USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -74:sc= 0.376 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 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 15 SER OG : rot -84:sc= 0.227 USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00874) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.661 K(o=-0.66,f=-3.3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 1.866 1.337 -3.055 1.00 54.25 N ATOM 9 CA ARG A 2 1.378 2.009 -4.254 1.00 15.55 C ATOM 10 C ARG A 2 0.362 1.140 -4.989 1.00 63.15 C ATOM 11 O ARG A 2 -0.464 1.642 -5.750 1.00 74.50 O ATOM 12 CB ARG A 2 2.543 2.350 -5.184 1.00 22.40 C ATOM 13 CG ARG A 2 3.273 1.128 -5.717 1.00 63.23 C ATOM 14 CD ARG A 2 4.607 0.925 -5.015 1.00 12.10 C ATOM 15 NE ARG A 2 5.481 2.087 -5.155 1.00 21.44 N ATOM 16 CZ ARG A 2 6.598 2.254 -4.455 1.00 14.33 C ATOM 17 NH1 ARG A 2 6.974 1.340 -3.571 1.00 51.13 N ATOM 18 NH2 ARG A 2 7.341 3.338 -4.638 1.00 55.33 N ATOM 0 HA ARG A 2 0.886 2.932 -3.948 1.00 15.55 H new ATOM 0 HB2 ARG A 2 2.167 2.934 -6.024 1.00 22.40 H new ATOM 0 HB3 ARG A 2 3.252 2.982 -4.648 1.00 22.40 H new ATOM 0 HG2 ARG A 2 2.651 0.243 -5.581 1.00 63.23 H new ATOM 0 HG3 ARG A 2 3.438 1.240 -6.789 1.00 63.23 H new ATOM 0 HD2 ARG A 2 4.434 0.727 -3.957 1.00 12.10 H new ATOM 0 HD3 ARG A 2 5.103 0.046 -5.427 1.00 12.10 H new ATOM 0 HE ARG A 2 5.220 2.809 -5.826 1.00 21.44 H new ATOM 0 HH11 ARG A 2 6.405 0.506 -3.427 1.00 51.13 H new ATOM 0 HH12 ARG A 2 7.832 1.471 -3.035 1.00 51.13 H new ATOM 0 HH21 ARG A 2 7.055 4.044 -5.316 1.00 55.33 H new ATOM 0 HH22 ARG A 2 8.198 3.465 -4.100 1.00 55.33 H new ATOM 32 N GLY A 3 0.432 -0.168 -4.757 1.00 51.55 N ATOM 33 CA GLY A 3 -0.486 -1.086 -5.406 1.00 43.11 C ATOM 34 C GLY A 3 -1.507 -1.661 -4.444 1.00 65.15 C ATOM 35 O GLY A 3 -2.624 -1.992 -4.840 1.00 55.32 O ATOM 0 H GLY A 3 1.107 -0.608 -4.132 1.00 51.55 H new ATOM 0 HA2 GLY A 3 -1.003 -0.568 -6.213 1.00 43.11 H new ATOM 0 HA3 GLY A 3 0.079 -1.900 -5.860 1.00 43.11 H new ATOM 39 N ARG A 4 -1.122 -1.783 -3.178 1.00 43.42 N ATOM 40 CA ARG A 4 -2.011 -2.325 -2.158 1.00 50.21 C ATOM 41 C ARG A 4 -3.126 -1.337 -1.828 1.00 51.21 C ATOM 42 O ARG A 4 -4.270 -1.730 -1.605 1.00 75.33 O ATOM 43 CB ARG A 4 -1.223 -2.662 -0.891 1.00 62.53 C ATOM 44 CG ARG A 4 -0.086 -3.644 -1.125 1.00 34.54 C ATOM 45 CD ARG A 4 0.173 -4.499 0.106 1.00 1.12 C ATOM 46 NE ARG A 4 0.880 -5.733 -0.224 1.00 24.34 N ATOM 47 CZ ARG A 4 2.168 -5.779 -0.546 1.00 42.32 C ATOM 48 NH1 ARG A 4 2.886 -4.664 -0.582 1.00 32.42 N ATOM 49 NH2 ARG A 4 2.741 -6.941 -0.834 1.00 11.33 N ATOM 0 H ARG A 4 -0.200 -1.514 -2.834 1.00 43.42 H new ATOM 0 HA ARG A 4 -2.461 -3.237 -2.551 1.00 50.21 H new ATOM 0 HB2 ARG A 4 -0.817 -1.742 -0.470 1.00 62.53 H new ATOM 0 HB3 ARG A 4 -1.905 -3.078 -0.149 1.00 62.53 H new ATOM 0 HG2 ARG A 4 -0.327 -4.287 -1.972 1.00 34.54 H new ATOM 0 HG3 ARG A 4 0.820 -3.098 -1.387 1.00 34.54 H new ATOM 0 HD2 ARG A 4 0.758 -3.928 0.827 1.00 1.12 H new ATOM 0 HD3 ARG A 4 -0.776 -4.742 0.585 1.00 1.12 H new ATOM 0 HE ARG A 4 0.356 -6.608 -0.206 1.00 24.34 H new ATOM 0 HH11 ARG A 4 2.449 -3.769 -0.362 1.00 32.42 H new ATOM 0 HH12 ARG A 4 3.875 -4.702 -0.830 1.00 32.42 H new ATOM 0 HH21 ARG A 4 2.192 -7.800 -0.808 1.00 11.33 H new ATOM 0 HH22 ARG A 4 3.730 -6.975 -1.081 1.00 11.33 H new ATOM 63 N GLU A 5 -2.783 -0.053 -1.798 1.00 44.13 N ATOM 64 CA GLU A 5 -3.755 0.990 -1.494 1.00 41.40 C ATOM 65 C GLU A 5 -4.489 1.435 -2.756 1.00 31.41 C ATOM 66 O GLU A 5 -5.430 2.227 -2.694 1.00 22.51 O ATOM 67 CB GLU A 5 -3.062 2.190 -0.845 1.00 12.24 C ATOM 68 CG GLU A 5 -4.001 3.074 -0.041 1.00 35.43 C ATOM 69 CD GLU A 5 -3.348 3.637 1.207 1.00 73.45 C ATOM 70 OE1 GLU A 5 -3.294 2.917 2.225 1.00 35.24 O ATOM 71 OE2 GLU A 5 -2.890 4.798 1.163 1.00 35.20 O ATOM 0 H GLU A 5 -1.840 0.289 -1.980 1.00 44.13 H new ATOM 0 HA GLU A 5 -4.484 0.579 -0.796 1.00 41.40 H new ATOM 0 HB2 GLU A 5 -2.267 1.830 -0.192 1.00 12.24 H new ATOM 0 HB3 GLU A 5 -2.589 2.790 -1.622 1.00 12.24 H new ATOM 0 HG2 GLU A 5 -4.346 3.896 -0.668 1.00 35.43 H new ATOM 0 HG3 GLU A 5 -4.882 2.498 0.243 1.00 35.43 H new ATOM 78 N PHE A 6 -4.052 0.919 -3.900 1.00 42.41 N ATOM 79 CA PHE A 6 -4.665 1.263 -5.177 1.00 54.44 C ATOM 80 C PHE A 6 -5.739 0.248 -5.556 1.00 72.41 C ATOM 81 O PHE A 6 -6.817 0.613 -6.023 1.00 15.41 O ATOM 82 CB PHE A 6 -3.603 1.332 -6.276 1.00 5.31 C ATOM 83 CG PHE A 6 -3.384 2.718 -6.812 1.00 41.14 C ATOM 84 CD1 PHE A 6 -2.609 3.631 -6.115 1.00 63.24 C ATOM 85 CD2 PHE A 6 -3.953 3.108 -8.014 1.00 31.20 C ATOM 86 CE1 PHE A 6 -2.407 4.907 -6.607 1.00 23.34 C ATOM 87 CE2 PHE A 6 -3.754 4.382 -8.510 1.00 53.45 C ATOM 88 CZ PHE A 6 -2.979 5.283 -7.806 1.00 71.41 C ATOM 0 H PHE A 6 -3.276 0.261 -3.969 1.00 42.41 H new ATOM 0 HA PHE A 6 -5.134 2.241 -5.073 1.00 54.44 H new ATOM 0 HB2 PHE A 6 -2.661 0.950 -5.884 1.00 5.31 H new ATOM 0 HB3 PHE A 6 -3.897 0.676 -7.096 1.00 5.31 H new ATOM 0 HD1 PHE A 6 -2.158 3.343 -5.177 1.00 63.24 H new ATOM 0 HD2 PHE A 6 -4.559 2.408 -8.570 1.00 31.20 H new ATOM 0 HE1 PHE A 6 -1.802 5.610 -6.054 1.00 23.34 H new ATOM 0 HE2 PHE A 6 -4.204 4.673 -9.448 1.00 53.45 H new ATOM 0 HZ PHE A 6 -2.821 6.279 -8.192 1.00 71.41 H new ATOM 98 N MET A 7 -5.435 -1.030 -5.352 1.00 10.13 N ATOM 99 CA MET A 7 -6.374 -2.099 -5.671 1.00 21.11 C ATOM 100 C MET A 7 -7.699 -1.894 -4.944 1.00 30.24 C ATOM 101 O MET A 7 -8.769 -2.000 -5.542 1.00 73.23 O ATOM 102 CB MET A 7 -5.779 -3.458 -5.297 1.00 64.03 C ATOM 103 CG MET A 7 -5.294 -3.534 -3.859 1.00 31.54 C ATOM 104 SD