.00 0.00 C ATOM 196 O TRP p 13 3.501 9.039 2.730 1.00 0.00 O ATOM 197 CB TRP p 13 2.873 12.110 2.578 1.00 0.00 C ATOM 198 CG TRP p 13 4.336 12.279 2.882 1.00 0.00 C ATOM 199 CD1 TRP p 13 5.223 13.067 2.206 1.00 0.00 C ATOM 200 CD2 TRP p 13 5.082 11.646 3.934 1.00 0.00 C ATOM 201 NE1 TRP p 13 6.472 12.965 2.770 1.00 0.00 N ATOM 202 CE2 TRP p 13 6.411 12.100 3.832 1.00 0.00 C ATOM 203 CE3 TRP p 13 4.759 10.741 4.955 1.00 0.00 C ATOM 204 CZ2 TRP p 13 7.412 11.683 4.705 1.00 0.00 C ATOM 205 CZ3 TRP p 13 5.753 10.329 5.820 1.00 0.00 C ATOM 206 CH2 TRP p 13 7.066 10.799 5.691 1.00 0.00 C ATOM 0 H TRP p 13 0.686 11.793 1.383 1.00 0.00 H new ATOM 0 HA TRP p 13 3.397 10.910 0.901 1.00 0.00 H new ATOM 0 HB2 TRP p 13 2.490 13.036 2.150 1.00 0.00 H new ATOM 0 HB3 TRP p 13 2.334 11.943 3.510 1.00 0.00 H new ATOM 0 HD1 TRP p 13 4.978 13.681 1.352 1.00 0.00 H new ATOM 0 HE1 TRP p 13 7.308 13.453 2.450 1.00 0.00 H new ATOM 0 HE3 TRP p 13 3.750 10.372 5.063 1.00 0.00 H new ATOM 0 HZ2 TRP p 13 8.425 12.044 4.608 1.00 0.00 H new ATOM 0 HZ3 TRP p 13 5.514 9.632 6.610 1.00 0.00 H new ATOM 0 HH2 TRP p 13 7.821 10.457 6.384 1.00 0.00 H new ATOM 217 N GLU p 14 1.231 9.210 2.640 1.00 0.00 N ATOM 218 CA GLU p 14 0.929 7.911 3.286 1.00 0.00 C ATOM 219 C GLU p 14 0.776 6.927 2.172 1.00 0.00 C ATOM 220 O GLU p 14 0.825 5.714 2.357 1.00 0.00 O ATOM 221 CB GLU p 14 -0.349 7.911 4.119 1.00 0.00 C ATOM 222 CG GLU p 14 -0.391 9.028 5.121 1.00 0.00 C ATOM 223 CD GLU p 14 -0.797 8.574 6.509 1.00 0.00 C ATOM 224 OE1 GLU p 14 0.099 8.212 7.301 1.00 0.00 O ATOM 225 OE2 GLU p 14 -2.010 8.581 6.806 1.00 0.00 O ATOM 0 H GLU p 14 0.400 9.756 2.412 1.00 0.00 H new ATOM 0 HA GLU p 14 1.734 7.673 3.981 1.00 0.00 H new ATOM 0 HB2 GLU p 14 -1.210 7.992 3.455 1.00 0.00 H new ATOM 0 HB3 GLU p 14 -0.437 6.958 4.640 1.00 0.00 H new ATOM 0 HG2 GLU p 14 0.591 9.497 5.173 1.00 0.00 H new ATOM 0 HG3 GLU p 14 -1.090 9.790 4.776 1.00 0.00 H new ATOM 232 N LEU p 15 0.518 7.532 1.015 1.00 0.00 N ATOM 233 CA LEU p 15 0.419 6.857 -0.262 1.00 0.00 C ATOM 234 C LEU p 15 1.840 6.615 -0.735 1.00 0.00 C ATOM 235 O LEU p 15 2.155 5.596 -1.325 1.00 0.00 O ATOM 236 CB LEU p 15 -0.348 7.730 -1.261 1.00 0.00 C ATOM 237 CG LEU p 15 -0.090 7.474 -2.745 1.00 0.00 C ATOM 238 CD1 LEU p 15 -0.552 6.087 -3.114 1.00 0.00 C ATOM 239 CD2 LEU p 15 -0.779 8.535 -3.577 1.00 0.00 C ATOM 0 H LEU p 15 0.368 8.539 0.946 1.00 0.00 H new ATOM 0 HA LEU p 15 -0.123 5.915 -0.174 1.00 0.00 H new ATOM 0 HB2 LEU p 15 -1.414 7.601 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU p 15 -0.112 8.773 -1.051 1.00 0.00 H new ATOM 0 HG LEU p 15 0.979 7.533 -2.949 1.00 0.00 H new ATOM 0 HD11 LEU p 15 -0.365 5.911 -4.173 1.00 0.00 H new ATOM 0 HD12 LEU p 15 -0.006 5.352 -2.522 1.00 0.00 H new ATOM 0 HD13 LEU p 15 -1.619 5.994 -2.913 1.00 0.00 H new ATOM 0 HD21 LEU p 15 -0.591 8.347 -4.634 1.00 0.00 H new ATOM 0 HD22 LEU p 15 -1.852 8.506 -3.388 1.00 0.00 H new ATOM 0 HD23 LEU p 15 -0.390 9.517 -3.309 1.00 0.00 H new ATOM 251 N GLN p 16 2.660 7.621 -0.434 1.00 0.00 N ATOM 252 CA GLN p 16 4.072 7.666 -0.677 1.00 0.00 C ATOM 253 C GLN p 16 4.719 6.737 0.315 1.00 0.00 C ATOM 254 O GLN p 16 5.754 6.144 0.063 1.00 0.00 O ATOM 255 CB GLN p 16 4.499 9.084 -0.412 1.00 0.00 C ATOM 256 CG GLN p 16 5.930 9.348 -0.709 1.00 0.00 C ATOM 257 CD GLN p 16 6.144 10.344 -1.831 1.00 0.00 C ATOM 258 OE1 GLN p 16 6.233 11.550 -1.599 1.00 0.00 O ATOM 259 NE2 GLN p 16 6.226 9.843 -3.058 1.00 0.00 N ATOM 0 H GLN p 16 2.319 8.472 0.013 1.00 0.00 H new ATOM 0 HA GLN p 16 4.346 7.370 -1.690 1.00 0.00 H new ATOM 0 HB2 GLN p 16 3.884 9.756 -1.011 1.00 0.00 H new ATOM 0 HB3 GLN p 16 4.305 9.322 0.634 1.00 0.00 H new ATOM 0 HG2 GLN p 16 6.417 9.719 0.193 1.00 0.00 H new ATOM 0 HG3 GLN p 16 6.417 8.409 -0.971 1.00 0.00 H new ATOM 0 HE21 GLN p 16 6.147 8.837 -3.204 1.00 0.00 H new ATOM 0 HE22 GLN p 16 6.368 10.464 -3.854 1.00 0.00 H new ATOM 268 N ALA p 17 4.072 6.729 1.475 1.00 0.00 N ATOM 269 CA ALA p 17 4.403 5.856 2.597 1.00 0.00 C ATOM 270 C ALA p 17 3.765 4.506 2.335 1.00 0.00 C ATOM 271 O ALA p 17 4.080 3.527 2.998 1.00 0.00 O ATOM 272 CB ALA p 17 3.949 6.420 3.935 1.00 0.00 C ATOM 0 H ALA p 17 3.282 7.345 1.667 1.00 0.00 H new ATOM 0 HA ALA p 17 5.487 5.766 2.668 1.00 0.00 H new ATOM 0 HB1 ALA p 17 4.222 5.729 4.733 1.00 0.00 H new ATOM 0 HB2 ALA p 17 4.432 7.382 4.107 1.00 0.00 H new ATOM 0 HB3 ALA p 17 2.867 6.554 3.925 1.00 0.00 H new ATOM 278 N LEU p 18 2.813 4.513 1.376 1.00 0.00 N ATOM 279 CA LEU p 18 2.150 3.310 0.886 1.00 0.00 C ATOM 280 C LEU p 18 3.003 2.782 -0.264 1.00 0.00 C ATOM 281 O LEU p 18 2.987 1.597 -0.587 1.00 0.00 O ATOM 282 CB LEU p 18 0.711 3.608 0.412 1.00 0.00 C ATOM 283 CG LEU p 18 -0.157 2.416 -0.041 1.00 0.00 C ATOM 284 CD1 LEU p 18 -0.065 2.261 -1.548 1.00 0.00 C ATOM 285 CD2 LEU p 18 0.265 1.131 0.653 1.00 0.00 C ATOM 0 H LEU p 18 2.489 5.368 0.924 1.00 0.00 H new ATOM 0 HA LEU p 18 2.060 2.571 1.683 1.00 0.00 H new ATOM 0 HB2 LEU p 18 0.189 4.114 1.224 1.00 0.00 H new ATOM 0 HB3 LEU p 18 0.770 4.313 -0.417 1.00 0.00 H new ATOM 0 HG LEU p 18 -1.191 2.617 0.238 1.00 0.00 H new ATOM 0 HD11 LEU p 18 -0.679 1.418 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU p 18 -0.421 3.171 -2.030 1.00 0.00 H new ATOM 0 HD13 LEU p 18 0.972 2.082 -1.833 1.00 0.00 H new ATOM 0 HD21 LEU p 18 -0.366 0.310 0.313 1.00 0.00 H new ATOM 0 HD22 LEU p 18 1.306 0.913 0.413 1.00 0.00 H new ATOM 0 HD23 LEU p 18 0.158 1.248 1.731 1.00 0.00 H new ATOM 297 N GLU p 19 3.724 3.730 -0.871 1.00 0.00 N ATOM 298 CA GLU p 19 4.687 3.460 -1.955 1.00 0.00 C ATOM 299 C GLU p 19 5.992 3.117 -1.296 1.00 0.00 C ATOM 300 O GLU p 19 6.823 2.400 -1.841 1.00 0.00 O ATOM 301 CB GLU p 19 4.907 4.659 -2.877 1.00 0.00 C ATOM 302 CG GLU p 19 3.634 5.191 -3.474 1.00 0.00 C ATOM 303 CD GLU p 19 3.646 5.210 -4.990 1.00 0.00 C ATOM 304 OE1 