USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 260 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ -146:sc= 0.0207 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc=-0.00873 X(o=-0.0087,f=-0.0087) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 155:sc= -0.715 (180deg=-1.81!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 165:sc= -0.0361 (180deg=-0.319) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.26 X(o=-1.3,f=-0.97) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.718 10.694 1.629 1.00 0.00 N ATOM 2 CA TYR A 1 7.412 9.252 1.822 1.00 0.00 C ATOM 3 C TYR A 1 6.229 8.820 0.960 1.00 0.00 C ATOM 4 O TYR A 1 5.671 9.619 0.209 1.00 0.00 O ATOM 5 CB TYR A 1 7.102 9.013 3.301 1.00 0.00 C ATOM 6 CG TYR A 1 7.647 7.706 3.831 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.996 7.396 3.717 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.811 6.782 4.444 1.00 0.00 C ATOM 9 CE1 TYR A 1 9.497 6.203 4.200 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.304 5.585 4.931 1.00 0.00 C ATOM 11 CZ TYR A 1 8.648 5.301 4.806 1.00 0.00 C ATOM 12 OH TYR A 1 9.144 4.111 5.288 1.00 0.00 O ATOM 0 H1 TYR A 1 8.744 10.845 1.709 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.397 10.994 0.687 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.228 11.253 2.356 1.00 0.00 H new ATOM 0 HA TYR A 1 8.275 8.659 1.518 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.515 9.834 3.887 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.022 9.031 3.445 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.664 8.099 3.243 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.758 7.002 4.542 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.549 5.978 4.104 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.641 4.877 5.406 1.00 0.00 H new ATOM 0 HH TYR A 1 8.415 3.590 5.686 1.00 0.00 H new ATOM 24 N CYS A 2 5.853 7.550 1.074 1.00 0.00 N ATOM 25 CA CYS A 2 4.737 7.009 0.304 1.00 0.00 C ATOM 26 C CYS A 2 5.045 7.025 -1.189 1.00 0.00 C ATOM 27 O CYS A 2 5.113 8.087 -1.807 1.00 0.00 O ATOM 28 CB CYS A 2 3.453 7.801 0.582 1.00 0.00 C ATOM 29 SG CYS A 2 3.234 8.291 2.324 1.00 0.00 S ATOM 0 H CYS A 2 6.304 6.876 1.692 1.00 0.00 H new ATOM 0 HA CYS A 2 4.588 5.975 0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.452 8.698 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.596 7.201 0.276 1.00 0.00 H new ATOM 34 N GLN A 3 5.232 5.839 -1.765 1.00 0.00 N ATOM 35 CA GLN A 3 5.533 5.725 -3.189 1.00 0.00 C ATOM 36 C GLN A 3 4.419 6.351 -4.027 1.00 0.00 C ATOM 37 O GLN A 3 4.535 7.494 -4.467 1.00 0.00 O ATOM 38 CB GLN A 3 5.741 4.255 -3.580 1.00 0.00 C ATOM 39 CG GLN A 3 7.016 4.014 -4.373 1.00 0.00 C ATOM 40 CD GLN A 3 7.031 4.764 -5.691 1.00 0.00 C ATOM 41 OE1 GLN A 3 6.332 4.396 -6.635 1.00 0.00 O ATOM 42 NE2 GLN A 3 7.832 5.821 -5.761 1.00 0.00 N ATOM 0 H GLN A 3 5.181 4.949 -1.270 1.00 0.00 H new ATOM 0 HA GLN A 3 6.457 6.268 -3.388 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.764 3.646 -2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.887 3.919 -4.169 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.875 4.319 -3.775 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.124 2.947 -4.565 1.00 0.00 H new ATOM 0 HE21 GLN A 3 8.394 6.090 -4.953 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.885 6.364 -6.623 1.00 0.00 H new ATOM 51 N LYS A 4 3.336 5.602 -4.234 1.00 0.00 N ATOM 52 CA LYS A 4 2.195 6.086 -5.008 1.00 0.00 C ATOM 53 C LYS A 4 1.183 4.967 -5.230 1.00 0.00 C ATOM 54 O LYS A 4 0.864 4.612 -6.365 1.00 0.00 O ATOM 55 CB LYS A 4 2.645 6.668 -6.354 1.00 0.00 C ATOM 56 CG LYS A 4 1.996 8.004 -6.684 1.00 0.00 C ATOM 57 CD LYS A 4 2.586 9.135 -5.855 1.00 0.00 C ATOM 58 CE LYS A 4 2.031 9.142 -4.438 1.00 0.00 C ATOM 59 NZ LYS A 4 1.978 10.517 -3.867 1.00 0.00 N ATOM 0 H LYS A 4 3.226 4.654 -3.874 1.00 0.00 H new ATOM 0 HA LYS A 4 1.718 6.882 -4.435 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.728 6.792 -6.344 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.413 5.955 -7.145 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.129 8.222 -7.744 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.923 7.942 -6.504 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.671 9.034 -5.821 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.370 10.089 -6.335 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.030 8.711 -4.438 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.651 8.509 -3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.594 10.477 -2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.936 10.920 -3.