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 -170:sc=-0.00325 (180deg=-0.157) USER MOD Single : A 8 SER OG : rot -75:sc= 0.383 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 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.684 K(o=-0.68,f=-3.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 2.097 1.156 -3.373 1.00 0.32 N ATOM 9 CA ARG A 2 1.523 1.891 -4.493 1.00 74.15 C ATOM 10 C ARG A 2 0.400 1.092 -5.149 1.00 13.12 C ATOM 11 O ARG A 2 -0.470 1.654 -5.813 1.00 12.34 O ATOM 12 CB ARG A 2 2.603 2.214 -5.527 1.00 24.22 C ATOM 13 CG ARG A 2 3.222 0.982 -6.166 1.00 63.43 C ATOM 14 CD ARG A 2 4.568 0.647 -5.543 1.00 4.01 C ATOM 15 NE ARG A 2 5.681 1.183 -6.323 1.00 20.52 N ATOM 16 CZ ARG A 2 6.897 1.382 -5.827 1.00 63.52 C ATOM 17 NH1 ARG A 2 7.156 1.090 -4.560 1.00 2.41 N ATOM 18 NH2 ARG A 2 7.858 1.872 -6.600 1.00 52.30 N ATOM 0 HA ARG A 2 1.108 2.822 -4.108 1.00 74.15 H new ATOM 0 HB2 ARG A 2 2.171 2.840 -6.308 1.00 24.22 H new ATOM 0 HB3 ARG A 2 3.389 2.799 -5.049 1.00 24.22 H new ATOM 0 HG2 ARG A 2 2.547 0.134 -6.053 1.00 63.43 H new ATOM 0 HG3 ARG A 2 3.347 1.150 -7.236 1.00 63.43 H new ATOM 0 HD2 ARG A 2 4.609 1.048 -4.530 1.00 4.01 H new ATOM 0 HD3 ARG A 2 4.670 -0.435 -5.461 1.00 4.01 H new ATOM 0 HE ARG A 2 5.515 1.417 -7.302 1.00 20.52 H new ATOM 0 HH11 ARG A 2 6.420 0.711 -3.963 1.00 2.41 H new ATOM 0 HH12 ARG A 2 8.091 1.244 -4.182 1.00 2.41 H new ATOM 0 HH21 ARG A 2 7.663 2.096 -7.576 1.00 52.30 H new ATOM 0 HH22 ARG A 2 8.792 2.025 -6.218 1.00 52.30 H new ATOM 32 N GLY A 3 0.426 -0.223 -4.958 1.00 24.55 N ATOM 33 CA GLY A 3 -0.594 -1.078 -5.537 1.00 25.14 C ATOM 34 C GLY A 3 -1.559 -1.614 -4.498 1.00 62.42 C ATOM 35 O GLY A 3 -2.713 -1.911 -4.808 1.00 42.41 O ATOM 0 H GLY A 3 1.136 -0.712 -4.412 1.00 24.55 H new ATOM 0 HA2 GLY A 3 -1.149 -0.518 -6.289 1.00 25.14 H new ATOM 0 HA3 GLY A 3 -0.116 -1.913 -6.049 1.00 25.14 H new ATOM 39 N ARG A 4 -1.086 -1.741 -3.263 1.00 21.24 N ATOM 40 CA ARG A 4 -1.915 -2.248 -2.176 1.00 24.43 C ATOM 41 C ARG A 4 -2.998 -1.241 -1.803 1.00 32.05 C ATOM 42 O ARG A 4 -4.135 -1.616 -1.516 1.00 5.23 O ATOM 43 CB ARG A 4 -1.052 -2.562 -0.952 1.00 21.40 C ATOM 44 CG ARG A 4 0.054 -3.568 -1.228 1.00 42.42 C ATOM 45 CD ARG A 4 0.371 -4.400 0.004 1.00 4.45 C ATOM 46 NE ARG A 4 1.466 -5.337 -0.235 1.00 14.14 N ATOM 47 CZ ARG A 4 1.326 -6.473 -0.909 1.00 21.04 C ATOM 48 NH1 ARG A 4 0.145 -6.811 -1.408 1.00 42.40 N ATOM 49 NH2 ARG A 4 2.369 -7.274 -1.084 1.00 43.15 N ATOM 0 H ARG A 4 -0.133 -1.500 -2.990 1.00 21.24 H new ATOM 0 HA ARG A 4 -2.397 -3.164 -2.517 1.00 24.43 H new ATOM 0 HB2 ARG A 4 -0.607 -1.637 -0.585 1.00 21.40 H new ATOM 0 HB3 ARG A 4 -1.691 -2.946 -0.157 1.00 21.40 H new ATOM 0 HG2 ARG A 4 -0.246 -4.225 -2.045 