USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 166 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 9 MK8 HNA : A 9 MK8 N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 9 MK8 HN : A 9 MK8 N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 13 MK8 HNA : A 13 MK8 N : A 12 ASN C :(H bumps) USER MOD NoAdj-H: A 13 MK8 HN : A 13 MK8 N : A 12 ASN C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 145:sc= 0.00692 (180deg=0) 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 12 ASN : amide:sc= -0.0143 X(o=-0.014,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -159:sc= -1.78 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.35 K(o=-0.35,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 5.736 2.709 -8.022 1.00 42.35 N ATOM 2 CA ASN A 1 6.526 2.829 -6.802 1.00 1.41 C ATOM 3 C ASN A 1 7.040 1.465 -6.351 1.00 22.42 C ATOM 4 O ASN A 1 6.307 0.476 -6.374 1.00 4.11 O ATOM 5 CB ASN A 1 5.692 3.467 -5.690 1.00 55.42 C ATOM 6 CG ASN A 1 5.952 4.954 -5.552 1.00 22.13 C ATOM 7 OD1 ASN A 1 5.099 5.778 -5.882 1.00 64.34 O ATOM 8 ND2 ASN A 1 7.136 5.305 -5.062 1.00 43.52 N ATOM 0 H1 ASN A 1 4.960 3.401 -8.002 1.00 42.35 H new ATOM 0 H2 ASN A 1 6.342 2.892 -8.847 1.00 42.35 H new ATOM 0 H3 ASN A 1 5.342 1.749 -8.088 1.00 42.35 H new ATOM 0 HA ASN A 1 7.383 3.468 -7.015 1.00 1.41 H new ATOM 0 HB2 ASN A 1 4.634 3.304 -5.894 1.00 55.42 H new ATOM 0 HB3 ASN A 1 5.914 2.973 -4.744 1.00 55.42 H new ATOM 0 HD21 ASN A 1 7.368 6.292 -4.946 1.00 43.52 H new ATOM 0 HD22 ASN A 1 7.813 4.588 -4.801 1.00 43.52 H new ATOM 15 N SER A 2 8.303 1.421 -5.940 1.00 63.42 N ATOM 16 CA SER A 2 8.916 0.178 -5.486 1.00 62.51 C ATOM 17 C SER A 2 8.350 -0.244 -4.134 1.00 61.33 C ATOM 18 O SER A 2 8.137 -1.429 -3.880 1.00 72.40 O ATOM 19 CB SER A 2 10.434 0.339 -5.389 1.00 64.13 C ATOM 20 OG SER A 2 11.096 -0.489 -6.329 1.00 11.32 O ATOM 0 H SER A 2 8.922 2.231 -5.912 1.00 63.42 H new ATOM 0 HA SER A 2 8.687 -0.599 -6.215 1.00 62.51 H new ATOM 0 HB2 SER A 2 10.704 1.380 -5.563 1.00 64.13 H new ATOM 0 HB3 SER A 2 10.766 0.088 -4.382 1.00 64.13 H new ATOM 0 HG SER A 2 12.065 -0.366 -6.248 1.00 11.32 H new ATOM 26 N GLY A 3 8.109 0.736 -3.268 1.00 75.13 N ATOM 27 CA GLY A 3 7.571 0.447 -1.952 1.00 44.33 C ATOM 28 C GLY A 3 8.631 0.493 -0.869 1.00 34.01 C ATOM 29 O GLY A 3 8.499 -0.161 0.167 1.00 30.24 O ATOM 0 H GLY A 3 8.277 1.725 -3.455 1.00 75.13 H new ATOM 0 HA2 GLY A 3 6.786 1.166 -1.718 1.00 44.33 H new ATOM 0 HA3 GLY A 3 7.108 -0.540 -1.961 1.00 