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.366 11.115 -4.458 1.00 0.00 H new ATOM 73 N TRP A 5 0.682 4.422 -4.129 1.00 0.00 N ATOM 74 CA TRP A 5 -0.297 3.341 -4.178 1.00 0.00 C ATOM 75 C TRP A 5 0.226 2.152 -4.980 1.00 0.00 C ATOM 76 O TRP A 5 1.173 2.274 -5.756 1.00 0.00 O ATOM 77 CB TRP A 5 -1.614 3.840 -4.775 1.00 0.00 C ATOM 78 CG TRP A 5 -2.648 4.169 -3.741 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.786 3.468 -3.469 1.00 0.00 C ATOM 80 CD2 TRP A 5 -2.639 5.285 -2.843 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.486 4.078 -2.456 1.00 0.00 N ATOM 82 CE2 TRP A 5 -3.801 5.195 -2.055 1.00 0.00 C ATOM 83 CE3 TRP A 5 -1.759 6.350 -2.628 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -4.107 6.130 -1.069 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -2.064 7.278 -1.649 1.00 0.00 C ATOM 86 CH2 TRP A 5 -3.229 7.162 -0.879 1.00 0.00 C ATOM 0 H TRP A 5 0.939 4.712 -3.185 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.474 3.007 -3.156 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -1.418 4.727 -5.378 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.011 3.079 -5.447 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -4.092 2.565 -3.976 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.371 3.753 -2.066 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.858 6.446 -3.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.005 6.043 -0.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.393 8.106 -1.475 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.438 7.902 -0.121 1.00 0.00 H new ATOM 97 N MET A 6 -0.408 1.000 -4.773 1.00 0.00 N ATOM 98 CA MET A 6 -0.044 -0.247 -5.449 1.00 0.00 C ATOM 99 C MET A 6 1.468 -0.396 -5.640 1.00 0.00 C ATOM 100 O MET A 6 1.920 -1.037 -6.589 1.00 0.00 O ATOM 101 CB MET A 6 -0.754 -0.344 -6.800 1.00 0.00 C ATOM 102 CG MET A 6 -2.220 0.050 -6.747 1.00 0.00 C ATOM 103 SD MET A 6 -3.135 -0.479 -8.207 1.00 0.00 S ATOM 104 CE MET A 6 -2.780 -2.234 -8.212 1.00 0.00 C ATOM 0 H MET A 6 -1.193 0.903 -4.129 1.00 0.00 H new ATOM 0 HA MET A 6 -0.368 -1.063 -4.803 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.240 0.296 -7.518 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.674 -1.366 -7.170 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.677 -0.386 -5.859 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.298 1.133 -6.647 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.576 -2.765 -8.735 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.831 -2.412 -8.718 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.717 -2.595 -7.186 1.00 0.00 H new ATOM 114 N TRP A 7 2.241 0.177 -4.726 1.00 0.00 N ATOM 115 CA TRP A 7 3.694 0.083 -4.787 1.00 0.00 C ATOM 116 C TRP A 7 4.153 -1.181 -4.053 1.00 0.00 C ATOM 117 O TRP A 7 3.814 -1.384 -2.890 1.00 0.00 O ATOM 118 CB TRP A 7 4.330 1.355 -4.195 1.00 0.00 C ATOM 119 CG TRP A 7 5.290 1.100 -3.075 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.142 1.444 -1.763 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.547 0.440 -3.178 1.00 0.00 C ATOM 122 NE1 TRP A 7 6.232 1.020 -1.040 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.109 0.400 -1.889 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.248 -0.129 -4.238 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.342 -0.192 -1.636 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.471 -0.716 -3.988 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.005 -0.745 -2.697 1.00 0.00 C ATOM 0 H TRP A 7 1.886 0.712 -3.933 1.00 0.00 H new ATOM 0 HA TRP A 7 4.020 0.008 -5.824 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.850 1.890 -4.989 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.537 2.010 -3.836 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.294 1.972 -1.353 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.365 1.147 -0.037 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.841 -0.111 -5.