1.00 42.42 H new ATOM 0 HG3 ARG A 4 0.952 -3.043 -1.554 1.00 42.42 H new ATOM 0 HD2 ARG A 4 0.633 -3.739 0.830 1.00 4.45 H new ATOM 0 HD3 ARG A 4 -0.519 -4.952 0.307 1.00 4.45 H new ATOM 0 HE ARG A 4 2.388 -5.106 0.136 1.00 14.14 H new ATOM 0 HH11 ARG A 4 -0.659 -6.198 -1.275 1.00 42.40 H new ATOM 0 HH12 ARG A 4 0.041 -7.684 -1.925 1.00 42.40 H new ATOM 0 HH21 ARG A 4 3.279 -7.018 -0.701 1.00 43.15 H new ATOM 0 HH22 ARG A 4 2.261 -8.146 -1.602 1.00 43.15 H new ATOM 63 N GLU A 5 -2.637 0.038 -1.808 1.00 50.44 N ATOM 64 CA GLU A 5 -3.579 1.099 -1.469 1.00 64.20 C ATOM 65 C GLU A 5 -4.358 1.549 -2.701 1.00 42.43 C ATOM 66 O GLU A 5 -5.278 2.362 -2.605 1.00 31.40 O ATOM 67 CB GLU A 5 -2.840 2.290 -0.855 1.00 50.03 C ATOM 68 CG GLU A 5 -3.732 3.198 -0.025 1.00 74.53 C ATOM 69 CD GLU A 5 -2.944 4.099 0.905 1.00 21.31 C ATOM 70 OE1 GLU A 5 -1.897 4.625 0.473 1.00 1.45 O ATOM 71 OE2 GLU A 5 -3.373 4.277 2.064 1.00 51.00 O ATOM 0 H GLU A 5 -1.700 0.365 -2.043 1.00 50.44 H new ATOM 0 HA GLU A 5 -4.285 0.704 -0.739 1.00 64.20 H new ATOM 0 HB2 GLU A 5 -2.029 1.919 -0.228 1.00 50.03 H new ATOM 0 HB3 GLU A 5 -2.384 2.875 -1.654 1.00 50.03 H new ATOM 0 HG2 GLU A 5 -4.339 3.811 -0.691 1.00 74.53 H new ATOM 0 HG3 GLU A 5 -4.419 2.588 0.562 1.00 74.53 H new ATOM 78 N PHE A 6 -3.982 1.017 -3.859 1.00 62.32 N ATOM 79 CA PHE A 6 -4.643 1.364 -5.111 1.00 53.54 C ATOM 80 C PHE A 6 -5.739 0.356 -5.446 1.00 45.12 C ATOM 81 O PHE A 6 -6.822 0.727 -5.897 1.00 44.34 O ATOM 82 CB PHE A 6 -3.624 1.425 -6.251 1.00 55.14 C ATOM 83 CG PHE A 6 -3.381 2.816 -6.764 1.00 61.33 C ATOM 84 CD1 PHE A 6 -2.529 3.677 -6.092 1.00 13.12 C ATOM 85 CD2 PHE A 6 -4.004 3.261 -7.919 1.00 11.53 C ATOM 86 CE1 PHE A 6 -2.303 4.957 -6.561 1.00 44.32 C ATOM 87 CE2 PHE A 6 -3.781 4.540 -8.393 1.00 40.22 C ATOM 88 CZ PHE A 6 -2.930 5.390 -7.713 1.00 32.40 C ATOM 0 H PHE A 6 -3.222 0.343 -3.956 1.00 62.32 H new ATOM 0 HA PHE A 6 -5.102 2.345 -4.990 1.00 53.54 H new ATOM 0 HB2 PHE A 6 -2.680 1.003 -5.907 1.00 55.14 H new ATOM 0 HB3 PHE A 6 -3.972 0.799 -7.073 1.00 55.14 H new ATOM 0 HD1 PHE A 6 -2.036 3.344 -5.191 1.00 13.12 H new ATOM 0 HD2 PHE A 6 -4.671 2.601 -8.454 1.00 11.53 H new ATOM 0 HE1 PHE A 6 -1.637 5.618 -6.027 1.00 44.32 H new ATOM 0 HE2 PHE A 6 -4.272 4.875 -9.295 1.00 40.22 H new ATOM 0 HZ PHE A 6 -2.756 6.390 -8.081 1.00 32.40 H new ATOM 98 N MET A 7 -5.447 -0.921 -5.222 1.00 71.13 N ATOM 99 CA MET A 7 -6.407 -1.983 -5.499 1.00 60.44 C ATOM 100 C MET A 7 -7.703 -1.761 -4.726 1.00 43.20 C ATOM 101 O MET A 7 -8.795 -1.869 -5.283 1.00 13.23 O ATOM 102 CB MET A 7 -5.811 -3.345 -5.138 1.00 31.41 C ATOM 103 CG MET A 7 -5.286 -3.420 -3.713 1.00 62.15 C ATOM 104 SD MET A 7 -4.359 -4.933 -3.393 1.00 71.34 S ATOM 105 CE MET A 7 -5.661 -6.158 -3.505 1.00 14.10 C ATOM 0 H MET A 7 -4.554 -1.245 -4.850 1.00 71.13 H new ATOM 0 HA MET A 7 -6.634 -1.964 -6.565 1.00 60.44 H new ATOM 0 HB2 MET A 7 -6.571 -4.114 -5.277 1.00 31.41 H new ATOM 0 HB3 MET A 7 -4.998 -3.571 -5.828 1.00 31.41 H new ATOM 0 HG2 MET A 7 -4.646 -2.559 -3.520 1.00 62.15 H new ATOM 0 HG3 MET A 7 -6.123 -3.358 -3.018 1.00 62.15 H new ATOM 0 HE1 MET A 7 -5.286 -7.121 -3.158 1.00 14.10 H new ATOM 0 HE2 MET A 7 -6.503 -5.852 -2.884 1.00 14.10 H new ATOM 0 HE3 MET A 7 -5.988 -6.248 -4.541 1.00 14.10 H new ATOM 115 N SER A 8 -7.573 -1.450 -3.440 1.00 53.12 N ATOM 116 CA SER A 8 -8.734 -1.216 -2.590 1.00 35.24 C ATOM 117 C SER A 8 -9.456 0.065 -2.995 1.00 41.52 C ATOM 118 O SER A 8 -10.670 0.071 -3.194 1.00 62.22 O ATOM 119 CB SER A 8 -8.310 -1.133 -1.122 1.00 62.42 C ATOM 120 OG SER A 8 -9.436 -1.000 -0.272 1.00 62.12 O ATOM 0 H SER A 8 -6.676 -1.354 -2.964 1.00 53.12 H new ATOM 0 HA SER A 8 -9.419 -2.054 -2.716 1.00 35.24 H new ATOM 0 HB2 SER A 8 -7.750 -2.028 -0.851 1.00 62.42 H new ATOM 0 HB3 SER A 8 -7.642 -0.284 -0.981 1.00 62.42 H new ATOM 0 HG SER A 8 -9.787 -0.087 -0.334 1.00 62.12 H new ATOM 126 N ASN A 9 -8.698 1.151 -3.116 1.00 31.34 N ATOM 127 CA ASN A 9 -9.264 2.440 -3.497 1.00 31.32 C ATOM 128 C ASN A 9 -9.972 2.346 -4.845 1.00 63.42 C ATOM 129 O ASN A 9 -11.007 2.977 -5.061 1.00 1.41 O ATOM 130 CB ASN A 9 -8.167 3.504 -3.557 1.00 43.22 C ATOM 131 CG ASN A 9 -8.706 4.869 -3.938 1.00 40.42 C ATOM 132 OD1 ASN A 9 -9.600 5.401 -3.281 1.00 14.54 O ATOM 133 ND2 ASN A 9 -8.163 5.443 -5.006 1.00 22.03 N ATOM 0 H ASN A 9 -7.691 1.164 -2.956 1.00 31.34 H new ATOM 0 HA ASN A 9 -9.996 2.725 -2.742 1.00 31.32 H new ATOM 0 HB2 ASN A 9 -7.674 3.569 -2.587 1.00 43.22 H new ATOM 0 HB3 ASN A 9 -7.410 3.201 -4.280 1.00 43.22 H new ATOM 0 HD21 ASN A 9 -8.485 6.361 -5.311 1.00 22.03 H new ATOM 0 HD22 ASN A 9 -7.424 4.965 -5.521 1.00 22.03 H new ATOM 140 N LEU A 10 -9.407 1.553 -5.749 1.00 71.22 N ATOM 141 CA LEU A 10 -9.984 1.375 -7.077 1.00 62.43 C ATOM 142 C LEU A 10 -11.472 1.053 -6.986 1.00 51.32 C ATOM 143 O LEU A 10 -12.314 1.822 -7.450 1.00 51.33 O ATOM 144 CB LEU A 10 -9.254 0.258 -7.826 1.00 72.10 C ATOM 145 CG LEU A 10 -9.558 0.142 -9.320 1.00 71.31 C ATOM 146 CD1 LEU A 10 -8.788 1.193 -10.105 1.00 33.42 C ATOM 147 CD2 LEU A 10 -9.224 -1.254 -9.825 1.00 73.42 C ATOM 0 H LEU A 10 -8.550 1.023 -5.587 1.00 71.22 H new ATOM 0 HA LEU A 10 -9.866 2.310 -7.625 1.00 62.43 H new ATOM 0 HB2 LEU A 10 -8.181 0.407 -7.704 1.00 72.10 H new ATOM 0 HB3 LEU A 10 -9.500 -0.692 -7.351 1.00 72.10 H new ATOM 0 HG LEU A 10 -10.624 0.316 -9.469 1.00 71.31 H new ATOM 0 HD11 LEU A 10 -9.017 1.095 -11.166 1.00 33.42 H new ATOM 0 HD12 LEU A 10 -9.076 2.187 -9.762 1.00 33.42 H