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+ -166:sc= -0.0514 (180deg=-0.373) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.0803 K(o=-0.08,f=-2.1!) 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 141:sc= 1.28 USER MOD Single : A 15 THR OG1 : rot 85:sc= 1.26 USER MOD Single : A 18 THR OG1 : rot 99:sc= 1.85 USER MOD Single : A 25 HIS : no HD1:sc= -0.309 X(o=-0.31,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.138 -0.354 0.259 1.00 32.32 N ATOM 2 CA THR A 1 1.954 -0.070 -0.914 1.00 50.22 C ATOM 3 C THR A 1 1.121 -0.125 -2.190 1.00 0.43 C ATOM 4 O THR A 1 1.412 0.569 -3.163 1.00 42.12 O ATOM 5 CB THR A 1 3.126 -1.062 -1.037 1.00 41.41 C ATOM 6 OG1 THR A 1 3.708 -1.294 0.250 1.00 20.34 O ATOM 7 CG2 THR A 1 4.186 -0.531 -1.990 1.00 45.21 C ATOM 0 H1 THR A 1 1.658 -0.082 1.118 1.00 32.32 H new ATOM 0 H2 THR A 1 0.252 0.187 0.205 1.00 32.32 H new ATOM 0 H3 THR A 1 0.921 -1.371 0.293 1.00 32.32 H new ATOM 0 HA THR A 1 2.352 0.937 -0.786 1.00 50.22 H new ATOM 0 HB THR A 1 2.739 -2.000 -1.435 1.00 41.41 H new ATOM 0 HG1 THR A 1 4.451 -1.927 0.164 1.00 20.34 H new ATOM 0 HG21 THR A 1 5.004 -1.248 -2.061 1.00 45.21 H new ATOM 0 HG22 THR A 1 3.747 -0.383 -2.977 1.00 45.21 H new ATOM 0 HG23 THR A 1 4.568 0.419 -1.616 1.00 45.21 H new ATOM 15 N GLY A 2 0.082 -0.954 -2.178 1.00 12.05 N ATOM 16 CA GLY A 2 -0.778 -1.083 -3.339 1.00 70.15 C ATOM 17 C GLY A 2 -1.456 0.222 -3.707 1.00 44.12 C ATOM 18 O GLY A 2 -1.547 0.572 -4.883 1.00 64.10 O ATOM 0 H GLY A 2 -0.179 -1.539 -1.384 1.00 12.05 H new ATOM 0 HA2 GLY A 2 -0.189 -1.434 -4.186 1.00 70.15 H new ATOM 0 HA3 GLY A 2 -1.537 -1.840 -3.143 1.00 70.15 H new ATOM 22 N ASN A 3 -1.934 0.943 -2.699 1.00 1.45 N ATOM 23 CA ASN A 3 -2.609 2.217 -2.922 1.00 71.42 C ATOM 24 C ASN A 3 -1.636 3.382 -2.773 1.00 0.13 C ATOM 25 O ASN A 3 -1.989 4.535 -3.020 1.00 43.34 O ATOM 26 CB ASN A 3 -3.772 2.380 -1.942 1.00 33.13 C ATOM 27 CG ASN A 3 -4.907 1.415 -2.225 1.00 72.22 C ATOM 28 OD1 ASN A 3 -4.680 0.244 -2.529 1.00 63.24 O ATOM 29 ND2 ASN A 3 -6.138 1.904 -2.127 1.00 21.33 N ATOM 0 H ASN A 3 -1.867 0.667 -1.719 1.00 1.45 H new ATOM 0 HA ASN A 3 -2.998 2.220 -3.940 1.00 71.42 H new ATOM 0 HB2 ASN A 3 -3.411 2.224 -0.925 1.00 33.13 H new ATOM 0 HB3 ASN A 3 -4.147 3.402 -1.994 1.00 33.13 H new ATOM 0 HD21 ASN A 3 -6.942 1.302 -2.307 1.00 21.33 H new ATOM 0 HD22 ASN A 3 -6.280 2.881 -1.872 1.00 21.33 H new ATOM 36 N VAL A 4 -0.409 3.073 -2.366 1.00 63.22 N ATOM 37 