MET A 7 -4.354 -5.035 -3.521 1.00 62.51 S ATOM 105 CE MET A 7 -5.545 -5.974 -2.568 1.00 2.25 C ATOM 0 H MET A 7 -4.546 -1.350 -4.967 1.00 10.13 H new ATOM 0 HA MET A 7 -6.561 -2.075 -6.745 1.00 21.11 H new ATOM 0 HB2 MET A 7 -6.530 -4.231 -5.460 1.00 64.03 H new ATOM 0 HB3 MET A 7 -4.946 -3.677 -5.965 1.00 64.03 H new ATOM 0 HG2 MET A 7 -4.673 -2.665 -3.643 1.00 31.54 H new ATOM 0 HG3 MET A 7 -6.151 -3.488 -3.188 1.00 31.54 H new ATOM 0 HE1 MET A 7 -5.110 -6.932 -2.284 1.00 2.25 H new ATOM 0 HE2 MET A 7 -5.813 -5.417 -1.670 1.00 2.25 H new ATOM 0 HE3 MET A 7 -6.438 -6.146 -3.169 1.00 2.25 H new ATOM 115 N SER A 8 -7.620 -1.601 -3.650 1.00 4.44 N ATOM 116 CA SER A 8 -8.813 -1.385 -2.840 1.00 51.01 C ATOM 117 C SER A 8 -9.530 -0.105 -3.259 1.00 5.33 C ATOM 118 O SER A 8 -10.733 -0.109 -3.513 1.00 12.23 O ATOM 119 CB SER A 8 -8.443 -1.314 -1.357 1.00 74.42 C ATOM 120 OG SER A 8 -9.601 -1.197 -0.548 1.00 43.51 O ATOM 0 H SER A 8 -6.742 -1.508 -3.140 1.00 4.44 H new ATOM 0 HA SER A 8 -9.487 -2.227 -2.999 1.00 51.01 H new ATOM 0 HB2 SER A 8 -7.887 -2.208 -1.074 1.00 74.42 H new ATOM 0 HB3 SER A 8 -7.786 -0.462 -1.183 1.00 74.42 H new ATOM 0 HG SER A 8 -9.963 -0.290 -0.624 1.00 43.51 H new ATOM 126 N ASN A 9 -8.779 0.990 -3.328 1.00 52.21 N ATOM 127 CA ASN A 9 -9.342 2.279 -3.715 1.00 65.12 C ATOM 128 C ASN A 9 -10.011 2.191 -5.083 1.00 43.55 C ATOM 129 O ASN A 9 -11.024 2.845 -5.334 1.00 52.11 O ATOM 130 CB ASN A 9 -8.249 3.350 -3.737 1.00 21.22 C ATOM 131 CG ASN A 9 -8.785 4.714 -4.125 1.00 5.40 C ATOM 132 OD1 ASN A 9 -9.683 5.249 -3.475 1.00 73.30 O ATOM 133 ND2 ASN A 9 -8.233 5.285 -5.190 1.00 13.12 N ATOM 0 H ASN A 9 -7.780 1.010 -3.121 1.00 52.21 H new ATOM 0 HA ASN A 9 -10.097 2.554 -2.978 1.00 65.12 H new ATOM 0 HB2 ASN A 9 -7.784 3.412 -2.753 1.00 21.22 H new ATOM 0 HB3 ASN A 9 -7.469 3.056 -4.440 1.00 21.22 H new ATOM 0 HD21 ASN A 9 -8.551 6.204 -5.499 1.00 13.12 H new ATOM 0 HD22 ASN A 9 -7.491 4.805 -5.699 1.00 13.12 H new ATOM 140 N LEU A 10 -9.438 1.380 -5.965 1.00 63.32 N ATOM 141 CA LEU A 10 -9.979 1.205 -7.309 1.00 5.32 C ATOM 142 C LEU A 10 -11.479 0.933 -7.261 1.00 4.40 C ATOM 143 O LEU A 10 -12.282 1.738 -7.733 1.00 50.11 O ATOM 144 CB LEU A 10 -9.263 0.057 -8.023 1.00 11.22 C ATOM 145 CG LEU A 10 -9.644 -0.164 -9.487 1.00 51.11 C ATOM 146 CD1 LEU A 10 -10.918 -0.989 -9.589 1.00 4.15 C ATOM 147 CD2 LEU A 10 -9.812 1.169 -10.202 1.00 4.13 C ATOM 0 H LEU A 10 -8.599 0.833 -5.774 1.00 63.32 H new ATOM 0 HA LEU A 10 -9.814 2.129 -7.864 1.00 5.32 H new ATOM 0 HB2 LEU A 10 -8.189 0.237 -7.971 1.00 11.22 H new ATOM 0 HB3 LEU A 10 -9.459 -0.864 -7.474 1.00 11.22 H new ATOM 0 HG LEU A 10 -8.838 -0.715 -9.972 1.00 51.11 H new ATOM 0 HD11 LEU A 10 -11.173 -1.136 -10.638 1.00 4.15 H new ATOM 