USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 473 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 55 GLN : amide:sc= 0 X(o=0.033,f=0.033) USER MOD Set 1.2: A 61 SER OG : rot 96:sc= 0.0327 USER MOD Single : A 1 GLY N :NH3+ -105:sc= 0.0717 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.484 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= 0.655 (180deg=0.213) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -138:sc= -0.526 (180deg=-2!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -3.04 X(o=-3,f=-3.3) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc=-0.000104 USER MOD Single : A 56 GLN : amide:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.217 K(o=-0.22,f=-2.2!) USER MOD Single : A 58 ASN :FLIP amide:sc= -3.72! C(o=-4.9!,f=-3.7!) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 ASN : amide:sc= -0.53 K(o=-0.53,f=-1.9!) USER MOD Single : A 64 LYS NZ :NH3+ -161:sc= 0.0121 (180deg=-0.541) USER MOD Single : A 66 SER OG : rot 180:sc= -0.638! USER MOD Single : A 68 SER OG : rot 134:sc= -3.1! USER MOD Single : A 71 SER OG : rot 180:sc= 0.0015 USER MOD Single : A 72 SER OG : rot 180:sc= -0.342 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.298 -3.826 28.647 1.00 0.00 N ATOM 2 CA GLY A 1 -13.698 -3.352 27.335 1.00 0.00 C ATOM 3 C GLY A 1 -15.192 -3.118 27.234 1.00 0.00 C ATOM 4 O GLY A 1 -15.965 -3.637 28.040 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.840 -3.053 29.171 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.137 -4.149 29.170 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.630 -4.616 28.542 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.172 -2.424 27.111 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.395 -4.079 26.582 1.00 0.00 H new ATOM 8 N SER A 2 -15.601 -2.333 26.243 1.00 0.00 N ATOM 9 CA SER A 2 -17.013 -2.026 26.043 1.00 0.00 C ATOM 10 C SER A 2 -17.375 -2.078 24.561 1.00 0.00 C ATOM 11 O SER A 2 -16.522 -2.331 23.711 1.00 0.00 O ATOM 12 CB SER A 2 -17.342 -0.645 26.612 1.00 0.00 C ATOM 13 OG SER A 2 -16.691 -0.436 27.853 1.00 0.00 O ATOM 0 H SER A 2 -14.975 -1.898 25.566 1.00 0.00 H new ATOM 0 HA SER A 2 -17.601 -2.777 26.570 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.037 0.125 25.904 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.420 -0.550 26.743 1.00 0.00 H new ATOM 0 HG SER A 2 -16.916 0.454 28.195 1.00 0.00 H new ATOM 19 N SER A 3 -18.647 -1.837 24.261 1.00 0.00 N ATOM 20 CA SER A 3 -19.125 -1.859 22.884 1.00 0.00 C ATOM 21 C SER A 3 -18.407 -0.809 22.042 1.00 0.00 C ATOM 22 O SER A 3 -17.684 0.036 22.568 1.00 0.00 O ATOM 23 CB SER A 3 -20.635 -1.617 22.842 1.00 0.00 C ATOM 24 OG SER A 3 -21.350 -2.833 22.973 1.00 0.00 O ATOM 0 H SER A 3 -19.365 -1.624 24.953 1.00 0.00 H new ATOM 0 HA SER A 3 -18.910 -2.843 22.467 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.920 -0.936 23.644 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.903 -1.133 21.903 1.00 0.00 H new ATOM 0 HG SER A 3 -22.313 -2.651 22.945 1.00 0.00 H new ATOM 30 N GLY A 4 -18.611 -0.870 20.730 1.00 0.00 N ATOM 31 CA GLY A 4 -17.976 0.080 19.835 1.00 0.00 C ATOM 32 C GLY A 4 -18.952 0.686 18.846 1.00 0.00 C ATOM 33 O GLY A 4 -20.153 0.753 19.110 1.00 0.00 O ATOM 0 H GLY A 4 -19.205 -1.560 20.271 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.516 0.876 20.421 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.174 -0.419 19.290 1.00 0.00 H new ATOM 37 N SER A 5 -18.436 1.129 17.704 1.00 0.00 N ATOM 38 CA SER A 5 -19.270 1.738 16.674 1.00 0.00 C ATOM 39 C SER A 5 -19.981 0.669 15.850 1.00 0.00 C ATOM 40 O SER A 5 -19.480 -0.443 15.690 1.00 0.00 O ATOM 41 CB SER A 5 -18.421 2.623 15.759 1.00 0.00 C ATOM 42 OG SER A 5 -17.940 3.761 16.453 1.00 0.00 O ATOM 0 H SER A 5 -17.445 1.078 17.469 1.00 0.00 H new ATOM 0 HA SER A 5 -20.023 2.353 17.166 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.580 2.048 15.370 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.015 