USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 THR N :NH3+ -168:sc= -0.0307 (180deg=-0.192) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.188 X(o=-0.19,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 118:sc= 0.418 USER MOD Single : A 15 THR OG1 : rot 91:sc= 1.26 USER MOD Single : A 18 THR OG1 : rot 98:sc= 1.88 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.449 0.355 -0.874 1.00 64.54 N ATOM 2 CA THR A 1 2.055 0.947 -2.061 1.00 34.53 C ATOM 3 C THR A 1 1.314 0.525 -3.324 1.00 53.05 C ATOM 4 O THR A 1 1.309 1.245 -4.322 1.00 55.00 O ATOM 5 CB THR A 1 3.537 0.550 -2.192 1.00 43.32 C ATOM 6 OG1 THR A 1 4.063 0.189 -0.910 1.00 45.33 O ATOM 7 CG2 THR A 1 4.353 1.693 -2.777 1.00 40.42 C ATOM 0 H1 THR A 1 1.836 0.811 -0.023 1.00 64.54 H new ATOM 0 H2 THR A 1 0.419 0.494 -0.904 1.00 64.54 H new ATOM 0 H3 THR A 1 1.660 -0.663 -0.848 1.00 64.54 H new ATOM 0 HA THR A 1 1.985 2.029 -1.946 1.00 34.53 H new ATOM 0 HB THR A 1 3.603 -0.305 -2.865 1.00 43.32 H new ATOM 0 HG1 THR A 1 5.005 -0.064 -1.002 1.00 45.33 H new ATOM 0 HG21 THR A 1 5.397 1.390 -2.860 1.00 40.42 H new ATOM 0 HG22 THR A 1 3.969 1.946 -3.765 1.00 40.42 H new ATOM 0 HG23 THR A 1 4.279 2.564 -2.125 1.00 40.42 H new ATOM 15 N GLY A 2 0.688 -0.647 -3.275 1.00 55.10 N ATOM 16 CA GLY A 2 -0.049 -1.144 -4.423 1.00 2.42 C ATOM 17 C GLY A 2 -1.219 -0.253 -4.790 1.00 34.40 C ATOM 18 O GLY A 2 -1.485 -0.021 -5.968 1.00 50.14 O ATOM 0 H GLY A 2 0.678 -1.261 -2.461 1.00 55.10 H new ATOM 0 HA2 GLY A 2 0.624 -1.224 -5.276 1.00 2.42 H new ATOM 0 HA3 GLY A 2 -0.414 -2.149 -4.209 1.00 2.42 H new ATOM 22 N ASN A 3 -1.922 0.245 -3.778 1.00 35.41 N ATOM 23 CA ASN A 3 -3.073 1.113 -4.001 1.00 31.54 C ATOM 24 C ASN A 3 -2.763 2.546 -3.579 1.00 71.34 C ATOM 25 O ASN A 3 -3.572 3.452 -3.780 1.00 44.13 O ATOM 26 CB ASN A 3 -4.287 0.593 -3.228 1.00 11.13 C ATOM 27 CG ASN A 3 -4.796 -0.728 -3.771 1.00 33.13 C ATOM 28 OD1 ASN A 3 -4.956 -1.697 -3.028 1.00 52.11 O ATOM 29 ND2 ASN A 3 -5.053 -0.773 -5.073 1.00 14.22 N ATOM 0 H ASN A 3 -1.715 0.063 -2.796 1.00 35.41 H new ATOM 0 HA ASN A 3 -3.300 1.108 -5.067 1.00 31.54 H new ATOM 0 HB2 ASN A 3 -4.021 0.473 -2.178 1.00 11.13 H new ATOM 0 HB3 ASN A 3 -5.086 1.333 -3.272 1.00 11.13 H new ATOM 0 HD21 ASN A 3 -5.398 -1.635 -5.495 1.00 14.22 H new ATOM 0 HD22 ASN A 3 -4.906 0.055 -5.651 1.00 14.22 H new ATOM 36 N VAL A 4 -1.586 2.743 -2.994 1.00 40.32 N ATOM 37 CA VAL A 4 -1.168 4.066 -2.546 1.00 5.10 C