CA VAL A 4 0.617 4.093 -2.185 1.00 54.52 C ATOM 38 C VAL A 4 1.352 4.371 -3.491 1.00 51.55 C ATOM 39 O VAL A 4 2.105 5.339 -3.599 1.00 32.54 O ATOM 40 CB VAL A 4 1.640 3.677 -1.112 1.00 14.24 C ATOM 41 CG1 VAL A 4 2.574 4.833 -0.787 1.00 53.02 C ATOM 42 CG2 VAL A 4 0.928 3.189 0.141 1.00 73.41 C ATOM 0 H VAL A 4 -0.101 2.124 -2.155 1.00 63.22 H new ATOM 0 HA VAL A 4 0.107 4.999 -1.858 1.00 54.52 H new ATOM 0 HB VAL A 4 2.240 2.856 -1.506 1.00 14.24 H new ATOM 0 HG11 VAL A 4 3.290 4.520 -0.027 1.00 53.02 H new ATOM 0 HG12 VAL A 4 3.109 5.133 -1.688 1.00 53.02 H new ATOM 0 HG13 VAL A 4 1.993 5.676 -0.413 1.00 53.02 H new ATOM 0 HG21 VAL A 4 1.666 2.899 0.889 1.00 73.41 H new ATOM 0 HG22 VAL A 4 0.303 3.988 0.539 1.00 73.41 H new ATOM 0 HG23 VAL A 4 0.305 2.330 -0.106 1.00 73.41 H new ATOM 52 N GLY A 5 1.128 3.516 -4.484 1.00 74.04 N ATOM 53 CA GLY A 5 1.776 3.687 -5.771 1.00 71.24 C ATOM 54 C GLY A 5 0.785 3.937 -6.891 1.00 62.10 C ATOM 55 O GLY A 5 0.970 3.461 -8.012 1.00 22.31 O ATOM 0 H GLY A 5 0.509 2.708 -4.420 1.00 74.04 H new ATOM 0 HA2 GLY A 5 2.474 4.522 -5.715 1.00 71.24 H new ATOM 0 HA3 GLY A 5 2.362 2.797 -6.000 1.00 71.24 H new ATOM 59 N LEU A 6 -0.271 4.684 -6.588 1.00 44.25 N ATOM 60 CA LEU A 6 -1.296 4.996 -7.578 1.00 34.31 C ATOM 61 C LEU A 6 -0.943 6.264 -8.347 1.00 53.54 C ATOM 62 O LEU A 6 -0.515 6.205 -9.500 1.00 34.40 O ATOM 63 CB LEU A 6 -2.656 5.160 -6.897 1.00 53.12 C ATOM 64 CG LEU A 6 -3.636 3.999 -7.066 1.00 74.33 C ATOM 65 CD1 LEU A 6 -4.125 3.918 -8.504 1.00 35.00 C ATOM 66 CD2 LEU A 6 -2.987 2.688 -6.647 1.00 71.34 C ATOM 0 H LEU A 6 -0.440 5.085 -5.665 1.00 44.25 H new ATOM 0 HA LEU A 6 -1.348 4.168 -8.285 1.00 34.31 H new ATOM 0 HB2 LEU A 6 -2.490 5.316 -5.831 1.00 53.12 H new ATOM 0 HB3 LEU A 6 -3.126 6.065 -7.282 1.00 53.12 H new ATOM 0 HG LEU A 6 -4.496 4.178 -6.421 1.00 74.33 H new ATOM 0 HD11 LEU A 6 -4.822 3.086 -8.605 1.00 35.00 H new ATOM 0 HD12 LEU A 6 -4.629 4.847 -8.770 1.00 35.00 H new ATOM 0 HD13 LEU A 6 -3.275 3.763 -9.169 1.00 35.00 H new ATOM 0 HD21 LEU A 6 -3.699 1.873 -6.774 1.00 71.34 H new ATOM 0 HD22 LEU A 6 -2.109 2.503 -7.266 1.00 71.34 H new ATOM 0 HD23 LEU A 6 -2.687 2.748 -5.601 1.00 71.34 H new ATOM 78 N SER A 7 -1.124 7.412 -7.701 1.00 63.11 N ATOM 79 CA SER A 7 -0.826 8.696 -8.325 1.00 63.31 C ATOM 80 C SER A 7 0.677 8.868 -8.522 1.00 63.04 C ATOM 81 O SER A 7 1.163 9.086 -9.633 1.00 15.13 O ATOM 82 CB SER A 7 -1.374 9.841 -7.472 1.00 31.03 C ATOM 