USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 372 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 Set 1.1: A 84 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.66 K(o=1.7,f=-8.7!) USER MOD Set 2.2: A 89 HIS : no HD1:sc= 0 X(o=1.7,f=1.7) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot -179:sc= 0.0726 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.195 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.3) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 94:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.852 6.143 9.598 1.00 1.00 N ATOM 2 CA ALA A 79 0.287 5.620 8.794 1.00 1.00 C ATOM 3 C ALA A 79 0.553 6.507 7.578 1.00 1.00 C ATOM 4 O ALA A 79 -0.341 7.204 7.113 1.00 1.00 O ATOM 5 CB ALA A 79 -0.018 4.176 8.362 1.00 1.00 C ATOM 0 HA ALA A 79 1.188 5.629 9.407 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.814 3.789 7.773 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.157 3.553 9.246 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -0.927 4.160 7.761 1.00 1.00 H new ATOM 11 N ARG A 80 1.771 6.471 7.031 1.00 1.00 N ATOM 12 CA ARG A 80 2.200 7.163 5.788 1.00 1.00 C ATOM 13 C ARG A 80 1.520 6.592 4.517 1.00 1.00 C ATOM 14 O ARG A 80 2.174 6.042 3.637 1.00 1.00 O ATOM 15 CB ARG A 80 3.745 7.163 5.716 1.00 1.00 C ATOM 16 CG ARG A 80 4.361 8.011 6.846 1.00 1.00 C ATOM 17 CD ARG A 80 4.369 9.515 6.543 1.00 1.00 C ATOM 18 NE ARG A 80 4.506 10.320 7.776 1.00 1.00 N ATOM 19 CZ ARG A 80 3.534 10.887 8.473 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.282 10.788 8.158 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.776 11.636 9.502 1.00 1.00 N ATOM 0 H ARG A 80 2.529 5.936 7.454 1.00 1.00 H new ATOM 0 HA ARG A 80 1.863 8.199 5.825 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.114 6.140 5.785 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.066 7.553 4.750 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.804 7.836 7.766 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.384 7.678 7.024 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.191 9.745 5.865 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.447 9.788 6.031 1.00 1.00 H new ATOM 0 HE ARG A 80 5.454 10.453 8.128 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.004 10.252 7.336 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.574 11.246 8.732 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.738 11.803 9.796 1.00 1.00 H new ATOM 0 HH22 ARG A 80 3.004 12.059 10.018 1.00 1.00 H new ATOM 35 N LYS A 81 0.185 6.686 4.464 1.00 1.00 N ATOM 36 CA LYS A 81 -0.720 6.270 3.393 1.00 1.00 C ATOM 37 C LYS A 81 -0.333 6.912 2.062 1.00 1.00 C ATOM 38 O LYS A 81 -0.086 8.111 1.951 1.00 1.00 O ATOM 39 CB LYS A 81 -2.161 6.672 3.768 1.00 1.00 C ATOM 40 CG LYS A 81 -2.778 5.804 4.880 1.00 1.00 C ATOM 41 CD LYS A 81 -3.775 6.602 5.736 1.00 1.00 C ATOM 42 CE LYS A 81 -4.526 5.666 6.695 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.248 6.425 7.753 1.00 1.00 N ATOM 0 H LYS A 81 -0.333 7.093 5.243 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.650 5.188 3.276 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.166 7.714 4.088 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.789 6.608 2.879 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.284 4.948 4.435 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.986 5.410 5.516 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.246 7.367 6.304 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.486 7.119 5.091 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.237 5.062 6.131 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.820 4.977 7.159 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.743 5.760 8.381 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.567 6.982 8.307 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -5.940 7.064 7.311 1.00 1.00 H new ATOM 57 N VAL A 82 -0.296 6.056 1.058 1.00 1.00 N ATOM 58 CA VAL A 82 -0.091 6.407 -0.350 1.00 1.00 C ATOM 59 C VAL A 82 -1.334 7.053 -0.960 1.00 1.00 C ATOM 60 O VAL A 82 -2.444 6.537 -0.827 1.00 1.00 O ATOM 61 CB VAL A 82 0.240 5.143 -1.170 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.343 5.422 -2.677 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.536 4.493 -0.681 1.00 1.00 C ATOM 0 H VAL A 82 -0.412 5.052 1.199 1.00 1.00 H new ATOM 0 HA VAL A 82 0.735 7.118 -0.383 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.593 4.457 -1.015 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.578 4.497 -3.203 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.607 5.815 -3.040 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.131 6.153 -2.859 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.745 3.604 -1.277 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.359 5.200 -0.784 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.429 4.211 0.366 1.00 1.00 H new ATOM 73 N LYS A 83 -1.140 8.150 -1.690 1.00 1.00 N ATOM 74 CA LYS A 83 -2.140 8.753 -2.559 1.00 1.00 C ATOM 75 C LYS A 83 -1.694 8.471 -3.987 1.00 1.00 C ATOM 76 O LYS A 83 -0.563 8.772 -4.375 1.00 1.00 O ATOM 77 CB LYS A 83 -2.307 10.268 -2.351 1.00 1.00 C ATOM 78 CG LYS A 83 -3.484 10.593 -1.421 1.00 1.00 C ATOM 79 CD LYS A 83 -3.611 12.115 -1.239 1.00 1.00 C ATOM 80 CE LYS A 83 -4.990 12.553 -0.713 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.236 12.134 0.696 1.00 1.00 N ATOM 0 H LYS A 83 -0.255 8.656 -1.691 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.114 8.322 -2.329 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.389 10.680 -1.932 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.462 10.752 -3.315 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.408 10.191 -1.837 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.335 10.115 -0.453 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.841 12.457 -0.547 