ATOM 38 C VAL A 4 -0.178 4.690 -3.523 1.00 62.14 C ATOM 39 O VAL A 4 0.133 5.877 -3.436 1.00 12.12 O ATOM 40 CB VAL A 4 -0.524 4.007 -1.148 1.00 3.20 C ATOM 41 CG1 VAL A 4 -0.286 5.410 -0.610 1.00 30.01 C ATOM 42 CG2 VAL A 4 -1.394 3.202 -0.195 1.00 23.03 C ATOM 0 H VAL A 4 -0.905 2.004 -2.819 1.00 40.32 H new ATOM 0 HA VAL A 4 -2.066 4.683 -2.499 1.00 5.10 H new ATOM 0 HB VAL A 4 0.441 3.508 -1.232 1.00 3.20 H new ATOM 0 HG11 VAL A 4 0.169 5.348 0.378 1.00 30.01 H new ATOM 0 HG12 VAL A 4 0.380 5.950 -1.283 1.00 30.01 H new ATOM 0 HG13 VAL A 4 -1.237 5.939 -0.539 1.00 30.01 H new ATOM 0 HG21 VAL A 4 -0.924 3.170 0.788 1.00 23.03 H new ATOM 0 HG22 VAL A 4 -2.375 3.671 -0.114 1.00 23.03 H new ATOM 0 HG23 VAL A 4 -1.508 2.187 -0.576 1.00 23.03 H new ATOM 52 N GLY A 5 0.315 3.880 -4.456 1.00 53.42 N ATOM 53 CA GLY A 5 1.264 4.371 -5.438 1.00 24.21 C ATOM 54 C GLY A 5 0.619 4.647 -6.781 1.00 61.24 C ATOM 55 O GLY A 5 1.281 4.596 -7.819 1.00 21.31 O ATOM 0 H GLY A 5 0.074 2.893 -4.549 1.00 53.42 H new ATOM 0 HA2 GLY A 5 1.727 5.285 -5.066 1.00 24.21 H new ATOM 0 HA3 GLY A 5 2.062 3.639 -5.565 1.00 24.21 H new ATOM 59 N LEU A 6 -0.677 4.938 -6.765 1.00 2.44 N ATOM 60 CA LEU A 6 -1.413 5.222 -7.992 1.00 12.14 C ATOM 61 C LEU A 6 -1.236 6.679 -8.408 1.00 73.45 C ATOM 62 O LEU A 6 -1.699 7.091 -9.472 1.00 33.11 O ATOM 63 CB LEU A 6 -2.899 4.911 -7.802 1.00 22.14 C ATOM 64 CG LEU A 6 -3.324 3.469 -8.082 1.00 23.01 C ATOM 65 CD1 LEU A 6 -3.191 3.152 -9.563 1.00 73.14 C ATOM 66 CD2 LEU A 6 -2.497 2.498 -7.251 1.00 13.31 C ATOM 0 H LEU A 6 -1.240 4.984 -5.916 1.00 2.44 H new ATOM 0 HA LEU A 6 -1.013 4.586 -8.782 1.00 12.14 H new ATOM 0 HB2 LEU A 6 -3.173 5.157 -6.776 1.00 22.14 H new ATOM 0 HB3 LEU A 6 -3.474 5.571 -8.452 1.00 22.14 H new ATOM 0 HG LEU A 6 -4.371 3.358 -7.800 1.00 23.01 H new ATOM 0 HD11 LEU A 6 -3.498 2.122 -9.744 1.00 73.14 H new ATOM 0 HD12 LEU A 6 -3.826 3.826 -10.138 1.00 73.14 H new ATOM 0 HD13 LEU A 6 -2.153 3.281 -9.871 1.00 73.14 H new ATOM 0 HD21 LEU A 6 -2.813 1.477 -7.463 1.00 13.31 H new ATOM 0 HD22 LEU A 6 -1.442 2.611 -7.502 1.00 13.31 H new ATOM 0 HD23 LEU A 6 -2.642 2.710 -6.192 1.00 13.31 H new ATOM 78 N SER A 7 -0.562 7.453 -7.564 1.00 64.44 N ATOM 79 CA SER A 7 -0.325 8.864 -7.844 1.00 64.14 C ATOM 80 C SER A 7 1.170 9.163 -7.899 1.00 5.34 C ATOM 81 O SER A 7 1.724 9.501 -8.945 1.00 3.51 O ATOM 82 CB SER A 7 -0.993 9.736 -6.780 1.00 4.14 C ATOM 83 OG SER A 7 -2.158 10.360 -7.289 