USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 354 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 32 HIS : no HE2:sc= -0.52 K(o=-1.7,f=-2.7) USER MOD Set 1.2: B 117 TYR OH : rot 29:sc= -1.14 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= 0.391 K(o=0.39,f=-1.3) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.24 F(o=-3.3!,f=-1.2) USER MOD Single : A 33 ASN : amide:sc= -0.473 X(o=-0.47,f=-0.045) USER MOD Single : A 34 THR OG1 : rot 75:sc= 1.1 USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= 3.51 (180deg=3.11) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0842 USER MOD Single : A 37 THR OG1 : rot 37:sc= -0.005 USER MOD Single : A 38 THR OG1 : rot -164:sc= 0.388 USER MOD Single : A 45 LYS NZ :NH3+ -116:sc= -0.243 (180deg=-1.38!) USER MOD Single : B 112 THR OG1 : rot 41:sc= 0.15 USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 8.864 -6.433 1.443 1.00 15.00 N ATOM 2 CA PHE A 12 9.995 -5.519 1.158 1.00 15.00 C ATOM 3 C PHE A 12 9.573 -4.061 1.332 1.00 15.00 C ATOM 4 O PHE A 12 10.329 -3.143 1.011 1.00 15.00 O ATOM 5 CB PHE A 12 10.538 -5.760 -0.264 1.00 15.00 C ATOM 6 CG PHE A 12 9.617 -5.336 -1.380 1.00 15.00 C ATOM 7 CD1 PHE A 12 8.656 -6.199 -1.877 1.00 15.00 C ATOM 8 CD2 PHE A 12 9.729 -4.076 -1.941 1.00 15.00 C ATOM 9 CE1 PHE A 12 7.822 -5.810 -2.909 1.00 15.00 C ATOM 10 CE2 PHE A 12 8.899 -3.680 -2.970 1.00 15.00 C ATOM 11 CZ PHE A 12 7.945 -4.549 -3.454 1.00 15.00 C ATOM 0 HA PHE A 12 10.791 -5.729 1.872 1.00 15.00 H new ATOM 0 HB2 PHE A 12 11.483 -5.227 -0.371 1.00 15.00 H new ATOM 0 HB3 PHE A 12 10.757 -6.822 -0.378 1.00 15.00 H new ATOM 0 HD1 PHE A 12 8.556 -7.188 -1.454 1.00 15.00 H new ATOM 0 HD2 PHE A 12 10.477 -3.392 -1.568 1.00 15.00 H new ATOM 0 HE1 PHE A 12 7.076 -6.492 -3.288 1.00 15.00 H new ATOM 0 HE2 PHE A 12 8.997 -2.692 -3.395 1.00 15.00 H new ATOM 0 HZ PHE A 12 7.294 -4.243 -4.260 1.00 15.00 H new ATOM 21 N LEU A 13 8.370 -3.848 1.858 1.00 15.00 N ATOM 22 CA LEU A 13 7.888 -2.500 2.120 1.00 15.00 C ATOM 23 C LEU A 13 8.076 -2.159 3.588 1.00 15.00 C ATOM 24 O LEU A 13 8.208 -3.058 4.423 1.00 15.00 O ATOM 25 CB LEU A 13 6.402 -2.339 1.756 1.00 15.00 C ATOM 26 CG LEU A 13 6.049 -2.461 0.269 1.00 15.00 C ATOM 27 CD1 LEU A 13 7.004 -1.632 -0.580 1.00 15.00 C ATOM 28 CD2 LEU A 13 6.040 -3.914 -0.178 1.00 15.00 C ATOM 0 H LEU A 13 7.716 -4.589 2.109 1.00 15.00 H new ATOM 0 HA LEU A 13 8.469 -1.822 1.495 1.00 15.00 H new ATOM 0 HB2 LEU A 13 5.832 -3.088 2.305 1.00 15.00 H new ATOM 0 HB3 LEU A 13 6.067 -1.363 2.108 1.00 15.00 H new ATOM 0 HG LEU A 13 5.042 -2.068 0.129 1.00 15.00 H new ATOM 0 HD11 LEU A 13 6.736 -1.732 -1.632 1.00 15.00 H new ATOM 0 HD12 LEU A 13 6.936 -0.584 -0.287 1.00 15.00 H new ATOM 0 HD13 LEU A 13 8.024 -1.985 -0.430 1.00 15.00 H new ATOM 0 HD21 LEU A 13 5.786 -3.967 -1.237 1.00 15.00 H new ATOM 0 HD22 LEU A 13 7.026 -4.350 -0.019 1.00 15.00 H new ATOM 0 HD23 LEU A 13 5.301 -4.468 0.401 1.00 15.00 H new ATOM 40 N PRO A 14 8.115 -0.851 3.901 1.00 15.00 N ATOM 41 CA PRO A 14 8.075 -0.322 5.267 1.00 15.00 C ATOM 42 C PRO A 14 7.227 -1.150 6.234 1.00 15.00 C ATOM 43 O PRO A 14 6.167 -1.661 5.868 1.00 15.00 O ATOM 44 CB PRO A 14 7.425 1.031 5.020 1.00 15.00 C ATOM 45 CG PRO A 14 8.068 1.492 3.764 1.00 15.00 C ATOM 46 CD PRO A 14 8.234 0.253 2.921 1.00 15.00 C ATOM 0 HA PRO A 14 9.056 -0.309 5.742 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.344 0.944 4.911 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.608 1.722 5.843 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.451 2.233 3.256 1.00 15.00 H new ATOM 0 HG3 PRO A 14 9.031 1.962 3.965 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.468 0.188 2.148 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.199 0.238 2.415 1.00 15.00 H new ATOM 54 N LYS A 15 7.707 -1.248 7.471 1.00 15.00 N ATOM 55 CA LYS A 15 7.023 -1.983 8.535 1.00 15.00 C ATOM 56 C LYS A 15 5.545 -1.609 8.605 1.00 15.00 C ATOM 57 O LYS A 15 5.196 -0.482 8.952 1.00 15.00 O ATOM 58 CB LYS A 15 7.689 -1.684 9.879 1.00 15.00 C ATOM 59 CG LYS A 15 9.159 -2.074 9.935 1.00 15.00 C ATOM 60 CD LYS A 15 9.852 -1.498 11.162 1.00 15.00 C ATOM 61 CE LYS A 15 9.210 -1.975 12.455 1.00 15.00 C ATOM 62 NZ LYS A 15 9.908 -1.435 13.651 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.584 -0.819 7.766 1.00 15.00 H new ATOM 0 HA LYS A 15 7.097 -3.047 8.312 1.00 15.00 H new ATOM 0 HB2 LYS A 15 7.597 -0.619 10.091 1.00 15.00 H new ATOM 0 HB3 LYS A 15 7.152 -2.213 10.666 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.246 -3.160 9.945 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.663 -1.722 9.035 1.00 15.00 H new ATOM 0 HD2 LYS A 15 10.904 -1.784 11.152 1.00 15.00 H new ATOM 0 HD3 LYS A 15 9.818 -0.409 11.120 1.00 15.00 H new ATOM 0 HE2 LYS A 15 8.164 -1.669 12.476 1.00 15.00 H new ATOM 0 HE3 LYS A 15 9.224 -3.064 12.487 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 9.441 -1.783 14.512 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.900 -1.748 13.645 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.873 -0.396 13.634 1.00 15.00 H new ATOM 76 N GLY A 16 4.687 -2.555 8.254 1.00 15.00 N ATOM 77 CA GLY A 16 3.261 -2.314 8.295 1.00 15.00 C ATOM 78 C GLY A 16 2.624 -2.361 6.922 1.00 15.00 C ATOM 79 O GLY A 16 1.429 -2.649 6.797 1.00 15.00 O ATOM 0 H GLY A 16 4.955 -3.488 7.941 1.00 15.00 H new ATOM 0 HA2 GLY A 16 2.789 -3.058 8.937 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.074 -1.339 8.746 1.00 15.00 H new ATOM 83 N TRP A 17 3.423 -2.101 5.894 1.00 15.00 N ATOM 84 CA TRP