USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 436 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 ASN : amide:sc= -0.552 K(o=-0.55,f=-13!) USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= -2.6 F(o=-3.9,f=-2.6) USER MOD Single : A 29 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.42) USER MOD Single : A 31 THR OG1 : rot -42:sc= 1.01 USER MOD Single : A 42 ASN : amide:sc= -0.242 X(o=-0.24,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.812 K(o=-0.81,f=-1.4) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -2.48 K(o=-2.5,f=-4.4!) USER MOD Single : A 63 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.425) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 1.370 0.188 -3.731 1.00 30.15 N ATOM 19 CA LYS A 2 0.646 -0.339 -4.881 1.00 73.10 C ATOM 20 C LYS A 2 1.569 -0.482 -6.087 1.00 2.43 C ATOM 21 O LYS A 2 2.560 0.239 -6.212 1.00 33.22 O ATOM 22 CB LYS A 2 -0.531 0.575 -5.232 1.00 24.05 C ATOM 23 CG LYS A 2 -1.600 0.630 -4.154 1.00 72.25 C ATOM 24 CD LYS A 2 -2.190 -0.744 -3.884 1.00 72.11 C ATOM 25 CE LYS A 2 -3.596 -0.644 -3.312 1.00 71.23 C ATOM 26 NZ LYS A 2 -4.318 -1.945 -3.385 1.00 10.31 N ATOM 0 HA LYS A 2 0.266 -1.326 -4.618 1.00 73.10 H new ATOM 0 HB2 LYS A 2 -0.157 1.583 -5.413 1.00 24.05 H new ATOM 0 HB3 LYS A 2 -0.982 0.231 -6.163 1.00 24.05 H new ATOM 0 HG2 LYS A 2 -1.171 1.030 -3.235 1.00 72.25 H new ATOM 0 HG3 LYS A 2 -2.392 1.313 -4.460 1.00 72.25 H new ATOM 0 HD2 LYS A 2 -2.213 -1.320 -4.809 1.00 72.11 H new ATOM 0 HD3 LYS A 2 -1.550 -1.285 -3.187 1.00 72.11 H new ATOM 0 HE2 LYS A 2 -3.543 -0.316 -2.274 1.00 71.23 H new ATOM 0 HE3 LYS A 2 -4.157 0.114 -3.858 1.00 71.23 H new ATOM 0 HZ1 LYS A 2 -5.272 -1.835 -2.986 1.00 10.31 H new ATOM 0 HZ2 LYS A 2 -4.391 -2.246 -4.378 1.00 10.31 H new ATOM 0 HZ3 LYS A 2 -3.796 -2.663 -2.843 1.00 10.31 H new ATOM 40 N LYS A 3 1.238 -1.414 -6.973 1.00 32.40 N ATOM 41 CA LYS A 3 2.035 -1.650 -8.171 1.00 22.23 C ATOM 42 C LYS A 3 1.142 -1.798 -9.398 1.00 61.54 C ATOM 43 O LYS A 3 0.132 -2.500 -9.362 1.00 62.02 O ATOM 44 CB LYS A 3 2.895 -2.905 -7.998 1.00 15.45 C ATOM 45 CG LYS A 3 3.540 -3.015 -6.627 1.00 45.13 C ATOM 46 CD LYS A 3 4.434 -4.240 -6.529 1.00 43.31 C ATOM 47 CE LYS A 3 5.705 -4.069 -7.347 1.00 62.22 C ATOM 48 NZ LYS A 3 6.482 -5.337 -7.436 1.00 1.43 N ATOM 0 H LYS A 3 0.422 -2.019 -6.884 1.00 32.40 H new ATOM 0 HA LYS A 3 2.686 -0.789 -8.319 1.00 22.23 H new ATOM 0 HB2 LYS A 3 2.277 -3.786 -8.171 1.00 15.45 H new ATOM 0 HB3 LYS A 3 3.675 -2.908 -8.759 1.00 15.45 H new ATOM 0 HG2 LYS A 3 4.126 -2.118 -6.427 1.00 45.13 H new ATOM 0 HG3 LYS A 3 2.765 -3.067 -5.862 1.00 45.13 H new ATOM 0 HD2 LYS A 3 4.693 -4.420 -5.486 1.00 43.31 H new ATOM 0 HD3 LYS A 3 3.890 -5.118 -6.879 1.00 43.31 H new ATOM 0 HE2 LYS A 3 5.448 -3.729 -8.350 1.00 62.22 H new ATOM 0 HE3 LYS A 3 6.325 -3.294 -6.897 1.00 62.22 H new ATOM 0 HZ1 LYS A 3 7.341 -5.179 -8.001 1.00 1.43 H new ATOM 0 HZ2 LYS A 3 6.749 -5.648 -6.480 1.00 1.43 H new ATOM 0 HZ3 LYS A 3 5.899 -6.070 -7.889 1.00 1.43 H new ATOM 62 N GLY A 4 1.523 -1.134 -10.485 1.00 54.24 N ATOM 63 CA GLY A 4 0.746 -1.206 -11.709 1.00 72.41 C ATOM 64 C GLY A 4 1.407 -0.475 -12.860 1.00 2.51 C ATOM 65 O GLY A 4 2.406 0.221 -12.672 1.00 62.22 O ATOM 0 H GLY A 4 2.356 -0.548 -10.540 1.00 54.24 H new ATOM 0 HA2 GLY A 4 0.601 -2.251 -11.982 1.00 72.41 H new ATOM 0 HA3 GLY A 4 -0.243 -0.782 -11.533 1.00 72.41 H new ATOM 69 N THR A 5 0.851 -0.631 -14.057 1.00 73.41 N ATOM 70 CA THR A 5 1.394 0.017 -15.244 1.00 2.44 C ATOM 71 C THR A 5 0.931 1.467 -15.339 1.00 22.43 C ATOM 72 O THR A 5 -0.185 1.800 -14.939 1.00 64.14 O ATOM 73 CB THR A 5 0.983 -0.726 -16.528 1.00 65.35 C ATOM 74 OG1 THR A 5 -0.442 -0.846 -16.591 1.00 31.45 O ATOM 75 CG2 THR A 5 1.617 -2.109 -16.580 1.00 14.44 C ATOM 0 H THR A 5 0.023 -1.202 -14.230 1.00 73.41 H new ATOM 0 HA THR A 5 2.480 -0.010 -15.150 1.00 2.44 H new ATOM 0 HB THR A 5 1.336 -0.149 -17.383 1.00 65.35 H new ATOM 0 HG1 THR A 5 -0.695 -1.318 -17.412 1.00 31.45 H new ATOM 0 HG21 THR A 5 1.312 -2.615 -17.496 1.00 14.44 H new ATOM 0 HG22 THR A 5 2.703 -2.012 -16.563 1.00 14.44 H new ATOM 0 HG23 THR A 5 1.291 -2.691 -15.718 1.00 14.44 H new ATOM 83 N VAL A 6 1.795 2.325 -15.871 1.00 1.41 N ATOM 84 CA VAL A 6 1.474 3.740 -16.020 1.00 75.43 C ATOM 85 C VAL A 6 0.764 4.005 -17.343 1.00 44.15 C ATOM 86 O VAL A 6 1.044 3.356 -18.352 1.00 12.32 O ATOM 87 CB VAL A 6 2.739 4.614 -15.944 1.00 42.02 C ATOM 88 CG1 VAL A 6 3.334 4.815 -17.330 1.00 15.22 C ATOM 89 CG2 VAL A 6 2.424 5.951 -15.291 1.00 51.31 C ATOM 0 H VAL A 6 2.723 2.065 -16.206 1.00 1.41 H new ATOM 0 HA VAL A 6 0.811 4.003 -15.196 1.00 75.43 H new ATOM 0 HB VAL A 6 3.478 4.100 -15.329 1.00 42.02 H new ATOM 0 HG11 VAL A 6 4.227 5.435 -17.256 1.00 15.22 H new ATOM 0 HG12 VAL A 6 3.598 3.847 -17.756 1.00 15.22 H new ATOM 0 HG13 VAL A 6 2.603 5.307 -17.972 1.00 15.22 H new ATOM 0 HG21 VAL A 6 3.330 6.556 -15.245 1.00 51.31 H new ATOM 0 HG22 VAL A 6 1.668 6.473 -15.877 1.00 51.31 H new ATOM 0 HG23 VAL A 6 2.049 5.783 -14.282 1.00 51.31 H new ATOM 99 N LYS A 7 -0.155 4.964 -17.333 1.00 52.25 N ATOM 100 CA LYS A 7 -0.905 5.319 -18.533 1.00 22.42 C ATOM 101 C LYS A 7 -0.295 6.539 -19.215 1.00 65.21 C ATOM 102 O LYS A 7 -0.385 6.690 -20.433 1.00 52.23 O ATOM 103 CB LYS A 7 -2.368 5.596 -18.181 1.00 51.41 C ATOM 104 CG LYS A 7 -3.330 5.331 -19.326 1.00 62.23 C ATOM 105 CD LYS A 7 -4.659 6.036 -19.113 1.00 43.25 C ATOM 106 CE LYS A 7 -5.366 5.528 -17.867 1.00 34.51 C ATOM 107 NZ LYS A 7 -6.828 5.813 -17.903 1.00 65.32 N ATOM 0 H LYS A 7 -0.399 5.510 -16.507 1.00 52.25 H new ATOM 0 HA LYS A 7 -0.857 4.477 -19.224 1.00 22.42 H new ATOM 0 HB2 LYS A 7 -2.651 4.978 -17.329 1.00 51.41 H new ATOM 0 HB3 LYS A 7 -2.467 6.635 -17.868 1.00 51.41 H new ATOM 0 HG2 LYS A 7 -2.884 5.668 -20.262 1.00 62.23 H new ATOM 0 HG3 LYS A 7 -3.497 4.258 -19.421 1.00 62.23 H new ATOM 0 HD2 LYS A 7 -4.493 7.110 -19.026 1.00 43.25 H new ATOM 0 HD3 LYS A 7 -5.297 5.882 -19.983 1.00 43.25 H new ATOM 0 HE2 LYS A 7 -5.208 4.454 -17.772 1.00 34.51 H new ATOM 0 HE3 LYS A 7 -4.927 5.994 -16.985 1.00 34.51 H new ATOM 0 HZ1 LYS A 7 -7.274 5.451 -17.036 1.00 65.32 H new ATOM 0 HZ2 