GLU p 19 3.239 4.199 -5.600 1.00 0.00 O ATOM 305 OE2 GLU p 19 4.063 6.237 -5.566 1.00 0.00 O ATOM 0 H GLU p 19 3.658 4.718 -0.625 1.00 0.00 H new ATOM 0 HA GLU p 19 4.295 2.655 -2.576 1.00 0.00 H new ATOM 0 HB2 GLU p 19 5.398 5.455 -2.316 1.00 0.00 H new ATOM 0 HB3 GLU p 19 5.585 4.371 -3.681 1.00 0.00 H new ATOM 0 HG2 GLU p 19 2.798 4.582 -3.132 1.00 0.00 H new ATOM 0 HG3 GLU p 19 3.463 6.203 -3.106 1.00 0.00 H new ATOM 312 N LYS p 20 6.143 3.727 -0.124 1.00 0.00 N ATOM 313 CA LYS p 20 7.280 3.512 0.771 1.00 0.00 C ATOM 314 C LYS p 20 7.006 2.283 1.626 1.00 0.00 C ATOM 315 O LYS p 20 7.914 1.712 2.226 1.00 0.00 O ATOM 316 CB LYS p 20 7.517 4.727 1.656 1.00 0.00 C ATOM 317 CG LYS p 20 8.905 5.327 1.533 1.00 0.00 C ATOM 318 CD LYS p 20 9.730 5.093 2.789 1.00 0.00 C ATOM 319 CE LYS p 20 11.108 5.726 2.677 1.00 0.00 C ATOM 320 NZ LYS p 20 11.912 5.530 3.915 1.00 0.00 N ATOM 0 H LYS p 20 5.466 4.398 0.239 1.00 0.00 H new ATOM 0 HA LYS p 20 8.179 3.357 0.175 1.00 0.00 H new ATOM 0 HB2 LYS p 20 6.780 5.491 1.409 1.00 0.00 H new ATOM 0 HB3 LYS p 20 7.347 4.444 2.695 1.00 0.00 H new ATOM 0 HG2 LYS p 20 9.416 4.890 0.675 1.00 0.00 H new ATOM 0 HG3 LYS p 20 8.824 6.398 1.345 1.00 0.00 H new ATOM 0 HD2 LYS p 20 9.207 5.507 3.651 1.00 0.00 H new ATOM 0 HD3 LYS p 20 9.834 4.022 2.963 1.00 0.00 H new ATOM 0 HE2 LYS p 20 11.638 5.294 1.828 1.00 0.00 H new ATOM 0 HE3 LYS p 20 11.002 6.792 2.478 1.00 0.00 H new ATOM 0 HZ1 LYS p 20 12.905 5.356 3.660 1.00 0.00 H new ATOM 0 HZ2 LYS p 20 11.851 6.383 4.507 1.00 0.00 H new ATOM 0 HZ3 LYS p 20 11.542 4.714 4.444 1.00 0.00 H new ATOM 334 N GLU p 21 5.712 1.920 1.677 1.00 0.00 N ATOM 335 CA GLU p 21 5.227 0.729 2.345 1.00 0.00 C ATOM 336 C GLU p 21 5.326 -0.357 1.297 1.00 0.00 C ATOM 337 O GLU p 21 5.539 -1.537 1.589 1.00 0.00 O ATOM 338 CB GLU p 21 3.791 0.934 2.839 1.00 0.00 C ATOM 339 CG GLU p 21 2.922 -0.311 2.860 1.00 0.00 C ATOM 340 CD GLU p 21 2.603 -0.784 4.265 1.00 0.00 C ATOM 341 OE1 GLU p 21 3.412 -1.550 4.831 1.00 0.00 O ATOM 342 OE2 GLU p 21 1.545 -0.389 4.799 1.00 0.00 O ATOM 0 H GLU p 21 4.969 2.467 1.242 1.00 0.00 H new ATOM 0 HA GLU p 21 5.802 0.475 3.235 1.00 0.00 H new ATOM 0 HB2 GLU p 21 3.828 1.347 3.847 1.00 0.00 H new ATOM 0 HB3 GLU p 21 3.311 1.680 2.206 1.00 0.00 H new ATOM 0 HG2 GLU p 21 1.991 -0.107 2.330 1.00 0.00 H new ATOM 0 HG3 GLU p 21 3.428 -1.110 2.319 1.00 0.00 H new ATOM 349 N LEU p 22 5.152 0.111 0.052 1.00 0.00 N ATOM 350 CA LEU p 22 5.312 -0.707 -1.131 1.00 0.00 C ATOM 351 C LEU p 22 6.805 -0.925 -1.292 1.00 0.00 C ATOM 352 O LEU p 22 7.271 -2.023 -1.603 1.00 0.00 O ATOM 353 CB LEU p 22 4.749 0.046 -2.337 1.00 0.00 C ATOM 354 CG LEU p 22 4.403 -0.752 -3.594 1.00 0.00 C ATOM 355 CD1 LEU p 22 3.799 0.204 -4.592 1.00 0.00 C ATOM 356 CD2 LEU p 22 5.631 -1.420 -4.195 1.00 0.00 C ATOM 0 H LEU p 22 4.894 1.077 -0.150 1.00 0.00 H new ATOM 0 HA LEU p 22 4.786 -1.658 -1.051 1.00 0.00 H new ATOM 0 HB2 LEU p 22 3.846 0.564 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU p 22 5.472 0.811 -2.618 1.00 0.00 H new ATOM 0 HG LEU p 22 3.702 -1.546 -3.335 1.00 0.00 H new ATOM 0 HD11 LEU p 22 3.540 -0.336 -5.503 1.00 0.00 H new ATOM 0 HD12 LEU p 22 2.900 0.652 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU p 22 4.519 0.988 -4.827 1.00 0.00 H new ATOM 0 HD21 LEU p 22 5.343 -1.977 -5.086 1.00 0.00 H new ATOM 0 HD22 LEU p 22 6.364 -0.659 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU p 22 6.067 -2.103 -3.466 1.00 0.00 H new ATOM 368 N ALA p 23 7.532 0.177 -1.057 1.00 0.00 N ATOM 369 CA ALA p 23 9.000 0.181 -1.090 1.00 0.00 C ATOM 370 C ALA p 23 9.564 -0.495 0.160 1.00 0.00 C ATOM 371 O ALA p 23 10.744 -0.825 0.209 1.00 0.00 O ATOM 372 CB ALA p 23 9.558 1.592 -1.224 1.00 0.00 C ATOM 0 H ALA p 23 7.121 1.085 -0.840 1.00 0.00 H new ATOM 0 HA ALA p 23 9.310 -0.382 -1.970 1.00 0.00 H new ATOM 0 HB1 ALA p 23 10.647 1.552 -1.245 1.00 0.00 H new ATOM 0 HB2 ALA p 23 9.194 2.041 -2.148 1.00 0.00 H new ATOM 0 HB3 ALA p 23 9.233 2.194 -0.375 1.00 0.00 H new ATOM 378 N GLN p 24 8.681 -0.698 1.158 1.00 0.00 N ATOM 379 CA GLN p 24 8.998 -1.344 2.410 1.00 0.00 C ATOM 380 C GLN p 24 9.027 -2.862 2.211 1.00 0.00 C ATOM 381 O GLN p 24 9.727 -3.577 2.908 1.00 0.00 O ATOM 382 CB GLN p 24 7.931 -0.949 3.424 1.00 0.00 C ATOM 383 CG GLN p 24 7.906 -1.799 4.662 1.00 0.00 C ATOM 384 CD GLN p 24 7.962 -0.993 5.945 1.00 0.00 C ATOM 385 OE1 GLN p 24 6.932 -0.609 6.496 1.00 0.00 O ATOM 386 NE2 GLN p 24 9.172 -0.732 6.426 1.00 0.00 N ATOM 0 H GLN p 24 7.707 -0.403 1.096 1.00 0.00 H new ATOM 0 HA GLN p 24 9.979 -1.034 2.771 1.00 0.00 H new ATOM 0 HB2 GLN p 24 8.090 0.090 3.714 1.00 0.00 H new ATOM 0 HB3 GLN p 24 6.954 -1.000 2.943 1.00 0.00 H new ATOM 0 HG2 GLN p 24 6.999 -2.404 4.661 1.00 0.00 H new ATOM 0 HG3 GLN p 24 8.749 -2.489 4.638 1.00 0.00 H new ATOM 0 HE21 GLN p 24 10.000 -1.071 5.936 1.00 0.00 H new ATOM 0 HE22 GLN p 24 9.274 -0.193 7.286 1.00 0.00 H new ATOM 395 N LEU p 25 8.248 -3.289 1.220 1.00 0.00 N ATOM 396 CA LEU p 25 8.086 -4.678 0.800 1.00 0.00 C ATOM 397 C LEU p 25 9.302 -5.089 0.027 1.00 0.00 C ATOM 398 O LEU p 25 9.735 -6.222 0.070 1.00 0.00 O ATOM 399 CB LEU p 25 6.836 -4.798 -0.097 1.00 0.00 C ATOM 400 CG LEU p 25 5.709 -5.678 0.438 1.00 0.00 C ATOM 401 CD1 LEU p 25 6.203 -7.103 0.587 1.00 0.00 C ATOM 402 CD2 LEU p 25 5.199 -5.121 1.757 1.00 0.00 C ATOM 0 H LEU p 25 7.686 -2.646 0.662 1.00 0.00 H new ATOM 0 HA LEU p 25 7.965 -5.323 1.671 1.00 0.00 H new ATOM 0 HB2 LEU p 25 6.439 -3.797 -0.268 1.00 0.00 H new ATOM 0 HB3 LEU p 25 7.145 -5.188 -1.067 1.00 0.00 H new ATOM 0 HG LEU p 25 4.876 -5.681 -0.266 1.00 0.00 H new ATOM 0 HD11 LEU p 25 5.397 -7.729 0.969 1.00 0.00 H new ATOM 0 HD12 LEU p 25 6.526 -7.479 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU p 25 7.042 -7.126 1.283 1.00 0.00 H new ATOM 0 HD21 LEU p 25 4.395 -5.754 