1.00 53.03 O ATOM 0 H SER A 7 -0.170 7.127 -6.681 1.00 64.44 H new ATOM 0 HA SER A 7 -0.760 9.094 -8.817 1.00 64.14 H new ATOM 0 HB2 SER A 7 -1.252 9.125 -5.915 1.00 4.14 H new ATOM 0 HB3 SER A 7 -0.291 10.495 -6.435 1.00 4.14 H new ATOM 0 HG SER A 7 -2.567 10.910 -6.589 1.00 53.03 H new ATOM 89 N PRO A 8 1.841 9.037 -6.744 1.00 33.43 N ATOM 90 CA PRO A 8 3.281 9.288 -6.632 1.00 55.23 C ATOM 91 C PRO A 8 4.111 8.226 -7.344 1.00 44.23 C ATOM 92 O PRO A 8 5.329 8.354 -7.464 1.00 40.14 O ATOM 93 CB PRO A 8 3.533 9.242 -5.123 1.00 70.32 C ATOM 94 CG PRO A 8 2.441 8.385 -4.583 1.00 30.53 C ATOM 95 CD PRO A 8 1.245 8.637 -5.458 1.00 15.32 C ATOM 0 HA PRO A 8 3.568 10.231 -7.097 1.00 55.23 H new ATOM 0 HB2 PRO A 8 4.514 8.823 -4.898 1.00 70.32 H new ATOM 0 HB3 PRO A 8 3.506 10.240 -4.686 1.00 70.32 H new ATOM 0 HG2 PRO A 8 2.725 7.333 -4.603 1.00 30.53 H new ATOM 0 HG3 PRO A 8 2.225 8.637 -3.545 1.00 30.53 H new ATOM 0 HD2 PRO A 8 0.628 7.745 -5.562 1.00 15.32 H new ATOM 0 HD3 PRO A 8 0.607 9.421 -5.050 1.00 15.32 H new ATOM 103 N GLY A 9 3.444 7.177 -7.816 1.00 3.01 N ATOM 104 CA GLY A 9 4.138 6.108 -8.511 1.00 11.23 C ATOM 105 C GLY A 9 3.621 5.902 -9.921 1.00 12.04 C ATOM 106 O GLY A 9 4.265 5.241 -10.736 1.00 23.21 O ATOM 0 H GLY A 9 2.436 7.048 -7.730 1.00 3.01 H new ATOM 0 HA2 GLY A 9 5.204 6.334 -8.547 1.00 11.23 H new ATOM 0 HA3 GLY A 9 4.028 5.181 -7.948 1.00 11.23 H new ATOM 110 N LEU A 10 2.454 6.467 -10.209 1.00 52.25 N ATOM 111 CA LEU A 10 1.849 6.341 -11.531 1.00 32.21 C ATOM 112 C LEU A 10 2.480 7.321 -12.515 1.00 21.42 C ATOM 113 O LEU A 10 2.732 6.980 -13.671 1.00 32.35 O ATOM 114 CB LEU A 10 0.341 6.584 -11.448 1.00 72.34 C ATOM 115 CG LEU A 10 -0.439 6.411 -12.752 1.00 52.33 C ATOM 116 CD1 LEU A 10 -1.132 5.058 -12.785 1.00 14.13 C ATOM 117 CD2 LEU A 10 -1.451 7.535 -12.921 1.00 12.21 C ATOM 0 H LEU A 10 1.908 7.017 -9.546 1.00 52.25 H new ATOM 0 HA LEU A 10 2.029 5.328 -11.891 1.00 32.21 H new ATOM 0 HB2 LEU A 10 -0.076 5.904 -10.705 1.00 72.34 H new ATOM 0 HB3 LEU A 10 0.176 7.597 -11.081 1.00 72.34 H new ATOM 0 HG LEU A 10 0.266 6.455 -13.583 1.00 52.33 H new ATOM 0 HD11 LEU A 10 -1.682 4.954 -13.720 1.00 14.13 H new ATOM 0 HD12 LEU A 10 -0.387 4.266 -12.711 1.00 14.13 H new ATOM 0 HD13 LEU A 10 -1.825 4.983 -11.947 1.00 14.13 H new ATOM 0 HD21 LEU A 10 -1.997 7.396 -13.854 1.00 12.21 H new ATOM 0 HD22 LEU A 10 -2.151 7.523 -12.086 1.00 12.21 H new ATOM 0 HD23 LEU A 10 -0.931 8.493 -12.944 1.00 12.21 H new ATOM 129 N SER A 11 2.735 8.539 -12.048 1.00 24.54 N ATOM 130 CA SER A 11 3.336 9.569 -12.887 1.00 22.32 C ATOM 131 C SER A 11 4.840 9.350 -13.023 1.00 31.30 C ATOM 132 O SER A 11 5.472 9.856 -13.950 1.00 43.53 O ATOM 133 CB SER A 11 3.062 10.956 -12.303 1.00 23.13 C ATOM 134 OG SER A 11 2.033 11.617 -13.019 1.00 22.43 O ATOM 0 H SER A 11 2.535 8.837 -11.093 1.00 24.54 H new ATOM 0 HA SER A 11 2.886 9.504 -13.878 1.00 22.32 H new ATOM 0 HB2 SER A 11 2.778 10.863 -11.255 1.00 23.13 H new ATOM 0 HB3 SER A 11 3.973 11.554 -12.335 1.00 23.13 H new ATOM 0 HG SER A 11 1.876 12.500 -12.625 1.00 22.43 H new ATOM 140 N THR A 12 5.408 8.590 -12.091 1.00 51.32 N ATOM 141 CA THR A 12 6.837 8.304 -12.105 1.00 11.11 C ATOM 142 C THR A 12 7.147 7.096 -12.982 1.00 3.42 C ATOM 143 O THR A 12 8.271 6.935 -13.457 1.00 31.01 O ATOM 144 CB THR A 12 7.371 8.043 -10.684 1.00 3.40 C ATOM 145 OG1 THR A 12 7.034 9.138 -9.825 1.00 53.31 O ATOM 146 CG2 THR A 12 8.880 7.851 -10.700 1.00 43.51 C ATOM 0 H THR A 12 4.900 8.162 -11.317 1.00 51.32 H new ATOM 0 HA THR A 12 7.332 9.184 -12.515 1.00 11.11 H new ATOM 0 HB THR A 12 6.908 7.131 -10.308 1.00 3.40 H new ATOM 0 HG1 THR A 12 6.454 8.820 -9.102 1.00 53.31 H new ATOM 0 HG21 THR A 12 9.234 7.668 -9.686 1.00 43.51 H new ATOM 0 HG22 THR A 12 9.132 6.999 -11.331 1.00 43.51 H new ATOM 0 HG23 THR A 12 9.357 8.748 -11.095 1.00 43.51 H new ATOM 154 N ALA A 13 6.144 6.251 -13.193 1.00 21.30 N ATOM 155 CA ALA A 13 6.310 5.059 -14.015 1.00 71.15 C ATOM 156 C ALA A 13 5.944 5.340 -15.469 1.00 31.40 C ATOM 157 O ALA A 13 6.556 4.797 -16.390 1.00 43.50 O ATOM 158 CB ALA A 13 5.466 3.918 -13.468 1.00 34.24 C ATOM 0 H ALA A 13 5.208 6.370 -12.806 1.00 21.30 H new ATOM 0 HA ALA A 13 7.360 4.768 -13.981 1.00 71.15 H new ATOM 0 HB1 ALA A 13 5.600 3.035 -14.092 1.00 34.24 H new ATOM 0 HB2 ALA A 13 5.777 3.692 -12.448 1.00 34.24 H new ATOM 0 HB3 ALA A 13 4.415 4.208 -13.471 1.00 34.24 H new ATOM 164 N LEU A 14 4.942 6.189 -15.668 1.00 60.24 N ATOM 165 CA LEU A 14 4.494 6.541 -17.011 1.00 54.40 C ATOM 166 C LEU A 14 5.464 7.516 -17.671 1.00 62.51 C ATOM 167 O LEU A 14 5.390 7.763 -18.875 1.00 42.41 O ATOM 168 CB LEU A 14 3.094 7.156 -16.958 1.00 32.14 C ATOM 169 CG LEU A 14 1.971 6.323 -17.577 1.00 20.22 C ATOM 170 CD1 LEU A 14 2.247 6.066 -19.050 1.00 41.02 C ATOM 171 CD2 LEU A 14 1.805 5.009 -16.827 1.00 4.35 C ATOM 0 H LEU A 14 4.425 6.646 -14.917 1.00 60.24 H new ATOM 0 