A 17 2.926 -2.039 4.525 1.00 15.00 C ATOM 85 C TRP A 17 3.133 -3.366 3.797 1.00 15.00 C ATOM 86 O TRP A 17 4.225 -3.931 3.791 1.00 15.00 O ATOM 87 CB TRP A 17 3.618 -0.917 3.751 1.00 15.00 C ATOM 88 CG TRP A 17 3.305 0.456 4.253 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.938 1.090 5.274 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.310 1.377 3.756 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.420 2.346 5.451 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.423 2.551 4.532 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.333 1.343 2.737 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.619 3.667 4.321 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.543 2.451 2.540 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.691 3.602 3.321 1.00 15.00 C ATOM 0 H TRP A 17 4.424 -1.929 5.984 1.00 15.00 H new ATOM 0 HA TRP A 17 1.856 -1.835 4.575 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.696 -1.071 3.796 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.330 -0.983 2.702 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.737 0.664 5.863 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.726 3.020 6.153 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.209 0.463 2.124 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 1.725 4.554 4.927 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.209 2.432 1.765 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.059 4.456 3.129 1.00 15.00 H new ATOM 107 N GLU A 18 2.066 -3.830 3.176 1.00 15.00 N ATOM 108 CA GLU A 18 2.065 -5.037 2.371 1.00 15.00 C ATOM 109 C GLU A 18 1.829 -4.661 0.910 1.00 15.00 C ATOM 110 O GLU A 18 1.168 -3.659 0.629 1.00 15.00 O ATOM 111 CB GLU A 18 0.958 -5.975 2.871 1.00 15.00 C ATOM 112 CG GLU A 18 0.870 -7.287 2.114 1.00 15.00 C ATOM 113 CD GLU A 18 2.161 -8.075 2.166 1.00 15.00 C ATOM 114 OE1 GLU A 18 3.034 -7.853 1.305 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 2.312 -8.922 3.074 1.00 15.00 O ATOM 0 H GLU A 18 1.157 -3.369 3.218 1.00 15.00 H new ATOM 0 HA GLU A 18 3.024 -5.549 2.454 1.00 15.00 H new ATOM 0 HB2 GLU A 18 1.126 -6.187 3.927 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.000 -5.460 2.798 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.063 -7.890 2.531 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.613 -7.086 1.074 1.00 15.00 H new ATOM 122 N VAL A 19 2.366 -5.442 -0.014 1.00 15.00 N ATOM 123 CA VAL A 19 2.185 -5.157 -1.430 1.00 15.00 C ATOM 124 C VAL A 19 0.991 -5.933 -2.000 1.00 15.00 C ATOM 125 O VAL A 19 1.000 -7.162 -2.083 1.00 15.00 O ATOM 126 CB VAL A 19 3.469 -5.449 -2.251 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.909 -6.900 -2.110 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.265 -5.088 -3.715 1.00 15.00 C ATOM 0 H VAL A 19 2.926 -6.271 0.187 1.00 15.00 H new ATOM 0 HA VAL A 19 1.977 -4.090 -1.516 1.00 15.00 H new ATOM 0 HB VAL A 19 4.266 -4.824 -1.848 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.811 -7.066 -2.699 1.00 15.00 H new ATOM 0 HG12 VAL A 19 4.115 -7.118 -1.062 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.116 -7.557 -2.468 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.177 -5.300 -4.273 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.444 -5.677 -4.124 1.00 15.00 H new ATOM 0 HG23 VAL A 19 3.027 -4.027 -3.799 1.00 15.00 H new ATOM 138 N ARG A 20 -0.054 -5.206 -2.362 1.00 15.00 N ATOM 139 CA ARG A 20 -1.230 -5.811 -2.968 1.00 15.00 C ATOM 140 C ARG A 20 -1.321 -5.383 -4.429 1.00 15.00 C ATOM 141 O ARG A 20 -1.389 -4.193 -4.732 1.00 15.00 O ATOM 142 CB ARG A 20 -2.496 -5.393 -2.212 1.00 15.00 C ATOM 143 CG ARG A 20 -3.740 -6.170 -2.619 1.00 15.00 C ATOM 144 CD ARG A 20 -3.757 -7.565 -2.016 1.00 15.00 C ATOM 145 NE ARG A 20 -4.015 -7.544 -0.574 1.00 15.00 N ATOM 146 CZ ARG A 20 -4.086 -8.639 0.183 1.00 15.00 C ATOM 147 NH1 ARG A 20 -3.928 -9.838 -0.367 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -4.329 -8.535 1.481 1.00 15.00 N ATOM 0 H ARG A 20 -0.112 -4.194 -2.247 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.143 -6.896 -2.914 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.330 -5.526 -1.143 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.673 -4.330 -2.378 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.629 -5.626 -2.300 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.783 -6.243 -3.706 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -4.522 -8.163 -2.511 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -2.800 -8.052 -2.205 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.148 -6.639 -0.123 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -3.752 -9.921 -1.368 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -3.982 -10.676 0.212 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.462 -7.616 1.903 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -4.383 -9.374 2.059 1.00 15.00 H new ATOM 162 N HIS A 21 -1.304 -6.342 -5.340 1.00 15.00 N ATOM 163 CA HIS A 21 -1.307 -6.016 -6.756 1.00 15.00 C ATOM 164 C HIS A 21 -2.726 -6.007 -7.304 1.00 15.00 C ATOM 165 O HIS A 21 -3.394 -7.040 -7.340 1.00 15.00 O ATOM 166 CB HIS A 21 -0.453 -7.003 -7.552 1.00 15.00 C ATOM 167 CG HIS A 21 0.155 -6.403 -8.782 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.548 -6.187 -9.950 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.410 -5.956 -9.012 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.251 -5.637 -10.844 1.00 15.00 C ATOM 171 NE2 HIS A 21 1.442 -5.486 -10.299 1.00 15.00 N ATOM 0 H HIS A 21 -1.288 -7.340 -5.129 1.00 15.00 H new ATOM 0 HA HIS A 21 -0.878 -5.020 -6.864 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.342 -7.384 -6.911 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.068 -7.856 -7.838 1.00 15.00 H new ATOM 0 HD1 HIS A 21 -1.531 -6.417 -10.099 1.00 15.00 H new ATOM 0 HD2 HIS A 21 2.233 -5.967 -8.313 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.024 -5.358 -11.851 1.00 15.00 H new ATOM 180 N ALA A 22 -3.177 -4.835 -7.718 1.00 15.00 N ATOM 181 CA ALA A 22 -4.493 -4.683 -8.322 1.00 15.00 C ATOM 182 C ALA A 22 -4.477 -5.208 -9.760 1.00 15.00 C ATOM 183 O ALA A 22 -3.419 -5.610 -10.255 1.00 15.00 O ATOM 184 CB ALA A 22 -4.900 -3.210 -8.297 1.00 15.00 C ATOM 0 H ALA A 22 -2.647 -3.967 -7.646 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.220 -5.262 -7.752 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -5.885 -3.097 -8.749 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -4.932 -2.859 -7.266 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.174 -2.622 -8.858 1.00 15.00 H new ATOM 190 N PRO A 23 -5.641 -5.240 -10.448 1.00 15.00 N ATOM 191 CA PRO A 23 -5.686 -5.506 -11.890 1.00 15.00 C ATOM 192 C PRO A 23 -4.912 -4.441 -12.662 1.00 15.00 C ATOM 193 O PRO A 23 -4.547 -4.627 -13.822 1.00 15.00 O ATOM 194 CB PRO A 23 -7.178 -5.453 -12.238 1.00 15.00 C ATOM 195 CG PRO A 23 -7.890 -5.637 -10.942 1.00 15.00 C ATOM 196 CD PRO A 23 -6.990 -5.068 -9.880 1.00 15.00 C ATOM 0 HA PRO A 23 -5.231 -6.461 -12.151 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -7.441 -4.501 -12.700 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.444 -6.236 -12.948 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -8.852 -5.125 -10.951 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.092 -6.692 -10.756 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.213 -4.019 -9.684 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.099 -5.599 -8.934 1.00 15.00 H new ATOM 204 N ASN A 24 -4.717 -3.308 -11.999 1.00 15.00 N ATOM 205 CA ASN A 24 -3.840 -2.246 -12.473 1.00 15.00 C ATOM 206 C ASN A 24 -2.430 -2.797 -12.617 1.00 15.00 C ATOM 207 O ASN A 24 -1.980 -3.561 -11.759 1.00 15.00 O ATOM 208 CB ASN A 24 -3.851 -1.111 -11.442 1.00 15.00 C ATOM 209 CG ASN A 24 -3.551 0.264 -12.022 1.00 15.00 C ATOM 210 OD1 ASN A 24 -2.774 0.327 -13.093 1.00 15.00 O flip ATOM 211 ND2 ASN A 24 -4.022 1.273 -11.499 1.00 15.00 N flip ATOM 0 H ASN A 24 -5.168 -3.099 -11.108 1.00 15.00 H new ATOM 0 HA ASN A 24 -4.180 -1.871 -13.438 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -4.828 -1.084 -10.959 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -3.118 -1.333 -10.666 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -4.617 1.190 -10.675 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -3.818 2.193 -11.890 1.00 15.00 H new ATOM 218 N GLY A 25 -1.728 -2.422 -13.683 1.00 15.00 N ATOM 219 CA GLY A 25 -0.308 -2.736 -13.783 1.00 15.00 C ATOM 220 C GLY A 25 0.489 -1.891 -12.807 1.00 15.00 C ATOM 221 O GLY A 25 1.498 -1.278 -13.152 1.00 15.00 O ATOM 0 H GLY A 25 -2.112 -1.909 -14.477 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -0.147 -3.794 -13.574 1.00 15.00 H new ATOM 0 HA3 GLY A 25 0.041 -2.555 -14.800 1.00 15.00 H new ATOM 225 N ARG A 26 0.004 -1.884 -11.582 1.00 15.00 N ATOM 226 CA ARG A 26 0.471 -1.020 -10.530 1.00 15.00 C ATOM 227 C ARG A 26 0.042 -1.630 -9.201 1.00 15.00 C ATOM 228 O ARG A 26 -1.149 -1.865 -8.987 1.00 15.00 O ATOM 229 CB ARG A 26 -0.159 0.369 -10.699 1.00 15.00 C ATOM 230 CG ARG A 26 0.328 1.408 -9.706 1.00 15.00 C ATOM 231 CD ARG A 26 -0.047 2.812 -10.162 1.00 15.00 C ATOM 232 NE ARG A 26 -1.496 3.020 -10.200 1.00 15.00 N ATOM 233 CZ ARG A 26 -2.096 4.006 -10.876 1.00 15.00 C ATOM 234 NH1 ARG A 26 -1.379 4.871 -11.583 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -3.419 4.122 -10.849 1.00 15.00 N ATOM 0 H ARG A 26 -0.751 -2.503 -11.287 1.00 15.00 H new ATOM 0 HA ARG A 26 1.556 -0.918 -10.563 1.00 15.00 H new ATOM 0 HB2 ARG A 26 0.046 0.726 -11.708 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -1.241 0.276 -10.607 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.106 1.212 -8.726 1.00 15.00 H new ATOM 0 HG3 ARG A 26 1.410 1.333 -9.597 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.404 3.542 -9.490 1.00 15.00 H new ATOM 0 HD3 ARG A 26 0.369 2.992 -11.153 1.00 15.00 H new ATOM 0 HE ARG A 26 -2.085 2.372 -9.678 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.363 4.787 -11.614 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.844 5.620 -12.096 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -3.978 3.459 -10.312 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -3.876 4.874 -11.365 1.00 15.00 H new ATOM 249 N PRO A 27 0.979 -1.922 -8.300 1.00 15.00 N ATOM 250 CA PRO A 27 0.638 -2.461 -6.999 1.00 15.00 C ATOM 251 C PRO A 27 0.409 -1.355 -5.986 1.00 15.00 C ATOM 252 O PRO A 27 1.246 -0.472 -5.812 1.00 15.00 O ATOM 253 CB PRO A 27 1.876 -3.281 -6.614 1.00 15.00 C ATOM 254 CG PRO A 27 2.954 -2.927 -7.597 1.00 15.00 C ATOM 255 CD PRO A 27 2.431 -1.822 -8.475 1.00 15.00 C ATOM 0 HA PRO A 27 -0.282 -3.045 -7.020 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.191 -3.051 -5.596 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.658 -4.349 -6.647 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.856 -2.606 -7.076 1.00 15.00 H new ATOM 0 HG3 PRO A 27 3.224 -3.796 -8.197 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.809 -0.847 -8.166 1.00 15.00 H new ATOM 0 HD3 PRO A 27 2.723 -1.961 -9.516 1.00 15.00 H new ATOM 263 