USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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 -164:sc= -0.21 (180deg=-0.752) USER MOD Single : A 8 SER OG : rot 180:sc= 0 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 -88:sc= 0.00214 USER MOD Single : A 18 LYS NZ :NH3+ -113:sc=-0.00345 (180deg=-0.641) 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= -0.731 K(o=-0.73,f=-3.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 2.037 1.347 -3.264 1.00 51.33 N ATOM 9 CA ARG A 2 1.497 2.009 -4.446 1.00 11.44 C ATOM 10 C ARG A 2 0.458 1.130 -5.135 1.00 20.41 C ATOM 11 O ARG A 2 -0.400 1.622 -5.866 1.00 34.31 O ATOM 12 CB ARG A 2 2.622 2.351 -5.424 1.00 61.54 C ATOM 13 CG ARG A 2 3.339 1.130 -5.978 1.00 32.22 C ATOM 14 CD ARG A 2 4.702 0.944 -5.331 1.00 65.32 C ATOM 15 NE ARG A 2 5.561 2.111 -5.518 1.00 33.50 N ATOM 16 CZ ARG A 2 6.791 2.204 -5.026 1.00 11.32 C ATOM 17 NH1 ARG A 2 7.305 1.205 -4.321 1.00 54.53 N ATOM 18 NH2 ARG A 2 7.510 3.299 -5.239 1.00 22.14 N ATOM 0 HA ARG A 2 1.012 2.931 -4.125 1.00 11.44 H new ATOM 0 HB2 ARG A 2 2.209 2.927 -6.253 1.00 61.54 H new ATOM 0 HB3 ARG A 2 3.347 2.991 -4.921 1.00 61.54 H new ATOM 0 HG2 ARG A 2 2.731 0.242 -5.809 1.00 32.22 H new ATOM 0 HG3 ARG A 2 3.458 1.235 -7.056 1.00 32.22 H new ATOM 0 HD2 ARG A 2 4.574 0.755 -4.265 1.00 65.32 H new ATOM 0 HD3 ARG A 2 5.187 0.065 -5.755 1.00 65.32 H new ATOM 0 HE ARG A 2 5.196 2.897 -6.056 1.00 33.50 H new ATOM 0 HH11 ARG A 2 6.755 0.362 -4.155 1.00 54.53 H new ATOM 0 HH12 ARG A 2 8.250 1.280 -3.945 1.00 54.53 H new ATOM 0 HH21 ARG A 2 7.118 4.069 -5.781 1.00 22.14 H new ATOM 0 HH22 ARG A 2 8.455 3.370 -4.861 1.00 22.14 H new ATOM 32 N GLY A 3 0.543 -0.176 -4.896 1.00 44.35 N ATOM 33 CA GLY A 3 -0.394 -1.103 -5.502 1.00 33.21 C ATOM 34 C GLY A 3 -1.363 -1.689 -4.494 1.00 22.32 C ATOM 35 O GLY A 3 -2.498 -2.022 -4.835 1.00 20.24 O ATOM 0 H GLY A 3 1.244 -0.608 -4.294 1.00 44.35 H new ATOM 0 HA2 GLY A 3 -0.954 -0.590 -6.284 1.00 33.21 H new ATOM 0 HA3 GLY A 3 0.158 -1.911 -5.983 1.00 33.21 H new ATOM 39 N ARG A 4 -0.914 -1.817 -3.250 1.00 22.54 N ATOM 40 CA ARG A 4 -1.748 -2.370 -2.189 1.00 70.34 C ATOM 41 C ARG A 4 -2.854 -1.393 -1.802 1.00 3.30 C ATOM 42 O ARG A 4 -3.972 -1.799 -1.489 1.00 11.05 O ATOM 43 CB ARG A 4 -0.896 -2.706 -0.964 1.00 14.34 C ATOM 44 CG ARG A 4 0.240 -3.671 -1.257 1.00 45.34 C ATOM 45 CD ARG A 4 0.557 -4.542 -0.052 1.00 3.21 C ATOM 46 NE ARG A 4 1.995 -4.655 0.179 1.00 70.33 N ATOM 47 CZ ARG A 4 2.530 -5.430 1.116 1.00 61.24 C ATOM 48 NH1 ARG A 4 1.751 -6.156 1.905 1.00 75.31 N ATOM 49 NH2 ARG A 4 3.848 -5.480 1.264 1.00 33.21 N ATOM 0 H ARG A 4 0.023 -1.545 -2.952 1.00 22.54 H new ATOM 0 HA ARG A 4 -2.210 -3.284 -2.563 1.00 70.34 H new ATOM 0 HB2 ARG A 4 -0.482 -1.784 -0.556 1.00 14.34 H new ATOM 0 HB3 ARG A 4 -1.536 -3.136 -0.194 1.00 14.34 H new ATOM 0 HG2 ARG A 4 -0.028 -4.303 -2.104 1.00 45.34 H new ATOM 0 HG3 ARG A 4 1.129 -3.111 -1.546 1.00 45.34 H new ATOM 0 HD2 ARG A 4 0.079 -4.123 0.834 1.00 3.21 H new ATOM 0 HD3 ARG A 4 0.135 -5.536 -0.202 1.00 3.21 H new ATOM 0 HE ARG A 4 2.623 -4.109 -0.411 1.00 70.33 H new ATOM 0 HH11 ARG A 4 0.738 -6.121 1.794 1.00 75.31 H new ATOM 0 HH12 ARG A 4 2.165 -6.750 2.624 1.00 75.31 H new ATOM 0 HH21 ARG A 4 4.451 -4.923 0.658 1.00 33.21 H new ATOM 0 HH22 ARG A 4 4.258 -6.075 1.984 1.00 33.21 H new ATOM 63 N GLU A 5 -2.532 -0.103 -1.826 1.00 25.23 N ATOM 64 CA GLU A 5 -3.498 0.931 -1.475 1.00 44.45 C ATOM 65 C GLU A 5 -4.286 1.378 -2.703 1.00 60.24 C ATOM 66 O GLU A 5 -5.228 2.164 -2.598 1.00 44.14 O ATOM 67 CB GLU A 5 -2.787 2.132 -0.848 1.00 10.43 C ATOM 68 CG GLU A 5 -3.711 3.039 -0.053 1.00 14.31 C ATOM 69 CD GLU A 5 -2.964 3.911 0.938 1.00 63.34 C ATOM 70 OE1 GLU A 5 -2.501 5.000 0.539 1.00 21.23 O ATOM 71 OE2 GLU A 5 -2.842 3.503 2.112 1.00 60.32 O ATOM 0 H GLU A 5 -1.611 0.250 -2.085 1.00 25.23 H new ATOM 0 HA GLU A 5 -4.195 0.511 -0.750 1.00 44.45 H new ATOM 0 HB2 GLU A 5 -1.993 1.772 -0.193 1.00 10.43 H new ATOM 0 HB3 GLU A 5 -2.311 2.714 -1.637 1.00 10.43 H new ATOM 0 HG2 GLU A 5 -4.270 3.674 -0.740 1.00 14.31 H new ATOM 0 HG3 GLU A 5 -4.439 2.430 0.482 1.00 14.31 H new ATOM 78 N PHE A 6 -3.894 0.871 -3.867 1.00 62.25 N ATOM 79 CA PHE A 6 -4.562 1.218 -5.116 1.00 62.34 C ATOM 80 C PHE A 6 -5.637 0.191 -5.461 1.00 51.44 C ATOM 81 O PHE A 6 -6.720 0.544 -5.927 1.00 51.32 O ATOM 82 CB PHE A 6 -3.544 1.309 -6.255 1.00 52.34 C ATOM 83 CG PHE A 6 -3.329 2.709 -6.756 1.00 12.01 C ATOM 84 CD1 PHE A 6 -2.520 3.592 -6.059 1.00 32.43 C ATOM 85 CD2 PHE A 6 -3.937 3.142 -7.924 1.00 4.35 C ATOM 86 CE1 PHE A 6 -2.320 4.880 -6.517 1.00 2.33 C ATOM 87 CE2 PHE A 6 -3.740 4.430 -8.387 1.00 24.54 C ATOM 88 CZ PHE A 6 -2.931 5.300 -7.682 1.00 33.03 C ATOM 0 H PHE A 6 -3.117 0.218 -3.971 1.00 62.25 H new ATOM 0 HA PHE A 6 -5.040 2.189 -4.986 1.00 62.34 H new ATOM 0 HB2 PHE A 6 -2.592 0.903 -5.914 1.00 52.34 H new ATOM 0 HB3 PHE A 6 -3.879 0.683 -7.082 1.00 52.34 H new ATOM 0 HD1 PHE A 6 -2.040 3.270 -5.147 1.00 32.43 H new ATOM 0 HD2 PHE A 6 -4.571 2.466 -8.478 1.00 4.35 H new ATOM 0 HE1 PHE A 6 -1.686 5.558 -5.964 1.00 2.33 H new ATOM 0 HE2 PHE A 6 -4.218 4.756 -9.299 1.00 24.54 H new ATOM 0 HZ PHE A 6 -2.777 6.307 -8.041 1.00 33.03 H new ATOM 98 N MET A 7 -5.329 -1.080 -5.229 1.00 61.44 N ATOM 99 CA MET A 7 -6.269 -2.158 -5.515 1.00 24.32 C ATOM 100 C MET A 7 -7.580 -1.949 -4.764 1.00 61.41 C ATOM 101 O MET A 7 -8.661 -2.072 -5.339 1.00 35.42 O ATOM 102 CB MET A 7 -5.659 -3.509 -5.134 1.00 73.14 C ATOM 103 CG MET A 7 -5.152 -3.565 -3.703 1.00 30.25 C ATOM 104 SD MET A 7 -4.202 -5.059 -3.360 1.00 75.31 S ATOM 105 CE MET A 7 -5.303 -6.316 -4.007 1.00 13.43 C ATOM 0 H MET A 7 -4.437 -1.389 -4.844 1.00 61.44 H new ATOM 0 HA MET A 7 -6.478 -2.150 -6.585 1.00 24.32 H new ATOM 0 HB2 MET A 7 -6.407 -4.289 -5.277 1.00 73.14 H new ATOM 0 HB3 MET A 7 -4.834 -3.730 -5.812 1.00 73.14 H new ATOM 0 HG2 MET A 7 -4.531 -2.691 -3.507 1.00 30.25 H new ATOM 0 HG3 MET A 7 -5.999 -3.513 -3.019 1.00 30.25 H new ATOM 0 HE1 MET A 7 -5.005 -7.292 -3.625 1.00 13.43 H new ATOM 0 HE2 MET A 7 -6.325 -6.101 -3.694 1.00 13.43 H new ATOM 0 HE3 MET A 7 -5.250 -6.321 -5.096 1.00 13.43 H new ATOM 115 N SER A 8 -7.476 -1.633 -3.477 1.00 71.22 N ATOM 116 CA SER A 8 -8.654 -1.411 -2.647 1.00 73.41 C ATOM 117 C SER A 8 -9.389 -0.145 -3.075 1.00 14.33 C ATOM 118 O SER A 8 -10.598 -0.163 -3.303 1.00 11.42 O ATOM 119 CB SER A 8 -8.254 -1.310 -1.174 1.00 14.11 C ATOM 120 OG SER A 8 -9.396 -1.185 -0.343 1.00 43.52 O ATOM 0 H SER A 8 -6.588 -1.525 -2.987 1.00 71.22 H new ATOM 0 HA SER A 8 -9.325 -2.260 -2.776 1.00 73.41 H new ATOM 0 HB2 SER A 8 -7.686 -2.195 -0.887 1.00 14.11 H new ATOM 0 HB3 SER A 8 -7.599 -0.450 -1.030 1.00 14.11 H new ATOM 0 HG SER A 8 -9.114 -1.124 0.594 1.00 43.52 H new ATOM 126 N ASN A 9 -8.649 0.954 -3.181 1.00 12.11 N ATOM 127 CA ASN A 9 -9.230 2.231 -3.580 1.00 43.04 C ATOM 128 C ASN A 9 -9.914 2.116 -4.939 1.00 44.23 C ATOM 129 O ASN A 9 -10.956 2.729 -5.176 1.00 45.21 O ATOM 130 CB ASN A 9 -8.149 3.313 -3.631 1.00 21.24 C ATOM 131 CG ASN A 9 -8.703 4.665 -4.038 1.00 25.32 C ATOM 132 OD1 ASN A 9 -9.652 5.166 -3.435 1.00 42.24 O ATOM 133 ND2 ASN A 9 -8.110 5.261 -5.066 1.00 0.23 N ATOM 0 H ASN A 9 -7.646 0.986 -2.996 1.00 12.11 H new ATOM 0 HA ASN A 9 -9.979 2.509 -2.838 1.00 43.04 H new ATOM 0 HB2 ASN A 9 -7.676 3.397 -2.652 1.00 21.24 H new ATOM 0 HB3 ASN A 9 -7.373 3.014 -4.336 1.00 21.24 H new ATOM 0 HD21 ASN A 9 -8.438 6.172 -5.386 1.00 0.23 H new ATOM 0 HD22 ASN A 9 -7.326 4.808 -5.536 1.00 0.23 H new ATOM 140 N LEU A 10 -9.321 1.327 -5.829 1.00 33.14 N ATOM 141 CA LEU A 10 -9.873 1.130 -7.165 1.00 13.34 C ATOM 142 C LEU A 10 -11.357 0.782 -7.095 1.00 64.21 C ATOM 143 O LEU A 10 -12.205 1.531 -7.579 1.00 52.30 O ATOM 144 CB LEU A 10 -9.111 0.023 -7.895 1.00 12.12 C ATOM 145 CG LEU A 10 -9.385 -0.104 -9.394 1.00 3.31 C ATOM 146 CD1 LEU A 10 -8.452 0.800 -10.185 1.00 24.20 C ATOM 147 CD2 LEU A 10 -9.236 -1.550 -9.843 1.00 35.35 C ATOM 0 H LEU A 10 -8.458 0.814 -5.649 1.00 33.14 H new ATOM 0 HA LEU A 10 -9.763 2.063 -7.718 1.00 13.34 H new ATOM 0 HB2 LEU A 10 -8.043 0.191 -7.754 1.00 12.12 H new ATOM 0 HB3 LEU A 10 -9.350 -0.929 -7.420 1.00 12.12 H new ATOM 0 HG LEU A 10 -10.411 0.211 -9.584 1.00 3.31 H new ATOM 0 HD11 LEU A 10 -8.661 