USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 20 THR OG1 : rot 143:sc= -2.07! USER MOD Set 1.2: A 29 ASN :FLIP amide:sc= 0.837 F(o=-4.6!,f=-1.2) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -1.77! C(o=-2.4!,f=-19!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -147:sc= -0.671! (180deg=-2.62!) USER MOD Single : A 1 GLY N :NH3+ -126:sc= -0.717! (180deg=-6.29!) USER MOD Single : A 2 SER OG : rot 172:sc= 1 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= 0.156! (180deg=-1.9!) USER MOD Single : A 23 ASN : amide:sc= -2.43! C(o=-2.4!,f=-4.2!) USER MOD Single : A 27 LYS NZ :NH3+ -109:sc= -1.97! (180deg=-9.67!) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= 0.229! (180deg=-0.801!) USER MOD Single : A 33 LYS NZ :NH3+ -152:sc= -2.24! (180deg=-4.32!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.718 14.570 -5.384 1.00 1.17 N ATOM 2 CA GLY A 1 1.571 13.498 -5.979 1.00 1.18 C ATOM 3 C GLY A 1 2.450 12.882 -4.895 1.00 0.84 C ATOM 4 O GLY A 1 3.669 13.031 -4.913 1.00 1.00 O ATOM 0 H1 GLY A 1 -0.280 14.384 -5.608 1.00 1.17 H new ATOM 0 H2 GLY A 1 0.845 14.582 -4.352 1.00 1.17 H new ATOM 0 H3 GLY A 1 0.995 15.492 -5.777 1.00 1.17 H new ATOM 0 HA2 GLY A 1 0.944 12.730 -6.433 1.00 1.18 H new ATOM 0 HA3 GLY A 1 2.192 13.912 -6.773 1.00 1.18 H new ATOM 10 N SER A 2 1.815 12.205 -3.947 1.00 0.57 N ATOM 11 CA SER A 2 2.534 11.574 -2.841 1.00 0.43 C ATOM 12 C SER A 2 3.371 10.387 -3.322 1.00 0.36 C ATOM 13 O SER A 2 3.048 9.749 -4.324 1.00 0.43 O ATOM 14 CB SER A 2 1.528 11.101 -1.794 1.00 0.62 C ATOM 15 OG SER A 2 2.216 10.647 -0.637 1.00 0.84 O ATOM 0 H SER A 2 0.803 12.077 -3.919 1.00 0.57 H new ATOM 0 HA SER A 2 3.212 12.309 -2.408 1.00 0.43 H new ATOM 0 HB2 SER A 2 0.853 11.915 -1.531 1.00 0.62 H new ATOM 0 HB3 SER A 2 0.915 10.298 -2.202 1.00 0.62 H new ATOM 0 HG SER A 2 1.570 10.463 0.077 1.00 0.84 H new ATOM 21 N VAL A 3 4.441 10.096 -2.588 1.00 0.32 N ATOM 22 CA VAL A 3 5.330 8.978 -2.928 1.00 0.30 C ATOM 23 C VAL A 3 5.018 7.767 -2.047 1.00 0.23 C ATOM 24 O VAL A 3 5.330 6.623 -2.394 1.00 0.22 O ATOM 25 CB VAL A 3 6.799 9.387 -2.731 1.00 0.39 C ATOM 26 CG1 VAL A 3 7.635 8.883 -3.911 1.00 0.84 C ATOM 27 CG2 VAL A 3 6.913 10.916 -2.650 1.00 0.93 C ATOM 0 H VAL A 3 4.717 10.615 -1.754 1.00 0.32 H new ATOM 0 HA VAL A 3 5.167 8.715 -3.973 1.00 0.30 H new ATOM 0 HB VAL A 3 7.167 8.948 -1.804 1.00 0.39 H new ATOM 0 HG11 VAL A 3 8.676 9.174 -3.770 1.00 0.84 H new ATOM 0 HG12 VAL A 3 7.566 7.797 -3.968 1.00 0.84 H new ATOM 0 HG13 VAL A 3 7.259 9.319 -4.836 1.00 0.84 H new ATOM 0 HG21 VAL A 3 7.957 11.196 -2.510 1.00 0.93 H new ATOM 0 HG22 VAL A 3 6.539 11.358 -3.573 1.00 0.93 H new ATOM 0 HG23 VAL A 3 6.324 11.281 -1.809 1.00 0.93 H new ATOM 37 N GLY A 4 4.393 8.032 -0.904 1.00 0.25 N ATOM 38 CA GLY A 4 4.035 6.974 0.037 1.00 0.24 C ATOM 39 C GLY A 4 3.575 5.713 -0.683 1.00 0.19 C ATOM 40 O GLY A 4 3.990 4.609 -0.336 1.00 0.20 O ATOM 0 H GLY A 4 4.124 8.970 -0.606 1.00 0.25 H new ATOM 0 HA2 GLY A 4 4.894 6.741 0.667 1.00 0.24 H new ATOM 0 HA3 GLY A 4 3.242 7.326 0.697 1.00 0.24 H new ATOM 44 N CYS A 5 2.708 5.877 -1.684 1.00 0.22 N ATOM 45 CA CYS A 5 2.198 4.725 -2.426 1.00 0.21 C ATOM 46 C CYS A 5 3.332 3.920 -3.055 1.00 0.20 C ATOM 47 O CYS A 5 3.118 2.797 -3.501 1.00 0.27 O ATOM 48 CB CYS A 5 1.168 5.149 -3.482 1.00 0.25 C ATOM 49 SG CYS A 5 -0.432 4.407 -3.040 1.00 0.24 