N PHE A 28 -0.736 -1.402 -5.325 1.00 15.00 N ATOM 264 CA PHE A 28 -1.053 -0.398 -4.338 1.00 15.00 C ATOM 265 C PHE A 28 -0.538 -0.860 -2.977 1.00 15.00 C ATOM 266 O PHE A 28 -0.734 -2.009 -2.568 1.00 15.00 O ATOM 267 CB PHE A 28 -2.561 -0.083 -4.310 1.00 15.00 C ATOM 268 CG PHE A 28 -3.472 -1.229 -3.955 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.810 -2.189 -4.895 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.013 -1.327 -2.683 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.663 -3.227 -4.568 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.867 -2.358 -2.352 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.192 -3.310 -3.295 1.00 15.00 C ATOM 0 H PHE A 28 -1.450 -2.118 -5.456 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.557 0.536 -4.603 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.730 0.723 -3.596 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.851 0.294 -5.291 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.403 -2.126 -5.893 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.762 -0.585 -1.940 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.915 -3.972 -5.308 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.280 -2.420 -1.356 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.859 -4.119 -3.038 1.00 15.00 H new ATOM 283 N PHE A 29 0.121 0.047 -2.290 1.00 15.00 N ATOM 284 CA PHE A 29 0.811 -0.252 -1.048 1.00 15.00 C ATOM 285 C PHE A 29 -0.131 -0.059 0.111 1.00 15.00 C ATOM 286 O PHE A 29 -0.876 0.926 0.141 1.00 15.00 O ATOM 287 CB PHE A 29 1.999 0.688 -0.912 1.00 15.00 C ATOM 288 CG PHE A 29 2.919 0.618 -2.092 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.879 -0.375 -2.185 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.803 1.534 -3.127 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.707 -0.455 -3.288 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.631 1.460 -4.230 1.00 15.00 C ATOM 293 CZ PHE A 29 4.583 0.463 -4.312 1.00 15.00 C ATOM 0 H PHE A 29 0.195 1.023 -2.578 1.00 15.00 H new ATOM 0 HA PHE A 29 1.158 -1.285 -1.052 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.639 1.710 -0.795 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.553 0.440 -0.007 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.982 -1.095 -1.387 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.057 2.313 -3.070 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.451 -1.235 -3.349 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.534 2.181 -5.028 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.229 0.401 -5.175 1.00 15.00 H new ATOM 303 N ILE A 30 -0.113 -0.967 1.077 1.00 15.00 N ATOM 304 CA ILE A 30 -1.113 -0.897 2.118 1.00 15.00 C ATOM 305 C ILE A 30 -0.589 -1.087 3.533 1.00 15.00 C ATOM 306 O ILE A 30 0.002 -2.103 3.869 1.00 15.00 O ATOM 307 CB ILE A 30 -2.256 -1.904 1.861 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.696 -3.306 1.603 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.127 -1.459 0.700 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.759 -4.371 1.443 1.00 15.00 C ATOM 0 H ILE A 30 0.558 -1.731 1.157 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.481 0.127 2.064 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.877 -1.939 2.756 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.082 -3.281 0.703 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.040 -3.582 2.429 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.923 -2.187 0.542 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.564 -0.486 0.925 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.520 -1.384 -0.202 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.284 -5.335 1.263 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.359 -4.426 2.351 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.401 -4.120 0.599 1.00 15.00 H new ATOM 322 N ASP A 31 -0.876 -0.101 4.368 1.00 15.00 N ATOM 323 CA ASP A 31 -0.491 -0.126 5.769 1.00 15.00 C ATOM 324 C ASP A 31 -1.599 -0.749 6.604 1.00 15.00 C ATOM 325 O ASP A 31 -2.760 -0.334 6.520 1.00 15.00 O ATOM 326 CB ASP A 31 -0.208 1.287 6.264 1.00 15.00 C ATOM 327 CG ASP A 31 0.183 1.307 7.719 1.00 15.00 C ATOM 328 OD1 ASP A 31 -0.725 1.280 8.574 1.00 15.00 O ATOM 329 OD2 ASP A 31 1.390 1.336 8.014 1.00 15.00 O1- ATOM 0 H ASP A 31 -1.383 0.740 4.092 1.00 15.00 H new ATOM 0 HA ASP A 31 0.414 -0.725 5.870 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.591 1.727 5.668 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -1.093 1.907 6.118 1.00 15.00 H new ATOM 334 N HIS A 32 -1.243 -1.727 7.420 1.00 15.00 N ATOM 335 CA HIS A 32 -2.232 -2.474 8.187 1.00 15.00 C ATOM 336 C HIS A 32 -2.576 -1.798 9.509 1.00 15.00 C ATOM 337 O HIS A 32 -3.638 -2.053 10.072 1.00 15.00 O ATOM 338 CB HIS A 32 -1.759 -3.906 8.454 1.00 15.00 C ATOM 339 CG HIS A 32 -1.736 -4.778 7.236 1.00 15.00 C ATOM 340 ND1 HIS A 32 -2.770 -5.623 6.900 1.00 15.00 N ATOM 341 CD2 HIS A 32 -0.805 -4.924 6.265 1.00 15.00 C ATOM 342 CE1 HIS A 32 -2.475 -6.250 5.776 1.00 15.00 C ATOM 343 NE2 HIS A 32 -1.287 -5.845 5.370 1.00 15.00 N ATOM 0 H HIS A 32 -0.279 -2.024 7.570 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.134 -2.499 7.576 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.758 -3.873 8.883 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.411 -4.360 9.201 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -3.629 -5.745 7.436 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.143 -4.410 6.206 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.101 -6.973 5.274 1.00 