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 Single : A 15 LYS NZ :NH3+ 166:sc= -0.044 (180deg=-0.257) USER MOD Single : A 21 HIS : no HD1:sc=-0.000692 X(o=-0.00069,f=0) USER MOD Single : A 24 ASN : amide:sc= -1.18 K(o=-1.2,f=-2.7!) USER MOD Single : A 32 HIS : no HE2:sc= -1.56 K(o=-1.6,f=-6.5!) USER MOD Single : A 33 ASN : amide:sc= 0.685 K(o=0.69,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.0243 USER MOD Single : A 35 LYS NZ :NH3+ -136:sc= 1.05 (180deg=0.609) USER MOD Single : A 36 THR OG1 : rot 79:sc= 1.28 USER MOD Single : A 37 THR OG1 : rot -158:sc= 0.152 USER MOD Single : A 38 THR OG1 : rot 121:sc= -0.77 USER MOD Single : A 45 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.116) USER MOD Single : B 112 THR OG1 : rot 29:sc= 0.135 USER MOD Single : B 117 TYR OH : rot 79:sc= 0.758 USER MOD Single : B 118 MET CE :methyl -160:sc= -0.185 (180deg=-0.775) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 11.141 -6.711 0.904 1.00 15.00 N ATOM 2 CA PHE A 12 11.765 -5.646 0.090 1.00 15.00 C ATOM 3 C PHE A 12 11.301 -4.264 0.554 1.00 15.00 C ATOM 4 O PHE A 12 11.888 -3.243 0.186 1.00 15.00 O ATOM 5 CB PHE A 12 11.430 -5.854 -1.394 1.00 15.00 C ATOM 6 CG PHE A 12 12.035 -4.827 -2.306 1.00 15.00 C ATOM 7 CD1 PHE A 12 13.408 -4.757 -2.481 1.00 15.00 C ATOM 8 CD2 PHE A 12 11.229 -3.929 -2.989 1.00 15.00 C ATOM 9 CE1 PHE A 12 13.965 -3.812 -3.319 1.00 15.00 C ATOM 10 CE2 PHE A 12 11.781 -2.984 -3.828 1.00 15.00 C ATOM 11 CZ PHE A 12 13.150 -2.924 -3.994 1.00 15.00 C ATOM 0 HA PHE A 12 12.846 -5.701 0.219 1.00 15.00 H new ATOM 0 HB2 PHE A 12 11.774 -6.843 -1.698 1.00 15.00 H new ATOM 0 HB3 PHE A 12 10.347 -5.841 -1.517 1.00 15.00 H new ATOM 0 HD1 PHE A 12 14.049 -5.449 -1.956 1.00 15.00 H new ATOM 0 HD2 PHE A 12 10.157 -3.970 -2.863 1.00 15.00 H new ATOM 0 HE1 PHE A 12 15.036 -3.767 -3.447 1.00 15.00 H new ATOM 0 HE2 PHE A 12 11.142 -2.291 -4.355 1.00 15.00 H new ATOM 0 HZ PHE A 12 13.583 -2.184 -4.651 1.00 15.00 H new ATOM 21 N LEU A 13 10.250 -4.225 1.364 1.00 15.00 N ATOM 22 CA LEU A 13 9.714 -2.961 1.849 1.00 15.00 C ATOM 23 C LEU A 13 9.362 -3.056 3.336 1.00 15.00 C ATOM 24 O LEU A 13 9.438 -4.140 3.916 1.00 15.00 O ATOM 25 CB LEU A 13 8.498 -2.542 0.997 1.00 15.00 C ATOM 26 CG LEU A 13 7.522 -3.658 0.608 1.00 15.00 C ATOM 27 CD1 LEU A 13 6.630 -4.031 1.775 1.00 15.00 C ATOM 28 CD2 LEU A 13 6.682 -3.236 -0.587 1.00 15.00 C ATOM 0 H LEU A 13 9.754 -5.052 1.697 1.00 15.00 H new ATOM 0 HA LEU A 13 10.476 -2.189 1.748 1.00 15.00 H new ATOM 0 HB2 LEU A 13 7.944 -1.779 1.544 1.00 15.00 H new ATOM 0 HB3 LEU A 13 8.866 -2.075 0.083 1.00 15.00 H new ATOM 0 HG LEU A 13 8.105 -4.537 0.333 1.00 15.00 H new ATOM 0 HD11 LEU A 13 5.947 -4.825 1.472 1.00 15.00 H new ATOM 0 HD12 LEU A 13 7.244 -4.378 2.606 1.00 15.00 H new ATOM 0 HD13 LEU A 13 6.056 -3.159 2.088 1.00 15.00 H new ATOM 0 HD21 LEU A 13 5.994 -4.040 -0.850 1.00 15.00 H new ATOM 0 HD22 LEU A 13 6.114 -2.341 -0.334 1.00 15.00 H new ATOM 0 HD23 LEU A 13 7.335 -3.025 -1.434 1.00 15.00 H new ATOM 40 N PRO A 14 9.017 -1.916 3.977 1.00 15.00 N ATOM 41 CA PRO A 14 8.601 -1.867 5.388 1.00 15.00 C ATOM 42 C PRO A 14 7.689 -3.021 5.797 1.00 15.00 C ATOM 43 O PRO A 14 6.743 -3.357 5.086 1.00 15.00 O ATOM 44 CB PRO A 14 7.827 -0.558 5.440 1.00 15.00 C ATOM 45 CG PRO A 14 8.558 0.329 4.503 1.00 15.00 C ATOM 46 CD PRO A 14 9.022 -0.562 3.382 1.00 15.00 C ATOM 0 HA PRO A 14 9.451 -1.940 6.066 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.790 -0.695 5.133 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.809 -0.145 6.449 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.912 1.124 4.130 1.00 15.00 H new ATOM 0 HG3 PRO A 14 9.402 0.810 4.997 1.00 15.00 H new ATOM 0 HD2 PRO A 14 8.355 -0.501 2.522 1.00 15.00 H new ATOM 0 HD3 PRO A 14 10.017 -0.282 3.035 1.00 15.00 H new ATOM 54 N LYS A 15 7.951 -3.591 6.968 1.00 15.00 N ATOM 55 CA LYS A 15 7.161 -4.713 7.468 1.00 15.00 C ATOM 56 C LYS A 15 5.739 -4.271 7.818 1.00 15.00 C ATOM 57 O LYS A 15 4.857 -5.101 8.038 1.00 15.00 O ATOM 58 CB LYS A 15 7.834 -5.348 8.693 1.00 15.00 C ATOM 59 CG LYS A 15 8.045 -4.381 9.849 1.00 15.00 C ATOM 60 CD LYS A 15 8.541 -5.091 11.103 1.00 15.00 C ATOM 61 CE LYS A 15 9.929 -5.689 10.916 1.00 15.00 C ATOM 62 NZ LYS A 15 10.944 -4.654 10.586 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.704 -3.296 7.590 1.00 15.00 H new ATOM 0 HA LYS A 15 7.103 -5.459 6.675 1.00 15.00 H new ATOM 0 HB2 LYS A 15 7.225 -6.184 9.038 1.00 15.00 H new ATOM 0 HB3 LYS A 15 8.799 -5.758 8.394 1.00 15.00 H new ATOM 0 HG2 LYS A 15 8.765 -3.617 9.556 1.00 15.00 H new ATOM 0 HG3 LYS A 15 7.108 -3.869 10.069 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.560 -4.386 11.934 1.00 15.00 H new ATOM 0 HD3 LYS A 15 7.840 -5.881 11.372 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.225 -6.209 11.827 1.00 15.00 H new ATOM 0 HE3 LYS A 15 9.898 -6.433 10.120 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.897 -5.054 10.700 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.814 -4.342 9.602 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.831 -3.841 11.225 1.00 15.00 H new ATOM 76 N GLY A 16 5.530 -2.961 7.880 1.00 15.00 N ATOM 77 CA GLY A 16 4.211 -2.429 8.163 1.00 15.00 C ATOM 78 C GLY A 16 3.340 -2.370 6.923 1.00 15.00 C ATOM 79 O GLY A 16 2.110 -2.334 7.021 1.00 15.00 O ATOM 0 H GLY A 16 6.253 -2.256 7.739 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.725 -3.048 8.917 1.00 15.00 H new ATOM 0 HA3 GLY A 16 4.307 -1.429 8.585 1.00 15.00 H new