USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -8.15! C(o=-8.2!,f=-3.4!) USER MOD Single : A 24 ASN : amide:sc= -1.49 K(o=-1.5,f=-7.7!) USER MOD Single : A 32 HIS : no HE2:sc= -5.6! C(o=-5.6!,f=-4.3!) USER MOD Single : A 33 ASN : amide:sc= 2.42 K(o=2.4,f=-0.082) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 65:sc= 0.919 USER MOD Single : A 37 THR OG1 : rot 163:sc= 0.29 USER MOD Single : A 38 THR OG1 : rot -167:sc= -1.4! USER MOD Single : A 45 LYS NZ :NH3+ 172:sc= 1.07 (180deg=0.926) USER MOD Single : B 112 GLN : amide:sc= -0.576 K(o=-0.58,f=0.54) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -11.052 -4.111 -1.177 1.00 15.00 N ATOM 22 CA LEU A 13 -10.168 -3.077 -1.692 1.00 15.00 C ATOM 23 C LEU A 13 -9.957 -3.257 -3.188 1.00 15.00 C ATOM 24 O LEU A 13 -10.032 -4.375 -3.702 1.00 15.00 O ATOM 25 CB LEU A 13 -8.811 -3.113 -0.973 1.00 15.00 C ATOM 26 CG LEU A 13 -8.729 -2.328 0.341 1.00 15.00 C ATOM 27 CD1 LEU A 13 -9.677 -2.896 1.387 1.00 15.00 C ATOM 28 CD2 LEU A 13 -7.301 -2.320 0.862 1.00 15.00 C ATOM 0 HA LEU A 13 -10.638 -2.110 -1.509 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.557 -4.153 -0.769 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -8.051 -2.727 -1.652 1.00 15.00 H new ATOM 0 HG LEU A 13 -9.036 -1.302 0.139 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -9.594 -2.316 2.306 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -10.701 -2.844 1.017 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -9.416 -3.935 1.588 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.257 -1.759 1.796 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -6.972 -3.344 1.038 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -6.648 -1.851 0.126 1.00 15.00 H new ATOM 40 N PRO A 14 -9.693 -2.149 -3.896 1.00 15.00 N ATOM 41 CA PRO A 14 -9.349 -2.141 -5.314 1.00 15.00 C ATOM 42 C PRO A 14 -8.270 -3.091 -5.716 1.00 15.00 C ATOM 43 O PRO A 14 -7.360 -3.441 -4.960 1.00 15.00 O ATOM 44 CB PRO A 14 -8.882 -0.744 -5.558 1.00 15.00 C ATOM 45 CG PRO A 14 -9.763 0.017 -4.700 1.00 15.00 C ATOM 46 CD PRO A 14 -9.767 -0.756 -3.404 1.00 15.00 C ATOM 0 HA PRO A 14 -10.214 -2.459 -5.897 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.834 -0.611 -5.289 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.982 -0.456 -6.605 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.400 1.035 -4.557 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.765 0.093 -5.123 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.919 -0.499 -2.770 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.669 -0.574 -2.820 1.00 15.00 H new ATOM 54 N LYS A 15 -8.416 -3.473 -6.941 1.00 15.00 N ATOM 55 CA LYS A 15 -7.577 -4.497 -7.555 1.00 15.00 C ATOM 56 C LYS A 15 -6.139 -4.011 -7.645 1.00 15.00 C ATOM 57 O LYS A 15 -5.880 -2.861 -7.998 1.00 15.00 O ATOM 58 CB LYS A 15 -8.078 -4.878 -8.955 1.00 15.00 C ATOM 59 CG LYS A 15 -9.445 -5.547 -8.975 1.00 15.00 C ATOM 60 CD LYS A 15 -10.549 -4.542 -8.715 1.00 15.00 C ATOM 61 CE LYS A 15 -11.929 -5.121 -8.972 1.00 15.00 C ATOM 62 NZ LYS A 15 -12.980 -4.070 -8.915 1.00 15.00 N1+ ATOM 0 H LYS A 15 -9.124 -3.090 -7.567 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.628 -5.384 -6.923 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.118 -3.979 -9.570 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.353 -5.548 -9.417 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -9.605 -6.025 -9.941 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -9.480 -6.333 -8.221 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -10.488 -4.198 -7.682 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -10.400 -3.669 -9.351 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -11.947 -5.602 -9.950 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -12.144 -5.893 -8.233 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -13.910 -4.499 -9.095 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -12.979 -3.628 -7.973 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -12.787 -3.347 -9.637 1.00 15.00 H new ATOM 76 N GLY A 16 -5.220 -4.899 -7.319 1.00 15.00 N ATOM 77 CA GLY A 16 -3.802 -4.579 -7.340 1.00 15.00 C ATOM 78 C GLY A 16 -3.366 -3.772 -6.134 1.00 15.00 C ATOM 79 O GLY A 16 -2.189 -3.445 -5.999 1.00 15.00 O ATOM 0 H GLY A 16 -5.430 -5.856 -7.034 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.226 -5.503 -7.381 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.573 -4.020 -8.248 1.00 15.00 H new ATOM 83 N TRP A 17 -4.308 -3.447 -5.256 1.00 15.00 N ATOM 84 CA TRP A 17 -3.977 -2.754 -4.022 1.00 15.00 C ATOM 85 C TRP A 17 -3.688 -3.768 -2.933 1.00 15.00 C ATOM 86 O TRP A 17 -4.593 -4.406 -2.394 1.00 15.00 O ATOM 87 CB TRP A 17 -5.098 -1.800 -3.589 1.00 15.00 C ATOM 88 CG TRP A 17 -5.169 -0.554 -4.419 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.656 -0.432 -5.690 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.734 0.752 -4.028 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.558 0.874 -6.107 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.992 1.619 -5.106 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.153 1.274 -2.868 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.689 2.978 -5.058 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.852 2.620 -2.821 