83 OG SER A 7 -2.460 10.483 -8.117 1.00 35.32 O ATOM 0 H SER A 7 -1.476 7.479 -6.746 1.00 63.11 H new ATOM 0 HA SER A 7 -1.308 8.718 -9.302 1.00 63.31 H new ATOM 0 HB2 SER A 7 -1.698 9.456 -6.505 1.00 31.03 H new ATOM 0 HB3 SER A 7 -0.583 10.565 -7.278 1.00 31.03 H new ATOM 0 HG SER A 7 -2.793 11.210 -7.551 1.00 35.32 H new ATOM 89 N PRO A 8 1.433 8.768 -7.419 1.00 63.00 N ATOM 90 CA PRO A 8 2.892 8.909 -7.444 1.00 22.24 C ATOM 91 C PRO A 8 3.576 7.736 -8.137 1.00 62.32 C ATOM 92 O PRO A 8 4.792 7.736 -8.325 1.00 50.35 O ATOM 93 CB PRO A 8 3.270 8.947 -5.961 1.00 11.33 C ATOM 94 CG PRO A 8 2.167 8.222 -5.270 1.00 63.40 C ATOM 95 CD PRO A 8 0.922 8.509 -6.062 1.00 42.25 C ATOM 0 HA PRO A 8 3.206 9.791 -8.001 1.00 22.24 H new ATOM 0 HB2 PRO A 8 4.232 8.465 -5.785 1.00 11.33 H new ATOM 0 HB3 PRO A 8 3.357 9.972 -5.601 1.00 11.33 H new ATOM 0 HG2 PRO A 8 2.367 7.151 -5.233 1.00 63.40 H new ATOM 0 HG3 PRO A 8 2.061 8.563 -4.240 1.00 63.40 H new ATOM 0 HD2 PRO A 8 0.232 7.665 -6.047 1.00 42.25 H new ATOM 0 HD3 PRO A 8 0.382 9.369 -5.665 1.00 42.25 H new ATOM 103 N GLY A 9 2.786 6.735 -8.516 1.00 42.51 N ATOM 104 CA GLY A 9 3.334 5.570 -9.185 1.00 40.02 C ATOM 105 C GLY A 9 2.915 5.486 -10.639 1.00 75.34 C ATOM 106 O GLY A 9 3.614 4.893 -11.462 1.00 2.21 O ATOM 0 H GLY A 9 1.777 6.711 -8.371 1.00 42.51 H new ATOM 0 HA2 GLY A 9 4.422 5.598 -9.125 1.00 40.02 H new ATOM 0 HA3 GLY A 9 3.009 4.669 -8.664 1.00 40.02 H new ATOM 110 N LEU A 10 1.769 6.078 -10.958 1.00 71.11 N ATOM 111 CA LEU A 10 1.256 6.066 -12.324 1.00 15.14 C ATOM 112 C LEU A 10 1.979 7.095 -13.186 1.00 63.14 C ATOM 113 O LEU A 10 2.299 6.833 -14.346 1.00 32.21 O ATOM 114 CB LEU A 10 -0.248 6.348 -12.327 1.00 1.24 C ATOM 115 CG LEU A 10 -0.933 6.324 -13.694 1.00 24.24 C ATOM 116 CD1 LEU A 10 -0.750 7.655 -14.406 1.00 21.11 C ATOM 117 CD2 LEU A 10 -0.389 5.184 -14.542 1.00 60.41 C ATOM 0 H LEU A 10 1.178 6.572 -10.290 1.00 71.11 H new ATOM 0 HA LEU A 10 1.435 5.077 -12.745 1.00 15.14 H new ATOM 0 HB2 LEU A 10 -0.736 5.614 -11.685 1.00 1.24 H new ATOM 0 HB3 LEU A 10 -0.415 7.326 -11.877 1.00 1.24 H new ATOM 0 HG LEU A 10 -2.000 6.161 -13.542 1.00 24.24 H new ATOM 0 HD11 LEU A 10 -1.244 7.619 -15.377 1.00 21.11 H new ATOM 0 HD12 LEU A 10 -1.188 8.452 -13.805 1.00 21.11 H new ATOM 0 HD13 LEU A 10 0.313 7.849 -14.547 1.00 21.11 H new ATOM 0 HD21 LEU A 10 -0.887 5.182 -15.511 1.00 60.41 H new ATOM 0 HD22 LEU A 10 0.683 5.317 -14.686 1.00 60.41 H new ATOM 0 