USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 220 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 11 SER OG : rot -170:sc= 0.193 USER MOD Set 1.2: A 27 THR OG1 : rot -123:sc= 0.219 USER MOD Set 2.1: A 26 ASN : amide:sc= -1.93 K(o=-1.6,f=-8.2!) USER MOD Set 2.2: A 29 THR OG1 : rot -83:sc= 0.374 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.013) USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= -0.0167 (180deg=-0.218) USER MOD Single : A 17 SER OG : rot 180:sc= 0.834 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0252 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.53 K(o=-0.53,f=-2.7!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.227 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 2.446 0.686 -0.202 1.00 61.23 N ATOM 2 CA GLY A 10 1.694 -0.420 -0.766 1.00 23.34 C ATOM 3 C GLY A 10 2.592 -1.518 -1.301 1.00 72.30 C ATOM 4 O GLY A 10 3.813 -1.367 -1.341 1.00 53.14 O ATOM 0 HA2 GLY A 10 1.035 -0.834 -0.003 1.00 23.34 H new ATOM 0 HA3 GLY A 10 1.058 -0.050 -1.571 1.00 23.34 H new ATOM 8 N SER A 11 1.986 -2.628 -1.712 1.00 1.12 N ATOM 9 CA SER A 11 2.739 -3.758 -2.242 1.00 63.32 C ATOM 10 C SER A 11 2.007 -4.395 -3.419 1.00 52.35 C ATOM 11 O SER A 11 2.035 -5.613 -3.597 1.00 11.41 O ATOM 12 CB SER A 11 2.972 -4.802 -1.148 1.00 5.53 C ATOM 13 OG SER A 11 4.247 -5.406 -1.283 1.00 32.41 O ATOM 0 H SER A 11 0.976 -2.768 -1.688 1.00 1.12 H new ATOM 0 HA SER A 11 3.702 -3.387 -2.592 1.00 63.32 H new ATOM 0 HB2 SER A 11 2.891 -4.331 -0.168 1.00 5.53 H new ATOM 0 HB3 SER A 11 2.197 -5.566 -1.199 1.00 5.53 H new ATOM 0 HG SER A 11 4.311 -6.174 -0.677 1.00 32.41 H new ATOM 19 N TRP A 12 1.352 -3.562 -4.220 1.00 40.04 N ATOM 20 CA TRP A 12 0.611 -4.042 -5.381 1.00 63.44 C ATOM 21 C TRP A 12 1.495 -4.054 -6.624 1.00 55.41 C ATOM 22 O TRP A 12 2.009 -3.016 -7.042 1.00 45.11 O ATOM 23 CB TRP A 12 -0.620 -3.168 -5.624 1.00 33.33 C ATOM 24 CG TRP A 12 -1.628 -3.242 -4.517 1.00 74.41 C ATOM 25 CD1 TRP A 12 -1.480 -2.780 -3.241 1.00 24.34 C ATOM 26 CD2 TRP A 12 -2.939 -3.814 -4.589 1.00 20.33 C ATOM 27 NE1 TRP A 12 -2.619 -3.031 -2.514 1.00 41.43 N ATOM 28 CE2 TRP A 12 -3.529 -3.663 -3.319 1.00 34.23 C ATOM 29 CE3 TRP A 12 -3.672 -4.437 -5.602 1.00 60.42 C ATOM 30 CZ2 TRP A 12 -4.817 -4.114 -3.038 1.00 45.12 C ATOM 31 CZ3 TRP A 12 -4.949 -4.884 -5.322 1.00 72.41 C ATOM 32 CH2 TRP A 12 -5.511 -4.720 -4.049 1.00 73.41 C ATOM 0 H TRP A 12 1.319 -2.551 -4.087 1.00 40.04 H new ATOM 0 HA TRP A 12 0.288 -5.063 -5.178 1.00 63.44 H new ATOM 0 HB2 TRP A 12 -0.303 -2.133 -5.749 1.00 33.33 H new ATOM 0 HB3 TRP A 12 -1.093 -3.471 -6.558 1.00 33.33 H new ATOM 0 HD1 TRP A 12 -0.597 -2.289 -2.859 1.00 24.34 H new ATOM 0 HE1 TRP A 12 -2.763 -2.786 -1.534 1.00 41.43 H new ATOM 0 HE3 TRP A 12 -3.248 -4.567 -6.587 1.00 60.42 H new ATOM 0 HZ2 TRP A 12 -5.252 -3.990 -2.057 1.00 45.12 H new ATOM 0 HZ3 TRP A 12 -5.524 -5.368 -6.098 1.00 72.41 H new ATOM 0 HH2 TRP A 12 -6.512 -5.079 -3.862 1.00 73.41 H new ATOM 43 N THR A 13 1.667 -5.233 -7.212 1.00 74.43 N ATOM 44 CA THR A 13 2.488 -5.379 -8.407 1.00 25.31 C ATOM 45 C THR A 13 1.636 -5.334 -9.670 1.00 11.22 C ATOM 46 O THR A 13 0.497 -5.799 -9.677 1.00 13.31 O ATOM 47 CB THR A 13 3.283 -6.699 -8.385 1.00 13.13 C ATOM 48 OG1 THR A 13 2.384 -7.813 -8.423 1.00 15.43 O ATOM 49 CG2 THR A 13 4.153 -6.786 -7.140 1.00 41.30 C ATOM 0 H THR A 13 1.248 -6.102 -6.880 1.00 74.43 H new ATOM 0 HA THR A 13 3.186 -4.542 -8.414 