USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, 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 Single : A 1 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.18) USER MOD Single : A 1 ASN N :NH3+ -159:sc= 0 (180deg=-0.549) 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 X(o=0,f=0.031) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= -0.783 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.365 K(o=-0.36,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 7.335 4.062 -5.753 1.00 42.35 N ATOM 2 CA ASN A 1 7.422 3.637 -7.146 1.00 1.41 C ATOM 3 C ASN A 1 7.611 2.127 -7.243 1.00 22.42 C ATOM 4 O ASN A 1 6.728 1.409 -7.713 1.00 4.11 O ATOM 5 CB ASN A 1 8.578 4.353 -7.848 1.00 55.42 C ATOM 6 CG ASN A 1 8.663 5.820 -7.472 1.00 22.13 C ATOM 7 OD1 ASN A 1 7.731 6.589 -7.709 1.00 64.34 O ATOM 8 ND2 ASN A 1 9.785 6.214 -6.881 1.00 43.52 N ATOM 0 H1 ASN A 1 6.865 4.988 -5.701 1.00 42.35 H new ATOM 0 H2 ASN A 1 6.786 3.365 -5.211 1.00 42.35 H new ATOM 0 H3 ASN A 1 8.292 4.136 -5.352 1.00 42.35 H new ATOM 0 HA ASN A 1 6.487 3.901 -7.639 1.00 1.41 H new ATOM 0 HB2 ASN A 1 9.516 3.860 -7.592 1.00 55.42 H new ATOM 0 HB3 ASN A 1 8.455 4.264 -8.927 1.00 55.42 H new ATOM 0 HD21 ASN A 1 9.900 7.189 -6.604 1.00 43.52 H new ATOM 0 HD22 ASN A 1 10.532 5.542 -6.704 1.00 43.52 H new ATOM 15 N SER A 2 8.768 1.651 -6.794 1.00 63.42 N ATOM 16 CA SER A 2 9.075 0.226 -6.833 1.00 62.51 C ATOM 17 C SER A 2 8.757 -0.435 -5.495 1.00 61.33 C ATOM 18 O SER A 2 7.962 -1.371 -5.426 1.00 72.40 O ATOM 19 CB SER A 2 10.548 0.009 -7.184 1.00 64.13 C ATOM 20 OG SER A 2 10.695 -0.999 -8.170 1.00 11.32 O ATOM 0 H SER A 2 9.508 2.231 -6.399 1.00 63.42 H new ATOM 0 HA SER A 2 8.454 -0.233 -7.602 1.00 62.51 H new ATOM 0 HB2 SER A 2 10.980 0.942 -7.546 1.00 64.13 H new ATOM 0 HB3 SER A 2 11.101 -0.271 -6.288 1.00 64.13 H new ATOM 0 HG SER A 2 11.645 -1.117 -8.378 1.00 11.32 H new ATOM 26 N GLY A 3 9.386 0.060 -4.433 1.00 75.13 N ATOM 27 CA GLY A 3 9.157 -0.494 -3.111 1.00 44.33 C ATOM 28 C GLY A 3 10.123 0.054 -2.079 1.00 34.01 C ATOM 29 O GLY A 3 11.338 0.026 -2.278 1.00 30.24 O ATOM 0 H GLY A 3 10.049 0.834 -4.465 1.00 75.13 H new ATOM 0 HA2 GLY A 3 8.135 -0.275 -2.800 1.00 44.33 H new ATOM 0 HA3 GLY A 3 9.252 -1.579 -3.153 1.00 44.33 H new ATOM 33 N LEU A 4 9.582 0.555 -0.974 1.00 4.43 N ATOM 34 CA LEU A 4 10.404 1.114 0.094 1.00 3.22 C ATOM 35 C LEU A 4 11.521 1.983 -0.476 1.00 14.40 C ATOM 36 O LEU A 4 12.626 2.025 0.064 1.00 31.12 O ATOM 37 CB LEU A 4 11.001 -0.008 0.946 1.00 54.21 C ATOM 38 CG LEU A 4 12.147 -0.796 0.311 1.00 74.04 C ATOM 39 CD1 LEU A 4 13.208 -1.124 1.349 1.00 64.33 C ATOM 40 CD2 LEU A 4 11.623 -2.068 -0.340 1.00 33.12 C ATOM 0 H LEU A 4 8.578 0.586 -0.794 1.00 4.43 H new ATOM 0 HA LEU A 4 9.766 1.738 0.720 1.00 3.22 H new ATOM 0 HB2 LEU A 4 11.358 0.424 