ATOM 83 N TRP A 17 3.979 -2.379 5.759 1.00 15.00 N ATOM 84 CA TRP A 17 3.271 -2.295 4.490 1.00 15.00 C ATOM 85 C TRP A 17 3.314 -3.640 3.768 1.00 15.00 C ATOM 86 O TRP A 17 4.314 -4.352 3.808 1.00 15.00 O ATOM 87 CB TRP A 17 3.887 -1.206 3.594 1.00 15.00 C ATOM 88 CG TRP A 17 3.735 0.199 4.113 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.496 0.785 5.080 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.790 1.206 3.685 1.00 15.00 C ATOM 91 NE1 TRP A 17 4.097 2.078 5.286 1.00 15.00 N ATOM 92 CE2 TRP A 17 3.055 2.365 4.445 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.746 1.257 2.741 1.00 15.00 C ATOM 94 CZ2 TRP A 17 2.331 3.545 4.291 1.00 15.00 C ATOM 95 CZ3 TRP A 17 1.033 2.428 2.597 1.00 15.00 C ATOM 96 CH2 TRP A 17 1.329 3.559 3.364 1.00 15.00 C ATOM 0 H TRP A 17 4.993 -2.444 5.669 1.00 15.00 H new ATOM 0 HA TRP A 17 2.233 -2.033 4.698 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.948 -1.418 3.466 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.429 -1.265 2.607 1.00 15.00 H new ATOM 0 HD1 TRP A 17 5.301 0.297 5.610 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.510 2.724 5.958 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.508 0.392 2.139 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.555 4.419 4.885 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 0.229 2.473 1.877 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.754 4.462 3.220 1.00 15.00 H new ATOM 107 N GLU A 18 2.220 -3.975 3.116 1.00 15.00 N ATOM 108 CA GLU A 18 2.138 -5.168 2.293 1.00 15.00 C ATOM 109 C GLU A 18 1.925 -4.759 0.844 1.00 15.00 C ATOM 110 O GLU A 18 1.314 -3.727 0.568 1.00 15.00 O ATOM 111 CB GLU A 18 0.987 -6.058 2.770 1.00 15.00 C ATOM 112 CG GLU A 18 0.819 -7.344 1.974 1.00 15.00 C ATOM 113 CD GLU A 18 2.086 -8.176 1.933 1.00 15.00 C ATOM 114 OE1 GLU A 18 2.357 -8.907 2.907 1.00 15.00 O ATOM 115 OE2 GLU A 18 2.821 -8.098 0.928 1.00 15.00 O1- ATOM 0 H GLU A 18 1.360 -3.428 3.141 1.00 15.00 H new ATOM 0 HA GLU A 18 3.066 -5.734 2.376 1.00 15.00 H new ATOM 0 HB2 GLU A 18 1.149 -6.311 3.818 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.058 -5.489 2.720 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.015 -7.935 2.412 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.517 -7.099 0.956 1.00 15.00 H new ATOM 122 N VAL A 19 2.415 -5.567 -0.075 1.00 15.00 N ATOM 123 CA VAL A 19 2.263 -5.281 -1.483 1.00 15.00 C ATOM 124 C VAL A 19 1.165 -6.163 -2.094 1.00 15.00 C ATOM 125 O VAL A 19 1.403 -7.297 -2.516 1.00 15.00 O ATOM 126 CB VAL A 19 3.609 -5.437 -2.239 1.00 15.00 C ATOM 127 CG1 VAL A 19 4.204 -6.828 -2.071 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.445 -5.091 -3.706 1.00 15.00 C ATOM 0 H VAL A 19 2.922 -6.428 0.131 1.00 15.00 H new ATOM 0 HA VAL A 19 1.956 -4.241 -1.589 1.00 15.00 H new ATOM 0 HB VAL A 19 4.312 -4.733 -1.794 1.00 15.00 H new ATOM 0 HG11 VAL A 19 5.145 -6.890 -2.618 1.00 15.00 H new ATOM 0 HG12 VAL A 19 4.385 -7.021 -1.014 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.508 -7.571 -2.461 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.401 -5.207 -4.216 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.709 -5.757 -4.157 1.00 15.00 H new ATOM 0 HG23 VAL A 19 3.106 -4.059 -3.801 1.00 15.00 H new ATOM 138 N ARG A 20 -0.058 -5.649 -2.098 1.00 15.00 N ATOM 139 CA ARG A 20 -1.181 -6.383 -2.665 1.00 15.00 C ATOM 140 C ARG A 20 -1.386 -5.933 -4.108 1.00 15.00 C ATOM 141 O ARG A 20 -1.571 -4.744 -4.377 1.00 15.00 O ATOM 142 CB ARG A 20 -2.462 -6.170 -1.842 1.00 15.00 C ATOM 143 CG ARG A 20 -3.536 -7.216 -2.125 1.00 15.00 C ATOM 144 CD ARG A 20 -4.928 -6.777 -1.671 1.00 15.00 C ATOM 145 NE ARG A 20 -5.138 -6.837 -0.214 1.00 15.00 N ATOM 146 CZ ARG A 20 -6.346 -6.966 0.343 1.00 15.00 C ATOM 147 NH1 ARG A 20 -7.423 -7.106 -0.423 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -6.486 -6.964 1.661 1.00 15.00 N ATOM 0 H ARG A 20 -0.297 -4.733 -1.718 1.00 15.00 H new ATOM 0 HA ARG A 20 -0.957 -7.450 -2.641 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.213 -6.192 -0.781 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.863 -5.179 -2.055 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -3.558 -7.427 -3.194 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.272 -8.146 -1.622 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.102 -5.756 -2.010 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -5.672 -7.406 -2.160 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.324 -6.777 0.398 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -7.329 -7.115 -1.439 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -8.344 -7.204 0.005 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -5.667 -6.863 2.261 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -7.413 -7.063 2.076 1.00 15.00 H new ATOM 162 N HIS A 21 -1.353 -6.878 -5.033 1.00 15.00 N ATOM 163 CA HIS A 21 -1.382 -6.547 -6.451 1.00 15.00 C ATOM 164 C HIS A 21 -2.815 -6.486 -6.964 1.00 15.00 C ATOM 165 O HIS A 21 -3.589 -7.423 -6.794 1.00 15.00 O ATOM 166 CB HIS A 21 -0.585 -7.579 -7.250 1.00 15.00 C ATOM 167 CG HIS A 21 -0.056 -7.040 -8.539 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.781 -7.025 -9.710 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.134 -6.465 -8.828 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.063 -6.460 -10.662 1.00 15.00 C ATOM 171 NE2 HIS A 21 1.101 -6.111 -10.153 1.00 15.00 N ATOM 0 H HIS A 21 -1.306 -7.877 -4.831 1.00 15.00 H new ATOM 0 HA HIS A 21 -0.927 -5.565 -6.581 