HA LEU A 14 4.462 5.629 -17.607 1.00 54.40 H new ATOM 0 HB2 LEU A 14 2.843 7.349 -15.915 1.00 32.14 H new ATOM 0 HB3 LEU A 14 3.124 8.122 -17.463 1.00 32.14 H new ATOM 0 HG LEU A 14 1.041 6.885 -17.495 1.00 20.22 H new ATOM 0 HD11 LEU A 14 1.437 5.472 -19.474 1.00 41.02 H new ATOM 0 HD12 LEU A 14 2.314 7.017 -19.579 1.00 41.02 H new ATOM 0 HD13 LEU A 14 3.187 5.525 -19.155 1.00 41.02 H new ATOM 0 HD21 LEU A 14 1.001 4.430 -17.282 1.00 4.35 H new ATOM 0 HD22 LEU A 14 2.734 4.442 -16.877 1.00 4.35 H new ATOM 0 HD23 LEU A 14 1.560 5.213 -15.785 1.00 4.35 H new ATOM 183 N THR A 15 6.376 8.065 -16.875 1.00 65.30 N ATOM 184 CA THR A 15 7.363 9.011 -17.381 1.00 73.34 C ATOM 185 C THR A 15 8.696 8.323 -17.652 1.00 30.01 C ATOM 186 O THR A 15 9.402 8.667 -18.599 1.00 22.14 O ATOM 187 CB THR A 15 7.588 10.171 -16.393 1.00 75.23 C ATOM 188 OG1 THR A 15 6.364 10.887 -16.193 1.00 2.43 O ATOM 189 CG2 THR A 15 8.659 11.120 -16.908 1.00 52.32 C ATOM 0 H THR A 15 6.452 7.871 -15.877 1.00 65.30 H new ATOM 0 HA THR A 15 6.967 9.411 -18.315 1.00 73.34 H new ATOM 0 HB THR A 15 7.923 9.752 -15.444 1.00 75.23 H new ATOM 0 HG1 THR A 15 5.880 10.502 -15.433 1.00 2.43 H new ATOM 0 HG21 THR A 15 8.800 11.931 -16.194 1.00 52.32 H new ATOM 0 HG22 THR A 15 9.596 10.578 -17.032 1.00 52.32 H new ATOM 0 HG23 THR A 15 8.349 11.532 -17.868 1.00 52.32 H new ATOM 197 N GLY A 16 9.035 7.348 -16.814 1.00 34.13 N ATOM 198 CA GLY A 16 10.283 6.627 -16.980 1.00 71.42 C ATOM 199 C GLY A 16 10.081 5.248 -17.577 1.00 52.13 C ATOM 200 O GLY A 16 11.046 4.559 -17.908 1.00 41.44 O ATOM 0 H GLY A 16 8.467 7.045 -16.023 1.00 34.13 H new ATOM 0 HA2 GLY A 16 10.949 7.203 -17.622 1.00 71.42 H new ATOM 0 HA3 GLY A 16 10.776 6.532 -16.012 1.00 71.42 H new ATOM 204 N PHE A 17 8.823 4.843 -17.714 1.00 54.03 N ATOM 205 CA PHE A 17 8.497 3.536 -18.273 1.00 53.11 C ATOM 206 C PHE A 17 9.563 3.090 -19.270 1.00 35.44 C ATOM 207 O PHE A 17 10.126 2.001 -19.148 1.00 43.44 O ATOM 208 CB PHE A 17 7.128 3.577 -18.957 1.00 24.13 C ATOM 209 CG PHE A 17 7.058 4.550 -20.099 1.00 34.03 C ATOM 210 CD1 PHE A 17 7.274 5.902 -19.888 1.00 53.33 C ATOM 211 CD2 PHE A 17 6.774 4.112 -21.382 1.00 43.35 C ATOM 212 CE1 PHE A 17 7.210 6.800 -20.937 1.00 53.40 C ATOM 213 CE2 PHE A 17 6.709 5.006 -22.435 1.00 64.40 C ATOM 214 CZ PHE A 17 6.926 6.351 -22.212 1.00 1.41 C ATOM 0 H PHE A 17 8.012 5.401 -17.446 1.00 54.03 H new ATOM 0 HA PHE A 17 8.465 2.816 -17.455 1.00 53.11 H new ATOM 