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.119 3.460 -3.910 1.00 15.00 C ATOM 0 H TRP A 17 -5.300 -3.652 -5.377 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.088 -2.148 -4.198 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -6.053 -2.322 -3.647 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.949 -1.525 -2.545 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -6.059 -1.242 -6.280 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.858 1.231 -7.014 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.943 0.635 -2.023 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.896 3.628 -5.896 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.403 3.033 -1.930 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.870 4.509 -3.843 1.00 15.00 H new ATOM 107 N GLU A 18 -2.408 -3.929 -2.648 1.00 15.00 N ATOM 108 CA GLU A 18 -1.945 -4.936 -1.714 1.00 15.00 C ATOM 109 C GLU A 18 -1.745 -4.365 -0.329 1.00 15.00 C ATOM 110 O GLU A 18 -1.302 -3.231 -0.167 1.00 15.00 O ATOM 111 CB GLU A 18 -0.639 -5.545 -2.198 1.00 15.00 C ATOM 112 CG GLU A 18 -0.823 -6.588 -3.278 1.00 15.00 C ATOM 113 CD GLU A 18 -1.985 -7.522 -3.010 1.00 15.00 C ATOM 114 OE1 GLU A 18 -1.929 -8.286 -2.024 1.00 15.00 O ATOM 115 OE2 GLU A 18 -2.952 -7.512 -3.799 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.663 -3.366 -3.057 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.715 -5.706 -1.661 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.005 -4.751 -2.577 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.123 -5.997 -1.351 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -0.979 -6.089 -4.234 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.092 -7.173 -3.369 1.00 15.00 H new ATOM 122 N VAL A 19 -2.022 -5.191 0.658 1.00 15.00 N ATOM 123 CA VAL A 19 -1.901 -4.801 2.055 1.00 15.00 C ATOM 124 C VAL A 19 -0.855 -5.661 2.750 1.00 15.00 C ATOM 125 O VAL A 19 -1.170 -6.736 3.266 1.00 15.00 O ATOM 126 CB VAL A 19 -3.240 -4.948 2.813 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.173 -4.253 4.164 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.399 -4.420 1.983 1.00 15.00 C ATOM 0 H VAL A 19 -2.337 -6.151 0.519 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.605 -3.752 2.069 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.415 -6.010 2.988 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -4.126 -4.369 4.680 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.379 -4.698 4.763 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.966 -3.193 4.018 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.328 -4.536 2.541 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.237 -3.365 1.762 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.463 -4.980 1.050 1.00 15.00 H new ATOM 138 N ARG A 20 0.390 -5.210 2.752 1.00 15.00 N ATOM 139 CA ARG A 20 1.451 -5.969 3.393 1.00 15.00 C ATOM 140 C ARG A 20 1.847 -5.309 4.707 1.00 15.00 C ATOM 141 O ARG A 20 2.029 -4.100 4.768 1.00 15.00 O ATOM 142 CB ARG A 20 2.685 -6.084 2.489 1.00 15.00 C ATOM 143 CG ARG A 20 3.678 -7.120 2.997 1.00 15.00 C ATOM 144 CD ARG A 20 5.115 -6.767 2.650 1.00 15.00 C ATOM 145 NE ARG A 20 5.422 -6.930 1.227 1.00 15.00 N ATOM 146 CZ ARG A 20 6.397 -7.724 0.772 1.00 15.00 C ATOM 147 NH1 ARG A 20 7.081 -8.490 1.615 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 6.681 -7.769 -0.522 1.00 15.00 N ATOM 0 H ARG A 20 0.688 -4.334 2.323 1.00 15.00 H new ATOM 0 HA ARG A 20 1.070 -6.972 3.584 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.370 -6.350 1.480 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.177 -5.113 2.424 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.581 -7.212 4.079 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.433 -8.093 2.571 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.309 -5.735 2.941 1.00 15.00 H new ATOM 0 HD3 ARG A 20 5.788 -7.395 3.234 1.00 15.00 H new ATOM 0 HE ARG A 20 4.864 -6.412 0.549 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.863 -8.473 2.611 1.00 15.00 H new ATOM 0 HH12 ARG A 20 7.824 -9.095 1.266 1.00 15.00 H new ATOM 0 HH21 ARG A 20 6.154 -7.195 -1.180 1.00 15.00 H new ATOM 0 HH22 ARG A 20 7.427 -8.378 -0.860 1.00 15.00 H new ATOM 162 N HIS A 21 1.990 -6.107 5.749 1.00 15.00 N ATOM 163 CA HIS A 21 2.445 -5.607 7.041 1.00 15.00 C ATOM 164 C HIS A 21 3.967 -5.724 7.087 1.00 15.00 C ATOM 165 O HIS A 21 4.504 -6.831 7.138 1.00 15.00 O ATOM 166 CB HIS A 21 1.818 -6.429 8.176 1.00 15.00 C ATOM 167 CG HIS A 21 1.315 -5.668 9.377 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.253 -6.267 10.619 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.789 -4.414 9.548 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.712 -5.438 11.488 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.423 -4.315 10.868 1.00 15.00 N ATOM 0 H HIS A 21 1.798 -7.109 5.729 1.00 15.00 H new ATOM 0 HA HIS A 21 2.144 -4.567 7.168 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.985 -6.997 7.762 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.558 -7.152 8.519 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.577 -7.210 10.832 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.683 -3.651 8.791 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.536 -5.646 12.533 1.00 15.00 H new ATOM 180 N ALA A 22 4.651 -4.592 7.004 