2.940 14.902 1.00 0.00 H new ATOM 0 HG SER A 5 -17.399 4.309 15.847 1.00 0.00 H new ATOM 48 N SER A 6 -21.154 1.016 15.328 1.00 0.00 N ATOM 49 CA SER A 6 -21.937 0.087 14.523 1.00 0.00 C ATOM 50 C SER A 6 -22.370 0.735 13.212 1.00 0.00 C ATOM 51 O SER A 6 -22.243 1.946 13.033 1.00 0.00 O ATOM 52 CB SER A 6 -23.167 -0.385 15.303 1.00 0.00 C ATOM 53 OG SER A 6 -24.121 -0.978 14.439 1.00 0.00 O ATOM 0 H SER A 6 -21.582 1.934 15.449 1.00 0.00 H new ATOM 0 HA SER A 6 -21.309 -0.774 14.292 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.865 -1.104 16.065 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.618 0.460 15.823 1.00 0.00 H new ATOM 0 HG SER A 6 -24.896 -1.273 14.961 1.00 0.00 H new ATOM 59 N GLY A 7 -22.884 -0.081 12.297 1.00 0.00 N ATOM 60 CA GLY A 7 -23.329 0.430 11.013 1.00 0.00 C ATOM 61 C GLY A 7 -22.796 -0.383 9.850 1.00 0.00 C ATOM 62 O GLY A 7 -21.593 -0.618 9.748 1.00 0.00 O ATOM 0 H GLY A 7 -23.000 -1.087 12.422 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -24.419 0.430 10.983 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -23.007 1.466 10.906 1.00 0.00 H new ATOM 66 N GLU A 8 -23.695 -0.815 8.971 1.00 0.00 N ATOM 67 CA GLU A 8 -23.308 -1.609 7.810 1.00 0.00 C ATOM 68 C GLU A 8 -23.572 -0.845 6.516 1.00 0.00 C ATOM 69 O GLU A 8 -24.713 -0.493 6.212 1.00 0.00 O ATOM 70 CB GLU A 8 -24.069 -2.936 7.796 1.00 0.00 C ATOM 71 CG GLU A 8 -23.570 -3.912 6.743 1.00 0.00 C ATOM 72 CD GLU A 8 -22.160 -4.397 7.018 1.00 0.00 C ATOM 73 OE1 GLU A 8 -21.550 -3.921 7.998 1.00 0.00 O ATOM 74 OE2 GLU A 8 -21.667 -5.252 6.254 1.00 0.00 O ATOM 0 H GLU A 8 -24.695 -0.629 9.040 1.00 0.00 H new ATOM 0 HA GLU A 8 -22.239 -1.812 7.880 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -23.989 -3.402 8.778 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -25.127 -2.737 7.623 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -24.243 -4.769 6.699 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -23.601 -3.432 5.765 1.00 0.00 H new ATOM 81 N ILE A 9 -22.511 -0.591 5.759 1.00 0.00 N ATOM 82 CA ILE A 9 -22.627 0.130 4.497 1.00 0.00 C ATOM 83 C ILE A 9 -21.558 -0.318 3.507 1.00 0.00 C ATOM 84 O ILE A 9 -20.444 -0.665 3.897 1.00 0.00 O ATOM 85 CB ILE A 9 -22.512 1.651 4.706 1.00 0.00 C ATOM 86 CG1 ILE A 9 -23.105 2.049 6.060 1.00 0.00 C ATOM 87 CG2 ILE A 9 -23.209 2.395 3.577 1.00 0.00 C ATOM 88 CD1 ILE A 9 -22.887 3.504 6.411 1.00 0.00 C ATOM 0 H ILE A 9 -21.560 -0.874 5.997 1.00 0.00 H new ATOM 0 HA ILE A 9 -23.612 -0.100 4.092 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.457 1.925 4.698 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -24.175 1.842 6.054 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -22.664 1.426 6.838 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -23.119 3.469 3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -22.745 2.131 2.627 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -24.263 2.118 3.555 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.333 3.715 7.383 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -21.818 3.713 6.450 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -23.353 4.135 5.654 1.00 0.00 H new ATOM 100 N GLU A 10 -21.906 -0.307 2.224 1.00 0.00 N ATOM 101 CA GLU A 10 -20.975 -0.712 1.177 1.00 0.00 C ATOM 102 C GLU A 10 -19.997 0.414 0.854 1.00 0.00 C ATOM 103 O GLU A 10 -20.354 1.591 0.886 1.00 0.00 O ATOM 104 CB GLU A 10 -21.737 -1.118 -0.086 1.00 0.00 C ATOM 105 CG GLU A 10 -22.554 -2.389 0.078 1.00 0.00 C ATOM 106 CD GLU A 10 -21.769 -3.506 0.736 1.00 0.00 C ATOM 107 OE1 GLU A 10 -21.012 -4.199 0.024 1.00 0.00 O ATOM 108 OE2 GLU A 10 -21.910 -3.687 1.964 1.00 0.00 O ATOM 0 H GLU A 10 -22.825 -0.022 1.885 1.00 0.00 H new ATOM 0 HA GLU A 10 -20.409 -1.569 1.542 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -22.401 -0.304 -0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -21.026 -1.256 -0.901 