USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 hydrogens (22 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 NoAdj-H: A 8 MK8 HNA : A 8 MK8 N : A 7 GLU C :(H bumps) USER MOD NoAdj-H: A 8 MK8 HN : A 8 MK8 N : A 7 GLU C :(H bumps) USER MOD NoAdj-H: A 12 MK8 HNA : A 12 MK8 N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 MK8 HN : A 12 MK8 N : A 11 ARG C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.184 X(o=-0.18,f=-0.18) USER MOD Single : A 1 ASN N :NH3+ -146:sc= 0.0141 (180deg=-0.388) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 83:sc= 1.17 USER MOD Single : A 16 MET CE :methyl -173:sc= 0 (180deg=-0.0821) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= -3.12! (180deg=-3.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 0.098 -0.659 -1.698 1.00 33.34 N ATOM 2 CA ASN A 1 1.444 -0.100 -1.708 1.00 44.54 C ATOM 3 C ASN A 1 1.418 1.373 -2.105 1.00 1.15 C ATOM 4 O ASN A 1 0.389 1.892 -2.538 1.00 22.41 O ATOM 5 CB ASN A 1 2.337 -0.883 -2.672 1.00 22.43 C ATOM 6 CG ASN A 1 2.190 -2.384 -2.507 1.00 61.13 C ATOM 7 OD1 ASN A 1 1.581 -3.054 -3.340 1.00 52.01 O ATOM 8 ND2 ASN A 1 2.749 -2.917 -1.427 1.00 32.34 N ATOM 0 H1 ASN A 1 0.024 -1.372 -0.944 1.00 33.34 H new ATOM 0 H2 ASN A 1 -0.592 0.100 -1.526 1.00 33.34 H new ATOM 0 H3 ASN A 1 -0.100 -1.105 -2.617 1.00 33.34 H new ATOM 0 HA ASN A 1 1.851 -0.180 -0.700 1.00 44.54 H new ATOM 0 HB2 ASN A 1 2.090 -0.607 -3.697 1.00 22.43 H new ATOM 0 HB3 ASN A 1 3.377 -0.602 -2.508 1.00 22.43 H new ATOM 0 HD21 ASN A 1 2.683 -3.921 -1.261 1.00 32.34 H new ATOM 0 HD22 ASN A 1 3.245 -2.322 -0.763 1.00 32.34 H new ATOM 15 N SER A 2 2.557 2.041 -1.953 1.00 23.20 N ATOM 16 CA SER A 2 2.664 3.456 -2.293 1.00 22.22 C ATOM 17 C SER A 2 3.124 3.634 -3.737 1.00 14.23 C ATOM 18 O SER A 2 2.400 4.181 -4.567 1.00 21.12 O ATOM 19 CB SER A 2 3.639 4.157 -1.345 1.00 22.14 C ATOM 20 OG SER A 2 3.295 5.521 -1.177 1.00 62.13 O ATOM 0 H SER A 2 3.418 1.626 -1.597 1.00 23.20 H new ATOM 0 HA SER A 2 1.677 3.906 -2.186 1.00 22.22 H new ATOM 0 HB2 SER A 2 3.634 3.656 -0.377 1.00 22.14 H new ATOM 0 HB3 SER A 2 4.653 4.080 -1.739 1.00 22.14 H new ATOM 0 HG SER A 2 3.932 5.946 -0.566 1.00 62.13 H new ATOM 26 N GLY A 3 4.335 3.168 -4.028 1.00 42.12 N ATOM 27 CA GLY A 3 4.872 3.286 -5.371 1.00 33.22 C ATOM 28 C GLY A 3 6.048 4.240 -5.444 1.00 65.24 C ATOM 29 O GLY A 3 6.125 5.074 -6.347 1.00 10.54 O ATOM 0 H GLY A 3 4.953 2.711 -3.358 1.00 42.12 H new ATOM 0 HA2 GLY A 3 5.184 2.302 -5.722 1.00 33.22 H new ATOM 0 HA3 GLY A 3 4.087 3.630 -6.044 1.00 33.22 H new ATOM 33 N LEU A 4 6.965 4.119 -4.490 1.00 32.45 N ATOM 34 CA LEU A 4 8.143 4.979 -4.449 1.00 32.11 C ATOM 35 C LEU A 4 9.332 4.306 -5.126 1.00 74.23 C ATOM 36 O LEU A 4 9.920 4.854 -6.058 1.00 0.14 O ATOM 37 CB LEU A 4 8.494 5.326 -3.001 1.00 43.21 C ATOM 38 CG LEU A 4 8.904 6.776 -2.739 1.00 63.14 C ATOM 39 CD1 LEU A 4 7.676 7.667 -2.633 1.00 73.11 C ATOM 40 CD2 LEU A 4 9.745 6.872 -1.474 1.00 62.31 C ATOM 0 H LEU A 4 6.916 3.435 -3.735 1.00 32.45 H new ATOM 0 HA LEU A 4 7.913 5.897 -4.990 1.00 32.11 H new ATOM 0 HB2 LEU A 4 7.633 5.094 -2.374 1.00 43.21 H new ATOM 0 HB3 LEU A 4 9.307 4.676 -2.679 1.00 43.21 H new ATOM 0 HG LEU A 4 9.506 7.121 -3.579 1.00 63.14 H new ATOM 0 HD11 LEU A 4 7.987 8.695 -2.446 1.00 73.11 H new ATOM 0 HD12 LEU A 4 7.112 7.622 -3.565 1.00 73.11 H new ATOM 0 HD13 LEU A 4 7.047 7.324 -1.812 1.00 73.11 H new ATOM 0 HD21 LEU A 4 10.028 7.911 -1.303 1.00 62.31 H new ATOM 0 HD22 LEU A 4 9.167 6.509 -0.624 1.00 62.31 H new ATOM 0 HD23 LEU A 4 10.643 6.265 -1.587 1.00 62.31 H new ATOM 52 N SER A 5 9.680 3.114 -4.652 1.00 50.53 N ATOM 53 CA SER A 5 10.801 2.367 -5.210 1.00 51.42 C ATOM 54 C SER A 5 10.523 1.973 -6.658 1.00 11.04 C ATOM 55 O SER A 5 11.398 2.071 -7.519 1.00 35.33 O ATOM 56 CB SER A 5 11.075 1.116 -4.373 1.00 4.40 C ATOM 57 OG SER A 5 11.541 0.051 -5.184 1.00 13.14 O ATOM 0 H SER A 5 9.202 2.645 -3.883 1.00 50.53 H new ATOM 0 HA SER A 5 11.681 3.010 -5.188 1.00 51.42 H new ATOM 0 HB2 SER A 5 11.815 1.343 -3.605 1.00 4.40 H new ATOM 0 HB3 SER A 5 10.164 0.813 -3.858 1.00 4.40 H new ATOM 0 HG SER A 5 11.710 -0.736 -4.625 1.00 13.14 H new ATOM 63 N PHE A 6 9.299 1.525 -6.919 1.00 64.01 N ATOM 64 CA PHE A 6 8.905 1.115 -8.261 1.00 61.33 C ATOM 65 C PHE A 6 8.821 2.319 -9.195 1.00 3.20 C ATOM 66 O PHE A 6 8.898 2.177 -10.415 1.00 41.31 O ATOM 67 CB PHE A 6 7.558 0.391 -8.221 1.00 12.41 C ATOM 68 CG PHE A 6 7.631 -0.979 -7.609 1.00 10.04 C ATOM 69 CD1 PHE A 6 8.222 -2.028 -8.294 1.00 13.04 C ATOM 70 CD2 PHE A 6 7.110 -1.217 -6.347 1.00 50.42 C ATOM 71 CE1 PHE A 6 8.290 -3.289 -7.733 1.00 33.34 C ATOM 72 CE2 PHE A 6 7.176 -2.476 -5.781 1.00 0.33 C ATOM 73 CZ PHE A 6 7.768 -3.513 -6.474 1.00 74.13 C ATOM 0 H PHE A 6 8.563 1.437 -6.218 1.00 64.01 H new ATOM 0 HA PHE A 6 9.665 0.433 -8.643 1.00 61.33 H new ATOM 0 HB2 PHE A 6 6.847 0.995 -7.657 1.00 12.41 H new ATOM 0 HB3 PHE A 6 7.170 0.306 -9.236 1.00 12.41 H new ATOM 0 HD1 PHE A 6 8.634 -1.858 -9.278 1.00 13.04 H new ATOM 0 HD2 PHE A 6 6.647 -0.409 -5.800 1.00 50.42 H new ATOM 0 HE1 PHE A 6 8.751 -4.099 -8.279 1.00 33.34 H new ATOM 0 HE2 PHE A 6 6.765 -2.649 -4.797 1.00 0.33 H new ATOM 0 HZ PHE A 6 7.823 -4.497 -6.033 1.00 74.13 H new ATOM 83 N GLU A 7 8.660 3.503 -8.612 1.00 45.15 N ATOM 84 CA GLU A 7 8.564 4.731 -9.392 1.00 5.35 C ATOM 85 C GLU A 7 9.949 5.241 -9.777 1.00 32.24 C ATOM 86 O GLU A 7 10.084 5.900 -10.807 1.00 42.33 O ATOM 87 CB GLU A 7 7.814 5.805 -8.602 1.00 32.53 C ATOM 88 CG GLU A 7 7.859 7.180 -9.249 1.00 61.23 C ATOM 89 CD GLU A 7 6.551 7.933 -9.110 1.00 32.34 C ATOM 90 OE1 GLU A 7 5.571 7.547 -9.782 1.00 45.43 O ATOM 91 OE2 GLU A 7 6.506 8.908 -8.332 1.00 61.44 O1- ATOM 0 H GLU A 7 8.593 3.637 -7.603 1.00 45.15 H new ATOM 0 HA GLU A 7 8.011 4.509 -10.305 1.00 5.35 H new ATOM 0 HB2 GLU A 7 6.774 5.500 -8.488 1.00 32.53 H new ATOM 0 HB3 GLU A 7 8.239 5.870 -7.600 