1.00 15.00 N ATOM 181 CA ALA A 22 6.110 -4.563 7.004 1.00 15.00 C ATOM 182 C ALA A 22 6.654 -5.107 8.327 1.00 15.00 C ATOM 183 O ALA A 22 5.904 -5.224 9.294 1.00 15.00 O ATOM 184 CB ALA A 22 6.596 -3.140 6.754 1.00 15.00 C ATOM 0 H ALA A 22 4.216 -3.672 6.935 1.00 15.00 H new ATOM 0 HA ALA A 22 6.482 -5.201 6.203 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.686 -3.122 6.755 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.228 -2.794 5.788 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.222 -2.484 7.540 1.00 15.00 H new ATOM 190 N PRO A 23 7.957 -5.452 8.396 1.00 15.00 N ATOM 191 CA PRO A 23 8.569 -6.017 9.612 1.00 15.00 C ATOM 192 C PRO A 23 8.440 -5.109 10.839 1.00 15.00 C ATOM 193 O PRO A 23 8.640 -5.553 11.970 1.00 15.00 O ATOM 194 CB PRO A 23 10.046 -6.200 9.237 1.00 15.00 C ATOM 195 CG PRO A 23 10.249 -5.358 8.023 1.00 15.00 C ATOM 196 CD PRO A 23 8.934 -5.354 7.299 1.00 15.00 C ATOM 0 HA PRO A 23 8.070 -6.942 9.902 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.700 -5.884 10.049 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.274 -7.246 9.033 1.00 15.00 H new ATOM 0 HG2 PRO A 23 10.548 -4.346 8.295 1.00 15.00 H new ATOM 0 HG3 PRO A 23 11.040 -5.765 7.393 1.00 15.00 H new ATOM 0 HD2 PRO A 23 8.797 -4.444 6.715 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.851 -6.192 6.607 1.00 15.00 H new ATOM 204 N ASN A 24 8.132 -3.837 10.612 1.00 15.00 N ATOM 205 CA ASN A 24 7.927 -2.891 11.702 1.00 15.00 C ATOM 206 C ASN A 24 6.523 -3.067 12.260 1.00 15.00 C ATOM 207 O ASN A 24 6.176 -2.523 13.308 1.00 15.00 O ATOM 208 CB ASN A 24 8.151 -1.442 11.237 1.00 15.00 C ATOM 209 CG ASN A 24 7.093 -0.944 10.265 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.483 -1.723 9.533 1.00 15.00 O ATOM 211 ND2 ASN A 24 6.884 0.363 10.235 1.00 15.00 N ATOM 0 H ASN A 24 8.019 -3.437 9.681 1.00 15.00 H new ATOM 0 HA ASN A 24 8.657 -3.094 12.485 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.168 -0.788 12.109 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.130 -1.368 10.764 1.00 15.00 H new ATOM 0 HD21 ASN A 24 6.198 0.755 9.590 1.00 15.00 H new ATOM 0 HD22 ASN A 24 7.409 0.978 10.857 1.00 15.00 H new ATOM 218 N GLY A 25 5.726 -3.835 11.529 1.00 15.00 N ATOM 219 CA GLY A 25 4.368 -4.103 11.915 1.00 15.00 C ATOM 220 C GLY A 25 3.414 -3.031 11.444 1.00 15.00 C ATOM 221 O GLY A 25 2.494 -2.646 12.162 1.00 15.00 O ATOM 0 H GLY A 25 6.011 -4.283 10.658 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.060 -5.065 11.506 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.311 -4.185 13.000 1.00 15.00 H new ATOM 225 N ARG A 26 3.638 -2.541 10.235 1.00 15.00 N ATOM 226 CA ARG A 26 2.739 -1.579 9.618 1.00 15.00 C ATOM 227 C ARG A 26 2.321 -2.064 8.241 1.00 15.00 C ATOM 228 O ARG A 26 3.161 -2.474 7.448 1.00 15.00 O ATOM 229 CB ARG A 26 3.404 -0.204 9.507 1.00 15.00 C ATOM 230 CG ARG A 26 3.561 0.493 10.845 1.00 15.00 C ATOM 231 CD ARG A 26 2.209 0.751 11.489 1.00 15.00 C ATOM 232 NE ARG A 26 2.335 1.295 12.836 1.00 15.00 N ATOM 233 CZ ARG A 26 1.434 2.100 13.396 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.360 2.478 12.710 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.612 2.529 14.638 1.00 15.00 N ATOM 0 H ARG A 26 4.440 -2.796 9.659 1.00 15.00 H new ATOM 0 HA ARG A 26 1.855 -1.485 10.249 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.385 -0.318 9.047 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.812 0.426 8.843 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.172 -0.119 11.508 1.00 15.00 H new ATOM 0 HG3 ARG A 26 4.088 1.437 10.707 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.640 1.445 10.870 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.643 -0.180 11.526 1.00 15.00 H new ATOM 0 HE ARG A 26 3.160 1.045 13.380 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.225 2.151 11.753 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.329 3.095 13.140 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.438 2.242 15.163 1.00 15.00 H new ATOM 0 HH22 ARG A 26 0.923 3.146 15.068 1.00 15.00 H new ATOM 249 N PRO A 27 1.022 -1.991 7.923 1.00 15.00 N ATOM 250 CA PRO A 27 0.522 -2.384 6.619 1.00 15.00 C ATOM 251 C PRO A 27 0.550 -1.223 5.644 1.00 15.00 C ATOM 252 O PRO A 27 -0.200 -0.253 5.763 1.00 15.00 O ATOM 253 CB PRO A 27 -0.930 -2.778 6.900 1.00 15.00 C ATOM 254 CG PRO A 27 -1.333 -1.943 8.073 1.00 15.00 C ATOM 255 CD PRO A 27 -0.067 -1.613 8.831 1.00 15.00 C ATOM 0 HA PRO A 27 1.119 -3.178 6.171 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.567 -2.582 6.037 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.015 -3.841 7.124 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.835 -1.033 7.745 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.035 -2.483 8.709 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.022 -0.554 9.084 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.011 -2.167 9.768 1.00 15.00 H new ATOM 263 N PHE A 28 1.488 -1.310 4.724 1.00 15.00 N ATOM 264 CA PHE A 28 1.629 -0.333 3.674 1.00 15.00 C ATOM 265 C PHE A 28 0.946 -0.856 2.424 1.00 15.00 C ATOM 266 O PHE A 28 1.238 -1.959 1.948 1.00 15.00 O ATOM 267 CB PHE A 28 3.116 0.017 3.429 1.00 15.00 C ATOM 268 CG PHE A 28 4.029 -1.144 3.089 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.095 -2.267 