HD23 LEU A 10 -0.573 4.235 -14.037 1.00 60.41 H new ATOM 129 N SER A 11 2.237 8.266 -12.612 1.00 34.52 N ATOM 130 CA SER A 11 2.922 9.335 -13.329 1.00 35.23 C ATOM 131 C SER A 11 4.427 9.090 -13.360 1.00 2.33 C ATOM 132 O SER A 11 5.143 9.652 -14.190 1.00 30.12 O ATOM 133 CB SER A 11 2.626 10.686 -12.675 1.00 42.34 C ATOM 134 OG SER A 11 2.899 11.754 -13.567 1.00 34.15 O ATOM 0 H SER A 11 1.982 8.498 -11.652 1.00 34.52 H new ATOM 0 HA SER A 11 2.553 9.347 -14.355 1.00 35.23 H new ATOM 0 HB2 SER A 11 1.581 10.723 -12.366 1.00 42.34 H new ATOM 0 HB3 SER A 11 3.229 10.797 -11.774 1.00 42.34 H new ATOM 0 HG SER A 11 2.701 12.607 -13.127 1.00 34.15 H new ATOM 140 N THR A 12 4.902 8.247 -12.448 1.00 45.22 N ATOM 141 CA THR A 12 6.322 7.928 -12.369 1.00 3.11 C ATOM 142 C THR A 12 6.679 6.775 -13.299 1.00 64.25 C ATOM 143 O THR A 12 7.835 6.617 -13.692 1.00 30.50 O ATOM 144 CB THR A 12 6.736 7.560 -10.932 1.00 10.05 C ATOM 145 OG1 THR A 12 6.492 8.665 -10.054 1.00 23.45 O ATOM 146 CG2 THR A 12 8.206 7.174 -10.874 1.00 4.45 C ATOM 0 H THR A 12 4.324 7.773 -11.754 1.00 45.22 H new ATOM 0 HA THR A 12 6.864 8.822 -12.678 1.00 3.11 H new ATOM 0 HB THR A 12 6.140 6.705 -10.613 1.00 10.05 H new ATOM 0 HG1 THR A 12 6.155 8.333 -9.196 1.00 23.45 H new ATOM 0 HG21 THR A 12 8.475 6.918 -9.849 1.00 4.45 H new ATOM 0 HG22 THR A 12 8.382 6.314 -11.521 1.00 4.45 H new ATOM 0 HG23 THR A 12 8.816 8.012 -11.211 1.00 4.45 H new ATOM 154 N ALA A 13 5.680 5.972 -13.650 1.00 30.24 N ATOM 155 CA ALA A 13 5.889 4.834 -14.537 1.00 12.33 C ATOM 156 C ALA A 13 5.646 5.221 -15.992 1.00 0.03 C ATOM 157 O ALA A 13 6.321 4.729 -16.897 1.00 24.13 O ATOM 158 CB ALA A 13 4.982 3.680 -14.137 1.00 60.21 C ATOM 0 H ALA A 13 4.717 6.089 -13.333 1.00 30.24 H new ATOM 0 HA ALA A 13 6.927 4.516 -14.441 1.00 12.33 H new ATOM 0 HB1 ALA A 13 5.148 2.837 -14.808 1.00 60.21 H new ATOM 0 HB2 ALA A 13 5.206 3.379 -13.114 1.00 60.21 H new ATOM 0 HB3 ALA A 13 3.941 3.996 -14.203 1.00 60.21 H new ATOM 164 N LEU A 14 4.678 6.104 -16.211 1.00 30.05 N ATOM 165 CA LEU A 14 4.345 6.557 -17.557 1.00 22.42 C ATOM 166 C LEU A 14 5.383 7.551 -18.069 1.00 74.40 C ATOM 167 O LEU A 14 5.409 7.882 -19.255 1.00 22.01 O ATOM 168 CB LEU A 14 2.957 7.198 -17.572 1.00 34.01 C ATOM 169 CG LEU A 14 1.874 6.437 -18.338 1.00 61.02 C ATOM 170 CD1 LEU A 14 2.234 6.337 -19.812 1.00 71.04 C ATOM 171 CD2 LEU A 14 1.672 5.052 -17.741 1.00 61.24 C ATOM 0 H LEU A 14 4.110 6.521 -15.474 1.00 