1.00 32.53 H new ATOM 0 HG2 GLU A 7 8.660 7.764 -8.796 1.00 61.23 H new ATOM 0 HG3 GLU A 7 8.101 7.072 -10.306 1.00 61.23 H new HETATM 98 C MK8 A 8 12.980 4.279 -10.103 1.00 11.44 C HETATM 99 N MK8 A 8 10.937 4.929 -8.951 1.00 62.22 N HETATM 100 O MK8 A 8 14.054 4.310 -10.705 1.00 24.53 O HETATM 101 CA MK8 A 8 12.388 5.406 -9.259 1.00 30.32 C HETATM 102 CB MK8 A 8 13.216 5.651 -7.968 1.00 20.34 C HETATM 103 CD MK8 A 8 14.572 7.735 -7.218 1.00 10.42 C HETATM 104 CE MK8 A 8 15.299 7.965 -8.549 1.00 24.32 C HETATM 105 CG MK8 A 8 13.194 7.126 -7.494 1.00 30.31 C HETATM 106 CB1 MK8 A 8 12.376 6.687 -10.113 1.00 43.03 C HETATM 0 HB1B MK8 A 8 13.395 6.936 -10.410 1.00 43.03 H new HETATM 0 HB1A MK8 A 8 11.768 6.525 -11.003 1.00 43.03 H new HETATM 0 HGA MK8 A 8 12.692 7.728 -8.251 1.00 30.31 H new HETATM 0 HG MK8 A 8 12.595 7.192 -6.586 1.00 30.31 H new HETATM 0 HEB MK8 A 8 15.417 7.014 -9.068 1.00 24.32 H new HETATM 0 HEA MK8 A 8 14.716 8.646 -9.169 1.00 24.32 H new HETATM 0 HE MK8 A 8 16.281 8.399 -8.357 1.00 24.32 H new HETATM 0 HDA MK8 A 8 15.156 7.070 -6.582 1.00 10.42 H new HETATM 0 HD MK8 A 8 14.465 8.677 -6.681 1.00 10.42 H new HETATM 0 HBA MK8 A 8 12.830 5.015 -7.171 1.00 20.34 H new HETATM 0 HB1 MK8 A 8 11.957 7.508 -9.531 1.00 43.03 H new HETATM 0 HB MK8 A 8 14.248 5.349 -8.145 1.00 20.34 H new ATOM 118 N LEU A 9 12.175 3.222 -10.114 1.00 41.22 N ATOM 119 CA LEU A 9 12.515 2.010 -10.851 1.00 33.02 C ATOM 120 C LEU A 9 12.048 2.105 -12.300 1.00 64.03 C ATOM 121 O LEU A 9 12.318 1.218 -13.110 1.00 4.54 O ATOM 122 CB LEU A 9 11.885 0.788 -10.180 1.00 73.34 C ATOM 123 CG LEU A 9 12.186 -0.563 -10.828 1.00 72.30 C ATOM 124 CD1 LEU A 9 12.791 -1.520 -9.812 1.00 3.40 C ATOM 125 CD2 LEU A 9 10.924 -1.157 -11.436 1.00 22.44 C ATOM 0 H LEU A 9 11.283 3.180 -9.621 1.00 41.22 H new ATOM 0 HA LEU A 9 13.600 1.902 -10.844 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.221 0.754 -9.144 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.804 0.926 -10.160 1.00 73.34 H new ATOM 0 HG LEU A 9 12.911 -0.407 -11.627 1.00 72.30 H new ATOM 0 HD11 LEU A 9 12.999 -2.476 -10.292 1.00 3.40 H new ATOM 0 HD12 LEU A 9 13.719 -1.100 -9.424 1.00 3.40 H new ATOM 0 HD13 LEU A 9 12.090 -1.670 -8.991 1.00 3.40 H new ATOM 0 HD21 LEU A 9 11.158 -2.119 -11.893 1.00 22.44 H new ATOM 0 HD22 LEU A 9 10.176 -1.298 -10.656 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.533 -0.480 -12.196 1.00 22.44 H new ATOM 137 N TYR A 10 11.347 3.187 -12.621 1.00 22.31 N ATOM 138 CA TYR A 10 10.843 3.399 -13.972 1.00 55.32 C ATOM 139 C TYR A 10 11.252 4.771 -14.498 1.00 11.10 C ATOM 140 O TYR A 10 11.191 5.031 -15.700 1.00 52.53 O ATOM 141 CB TYR A 10 9.319 3.264 -13.997 1.00 43.31 C ATOM 142 CG TYR A 10 8.821 2.205 -14.954 1.00 12.41 C ATOM 143 CD1 TYR A 10 8.722 2.462 -16.316 1.00 64.43 C ATOM 144 CD2 TYR A 10 8.447 0.947 -14.496 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.266 1.498 -17.194 1.00 12.11 C ATOM 