1.881 1.00 54.21 H new ATOM 0 HB3 LEU A 4 10.204 -0.706 1.201 1.00 54.21 H new ATOM 0 HG LEU A 4 12.603 -0.178 -0.462 1.00 74.04 H new ATOM 0 HD11 LEU A 4 14.016 -1.685 0.879 1.00 64.33 H new ATOM 0 HD12 LEU A 4 13.605 -0.199 1.769 1.00 64.33 H new ATOM 0 HD13 LEU A 4 12.765 -1.723 2.145 1.00 64.33 H new ATOM 0 HD21 LEU A 4 12.452 -2.616 -0.787 1.00 33.12 H new ATOM 0 HD22 LEU A 4 11.141 -2.690 0.414 1.00 33.12 H new ATOM 0 HD23 LEU A 4 10.900 -1.810 -1.114 1.00 33.12 H new ATOM 52 N SER A 5 11.223 2.678 -1.569 1.00 51.14 N ATOM 53 CA SER A 5 12.202 3.546 -2.214 1.00 32.31 C ATOM 54 C SER A 5 12.057 4.984 -1.726 1.00 4.00 C ATOM 55 O SER A 5 13.008 5.765 -1.771 1.00 12.40 O ATOM 56 CB SER A 5 12.039 3.492 -3.734 1.00 43.22 C ATOM 57 OG SER A 5 12.336 4.747 -4.323 1.00 74.42 O ATOM 0 H SER A 5 10.312 2.657 -2.027 1.00 51.14 H new ATOM 0 HA SER A 5 13.198 3.190 -1.950 1.00 32.31 H new ATOM 0 HB2 SER A 5 12.698 2.728 -4.147 1.00 43.22 H new ATOM 0 HB3 SER A 5 11.018 3.202 -3.984 1.00 43.22 H new ATOM 0 HG SER A 5 12.226 4.686 -5.295 1.00 74.42 H new ATOM 63 N PHE A 6 10.861 5.327 -1.260 1.00 21.44 N ATOM 64 CA PHE A 6 10.590 6.671 -0.764 1.00 21.02 C ATOM 65 C PHE A 6 11.064 6.824 0.679 1.00 54.33 C ATOM 66 O PHE A 6 11.421 7.919 1.112 1.00 50.11 O ATOM 67 CB PHE A 6 9.095 6.980 -0.857 1.00 55.11 C ATOM 68 CG PHE A 6 8.228 5.957 -0.181 1.00 34.30 C ATOM 69 CD1 PHE A 6 8.024 5.998 1.189 1.00 53.22 C ATOM 70 CD2 PHE A 6 7.617 4.953 -0.915 1.00 71.13 C ATOM 71 CE1 PHE A 6 7.226 5.058 1.814 1.00 2.21 C ATOM 72 CE2 PHE A 6 6.818 4.011 -0.296 1.00 20.43 C ATOM 73 CZ PHE A 6 6.623 4.063 1.071 1.00 64.52 C ATOM 0 H PHE A 6 10.064 4.692 -1.215 1.00 21.44 H new ATOM 0 HA PHE A 6 11.139 7.378 -1.385 1.00 21.02 H new ATOM 0 HB2 PHE A 6 8.906 7.957 -0.411 1.00 55.11 H new ATOM 0 HB3 PHE A 6 8.811 7.048 -1.907 1.00 55.11 H new ATOM 0 HD1 PHE A 6 8.494 6.774 1.775 1.00 53.22 H new ATOM 0 HD2 PHE A 6 7.767 4.906 -1.983 1.00 71.13 H new ATOM 0 HE1 PHE A 6 7.074 5.102 2.882 1.00 2.21 H new ATOM 0 HE2 PHE A 6 6.346 3.235 -0.880 1.00 20.43 H new ATOM 0 HZ PHE A 6 6.000 3.327 1.557 1.00 64.52 H new ATOM 83 N GLU A 7 11.062 5.718 1.416 1.00 2.45 N ATOM 84 CA GLU A 7 11.490 5.730 2.810 1.00 2.34 C ATOM 85 C GLU A 7 13.006 5.593 2.915 1.00 23.12 C ATOM 86 O GLU A 7 13.615 6.051 3.881 1.00 25.12 O ATOM 87 CB GLU A 7 10.810 4.600 3.586 1.00 52.24 C ATOM 88 CG GLU A 7 10.798 4.815 5.090 1.00 54.23 C ATOM 89 CD GLU A 7 9.664 5.716 5.541 1.00 23.11 C ATOM 90 OE1 GLU A 7 8.741 5.955 4.735 1.00 12.41 O ATOM 91 OE2 GLU A 7 9.701 6.181 6.699 1.00 13.12 O1- ATOM 0 H GLU A 7 10.769 4.804 1.072 1.00 2.45 H new ATOM 0 HA GLU A 7 11.198 6.686 3.244 1.00 2.34 H new ATOM 0 HB2 GLU A 7 9.784 4.496 3.234 1.00 52.24 H new ATOM 0 HB3 GLU A 7 11.319 3.662 3.366 1.00 52.24 H new ATOM 0 HG2 GLU A 7 10.712 3.851 