15.00 H new ATOM 352 N ASN A 33 -1.708 -0.927 10.002 1.00 15.00 N ATOM 353 CA ASN A 33 -1.883 -0.397 11.354 1.00 15.00 C ATOM 354 C ASN A 33 -2.603 0.950 11.330 1.00 15.00 C ATOM 355 O ASN A 33 -2.948 1.502 12.378 1.00 15.00 O ATOM 356 CB ASN A 33 -0.532 -0.291 12.090 1.00 15.00 C ATOM 357 CG ASN A 33 0.275 0.949 11.739 1.00 15.00 C ATOM 358 OD1 ASN A 33 0.160 1.982 12.400 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.120 0.851 10.725 1.00 15.00 N ATOM 0 H ASN A 33 -0.891 -0.576 9.502 1.00 15.00 H new ATOM 0 HA ASN A 33 -2.508 -1.099 11.906 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -0.715 -0.299 13.164 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.064 -1.175 11.861 1.00 15.00 H new ATOM 0 HD21 ASN A 33 1.703 1.647 10.468 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.188 -0.021 10.200 1.00 15.00 H new ATOM 366 N THR A 34 -2.831 1.471 10.134 1.00 15.00 N ATOM 367 CA THR A 34 -3.534 2.735 9.973 1.00 15.00 C ATOM 368 C THR A 34 -4.774 2.577 9.083 1.00 15.00 C ATOM 369 O THR A 34 -5.607 3.486 9.000 1.00 15.00 O ATOM 370 CB THR A 34 -2.596 3.793 9.355 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.275 3.630 9.888 1.00 15.00 O ATOM 372 CG2 THR A 34 -3.083 5.204 9.649 1.00 15.00 C ATOM 0 H THR A 34 -2.539 1.037 9.259 1.00 15.00 H new ATOM 0 HA THR A 34 -3.856 3.060 10.962 1.00 15.00 H new ATOM 0 HB THR A 34 -2.589 3.650 8.274 1.00 15.00 H new ATOM 0 HG1 THR A 34 -0.853 2.844 9.482 1.00 15.00 H new ATOM 0 HG21 THR A 34 -2.400 5.925 9.200 1.00 15.00 H new ATOM 0 HG22 THR A 34 -4.080 5.339 9.231 1.00 15.00 H new ATOM 0 HG23 THR A 34 -3.118 5.360 10.727 1.00 15.00 H new ATOM 380 N LYS A 35 -4.916 1.401 8.458 1.00 15.00 N ATOM 381 CA LYS A 35 -5.939 1.166 7.449 1.00 15.00 C ATOM 382 C LYS A 35 -5.881 2.247 6.366 1.00 15.00 C ATOM 383 O LYS A 35 -6.760 3.106 6.278 1.00 15.00 O ATOM 384 CB LYS A 35 -7.340 1.097 8.078 1.00 15.00 C ATOM 385 CG LYS A 35 -7.432 0.223 9.329 1.00 15.00 C ATOM 386 CD LYS A 35 -6.777 -1.141 9.145 1.00 15.00 C ATOM 387 CE LYS A 35 -7.033 -2.045 10.345 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.074 -3.180 10.414 1.00 15.00 N1+ ATOM 0 H LYS A 35 -4.323 0.592 8.642 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.738 0.200 6.985 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.660 2.107 8.332 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -8.040 0.718 7.333 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.957 0.739 10.163 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -8.480 0.085 9.594 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -7.164 -1.614 8.242 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -5.703 -1.015 9.004 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -6.963 -1.458 11.261 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -8.050 -2.434 10.293 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -6.350 -3.821 11.185 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -6.084 -3.698 9.512 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -5.117 -2.815 10.593 1.00 15.00 H new ATOM 402 N THR A 36 -4.809 2.235 5.581 1.00 15.00 N ATOM 403 CA THR A 36 -4.600 3.240 4.541 1.00 15.00 C ATOM 404 C THR A 36 -3.799 2.654 3.375 1.00 15.00 C ATOM 405 O THR A 36 -2.990 1.744 3.570 1.00 15.00 O ATOM 406 CB THR A 36 -3.865 4.476 5.110 1.00 15.00 C ATOM 407 OG1 THR A 36 -4.554 4.951 6.273 1.00 15.00 O ATOM 408 CG2 THR A 36 -3.788 5.598 4.080 1.00 15.00 C ATOM 0 H THR A 36 -4.067 1.538 5.645 1.00 15.00 H new ATOM 0 HA THR A 36 -5.579 3.551 4.177 1.00 15.00 H new ATOM 0 HB THR A 36 -2.850 4.176 5.370 1.00 15.00 H new ATOM 0 HG1 THR A 36 -4.086 5.733 6.634 1.00 15.00 H new ATOM 0 HG21 THR A 36 -3.266 6.452 4.511 1.00 15.00 H new ATOM 0 HG22 THR A 36 -3.247 5.248 3.201 1.00 15.00 H new ATOM 0 HG23 THR A 36 -4.796 5.897 3.791 1.00 15.00 H new ATOM 416 N THR A 37 -4.037 3.165 2.168 1.00 15.00 N ATOM 417 CA THR A 37 -3.337 2.690 0.980 1.00 15.00 C ATOM 418 C THR A 37 -2.818 3.859 0.135 1.00 15.00 C ATOM 419 O THR A 37 -3.398 4.948 0.136 1.00 15.00 O ATOM 420 CB THR A 37 -4.246 1.789 0.113 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.521 1.296 -1.019 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.482 2.544 -0.362 1.00 15.00 C ATOM 0 H THR A 37 -4.711 3.909 1.989 1.00 15.00 H new ATOM 0 HA THR A 37 -2.488 2.101 1.326 1.00 15.00 H new ATOM 0 HB THR A 37 -4.570 0.951 0.731 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.594 1.112 -0.759 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.101 1.883 -0.969 1.00 15.00 H new ATOM 0 HG22 THR A 37 -6.054 2.885 0.501 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.176 3.404 -0.958 1.00 15.00 H new ATOM 430 N THR A 38 -1.713 3.626 -0.564 1.00 15.00 N ATOM 431 CA THR A 38 -1.124 4.629 -1.437 1.00 15.00 C ATOM 432 C THR A 38 -0.509 3.959 -2.663 1.00 15.00 C ATOM 433 O THR A 38 -0.089 2.810 -2.594 1.00 15.00 O ATOM 434 CB THR A 38 -0.055 5.464 -0.694 1.00 15.00 C ATOM 435 OG1 THR A 38 0.417 6.524 -1.535 1.00 15.00 O ATOM 436 CG2 THR A 38 1.117 4.598 -0.257 1.00 15.00 C ATOM 0 H THR A 38 -1.205 2.742 -0.541 1.00 15.00 H new ATOM 0 HA THR A 38 -1.916 5.306 -1.756 1.00 15.00 H new ATOM 0 HB THR A 38 -0.521 5.886 0.196 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.251 6.886 -1.168 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.851 5.214 0.262 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.761 3.815 0.413 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.580 4.143 -1.133 1.00 15.00 H new ATOM 444 N TRP A 39 -0.486 4.659 -3.790 1.00 15.00 N ATOM 445 CA TRP A 39 0.055 4.083 -5.015 1.00 15.00 C ATOM 446 C TRP A 39 1.518 4.466 -5.200 1.00 15.00 C ATOM 447 O TRP A 39 2.185 3.981 -6.115 1.00 15.00 O ATOM 448 CB TRP A 39 -0.760 4.514 -6.235 1.00 15.00 C ATOM 449 CG TRP A 39 -2.169 3.999 -6.234 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.255 4.594 -5.660 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.651 2.791 -6.845 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.379 3.832 -5.873 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.035 2.725 -6.597 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.051 1.757 -7.576 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -4.826 1.673 -7.056 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -2.836 0.720 -8.032 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.211 0.681 -7.771 1.00 15.00 C ATOM 0 H TRP A 39 -0.831 5.615 -3.882 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.011 2.999 -4.923 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.781 5.603 -6.280 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.257 4.167 -7.138 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.234 5.528 -5.117 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.318 4.056 -5.544 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -0.990 1.772 -7.779 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -5.887 1.642 -6.855 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -2.382 -0.078 -8.601 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -4.797 -0.147 -8.141 1.00 15.00 H new ATOM 468 N GLU A 40 2.010 5.344 -4.338 1.00 15.00 N ATOM 469 CA GLU A 40 3.413 5.719 -4.362 1.00 15.00 C ATOM 470 C GLU A 40 4.160 4.999 -3.245 1.00 15.00 C ATOM 471 O GLU A 40 3.723 4.992 -2.096 1.00 15.00 O ATOM 472 CB GLU A 40 3.577 7.247 -4.285 1.00 15.00 C ATOM 473 CG GLU A 40 2.683 7.942 -3.268 1.00 15.00 C ATOM 474 CD GLU A 40 3.329 8.106 -1.908 1.00 15.00 C ATOM 475 OE1 GLU A 40 4.453 8.647 -1.837 1.00 15.00 O ATOM 476 OE2 GLU A 40 2.696 7.742 -0.894 1.00 15.00 O1- ATOM 0 H GLU A 40 1.459 5.808 -3.616 1.00 15.00 H new ATOM 0 HA GLU A 40 3.851 5.408 -5.310 1.00 15.00 H new ATOM 0 HB2 GLU A 40 4.616 7.474 -4.047 1.00 15.00 H new ATOM 0 HB3 GLU A 40 3.376 7.668 -5.270 1.00 15.00 H new ATOM 0 HG2 GLU A 40 2.406 8.924 -3.651 1.00 15.00 H new ATOM 0 HG3 GLU A 40 1.761 7.372 -3.157 1.00 15.00 H new ATOM 483 N ASP A 41 5.283 4.384 -3.603 1.00 15.00 N ATOM 484 CA ASP A 41 6.001 3.492 -2.697 1.00 15.00 C ATOM 485 C ASP A 41 6.473 4.208 -1.437 1.00 15.00 C ATOM 486 O ASP A 41 7.173 5.217 -1.497 1.00 15.00 O ATOM 487 CB ASP A 41 7.189 2.823 -3.407 1.00 15.00 C ATOM 488 CG ASP A 41 8.234 3.804 -3.905 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.055 4.350 -5.018 1.00 15.00 O ATOM 490 OD2 ASP A 41 9.246 4.010 -3.202 1.00 15.00 O1- ATOM 0 H ASP A 41 5.718 4.488 -4.520 1.00 15.00 H new ATOM 0 HA ASP A 41 5.295 2.720 -2.391 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.661 2.120 -2.721 1.00 15.00 H new ATOM 0 HB3 ASP A 41 6.816 2.243 -4.251 1.00 15.00 H new ATOM 495 N PRO A 42 6.087 3.676 -0.267 1.00 15.00 N ATOM 496 CA PRO A 42 6.508 4.202 1.035 1.00 15.00 C ATOM 497 C PRO A 42 8.023 4.123 1.247 1.00 15.00 C ATOM 498 O PRO A 42 8.543 4.646 2.231 1.00 15.00 O ATOM 499 CB PRO A 42 5.771 3.319 2.048 1.00 15.00 C ATOM 500 CG PRO A 42 4.651 2.708 1.284 1.00 15.00 C ATOM 501 CD PRO A 42 5.161 2.539 -0.115 1.00 15.00 C ATOM 0 HA PRO A 42 6.271 5.262 1.130 1.00 15.00 H new ATOM 0 HB2 PRO A 42 6.431 2.555 2.459 1.00 15.00 H new ATOM 0 HB3 PRO A 42 5.401 3.907 2.888 1.00 15.00 H new ATOM 0 HG2 PRO A 42 4.361 1.749 1.714 1.00 15.00 H new ATOM 0 HG3 PRO A 42 3.768 3.347 1.305 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.669 1.584 -0.247 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.354 2.575 -0.846 1.00 15.00 H new ATOM 509 N ARG A 43 8.722 3.427 0.353 1.00 15.00 N ATOM 510 CA ARG A 43 10.176 3.305 0.441 1.00 15.00 C ATOM 511 C ARG A 43 10.856 4.672 0.377 1.00 15.00 C ATOM 512 O ARG A 43 11.841 4.914 1.069 1.00 15.00 O ATOM 513 CB ARG A 43 10.725 2.397 -0.661 1.00 15.00 C ATOM 514 CG ARG A 43 10.688 0.916 -0.315 1.00 15.00 C ATOM 515 CD ARG A 43 11.280 0.071 -1.432 1.00 15.00 C ATOM 516 NE ARG A 43 11.711 -1.244 -0.953 1.00 15.00 N ATOM 517 CZ ARG A 43 12.414 -2.107 -1.683 1.00 15.00 C ATOM 518 NH1 ARG A 43 12.622 -1.883 -2.973 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 12.884 -3.214 -1.128 1.00 15.00 N ATOM 0 H ARG A 43 8.306 2.939 -0.440 1.00 15.00 H new ATOM 0 HA ARG A 43 10.400 2.853 1.407 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.151 2.561 -1.573 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.754 2.684 -0.876 1.00 15.00 H new ATOM 0 HG2 ARG A 43 11.242 0.742 0.608 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.658 0.609 -0.131 1.00 15.00 H new ATOM 0 HD2 ARG A 43 10.540 -0.055 -2.223 1.00 15.00 H new ATOM 0 HD3 ARG A 43 12.130 0.594 -1.871 1.00 15.00 H new ATOM 0 HE ARG A 43 11.457 -1.515 -0.003 1.00 15.00 H new ATOM 0 HH11 ARG A 43 12.242 -1.045 -3.413 1.00 15.00 H new ATOM 0 HH12 ARG A 43 13.162 -2.549 -3.526 1.00 15.00 H new ATOM 0 HH21 ARG A 43 12.707 -3.405 -0.142 1.00 15.00 H new ATOM 0 HH22 ARG A 43 13.423 -3.876 -1.687 1.00 15.00 H new ATOM 533 N LEU A 44 10.346 5.554 -0.471 1.00 15.00 N ATOM 534 CA LEU A 44 10.863 6.918 -0.547 1.00 15.00 C ATOM 535 C LEU A 44 10.294 7.781 0.580 1.00 15.00 C ATOM 536 O LEU A 44 10.715 8.921 0.783 1.00 15.00 O ATOM 537 CB LEU A 44 10.587 7.541 -1.928 1.00 15.00 C ATOM 538 CG LEU