146 CE2 TYR A 10 7.992 -0.024 -15.367 1.00 2.40 C ATOM 147 CZ TYR A 10 7.903 0.256 -16.714 1.00 55.12 C ATOM 148 OH TYR A 10 7.448 -0.708 -17.585 1.00 62.03 O ATOM 0 H TYR A 10 11.115 3.931 -11.963 1.00 22.31 H new ATOM 0 HA TYR A 10 11.280 2.638 -14.619 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.967 3.029 -12.993 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.882 4.224 -14.271 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.007 3.433 -16.695 1.00 64.43 H new ATOM 0 HD2 TYR A 10 8.513 0.725 -13.441 1.00 30.34 H new ATOM 0 HE1 TYR A 10 8.194 1.715 -18.250 1.00 12.11 H new ATOM 0 HE2 TYR A 10 7.708 -0.997 -14.995 1.00 2.40 H new ATOM 0 HH TYR A 10 7.236 -1.525 -17.087 1.00 62.03 H new ATOM 158 N ARG A 11 11.669 5.646 -13.589 1.00 51.14 N ATOM 159 CA ARG A 11 12.089 6.992 -13.959 1.00 2.03 C ATOM 160 C ARG A 11 13.606 7.129 -13.882 1.00 11.24 C ATOM 161 O ARG A 11 14.190 7.835 -14.704 1.00 52.32 O ATOM 162 CB ARG A 11 11.425 8.025 -13.047 1.00 12.05 C ATOM 163 CG ARG A 11 10.705 9.131 -13.801 1.00 70.22 C ATOM 164 CD ARG A 11 9.247 8.778 -14.049 1.00 35.12 C ATOM 165 NE ARG A 11 8.816 9.147 -15.394 1.00 62.10 N ATOM 166 CZ ARG A 11 7.559 9.057 -15.814 1.00 1.24 C ATOM 167 NH1 ARG A 11 6.614 8.614 -14.996 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 7.244 9.412 -17.053 1.00 52.13 N ATOM 0 H ARG A 11 11.725 5.447 -12.590 1.00 51.14 H new ATOM 0 HA ARG A 11 11.778 7.173 -14.988 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.713 7.518 -12.396 1.00 12.05 H new ATOM 0 HB3 ARG A 11 12.184 8.470 -12.404 1.00 12.05 H new ATOM 0 HG2 ARG A 11 10.764 10.059 -13.232 1.00 70.22 H new ATOM 0 HG3 ARG A 11 11.205 9.309 -14.753 1.00 70.22 H new ATOM 0 HD2 ARG A 11 9.103 7.707 -13.903 1.00 35.12 H new ATOM 0 HD3 ARG A 11 8.621 9.286 -13.316 1.00 35.12 H new ATOM 0 HE ARG A 11 9.519 9.493 -16.047 1.00 62.10 H new ATOM 0 HH11 ARG A 11 6.852 8.342 -14.042 1.00 31.00 H new ATOM 0 HH12 ARG A 11 5.649 8.546 -15.321 1.00 31.00 H new ATOM 0 HH21 ARG A 11 7.968 9.755 -17.685 1.00 52.13 H new ATOM 0 HH22 ARG A 11 6.278 9.342 -17.374 1.00 52.13 H new HETATM 182 C MK8 A 12 16.293 5.861 -14.004 1.00 43.31 C HETATM 183 N MK8 A 12 14.205 6.461 -12.907 1.00 23.11 N HETATM 184 O MK8 A 12 17.345 6.134 -14.580 1.00 1.10 O HETATM 185 CA MK8 A 12 15.753 6.540 -12.748 1.00 23.24 C HETATM 186 CB MK8 A 12 16.251 5.835 -11.456 1.00 15.20 C HETATM 187 CD MK8 A 12 17.705 6.823 -9.545 1.00 65.22 C HETATM 188 CE MK8 A 12 17.172 8.260 -9.489 1.00 62.22 C HETATM 189 CG MK8 A 12 17.647 6.319 -10.989 1.00 43.43 C HETATM 190 CB1 MK8 A 12 16.232 8.003 -12.752 1.00 24.01 C HETATM 0 HB1B MK8 A 12 17.322 8.029 -12.754 1.00 24.01 H new HETATM 0 HB1A MK8 A 12 15.856 8.507 -13.642 1.00 24.01 H new HETATM 0 HGA MK8 A 12 18.356 5.499 -11.101 1.00 43.43 H new HETATM 0 HG MK8 A 12 17.978 7.119 -11.651 1.00 43.43 H new HETATM 0 HEB MK8 A 12 17.784 8.900 -10.124 1.00 62.22 H new HETATM 0 HEA MK8 A 12 16.141 