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.422 12.605 -2.194 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.072 13.638 -0.783 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.767 12.133 -1.352 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.179 12.456 0.995 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.187 11.097 0.763 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.514 12.555 1.315 1.00 1.00 H new ATOM 95 N GLN A 84 -2.563 7.828 -4.754 1.00 1.00 N ATOM 96 CA GLN A 84 -2.382 7.715 -6.186 1.00 1.00 C ATOM 97 C GLN A 84 -2.966 9.012 -6.746 1.00 1.00 C ATOM 98 O GLN A 84 -3.984 9.510 -6.261 1.00 1.00 O ATOM 99 CB GLN A 84 -3.058 6.448 -6.746 1.00 1.00 C ATOM 100 CG GLN A 84 -3.762 6.614 -8.097 1.00 1.00 C ATOM 101 CD GLN A 84 -4.366 5.298 -8.584 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.564 5.073 -8.505 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.570 4.376 -9.082 1.00 1.00 N ATOM 0 H GLN A 84 -3.406 7.375 -4.400 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.337 7.599 -6.473 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.303 5.668 -6.844 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.788 6.095 -6.017 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.548 7.364 -8.008 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.050 6.983 -8.835 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.568 4.552 -9.153 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.955 3.486 -9.397 1.00 1.00 H new ATOM 112 N TYR A 85 -2.359 9.508 -7.809 1.00 1.00 N ATOM 113 CA TYR A 85 -2.854 10.641 -8.579 1.00 1.00 C ATOM 114 C TYR A 85 -2.915 10.224 -10.048 1.00 1.00 C ATOM 115 O TYR A 85 -2.021 9.525 -10.517 1.00 1.00 O ATOM 116 CB TYR A 85 -1.918 11.841 -8.365 1.00 1.00 C ATOM 117 CG TYR A 85 -1.718 12.283 -6.927 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.639 13.177 -6.348 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.598 11.853 -6.187 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.440 13.664 -5.043 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.388 12.334 -4.880 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.309 13.249 -4.308 1.00 1.00 C ATOM 123 OH TYR A 85 -1.123 13.736 -3.051 1.00 1.00 O ATOM 0 H TYR A 85 -1.486 9.126 -8.172 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.852 10.937 -8.257 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.944 11.596 -8.787 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.308 12.686 -8.933 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.506 13.492 -6.910 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.100 11.154 -6.623 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.149 14.352 -4.606 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.472 12.007 -4.315 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.302 13.358 -2.672 1.00 1.00 H new ATOM 133 N LYS A 86 -3.939 10.656 -10.784 1.00 1.00 N ATOM 134 CA LYS A 86 -4.112 10.381 -12.221 1.00 1.00 C ATOM 135 C LYS A 86 -4.473 11.677 -12.942 1.00 1.00 C ATOM 136 O LYS A 86 -5.261 12.453 -12.420 1.00 1.00 O ATOM 137 CB LYS A 86 -5.195 9.299 -12.385 1.00 1.00 C ATOM 138 CG LYS A 86 -5.575 9.041 -13.855 1.00 1.00 C ATOM 139 CD LYS A 86 -6.414 7.762 -13.979 1.00 1.00 C ATOM 140 CE LYS A 86 -6.718 7.462 -15.454 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.577 6.253 -15.611 1.00 1.00 N ATOM 0 H LYS A 86 -4.693 11.221 -10.393 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.190 10.008 -12.666 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.842 8.369 -11.939 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.086 9.599 -11.833 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.136 9.890 -14.246 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.672 8.950 -14.459 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.878 6.924 -13.534 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.346 7.876 -13.425 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.215 8.321 -15.904 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.783 7.315 -15.995 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.759 6.085 -16.621 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.092 5.428 -15.205 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.480 6.402 -15.117 1.00 1.00 H new ATOM 155 N ASN A 87 -3.908 11.904 -14.123 1.00 1.00 N ATOM 156 CA ASN A 87 -4.059 13.169 -14.847 1.00 1.00 C ATOM 157 C ASN A 87 -5.011 13.043 -16.061 1.00 1.00 C ATOM 158 O ASN A 87 -4.635 12.426 -17.062 1.00 1.00 O ATOM 159 CB ASN A 87 -2.656 13.648 -15.238 1.00 1.00 C ATOM 160 CG ASN A 87 -2.642 15.028 -15.863 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.596 15.491 -16.467 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.568 15.752 -15.700 1.00 1.00 N ATOM 0 H ASN A 87 -3.331 11.218 -14.609 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.533 13.912 -14.206 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.022 13.653 -14.351 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.219 12.936 -15.938 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.529 16.699 -16.077 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.767 15.371 -15.196 1.00 1.00 H new ATOM 169 N PRO A 88 -6.217 13.656 -16.022 1.00 1.00 N ATOM 170 CA PRO A 88 -7.171 13.683 -17.136 1.00 1.00 C ATOM 171 C PRO A 88 -6.614 14.181 -18.484 1.00 1.00 C ATOM 172 O PRO A 88 -7.111 13.782 -19.539 1.00 1.00 O ATOM 173 CB PRO A 88 -8.311 14.597 -16.671 1.00 1.00 C ATOM 174 CG PRO A 88 -8.272 14.492 -15.151 1.00 1.00 C ATOM 175 CD PRO A 88 -6.783 14.342 -14.867 1.00 1.00 C ATOM 0 HA PRO A 88 -7.476 12.659 -17.350 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.160 15.624 -17.004 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.272 14.271 -17.069 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.689 15.378 -14.673 