LYS A 7 -6.980 6.840 -17.968 1.00 65.32 H new ATOM 0 HZ3 LYS A 7 -7.252 5.347 -18.731 1.00 65.32 H new ATOM 121 N TRP A 8 0.327 7.404 -18.423 1.00 4.32 N ATOM 122 CA TRP A 8 0.954 8.611 -18.952 1.00 20.44 C ATOM 123 C TRP A 8 1.688 9.370 -17.852 1.00 31.32 C ATOM 124 O TRP A 8 1.245 9.400 -16.703 1.00 63.23 O ATOM 125 CB TRP A 8 -0.097 9.514 -19.598 1.00 41.43 C ATOM 126 CG TRP A 8 -0.825 10.378 -18.613 1.00 61.01 C ATOM 127 CD1 TRP A 8 -0.382 11.548 -18.065 1.00 34.23 C ATOM 128 CD2 TRP A 8 -2.123 10.138 -18.058 1.00 41.35 C ATOM 129 NE1 TRP A 8 -1.327 12.050 -17.202 1.00 72.25 N ATOM 130 CE2 TRP A 8 -2.405 11.204 -17.182 1.00 4.24 C ATOM 131 CE3 TRP A 8 -3.075 9.128 -18.219 1.00 14.43 C ATOM 132 CZ2 TRP A 8 -3.598 11.286 -16.469 1.00 23.44 C ATOM 133 CZ3 TRP A 8 -4.259 9.211 -17.510 1.00 21.50 C ATOM 134 CH2 TRP A 8 -4.512 10.283 -16.644 1.00 72.05 C ATOM 0 H TRP A 8 0.411 7.293 -17.413 1.00 4.32 H new ATOM 0 HA TRP A 8 1.680 8.312 -19.708 1.00 20.44 H new ATOM 0 HB2 TRP A 8 0.387 10.150 -20.340 1.00 41.43 H new ATOM 0 HB3 TRP A 8 -0.819 8.895 -20.131 1.00 41.43 H new ATOM 0 HD1 TRP A 8 0.570 12.011 -18.278 1.00 34.23 H new ATOM 0 HE1 TRP A 8 -1.240 12.912 -16.664 1.00 72.25 H new ATOM 0 HE3 TRP A 8 -2.889 8.298 -18.885 1.00 14.43 H new ATOM 0 HZ2 TRP A 8 -3.795 12.112 -15.802 1.00 23.44 H new ATOM 0 HZ3 TRP A 8 -5.002 8.436 -17.626 1.00 21.50 H new ATOM 0 HH2 TRP A 8 -5.447 10.318 -16.104 1.00 72.05 H new ATOM 145 N PHE A 9 2.812 9.982 -18.210 1.00 14.20 N ATOM 146 CA PHE A 9 3.607 10.741 -17.252 1.00 43.22 C ATOM 147 C PHE A 9 4.245 11.957 -17.918 1.00 13.54 C ATOM 148 O PHE A 9 5.278 11.847 -18.577 1.00 15.53 O ATOM 149 CB PHE A 9 4.693 9.853 -16.641 1.00 72.43 C ATOM 150 CG PHE A 9 5.679 10.607 -15.796 1.00 21.42 C ATOM 151 CD1 PHE A 9 5.394 10.902 -14.473 1.00 13.54 C ATOM 152 CD2 PHE A 9 6.891 11.020 -16.324 1.00 63.14 C ATOM 153 CE1 PHE A 9 6.299 11.596 -13.692 1.00 22.23 C ATOM 154 CE2 PHE A 9 7.801 11.713 -15.548 1.00 52.12 C ATOM 155 CZ PHE A 9 7.504 12.002 -14.231 1.00 11.53 C ATOM 0 H PHE A 9 3.193 9.967 -19.156 1.00 14.20 H new ATOM 0 HA PHE A 9 2.943 11.088 -16.460 1.00 43.22 H new ATOM 0 HB2 PHE A 9 4.221 9.082 -16.033 1.00 72.43 H new ATOM 0 HB3 PHE A 9 5.228 9.344 -17.442 1.00 72.43 H new ATOM 0 HD1 PHE A 9 4.453 10.586 -14.047 1.00 13.54 H new ATOM 0 HD2 PHE A 9 7.128 10.798 -17.354 1.00 63.14 H new ATOM 0 HE1 PHE A 9 6.064 11.820 -12.662 1.00 22.23 H new ATOM 0 HE2 PHE A 9 8.743 12.028 -15.971 1.00 52.12 H new ATOM 0 HZ PHE A 9 8.213 12.545 -13.623 1.00 11.53 H new ATOM 165 N ASN A 10 3.620 13.117 -17.740 1.00 11.03 N ATOM 166 CA ASN A 10 4.125 14.355 -18.323 1.00 74.44 C ATOM 167 C ASN A 10 5.428 14.779 -17.654 1.00 43.54 C ATOM 168 O ASN A 10 5.461 15.057 -16.456 1.00 1.00 O ATOM 169 CB ASN A 10 3.083 15.468 -18.190 1.00 24.32 C ATOM 170 CG ASN A 10 3.415 16.675 -19.045 1.00 2.41 C ATOM 171 OD1 ASN A 10 4.550 17.152 -19.052 1.00 2.23 O ATOM 172 ND2 ASN A 10 2.423 17.176 -19.772 1.00 11.25 N ATOM 0 H ASN A 10 2.763 13.225 -17.197 1.00 11.03 H new ATOM 0 HA ASN A 10 4.322 14.176 -19.380 1.00 74.44 H new ATOM 0 HB2 ASN A 10 2.104 15.082 -18.475 1.00 24.32 H new ATOM 0 HB3 ASN A 10 3.013 15.774 -17.146 1.00 24.32 H new ATOM 0 HD21 ASN A 10 2.586 17.988 -20.367 1.00 11.25 H new ATOM 0 HD22 ASN A 10 1.498 16.749 -19.736 1.00 11.25 H new ATOM 179 N ALA A 11 6.501 14.828 -18.438 1.00 54.30 N ATOM 180 CA ALA A 11 7.806 15.222 -17.923 1.00 21.23 C ATOM 181 C ALA A 11 8.007 16.730 -18.031 1.00 21.54 C ATOM 182 O ALA A 11 8.798 17.313 -17.291 1.00 3.32 O ATOM 183 CB ALA A 11 8.911 14.486 -18.666 1.00 73.51 C ATOM 0 H ALA A 11 6.491 14.600 -19.432 1.00 54.30 H new ATOM 0 HA ALA A 11 7.849 14.951 -16.868 1.00 21.23 H new ATOM 0 HB1 ALA A 11 9.880 14.790 -18.271 1.00 73.51 H new ATOM 0 HB2 ALA A 11 8.786 13.411 -18.533 1.00 73.51 H new ATOM 0 HB3 ALA A 11 8.860 14.728 -19.727 1.00 73.51 H new ATOM 189 N GLU A 12 7.286 17.353 -18.957 1.00 43.32 N ATOM 190 CA GLU A 12 7.388 18.794 -19.162 1.00 20.53 C ATOM 191 C GLU A 12 6.929 19.553 -17.920 1.00 40.13 C ATOM 192 O GLU A 12 7.578 20.505 -17.485 1.00 73.22 O ATOM 193 CB GLU A 12 6.553 19.219 -20.371 1.00 44.43 C ATOM 194 CG GLU A 12 7.343 19.270 -21.668 1.00 60.55 C ATOM 195 CD GLU A 12 6.536 19.833 -22.822 1.00 14.34 C ATOM 196 OE1 GLU A 12 5.448 20.392 -22.568 1.00 71.40 O ATOM 197 OE2 GLU A 12 6.993 19.716 -23.978 1.00 55.11 O ATOM 0 H GLU A 12 6.626 16.884 -19.577 1.00 43.32 H new ATOM 0 HA GLU A 12 8.434 19.036 -19.349 1.00 20.53 H new ATOM 0 HB2 GLU A 12 5.721 18.525 -20.489 1.00 44.43 H new ATOM 0 HB3 GLU A 12 6.123 20.202 -20.178 1.00 44.43 H new ATOM 0 HG2 GLU A 12 8.235 19.880 -21.522 1.00 60.55 H new ATOM 0 HG3 GLU A 12 7.682 18.266 -21.922 1.00 60.55 H new ATOM 204 N LYS A 13 5.805 19.126 -17.355 1.00 22.05 N ATOM 205 CA LYS A 13 5.258 19.763 -16.163 1.00 54.50 C ATOM 206 C LYS A 13 5.789 19.098 -14.897 1.00 53.33 C ATOM 207 O LYS A 13 6.062 19.766 -13.901 1.00 51.51 O ATOM 208 CB LYS A 13 3.729 19.700 -16.182 1.00 73.34 C ATOM 209 CG LYS A 13 3.095 20.620 -17.211 1.00 15.12 C ATOM 210 CD LYS A 13 1.663 20.969 -16.839 1.00 41.13 C ATOM 211 CE LYS A 13 1.290 22.366 -17.310 1.00 11.50 C ATOM 212 NZ LYS A 13 1.532 23.390 -16.256 1.00 24.02 N ATOM 0 H LYS A 13 5.255 18.341 -17.704 1.00 22.05 H new ATOM 0 HA LYS A 13 5.573 20.807 -16.163 1.00 54.50 H new ATOM 0 HB2 LYS A 13 3.418 18.675 -16.383 1.00 73.34 H new ATOM 0 HB3 LYS A 13 3.351 19.959 -15.193 1.00 73.34 H new ATOM 0 HG2 LYS A 13 3.683 21.534 -17.295 1.00 15.12 H new ATOM 0 HG3 LYS A 13 3.111 20.139 -18.189 1.00 15.12 H new ATOM 0 HD2 LYS A 13 0.983 20.241 -17.282 1.00 41.13 H new ATOM 0 HD3 LYS A 13 1.540 20.903 -15.758 1.00 41.13 H new ATOM 0 HE2 LYS A 13 1.869 22.616 -18.199 1.00 11.50 H new ATOM 0 HE3 LYS A 13 0.239 22.383 -17.599 1.00 11.50 H new ATOM 0 HZ1 LYS A 13 1.265 24.329 -16.616 1.00 24.02 H new ATOM 0 HZ2 LYS A 13 0.960 23.166 -15.417 1.00 24.02 H new ATOM 0 HZ3 LYS A 13 2.540 23.392 -15.998 1.00 24.02 H new ATOM 226 N GLY A 14 5.934 17.777 -14.944 1.00 50.44 N ATOM 227 CA GLY A 14 6.433 17.045 -13.796 1.00 23.44 C ATOM 228 C GLY A 14 5.329 16.343 -13.031 1.00 34.13 C ATOM 229 O GLY A 14 5.310 16.358 -11.800 1.00 12.44 O ATOM 0 H GLY A 14 5.715 17.201 -15.757 1.00 50.44 H new ATOM 0 HA2 GLY A 14 7.165 16.309 -14.129 1.00 23.44 H new ATOM 0 HA3 GLY A 14 6.953 17.732 -13.129 1.00 23.44 H new ATOM 233 N TYR A 15 4.405 15.727 -13.760 1.00 41.23 N ATOM 234 CA TYR A 15 3.289 15.020 -13.143 1.00 4.22 C ATOM 235 C TYR A 15 2.917 13.780 -13.949 1.00 62.33 C ATOM 236 O TYR A 15 3.374 13.598 -15.077 1.00 53.41 O ATOM 237 CB TYR A 15 2.077 15.945 -13.020 1.00 43.13 C ATOM 238 CG TYR A 15 1.339 16.151 -14.324 1.00 12.45 C ATOM 239 CD1 TYR A 15 0.334 15.278 -14.721 1.00 30.31 C ATOM 240 CD2 TYR A 15 1.646 17.219 -15.158 1.00 23.12 C ATOM 241 CE1 TYR A 15 -0.343 15.462 -15.911 1.00 70.40 C ATOM 242 CE2 TYR A 15 0.974 17.411 -16.349 1.00 15.41 C ATOM 243 CZ TYR A 15 -0.020 16.530 -16.721 1.00 50.12 C ATOM 244 OH TYR A 15 -0.691 16.718 -17.908 1.00 35.34 O ATOM 0 H TYR A 15 4.407 15.703 -14.780 1.00 41.23 H new ATOM 0 HA TYR A 15 3.599 14.704 -12.147 1.00 4.22 H new ATOM 0 HB2 TYR A 15 1.388 15.532 -12.283 1.00 43.13 H new ATOM 0 HB3 TYR A 15 2.406 16.913 -12.641 1.00 43.13 H new ATOM 0 HD1 TYR A 15 0.078 14.441 -14.088 1.00 30.31 H new ATOM 0 HD2 TYR A 15 2.424 17.911 -14.870 1.00 23.12 H new ATOM 0 HE1 TYR A 15 -1.121 14.773 -16.205 1.00 70.40 H new ATOM 0 HE2 TYR A 15 1.225 18.246 -16.986 1.00 15.41 H new ATOM 0 HH TYR A 15 -0.343 17.516 -18.358 1.00 35.34 H new ATOM 254 N GLY A 16 2.083 12.928 -13.361 1.00 71.40 N ATOM 255 CA GLY A 16 1.662 11.715 -14.038 1.00 31.00 C ATOM 256 C GLY A 16 0.614 10.948 -13.255 1.00 44.05 C ATOM 257 O GLY A 16 0.283 11.311 -12.126 1.00 64.34 O ATOM 0 H GLY A 16 1.691 13.056 -12.428 1.00 71.40 H new ATOM 0 HA2 GLY A 16 1.263 11.970 -15.020 1.00 31.00 H new ATOM 0 HA3 GLY A 16 2.529 11.075 -14.203 1.00 31.00 H new ATOM 261 N PHE A 17 0.090 9.885 -13.856 1.00 54.34 N ATOM 262 CA PHE A 17 -0.929 9.066 -13.209 1.00 41.45 C ATOM 263 C PHE A 17 -0.723 7.589 -13.530 1.00 73.22 C ATOM 264 O PHE A 17 -0.655 7.200 -14.696 1.00 73.45 O ATOM 265 CB PHE A 17 -2.325 9.507 -13.653 1.00 74.25 C ATOM 266 CG PHE A 17 -2.750 10.826 -13.075 1.00 42.54 C ATOM 267 CD1 PHE A 17 -2.306 12.016 -13.630 1.00 62.24 C ATOM 268 CD2 PHE A 17 -3.592 10.878 -11.977 1.00 34.44 C ATOM 269 CE1 PHE A 17 -2.695 13.232 -13.101 1.00 43.12 C ATOM 270 CE2 PHE A 17 -3.985 12.091 -11.443 1.00 60.34 C ATOM 271 CZ PHE A 17 -3.535 13.269 -12.006 1.00 3.35 C ATOM 0 H PHE A 17 0.354 9.570 -14.790 1.00 54.34 H new ATOM 0 HA PHE A 17 -0.839 9.201 -12.131 1.00 41.45 H new ATOM 0 HB2 PHE A 17 -2.348 9.572 -14.741 1.00 74.25 H new ATOM 0 HB3 PHE A 17 -3.047 8.743 -13.364 1.00 74.25 H new ATOM 0 HD1 PHE A 17 -1.648 11.993 -14.486 1.00 62.24 H new ATOM 0 HD2 PHE A 17 -3.946 9.960 -11.532 1.00 34.44 H new ATOM 0 HE1 PHE A 17 -2.342 14.152 -13.544 1.00 43.12 H new ATOM 0 HE2 PHE A 17 -4.643 12.117 -10.587 1.00 60.34 H new ATOM 0 HZ PHE A 17 -3.840 14.218 -11.590 1.00 3.35 H new ATOM 281 N ILE A 18 -0.625 6.771 -12.487 1.00 43.53 N ATOM 282 CA ILE A 18 -0.427 5.337 -12.657 1.00 54.33 C ATOM 283 C ILE A 18 -1.746 4.582 -12.532 1.00 14.32 C ATOM 284 O ILE A 18 -2.665 5.030 -11.846 1.00 73.54 O ATOM 285 CB ILE A 18 0.570 4.780 -11.625 1.00 24.01 C ATOM 286 CG1 ILE A 18 1.882 5.565 -11.676 1.00 5.41 C ATOM 287 CG2 ILE A 18 0.822 3.301 -11.877 1.00 20.24 C ATOM 288 CD1 ILE A 18 2.646 5.552 -10.370 1.00 60.41 C ATOM 0 H ILE A 18 -0.680 7.077 -11.516 1.00 43.53 H new ATOM 0 HA ILE A 18 -0.020 5.191 -13.658 1.00 54.33 H new ATOM 0 HB ILE A 18 0.140 4.891 -10.630 1.00 24.01 H new ATOM 0 HG12 ILE A 18 2.514 5.150 -12.461 1.00 5.41 H new ATOM 0 HG13 ILE A 18 1.668 6.598 -11.952 1.00 5.41 H new ATOM 0 HG21 ILE A 18 1.529 2.922 -11.139 1.00 20.24 H new ATOM 0 HG22 ILE A 18 -0.117 2.753 -11.796 1.00 20.24 H new ATOM 0 HG23 ILE A 18 1.234 3.167 -12.877 1.00 20.24 H new ATOM 0 HD11 ILE A 18 3.565 6.128 -10.480 1.00 60.41 H new ATOM 0 HD12 ILE A 18 2.032 5.994 -9.585 1.00 60.41 H new ATOM 0 HD13 ILE A 18 2.892 4.524 -10.103 1.00 60.41 H new ATOM 300 N GLN A 19 -1.831 3.435 -13.197 1.00 64.21 N ATOM 301 CA GLN A 19 -3.037 2.617 -13.159 1.00 31.12 C ATOM 302 C GLN A 19 -2.707 1.178 -12.776 1.00 15.05 C ATOM 303 O GLN A 19 -1.753 0.593 -13.287 1.00 53.34 O ATOM 304 CB GLN A 19 -3.742 2.647 -14.516 1.00 14.02 C ATOM 305 CG GLN A 19 -3.699 4.007 -15.194 1.00 33.11 C ATOM 306 CD GLN A 19 -4.124 5.133 -14.272 1.00 33.44 C ATOM 307 OE1 GLN A 19 -3.392 6.239 -14.311 1.00 54.02 O flip ATOM 308 NE2 GLN A 19 -5.100 5.009 -13.531 1.00 44.33 N flip ATOM 0 H GLN A 19 -1.079 3.051 -13.769 1.00 64.21 H new ATOM 0 HA GLN A 19 -3.703 3.032 -12.402 1.00 31.12 H new ATOM 0 HB2 GLN A 19 -3.281 1.909 -15.172 1.00 14.02 H new ATOM 0 HB3 GLN A 19 -4.782 2.350 -14.382 1.00 14.02 H new ATOM 0 HG2 GLN A 19 -2.687 4.198 -15.552 1.00 33.11 H new ATOM 0 HG3 GLN A 19 -4.350 3.993 -16.068 1.00 33.11 H new ATOM 0 HE21 GLN A 19 -5.635 4.141 -13.533 1.00 44.33 H new ATOM 0 HE22 GLN A 19 -5.373 5.775 -12.915 1.00 44.33 H new ATOM 385 N ASP A 25 -6.793 5.837 -9.563 1.00 42.30 N ATOM 386 CA ASP A 25 -6.391 7.209 -9.854 1.00 22.45 C ATOM 387 C ASP A 25 -5.415 7.724 -8.800 1.00 60.40 C ATOM 388 O ASP A 25 -5.823 8.196 -7.739 1.00 21.32 O ATOM 389 CB ASP A 25 -7.618 8.119 -9.919 1.00 3.53 C ATOM 390 CG ASP A 25 -7.900 8.610 -11.325 1.00 55.10 C ATOM 391 OD1 ASP A 25 -7.517 7.910 -12.285 1.00 41.44 O ATOM 392 OD2 ASP A 25 -8.505 9.694 -11.465 1.00 44.33 O ATOM 0 HA ASP A 25 -5.890 7.218 -10.822 1.00 22.45 H new ATOM 0 HB2 ASP A 25 -8.488 7.579 -9.545 1.00 3.53 H new ATOM 0 HB3 ASP A 25 -7.467 8.975 -9.262 1.00 3.53 H new ATOM 397 N VAL A 26 -4.123 7.628 -9.100 1.00 55.20 N ATOM 398 CA VAL A 26 -3.089 8.084 -8.179 1.00 50.23 C ATOM 399 C VAL A 26 -2.353 9.297 -8.737 1.00 2.21 C ATOM 400 O VAL A 26 -2.147 9.410 -9.945 1.00 41.44 O ATOM 401 CB VAL A 26 -2.069 6.969 -7.885 1.00 24.25 C ATOM 402 CG1 VAL A 26 -0.817 7.153 -8.729 1.00 2.43 C ATOM 403 CG2 VAL A 26 -1.723 6.941 -6.403 1.00 74.13 C ATOM 0 H VAL A 26 -3.768 7.239 -9.973 1.00 55.20 H new ATOM 0 HA VAL A 26 -3.590 8.362 -7.252 1.00 50.23 H new ATOM 0 HB VAL A 26 -2.518 6.012 -8.149 1.00 24.25 H new ATOM 0 HG11 VAL A 26 -0.108 6.355 -8.507 1.00 2.43 H new ATOM 0 HG12 VAL