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.247 -7.936 -6.643 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.221 -8.440 -7.457 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.956 -6.313 -8.144 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.376 -6.309 -11.685 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.856 -5.652 -10.662 1.00 15.00 H new ATOM 180 N ALA A 22 -3.150 -5.377 -7.609 1.00 15.00 N ATOM 181 CA ALA A 22 -4.493 -5.157 -8.119 1.00 15.00 C ATOM 182 C ALA A 22 -4.555 -5.412 -9.621 1.00 15.00 C ATOM 183 O ALA A 22 -3.526 -5.401 -10.300 1.00 15.00 O ATOM 184 CB ALA A 22 -4.928 -3.731 -7.816 1.00 15.00 C ATOM 0 H ALA A 22 -2.502 -4.610 -7.792 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.169 -5.857 -7.627 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -5.935 -3.569 -8.199 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -4.920 -3.569 -6.738 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.241 -3.032 -8.293 1.00 15.00 H new ATOM 190 N PRO A 23 -5.766 -5.627 -10.166 1.00 15.00 N ATOM 191 CA PRO A 23 -5.985 -5.755 -11.617 1.00 15.00 C ATOM 192 C PRO A 23 -5.718 -4.440 -12.355 1.00 15.00 C ATOM 193 O PRO A 23 -5.962 -4.323 -13.554 1.00 15.00 O ATOM 194 CB PRO A 23 -7.465 -6.142 -11.735 1.00 15.00 C ATOM 195 CG PRO A 23 -7.864 -6.593 -10.370 1.00 15.00 C ATOM 196 CD PRO A 23 -7.020 -5.801 -9.417 1.00 15.00 C ATOM 0 HA PRO A 23 -5.310 -6.484 -12.065 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.068 -5.295 -12.061 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.607 -6.936 -12.469 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -8.925 -6.415 -10.194 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -7.695 -7.663 -10.246 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.479 -4.844 -9.168 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -6.861 -6.332 -8.479 1.00 15.00 H new ATOM 204 N ASN A 24 -5.206 -3.458 -11.619 1.00 15.00 N ATOM 205 CA ASN A 24 -4.800 -2.173 -12.181 1.00 15.00 C ATOM 206 C ASN A 24 -3.490 -2.326 -12.947 1.00 15.00 C ATOM 207 O ASN A 24 -2.968 -1.366 -13.514 1.00 15.00 O ATOM 208 CB ASN A 24 -4.639 -1.145 -11.051 1.00 15.00 C ATOM 209 CG ASN A 24 -4.462 0.283 -11.551 1.00 15.00 C ATOM 210 OD1 ASN A 24 -3.777 1.090 -10.922 1.00 15.00 O ATOM 211 ND2 ASN A 24 -5.095 0.612 -12.670 1.00 15.00 N ATOM 0 H ASN A 24 -5.060 -3.531 -10.612 1.00 15.00 H new ATOM 0 HA ASN A 24 -5.567 -1.825 -12.873 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -5.514 -1.189 -10.403 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -3.777 -1.418 -10.442 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -5.023 1.561 -13.036 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -5.653 -0.084 -13.164 1.00 15.00 H new ATOM 218 N GLY A 25 -2.971 -3.552 -12.980 1.00 15.00 N ATOM 219 CA GLY A 25 -1.642 -3.775 -13.502 1.00 15.00 C ATOM 220 C GLY A 25 -0.636 -3.092 -12.615 1.00 15.00 C ATOM 221 O GLY A 25 0.451 -2.713 -13.044 1.00 15.00 O ATOM 0 H GLY A 25 -3.451 -4.391 -12.654 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.433 -4.844 -13.552 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -1.569 -3.388 -14.519 1.00 15.00 H new ATOM 225 N ARG A 26 -1.031 -2.941 -11.361 1.00 15.00 N ATOM 226 CA ARG A 26 -0.288 -2.160 -10.402 1.00 15.00 C ATOM 227 C ARG A 26 -0.397 -2.776 -9.013 1.00 15.00 C ATOM 228 O ARG A 26 -1.472 -3.236 -8.617 1.00 15.00 O ATOM 229 CB ARG A 26 -0.830 -0.724 -10.374 1.00 15.00 C ATOM 230 CG ARG A 26 -0.218 0.121 -9.270 1.00 15.00 C ATOM 231 CD ARG A 26 -0.004 1.556 -9.715 1.00 15.00 C ATOM 232 NE ARG A 26 -1.259 2.239 -10.001 1.00 15.00 N ATOM 233 CZ ARG A 26 -1.343 3.414 -10.620 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.240 4.038 -11.019 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -2.531 3.961 -10.838 1.00 15.00 N ATOM 0 H ARG A 26 -1.881 -3.361 -10.984 1.00 15.00 H new ATOM 0 HA ARG A 26 0.761 -2.149 -10.698 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.637 -0.250 -11.336 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -1.912 -0.753 -10.245 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.869 0.104 -8.396 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.735 -0.312 -8.966 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.534 2.099 -8.938 1.00 15.00 H new ATOM 0 HD3 ARG A 26 0.625 1.568 -10.605 1.00 15.00 H new ATOM 0 HE ARG A 26 -2.126 1.789 -9.709 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.674 3.616 -10.851 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.307 4.939 -11.493 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -3.377 3.481 -10.531 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -2.599 4.862 -11.312 1.00 15.00 H new ATOM 249 N PRO A 27 0.704 -2.810 -8.252 1.00 15.00 N ATOM 250 CA PRO A 27 0.668 -3.169 -6.846 1.00 15.00 C ATOM 251 C PRO A 27 0.448 -1.946 -5.964 1.00 15.00 C ATOM 252 O PRO A 27 1.211 -0.982 -6.042 1.00 15.00 O ATOM 253 CB PRO A 27 2.067 -3.737 -6.581 1.00 15.00 C ATOM 254 CG PRO A 27 2.877 -3.493 -7.820 1.00 15.00 C ATOM 255 CD PRO A 27 2.085 -2.561 -8.691 1.00 15.00 C ATOM 0 HA PRO A 27 -0.142 -3.863 -6.624 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.524 -3.252 -5.719 1.00 15.00 H new ATOM 0 HB3 PRO A 27 2.015 -4.802 -6.357 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.843 -3.056 -7.568 1.00 15.00 H new ATOM 0 HG3 PRO A 27 3.076 -4.430 -8.340 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.377 -1.521 -8.543 1.00 15.00 H new ATOM 0 HD3 PRO A 27 2.220 -2.782 -9.750 