0 HB2 PHE A 17 6.884 2.580 -19.324 1.00 24.13 H new ATOM 0 HB3 PHE A 17 6.370 3.840 -18.219 1.00 24.13 H new ATOM 0 HD1 PHE A 17 7.495 6.258 -18.893 1.00 53.33 H new ATOM 0 HD2 PHE A 17 6.602 3.061 -21.562 1.00 43.35 H new ATOM 0 HE1 PHE A 17 7.382 7.851 -20.760 1.00 53.40 H new ATOM 0 HE2 PHE A 17 6.489 4.652 -23.431 1.00 64.40 H new ATOM 0 HZ PHE A 17 6.874 7.051 -23.033 1.00 1.41 H new ATOM 224 N THR A 18 9.834 3.938 -20.257 1.00 10.04 N ATOM 225 CA THR A 18 10.830 3.632 -21.276 1.00 31.34 C ATOM 226 C THR A 18 11.996 4.612 -21.217 1.00 21.44 C ATOM 227 O THR A 18 13.052 4.372 -21.804 1.00 51.22 O ATOM 228 CB THR A 18 10.217 3.665 -22.688 1.00 50.23 C ATOM 229 OG1 THR A 18 9.022 2.877 -22.723 1.00 13.35 O ATOM 230 CG2 THR A 18 11.205 3.142 -23.720 1.00 22.35 C ATOM 0 H THR A 18 9.377 4.843 -20.372 1.00 10.04 H new ATOM 0 HA THR A 18 11.194 2.626 -21.070 1.00 31.34 H new ATOM 0 HB THR A 18 9.976 4.700 -22.930 1.00 50.23 H new ATOM 0 HG1 THR A 18 8.242 3.461 -22.621 1.00 13.35 H new ATOM 0 HG21 THR A 18 10.749 3.175 -24.710 1.00 22.35 H new ATOM 0 HG22 THR A 18 12.101 3.762 -23.712 1.00 22.35 H new ATOM 0 HG23 THR A 18 11.473 2.114 -23.478 1.00 22.35 H new ATOM 238 N LEU A 19 11.800 5.715 -20.504 1.00 12.31 N ATOM 239 CA LEU A 19 12.837 6.732 -20.367 1.00 53.44 C ATOM 240 C LEU A 19 13.829 6.355 -19.273 1.00 22.45 C ATOM 241 O LEU A 19 14.914 6.930 -19.178 1.00 34.34 O ATOM 242 CB LEU A 19 12.208 8.091 -20.055 1.00 13.34 C ATOM 243 CG LEU A 19 11.792 8.932 -21.262 1.00 12.30 C ATOM 244 CD1 LEU A 19 12.978 9.163 -22.186 1.00 13.24 C ATOM 245 CD2 LEU A 19 10.652 8.260 -22.013 1.00 15.12 C ATOM 0 H LEU A 19 10.933 5.928 -20.012 1.00 12.31 H new ATOM 0 HA LEU A 19 13.375 6.796 -21.313 1.00 53.44 H new ATOM 0 HB2 LEU A 19 11.329 7.927 -19.431 1.00 13.34 H new ATOM 0 HB3 LEU A 19 12.917 8.669 -19.462 1.00 13.34 H new ATOM 0 HG LEU A 19 11.443 9.900 -20.903 1.00 12.30 H new ATOM 0 HD11 LEU A 19 12.663 9.763 -23.039 1.00 13.24 H new ATOM 0 HD12 LEU A 19 13.765 9.688 -21.644 1.00 13.24 H new ATOM 0 HD13 LEU A 19 13.357 8.204 -22.538 1.00 13.24 H new ATOM 0 HD21 LEU A 19 10.369 8.873 -22.869 1.00 15.12 H new ATOM 0 HD22 LEU A 19 10.974 7.278 -22.360 1.00 15.12 H new ATOM 0 HD23 LEU A 19 9.795 8.147 -21.349 1.00 15.12 H new ATOM 257 N VAL A 20 13.452 5.382 -18.448 1.00 53.44 N ATOM 258 CA VAL A 20 14.310 4.925 -17.362 1.00 32.10 C ATOM 259 C VAL A 20 15.444 4.052 -17.888 1.00 12.13 C ATOM 260 O VAL A 20 16.623 