A 26 -1.082 7.119 -9.786 1.00 2.43 H new ATOM 0 HG13 VAL A 26 -0.362 8.117 -8.500 1.00 2.43 H new ATOM 0 HG21 VAL A 26 -1.001 6.147 -6.213 1.00 74.13 H new ATOM 0 HG22 VAL A 26 -1.294 7.899 -6.111 1.00 74.13 H new ATOM 0 HG23 VAL A 26 -2.626 6.756 -5.822 1.00 74.13 H new ATOM 413 N PHE A 27 -1.957 10.203 -7.848 1.00 75.51 N ATOM 414 CA PHE A 27 -1.244 11.409 -8.251 1.00 62.31 C ATOM 415 C PHE A 27 0.256 11.257 -8.017 1.00 24.12 C ATOM 416 O PHE A 27 0.706 11.102 -6.881 1.00 44.34 O ATOM 417 CB PHE A 27 -1.772 12.621 -7.481 1.00 24.44 C ATOM 418 CG PHE A 27 -1.760 13.891 -8.281 1.00 51.42 C ATOM 419 CD1 PHE A 27 -0.608 14.308 -8.928 1.00 4.25 C ATOM 420 CD2 PHE A 27 -2.902 14.670 -8.387 1.00 23.51 C ATOM 421 CE1 PHE A 27 -0.594 15.477 -9.665 1.00 64.14 C ATOM 422 CE2 PHE A 27 -2.894 15.839 -9.124 1.00 22.24 C ATOM 423 CZ PHE A 27 -1.738 16.244 -9.763 1.00 31.34 C ATOM 0 H PHE A 27 -2.118 10.124 -6.844 1.00 75.51 H new ATOM 0 HA PHE A 27 -1.414 11.563 -9.317 1.00 62.31 H new ATOM 0 HB2 PHE A 27 -2.791 12.417 -7.153 1.00 24.44 H new ATOM 0 HB3 PHE A 27 -1.170 12.761 -6.583 1.00 24.44 H new ATOM 0 HD1 PHE A 27 0.290 13.712 -8.856 1.00 4.25 H new ATOM 0 HD2 PHE A 27 -3.808 14.360 -7.888 1.00 23.51 H new ATOM 0 HE1 PHE A 27 0.311 15.790 -10.164 1.00 64.14 H new ATOM 0 HE2 PHE A 27 -3.791 16.436 -9.200 1.00 22.24 H new ATOM 0 HZ PHE A 27 -1.729 17.158 -10.338 1.00 31.34 H new ATOM 433 N VAL A 28 1.026 11.301 -9.100 1.00 11.52 N ATOM 434 CA VAL A 28 2.475 11.170 -9.014 1.00 24.43 C ATOM 435 C VAL A 28 3.175 12.350 -9.678 1.00 61.23 C ATOM 436 O VAL A 28 2.716 12.863 -10.699 1.00 14.30 O ATOM 437 CB VAL A 28 2.960 9.863 -9.670 1.00 41.44 C ATOM 438 CG1 VAL A 28 1.957 8.744 -9.438 1.00 13.22 C ATOM 439 CG2 VAL A 28 3.202 10.073 -11.158 1.00 10.14 C ATOM 0 H VAL A 28 0.670 11.426 -10.047 1.00 11.52 H new ATOM 0 HA VAL A 28 2.729 11.152 -7.954 1.00 24.43 H new ATOM 0 HB VAL A 28 3.904 9.573 -9.208 1.00 41.44 H new ATOM 0 HG11 VAL A 28 2.317 7.829 -9.909 1.00 13.22 H new ATOM 0 HG12 VAL A 28 1.838 8.578 -8.367 1.00 13.22 H new ATOM 0 HG13 VAL A 28 0.996 9.021 -9.871 1.00 13.22 H new ATOM 0 HG21 VAL A 28 3.544 9.140 -11.606 1.00 10.14 H new ATOM 0 HG22 VAL A 28 2.274 10.387 -11.637 1.00 10.14 H new ATOM 0 HG23 VAL A 28 3.961 10.843 -11.298 1.00 10.14 H new ATOM 449 N HIS A 29 4.290 12.776 -9.093 1.00 60.21 N ATOM 450 CA HIS A 29 5.055 13.896 -9.629 1.00 60.14 C ATOM 451 C HIS A 29 6.486 13.473 -9.950 1.00 14.04 C ATOM 452 O HIS A 29 6.980 12.473 -9.428 1.00 54.12 O ATOM 453 CB HIS A 29 5.065 15.057 -8.635 1.00 14.12 C ATOM 454 CG HIS A 29 4.009 16.085 -8.904 1.00 44.33 C ATOM 455 ND1 HIS A 29 4.075 17.375 -8.421 1.00 54.11 N ATOM 456 CD2 HIS A 29 2.859 16.008 -9.613 1.00 40.54 C ATOM 457 CE1 HIS A 29 3.009 18.047 -8.820 1.00 21.33 C ATOM 458 NE2 HIS A 29 2.256 17.240 -9.545 1.00 53.23 N ATOM 0 H HIS A 29 4.684 12.363 -8.248 1.00 60.21 H new ATOM 0 HA HIS A 29 4.576 14.222 -10.552 1.00 60.14 H new ATOM 0 HB2 HIS A 29 4.929 14.663 -7.628 1.00 14.12 H new ATOM 0 HB3 HIS A 29 6.043 15.538 -8.660 1.00 14.12 H new ATOM 0 HD2 HIS A 29 2.485 15.140 -10.135 1.00 40.54 H new ATOM 0 HE1 HIS A 29 2.791 19.080 -8.592 1.00 21.33 H new ATOM 0 HE2 HIS A 29 1.370 17.491 -9.984 1.00 53.23 H new ATOM 466 N PHE A 30 7.146 14.240 -10.811 1.00 14.43 N ATOM 467 CA PHE A 30 8.519 13.944 -11.202 1.00 12.31 C ATOM 468 C PHE A 30 9.429 13.871 -9.979 1.00 51.52 C ATOM 469 O PHE A 30 10.493 13.253 -10.018 1.00 62.02 O ATOM 470 CB PHE A 30 9.035 15.007 -12.174 1.00 3.44 C ATOM 471 CG PHE A 30 9.416 16.297 -11.504 1.00 62.12 C ATOM 472 CD1 PHE A 30 8.447 17.117 -10.949 1.00 3.02 C ATOM 473 CD2 PHE A 30 10.743 16.689 -11.430 1.00 21.32 C ATOM 474 CE1 PHE A 30 8.795 18.304 -10.333 1.00 41.41 C ATOM 475 CE2 PHE A 30 11.097 17.875 -10.815 1.00 20.11 C ATOM 476 CZ PHE A 30 10.122 18.683 -10.265 1.00 14.31 C ATOM 0 H PHE A 30 6.752 15.071 -11.251 1.00 14.43 H new ATOM 0 HA PHE A 30 8.528 12.973 -11.698 1.00 12.31 H new ATOM 0 HB2 PHE A 30 9.902 14.613 -12.705 1.00 3.44 H new ATOM 0 HB3 PHE A 30 8.267 15.208 -12.921 1.00 3.44 H new ATOM 0 HD1 PHE A 30 7.408 16.825 -10.998 1.00 3.02 H new ATOM 0 HD2 PHE A 30 11.510 16.060 -11.858 1.00 21.32 H new ATOM 0 HE1 PHE A 30 8.030 18.935 -9.905 1.00 41.41 H new ATOM 0 HE2 PHE A 30 12.135 18.169 -10.765 1.00 20.11 H new ATOM 0 HZ PHE A 30 10.396 19.610 -9.783 1.00 14.31 H new ATOM 486 N THR A 31 9.003 14.509 -8.893 1.00 31.31 N ATOM 487 CA THR A 31 9.779 14.519 -7.659 1.00 74.41 C ATOM 488 C THR A 31 9.310 13.425 -6.706 1.00 71.23 C ATOM 489 O THR A 31 9.541 13.499 -5.500 1.00 24.51 O ATOM 490 CB THR A 31 9.683 15.881 -6.946 1.00 74.41 C ATOM 491 OG1 THR A 31 10.562 15.905 -5.816 1.00 51.12 O ATOM 492 CG2 THR A 31 8.257 16.154 -6.492 1.00 12.24 C ATOM 0 H THR A 31 8.125 15.025 -8.843 1.00 31.31 H new ATOM 0 HA THR A 31 10.817 14.335 -7.937 1.00 74.41 H new ATOM 0 HB THR A 31 9.978 16.658 -7.651 1.00 74.41 H new ATOM 0 HG1 THR A 31 10.502 15.052 -5.337 1.00 51.12 H new ATOM 0 HG21 THR A 31 8.213 17.121 -5.991 1.00 12.24 H new ATOM 0 HG22 THR A 31 7.595 16.164 -7.358 1.00 12.24 H new ATOM 0 HG23 THR A 31 7.939 15.373 -5.801 1.00 12.24 H new ATOM 500 N ALA A 32 8.650 12.410 -7.256 1.00 5.31 N ATOM 501 CA ALA A 32 8.152 11.300 -6.454 1.00 72.45 C ATOM 502 C ALA A 32 8.712 9.971 -6.949 1.00 63.52 C ATOM 503 O ALA A 32 8.459 8.921 -6.357 1.00 62.23 O ATOM 504 CB ALA A 32 6.631 11.274 -6.476 1.00 53.15 C ATOM 0 H ALA A 32 8.448 12.334 -8.253 1.00 5.31 H new ATOM 0 HA ALA A 32 8.488 11.447 -5.427 1.00 72.45 H new ATOM 0 HB1 ALA A 32 6.273 10.440 -5.873 1.00 53.15 H new ATOM 0 HB2 ALA A 32 6.245 12.208 -6.069 1.00 53.15 H new ATOM 0 HB3 ALA A 32 6.284 11.155 -7.502 1.00 53.15 H new ATOM 510 N ILE A 33 9.473 10.023 -8.037 1.00 44.00 N ATOM 511 CA ILE A 33 10.070 8.823 -8.610 1.00 75.33 C ATOM 512 C ILE A 33 11.449 8.557 -8.017 1.00 33.55 C ATOM 513 O ILE A 33 12.280 9.459 -7.924 1.00 52.24 O ATOM 514 CB ILE A 33 10.195 8.932 -10.141 1.00 53.44 C ATOM 515 CG1 ILE A 33 8.810 9.057 -10.780 1.00 41.24 C ATOM 516 CG2 ILE A 33 10.935 7.727 -10.700 1.00 61.50 C ATOM 517 CD1 ILE A 33 8.369 10.489 -10.992 1.00 60.41 C ATOM 0 H ILE A 33 9.691 10.884 -8.539 1.00 