3.900 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.836 -1.104 1.958 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.936 -3.319 3.595 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.681 -2.157 1.653 1.00 15.00 C ATOM 273 CZ PHE A 28 5.729 -3.262 2.471 1.00 15.00 C ATOM 0 H PHE A 28 2.174 -2.064 4.687 1.00 15.00 H new ATOM 0 HA PHE A 28 1.146 0.598 3.970 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.168 0.743 2.618 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.504 0.508 4.321 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.478 -2.320 4.785 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.803 -0.241 1.309 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.972 -4.186 4.238 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.303 -2.111 0.772 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.388 -4.084 2.232 1.00 15.00 H new ATOM 283 N PHE A 29 0.021 -0.067 1.916 1.00 15.00 N ATOM 284 CA PHE A 29 -0.800 -0.476 0.799 1.00 15.00 C ATOM 285 C PHE A 29 -0.126 -0.081 -0.494 1.00 15.00 C ATOM 286 O PHE A 29 0.123 1.101 -0.753 1.00 15.00 O ATOM 287 CB PHE A 29 -2.193 0.158 0.875 1.00 15.00 C ATOM 288 CG PHE A 29 -2.935 -0.133 2.150 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.532 0.418 3.358 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.035 -0.968 2.136 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.216 0.138 4.524 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.721 -1.253 3.299 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.311 -0.701 4.493 1.00 15.00 C ATOM 0 H PHE A 29 -0.181 0.870 2.265 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.919 -1.559 0.837 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.095 1.238 0.764 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.788 -0.197 0.033 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.674 1.073 3.386 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.362 -1.403 1.203 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.895 0.575 5.458 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.579 -1.908 3.273 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.846 -0.925 5.404 1.00 15.00 H new ATOM 303 N ILE A 30 0.187 -1.077 -1.295 1.00 15.00 N ATOM 304 CA ILE A 30 0.883 -0.847 -2.537 1.00 15.00 C ATOM 305 C ILE A 30 -0.061 -0.969 -3.711 1.00 15.00 C ATOM 306 O ILE A 30 -0.870 -1.891 -3.782 1.00 15.00 O ATOM 307 CB ILE A 30 2.037 -1.843 -2.754 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.864 -1.994 -1.487 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.925 -1.362 -3.896 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.872 -3.118 -1.546 1.00 15.00 C ATOM 0 H ILE A 30 -0.031 -2.055 -1.105 1.00 15.00 H new ATOM 0 HA ILE A 30 1.290 0.162 -2.473 1.00 15.00 H new ATOM 0 HB ILE A 30 1.613 -2.815 -3.007 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.388 -1.058 -1.293 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.193 -2.164 -0.645 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.740 -2.070 -4.046 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.335 -1.289 -4.810 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.335 -0.383 -3.650 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.423 -3.162 -0.606 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.354 -4.063 -1.708 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.568 -2.940 -2.366 1.00 15.00 H new ATOM 322 N ASP A 31 0.069 -0.048 -4.630 1.00 15.00 N ATOM 323 CA ASP A 31 -0.621 -0.123 -5.899 1.00 15.00 C ATOM 324 C ASP A 31 0.252 -0.870 -6.882 1.00 15.00 C ATOM 325 O ASP A 31 1.364 -0.434 -7.200 1.00 15.00 O ATOM 326 CB ASP A 31 -0.961 1.263 -6.439 1.00 15.00 C ATOM 327 CG ASP A 31 -1.175 1.255 -7.942 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.053 0.505 -8.419 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.438 1.975 -8.651 1.00 15.00 O ATOM 0 H ASP A 31 0.657 0.779 -4.523 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.564 -0.651 -5.755 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.861 1.632 -5.947 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.156 1.955 -6.192 1.00 15.00 H new ATOM 334 N HIS A 32 -0.246 -2.012 -7.315 1.00 15.00 N ATOM 335 CA HIS A 32 0.491 -2.907 -8.187 1.00 15.00 C ATOM 336 C HIS A 32 -0.018 -2.805 -9.623 1.00 15.00 C ATOM 337 O HIS A 32 0.427 -3.544 -10.500 1.00 15.00 O ATOM 338 CB HIS A 32 0.362 -4.350 -7.673 1.00 15.00 C ATOM 339 CG HIS A 32 1.091 -4.621 -6.378 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.904 -5.720 -6.171 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.096 -3.945 -5.202 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.359 -5.700 -4.925 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.884 -4.639 -4.324 1.00 15.00 N ATOM 0 H HIS A 32 -1.178 -2.347 -7.071 1.00 15.00 H new ATOM 0 HA HIS A 32 1.542 -2.617 -8.181 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.695 -4.580 -7.536 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.740 -5.030 -8.437 1.00 15.00 H new ATOM 0 HD1 HIS A 32 2.120 -6.434 -6.867 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.572 -3.024 -4.995 1.00 15.00 H new ATOM 0 HE1 HIS A 32 3.012 -6.436 -4.481 1.00 15.00 H new ATOM 352 N ASN A 33 -0.944 -1.876 -9.861 1.00 15.00 N ATOM 353 CA