5.591 1.00 54.23 H new ATOM 0 HG3 GLU A 7 11.748 5.251 5.399 1.00 54.23 H new ATOM 98 N GLU A 8 13.608 4.958 1.914 1.00 52.21 N ATOM 99 CA GLU A 8 15.052 4.759 1.894 1.00 2.14 C ATOM 100 C GLU A 8 15.767 6.010 1.392 1.00 41.12 C ATOM 101 O GLU A 8 16.892 6.273 1.815 1.00 14.14 O ATOM 102 CB GLU A 8 15.413 3.563 1.011 1.00 33.22 C ATOM 103 CG GLU A 8 15.306 3.851 -0.477 1.00 32.21 C ATOM 104 CD GLU A 8 15.539 2.618 -1.328 1.00 34.50 C ATOM 105 OE1 GLU A 8 14.973 1.554 -0.999 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 16.286 2.717 -2.323 1.00 64.13 O ATOM 0 H GLU A 8 13.118 4.573 1.107 1.00 52.21 H new ATOM 0 HA GLU A 8 15.379 4.559 2.914 1.00 2.14 H new ATOM 0 HB2 GLU A 8 16.431 3.248 1.239 1.00 33.22 H new ATOM 0 HB3 GLU A 8 14.758 2.728 1.259 1.00 33.22 H new ATOM 0 HG2 GLU A 8 14.318 4.257 -0.695 1.00 32.21 H new ATOM 0 HG3 GLU A 8 16.032 4.617 -0.748 1.00 32.21 H new HETATM 113 C MK8 A 9 15.633 9.053 1.073 1.00 25.34 C HETATM 114 N MK8 A 9 15.107 6.745 0.509 1.00 50.02 N HETATM 115 O MK8 A 9 16.437 9.947 1.337 1.00 0.55 O HETATM 116 CA MK8 A 9 15.755 8.041 -0.064 1.00 0.45 C HETATM 117 CB MK8 A 9 15.044 8.539 -1.352 1.00 34.45 C HETATM 118 CD MK8 A 9 16.811 8.860 -3.227 1.00 11.14 C HETATM 119 CE MK8 A 9 18.097 8.028 -3.299 1.00 71.32 C HETATM 120 CG MK8 A 9 15.682 7.997 -2.656 1.00 3.13 C HETATM 121 CB1 MK8 A 9 17.251 7.825 -0.354 1.00 3.14 C HETATM 0 HB1B MK8 A 9 17.706 8.772 -0.644 1.00 3.14 H new HETATM 0 HB1A MK8 A 9 17.744 7.445 0.541 1.00 3.14 H new HETATM 0 HGA MK8 A 9 16.070 6.996 -2.465 1.00 3.13 H new HETATM 0 HG MK8 A 9 14.902 7.898 -3.411 1.00 3.13 H new HETATM 0 HEB MK8 A 9 18.367 7.689 -2.299 1.00 71.32 H new HETATM 0 HEA MK8 A 9 17.936 7.164 -3.944 1.00 71.32 H new HETATM 0 HE MK8 A 9 18.903 8.639 -3.705 1.00 71.32 H new HETATM 0 HDA MK8 A 9 16.967 9.738 -2.600 1.00 11.14 H new HETATM 0 HD MK8 A 9 16.542 9.221 -4.219 1.00 11.14 H new HETATM 0 HBA MK8 A 9 13.996 8.241 -1.318 1.00 34.45 H new HETATM 0 HB1 MK8 A 9 17.364 7.105 -1.164 1.00 3.14 H new HETATM 0 HB MK8 A 9 15.065 9.629 -1.372 1.00 34.45 H new ATOM 133 N TYR A 10 14.521 8.850 1.771 1.00 4.51 N ATOM 134 CA TYR A 10 14.172 9.689 2.912 1.00 72.41 C ATOM 135 C TYR A 10 15.164 9.495 4.054 1.00 3.43 C ATOM 136 O TYR A 10 15.184 10.269 5.012 1.00 44.45 O ATOM 137 CB TYR A 10 12.755 9.368 3.392 1.00 25.42 C ATOM 138 CG TYR A 10 12.319 10.190 4.583 1.00 11.52 C ATOM 139 CD1 TYR A 10 11.955 11.523 4.436 1.00 12.12 C ATOM 140 CD2 TYR A 10 12.270 9.635 5.856 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.556 12.279 5.522 1.00 61.43 C ATOM 142 CE2 TYR A 10 11.871 10.382 6.947 1.00 51.21 C ATOM 143 CZ TYR A 10 11.516 11.704 6.775 1.00 74.31 C ATOM 144 OH TYR A 10 11.118 12.453 7.859 1.00 73.44 O ATOM 0 H TYR A 10 13.846 8.113 1.567 1.00 4.51 H new ATOM 0 HA TYR A 10 14.213 10.730 