new ATOM 0 HD13 LEU A 10 -7.718 1.052 -9.950 1.00 33.42 H new ATOM 0 HD21 LEU A 10 -9.447 -1.319 -10.890 1.00 73.42 H new ATOM 0 HD22 LEU A 10 -8.165 -1.456 -9.663 1.00 73.42 H new ATOM 0 HD23 LEU A 10 -9.821 -1.989 -9.284 1.00 73.42 H new ATOM 159 N LYS A 11 -11.790 -0.087 -6.383 1.00 21.10 N ATOM 160 CA LYS A 11 -13.177 -0.510 -6.227 1.00 5.03 C ATOM 161 C LYS A 11 -13.990 0.552 -5.493 1.00 62.21 C ATOM 162 O LYS A 11 -15.175 0.738 -5.768 1.00 45.11 O ATOM 163 CB LYS A 11 -13.244 -1.836 -5.465 1.00 53.23 C ATOM 164 CG LYS A 11 -14.624 -2.472 -5.473 1.00 4.44 C ATOM 165 CD LYS A 11 -14.632 -3.793 -4.723 1.00 74.31 C ATOM 166 CE LYS A 11 -16.040 -4.359 -4.607 1.00 4.35 C ATOM 167 NZ LYS A 11 -16.273 -5.468 -5.572 1.00 32.43 N ATOM 0 H LYS A 11 -11.106 -0.735 -5.994 1.00 21.10 H new ATOM 0 HA LYS A 11 -13.604 -0.647 -7.221 1.00 5.03 H new ATOM 0 HB2 LYS A 11 -12.529 -2.533 -5.902 1.00 53.23 H new ATOM 0 HB3 LYS A 11 -12.936 -1.669 -4.433 1.00 53.23 H new ATOM 0 HG2 LYS A 11 -15.343 -1.790 -5.019 1.00 4.44 H new ATOM 0 HG3 LYS A 11 -14.945 -2.634 -6.502 1.00 4.44 H new ATOM 0 HD2 LYS A 11 -13.992 -4.509 -5.238 1.00 74.31 H new ATOM 0 HD3 LYS A 11 -14.213 -3.650 -3.727 1.00 74.31 H new ATOM 0 HE2 LYS A 11 -16.204 -4.721 -3.592 1.00 4.35 H new ATOM 0 HE3 LYS A 11 -16.766 -3.565 -4.784 1.00 4.35 H new ATOM 0 HZ1 LYS A 11 -17.243 -5.826 -5.461 1.00 32.43 H new ATOM 0 HZ2 LYS A 11 -16.142 -5.117 -6.542 1.00 32.43 H new ATOM 0 HZ3 LYS A 11 -15.597 -6.236 -5.388 1.00 32.43 H new ATOM 181 N GLU A 12 -13.345 1.245 -4.560 1.00 44.33 N ATOM 182 CA GLU A 12 -14.009 2.289 -3.789 1.00 35.34 C ATOM 183 C GLU A 12 -14.420 3.452 -4.687 1.00 32.20 C ATOM 184 O GLU A 12 -15.409 4.137 -4.423 1.00 25.22 O ATOM 185 CB GLU A 12 -13.092 2.792 -2.672 1.00 63.53 C ATOM 186 CG GLU A 12 -12.870 1.777 -1.563 1.00 14.00 C ATOM 187 CD GLU A 12 -11.949 2.294 -0.475 1.00 70.21 C ATOM 188 OE1 GLU A 12 -12.206 3.399 0.046 1.00 54.03 O ATOM 189 OE2 GLU A 12 -10.970 1.592 -0.145 1.00 32.13 O ATOM 0 H GLU A 12 -12.364 1.102 -4.320 1.00 44.33 H new ATOM 0 HA GLU A 12 -14.908 1.860 -3.346 1.00 35.34 H new ATOM 0 HB2 GLU A 12 -12.128 3.066 -3.101 1.00 63.53 H new ATOM 0 HB3 GLU A 12 -13.519 3.698 -2.243 1.00 63.53 H new ATOM 0 HG2 GLU A 12 -13.831 1.509 -1.123 1.00 14.00 H new ATOM 0 HG3 GLU A 12 -12.448 0.866 -1.988 1.00 14.00 H new ATOM 196 N LYS A 13 -13.654 3.670 -5.750 1.00 63.42 N ATOM 197 CA LYS A 13 -13.936 4.748 -6.690 1.00 10.45 C ATOM 198 C LYS A 13 -14.859 4.270 -7.806 1.00 43.31 C ATOM 199 O LYS A 13 -15.756 4.996 -8.238 1.00 25.12 O ATOM 200 CB LYS A 13 -12.634 5.287 -7.286 1.00 4.45 C ATOM 201 CG LYS A 13 -12.612 6.799 -7.434 1.00 32.22 C ATOM 202 CD LYS A 13 -12.229 7.482 -6.131 1.00 60.55 C ATOM 203 CE LYS A 