ASN A 33 -1.492 -1.674 -11.203 1.00 15.00 C ATOM 354 C ASN A 33 -0.574 -0.763 -11.994 1.00 15.00 C ATOM 355 O ASN A 33 -0.503 -0.828 -13.220 1.00 15.00 O ATOM 356 CB ASN A 33 -2.887 -1.039 -11.157 1.00 15.00 C ATOM 357 CG ASN A 33 -3.840 -1.758 -10.232 1.00 15.00 C ATOM 358 OD1 ASN A 33 -4.549 -2.679 -10.638 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.875 -1.329 -8.982 1.00 15.00 N ATOM 0 H ASN A 33 -1.328 -1.256 -9.148 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.570 -2.652 -11.677 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.796 -0.001 -10.838 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -3.307 -1.028 -12.163 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.508 -1.765 -8.311 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.269 -0.562 -8.689 1.00 15.00 H new ATOM 366 N THR A 34 0.089 0.125 -11.277 1.00 15.00 N ATOM 367 CA THR A 34 1.026 1.052 -11.873 1.00 15.00 C ATOM 368 C THR A 34 2.255 1.177 -10.980 1.00 15.00 C ATOM 369 O THR A 34 3.320 0.655 -11.317 1.00 15.00 O ATOM 370 CB THR A 34 0.363 2.428 -12.090 1.00 15.00 C ATOM 371 OG1 THR A 34 -0.803 2.275 -12.909 1.00 15.00 O ATOM 372 CG2 THR A 34 1.318 3.409 -12.747 1.00 15.00 C ATOM 0 H THR A 34 -0.008 0.222 -10.266 1.00 15.00 H new ATOM 0 HA THR A 34 1.334 0.673 -12.847 1.00 15.00 H new ATOM 0 HB THR A 34 0.086 2.827 -11.114 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.224 3.149 -13.045 1.00 15.00 H new ATOM 0 HG21 THR A 34 0.817 4.367 -12.885 1.00 15.00 H new ATOM 0 HG22 THR A 34 2.194 3.545 -12.112 1.00 15.00 H new ATOM 0 HG23 THR A 34 1.629 3.020 -13.716 1.00 15.00 H new ATOM 380 N LYS A 35 2.070 1.847 -9.836 1.00 15.00 N ATOM 381 CA LYS A 35 3.079 1.971 -8.780 1.00 15.00 C ATOM 382 C LYS A 35 2.742 3.144 -7.864 1.00 15.00 C ATOM 383 O LYS A 35 2.897 4.314 -8.214 1.00 15.00 O ATOM 384 CB LYS A 35 4.510 2.119 -9.301 1.00 15.00 C ATOM 385 CG LYS A 35 4.772 3.367 -10.121 1.00 15.00 C ATOM 386 CD LYS A 35 6.258 3.558 -10.281 1.00 15.00 C ATOM 387 CE LYS A 35 6.844 2.530 -11.235 1.00 15.00 C ATOM 388 NZ LYS A 35 8.302 2.716 -11.442 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.197 2.327 -9.615 1.00 15.00 H new ATOM 0 HA LYS A 35 3.048 1.033 -8.226 1.00 15.00 H new ATOM 0 HB2 LYS A 35 5.192 2.112 -8.451 1.00 15.00 H new ATOM 0 HB3 LYS A 35 4.750 1.247 -9.909 1.00 15.00 H new ATOM 0 HG2 LYS A 35 4.298 3.279 -11.099 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.333 4.236 -9.631 1.00 15.00 H new ATOM 0 HD2 LYS A 35 6.460 4.562 -10.655 1.00 15.00 H new ATOM 0 HD3 LYS A 35 6.745 3.475 -9.309 1.00 15.00 H new ATOM 0 HE2 LYS A 35 6.660 1.529 -10.844 1.00 15.00 H new ATOM 0 HE3 LYS A 35 6.332 2.596 -12.195 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 8.654 1.992 -12.100 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 8.478 3.660 -11.840 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 8.796 2.627 -10.531 1.00 15.00 H new ATOM 402 N THR A 36 2.230 2.804 -6.710 1.00 15.00 N ATOM 403 CA THR A 36 1.819 3.786 -5.710 1.00 15.00 C ATOM 404 C THR A 36 1.970 3.192 -4.321 1.00 15.00 C ATOM 405 O THR A 36 1.910 1.981 -4.158 1.00 15.00 O ATOM 406 CB THR A 36 0.366 4.266 -5.888 1.00 15.00 C ATOM 407 OG1 THR A 36 0.014 4.326 -7.281 1.00 15.00 O ATOM 408 CG2 THR A 36 0.176 5.645 -5.270 1.00 15.00 C ATOM 0 H THR A 36 2.081 1.836 -6.425 1.00 15.00 H new ATOM 0 HA THR A 36 2.467 4.653 -5.842 1.00 15.00 H new ATOM 0 HB THR A 36 -0.281 3.549 -5.383 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.028 3.423 -7.661 1.00 15.00 H new ATOM 0 HG21 THR A 36 -0.857 5.966 -5.407 1.00 15.00 H new ATOM 0 HG22 THR A 36 0.405 5.601 -4.205 1.00 15.00 H new ATOM 0 HG23 THR A 36 0.844 6.356 -5.755 1.00 15.00 H new ATOM 416 N THR A 37 2.221 4.020 -3.336 1.00 15.00 N ATOM 417 CA THR A 37 2.352 3.539 -1.970 1.00 15.00 C ATOM 418 C THR A 37 1.717 4.500 -0.971 1.00 15.00 C ATOM 419 O THR A 37 1.920 5.711 -1.037 1.00 15.00 O ATOM 420 CB THR A 37 3.823 3.285 -1.607 1.00 15.00 C ATOM 421 OG1 THR A 37 4.673 4.227 -2.276 1.00 15.00 O ATOM 422 CG2 THR A 37 4.227 1.867 -1.974 1.00 15.00 C ATOM 0 H THR A 37 2.339 5.027 -3.447 1.00 15.00 H new ATOM 0 HA THR A 37 1.815 2.592 -1.913 1.00 15.00 H new ATOM 0 HB THR A 37 3.936 3.412 -0.530 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.554 4.235 -1.847 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.272 1.706 -1.709 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.602 1.158 -1.431 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.097 1.718 -3.046 1.00 15.00 H new ATOM 430 N THR A 38 0.926 3.950 -0.059 1.00 15.00 N ATOM 431 CA THR A 38 0.242 4.743 0.949 1.00 15.00 C ATOM 432 C THR A 38 0.044 3.926 2.225 1.00 15.00 C ATOM 433 O THR A 38 -0.050 2.705 2.168 1.00 15.00 O ATOM 434 CB THR A 38 -1.124 5.243 0.421 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.765 6.062 1.401 1.00 15.00 O ATOM 436 CG2 THR A 38 -2.031 4.078 0.048 1.00 15.00 C ATOM 0 H THR A 38 0.742 2.948 0.001 1.00 15.00 H new ATOM 0 HA THR A 38 0.862 5.610 1.178 1.00 15.00 H new ATOM 0 HB THR A 38 -0.939 5.834 -0.476 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.700 6.207 1.145 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.983 4.461 -0.319 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.555 3.481 -0.730 