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.842 13.636 -14.789 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.314 15.315 -14.724 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.616 13.770 -13.954 1.00 1.00 H new ATOM 183 N HIS A 89 -5.593 15.052 -18.462 1.00 1.00 N ATOM 184 CA HIS A 89 -5.029 15.714 -19.653 1.00 1.00 C ATOM 185 C HIS A 89 -3.942 14.900 -20.375 1.00 1.00 C ATOM 186 O HIS A 89 -3.650 15.183 -21.538 1.00 1.00 O ATOM 187 CB HIS A 89 -4.498 17.100 -19.250 1.00 1.00 C ATOM 188 CG HIS A 89 -5.530 17.950 -18.547 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.557 18.652 -19.155 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.622 18.160 -17.198 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.262 19.278 -18.188 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.708 18.992 -16.990 1.00 1.00 N ATOM 0 H HIS A 89 -5.125 15.323 -17.597 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.838 15.807 -20.378 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.634 16.975 -18.598 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.152 17.623 -20.142 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -4.970 17.753 -16.439 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.127 19.905 -18.347 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.035 19.332 -16.085 1.00 1.00 H new ATOM 201 N THR A 90 -3.352 13.899 -19.712 1.00 1.00 N ATOM 202 CA THR A 90 -2.204 13.119 -20.226 1.00 1.00 C ATOM 203 C THR A 90 -2.401 11.601 -20.157 1.00 1.00 C ATOM 204 O THR A 90 -1.755 10.865 -20.907 1.00 1.00 O ATOM 205 CB THR A 90 -0.924 13.460 -19.452 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.065 13.005 -18.127 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.642 14.956 -19.360 1.00 1.00 C ATOM 0 H THR A 90 -3.659 13.598 -18.787 1.00 1.00 H new ATOM 0 HA THR A 90 -2.122 13.402 -21.276 1.00 1.00 H new ATOM 0 HB THR A 90 -0.106 12.985 -19.994 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.259 13.229 -17.617 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.278 15.119 -18.799 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.533 15.368 -20.363 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.469 15.452 -18.852 1.00 1.00 H new ATOM 215 N GLY A 91 -3.284 11.116 -19.275 1.00 1.00 N ATOM 216 CA GLY A 91 -3.469 9.691 -18.992 1.00 1.00 C ATOM 217 C GLY A 91 -2.358 9.071 -18.127 1.00 1.00 C ATOM 218 O GLY A 91 -2.330 7.852 -17.967 1.00 1.00 O ATOM 0 H GLY A 91 -3.901 11.717 -18.728 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.426 9.553 -18.488 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.525 9.149 -19.936 1.00 1.00 H new ATOM 222 N GLU A 92 -1.440 9.875 -17.575 1.00 1.00 N ATOM 223 CA GLU A 92 -0.426 9.429 -16.633 1.00 1.00 C ATOM 224 C GLU A 92 -1.018 9.279 -15.235 1.00 1.00 C ATOM 225 O GLU A 92 -2.007 9.905 -14.852 1.00 1.00 O ATOM 226 CB GLU A 92 0.758 10.406 -16.569 1.00 1.00 C ATOM 227 CG GLU A 92 1.726 10.225 -17.733 1.00 1.00 C ATOM 228 CD GLU A 92 2.730 9.081 -17.479 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.329 7.890 -17.494 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.935 9.361 -17.269 1.00 1.00 O ATOM 0 H GLU A 92 -1.387 10.873 -17.780 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.066 8.463 -16.988 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.382 11.429 -16.569 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.293 10.263 -15.630 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.163 10.018 -18.643 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.270 11.155 -17.899 1.00 1.00 H new ATOM 237 N VAL A 93 -0.337 8.454 -14.458 1.00 1.00 N ATOM 238 CA VAL A 93 -0.632 8.103 -13.071 1.00 1.00 C ATOM 239 C VAL A 93 0.667 8.105 -12.255 1.00 1.00 C ATOM 240 O VAL A 93 1.764 7.893 -12.774 1.00 1.00 O ATOM 241 CB VAL A 93 -1.303 6.722 -13.007 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.844 6.341 -11.615 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.478 6.627 -13.993 1.00 1.00 C ATOM 0 H VAL A 93 0.496 7.976 -14.800 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.317 8.839 -12.650 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.504 6.028 -13.266 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.301 5.352 -11.660 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.024 6.329 -10.897 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.590 7.071 -11.302 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.932 5.638 -13.924 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.221 7.385 -13.747 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.115 6.790 -15.008 1.00 1.00 H new ATOM 253 N ILE A 94 0.516 8.327 -10.954 1.00 1.00 N ATOM 254 CA ILE A 94 1.561 8.340 -9.928 1.00 1.00 C ATOM 255 C ILE A 94 1.002 7.754 -8.629 1.00 1.00 C ATOM 256 O ILE A 94 -0.208 7.657 -8.442 1.00 1.00 O ATOM 257 CB ILE A 94 2.100 9.762 -9.608 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.520 10.907 -10.462 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.638 9.765 -9.650 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.887 12.283 -9.909 1.00 1.00 C ATOM 0 H ILE A 94 -0.404 8.516 -10.557 1.00 1.00 H new ATOM 0 HA ILE A 94 2.386 7.750 -10.327 1.00 1.00 H new ATOM 0 HB ILE A 94 1.746 9.980 -8.600 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.888 10.818 -11.484 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.435 10.812 -10.505 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.006 10.766 -9.424 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.024 9.062 -8.912 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.975 9.470 -10.643 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.456 13.057 -10.544 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.496 12.385 -8.897 1.00 1.00 H new ATOM 0 HD13 ILE A 94 2.972 12.391 -9.891 1.00 1.00 H new ATOM 272 N GLU A 95 1.903 7.472 -7.699 1.00 1.00 N ATOM 273 CA GLU A 95 1.662 7.019 -6.328 1.00 1.00 C ATOM 274 C GLU A 95 2.758 7.576 -5.413 1.00 1.00 C ATOM 275 O GLU A 95 3.945 7.316 -5.636 1.00 1.00 O ATOM 276 CB GLU A 95 1.724 5.488 -6.279 1.00 1.00 C ATOM 277 CG GLU A 95 0.421 4.829 -6.728 1.00 1.00 C ATOM 278 CD GLU A 95 0.568 3.295 -6.815 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.877 2.643 -5.788 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.371 2.731 -7.921 1.00 1.00 O ATOM 0 H GLU A 95 2.900 7.559 -7.894 1.00 1.00 H new ATOM 0 HA GLU A 95 0.682 7.366 -6.000 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.539 5.141 -6.914 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.955 5.170 -5.262 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.376 5.081 -6.028 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.128 5.224 -7.701 1.00 1.00 H new ATOM 287 N THR A 96 2.374 8.354 -4.401 1.00 1.00 N ATOM 288 CA THR A 96 3.311 8.979 -3.447 1.00 1.00 C ATOM 289 C THR A 96 2.663 9.067 -2.059 1.00 1.00 C ATOM 290 O THR A 96 1.438 9.126 -1.944 1.00 1.00 O ATOM 291 CB THR A 96 3.803 10.376 -3.919 1.00 1.00 C ATOM 292 OG1 THR A 96 3.196 11.423 -3.189 1.00 1.00 O ATOM 293 CG2 THR A 96 3.551 10.712 -5.400 1.00 1.00 C ATOM 0 H THR A 96 1.396 8.575 -4.212 1.00 1.00 H new ATOM 0 HA THR A 96 4.195 8.343 -3.393 1.00 1.00 H new ATOM 0 HB THR A 96 4.878 10.305 -3.751 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.531 12.285 -3.513 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.934 11.709 -5.617 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.059 9.982 -6.030 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.480 10.683 -5.603 1.00 1.00 H new ATOM 301 N LYS A 97 3.458 9.074 -0.986 1.00 1.00 N ATOM 302 CA LYS A 97 2.982 9.238 0.402 1.00 1.00 C ATOM 303 C LYS A 97 3.071 10.710 0.864 1.00 1.00 C ATOM 304 O LYS A 97 2.891 11.001 2.048 1.00 1.00 O ATOM 305 CB LYS A 97 3.798 8.325 1.331 1.00 1.00 C ATOM 306 CG LYS A 97 3.885 6.848 0.889 1.00 1.00 C ATOM 307 CD LYS A 97 5.021 6.103 1.609 1.00 1.00 C ATOM 308 CE LYS A 97 5.390 4.808 0.867 1.00 1.00 C ATOM 309 NZ LYS A 97 6.865 4.585 0.867 1.00 1.00 N ATOM 0 H LYS A 97 4.470 8.964 -1.052 1.00 1.00 H new ATOM 0 HA LYS A 97 1.931 8.952 0.444 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.809 8.724 1.410 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.361 8.364 2.329 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.937 6.351 1.094 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.044 6.800 -0.188 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.897 6.748 1.678 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.717 5.868 2.629 1.00 1.00 H new ATOM 0 HE2 LYS A 97 4.892 3.961 1.339 1.00 1.00 H new ATOM 0 HE3 LYS A 97 5.028 4.859 -0.160 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 7.083 3.704 0.359 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 7.337 5.383 0.395 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 7.205 4.513 1.847 1.00 1.00 H new ATOM 323 N GLY A 98 3.402 11.612 -0.065 1.00 1.00 N ATOM 324 CA GLY A 98 3.693 13.026 0.148 1.00 1.00 C ATOM 325 C GLY A 98 4.989 13.489 -0.523 1.00 1.00 C ATOM 326 O GLY A 98 5.578 12.794 -1.359 1.00 1.00 O ATOM 0 H GLY A 98 3.478 11.353 -1.049 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.863 13.621 -0.233 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.758 13.218 1.219 1.00 1.00 H new ATOM 330 N GLY A 99 5.425 14.683 -0.126 1.00 1.00 N ATOM 331 CA GLY A 99 6.724 15.263 -0.449 1.00 1.00 C ATOM 332 C GLY A 99 6.930 15.791 -1.877 1.00 1.00 C ATOM 333 O GLY A 99 6.138 15.582 -2.801 1.00 1.00 O ATOM 0 H GLY A 99 4.856 15.299 0.455 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.907 16.085 0.243 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.487 14.508 -0.256 1.00 1.00 H new ATOM 337 N ASN A 100 8.056 16.486 -2.035 1.00 1.00 N ATOM 338 CA ASN A 100 8.661 16.936 -3.287 1.00 1.00 C ATOM 339 C ASN A 100 8.924 15.706 -4.190 1.00 1.00 C ATOM 340 O ASN A 100 9.866 14.943 -3.964 1.00 1.00 O ATOM 341 CB ASN A 100 9.925 17.736 -2.884 1.00 1.00 C ATOM 342 CG ASN A 100 10.998 17.932 -3.944 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.815 17.741 -5.140 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.167 18.341 -3.500 1.00 1.00 N ATOM 0 H ASN A 100 8.611 16.771 -1.228 1.00 1.00 H new ATOM 0 HA ASN A 100 8.023 17.590 -3.882 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.606 18.721 -2.542 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.382 17.235 -2.031 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.933 18.502 -4.154 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.307 18.497 -2.502 1.00 1.00 H new ATOM 351 N HIS A 101 8.039 15.485 -5.176 1.00 1.00 N ATOM 352 CA HIS A 101 8.124 14.402 -6.172 1.00 1.00 C ATOM 353 C HIS A 101 7.934 14.976 -7.586 1.00 1.00 C ATOM 354 O HIS A 101 6.978 15.715 -7.814 1.00 1.00 O ATOM 355 CB HIS A 101 7.106 13.307 -5.793 1.00 1.00 C ATOM 356 CG HIS A 101 7.307 12.016 -6.552 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.285 11.060 -6.316 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.546 11.580 -7.602 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.119 10.065 -7.213 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.071 10.361 -8.007 1.00 1.00 N ATOM 0 H HIS A 101 7.217 16.075 -5.307 1.00 1.00 H new ATOM 0 HA HIS A 101 9.109 13.936 -6.174 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.179 13.107 -4.724 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.098 13.677 -5.980 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.697 12.089 -8.034 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.728 9.176 -7.283 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.723 9.787 -8.775 1.00 1.00 H new ATOM 369 N LYS A 102 8.808 14.620 -8.540 1.00 1.00 N ATOM 370 CA LYS A 102 8.910 15.251 -9.877 