13 -11.140 8.522 -6.347 1.00 32.53 C ATOM 204 NZ LYS A 13 -10.814 9.252 -5.090 1.00 73.44 N ATOM 0 H LYS A 13 -12.832 3.113 -5.982 1.00 63.42 H new ATOM 0 HA LYS A 13 -14.438 5.548 -6.146 1.00 10.45 H new ATOM 0 HB2 LYS A 13 -11.801 4.980 -6.654 1.00 4.45 H new ATOM 0 HB3 LYS A 13 -12.476 4.832 -8.264 1.00 4.45 H new ATOM 0 HG2 LYS A 13 -11.904 7.079 -8.214 1.00 32.22 H new ATOM 0 HG3 LYS A 13 -13.594 7.148 -7.754 1.00 32.22 H new ATOM 0 HD2 LYS A 13 -13.108 7.958 -5.697 1.00 60.55 H new ATOM 0 HD3 LYS A 13 -11.884 6.736 -5.415 1.00 60.55 H new ATOM 0 HE2 LYS A 13 -10.242 8.034 -6.727 1.00 32.53 H new ATOM 0 HE3 LYS A 13 -11.463 9.233 -7.107 1.00 32.53 H new ATOM 0 HZ1 LYS A 13 -10.068 9.952 -5.278 1.00 73.44 H new ATOM 0 HZ2 LYS A 13 -11.664 9.738 -4.740 1.00 73.44 H new ATOM 0 HZ3 LYS A 13 -10.482 8.576 -4.372 1.00 73.44 H new ATOM 218 N LEU A 14 -14.634 3.045 -8.269 1.00 14.43 N ATOM 219 CA LEU A 14 -15.447 2.469 -9.334 1.00 51.34 C ATOM 220 C LEU A 14 -16.931 2.544 -8.989 1.00 1.12 C ATOM 221 O LEU A 14 -17.778 2.686 -9.871 1.00 4.21 O ATOM 222 CB LEU A 14 -15.042 1.015 -9.582 1.00 52.22 C ATOM 223 CG LEU A 14 -13.620 0.793 -10.098 1.00 51.14 C ATOM 224 CD1 LEU A 14 -13.146 -0.613 -9.767 1.00 63.45 C ATOM 225 CD2 LEU A 14 -13.552 1.042 -11.598 1.00 73.32 C ATOM 0 H LEU A 14 -13.896 2.432 -7.924 1.00 14.43 H new ATOM 0 HA LEU A 14 -15.275 3.048 -10.242 1.00 51.34 H new ATOM 0 HB2 LEU A 14 -15.159 0.462 -8.650 1.00 52.22 H new ATOM 0 HB3 LEU A 14 -15.739 0.582 -10.299 1.00 52.22 H new ATOM 0 HG LEU A 14 -12.959 1.503 -9.602 1.00 51.14 H new ATOM 0 HD11 LEU A 14 -12.132 -0.753 -10.142 1.00 63.45 H new ATOM 0 HD12 LEU A 14 -13.156 -0.755 -8.686 1.00 63.45 H new ATOM 0 HD13 LEU A 14 -13.809 -1.340 -10.235 1.00 63.45 H new ATOM 0 HD21 LEU A 14 -12.533 0.879 -11.948 1.00 73.32 H new ATOM 0 HD22 LEU A 14 -14.226 0.356 -12.112 1.00 73.32 H new ATOM 0 HD23 LEU A 14 -13.849 2.069 -11.810 1.00 73.32 H new ATOM 237 N SER A 15 -17.238 2.450 -7.699 1.00 73.41 N ATOM 238 CA SER A 15 -18.620 2.505 -7.237 1.00 31.14 C ATOM 239 C SER A 15 -19.239 3.867 -7.536 1.00 72.34 C ATOM 240 O SER A 15 -20.457 3.995 -7.657 1.00 62.31 O ATOM 241 CB SER A 15 -18.689 2.220 -5.735 1.00 54.00 C ATOM 242 OG SER A 15 -19.701 2.995 -5.115 1.00 61.10 O ATOM 0 H SER A 15 -16.549 2.335 -6.956 1.00 73.41 H new ATOM 0 HA SER A 15 -19.187 1.742 -7.771 1.00 31.14 H new ATOM 0 HB2 SER A 15 -18.886 1.161 -5.571 1.00 54.00 H new ATOM 0 HB3 SER A 15 -17.725 2.440 -5.275 1.00 54.00 H new ATOM 0 HG SER A 15 -19.726 2.794 -4.156 1.00 61.10 H new ATOM 248 N GLY A 16 -18.390 4.883 -7.655 1.00 62.24 N ATOM 249 CA GLY A 16 -18.871 6.222 -7.940 1.00 3.21 C ATOM 250 C GLY A 16 -18.626 6.633 -9.378 1.00 64.13 C ATOM 251 O GLY A 16 -19.432 