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.205 3.456 0.926 1.00 15.00 H new ATOM 444 N TRP A 39 0.018 4.588 3.375 1.00 15.00 N ATOM 445 CA TRP A 39 -0.216 3.893 4.640 1.00 15.00 C ATOM 446 C TRP A 39 -1.692 3.898 4.978 1.00 15.00 C ATOM 447 O TRP A 39 -2.132 3.210 5.899 1.00 15.00 O ATOM 448 CB TRP A 39 0.523 4.556 5.799 1.00 15.00 C ATOM 449 CG TRP A 39 1.979 4.756 5.571 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.573 5.893 5.128 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.023 3.804 5.792 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.933 5.712 5.053 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.235 4.435 5.460 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.051 2.479 6.239 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.464 3.786 5.563 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.270 1.837 6.342 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.462 2.490 6.006 1.00 15.00 C ATOM 0 H TRP A 39 0.154 5.595 3.461 1.00 15.00 H new ATOM 0 HA TRP A 39 0.152 2.875 4.509 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.064 5.524 5.999 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.389 3.948 6.694 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.054 6.805 4.872 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.608 6.412 4.745 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.136 1.967 6.499 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.385 4.287 5.303 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.304 0.814 6.687 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.399 1.961 6.098 1.00 15.00 H new ATOM 468 N GLU A 40 -2.448 4.707 4.257 1.00 15.00 N ATOM 469 CA GLU A 40 -3.839 4.916 4.586 1.00 15.00 C ATOM 470 C GLU A 40 -4.734 4.063 3.702 1.00 15.00 C ATOM 471 O GLU A 40 -4.320 3.606 2.635 1.00 15.00 O ATOM 472 CB GLU A 40 -4.179 6.415 4.521 1.00 15.00 C ATOM 473 CG GLU A 40 -3.943 7.101 3.178 1.00 15.00 C ATOM 474 CD GLU A 40 -4.917 6.703 2.087 1.00 15.00 C ATOM 475 OE1 GLU A 40 -6.138 6.871 2.283 1.00 15.00 O ATOM 476 OE2 GLU A 40 -4.455 6.265 1.014 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.120 5.227 3.443 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.023 4.593 5.611 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.228 6.541 4.790 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.591 6.933 5.279 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.999 8.180 3.321 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.930 6.876 2.843 1.00 15.00 H new ATOM 483 N ASP A 41 -5.954 3.847 4.155 1.00 15.00 N ATOM 484 CA ASP A 41 -6.845 2.897 3.511 1.00 15.00 C ATOM 485 C ASP A 41 -7.712 3.573 2.459 1.00 15.00 C ATOM 486 O ASP A 41 -8.441 4.523 2.756 1.00 15.00 O ATOM 487 CB ASP A 41 -7.748 2.211 4.540 1.00 15.00 C ATOM 488 CG ASP A 41 -6.994 1.378 5.553 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.417 1.951 6.498 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.022 0.136 5.431 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.353 4.317 4.968 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.218 2.150 3.024 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.326 2.971 5.066 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.461 1.573 4.017 1.00 15.00 H new ATOM 495 N PRO A 42 -7.682 3.051 1.219 1.00 15.00 N ATOM 496 CA PRO A 42 -8.524 3.536 0.117 1.00 15.00 C ATOM 497 C PRO A 42 -10.018 3.388 0.419 1.00 15.00 C ATOM 498 O PRO A 42 -10.860 3.882 -0.324 1.00 15.00 O ATOM 499 CB PRO A 42 -8.130 2.650 -1.074 1.00 15.00 C ATOM 500 CG PRO A 42 -7.476 1.457 -0.465 1.00 15.00 C ATOM 501 CD PRO A 42 -6.805 1.951 0.785 1.00 15.00 C ATOM 0 HA PRO A 42 -8.369 4.600 -0.065 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -9.003 2.365 -1.661 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.450 3.172 -1.747 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.209 0.684 -0.236 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.751 1.016 -1.150 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.734 1.169 1.541 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.790 2.297 0.589 1.00 15.00 H new ATOM 509 N ARG A 43 -10.331 2.677 1.505 1.00 15.00 N ATOM 510 CA ARG A 43 -11.718 2.421 1.907 1.00 15.00 C ATOM 511 C ARG A 43 -12.451 3.726 2.194 1.00 15.00 C ATOM 512 O ARG A 43 -13.676 3.794 2.115 1.00 15.00 O ATOM 513 CB ARG A 43 -11.767 1.546 3.167 1.00 15.00 C ATOM 514 CG ARG A 43 -10.669 0.501 3.245 1.00 15.00 C ATOM 515 CD ARG A 43 -10.719 -0.249 4.566 1.00 15.00 C ATOM 516 NE ARG A 43 -9.457 -0.927 4.850 1.00 15.00 N ATOM 517 CZ ARG A 43 -9.351 -2.114 5.441 1.00 15.00 C ATOM 518 NH1 ARG A 43 -10.434 -2.770 5.837 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -8.150 -2.626 5.661 1.00 15.00 N ATOM 0 H ARG A 43 -9.636 2.265 2.127 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.205 1.903 1.081 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.703 2.189 4.045 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.734 1.044 3.209 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -10.774 -0.203 2.420 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -9.697 0.981 3.133 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -10.947 0.448 5.372 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -11.527 -0.980 4.539 1.00 15.00 