0.697 -11.250 1.00 24.20 H new ATOM 0 HD12 LEU A 10 -8.607 1.836 -9.884 1.00 24.20 H new ATOM 0 HD13 LEU A 10 -7.418 0.516 -9.989 1.00 24.20 H new ATOM 0 HD21 LEU A 10 -9.435 -1.621 -10.912 1.00 35.35 H new ATOM 0 HD22 LEU A 10 -8.221 -1.892 -9.639 1.00 35.35 H new ATOM 0 HD23 LEU A 10 -9.945 -2.175 -9.300 1.00 35.35 H new ATOM 159 N LYS A 11 -11.663 -0.360 -6.488 1.00 50.31 N ATOM 160 CA LYS A 11 -13.044 -0.807 -6.351 1.00 61.30 C ATOM 161 C LYS A 11 -13.888 0.243 -5.636 1.00 22.24 C ATOM 162 O LYS A 11 -15.072 0.404 -5.927 1.00 73.53 O ATOM 163 CB LYS A 11 -13.099 -2.130 -5.584 1.00 71.40 C ATOM 164 CG LYS A 11 -14.202 -3.061 -6.056 1.00 35.41 C ATOM 165 CD LYS A 11 -13.977 -4.484 -5.571 1.00 15.33 C ATOM 166 CE LYS A 11 -15.283 -5.143 -5.154 1.00 20.45 C ATOM 167 NZ LYS A 11 -15.051 -6.429 -4.439 1.00 72.44 N ATOM 0 H LYS A 11 -10.973 -0.993 -6.083 1.00 50.31 H new ATOM 0 HA LYS A 11 -13.452 -0.956 -7.351 1.00 61.30 H new ATOM 0 HB2 LYS A 11 -12.140 -2.638 -5.683 1.00 71.40 H new ATOM 0 HB3 LYS A 11 -13.241 -1.920 -4.524 1.00 71.40 H new ATOM 0 HG2 LYS A 11 -15.164 -2.700 -5.693 1.00 35.41 H new ATOM 0 HG3 LYS A 11 -14.248 -3.050 -7.145 1.00 35.41 H new ATOM 0 HD2 LYS A 11 -13.509 -5.070 -6.362 1.00 15.33 H new ATOM 0 HD3 LYS A 11 -13.286 -4.477 -4.728 1.00 15.33 H new ATOM 0 HE2 LYS A 11 -15.843 -4.465 -4.510 1.00 20.45 H new ATOM 0 HE3 LYS A 11 -15.897 -5.324 -6.036 1.00 20.45 H new ATOM 0 HZ1 LYS A 11 -15.965 -6.847 -4.171 1.00 72.44 H new ATOM 0 HZ2 LYS A 11 -14.539 -7.085 -5.062 1.00 72.44 H new ATOM 0 HZ3 LYS A 11 -14.487 -6.253 -3.583 1.00 72.44 H new ATOM 181 N GLU A 12 -13.269 0.955 -4.699 1.00 50.32 N ATOM 182 CA GLU A 12 -13.965 1.990 -3.943 1.00 43.34 C ATOM 183 C GLU A 12 -14.386 3.139 -4.855 1.00 4.40 C ATOM 184 O GLU A 12 -15.391 3.806 -4.609 1.00 73.13 O ATOM 185 CB GLU A 12 -13.072 2.518 -2.818 1.00 54.00 C ATOM 186 CG GLU A 12 -12.845 1.514 -1.700 1.00 41.32 C ATOM 187 CD GLU A 12 -11.948 2.056 -0.604 1.00 21.51 C ATOM 188 OE1 GLU A 12 -11.580 3.247 -0.671 1.00 70.25 O ATOM 189 OE2 GLU A 12 -11.614 1.287 0.322 1.00 32.22 O ATOM 0 H GLU A 12 -12.288 0.834 -4.446 1.00 50.32 H new ATOM 0 HA GLU A 12 -14.861 1.547 -3.508 1.00 43.34 H new ATOM 0 HB2 GLU A 12 -12.108 2.808 -3.236 1.00 54.00 H new ATOM 0 HB3 GLU A 12 -13.522 3.419 -2.400 1.00 54.00 H new ATOM 0 HG2 GLU A 12 -13.806 1.230 -1.271 1.00 41.32 H new ATOM 0 HG3 GLU A 12 -12.401 0.609 -2.114 1.00 41.32 H new ATOM 196 N LYS A 13 -13.608 3.366 -5.908 1.00 53.24 N ATOM 197 CA LYS A 13 -13.899 4.434 -6.858 1.00 64.45 C ATOM 198 C LYS A 13 -14.792 3.929 -7.987 1.00 14.31 C ATOM 199 O LYS A 13 -15.698 4.633 -8.437 1.00 65.14 O ATOM 200 CB LYS A 13 -12.599 4.997 -7.436 1.00 44.45 C ATOM 201 CG LYS A 13 -12.604 6.509 -7.585 1.00 73.01 