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -23.440 -2.172 0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -22.902 -2.722 -0.900 1.00 0.00 H new ATOM 115 N LYS A 11 -18.759 0.043 0.543 1.00 0.00 N ATOM 116 CA LYS A 11 -17.728 1.019 0.213 1.00 0.00 C ATOM 117 C LYS A 11 -17.026 0.650 -1.091 1.00 0.00 C ATOM 118 O LYS A 11 -16.852 -0.527 -1.401 1.00 0.00 O ATOM 119 CB LYS A 11 -16.704 1.113 1.346 1.00 0.00 C ATOM 120 CG LYS A 11 -17.165 1.968 2.514 1.00 0.00 C ATOM 121 CD LYS A 11 -18.033 1.175 3.477 1.00 0.00 C ATOM 122 CE LYS A 11 -18.455 2.018 4.670 1.00 0.00 C ATOM 123 NZ LYS A 11 -19.097 1.195 5.732 1.00 0.00 N ATOM 0 H LYS A 11 -18.446 -0.927 0.513 1.00 0.00 H new ATOM 0 HA LYS A 11 -18.209 1.989 0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.481 0.109 1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.774 1.523 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.297 2.360 3.044 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.725 2.825 2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.918 0.812 2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.486 0.299 3.825 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.583 2.526 5.082 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.149 2.791 4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.716 1.797 6.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.662 0.440 5.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.363 0.772 6.335 1.00 0.00 H new ATOM 137 N GLY A 12 -16.625 1.665 -1.850 1.00 0.00 N ATOM 138 CA GLY A 12 -15.946 1.427 -3.110 1.00 0.00 C ATOM 139 C GLY A 12 -14.521 0.945 -2.919 1.00 0.00 C ATOM 140 O GLY A 12 -14.292 -0.150 -2.409 1.00 0.00 O ATOM 0 H GLY A 12 -16.758 2.648 -1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -16.503 0.687 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.940 2.347 -3.695 1.00 0.00 H new ATOM 144 N GLY A 13 -13.560 1.767 -3.331 1.00 0.00 N ATOM 145 CA GLY A 13 -12.162 1.400 -3.195 1.00 0.00 C ATOM 146 C GLY A 13 -11.295 2.014 -4.276 1.00 0.00 C ATOM 147 O GLY A 13 -11.729 2.171 -5.417 1.00 0.00 O ATOM 0 H GLY A 13 -13.724 2.680 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.799 1.718 -2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.069 0.315 -3.231 1.00 0.00 H new ATOM 151 N CYS A 14 -10.064 2.365 -3.917 1.00 0.00 N ATOM 152 CA CYS A 14 -9.133 2.967 -4.863 1.00 0.00 C ATOM 153 C CYS A 14 -9.289 2.348 -6.249 1.00 0.00 C ATOM 154 O CYS A 14 -9.861 2.957 -7.152 1.00 0.00 O ATOM 155 CB CYS A 14 -7.694 2.795 -4.374 1.00 0.00 C ATOM 156 SG CYS A 14 -7.128 4.112 -3.250 1.00 0.00 S ATOM 0 H CYS A 14 -9.688 2.242 -2.977 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.361 4.031 -4.932 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.607 1.835 -3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.030 2.759 -5.238 1.00 0.00 H new ATOM 161 N GLY A 15 -8.775 1.132 -6.409 1.00 0.00 N ATOM 162 CA GLY A 15 -8.867 0.450 -7.687 1.00 0.00 C ATOM 163 C GLY A 15 -7.980 -0.777 -7.754 1.00 0.00 C ATOM 164 O GLY A 15 -7.757 -1.447 -6.745 1.00 0.00 O ATOM 0 H GLY A 15 -8.297 0.607 -5.677 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.902 0.157 -7.865 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.589 1.139 -8.484 1.00 0.00 H new ATOM 168 N ASP A 16 -7.473 -1.074 -8.946 1.00 0.00 N ATOM 169 CA ASP A 16 -6.605 -2.229 -9.141 1.00 0.00 C ATOM 170 C ASP A 16 -5.216 -1.794 -9.600 1.00 0.00 C ATOM 171 O ASP A 16 -4.887 -1.831 -10.786 1.00 0.00 O ATOM 172 CB ASP A 16 -7.217 -3.186 -10.166 1.00 0.00 C ATOM 173 CG ASP A 16 -6.172 -4.036 -10.861 1.00 0.00 C ATOM 174 OD1 ASP A 16 -5.328 -4.630 -10.159 1.00 0.00 O ATOM 175 OD2 ASP A 16 -6.197 -4.106 -12.108 1.00 0.00 O ATOM 0 H ASP A 16 -7.648 -0.531 -9.791 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.508 -2.745 -8.186 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.937 -3.836 -9.668 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.768 -2.612 -10.911 1.00 0.00 H new ATOM 180 N PRO A 17 -4.381 -1.371 -8.639 1.00 0.00 N ATOM 181 CA PRO A 17 -3.015 -0.920 -8.920 1.00 0.00 C ATOM 182 C PRO A 17 -2.102 -2.066 -9.345 1.00 0.00 C ATOM 183 O PRO A 17 -0.911 -1.869 -9.581 1.00 0.00 O ATOM 184 CB PRO A 17 -2.552 -0.336 -7.583 1.00 0.00 C ATOM 185 CG PRO A 17 -3.374 -1.038 -6.558 1.00 0.00 C ATOM 186 CD PRO A 17 -4.706 -1.301 -7.204 1.00 0.00 C ATOM 0 HA PRO A 17 -2.982 -0.209 -9.746 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.488 -0.509 -7.423 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.709 0.742 -7.546 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.900 -1.969 -6.249 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.488 -0.426 -5.663 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.150 -2.230 -6.847 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.420 -0.505 -6.992 1.00 0.00 H new ATOM 194 N GLY A 18 -2.670 -3.264 -9.441 1.00 0.00 N ATOM 195 CA GLY A 18 -1.893 -4.424 -9.838 1.00 0.00 C ATOM 196 C GLY A 18 -0.732 -4.692 -8.902 1.00 0.00 C ATOM 197 O GLY A 18 -0.566 -4.003 -7.895 1.00 0.00 O ATOM 0 H GLY A 18 -3.654 -3.452 -9.251 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.542 -5.299 -9.867 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.514 -4.275 -10.849 1.00 0.00 H new ATOM 201 N ILE A 19 0.073 -5.696 -9.232 1.00 0.00 N ATOM 202 CA ILE A 19 1.224 -6.053 -8.412 1.00 0.00 C ATOM 203 C ILE A 19 2.522 -5.936 -9.205 1.00 0.00 C ATOM 204 O ILE A 19 2.591 -6.282 -10.385 1.00 0.00 O ATOM 205 CB ILE A 19 1.101 -7.486 -7.862 1.00 0.00 C ATOM 206 CG1 ILE A 19 -0.334 -7.995 -8.022 1.00 0.00 C ATOM 207 CG2 ILE A 19 1.525 -7.531 -6.402 1.00 0.00 C ATOM 208 CD1 ILE A 19 -1.318 -7.332 -7.084 1.00 0.00 C ATOM 0 H ILE A 19 -0.051 -6.277 -10.061 1.00 0.00 H new ATOM 0 HA ILE A 19 1.246 -5.352 -7.577 1.00 0.00 H new ATOM 0 HB ILE A 19 1.764 -8.137 -8.432 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.657 -7.830 -9.050 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.350 -9.071 -7.851 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.432 -8.550 -6.028 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.561 -7.205 -6.314 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.885 -6.870 -5.817 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.314 -7.741 -7.253 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.019 -7.518 -6.052 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.331 -6.258 -7.270 1.00 0.00 H new ATOM 220 N PRO A 20 3.576 -5.437 -8.543 1.00 0.00 N ATOM 221 CA PRO A 20 4.892 -5.264 -9.166 1.00 0.00 C ATOM 222 C PRO A 20 5.577 -6.596 -9.452 1.00 0.00 C ATOM 223 O PRO A 20 5.379 -7.574 -8.732 1.00 0.00 O ATOM 224 CB PRO A 20 5.679 -4.472 -8.119 1.00 0.00 C ATOM 225 CG PRO A 20 5.023 -4.801 -6.823 1.00 0.00 C ATOM 226 CD PRO A 20 3.566 -5.004 -7.136 1.00 0.00 C ATOM 0 HA PRO A 20 4.823 -4.766 -10.133 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.731 -4.758 -8.114 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.641 -3.402 -8.321 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.456 -5.699 -6.383 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.159 -3.995 -6.101 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.117 -5.756 -6.487 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.995 -4.085 -7.002 1.00 0.00 H new ATOM 234 N ALA A 21 6.385 -6.626 -10.507 1.00 0.00 N ATOM 235 CA ALA A 21 7.102 -7.838 -10.886 1.00 0.00 C ATOM 236 C ALA A 21 8.512 -7.845 -10.307 1.00 0.00 C ATOM 237 O ALA A 21 9.432 -8.413 -10.896 1.00 0.00 O ATOM 238 CB ALA A 21 7.151 -7.969 -12.401 1.00 0.00 C ATOM 0 H ALA A 21 6.559 -5.825 -11.114 1.00 0.00 H new ATOM 0 HA ALA A 21 6.565 -8.693 -10.475 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.689 -8.878 -12.670 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.136 -8.018 -12.795 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.663 -7.105 -12.825 1.00 0.00 H new ATOM 244 N TYR A 22 8.675 -7.212 -9.151 1.00 0.00 N ATOM 245 CA TYR A 22 9.974 -7.144 -8.493 1.00 0.00 C ATOM 246 C TYR A 22 9.885 -7.645 -7.055 1.00 0.00 C ATOM 247 O TYR A 22 10.866 -8.126 -6.491 1.00 0.00 O ATOM 248 CB TYR A 22 10.504 -5.709 -8.512 1.00 0.00 C ATOM 249 CG TYR A 22 10.287 -5.000 -9.830 1.00 0.00 C ATOM 250 CD1 TYR A 22 9.005 -4.767 -10.313 1.00 0.00 C ATOM 251 CD2 TYR A 22 11.364 -4.564 -10.592 1.00 0.00 C ATOM 252 CE1 TYR A 22 8.803 -4.121 -11.517 1.00 0.00 C ATOM 253 CE2 TYR A 22 11.170 -3.916 -11.797 1.00 0.00 C ATOM 254 CZ TYR A 22 9.888 -3.697 -12.255 1.00 0.00 C ATOM 255 OH TYR A 22 9.690 -3.052 -13.454 1.00 0.00 O ATOM 0 H TYR A 22 7.923 -6.738 -8.650 1.00 0.00 H new ATOM 0 HA TYR A 22 10.663 -7.787 -9.040 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.018 -5.141 -7.719 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.570 -5.722 -8.287 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.153 -5.096 -9.737 1.00 0.00 H new ATOM 0 HD2 TYR A 22 12.370 -4.734 -10.237 1.00 0.00 H new ATOM 0 HE1 TYR A 22 7.800 -3.949 -11.879 1.00 0.00 H new ATOM 0 HE2 TYR A 22 12.018 -3.583 -12.377 1.00 0.00 H new ATOM 0 HH TYR A 22 10.557 -2.818 -13.847 1.00 0.00 H new ATOM 265 N GLY A 23 8.697 -7.530 -6.468 1.00 0.00 N ATOM 266 CA GLY A 23 8.499 -7.977 -5.101 1.00 0.00 C ATOM 267 C GLY A 23 7.133 -8.597 -4.886 1.00 0.00 C ATOM 268 O GLY A 23 6.423 -8.903 -5.845 1.00 0.00 O ATOM 0 H GLY A 23 7.869 -7.136 -6.914 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.269 -8.705 -4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.621 -7.131 -4.424 1.00 0.00 H new ATOM 272 N LYS A 24 6.762 -8.785 -3.624 1.00 0.00 N ATOM 273 CA LYS A 24 5.472 -9.374 -3.285 1.00 0.00 C ATOM 274 C LYS A 24 4.593 -8.369 -2.548 1.00 0.00 C ATOM 275 O LYS A 24 5.081 -7.579 -1.739 1.00 0.00 O ATOM 276 CB LYS A 24 5.669 -10.623 -2.424 1.00 0.00 C ATOM 277 CG LYS A 24 4.465 -11.549 -2.411 1.00 0.00 C ATOM 278 CD LYS A 24 4.404 -12.403 -3.666 1.00 0.00 C ATOM 279 CE LYS A 24 5.273 -13.645 -3.538 1.00 0.00 C ATOM 280 NZ LYS A 24 6.688 -13.374 -3.917 1.00 0.00 N ATOM 0 H LYS A 24 7.337 -8.538 -2.819 1.00 0.00 H new ATOM 0 HA LYS A 24 4.974 -9.655 -4.213 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.536 -11.173 -2.790 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.893 -10.318 -1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.510 -12.194 -1.533 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.552 -10.959 -2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.372 -12.698 -3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.732 -11.815 -4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.236 -14.010 -2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.872 -14.436 -4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.052 -14.164 -4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.737 -12.496 -4.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.264 -13.272 -3.057 1.00 0.00 H new ATOM 294 N ARG A 25 3.295 -8.405 -2.831 1.00 0.00 N ATOM 295 CA ARG A 25 2.348 -7.498 -2.194 1.00 0.00 C ATOM 296 C ARG A 25 1.454 -8.247 -1.210 1.00 0.00 C ATOM 297 O ARG A 25 1.234 -9.451 -1.347 1.00 0.00 O ATOM 298 CB ARG A 25 1.489 -6.800 -3.250 1.00 0.00 C ATOM 299 CG ARG A 25 0.862 -5.503 -2.764 1.00 0.00 C ATOM 300 CD ARG A 25 -0.434 -5.201 -3.501 1.00 0.00 C ATOM 301 NE ARG A 25 -0.601 -3.772 -3.750 1.00 0.00 N ATOM 302 CZ ARG A 25 -0.076 -3.142 -4.795 1.00 0.00 C ATOM 303 NH1 ARG A 25 0.645 -3.812 -5.683 1.00 0.00 N ATOM 304 NH2 ARG A 25 -0.273 -1.840 -4.954 1.00 0.00 N ATOM 0 H ARG A 25 2.875 -9.053 -3.498 1.00 0.00 H new ATOM 0 HA ARG A 25 2.916 -6.748 -1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.103 -6.591 -4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.698 -7.479 -3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.666 -5.571 -1.694 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.564 -4.682 -2.908 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.445 -5.738 -4.449 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.278 -5.568 -2.917 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.151 -3.228 -3.085 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.798 -4.814 -5.565 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.047 -3.326 -6.485 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.828 -1.321 -4.273 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.131 -1.357 -5.757 1.00 0.00 H new ATOM 318 N THR A 26 0.942 -7.527 -0.217 1.00 0.00 N ATOM 319 CA THR A 26 0.074 -8.124 0.791 1.00 0.00 C ATOM 320 C THR A 26 -1.257 -7.385 0.877 1.00 0.00 C ATOM 321 O THR A 26 -1.324 -6.265 1.381 1.00 0.00 O ATOM 322 CB THR A 26 0.741 -8.121 2.179 1.00 0.00 C ATOM 323 OG1 THR A 26 2.112 -8.515 2.065 1.00 0.00 O ATOM 324 CG2 THR A 26 0.015 -9.061 3.130 1.00 0.00 C ATOM 0 H THR A 26 1.113 -6.530 -0.089 1.00 0.00 H new ATOM 0 HA THR A 26 -0.105 -9.155 0.485 1.00 0.00 H new ATOM 0 HB THR A 26 0.687 -7.109 2.581 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.529 -8.509 2.952 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.504 -9.042 4.104 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.021 -8.740 3.238 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.041 -10.075 2.730 1.00 0.00 H new ATOM 332 N GLY A 27 -2.315 -8.020 0.382 1.00 0.00 N ATOM 333 CA GLY A 27 -3.630 -7.407 0.414 1.00 0.00 C ATOM 334 C GLY A 27 -4.238 -7.268 -0.968 1.00 0.00 C ATOM 335 O GLY A 27 -4.391 -6.157 -1.477 1.00 0.00 O ATOM 0 H GLY A 27 -2.285 -8.948 -0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.292 -8.006 1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.558 -6.423 0.877 1.00 0.00 H new ATOM 339 N SER A 28 -4.584 -8.397 -1.577 1.00 0.00 N ATOM 340 CA SER A 28 -5.174 -8.396 -2.911 1.00 0.00 C ATOM 341 C SER A 28 -6.388 -7.473 -2.968 1.00 0.00 C ATOM 342 O SER A 28 -6.709 -6.916 -4.017 1.00 0.00 O ATOM 343 CB SER A 28 -5.579 -9.815 -3.313 1.00 0.00 C ATOM 344 OG SER A 28 -6.847 -10.155 -2.780 1.00 0.00 O ATOM 0 H SER A 28 -4.466 -9.324 -1.168 1.00 0.00 H new ATOM 0 HA SER A 28 -4.426 -8.027 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.605 -9.895 -4.400 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.831 -10.524 -2.959 1.00 0.00 H new ATOM 0 HG SER A 28 -7.083 -11.066 -3.053 1.00 0.00 H new ATOM 350 N SER A 29 -7.058 -7.317 -1.831 1.00 0.00 N ATOM 351 CA SER A 29 -8.239 -6.466 -1.750 1.00 0.00 C ATOM 352 C SER A 29 -7.847 -5.019 -1.463 1.00 0.00 C ATOM 353 O SER A 29 -6.907 -4.756 -0.714 1.00 0.00 O ATOM 354 CB SER A 29 -9.188 -6.974 -0.663 1.00 0.00 C ATOM 355 OG SER A 29 -9.757 -8.221 -1.025 1.00 0.00 O ATOM 0 H SER A 29 -6.803 -7.769 -0.953 1.00 0.00 H new ATOM 0 HA SER A 29 -8.749 -6.503 -2.713 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.647 -7.077 0.278 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.980 -6.244 -0.497 1.00 0.00 H new ATOM 0 HG SER A 29 -10.358 -8.525 -0.313 1.00 0.00 H new ATOM 361 N PHE A 30 -8.576 -4.085 -2.065 1.00 0.00 N ATOM 362 CA PHE A 30 -8.305 -2.665 -1.876 1.00 0.00 C ATOM 363 C PHE A 30 -9.577 -1.916 -1.488 1.00 0.00 C ATOM 364 O PHE A 30 -10.459 -1.695 -2.318 1.00 0.00 O ATOM 365 CB PHE A 30 -7.714 -2.062 -3.152 1.00 0.00 C ATOM 366 CG PHE A 30 -6.906 -3.039 -3.958 1.00 0.00 C ATOM 367 CD1 PHE A 30 -5.665 -3.466 -3.510 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.385 -3.530 -5.161 1.00 0.00 C ATOM 369 CE1 PHE A 30 -4.919 -4.364 -4.250 1.00 0.00 C ATOM 370 CE2 PHE A 30 -6.643 -4.428 -5.904 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.409 -4.846 -5.448 1.00 0.00 C ATOM 0 H PHE A 30 -9.359 -4.286 -2.688 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.582 -2.563 -1.066 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.524 -1.675 -3.770 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.083 -1.214 -2.885 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.277 -3.093 -2.573 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.350 -3.207 -5.523 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.953 -4.689 -3.892 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.028 -4.803 -6.841 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.828 -5.549 -6.027 1.00 0.00 H new ATOM 381 N LEU A 31 -9.664 -1.528 -0.220 1.00 0.00 N ATOM 382 CA LEU A 31 -10.827 -0.804 0.280 1.00 0.00 C ATOM 383 C LEU A 31 -10.443 0.605 0.722 1.00 0.00 C ATOM 384 O LEU A 31 -9.262 0.951 0.771 1.00 0.00 O ATOM 385 CB LEU A 31 -11.461 -1.561 1.448 1.00 0.00 C ATOM 386 CG LEU A 31 -12.435 -2.678 1.073 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.865 -3.450 2.311 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.647 -2.109 0.350 1.00 0.00 C ATOM 0 H LEU A 31 -8.943 -1.703 0.480 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.551 -0.726 -0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.662 -1.990 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.987 -0.843 2.077 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.925 -3.367 0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.558 -4.241 2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.989 -3.890 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.356 -2.773 3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.329 -2.919 0.091 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.158 -1.398 1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.324 -1.602 -0.559 1.00 0.00 H new ATOM 400 N HIS A 32 -11.448 1.413 1.044 1.00 0.00 N ATOM 401 CA HIS A 32 -11.215 2.784 1.485 1.00 0.00 C ATOM 402 C HIS A 32 -10.585 2.809 2.874 1.00 0.00 C ATOM 403 O HIS A 32 -11.269 2.626 3.880 1.00 0.00 O ATOM 404 CB HIS A 32 -12.527 3.569 1.493 1.00 0.00 C ATOM 405 CG HIS A 32 -13.050 3.878 0.124 1.00 0.00 C ATOM 406 ND1 HIS A 32 -14.394 3.985 -0.162 1.00 0.00 N ATOM 407 CD2 HIS A 32 -12.399 4.103 -1.042 1.00 0.00 C ATOM 408 CE1 HIS A 32 -14.548 4.262 -1.445 1.00 0.00 C ATOM 409 NE2 HIS A 32 -13.353 4.340 -2.001 1.00 0.00 N ATOM 0 H HIS A 32 -12.431 1.143 1.008 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.524 3.252 0.784 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.278 2.999 2.040 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.379 4.503 2.035 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.329 4.097 -1.190 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -15.491 4.401 -1.952 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -13.168 4.543 -2.983 1.00 0.00 H new ATOM 417 N GLY A 33 -9.276 3.035 2.921 1.00 0.00 N ATOM 418 CA GLY A 33 -8.576 3.078 4.191 1.00 0.00 C ATOM 419 C GLY A 33 -7.611 1.921 4.361 1.00 0.00 C ATOM 420 O GLY A 33 -6.965 1.790 5.402 1.00 0.00 O ATOM 0 H GLY A 33 -8.688 3.189 2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.029 4.018 4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.303 3.063 5.003 1.00 0.00 H new ATOM 424 N ASP A 34 -7.514 1.079 3.339 1.00 0.00 N ATOM 425 CA ASP A 34 -6.621 -0.074 3.379 1.00 0.00 C ATOM 426 C ASP A 34 -5.207 0.318 2.962 1.00 0.00 C ATOM 427 O ASP A 34 -5.018 1.188 2.112 1.00 0.00 O ATOM 428 CB ASP A 34 -7.146 -1.184 2.468 1.00 0.00 C ATOM 429 CG ASP A 34 -6.645 -1.048 1.043 1.00 0.00 C ATOM 430 OD1 ASP A 34 -7.036 -0.073 0.367 1.00 0.00 O ATOM 431 OD2 ASP A 34 -5.863 -1.917 0.604 1.00 0.00 O ATOM 0 H ASP A 34 -8.043 1.173 2.472 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.588 -0.442 4.405 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.841 -2.152 2.866 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.236 -1.167 2.470 1.00 0.00 H new ATOM 436 N THR A 35 -4.216 -0.329 3.568 1.00 0.00 N ATOM 437 CA THR A 35 -2.820 -0.046 3.261 1.00 0.00 C ATOM 438 C THR A 35 -2.155 -1.237 2.580 1.00 0.00 C ATOM 439 O THR A 35 -2.170 -2.352 3.103 1.00 0.00 O ATOM 440 CB THR A 35 -2.027 0.313 