2.592 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.056 9.533 2.572 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.699 8.311 3.651 1.00 25.42 H new ATOM 0 HD1 TYR A 10 11.984 11.976 3.456 1.00 12.12 H new ATOM 0 HD2 TYR A 10 12.549 8.601 5.995 1.00 72.52 H new ATOM 0 HE1 TYR A 10 11.277 13.314 5.390 1.00 61.43 H new ATOM 0 HE2 TYR A 10 11.837 9.934 7.929 1.00 51.21 H new ATOM 0 HH TYR A 10 11.144 11.899 8.667 1.00 73.44 H new ATOM 154 N ARG A 11 15.987 8.457 3.946 1.00 51.35 N ATOM 155 CA ARG A 11 16.982 8.161 4.969 1.00 63.33 C ATOM 156 C ARG A 11 18.385 8.128 4.369 1.00 1.32 C ATOM 157 O ARG A 11 19.365 7.886 5.072 1.00 44.11 O ATOM 158 CB ARG A 11 16.672 6.821 5.640 1.00 53.45 C ATOM 159 CG ARG A 11 17.258 6.689 7.036 1.00 52.13 C ATOM 160 CD ARG A 11 16.182 6.805 8.105 1.00 63.34 C ATOM 161 NE ARG A 11 16.644 6.315 9.401 1.00 41.52 N ATOM 162 CZ ARG A 11 17.500 6.976 10.173 1.00 31.41 C ATOM 163 NH1 ARG A 11 17.984 8.146 9.782 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 17.873 6.465 11.340 1.00 54.13 N ATOM 0 H ARG A 11 15.984 7.807 3.160 1.00 51.35 H new ATOM 0 HA ARG A 11 16.943 8.952 5.718 1.00 63.33 H new ATOM 0 HB2 ARG A 11 15.591 6.694 5.695 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.056 6.014 5.016 1.00 53.45 H new ATOM 0 HG2 ARG A 11 17.764 5.728 7.130 1.00 52.13 H new ATOM 0 HG3 ARG A 11 18.011 7.462 7.190 1.00 52.13 H new ATOM 0 HD2 ARG A 11 15.875 7.847 8.199 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.302 6.241 7.797 1.00 63.34 H new ATOM 0 HE ARG A 11 16.291 5.417 9.731 1.00 41.52 H new ATOM 0 HH11 ARG A 11 17.700 8.542 8.886 1.00 41.22 H new ATOM 0 HH12 ARG A 11 18.641 8.651 10.377 1.00 41.22 H new ATOM 0 HH21 ARG A 11 17.503 5.565 11.644 1.00 54.13 H new ATOM 0 HH22 ARG A 11 18.530 6.973 11.932 1.00 54.13 H new ATOM 178 N ASN A 12 18.472 8.374 3.066 1.00 71.41 N ATOM 179 CA ASN A 12 19.754 8.371 2.371 1.00 4.45 C ATOM 180 C ASN A 12 19.809 9.481 1.326 1.00 12.30 C ATOM 181 O ASN A 12 20.538 9.349 0.344 1.00 31.22 O ATOM 182 CB ASN A 12 19.995 7.015 1.705 1.00 53.30 C ATOM 183 CG ASN A 12 21.423 6.535 1.871 1.00 24.40 C ATOM 184 OD1 ASN A 12 22.325 6.976 1.158 1.00 23.44 O ATOM 185 ND2 ASN A 12 21.636 5.625 2.815 1.00 15.33 N ATOM 0 H ASN A 12 17.670 8.578 2.470 1.00 71.41 H new ATOM 0 HA ASN A 12 20.538 8.550 3.107 1.00 4.45 H new ATOM 0 HB2 ASN A 12 19.315 6.278 2.132 1.00 53.30 H new ATOM 0 HB3 ASN A 12 19.760 7.088 0.643 1.00 53.30 H new ATOM 0 HD21 ASN A 12 22.577 5.264 2.972 1.00 15.33 H new ATOM 0 HD22 ASN A 12 20.859 5.288 3.383 1.00 15.33 H new HETATM 192 C MK8 A 13 18.569 12.919 1.376 1.00 74.23 C HETATM 193 N MK8 A 13 19.046 10.539 1.557 1.00 53.53 N HETATM 194 O MK8 A 13 19.138 14.007 1.465 1.00 22.31 O HETATM 195 CA MK8 A 13 19.034 11.725 0.546 1.00 43.22 C HETATM 196 CB MK8 A 13 18.092 