30.05 H new ATOM 0 HA LEU A 14 4.344 5.689 -18.216 1.00 22.42 H new ATOM 0 HB2 LEU A 14 2.625 7.323 -16.541 1.00 34.01 H new ATOM 0 HB3 LEU A 14 3.044 8.196 -18.002 1.00 34.01 H new ATOM 0 HG LEU A 14 0.938 6.988 -18.250 1.00 61.02 H new ATOM 0 HD11 LEU A 14 1.452 5.792 -20.341 1.00 71.04 H new ATOM 0 HD12 LEU A 14 2.327 7.338 -20.233 1.00 71.04 H new ATOM 0 HD13 LEU A 14 3.181 5.808 -19.920 1.00 71.04 H new ATOM 0 HD21 LEU A 14 0.898 4.525 -18.299 1.00 61.24 H new ATOM 0 HD22 LEU A 14 2.605 4.492 -17.798 1.00 61.24 H new ATOM 0 HD23 LEU A 14 1.368 5.146 -16.698 1.00 61.24 H new ATOM 183 N THR A 15 6.238 8.023 -17.168 1.00 23.54 N ATOM 184 CA THR A 15 7.279 8.978 -17.528 1.00 34.42 C ATOM 185 C THR A 15 8.617 8.279 -17.741 1.00 34.13 C ATOM 186 O THR A 15 9.402 8.670 -18.603 1.00 72.13 O ATOM 187 CB THR A 15 7.445 10.062 -16.446 1.00 72.33 C ATOM 188 OG1 THR A 15 6.223 10.792 -16.292 1.00 75.44 O ATOM 189 CG2 THR A 15 8.571 11.019 -16.808 1.00 33.42 C ATOM 0 H THR A 15 6.230 7.759 -16.183 1.00 23.54 H new ATOM 0 HA THR A 15 6.967 9.450 -18.460 1.00 34.42 H new ATOM 0 HB THR A 15 7.695 9.571 -15.506 1.00 72.33 H new ATOM 0 HG1 THR A 15 5.630 10.312 -15.677 1.00 75.44 H new ATOM 0 HG21 THR A 15 8.670 11.776 -16.030 1.00 33.42 H new ATOM 0 HG22 THR A 15 9.505 10.465 -16.896 1.00 33.42 H new ATOM 0 HG23 THR A 15 8.346 11.503 -17.758 1.00 33.42 H new ATOM 197 N GLY A 16 8.870 7.241 -16.949 1.00 2.45 N ATOM 198 CA GLY A 16 10.115 6.504 -17.067 1.00 54.31 C ATOM 199 C GLY A 16 9.936 5.174 -17.772 1.00 13.31 C ATOM 200 O GLY A 16 10.912 4.487 -18.074 1.00 13.22 O ATOM 0 H GLY A 16 8.235 6.898 -16.228 1.00 2.45 H new ATOM 0 HA2 GLY A 16 10.840 7.107 -17.614 1.00 54.31 H new ATOM 0 HA3 GLY A 16 10.528 6.332 -16.073 1.00 54.31 H new ATOM 204 N PHE A 17 8.685 4.809 -18.034 1.00 22.43 N ATOM 205 CA PHE A 17 8.381 3.550 -18.705 1.00 43.30 C ATOM 206 C PHE A 17 9.514 3.148 -19.644 1.00 62.45 C ATOM 207 O PHE A 17 10.047 2.041 -19.556 1.00 30.23 O ATOM 208 CB PHE A 17 7.072 3.669 -19.488 1.00 61.30 C ATOM 209 CG PHE A 17 7.109 4.718 -20.562 1.00 71.12 C ATOM 210 CD1 PHE A 17 7.332 6.048 -20.243 1.00 21.40 C ATOM 211 CD2 PHE A 17 6.920 4.375 -21.891 1.00 73.52 C ATOM 212 CE1 PHE A 17 7.367 7.016 -21.229 1.00 70.41 C ATOM 213 CE2 PHE A 17 6.954 5.338 -22.881 1.00 71.05 C ATOM 214 CZ PHE A 17 7.177 6.660 -22.550 1.00 15.20 C ATOM 0 H PHE A 17 7.866 5.367 -17.792 1.00 22.43 H new ATOM 0 HA PHE A 17 8.272 2.777 -17.944 1.00 43.30 