H new ATOM 0 HE ARG A 43 -8.595 -0.456 4.575 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -11.358 -2.365 5.689 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -10.342 -3.680 6.289 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -7.316 -2.111 5.378 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -8.058 -3.536 6.114 1.00 15.00 H new ATOM 533 N LEU A 44 -11.693 4.748 2.567 1.00 15.00 N ATOM 534 CA LEU A 44 -12.264 6.044 2.910 1.00 15.00 C ATOM 535 C LEU A 44 -12.592 6.845 1.662 1.00 15.00 C ATOM 536 O LEU A 44 -13.243 7.889 1.718 1.00 15.00 O ATOM 537 CB LEU A 44 -11.312 6.828 3.816 1.00 15.00 C ATOM 538 CG LEU A 44 -10.872 6.103 5.093 1.00 15.00 C ATOM 539 CD1 LEU A 44 -9.886 6.956 5.877 1.00 15.00 C ATOM 540 CD2 LEU A 44 -12.076 5.753 5.956 1.00 15.00 C ATOM 0 H LEU A 44 -10.677 4.704 2.640 1.00 15.00 H new ATOM 0 HA LEU A 44 -13.194 5.869 3.452 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -10.423 7.088 3.242 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -11.794 7.764 4.098 1.00 15.00 H new ATOM 0 HG LEU A 44 -10.376 5.176 4.805 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -9.584 6.426 6.780 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -9.008 7.155 5.263 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -10.358 7.899 6.151 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -11.741 5.239 6.857 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -12.602 6.666 6.234 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -12.748 5.103 5.396 1.00 15.00 H new ATOM 552 N LYS A 45 -12.128 6.342 0.548 1.00 15.00 N ATOM 553 CA LYS A 45 -12.232 7.036 -0.722 1.00 15.00 C ATOM 554 C LYS A 45 -13.092 6.238 -1.693 1.00 15.00 C ATOM 555 O LYS A 45 -14.250 6.637 -1.928 1.00 15.00 O ATOM 556 CB LYS A 45 -10.831 7.268 -1.295 1.00 15.00 C ATOM 557 CG LYS A 45 -9.961 8.142 -0.406 1.00 15.00 C ATOM 558 CD LYS A 45 -8.521 8.186 -0.886 1.00 15.00 C ATOM 559 CE LYS A 45 -7.686 9.144 -0.049 1.00 15.00 C ATOM 560 NZ LYS A 45 -7.665 8.774 1.391 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.664 5.436 0.489 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.711 8.003 -0.567 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.340 6.306 -1.440 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -10.919 7.733 -2.277 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -10.367 9.153 -0.383 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.991 7.763 0.616 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -8.089 7.186 -0.837 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -8.493 8.495 -1.931 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -6.665 9.160 -0.431 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -8.082 10.154 -0.155 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -6.979 9.373 1.893 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -8.611 8.915 1.799 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -7.391 7.776 1.489 1.00 15.00 H new ATOM 575 N GLN B 112 7.226 9.414 6.662 1.00 15.00 N ATOM 576 CA GLN B 112 7.279 7.955 6.429 1.00 15.00 C ATOM 577 C GLN B 112 6.919 7.624 4.980 1.00 15.00 C ATOM 578 O GLN B 112 5.781 7.808 4.545 1.00 15.00 O ATOM 579 CB GLN B 112 6.354 7.198 7.404 1.00 15.00 C ATOM 580 CG GLN B 112 4.908 7.678 7.418 1.00 15.00 C ATOM 581 CD GLN B 112 4.645 8.768 8.439 1.00 15.00 C ATOM 582 OE1 GLN B 112 5.533 9.547 8.787 1.00 15.00 O ATOM 583 NE2 GLN B 112 3.417 8.828 8.923 1.00 15.00 N ATOM 0 HA GLN B 112 8.302 7.627 6.614 1.00 15.00 H new ATOM 0 HB2 GLN B 112 6.368 6.139 7.147 1.00 15.00 H new ATOM 0 HB3 GLN B 112 6.761 7.287 8.411 1.00 15.00 H new ATOM 0 HG2 GLN B 112 4.646 8.048 6.427 1.00 15.00 H new ATOM 0 HG3 GLN B 112 4.254 6.831 7.625 1.00 15.00 H new ATOM 0 HE21 GLN B 112 2.711 8.163 8.607 1.00 15.00 H new ATOM 0 HE22 GLN B 112 3.175 9.540 9.612 1.00 15.00 H new ATOM 592 N ILE B 113 7.900 7.145 4.227 1.00 15.00 N ATOM 593 CA ILE B 113 7.686 6.783 2.831 1.00 15.00 C ATOM 594 C ILE B 113 7.429 5.281 2.706 1.00 15.00 C ATOM 595 O ILE B 113 8.282 4.479 3.088 1.00 15.00 O ATOM 596 CB ILE B 113 8.898 7.168 1.952 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.134 8.681 2.013 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.679 6.718 0.511 1.00 15.00 C ATOM 599 CD1 ILE B 113 10.328 9.143 1.208 1.00 15.00 C ATOM 0 H ILE B 113 8.853 6.998 4.559 1.00 15.00 H new ATOM 0 HA ILE B 113 6.815 7.337 2.480 1.00 15.00 H new ATOM 0 HB ILE B 113 9.783 6.661 2.337 1.00 15.00 H new ATOM 0 HG12 ILE B 113 8.243 9.194 1.651 1.00 15.00 H new ATOM 0 HG13 ILE B 113 9.272 8.977 3.053 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.542 6.998 -0.093 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.552 5.636 0.483 1.00 15.00 H new ATOM 0 HG23 ILE B 113 7.786 7.199 0.111 1.00 15.00 H new ATOM 0 HD11 ILE B 113 10.432 10.224 1.299 1.00 15.00 H new ATOM 0 HD12 ILE B 113 11.229 8.659 1.584 1.00 15.00 H new ATOM 0 HD13 ILE B 113 10.184 8.879 0.160 1.00 15.00 H new ATOM 611 N PRO B 114 6.248 4.872 2.199 1.00 15.00 N ATOM 612 CA PRO B 114 5.941 3.456 1.985 1.00 15.00 C ATOM 613 C PRO B 114 6.739 2.862 0.819 1.00 15.00 C ATOM 614 O PRO B 114 6.689 3.379 -0.299 1.00 15.00 O ATOM 615 CB PRO B 114 4.442 3.427 1.656 1.00 15.00 C ATOM 616 CG PRO B 114 3.936 4.819 1.836 1.00 15.00 C ATOM 