1.00 15.00 H new ATOM 263 N PHE A 28 -0.590 -1.965 -5.144 1.00 15.00 N ATOM 264 CA PHE A 28 -0.812 -0.865 -4.225 1.00 15.00 C ATOM 265 C PHE A 28 -0.187 -1.200 -2.867 1.00 15.00 C ATOM 266 O PHE A 28 -0.258 -2.341 -2.399 1.00 15.00 O ATOM 267 CB PHE A 28 -2.308 -0.507 -4.094 1.00 15.00 C ATOM 268 CG PHE A 28 -3.224 -1.601 -3.606 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.217 -1.996 -2.281 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.123 -2.206 -4.471 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.081 -2.972 -1.826 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.988 -3.187 -4.020 1.00 15.00 C ATOM 273 CZ PHE A 28 -4.966 -3.567 -2.697 1.00 15.00 C ATOM 0 H PHE A 28 -1.279 -2.715 -5.096 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.326 0.023 -4.628 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.397 0.340 -3.414 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.665 -0.173 -5.068 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -2.525 -1.534 -1.592 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -4.148 -1.908 -5.509 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.063 -3.269 -0.788 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.680 -3.654 -4.705 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.642 -4.331 -2.343 1.00 15.00 H new ATOM 283 N PHE A 29 0.423 -0.206 -2.249 1.00 15.00 N ATOM 284 CA PHE A 29 1.116 -0.382 -0.979 1.00 15.00 C ATOM 285 C PHE A 29 0.162 -0.126 0.170 1.00 15.00 C ATOM 286 O PHE A 29 -0.553 0.880 0.168 1.00 15.00 O ATOM 287 CB PHE A 29 2.299 0.582 -0.910 1.00 15.00 C ATOM 288 CG PHE A 29 3.245 0.423 -2.065 1.00 15.00 C ATOM 289 CD1 PHE A 29 4.242 -0.539 -2.034 1.00 15.00 C ATOM 290 CD2 PHE A 29 3.119 1.220 -3.192 1.00 15.00 C ATOM 291 CE1 PHE A 29 5.099 -0.699 -3.106 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.970 1.061 -4.268 1.00 15.00 C ATOM 293 CZ PHE A 29 4.962 0.100 -4.224 1.00 15.00 C ATOM 0 H PHE A 29 0.454 0.747 -2.610 1.00 15.00 H new ATOM 0 HA PHE A 29 1.484 -1.405 -0.904 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.927 1.606 -0.889 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.840 0.420 0.022 1.00 15.00 H new ATOM 0 HD1 PHE A 29 4.350 -1.170 -1.164 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.347 1.974 -3.229 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.876 -1.449 -3.070 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.860 1.686 -5.142 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.630 -0.026 -5.063 1.00 15.00 H new ATOM 303 N ILE A 30 0.143 -1.017 1.158 1.00 15.00 N ATOM 304 CA ILE A 30 -0.817 -0.871 2.239 1.00 15.00 C ATOM 305 C ILE A 30 -0.233 -1.043 3.634 1.00 15.00 C ATOM 306 O ILE A 30 0.384 -2.054 3.947 1.00 15.00 O ATOM 307 CB ILE A 30 -2.008 -1.836 2.074 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.524 -3.261 1.789 1.00 15.00 C ATOM 309 CG2 ILE A 30 -2.933 -1.354 0.978 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.644 -4.277 1.680 1.00 15.00 C ATOM 0 H ILE A 30 0.763 -1.824 1.230 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.152 0.163 2.158 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.565 -1.853 3.011 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -0.953 -3.262 0.860 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -0.843 -3.569 2.582 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.768 -2.047 0.875 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.312 -0.364 1.231 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.386 -1.303 0.037 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.223 -5.262 1.477 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.201 -4.306 2.616 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.314 -3.995 0.868 1.00 15.00 H new ATOM 322 N ASP A 31 -0.472 -0.045 4.473 1.00 15.00 N ATOM 323 CA ASP A 31 -0.017 -0.068 5.855 1.00 15.00 C ATOM 324 C ASP A 31 -1.078 -0.692 6.745 1.00 15.00 C ATOM 325 O ASP A 31 -2.246 -0.269 6.726 1.00 15.00 O ATOM 326 CB ASP A 31 0.298 1.345 6.345 1.00 15.00 C ATOM 327 CG ASP A 31 0.763 1.362 7.789 1.00 15.00 C ATOM 328 OD1 ASP A 31 1.981 1.237 8.032 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.087 1.486 8.686 1.00 15.00 O ATOM 0 H ASP A 31 -0.984 0.799 4.216 1.00 15.00 H new ATOM 0 HA ASP A 31 0.893 -0.666 5.904 1.00 15.00 H new ATOM 0 HB2 ASP A 31 1.069 1.783 5.712 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.590 1.969 6.244 1.00 15.00 H new ATOM 334 N HIS A 32 -0.654 -1.677 7.537 1.00 15.00 N ATOM 335 CA HIS A 32 -1.557 -2.428 8.408 1.00 15.00 C ATOM 336 C HIS A 32 -1.708 -1.755 9.769 1.00 15.00 C ATOM 337 O HIS A 32 -2.575 -2.132 10.557 1.00 15.00 O ATOM 338 CB HIS A 32 -1.052 -3.858 8.639 1.00 15.00 C ATOM 339 CG HIS A 32 -0.903 -4.690 7.401 1.00 15.00 C ATOM 340 ND1 HIS A 32 -1.885 -5.537 6.937 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.146 -4.849 6.565 1.00 15.00 C ATOM 342 CE1 HIS A 32 -1.440 -6.181 5.876 1.00 15.00 C ATOM 343 NE2 HIS A 32 -0.206 -5.786 5.629 1.00 15.00 N ATOM 0 H HIS A 32 0.320 -1.975 7.593 1.00 15.00 H new ATOM 0 HA HIS A 32 -2.521 -2.454 7.900 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.087 -3.808 9.142 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -1.739 -4.364 9.317 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -2.811 -5.649 7.349 1.00 15.00 H new ATOM 0 HD2 HIS A 32 1.092 -4.331 6.624 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -1.994 -6.911 5.304 1.00 15.00 H new ATOM 352 N ASN A 33 -0.854 -0.782 10.058 1.00 