1.00 1.00 C ATOM 371 C LYS A 102 7.588 15.419 -10.638 1.00 1.00 C ATOM 372 O LYS A 102 7.121 16.543 -10.770 1.00 1.00 O ATOM 373 CB LYS A 102 10.004 14.557 -10.698 1.00 1.00 C ATOM 374 CG LYS A 102 10.401 15.471 -11.871 1.00 1.00 C ATOM 375 CD LYS A 102 11.613 14.941 -12.631 1.00 1.00 C ATOM 376 CE LYS A 102 12.898 15.002 -11.790 1.00 1.00 C ATOM 377 NZ LYS A 102 14.089 14.555 -12.558 1.00 1.00 N ATOM 0 H LYS A 102 9.483 13.867 -8.406 1.00 1.00 H new ATOM 0 HA LYS A 102 9.202 16.287 -9.703 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.871 14.349 -10.071 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.644 13.598 -11.072 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.558 15.567 -12.556 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.620 16.470 -11.493 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.428 13.910 -12.934 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.750 15.522 -13.543 1.00 1.00 H new ATOM 0 HE2 LYS A 102 13.054 16.023 -11.441 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.782 14.376 -10.905 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.933 14.612 -11.953 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.952 13.572 -12.870 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.216 15.167 -13.389 1.00 1.00 H new ATOM 391 N THR A 103 6.943 14.332 -11.072 1.00 1.00 N ATOM 392 CA THR A 103 5.715 14.408 -11.903 1.00 1.00 C ATOM 393 C THR A 103 4.585 15.153 -11.192 1.00 1.00 C ATOM 394 O THR A 103 3.919 16.003 -11.781 1.00 1.00 O ATOM 395 CB THR A 103 5.235 13.012 -12.328 1.00 1.00 C ATOM 396 OG1 THR A 103 6.297 12.326 -12.959 1.00 1.00 O ATOM 397 CG2 THR A 103 4.064 13.115 -13.305 1.00 1.00 C ATOM 0 H THR A 103 7.245 13.380 -10.866 1.00 1.00 H new ATOM 0 HA THR A 103 5.983 14.972 -12.796 1.00 1.00 H new ATOM 0 HB THR A 103 4.908 12.473 -11.439 1.00 1.00 H new ATOM 0 HG1 THR A 103 5.995 11.434 -13.230 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.741 12.114 -13.592 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.237 13.640 -12.828 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.378 13.664 -14.193 1.00 1.00 H new ATOM 405 N LEU A 104 4.426 14.889 -9.887 1.00 1.00 N ATOM 406 CA LEU A 104 3.436 15.551 -9.033 1.00 1.00 C ATOM 407 C LEU A 104 3.632 17.078 -9.011 1.00 1.00 C ATOM 408 O LEU A 104 2.656 17.825 -9.082 1.00 1.00 O ATOM 409 CB LEU A 104 3.530 14.906 -7.632 1.00 1.00 C ATOM 410 CG LEU A 104 2.507 15.394 -6.591 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.069 15.175 -7.054 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.705 14.633 -5.279 1.00 1.00 C ATOM 0 H LEU A 104 4.991 14.200 -9.391 1.00 1.00 H new ATOM 0 HA LEU A 104 2.430 15.408 -9.427 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.418 13.827 -7.743 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.531 15.084 -7.239 1.00 1.00 H new ATOM 0 HG LEU A 104 2.672 16.463 -6.455 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.382 15.534 -6.288 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.898 15.723 -7.981 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.899 14.112 -7.224 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.979 14.981 -4.544 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.564 13.566 -5.452 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.713 14.809 -4.905 1.00 1.00 H new ATOM 424 N LYS A 105 4.888 17.552 -8.988 1.00 1.00 N ATOM 425 CA LYS A 105 5.213 18.985 -9.058 1.00 1.00 C ATOM 426 C LYS A 105 4.885 19.588 -10.424 1.00 1.00 C ATOM 427 O LYS A 105 4.398 20.714 -10.478 1.00 1.00 O ATOM 428 CB LYS A 105 6.689 19.202 -8.662 1.00 1.00 C ATOM 429 CG LYS A 105 7.166 20.669 -8.721 1.00 1.00 C ATOM 430 CD LYS A 105 6.406 21.656 -7.818 1.00 1.00 C ATOM 431 CE LYS A 105 6.724 21.439 -6.330 1.00 1.00 C ATOM 432 NZ LYS A 105 5.954 22.379 -5.466 1.00 1.00 N ATOM 0 H LYS A 105 5.709 16.950 -8.920 1.00 1.00 H new ATOM 0 HA LYS A 105 4.583 19.516 -8.345 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.838 18.827 -7.650 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.319 18.603 -9.320 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.222 20.699 -8.453 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.089 21.015 -9.752 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.665 22.677 -8.099 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.334 21.543 -7.980 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.489 20.412 -6.052 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.792 21.578 -6.161 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.191 22.207 -4.468 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.198 23.359 -5.716 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 4.935 22.228 -5.611 1.00 1.00 H new ATOM 446 N GLU A 106 5.063 18.852 -11.525 1.00 1.00 N ATOM 447 CA GLU A 106 4.747 19.372 -12.859 1.00 1.00 C ATOM 448 C GLU A 106 3.253 19.581 -13.015 1.00 1.00 C ATOM 449 O GLU A 106 2.803 20.603 -13.517 1.00 1.00 O ATOM 450 CB GLU A 106 5.197 18.436 -13.982 1.00 1.00 C ATOM 451 CG GLU A 106 6.618 17.928 -13.805 1.00 1.00 C ATOM 452 CD GLU A 106 7.163 17.312 -15.106 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.953 16.099 -15.349 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.808 18.043 -15.898 1.00 1.00 O ATOM 0 H GLU A 106 5.423 17.898 -11.520 1.00 1.00 H new ATOM 0 HA GLU A 106 5.288 20.315 -12.942 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.517 17.585 -14.031 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.121 18.960 -14.935 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.263 18.749 -13.492 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.643 17.183 -13.010 1.00 1.00 H new ATOM 461 N TRP A 107 2.470 18.628 -12.522 1.00 1.00 N ATOM 462 CA TRP A 107 1.009 18.735 -12.560 1.00 1.00 C ATOM 463 C TRP A 107 0.482 19.932 -11.748 1.00 1.00 C ATOM 