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 8.760 -0.214 -0.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.024 -1.160 -4.802 1.00 0.00 H new ATOM 0 HH2 TRP A 7 9.963 -1.215 -2.533 1.00 0.00 H new ATOM 138 N THR A 8 4.896 -2.038 -4.751 1.00 0.00 N ATOM 139 CA THR A 8 5.369 -3.305 -4.175 1.00 0.00 C ATOM 140 C THR A 8 5.975 -3.128 -2.789 1.00 0.00 C ATOM 141 O THR A 8 6.690 -2.168 -2.525 1.00 0.00 O ATOM 142 CB THR A 8 6.373 -3.986 -5.106 1.00 0.00 C ATOM 143 OG1 THR A 8 6.731 -5.262 -4.607 1.00 0.00 O ATOM 144 CG2 THR A 8 7.646 -3.200 -5.303 1.00 0.00 C ATOM 0 H THR A 8 5.186 -1.882 -5.716 1.00 0.00 H new ATOM 0 HA THR A 8 4.492 -3.943 -4.067 1.00 0.00 H new ATOM 0 HB THR A 8 5.864 -4.061 -6.067 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.373 -5.683 -5.216 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.310 -3.745 -5.975 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.410 -2.228 -5.736 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.139 -3.059 -4.341 1.00 0.00 H new ATOM 152 N CYS A 9 5.670 -4.073 -1.903 1.00 0.00 N ATOM 153 CA CYS A 9 6.176 -4.025 -0.531 1.00 0.00 C ATOM 154 C CYS A 9 7.626 -4.482 -0.462 1.00 0.00 C ATOM 155 O CYS A 9 8.105 -5.205 -1.336 1.00 0.00 O ATOM 156 CB CYS A 9 5.319 -4.891 0.402 1.00 0.00 C ATOM 157 SG CYS A 9 5.603 -4.562 2.177 1.00 0.00 S ATOM 0 H CYS A 9 5.078 -4.878 -2.108 1.00 0.00 H new ATOM 0 HA CYS A 9 6.120 -2.987 -0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.266 -4.723 0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.525 -5.942 0.199 1.00 0.00 H new ATOM 162 N ASP A 10 8.319 -4.054 0.587 1.00 0.00 N ATOM 163 CA ASP A 10 9.717 -4.417 0.779 1.00 0.00 C ATOM 164 C ASP A 10 10.105 -4.302 2.251 1.00 0.00 C ATOM 165 O ASP A 10 9.238 -4.254 3.123 1.00 0.00 O ATOM 166 CB ASP A 10 10.617 -3.525 -0.084 1.00 0.00 C ATOM 167 CG ASP A 10 10.604 -2.077 0.368 1.00 0.00 C ATOM 168 OD1 ASP A 10 9.621 -1.666 1.018 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.580 -1.355 0.071 1.00 0.00 O ATOM 0 H ASP A 10 7.935 -3.455 1.318 1.00 0.00 H new ATOM 0 HA ASP A 10 9.852 -5.454 0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.639 -3.904 -0.050 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.291 -3.581 -1.122 1.00 0.00 H new ATOM 174 N GLU A 11 11.407 -4.245 2.526 1.00 0.00 N ATOM 175 CA GLU A 11 11.889 -4.124 3.899 1.00 0.00 C ATOM 176 C GLU A 11 11.166 -2.990 4.618 1.00 0.00 C ATOM 177 O GLU A 11 11.000 -3.017 5.838 1.00 0.00 O ATOM 178 CB GLU A 11 13.398 -3.875 3.914 1.00 0.00 C ATOM 179 CG GLU A 11 14.224 -5.127 3.669 1.00 0.00 C ATOM 180 CD GLU A 11 15.508 -4.841 2.914 1.00 0.00 C ATOM 181 OE1 GLU A 11 15.496 -3.952 2.037 1.00 0.00 O ATOM 182 OE2 GLU A 11 16.526 -5.504 3.202 1.00 0.00 O ATOM 0 H GLU A 11 12.143 -4.280 1.820 1.00 0.00 H new ATOM 0 HA GLU A 11 11.682 -5.059 4.420 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.643 -3.134 3.153 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.678 -3.448 4.877 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.465 -5.591 4.625 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.629 -5.846 3.106 1.00 0.00 H new ATOM 189 N GLU A 12 10.726 -2.001 3.846 1.00 0.00 N ATOM 190 CA GLU A 12 10.007 -0.859 4.390 1.00 0.00 C ATOM 191 C GLU A 12 9.128 -0.225 3.317 1.00 0.00 C ATOM 192 O GLU A 12 9.607 0.541 2.483 1.00 0.00 O ATOM 193 CB GLU A 12 10.989 0.176 4.943 1.00 0.00 C ATOM 194 CG GLU A 12 12.022 -0.412 5.891 1.00 0.00 C ATOM 195 CD GLU A 12 12.903 0.649 6.523 1.00 0.00 C ATOM 