S ATOM 0 H CYS A 5 2.350 6.780 -1.995 1.00 0.22 H new ATOM 0 HA CYS A 5 1.690 4.077 -1.711 1.00 0.21 H new ATOM 0 HB2 CYS A 5 1.086 6.235 -3.520 1.00 0.25 H new ATOM 0 HB3 CYS A 5 1.480 4.818 -4.473 1.00 0.25 H new ATOM 54 N ALA A 6 4.544 4.470 -3.040 1.00 0.19 N ATOM 55 CA ALA A 6 5.702 3.751 -3.560 1.00 0.22 C ATOM 56 C ALA A 6 6.355 3.012 -2.393 1.00 0.21 C ATOM 57 O ALA A 6 6.628 1.803 -2.451 1.00 0.26 O ATOM 58 CB ALA A 6 6.694 4.730 -4.197 1.00 0.28 C ATOM 0 H ALA A 6 4.748 5.401 -2.677 1.00 0.19 H new ATOM 0 HA ALA A 6 5.395 3.043 -4.330 1.00 0.22 H new ATOM 0 HB1 ALA A 6 7.553 4.179 -4.581 1.00 0.28 H new ATOM 0 HB2 ALA A 6 6.207 5.260 -5.016 1.00 0.28 H new ATOM 0 HB3 ALA A 6 7.028 5.448 -3.448 1.00 0.28 H new ATOM 64 N GLU A 7 6.554 3.748 -1.309 1.00 0.19 N ATOM 65 CA GLU A 7 7.128 3.169 -0.101 1.00 0.21 C ATOM 66 C GLU A 7 6.137 2.189 0.524 1.00 0.22 C ATOM 67 O GLU A 7 6.514 1.108 0.966 1.00 0.31 O ATOM 68 CB GLU A 7 7.470 4.273 0.904 1.00 0.26 C ATOM 69 CG GLU A 7 8.601 5.148 0.349 1.00 0.30 C ATOM 70 CD GLU A 7 8.029 6.263 -0.519 1.00 0.55 C ATOM 71 OE1 GLU A 7 7.280 7.071 0.005 1.00 0.82 O ATOM 72 OE2 GLU A 7 8.346 6.292 -1.694 1.00 1.26 O ATOM 0 H GLU A 7 6.329 4.740 -1.240 1.00 0.19 H new ATOM 0 HA GLU A 7 8.042 2.637 -0.365 1.00 0.21 H new ATOM 0 HB2 GLU A 7 6.589 4.884 1.101 1.00 0.26 H new ATOM 0 HB3 GLU A 7 7.772 3.832 1.854 1.00 0.26 H new ATOM 0 HG2 GLU A 7 9.176 5.576 1.170 1.00 0.30 H new ATOM 0 HG3 GLU A 7 9.288 4.538 -0.237 1.00 0.30 H new ATOM 79 N CYS A 8 4.863 2.579 0.544 1.00 0.19 N ATOM 80 CA CYS A 8 3.806 1.736 1.107 1.00 0.21 C ATOM 81 C CYS A 8 3.993 0.278 0.693 1.00 0.23 C ATOM 82 O CYS A 8 4.164 -0.594 1.545 1.00 0.28 O ATOM 83 CB CYS A 8 2.430 2.231 0.650 1.00 0.23 C ATOM 84 SG CYS A 8 1.602 3.059 2.028 1.00 0.31 S ATOM 0 H CYS A 8 4.537 3.473 0.177 1.00 0.19 H new ATOM 0 HA CYS A 8 3.867 1.800 2.193 1.00 0.21 H new ATOM 0 HB2 CYS A 8 2.539 2.918 -0.189 1.00 0.23 H new ATOM 0 HB3 CYS A 8 1.828 1.393 0.300 1.00 0.23 H new ATOM 89 N PRO A 9 3.984 -0.007 -0.589 1.00 0.23 N ATOM 90 CA PRO A 9 4.179 -1.395 -1.083 1.00 0.28 C ATOM 91 C PRO A 9 5.519 -1.938 -0.610 1.00 0.28 C ATOM 92 O PRO A 9 5.612 -3.072 -0.132 1.00 0.37 O ATOM 93 CB PRO A 9 4.124 -1.285 -2.614 1.00 0.32 C ATOM 94 CG PRO A 9 4.205 0.171 -2.941 1.00 0.29 C ATOM 95 CD PRO A 9 3.793 0.948 -1.689 1.00 0.24 C ATOM 0 HA PRO A 9 3.422 -2.083 -0.708 1.00 0.28 H new ATOM 0 HB2 PRO A 9 4.949 -1.831 -3.072 1.00 0.32 H new ATOM 0 HB3 PRO A 9 3.202 -1.718 -3.001 1.00 0.32 H new ATOM 0 HG2 PRO A 9 5.217 0.440 -3.243 1.00 0.29 H new ATOM 0 HG3 PRO A 9 3.548 0.413 -3.776 1.00 0.29 H new ATOM 0 HD2 PRO A 9 4.407 1.838 -1.554 1.00 0.24 H new ATOM 0 HD3 PRO A 9 2.757 1.281 -1.751 1.00 0.24 H new ATOM 103 N MET A 10 6.552 -1.104 -0.711 1.00 0.27 N ATOM 104 CA MET A 10 7.878 -1.496 -0.254 1.00 0.33 C ATOM 105 C MET A 10 7.837 -1.771 1.248 1.00 0.34 C ATOM 106 O MET A 10 8.498 -2.681 1.748 1.00 0.45 O ATOM 107 CB MET A 10 8.872 -0.375 -0.560 1.00 0.37 C ATOM 108 CG MET A 10 9.233 -0.406 -2.046 1.00 0.49 C ATOM 109 SD MET A 10 10.649 -1.507 -2.302 1.00 1.39 S ATOM 110 CE MET A 10 11.692 -0.341 -3.212 1.00 1.81 C ATOM 0 H MET A 10 6.496 -0.163 -1.101 1.00 0.27 H new ATOM 0 HA MET A 10 8.195 -2.402 -0.771 1.00 0.33 H new ATOM 0 HB2 MET A 10 8.439 0.591 -0.300 1.00 0.37 H new ATOM 0 HB3 MET A 10 9.770 -0.495 0.046 