464 O TRP A 107 -0.433 20.627 -12.190 1.00 1.00 O ATOM 465 CB TRP A 107 0.369 17.431 -12.085 1.00 1.00 C ATOM 466 CG TRP A 107 0.620 16.188 -12.884 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.448 16.039 -13.948 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.033 14.873 -12.654 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.418 14.727 -14.377 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.607 13.956 -13.580 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.926 14.362 -11.755 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.306 12.592 -13.569 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.287 13.003 -11.780 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.658 12.115 -12.670 1.00 1.00 C ATOM 0 H TRP A 107 2.818 17.772 -12.091 1.00 1.00 H new ATOM 0 HA TRP A 107 0.726 18.914 -13.597 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.707 17.246 -11.066 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.709 17.586 -12.040 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.040 16.826 -14.392 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.933 14.375 -15.184 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.389 15.023 -11.038 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.809 11.915 -14.243 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.053 12.639 -11.111 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.917 11.067 -12.661 1.00 1.00 H new ATOM 485 N LYS A 108 1.099 20.229 -10.593 1.00 1.00 N ATOM 486 CA LYS A 108 0.790 21.445 -9.819 1.00 1.00 C ATOM 487 C LYS A 108 1.174 22.729 -10.564 1.00 1.00 C ATOM 488 O LYS A 108 0.467 23.725 -10.450 1.00 1.00 O ATOM 489 CB LYS A 108 1.505 21.433 -8.464 1.00 1.00 C ATOM 490 CG LYS A 108 0.922 20.381 -7.521 1.00 1.00 C ATOM 491 CD LYS A 108 1.543 20.563 -6.135 1.00 1.00 C ATOM 492 CE LYS A 108 1.126 19.402 -5.226 1.00 1.00 C ATOM 493 NZ LYS A 108 1.603 19.616 -3.839 1.00 1.00 N ATOM 0 H LYS A 108 1.818 19.641 -10.172 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.290 21.440 -9.672 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.566 21.236 -8.615 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.426 22.418 -8.003 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.162 20.483 -7.465 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.129 19.380 -7.899 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.629 20.603 -6.215 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.220 21.510 -5.703 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.040 19.304 -5.230 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.532 18.468 -5.614 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.308 18.816 -3.243 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.641 19.686 -3.836 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.196 20.496 -3.464 1.00 1.00 H new ATOM 507 N ALA A 109 2.258 22.704 -11.345 1.00 1.00 N ATOM 508 CA ALA A 109 2.670 23.837 -12.163 1.00 1.00 C ATOM 509 C ALA A 109 1.685 24.074 -13.320 1.00 1.00 C ATOM 510 O ALA A 109 1.229 25.195 -13.559 1.00 1.00 O ATOM 511 CB ALA A 109 4.064 23.549 -12.737 1.00 1.00 C ATOM 0 H ALA A 109 2.872 21.894 -11.424 1.00 1.00 H new ATOM 0 HA ALA A 109 2.687 24.731 -11.540 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.385 24.390 -13.352 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.771 23.406 -11.920 1.00 1.00 H new ATOM 0 HB3 ALA A 109 4.027 22.646 -13.347 1.00 1.00 H new ATOM 517 N LYS A 110 1.371 22.985 -14.032 1.00 1.00 N ATOM 518 CA LYS A 110 0.642 22.965 -15.289 1.00 1.00 C ATOM 519 C LYS A 110 -0.866 23.221 -15.157 1.00 1.00 C ATOM 520 O LYS A 110 -1.437 23.873 -16.032 1.00 1.00 O ATOM 521 CB LYS A 110 0.919 21.632 -16.004 1.00 1.00 C ATOM 522 CG LYS A 110 2.326 21.598 -16.636 1.00 1.00 C ATOM 523 CD LYS A 110 2.656 20.244 -17.281 1.00 1.00 C ATOM 524 CE LYS A 110 1.891 20.003 -18.596 1.00 1.00 C ATOM 525 NZ LYS A 110 2.472 20.764 -19.745 1.00 1.00 N ATOM 0 H LYS A 110 1.636 22.049 -13.724 1.00 1.00 H new ATOM 0 HA LYS A 110 1.009 23.803 -15.882 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.821 20.812 -15.293 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.169 21.473 -16.779 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.400 22.382 -17.390 1.00 1.00 H new ATOM 0 HG3 LYS A 110 3.069 21.821 -15.870 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.727 20.191 -17.475 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.420 19.445 -16.578 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.900 18.938 -18.828 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.848 20.291 -18.464 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.922 20.568 -20.605 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.440 21.783 -19.538 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.459 20.472 -19.891 1.00 1.00 H new ATOM 539 N TRP A 111 -1.492 22.754 -14.067 1.00 1.00 N ATOM 540 CA TRP A 111 -2.949 22.853 -13.844 1.00 1.00 C ATOM 541 C TRP A 111 -3.331 23.359 -12.441 1.00 1.00 C ATOM 542 O TRP A 111 -4.162 24.264 -12.337 1.00 1.00 O ATOM 543 CB TRP A 111 -3.615 21.500 -14.139 1.00 1.00 C ATOM 544 CG TRP A 111 -3.407 20.977 -15.532 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.092 21.355 -16.636 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.409 20.023 -16.003 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.585 20.705 -17.748 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.533 19.878 -17.417 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.395 19.281 -15.368 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.692 19.034 -18.159 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.513 18.470 -16.110 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.676 18.321 -17.498 1.00 1.00 C ATOM 0 H TRP A 111 -0.998 22.291 -13.304 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.321 