44.33 H new ATOM 33 N LEU A 4 9.685 1.265 -1.107 1.00 4.43 N ATOM 34 CA LEU A 4 10.773 1.393 -0.145 1.00 3.22 C ATOM 35 C LEU A 4 11.843 2.352 -0.657 1.00 14.40 C ATOM 36 O LEU A 4 12.457 3.085 0.119 1.00 31.12 O ATOM 37 CB LEU A 4 11.393 0.023 0.139 1.00 54.21 C ATOM 38 CG LEU A 4 12.761 0.034 0.822 1.00 74.04 C ATOM 39 CD1 LEU A 4 12.654 0.624 2.220 1.00 64.33 C ATOM 40 CD2 LEU A 4 13.340 -1.372 0.877 1.00 33.12 C ATOM 0 H LEU A 4 9.809 1.812 -1.959 1.00 4.43 H new ATOM 0 HA LEU A 4 10.362 1.798 0.780 1.00 3.22 H new ATOM 0 HB2 LEU A 4 10.702 -0.544 0.763 1.00 54.21 H new ATOM 0 HB3 LEU A 4 11.485 -0.515 -0.805 1.00 54.21 H new ATOM 0 HG LEU A 4 13.434 0.660 0.236 1.00 74.04 H new ATOM 0 HD11 LEU A 4 13.637 0.624 2.691 1.00 64.33 H new ATOM 0 HD12 LEU A 4 12.282 1.647 2.156 1.00 64.33 H new ATOM 0 HD13 LEU A 4 11.966 0.025 2.816 1.00 64.33 H new ATOM 0 HD21 LEU A 4 14.314 -1.346 1.366 1.00 33.12 H new ATOM 0 HD22 LEU A 4 12.668 -2.020 1.440 1.00 33.12 H new ATOM 0 HD23 LEU A 4 13.453 -1.759 -0.136 1.00 33.12 H new ATOM 52 N SER A 5 12.061 2.342 -1.968 1.00 51.14 N ATOM 53 CA SER A 5 13.058 3.210 -2.584 1.00 32.31 C ATOM 54 C SER A 5 12.852 4.661 -2.158 1.00 4.00 C ATOM 55 O SER A 5 13.808 5.430 -2.052 1.00 12.40 O ATOM 56 CB SER A 5 12.990 3.099 -4.108 1.00 43.22 C ATOM 57 OG SER A 5 14.106 3.726 -4.715 1.00 74.42 O ATOM 0 H SER A 5 11.561 1.742 -2.624 1.00 51.14 H new ATOM 0 HA SER A 5 14.043 2.887 -2.247 1.00 32.31 H new ATOM 0 HB2 SER A 5 12.957 2.049 -4.398 1.00 43.22 H new ATOM 0 HB3 SER A 5 12.070 3.559 -4.469 1.00 43.22 H new ATOM 0 HG SER A 5 14.040 3.640 -5.689 1.00 74.42 H new ATOM 63 N PHE A 6 11.598 5.028 -1.916 1.00 21.44 N ATOM 64 CA PHE A 6 11.265 6.386 -1.504 1.00 21.02 C ATOM 65 C PHE A 6 11.691 6.635 -0.060 1.00 54.33 C ATOM 66 O PHE A 6 12.142 7.727 0.285 1.00 50.11 O ATOM 67 CB PHE A 6 9.763 6.634 -1.655 1.00 55.11 C ATOM 68 CG PHE A 6 8.921 5.780 -0.751 1.00 34.30 C ATOM 69 CD1 PHE A 6 8.484 4.532 -1.165 1.00 71.13 C ATOM 70 CD2 PHE A 6 8.566 6.225 0.512 1.00 53.22 C ATOM 71 CE1 PHE A 6 7.708 3.744 -0.336 1.00 20.43 C ATOM 72 CE2 PHE A 6 7.790 5.441 1.346 1.00 2.21 C ATOM 73 CZ PHE A 6 7.362 4.199 0.922 1.00 64.52 C ATOM 0 H PHE A 6 10.796 4.404 -1.998 1.00 21.44 H new ATOM 0 HA PHE A 6 11.806 7.078 -2.149 1.00 21.02 H new ATOM 0 HB2 PHE A 6 9.554 7.684 -1.449 1.00 55.11 H new ATOM 0 HB3 PHE A 6 9.474 6.449 -2.690 1.00 55.11 H new ATOM 0 HD1 PHE A 6 8.753 4.171 -2.147 1.00 71.13 H new ATOM 0 HD2 PHE A 6 8.899 7.195 