2.133 1.00 0.00 H new ATOM 0 HD22 LEU p 25 6.013 -5.099 2.482 1.00 0.00 H new ATOM 0 HD23 LEU p 25 4.823 -4.110 1.604 1.00 0.00 H new ATOM 414 N GLU p 26 9.780 -4.094 -0.692 1.00 0.00 N ATOM 415 CA GLU p 26 10.988 -4.112 -1.492 1.00 0.00 C ATOM 416 C GLU p 26 12.133 -3.840 -0.548 1.00 0.00 C ATOM 417 O GLU p 26 13.295 -4.068 -0.837 1.00 0.00 O ATOM 418 CB GLU p 26 10.912 -3.037 -2.566 1.00 0.00 C ATOM 419 CG GLU p 26 9.579 -3.012 -3.287 1.00 0.00 C ATOM 420 CD GLU p 26 9.722 -2.994 -4.797 1.00 0.00 C ATOM 421 OE1 GLU p 26 9.782 -4.085 -5.400 1.00 0.00 O ATOM 422 OE2 GLU p 26 9.770 -1.889 -5.375 1.00 0.00 O ATOM 0 H GLU p 26 9.304 -3.193 -0.736 1.00 0.00 H new ATOM 0 HA GLU p 26 11.121 -5.070 -1.995 1.00 0.00 H new ATOM 0 HB2 GLU p 26 11.090 -2.063 -2.110 1.00 0.00 H new ATOM 0 HB3 GLU p 26 11.708 -3.200 -3.292 1.00 0.00 H new ATOM 0 HG2 GLU p 26 8.997 -3.885 -2.993 1.00 0.00 H new ATOM 0 HG3 GLU p 26 9.017 -2.133 -2.970 1.00 0.00 H new ATOM 429 N LYS p 27 11.753 -3.258 0.576 1.00 0.00 N ATOM 430 CA LYS p 27 12.689 -3.039 1.685 1.00 0.00 C ATOM 431 C LYS p 27 12.774 -4.347 2.451 1.00 0.00 C ATOM 432 O LYS p 27 13.748 -4.625 3.154 1.00 0.00 O ATOM 433 CB LYS p 27 12.278 -1.911 2.624 1.00 0.00 C ATOM 434 CG LYS p 27 12.796 -0.544 2.210 1.00 0.00 C ATOM 435 CD LYS p 27 12.628 0.478 3.321 1.00 0.00 C ATOM 436 CE LYS p 27 13.173 1.838 2.914 1.00 0.00 C ATOM 437 NZ LYS p 27 13.032 2.841 4.004 1.00 0.00 N ATOM 0 H LYS p 27 10.805 -2.926 0.753 1.00 0.00 H new ATOM 0 HA LYS p 27 13.651 -2.733 1.273 1.00 0.00 H new ATOM 0 HB2 LYS p 27 11.190 -1.875 2.678 1.00 0.00 H new ATOM 0 HB3 LYS p 27 12.640 -2.137 3.627 1.00 0.00 H new ATOM 0 HG2 LYS p 27 13.850 -0.620 1.941 1.00 0.00 H new ATOM 0 HG3 LYS p 27 12.263 -0.206 1.321 1.00 0.00 H new ATOM 0 HD2 LYS p 27 11.572 0.569 3.576 1.00 0.00 H new ATOM 0 HD3 LYS p 27 13.144 0.131 4.217 1.00 0.00 H new ATOM 0 HE2 LYS p 27 14.224 1.742 2.643 1.00 0.00 H new ATOM 0 HE3 LYS p 27 12.646 2.190 2.027 1.00 0.00 H new ATOM 0 HZ1 LYS p 27 13.476 3.735 3.712 1.00 0.00 H new ATOM 0 HZ2 LYS p 27 12.023 3.002 4.199 1.00 0.00 H new ATOM 0 HZ3 LYS p 27 13.498 2.487 4.864 1.00 0.00 H new ATOM 451 N GLU p 28 11.698 -5.132 2.311 1.00 0.00 N ATOM 452 CA GLU p 28 11.635 -6.481 2.897 1.00 0.00 C ATOM 453 C GLU p 28 12.097 -7.478 1.858 1.00 0.00 C ATOM 454 O GLU p 28 12.732 -8.488 2.168 1.00 0.00 O ATOM 455 CB GLU p 28 10.218 -6.871 3.332 1.00 0.00 C ATOM 456 CG GLU p 28 9.550 -5.854 4.215 1.00 0.00 C ATOM 457 CD GLU p 28 9.230 -6.383 5.599 1.00 0.00 C ATOM 458 OE1 GLU p 28 10.093 -6.268 6.494 1.00 0.00 O ATOM 459 OE2 GLU p 28 8.114 -6.913 5.790 1.00 0.00 O ATOM 0 H GLU p 28 10.860 -4.859 1.798 1.00 0.00 H new ATOM 0 HA GLU p 28 12.271 -6.484 3.782 1.00 0.00 H new ATOM 0 HB2 GLU p 28 9.605 -7.025 2.444 1.00 0.00 H new ATOM 0 HB3 GLU p 28 10.260 -7.824 3.859 1.00 0.00 H new ATOM 0 HG2 GLU p 28 10.197 -4.982 4.307 1.00 0.00 H new ATOM 0 HG3 GLU p 28 8.628 -5.519 3.739 1.00 0.00 H new ATOM 466 N LEU p 29 11.735 -7.162 0.621 1.00 0.00 N ATOM 467 CA LEU p 29 12.065 -7.979 -0.538 1.00 0.00 C ATOM 468 C LEU p 29 13.455 -7.711 -1.096 1.00 0.00 C ATOM 469 O LEU p 29 14.267 -8.632 -1.225 1.00 0.00 O ATOM 470 CB LEU p 29 11.049 -7.723 -1.650 1.00 0.00 C ATOM 471 CG LEU p 29 10.438 -8.942 -2.321 1.00 0.00 C ATOM 472 CD1 LEU p 29 9.430 -8.464 -3.337 1.00 0.00 C ATOM 473 CD2 LEU p 29 11.511 -9.786 -2.984 1.00 0.00 C ATOM 0 H LEU p 29 11.200 -6.324 0.393 1.00 0.00 H new ATOM 0 HA LEU p 29 12.040 -9.014 -0.197 1.00 0.00 H new ATOM 0 HB2 LEU p 29 10.239 -7.122 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU p 29 11.533 -7.120 -2.419 1.00 0.00 H new ATOM 0 HG LEU p 29 9.947 -9.569 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU p 29 8.977 -9.323 -3.832 1.00 0.00 H new ATOM 0 HD12 LEU p 29 8.655 -7.884 -2.836 1.00 0.00 H new ATOM 0 HD13 LEU p 29 9.929 -7.839 -4.078 1.00 0.00 H new ATOM 0 HD21 LEU p 29 11.051 -10.653 -3.458 1.00 0.00 H new ATOM 0 HD22 LEU p 29 12.027 -9.192 -3.738 1.00 0.00 H new ATOM 0 HD23 LEU p 29 12.227 -10.120 -2.233 1.00 0.00 H new ATOM 791 N GLN p 51 2.810 -15.401 -5.931 1.00 0.00 N ATOM 792 CA GLN p 51 1.339 -15.430 -5.983 1.00 0.00 C ATOM 793 C GLN p 51 0.675 -14.842 -4.732 1.00 0.00 C ATOM 794 O GLN p 51 -0.548 -14.687 -4.698 1.00 0.00 O ATOM 795 CB GLN p 51 0.853 -16.869 -6.199 1.00 0.00 C ATOM 796 CG GLN p 51 1.073 -17.389 -7.613 1.00 0.00 C ATOM 797 CD GLN p 51 0.587 -18.813 -7.794 1.00 0.00 C ATOM 798 OE1 GLN p 51 -0.568 -19.048 -8.148 1.00 0.00 O ATOM 799 NE2 GLN p 51 1.469 -19.774 -7.549 1.00 0.00 N ATOM 0 HA GLN p 51 1.045 -14.799 -6.821 1.00 0.00 H new ATOM 0 HB2 GLN p 51 1.368 -17.525 -5.497 1.00 0.00 H new ATOM 0 HB3 GLN p 51 -0.210 -16.922 -5.964 1.00 0.00 H new ATOM 0 HG2 GLN p 51 0.555 -16.740 -8.319 1.00 0.00 H new ATOM 0 HG3 GLN p 51 2.135 -17.338 -7.853 1.00 0.00 H new ATOM 0 HE21 GLN p 51 2.417 -19.534 -7.258 1.00 0.00 H new ATOM 0 HE22 GLN p 51 1.199 -20.752 -7.652 1.00 0.00 H new ATOM 808 N ALA p 52 1.468 -14.556 -3.700 1.00 0.00 N ATOM 809 CA ALA p 52 0.938 -14.000 -2.454 1.00 0.00 C ATOM 810 C ALA p 52 1.316 -12.527 -2.244 1.00 0.00 C ATOM 811 O ALA p 52 0.703 -11.841 -1.432 1.00 0.00 O ATOM 812 CB ALA p 52 1.410 -14.847 -1.285 1.00 0.00 C ATOM 0 H ALA p 52 2.478 -14.700 -3.701 1.00 0.00 H new ATOM 0 HA ALA p 52 -0.150 -14.026 -2.519 1.00 0.00 H new ATOM 0 HB1 ALA p 52 1.017 -14.435 -0.355 1.00 0.00 H new ATOM 0 HB2 ALA p 52 1.053 -15.869 -1.409 1.00 0.00 H new ATOM 0 HB3 ALA p 52 2.499 -14.845 -1.251 1.00 0.00 H new ATOM 818 N LEU p 53 2.348 -12.075 -2.952 1.00 0.00 N ATOM 819 CA LEU p 53 2.856 -10.720 -2.867 1.00 0.00 C ATOM 820 C LEU p 53 2.281 -9.853 -3.981 1.00 0.00 C ATOM 821 O LEU p 53 1.458 -8.972 -3.742 1.00 0.00 O ATOM 822 CB LEU p 53 4.382 -10.784 -2.932 1.00 0.00 C ATOM 823 CG LEU p 53 5.138 -9.605 -2.338 1.00 0.00 C ATOM 824 CD1 