23.608 -14.537 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.235 20.764 -13.431 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.686 21.593 -13.959 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -4.911 22.058 -16.648 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -3.945 20.823 -18.695 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.291 19.334 -14.294 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.824 18.933 -19.226 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.295 17.959 -15.608 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.025 17.663 -18.054 1.00 1.00 H new ATOM 563 N GLY A 112 -2.714 22.834 -11.371 1.00 1.00 N ATOM 564 CA GLY A 112 -2.832 23.380 -10.002 1.00 1.00 C ATOM 565 C GLY A 112 -2.981 22.329 -8.895 1.00 1.00 C ATOM 566 O GLY A 112 -3.514 21.250 -9.148 1.00 1.00 O ATOM 0 H GLY A 112 -2.113 22.012 -11.428 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.950 23.985 -9.791 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.693 24.048 -9.966 1.00 1.00 H new ATOM 570 N PRO A 113 -2.577 22.623 -7.643 1.00 1.00 N ATOM 571 CA PRO A 113 -2.704 21.684 -6.522 1.00 1.00 C ATOM 572 C PRO A 113 -4.152 21.293 -6.198 1.00 1.00 C ATOM 573 O PRO A 113 -4.409 20.142 -5.862 1.00 1.00 O ATOM 574 CB PRO A 113 -2.006 22.350 -5.331 1.00 1.00 C ATOM 575 CG PRO A 113 -1.982 23.833 -5.688 1.00 1.00 C ATOM 576 CD PRO A 113 -1.924 23.850 -7.210 1.00 1.00 C ATOM 0 HA PRO A 113 -2.238 20.734 -6.782 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.549 22.173 -4.402 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.998 21.958 -5.191 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.869 24.346 -5.318 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.118 24.334 -5.251 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.432 24.727 -7.611 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.893 23.890 -7.562 1.00 1.00 H new ATOM 584 N GLU A 114 -5.117 22.200 -6.379 1.00 1.00 N ATOM 585 CA GLU A 114 -6.541 21.922 -6.153 1.00 1.00 C ATOM 586 C GLU A 114 -7.043 20.811 -7.074 1.00 1.00 C ATOM 587 O GLU A 114 -7.704 19.863 -6.648 1.00 1.00 O ATOM 588 CB GLU A 114 -7.374 23.175 -6.438 1.00 1.00 C ATOM 589 CG GLU A 114 -6.815 24.453 -5.815 1.00 1.00 C ATOM 590 CD GLU A 114 -7.824 25.614 -5.927 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.807 26.343 -6.951 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.639 25.812 -4.992 1.00 1.00 O ATOM 0 H GLU A 114 -4.932 23.154 -6.688 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.648 21.613 -5.113 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.447 23.312 -7.517 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.387 23.016 -6.068 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.576 24.275 -4.767 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.885 24.727 -6.312 1.00 1.00 H new ATOM 599 N ALA A 115 -6.667 20.936 -8.346 1.00 1.00 N ATOM 600 CA ALA A 115 -6.941 19.971 -9.397 1.00 1.00 C ATOM 601 C ALA A 115 -6.316 18.618 -9.041 1.00 1.00 C ATOM 602 O ALA A 115 -6.993 17.598 -8.939 1.00 1.00 O ATOM 603 CB ALA A 115 -6.356 20.507 -10.712 1.00 1.00 C ATOM 0 H ALA A 115 -6.143 21.745 -8.680 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.016 19.828 -9.506 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.552 19.795 -11.514 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.820 21.463 -10.954 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.280 20.643 -10.603 1.00 1.00 H new ATOM 609 N VAL A 116 -5.011 18.659 -8.779 1.00 1.00 N ATOM 610 CA VAL A 116 -4.164 17.507 -8.521 1.00 1.00 C ATOM 611 C VAL A 116 -4.663 16.688 -7.331 1.00 1.00 C ATOM 612 O VAL A 116 -4.819 15.474 -7.441 1.00 1.00 O ATOM 613 CB VAL A 116 -2.719 18.000 -8.341 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.751 16.985 -7.732 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.181 18.417 -9.714 1.00 1.00 C ATOM 0 H VAL A 116 -4.496 19.539 -8.740 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.200 16.824 -9.370 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.770 18.824 -7.630 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.760 17.432 -7.648 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.103 16.695 -6.742 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.698 16.104 -8.371 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.155 18.771 -9.611 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.203 17.561 -10.389 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.801 19.216 -10.121 1.00 1.00 H new ATOM 625 N GLU A 117 -4.975 17.341 -6.209 1.00 1.00 N ATOM 626 CA GLU A 117 -5.541 16.676 -5.031 1.00 1.00 C ATOM 627 C GLU A 117 -6.959 16.141 -5.294 1.00 1.00 C ATOM 628 O GLU A 117 -7.311 15.071 -4.794 1.00 1.00 O ATOM 629 CB GLU A 117 -5.592 17.647 -3.843 1.00 1.00 C ATOM 630 CG GLU A 117 -4.209 18.000 -3.281 1.00 1.00 C ATOM 631 CD GLU A 117 -4.359 18.925 -2.055 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.761 18.434 -0.971 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.100 20.150 -2.161 1.00 1.00 O ATOM 0 H GLU A 117 -4.843 18.345 -6.091 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.890 15.832 -4.802 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.094 18.563 -4.154 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.196 17.207 -3.050 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.679 17.090 -2.998 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.610 18.492 -4.048 1.00 1.00 H new ATOM 640 N SER A 118 -7.768 16.840 -6.101 1.00 1.00 N ATOM 641 CA SER A 118 -9.130 16.397 -6.451 1.00 1.00 C ATOM 642 C SER A 118 -9.133 15.131 -7.318 1.00 1.00 C ATOM 643 O SER A 118 -10.049 14.314 -7.211 1.00 1.00 O ATOM 644 CB SER A 118 -9.925 17.493 -7.174 1.00 1.00 C ATOM 645 OG SER A 118 -10.079 18.641 -6.356 1.00 1.00 O ATOM 0 H SER A 118 -7.501 