11.464 -0.661 1.00 63.21 C HETATM 197 CD MK8 A 13 19.617 10.201 -2.341 1.00 71.31 C HETATM 198 CE MK8 A 13 19.252 9.712 -3.748 1.00 73.12 C HETATM 199 CG MK8 A 13 18.825 11.473 -2.027 1.00 33.31 C HETATM 200 CB1 MK8 A 13 20.455 12.024 0.034 1.00 61.42 C HETATM 0 HB1B MK8 A 13 20.439 12.925 -0.580 1.00 61.42 H new HETATM 0 HB1A MK8 A 13 21.123 12.175 0.882 1.00 61.42 H new HETATM 0 HN MK8 A 13 18.774 10.694 2.528 1.00 53.53 H new HETATM 0 HGA MK8 A 13 18.090 11.630 -2.816 1.00 33.31 H new HETATM 0 HG MK8 A 13 19.506 12.323 -2.052 1.00 33.31 H new HETATM 0 HEB MK8 A 13 18.184 9.498 -3.793 1.00 73.12 H new HETATM 0 HEA MK8 A 13 19.498 10.484 -4.477 1.00 73.12 H new HETATM 0 HE MK8 A 13 19.814 8.806 -3.976 1.00 73.12 H new HETATM 0 HDA MK8 A 13 19.393 9.428 -1.605 1.00 71.31 H new HETATM 0 HD MK8 A 13 20.687 10.400 -2.279 1.00 71.31 H new HETATM 0 HBA MK8 A 13 17.600 10.500 -0.527 1.00 63.21 H new HETATM 0 HB1 MK8 A 13 20.811 11.184 -0.563 1.00 61.42 H new HETATM 0 HB MK8 A 13 17.309 12.222 -0.672 1.00 63.21 H new ATOM 212 N TYR A 14 17.438 12.640 2.014 1.00 55.20 N ATOM 213 CA TYR A 14 16.784 13.620 2.874 1.00 60.40 C ATOM 214 C TYR A 14 17.516 13.750 4.206 1.00 64.30 C ATOM 215 O TYR A 14 17.365 14.743 4.918 1.00 13.10 O ATOM 216 CB TYR A 14 15.327 13.224 3.117 1.00 14.01 C ATOM 217 CG TYR A 14 14.359 14.381 3.010 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.190 15.061 1.810 1.00 52.21 C ATOM 219 CD2 TYR A 14 13.615 14.795 4.108 1.00 61.33 C ATOM 220 CE1 TYR A 14 13.308 16.119 1.707 1.00 54.41 C ATOM 221 CE2 TYR A 14 12.730 15.851 4.014 1.00 74.34 C ATOM 222 CZ TYR A 14 12.579 16.510 2.811 1.00 25.14 C ATOM 223 OH TYR A 14 11.699 17.563 2.714 1.00 44.30 O ATOM 0 H TYR A 14 16.955 11.744 1.952 1.00 55.20 H new ATOM 0 HA TYR A 14 16.812 14.585 2.369 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.043 12.456 2.397 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.241 12.779 4.108 1.00 14.01 H new ATOM 0 HD1 TYR A 14 14.758 14.757 0.943 1.00 52.21 H new ATOM 0 HD2 TYR A 14 13.731 14.282 5.051 1.00 61.33 H new ATOM 0 HE1 TYR A 14 13.190 16.637 0.767 1.00 54.41 H new ATOM 0 HE2 TYR A 14 12.159 16.159 4.877 1.00 74.34 H new ATOM 0 HH TYR A 14 11.266 17.708 3.581 1.00 44.30 H new ATOM 233 N THR A 15 18.313 12.738 4.537 1.00 1.21 N ATOM 234 CA THR A 15 19.070 12.737 5.783 1.00 54.32 C ATOM 235 C THR A 15 20.460 13.328 5.582 1.00 44.11 C ATOM 236 O THR A 15 21.092 13.790 6.532 1.00 53.11 O ATOM 237 CB THR A 15 19.207 11.314 6.356 1.00 53.12 C ATOM 238 OG1 THR A 15 17.913 10.781 6.657 1.00 35.51 O ATOM 239 CG2 THR A 15 20.065 11.317 7.612 1.00 72.31 C ATOM 0 H THR A 15 18.451 11.909 3.959 1.00 1.21 H new ATOM 0 HA THR A 15 18.515 13.353 6.490 1.00 54.32 H new ATOM 0 HB THR A 15 19.691 10.689 5.606 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.004 