44.00 H new ATOM 0 HA ILE A 33 9.406 7.994 -8.366 1.00 75.33 H new ATOM 0 HB ILE A 33 10.768 9.828 -10.381 1.00 53.44 H new ATOM 0 HG12 ILE A 33 8.814 8.541 -11.740 1.00 41.24 H new ATOM 0 HG13 ILE A 33 8.080 8.550 -10.148 1.00 41.24 H new ATOM 0 HG21 ILE A 33 11.015 7.819 -11.783 1.00 61.50 H new ATOM 0 HG22 ILE A 33 11.933 7.679 -10.265 1.00 61.50 H new ATOM 0 HG23 ILE A 33 10.388 6.817 -10.453 1.00 61.50 H new ATOM 0 HD11 ILE A 33 7.379 10.501 -11.448 1.00 60.41 H new ATOM 0 HD12 ILE A 33 8.333 11.004 -10.032 1.00 60.41 H new ATOM 0 HD13 ILE A 33 9.077 10.994 -11.648 1.00 60.41 H new ATOM 529 N GLU A 34 11.685 7.311 -7.617 1.00 34.30 N ATOM 530 CA GLU A 34 12.964 6.926 -7.033 1.00 61.10 C ATOM 531 C GLU A 34 13.687 5.918 -7.922 1.00 73.11 C ATOM 532 O GLU A 34 13.565 4.708 -7.733 1.00 10.13 O ATOM 533 CB GLU A 34 12.756 6.334 -5.637 1.00 54.15 C ATOM 534 CG GLU A 34 11.839 7.165 -4.755 1.00 30.51 C ATOM 535 CD GLU A 34 12.478 7.529 -3.429 1.00 63.30 C ATOM 536 OE1 GLU A 34 12.634 6.629 -2.578 1.00 21.42 O ATOM 537 OE2 GLU A 34 12.823 8.715 -3.243 1.00 62.43 O ATOM 0 H GLU A 34 11.007 6.552 -7.687 1.00 34.30 H new ATOM 0 HA GLU A 34 13.581 7.821 -6.952 1.00 61.10 H new ATOM 0 HB2 GLU A 34 12.341 5.331 -5.735 1.00 54.15 H new ATOM 0 HB3 GLU A 34 13.724 6.232 -5.147 1.00 54.15 H new ATOM 0 HG2 GLU A 34 11.562 8.077 -5.283 1.00 30.51 H new ATOM 0 HG3 GLU A 34 10.918 6.611 -4.571 1.00 30.51 H new ATOM 650 N ASN A 42 8.205 5.246 -17.851 1.00 60.51 N ATOM 651 CA ASN A 42 7.928 4.944 -19.251 1.00 12.41 C ATOM 652 C ASN A 42 6.461 4.573 -19.447 1.00 41.12 C ATOM 653 O ASN A 42 5.937 3.695 -18.763 1.00 75.13 O ATOM 654 CB ASN A 42 8.824 3.803 -19.736 1.00 32.12 C ATOM 655 CG ASN A 42 10.286 4.037 -19.410 1.00 1.34 C ATOM 656 OD1 ASN A 42 11.055 4.501 -20.252 1.00 31.10 O ATOM 657 ND2 ASN A 42 10.677 3.717 -18.182 1.00 20.44 N ATOM 0 HA ASN A 42 8.140 5.837 -19.838 1.00 12.41 H new ATOM 0 HB2 ASN A 42 8.498 2.869 -19.279 1.00 32.12 H new ATOM 0 HB3 ASN A 42 8.709 3.687 -20.814 1.00 32.12 H new ATOM 0 HD21 ASN A 42 11.649 3.853 -17.905 1.00 20.44 H new ATOM 0 HD22 ASN A 42 10.005 3.335 -17.516 1.00 20.44 H new ATOM 664 N GLU A 43 5.806 5.248 -20.387 1.00 11.14 N ATOM 665 CA GLU A 43 4.400 4.989 -20.672 1.00 72.34 C ATOM 666 C GLU A 43 4.184 3.530 -21.065 1.00 25.21 C ATOM 667 O GLU A 43 4.885 2.997 -21.924 1.00 70.05 O ATOM 668 CB GLU A 43 3.906 5.908 -21.792 1.00 31.42 C ATOM 669 CG GLU A 43 2.549 5.513 -22.349 1.00 72.33 C ATOM 670 CD GLU A 43 2.082 6.437 -23.457 1.00 72.31 C ATOM 671 OE1 GLU A 43 2.917 6.819 -24.303 1.00 10.52 O ATOM 672 OE2 GLU A 43 0.880 6.777 -23.478 1.00 62.21 O ATOM 0 H GLU A 43 6.226 5.977 -20.963 1.00 11.14 H new ATOM 0 HA GLU A 43 3.829 5.192 -19.766 1.00 72.34 H new ATOM 0 HB2 GLU A 43 3.851 6.929 -21.415 1.00 31.42 H new ATOM 0 HB3 GLU A 43 4.636 5.906 -22.601 1.00 31.42 H new ATOM 0 HG2 GLU A 43 2.599 4.493 -22.729 1.00 72.33 H new ATOM 0 HG3 GLU A 43 1.815 5.517 -21.544 1.00 72.33 H new ATOM 679 N GLY A 44 3.209 2.889 -20.427 1.00 44.01 N ATOM 680 CA GLY A 44 2.919 1.498 -20.722 1.00 1.11 C ATOM 681 C GLY A 44 3.836 0.545 -19.982 1.00 23.21 C ATOM 682 O GLY A 44 3.806 -0.663 -20.217 1.00 2.43 O ATOM 0 H GLY A 44 2.615 3.308 -19.711 1.00 44.01 H new ATOM 0 HA2 GLY A 44 1.884 1.282 -20.456 1.00 1.11 H new ATOM 0 HA3 GLY A 44 3.014 1.330 -21.795 1.00 1.11 H new ATOM 686 N GLU A 45 4.655 1.089 -19.087 1.00 30.23 N ATOM 687 CA GLU A 45 5.587 0.277 -18.312 1.00 53.43 C ATOM 688 C GLU A 45 5.068 0.057 -16.894 1.00 52.42 C ATOM 689 O GLU A 45 4.211 0.799 -16.412 1.00 42.43 O ATOM 690 CB GLU A 45 6.963 0.945 -18.266 1.00 15.22 C ATOM 691 CG GLU A 45 8.028 0.097 -17.592 1.00 44.23 C ATOM 692 CD GLU A 45 9.417 0.359 -18.143 1.00 54.22 C ATOM 693 OE1 GLU A 45 9.635 0.109 -19.347 1.00 11.21 O ATOM 694 OE2 GLU A 45 10.285 0.815 -17.370 1.00 31.14 O ATOM 0 H GLU A 45 4.692 2.087 -18.881 1.00 30.23 H new ATOM 0 HA GLU A 45 5.678 -0.693 -18.801 1.00 53.43 H new ATOM 0 HB2 GLU A 45 7.281 1.172 -19.283 1.00 15.22 H new ATOM 0 HB3 GLU A 45 6.879 1.895 -17.738 1.00 15.22 H new ATOM 0 HG2 GLU A 45 8.022 0.297 -16.521 1.00 44.23 H new ATOM 0 HG3 GLU A 45 7.783 -0.957 -17.721 1.00 44.23 H new ATOM 701 N HIS A 46 5.593 -0.968 -16.231 1.00 34.13 N ATOM 702 CA HIS A 46 5.183 -1.287 -14.868 1.00 1.35 C ATOM 703 C HIS A 46 6.006 -0.497 -13.854 1.00 42.03 C ATOM 704 O HIS A 46 7.210 -0.307 -14.030 1.00 12.10 O ATOM 705 CB HIS A 46 5.332 -2.786 -14.605 1.00 55.32 C ATOM 706 CG HIS A 46 4.888 -3.641 -15.752 1.00 23.22 C ATOM 707 ND1 HIS A 46 3.676 -4.299 -15.776 1.00 4.50 N ATOM 708 CD2 HIS A 46 5.502 -3.944 -16.920 1.00 1.04 C ATOM 709 CE1 HIS A 46 3.565 -4.970 -16.908 1.00 73.01 C ATOM 710 NE2 HIS A 46 4.659 -4.771 -17.620 1.00 62.22 N ATOM 0 H HIS A 46 6.303 -1.592 -16.615 1.00 34.13 H new ATOM 0 HA HIS A 46 4.135 -1.008 -14.756 1.00 1.35 H new ATOM 0 HB2 HIS A 46 6.376 -3.006 -14.381 1.00 55.32 H new ATOM 0 HB3 HIS A 46 4.754 -3.051 -13.720 1.00 55.32 H new ATOM 0 HD2 HIS A 46 6.474 -3.599 -17.241 1.00 1.04 H new ATOM 0 HE1 HIS A 46 2.722 -5.578 -17.202 1.00 73.01 H new ATOM 0 HE2 HIS A 46 4.847 -5.167 -18.541 1.00 62.22 H new ATOM 718 N VAL A 47 5.349 -0.038 -12.794 1.00 31.32 N ATOM 719 CA VAL A 47 6.020 0.731 -11.752 1.00 74.44 C ATOM 720 C VAL A 47 5.235 0.688 -10.446 1.00 53.11 C ATOM 721 O VAL A 47 4.006 0.745 -10.448 1.00 14.14 O ATOM 722 CB VAL A 47 6.213 2.199 -12.175 1.00 55.10 C ATOM 723 CG1 VAL A 47 7.388 2.330 -13.132 1.00 32.42 C ATOM 724 CG2 VAL A 47 4.939 2.744 -12.804 1.00 61.54 C ATOM 0 H VAL A 47 4.352 -0.185 -12.634 1.00 31.32 H new ATOM 0 HA VAL A 47 6.997 0.273 -11.600 1.00 74.44 H new ATOM 0 HB VAL A 47 6.433 2.789 -11.285 1.00 55.10 H new ATOM 0 HG11 VAL A 47 7.508 3.374 -13.420 1.00 32.42 H new ATOM 0 HG12 VAL A 47 8.297 1.981 -12.642 1.00 32.42 H new ATOM 0 HG13 VAL A 47 7.202 1.728 -14.021 1.00 32.42 H new ATOM 0 HG21 VAL A 47 5.093 3.782 -13.097 1.00 61.54 H new ATOM 0 HG22 VAL A 47 4.686 2.153 -13.684 1.00 61.54 H new ATOM 0 HG23 VAL A 47 4.124 2.688 -12.082 1.00 61.54 H new ATOM 734 N GLU A 48 5.954 0.588 -9.333 1.00 21.13 N ATOM 735 CA GLU A 48 5.324 0.537 -8.019 1.00 12.53 C ATOM 736 C GLU A 48 5.324 