C ATOM 202 CD LYS A 13 -11.458 7.149 -6.821 1.00 24.24 C ATOM 203 CE LYS A 13 -11.386 8.647 -7.073 1.00 74.03 C ATOM 204 NZ LYS A 13 -11.255 9.418 -5.806 1.00 35.31 N ATOM 0 H LYS A 13 -12.771 2.825 -6.125 1.00 53.24 H new ATOM 0 HA LYS A 13 -14.427 5.226 -6.327 1.00 64.45 H new ATOM 0 HB2 LYS A 13 -11.769 4.707 -6.792 1.00 44.45 H new ATOM 0 HB3 LYS A 13 -12.419 4.545 -8.411 1.00 44.45 H new ATOM 0 HG2 LYS A 13 -12.530 6.772 -8.640 1.00 73.01 H new ATOM 0 HG3 LYS A 13 -13.551 6.908 -7.223 1.00 73.01 H new ATOM 0 HD2 LYS A 13 -11.583 6.964 -5.754 1.00 24.24 H new ATOM 0 HD3 LYS A 13 -10.518 6.684 -7.117 1.00 24.24 H new ATOM 0 HE2 LYS A 13 -10.537 8.866 -7.720 1.00 74.03 H new ATOM 0 HE3 LYS A 13 -12.282 8.969 -7.603 1.00 74.03 H new ATOM 0 HZ1 LYS A 13 -11.209 10.434 -6.021 1.00 35.31 H new ATOM 0 HZ2 LYS A 13 -12.078 9.230 -5.198 1.00 35.31 H new ATOM 0 HZ3 LYS A 13 -10.386 9.129 -5.312 1.00 35.31 H new ATOM 218 N LEU A 14 -14.534 2.707 -8.439 1.00 32.04 N ATOM 219 CA LEU A 14 -15.317 2.108 -9.514 1.00 21.51 C ATOM 220 C LEU A 14 -16.806 2.139 -9.186 1.00 72.31 C ATOM 221 O LEU A 14 -17.647 2.230 -10.080 1.00 51.15 O ATOM 222 CB LEU A 14 -14.866 0.666 -9.757 1.00 35.14 C ATOM 223 CG LEU A 14 -13.428 0.485 -10.243 1.00 73.04 C ATOM 224 CD1 LEU A 14 -12.912 -0.899 -9.881 1.00 11.23 C ATOM 225 CD2 LEU A 14 -13.341 0.712 -11.746 1.00 11.05 C ATOM 0 H LEU A 14 -13.789 2.112 -8.078 1.00 32.04 H new ATOM 0 HA LEU A 14 -15.152 2.692 -10.420 1.00 21.51 H new ATOM 0 HB2 LEU A 14 -14.988 0.107 -8.829 1.00 35.14 H new ATOM 0 HB3 LEU A 14 -15.535 0.216 -10.490 1.00 35.14 H new ATOM 0 HG LEU A 14 -12.801 1.225 -9.746 1.00 73.04 H new ATOM 0 HD11 LEU A 14 -11.887 -1.009 -10.235 1.00 11.23 H new ATOM 0 HD12 LEU A 14 -12.938 -1.025 -8.799 1.00 11.23 H new ATOM 0 HD13 LEU A 14 -13.541 -1.656 -10.350 1.00 11.23 H new ATOM 0 HD21 LEU A 14 -12.310 0.579 -12.075 1.00 11.05 H new ATOM 0 HD22 LEU A 14 -13.981 -0.005 -12.260 1.00 11.05 H new ATOM 0 HD23 LEU A 14 -13.669 1.725 -11.981 1.00 11.05 H new ATOM 237 N SER A 15 -17.125 2.064 -7.898 1.00 10.21 N ATOM 238 CA SER A 15 -18.513 2.082 -7.452 1.00 12.23 C ATOM 239 C SER A 15 -19.160 3.432 -7.744 1.00 54.54 C ATOM 240 O SER A 15 -20.382 3.539 -7.846 1.00 2.25 O ATOM 241 CB SER A 15 -18.594 1.779 -5.954 1.00 43.23 C ATOM 242 OG SER A 15 -18.589 2.973 -5.191 1.00 41.43 O ATOM 0 H SER A 15 -16.441 1.990 -7.145 1.00 10.21 H new ATOM 0 HA SER A 15 -19.055 1.312 -8.001 1.00 12.23 H new ATOM 0 HB2 SER A 15 -19.501 1.213 -5.743 1.00 43.23 H new ATOM 0 HB3 SER A 15 -17.752 1.153 -5.660 1.00 43.23 H new ATOM 0 HG SER A 15 -17.665 3.230 -4.992 1.00 41.43 H new ATOM 248 N GLY A 16 -18.331 4.463 -7.879 1.00 64.35 N ATOM 249 CA GLY A 16 -18.839 5.793 -8.159 1.00 21.10 C ATOM 250 