0.849 1.00 53.22 H new ATOM 0 HE1 PHE A 6 7.372 2.774 -0.671 1.00 20.43 H new ATOM 0 HE2 PHE A 6 7.519 5.800 2.328 1.00 2.21 H new ATOM 0 HZ PHE A 6 6.758 3.584 1.572 1.00 64.52 H new ATOM 83 N GLU A 7 11.542 5.615 0.779 1.00 2.45 N ATOM 84 CA GLU A 7 11.909 5.724 2.186 1.00 2.34 C ATOM 85 C GLU A 7 13.426 5.721 2.355 1.00 23.12 C ATOM 86 O GLU A 7 13.952 6.240 3.338 1.00 25.12 O ATOM 87 CB GLU A 7 11.294 4.575 2.988 1.00 52.24 C ATOM 88 CG GLU A 7 10.649 5.017 4.290 1.00 54.23 C ATOM 89 CD GLU A 7 9.695 3.981 4.851 1.00 23.11 C ATOM 90 OE1 GLU A 7 9.514 2.929 4.204 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 9.130 4.222 5.939 1.00 12.41 O ATOM 0 H GLU A 7 11.170 4.704 0.509 1.00 2.45 H new ATOM 0 HA GLU A 7 11.520 6.670 2.563 1.00 2.34 H new ATOM 0 HB2 GLU A 7 10.546 4.074 2.374 1.00 52.24 H new ATOM 0 HB3 GLU A 7 12.069 3.841 3.208 1.00 52.24 H new ATOM 0 HG2 GLU A 7 11.427 5.224 5.025 1.00 54.23 H new ATOM 0 HG3 GLU A 7 10.110 5.950 4.125 1.00 54.23 H new ATOM 98 N GLU A 8 14.121 5.132 1.387 1.00 52.21 N ATOM 99 CA GLU A 8 15.577 5.060 1.429 1.00 2.14 C ATOM 100 C GLU A 8 16.200 6.369 0.952 1.00 41.12 C ATOM 101 O GLU A 8 17.267 6.741 1.438 1.00 14.14 O ATOM 102 CB GLU A 8 16.078 3.900 0.567 1.00 33.22 C ATOM 103 CG GLU A 8 17.149 3.058 1.241 1.00 32.21 C ATOM 104 CD GLU A 8 18.364 2.846 0.359 1.00 34.50 C ATOM 105 OE1 GLU A 8 18.185 2.485 -0.823 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 19.495 3.042 0.852 1.00 64.13 O ATOM 0 H GLU A 8 13.700 4.698 0.565 1.00 52.21 H new ATOM 0 HA GLU A 8 15.877 4.890 2.463 1.00 2.14 H new ATOM 0 HB2 GLU A 8 15.234 3.260 0.308 1.00 33.22 H new ATOM 0 HB3 GLU A 8 16.475 4.298 -0.367 1.00 33.22 H new ATOM 0 HG2 GLU A 8 17.457 3.542 2.168 1.00 32.21 H new ATOM 0 HG3 GLU A 8 16.728 2.090 1.512 1.00 32.21 H new HETATM 113 C MK8 A 9 15.681 9.407 0.522 1.00 25.34 C HETATM 114 N MK8 A 9 15.529 7.030 0.021 1.00 50.02 N HETATM 115 O MK8 A 9 16.128 10.549 0.628 1.00 0.55 O HETATM 116 CA MK8 A 9 16.085 8.377 -0.530 1.00 0.45 C HETATM 117 CB MK8 A 9 15.506 8.728 -1.928 1.00 34.45 C HETATM 118 CD MK8 A 9 17.435 9.073 -3.632 1.00 11.14 C HETATM 119 CE MK8 A 9 18.794 8.377 -3.488 1.00 71.32 C HETATM 120 CG MK8 A 9 16.335 8.148 -3.101 1.00 3.13 C HETATM 121 CB1 MK8 A 9 17.623 8.347 -0.604 1.00 3.14 C HETATM 0 HB1B MK8 A 9 17.993 9.334 -0.883 1.00 3.14 H new HETATM 0 HB1A MK8 A 9 18.029 8.069 0.369 1.00 3.14 H new HETATM 0 HGA MK8 A 9 16.792 7.213 -2.777 1.00 3.13 H new HETATM 0 HG MK8 A 9 15.658 7.905 -3.920 1.00 3.13 H new HETATM 0 HEB MK8 A 9 18.979 8.155 -2.437 1.00 71.32 H new HETATM 0 HEA MK8 A 9 18.790 7.449 -4.060 1.00 71.32 H new HETATM 0 HE MK8 A 9 19.580 9.032 -3.865 1.00 71.32 H new HETATM 0 HDA MK8 A 9 17.434 10.013 -3.080 1.00 11.14 H new HETATM 0 HD MK8 A 9 17.247 9.318 -4.678 1.00 11.14 H new HETATM 0 HBA MK8 A 9 14.485 8.353 -1.995 1.00 34.45 H new HETATM 0 HB1 MK8 A 9 17.937 7.617 -1.350 1.00 3.14 H new HETATM 0 HB MK8 A 9 15.455 9.812 -2.030 1.00 34.45 H new ATOM 133 N TYR A 10 14.760 8.912 1.340 1.00 4.51 N ATOM 134 CA TYR A 10 14.205 9.701 2.434 1.00 72.41 C ATOM 135 C TYR A 10 15.060 9.568 3.690 1.00 3.43 C ATOM 136 O TYR A 10 14.842 10.267 4.680 1.00 44.45 O ATOM 137 CB TYR A 10 12.770 9.262 2.731 1.00 25.42 C ATOM 138 CG TYR A 10 12.114 10.049 3.843 1.00 11.52 C ATOM 139 CD1 TYR A 10 11.612 11.324 3.616 1.00 12.12 C ATOM 140 CD2 TYR A 10 11.995 9.516 5.121 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.012 12.047 4.629 1.00 61.43 C ATOM 142 CE2 TYR A 10 11.396 10.231 6.140 1.00 51.21 C ATOM 143 CZ TYR A 10 10.906 11.496 5.889 1.00 74.31 C ATOM 144 OH TYR A 10 10.309 12.212 6.900 1.00 73.44 O ATOM 0 H TYR A 10 14.381 7.968 1.267 1.00 4.51 H new ATOM 0 HA TYR A 10 14.202 10.747 2.128 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.173 9.363 1.825 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.770 8.205 2.996 1.00 25.42 H new ATOM 0 HD1 TYR A 10 11.692 11.758 2.630 1.00 12.12 H new ATOM 0 HD2 TYR A 10 12.377 8.526 5.321 1.00 72.52 H new ATOM 0 HE1 TYR A 10 10.628 13.038 4.435 1.00 61.43 H new ATOM 0 HE2 TYR A 10 11.312 9.802 7.128 1.00 51.21 H new ATOM 0 HH TYR A 10 10.314 11.681 7.724 1.00 73.44 H new ATOM 154 N ARG A 11 16.034 8.666 3.642 1.00 51.35 N ATOM 155 CA ARG A 11 16.923 8.440 4.775 1.00 63.33 C ATOM 156 C ARG A 11 18.383 8.442 4.331 1.00 1.32 C ATOM 157 O ARG A 11 19.286 8.211 5.133 1.00 44.11 O ATOM 158 CB ARG A 11 16.588 7.111 5.456 1.00 53.45 C ATOM 159 CG ARG A 11 16.199 7.256 6.918 1.00 52.13 C ATOM 160 CD ARG A 11 15.360 6.080 7.391 1.00 63.34 C ATOM 161 NE ARG A 11 14.164 6.513 8.107 1.00 41.52 N ATOM 162 CZ ARG A 11 13.372 5.688 8.783 1.00 31.41 C ATOM 163 NH1 ARG A 11 13.649 4.392 8.835 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 12.301 6.158 9.409 1.00 54.13 N ATOM 0 H ARG A 11 16.228 8.079 2.830 1.00 51.35 H new ATOM 0 HA ARG A 11 16.777 9.253 5.486 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.770 6.633 4.917 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.450 