1.00 25.31 H new ATOM 0 HB THR A 13 3.929 -6.723 -9.263 1.00 13.13 H new ATOM 0 HG1 THR A 13 2.897 -8.648 -8.410 1.00 15.43 H new ATOM 0 HG21 THR A 13 4.705 -7.726 -7.147 1.00 41.30 H new ATOM 0 HG22 THR A 13 4.856 -5.953 -7.128 1.00 41.30 H new ATOM 0 HG23 THR A 13 3.523 -6.741 -6.252 1.00 41.30 H new ATOM 57 N GLU A 14 2.196 -4.771 -10.736 1.00 72.33 N ATOM 58 CA GLU A 14 1.485 -4.666 -12.005 1.00 51.11 C ATOM 59 C GLU A 14 1.956 -5.738 -12.984 1.00 3.33 C ATOM 60 O GLU A 14 3.080 -5.685 -13.485 1.00 73.34 O ATOM 61 CB GLU A 14 1.688 -3.278 -12.615 1.00 45.53 C ATOM 62 CG GLU A 14 0.458 -2.739 -13.326 1.00 44.32 C ATOM 63 CD GLU A 14 0.748 -1.480 -14.121 1.00 22.22 C ATOM 64 OE1 GLU A 14 1.438 -1.580 -15.157 1.00 51.53 O ATOM 65 OE2 GLU A 14 0.286 -0.397 -13.707 1.00 1.34 O ATOM 0 H GLU A 14 3.138 -4.381 -10.746 1.00 72.33 H new ATOM 0 HA GLU A 14 0.423 -4.818 -11.811 1.00 51.11 H new ATOM 0 HB2 GLU A 14 1.975 -2.582 -11.826 1.00 45.53 H new ATOM 0 HB3 GLU A 14 2.517 -3.319 -13.322 1.00 45.53 H new ATOM 0 HG2 GLU A 14 0.065 -3.504 -13.995 1.00 44.32 H new ATOM 0 HG3 GLU A 14 -0.319 -2.529 -12.591 1.00 44.32 H new ATOM 72 N HIS A 15 1.090 -6.710 -13.250 1.00 52.10 N ATOM 73 CA HIS A 15 1.417 -7.795 -14.168 1.00 54.14 C ATOM 74 C HIS A 15 0.301 -7.998 -15.189 1.00 13.41 C ATOM 75 O HIS A 15 -0.867 -8.143 -14.827 1.00 52.12 O ATOM 76 CB HIS A 15 1.657 -9.091 -13.394 1.00 65.34 C ATOM 77 CG HIS A 15 3.095 -9.511 -13.362 1.00 32.31 C ATOM 78 ND1 HIS A 15 3.739 -9.903 -12.207 1.00 15.40 N ATOM 79 CD2 HIS A 15 4.013 -9.601 -14.352 1.00 24.41 C ATOM 80 CE1 HIS A 15 4.991 -10.214 -12.488 1.00 4.53 C ATOM 81 NE2 HIS A 15 5.184 -10.040 -13.783 1.00 13.22 N ATOM 0 H HIS A 15 0.157 -6.769 -12.843 1.00 52.10 H new ATOM 0 HA HIS A 15 2.329 -7.525 -14.701 1.00 54.14 H new ATOM 0 HB2 HIS A 15 1.301 -8.965 -12.372 1.00 65.34 H new ATOM 0 HB3 HIS A 15 1.064 -9.888 -13.843 1.00 65.34 H new ATOM 0 HD2 HIS A 15 3.855 -9.371 -15.395 1.00 24.41 H new ATOM 0 HE1 HIS A 15 5.732 -10.553 -11.779 1.00 4.53 H new ATOM 0 HE2 HIS A 15 6.060 -10.205 -14.280 1.00 13.22 H new ATOM 89 N LYS A 16 0.668 -8.006 -16.466 1.00 13.41 N ATOM 90 CA LYS A 16 -0.301 -8.191 -17.540 1.00 11.23 C ATOM 91 C LYS A 16 -0.320 -9.641 -18.011 1.00 61.34 C ATOM 92 O LYS A 16 0.726 -10.282 -18.121 1.00 15.20 O ATOM 93 CB LYS A 16 0.025 -7.266 -18.714 1.00 44.32 C ATOM 94 CG LYS A 16 1.453 -7.399 -19.215 1.00 62.30 C ATOM 95 CD LYS A 16 1.576 -6.977 -20.669 1.00 52.34 C ATOM 96 CE LYS A 16 1.168 -5.524 -20.864 1.00 73.52 C ATOM 97 NZ LYS A 16 2.002 -4.600 -20.048 1.00 43.44 N ATOM 0 H LYS A 16 1.630 -7.886 -16.783 1.00 13.41 H new ATOM 0 HA LYS A 16 -1.288 -7.941 -17.152 1.00 11.23 H new ATOM 0 HB2 LYS A 16 -0.660 -7.479 -19.534 1.00 44.32 H new ATOM 0 HB3 LYS A 16 -0.150 -6.234 -18.412 1.00 44.32 H new ATOM 0 HG2 LYS A 16 2.113 -6.787 -18.601 1.00 62.30 H new ATOM 0 HG3 LYS A 16 1.783 -8.432 -19.106 1.00 62.30 H new ATOM 0 HD2 LYS A 16 2.604 -7.115 -21.003 1.00 52.34 H new ATOM 0 HD3 LYS A 16 0.950 -7.618 -21.289 1.00 52.34 H new ATOM 0 HE2 LYS A 16 1.258 -5.260 -21.918 1.00 73.52 H new ATOM 0 HE3 LYS A 16 0.119 -5.402 -20.593 1.00 73.52 H new ATOM 0 HZ1 LYS A 16 1.836 -3.620 -20.355 1.00 43.44 H new ATOM 0 HZ2 LYS A 16 1.746 -4.696 -19.045 1.00 43.44 H new ATOM 0 HZ3 LYS A 16 3.007 -4.837 -20.174 1.00 43.44 H new ATOM 111 N SER A 17 -1.515 -10.153 -18.291 1.00 4.35 N ATOM 112 CA SER A 17 -1.669 -11.528 -18.748 1.00 