15.00 N ATOM 353 CA ASN A 33 -0.862 -0.133 11.366 1.00 15.00 C ATOM 354 C ASN A 33 -1.992 0.877 11.426 1.00 15.00 C ATOM 355 O ASN A 33 -2.575 1.131 12.477 1.00 15.00 O ATOM 356 CB ASN A 33 0.472 0.563 11.657 1.00 15.00 C ATOM 357 CG ASN A 33 1.662 -0.364 11.507 1.00 15.00 C ATOM 358 OD1 ASN A 33 2.001 -1.110 12.426 1.00 15.00 O ATOM 359 ND2 ASN A 33 2.320 -0.309 10.359 1.00 15.00 N ATOM 0 H ASN A 33 -0.151 -0.425 9.411 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.011 -0.902 12.124 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.590 1.410 10.982 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.454 0.963 12.671 1.00 15.00 H new ATOM 0 HD21 ASN A 33 3.140 -0.898 10.212 1.00 15.00 H new ATOM 0 HD22 ASN A 33 2.007 0.323 9.622 1.00 15.00 H new ATOM 366 N THR A 34 -2.250 1.483 10.288 1.00 15.00 N ATOM 367 CA THR A 34 -3.387 2.357 10.106 1.00 15.00 C ATOM 368 C THR A 34 -3.821 2.275 8.656 1.00 15.00 C ATOM 369 O THR A 34 -3.088 2.720 7.777 1.00 15.00 O ATOM 370 CB THR A 34 -3.042 3.814 10.471 1.00 15.00 C ATOM 371 OG1 THR A 34 -2.510 3.861 11.800 1.00 15.00 O ATOM 372 CG2 THR A 34 -4.271 4.708 10.385 1.00 15.00 C ATOM 0 H THR A 34 -1.670 1.382 9.455 1.00 15.00 H new ATOM 0 HA THR A 34 -4.193 2.038 10.767 1.00 15.00 H new ATOM 0 HB THR A 34 -2.302 4.179 9.759 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.289 4.787 12.031 1.00 15.00 H new ATOM 0 HG21 THR A 34 -3.997 5.730 10.648 1.00 15.00 H new ATOM 0 HG22 THR A 34 -4.665 4.688 9.369 1.00 15.00 H new ATOM 0 HG23 THR A 34 -5.032 4.347 11.077 1.00 15.00 H new ATOM 380 N LYS A 35 -4.994 1.675 8.427 1.00 15.00 N ATOM 381 CA LYS A 35 -5.518 1.403 7.087 1.00 15.00 C ATOM 382 C LYS A 35 -5.157 2.489 6.072 1.00 15.00 C ATOM 383 O LYS A 35 -5.779 3.552 6.042 1.00 15.00 O ATOM 384 CB LYS A 35 -7.038 1.257 7.165 1.00 15.00 C ATOM 385 CG LYS A 35 -7.494 0.180 8.136 1.00 15.00 C ATOM 386 CD LYS A 35 -9.010 0.120 8.235 1.00 15.00 C ATOM 387 CE LYS A 35 -9.471 -1.036 9.112 1.00 15.00 C ATOM 388 NZ LYS A 35 -9.099 -0.853 10.540 1.00 15.00 N1+ ATOM 0 H LYS A 35 -5.612 1.362 9.176 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.056 0.480 6.738 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.472 2.211 7.463 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.425 1.027 6.172 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -7.112 -0.788 7.812 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -7.072 0.376 9.122 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -9.386 1.059 8.643 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -9.436 0.013 7.237 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -10.553 -1.139 9.032 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -9.035 -1.964 8.743 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -8.727 -1.747 10.919 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -8.371 -0.114 10.617 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -9.939 -0.570 11.084 1.00 15.00 H new ATOM 402 N THR A 36 -4.119 2.241 5.274 1.00 15.00 N ATOM 403 CA THR A 36 -3.716 3.202 4.250 1.00 15.00 C ATOM 404 C THR A 36 -3.340 2.517 2.933 1.00 15.00 C ATOM 405 O THR A 36 -2.663 1.491 2.931 1.00 15.00 O ATOM 406 CB THR A 36 -2.526 4.062 4.732 1.00 15.00 C ATOM 407 OG1 THR A 36 -2.839 4.680 5.987 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.177 5.138 3.713 1.00 15.00 C ATOM 0 H THR A 36 -3.550 1.396 5.315 1.00 15.00 H new ATOM 0 HA THR A 36 -4.580 3.842 4.072 1.00 15.00 H new ATOM 0 HB THR A 36 -1.666 3.403 4.852 1.00 15.00 H new ATOM 0 HG1 THR A 36 -2.737 4.025 6.709 1.00 15.00 H new ATOM 0 HG21 THR A 36 -1.336 5.727 4.079 1.00 15.00 H new ATOM 0 HG22 THR A 36 -1.907 4.669 2.767 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.038 5.789 3.562 1.00 15.00 H new ATOM 416 N THR A 37 -3.790 3.101 1.825 1.00 15.00 N ATOM 417 CA THR A 37 -3.466 2.611 0.489 1.00 15.00 C ATOM 418 C THR A 37 -2.733 3.677 -0.316 1.00 15.00 C ATOM 419 O THR A 37 -3.210 4.807 -0.426 1.00 15.00 O ATOM 420 CB THR A 37 -4.741 2.237 -0.285 1.00 15.00 C ATOM 421 OG1 THR A 37 -5.726 3.263 -0.102 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.289 0.895 0.161 1.00 15.00 C ATOM 0 H THR A 37 -4.389 3.927 1.829 1.00 15.00 H new ATOM 0 HA THR A 37 -2.834 1.733 0.618 1.00 15.00 H new ATOM 0 HB THR A 37 -4.491 2.153 -1.342 1.00 15.00 H new ATOM 0 HG1 THR A 37 -6.617 2.897 -0.283 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.190 0.663 -0.407 1.00 15.00 H new ATOM 0 HG22 THR A 37 -4.541 0.121 -0.012 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.530 0.935 1.223 1.00 15.00 H new ATOM 430 N THR A 38 -1.584 3.330 -0.872 1.00 15.00 N ATOM 431 CA THR A 38 -0.862 4.246 -1.740 1.00 15.00 C ATOM 432 C THR A 38 -0.510 3.567 -3.057 1.00 15.00 C ATOM 433 O THR A 38 -0.237 2.370 -3.089 1.00 15.00 O ATOM 434 CB THR A 38 0.431 4.764 -1.070 1.00 15.00 C ATOM 435 OG1 THR A 38 1.319 3.675 -0.800 1.00 15.00 O ATOM 436 CG2 THR A 38 0.124 5.491 0.229 1.00 15.00 C ATOM 0 H THR A 38 -1.133 2.425 -0.739 1.00 15.00 H new ATOM 0 HA THR A 38 -1.517 5.096 -1.930 1.00 15.00 H new ATOM 0 HB THR A 38 0.904 5.463 -1.760 1.00 15.00 H new ATOM 0 HG1 THR A 38 2.169 3.823 -1.265 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.053 5.844 0.677 1.00 15.00 H new ATOM 0 HG22 THR A 38 -0.526 6.342 0.025 1.00 15.00 H new ATOM 0 HG23 THR A 38 -0.375 4.810 0.918 1.00 15.00 H new ATOM 444 N TRP A 39 -0.541 4.318 -4.150 1.00 15.00 N ATOM 445 CA TRP A 39 -0.085 3.794 -5.430 1.00 15.00 C ATOM 446 C TRP A 39 1.378 4.167 -5.617 1.00 