1.915 -7.362 1.00 24.22 C ATOM 737 O GLU A 48 6.370 2.550 -7.226 1.00 64.21 O ATOM 738 CB GLU A 48 6.046 -0.468 -7.120 1.00 63.52 C ATOM 739 CG GLU A 48 5.743 -0.292 -5.642 1.00 12.11 C ATOM 740 CD GLU A 48 6.404 -1.350 -4.780 1.00 50.01 C ATOM 741 OE1 GLU A 48 7.650 -1.431 -4.793 1.00 2.21 O ATOM 742 OE2 GLU A 48 5.676 -2.097 -4.094 1.00 10.24 O ATOM 0 H GLU A 48 6.973 0.541 -9.315 1.00 21.13 H new ATOM 0 HA GLU A 48 4.291 0.216 -8.153 1.00 12.53 H new ATOM 0 HB2 GLU A 48 5.767 -1.478 -7.421 1.00 63.52 H new ATOM 0 HB3 GLU A 48 7.121 -0.374 -7.275 1.00 63.52 H new ATOM 0 HG2 GLU A 48 6.079 0.694 -5.321 1.00 12.11 H new ATOM 0 HG3 GLU A 48 4.664 -0.327 -5.490 1.00 12.11 H new ATOM 749 N PHE A 49 4.144 2.371 -6.956 1.00 71.13 N ATOM 750 CA PHE A 49 4.007 3.673 -6.315 1.00 52.40 C ATOM 751 C PHE A 49 3.441 3.529 -4.905 1.00 75.35 C ATOM 752 O PHE A 49 2.624 2.647 -4.642 1.00 31.14 O ATOM 753 CB PHE A 49 3.103 4.583 -7.149 1.00 13.50 C ATOM 754 CG PHE A 49 1.773 3.968 -7.479 1.00 60.12 C ATOM 755 CD1 PHE A 49 1.649 3.081 -8.537 1.00 13.32 C ATOM 756 CD2 PHE A 49 0.648 4.275 -6.732 1.00 14.32 C ATOM 757 CE1 PHE A 49 0.426 2.514 -8.843 1.00 42.21 C ATOM 758 CE2 PHE A 49 -0.578 3.711 -7.033 1.00 64.22 C ATOM 759 CZ PHE A 49 -0.688 2.828 -8.090 1.00 10.33 C ATOM 0 H PHE A 49 3.269 1.858 -7.060 1.00 71.13 H new ATOM 0 HA PHE A 49 4.998 4.122 -6.245 1.00 52.40 H new ATOM 0 HB2 PHE A 49 2.939 5.514 -6.607 1.00 13.50 H new ATOM 0 HB3 PHE A 49 3.616 4.840 -8.076 1.00 13.50 H new ATOM 0 HD1 PHE A 49 2.517 2.830 -9.129 1.00 13.32 H new ATOM 0 HD2 PHE A 49 0.729 4.964 -5.904 1.00 14.32 H new ATOM 0 HE1 PHE A 49 0.342 1.826 -9.671 1.00 42.21 H new ATOM 0 HE2 PHE A 49 -1.448 3.960 -6.443 1.00 64.22 H new ATOM 0 HZ PHE A 49 -1.644 2.384 -8.327 1.00 10.33 H new ATOM 769 N GLU A 50 3.882 4.401 -4.004 1.00 74.05 N ATOM 770 CA GLU A 50 3.420 4.369 -2.622 1.00 11.33 C ATOM 771 C GLU A 50 2.454 5.517 -2.344 1.00 53.33 C ATOM 772 O GLU A 50 2.871 6.647 -2.091 1.00 0.43 O ATOM 773 CB GLU A 50 4.609 4.446 -1.662 1.00 20.32 C ATOM 774 CG GLU A 50 5.284 3.106 -1.421 1.00 32.13 C ATOM 775 CD GLU A 50 5.453 2.300 -2.694 1.00 53.22 C ATOM 776 OE1 GLU A 50 4.478 1.639 -3.111 1.00 3.31 O ATOM 777 OE2 GLU A 50 6.558 2.330 -3.274 1.00 3.23 O ATOM 0 H GLU A 50 4.558 5.138 -4.206 1.00 74.05 H new ATOM 0 HA GLU A 50 2.894 3.428 -2.464 1.00 11.33 H new ATOM 0 HB2 GLU A 50 5.343 5.146 -2.061 1.00 20.32 H new ATOM 0 HB3 GLU A 50 4.269 4.849 -0.708 1.00 20.32 H new ATOM 0 HG2 GLU A 50 6.262 3.272 -0.968 1.00 32.13 H new ATOM 0 HG3 GLU A 50 4.696 2.530 -0.707 1.00 32.13 H new ATOM 784 N VAL A 51 1.159 5.219 -2.395 1.00 23.01 N ATOM 785 CA VAL A 51 0.133 6.225 -2.149 1.00 33.31 C ATOM 786 C VAL A 51 0.211 6.752 -0.721 1.00 1.04 C ATOM 787 O VAL A 51 0.148 5.984 0.239 1.00 42.12 O ATOM 788 CB VAL A 51 -1.278 5.660 -2.399 1.00 71.51 C ATOM 789 CG1 VAL A 51 -1.395 5.123 -3.818 1.00 2.23 C ATOM 790 CG2 VAL A 51 -1.606 4.577 -1.382 1.00 62.42 C ATOM 0 H VAL A 51 0.796 4.289 -2.604 1.00 23.01 H new ATOM 0 HA VAL A 51 0.318 7.043 -2.846 1.00 33.31 H new ATOM 0 HB VAL A 51 -2.000 6.468 -2.281 1.00 71.51 H new ATOM 0 HG11 VAL A 51 -2.399 4.728 -3.976 1.00 2.23 H new ATOM 0 HG12 VAL A 51 -1.206 5.928 -4.528 1.00 2.23 H new ATOM 0 HG13 VAL A 51 -0.665 4.328 -3.968 1.00 2.23 H new ATOM 0 HG21 VAL A 51 -2.606 4.189 -1.573 1.00 62.42 H new ATOM 0 HG22 VAL A 51 -0.881 3.768 -1.466 1.00 62.42 H new ATOM 0 HG23 VAL A 51 -1.566 4.997 -0.377 1.00 62.42 H new ATOM 800 N GLU A 52 0.348 8.068 -0.588 1.00 24.40 N ATOM 801 CA GLU A 52 0.436 8.697 0.724 1.00 13.43 C ATOM 802 C GLU A 52 -0.746 9.634 0.958 1.00 34.21 C ATOM 803 O GLU A 52 -1.422 10.066 0.024 1.00 14.24 O ATOM 804 CB GLU A 52 1.748 9.472 0.856 1.00 3.53 C ATOM 805 CG GLU A 52 2.891 8.643 1.418 1.00 11.32 C ATOM 806 CD GLU A 52 2.530 7.963 2.724 1.00 25.24 C ATOM 807 OE1 GLU A 52 2.013 6.827 2.679 1.00 2.25 O ATOM 808 OE2 GLU A 52 2.766 8.567 3.792 1.00 24.50 O ATOM 0 H GLU A 52 0.400 8.718 -1.372 1.00 24.40 H new ATOM 0 HA GLU A 52 0.410 7.910 1.478 1.00 13.43 H new ATOM 0 HB2 GLU A 52 2.035 9.854 -0.124 1.00 3.53 H new ATOM 0 HB3 GLU A 52 1.586 10.336 1.500 1.00 3.53 H new ATOM 0 HG2 GLU A 52 3.181 7.888 0.687 1.00 11.32 H new ATOM 0 HG3 GLU A 52 3.758 9.285 1.574 1.00 11.32 H new ATOM 815 N PRO A 53 -1.003 9.955 2.235 1.00 61.41 N ATOM 816 CA PRO A 53 -2.103 10.842 2.622 1.00 12.53 C ATOM 817 C PRO A 53 -1.855 12.288 2.206 1.00 13.42 C ATOM 818 O PRO A 53 -2.259 12.711 1.124 1.00 55.11 O ATOM 819 CB PRO A 53 -2.135 10.723 4.148 1.00 1.01 C ATOM 820 CG PRO A 53 -0.749 10.330 4.526 1.00 4.02 C ATOM 821 CD PRO A 53 -0.238 9.476 3.399 1.00 72.12 C ATOM 0 HA PRO A 53 -3.040 10.564 2.139 1.00 12.53 H new ATOM 0 HB2 PRO A 53 -2.420 11.667 4.613 1.00 1.01 H new ATOM 0 HB3 PRO A 53 -2.860 9.977 4.472 1.00 1.01 H new ATOM 0 HG2 PRO A 53 -0.119 11.208 4.666 1.00 4.02 H new ATOM 0 HG3 PRO A 53 -0.742 9.779 5.467 1.00 4.02 H new ATOM 0 HD2 PRO A 53 0.835 9.602 3.254 1.00 72.12 H new ATOM 0 HD3 PRO A 53 -0.413 8.417 3.586 1.00 72.12 H new ATOM 829 N GLY A 54 -1.187 13.043 3.074 1.00 73.03 N ATOM 830 CA GLY A 54 -0.897 14.434 2.777 1.00 21.43 C ATOM 831 C GLY A 54 0.256 14.591 1.805 1.00 34.14 C ATOM 832 O GLY A 54 1.249 15.250 2.112 1.00 40.44 O ATOM 0 H GLY A 54 -0.842 12.716 3.977 1.00 73.03 H new ATOM 0 HA2 GLY A 54 -1.786 14.906 2.360 1.00 21.43 H new ATOM 0 HA3 GLY A 54 -0.662 14.959 3.703 1.00 21.43 H new ATOM 836 N ARG A 55 0.125 13.983 0.631 1.00 35.51 N ATOM 837 CA ARG A 55 1.165 14.056 -0.388 1.00 32.23 C ATOM 838 C ARG A 55 0.575 14.445 -1.740 1.00 71.51 C ATOM 839 O ARG A 55 1.151 15.248 -2.472 1.00 54.41 O ATOM 840 CB ARG A 55 1.891 12.714 -0.503 1.00 2.43 C ATOM 841 CG ARG A 55 3.206 12.667 0.258 1.00 21.42 C ATOM 842 CD ARG A 55 4.211 13.661 -0.303 1.00 32.23 C ATOM 843 NE ARG A 55 4.878 14.419 0.752 1.00 10.02 N ATOM 844 CZ ARG A 55 5.714 15.425 0.518 1.00 35.22 C ATOM 845 NH1 ARG A 55 5.982 15.792 -0.727 1.00 64.42 N ATOM 846 NH2 ARG A 55 6.282 16.066 1.531 1.00 14.43 N ATOM 0 H ARG A 55 -0.691 13.434 0.362 1.00 35.51 H new ATOM 0 HA ARG A 55 1.879 14.823 -0.089 1.00 32.23 H new ATOM 0 HB2 ARG A 55 1.238 11.924 -0.132 1.00 2.43 H