72.54 C ATOM 113 C SER A 17 -0.968 -11.738 -20.087 1.00 44.50 C ATOM 114 O SER A 17 -0.637 -10.789 -20.798 1.00 45.33 O ATOM 115 CB SER A 17 -3.152 -11.882 -18.876 1.00 71.22 C ATOM 116 OG SER A 17 -3.528 -12.020 -20.236 1.00 32.25 O ATOM 0 H SER A 17 -2.390 -9.635 -18.209 1.00 4.35 H new ATOM 0 HA SER A 17 -1.208 -12.184 -18.009 1.00 72.54 H new ATOM 0 HB2 SER A 17 -3.355 -12.811 -18.343 1.00 71.22 H new ATOM 0 HB3 SER A 17 -3.756 -11.106 -18.405 1.00 71.22 H new ATOM 0 HG SER A 17 -4.480 -12.248 -20.291 1.00 32.25 H new ATOM 122 N PRO A 18 -0.735 -13.011 -20.440 1.00 1.44 N ATOM 123 CA PRO A 18 -0.071 -13.376 -21.695 1.00 11.34 C ATOM 124 C PRO A 18 -0.942 -13.094 -22.914 1.00 60.32 C ATOM 125 O PRO A 18 -0.520 -13.304 -24.052 1.00 0.43 O ATOM 126 CB PRO A 18 0.169 -14.880 -21.544 1.00 73.04 C ATOM 127 CG PRO A 18 -0.879 -15.337 -20.589 1.00 23.03 C ATOM 128 CD PRO A 18 -1.102 -14.192 -19.641 1.00 14.45 C ATOM 0 HA PRO A 18 0.840 -12.800 -21.858 1.00 11.34 H new ATOM 0 HB2 PRO A 18 0.082 -15.393 -22.502 1.00 73.04 H new ATOM 0 HB3 PRO A 18 1.169 -15.085 -21.162 1.00 73.04 H new ATOM 0 HG2 PRO A 18 -1.799 -15.595 -21.113 1.00 23.03 H new ATOM 0 HG3 PRO A 18 -0.557 -16.230 -20.054 1.00 23.03 H new ATOM 0 HD2 PRO A 18 -2.138 -14.144 -19.306 1.00 14.45 H new ATOM 0 HD3 PRO A 18 -0.482 -14.282 -18.749 1.00 14.45 H new ATOM 136 N ASP A 19 -2.158 -12.619 -22.670 1.00 10.41 N ATOM 137 CA ASP A 19 -3.088 -12.307 -23.749 1.00 51.10 C ATOM 138 C ASP A 19 -3.186 -10.800 -23.964 1.00 2.33 C ATOM 139 O ASP A 19 -3.860 -10.336 -24.882 1.00 15.32 O ATOM 140 CB ASP A 19 -4.472 -12.881 -23.440 1.00 64.35 C ATOM 141 CG ASP A 19 -5.405 -12.817 -24.634 1.00 4.33 C ATOM 142 OD1 ASP A 19 -4.953 -13.120 -25.758 1.00 24.42 O ATOM 143 OD2 ASP A 19 -6.587 -12.463 -24.443 1.00 61.44 O ATOM 0 H ASP A 19 -2.523 -12.441 -21.734 1.00 10.41 H new ATOM 0 HA ASP A 19 -2.710 -12.763 -24.664 1.00 51.10 H new ATOM 0 HB2 ASP A 19 -4.369 -13.917 -23.118 1.00 64.35 H new ATOM 0 HB3 ASP A 19 -4.913 -12.331 -22.608 1.00 64.35 H new ATOM 148 N GLY A 20 -2.508 -10.040 -23.109 1.00 4.11 N ATOM 149 CA GLY A 20 -2.532 -8.593 -23.221 1.00 73.23 C ATOM 150 C GLY A 20 -3.567 -7.959 -22.313 1.00 51.34 C ATOM 151 O GLY A 20 -4.400 -7.172 -22.765 1.00 22.23 O ATOM 0 H GLY A 20 -1.942 -10.401 -22.341 1.00 4.11 H new ATOM 0 HA2 GLY A 20 -1.547 -8.196 -22.976 1.00 73.23 H new ATOM 0 HA3 GLY A 20 -2.740 -8.315 -24.254 1.00 73.23 H new ATOM 155 N ARG A 21 -3.516 -8.302 -21.030 1.00 53.35 N ATOM 156 CA ARG A 21 -4.459 -7.762 -20.058 1.00 25.25 C ATOM 157 C ARG A 21 -3.740 -7.346 -18.777 1.00 63.24 C ATOM 158 O ARG A 21 -3.413 -8.183 -17.935 1.00 35.10 O ATOM 159 CB ARG A 21 -5.539 -8.796 -19.735 1.00 55.33 C ATOM 160 CG ARG A 21 -6.770 -8.202 -19.069 1.00 22.55 C ATOM 161 CD ARG A 21 -7.588 -7.373 -20.046 1.00 70.31 C ATOM 162 NE ARG A 21 -9.006 -7.355 -19.695 1.00 45.42 N ATOM 163 CZ ARG A 21 -9.938 -6.766 -20.436 1.00 32.41 C ATOM 164 NH1 ARG A 21 -9.605 -6.152 -21.563 1.00 20.33 N ATOM 165 NH2 ARG A 21 -11.208 -6.792 -20.050 1.00 65.20 N ATOM 0 H ARG A 21 -2.832 -8.951 -20.640 1.00 53.35 H new ATOM 0 HA ARG A 21 -4.928 -6.880 -20.495 1.00 25.25 H new ATOM 0 HB2 ARG A 21 -5.840 -9.295 -20.656 1.00 55.33 H new ATOM 0 HB3 ARG A 21 -5.116 -9.560 -19.082 1.00 55.33 H new ATOM 0 HG2 ARG A 21 -7.388 -9.003 -18.664 1.00 22.55 H new ATOM 0 HG3 ARG A 21 -6.465 -7.579 -18.228 1.00 22.55 H new ATOM 0 HD2 ARG A 21 -7.206 -6.352 -20.064 