H new ATOM 0 HB2 PHE A 17 6.840 2.705 -19.941 1.00 61.30 H new ATOM 0 HB3 PHE A 17 6.263 3.899 -18.795 1.00 61.30 H new ATOM 0 HD1 PHE A 17 7.480 6.332 -19.211 1.00 21.40 H new ATOM 0 HD2 PHE A 17 6.744 3.343 -22.156 1.00 73.52 H new ATOM 0 HE1 PHE A 17 7.543 8.049 -20.967 1.00 70.41 H new ATOM 0 HE2 PHE A 17 6.806 5.057 -23.913 1.00 71.05 H new ATOM 0 HZ PHE A 17 7.203 7.414 -23.323 1.00 15.20 H new ATOM 224 N THR A 18 9.878 4.054 -20.546 1.00 40.32 N ATOM 225 CA THR A 18 10.946 3.795 -21.504 1.00 34.54 C ATOM 226 C THR A 18 12.121 4.741 -21.287 1.00 31.22 C ATOM 227 O THR A 18 13.215 4.517 -21.806 1.00 3.12 O ATOM 228 CB THR A 18 10.447 3.938 -22.954 1.00 33.31 C ATOM 229 OG1 THR A 18 9.244 3.182 -23.135 1.00 12.30 O ATOM 230 CG2 THR A 18 11.504 3.462 -23.939 1.00 74.12 C ATOM 0 H THR A 18 9.448 4.975 -20.633 1.00 40.32 H new ATOM 0 HA THR A 18 11.275 2.769 -21.340 1.00 34.54 H new ATOM 0 HB THR A 18 10.245 4.992 -23.143 1.00 33.31 H new ATOM 0 HG1 THR A 18 8.470 3.779 -23.069 1.00 12.30 H new ATOM 0 HG21 THR A 18 11.129 3.572 -24.957 1.00 74.12 H new ATOM 0 HG22 THR A 18 12.408 4.058 -23.819 1.00 74.12 H new ATOM 0 HG23 THR A 18 11.733 2.413 -23.749 1.00 74.12 H new ATOM 238 N LEU A 19 11.889 5.798 -20.517 1.00 14.21 N ATOM 239 CA LEU A 19 12.929 6.779 -20.230 1.00 45.43 C ATOM 240 C LEU A 19 13.825 6.306 -19.090 1.00 64.43 C ATOM 241 O LEU A 19 14.909 6.848 -18.872 1.00 32.13 O ATOM 242 CB LEU A 19 12.302 8.128 -19.874 1.00 41.33 C ATOM 243 CG LEU A 19 11.999 9.058 -21.049 1.00 54.44 C ATOM 244 CD1 LEU A 19 13.258 9.322 -21.860 1.00 53.24 C ATOM 245 CD2 LEU A 19 10.909 8.466 -21.931 1.00 14.03 C ATOM 0 H LEU A 19 10.989 5.998 -20.080 1.00 14.21 H new ATOM 0 HA LEU A 19 13.541 6.894 -21.125 1.00 45.43 H new ATOM 0 HB2 LEU A 19 11.373 7.943 -19.334 1.00 41.33 H new ATOM 0 HB3 LEU A 19 12.971 8.648 -19.188 1.00 41.33 H new ATOM 0 HG LEU A 19 11.641 10.008 -20.652 1.00 54.44 H new ATOM 0 HD11 LEU A 19 13.022 9.986 -22.692 1.00 53.24 H new ATOM 0 HD12 LEU A 19 14.009 9.790 -21.224 1.00 53.24 H new ATOM 0 HD13 LEU A 19 13.646 8.380 -22.247 1.00 53.24 H new ATOM 0 HD21 LEU A 19 10.707 9.142 -22.762 1.00 14.03 H new ATOM 0 HD22 LEU A 19 11.238 7.502 -22.319 1.00 14.03 H new ATOM 0 HD23 LEU A 19 10.000 8.330 -21.345 1.00 14.03 H new ATOM 257 N VAL A 20 13.367 5.289 -18.367 1.00 73.34 N ATOM 258 CA VAL A 20 14.128 4.739 -17.252 1.00 11.21 C ATOM 259 C VAL A 20 15.284 3.878 -17.747 1.00 5.21 C ATOM 260 O VAL A 