6.448 5.382 1.00 53.45 H new ATOM 0 HG2 ARG A 11 17.098 7.332 7.529 1.00 52.13 H new ATOM 0 HG3 ARG A 11 15.641 8.182 7.057 1.00 52.13 H new ATOM 0 HD2 ARG A 11 15.069 5.474 6.533 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.961 5.444 8.041 1.00 63.34 H new ATOM 0 HE ARG A 11 13.923 7.504 8.087 1.00 41.52 H new ATOM 0 HH11 ARG A 11 14.472 4.027 8.355 1.00 41.22 H new ATOM 0 HH12 ARG A 11 13.039 3.761 9.355 1.00 41.22 H new ATOM 0 HH21 ARG A 11 12.085 7.154 9.372 1.00 54.13 H new ATOM 0 HH22 ARG A 11 11.694 5.523 9.928 1.00 54.13 H new ATOM 178 N ASN A 12 18.605 8.706 3.047 1.00 71.41 N ATOM 179 CA ASN A 12 19.954 8.738 2.496 1.00 4.45 C ATOM 180 C ASN A 12 20.193 10.027 1.715 1.00 12.30 C ATOM 181 O ASN A 12 21.326 10.504 1.672 1.00 31.22 O ATOM 182 CB ASN A 12 20.185 7.528 1.587 1.00 53.30 C ATOM 183 CG ASN A 12 21.596 6.984 1.696 1.00 24.40 C ATOM 184 OD1 ASN A 12 22.384 7.078 0.755 1.00 23.44 O ATOM 185 ND2 ASN A 12 21.922 6.412 2.849 1.00 15.33 N ATOM 0 H ASN A 12 17.868 8.901 2.369 1.00 71.41 H new ATOM 0 HA ASN A 12 20.659 8.701 3.326 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.475 6.742 1.845 1.00 53.30 H new ATOM 0 HB3 ASN A 12 19.986 7.810 0.553 1.00 53.30 H new ATOM 0 HD21 ASN A 12 22.858 6.029 2.981 1.00 15.33 H new ATOM 0 HD22 ASN A 12 21.237 6.356 3.602 1.00 15.33 H new HETATM 192 C MK8 A 13 18.838 12.968 1.275 1.00 74.23 C HETATM 193 N MK8 A 13 19.132 10.557 1.124 1.00 53.53 N HETATM 194 O MK8 A 13 19.411 14.041 1.465 1.00 22.31 O HETATM 195 CA MK8 A 13 19.276 11.874 0.304 1.00 43.22 C HETATM 196 CB MK8 A 13 18.407 11.867 -0.983 1.00 63.21 C HETATM 197 CD MK8 A 13 20.111 10.565 -2.446 1.00 71.31 C HETATM 198 CE MK8 A 13 19.877 9.955 -3.833 1.00 73.12 C HETATM 199 CG MK8 A 13 19.240 11.814 -2.289 1.00 33.31 C HETATM 200 CB1 MK8 A 13 20.747 12.129 -0.071 1.00 61.42 C HETATM 0 HB1B MK8 A 13 20.838 13.108 -0.542 1.00 61.42 H new HETATM 0 HB1A MK8 A 13 21.362 12.101 0.829 1.00 61.42 H new HETATM 0 HGA MK8 A 13 18.561 11.875 -3.139 1.00 33.31 H new HETATM 0 HG MK8 A 13 19.881 12.694 -2.330 1.00 33.31 H new HETATM 0 HEB MK8 A 13 18.827 9.683 -3.938 1.00 73.12 H new HETATM 0 HEA MK8 A 13 20.142 10.683 -4.600 1.00 73.12 H new HETATM 0 HE MK8 A 13 20.496 9.065 -3.948 1.00 73.12 H new HETATM 0 HDA MK8 A 13 19.868 9.838 -1.671 1.00 71.31 H new HETATM 0 HD MK8 A 13 21.163 10.823 -2.322 1.00 71.31 H new HETATM 0 HBA MK8 A 13 17.736 11.009 -0.954 1.00 63.21 H new HETATM 0 HB1 MK8 A 13 21.084 11.359 -0.765 1.00 