LEU p 53 6.503 -10.075 -1.897 1.00 0.00 C ATOM 825 CD2 LEU p 53 5.265 -8.489 -3.362 1.00 0.00 C ATOM 0 H LEU p 53 2.861 -12.658 -3.613 1.00 0.00 H new ATOM 0 HA LEU p 53 2.551 -10.259 -1.927 1.00 0.00 H new ATOM 0 HB2 LEU p 53 4.707 -11.690 -2.421 1.00 0.00 H new ATOM 0 HB3 LEU p 53 4.675 -10.885 -3.977 1.00 0.00 H new ATOM 0 HG LEU p 53 4.592 -9.213 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU p 53 7.055 -9.238 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU p 53 6.393 -10.859 -1.147 1.00 0.00 H new ATOM 0 HD13 LEU p 53 7.048 -10.468 -2.756 1.00 0.00 H new ATOM 0 HD21 LEU p 53 5.808 -7.652 -2.923 1.00 0.00 H new ATOM 0 HD22 LEU p 53 5.807 -8.855 -4.234 1.00 0.00 H new ATOM 0 HD23 LEU p 53 4.272 -8.158 -3.665 1.00 0.00 H new ATOM 837 N LYS p 54 2.721 -10.155 -5.210 1.00 0.00 N ATOM 838 CA LYS p 54 2.291 -9.453 -6.436 1.00 0.00 C ATOM 839 C LYS p 54 0.779 -9.564 -6.666 1.00 0.00 C ATOM 840 O LYS p 54 0.214 -8.840 -7.484 1.00 0.00 O ATOM 841 CB LYS p 54 3.039 -10.019 -7.651 1.00 0.00 C ATOM 842 CG LYS p 54 4.448 -9.461 -7.845 1.00 0.00 C ATOM 843 CD LYS p 54 5.470 -10.133 -6.935 1.00 0.00 C ATOM 844 CE LYS p 54 6.885 -9.675 -7.255 1.00 0.00 C ATOM 845 NZ LYS p 54 7.892 -10.318 -6.366 1.00 0.00 N ATOM 0 H LYS p 54 3.393 -10.901 -5.387 1.00 0.00 H new ATOM 0 HA LYS p 54 2.530 -8.397 -6.308 1.00 0.00 H new ATOM 0 HB2 LYS p 54 3.102 -11.103 -7.550 1.00 0.00 H new ATOM 0 HB3 LYS p 54 2.455 -9.816 -8.548 1.00 0.00 H new ATOM 0 HG2 LYS p 54 4.748 -9.594 -8.884 1.00 0.00 H new ATOM 0 HG3 LYS p 54 4.441 -8.389 -7.650 1.00 0.00 H new ATOM 0 HD2 LYS p 54 5.239 -9.905 -5.895 1.00 0.00 H new ATOM 0 HD3 LYS p 54 5.402 -11.215 -7.046 1.00 0.00 H new ATOM 0 HE2 LYS p 54 7.116 -9.909 -8.294 1.00 0.00 H new ATOM 0 HE3 LYS p 54 6.948 -8.592 -7.151 1.00 0.00 H new ATOM 0 HZ1 LYS p 54 8.841 -9.967 -6.605 1.00 0.00 H new ATOM 0 HZ2 LYS p 54 7.677 -10.088 -5.375 1.00 0.00 H new ATOM 0 HZ3 LYS p 54 7.862 -11.349 -6.496 1.00 0.00 H new ATOM 859 N LYS p 55 0.162 -10.490 -5.933 1.00 0.00 N ATOM 860 CA LYS p 55 -1.259 -10.753 -5.977 1.00 0.00 C ATOM 861 C LYS p 55 -1.950 -9.989 -4.869 1.00 0.00 C ATOM 862 O LYS p 55 -3.047 -9.465 -5.059 1.00 0.00 O ATOM 863 CB LYS p 55 -1.524 -12.247 -5.853 1.00 0.00 C ATOM 864 CG LYS p 55 -1.642 -12.969 -7.190 1.00 0.00 C ATOM 865 CD LYS p 55 -3.078 -12.982 -7.706 1.00 0.00 C ATOM 866 CE LYS p 55 -3.188 -13.669 -9.060 1.00 0.00 C ATOM 867 NZ LYS p 55 -3.035 -15.149 -8.956 1.00 0.00 N ATOM 0 H LYS p 55 0.660 -11.091 -5.276 1.00 0.00 H new ATOM 0 HA LYS p 55 -1.658 -10.419 -6.935 1.00 0.00 H new ATOM 0 HB2 LYS p 55 -0.719 -12.702 -5.276 1.00 0.00 H new ATOM 0 HB3 LYS p 55 -2.444 -12.397 -5.288 1.00 0.00 H new ATOM 0 HG2 LYS p 55 -0.998 -12.483 -7.923 1.00 0.00 H new ATOM 0 HG3 LYS p 55 -1.286 -13.994 -7.082 1.00 0.00 H new ATOM 0 HD2 LYS p 55 -3.718 -13.493 -6.987 1.00 0.00 H new ATOM 0 HD3 LYS p 55 -3.444 -11.958 -7.787 1.00 0.00 H new ATOM 0 HE2 LYS p 55 -4.155 -13.436 -9.506 1.00 0.00 H new ATOM 0 HE3 LYS p 55 -2.424 -13.273 -9.729 1.00 0.00 H new ATOM 0 HZ1 LYS p 55 -3.117 -15.574 -9.902 1.00 0.00 H new ATOM 0 HZ2 LYS p 55 -2.102 -15.374 -8.555 1.00 0.00 H new ATOM 0 HZ3 LYS p 55 -3.779 -15.532 -8.339 1.00 0.00 H new ATOM 881 N LYS p 56 -1.289 -9.939 -3.697 1.00 0.00 N ATOM 882 CA LYS p 56 -1.811 -9.172 -2.539 1.00 0.00 C ATOM 883 C LYS p 56 -1.589 -7.673 -2.777 1.00 0.00 C ATOM 884 O LYS p 56 -2.130 -6.814 -2.079 1.00 0.00 O ATOM 885 CB LYS p 56 -1.145 -9.592 -1.233 1.00 0.00 C ATOM 886 CG LYS p 56 -1.911 -10.669 -0.475 1.00 0.00 C ATOM 887 CD LYS p 56 -1.497 -10.730 0.985 1.00 0.00 C ATOM 888 CE LYS p 56 -2.379 -11.685 1.773 1.00 0.00 C ATOM 889 NZ LYS p 56 -2.170 -11.555 3.241 1.00 0.00 N ATOM 0 H LYS p 56 -0.403 -10.413 -3.523 1.00 0.00 H new ATOM 0 HA LYS p 56 -2.877 -9.383 -2.449 1.00 0.00 H new ATOM 0 HB2 LYS p 56 -0.140 -9.956 -1.448 1.00 0.00 H new ATOM 0 HB3 LYS p 56 -1.036 -8.717 -0.593 1.00 0.00 H new ATOM 0 HG2 LYS p 56 -2.981 -10.470 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS p 56 -1.737 -11.638 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS p 56 -0.457 -11.050 1.057 1.00 0.00 H new ATOM 0 HD3 LYS p 56 -1.555 -9.734 1.423 1.00 0.00 H new ATOM 0 HE2 LYS p 56 -3.425 -11.490 1.537 1.00 0.00 H new ATOM 0 HE3 LYS p 56 -2.168 -12.710 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS p 56 -2.790 -12.224 3.741 1.00 0.00 H new ATOM 0 HZ2 LYS p 56 -1.178 -11.766 3.470 1.00 0.00 H new ATOM 0 HZ3 LYS p 56 -2.396 -10.585 3.539 1.00 0.00 H new ATOM 903 N LEU p 57 -0.766 -7.423 -3.793 1.00 0.00 N ATOM 904 CA LEU p 57 -0.395 -6.115 -4.289 1.00 0.00 C ATOM 905 C LEU p 57 -1.348 -5.790 -5.401 1.00 0.00 C ATOM 906 O LEU p 57 -1.848 -4.676 -5.519 1.00 0.00 O ATOM 907 CB LEU p 57 1.025 -6.153 -4.839 1.00 0.00 C ATOM 908 CG LEU p 57 2.127 -5.563 -3.967 1.00 0.00 C ATOM 909 CD1 LEU p 57 2.277 -6.334 -2.661 1.00 0.00 C ATOM 910 CD2 LEU p 57 3.411 -5.594 -4.759 1.00 0.00 C ATOM 0 H LEU p 57 -0.319 -8.176 -4.317 1.00 0.00 H new ATOM 0 HA LEU p 57 -0.437 -5.370 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU p 57 1.279 -7.193 -5.047 1.00 0.00 H new ATOM 0 HB3 LEU p 57 1.032 -5.627 -5.793 1.00 0.00 H new ATOM 0 HG LEU p 57 1.873 -4.538 -3.698 1.00 0.00 H new ATOM 0 HD11 LEU p 57 3.071 -5.887 -2.064 1.00 0.00 H new ATOM 0 HD12 LEU p 57 1.340 -6.295 -2.106 1.00 0.00 H new ATOM 0 HD13 LEU p 57 2.527 -7.372 -2.878 1.00 0.00 H new ATOM 0 HD21 LEU p 57 4.219 -5.177 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU p 57 3.650 -6.624 -5.024 1.00 0.00 H new ATOM 0 HD23 LEU p 57 3.292 -5.004 -5.668 1.00 0.00 H new ATOM 922 N ALA p 58 -1.558 -6.822 -6.233 1.00 0.00 N ATOM 923 CA ALA p 58 -2.525 -6.754 -7.351 1.00 0.00 C ATOM 924 C ALA p 58 -3.948 -6.603 -6.800 1.00 0.00 C ATOM 925 O ALA p 58 -4.869 -6.182 -7.505 1.00 0.00 O ATOM 926 CB ALA p 58 -2.438 -7.984 -8.240 1.00 0.00 C ATOM 0 H ALA p 58 -1.073 -7.716 -6.156 1.00 0.00 H new ATOM 0 HA ALA p 58 -2.275 -5.885 -7.960 1.00 0.00 H new ATOM 0 HB1 ALA p 58 -3.162 -7.899 -9.050 1.00 0.00 H new ATOM 0 HB2 ALA p 58 -1.434 -8.061 -8.657 1.00 0.00 H new ATOM 0 HB3 ALA p 58 -2.655 -8.875 -7.651 1.00 0.00 H new ATOM 932 N GLN p 59 -4.084 -6.965 -5.519 1.00 0.00 N ATOM 933 CA GLN p 59 -5.305 -6.874 -4.767 1.00 0.00 C ATOM 934 C GLN p 59 -5.310 -5.543 -4.016 1.00 0.00 C ATOM 935 O GLN p 59 -6.360 -5.011 -3.684 1.00 0.00 O ATOM 936 CB GLN p 59 -5.344 -8.063 -3.804 1.00 0.00 C ATOM 937 CG GLN p 59 -6.306 -7.907 -2.654 1.00 0.00 C ATOM 938 CD GLN p 59 -7.270 -9.070 -2.520 1.00 0.00 C ATOM 939 OE1 GLN p 59 -6.989 -10.047 -1.825 1.00 0.00 O ATOM 940 NE2 GLN p 59 -8.413 -8.972 -3.187 1.00 0.00 N ATOM 0 H GLN p 59 -3.309 -7.341 -4.973 1.00 0.00 H new ATOM 0 HA GLN p 59 -6.186 -6.907 -5.408 1.00 0.00 H new ATOM 0 HB2 GLN p 59 -5.610 -8.959 -4.364 1.00 0.00 H new ATOM 0 HB3 GLN p 59 -4.343 -8.223 -3.404 1.00 0.00 H new ATOM 0 HG2 GLN p 59 -5.741 -7.803 -1.728 1.00 0.00 H new ATOM 0 HG3 GLN p 59 -6.874 -6.986 -2.786 1.00 0.00 H new ATOM 0 HE21 GLN p 59 -8.605 -8.144 -3.751 1.00 0.00 H new ATOM 0 HE22 GLN p 59 -9.100 -9.725 -3.136 1.00 0.00 H new ATOM 949 N LEU p 60 -4.096 -5.050 -3.758 1.00 0.00 N ATOM 950 CA LEU p 60 -3.848 -3.777 -3.074 1.00 0.00 C ATOM 951 C LEU p 60 -3.852 -2.636 -4.100 1.00 0.00 C ATOM 952 O LEU p 60 -3.864 -1.455 -3.760 1.00 0.00 O ATOM 953 CB LEU p 60 -2.500 -3.844 -2.334 1.00 0.00 C ATOM 954 CG LEU p 60 -2.167 -2.694 -1.362 1.00 0.00 C ATOM 955 CD1 LEU p 60 -1.310 -1.666 -2.072 1.00 0.00 C ATOM 956 CD2 LEU p 60 -3.431 -2.044 -0.814 1.00 0.00 C ATOM 0 H LEU p 60 -3.239 -5.535 -4.024 1.00 0.00 H new ATOM 0 HA LEU p 60 -4.634 -3.589 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU p 60 -2.469 -4.778 -1.774 1.00 0.00 H new ATOM 0 HB3 LEU p 60 -1.708 -3.894 -3.081 1.00 0.00 H new ATOM 0 HG LEU p 60 -1.617 -3.106 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU p 60 -1.074 -0.853 -1.386 1.00 0.00 H new ATOM 0 HD12 LEU p 60 -0.386 -2.134 -2.411 1.00 0.00 H new ATOM 0 HD13 LEU p 60 -1.853 -1.270 -2.931 1.00 0.00 H new ATOM 0 HD21 LEU p 60 -3.159 -1.238 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU p 60 -4.019 -1.640 -1.638 1.00 0.00 H new ATOM 0 HD23 LEU p 60 -4.020 -2.789 -0.279 1.00 0.00 H new ATOM 968 N LYS p 61 -3.832 -3.066 -5.350 1.00 0.00 N ATOM 969 CA LYS p 61 -3.862 -2.237 -6.540 1.00 0.00 C ATOM 970 C LYS p 61 -5.307 -2.161 -6.962 1.00 0.00 C ATOM 971 O LYS p 61 -5.775 -1.160 -7.501 1.00 0.00 O ATOM 972 CB LYS p 61 -3.001 -2.868 -7.636 1.00 0.00 C ATOM 973 CG LYS p 61 -1.644 -2.203 -7.819 1.00 0.00 C ATOM 974 CD LYS p 61 -1.667 -1.186 -8.954 1.00 0.00 C ATOM 975 CE LYS p 61 -0.329 -0.471 -9.099 1.00 0.00 C ATOM 976 NZ LYS p 61 0.736 -1.367 -9.634 1.00 0.00 N ATOM 0 H LYS p 61 -3.792 -4.061 -5.573 1.00 0.00 H new ATOM 0 HA LYS p 61 -3.462 -1.241 -6.352 1.00 0.00 H new ATOM 0 HB2 LYS p 61 -2.849 -3.922 -7.402 1.00 0.00 H new ATOM 0 HB3 LYS p 61 -3.545 -2.826 -8.580 1.00 0.00 H new ATOM 0 HG2 LYS p 61 -1.352 -1.709 -6.892 1.00 0.00 H new ATOM 0 HG3 LYS p 61 -0.890 -2.963 -8.026 1.00 0.00 H new ATOM 0 HD2 LYS p 61 -1.913 -1.690 -9.889 1.00 0.00 H new ATOM 0 HD3 LYS p 61 -2.453 -0.453 -8.770 1.00 0.00 H new ATOM 0 HE2 LYS p 61 -0.447 0.386 -9.763 1.00 0.00 H new ATOM 0 HE3 LYS p 61 -0.020 -0.082 -8.129 1.00 0.00 H new ATOM 0 HZ1 LYS p 61 1.618 -0.828 -9.747 1.00 0.00 H new ATOM 0 HZ2 LYS p 61 0.893 -2.154 -8.972 1.00 0.00 H new ATOM 0 HZ3 LYS p 61 0.441 -1.745 -10.557 1.00 0.00 H new ATOM 990 N TRP p 62 -5.992 -3.277 -6.676 1.00 0.00 N ATOM 991 CA TRP p 62 -7.419 -3.429 -6.898 1.00 0.00 C ATOM 992 C TRP p 62 -8.125 -2.774 -5.727 1.00 0.00 C ATOM 993 O TRP p 62 -9.242 -2.264 -5.854 1.00 0.00 O ATOM 994 CB TRP p 62 -7.803 -4.903 -7.001 1.00 0.00 C ATOM 995 CG TRP p 62 -8.655 -5.216 -8.197 1.00 0.00 C ATOM 996 CD1 TRP p 62 -8.226 -5.697 -9.400 1.00 0.00 C ATOM 997 CD2 TRP p 62 -10.080 -5.067 -8.310 1.00 0.00 C ATOM 998 NE1 TRP p 62 -9.290 -5.858 -10.253 1.00 0.00 N ATOM 999 CE2 TRP p 62 -10.439 -5.478 -9.609 1.00 0.00 C ATOM 1000 CE3 TRP p 62 -11.090 -4.628 -7.442 1.00 0.00 C ATOM 1001 CZ2 TRP p 62 -11.757 -5.464 -10.058 1.00 0.00 C ATOM 1002 CZ3 TRP p 62 -12.396 -4.615 -7.892 1.00 0.00 C ATOM 1003 CH2 TRP p 62 -12.720 -5.031 -9.189 1.00 0.00 C ATOM 0 H TRP p 62 -5.554 -4.108 -6.278 1.00 0.00 H new ATOM 0 HA TRP p 62 -7.710 -2.959 -7.838 1.00 0.00 H new ATOM 0 HB2 TRP p 62 -6.895 -5.505 -7.043 1.00 0.00 H new ATOM 0 HB3 TRP p 62 -8.337 -5.195 -6.097 1.00 0.00 H new ATOM 0 HD1 TRP p 62 -7.198 -5.919 -9.646 1.00 0.00 H new ATOM 0 HE1 TRP p 62 -9.234 -6.204 -11.211 1.00 0.00 H new ATOM 0 HE3 TRP p 62 -10.851 -4.306 -6.439 1.00 0.00 H new ATOM 0 HZ2 TRP p 62 -12.010 -5.784 -11.058 1.00 0.00 H new ATOM 0 HZ3 TRP p 62 -13.181 -4.278 -7.231 1.00 0.00 H new ATOM 0 HH2 TRP p 62 -13.751 -5.009 -9.510 1.00 0.00 H new ATOM 1014 N LYS p 63 -7.432 -2.808 -4.575 1.00 0.00 N ATOM 1015 CA LYS p 63 -7.917 -2.146 -3.357 1.00 0.00 C ATOM 1016 C LYS p 63 -7.524 -0.665 -3.396 1.00 0.00 C ATOM 1017 O LYS p 63 -8.005 0.139 -2.600 1.00 0.00 O ATOM 1018 CB LYS p 63 -7.374 -2.799 -2.089 1.00 0.00 C ATOM 1019 CG LYS p 63 -8.203 -3.979 -1.610 1.00 0.00 C ATOM 1020 CD LYS p 63 -7.744 -4.466 -0.245 1.00 0.00 C ATOM 1021 CE LYS p 63 -8.559 -5.661 0.224 1.00 0.00 C ATOM 1022 NZ LYS p 63 -8.113 -6.148 1.559 1.00 0.00 N ATOM 0 H LYS p 63 -6.538 -3.286 -4.465 1.00 0.00 H new ATOM 0 HA LYS p 63 -9.002 -2.247 -3.329 1.00 0.00 H new ATOM 0 HB2 LYS p 63 -6.353 -3.133 -2.271 1.00 0.00 H new ATOM 0 HB3 LYS p 63 -7.328 -2.052 -1.296 1.00 0.00 H new ATOM 0 HG2 LYS p 63 -9.253 -3.691 -1.560 1.00 0.00 H new ATOM 0 HG3 LYS p 63 -8.130 -4.793 -2.331 1.00 0.00 H new ATOM 0 HD2 LYS p 63 -6.690 -4.739 -0.291 1.00 0.00 H new