7.348 -9.974 1.00 30.44 O ATOM 0 H GLY A 16 -17.378 4.803 -7.559 1.00 62.24 H new ATOM 0 HA2 GLY A 16 -19.939 6.274 -7.728 1.00 3.21 H new ATOM 0 HA3 GLY A 16 -18.379 6.931 -7.274 1.00 3.21 H new ATOM 255 N VAL A 17 -17.508 6.182 -9.939 1.00 21.42 N ATOM 256 CA VAL A 17 -17.158 6.507 -11.316 1.00 71.13 C ATOM 257 C VAL A 17 -18.286 6.136 -12.272 1.00 74.21 C ATOM 258 O VAL A 17 -18.450 6.751 -13.326 1.00 14.22 O ATOM 259 CB VAL A 17 -15.871 5.784 -11.754 1.00 65.21 C ATOM 260 CG1 VAL A 17 -16.187 4.378 -12.241 1.00 43.03 C ATOM 261 CG2 VAL A 17 -15.152 6.582 -12.832 1.00 73.40 C ATOM 0 H VAL A 17 -16.829 5.590 -9.460 1.00 21.42 H new ATOM 0 HA VAL A 17 -16.992 7.584 -11.354 1.00 71.13 H new ATOM 0 HB VAL A 17 -15.209 5.703 -10.892 1.00 65.21 H new ATOM 0 HG11 VAL A 17 -15.265 3.883 -12.546 1.00 43.03 H new ATOM 0 HG12 VAL A 17 -16.654 3.811 -11.436 1.00 43.03 H new ATOM 0 HG13 VAL A 17 -16.868 4.432 -13.090 1.00 43.03 H new ATOM 0 HG21 VAL A 17 -14.245 6.056 -13.130 1.00 73.40 H new ATOM 0 HG22 VAL A 17 -15.805 6.696 -13.697 1.00 73.40 H new ATOM 0 HG23 VAL A 17 -14.890 7.566 -12.443 1.00 73.40 H new ATOM 271 N LYS A 18 -19.063 5.125 -11.897 1.00 54.23 N ATOM 272 CA LYS A 18 -20.179 4.671 -12.719 1.00 42.44 C ATOM 273 C LYS A 18 -21.259 5.744 -12.811 1.00 12.34 C ATOM 274 O LYS A 18 -22.034 5.777 -13.766 1.00 10.20 O ATOM 275 CB LYS A 18 -20.772 3.383 -12.144 1.00 42.05 C ATOM 276 CG LYS A 18 -20.356 2.132 -12.899 1.00 52.35 C ATOM 277 CD LYS A 18 -21.417 1.048 -12.810 1.00 13.42 C ATOM 278 CE LYS A 18 -20.886 -0.196 -12.115 1.00 1.45 C ATOM 279 NZ LYS A 18 -20.713 0.018 -10.651 1.00 33.01 N ATOM 0 H LYS A 18 -18.940 4.604 -11.029 1.00 54.23 H new ATOM 0 HA LYS A 18 -19.802 4.474 -13.722 1.00 42.44 H new ATOM 0 HB2 LYS A 18 -20.468 3.286 -11.102 1.00 42.05 H new ATOM 0 HB3 LYS A 18 -21.859 3.458 -12.153 1.00 42.05 H new ATOM 0 HG2 LYS A 18 -20.175 2.380 -13.945 1.00 52.35 H new ATOM 0 HG3 LYS A 18 -19.416 1.757 -12.493 1.00 52.35 H new ATOM 0 HD2 LYS A 18 -22.282 1.428 -12.267 1.00 13.42 H new ATOM 0 HD3 LYS A 18 -21.758 0.788 -13.812 1.00 13.42 H new ATOM 0 HE2 LYS A 18 -21.572 -1.026 -12.282 1.00 1.45 H new ATOM 0 HE3 LYS A 18 -19.930 -0.479 -12.556 1.00 1.45 H new ATOM 0 HZ1 LYS A 18 -20.350 -0.853 -10.213 1.00 33.01 H new ATOM 0 HZ2 LYS A 18 -20.039 0.794 -10.491 1.00 33.01 H new ATOM 0 HZ3 LYS A 18 -21.630 0.263 -10.225 1.00 33.01 H new ATOM 293 N GLU A 19 -21.303 6.620 -11.811 1.00 52.15 N ATOM 294 CA GLU A 19 -22.289 7.694 -11.781 1.00 42.40 C ATOM 295 C GLU A 19 -22.254 8.501 -13.076 1.00 12.33 C ATOM 296 O GLU A 19 -23.296 8.848 -13.633 1.00 1.10 O ATOM 297 CB GLU A 19 -22.035 8.616 -10.586 1.00 61.30 C ATOM 298 CG GLU A 19 -22.853 9.896 -10.620 1.00 30.43 C ATOM 299 