1.00 0.37 H new ATOM 0 HG2 MET A 10 8.380 -0.751 -2.631 1.00 0.49 H new ATOM 0 HG3 MET A 10 9.473 0.599 -2.394 1.00 0.49 H new ATOM 0 HE1 MET A 10 12.634 -0.823 -3.474 1.00 1.81 H new ATOM 0 HE2 MET A 10 11.180 -0.028 -4.122 1.00 1.81 H new ATOM 0 HE3 MET A 10 11.891 0.531 -2.589 1.00 1.81 H new ATOM 120 N HIS A 11 7.038 -0.979 1.957 1.00 0.32 N ATOM 121 CA HIS A 11 6.887 -1.130 3.400 1.00 0.37 C ATOM 122 C HIS A 11 5.800 -2.163 3.725 1.00 0.32 C ATOM 123 O HIS A 11 5.217 -2.151 4.814 1.00 0.35 O ATOM 124 CB HIS A 11 6.531 0.224 4.026 1.00 0.48 C ATOM 125 CG HIS A 11 7.282 0.398 5.317 1.00 0.71 C ATOM 126 ND1 HIS A 11 7.167 -0.501 6.368 1.00 0.79 N ATOM 127 CD2 HIS A 11 8.158 1.363 5.746 1.00 1.21 C ATOM 128 CE1 HIS A 11 7.954 -0.061 7.366 1.00 1.00 C ATOM 129 NE2 HIS A 11 8.580 1.071 7.040 1.00 1.29 N ATOM 0 H HIS A 11 6.484 -0.224 1.554 1.00 0.32 H new ATOM 0 HA HIS A 11 7.831 -1.483 3.816 1.00 0.37 H new ATOM 0 HB2 HIS A 11 6.781 1.031 3.337 1.00 0.48 H new ATOM 0 HB3 HIS A 11 5.458 0.281 4.208 1.00 0.48 H new ATOM 0 HD2 HIS A 11 8.472 2.219 5.168 1.00 1.21 H new ATOM 0 HE1 HIS A 11 8.066 -0.563 8.316 1.00 1.00 H new ATOM 0 HE2 HIS A 11 9.229 1.608 7.616 1.00 1.29 H new ATOM 137 N CYS A 12 5.557 -3.070 2.786 1.00 0.28 N ATOM 138 CA CYS A 12 4.564 -4.129 2.974 1.00 0.25 C ATOM 139 C CYS A 12 5.271 -5.407 3.423 1.00 0.22 C ATOM 140 O CYS A 12 6.418 -5.651 3.050 1.00 0.23 O ATOM 141 CB CYS A 12 3.774 -4.378 1.688 1.00 0.25 C ATOM 142 SG CYS A 12 2.035 -4.673 2.103 1.00 0.26 S ATOM 0 H CYS A 12 6.033 -3.096 1.884 1.00 0.28 H new ATOM 0 HA CYS A 12 3.855 -3.816 3.740 1.00 0.25 H new ATOM 0 HB2 CYS A 12 3.861 -3.519 1.022 1.00 0.25 H new ATOM 0 HB3 CYS A 12 4.184 -5.237 1.156 1.00 0.25 H new ATOM 147 N LYS A 13 4.613 -6.184 4.271 1.00 0.25 N ATOM 148 CA LYS A 13 5.232 -7.395 4.817 1.00 0.28 C ATOM 149 C LYS A 13 4.850 -8.656 4.030 1.00 0.32 C ATOM 150 O LYS A 13 3.714 -8.817 3.579 1.00 0.33 O ATOM 151 CB LYS A 13 4.833 -7.562 6.292 1.00 0.38 C ATOM 152 CG LYS A 13 4.636 -6.187 6.957 1.00 0.43 C ATOM 153 CD LYS A 13 5.928 -5.356 6.859 1.00 0.45 C ATOM 154 CE LYS A 13 5.693 -3.956 7.446 1.00 0.53 C ATOM 155 NZ LYS A 13 6.398 -2.940 6.607 1.00 0.44 N ATOM 0 H LYS A 13 3.663 -6.006 4.596 1.00 0.25 H new ATOM 0 HA LYS A 13 6.312 -7.274 4.731 1.00 0.28 H new ATOM 0 HB2 LYS A 13 3.913 -8.142 6.362 1.00 0.38 H new ATOM 0 HB3 LYS A 13 5.604 -8.122 6.822 1.00 0.38 H new ATOM 0 HG2 LYS A 13 3.816 -5.656 6.473 1.00 0.43 H new ATOM 0 HG3 LYS A 13 4.358 -6.318 8.003 1.00 0.43 H new ATOM 0 HD2 LYS A 13 6.734 -5.855 7.397 1.00 0.45 H new ATOM 0 HD3 LYS A 13 6.241 -5.276 5.818 1.00 0.45 H new ATOM 0 HE2 LYS A 13 4.625 -3.738 7.479 1.00 0.53 H new ATOM 0 HE3 LYS A 13 6.059 -3.914 8.472 1.00 0.53 H new ATOM 0 HZ1 LYS A 13 6.728 -2.160 7.211 1.00 0.44 H new ATOM 0 HZ2 LYS A 13 7.213 -3.383 6.137 1.00 0.44 H new ATOM 0 HZ3 LYS A 13 5.744 -2.569 5.889 1.00 0.44 H new ATOM 169 N GLY A 14 5.840 -9.538 3.865 1.00 0.39 N ATOM 170 CA GLY A 14 5.671 -10.794 3.125 1.00 0.46 C ATOM 171 C GLY A 14 4.322 -11.453 3.390 1.00 0.48 C ATOM 172 O GLY A 14 3.827 -11.454 4.515 1.00 0.54 O ATOM 0 H GLY A 14 6.779 -9.403 4.239 1.00 0.39 H new ATOM 0 HA2 GLY A 14 5.773 -10.599 2.057 1.00 0.46 H new ATOM 0 HA3 GLY A 14 6.469 -11.484 3.400 1.00 0.46 H new ATOM 176 N LYS A 15 3.749 -12.014 2.323 1.00 0.51 N ATOM 177 CA LYS A 15 2.451 -12.696 2.379 1.00 0.57 C ATOM 178 C LYS A 15 1.309 -11.715 2.135 1.00 0.50 C ATOM 179 O LYS A 15 0.217 -12.115 1.732 1.00 0.55 O ATOM 180 CB LYS A 15 2.251 -13.381 3.736 1.00 0.65 C ATOM 181 CG LYS A 15 1.141 -14.431 3.625 1.00 0.82 C ATOM 182 CD LYS A 15 1.755 -15.830 3.521 1.00 1.10 C ATOM 183 CE LYS A 15 1.679 -16.529 4.876 1.00 1.56 C ATOM 184 NZ LYS A 15 2.016 -17.969 4.697 1.00 2.24 N ATOM 0 H LYS A 15 4.171 -12.009 1.394 1.00 0.51 H new ATOM 0 HA LYS A 15 2.445 -13.452 1.594 1.00 0.57 H new ATOM 0 HB2 LYS A 15 3.180 -13.852 4.057 1.00 0.65 H new ATOM 0 HB3 LYS A 15 1.991 -12.641 4.493 1.00 0.65 H new ATOM 0 HG2 LYS A 15 0.487 -14.375 4.495 1.00 0.82 H new ATOM 0 HG3 LYS A 15 0.524 -14.229 2.749 1.00 0.82 H new ATOM 0 HD2 LYS A 15 1.225 -16.415 2.769 1.00 1.10 H new ATOM 0 HD3 LYS A 15 2.793 -15.759 3.196 1.00 1.10 H new ATOM 0 HE2 LYS A 15 2.371 -16.065 5.579 1.00 1.56 H new ATOM 0 HE3 LYS A 15 0.679 -16.426 5.298 1.00 1.56 H new ATOM 0 HZ1 LYS A 15 1.967 -18.454 5.616 1.00 2.24 H new ATOM 0 HZ2 LYS A 15 1.339 -18.405 4.039 1.00 2.24 H new ATOM 0 HZ3 LYS A 15 2.978 -18.055 4.311 1.00 2.24 H new ATOM 198 N MET A 16 1.565 -10.430 2.367 1.00 0.41 N ATOM 199 CA MET A 16 0.544 -9.409 2.160 1.00 0.38 C ATOM 200 C MET A 16 1.156 -8.177 1.504 1.00 0.30 C ATOM 201 O MET A 16 1.756 -7.344 2.182 1.00 0.33 O ATOM 202 CB MET A 16 -0.077 -9.005 3.501 1.00 0.49 C ATOM 203 CG MET A 16 -0.505 -10.250 4.287 1.00 0.83 C ATOM 204 SD MET A 16 0.455 -10.361 5.819 1.00 1.75 S ATOM 205 CE MET A 16 -0.929 -10.178 6.972 1.00 1.93 C ATOM 0 H MET A 16 2.463 -10.074 2.696 1.00 0.41 H new ATOM 0 HA MET A 16 -0.227 -9.821 1.510 1.00 0.38 H new ATOM 0 HB2 MET A 16 0.642 -8.429 4.083 1.00 0.49 H new ATOM 0 HB3 MET A 16 -0.939 -8.360 3.331 1.00 0.49 H new ATOM 0 HG2 MET A 16 -1.570 -10.200 4.516 1.00 0.83 H new ATOM 0 HG3 MET A 16 -0.350 -11.144 3.683 1.00 0.83 H new ATOM 0 HE1 MET A 16 -0.557 -10.218 7.996 1.00 1.93 H new ATOM 0 HE2 MET A 16 -1.420 -9.220 6.802 1.00 1.93 H new ATOM 0 HE3 MET A 16 -1.644 -10.986 6.814 1.00 1.93 H new ATOM 215 N ALA A 17 1.007 -8.051 0.187 1.00 0.26 N ATOM 216 CA ALA A 17 1.564 -6.891 -0.503 1.00 0.24 C ATOM 217 C ALA A 17 0.646 -6.367 -1.600 1.00 0.22 C ATOM 218 O ALA A 17 0.487 -6.976 -2.664 1.00 0.27 O ATOM 219 CB ALA A 17 2.923 -7.218 -1.098 1.00 0.32 C ATOM 0 H ALA A 17 0.519 -8.718 -0.410 1.00 0.26 H new ATOM 0 HA ALA A 17 1.669 -6.108 0.248 1.00 0.24 H new ATOM 0 HB1 ALA A 17 3.318 -6.339 -1.607 1.00 0.32 H new ATOM 0 HB2 ALA A 17 3.607 -7.515 -0.303 1.00 0.32 H new ATOM 0 HB3 ALA A 17 2.820 -8.035 -1.812 1.00 0.32 H new ATOM 225 N LYS A 18 0.069 -5.221 -1.323 1.00 0.21 N ATOM 226 CA LYS A 18 -0.817 -4.542 -2.260 1.00 0.22 C ATOM 227 C LYS A 18 -0.972 -3.080 -1.832 1.00 0.21 C ATOM 228 O LYS A 18 -1.551 -2.787 -0.780 1.00 0.27 O ATOM 229 CB LYS A 18 -2.183 -5.236 -2.365 1.00 0.27 C ATOM 230 CG LYS A 18 -2.492 -6.061 -1.105 1.00 0.30 C ATOM 231 CD LYS A 18 -2.127 -7.551 -1.286 1.00 0.33 C ATOM 232 CE LYS A 18 -2.514 -8.060 -2.681 1.00 0.39 C ATOM 233 NZ LYS A 18 -1.283 -8.174 -3.524 1.00 0.39 N ATOM 0 H LYS A 18 0.197 -4.726 -0.440 1.00 0.21 H new ATOM 0 HA LYS A 18 -0.372 -4.585 -3.254 1.00 0.22 H new ATOM 0 HB2 LYS A 18 -2.962 -4.488 -2.512 1.00 0.27 H new ATOM 0 HB3 LYS A 18 -2.196 -5.886 -3.240 1.00 0.27 H new ATOM 0 HG2 LYS A 18 -1.939 -5.652 -0.259 1.00 0.30 H new ATOM 0 HG3 