0 HD12 LEU A 10 -10.763 -1.958 -9.114 1.00 4.15 H new ATOM 0 HD13 LEU A 10 -11.732 -0.465 -9.087 1.00 4.15 H new ATOM 0 HD21 LEU A 10 -10.083 0.992 -11.243 1.00 4.13 H new ATOM 0 HD22 LEU A 10 -10.598 1.746 -9.715 1.00 4.13 H new ATOM 0 HD23 LEU A 10 -8.875 1.725 -10.161 1.00 4.13 H new ATOM 159 N LYS A 11 -11.850 -0.205 -6.686 1.00 32.14 N ATOM 160 CA LYS A 11 -13.254 -0.583 -6.572 1.00 21.01 C ATOM 161 C LYS A 11 -14.049 0.492 -5.838 1.00 50.21 C ATOM 162 O LYS A 11 -15.222 0.719 -6.133 1.00 61.33 O ATOM 163 CB LYS A 11 -13.386 -1.920 -5.838 1.00 43.43 C ATOM 164 CG LYS A 11 -14.044 -3.007 -6.670 1.00 24.44 C ATOM 165 CD LYS A 11 -13.845 -4.380 -6.049 1.00 35.11 C ATOM 166 CE LYS A 11 -15.176 -5.054 -5.750 1.00 41.11 C ATOM 167 NZ LYS A 11 -15.086 -5.960 -4.571 1.00 55.25 N ATOM 0 H LYS A 11 -11.198 -0.883 -6.291 1.00 32.14 H new ATOM 0 HA LYS A 11 -13.659 -0.686 -7.579 1.00 21.01 H new ATOM 0 HB2 LYS A 11 -12.395 -2.257 -5.533 1.00 43.43 H new ATOM 0 HB3 LYS A 11 -13.966 -1.770 -4.927 1.00 43.43 H new ATOM 0 HG2 LYS A 11 -15.110 -2.800 -6.764 1.00 24.44 H new ATOM 0 HG3 LYS A 11 -13.628 -2.998 -7.677 1.00 24.44 H new ATOM 0 HD2 LYS A 11 -13.263 -5.006 -6.725 1.00 35.11 H new ATOM 0 HD3 LYS A 11 -13.269 -4.284 -5.128 1.00 35.11 H new ATOM 0 HE2 LYS A 11 -15.935 -4.294 -5.567 1.00 41.11 H new ATOM 0 HE3 LYS A 11 -15.499 -5.623 -6.622 1.00 41.11 H new ATOM 0 HZ1 LYS A 11 -16.013 -6.400 -4.400 1.00 55.25 H new ATOM 0 HZ2 LYS A 11 -14.380 -6.701 -4.756 1.00 55.25 H new ATOM 0 HZ3 LYS A 11 -14.803 -5.413 -3.733 1.00 55.25 H new ATOM 181 N GLU A 12 -13.402 1.152 -4.882 1.00 60.23 N ATOM 182 CA GLU A 12 -14.050 2.204 -4.108 1.00 31.52 C ATOM 183 C GLU A 12 -14.412 3.389 -4.997 1.00 54.51 C ATOM 184 O GLU A 12 -15.390 4.094 -4.745 1.00 33.21 O ATOM 185 CB GLU A 12 -13.138 2.665 -2.970 1.00 3.54 C ATOM 186 CG GLU A 12 -12.919 1.610 -1.899 1.00 4.23 C ATOM 187 CD GLU A 12 -11.940 2.057 -0.831 1.00 3.45 C ATOM 188 OE1 GLU A 12 -11.773 3.283 -0.656 1.00 25.35 O ATOM 189 OE2 GLU A 12 -11.341 1.183 -0.170 1.00 42.22 O ATOM 0 H GLU A 12 -12.430 0.977 -4.625 1.00 60.23 H new ATOM 0 HA GLU A 12 -14.968 1.796 -3.685 1.00 31.52 H new ATOM 0 HB2 GLU A 12 -12.173 2.955 -3.385 1.00 3.54 H new ATOM 0 HB3 GLU A 12 -13.568 3.554 -2.509 1.00 3.54 H new ATOM 0 HG2 GLU A 12 -13.874 1.368 -1.433 1.00 4.23 H new ATOM 0 HG3 GLU A 12 -12.550 0.696 -2.365 1.00 4.23 H new ATOM 196 N LYS A 13 -13.617 3.605 -6.039 1.00 64.21 N ATOM 197 CA LYS A 13 -13.852 4.704 -6.968 1.00 3.13 C ATOM 198 C LYS A 13 -14.847 4.299 -8.050 1.00 31.30 C ATOM 199 O LYS A 13 -15.709 5.086 -8.441 1.00 54.53 O ATOM 200 CB LYS A 13 -12.535 5.146 -7.611 1.00 11.24 C ATOM 201 CG LYS A 13 -12.415 6.651 -7.777 1.00 4.12 C ATOM 202 CD LYS A 13 -11.827 