17.726 -6.530 1.00 1.00 H new ATOM 0 HA SER A 118 -9.611 16.171 -5.499 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.414 17.767 -8.097 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.906 17.109 -7.454 1.00 1.00 H new ATOM 0 HG SER A 118 -9.362 19.280 -6.551 1.00 1.00 H new ATOM 651 N TRP A 119 -8.098 14.934 -8.140 1.00 1.00 N ATOM 652 CA TRP A 119 -7.893 13.715 -8.928 1.00 1.00 C ATOM 653 C TRP A 119 -7.414 12.503 -8.099 1.00 1.00 C ATOM 654 O TRP A 119 -7.352 11.394 -8.640 1.00 1.00 O ATOM 655 CB TRP A 119 -6.865 13.968 -10.043 1.00 1.00 C ATOM 656 CG TRP A 119 -7.031 15.146 -10.959 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.188 15.768 -11.282 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.983 15.846 -11.706 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.926 16.819 -12.140 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.584 16.915 -12.433 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.586 15.682 -11.851 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.842 17.786 -13.245 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.831 16.541 -12.675 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.454 17.595 -13.367 1.00 1.00 C ATOM 0 H TRP A 119 -7.366 15.630 -8.279 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.873 13.468 -9.336 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.888 14.060 -9.569 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.834 13.074 -10.666 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.167 15.486 -10.924 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.639 17.447 -12.511 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.088 14.884 -11.321 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.331 18.593 -13.770 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.767 16.389 -12.776 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.869 18.255 -13.990 1.00 1.00 H new ATOM 675 N ALA A 120 -7.017 12.679 -6.828 1.00 1.00 N ATOM 676 CA ALA A 120 -6.381 11.630 -6.050 1.00 1.00 C ATOM 677 C ALA A 120 -7.318 10.486 -5.620 1.00 1.00 C ATOM 678 O ALA A 120 -8.550 10.549 -5.652 1.00 1.00 O ATOM 679 CB ALA A 120 -5.651 12.220 -4.832 1.00 1.00 C ATOM 0 H ALA A 120 -7.133 13.556 -6.321 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.659 11.172 -6.726 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.182 11.416 -4.264 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.886 12.919 -5.170 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.366 12.743 -4.197 1.00 1.00 H new ATOM 685 N THR A 121 -6.637 9.460 -5.138 1.00 1.00 N ATOM 686 CA THR A 121 -7.103 8.135 -4.702 1.00 1.00 C ATOM 687 C THR A 121 -6.257 7.710 -3.512 1.00 1.00 C ATOM 688 O THR A 121 -5.057 7.951 -3.512 1.00 1.00 O ATOM 689 CB THR A 121 -6.884 7.137 -5.841 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.598 7.524 -6.999 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.382 5.752 -5.445 1.00 1.00 C ATOM 0 H THR A 121 -5.626 9.535 -5.026 1.00 1.00 H new ATOM 0 HA THR A 121 -8.159 8.167 -4.434 1.00 1.00 H new ATOM 0 HB THR A 121 -5.813 7.118 -6.045 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.441 6.872 -7.713 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.217 5.057 -6.268 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.838 5.408 -4.565 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.447 5.799 -5.218 1.00 1.00 H new ATOM 699 N LEU A 122 -6.838 7.048 -2.516 1.00 1.00 N ATOM 700 CA LEU A 122 -6.148 6.657 -1.278 1.00 1.00 C ATOM 701 C LEU A 122 -5.901 5.143 -1.282 1.00 1.00 C ATOM 702 O LEU A 122 -6.829 4.348 -1.444 1.00 1.00 O ATOM 703 CB LEU A 122 -6.981 7.151 -0.082 1.00 1.00 C ATOM 704 CG LEU A 122 -6.171 7.372 1.211 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.084 7.963 2.285 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.539 6.099 1.778 1.00 1.00 C ATOM 0 H LEU A 122 -7.816 6.761 -2.541 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.164 7.120 -1.200 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.468 8.087 -0.356 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.771 6.428 0.118 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.358 8.046 0.942 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.514 8.120 3.201 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.484 8.916 1.938 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.906 7.275 2.483 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -4.987 6.340 2.687 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.321 5.376 2.010 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.857 5.672 1.042 1.00 1.00 H new ATOM 718 N LEU A 123 -4.632 4.765 -1.124 1.00 1.00 N ATOM 719 CA LEU A 123 -4.111 3.405 -1.228 1.00 1.00 C ATOM 720 C LEU A 123 -3.435 2.973 0.084 1.00 1.00 C ATOM 721 O LEU A 123 -2.561 3.656 0.621 1.00 1.00 O ATOM 722 CB LEU A 123 -3.141 3.343 -2.420 1.00 1.00 C ATOM 723 CG LEU A 123 -3.761 3.717 -3.775 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.682 3.586 -4.838 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.924 2.807 -4.176 1.00 1.00 C ATOM 0 H LEU A 123 -3.899 5.441 -0.907 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.929 2.705 -1.399 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.302 4.011 -2.223 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.735 2.334 -2.488 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.149 4.732 -3.688 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.097 3.846 -5.812 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.857 4.258 -4.604 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.318 2.559 -4.862 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.318 3.124 -5.142 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.573 1.778 -4.247 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.711 2.870 -3.425 1.00 1.00 H new