196 OE1 GLU A 12 12.353 1.581 7.147 1.00 0.00 O ATOM 197 OE2 GLU A 12 14.140 0.547 6.393 1.00 0.00 O ATOM 0 H GLU A 12 10.857 -1.970 2.835 1.00 0.00 H new ATOM 0 HA GLU A 12 9.371 -1.208 5.204 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.504 0.657 4.111 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.430 0.953 5.464 1.00 0.00 H new ATOM 0 HG2 GLU A 12 11.513 -0.971 6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 12 12.646 -1.121 5.348 1.00 0.00 H new ATOM 204 N ARG A 13 7.840 -0.550 3.346 1.00 0.00 N ATOM 205 CA ARG A 13 6.894 -0.012 2.374 1.00 0.00 C ATOM 206 C ARG A 13 6.700 1.490 2.601 1.00 0.00 C ATOM 207 O ARG A 13 5.956 1.903 3.490 1.00 0.00 O ATOM 208 CB ARG A 13 5.556 -0.757 2.486 1.00 0.00 C ATOM 209 CG ARG A 13 5.008 -1.261 1.155 1.00 0.00 C ATOM 210 CD ARG A 13 3.768 -0.493 0.720 1.00 0.00 C ATOM 211 NE ARG A 13 2.589 -1.348 0.564 1.00 0.00 N ATOM 212 CZ ARG A 13 2.554 -2.452 -0.171 1.00 0.00 C ATOM 213 NH1 ARG A 13 3.599 -2.821 -0.890 1.00 0.00 N ATOM 214 NH2 ARG A 13 1.453 -3.184 -0.208 1.00 0.00 N ATOM 0 H ARG A 13 7.427 -1.183 4.031 1.00 0.00 H new ATOM 0 HA ARG A 13 7.290 -0.156 1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.680 -1.605 3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.821 -0.094 2.941 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.778 -1.170 0.389 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.767 -2.320 1.240 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.552 0.283 1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.972 0.010 -0.225 1.00 0.00 H new ATOM 0 HE ARG A 13 1.737 -1.076 1.054 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.447 -2.255 -0.885 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.558 -3.672 -1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.633 -2.899 0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.424 -4.033 -0.772 1.00 0.00 H new ATOM 228 N LYS A 14 7.387 2.299 1.793 1.00 0.00 N ATOM 229 CA LYS A 14 7.307 3.758 1.904 1.00 0.00 C ATOM 230 C LYS A 14 5.866 4.240 1.843 1.00 0.00 C ATOM 231 O LYS A 14 5.516 5.260 2.436 1.00 0.00 O ATOM 232 CB LYS A 14 8.119 4.419 0.788 1.00 0.00 C ATOM 233 CG LYS A 14 9.616 4.439 1.053 1.00 0.00 C ATOM 234 CD LYS A 14 10.138 3.052 1.389 1.00 0.00 C ATOM 235 CE LYS A 14 11.654 3.038 1.499 1.00 0.00 C ATOM 236 NZ LYS A 14 12.164 4.182 2.304 1.00 0.00 N ATOM 0 H LYS A 14 8.006 1.969 1.053 1.00 0.00 H new ATOM 0 HA LYS A 14 7.722 4.040 2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.931 3.892 -0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.769 5.442 0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.137 4.823 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.832 5.120 1.876 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.701 2.716 2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.822 2.347 0.620 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.976 2.102 1.955 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.091 3.074 0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.154 4.006 2.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.107 5.055 1.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.588 4.286 3.164 1.00 0.00 H new ATOM 250 N CYS A 15 5.042 3.492 1.119 1.00 0.00 N ATOM 251 CA CYS A 15 3.623 3.809 0.952 1.00 0.00 C ATOM 252 C CYS A 15 3.031 4.446 2.207 1.00 0.00 C ATOM 253 O CYS A 15 3.473 4.172 3.322 1.00 0.00 O ATOM 254 CB CYS A 15 2.858 2.533 0.628 1.00 0.00 C ATOM 255 SG CYS A 15 1.790 2.636 -0.837 1.00 0.00 S ATOM 0 H CYS A 15 5.336 2.647 0.629 1.00 0.00 H new ATOM 0 HA CYS A 15 3.534 4.527 0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.574 1.724 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.245 2.265 1.489 1.00 0.00 H new ATOM 260 N CYS A 16 2.025 5.290 2.017 1.00 0.00 N ATOM 261 CA CYS A 16 1.373 5.951 3.138 1.00 0.00 C ATOM 262 C CYS A 16 0.588 4.942 3.972 1.00 0.00 C ATOM 263 O CYS A 16 0.223 3.872 3.485 1.00 0.00 O ATOM 264 CB CYS A 16 0.448 7.062 2.633 1.00 0.00 C