8.280 -9.841 1.00 62.22 H new HETATM 0 HE MK8 A 12 17.212 8.623 -8.462 1.00 62.22 H new HETATM 0 HDA MK8 A 12 18.730 6.788 -9.176 1.00 65.22 H new HETATM 0 HD MK8 A 12 17.112 6.177 -8.898 1.00 65.22 H new HETATM 0 HBA MK8 A 12 15.530 6.006 -10.657 1.00 15.20 H new HETATM 0 HB1 MK8 A 12 15.858 8.511 -11.863 1.00 24.01 H new HETATM 0 HB MK8 A 12 16.287 4.759 -11.629 1.00 15.20 H new ATOM 202 N ALA A 13 15.468 4.905 -14.418 1.00 63.10 N ATOM 203 CA ALA A 13 15.757 4.107 -15.603 1.00 71.44 C ATOM 204 C ALA A 13 15.569 4.926 -16.876 1.00 45.52 C ATOM 205 O ALA A 13 16.516 5.142 -17.632 1.00 13.03 O ATOM 206 CB ALA A 13 14.874 2.869 -15.634 1.00 52.42 C ATOM 0 H ALA A 13 14.594 4.664 -13.950 1.00 63.10 H new ATOM 0 HA ALA A 13 16.800 3.794 -15.554 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.101 2.283 -16.524 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.061 2.266 -14.745 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.826 3.170 -15.655 1.00 52.42 H new ATOM 212 N TYR A 14 14.341 5.378 -17.107 1.00 40.12 N ATOM 213 CA TYR A 14 14.028 6.170 -18.290 1.00 1.43 C ATOM 214 C TYR A 14 14.986 7.350 -18.424 1.00 5.12 C ATOM 215 O TYR A 14 15.235 7.841 -19.526 1.00 14.41 O ATOM 216 CB TYR A 14 12.586 6.674 -18.225 1.00 3.20 C ATOM 217 CG TYR A 14 11.712 6.154 -19.344 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.693 4.803 -19.667 1.00 14.44 C ATOM 219 CD2 TYR A 14 10.905 7.015 -20.079 1.00 62.14 C ATOM 220 CE1 TYR A 14 10.897 4.324 -20.689 1.00 1.53 C ATOM 221 CE2 TYR A 14 10.104 6.544 -21.102 1.00 61.00 C ATOM 222 CZ TYR A 14 10.104 5.198 -21.403 1.00 12.13 C ATOM 223 OH TYR A 14 9.309 4.725 -22.422 1.00 1.44 O ATOM 0 H TYR A 14 13.546 5.209 -16.490 1.00 40.12 H new ATOM 0 HA TYR A 14 14.143 5.531 -19.165 1.00 1.43 H new ATOM 0 HB2 TYR A 14 12.151 6.382 -17.269 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.589 7.764 -18.254 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.311 4.115 -19.109 1.00 14.44 H new ATOM 0 HD2 TYR A 14 10.904 8.070 -19.847 1.00 62.14 H new ATOM 0 HE1 TYR A 14 10.895 3.271 -20.928 1.00 1.53 H new ATOM 0 HE2 TYR A 14 9.482 7.226 -21.662 1.00 61.00 H new ATOM 0 HH TYR A 14 8.813 5.469 -22.822 1.00 1.44 H new ATOM 233 N THR A 15 15.521 7.801 -17.294 1.00 35.31 N ATOM 234 CA THR A 15 16.451 8.923 -17.283 1.00 30.31 C ATOM 235 C THR A 15 17.855 8.478 -17.677 1.00 44.44 C ATOM 236 O THR A 15 18.607 9.235 -18.289 1.00 61.02 O ATOM 237 CB THR A 15 16.507 9.593 -15.897 1.00 14.15 C ATOM 238 OG1 THR A 15 15.240 10.184 -15.587 1.00 25.30 O ATOM 239 CG2 THR A 15 17.593 10.658 -15.854 1.00 35.54 C ATOM 0 H THR A 15 15.326 7.406 -16.374 1.00 35.31 H new ATOM 0 HA THR A 15 16.084 9.645 -18.013 1.00 30.31 H new ATOM 0 HB THR A 15 16.741 8.828 -15.157 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.638 9.499 -15.229 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.613 11.117 -14.866 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.560 