A 44 9.142 7.459 -2.438 1.00 15.00 C ATOM 539 CD1 LEU A 44 8.240 8.461 -1.733 1.00 15.00 C ATOM 540 CD2 LEU A 44 9.106 7.682 -3.942 1.00 15.00 C ATOM 0 H LEU A 44 9.579 5.354 -1.113 1.00 15.00 H new ATOM 0 HA LEU A 44 11.945 6.876 -0.418 1.00 15.00 H new ATOM 0 HB2 LEU A 44 10.878 8.591 -1.893 1.00 15.00 H new ATOM 0 HB3 LEU A 44 11.235 7.055 -2.658 1.00 15.00 H new ATOM 0 HG LEU A 44 8.764 6.461 -2.214 1.00 15.00 H new ATOM 0 HD11 LEU A 44 7.225 8.373 -2.121 1.00 15.00 H new ATOM 0 HD12 LEU A 44 8.238 8.258 -0.662 1.00 15.00 H new ATOM 0 HD13 LEU A 44 8.610 9.471 -1.910 1.00 15.00 H new ATOM 0 HD21 LEU A 44 8.076 7.622 -4.294 1.00 15.00 H new ATOM 0 HD22 LEU A 44 9.512 8.667 -4.174 1.00 15.00 H new ATOM 0 HD23 LEU A 44 9.704 6.917 -4.438 1.00 15.00 H new ATOM 552 N LYS A 45 9.309 7.236 1.284 1.00 15.00 N ATOM 553 CA LYS A 45 8.600 7.976 2.317 1.00 15.00 C ATOM 554 C LYS A 45 9.233 7.772 3.692 1.00 15.00 C ATOM 555 O LYS A 45 9.103 8.622 4.575 1.00 15.00 O ATOM 556 CB LYS A 45 7.140 7.528 2.362 1.00 15.00 C ATOM 557 CG LYS A 45 6.141 8.659 2.234 1.00 15.00 C ATOM 558 CD LYS A 45 4.715 8.143 2.350 1.00 15.00 C ATOM 559 CE LYS A 45 3.702 9.234 2.061 1.00 15.00 C ATOM 560 NZ LYS A 45 3.809 9.715 0.662 1.00 15.00 N1+ ATOM 0 H LYS A 45 8.983 6.278 1.156 1.00 15.00 H new ATOM 0 HA LYS A 45 8.661 9.035 2.068 1.00 15.00 H new ATOM 0 HB2 LYS A 45 6.966 6.812 1.559 1.00 15.00 H new ATOM 0 HB3 LYS A 45 6.961 7.004 3.301 1.00 15.00 H new ATOM 0 HG2 LYS A 45 6.327 9.402 3.009 1.00 15.00 H new ATOM 0 HG3 LYS A 45 6.274 9.159 1.275 1.00 15.00 H new ATOM 0 HD2 LYS A 45 4.569 7.316 1.655 1.00 15.00 H new ATOM 0 HD3 LYS A 45 4.550 7.749 3.353 1.00 15.00 H new ATOM 0 HE2 LYS A 45 2.696 8.855 2.241 1.00 15.00 H new ATOM 0 HE3 LYS A 45 3.857 10.067 2.747 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 4.097 10.714 0.660 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 4.518 9.149 0.154 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 2.887 9.620 0.191 1.00 15.00 H new ATOM 574 N ILE A 46 9.893 6.637 3.877 1.00 15.00 N ATOM 575 CA ILE A 46 10.447 6.278 5.176 1.00 15.00 C ATOM 576 C ILE A 46 11.846 6.864 5.347 1.00 15.00 C ATOM 577 O ILE A 46 12.044 7.654 6.296 1.00 15.00 O ATOM 578 CB ILE A 46 10.432 4.733 5.392 1.00 15.00 C ATOM 579 CG1 ILE A 46 10.912 4.345 6.807 1.00 15.00 C ATOM 580 CG2 ILE A 46 11.248 4.012 4.325 1.00 15.00 C ATOM 581 CD1 ILE A 46 12.419 4.272 6.980 1.00 15.00 C ATOM 0 H ILE A 46 10.058 5.948 3.143 1.00 15.00 H new ATOM 0 HA ILE A 46 9.812 6.712 5.949 1.00 15.00 H new ATOM 0 HB ILE A 46 9.395 4.411 5.297 1.00 15.00 H new ATOM 0 HG12 ILE A 46 10.515 5.068 7.519 1.00 15.00 H new ATOM 0 HG13 ILE A 46 10.485 3.376 7.065 1.00 15.00 H new ATOM 0 HG21 ILE A 46 11.216 2.938 4.506 1.00 15.00 H new ATOM 0 HG22 ILE A 46 10.831 4.227 3.341 1.00 15.00 H new ATOM 0 HG23 ILE A 46 12.282 4.355 4.364 1.00 15.00 H new ATOM 0 HD11 ILE A 46 12.654 3.992 8.007 1.00 15.00 H new ATOM 0 HD12 ILE A 46 12.828 3.526 6.298 1.00 15.00 H new ATOM 0 HD13 ILE A 46 12.858 5.245 6.759 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -11.233 3.522 -11.496 1.00 15.00 N ATOM 595 CA THR B 112 -9.937 3.205 -10.867 1.00 15.00 C ATOM 596 C THR B 112 -9.592 4.244 -9.806 1.00 15.00 C ATOM 597 O THR B 112 -9.309 5.401 -10.121 1.00 15.00 O ATOM 598 CB THR B 112 -8.818 3.150 -11.924 1.00 15.00 C ATOM 599 OG1 THR B 112 -9.204 2.269 -12.988 1.00 15.00 O ATOM 600 CG2 THR B 112 -7.507 2.671 -11.315 1.00 15.00 C ATOM 0 HA THR B 112 -10.021 2.227 -10.393 1.00 15.00 H new ATOM 0 HB THR B 112 -8.666 4.157 -12.312 1.00 15.00 H new ATOM 0 HG1 THR B 112 -10.151 2.408 -13.200 1.00 15.00 H new ATOM 0 HG21 THR B 112 -6.737 2.643 -12.086 1.00 15.00 H new ATOM 0 HG22 THR B 112 -7.203 3.355 -10.523 1.00 15.00 H new ATOM 0 HG23 THR B 112 -7.642 1.672 -10.900 1.00 15.00 H new ATOM 608 N ALA B 113 -9.634 3.826 -8.550 1.00 15.00 N ATOM 609 CA ALA B 113 -9.344 4.707 -7.430 1.00 15.00 C ATOM 610 C ALA B 113 -8.736 3.902 -6.289 1.00 15.00 C ATOM 611 O ALA B 113 -8.798 2.672 -6.315 1.00 15.00 O ATOM 612 CB ALA B 113 -10.621 5.406 -6.977 1.00 15.00 C ATOM 0 H ALA B 113 -9.869 2.871 -8.280 1.00 15.00 H new ATOM 0 HA ALA B 113 -8.627 5.467 -7.740 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -10.397 6.065 -6.138 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -11.026 5.993 -7.801 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -11.354 4.661 -6.668 1.00 15.00 H new ATOM 618 N PRO B 114 -8.121 4.567 -5.290 1.00 15.00 N ATOM 619 CA PRO B 114 -7.578 3.885 -4.110 1.00 15.00 C ATOM 620 C PRO B 114 -8.611 2.975 -3.445 1.00 15.00 C ATOM 621 O PRO B 114 -9.677 3.432 -3.027 1.00 15.00 O ATOM 622 CB PRO B 114 -7.188 5.032 -3.175 1.00 15.00 C ATOM 623 CG PRO B 114 -6.930 6.183 -4.084 1.00 15.00 C ATOM 624 CD PRO B 114 -7.887 6.025 -5.233 1.00 15.00 C ATOM 0 HA PRO B 114 -6.744 3.232 -4.365 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.986 5.256 -2.468 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.303 4.783 -2.589 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -7.091 7.130 -3.570 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -5.897 6.181 -4.433 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.813 6.574 -5.062 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.462 6.400 -6.164 1.00 15.00 H new ATOM 632 N PRO B 115 -8.305 1.673 -3.368 1.00 15.00 N ATOM 633 CA PRO B 115 -9.204 0.671 -2.782 1.00 15.00 C ATOM 634 C PRO B 115 -9.485 0.946 -1.312 1.00 15.00 C ATOM 635 O PRO B 115 -8.583 1.328 -0.564 1.00 15.00 O ATOM 636 CB