ATOM 265 SG CYS A 16 1.246 8.697 2.473 1.00 0.00 S ATOM 0 H CYS A 16 1.645 5.532 1.102 1.00 0.00 H new ATOM 0 HA CYS A 16 2.140 6.397 3.771 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.047 6.771 1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.399 7.150 3.314 1.00 0.00 H new ATOM 270 N GLU A 17 0.340 5.284 5.232 1.00 0.00 N ATOM 271 CA GLU A 17 -0.391 4.401 6.139 1.00 0.00 C ATOM 272 C GLU A 17 -1.751 4.005 5.570 1.00 0.00 C ATOM 273 O GLU A 17 -2.337 3.002 5.979 1.00 0.00 O ATOM 274 CB GLU A 17 -0.574 5.076 7.499 1.00 0.00 C ATOM 275 CG GLU A 17 -1.080 6.507 7.405 1.00 0.00 C ATOM 276 CD GLU A 17 0.020 7.528 7.613 1.00 0.00 C ATOM 277 OE1 GLU A 17 1.198 7.192 7.368 1.00 0.00 O ATOM 278 OE2 GLU A 17 -0.295 8.667 8.019 1.00 0.00 O ATOM 0 H GLU A 17 0.634 6.167 5.650 1.00 0.00 H new ATOM 0 HA GLU A 17 0.199 3.492 6.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.274 4.490 8.095 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.378 5.070 8.029 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.536 6.664 6.428 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.861 6.662 8.150 1.00 0.00 H new ATOM 285 N GLY A 18 -2.255 4.799 4.632 1.00 0.00 N ATOM 286 CA GLY A 18 -3.546 4.515 4.032 1.00 0.00 C ATOM 287 C GLY A 18 -3.633 3.123 3.429 1.00 0.00 C ATOM 288 O GLY A 18 -4.728 2.592 3.243 1.00 0.00 O ATOM 0 H GLY A 18 -1.792 5.635 4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.323 4.625 4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.749 5.253 3.256 1.00 0.00 H new ATOM 292 N LEU A 19 -2.483 2.532 3.116 1.00 0.00 N ATOM 293 CA LEU A 19 -2.449 1.199 2.521 1.00 0.00 C ATOM 294 C LEU A 19 -1.678 0.213 3.399 1.00 0.00 C ATOM 295 O LEU A 19 -0.963 0.611 4.319 1.00 0.00 O ATOM 296 CB LEU A 19 -1.814 1.263 1.132 1.00 0.00 C ATOM 297 CG LEU A 19 -2.382 2.346 0.206 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.275 3.257 -0.302 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.130 1.718 -0.961 1.00 0.00 C ATOM 0 H LEU A 19 -1.566 2.953 3.264 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.476 0.844 2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.743 1.430 1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.936 0.293 0.649 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.085 2.948 0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.701 4.017 -0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.784 3.740 0.543 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.545 2.668 -0.857 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.525 2.504 -1.605 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.449 1.088 -1.533 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.953 1.112 -0.582 1.00 0.00 H new ATOM 311 N VAL A 20 -1.830 -1.077 3.102 1.00 0.00 N ATOM 312 CA VAL A 20 -1.150 -2.128 3.854 1.00 0.00 C ATOM 313 C VAL A 20 -0.063 -2.786 3.008 1.00 0.00 C ATOM 314 O VAL A 20 0.142 -2.411 1.854 1.00 0.00 O ATOM 315 CB VAL A 20 -2.139 -3.208 4.331 1.00 0.00 C ATOM 316 CG1 VAL A 20 -2.974 -2.695 5.494 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.029 -3.661 3.184 1.00 0.00 C ATOM 0 H VAL A 20 -2.420 -1.419 2.343 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.696 -1.655 4.725 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.567 -4.068 4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.666 -3.473 5.816 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.318 -2.427 6.322 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.537 -1.817 5.178 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.721 -4.424 3.540 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.593 -2.810 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.412 -4.075 2.386 1.00 0.00 H new ATOM 327 N CYS A 21 0.635 -3.764 3.586 1.00 0.00 N ATOM 328 CA CYS A 21 1.704 -4.458 2.872 1.00 0.00 C ATOM 329 C CYS A 21 1.289 -5.869 2.457 1.00 0.00 C ATOM 330 O CYS A 21 1.206 -6.780 3.281 1.00 0.00 O ATOM 331 CB CYS A 21 2.976 -4.523 3.730 1.00 0.00 C ATOM 332 SG CYS A 21 