7.304 -6.537 1.00 23.21 C ATOM 203 CE LYS A 13 -11.883 8.821 -6.626 1.00 13.23 C ATOM 204 NZ LYS A 13 -10.695 9.380 -7.328 1.00 0.44 N ATOM 0 H LYS A 13 -12.803 3.032 -6.262 1.00 64.21 H new ATOM 0 HA LYS A 13 -14.273 5.538 -6.406 1.00 3.13 H new ATOM 0 HB2 LYS A 13 -11.705 4.789 -7.002 1.00 11.24 H new ATOM 0 HB3 LYS A 13 -12.440 4.672 -8.588 1.00 11.24 H new ATOM 0 HG2 LYS A 13 -11.787 6.874 -8.639 1.00 4.12 H new ATOM 0 HG3 LYS A 13 -13.398 7.075 -7.981 1.00 4.12 H new ATOM 0 HD2 LYS A 13 -12.373 6.970 -5.655 1.00 23.21 H new ATOM 0 HD3 LYS A 13 -10.793 6.984 -6.412 1.00 23.21 H new ATOM 0 HE2 LYS A 13 -12.790 9.121 -7.152 1.00 13.23 H new ATOM 0 HE3 LYS A 13 -11.943 9.242 -5.622 1.00 13.23 H new ATOM 0 HZ1 LYS A 13 -10.771 10.416 -7.368 1.00 0.44 H new ATOM 0 HZ2 LYS A 13 -9.831 9.116 -6.813 1.00 0.44 H new ATOM 0 HZ3 LYS A 13 -10.652 8.999 -8.295 1.00 0.44 H new ATOM 218 N LEU A 14 -14.724 3.066 -8.529 1.00 64.20 N ATOM 219 CA LEU A 14 -15.614 2.555 -9.566 1.00 20.04 C ATOM 220 C LEU A 14 -17.075 2.773 -9.184 1.00 62.43 C ATOM 221 O LEU A 14 -17.896 3.149 -10.021 1.00 4.01 O ATOM 222 CB LEU A 14 -15.353 1.066 -9.802 1.00 1.35 C ATOM 223 CG LEU A 14 -13.995 0.711 -10.408 1.00 71.03 C ATOM 224 CD1 LEU A 14 -13.919 -0.777 -10.711 1.00 22.40 C ATOM 225 CD2 LEU A 14 -13.744 1.527 -11.668 1.00 22.10 C ATOM 0 H LEU A 14 -14.016 2.401 -8.216 1.00 64.20 H new ATOM 0 HA LEU A 14 -15.412 3.103 -10.487 1.00 20.04 H new ATOM 0 HB2 LEU A 14 -15.451 0.545 -8.850 1.00 1.35 H new ATOM 0 HB3 LEU A 14 -16.133 0.680 -10.458 1.00 1.35 H new ATOM 0 HG LEU A 14 -13.219 0.953 -9.681 1.00 71.03 H new ATOM 0 HD11 LEU A 14 -12.946 -1.011 -11.142 1.00 22.40 H new ATOM 0 HD12 LEU A 14 -14.054 -1.343 -9.789 1.00 22.40 H new ATOM 0 HD13 LEU A 14 -14.703 -1.045 -11.419 1.00 22.40 H new ATOM 0 HD21 LEU A 14 -12.773 1.261 -12.086 1.00 22.10 H new ATOM 0 HD22 LEU A 14 -14.524 1.316 -12.400 1.00 22.10 H new ATOM 0 HD23 LEU A 14 -13.755 2.589 -11.422 1.00 22.10 H new ATOM 237 N SER A 15 -17.392 2.535 -7.916 1.00 24.05 N ATOM 238 CA SER A 15 -18.754 2.703 -7.423 1.00 41.44 C ATOM 239 C SER A 15 -19.268 4.110 -7.717 1.00 25.31 C ATOM 240 O SER A 15 -20.471 4.328 -7.851 1.00 21.05 O ATOM 241 CB SER A 15 -18.813 2.430 -5.919 1.00 43.32 C ATOM 242 OG SER A 15 -18.420 3.572 -5.178 1.00 15.42 O ATOM 0 H SER A 15 -16.724 2.225 -7.211 1.00 24.05 H new ATOM 0 HA SER A 15 -19.392 1.986 -7.940 1.00 41.44 H new ATOM 0 HB2 SER A 15 -19.826 2.141 -5.638 1.00 43.32 H new ATOM 0 HB3 SER A 15 -18.162 1.591 -5.673 1.00 43.32 H new ATOM 0 HG SER A 15 -17.443 3.597 -5.109 1.00 15.42 H new ATOM 248 N GLY A 16 -18.344 5.062 -7.816 1.00 34.32 N ATOM 249 CA GLY A 16 -18.722 6.435 -8.092 1.00 50.35 C ATOM 250 C GLY A 16 -18.521 6.810 -9.548 1.00 35.15 