617 CD PRO B 114 5.123 5.738 1.807 1.00 15.00 C ATOM 0 HA PRO B 114 6.202 2.863 2.862 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.277 3.084 0.635 1.00 15.00 H new ATOM 0 HB3 PRO B 114 3.915 2.736 2.313 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.232 5.077 1.044 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.401 4.913 2.781 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.274 6.165 0.816 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.000 6.572 2.498 1.00 15.00 H new ATOM 625 N PRO B 115 7.518 1.799 1.076 1.00 15.00 N ATOM 626 CA PRO B 115 8.218 1.046 0.020 1.00 15.00 C ATOM 627 C PRO B 115 7.257 0.379 -0.963 1.00 15.00 C ATOM 628 O PRO B 115 6.344 -0.327 -0.547 1.00 15.00 O ATOM 629 CB PRO B 115 8.969 -0.043 0.794 1.00 15.00 C ATOM 630 CG PRO B 115 9.060 0.459 2.191 1.00 15.00 C ATOM 631 CD PRO B 115 7.817 1.265 2.417 1.00 15.00 C ATOM 0 HA PRO B 115 8.851 1.702 -0.577 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.437 -0.993 0.752 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.960 -0.213 0.372 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.125 -0.367 2.900 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.952 1.069 2.330 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.001 0.650 2.797 1.00 15.00 H new ATOM 0 HD3 PRO B 115 7.980 2.063 3.142 1.00 15.00 H new ATOM 639 N PRO B 116 7.408 0.631 -2.274 1.00 15.00 N ATOM 640 CA PRO B 116 6.756 -0.077 -3.312 1.00 15.00 C ATOM 641 C PRO B 116 6.836 -1.538 -3.208 1.00 15.00 C ATOM 642 O PRO B 116 7.467 -2.177 -2.364 1.00 15.00 O ATOM 643 CB PRO B 116 7.498 0.334 -4.602 1.00 15.00 C ATOM 644 CG PRO B 116 8.661 1.068 -4.104 1.00 15.00 C ATOM 645 CD PRO B 116 8.115 1.698 -2.893 1.00 15.00 C ATOM 0 HA PRO B 116 5.694 0.168 -3.279 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.793 -0.535 -5.190 1.00 15.00 H new ATOM 0 HB3 PRO B 116 6.874 0.957 -5.243 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.498 0.407 -3.880 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.020 1.804 -4.823 1.00 15.00 H new ATOM 0 HD2 PRO B 116 8.904 2.088 -2.249 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.457 2.533 -3.133 1.00 15.00 H new ATOM 653 N TYR B 117 6.224 -1.985 -4.193 1.00 15.00 N ATOM 654 CA TYR B 117 6.055 -3.400 -4.462 1.00 15.00 C ATOM 655 C TYR B 117 7.379 -3.999 -4.934 1.00 15.00 C ATOM 656 O TYR B 117 8.013 -3.482 -5.858 1.00 15.00 O ATOM 657 CB TYR B 117 4.941 -3.640 -5.494 1.00 15.00 C ATOM 658 CG TYR B 117 5.295 -3.309 -6.929 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.245 -2.004 -7.405 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.672 -4.315 -7.809 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.562 -1.714 -8.719 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.991 -4.034 -9.123 1.00 15.00 C ATOM 663 CZ TYR B 117 5.934 -2.731 -9.575 1.00 15.00 C ATOM 664 OH TYR B 117 6.254 -2.450 -10.883 1.00 15.00 O ATOM 0 H TYR B 117 5.790 -1.385 -4.894 1.00 15.00 H new ATOM 0 HA TYR B 117 5.755 -3.896 -3.539 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.644 -4.688 -5.444 1.00 15.00 H new ATOM 0 HB3 TYR B 117 4.072 -3.048 -5.208 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.954 -1.205 -6.739 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.717 -5.336 -7.459 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.519 -0.695 -9.075 1.00 15.00 H new ATOM 0 HE2 TYR B 117 6.283 -4.829 -9.793 1.00 15.00 H new ATOM 0 HH TYR B 117 6.494 -3.279 -11.346 1.00 15.00 H new ATOM 674 N VAL B 118 7.805 -5.066 -4.285 1.00 15.00 N ATOM 675 CA VAL B 118 9.015 -5.759 -4.683 1.00 15.00 C ATOM 676 C VAL B 118 8.631 -7.098 -5.308 1.00 15.00 C ATOM 677 O VAL B 118 9.477 -7.854 -5.791 1.00 15.00 O ATOM 678 CB VAL B 118 9.968 -5.966 -3.478 1.00 15.00 C ATOM 679 CG1 VAL B 118 9.391 -6.957 -2.480 1.00 15.00 C ATOM 680 CG2 VAL B 118 11.351 -6.402 -3.941 1.00 15.00 C ATOM 0 H VAL B 118 7.330 -5.472 -3.479 1.00 15.00 H new ATOM 0 HA VAL B 118 9.551 -5.153 -5.414 1.00 15.00 H new ATOM 0 HB VAL B 118 10.070 -5.006 -2.971 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.084 -7.080 -1.647 1.00 15.00 H new ATOM 0 HG12 VAL B 118 8.437 -6.584 -2.107 1.00 15.00 H new ATOM 0 HG13 VAL B 118 9.238 -7.919 -2.969 1.00 15.00 H new ATOM 0 HG21 VAL B 118 11.998 -6.540 -3.075 1.00 15.00 H new ATOM 0 HG22 VAL B 118 11.272 -7.342 -4.488 1.00 15.00 H new ATOM 0 HG23 VAL B 118 11.774 -5.637 -4.592 1.00 15.00 H new ATOM 690 N GLU B 119 7.332 -7.368 -5.285 1.00 15.00 N ATOM 691 CA GLU B 119 6.771 -8.568 -5.882 1.00 15.00 C ATOM 692 C GLU B 119 6.617 -8.384 -7.389 1.00 15.00 C ATOM 693 O GLU B 119 5.781 -7.597 -7.841 1.00 15.00 O ATOM 694 CB GLU B 119 5.400 -8.886 -5.269 1.00 15.00 C ATOM 695 CG GLU B 119 5.367 -8.873 -3.745 1.00 15.00 C ATOM 696 CD GLU B 119 5.086 -7.495 -3.167 1.00 15.00 C ATOM 697 OE1 GLU B 119 6.041 -6.710 -2.980 1.00 15.00 O ATOM 698 OE2 GLU B 119 3.912 -7.192 -2.887 1.00 15.00 O1- ATOM 0 H GLU B 119 6.639 -6.759 -4.851 1.00 15.00 H new ATOM 0 HA GLU B 119 7.452 -9.396 -5.683 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.674 -8.163 -5.641 1.00 15.00 H new ATOM 0 HB3 GLU B 119 5.080 -9.868 -5.618 1.00 15.00 H new ATOM 0 HG2 GLU B 119 4.603 -9.569 -3.398 1.00 15.00 H new ATOM 0 HG3 GLU B 119 6.323 -9.233 -3.364 1.00 15.00 H new