ATOM 0 HD3 LYS p 63 -7.833 -3.657 0.480 1.00 0.00 H new ATOM 0 HE2 LYS p 63 -9.613 -5.386 0.271 1.00 0.00 H new ATOM 0 HE3 LYS p 63 -8.473 -6.468 -0.504 1.00 0.00 H new ATOM 0 HZ1 LYS p 63 -8.693 -6.963 1.843 1.00 0.00 H new ATOM 0 HZ2 LYS p 63 -7.115 -6.435 1.508 1.00 0.00 H new ATOM 0 HZ3 LYS p 63 -8.219 -5.387 2.260 1.00 0.00 H new ATOM 1036 N LEU p 64 -6.611 -0.353 -4.335 1.00 0.00 N ATOM 1037 CA LEU p 64 -6.094 0.993 -4.587 1.00 0.00 C ATOM 1038 C LEU p 64 -7.089 1.782 -5.426 1.00 0.00 C ATOM 1039 O LEU p 64 -7.230 2.982 -5.290 1.00 0.00 O ATOM 1040 CB LEU p 64 -4.759 0.848 -5.325 1.00 0.00 C ATOM 1041 CG LEU p 64 -3.845 2.069 -5.472 1.00 0.00 C ATOM 1042 CD1 LEU p 64 -2.554 1.588 -6.078 1.00 0.00 C ATOM 1043 CD2 LEU p 64 -4.450 3.141 -6.368 1.00 0.00 C ATOM 0 H LEU p 64 -6.205 -1.055 -4.954 1.00 0.00 H new ATOM 0 HA LEU p 64 -5.946 1.532 -3.651 1.00 0.00 H new ATOM 0 HB2 LEU p 64 -4.188 0.071 -4.818 1.00 0.00 H new ATOM 0 HB3 LEU p 64 -4.978 0.480 -6.328 1.00 0.00 H new ATOM 0 HG LEU p 64 -3.696 2.521 -4.491 1.00 0.00 H new ATOM 0 HD11 LEU p 64 -1.873 2.430 -6.200 1.00 0.00 H new ATOM 0 HD12 LEU p 64 -2.099 0.845 -5.423 1.00 0.00 H new ATOM 0 HD13 LEU p 64 -2.754 1.139 -7.051 1.00 0.00 H new ATOM 0 HD21 LEU p 64 -3.764 3.985 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU p 64 -4.624 2.729 -7.362 1.00 0.00 H new ATOM 0 HD23 LEU p 64 -5.396 3.478 -5.944 1.00 0.00 H new ATOM 1055 N GLN p 65 -7.676 1.049 -6.345 1.00 0.00 N ATOM 1056 CA GLN p 65 -8.738 1.478 -7.253 1.00 0.00 C ATOM 1057 C GLN p 65 -9.997 1.636 -6.451 1.00 0.00 C ATOM 1058 O GLN p 65 -10.921 2.357 -6.798 1.00 0.00 O ATOM 1059 CB GLN p 65 -8.978 0.373 -8.249 1.00 0.00 C ATOM 1060 CG GLN p 65 -7.799 0.111 -9.145 1.00 0.00 C ATOM 1061 CD GLN p 65 -8.134 0.197 -10.620 1.00 0.00 C ATOM 1062 OE1 GLN p 65 -8.049 1.265 -11.227 1.00 0.00 O ATOM 1063 NE2 GLN p 65 -8.516 -0.931 -11.207 1.00 0.00 N ATOM 0 H GLN p 65 -7.414 0.075 -6.495 1.00 0.00 H new ATOM 0 HA GLN p 65 -8.464 2.408 -7.752 1.00 0.00 H new ATOM 0 HB2 GLN p 65 -9.228 -0.542 -7.712 1.00 0.00 H new ATOM 0 HB3 GLN p 65 -9.842 0.628 -8.863 1.00 0.00 H new ATOM 0 HG2 GLN p 65 -7.012 0.829 -8.916 1.00 0.00 H new ATOM 0 HG3 GLN p 65 -7.400 -0.880 -8.928 1.00 0.00 H new ATOM 0 HE21 GLN p 65 -8.573 -1.794 -10.666 1.00 0.00 H new ATOM 0 HE22 GLN p 65 -8.753 -0.935 -12.199 1.00 0.00 H new ATOM 1072 N ALA p 66 -9.958 0.858 -5.394 1.00 0.00 N ATOM 1073 CA ALA p 66 -10.989 0.772 -4.357 1.00 0.00 C ATOM 1074 C ALA p 66 -10.686 1.822 -3.306 1.00 0.00 C ATOM 1075 O ALA p 66 -11.552 2.234 -2.539 1.00 0.00 O ATOM 1076 CB ALA p 66 -11.031 -0.614 -3.734 1.00 0.00 C ATOM 0 H ALA p 66 -9.172 0.233 -5.215 1.00 0.00 H new ATOM 0 HA ALA p 66 -11.969 0.952 -4.799 1.00 0.00 H new ATOM 0 HB1 ALA p 66 -11.806 -0.645 -2.968 1.00 0.00 H new ATOM 0 HB2 ALA p 66 -11.252 -1.353 -4.504 1.00 0.00 H new ATOM 0 HB3 ALA p 66 -10.065 -0.839 -3.282 1.00 0.00 H new ATOM 1082 N LEU p 67 -9.405 2.214 -3.306 1.00 0.00 N ATOM 1083 CA LEU p 67 -8.859 3.268 -2.458 1.00 0.00 C ATOM 1084 C LEU p 67 -9.104 4.572 -3.211 1.00 0.00 C ATOM 1085 O LEU p 67 -9.443 5.600 -2.640 1.00 0.00 O ATOM 1086 CB LEU p 67 -7.345 3.015 -2.230 1.00 0.00 C ATOM 1087 CG LEU p 67 -6.523 4.017 -1.378 1.00 0.00 C ATOM 1088 CD1 LEU p 67 -5.435 4.633 -2.237 1.00 0.00 C ATOM 1089 CD2 LEU p 67 -7.388 5.110 -0.783 1.00 0.00 C ATOM 0 H LEU p 67 -8.705 1.791 -3.915 1.00 0.00 H new ATOM 0 HA LEU p 67 -9.326 3.301 -1.474 1.00 0.00 H new ATOM 0 HB2 LEU p 67 -7.244 2.033 -1.767 1.00 0.00 H new ATOM 0 HB3 LEU p 67 -6.873 2.956 -3.210 1.00 0.00 H new ATOM 0 HG LEU p 67 -6.083 3.465 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU p 67 -4.856 5.338 -1.640 1.00 0.00 H new ATOM 0 HD12 LEU p 67 -4.778 3.848 -2.610 1.00 0.00 H new ATOM 0 HD13 LEU p 67 -5.889 5.157 -3.078 1.00 0.00 H new ATOM 0 HD21 LEU p 67 -6.767 5.786 -0.195 1.00 0.00 H new ATOM 0 HD22 LEU p 67 -7.873 5.667 -1.585 1.00 0.00 H new ATOM 0 HD23 LEU p 67 -8.147 4.664 -0.140 1.00 0.00 H new ATOM 1101 N LYS p 68 -8.920 4.453 -4.519 1.00 0.00 N ATOM 1102 CA LYS p 68 -9.142 5.518 -5.490 1.00 0.00 C ATOM 1103 C LYS p 68 -10.631 5.687 -5.680 1.00 0.00 C ATOM 1104 O LYS p 68 -11.110 6.780 -5.988 1.00 0.00 O ATOM 1105 CB LYS p 68 -8.455 5.216 -6.826 1.00 0.00 C ATOM 1106 CG LYS p 68 -7.182 6.022 -7.067 1.00 0.00 C ATOM 1107 CD LYS p 68 -7.476 7.368 -7.720 1.00 0.00 C ATOM 1108 CE LYS p 68 -6.198 8.146 -7.990 1.00 0.00 C ATOM 1109 NZ LYS p 68 -6.476 9.473 -8.607 1.00 0.00 N ATOM 0 H LYS p 68 -8.602 3.584 -4.948 1.00 0.00 H new ATOM 0 HA LYS p 68 -8.705 6.443 -5.114 1.00 0.00 H new ATOM 0 HB2 LYS p 68 -8.213 4.154 -6.866 1.00 0.00 H new ATOM 0 HB3 LYS p 68 -9.157 5.414 -7.636 1.00 0.00 H new ATOM 0 HG2 LYS p 68 -6.669 6.183 -6.119 1.00 0.00 H new ATOM 0 HG3 LYS p 68 -6.505 5.450 -7.702 1.00 0.00 H new ATOM 0 HD2 LYS p 68 -8.012 7.210 -8.656 1.00 0.00 H new ATOM 0 HD3 LYS p 68 -8.130 7.953 -7.073 1.00 0.00 H new ATOM 0 HE2 LYS p 68 -5.654 8.287 -7.056 1.00 0.00 H new ATOM 0 HE3 LYS p 68 -5.553 7.567 -8.650 1.00 0.00 H new ATOM 0 HZ1 LYS p 68 -5.579 9.972 -8.775 1.00 0.00 H new ATOM 0 HZ2 LYS p 68 -6.972 9.338 -9.511 1.00 0.00 H new ATOM 0 HZ3 LYS p 68 -7.071 10.036 -7.966 1.00 0.00 H new ATOM 1123 N LYS p 69 -11.352 4.566 -5.507 1.00 0.00 N ATOM 1124 CA LYS p 69 -12.805 4.578 -5.535 1.00 0.00 C ATOM 1125 C LYS p 69 -13.276 5.115 -4.194 1.00 0.00 C ATOM 1126 O LYS p 69 -14.350 5.693 -4.088 1.00 0.00 O ATOM 1127 CB LYS p 69 -13.374 3.188 -5.781 1.00 0.00 C ATOM 1128 CG LYS p 69 -13.862 2.971 -7.202 1.00 0.00 C ATOM 1129 CD LYS p 69 -14.820 1.795 -7.290 1.00 0.00 C ATOM 1130 CE LYS p 69 -15.307 1.581 -8.714 1.00 0.00 C ATOM 1131 NZ LYS p 69 -16.248 0.431 -8.811 1.00 0.00 N ATOM 0 H LYS p 69 -10.942 3.646 -5.347 1.00 0.00 H new ATOM 0 HA LYS p 69 -13.155 5.207 -6.354 1.00 0.00 H new ATOM 0 HB2 LYS p 