C ATOM 251 O GLY A 16 -19.346 7.510 -10.135 1.00 42.32 O ATOM 0 H GLY A 16 -17.342 4.906 -7.710 1.00 34.32 H new ATOM 0 HA2 GLY A 16 -19.768 6.582 -7.823 1.00 50.35 H new ATOM 0 HA3 GLY A 16 -18.134 7.104 -7.463 1.00 50.35 H new ATOM 255 N VAL A 17 -17.422 6.344 -10.131 1.00 23.22 N ATOM 256 CA VAL A 17 -17.115 6.634 -11.526 1.00 44.42 C ATOM 257 C VAL A 17 -18.263 6.221 -12.439 1.00 72.13 C ATOM 258 O VAL A 17 -18.453 6.791 -13.514 1.00 61.42 O ATOM 259 CB VAL A 17 -15.829 5.917 -11.979 1.00 73.32 C ATOM 260 CG1 VAL A 17 -16.151 4.525 -12.502 1.00 64.11 C ATOM 261 CG2 VAL A 17 -15.105 6.738 -13.035 1.00 70.23 C ATOM 0 H VAL A 17 -16.729 5.764 -9.659 1.00 23.22 H new ATOM 0 HA VAL A 17 -16.966 7.711 -11.600 1.00 44.42 H new ATOM 0 HB VAL A 17 -15.169 5.812 -11.118 1.00 73.32 H new ATOM 0 HG11 VAL A 17 -15.231 4.033 -12.818 1.00 64.11 H new ATOM 0 HG12 VAL A 17 -16.623 3.940 -11.713 1.00 64.11 H new ATOM 0 HG13 VAL A 17 -16.830 4.603 -13.351 1.00 64.11 H new ATOM 0 HG21 VAL A 17 -14.199 6.216 -13.343 1.00 70.23 H new ATOM 0 HG22 VAL A 17 -15.756 6.876 -13.898 1.00 70.23 H new ATOM 0 HG23 VAL A 17 -14.840 7.711 -12.621 1.00 70.23 H new ATOM 271 N LYS A 18 -19.029 5.226 -12.004 1.00 63.23 N ATOM 272 CA LYS A 18 -20.161 4.735 -12.781 1.00 13.43 C ATOM 273 C LYS A 18 -21.255 5.794 -12.876 1.00 0.51 C ATOM 274 O LYS A 18 -22.083 5.763 -13.785 1.00 52.54 O ATOM 275 CB LYS A 18 -20.725 3.460 -12.149 1.00 41.44 C ATOM 276 CG LYS A 18 -19.986 2.199 -12.562 1.00 42.32 C ATOM 277 CD LYS A 18 -20.637 0.956 -11.981 1.00 20.44 C ATOM 278 CE LYS A 18 -19.599 -0.077 -11.570 1.00 65.12 C ATOM 279 NZ LYS A 18 -19.273 0.010 -10.120 1.00 31.34 N ATOM 0 H LYS A 18 -18.886 4.744 -11.117 1.00 63.23 H new ATOM 0 HA LYS A 18 -19.809 4.509 -13.788 1.00 13.43 H new ATOM 0 HB2 LYS A 18 -20.687 3.555 -11.064 1.00 41.44 H new ATOM 0 HB3 LYS A 18 -21.775 3.362 -12.424 1.00 41.44 H new ATOM 0 HG2 LYS A 18 -19.968 2.127 -13.649 1.00 42.32 H new ATOM 0 HG3 LYS A 18 -18.950 2.258 -12.229 1.00 42.32 H new ATOM 0 HD2 LYS A 18 -21.241 1.231 -11.116 1.00 20.44 H new ATOM 0 HD3 LYS A 18 -21.314 0.521 -12.717 1.00 20.44 H new ATOM 0 HE2 LYS A 18 -19.970 -1.076 -11.799 1.00 65.12 H new ATOM 0 HE3 LYS A 18 -18.691 0.068 -12.156 1.00 65.12 H new ATOM 0 HZ1 LYS A 18 -18.502 -0.652 -9.897 1.00 31.34 H new ATOM 0 HZ2 LYS A 18 -18.975 0.979 -9.889 1.00 31.34 H new ATOM 0 HZ3 LYS A 18 -20.114 -0.237 -9.560 1.00 31.34 H new ATOM 293 N GLU A 19 -21.250 6.731 -11.932 1.00 20.40 N ATOM 294 CA GLU A 19 -22.242 7.799 -11.911 1.00 50.04 C ATOM 295 C GLU A 19 -22.174 8.629 -13.190 1.00 53.12 C ATOM 296 O GLU A 19 -23.199 8.945 -13.794 1.00 75.35 O ATOM 297 CB GLU A 19 -22.028 8.700 -10.693 1.00 54.35 C ATOM 298 CG GLU A 19 -22.856 9.974 -10.726 