15.00 C ATOM 447 O TRP A 39 2.053 3.689 -6.528 1.00 15.00 O ATOM 448 CB TRP A 39 -0.918 4.341 -6.591 1.00 15.00 C ATOM 449 CG TRP A 39 -2.374 3.977 -6.527 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.398 4.776 -6.105 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.973 2.728 -6.909 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.594 4.105 -6.207 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.360 2.848 -6.695 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.477 1.521 -7.410 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.250 1.812 -6.969 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.357 0.496 -7.682 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.732 0.644 -7.463 1.00 15.00 C ATOM 0 H TRP A 39 -0.873 5.282 -4.177 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.202 2.710 -5.427 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.827 5.427 -6.609 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.503 3.970 -7.528 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.285 5.788 -5.744 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.508 4.483 -5.959 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.418 1.393 -7.582 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.310 1.926 -6.798 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -2.979 -0.438 -8.071 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.396 -0.177 -7.688 1.00 15.00 H new ATOM 468 N GLU A 40 1.839 5.050 -4.743 1.00 15.00 N ATOM 469 CA GLU A 40 3.223 5.486 -4.722 1.00 15.00 C ATOM 470 C GLU A 40 3.926 4.898 -3.504 1.00 15.00 C ATOM 471 O GLU A 40 3.354 4.853 -2.410 1.00 15.00 O ATOM 472 CB GLU A 40 3.273 7.015 -4.701 1.00 15.00 C ATOM 473 CG GLU A 40 2.629 7.643 -5.925 1.00 15.00 C ATOM 474 CD GLU A 40 2.304 9.108 -5.734 1.00 15.00 C ATOM 475 OE1 GLU A 40 1.287 9.408 -5.076 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 3.048 9.967 -6.256 1.00 15.00 O ATOM 0 H GLU A 40 1.258 5.485 -4.026 1.00 15.00 H new ATOM 0 HA GLU A 40 3.738 5.135 -5.616 1.00 15.00 H new ATOM 0 HB2 GLU A 40 2.770 7.378 -3.805 1.00 15.00 H new ATOM 0 HB3 GLU A 40 4.312 7.339 -4.636 1.00 15.00 H new ATOM 0 HG2 GLU A 40 3.298 7.533 -6.778 1.00 15.00 H new ATOM 0 HG3 GLU A 40 1.714 7.102 -6.166 1.00 15.00 H new ATOM 483 N ASP A 41 5.158 4.449 -3.698 1.00 15.00 N ATOM 484 CA ASP A 41 5.918 3.779 -2.645 1.00 15.00 C ATOM 485 C ASP A 41 6.182 4.716 -1.462 1.00 15.00 C ATOM 486 O ASP A 41 6.770 5.788 -1.624 1.00 15.00 O ATOM 487 CB ASP A 41 7.239 3.257 -3.206 1.00 15.00 C ATOM 488 CG ASP A 41 7.983 2.397 -2.210 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.586 2.952 -1.275 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 7.976 1.161 -2.360 1.00 15.00 O ATOM 0 H ASP A 41 5.659 4.536 -4.582 1.00 15.00 H new ATOM 0 HA ASP A 41 5.323 2.941 -2.282 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.045 2.678 -4.109 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.867 4.100 -3.496 1.00 15.00 H new ATOM 495 N PRO A 42 5.754 4.312 -0.254 1.00 15.00 N ATOM 496 CA PRO A 42 5.857 5.137 0.959 1.00 15.00 C ATOM 497 C PRO A 42 7.279 5.299 1.498 1.00 15.00 C ATOM 498 O PRO A 42 7.497 6.088 2.417 1.00 15.00 O ATOM 499 CB PRO A 42 5.004 4.388 1.971 1.00 15.00 C ATOM 500 CG PRO A 42 5.092 2.973 1.535 1.00 15.00 C ATOM 501 CD PRO A 42 5.102 3.017 0.034 1.00 15.00 C ATOM 0 HA PRO A 42 5.535 6.157 0.751 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.382 4.518 2.985 1.00 15.00 H new ATOM 0 HB3 PRO A 42 3.974 4.744 1.966 1.00 15.00 H new ATOM 0 HG2 PRO A 42 5.995 2.499 1.920 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.246 2.395 1.905 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.658 2.181 -0.391 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.094 2.972 -0.378 1.00 15.00 H new ATOM 509 N ARG A 43 8.242 4.541 0.974 1.00 15.00 N ATOM 510 CA ARG A 43 9.624 4.651 1.446 1.00 15.00 C ATOM 511 C ARG A 43 10.196 6.023 1.116 1.00 15.00 C ATOM 512 O ARG A 43 11.227 6.425 1.650 1.00 15.00 O ATOM 513 CB ARG A 43 10.512 3.551 0.858 1.00 15.00 C ATOM 514 CG ARG A 43 10.277 2.179 1.466 1.00 15.00 C ATOM 515 CD ARG A 43 11.004 1.092 0.689 1.00 15.00 C ATOM 516 NE ARG A 43 10.424 0.901 -0.638 1.00 15.00 N ATOM 517 CZ ARG A 43 11.056 0.344 -1.667 1.00 15.00 C ATOM 518 NH1 ARG A 43 12.306 -0.091 -1.542 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 10.420 0.217 -2.822 1.00 15.00 N ATOM 0 H ARG A 43 8.096 3.854 0.234 1.00 15.00 H new ATOM 0 HA ARG A 43 9.610 4.525 2.529 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.341 3.495 -0.217 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.557 3.826 1.000 1.00 15.00 H new ATOM 0 HG2 ARG A 43 10.617 2.176 2.502 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.208 1.965 1.480 1.00 15.00 H new ATOM 0 HD2 ARG A 43 12.057 1.356 0.592 1.00 15.00 H new ATOM 0 HD3 ARG A 43 10.960 0.155 1.244 1.00 15.00 H new ATOM 0 HE ARG A 43 9.466 1.217 -0.786 1.00 15.00 H new ATOM 0 HH11 ARG A 43 12.791 0.001 -0.649 1.00 15.00 H new ATOM 0 HH12 ARG A 43 12.780 -0.516 -2.339 1.00 15.00 H new ATOM 0 HH21 ARG A 43 9.458 0.544 -2.913 1.00 15.00 H new ATOM 0 HH22 ARG A 43 10.892 -0.208 -3.620 1.00 15.00 H new ATOM 533 N LEU A 44 9.527 6.729 0.217 1.00 15.00 N ATOM 534 CA LEU A 44 9.893 8.098 -0.101 1.00 15.00 C ATOM 535 C LEU A 44 9.349 9.063 0.953 1.00 15.00 C ATOM 536 O LEU A 44 9.713 10.239 0.979 1.00 15.00 O ATOM 537 CB LEU A 44 9.377 8.485 -1.489 1.00 15.00 C ATOM 538 CG LEU A 44 9.928 7.646 -2.645 1.00 15.00 C ATOM 539 CD1 