20 16.445 4.094 -17.398 1.00 23.10 O ATOM 261 CB VAL A 20 13.234 3.895 -16.324 1.00 71.45 C ATOM 262 CG1 VAL A 20 14.081 2.976 -15.458 1.00 21.43 C ATOM 263 CG2 VAL A 20 12.358 4.794 -15.465 1.00 45.21 C ATOM 0 H VAL A 20 12.472 4.829 -18.534 1.00 73.34 H new ATOM 0 HA VAL A 20 14.524 5.586 -16.691 1.00 11.21 H new ATOM 0 HB VAL A 20 12.583 3.275 -16.941 1.00 71.45 H new ATOM 0 HG11 VAL A 20 13.432 2.388 -14.809 1.00 21.43 H new ATOM 0 HG12 VAL A 20 14.660 2.307 -16.095 1.00 21.43 H new ATOM 0 HG13 VAL A 20 14.759 3.573 -14.848 1.00 21.43 H new ATOM 0 HG21 VAL A 20 11.733 4.181 -14.816 1.00 45.21 H new ATOM 0 HG22 VAL A 20 12.988 5.442 -14.856 1.00 45.21 H new ATOM 0 HG23 VAL A 20 11.724 5.405 -16.107 1.00 45.21 H new ATOM 273 N PRO A 21 14.963 2.878 -18.581 1.00 11.02 N ATOM 274 CA PRO A 21 15.962 1.964 -19.143 1.00 53.22 C ATOM 275 C PRO A 21 16.868 2.651 -20.159 1.00 64.51 C ATOM 276 O PRO A 21 17.971 2.180 -20.439 1.00 42.44 O ATOM 277 CB PRO A 21 15.113 0.888 -19.825 1.00 65.30 C ATOM 278 CG PRO A 21 13.825 1.565 -20.142 1.00 31.04 C ATOM 279 CD PRO A 21 13.600 2.563 -19.039 1.00 74.43 C ATOM 0 HA PRO A 21 16.635 1.575 -18.379 1.00 53.22 H new ATOM 0 HB2 PRO A 21 15.597 0.515 -20.728 1.00 65.30 H new ATOM 0 HB3 PRO A 21 14.959 0.031 -19.169 1.00 65.30 H new ATOM 0 HG2 PRO A 21 13.872 2.060 -21.112 1.00 31.04 H new ATOM 0 HG3 PRO A 21 13.007 0.846 -20.190 1.00 31.04 H new ATOM 0 HD2 PRO A 21 13.082 3.451 -19.400 1.00 74.43 H new ATOM 0 HD3 PRO A 21 12.993 2.145 -18.236 1.00 74.43 H new ATOM 287 N VAL A 22 16.397 3.766 -20.708 1.00 21.31 N ATOM 288 CA VAL A 22 17.166 4.518 -21.692 1.00 24.01 C ATOM 289 C VAL A 22 17.867 5.709 -21.048 1.00 12.11 C ATOM 290 O VAL A 22 18.730 6.338 -21.659 1.00 1.12 O ATOM 291 CB VAL A 22 16.270 5.022 -22.839 1.00 24.21 C ATOM 292 CG1 VAL A 22 17.105 5.723 -23.900 1.00 72.20 C ATOM 293 CG2 VAL A 22 15.482 3.870 -23.444 1.00 12.13 C ATOM 0 H VAL A 22 15.486 4.169 -20.488 1.00 21.31 H new ATOM 0 HA VAL A 22 17.913 3.836 -22.098 1.00 24.01 H new ATOM 0 HB VAL A 22 15.561 5.744 -22.433 1.00 24.21 H new ATOM 0 HG11 VAL A 22 16.455 6.072 -24.702 1.00 72.20 H new ATOM 0 HG12 VAL A 22 17.620 6.574 -23.454 1.00 72.20 H new ATOM 0 HG13 VAL A 22 17.839 5.026 -24.305 1.00 72.20 H new ATOM 0 HG21 VAL A 22 14.854 4.244 -24.253 1.00 12.13 H new ATOM 0 HG22 VAL A 22 16.172 3.123 -23.836 1.00 12.13 H new ATOM 0 HG23 VAL A 22 14.854 3.416 -22.677 1.00 12.13 H new ATOM 303 N GLU A 23 17.489 