PRO B 115 -8.426 -0.644 -2.939 1.00 15.00 C ATOM 637 CG PRO B 115 -7.428 -0.373 -4.007 1.00 15.00 C ATOM 638 CD PRO B 115 -7.055 1.068 -3.850 1.00 15.00 C ATOM 0 HA PRO B 115 -10.180 0.664 -3.267 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -7.939 -0.929 -2.006 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.088 -1.464 -3.216 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.556 -1.018 -3.902 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.848 -0.564 -4.994 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.240 1.200 -3.138 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.729 1.507 -4.793 1.00 15.00 H new ATOM 646 N GLU B 116 -10.732 0.750 -0.901 1.00 15.00 N ATOM 647 CA GLU B 116 -11.095 0.911 0.496 1.00 15.00 C ATOM 648 C GLU B 116 -10.413 -0.147 1.326 1.00 15.00 C ATOM 649 O GLU B 116 -10.353 -1.322 0.956 1.00 15.00 O ATOM 650 CB GLU B 116 -12.607 0.863 0.687 1.00 15.00 C ATOM 651 CG GLU B 116 -13.064 0.688 2.128 1.00 15.00 C ATOM 652 CD GLU B 116 -12.816 1.929 2.966 1.00 15.00 C ATOM 653 OE1 GLU B 116 -13.668 2.846 2.946 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -11.771 1.999 3.642 1.00 15.00 O ATOM 0 H GLU B 116 -11.502 0.481 -1.513 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.758 1.893 0.829 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.038 1.784 0.293 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.008 0.043 0.091 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -14.127 0.449 2.143 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -12.541 -0.158 2.573 1.00 15.00 H new ATOM 661 N TYR B 117 -9.930 0.284 2.459 1.00 15.00 N ATOM 662 CA TYR B 117 -9.037 -0.538 3.250 1.00 15.00 C ATOM 663 C TYR B 117 -9.691 -1.047 4.523 1.00 15.00 C ATOM 664 O TYR B 117 -10.079 -0.264 5.390 1.00 15.00 O ATOM 665 CB TYR B 117 -7.771 0.232 3.611 1.00 15.00 C ATOM 666 CG TYR B 117 -6.675 -0.661 4.140 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.743 -1.215 5.413 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.576 -0.962 3.359 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.746 -2.041 5.886 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.578 -1.785 3.829 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.666 -2.321 5.087 1.00 15.00 C ATOM 672 OH TYR B 117 -3.667 -3.140 5.548 1.00 15.00 O ATOM 0 H TYR B 117 -10.136 1.199 2.861 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.784 -1.399 2.632 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.409 0.761 2.729 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -8.011 0.987 4.359 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.592 -0.994 6.043 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.499 -0.546 2.365 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -5.814 -2.464 6.877 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.725 -2.009 3.206 1.00 15.00 H new ATOM 0 HH TYR B 117 -4.039 -3.779 6.192 1.00 15.00 H new ATOM 682 N MET B 118 -9.764 -2.363 4.642 1.00 15.00 N ATOM 683 CA MET B 118 -10.138 -3.015 5.888 1.00 15.00 C ATOM 684 C MET B 118 -9.485 -4.388 5.947 1.00 15.00 C ATOM 685 O MET B 118 -10.033 -5.370 5.446 1.00 15.00 O ATOM 686 CB MET B 118 -11.662 -3.182 6.021 1.00 15.00 C ATOM 687 CG MET B 118 -12.450 -1.884 6.105 1.00 15.00 C ATOM 688 SD MET B 118 -14.230 -2.146 5.990 1.00 15.00 S ATOM 689 CE MET B 118 -14.829 -0.467 6.153 1.00 15.00 C ATOM 0 H MET B 118 -9.566 -3.010 3.878 1.00 15.00 H new ATOM 0 HA MET B 118 -9.797 -2.383 6.708 1.00 15.00 H new ATOM 0 HB2 MET B 118 -12.025 -3.754 5.167 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.870 -3.773 6.913 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.220 -1.384 7.046 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.132 -1.217 5.303 1.00 15.00 H new ATOM 0 HE1 MET B 118 -15.918 -0.463 6.101 1.00 15.00 H new ATOM 0 HE2 MET B 118 -14.509 -0.058 7.112 1.00 15.00 H new ATOM 0 HE3 MET B 118 -14.425 0.143 5.345 1.00 15.00 H new ATOM 699 N GLU B 119 -8.288 -4.437 6.499 1.00 15.00 N ATOM 700 CA GLU B 119 -7.545 -5.683 6.617 1.00 15.00 C ATOM 701 C GLU B 119 -7.023 -5.854 8.029 1.00 15.00 C ATOM 702 O GLU B 119 -6.346 -4.965 8.544 1.00 15.00 O ATOM 703 CB GLU B 119 -6.366 -5.712 5.643 1.00 15.00 C ATOM 704 CG GLU B 119 -6.756 -5.961 4.195 1.00 15.00 C ATOM 705 CD GLU B 119 -5.565 -6.337 3.337 1.00 15.00 C ATOM 706 OE1 GLU B 119 -4.701 -7.098 3.819 1.00 15.00 O ATOM 707 OE2 GLU B 119 -5.494 -5.900 2.175 1.00 15.00 O1- ATOM 0 H GLU B 119 -7.804 -3.623 6.877 1.00 15.00 H new ATOM 0 HA GLU B 119 -8.226 -6.499 6.376 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -5.835 -4.762 5.706 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -5.669 -6.489 5.958 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.498 -6.758 4.153 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.226 -5.066 3.788 1.00 15.00 H new ATOM 714 N ALA B 120 -7.331 -7.000 8.632 1.00 15.00 N ATOM 715 CA ALA B 120 -6.903 -7.326 9.991 1.00 15.00 C ATOM 716 C ALA B 120 -7.531 -6.371 10.999 1.00 15.00 C ATOM 717 O ALA B 120 -6.828 -5.468 11.497 1.00 15.00 O ATOM 718 CB ALA B 120 -5.383 -7.320 10.107 1.00 15.00 C ATOM 719 OXT ALA B 120 -8.739 -6.515 11.271 1.00 15.00 O ATOM 0 H ALA B 120 -7.887 -7.732 8.190 1.00 15.00 H new ATOM 0 HA ALA B 120 -7.248 -8.335 10.218 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -5.095 -7.566 11.129 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -4.963 -8.058 9.424 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -5.002 -6.331 9.851 1.00 15.00 H new TER 725 ALA B 120