C GLY A 16 -18.578 6.225 -9.588 1.00 62.13 C ATOM 251 O GLY A 16 -19.373 6.956 -10.179 1.00 2.33 O ATOM 0 H GLY A 16 -17.316 4.400 -7.799 1.00 64.35 H new ATOM 0 HA2 GLY A 16 -19.911 5.817 -7.966 1.00 21.10 H new ATOM 0 HA3 GLY A 16 -18.376 6.506 -7.477 1.00 21.10 H new ATOM 255 N VAL A 17 -17.459 5.773 -10.147 1.00 12.05 N ATOM 256 CA VAL A 17 -17.095 6.118 -11.515 1.00 64.35 C ATOM 257 C VAL A 17 -18.207 5.748 -12.490 1.00 52.11 C ATOM 258 O VAL A 17 -18.385 6.396 -13.522 1.00 23.10 O ATOM 259 CB VAL A 17 -15.795 5.411 -11.945 1.00 52.11 C ATOM 260 CG1 VAL A 17 -16.088 3.996 -12.418 1.00 72.53 C ATOM 261 CG2 VAL A 17 -15.089 6.209 -13.030 1.00 41.44 C ATOM 0 H VAL A 17 -16.790 5.167 -9.673 1.00 12.05 H new ATOM 0 HA VAL A 17 -16.939 7.197 -11.538 1.00 64.35 H new ATOM 0 HB VAL A 17 -15.133 5.350 -11.082 1.00 52.11 H new ATOM 0 HG11 VAL A 17 -15.158 3.513 -12.718 1.00 72.53 H new ATOM 0 HG12 VAL A 17 -16.547 3.429 -11.608 1.00 72.53 H new ATOM 0 HG13 VAL A 17 -16.769 4.030 -13.268 1.00 72.53 H new ATOM 0 HG21 VAL A 17 -14.173 5.695 -13.322 1.00 41.44 H new ATOM 0 HG22 VAL A 17 -15.744 6.304 -13.896 1.00 41.44 H new ATOM 0 HG23 VAL A 17 -14.844 7.201 -12.651 1.00 41.44 H new ATOM 271 N LYS A 18 -18.956 4.702 -12.156 1.00 44.30 N ATOM 272 CA LYS A 18 -20.053 4.246 -13.000 1.00 35.31 C ATOM 273 C LYS A 18 -21.171 5.283 -13.048 1.00 3.14 C ATOM 274 O LYS A 18 -22.019 5.253 -13.938 1.00 54.11 O ATOM 275 CB LYS A 18 -20.602 2.914 -12.483 1.00 24.22 C ATOM 276 CG LYS A 18 -21.868 2.462 -13.189 1.00 61.22 C ATOM 277 CD LYS A 18 -22.335 1.107 -12.684 1.00 62.23 C ATOM 278 CE LYS A 18 -23.224 1.245 -11.458 1.00 1.11 C ATOM 279 NZ LYS A 18 -22.439 1.181 -10.194 1.00 12.51 N ATOM 0 H LYS A 18 -18.823 4.154 -11.306 1.00 44.30 H new ATOM 0 HA LYS A 18 -19.667 4.106 -14.010 1.00 35.31 H new ATOM 0 HB2 LYS A 18 -19.837 2.146 -12.599 1.00 24.22 H new ATOM 0 HB3 LYS A 18 -20.804 3.004 -11.416 1.00 24.22 H new ATOM 0 HG2 LYS A 18 -22.655 3.200 -13.034 1.00 61.22 H new ATOM 0 HG3 LYS A 18 -21.688 2.409 -14.263 1.00 61.22 H new ATOM 0 HD2 LYS A 18 -22.881 0.591 -13.474 1.00 62.23 H new ATOM 0 HD3 LYS A 18 -21.470 0.491 -12.440 1.00 62.23 H new ATOM 0 HE2 LYS A 18 -23.762 2.192 -11.504 1.00 1.11 H new ATOM 0 HE3 LYS A 18 -23.973 0.453 -11.461 1.00 1.11 H new ATOM 0 HZ1 LYS A 18 -22.687 0.315 -9.675 1.00 12.51 H new ATOM 0 HZ2 LYS A 18 -21.423 1.173 -10.416 1.00 12.51 H new ATOM 0 HZ3 LYS A 18 -22.658 2.011 -9.607 1.00 12.51 H new ATOM 293 N GLU A 19 -21.163 6.200 -12.085 1.00 23.32 N ATOM 294 CA GLU A 19 -22.176 7.246 -12.019 1.00 1.40 C ATOM 295 C GLU A 19 -22.151 8.107 -13.279 1.00 14.33 C ATOM 296 O GLU A 19 -23.192 8.383 -13.877 1.00 64.41 O ATOM 297 CB GLU A 19 -21.956 8.123 -10.784 1.00 41.14 C ATOM 298 CG GLU A 