69 -12.609 2.446 -5.552 1.00 0.00 H new ATOM 0 HB3 LYS p 69 -14.201 3.016 -5.092 1.00 0.00 H new ATOM 0 HG2 LYS p 69 -14.359 3.873 -7.559 1.00 0.00 H new ATOM 0 HG3 LYS p 69 -13.009 2.796 -7.858 1.00 0.00 H new ATOM 0 HD2 LYS p 69 -14.324 0.892 -6.934 1.00 0.00 H new ATOM 0 HD3 LYS p 69 -15.673 1.969 -6.634 1.00 0.00 H new ATOM 0 HE2 LYS p 69 -15.801 2.486 -9.069 1.00 0.00 H new ATOM 0 HE3 LYS p 69 -14.452 1.407 -9.368 1.00 0.00 H new ATOM 0 HZ1 LYS p 69 -16.557 0.318 -9.797 1.00 0.00 H new ATOM 0 HZ2 LYS p 69 -15.769 -0.437 -8.497 1.00 0.00 H new ATOM 0 HZ3 LYS p 69 -17.076 0.608 -8.207 1.00 0.00 H new ATOM 1145 N LYS p 70 -12.395 4.924 -3.193 1.00 0.00 N ATOM 1146 CA LYS p 70 -12.580 5.402 -1.825 1.00 0.00 C ATOM 1147 C LYS p 70 -12.070 6.824 -1.751 1.00 0.00 C ATOM 1148 O LYS p 70 -12.414 7.577 -0.846 1.00 0.00 O ATOM 1149 CB LYS p 70 -11.819 4.528 -0.839 1.00 0.00 C ATOM 1150 CG LYS p 70 -12.705 3.663 0.046 1.00 0.00 C ATOM 1151 CD LYS p 70 -13.019 4.345 1.373 1.00 0.00 C ATOM 1152 CE LYS p 70 -13.890 3.471 2.265 1.00 0.00 C ATOM 1153 NZ LYS p 70 -13.130 2.329 2.851 1.00 0.00 N ATOM 0 H LYS p 70 -11.518 4.421 -3.325 1.00 0.00 H new ATOM 0 HA LYS p 70 -13.637 5.360 -1.562 1.00 0.00 H new ATOM 0 HB2 LYS p 70 -11.139 3.882 -1.394 1.00 0.00 H new ATOM 0 HB3 LYS p 70 -11.205 5.167 -0.204 1.00 0.00 H new ATOM 0 HG2 LYS p 70 -13.635 3.441 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS p 70 -12.210 2.710 0.235 1.00 0.00 H new ATOM 0 HD2 LYS p 70 -12.089 4.579 1.890 1.00 0.00 H new ATOM 0 HD3 LYS p 70 -13.526 5.291 1.184 1.00 0.00 H new ATOM 0 HE2 LYS p 70 -14.308 4.078 3.069 1.00 0.00 H new ATOM 0 HE3 LYS p 70 -14.730 3.087 1.686 1.00 0.00 H new ATOM 0 HZ1 LYS p 70 -13.759 1.772 3.464 1.00 0.00 H new ATOM 0 HZ2 LYS p 70 -12.767 1.725 2.086 1.00 0.00 H new ATOM 0 HZ3 LYS p 70 -12.334 2.693 3.412 1.00 0.00 H new ATOM 1167 N ASN p 71 -11.195 7.133 -2.718 1.00 0.00 N ATOM 1168 CA ASN p 71 -10.644 8.470 -2.917 1.00 0.00 C ATOM 1169 C ASN p 71 -11.641 9.213 -3.800 1.00 0.00 C ATOM 1170 O ASN p 71 -11.569 10.424 -3.977 1.00 0.00 O ATOM 1171 CB ASN p 71 -9.261 8.433 -3.573 1.00 0.00 C ATOM 1172 CG ASN p 71 -8.417 9.645 -3.221 1.00 0.00 C ATOM 1173 OD1 ASN p 71 -7.683 9.638 -2.231 1.00 0.00 O ATOM 1174 ND2 ASN p 71 -8.518 10.692 -4.030 1.00 0.00 N ATOM 0 H ASN p 71 -10.849 6.448 -3.390 1.00 0.00 H new ATOM 0 HA ASN p 71 -10.503 8.969 -1.958 1.00 0.00 H new ATOM 0 HB2 ASN p 71 -8.739 7.528 -3.262 1.00 0.00 H new ATOM 0 HB3 ASN p 71 -9.377 8.377 -4.655 1.00 0.00 H new ATOM 0 HD21 ASN p 71 -7.975 11.535 -3.843 1.00 0.00 H new ATOM 0 HD22 ASN p 71 -9.139 10.654 -4.839 1.00 0.00 H new ATOM 1181 N ALA p 72 -12.543 8.392 -4.372 1.00 0.00 N ATOM 1182 CA ALA p 72 -13.664 8.812 -5.197 1.00 0.00 C ATOM 1183 C ALA p 72 -14.849 8.956 -4.266 1.00 0.00 C ATOM 1184 O ALA p 72 -15.805 9.670 -4.553 1.00 0.00 O ATOM 1185 CB ALA p 72 -13.960 7.802 -6.295 1.00 0.00 C ATOM 0 H ALA p 72 -12.498 7.379 -4.260 1.00 0.00 H new ATOM 0 HA ALA p 72 -13.438 9.751 -5.701 1.00 0.00 H new ATOM 0 HB1 ALA p 72 -14.804 8.150 -6.891 1.00 0.00 H new ATOM 0 HB2 ALA p 72 -13.084 7.693 -6.935 1.00 0.00 H new ATOM 0 HB3 ALA p 72 -14.205 6.839 -5.847 1.00 0.00 H new ATOM 1191 N GLN p 73 -14.744 8.215 -3.144 1.00 0.00 N ATOM 1192 CA GLN p 73 -15.700 8.243 -2.043 1.00 0.00 C ATOM 1193 C GLN p 73 -15.290 9.386 -1.167 1.00 0.00 C ATOM 1194 O GLN p 73 -16.092 9.995 -0.471 1.00 0.00 O ATOM 1195 CB GLN p 73 -15.635 6.967 -1.232 1.00 0.00 C ATOM 1196 CG GLN p 73 -16.012 5.747 -2.021 1.00 0.00 C ATOM 1197 CD GLN p 73 -17.242 5.042 -1.483 1.00 0.00 C ATOM 1198 OE1 GLN p 73 -18.367 5.342 -1.882 1.00 0.00 O ATOM 1199 NE2 GLN p 73 -17.033 4.098 -0.572 1.00 0.00 N ATOM 0 H GLN p 73 -13.971 7.569 -2.985 1.00 0.00 H new ATOM 0 HA GLN p 73 -16.716 8.346 -2.425 1.00 0.00 H new ATOM 0 HB2 GLN p 73 -14.625 6.842 -0.843 1.00 0.00 H new ATOM 0 HB3 GLN p 73 -16.299 7.056 -0.372 1.00 0.00 H new ATOM 0 HG2 GLN p 73 -16.190 6.034 -3.057 1.00 0.00 H new ATOM 0 HG3 GLN p 73 -15.174 5.050 -2.023 1.00 0.00 H new ATOM 0 HE21 GLN p 73 -16.083 3.882 -0.270 1.00 0.00 H new ATOM 0 HE22 GLN p 73 -17.823 3.589 -0.174 1.00 0.00 H new ATOM 1208 N LEU p 74 -13.975 9.591 -1.208 1.00 0.00 N ATOM 1209 CA LEU p 74 -13.297 10.688 -0.521 1.00 0.00 C ATOM 1210 C LEU p 74 -13.445 11.938 -1.371 1.00 0.00 C ATOM 1211 O LEU p 74 -13.478 13.035 -0.868 1.00 0.00 O ATOM 1212 CB LEU p 74 -11.823 10.361 -0.313 1.00 0.00 C ATOM 1213 CG LEU p 74 -11.084 11.137 0.781 1.00 0.00 C ATOM 1214 CD1 LEU p 74 -11.453 10.640 2.177 1.00 0.00 C ATOM 1215 CD2 LEU p 74 -9.597 11.001 0.542 1.00 0.00 C ATOM 0 H LEU p 74 -13.339 8.988 -1.730 1.00 0.00 H new ATOM 0 HA LEU p 74 -13.743 10.844 0.461 1.00 0.00 H new ATOM 0 HB2 LEU p 74 -11.741 9.298 -0.088 1.00 0.00 H new ATOM 0 HB3 LEU p 74 -11.303 10.528 -1.256 1.00 0.00 H new ATOM 0 HG LEU p 74 -11.379 12.185 0.734 1.00 0.00 H new ATOM 0 HD11 LEU p 74 -10.907 11.216 2.924 1.00 0.00 H new ATOM 0 HD12 LEU p 74 -12.524 10.762 2.335 1.00 0.00 H new ATOM 0 HD13 LEU p 74 -11.191 9.586 2.269 1.00 0.00 H new ATOM 0 HD21 LEU p 74 -9.053 11.548 1.312 1.00 0.00 H new ATOM 0 HD22 LEU p 74 -9.317 9.948 0.579 1.00 0.00 H new ATOM 0 HD23 LEU p 74 -9.347 11.409 -0.437 1.00 0.00 H new ATOM 1227 N LYS p 75 -13.551 11.717 -2.677 1.00 0.00 N ATOM 1228 CA LYS p 75 -13.773 12.771 -3.664 1.00 0.00 C ATOM 1229 C LYS p 75 -15.257 13.036 -3.665 1.00 0.00 C ATOM 1230 O LYS p 75 -15.735 14.088 -4.100 1.00 0.00 O ATOM 1231 CB LYS p 75 -13.321 12.327 -5.052 1.00 0.00 C ATOM 1232 CG LYS p 75 -12.266 13.215 -5.688 1.00 0.00 C ATOM 1233 CD LYS p 75 -12.833 14.004 -6.858 1.00 0.00 C ATOM 1234 CE LYS p 75 -11.775 14.891 -7.496 1.00 0.00 C ATOM 1235 NZ LYS p 75 -12.321 15.670 -8.642 1.00 0.00 N ATOM 0 H LYS p 75 -13.484 10.786 -3.087 1.00 0.00 H new ATOM 0 HA LYS p 75 -13.201 13.664 -3.413 1.00 0.00 