61.42 H new HETATM 0 HB MK8 A 13 17.782 12.760 -0.995 1.00 63.21 H new ATOM 212 N TYR A 14 17.727 12.617 1.913 1.00 55.20 N ATOM 213 CA TYR A 14 17.102 13.494 2.896 1.00 60.40 C ATOM 214 C TYR A 14 17.954 13.595 4.157 1.00 64.30 C ATOM 215 O TYR A 14 17.994 14.636 4.814 1.00 13.10 O ATOM 216 CB TYR A 14 15.705 12.982 3.251 1.00 14.01 C ATOM 217 CG TYR A 14 14.667 14.077 3.355 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.321 14.840 2.247 1.00 52.21 C ATOM 219 CD2 TYR A 14 14.033 14.349 4.561 1.00 61.33 C ATOM 220 CE1 TYR A 14 13.374 15.842 2.337 1.00 54.41 C ATOM 221 CE2 TYR A 14 13.084 15.348 4.660 1.00 74.34 C ATOM 222 CZ TYR A 14 12.758 16.092 3.545 1.00 25.14 C ATOM 223 OH TYR A 14 11.814 17.088 3.640 1.00 44.30 O ATOM 0 H TYR A 14 17.241 11.732 1.767 1.00 55.20 H new ATOM 0 HA TYR A 14 17.017 14.488 2.457 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.388 12.263 2.496 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.753 12.447 4.200 1.00 14.01 H new ATOM 0 HD1 TYR A 14 14.801 14.647 1.299 1.00 52.21 H new ATOM 0 HD2 TYR A 14 14.287 13.769 5.436 1.00 61.33 H new ATOM 0 HE1 TYR A 14 13.118 16.426 1.466 1.00 54.41 H new ATOM 0 HE2 TYR A 14 12.600 15.545 5.605 1.00 74.34 H new ATOM 0 HH TYR A 14 11.477 17.133 4.559 1.00 44.30 H new ATOM 233 N THR A 15 18.637 12.504 4.491 1.00 1.21 N ATOM 234 CA THR A 15 19.489 12.467 5.673 1.00 54.32 C ATOM 235 C THR A 15 20.806 13.193 5.424 1.00 44.11 C ATOM 236 O THR A 15 21.480 13.616 6.363 1.00 53.11 O ATOM 237 CB THR A 15 19.789 11.019 6.104 1.00 53.12 C ATOM 238 OG1 THR A 15 18.569 10.341 6.423 1.00 35.51 O ATOM 239 CG2 THR A 15 20.718 10.995 7.309 1.00 72.31 C ATOM 0 H THR A 15 18.616 11.634 3.959 1.00 1.21 H new ATOM 0 HA THR A 15 18.944 12.971 6.471 1.00 54.32 H new ATOM 0 HB THR A 15 20.281 10.511 5.275 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.763 9.570 6.996 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.916 9.962 7.595 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.657 11.487 7.055 1.00 72.31 H new ATOM 0 HG23 THR A 15 20.248 11.519 8.141 1.00 72.31 H new ATOM 247 N MET A 16 21.167 13.336 4.153 1.00 71.45 N ATOM 248 CA MET A 16 22.404 14.014 3.781 1.00 44.15 C ATOM 249 C MET A 16 22.188 15.521 3.681 1.00 22.24 C ATOM 250 O MET A 16 23.126 16.303 3.835 1.00 32.53 O ATOM 251 CB MET A 16 22.927 13.472 2.450 1.00 44.42 C ATOM 252 CG MET A 16 24.411 13.721 2.234 1.00 75.13 C ATOM 253 SD MET A 16 25.049 12.887 0.768 1.00 30.21 S ATOM 254 CE MET A 16 