LEU A 44 9.296 8.074 -3.959 1.00 15.00 C ATOM 540 CD2 LEU A 44 11.444 7.765 -2.720 1.00 15.00 C ATOM 0 H LEU A 44 8.726 6.374 -0.306 1.00 15.00 H new ATOM 0 HA LEU A 44 10.981 8.166 -0.103 1.00 15.00 H new ATOM 0 HB2 LEU A 44 8.290 8.407 -1.490 1.00 15.00 H new ATOM 0 HB3 LEU A 44 9.621 9.531 -1.672 1.00 15.00 H new ATOM 0 HG LEU A 44 9.675 6.602 -2.462 1.00 15.00 H new ATOM 0 HD11 LEU A 44 9.698 7.468 -4.771 1.00 15.00 H new ATOM 0 HD12 LEU A 44 8.216 7.937 -3.905 1.00 15.00 H new ATOM 0 HD13 LEU A 44 9.520 9.124 -4.145 1.00 15.00 H new ATOM 0 HD21 LEU A 44 11.816 7.161 -3.548 1.00 15.00 H new ATOM 0 HD22 LEU A 44 11.720 8.808 -2.879 1.00 15.00 H new ATOM 0 HD23 LEU A 44 11.883 7.411 -1.787 1.00 15.00 H new ATOM 552 N LYS A 45 8.461 8.566 1.812 1.00 15.00 N ATOM 553 CA LYS A 45 7.858 9.401 2.845 1.00 15.00 C ATOM 554 C LYS A 45 8.492 9.126 4.209 1.00 15.00 C ATOM 555 O LYS A 45 8.383 9.932 5.135 1.00 15.00 O ATOM 556 CB LYS A 45 6.343 9.165 2.906 1.00 15.00 C ATOM 557 CG LYS A 45 5.599 10.131 3.819 1.00 15.00 C ATOM 558 CD LYS A 45 5.672 11.563 3.304 1.00 15.00 C ATOM 559 CE LYS A 45 4.902 11.734 2.002 1.00 15.00 C ATOM 560 NZ LYS A 45 3.434 11.588 2.197 1.00 15.00 N1+ ATOM 0 H LYS A 45 8.146 7.596 1.813 1.00 15.00 H new ATOM 0 HA LYS A 45 8.041 10.444 2.588 1.00 15.00 H new ATOM 0 HB2 LYS A 45 5.933 9.245 1.899 1.00 15.00 H new ATOM 0 HB3 LYS A 45 6.158 8.146 3.246 1.00 15.00 H new ATOM 0 HG2 LYS A 45 4.556 9.826 3.899 1.00 15.00 H new ATOM 0 HG3 LYS A 45 6.023 10.083 4.822 1.00 15.00 H new ATOM 0 HD2 LYS A 45 5.269 12.241 4.056 1.00 15.00 H new ATOM 0 HD3 LYS A 45 6.714 11.841 3.149 1.00 15.00 H new ATOM 0 HE2 LYS A 45 5.116 12.717 1.581 1.00 15.00 H new ATOM 0 HE3 LYS A 45 5.246 10.996 1.278 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 2.937 11.909 1.342 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 3.205 10.590 2.377 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 3.133 12.164 3.009 1.00 15.00 H new ATOM 574 N ILE A 46 9.142 7.980 4.338 1.00 15.00 N ATOM 575 CA ILE A 46 9.772 7.605 5.594 1.00 15.00 C ATOM 576 C ILE A 46 11.294 7.626 5.470 1.00 15.00 C ATOM 577 O ILE A 46 11.896 8.675 5.785 1.00 15.00 O ATOM 578 CB ILE A 46 9.289 6.221 6.092 1.00 15.00 C ATOM 579 CG1 ILE A 46 9.353 5.179 4.970 1.00 15.00 C ATOM 580 CG2 ILE A 46 7.874 6.330 6.645 1.00 15.00 C ATOM 581 CD1 ILE A 46 8.960 3.786 5.409 1.00 15.00 C ATOM 0 H ILE A 46 9.247 7.295 3.590 1.00 15.00 H new ATOM 0 HA ILE A 46 9.473 8.346 6.336 1.00 15.00 H new ATOM 0 HB ILE A 46 9.954 5.891 6.890 1.00 15.00 H new ATOM 0 HG12 ILE A 46 8.697 5.493 4.158 1.00 15.00 H new ATOM 0 HG13 ILE A 46 10.366 5.152 4.569 1.00 15.00 H new ATOM 0 HG21 ILE A 46 7.543 5.351 6.993 1.00 15.00 H new ATOM 0 HG22 ILE A 46 7.862 7.034 7.477 1.00 15.00 H new ATOM 0 HG23 ILE A 46 7.203 6.683 5.861 1.00 15.00 H new ATOM 0 HD11 ILE A 46 9.030 3.104 4.561 1.00 15.00 H new ATOM 0 HD12 ILE A 46 9.631 3.451 6.200 1.00 15.00 H new ATOM 0 HD13 ILE A 46 7.936 3.797 5.782 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -10.500 4.927 -12.143 1.00 15.00 N ATOM 595 CA THR B 112 -9.639 4.134 -11.246 1.00 15.00 C ATOM 596 C THR B 112 -9.272 4.949 -10.010 1.00 15.00 C ATOM 597 O THR B 112 -8.715 6.043 -10.117 1.00 15.00 O ATOM 598 CB THR B 112 -8.359 3.684 -11.976 1.00 15.00 C ATOM 599 OG1 THR B 112 -8.709 2.993 -13.186 1.00 15.00 O ATOM 600 CG2 THR B 112 -7.515 2.773 -11.098 1.00 15.00 C ATOM 0 HA THR B 112 -10.193 3.248 -10.937 1.00 15.00 H new ATOM 0 HB THR B 112 -7.773 4.573 -12.212 1.00 15.00 H new ATOM 0 HG1 THR B 112 -9.566 3.332 -13.520 1.00 15.00 H new ATOM 0 HG21 THR B 112 -6.619 2.472 -11.641 1.00 15.00 H new ATOM 0 HG22 THR B 112 -7.228 3.305 -10.191 1.00 15.00 H new ATOM 0 HG23 THR B 112 -8.092 1.887 -10.832 1.00 15.00 H new ATOM 608 N ALA B 113 -9.599 4.418 -8.841 1.00 15.00 N ATOM 609 CA ALA B 113 -9.373 5.120 -7.588 1.00 15.00 C ATOM 610 C ALA B 113 -8.716 4.205 -6.562 1.00 15.00 C ATOM 611 O ALA B 113 -8.770 2.982 -6.698 1.00 15.00 O ATOM 612 CB ALA B 113 -10.697 5.649 -7.054 1.00 15.00 C ATOM 0 H ALA B 113 -10.024 3.497 -8.735 1.00 15.00 H new ATOM 0 HA ALA B 113 -8.698 5.956 -7.772 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -10.526 6.175 -6.115 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -11.134 6.335 -7.780 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -11.380 4.816 -6.885 1.00 15.00 H new ATOM 618 N PRO B 114 -8.066 4.784 -5.537 1.00 15.00 N ATOM 619 CA PRO B 114 -7.484 4.014 -4.434 1.00 15.00 C ATOM 620 C PRO B 114 -8.541 3.208 -3.686 1.00 15.00 C ATOM 621 O PRO B 114 -9.554 3.758 -3.245 1.00 15.00 O ATOM 622 CB PRO B 114 -6.881 5.087 -3.517 1.00 15.00 C ATOM 623 CG PRO B 114 -6.707 6.283 -4.387 1.00 15.00 C ATOM 624 CD PRO B 114 -7.834 6.233 -5.375 1.00 15.00 C ATOM 0 HA PRO B 114 -6.754 3.285 -4.785 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.540 5.303 -2.676 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -5.928 4.760 -3.100 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -6.740 7.202 -3.801 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -5.742 6.262 -4.893 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.721 6.745 -5.002 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.565 6.707 -6.319 1.00 15.00 H new ATOM 632 N PRO B 115 -8.326 1.893 -3.547 1.00 15.00 N ATOM 633 CA PRO B 115 -9.263 1.008 -2.851 1.00 15.00 C ATOM 634 C PRO B 115 -9.344 1.328 -1.364 1.00 15.00 C ATOM 635 O PRO B 115 -8.331 1.608 -0.725 1.00 15.00 O ATOM 636 CB PRO B 115 -8.671 -0.388 -3.072 1.00 15.00 C ATOM 637 CG PRO B 115 -7.226 -0.155 -3.347 1.00 15.00 C ATOM 638 CD PRO B 115 -7.151 1.166 -4.055 1.00 15.00 C ATOM 0 HA PRO B 115 -10.282 1.109 -3.225 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.809 -1.019 -2.194 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.155 -0.894 -3.907 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.650 -0.136 -2.422 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -6.812 -0.953 -3.963 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.224 1.692 -3.827 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -7.191 1.044 -5.137 1.00 15.00 H new ATOM 646 N GLU B 116 -10.545 1.281 -0.817 1.00 15.00 N ATOM 647 CA GLU B 116 -10.747 1.528 0.600 1.00 15.00 C ATOM 648 C GLU B 116 -10.110 0.409 1.422 1.00 15.00 C ATOM 649 O GLU B 116 -10.456 -0.767 1.270 1.00 15.00 O ATOM 650 CB GLU B 116 -12.246 1.665 0.931 1.00 15.00 C ATOM 651 CG GLU B 116 -13.119 0.490 0.491 1.00 15.00 C ATOM 652 CD GLU B 116 -13.413 0.480 -0.998 1.00 15.00 C ATOM 653 OE1 GLU B 116 -12.615 -0.091 -1.769 1.00 15.00 O ATOM 654 OE2 GLU B 116 -14.449 1.042 -1.406 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.399 1.073 -1.335 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.264 2.471 0.858 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.354 1.794 2.008 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -12.624 2.573 0.462 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -12.623 -0.442 0.762 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -14.061 0.522 1.039 1.00 15.00 H new ATOM 661 N TYR B 117 -9.160 0.770 2.274 1.00 15.00 N ATOM 662 CA TYR B 117 -8.448 -0.218 3.064 1.00 15.00 C ATOM 663 C TYR B 117 -9.338 -0.734 4.180 1.00 15.00 C ATOM 664 O TYR B 117 -9.762 0.026 5.047 1.00 15.00 O ATOM 665 CB TYR B 117 -7.170 0.395 3.656 1.00 15.00 C ATOM 666 CG TYR B 117 -6.214 -0.606 4.285 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.636 -1.499 5.264 1.00 15.00 C ATOM 668 CD2 TYR B 117 -4.885 -0.649 3.902 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.764 -2.399 5.837 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.006 -1.547 4.473 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.448 -2.417 5.438 1.00 15.00 C ATOM 672 OH TYR B 117 -3.573 -3.314 6.002 1.00 15.00 O ATOM 0 H TYR B 117 -8.868 1.734 2.433 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.173 -1.050 2.416 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -6.643 0.933 2.868 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.452 1.130 4.410 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.668 -1.487 5.582 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -4.529 0.032 3.143 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.112 -3.086 6.595 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -2.972 -1.565 4.161 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.696 -4.194 5.589 1.00 15.00 H new ATOM 682 N MET B 118 -9.584 -2.034 4.156 1.00 15.00 N ATOM 683 CA MET B 118 -10.298 -2.717 5.220 1.00 15.00 C ATOM 684 C MET B 118 -9.919 -4.190 5.217 1.00 15.00 C ATOM 685 O MET B 118 -10.318 -4.940 4.329 1.00 15.00 O ATOM 686 CB MET B 118 -11.822 -2.601 5.060 1.00 15.00 C ATOM 687 CG MET B 118 -12.406 -1.235 5.390 1.00 15.00 C ATOM 688 SD MET B 118 -12.272 -0.826 7.142 1.00 15.00 S ATOM 689 CE MET B 118 -13.285 -2.111 7.876 1.00 15.00 C ATOM 0 H MET B 118 -9.292 -2.647 3.394 1.00 15.00 H new ATOM 0 HA MET B 118 -10.017 -2.243 6.161 1.00 15.00 H new ATOM 0 HB2 MET B 118 -12.083 -2.851 4.032 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.296 -3.345 5.700 1.00 15.00 H new ATOM 0 HG2 MET B 118 -11.893 -0.473 4.803 1.00 15.00 H new ATOM 0 HG3 MET B 118 -13.455 -1.212 5.095 1.00 15.00 H new ATOM 0 HE1 MET B 118 -13.593 -1.805 8.876 1.00 15.00 H new ATOM 0 HE2 MET B 118 -14.168 -2.275 7.259 1.00 15.00 H new ATOM 0 HE3 MET B 118 -12.711 -3.035 7.940 1.00 15.00 H new ATOM 699 N GLU B 119 -9.096 -4.580 6.168 1.00 15.00 N ATOM 700 CA GLU B 119 -8.763 -5.987 6.361 1.00 15.00 C ATOM 701 C GLU B 119 -9.128 -6.396 7.785 1.00 15.00 C ATOM 702 O GLU B 119 -9.187 -7.580 8.116 1.00 15.00 O ATOM 703 CB GLU B 119 -7.273 -6.252 6.110 1.00 15.00 C ATOM 704 CG GLU B 119 -6.724 -5.623 4.842 1.00 15.00 C ATOM 705 CD GLU B 119 -5.249 -5.915 4.671 1.00 15.00 C ATOM 706 OE1 GLU B 119 -4.491 -5.701 5.641 1.00 15.00 O ATOM 707 OE2 GLU B 119 -4.845 -6.361 3.579 1.00 15.00 O1- ATOM 0 H GLU B 119 -8.641 -3.945 6.824 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.331 -6.578 5.642 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.703 -5.879 6.961 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -7.112 -7.329 6.065 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.273 -6.001 3.980 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -6.881 -4.545 4.872 1.00 15.00 H new ATOM 714 N ALA B 120 -9.371 -5.384 8.615 1.00 15.00 N ATOM 715 CA ALA B 120 -9.714 -5.561 10.019 1.00 15.00 C ATOM 716 C ALA B 120 -9.967 -4.198 10.652 1.00 15.00 C ATOM 717 O ALA B 120 -11.138 -3.785 10.733 1.00 15.00 O ATOM 718 CB ALA B 120 -8.609 -6.298 10.769 1.00 15.00 C ATOM 719 OXT ALA B 120 -8.978 -3.519 11.012 1.00 15.00 O ATOM 0 H ALA B 120 -9.334 -4.407 8.325 1.00 15.00 H new ATOM 0 HA ALA B 120 -10.617 -6.167 10.084 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -8.894 -6.415 11.814 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -8.459 -7.281 10.322 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -7.683 -5.726 10.707 1.00 15.00 H new TER 725 ALA B 120