1.00 70.31 H new ATOM 0 HD3 ARG A 21 -7.469 -7.776 -21.052 1.00 70.31 H new ATOM 0 HE ARG A 21 -9.296 -7.820 -18.835 1.00 45.42 H new ATOM 0 HH11 ARG A 21 -8.631 -6.131 -21.864 1.00 20.33 H new ATOM 0 HH12 ARG A 21 -10.323 -5.701 -22.129 1.00 20.33 H new ATOM 0 HH21 ARG A 21 -11.468 -7.264 -19.184 1.00 65.20 H new ATOM 0 HH22 ARG A 21 -11.923 -6.340 -20.619 1.00 65.20 H new ATOM 179 N THR A 22 -3.495 -6.047 -18.638 1.00 1.13 N ATOM 180 CA THR A 22 -2.814 -5.520 -17.462 1.00 44.43 C ATOM 181 C THR A 22 -3.674 -5.673 -16.213 1.00 62.02 C ATOM 182 O THR A 22 -4.733 -5.057 -16.098 1.00 13.53 O ATOM 183 CB THR A 22 -2.451 -4.033 -17.643 1.00 22.54 C ATOM 184 OG1 THR A 22 -1.960 -3.806 -18.969 1.00 30.45 O ATOM 185 CG2 THR A 22 -1.402 -3.606 -16.628 1.00 5.52 C ATOM 0 H THR A 22 -3.758 -5.341 -19.325 1.00 1.13 H new ATOM 0 HA THR A 22 -1.898 -6.099 -17.341 1.00 44.43 H new ATOM 0 HB THR A 22 -3.351 -3.440 -17.484 1.00 22.54 H new ATOM 0 HG1 THR A 22 -1.733 -2.859 -19.076 1.00 30.45 H new ATOM 0 HG21 THR A 22 -1.161 -2.553 -16.775 1.00 5.52 H new ATOM 0 HG22 THR A 22 -1.790 -3.753 -15.620 1.00 5.52 H new ATOM 0 HG23 THR A 22 -0.502 -4.206 -16.761 1.00 5.52 H new ATOM 193 N TYR A 23 -3.212 -6.498 -15.280 1.00 44.31 N ATOM 194 CA TYR A 23 -3.940 -6.733 -14.039 1.00 73.33 C ATOM 195 C TYR A 23 -3.043 -6.498 -12.828 1.00 33.43 C ATOM 196 O TYR A 23 -1.836 -6.734 -12.880 1.00 21.01 O ATOM 197 CB TYR A 23 -4.492 -8.159 -14.010 1.00 73.53 C ATOM 198 CG TYR A 23 -3.420 -9.225 -14.040 1.00 44.34 C ATOM 199 CD1 TYR A 23 -2.706 -9.552 -12.894 1.00 2.20 C ATOM 200 CD2 TYR A 23 -3.119 -9.903 -15.215 1.00 32.21 C ATOM 201 CE1 TYR A 23 -1.724 -10.524 -12.917 1.00 13.23 C ATOM 202 CE2 TYR A 23 -2.141 -10.878 -15.247 1.00 5.44 C ATOM 203 CZ TYR A 23 -1.446 -11.184 -14.095 1.00 62.22 C ATOM 204 OH TYR A 23 -0.469 -12.153 -14.123 1.00 31.20 O ATOM 0 H TYR A 23 -2.336 -7.015 -15.360 1.00 44.31 H new ATOM 0 HA TYR A 23 -4.770 -6.028 -13.995 1.00 73.33 H new ATOM 0 HB2 TYR A 23 -5.095 -8.288 -13.111 1.00 73.53 H new ATOM 0 HB3 TYR A 23 -5.156 -8.300 -14.863 1.00 73.53 H new ATOM 0 HD1 TYR A 23 -2.922 -9.038 -11.969 1.00 2.20 H new ATOM 0 HD2 TYR A 23 -3.659 -9.663 -16.119 1.00 32.21 H new ATOM 0 HE1 TYR A 23 -1.177 -10.765 -12.017 1.00 13.23 H new ATOM 0 HE2 TYR A 23 -1.922 -11.398 -16.168 1.00 5.44 H new ATOM 0 HH TYR A 23 -0.399 -12.521 -15.029 1.00 31.20 H new ATOM 214 N TYR A 24 -3.643 -6.033 -11.738 1.00 21.24 N ATOM 215 CA TYR A 24 -2.900 -5.764 -10.512 1.00 63.24 C ATOM 216 C TYR A 24 -3.031 -6.924 -9.530 1.00 1.12 C ATOM 217 O TYR A 24 -4.075 -7.572 -9.453 1.00 63.51 O ATOM 218 CB TYR A 24 -3.397 -4.472 -9.863 1.00 11.14 C ATOM 219 CG TYR A 24 -3.373 -3.279 -10.791 1.00 50.13 C ATOM 220 CD1 TYR A 24 -4.376 -3.087 -11.734 1.00 4.33 C ATOM 221 CD2 TYR A 24 -2.348 -2.343 -10.725 1.00 62.34 C ATOM 222 CE1 TYR A 24 -4.357 -1.999 -12.585 1.00 0.34 C ATOM 223 CE2 TYR A 24 -2.322 -1.251 -11.571 1.00 62.44 C ATOM 224 CZ TYR A 24 -3.328 -1.084 -12.499 1.00 53.35 C ATOM 225 OH TYR A 24 -3.307 0.002 -13.344 1.00 41.23 O ATOM 0 H TYR A 24 -4.642 -5.834 -11.678 1.00 21.24 H new ATOM 0 HA TYR A 24 -1.848 -5.650 -10.772 1.00 63.24 H new ATOM 0 HB2 TYR A 24 -4.416 -4.623 -9.506 1.00 11.14 H new ATOM 0 HB3 TYR A 24 -2.782 -4.254 -8.990 1.00 11.14 H new ATOM 0 HD1 TYR A 24 -5.184 -3.801 -11.803 1.00 4.33 H new ATOM 0 HD2 TYR A 24 -1.558 -2.471 -10.000 1.00 62.34 H new ATOM 0 HE1 TYR A 24 -5.143 -1.865 -13.313 1.00 0.34 H new ATOM 0 HE2 TYR A 24 -1.518 -0.532 -11.506 1.00 62.44 H new ATOM 0 HH TYR A 24 -2.517 0.550 -13.153 1.00 41.23 H new ATOM 235 N TYR A 25 -1.965 -7.178 -8.780 1.00 24.43 N ATOM 236 CA TYR A 25 -1.958 -8.261 -7.803 1.00 12.45 C ATOM 237 C TYR A 25 -1.295 -7.817 -6.502 1.00 44.35 C ATOM 238 O TYR A 25 -0.117 -7.460 -6.484 1.00 34.11 O ATOM 239 CB TYR A 25 -1.232 -9.482 -8.368 1.00 24.11 C ATOM 240 CG TYR A 25 -1.157 -10.643 -7.402 1.00 3.11 C ATOM 241 CD1 TYR A 25 -0.164 -10.702 -6.432 1.00 5.31 C ATOM 242 CD2 TYR A 25 -2.078 -11.681 -7.460 1.00 32.13 C ATOM 243 CE1 TYR A 25 -0.091 -11.761 -5.548 1.00 4.44 C ATOM 244 CE2 TYR A 25 -2.014 -12.743 -6.579 1.00 22.04 C ATOM 245 CZ TYR A 25 -1.018 -12.778 -5.625 1.00 33.44 C ATOM 246 OH TYR A 25 -0.950 -13.835 -4.746 1.00 21.30 O ATOM 0 H TYR A 25 -1.094 -6.649 -8.829 1.00 24.43 H new ATOM 0 HA TYR A 25 -2.993 -8.529 -7.589 1.00 12.45 H new ATOM 0 HB2 TYR A 25 -1.739 -9.808 -9.276 1.00 24.11 H new ATOM 0 HB3 TYR A 25 -0.221 -9.193 -8.654 1.00 24.11 H new ATOM 0 HD1 TYR A 25 0.563 -9.906 -6.368 1.00 5.31 H new ATOM 0 HD2 TYR A 25 -2.858 -11.657 -8.207 1.00 32.13 H new ATOM 0 HE1 TYR A 25 0.688 -11.792 -4.801 1.00 4.44 H new ATOM 0 HE2 TYR A 25 -2.739 -13.541 -6.637 1.00 22.04 H new ATOM 0 HH TYR A 25 -1.677 -14.464 -4.934 1.00 21.30 H new ATOM 256 N ASN A 26 -2.060 -7.842 -5.416 1.00 71.53 N ATOM 257 CA ASN A 26 -1.548 -7.443 -4.111 1.00 23.15 C ATOM 258 C ASN A 26 -0.767 -8.582 -3.461 1.00 12.21 C ATOM 259 O ASN A 26 -1.279 -9.691 -3.305 1.00 11.04 O ATOM 260 CB ASN A 26 -2.698 -7.013 -3.198 1.00 40.30 C ATOM 261 CG ASN A 26 -2.209 -6.448 -1.878 1.00 62.32 C ATOM 262 OD1 ASN A 26 -2.688 -6.832 -0.811 1.00 3.52 O ATOM 263 ND2 ASN A 26 -1.250 -5.532 -1.946 1.00 20.02 N ATOM 0 H ASN A 26 -3.037 -8.135 -5.414 1.00 71.53 H new ATOM 0 HA ASN A 26 -0.873 -6.599 -4.256 1.00 23.15 H new ATOM 0 HB2 ASN A 26 -3.303 -6.264 -3.709 1.00 40.30 H new ATOM 0 HB3 ASN A 26 -3.345 -7.869 -3.006 1.00 40.30 H new ATOM 0 HD21 ASN A 26 -0.880 -5.116 -1.091 1.00 20.02 H new ATOM 0 HD22 ASN A 26 -0.883 -5.244 -2.853 1.00 20.02 H new ATOM 270 N THR A 27 0.476 -8.300 -3.083 1.00 51.01 N ATOM 271 CA THR A 27 1.328 -9.299 -2.451 1.00 72.41 C ATOM 272 C THR A 27 1.028 -9.415 -0.961 1.00 55.30 C ATOM 273 O THR A 27 1.423 -10.383 -0.313 1.00 10.24 O ATOM 274 CB THR A 27 2.820 -8.965 -2.638 1.00 72.22 C ATOM 275 OG1 THR A 27 3.187 -7.871 -1.790 1.00 72.14 O ATOM 276 CG2 THR A 27 3.118 -8.612 -4.088 1.00 33.44 C ATOM 0 H THR A 27 0.915 -7.387 -3.204 1.00 51.01 H new ATOM 0 HA THR A 27 1.113 -10.250 -2.937 1.00 72.41 H new ATOM 0 HB THR A 27 3.404 -9.845 -2.368 1.00 72.22 H new ATOM 0 HG1 THR A 27 3.561 -7.147 -2.334 1.00 72.14 H new ATOM 0 HG21 THR A 27 4.178 -8.380 -4.196 1.00 33.44 H new ATOM 0 HG22 THR A 27 2.865 -9.457 -4.728 1.00 33.44 H new ATOM 0 HG23 THR A 27 2.525 -7.745 -4.381 1.00 33.44 H new ATOM 284 N GLU A 28 0.325 -8.421 -0.425 1.00 25.32 N ATOM 285 CA GLU A 28 -0.027 -8.413 0.990 1.00 12.11 C ATOM 286 C GLU A 28 -1.223 -9.322 1.258 1.00 31.11 C ATOM 287 O GLU A 28 -1.253 -10.054 2.248 1.00 5.34 O ATOM 288 CB GLU A 28 -0.342 -6.988 1.452 1.00 70.44 C ATOM 289 CG GLU A 28 -0.290 -6.812 2.960 1.00 41.32 C ATOM 290 CD GLU A 28 1.098 -7.039 3.526 1.00 4.41 C ATOM 291 OE1 GLU A 28 1.452 -8.209 3.780 1.00 2.22 O ATOM 292 OE2 GLU A 28 1.831 -6.045 3.715 1.00 41.12 O ATOM 0 H GLU A 28 -0.011 -7.613 -0.949 1.00 25.32 H new ATOM 0 