26.622 12.285 1.378 1.00 45.23 C ATOM 0 H MET A 16 20.621 12.992 3.363 1.00 71.45 H new ATOM 0 HA MET A 16 23.143 13.821 4.558 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.736 12.400 2.403 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.367 13.931 1.635 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.586 14.793 2.142 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.964 13.381 3.110 1.00 75.13 H new ATOM 0 HE1 MET A 16 27.138 11.745 0.584 1.00 45.23 H new ATOM 0 HE2 MET A 16 27.234 13.128 1.701 1.00 45.23 H new ATOM 0 HE3 MET A 16 26.453 11.615 2.221 1.00 45.23 H new ATOM 264 N VAL A 17 20.948 15.921 3.421 1.00 10.14 N ATOM 265 CA VAL A 17 20.610 17.334 3.301 1.00 20.15 C ATOM 266 C VAL A 17 20.494 17.990 4.672 1.00 65.23 C ATOM 267 O VAL A 17 20.918 19.130 4.865 1.00 73.41 O ATOM 268 CB VAL A 17 19.287 17.532 2.536 1.00 64.22 C ATOM 269 CG1 VAL A 17 18.932 19.008 2.456 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.380 16.921 1.145 1.00 4.15 C ATOM 0 H VAL A 17 20.160 15.286 3.289 1.00 10.14 H new ATOM 0 HA VAL A 17 21.418 17.806 2.743 1.00 20.15 H new ATOM 0 HB VAL A 17 18.493 17.021 3.080 1.00 64.22 H new ATOM 0 HG11 VAL A 17 17.995 19.128 1.912 1.00 21.33 H new ATOM 0 HG12 VAL A 17 18.821 19.411 3.463 1.00 21.33 H new ATOM 0 HG13 VAL A 17 19.725 19.545 1.935 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.437 17.070 0.618 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.186 17.401 0.590 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.584 15.854 1.229 1.00 4.15 H new ATOM 280 N LEU A 18 19.917 17.263 5.622 1.00 4.52 N ATOM 281 CA LEU A 18 19.745 17.773 6.978 1.00 41.03 C ATOM 282 C LEU A 18 21.071 17.775 7.732 1.00 50.02 C ATOM 283 O LEU A 18 21.301 18.614 8.603 1.00 24.12 O ATOM 284 CB LEU A 18 18.716 16.931 7.735 1.00 31.12 C ATOM 285 CG LEU A 18 19.241 15.644 8.372 1.00 73.10 C ATOM 286 CD1 LEU A 18 19.711 15.905 9.795 1.00 11.04 C ATOM 287 CD2 LEU A 18 18.170 14.564 8.353 1.00 32.11 C ATOM 0 H LEU A 18 19.560 16.318 5.479 1.00 4.52 H new ATOM 0 HA LEU A 18 19.385 18.800 6.910 1.00 41.03 H new ATOM 0 HB2 LEU A 18 18.277 17.548 8.519 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.912 16.670 7.047 1.00 31.12 H new ATOM 0 HG LEU A 18 20.092 15.294 7.788 1.00 73.10 H new ATOM 0 HD11 LEU A 18 20.081 14.977 10.232 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.511 16.645 9.784 1.00 11.04 H new ATOM 0 HD13 LEU A 18 18.878 16.279 10.390 1.00 11.04 H new ATOM 0 HD21 LEU A 18 18.561 