4.229 -5.714 3.130 1.00 0.00 S ATOM 0 H CYS A 21 0.480 -4.091 4.540 1.00 0.00 H new ATOM 0 HA CYS A 21 1.908 -3.886 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.425 -3.530 3.769 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.699 -4.788 4.750 1.00 0.00 H new ATOM 337 N ARG A 22 1.064 -6.036 1.161 1.00 0.00 N ATOM 338 CA ARG A 22 0.695 -7.321 0.587 1.00 0.00 C ATOM 339 C ARG A 22 0.747 -7.216 -0.930 1.00 0.00 C ATOM 340 O ARG A 22 -0.187 -6.715 -1.555 1.00 0.00 O ATOM 341 CB ARG A 22 -0.706 -7.733 1.043 1.00 0.00 C ATOM 342 CG ARG A 22 -0.716 -8.506 2.352 1.00 0.00 C ATOM 343 CD ARG A 22 -1.845 -9.523 2.390 1.00 0.00 C ATOM 344 NE ARG A 22 -3.011 -9.020 3.112 1.00 0.00 N ATOM 345 CZ ARG A 22 -3.019 -8.755 4.416 1.00 0.00 C ATOM 346 NH1 ARG A 22 -1.926 -8.945 5.145 1.00 0.00 N ATOM 347 NH2 ARG A 22 -4.123 -8.300 4.994 1.00 0.00 N ATOM 0 H ARG A 22 1.133 -5.282 0.477 1.00 0.00 H new ATOM 0 HA ARG A 22 1.396 -8.083 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.321 -6.840 1.153 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.167 -8.343 0.267 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.239 -9.016 2.482 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.823 -7.811 3.185 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.134 -9.782 1.371 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.492 -10.439 2.864 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.870 -8.863 2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.075 -9.296 4.706 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.937 -8.740 6.144 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.966 -8.153 4.439 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.129 -8.097 5.994 1.00 0.00 H new ATOM 361 N LEU A 23 1.851 -7.673 -1.516 1.00 0.00 N ATOM 362 CA LEU A 23 2.036 -7.607 -2.964 1.00 0.00 C ATOM 363 C LEU A 23 2.163 -6.153 -3.421 1.00 0.00 C ATOM 364 O LEU A 23 3.190 -5.751 -3.967 1.00 0.00 O ATOM 365 CB LEU A 23 0.874 -8.291 -3.691 1.00 0.00 C ATOM 366 CG LEU A 23 1.278 -9.164 -4.880 1.00 0.00 C ATOM 367 CD1 LEU A 23 2.134 -8.373 -5.858 1.00 0.00 C ATOM 368 CD2 LEU A 23 2.018 -10.404 -4.403 1.00 0.00 C ATOM 0 H LEU A 23 2.631 -8.093 -1.011 1.00 0.00 H new ATOM 0 HA LEU A 23 2.957 -8.134 -3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.330 -8.908 -2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.183 -7.524 -4.041 1.00 0.00 H new ATOM 0 HG LEU A 23 0.373 -9.482 -5.397 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.412 -9.011 -6.697 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.569 -7.516 -6.225 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.035 -8.025 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.298 -11.014 -5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.916 -10.106 -3.861 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.371 -10.982 -3.743 1.00 0.00 H new ATOM 380 N TRP A 24 1.115 -5.371 -3.182 1.00 0.00 N ATOM 381 CA TRP A 24 1.100 -3.962 -3.549 1.00 0.00 C ATOM 382 C TRP A 24 0.122 -3.201 -2.656 1.00 0.00 C ATOM 383 O TRP A 24 -0.887 -3.756 -2.222 1.00 0.00 O ATOM 384 CB TRP A 24 0.709 -3.795 -5.019 1.00 0.00 C ATOM 385 CG TRP A 24 -0.666 -4.305 -5.330 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.849 -3.808 -4.865 1.00 0.00 C ATOM 387 CD2 TRP A 24 -1.000 -5.413 -6.174 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.898 -4.538 -5.368 1.00 0.00 N ATOM 389 CE2 TRP A 24 -2.403 -5.528 -6.174 1.00 0.00 C ATOM 390 CE3 TRP A 24 -0.249 -6.317 -6.931 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -3.068 -6.513 -6.901 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -0.911 -7.293 -7.652 1.00 0.00 C ATOM 393 CH2 TRP A 24 -2.308 -7.383 -7.633 1.00 0.00 C ATOM 0 H TRP A 24 0.259 -5.694 -2.732 1.00 0.00 H new ATOM 0 HA TRP A 24 2.101 -3.555 -3.409 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.766 -2.739 -5.285 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.433 -4.320 -5.642 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.946 -2.964 -4.199 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.885 -4.370 -5.173 1.00 0.00 H new ATOM 0 HE3 TRP A 24 0.829 -6.254 -6.