HA GLU A 28 0.827 -8.789 1.553 1.00 12.11 H new ATOM 0 HB2 GLU A 28 0.366 -6.300 0.990 1.00 70.44 H new ATOM 0 HB3 GLU A 28 -1.334 -6.711 1.096 1.00 70.44 H new ATOM 0 HG2 GLU A 28 -0.623 -5.806 3.216 1.00 41.32 H new ATOM 0 HG3 GLU A 28 -0.987 -7.507 3.427 1.00 41.32 H new ATOM 299 N THR A 29 -2.210 -9.270 0.368 1.00 24.44 N ATOM 300 CA THR A 29 -3.409 -10.087 0.509 1.00 42.35 C ATOM 301 C THR A 29 -3.401 -11.249 -0.478 1.00 11.11 C ATOM 302 O THR A 29 -4.270 -12.120 -0.434 1.00 21.21 O ATOM 303 CB THR A 29 -4.685 -9.252 0.291 1.00 31.11 C ATOM 304 OG1 THR A 29 -4.767 -8.829 -1.074 1.00 40.14 O ATOM 305 CG2 THR A 29 -4.699 -8.037 1.206 1.00 52.32 C ATOM 0 H THR A 29 -2.202 -8.671 -0.457 1.00 24.44 H new ATOM 0 HA THR A 29 -3.408 -10.478 1.526 1.00 42.35 H new ATOM 0 HB THR A 29 -5.546 -9.876 0.529 1.00 31.11 H new ATOM 0 HG1 THR A 29 -4.225 -8.022 -1.200 1.00 40.14 H new ATOM 0 HG21 THR A 29 -5.609 -7.463 1.034 1.00 52.32 H new ATOM 0 HG22 THR A 29 -4.667 -8.364 2.245 1.00 52.32 H new ATOM 0 HG23 THR A 29 -3.831 -7.413 0.995 1.00 52.32 H new ATOM 313 N LYS A 30 -2.414 -11.257 -1.368 1.00 33.03 N ATOM 314 CA LYS A 30 -2.291 -12.314 -2.365 1.00 14.41 C ATOM 315 C LYS A 30 -3.524 -12.360 -3.263 1.00 25.31 C ATOM 316 O LYS A 30 -3.976 -13.436 -3.654 1.00 15.31 O ATOM 317 CB LYS A 30 -2.094 -13.668 -1.681 1.00 32.31 C ATOM 318 CG LYS A 30 -0.896 -13.710 -0.749 1.00 24.31 C ATOM 319 CD LYS A 30 0.404 -13.880 -1.518 1.00 74.05 C ATOM 320 CE LYS A 30 1.609 -13.847 -0.591 1.00 50.24 C ATOM 321 NZ LYS A 30 2.866 -14.207 -1.303 1.00 43.04 N ATOM 0 H LYS A 30 -1.687 -10.543 -1.419 1.00 33.03 H new ATOM 0 HA LYS A 30 -1.420 -12.097 -2.984 1.00 14.41 H new ATOM 0 HB2 LYS A 30 -2.993 -13.914 -1.115 1.00 32.31 H new ATOM 0 HB3 LYS A 30 -1.977 -14.438 -2.444 1.00 32.31 H new ATOM 0 HG2 LYS A 30 -0.856 -12.791 -0.164 1.00 24.31 H new ATOM 0 HG3 LYS A 30 -1.012 -14.532 -0.043 1.00 24.31 H new ATOM 0 HD2 LYS A 30 0.386 -14.826 -2.060 1.00 74.05 H new ATOM 0 HD3 LYS A 30 0.494 -13.088 -2.262 1.00 74.05 H new ATOM 0 HE2 LYS A 30 1.708 -12.851 -0.160 1.00 50.24 H new ATOM 0 HE3 LYS A 30 1.450 -14.538 0.237 1.00 50.24 H new ATOM 0 HZ1 LYS A 30 3.664 -14.173 -0.637 1.00 43.04 H new ATOM 0 HZ2 LYS A 30 2.781 -15.167 -1.693 1.00 43.04 H new ATOM 0 HZ3 LYS A 30 3.032 -13.532 -2.077 1.00 43.04 H new ATOM 335 N GLN A 31 -4.059 -11.188 -3.586 1.00 51.34 N ATOM 336 CA GLN A 31 -5.238 -11.096 -4.439 1.00 73.42 C ATOM 337 C GLN A 31 -4.897 -10.435 -5.771 1.00 14.15 C ATOM 338 O GLN A 31 -3.802 -9.903 -5.948 1.00 24.10 O ATOM 339 CB GLN A 31 -6.344 -10.310 -3.734 1.00 12.43 C ATOM 340 CG GLN A 31 -6.845 -10.972 -2.460 1.00 63.13 C ATOM 341 CD GLN A 31 -7.186 -12.436 -2.659 1.00 40.32 C ATOM 342 OE1 GLN A 31 -6.331 -13.310 -2.514 1.00 42.33 O ATOM 343 NE2 GLN A 31 -8.441 -12.711 -2.993 1.00 74.11 N ATOM 0 H GLN A 31 -3.695 -10.289 -3.270 1.00 51.34 H new ATOM 0 HA GLN A 31 -5.591 -12.108 -4.637 1.00 73.42 H new ATOM 0 HB2 GLN A 31 -5.973 -9.313 -3.494 1.00 12.43 H new ATOM 0 HB3 GLN A 31 -7.181 -10.182 -4.420 1.00 12.43 H new ATOM 0 HG2 GLN A 31 -6.084 -10.882 -1.685 1.00 63.13 H new ATOM 0 HG3 GLN A 31 -7.728 -10.442 -2.103 1.00 63.13 H new ATOM 0 HE21 GLN A 31 -9.117 -11.955 -3.103 1.00 74.11 H new ATOM 0 HE22 GLN A 31 -8.729 -13.678 -3.140 1.00 74.11 H new ATOM 352 N SER A 32 -5.843 -10.472 -6.704 1.00 33.24 N ATOM 353 CA SER A 32 -5.642 -9.880 -8.021 1.00 25.02 C ATOM 354 C SER A 32 -6.910 -9.182 -8.503 1.00 4.35 C ATOM 355 O SER A 32 -8.016 -9.509 -8.072 1.00 23.45 O ATOM 356 CB SER A 32 -5.223 -10.954 -9.027 1.00 51.53 C ATOM 357 OG SER A 32 -6.325 -11.374 -9.812 1.00 54.14 O ATOM 0 H SER A 32 -6.757 -10.906 -6.572 1.00 33.24 H new ATOM 0 HA SER A 32 -4.848 -9.137 -7.941 1.00 25.02 H new ATOM 0 HB2 SER A 32 -4.438 -10.564 -9.675 1.00 51.53 H new ATOM 0 HB3 SER A 32 -4.803 -11.809 -8.497 1.00 51.53 H new ATOM 0 HG SER A 32 -6.031 -12.059 -10.448 1.00 54.14 H new ATOM 363 N THR A 33 -6.741 -8.216 -9.400 1.00 51.33 N ATOM 364 CA THR A 33 -7.870 -7.469 -9.941 1.00 31.32 C ATOM 365 C THR A 33 -7.522 -6.843 -11.286 1.00 61.44 C ATOM 366 O THR A 33 -6.361 -6.837 -11.696 1.00 52.54 O ATOM 367 CB THR A 33 -8.325 -6.360 -8.974 1.00 2.13 C ATOM 368 OG1 THR A 33 -9.552 -5.782 -9.433 1.00 61.30 O ATOM 369 CG2 THR A 33 -7.263 -5.278 -8.854 1.00 5.41 C ATOM 0 H THR A 33 -5.833 -7.932 -9.767 1.00 51.33 H new ATOM 0 HA THR A 33 -8.684 -8.181 -10.075 1.00 31.32 H new ATOM 0 HB THR A 33 -8.480 -6.806 -7.992 1.00 2.13 H new ATOM 0 HG1 THR A 33 -9.998 -5.327 -8.688 1.00 61.30 H new ATOM 0 HG21 THR A 33 -7.607 -4.506 -8.166 1.00 5.41 H new ATOM 0 HG22 THR A 33 -6.339 -5.716 -8.476 1.00 5.41 H new ATOM 0 HG23 THR A 33 -7.081 -4.836 -9.834 1.00 5.41 H new ATOM 377 N TRP A 34 -8.533 -6.318 -11.969 1.00 31.35 N ATOM 378 CA TRP A 34 -8.333 -5.689 -13.269 1.00 4.11 C ATOM 379 C TRP A 34 -8.274 -4.171 -13.136 1.00 34.12 C ATOM 380 O TRP A 34 -7.780 -3.480 -14.026 1.00 71.31 O ATOM 381 CB TRP A 34 -9.455 -6.086 -14.229 1.00 63.33 C ATOM 382 CG TRP A 34 -9.658 -7.568 -14.324 1.00 74.21 C ATOM 383 CD1 TRP A 34 -10.700 -8.287 -13.810 1.00 41.24 C ATOM 384 CD2 TRP A 34 -8.797 -8.512 -14.970 1.00 53.14 C ATOM 385 NE1 TRP A 34 -10.538 -9.621 -14.098 1.00 50.45 N ATOM 386 CE2 TRP A 34 -9.379 -9.785 -14.810 1.00 11.30 C ATOM 387 CE3 TRP A 34 -7.593 -8.406 -15.671 1.00 3.53 C ATOM 388 CZ2 TRP A 34 -8.795 -10.940 -15.323 1.00 54.35 C ATOM 389 CZ3 TRP A 34 -7.014 -9.553 -16.179 1.00 54.14 C ATOM 390 CH2 TRP A 34 -7.616 -10.806 -16.005 1.00 31.34 C ATOM 0 H TRP A 34 -9.500 -6.316 -11.644 1.00 31.35 H new ATOM 0 HA TRP A 34 -7.381 -6.037 -13.670 1.00 4.11 H new ATOM 0 HB2 TRP A 34 -10.385 -5.619 -13.903 1.00 63.33 H new ATOM 0 HB3 TRP A 34 -9.231 -5.693 -15.221 1.00 63.33 H new ATOM 0 HD1 TRP A 34 -11.529 -7.869 -13.259 1.00 41.24 H new ATOM 0 HE1 TRP A 34 -11.177 -10.368 -13.826 1.00 50.45 H new ATOM 0 HE3 TRP A 34 -7.123 -7.444 -15.813 1.00 3.53 H new ATOM 0 HZ2 TRP A 34 -9.256 -11.907 -15.188 1.00 54.35 H new ATOM 0 HZ3 TRP A 34 -6.082 -9.482 -16.719 1.00 54.14 H new ATOM 0 HH2 TRP A 34 -7.140 -11.684 -16.417 1.00 31.34 H new ATOM 401 N GLU A 35 -8.782 -3.659 -12.019 1.00 22.22 N ATOM 402 CA GLU A 35 -8.787 -2.222 -11.771 1.00 70.24 C ATOM 403 C GLU A 35 -7.661 -1.830 -10.819 1.00 32.12 C ATOM 404 O GLU A 35 -7.323 -2.575 -9.899 1.00 1.13 O ATOM 405 CB GLU A 35 -10.135 -1.787 -11.192 1.00 42.23 C ATOM 406 CG GLU A 35 -10.382 -2.292 -9.781 1.00 13.43 C ATOM 407 CD GLU A 35 -11.779 -1.973 -9.284 1.00 32.11 C ATOM 408 OE1 GLU A 35 -12.552 -1.351 -10.042 1.00 61.33 O ATOM 409 OE2 GLU A 35 -12.099 -2.347 -8.136 1.00 12.42 O ATOM 0 H GLU A 35 -9.195 -4.218 -11.272 1.00 22.22 H new ATOM 0 HA GLU A 35 -8.628 -1.714 -12.722 1.00 70.24 H new ATOM 0 HB2 GLU A 35 -10.187 -0.698 -11.194 1.00 42.23 H new ATOM 0 HB3 GLU A 35 -10.933 -2.146 -11.842 1.00 42.23 H new ATOM 0 HG2 GLU A 35 -10.228 -3.371 -9.753 