new ATOM 0 HB3 ARG A 55 2.082 12.502 -1.555 1.00 2.43 H new ATOM 0 HG2 ARG A 55 3.026 12.885 1.311 1.00 21.42 H new ATOM 0 HG3 ARG A 55 3.621 11.660 0.207 1.00 21.42 H new ATOM 0 HD2 ARG A 55 4.957 13.129 -0.894 1.00 32.23 H new ATOM 0 HD3 ARG A 55 3.702 14.349 -0.978 1.00 32.23 H new ATOM 0 HE ARG A 55 4.692 14.162 1.721 1.00 10.02 H new ATOM 0 HH11 ARG A 55 5.546 15.302 -1.508 1.00 64.42 H new ATOM 0 HH12 ARG A 55 6.624 16.565 -0.904 1.00 64.42 H new ATOM 0 HH21 ARG A 55 6.077 15.787 2.490 1.00 14.43 H new ATOM 0 HH22 ARG A 55 6.924 16.838 1.351 1.00 14.43 H new ATOM 860 N GLY A 56 -0.578 13.867 -2.065 1.00 62.05 N ATOM 861 CA GLY A 56 -1.226 14.165 -3.329 1.00 71.22 C ATOM 862 C GLY A 56 -2.351 15.170 -3.181 1.00 44.52 C ATOM 863 O GLY A 56 -3.140 15.096 -2.240 1.00 62.34 O ATOM 0 H GLY A 56 -1.074 13.198 -1.476 1.00 62.05 H new ATOM 0 HA2 GLY A 56 -0.487 14.552 -4.030 1.00 71.22 H new ATOM 0 HA3 GLY A 56 -1.620 13.244 -3.758 1.00 71.22 H new ATOM 867 N GLY A 57 -2.423 16.116 -4.113 1.00 13.31 N ATOM 868 CA GLY A 57 -3.462 17.129 -4.063 1.00 24.05 C ATOM 869 C GLY A 57 -4.841 16.535 -3.854 1.00 3.42 C ATOM 870 O GLY A 57 -5.684 17.126 -3.179 1.00 2.34 O ATOM 0 H GLY A 57 -1.781 16.199 -4.901 1.00 13.31 H new ATOM 0 HA2 GLY A 57 -3.245 17.828 -3.256 1.00 24.05 H new ATOM 0 HA3 GLY A 57 -3.453 17.701 -4.991 1.00 24.05 H new ATOM 874 N LYS A 58 -5.073 15.364 -4.436 1.00 71.10 N ATOM 875 CA LYS A 58 -6.360 14.689 -4.312 1.00 4.13 C ATOM 876 C LYS A 58 -6.360 13.734 -3.123 1.00 32.25 C ATOM 877 O LYS A 58 -7.415 13.393 -2.588 1.00 63.14 O ATOM 878 CB LYS A 58 -6.682 13.922 -5.596 1.00 35.21 C ATOM 879 CG LYS A 58 -6.965 14.821 -6.787 1.00 43.10 C ATOM 880 CD LYS A 58 -8.415 15.273 -6.814 1.00 33.44 C ATOM 881 CE LYS A 58 -8.572 16.677 -6.250 1.00 74.34 C ATOM 882 NZ LYS A 58 -9.621 17.450 -6.972 1.00 31.40 N ATOM 0 H LYS A 58 -4.386 14.862 -4.999 1.00 71.10 H new ATOM 0 HA LYS A 58 -7.126 15.447 -4.147 1.00 4.13 H new ATOM 0 HB2 LYS A 58 -5.845 13.266 -5.837 1.00 35.21 H new ATOM 0 HB3 LYS A 58 -7.547 13.283 -5.420 1.00 35.21 H new ATOM 0 HG2 LYS A 58 -6.312 15.693 -6.749 1.00 43.10 H new ATOM 0 HG3 LYS A 58 -6.732 14.289 -7.709 1.00 43.10 H new ATOM 0 HD2 LYS A 58 -8.786 15.248 -7.839 1.00 33.44 H new ATOM 0 HD3 LYS A 58 -9.025 14.578 -6.237 1.00 33.44 H new ATOM 0 HE2 LYS A 58 -8.828 16.617 -5.192 1.00 74.34 H new ATOM 0 HE3 LYS A 58 -7.621 17.204 -6.318 1.00 74.34 H new ATOM 0 HZ1 LYS A 58 -9.698 18.401 -6.558 1.00 31.40 H new ATOM 0 HZ2 LYS A 58 -9.364 17.529 -7.977 1.00 31.40 H new ATOM 0 HZ3 LYS A 58 -10.534 16.960 -6.886 1.00 31.40 H new ATOM 896 N GLY A 59 -5.170 13.306 -2.712 1.00 11.22 N ATOM 897 CA GLY A 59 -5.056 12.396 -1.588 1.00 35.45 C ATOM 898 C GLY A 59 -3.896 11.432 -1.737 1.00 72.31 C ATOM 899 O GLY A 59 -2.762 11.729 -1.360 1.00 73.54 O ATOM 0 H GLY A 59 -4.283 13.574 -3.138 1.00 11.22 H new ATOM 0 HA2 GLY A 59 -4.931 12.971 -0.670 1.00 35.45 H new ATOM 0 HA3 GLY A 59 -5.983 11.831 -1.486 1.00 35.45 H new ATOM 903 N PRO A 60 -4.176 10.246 -2.298 1.00 24.33 N ATOM 904 CA PRO A 60 -3.159 9.210 -2.508 1.00 13.32 C ATOM 905 C PRO A 60 -2.155 9.595 -3.589 1.00 23.04 C ATOM 906 O PRO A 60 -2.510 9.727 -4.759 1.00 52.53 O ATOM 907 CB PRO A 60 -3.978 7.994 -2.947 1.00 61.21 C ATOM 908 CG PRO A 60 -5.218 8.566 -3.542 1.00 43.34 C ATOM 909 CD PRO A 60 -5.505 9.824 -2.770 1.00 51.22 C ATOM 0 HA PRO A 60 -2.561 9.038 -1.613 1.00 13.32 H new ATOM 0 HB2 PRO A 60 -3.433 7.391 -3.673 1.00 61.21 H new ATOM 0 HB3 PRO A 60 -4.208 7.345 -2.102 1.00 61.21 H new ATOM 0 HG2 PRO A 60 -5.079 8.781 -4.601 1.00 43.34 H new ATOM 0 HG3 PRO A 60 -6.048 7.863 -3.466 1.00 43.34 H new ATOM 0 HD2 PRO A 60 -5.968 10.584 -3.399 1.00 51.22 H new ATOM 0 HD3 PRO A 60 -6.186 9.639 -1.939 1.00 51.22 H new ATOM 917 N GLN A 61 -0.900 9.772 -3.188 1.00 0.13 N ATOM 918 CA GLN A 61 0.155 10.142 -4.123 1.00 64.24 C ATOM 919 C GLN A 61 1.253 9.083 -4.152 1.00 1.31 C ATOM 920 O GLN A 61 1.407 8.310 -3.207 1.00 65.13 O ATOM 921 CB GLN A 61 0.749 11.500 -3.744 1.00 64.55 C ATOM 922 CG GLN A 61 2.191 11.679 -4.191 1.00 64.23 C ATOM 923 CD GLN A 61 2.705 13.086 -3.956 1.00 33.42 C ATOM 924 OE1 GLN A 61 3.568 13.310 -3.107 1.00 33.03 O ATOM 925 NE2 GLN A 61 2.175 14.043 -4.709 1.00 24.14 N ATOM 0 H GLN A 61 -0.590 9.665 -2.222 1.00 0.13 H new ATOM 0 HA GLN A 61 -0.284 10.211 -5.118 1.00 64.24 H new ATOM 0 HB2 GLN A 61 0.140 12.289 -4.185 1.00 64.55 H new ATOM 0 HB3 GLN A 61 0.695 11.622 -2.662 1.00 64.55 H new ATOM 0 HG2 GLN A 61 2.824 10.971 -3.656 1.00 64.23 H new ATOM 0 HG3 GLN A 61 2.271 11.439 -5.251 1.00 64.23 H new ATOM 0 HE21 GLN A 61 1.462 13.812 -5.401 1.00 24.14 H new ATOM 0 HE22 GLN A 61 2.481 15.009 -4.596 1.00 24.14 H new ATOM 934 N ALA A 62 2.013 9.055 -5.242 1.00 33.10 N ATOM 935 CA ALA A 62 3.097 8.093 -5.393 1.00 21.54 C ATOM 936 C ALA A 62 4.331 8.530 -4.611 1.00 65.42 C ATOM 937 O ALA A 62 5.410 8.704 -5.180 1.00 33.44 O ATOM 938 CB ALA A 62 3.439 7.909 -6.864 1.00 30.43 C ATOM 0 H ALA A 62 1.898 9.688 -6.034 1.00 33.10 H new ATOM 0 HA ALA A 62 2.762 7.138 -4.988 1.00 21.54 H new ATOM 0 HB1 ALA A 62 4.250 7.188 -6.961 1.00 30.43 H new ATOM 0 HB2 ALA A 62 2.562 7.543 -7.398 1.00 30.43 H new ATOM 0 HB3 ALA A 62 3.750 8.864 -7.288 1.00 30.43 H new ATOM 944 N LYS A 63 4.167 8.706 -3.305 1.00 11.44 N ATOM 945 CA LYS A 63 5.268 9.123 -2.444 1.00 34.22 C ATOM 946 C LYS A 63 6.544 8.359 -2.784 1.00 55.33 C ATOM 947 O LYS A 63 7.640 8.919 -2.760 1.00 52.32 O ATOM 948 CB LYS A 63 4.905 8.901 -0.974 1.00 33.22 C ATOM 949 CG LYS A 63 5.999 9.318 -0.007 1.00 44.42 C ATOM 950 CD LYS A 63 6.232 8.264 1.062 1.00 72.34 C ATOM 951 CE LYS A 63 6.621 6.927 0.450 1.00 61.40 C ATOM 952 NZ LYS A 63 7.330 6.055 1.427 1.00 31.14 N ATOM 0 H LYS A 63 3.281 8.566 -2.819 1.00 11.44 H new ATOM 0 HA LYS A 63 5.445 10.185 -2.612 1.00 34.22 H new ATOM 0 HB2 LYS A 63 3.997 9.459 -0.745 1.00 33.22 H new ATOM 0 HB3 LYS A 63 4.678 7.846 -0.820 1.00 33.22 H new ATOM 0 HG2 LYS A 63 6.924 9.491 -0.556 1.00 44.42 H new ATOM 0 HG3 LYS A 63 5.728 10.262 0.465 1.00 44.42 H new ATOM 0 HD2 LYS A 63 7.018 8.598 1.739 1.00 72.34 H new ATOM 0 HD3 LYS A 63 5.328 8.143 1.659 1.00 72.34 H new ATOM 