10.200 -16.062 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.384 11.421 -16.604 1.00 35.54 H new ATOM 247 N MET A 16 18.201 7.245 -17.322 1.00 43.32 N ATOM 248 CA MET A 16 19.515 6.699 -17.640 1.00 2.21 C ATOM 249 C MET A 16 19.573 6.234 -19.092 1.00 60.51 C ATOM 250 O MET A 16 20.653 6.009 -19.639 1.00 22.22 O ATOM 251 CB MET A 16 19.847 5.534 -16.706 1.00 42.52 C ATOM 252 CG MET A 16 21.338 5.336 -16.487 1.00 40.33 C ATOM 253 SD MET A 16 21.906 6.016 -14.917 1.00 55.53 S ATOM 254 CE MET A 16 22.457 7.641 -15.431 1.00 52.21 C ATOM 0 H MET A 16 17.590 6.605 -16.814 1.00 43.32 H new ATOM 0 HA MET A 16 20.253 7.489 -17.500 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.366 5.703 -15.743 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.424 4.618 -17.117 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.568 4.271 -16.522 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.887 5.807 -17.302 1.00 40.33 H new ATOM 0 HE1 MET A 16 22.950 8.139 -14.596 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.158 7.542 -16.260 1.00 52.21 H new ATOM 0 HE3 MET A 16 21.599 8.232 -15.750 1.00 52.21 H new ATOM 264 N VAL A 17 18.405 6.092 -19.710 1.00 42.42 N ATOM 265 CA VAL A 17 18.324 5.655 -21.099 1.00 40.45 C ATOM 266 C VAL A 17 18.558 6.818 -22.056 1.00 3.13 C ATOM 267 O VAL A 17 19.248 6.676 -23.067 1.00 4.12 O ATOM 268 CB VAL A 17 16.955 5.018 -21.408 1.00 33.43 C ATOM 269 CG1 VAL A 17 16.999 4.277 -22.735 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.535 4.087 -20.280 1.00 51.33 C ATOM 0 H VAL A 17 17.502 6.273 -19.271 1.00 42.42 H new ATOM 0 HA VAL A 17 19.105 4.908 -21.242 1.00 40.45 H new ATOM 0 HB VAL A 17 16.213 5.812 -21.488 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.024 3.834 -22.937 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.253 4.975 -23.533 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.752 3.491 -22.688 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.566 3.646 -20.514 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.276 3.296 -20.166 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.461 4.652 -19.351 1.00 51.33 H new ATOM 280 N LEU A 18 17.980 7.970 -21.732 1.00 71.13 N ATOM 281 CA LEU A 18 18.126 9.160 -22.562 1.00 34.34 C ATOM 282 C LEU A 18 19.582 9.612 -22.615 1.00 3.44 C ATOM 283 O LEU A 18 20.058 10.090 -23.645 1.00 21.13 O ATOM 284 CB LEU A 18 17.248 10.291 -22.026 1.00 53.32 C ATOM 285 CG LEU A 18 15.820 9.907 -21.639 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.408 10.607 -20.353 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.853 10.243 -22.765 1.00 22.12 C ATOM 0 H LEU A 18 17.406 8.105 -20.900 1.00 71.13 H new ATOM 0 HA LEU A 18 17.806 8.909 -23.573 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.737 10.720 -21.151 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.200 11.075 -22.781 1.00 53.32 H new ATOM 0 HG LEU A 18 15.788 8.831 -21.469 