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.145 -6.587 -6.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -0.341 -7.998 -8.240 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -2.796 -8.156 -8.209 1.00 0.00 H new ATOM 404 N CYS A 25 0.432 -1.937 -2.370 1.00 0.00 N ATOM 405 CA CYS A 25 -0.418 -1.110 -1.509 1.00 0.00 C ATOM 406 C CYS A 25 -1.898 -1.298 -1.834 1.00 0.00 C ATOM 407 O CYS A 25 -2.348 -0.979 -2.934 1.00 0.00 O ATOM 408 CB CYS A 25 -0.046 0.368 -1.641 1.00 0.00 C ATOM 409 SG CYS A 25 1.731 0.712 -1.473 1.00 0.00 S ATOM 0 H CYS A 25 1.264 -1.462 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.249 -1.433 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.384 0.730 -2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.587 0.935 -0.884 1.00 0.00 H new ATOM 414 N LYS A 26 -2.645 -1.816 -0.866 1.00 0.00 N ATOM 415 CA LYS A 26 -4.074 -2.048 -1.043 1.00 0.00 C ATOM 416 C LYS A 26 -4.879 -1.334 0.038 1.00 0.00 C ATOM 417 O LYS A 26 -4.863 -1.732 1.202 1.00 0.00 O ATOM 418 CB LYS A 26 -4.376 -3.546 -1.014 1.00 0.00 C ATOM 419 CG LYS A 26 -4.301 -4.209 -2.380 1.00 0.00 C ATOM 420 CD LYS A 26 -5.675 -4.319 -3.022 1.00 0.00 C ATOM 421 CE LYS A 26 -6.556 -5.312 -2.284 1.00 0.00 C ATOM 422 NZ LYS A 26 -6.520 -6.662 -2.912 1.00 0.00 N ATOM 0 H LYS A 26 -2.285 -2.084 0.050 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.365 -1.645 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.672 -4.037 -0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.372 -3.699 -0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.640 -3.634 -3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.864 -5.203 -2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.154 -3.340 -3.028 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.568 -4.628 -4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.229 -5.386 -1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.583 -4.946 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.134 -7.310 -2.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.856 -6.597 -3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.545 -7.023 -2.903 1.00 0.00 H new ATOM 436 N ARG A 27 -5.583 -0.277 -0.356 1.00 0.00 N ATOM 437 CA ARG A 27 -6.396 0.493 0.579 1.00 0.00 C ATOM 438 C ARG A 27 -7.465 -0.385 1.221 1.00 0.00 C ATOM 439 O ARG A 27 -7.495 -1.598 1.011 1.00 0.00 O ATOM 440 CB ARG A 27 -7.051 1.675 -0.137 1.00 0.00 C ATOM 441 CG ARG A 27 -8.035 1.262 -1.219 1.00 0.00 C ATOM 442 CD ARG A 27 -7.387 1.272 -2.594 1.00 0.00 C ATOM 443 NE ARG A 27 -8.365 1.475 -3.659 1.00 0.00 N ATOM 444 CZ ARG A 27 -9.208 0.535 -4.081 1.00 0.00 C ATOM 445 NH1 ARG A 27 -9.195 -0.673 -3.531 1.00 0.00 N ATOM 446 NH2 ARG A 27 -10.067 0.803 -5.055 1.00 0.00 N ATOM 0 H ARG A 27 -5.607 0.066 -1.316 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.742 0.871 1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.569 2.292 0.597 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.273 2.295 -0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.417 0.264 -1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.889 1.939 -1.213 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.637 2.062 -2.635 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.866 0.329 -2.756 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.405 2.391 -4.106 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.537 -0.885 -2.781 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.843 -1.389 -3.858 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.082 1.730 -5.481 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.713 0.083 -5.378 1.00 0.00 H new ATOM 460 N ILE A 28 -8.340 0.236 2.006 1.00 0.00 N ATOM 461 CA ILE A 28 -9.411 -0.489 2.679 1.00 0.00 C ATOM 462 C ILE A 28 -10.757 0.192 2.460 1.00 0.00 C ATOM 463 O ILE A 28 -10.868 1.415 2.549 1.00 0.00 O ATOM 