H new ATOM 0 HB2 LYS p 75 -12.930 11.312 -4.985 1.00 0.00 H new ATOM 0 HB3 LYS p 75 -14.190 12.291 -5.708 1.00 0.00 H new ATOM 0 HG2 LYS p 75 -11.870 13.903 -4.941 1.00 0.00 H new ATOM 0 HG3 LYS p 75 -11.432 12.603 -6.031 1.00 0.00 H new ATOM 0 HD2 LYS p 75 -13.231 13.316 -7.604 1.00 0.00 H new ATOM 0 HD3 LYS p 75 -13.666 14.618 -6.515 1.00 0.00 H new ATOM 0 HE2 LYS p 75 -11.377 15.576 -6.748 1.00 0.00 H new ATOM 0 HE3 LYS p 75 -10.944 14.275 -7.839 1.00 0.00 H new ATOM 0 HZ1 LYS p 75 -11.569 16.262 -9.049 1.00 0.00 H new ATOM 0 HZ2 LYS p 75 -12.678 15.016 -9.368 1.00 0.00 H new ATOM 0 HZ3 LYS p 75 -13.098 16.277 -8.311 1.00 0.00 H new ATOM 1249 N LYS p 76 -15.966 12.021 -3.155 1.00 0.00 N ATOM 1250 CA LYS p 76 -17.410 12.077 -2.986 1.00 0.00 C ATOM 1251 C LYS p 76 -17.698 12.662 -1.623 1.00 0.00 C ATOM 1252 O LYS p 76 -18.697 13.359 -1.426 1.00 0.00 O ATOM 1253 CB LYS p 76 -18.033 10.694 -3.115 1.00 0.00 C ATOM 1254 CG LYS p 76 -18.773 10.464 -4.423 1.00 0.00 C ATOM 1255 CD LYS p 76 -20.261 10.760 -4.288 1.00 0.00 C ATOM 1256 CE LYS p 76 -21.001 10.508 -5.591 1.00 0.00 C ATOM 1257 NZ LYS p 76 -22.467 10.730 -5.448 1.00 0.00 N ATOM 0 H LYS p 76 -15.548 11.142 -2.850 1.00 0.00 H new ATOM 0 HA LYS p 76 -17.847 12.700 -3.766 1.00 0.00 H new ATOM 0 HB2 LYS p 76 -17.248 9.944 -3.018 1.00 0.00 H new ATOM 0 HB3 LYS p 76 -18.725 10.541 -2.287 1.00 0.00 H new ATOM 0 HG2 LYS p 76 -18.345 11.098 -5.200 1.00 0.00 H new ATOM 0 HG3 LYS p 76 -18.635 9.431 -4.742 1.00 0.00 H new ATOM 0 HD2 LYS p 76 -20.687 10.138 -3.501 1.00 0.00 H new ATOM 0 HD3 LYS p 76 -20.400 11.798 -3.984 1.00 0.00 H new ATOM 0 HE2 LYS p 76 -20.608 11.167 -6.365 1.00 0.00 H new ATOM 0 HE3 LYS p 76 -20.819 9.485 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS p 76 -22.936 10.548 -6.358 1.00 0.00 H new ATOM 0 HZ2 LYS p 76 -22.847 10.084 -4.727 1.00 0.00 H new ATOM 0 HZ3 LYS p 76 -22.643 11.713 -5.159 1.00 0.00 H new ATOM 1271 N LYS p 77 -16.793 12.359 -0.686 1.00 0.00 N ATOM 1272 CA LYS p 77 -16.875 12.891 0.660 1.00 0.00 C ATOM 1273 C LYS p 77 -16.172 14.242 0.734 1.00 0.00 C ATOM 1274 O LYS p 77 -16.371 15.002 1.684 1.00 0.00 O ATOM 1275 CB LYS p 77 -16.270 11.918 1.660 1.00 0.00 C ATOM 1276 CG LYS p 77 -17.278 10.960 2.269 1.00 0.00 C ATOM 1277 CD LYS p 77 -16.707 10.250 3.485 1.00 0.00 C ATOM 1278 CE LYS p 77 -17.718 9.294 4.097 1.00 0.00 C ATOM 1279 NZ LYS p 77 -17.167 8.593 5.289 1.00 0.00 N ATOM 0 H LYS p 77 -15.995 11.744 -0.846 1.00 0.00 H new ATOM 0 HA LYS p 77 -17.926 13.030 0.915 1.00 0.00 H new ATOM 0 HB2 LYS p 77 -15.488 11.342 1.165 1.00 0.00 H new ATOM 0 HB3 LYS p 77 -15.791 12.484 2.459 1.00 0.00 H new ATOM 0 HG2 LYS p 77 -18.176 11.508 2.555 1.00 0.00 H new ATOM 0 HG3 LYS p 77 -17.578 10.223 1.524 1.00 0.00 H new ATOM 0 HD2 LYS p 77 -15.811 9.699 3.199 1.00 0.00 H new ATOM 0 HD3 LYS p 77 -16.404 10.987 4.229 1.00 0.00 H new ATOM 0 HE2 LYS p 77 -18.614 9.846 4.382 1.00 0.00 H new ATOM 0 HE3 LYS p 77 -18.021 8.559 3.351 1.00 0.00 H new ATOM 0 HZ1 LYS p 77 -17.887 7.950 5.677 1.00 0.00 H new ATOM 0 HZ2 LYS p 77 -16.327 8.046 5.012 1.00 0.00 H new ATOM 0 HZ3 LYS p 77 -16.902 9.293 6.011 1.00 0.00 H new ATOM 1293 N LEU p 78 -15.338 14.526 -0.288 1.00 0.00 N ATOM 1294 CA LEU p 78 -14.606 15.799 -0.384 1.00 0.00 C ATOM 1295 C LEU p 78 -15.537 17.011 -0.363 1.00 0.00 C ATOM 1296 O LEU p 78 -15.445 17.874 0.515 1.00 0.00 O ATOM 1297 CB LEU p 78 -13.790 15.818 -1.681 1.00 0.00 C ATOM 1298 CG LEU p 78 -12.269 15.800 -1.529 1.00 0.00 C ATOM 1299 CD1 LEU p 78 -11.622 15.645 -2.890 1.00 0.00 C ATOM 1300 CD2 LEU p 78 -11.780 17.070 -0.856 1.00 0.00 C ATOM 0 H LEU p 78 -15.157 13.885 -1.060 1.00 0.00 H new ATOM 0 HA LEU p 78 -13.954 15.867 0.487 1.00 0.00 H new ATOM 0 HB2 LEU p 78 -14.083 14.957 -2.281 1.00 0.00 H new ATOM 0 HB3 LEU p 78 -14.066 16.709 -2.245 1.00 0.00 H new ATOM 0 HG LEU p 78 -11.990 14.954 -0.900 1.00 0.00 H new ATOM 0 HD11 LEU p 78 -10.538 15.633 -2.778 1.00 0.00 H new ATOM 0 HD12 LEU p 78 -11.951 14.711 -3.345 1.00 0.00 H new ATOM 0 HD13 LEU p 78 -11.911 16.480 -3.528 1.00 0.00 H new ATOM 0 HD21 LEU p 78 -10.695 17.035 -0.758 1.00 0.00 H new ATOM 0 HD22 LEU p 78 -12.063 17.933 -1.459 1.00 0.00 H new ATOM 0 HD23 LEU p 78 -12.231 17.155 0.133 1.00 0.00 H new ATOM 1312 N GLN p 79 -16.422 17.043 -1.347 1.00 0.00 N ATOM 1313 CA GLN p 79 -17.413 18.101 -1.513 1.00 0.00 C ATOM 1314 C GLN p 79 -18.650 17.871 -0.646 1.00 0.00 C ATOM 1315 O GLN p 79 -19.189 18.806 -0.047 1.00 0.00 O ATOM 1316 CB GLN p 79 -17.819 18.215 -2.992 1.00 0.00 C ATOM 1317 CG GLN p 79 -17.896 16.893 -3.757 1.00 0.00 C ATOM 1318 CD GLN p 79 -18.315 17.078 -5.202 1.00 0.00 C ATOM 1319 OE1 GLN p 79 -17.476 17.259 -6.085 1.00 0.00 O ATOM 1320 NE2 GLN p 79 -19.618 17.035 -5.451 1.00 0.00 N ATOM 0 H GLN p 79 -16.475 16.322 -2.067 1.00 0.00 H new ATOM 0 HA GLN p 79 -16.954 19.034 -1.186 1.00 0.00 H new ATOM 0 HB2 GLN p 79 -18.792 18.704 -3.047 1.00 0.00 H new ATOM 0 HB3 GLN p 79 -17.106 18.866 -3.497 1.00 0.00 H new ATOM 0 HG2 GLN p 79 -16.923 16.402 -3.725 1.00 0.00 H new ATOM 0 HG3 GLN p 79 -18.604 16.230 -3.259 1.00 0.00 H new ATOM 0 HE21 GLN p 79 -20.278 16.883 -4.689 1.00 0.00 H new ATOM 0 HE22 GLN p 79 -19.959 17.154 -6.405 1.00 0.00 H new ATOM 1329 N ALA p 80 -19.075 16.617 -0.598 1.00 0.00 N ATOM 1330 CA ALA p 80 -20.246 16.206 0.179 1.00 0.00 C ATOM 1331 C ALA p 80 -19.842 15.678 1.557 1.00 0.00 C ATOM 1332 O ALA p 80 -20.242 16.298 2.565 1.00 0.00 O ATOM 1333 CB ALA p 80 -21.049 15.161 -0.586 1.00 0.00 C ATOM 1334 OXT ALA p 80 -19.124 14.656 1.618 1.00 0.00 O ATOM 0 H ALA p 80 -18.620 15.851 -1.096 1.00 0.00 H new ATOM 0 HA ALA p 80 -20.874 17.083 0.333 1.00 0.00 H new ATOM 0 HB1 ALA p 80 -21.916 14.865 0.004 1.00 0.00 H new ATOM 0 HB2 ALA p 80 -21.382 15.581 -1.535 1.00 0.00 H new ATOM 0 HB3 ALA p 80 -20.424 14.288 -0.775 1.00 0.00 H new