4.312 -17.647 1.00 60.13 O ATOM 261 CB VAL A 20 13.510 4.131 -16.312 1.00 3.13 C ATOM 262 CG1 VAL A 20 14.443 3.289 -15.454 1.00 43.44 C ATOM 263 CG2 VAL A 20 12.684 5.072 -15.449 1.00 10.55 C ATOM 0 H VAL A 20 12.558 4.896 -18.512 1.00 53.44 H new ATOM 0 HA VAL A 20 14.729 5.815 -16.893 1.00 32.10 H new ATOM 0 HB VAL A 20 12.828 3.459 -16.832 1.00 3.13 H new ATOM 0 HG11 VAL A 20 13.860 2.735 -14.718 1.00 43.44 H new ATOM 0 HG12 VAL A 20 14.987 2.588 -16.088 1.00 43.44 H new ATOM 0 HG13 VAL A 20 15.151 3.939 -14.941 1.00 43.44 H new ATOM 0 HG21 VAL A 20 12.125 4.494 -14.713 1.00 10.55 H new ATOM 0 HG22 VAL A 20 13.345 5.770 -14.936 1.00 10.55 H new ATOM 0 HG23 VAL A 20 11.988 5.627 -16.079 1.00 10.55 H new ATOM 273 N PRO A 21 15.081 2.991 -18.624 1.00 4.02 N ATOM 274 CA PRO A 21 16.054 2.058 -19.200 1.00 40.14 C ATOM 275 C PRO A 21 16.863 2.688 -20.329 1.00 51.21 C ATOM 276 O PRO A 21 17.951 2.219 -20.664 1.00 33.12 O ATOM 277 CB PRO A 21 15.180 0.922 -19.738 1.00 43.22 C ATOM 278 CG PRO A 21 13.856 1.553 -19.997 1.00 13.01 C ATOM 279 CD PRO A 21 13.694 2.621 -18.950 1.00 61.43 C ATOM 0 HA PRO A 21 16.793 1.735 -18.467 1.00 40.14 H new ATOM 0 HB2 PRO A 21 15.601 0.496 -20.649 1.00 43.22 H new ATOM 0 HB3 PRO A 21 15.097 0.110 -19.015 1.00 43.22 H new ATOM 0 HG2 PRO A 21 13.817 1.980 -20.999 1.00 13.01 H new ATOM 0 HG3 PRO A 21 13.054 0.818 -19.932 1.00 13.01 H new ATOM 0 HD2 PRO A 21 13.129 3.473 -19.329 1.00 61.43 H new ATOM 0 HD3 PRO A 21 13.161 2.249 -18.075 1.00 61.43 H new ATOM 287 N VAL A 22 16.325 3.755 -20.913 1.00 30.43 N ATOM 288 CA VAL A 22 16.998 4.450 -22.003 1.00 52.22 C ATOM 289 C VAL A 22 17.719 5.695 -21.499 1.00 13.31 C ATOM 290 O VAL A 22 18.517 6.295 -22.217 1.00 42.45 O ATOM 291 CB VAL A 22 16.004 4.857 -23.107 1.00 51.51 C ATOM 292 CG1 VAL A 22 16.737 5.499 -24.276 1.00 33.15 C ATOM 293 CG2 VAL A 22 15.198 3.653 -23.569 1.00 22.40 C ATOM 0 H VAL A 22 15.425 4.156 -20.649 1.00 30.43 H new ATOM 0 HA VAL A 22 17.727 3.755 -22.419 1.00 52.22 H new ATOM 0 HB VAL A 22 15.312 5.592 -22.695 1.00 51.51 H new ATOM 0 HG11 VAL A 22 16.018 5.780 -25.046 1.00 33.15 H new ATOM 0 HG12 VAL A 22 17.265 6.388 -23.931 1.00 33.15 H new ATOM 0 HG13 VAL A 22 17.454 4.790 -24.690 1.00 33.15 H new ATOM 0 HG21 VAL A 22 14.501 3.959 -24.349 1.00 22.40 H new ATOM 0 HG22 VAL A 22 15.873 2.893 -23.963 1.00 22.40 H new ATOM 0 HG23 VAL A 22 14.642 3.242 -22.726 1.00 22.40 H new ATOM 303 N GLU A 23 17.431 6.077 -20.258 1.00 42.35 N ATOM 304 CA GLU A 23 18.053 7.252 -19.658 1.00 54.13 C ATOM 305 C GLU A 23 19.573 7.120 -19.651 1.00 72.42 C ATOM 306 O GLU A 23 20.293 8.114 -19.554 1.00 33.40 O ATOM 307 CB GLU A 23 17.541 7.454 -18.231 1.00 14.04 C ATOM 308 CG GLU A 23 18.638 7.778 -17.231 1.00 12.13 C ATOM 309 CD GLU A 23 18.093 8.119 -15.857 1.00 63.50 C ATOM 310 OE1 GLU A 23 16.929 8.561 -15.773 1.00 33.13 O ATOM 311 OE2 GLU A 23 18.833 7.942 -14.866 1.00 74.20 O ATOM 0 H GLU A 23 16.772 5.591 -19.650 1.00 42.35 H new ATOM 0 HA GLU A 23 17.784 8.121 -20.259 1.00 54.13 H new ATOM 0 HB2 GLU A 23 16.808 8.261 -18.228 1.00 14.04 H new ATOM 0 HB3 GLU A 23 17.022 6.551 -17.909 1.00 14.04 H new ATOM 0 HG2 GLU A 23 19.313 6.926 -17.149 1.00 12.13 H new ATOM 0 HG3 GLU A 23 19.227 8.617 -17.602 1.00 12.13 H new ATOM 318 N ASP A 24 20.054 5.886 -19.754 1.00 74.43 N ATOM 319 CA ASP A 24 21.488 5.622 -19.760 1.00 72.24 C ATOM 320 C ASP A 24 22.104 5.997 -21.105 1.00 34.13 C ATOM 321 O ASP A 24 23.323 5.958 -21.273 1.00 51.33 O ATOM 322 CB ASP A 24 21.758 4.148 -19.455 1.00 61.41 C ATOM 323 CG ASP A 24 23.196 3.895 -19.047 1.00 43.15 C ATOM 324 OD1 ASP A 24 23.538 4.167 -17.877 1.00 62.32 O ATOM 325 OD2 ASP A 24 23.980 3.425 -19.898 1.00 51.04 O ATOM 0 H ASP A 24 19.472 5.052 -19.835 1.00 74.43 H new ATOM 0 HA ASP A 24 21.949 6.236 -18.986 1.00 72.24 H new ATOM 0 HB2 ASP A 24 21.093 3.818 -18.657 1.00 61.41 H new ATOM 0 HB3 ASP A 24 21.522 3.549 -20.335 1.00 61.41 H new ATOM 330 N HIS A 25 21.253 6.359 -22.059 1.00 75.25 N ATOM 331 CA HIS A 25 21.713 6.741 -23.390 1.00 21.52 C ATOM 332 C HIS A 25 21.542 8.240 -23.615 1.00 33.24 C ATOM 333 O HIS A 25 20.471 8.796 -23.366 1.00 64.11 O ATOM 334 CB HIS A 25 20.948 5.962 -24.460 1.00 62.33 C ATOM 335 CG HIS A 25 21.743 4.852 -25.077 1.00 3.32 C ATOM 336 ND1 HIS A 25 22.070 3.695 -24.401 1.00 43.45 N ATOM 337 CD2 HIS A 25 22.276 4.727 -26.315 1.00 21.22 C ATOM 338 CE1 HIS A 25 22.771 2.907 -25.197 1.00 3.13 C ATOM 339 NE2 HIS A 25 22.910 3.510 -26.364 1.00 32.41 N ATOM 0 H HIS A 25 20.241 6.396 -21.936 1.00 75.25 H new ATOM 0 HA HIS A 25 22.773 6.499 -23.464 1.00 21.52 H new ATOM 0 HB2 HIS A 25 20.043 5.547 -24.018 1.00 62.33 H new ATOM 0 HB3 HIS A 25 20.633 6.651 -25.244 1.00 62.33 H new ATOM 0 HD2 HIS A 25 22.214 5.450 -27.115 1.00 21.22 H new ATOM 0 HE1 HIS A 25 23.164 1.935 -24.938 1.00 3.13 H new ATOM 0 HE2 HIS A 25 23.408 3.133 -27.171 1.00 32.41 H new TER 347 HIS A 25