LYS A 18 -3.552 -5.974 -0.865 1.00 0.30 H new ATOM 0 HD2 LYS A 18 -1.056 -7.685 -1.133 1.00 0.33 H new ATOM 0 HD3 LYS A 18 -2.635 -8.146 -0.527 1.00 0.33 H new ATOM 0 HE2 LYS A 18 -3.007 -9.029 -2.603 1.00 0.39 H new ATOM 0 HE3 LYS A 18 -3.225 -7.377 -3.146 1.00 0.39 H new ATOM 0 HZ1 LYS A 18 -1.523 -7.981 -4.517 1.00 0.39 H new ATOM 0 HZ2 LYS A 18 -0.575 -7.486 -3.199 1.00 0.39 H new ATOM 0 HZ3 LYS A 18 -0.894 -9.135 -3.443 1.00 0.39 H new ATOM 247 N PRO A 19 -0.428 -2.166 -2.599 1.00 0.22 N ATOM 248 CA PRO A 19 -0.466 -0.708 -2.270 1.00 0.27 C ATOM 249 C PRO A 19 -1.805 -0.037 -2.575 1.00 0.22 C ATOM 250 O PRO A 19 -2.491 -0.395 -3.536 1.00 0.30 O ATOM 251 CB PRO A 19 0.639 -0.133 -3.152 1.00 0.36 C ATOM 252 CG PRO A 19 0.663 -1.014 -4.356 1.00 0.34 C ATOM 253 CD PRO A 19 0.286 -2.414 -3.868 1.00 0.28 C ATOM 0 HA PRO A 19 -0.330 -0.537 -1.202 1.00 0.27 H new ATOM 0 HB2 PRO A 19 0.430 0.902 -3.423 1.00 0.36 H new ATOM 0 HB3 PRO A 19 1.600 -0.140 -2.637 1.00 0.36 H new ATOM 0 HG2 PRO A 19 -0.041 -0.662 -5.110 1.00 0.34 H new ATOM 0 HG3 PRO A 19 1.650 -1.015 -4.818 1.00 0.34 H new ATOM 0 HD2 PRO A 19 -0.347 -2.931 -4.589 1.00 0.28 H new ATOM 0 HD3 PRO A 19 1.168 -3.035 -3.715 1.00 0.28 H new ATOM 261 N THR A 20 -2.146 0.954 -1.751 1.00 0.24 N ATOM 262 CA THR A 20 -3.385 1.712 -1.920 1.00 0.21 C ATOM 263 C THR A 20 -3.140 3.191 -1.607 1.00 0.19 C ATOM 264 O THR A 20 -2.569 3.526 -0.561 1.00 0.27 O ATOM 265 CB THR A 20 -4.489 1.168 -0.997 1.00 0.27 C ATOM 266 OG1 THR A 20 -3.950 0.195 -0.110 1.00 0.42 O ATOM 267 CG2 THR A 20 -5.590 0.524 -1.840 1.00 0.47 C ATOM 0 H THR A 20 -1.579 1.251 -0.957 1.00 0.24 H new ATOM 0 HA THR A 20 -3.711 1.607 -2.955 1.00 0.21 H new ATOM 0 HB THR A 20 -4.902 1.993 -0.417 1.00 0.27 H new ATOM 0 HG1 THR A 20 -4.373 0.284 0.769 1.00 0.42 H new ATOM 0 HG21 THR A 20 -6.372 0.139 -1.185 1.00 0.47 H new ATOM 0 HG22 THR A 20 -6.015 1.268 -2.513 1.00 0.47 H new ATOM 0 HG23 THR A 20 -5.169 -0.295 -2.423 1.00 0.47 H new ATOM 275 N CYS A 21 -3.569 4.068 -2.516 1.00 0.18 N ATOM 276 CA CYS A 21 -3.393 5.513 -2.332 1.00 0.20 C ATOM 277 C CYS A 21 -4.720 6.174 -1.946 1.00 0.22 C ATOM 278 O CYS A 21 -5.766 5.870 -2.520 1.00 0.29 O ATOM 279 CB CYS A 21 -2.860 6.153 -3.619 1.00 0.24 C ATOM 280 SG CYS A 21 -1.727 5.014 -4.468 1.00 0.22 S ATOM 0 H CYS A 21 -4.039 3.807 -3.383 1.00 0.18 H new ATOM 0 HA CYS A 21 -2.673 5.666 -1.528 1.00 0.20 H new ATOM 0 HB2 CYS A 21 -3.691 6.408 -4.277 1.00 0.24 H new ATOM 0 HB3 CYS A 21 -2.343 7.083 -3.383 1.00 0.24 H new ATOM 285 N GLU A 22 -4.671 7.072 -0.965 1.00 0.23 N ATOM 286 CA GLU A 22 -5.864 7.760 -0.498 1.00 0.28 C ATOM 287 C GLU A 22 -5.562 9.227 -0.187 1.00 0.29 C ATOM 288 O GLU A 22 -4.921 9.547 0.810 1.00 0.33 O ATOM 289 CB GLU A 22 -6.407 7.060 0.757 1.00 0.37 C ATOM 290 CG GLU A 22 -5.241 6.520 1.597 1.00 0.50 C ATOM 291 CD GLU A 22 -5.761 5.787 2.824 1.00 0.72 C ATOM 292 OE1 GLU A 22 -6.567 4.877 2.661 1.00 1.25 O ATOM 293 OE2 GLU A 22 -5.336 6.128 3.919 1.00 1.03 O ATOM 0 H GLU A 22 -3.814 7.338 -0.479 1.00 0.23 H new ATOM 0 HA GLU A 22 -6.614 7.726 -1.288 1.00 0.28 H new ATOM 0 HB2 GLU A 22 -6.999 7.759 1.347 1.00 0.37 H new ATOM 0 HB3 GLU A 22 -7.070 6.243 0.471 1.00 0.37 H new ATOM 0 HG2 GLU A 22 -4.633 5.846 0.994 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -4.595 7.343 1.904 1.00 0.50 H new ATOM 300 N ASN A 23 -6.035 