CD GLU A 19 -24.346 9.636 -10.563 1.00 61.51 C ATOM 300 OE1 GLU A 19 -24.883 9.054 -11.529 1.00 31.41 O ATOM 301 OE2 GLU A 19 -24.977 10.014 -9.554 1.00 63.41 O ATOM 0 H GLU A 19 -20.668 6.607 -11.013 1.00 52.15 H new ATOM 0 HA GLU A 19 -23.276 7.244 -11.680 1.00 42.40 H new ATOM 0 HB2 GLU A 19 -22.260 8.075 -9.667 1.00 61.30 H new ATOM 0 HB3 GLU A 19 -20.976 8.872 -10.554 1.00 61.30 H new ATOM 0 HG2 GLU A 19 -22.566 10.529 -9.780 1.00 30.43 H new ATOM 0 HG3 GLU A 19 -22.619 10.448 -11.530 1.00 30.43 H new ATOM 308 N LYS A 20 -21.049 8.798 -13.549 1.00 64.31 N ATOM 309 CA LYS A 20 -20.875 9.563 -14.778 1.00 75.01 C ATOM 310 C LYS A 20 -20.455 8.655 -15.930 1.00 11.33 C ATOM 311 O LYS A 20 -20.849 8.869 -17.076 1.00 20.22 O ATOM 312 CB LYS A 20 -19.832 10.664 -14.575 1.00 63.41 C ATOM 313 CG LYS A 20 -20.006 11.436 -13.279 1.00 34.11 C ATOM 314 CD LYS A 20 -20.055 12.935 -13.525 1.00 72.40 C ATOM 315 CE LYS A 20 -20.379 13.698 -12.250 1.00 52.53 C ATOM 316 NZ LYS A 20 -20.485 15.164 -12.494 1.00 34.24 N ATOM 0 H LYS A 20 -20.177 8.520 -13.099 1.00 64.31 H new ATOM 0 HA LYS A 20 -21.832 10.020 -15.030 1.00 75.01 H new ATOM 0 HB2 LYS A 20 -18.838 10.218 -14.592 1.00 63.41 H new ATOM 0 HB3 LYS A 20 -19.883 11.360 -15.412 1.00 63.41 H new ATOM 0 HG2 LYS A 20 -20.924 11.117 -12.785 1.00 34.11 H new ATOM 0 HG3 LYS A 20 -19.183 11.204 -12.603 1.00 34.11 H new ATOM 0 HD2 LYS A 20 -19.096 13.272 -13.918 1.00 72.40 H new ATOM 0 HD3 LYS A 20 -20.806 13.156 -14.284 1.00 72.40 H new ATOM 0 HE2 LYS A 20 -21.317 13.330 -11.835 1.00 52.53 H new ATOM 0 HE3 LYS A 20 -19.605 13.508 -11.506 1.00 52.53 H new ATOM 0 HZ1 LYS A 20 -20.707 15.649 -11.601 1.00 34.24 H new ATOM 0 HZ2 LYS A 20 -19.582 15.520 -12.867 1.00 34.24 H new ATOM 0 HZ3 LYS A 20 -21.241 15.347 -13.185 1.00 34.24 H new ATOM 330 N MET A 21 -19.655 7.642 -15.616 1.00 64.24 N ATOM 331 CA MET A 21 -19.184 6.700 -16.626 1.00 2.24 C ATOM 332 C MET A 21 -20.354 5.971 -17.277 1.00 55.11 C ATOM 333 O MET A 21 -20.719 6.256 -18.418 1.00 72.41 O ATOM 334 CB MET A 21 -18.222 5.688 -16.000 1.00 42.23 C ATOM 335 CG MET A 21 -17.908 4.509 -16.906 1.00 64.41 C ATOM 336 SD MET A 21 -16.846 3.287 -16.112 1.00 64.31 S ATOM 337 CE MET A 21 -16.762 2.031 -17.387 1.00 14.23 C ATOM 0 H MET A 21 -19.319 7.452 -14.672 1.00 64.24 H new ATOM 0 HA MET A 21 -18.657 7.264 -17.396 1.00 2.24 H new ATOM 0 HB2 MET A 21 -17.292 6.195 -15.741 1.00 42.23 H new ATOM 0 HB3 MET A 21 -18.652 5.317 -15.070 1.00 42.23 H new ATOM 0 HG2 MET A 21 -18.839 4.032 -17.211 1.00 64.41 H new ATOM 0 HG3 MET A 21 -17.424 4.871 -17.813 1.00 64.41 H new ATOM 0 HE1 MET A 21 -16.138 1.206 -17.044 1.00 14.23 H new ATOM 0 HE2 MET A 21 -17.765 1.663 -17.601 1.00 14.23 H new ATOM 0 HE3 MET A 21 -16.332 