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.389 10.321 -20.094 1.00 43.10 H new ATOM 0 HD12 LEU A 18 16.083 10.316 -19.548 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.457 11.687 -20.495 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.841 9.963 -22.472 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.889 11.313 -22.968 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.136 9.694 -23.663 1.00 22.12 H new ATOM 299 N HIS A 19 20.286 9.456 -21.498 1.00 65.10 N ATOM 300 CA HIS A 19 21.689 9.845 -21.417 1.00 14.04 C ATOM 301 C HIS A 19 22.593 8.727 -21.927 1.00 42.11 C ATOM 302 O HIS A 19 23.582 8.979 -22.617 1.00 73.04 O ATOM 303 CB HIS A 19 22.060 10.200 -19.977 1.00 72.13 C ATOM 304 CG HIS A 19 23.521 10.466 -19.783 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.276 11.205 -20.669 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.366 10.088 -18.795 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.522 11.268 -20.236 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.603 10.599 -19.100 1.00 43.34 N ATOM 0 H HIS A 19 19.907 9.063 -20.636 1.00 65.10 H new ATOM 0 HA HIS A 19 21.834 10.722 -22.048 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.495 11.081 -19.672 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.757 9.384 -19.321 1.00 72.13 H new ATOM 0 HD2 HIS A 19 24.114 9.495 -17.928 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.336 11.780 -20.727 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.448 10.481 -18.540 1.00 43.34 H new ATOM 316 N LYS A 20 22.249 7.491 -21.582 1.00 41.52 N ATOM 317 CA LYS A 20 23.029 6.333 -22.005 1.00 33.23 C ATOM 318 C LYS A 20 24.517 6.562 -21.762 1.00 32.52 C ATOM 319 O LYS A 20 25.321 5.635 -21.861 1.00 22.35 O ATOM 320 CB LYS A 20 22.782 6.040 -23.486 1.00 45.13 C ATOM 321 CG LYS A 20 23.044 4.594 -23.871 1.00 11.12 C ATOM 322 CD LYS A 20 21.765 3.773 -23.859 1.00 31.21 C ATOM 323 CE LYS A 20 21.117 3.772 -22.483 1.00 51.30 C ATOM 324 NZ LYS A 20 19.909 2.902 -22.439 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.435 7.265 -21.010 1.00 41.52 H new ATOM 0 HA LYS A 20 22.710 5.475 -21.413 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.750 6.291 -23.730 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.419 6.689 -24.087 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.492 4.556 -24.864 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.764 4.157 -23.179 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.066 4.176 -24.592 1.00 31.21 H new ATOM 0 HD3 LYS A 20 21.986 2.749 -24.159 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.839 3.429 -21.742 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.841 4.791 -22.211 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 19.402 3.057 -21.545 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 19.284 3.135 -23.237 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 20.197 1.905 -22.505 1.00 52.12 H new TER 338 LYS A 20