10.042 7.294 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.148 10.301 7.999 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.059 11.696 7.373 1.00 72.31 H new ATOM 0 HG23 THR A 15 19.605 11.956 8.366 1.00 72.31 H new ATOM 247 N MET A 16 20.932 13.311 4.340 1.00 71.45 N ATOM 248 CA MET A 16 22.248 13.847 4.015 1.00 44.15 C ATOM 249 C MET A 16 22.175 15.349 3.757 1.00 22.24 C ATOM 250 O MET A 16 23.163 16.066 3.920 1.00 32.53 O ATOM 251 CB MET A 16 22.824 13.135 2.789 1.00 44.42 C ATOM 252 CG MET A 16 24.336 13.252 2.673 1.00 75.13 C ATOM 253 SD MET A 16 24.908 13.187 0.964 1.00 30.21 S ATOM 254 CE MET A 16 25.058 11.418 0.725 1.00 45.23 C ATOM 0 H MET A 16 20.422 12.932 3.542 1.00 71.45 H new ATOM 0 HA MET A 16 22.904 13.674 4.868 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.551 12.080 2.830 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.366 13.548 1.890 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.660 14.189 3.125 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.803 12.447 3.240 1.00 75.13 H new ATOM 0 HE1 MET A 16 25.404 11.216 -0.289 1.00 45.23 H new ATOM 0 HE2 MET A 16 25.774 11.014 1.440 1.00 45.23 H new ATOM 0 HE3 MET A 16 24.087 10.947 0.878 1.00 45.23 H new ATOM 264 N VAL A 17 20.999 15.819 3.354 1.00 10.14 N ATOM 265 CA VAL A 17 20.797 17.236 3.075 1.00 20.15 C ATOM 266 C VAL A 17 20.618 18.030 4.365 1.00 65.23 C ATOM 267 O VAL A 17 21.122 19.147 4.494 1.00 73.41 O ATOM 268 CB VAL A 17 19.569 17.461 2.173 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.319 18.948 1.972 1.00 21.33 C ATOM 270 CG2 VAL A 17 19.755 16.758 0.836 1.00 4.15 C ATOM 0 H VAL A 17 20.172 15.239 3.213 1.00 10.14 H new ATOM 0 HA VAL A 17 21.689 17.587 2.556 1.00 20.15 H new ATOM 0 HB VAL A 17 18.695 17.033 2.665 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.448 19.087 1.332 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.139 19.421 2.938 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.191 19.403 1.502 1.00 21.33 H new ATOM 0 HG21 VAL A 17 18.878 16.927 0.211 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.639 17.154 0.336 1.00 4.15 H new ATOM 0 HG23 VAL A 17 19.881 15.688 1.002 1.00 4.15 H new ATOM 280 N LEU A 18 19.899 17.446 5.317 1.00 4.52 N ATOM 281 CA LEU A 18 19.654 18.099 6.599 1.00 41.03 C ATOM 282 C LEU A 18 20.906 18.076 7.470 1.00 50.02 C ATOM 283 O LEU A 18 21.126 18.975 8.282 1.00 24.12 O ATOM 284 CB LEU A 18 18.498 17.414 7.329 1.00 31.12 C ATOM 285 CG LEU A 18 18.861 16.172 8.144 1.00 73.10 C ATOM 286 CD1 LEU A 18 19.222 16.556 9.570 1.00 11.04 C ATOM 287 CD2 LEU A 18 17.713 15.173 8.133 1.00 32.11 C ATOM 0 H LEU A 18 19.476 16.522 5.226 1.00 4.52 H new ATOM 0 HA LEU A 18 19.388 19.138 6.405 1.00 41.03 H new ATOM 0 HB2 LEU A 18 18.035 18.140 7.997 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.745 