1.00 42.23 C ATOM 299 CD GLU A 19 -23.650 10.187 -9.452 1.00 74.24 C ATOM 300 OE1 GLU A 19 -24.620 9.434 -9.225 1.00 31.22 O ATOM 301 OE2 GLU A 19 -23.302 11.107 -8.683 1.00 23.40 O ATOM 0 H GLU A 19 -20.570 6.772 -11.173 1.00 20.40 H new ATOM 0 HA GLU A 19 -23.230 7.342 -11.847 1.00 50.04 H new ATOM 0 HB2 GLU A 19 -22.273 8.141 -9.790 1.00 54.35 H new ATOM 0 HB3 GLU A 19 -20.972 8.964 -10.628 1.00 54.35 H new ATOM 0 HG2 GLU A 19 -22.197 10.827 -10.886 1.00 42.23 H new ATOM 0 HG3 GLU A 19 -23.540 9.936 -11.574 1.00 42.23 H new ATOM 308 N LYS A 20 -20.959 8.980 -13.597 1.00 10.23 N ATOM 309 CA LYS A 20 -20.755 9.773 -14.803 1.00 63.24 C ATOM 310 C LYS A 20 -20.424 8.877 -15.993 1.00 54.32 C ATOM 311 O LYS A 20 -20.809 9.167 -17.126 1.00 10.34 O ATOM 312 CB LYS A 20 -19.630 10.788 -14.587 1.00 64.54 C ATOM 313 CG LYS A 20 -19.659 11.446 -13.219 1.00 51.21 C ATOM 314 CD LYS A 20 -18.833 10.669 -12.208 1.00 34.41 C ATOM 315 CE LYS A 20 -17.757 11.540 -11.580 1.00 23.15 C ATOM 316 NZ LYS A 20 -17.542 11.208 -10.144 1.00 32.22 N ATOM 0 H LYS A 20 -20.100 8.727 -13.109 1.00 10.23 H new ATOM 0 HA LYS A 20 -21.681 10.307 -15.018 1.00 63.24 H new ATOM 0 HB2 LYS A 20 -18.671 10.288 -14.720 1.00 64.54 H new ATOM 0 HB3 LYS A 20 -19.696 11.560 -15.354 1.00 64.54 H new ATOM 0 HG2 LYS A 20 -19.278 12.464 -13.296 1.00 51.21 H new ATOM 0 HG3 LYS A 20 -20.689 11.517 -12.870 1.00 51.21 H new ATOM 0 HD2 LYS A 20 -19.486 10.276 -11.428 1.00 34.41 H new ATOM 0 HD3 LYS A 20 -18.369 9.812 -12.697 1.00 34.41 H new ATOM 0 HE2 LYS A 20 -16.822 11.413 -12.126 1.00 23.15 H new ATOM 0 HE3 LYS A 20 -18.039 12.589 -11.672 1.00 23.15 H new ATOM 0 HZ1 LYS A 20 -16.801 11.824 -9.753 1.00 32.22 H new ATOM 0 HZ2 LYS A 20 -18.427 11.354 -9.618 1.00 32.22 H new ATOM 0 HZ3 LYS A 20 -17.248 10.214 -10.058 1.00 32.22 H new ATOM 330 N MET A 21 -19.711 7.788 -15.728 1.00 21.10 N ATOM 331 CA MET A 21 -19.332 6.849 -16.777 1.00 62.14 C ATOM 332 C MET A 21 -20.567 6.244 -17.437 1.00 63.34 C ATOM 333 O MET A 21 -20.893 6.565 -18.580 1.00 62.54 O ATOM 334 CB MET A 21 -18.450 5.738 -16.203 1.00 42.44 C ATOM 335 CG MET A 21 -18.288 4.548 -17.135 1.00 51.20 C ATOM 336 SD MET A 21 -17.293 3.230 -16.412 1.00 31.05 S ATOM 337 CE MET A 21 -17.505 1.937 -17.633 1.00 23.13 C ATOM 0 H MET A 21 -19.384 7.534 -14.796 1.00 21.10 H new ATOM 0 HA MET A 21 -18.769 7.396 -17.533 1.00 62.14 H new ATOM 0 HB2 MET A 21 -17.466 6.148 -15.976 1.00 42.44 H new ATOM 0 HB3 MET A 21 -18.878 5.396 -15.261 1.00 42.44 H new ATOM 0 HG2 MET A 21 -19.272 4.156 -17.392 1.00 51.20 H new ATOM 0 HG3 MET A 21 -17.825 4.880 -18.064 1.00 51.20 H new ATOM 0 HE1 MET A 21 -16.947 1.052 -17.327 1.00 23.13 H new ATOM 0 HE2 MET A 21 -18.563 1.688 -17.719 1.00 23.13 H new ATOM 0 HE3 MET