19 -22.882 9.326 -10.719 1.00 73.30 C ATOM 299 CD GLU A 19 -22.588 10.225 -9.534 1.00 41.12 C ATOM 300 OE1 GLU A 19 -21.415 10.285 -9.111 1.00 22.21 O ATOM 301 OE2 GLU A 19 -23.532 10.870 -9.031 1.00 22.34 O ATOM 0 H GLU A 19 -20.467 6.239 -11.341 1.00 23.32 H new ATOM 0 HA GLU A 19 -23.152 6.767 -11.946 1.00 1.40 H new ATOM 0 HB2 GLU A 19 -22.098 7.517 -9.889 1.00 41.14 H new ATOM 0 HB3 GLU A 19 -20.923 8.470 -10.774 1.00 41.14 H new ATOM 0 HG2 GLU A 19 -22.788 9.902 -11.639 1.00 73.30 H new ATOM 0 HG3 GLU A 19 -23.915 8.982 -10.662 1.00 73.30 H new ATOM 308 N LYS A 20 -20.956 8.530 -13.676 1.00 11.43 N ATOM 309 CA LYS A 20 -20.793 9.360 -14.864 1.00 32.40 C ATOM 310 C LYS A 20 -20.357 8.518 -16.059 1.00 2.10 C ATOM 311 O LYS A 20 -20.703 8.819 -17.201 1.00 33.51 O ATOM 312 CB LYS A 20 -19.767 10.465 -14.603 1.00 73.21 C ATOM 313 CG LYS A 20 -19.961 11.173 -13.273 1.00 64.42 C ATOM 314 CD LYS A 20 -20.055 12.679 -13.452 1.00 20.44 C ATOM 315 CE LYS A 20 -20.176 13.392 -12.114 1.00 32.23 C ATOM 316 NZ LYS A 20 -20.211 14.872 -12.275 1.00 71.22 N ATOM 0 H LYS A 20 -20.085 8.312 -13.192 1.00 11.43 H new ATOM 0 HA LYS A 20 -21.756 9.815 -15.094 1.00 32.40 H new ATOM 0 HB2 LYS A 20 -18.766 10.034 -14.633 1.00 73.21 H new ATOM 0 HB3 LYS A 20 -19.823 11.199 -15.407 1.00 73.21 H new ATOM 0 HG2 LYS A 20 -20.868 10.805 -12.793 1.00 64.42 H new ATOM 0 HG3 LYS A 20 -19.130 10.936 -12.609 1.00 64.42 H new ATOM 0 HD2 LYS A 20 -19.172 13.040 -13.979 1.00 20.44 H new ATOM 0 HD3 LYS A 20 -20.918 12.920 -14.073 1.00 20.44 H new ATOM 0 HE2 LYS A 20 -21.082 13.060 -11.607 1.00 32.23 H new ATOM 0 HE3 LYS A 20 -19.335 13.116 -11.478 1.00 32.23 H new ATOM 0 HZ1 LYS A 20 -20.294 15.321 -11.341 1.00 71.22 H new ATOM 0 HZ2 LYS A 20 -19.335 15.192 -12.736 1.00 71.22 H new ATOM 0 HZ3 LYS A 20 -21.028 15.138 -12.861 1.00 71.22 H new ATOM 330 N MET A 21 -19.596 7.463 -15.788 1.00 30.35 N ATOM 331 CA MET A 21 -19.115 6.577 -16.841 1.00 72.52 C ATOM 332 C MET A 21 -20.281 5.918 -17.572 1.00 30.45 C ATOM 333 O MET A 21 -20.598 6.275 -18.706 1.00 62.24 O ATOM 334 CB MET A 21 -18.194 5.505 -16.255 1.00 33.32 C ATOM 335 CG MET A 21 -17.889 4.371 -17.220 1.00 74.03 C ATOM 336 SD MET A 21 -16.863 3.086 -16.481 1.00 34.22 S ATOM 337 CE MET A 21 -15.564 2.944 -17.705 1.00 4.21 C ATOM 0 H MET A 21 -19.299 7.201 -14.848 1.00 30.35 H new ATOM 0 HA MET A 21 -18.553 7.177 -17.557 1.00 72.52 H new ATOM 0 HB2 MET A 21 -17.258 5.971 -15.947 1.00 33.32 H new ATOM 0 HB3 MET A 21 -18.655 5.093 -15.357 1.00 33.32 H new ATOM 0 HG2 MET A 21 -18.825 3.930 -17.564 1.00 74.03 H new ATOM 0 HG3 MET A 21 -17.384 4.773 -18.099 1.00 74.03 H new ATOM 0 HE1 MET A 21 -14.848 2.185 -17.389 1.00 4.21 H new ATOM 0 HE2 MET A 21 -15.997 2.658 -18.664 1.00 4.21 H