10.106 -1.054 1.00 0.34 N ATOM 301 CA ASN A 23 -5.843 11.554 -0.890 1.00 0.40 C ATOM 302 C ASN A 23 -4.385 11.898 -0.531 1.00 0.35 C ATOM 303 O ASN A 23 -4.112 12.629 0.416 1.00 0.41 O ATOM 304 CB ASN A 23 -6.853 12.085 0.155 1.00 0.51 C ATOM 305 CG ASN A 23 -6.235 12.295 1.540 1.00 0.52 C ATOM 306 OD1 ASN A 23 -6.382 13.366 2.122 1.00 0.71 O ATOM 307 ND2 ASN A 23 -5.563 11.343 2.111 1.00 0.55 N ATOM 0 H ASN A 23 -6.561 9.848 -1.889 1.00 0.34 H new ATOM 0 HA ASN A 23 -6.037 12.053 -1.839 1.00 0.40 H new ATOM 0 HB2 ASN A 23 -7.268 13.029 -0.198 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -7.683 11.383 0.237 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -5.161 11.487 3.037 1.00 0.55 H new ATOM 0 HD22 ASN A 23 -5.437 10.451 1.634 1.00 0.55 H new ATOM 314 N GLU A 24 -3.462 11.352 -1.322 1.00 0.30 N ATOM 315 CA GLU A 24 -2.020 11.568 -1.134 1.00 0.30 C ATOM 316 C GLU A 24 -1.467 10.696 -0.007 1.00 0.26 C ATOM 317 O GLU A 24 -0.252 10.628 0.199 1.00 0.36 O ATOM 318 CB GLU A 24 -1.691 13.050 -0.885 1.00 0.37 C ATOM 319 CG GLU A 24 -1.812 13.825 -2.204 1.00 0.43 C ATOM 320 CD GLU A 24 -0.607 13.548 -3.098 1.00 0.50 C ATOM 321 OE1 GLU A 24 -0.638 12.572 -3.828 1.00 0.74 O ATOM 322 OE2 GLU A 24 0.334 14.322 -3.054 1.00 0.65 O ATOM 0 H GLU A 24 -3.688 10.747 -2.112 1.00 0.30 H new ATOM 0 HA GLU A 24 -1.532 11.272 -2.063 1.00 0.30 H new ATOM 0 HB2 GLU A 24 -2.372 13.466 -0.142 1.00 0.37 H new ATOM 0 HB3 GLU A 24 -0.682 13.148 -0.484 1.00 0.37 H new ATOM 0 HG2 GLU A 24 -2.728 13.537 -2.719 1.00 0.43 H new ATOM 0 HG3 GLU A 24 -1.883 14.893 -2.000 1.00 0.43 H new ATOM 329 N VAL A 25 -2.356 9.992 0.691 1.00 0.24 N ATOM 330 CA VAL A 25 -1.931 9.085 1.755 1.00 0.23 C ATOM 331 C VAL A 25 -1.917 7.667 1.189 1.00 0.21 C ATOM 332 O VAL A 25 -2.776 7.309 0.383 1.00 0.25 O ATOM 333 CB VAL A 25 -2.877 9.180 2.962 1.00 0.29 C ATOM 334 CG1 VAL A 25 -2.534 8.092 3.984 1.00 0.33 C ATOM 335 CG2 VAL A 25 -2.717 10.553 3.622 1.00 0.39 C ATOM 0 H VAL A 25 -3.364 10.031 0.542 1.00 0.24 H new ATOM 0 HA VAL A 25 -0.935 9.358 2.103 1.00 0.23 H new ATOM 0 HB VAL A 25 -3.904 9.045 2.622 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.210 8.167 4.836 1.00 0.33 H new ATOM 0 HG12 VAL A 25 -2.641 7.111 3.521 1.00 0.33 H new ATOM 0 HG13 VAL A 25 -1.506 8.222 4.323 1.00 0.33 H new ATOM 0 HG21 VAL A 25 -3.387 10.625 4.479 1.00 0.39 H new ATOM 0 HG22 VAL A 25 -1.687 10.679 3.955 1.00 0.39 H new ATOM 0 HG23 VAL A 25 -2.964 11.334 2.902 1.00 0.39 H new ATOM 345 N CYS A 26 -0.917 6.877 1.560 1.00 0.21 N ATOM 346 CA CYS A 26 -0.801 5.526 1.028 1.00 0.23 C ATOM 347 C CYS A 26 -0.959 4.462 2.106 1.00 0.21 C ATOM 348 O CYS A 26 -0.597 4.671 3.262 1.00 0.26 O ATOM 349 CB CYS A 26 0.561 5.370 0.370 1.00 0.27 C ATOM 350 SG CYS A 26 1.817 5.027 1.628 1.00 0.31 S ATOM 0 H CYS A 26 -0.184 7.144 2.218 1.00 0.21 H new ATOM 0 HA CYS A 26 -1.605 5.384 0.305 1.00 0.23 H new ATOM 0 HB2 CYS A 26 0.532 4.559 -0.358 1.00 0.27 H new ATOM 0 HB3 CYS A 26 0.818 6.279 -0.175 1.00 0.27 H new ATOM 355 N LYS A 27 -1.499 3.316 1.703 1.00 0.21 N ATOM 356 CA LYS A 27 -1.705 2.198 2.619 1.00 0.22 C ATOM 357 C LYS A 27 -1.551 0.859 1.890 1.00 0.23 C ATOM 358 O LYS A 27 -1.899 0.741 0.714 1.00 0.35 O ATOM 359 CB LYS A 27 -3.115 2.276 3.218 1.00 0.27 C ATOM 360 CG LYS A 27 -3.235 3.510 4.121 1.00 0.33 C ATOM 361 CD LYS A 27 -4.092 3.180 5.352 1.00 