2.460 -18.292 1.00 14.23 H new ATOM 347 N LYS A 22 -20.940 5.029 -16.546 1.00 0.05 N ATOM 348 CA LYS A 22 -22.070 4.259 -17.051 1.00 53.11 C ATOM 349 C LYS A 22 -23.155 5.181 -17.599 1.00 31.12 C ATOM 350 O LYS A 22 -23.914 4.801 -18.489 1.00 71.32 O ATOM 351 CB LYS A 22 -22.648 3.376 -15.943 1.00 73.32 C ATOM 352 CG LYS A 22 -23.481 2.216 -16.462 1.00 51.20 C ATOM 353 CD LYS A 22 -22.605 1.073 -16.946 1.00 21.12 C ATOM 354 CE LYS A 22 -23.440 -0.097 -17.443 1.00 22.32 C ATOM 355 NZ LYS A 22 -22.647 -1.356 -17.508 1.00 21.20 N ATOM 0 H LYS A 22 -20.650 4.780 -15.600 1.00 0.05 H new ATOM 0 HA LYS A 22 -21.712 3.625 -17.862 1.00 53.11 H new ATOM 0 HB2 LYS A 22 -21.830 2.983 -15.339 1.00 73.32 H new ATOM 0 HB3 LYS A 22 -23.264 3.989 -15.285 1.00 73.32 H new ATOM 0 HG2 LYS A 22 -24.142 1.860 -15.672 1.00 51.20 H new ATOM 0 HG3 LYS A 22 -24.116 2.560 -17.278 1.00 51.20 H new ATOM 0 HD2 LYS A 22 -21.956 1.425 -17.748 1.00 21.12 H new ATOM 0 HD3 LYS A 22 -21.957 0.741 -16.135 1.00 21.12 H new ATOM 0 HE2 LYS A 22 -24.295 -0.240 -16.782 1.00 22.32 H new ATOM 0 HE3 LYS A 22 -23.837 0.134 -18.432 1.00 22.32 H new ATOM 0 HZ1 LYS A 22 -23.251 -2.130 -17.851 1.00 21.20 H new ATOM 0 HZ2 LYS A 22 -21.846 -1.228 -18.158 1.00 21.20 H new ATOM 0 HZ3 LYS A 22 -22.290 -1.590 -16.560 1.00 21.20 H new ATOM 369 N ASN A 23 -23.221 6.395 -17.061 1.00 61.42 N ATOM 370 CA ASN A 23 -24.213 7.371 -17.497 1.00 64.04 C ATOM 371 C ASN A 23 -23.885 7.892 -18.894 1.00 14.15 C ATOM 372 O ASN A 23 -24.731 7.874 -19.788 1.00 62.10 O ATOM 373 CB ASN A 23 -24.280 8.537 -16.509 1.00 34.44 C ATOM 374 CG ASN A 23 -25.448 9.464 -16.787 1.00 65.13 C ATOM 375 OD1 ASN A 23 -25.767 9.748 -17.942 1.00 11.03 O ATOM 376 ND2 ASN A 23 -26.090 9.941 -15.728 1.00 31.15 N ATOM 0 H ASN A 23 -22.600 6.726 -16.323 1.00 61.42 H new ATOM 0 HA ASN A 23 -25.184 6.876 -17.531 1.00 64.04 H new ATOM 0 HB2 ASN A 23 -24.363 8.146 -15.495 1.00 34.44 H new ATOM 0 HB3 ASN A 23 -23.350 9.104 -16.557 1.00 34.44 H new ATOM 0 HD21 ASN A 23 -26.883 10.570 -15.853 1.00 31.15 H new ATOM 0 HD22 ASN A 23 -25.790 9.678 -14.789 1.00 31.15 H new ATOM 383 N SER A 24 -22.653 8.356 -19.072 1.00 64.23 N ATOM 384 CA SER A 24 -22.214 8.885 -20.358 1.00 40.13 C ATOM 385 C SER A 24 -21.061 8.059 -20.921 1.00 1.52 C ATOM 386 O SER A 24 -21.191 7.425 -21.967 1.00 10.44 O ATOM 387 CB SER A 24 -21.786 10.347 -20.213 1.00 32.21 C ATOM 388 OG SER A 24 -20.881 10.718 -21.239 1.00 35.24 O ATOM 0 H SER A 24 -21.941 8.377 -18.342 1.00 64.23 H new ATOM 0 HA SER A 24 -23.052 8.826 -21.052 1.00 40.13 H new ATOM 0 HB2 SER A 24 -22.664 10.991 -20.248 1.00 32.21 H new ATOM 0 HB3 SER A 24 -21.319 10.498 -19.240 1.00 32.21 H new ATOM 0 HG SER A 24 -20.624 11.657 -21.125 1.00 35.24 H new