new ATOM 0 HE3 MET A 21 -15.055 3.902 -17.808 1.00 4.21 H new ATOM 347 N LYS A 22 -20.916 4.954 -16.914 1.00 35.40 N ATOM 348 CA LYS A 22 -22.048 4.245 -17.500 1.00 31.14 C ATOM 349 C LYS A 22 -23.086 5.226 -18.035 1.00 74.30 C ATOM 350 O LYS A 22 -23.814 4.920 -18.979 1.00 44.10 O ATOM 351 CB LYS A 22 -22.691 3.322 -16.462 1.00 24.23 C ATOM 352 CG LYS A 22 -23.986 2.684 -16.934 1.00 0.43 C ATOM 353 CD LYS A 22 -25.190 3.269 -16.214 1.00 42.54 C ATOM 354 CE LYS A 22 -26.430 2.412 -16.415 1.00 61.00 C ATOM 355 NZ LYS A 22 -27.676 3.227 -16.403 1.00 41.54 N ATOM 0 H LYS A 22 -20.666 4.646 -15.974 1.00 35.40 H new ATOM 0 HA LYS A 22 -21.678 3.645 -18.331 1.00 31.14 H new ATOM 0 HB2 LYS A 22 -21.983 2.536 -16.199 1.00 24.23 H new ATOM 0 HB3 LYS A 22 -22.886 3.891 -15.553 1.00 24.23 H new ATOM 0 HG2 LYS A 22 -24.096 2.833 -18.008 1.00 0.43 H new ATOM 0 HG3 LYS A 22 -23.946 1.608 -16.763 1.00 0.43 H new ATOM 0 HD2 LYS A 22 -24.973 3.353 -15.149 1.00 42.54 H new ATOM 0 HD3 LYS A 22 -25.380 4.278 -16.581 1.00 42.54 H new ATOM 0 HE2 LYS A 22 -26.354 1.880 -17.363 1.00 61.00 H new ATOM 0 HE3 LYS A 22 -26.482 1.658 -15.629 1.00 61.00 H new ATOM 0 HZ1 LYS A 22 -28.498 2.606 -16.543 1.00 41.54 H new ATOM 0 HZ2 LYS A 22 -27.763 3.715 -15.489 1.00 41.54 H new ATOM 0 HZ3 LYS A 22 -27.639 3.930 -17.169 1.00 41.54 H new ATOM 369 N ASN A 23 -23.148 6.406 -17.426 1.00 73.34 N ATOM 370 CA ASN A 23 -24.097 7.432 -17.843 1.00 72.32 C ATOM 371 C ASN A 23 -23.697 8.028 -19.189 1.00 41.41 C ATOM 372 O ASN A 23 -24.501 8.082 -20.120 1.00 0.34 O ATOM 373 CB ASN A 23 -24.182 8.536 -16.788 1.00 1.40 C ATOM 374 CG ASN A 23 -25.308 9.514 -17.064 1.00 3.32 C ATOM 375 OD1 ASN A 23 -25.564 9.875 -18.213 1.00 1.25 O ATOM 376 ND2 ASN A 23 -25.986 9.948 -16.008 1.00 12.11 N ATOM 0 H ASN A 23 -22.553 6.675 -16.643 1.00 73.34 H new ATOM 0 HA ASN A 23 -25.076 6.965 -17.950 1.00 72.32 H new ATOM 0 HB2 ASN A 23 -24.328 8.086 -15.806 1.00 1.40 H new ATOM 0 HB3 ASN A 23 -23.236 9.076 -16.754 1.00 1.40 H new ATOM 0 HD21 ASN A 23 -26.754 10.608 -16.131 1.00 12.11 H new ATOM 0 HD22 ASN A 23 -25.739 9.622 -15.074 1.00 12.11 H new ATOM 383 N SER A 24 -22.449 8.475 -19.285 1.00 24.24 N ATOM 384 CA SER A 24 -21.942 9.070 -20.515 1.00 42.54 C ATOM 385 C SER A 24 -21.072 8.078 -21.281 1.00 55.05 C ATOM 386 O SER A 24 -21.462 6.931 -21.493 1.00 20.34 O ATOM 387 CB SER A 24 -21.138 10.334 -20.202 1.00 52.01 C ATOM 388 OG SER A 24 -21.276 11.295 -21.234 1.00 53.21 O ATOM 0 H SER A 24 -21.770 8.436 -18.525 1.00 24.24 H new ATOM 0 HA SER A 24 -22.796 9.335 -21.139 1.00 42.54 H new ATOM 0 HB2 SER A 24 -21.476 10.759 -19.257 1.00 52.01 H new ATOM 0 HB3 SER A 24 -20.086 10.078 -20.078 1.00 52.01 H new ATOM 0 HG SER A 24 -20.754 12.094 -21.009 1.00 53.21 H new