0.44 C ATOM 362 CE LYS A 27 -5.536 2.890 4.931 1.00 0.52 C ATOM 363 NZ LYS A 27 -6.297 4.170 4.843 1.00 0.70 N ATOM 0 H LYS A 27 -1.803 3.136 0.746 1.00 0.21 H new ATOM 0 HA LYS A 27 -0.955 2.261 3.408 1.00 0.22 H new ATOM 0 HB2 LYS A 27 -3.856 2.326 2.420 1.00 0.27 H new ATOM 0 HB3 LYS A 27 -3.325 1.374 3.792 1.00 0.27 H new ATOM 0 HG2 LYS A 27 -2.244 3.838 4.435 1.00 0.33 H new ATOM 0 HG3 LYS A 27 -3.683 4.334 3.566 1.00 0.33 H new ATOM 0 HD2 LYS A 27 -3.677 2.316 5.872 1.00 0.44 H new ATOM 0 HD3 LYS A 27 -4.071 4.014 6.053 1.00 0.44 H new ATOM 0 HE2 LYS A 27 -5.549 2.380 3.968 1.00 0.52 H new ATOM 0 HE3 LYS A 27 -6.009 2.223 5.652 1.00 0.52 H new ATOM 0 HZ1 LYS A 27 -6.978 4.223 5.627 1.00 0.70 H new ATOM 0 HZ2 LYS A 27 -5.637 4.971 4.903 1.00 0.70 H new ATOM 0 HZ3 LYS A 27 -6.807 4.209 3.938 1.00 0.70 H new ATOM 377 N CYS A 28 -1.070 -0.156 2.604 1.00 0.20 N ATOM 378 CA CYS A 28 -0.928 -1.495 2.026 1.00 0.20 C ATOM 379 C CYS A 28 -2.120 -2.326 2.492 1.00 0.21 C ATOM 380 O CYS A 28 -2.114 -2.855 3.603 1.00 0.28 O ATOM 381 CB CYS A 28 0.386 -2.148 2.477 1.00 0.23 C ATOM 382 SG CYS A 28 1.015 -3.210 1.148 1.00 0.26 S ATOM 0 H CYS A 28 -0.773 -0.081 3.577 1.00 0.20 H new ATOM 0 HA CYS A 28 -0.904 -1.433 0.938 1.00 0.20 H new ATOM 0 HB2 CYS A 28 1.120 -1.381 2.724 1.00 0.23 H new ATOM 0 HB3 CYS A 28 0.222 -2.735 3.381 1.00 0.23 H new ATOM 387 N ASN A 29 -3.161 -2.382 1.666 1.00 0.21 N ATOM 388 CA ASN A 29 -4.382 -3.092 2.049 1.00 0.24 C ATOM 389 C ASN A 29 -4.608 -4.372 1.249 1.00 0.26 C ATOM 390 O ASN A 29 -4.535 -4.377 0.021 1.00 0.30 O ATOM 391 CB ASN A 29 -5.583 -2.163 1.852 1.00 0.30 C ATOM 392 CG ASN A 29 -5.380 -0.866 2.616 1.00 0.31 C ATOM 393 OD1 ASN A 29 -4.911 0.171 1.999 1.00 0.52 O flip ATOM 394 ND2 ASN A 29 -5.650 -0.798 3.811 1.00 0.37 N flip ATOM 0 H ASN A 29 -3.187 -1.952 0.741 1.00 0.21 H new ATOM 0 HA ASN A 29 -4.270 -3.381 3.094 1.00 0.24 H new ATOM 0 HB2 ASN A 29 -5.716 -1.951 0.791 1.00 0.30 H new ATOM 0 HB3 ASN A 29 -6.492 -2.656 2.195 1.00 0.30 H new ATOM 0 HD21 ASN A 29 -6.020 -1.615 4.298 1.00 0.37 H new ATOM 0 HD22 ASN A 29 -5.505 0.075 4.318 1.00 0.37 H new ATOM 401 N ILE A 30 -4.929 -5.446 1.964 1.00 0.32 N ATOM 402 CA ILE A 30 -5.214 -6.731 1.331 1.00 0.39 C ATOM 403 C ILE A 30 -6.635 -6.754 0.788 1.00 0.43 C ATOM 404 O ILE A 30 -7.593 -6.406 1.479 1.00 0.47 O ATOM 405 CB ILE A 30 -5.008 -7.898 2.311 1.00 0.43 C ATOM 406 CG1 ILE A 30 -4.961 -7.374 3.747 1.00 0.42 C ATOM 407 CG2 ILE A 30 -3.702 -8.629 1.988 1.00 0.49 C ATOM 408 CD1 ILE A 30 -3.616 -6.685 3.976 1.00 0.42 C ATOM 0 H ILE A 30 -4.998 -5.453 2.982 1.00 0.32 H new ATOM 0 HA ILE A 30 -4.514 -6.853 0.505 1.00 0.39 H new ATOM 0 HB ILE A 30 -5.842 -8.592 2.210 1.00 0.43 H new ATOM 0 HG12 ILE A 30 -5.778 -6.674 3.920 1.00 0.42 H new ATOM 0 HG13 ILE A 30 -5.090 -8.195 4.453 1.00 0.42 H new ATOM 0 HG21 ILE A 30 -3.564 -9.454 2.687 1.00 0.49 H new ATOM 0 HG22 ILE A 30 -3.745 -9.019 0.971 1.00 0.49 H new ATOM 0 HG23 ILE A 30 -2.866 -7.936 2.076 1.00 0.49 H new ATOM 0 HD11 ILE A 30 -3.570 -6.307 4.997 1.00 0.42 H new ATOM 0 HD12 ILE A 30 -2.809 -7.400 3.817 1.00 0.42 H new ATOM 0 HD13 ILE A 30 -3.508 -5.856 3.277 1.00 0.42 H new ATOM 420 N GLY A 31 -6.744 -7.169 -0.460 1.00 0.47 N ATOM 421 CA GLY A 31 -8.035 -7.253 -1.143 1.00 0.53 C ATOM 422 C GLY A 31 -8.163 -6.168 -2.208 1.00 0.51 C ATOM 423 O GLY A 31 -8.928 -6.309 -3.159 1.00 0.58 O ATOM 0 H GLY A 31 -5.950 -7.457 -1.032 1.00 0.47 H new ATOM 0 HA2 GLY A 31 -8.143 -8.235 -1.604 1.00 0.53 H new ATOM 0 HA3 GLY A 31 -8.842 -7.152 -0.417 1.00 0.53 H new ATOM 427 N LYS A 32 -7.392 -5.098 -2.052 1.00 0.43 N ATOM 428 CA LYS A 32 -7.408 -4.002 -3.019 1.00 0.42 C ATOM 429 C LYS A 32 -6.002 -3.453 -3.230 1.00 0.37 C ATOM 430 O LYS A 32 -5.323 -3.076 -2.277 1.00 0.42 O ATOM 431 CB LYS A 32 -8.331 -2.872 -2.544 1.00 0.47 C ATOM 432 CG LYS A 32 -8.860 -2.090 -3.759 1.00 0.49 C ATOM 433 CD LYS A 32 -7.825 -1.045 -4.207 1.00 0.46 C ATOM 434 CE LYS A 32 -8.171 -0.540 -5.613 1.00 0.54 C ATOM 435 NZ LYS A 32 -6.915 -0.178 -6.341 1.00 0.44 N ATOM 0 H LYS A 32 -6.751 -4.964 -1.270 1.00 0.43 H new ATOM 0 HA LYS A 32 -7.784 -4.395 -3.963 1.00 0.42 H new ATOM 0 HB2 LYS A 32 -9.164 -3.285 -1.974 1.00 0.47 H new ATOM 0 HB3 LYS A 32 -7.789 -2.203 -1.876 1.00 0.47 H new ATOM 0 HG2 LYS A 32 -9.073 -2.777 -4.578 1.00 0.49 H new ATOM 0 HG3 LYS A 32 -9.798 -1.598 -3.504 1.00 0.49 H new ATOM 0 HD2 LYS A 32 -7.809 -0.211 -3.505 1.00 0.46 H new ATOM 0 HD3 LYS A 32 -6.827 -1.484 -4.204 1.00 0.46 H new ATOM 0 HE2 LYS A 32 -8.713 -1.309 -6.163 1.00 0.54 H new ATOM 0 HE3 LYS A 32 -8.828 0.327 -5.547 1.00 0.54 H new ATOM 0 HZ1 LYS A 32 -7.151 0.392 -7.178 1.00 0.44 H new ATOM 0 HZ2 LYS A 32 -6.295 0.371 -5.712 1.00 0.44 H new ATOM 0 HZ3 LYS A 32 -6.425 -1.045 -6.640 1.00 0.44 H new ATOM 449 N LYS A 33 -5.579 -3.395 -4.484 1.00 0.37 N ATOM 450 CA LYS A 33 -4.259 -2.874 -4.809 1.00 0.36 C ATOM 451 C LYS A 33 -4.372 -1.736 -5.820 1.00 0.32 C ATOM 452 O LYS A 33 -5.211 -1.774 -6.736 1.00 0.37 O ATOM 453 CB LYS A 33 -3.373 -4.000 -5.367 1.00 0.46 C ATOM 454 CG LYS A 33 -3.677 -4.240 -6.854 1.00 0.54 C ATOM 455 CD LYS A 33 -2.701 -3.428 -7.718 1.00 0.63 C ATOM 456 CE LYS A 33 -3.373 -3.035 -9.036 1.00 0.68 C ATOM 457 NZ LYS A 33 -4.160 -1.786 -8.832 1.00 0.49 N ATOM 0 H LYS A 33 -6.126 -3.700 -5.289 1.00 0.37 H new ATOM 0 HA LYS A 33 -3.801 -2.484 -3.900 1.00 0.36 H new ATOM 0 HB2 LYS A 33 -2.322 -3.739 -5.243 1.00 0.46 H new ATOM 0 HB3 LYS A 33 -3.543 -4.917 -4.803 1.00 0.46 H new ATOM 0 HG2 LYS A 33 -3.588 -5.301 -7.087 1.00 0.54 H new ATOM 0 HG3 LYS A 33 -4.704 -3.950 -7.077 1.00 0.54 H new ATOM 0 HD2 LYS A 33 -2.384 -2.534 -7.181 1.00 0.63 H new ATOM 0 HD3 LYS A 33 -1.804 -4.015 -7.918 1.00 0.63 H new ATOM 0 HE2 LYS A 33 -2.621 -2.883 -9.810 1.00 0.68 H new ATOM 0 HE3 LYS A 33 -4.025 -3.838 -9.379 1.00 0.68 H new ATOM 0 HZ1 LYS A 33 -4.955 -1.764 -9.502 1.00 0.49 H new ATOM 0 HZ2 LYS A 33 -4.526 -1.761 -7.859 1.00 0.49 H new ATOM 0 HZ3 LYS A 33 -3.549 -0.960 -8.993 1.00 0.49 H new ATOM 471 N ASP A 34 -3.537 -0.724 -5.656 1.00 0.29 N ATOM 472 CA ASP A 34 -3.549 0.411 -6.563 1.00 0.31 C ATOM 473 C ASP A 34 -2.439 0.256 -7.602 1.00 0.37 C ATOM 474 O ASP A 34 -2.771 0.081 -8.765 1.00 0.54 O ATOM 475 CB ASP A 34 -3.372 1.708 -5.767 1.00 0.31 C ATOM 476 CG ASP A 34 -4.677 2.080 -5.063 1.00 0.31 C ATOM 477 OD1 ASP A 34 -5.627 1.313 -5.157 1.00 0.39 O ATOM 478 OD2 ASP A 34 -4.709 3.123 -4.435 1.00 0.35 O ATOM 479 OXT ASP A 34 -1.281 0.278 -7.219 1.00 0.45 O ATOM 0 H ASP A 34 -2.846 -0.665 -4.908 1.00 0.29 H new ATOM 0 HA ASP A 34 -4.505 0.452 -7.085 1.00 0.31 H new ATOM 0 HB2 ASP A 34 -2.576 1.586 -5.032 1.00 0.31 H new ATOM 0 HB3 ASP A 34 -3.068 2.514 -6.435 1.00 0.31 H new TER 484 ASP A 34