17.134 6.593 1.00 31.12 H new ATOM 0 HG LEU A 18 19.731 15.701 7.685 1.00 73.10 H new ATOM 0 HD11 LEU A 18 19.477 15.659 10.135 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.076 17.234 9.559 1.00 11.04 H new ATOM 0 HD13 LEU A 18 18.372 17.051 10.040 1.00 11.04 H new ATOM 0 HD21 LEU A 18 17.989 14.295 8.718 1.00 32.11 H new ATOM 0 HD22 LEU A 18 16.825 15.634 8.567 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.501 14.873 7.107 1.00 32.11 H new ATOM 299 N HIS A 19 21.724 17.043 7.294 1.00 44.42 N ATOM 300 CA HIS A 19 22.956 16.905 8.062 1.00 25.20 C ATOM 301 C HIS A 19 23.997 17.924 7.608 1.00 24.21 C ATOM 302 O HIS A 19 24.529 18.687 8.415 1.00 35.45 O ATOM 303 CB HIS A 19 23.515 15.489 7.918 1.00 24.15 C ATOM 304 CG HIS A 19 24.942 15.361 8.356 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.009 15.705 7.553 1.00 40.34 N ATOM 306 CD2 HIS A 19 25.475 14.925 9.521 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.137 15.485 8.204 1.00 32.12 C ATOM 308 NE2 HIS A 19 26.841 15.012 9.401 1.00 33.43 N ATOM 0 H HIS A 19 21.556 16.290 6.627 1.00 44.42 H new ATOM 0 HA HIS A 19 22.724 17.092 9.111 1.00 25.20 H new ATOM 0 HB2 HIS A 19 22.901 14.804 8.503 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.434 15.179 6.876 1.00 24.15 H new ATOM 0 HD2 HIS A 19 24.929 14.574 10.384 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.132 15.662 7.822 1.00 32.12 H new ATOM 0 HE2 HIS A 19 27.517 14.753 10.120 1.00 33.43 H new ATOM 316 N LYS A 20 24.285 17.930 6.311 1.00 42.41 N ATOM 317 CA LYS A 20 25.262 18.855 5.748 1.00 10.32 C ATOM 318 C LYS A 20 24.734 20.286 5.774 1.00 42.20 C ATOM 319 O LYS A 20 25.473 21.225 6.071 1.00 11.34 O ATOM 320 CB LYS A 20 25.607 18.453 4.312 1.00 1.54 C ATOM 321 CG LYS A 20 26.423 19.497 3.568 1.00 31.54 C ATOM 322 CD LYS A 20 25.620 20.137 2.448 1.00 5.02 C ATOM 323 CE LYS A 20 25.002 21.455 2.889 1.00 70.12 C ATOM 324 NZ LYS A 20 25.089 22.492 1.824 1.00 44.12 N1+ ATOM 0 H LYS A 20 23.856 17.304 5.629 1.00 42.41 H new ATOM 0 HA LYS A 20 26.164 18.808 6.358 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.162 17.515 4.329 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.684 18.267 3.764 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.754 20.266 4.265 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.319 19.034 3.156 1.00 31.54 H new ATOM 0 HD2 LYS A 20 26.266 20.307 1.587 1.00 5.02 H new ATOM 0 HD3 LYS A 20 24.833 19.454 2.127 1.00 5.02 H new ATOM 0 HE2 LYS A 20 23.957 21.295 3.156 1.00 70.12 H new ATOM 0 HE3 LYS A 20 25.509 21.812 3.786 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 24.657 23.375 2.163 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 26.087 22.663 1.587 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 24.584 22.163 0.977 1.00 44.12 H new TER 338 LYS A 20