13.655 8.810 1.00 32.11 H new ATOM 0 HD22 LEU A 18 17.299 14.906 8.912 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.881 14.356 7.323 1.00 32.11 H new ATOM 299 N HIS A 19 21.942 16.831 7.388 1.00 44.42 N ATOM 300 CA HIS A 19 23.247 16.726 8.031 1.00 25.20 C ATOM 301 C HIS A 19 24.165 17.860 7.585 1.00 24.21 C ATOM 302 O HIS A 19 24.714 18.590 8.410 1.00 35.45 O ATOM 303 CB HIS A 19 23.890 15.377 7.708 1.00 24.15 C ATOM 304 CG HIS A 19 25.358 15.326 8.005 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.317 15.823 7.147 1.00 40.34 N ATOM 306 CD2 HIS A 19 26.028 14.835 9.073 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.514 15.638 7.674 1.00 32.12 C ATOM 308 NE2 HIS A 19 27.366 15.041 8.843 1.00 33.43 N ATOM 0 H HIS A 19 21.768 16.129 6.669 1.00 44.42 H new ATOM 0 HA HIS A 19 23.101 16.802 9.109 1.00 25.20 H new ATOM 0 HB2 HIS A 19 23.385 14.597 8.278 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.733 15.152 6.653 1.00 24.15 H new ATOM 0 HD2 HIS A 19 25.592 14.368 9.944 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.453 15.926 7.226 1.00 32.12 H new ATOM 0 HE2 HIS A 19 28.123 14.776 9.473 1.00 33.43 H new ATOM 316 N LYS A 20 24.329 18.001 6.274 1.00 42.41 N ATOM 317 CA LYS A 20 25.180 19.046 5.717 1.00 10.32 C ATOM 318 C LYS A 20 24.557 20.423 5.923 1.00 42.20 C ATOM 319 O LYS A 20 25.165 21.307 6.527 1.00 11.34 O ATOM 320 CB LYS A 20 25.416 18.799 4.225 1.00 1.54 C ATOM 321 CG LYS A 20 26.082 19.964 3.514 1.00 31.54 C ATOM 322 CD LYS A 20 25.134 20.636 2.535 1.00 5.02 C ATOM 323 CE LYS A 20 24.461 21.851 3.155 1.00 70.12 C ATOM 324 NZ LYS A 20 24.380 22.989 2.198 1.00 44.12 N1+ ATOM 0 H LYS A 20 23.883 17.404 5.577 1.00 42.41 H new ATOM 0 HA LYS A 20 26.136 19.018 6.239 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.035 17.910 4.106 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.460 18.589 3.744 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.424 20.693 4.249 1.00 31.54 H new ATOM 0 HG3 LYS A 20 26.965 19.610 2.982 1.00 31.54 H new ATOM 0 HD2 LYS A 20 25.684 20.939 1.644 1.00 5.02 H new ATOM 0 HD3 LYS A 20 24.375 19.923 2.214 1.00 5.02 H new ATOM 0 HE2 LYS A 20 23.458 21.582 3.485 1.00 70.12 H new ATOM 0 HE3 LYS A 20 25.015 22.160 4.041 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 23.915 23.797 2.658 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 25.339 23.263 1.903 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 23.829 22.702 1.364 1.00 44.12 H new TER 338 LYS A 20