A 21 -17.134 2.283 -18.598 1.00 23.13 H new ATOM 347 N LYS A 22 -21.250 5.366 -16.711 1.00 13.24 N ATOM 348 CA LYS A 22 -22.450 4.716 -17.224 1.00 51.24 C ATOM 349 C LYS A 22 -23.426 5.743 -17.790 1.00 2.44 C ATOM 350 O LYS A 22 -24.196 5.445 -18.701 1.00 41.34 O ATOM 351 CB LYS A 22 -23.130 3.906 -16.118 1.00 2.30 C ATOM 352 CG LYS A 22 -24.285 3.053 -16.611 1.00 71.43 C ATOM 353 CD LYS A 22 -24.444 1.793 -15.776 1.00 15.41 C ATOM 354 CE LYS A 22 -24.795 0.592 -16.640 1.00 61.21 C ATOM 355 NZ LYS A 22 -25.370 -0.522 -15.835 1.00 44.53 N ATOM 0 H LYS A 22 -20.993 5.088 -15.764 1.00 13.24 H new ATOM 0 HA LYS A 22 -22.152 4.043 -18.028 1.00 51.24 H new ATOM 0 HB2 LYS A 22 -22.390 3.261 -15.644 1.00 2.30 H new ATOM 0 HB3 LYS A 22 -23.495 4.589 -15.351 1.00 2.30 H new ATOM 0 HG2 LYS A 22 -25.207 3.633 -16.576 1.00 71.43 H new ATOM 0 HG3 LYS A 22 -24.119 2.781 -17.653 1.00 71.43 H new ATOM 0 HD2 LYS A 22 -23.519 1.595 -15.235 1.00 15.41 H new ATOM 0 HD3 LYS A 22 -25.224 1.946 -15.030 1.00 15.41 H new ATOM 0 HE2 LYS A 22 -25.509 0.892 -17.406 1.00 61.21 H new ATOM 0 HE3 LYS A 22 -23.901 0.243 -17.157 1.00 61.21 H new ATOM 0 HZ1 LYS A 22 -25.596 -1.322 -16.460 1.00 44.53 H new ATOM 0 HZ2 LYS A 22 -24.679 -0.826 -15.120 1.00 44.53 H new ATOM 0 HZ3 LYS A 22 -26.237 -0.197 -15.362 1.00 44.53 H new ATOM 369 N ASN A 23 -23.386 6.954 -17.243 1.00 12.04 N ATOM 370 CA ASN A 23 -24.267 8.026 -17.694 1.00 23.45 C ATOM 371 C ASN A 23 -23.851 8.527 -19.073 1.00 41.11 C ATOM 372 O ASN A 23 -24.659 8.565 -20.001 1.00 13.54 O ATOM 373 CB ASN A 23 -24.251 9.182 -16.692 1.00 50.20 C ATOM 374 CG ASN A 23 -25.311 10.224 -16.995 1.00 32.53 C ATOM 375 OD1 ASN A 23 -25.553 10.561 -18.154 1.00 23.22 O ATOM 376 ND2 ASN A 23 -25.950 10.738 -15.950 1.00 44.54 N ATOM 0 H ASN A 23 -22.754 7.217 -16.487 1.00 12.04 H new ATOM 0 HA ASN A 23 -25.279 7.627 -17.762 1.00 23.45 H new ATOM 0 HB2 ASN A 23 -24.407 8.790 -15.687 1.00 50.20 H new ATOM 0 HB3 ASN A 23 -23.268 9.654 -16.701 1.00 50.20 H new ATOM 0 HD21 ASN A 23 -26.674 11.442 -16.091 1.00 44.54 H new ATOM 0 HD22 ASN A 23 -25.716 10.429 -15.007 1.00 44.54 H new ATOM 383 N SER A 24 -22.584 8.910 -19.201 1.00 14.04 N ATOM 384 CA SER A 24 -22.061 9.412 -20.466 1.00 14.22 C ATOM 385 C SER A 24 -22.817 10.662 -20.908 1.00 61.54 C ATOM 386 O SER A 24 -22.971 10.915 -22.102 1.00 13.11 O ATOM 387 CB SER A 24 -22.159 8.334 -21.546 1.00 71.44 C ATOM 388 OG SER A 24 -21.008 8.334 -22.373 1.00 53.42 O ATOM 0 H SER A 24 -21.901 8.882 -18.444 1.00 14.04 H new ATOM 0 HA SER A 24 -21.013 9.675 -20.320 1.00 14.22 H new ATOM 0 HB2 SER A 24 -22.275 7.356 -21.079 1.00 71.44 H new ATOM 0 HB3 SER A 24 -23.048 8.504 -22.154 1.00 71.44 H new ATOM 0 HG SER A 24 -21.095 7.635 -23.054 1.00 53.42 H new