464 CB ILE A 28 -9.147 -0.605 4.191 1.00 0.00 C ATOM 465 CG1 ILE A 28 -8.998 0.784 4.815 1.00 0.00 C ATOM 466 CG2 ILE A 28 -7.904 -1.443 4.450 1.00 0.00 C ATOM 467 CD1 ILE A 28 -10.314 1.401 5.237 1.00 0.00 C ATOM 0 H ILE A 28 -8.328 1.239 2.191 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.438 -1.489 2.245 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.000 -1.101 4.655 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -8.343 0.715 5.684 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.509 1.445 4.099 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.731 -1.515 5.524 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.046 -2.442 4.037 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.043 -0.973 3.975 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.132 2.384 5.671 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.964 1.502 4.368 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -10.795 0.761 5.977 1.00 0.00 H new ATOM 479 N ILE A 29 -11.780 -0.607 2.174 1.00 0.00 N ATOM 480 CA ILE A 29 -13.120 -0.081 1.943 1.00 0.00 C ATOM 481 C ILE A 29 -13.981 -0.200 3.195 1.00 0.00 C ATOM 482 O ILE A 29 -13.698 -1.008 4.081 1.00 0.00 O ATOM 483 CB ILE A 29 -13.819 -0.814 0.782 1.00 0.00 C ATOM 484 CG1 ILE A 29 -12.893 -0.891 -0.433 1.00 0.00 C ATOM 485 CG2 ILE A 29 -15.120 -0.113 0.420 1.00 0.00 C ATOM 486 CD1 ILE A 29 -12.426 0.461 -0.924 1.00 0.00 C ATOM 0 H ILE A 29 -11.706 -1.621 2.097 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.006 0.971 1.683 1.00 0.00 H new ATOM 0 HB ILE A 29 -14.053 -1.830 1.101 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.023 -1.496 -0.179 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -13.412 -1.403 -1.243 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -15.602 -0.643 -0.402 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -15.783 -0.106 1.286 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.909 0.912 0.116 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.773 0.329 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.289 1.062 -1.210 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.878 0.968 -0.129 1.00 0.00 H new ATOM 498 N ASN A 30 -15.033 0.608 3.264 1.00 0.00 N ATOM 499 CA ASN A 30 -15.936 0.593 4.409 1.00 0.00 C ATOM 500 C ASN A 30 -17.235 1.325 4.087 1.00 0.00 C ATOM 501 O ASN A 30 -17.394 2.500 4.417 1.00 0.00 O ATOM 502 CB ASN A 30 -15.263 1.234 5.624 1.00 0.00 C ATOM 503 CG ASN A 30 -14.521 0.222 6.473 1.00 0.00 C ATOM 504 OD1 ASN A 30 -13.341 0.397 6.780 1.00 0.00 O ATOM 505 ND2 ASN A 30 -15.209 -0.847 6.858 1.00 0.00 N ATOM 0 H ASN A 30 -15.282 1.282 2.540 1.00 0.00 H new ATOM 0 HA ASN A 30 -16.173 -0.446 4.640 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.567 2.002 5.287 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -16.017 1.732 6.233 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -14.761 -1.563 7.431 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -16.185 -0.952 6.581 1.00 0.00 H new ATOM 512 N MET A 31 -18.160 0.623 3.442 1.00 0.00 N ATOM 513 CA MET A 31 -19.445 1.207 3.075 1.00 0.00 C ATOM 514 C MET A 31 -20.593 0.285 3.472 1.00 0.00 C ATOM 515 O MET A 31 -21.763 0.684 3.288 1.00 0.00 O ATOM 516 CB MET A 31 -19.493 1.483 1.571 1.00 0.00 C ATOM 517 CG MET A 31 -19.403 0.228 0.719 1.00 0.00 C ATOM 518 SD MET A 31 -18.591 0.522 -0.865 1.00 0.00 S ATOM 519 CE MET A 31 -19.798 -0.165 -1.996 1.00 0.00 C ATOM 520 OXT MET A 31 -20.315 -0.830 3.962 1.00 0.00 O ATOM 0 H MET A 31 -18.044 -0.351 3.162 1.00 0.00 H new ATOM 0 HA MET A 31 -19.556 2.149 3.613 1.00 0.00 H new ATOM 0 HB2 MET A 31 -20.420 2.006 1.336 1.00 0.00 H new ATOM 0 HB3 MET A 31 -18.674 2.151 1.306 1.00 0.00 H new ATOM 0 HG2 MET A 31 -18.856 -0.540 1.266 1.00 0.00 H new ATOM 0 HG3 MET A 31 -20.406 -0.160 0.542 1.00 0.00 H new ATOM 0 HE1 MET A 31 -19.439 -0.058 -3.020 1.00 0.00 H new ATOM 0 HE2 MET A 31 -19.947 -1.221 -1.772 1.00 0.00 H new ATOM 0 HE3 MET A 31 -20.744 0.366 -1.886 1.00 0.00 H new TER 530 MET A 31