1.00 13.43 H new ATOM 0 HG3 GLU A 35 -9.650 -1.848 -9.107 1.00 13.43 H new ATOM 416 N LYS A 36 -7.084 -0.655 -11.047 1.00 22.34 N ATOM 417 CA LYS A 36 -5.996 -0.162 -10.210 1.00 54.40 C ATOM 418 C LYS A 36 -6.383 -0.204 -8.735 1.00 4.20 C ATOM 419 O LYS A 36 -7.559 -0.152 -8.375 1.00 3.23 O ATOM 420 CB LYS A 36 -5.626 1.268 -10.610 1.00 52.35 C ATOM 421 CG LYS A 36 -6.787 2.244 -10.524 1.00 1.11 C ATOM 422 CD LYS A 36 -6.349 3.662 -10.850 1.00 1.13 C ATOM 423 CE LYS A 36 -6.366 3.920 -12.349 1.00 14.34 C ATOM 424 NZ LYS A 36 -6.545 5.365 -12.660 1.00 53.53 N ATOM 0 H LYS A 36 -7.352 -0.026 -11.804 1.00 22.34 H new ATOM 0 HA LYS A 36 -5.133 -0.810 -10.360 1.00 54.40 H new ATOM 0 HB2 LYS A 36 -4.819 1.619 -9.967 1.00 52.35 H new ATOM 0 HB3 LYS A 36 -5.241 1.263 -11.630 1.00 52.35 H new ATOM 0 HG2 LYS A 36 -7.573 1.937 -11.214 1.00 1.11 H new ATOM 0 HG3 LYS A 36 -7.214 2.216 -9.521 1.00 1.11 H new ATOM 0 HD2 LYS A 36 -7.008 4.372 -10.350 1.00 1.13 H new ATOM 0 HD3 LYS A 36 -5.345 3.832 -10.462 1.00 1.13 H new ATOM 0 HE2 LYS A 36 -5.434 3.566 -12.789 1.00 14.34 H new ATOM 0 HE3 LYS A 36 -7.172 3.347 -12.807 1.00 14.34 H new ATOM 0 HZ1 LYS A 36 -6.551 5.500 -13.691 1.00 53.53 H new ATOM 0 HZ2 LYS A 36 -7.447 5.697 -12.262 1.00 53.53 H new ATOM 0 HZ3 LYS A 36 -5.762 5.909 -12.244 1.00 53.53 H new ATOM 438 N PRO A 37 -5.371 -0.299 -7.860 1.00 5.01 N ATOM 439 CA PRO A 37 -5.580 -0.348 -6.410 1.00 22.02 C ATOM 440 C PRO A 37 -6.069 0.983 -5.849 1.00 43.23 C ATOM 441 O PRO A 37 -5.290 1.755 -5.288 1.00 73.42 O ATOM 442 CB PRO A 37 -4.190 -0.681 -5.862 1.00 2.21 C ATOM 443 CG PRO A 37 -3.244 -0.183 -6.900 1.00 73.41 C ATOM 444 CD PRO A 37 -3.944 -0.365 -8.219 1.00 21.44 C ATOM 0 HA PRO A 37 -6.347 -1.072 -6.133 1.00 22.02 H new ATOM 0 HB2 PRO A 37 -4.016 -0.195 -4.902 1.00 2.21 H new ATOM 0 HB3 PRO A 37 -4.074 -1.753 -5.702 1.00 2.21 H new ATOM 0 HG2 PRO A 37 -2.996 0.865 -6.731 1.00 73.41 H new ATOM 0 HG3 PRO A 37 -2.308 -0.741 -6.875 1.00 73.41 H new ATOM 0 HD2 PRO A 37 -3.672 0.416 -8.929 1.00 21.44 H new ATOM 0 HD3 PRO A 37 -3.689 -1.319 -8.681 1.00 21.44 H new ATOM 452 N ASP A 38 -7.362 1.246 -6.004 1.00 65.04 N ATOM 453 CA ASP A 38 -7.955 2.484 -5.512 1.00 64.01 C ATOM 454 C ASP A 38 -9.203 2.197 -4.684 1.00 30.41 C ATOM 455 O ASP A 38 -10.106 3.029 -4.594 1.00 43.02 O ATOM 456 CB ASP A 38 -8.304 3.407 -6.680 1.00 42.15 C ATOM 457 CG ASP A 38 -7.092 4.138 -7.223 1.00 4.30 C ATOM 458 OD1 ASP A 38 -6.028 3.500 -7.363 1.00 23.03 O ATOM 459 OD2 ASP A 38 -7.207 5.349 -7.507 1.00 44.21 O ATOM 0 H ASP A 38 -8.020 0.618 -6.467 1.00 65.04 H new ATOM 0 HA ASP A 38 -7.223 2.980 -4.874 1.00 64.01 H new ATOM 0 HB2 ASP A 38 -8.759 2.821 -7.479 1.00 42.15 H new ATOM 0 HB3 ASP A 38 -9.048 4.134 -6.355 1.00 42.15 H new ATOM 464 N ASP A 39 -9.248 1.013 -4.081 1.00 44.55 N ATOM 465 CA ASP A 39 -10.385 0.616 -3.260 1.00 74.14 C ATOM 466 C ASP A 39 -9.953 0.361 -1.820 1.00 32.12 C ATOM 467 O ASP A 39 -10.770 0.002 -0.971 1.00 31.33 O ATOM 468 CB ASP A 39 -11.045 -0.638 -3.838 1.00 2.44 C ATOM 469 CG ASP A 39 -12.513 -0.739 -3.474 1.00 20.25 C ATOM 470 OD1 ASP A 39 -13.241 0.259 -3.657 1.00 3.32 O ATOM 471 OD2 ASP A 39 -12.935 -1.818 -3.006 1.00 44.42 O ATOM 0 H ASP A 39 -8.510 0.312 -4.146 1.00 44.55 H new ATOM 0 HA ASP A 39 -11.107 1.432 -3.264 1.00 74.14 H new ATOM 0 HB2 ASP A 39 -10.942 -0.632 -4.923 1.00 2.44 H new ATOM 0 HB3 ASP A 39 -10.521 -1.522 -3.473 1.00 2.44 H new TER 476 ASP A 39