6.013 -19.810 1.00 72.31 N ATOM 304 CA GLU A 23 18.081 7.129 -19.083 1.00 43.54 C ATOM 305 C GLU A 23 19.593 6.962 -18.966 1.00 65.55 C ATOM 306 O GLU A 23 20.321 7.930 -18.745 1.00 30.32 O ATOM 307 CB GLU A 23 17.461 7.246 -17.690 1.00 12.54 C ATOM 308 CG GLU A 23 18.480 7.478 -16.587 1.00 43.50 C ATOM 309 CD GLU A 23 17.834 7.739 -15.240 1.00 61.22 C ATOM 310 OE1 GLU A 23 16.589 7.685 -15.160 1.00 71.31 O ATOM 311 OE2 GLU A 23 18.573 7.997 -14.267 1.00 74.11 O ATOM 0 H GLU A 23 16.776 5.502 -19.290 1.00 72.31 H new ATOM 0 HA GLU A 23 17.876 8.042 -19.642 1.00 43.54 H new ATOM 0 HB2 GLU A 23 16.744 8.067 -17.689 1.00 12.54 H new ATOM 0 HB3 GLU A 23 16.903 6.335 -17.472 1.00 12.54 H new ATOM 0 HG2 GLU A 23 19.131 6.607 -16.511 1.00 43.50 H new ATOM 0 HG3 GLU A 23 19.111 8.326 -16.853 1.00 43.50 H new ATOM 318 N ASP A 24 20.059 5.726 -19.116 1.00 52.45 N ATOM 319 CA ASP A 24 21.484 5.430 -19.028 1.00 40.35 C ATOM 320 C ASP A 24 22.211 5.877 -20.293 1.00 71.43 C ATOM 321 O ASP A 24 23.439 5.818 -20.370 1.00 35.21 O ATOM 322 CB ASP A 24 21.703 3.934 -18.801 1.00 34.31 C ATOM 323 CG ASP A 24 21.225 3.480 -17.436 1.00 32.14 C ATOM 324 OD1 ASP A 24 20.888 4.350 -16.605 1.00 75.22 O ATOM 325 OD2 ASP A 24 21.187 2.255 -17.198 1.00 23.34 O ATOM 0 H ASP A 24 19.470 4.913 -19.299 1.00 52.45 H new ATOM 0 HA ASP A 24 21.893 5.981 -18.181 1.00 40.35 H new ATOM 0 HB2 ASP A 24 21.177 3.372 -19.573 1.00 34.31 H new ATOM 0 HB3 ASP A 24 22.763 3.705 -18.906 1.00 34.31 H new ATOM 330 N HIS A 25 21.445 6.322 -21.284 1.00 72.11 N ATOM 331 CA HIS A 25 22.016 6.778 -22.546 1.00 71.24 C ATOM 332 C HIS A 25 22.135 8.299 -22.571 1.00 75.32 C ATOM 333 O HIS A 25 22.542 8.915 -21.586 1.00 65.01 O ATOM 334 CB HIS A 25 21.159 6.302 -23.720 1.00 14.33 C ATOM 335 CG HIS A 25 21.831 6.448 -25.050 1.00 74.33 C ATOM 336 ND1 HIS A 25 21.342 5.878 -26.207 1.00 33.43 N ATOM 337 CD2 HIS A 25 22.960 7.105 -25.405 1.00 15.02 C ATOM 338 CE1 HIS A 25 22.142 6.176 -27.215 1.00 14.54 C ATOM 339 NE2 HIS A 25 23.131 6.921 -26.755 1.00 20.02 N ATOM 0 H HIS A 25 20.428 6.376 -21.237 1.00 72.11 H new ATOM 0 HA HIS A 25 23.015 6.352 -22.639 1.00 71.24 H new ATOM 0 HB2 HIS A 25 20.898 5.255 -23.567 1.00 14.33 H new ATOM 0 HB3 HIS A 25 20.226 6.865 -23.730 1.00 14.33 H new ATOM 0 HD2 HIS A 25 23.606 7.669 -24.749 1.00 15.02 H new ATOM 0 HE1 HIS A 25 22.010 5.864 -28.240 1.00 14.54 H new ATOM 0 HE2 HIS A 25 23.897 7.298 -27.312 1.00 20.02 H new TER 347 HIS A 25