0 HE2 LYS A 63 5.726 6.418 0.091 1.00 61.40 H new ATOM 0 HE3 LYS A 63 7.260 7.096 -0.416 1.00 61.40 H new ATOM 0 HZ1 LYS A 63 7.280 5.066 1.110 1.00 31.14 H new ATOM 0 HZ2 LYS A 63 8.326 6.347 1.494 1.00 31.14 H new ATOM 0 HZ3 LYS A 63 6.880 6.142 2.361 1.00 31.14 H new ATOM 966 N LYS A 64 6.394 7.078 -3.103 1.00 13.13 N ATOM 967 CA LYS A 64 7.533 6.238 -3.451 1.00 60.42 C ATOM 968 C LYS A 64 7.256 5.447 -4.726 1.00 43.22 C ATOM 969 O LYS A 64 6.487 4.486 -4.718 1.00 40.10 O ATOM 970 CB LYS A 64 7.855 5.278 -2.303 1.00 61.04 C ATOM 971 CG LYS A 64 9.262 5.437 -1.755 1.00 24.24 C ATOM 972 CD LYS A 64 9.602 4.336 -0.763 1.00 51.34 C ATOM 973 CE LYS A 64 10.112 3.089 -1.469 1.00 33.25 C ATOM 974 NZ LYS A 64 11.547 3.213 -1.847 1.00 74.01 N ATOM 0 H LYS A 64 5.494 6.599 -3.128 1.00 13.13 H new ATOM 0 HA LYS A 64 8.391 6.887 -3.626 1.00 60.42 H new ATOM 0 HB2 LYS A 64 7.140 5.437 -1.496 1.00 61.04 H new ATOM 0 HB3 LYS A 64 7.723 4.253 -2.649 1.00 61.04 H new ATOM 0 HG2 LYS A 64 9.978 5.421 -2.577 1.00 24.24 H new ATOM 0 HG3 LYS A 64 9.357 6.408 -1.269 1.00 24.24 H new ATOM 0 HD2 LYS A 64 10.358 4.695 -0.064 1.00 51.34 H new ATOM 0 HD3 LYS A 64 8.718 4.087 -0.176 1.00 51.34 H new ATOM 0 HE2 LYS A 64 9.981 2.224 -0.818 1.00 33.25 H new ATOM 0 HE3 LYS A 64 9.515 2.908 -2.363 1.00 33.25 H new ATOM 0 HZ1 LYS A 64 11.856 2.343 -2.326 1.00 74.01 H new ATOM 0 HZ2 LYS A 64 11.668 4.023 -2.488 1.00 74.01 H new ATOM 0 HZ3 LYS A 64 12.120 3.360 -0.992 1.00 74.01 H new ATOM 988 N VAL A 65 7.889 5.857 -5.821 1.00 4.44 N ATOM 989 CA VAL A 65 7.713 5.186 -7.103 1.00 22.02 C ATOM 990 C VAL A 65 8.962 4.401 -7.488 1.00 41.23 C ATOM 991 O VAL A 65 10.085 4.846 -7.249 1.00 61.45 O ATOM 992 CB VAL A 65 7.386 6.191 -8.223 1.00 10.53 C ATOM 993 CG1 VAL A 65 8.279 5.955 -9.431 1.00 23.12 C ATOM 994 CG2 VAL A 65 5.917 6.099 -8.609 1.00 25.12 C ATOM 0 H VAL A 65 8.529 6.651 -5.845 1.00 4.44 H new ATOM 0 HA VAL A 65 6.876 4.498 -6.988 1.00 22.02 H new ATOM 0 HB VAL A 65 7.578 7.197 -7.851 1.00 10.53 H new ATOM 0 HG11 VAL A 65 8.033 6.675 -10.212 1.00 23.12 H new ATOM 0 HG12 VAL A 65 9.323 6.077 -9.141 1.00 23.12 H new ATOM 0 HG13 VAL A 65 8.122 4.944 -9.807 1.00 23.12 H new ATOM 0 HG21 VAL A 65 5.703 6.816 -9.402 1.00 25.12 H new ATOM 0 HG22 VAL A 65 5.696 5.092 -8.962 1.00 25.12 H new ATOM 0 HG23 VAL A 65 5.298 6.323 -7.740 1.00 25.12 H new ATOM 1004 N ARG A 66 8.758 3.232 -8.086 1.00 44.15 N ATOM 1005 CA ARG A 66 9.868 2.384 -8.505 1.00 3.40 C ATOM 1006 C ARG A 66 9.676 1.906 -9.941 1.00 74.01 C ATOM 1007 O ARG A 66 8.556 1.619 -10.365 1.00 61.22 O ATOM 1008 CB ARG A 66 10.000 1.182 -7.569 1.00 25.31 C ATOM 1009 CG ARG A 66 10.804 1.473 -6.312 1.00 51.50 C ATOM 1010 CD ARG A 66 12.270 1.110 -6.491 1.00 35.22 C ATOM 1011 NE ARG A 66 13.001 1.148 -5.227 1.00 41.34 N ATOM 1012 CZ ARG A 66 12.975 0.167 -4.333 1.00 33.23 C ATOM 1013 NH1 ARG A 66 12.257 -0.924 -4.562 1.00 24.42 N ATOM 1014 NH2 ARG A 66 13.667 0.276 -3.206 1.00 63.41 N ATOM 0 H ARG A 66 7.835 2.850 -8.291 1.00 44.15 H new ATOM 0 HA ARG A 66 10.782 2.975 -8.457 1.00 3.40 H new ATOM 0 HB2 ARG A 66 9.004 0.844 -7.283 1.00 25.31 H new ATOM 0 HB3 ARG A 66 10.472 0.361 -8.110 1.00 25.31 H new ATOM 0 HG2 ARG A 66 10.718 2.530 -6.061 1.00 51.50 H new ATOM 0 HG3 ARG A 66 10.389 0.911 -5.475 1.00 51.50 H new ATOM 0 HD2 ARG A 66 12.346 0.113 -6.924 1.00 35.22 H new ATOM 0 HD3 ARG A 66 12.731 1.800 -7.197 1.00 35.22 H new ATOM 0 HE ARG A 66 13.562 1.974 -5.020 1.00 41.34 H new ATOM 0 HH11 ARG A 66 11.723 -1.011 -5.427 1.00 24.42 H new ATOM 0 HH12 ARG A 66 12.239 -1.676 -3.873 1.00 24.42 H new ATOM 0 HH21 ARG A 66 14.220 1.114 -3.026 1.00 63.41 H new ATOM 0 HH22 ARG A 66 13.646 -0.478 -2.520 1.00 63.41 H new ATOM 1028 N ARG A 67 10.774 1.824 -10.684 1.00 63.53 N ATOM 1029 CA ARG A 67 10.726 1.382 -12.073 1.00 30.12 C ATOM 1030 C ARG A 67 10.614 -0.138 -12.156 1.00 40.45 C ATOM 1031 O ARG A 67 11.322 -0.861 -11.455 1.00 71.34 O ATOM 1032 CB ARG A 67 11.972 1.854 -12.824 1.00 50.32 C ATOM 1033 CG ARG A 67 13.273 1.346 -12.226 1.00 4.14 C ATOM 1034 CD ARG A 67 13.793 0.129 -12.975 1.00 4.23 C ATOM 1035 NE ARG A 67 14.658 0.502 -14.091 1.00 54.04 N ATOM 1036 CZ ARG A 67 15.885 0.986 -13.941 1.00 5.13 C ATOM 1037 NH1 ARG A 67 16.391 1.155 -12.727 1.00 32.55 N ATOM 1038 NH2 ARG A 67 16.611 1.302 -15.006 1.00 13.21 N ATOM 0 H ARG A 67 11.708 2.058 -10.348 1.00 63.53 H new ATOM 0 HA ARG A 67 9.843 1.820 -12.537 1.00 30.12 H new ATOM 0 HB2 ARG A 67 11.906 1.526 -13.861 1.00 50.32 H new ATOM 0 HB3 ARG A 67 11.988 2.944 -12.835 1.00 50.32 H new ATOM 0 HG2 ARG A 67 14.021 2.138 -12.253 1.00 4.14 H new ATOM 0 HG3 ARG A 67 13.118 1.090 -11.178 1.00 4.14 H new ATOM 0 HD2 ARG A 67 14.345 -0.512 -12.287 1.00 4.23 H new ATOM 0 HD3 ARG A 67 12.951 -0.454 -13.348 1.00 4.23 H new ATOM 0 HE ARG A 67 14.299 0.384 -15.039 1.00 54.04 H new ATOM 0 HH11 ARG A 67 15.837 0.913 -11.905 1.00 32.55 H new ATOM 0 HH12 ARG A 67 17.334 1.527 -12.615 1.00 32.55 H new ATOM 0 HH21 ARG A 67 16.226 1.173 -15.942 1.00 13.21 H new ATOM 0 HH22 ARG A 67 17.554 1.674 -14.889 1.00 13.21 H new ATOM 1052 N ILE A 68 9.721 -0.613 -13.017 1.00 73.34 N ATOM 1053 CA ILE A 68 9.517 -2.046 -13.193 1.00 0.04 C ATOM 1054 C ILE A 68 9.310 -2.396 -14.662 1.00 61.12 C ATOM 1055 O ILE A 68 8.253 -2.126 -15.233 1.00 44.21 O ATOM 1056 CB ILE A 68 8.307 -2.546 -12.382 1.00 55.30 C ATOM 1057 CG1 ILE A 68 8.321 -1.940 -10.977 1.00 31.21 C ATOM 1058 CG2 ILE A 68 8.308 -4.065 -12.310 1.00 24.41 C ATOM 1059 CD1 ILE A 68 9.392 -2.521 -10.080 1.00 13.52 C ATOM 0 H ILE A 68 9.127 -0.027 -13.604 1.00 73.34 H new ATOM 0 HA ILE A 68 10.418 -2.540 -12.828 1.00 0.04 H new ATOM 0 HB ILE A 68 7.394 -2.227 -12.886 1.00 55.30 H new ATOM 0 HG12 ILE A 68 8.469 -0.863 -11.056 1.00 31.21 H new ATOM 0 HG13 ILE A 68 7.347 -2.095 -10.513 1.00 31.21 H new ATOM 0 HG21 ILE A 68 7.447 -4.402 -11.734 1.00 24.41 H new ATOM 0 HG22 ILE A 68 8.254 -4.477 -13.318 1.00 24.41 H new ATOM 0 HG23 ILE A 68 9.224 -4.406 -11.827 1.00 24.41 H new ATOM 0 HD11 ILE A 68 9.344 -2.045 -9.100 1.00 13.52 H new ATOM 0 HD12 ILE A 68 9.233 -3.594 -9.971 1.00 13.52 H new ATOM 0 HD13 ILE A 68 10.372 -2.343 -10.522 1.00 13.52 H new