4.532 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.578 -0.372 5.663 1.00 0.00 O ATOM 442 CG2 THR A 35 -2.052 1.813 4.780 1.00 0.00 C ATOM 0 H THR A 35 -4.355 -1.052 4.274 1.00 0.00 H new ATOM 0 HA THR A 35 -2.812 0.808 2.583 1.00 0.00 H new ATOM 0 HB THR A 35 -0.992 0.002 4.388 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.067 -0.140 6.467 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.486 2.042 5.683 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.605 2.330 3.930 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.083 2.144 4.905 1.00 0.00 H new ATOM 450 N LEU A 36 -1.571 -0.994 1.412 1.00 0.00 N ATOM 451 CA LEU A 36 -0.898 -2.047 0.659 1.00 0.00 C ATOM 452 C LEU A 36 0.614 -1.961 0.835 1.00 0.00 C ATOM 453 O LEU A 36 1.245 -0.988 0.420 1.00 0.00 O ATOM 454 CB LEU A 36 -1.258 -1.950 -0.824 1.00 0.00 C ATOM 455 CG LEU A 36 -2.711 -2.258 -1.185 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.986 -1.911 -2.640 1.00 0.00 C ATOM 457 CD2 LEU A 36 -3.029 -3.722 -0.915 1.00 0.00 C ATOM 0 H LEU A 36 -1.550 -0.077 0.966 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.235 -3.009 1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.025 -0.942 -1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.615 -2.633 -1.379 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.358 -1.644 -0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.025 -2.137 -2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.799 -0.849 -2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.331 -2.497 -3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.068 -3.923 -1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.374 -4.353 -1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.873 -3.939 0.142 1.00 0.00 H new ATOM 469 N THR A 37 1.193 -2.988 1.450 1.00 0.00 N ATOM 470 CA THR A 37 2.632 -3.029 1.680 1.00 0.00 C ATOM 471 C THR A 37 3.315 -3.993 0.716 1.00 0.00 C ATOM 472 O THR A 37 2.663 -4.838 0.102 1.00 0.00 O ATOM 473 CB THR A 37 2.958 -3.449 3.125 1.00 0.00 C ATOM 474 OG1 THR A 37 2.061 -2.805 4.037 1.00 0.00 O ATOM 475 CG2 THR A 37 4.394 -3.091 3.482 1.00 0.00 C ATOM 0 H THR A 37 0.687 -3.803 1.798 1.00 0.00 H new ATOM 0 HA THR A 37 3.009 -2.020 1.509 1.00 0.00 H new ATOM 0 HB THR A 37 2.839 -4.530 3.201 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.274 -3.079 4.954 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.601 -3.397 4.507 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.076 -3.605 2.805 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.534 -2.014 3.390 1.00 0.00 H new ATOM 483 N PHE A 38 4.631 -3.861 0.589 1.00 0.00 N ATOM 484 CA PHE A 38 5.403 -4.721 -0.301 1.00 0.00 C ATOM 485 C PHE A 38 6.667 -5.224 0.390 1.00 0.00 C ATOM 486 O PHE A 38 6.959 -4.844 1.523 1.00 0.00 O ATOM 487 CB PHE A 38 5.772 -3.967 -1.580 1.00 0.00 C ATOM 488 CG PHE A 38 4.617 -3.233 -2.198 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.987 -2.204 -1.516 1.00 0.00 C ATOM 490 CD2 PHE A 38 4.161 -3.571 -3.462 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.923 -1.528 -2.082 1.00 0.00 C ATOM 492 CE2 PHE A 38 3.097 -2.898 -4.034 1.00 0.00 C ATOM 493 CZ PHE A 38 2.479 -1.874 -3.343 1.00 0.00 C ATOM 0 H PHE A 38 5.185 -3.167 1.091 1.00 0.00 H new ATOM 0 HA PHE A 38 4.786 -5.581 -0.560 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.566 -3.255 -1.356 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.173 -4.674 -2.306 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.332 -1.927 -0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.642 -4.370 -4.007 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.439 -0.730 -1.539 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.750 -3.173 -5.019 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.650 -1.345 -3.788 1.00 0.00 H new ATOM 503 N GLU A 39 7.411 -6.081 -0.302 1.00 0.00 N ATOM 504 CA GLU A 39 8.643 -6.636 0.245 1.00 0.00 C ATOM 505 C GLU A 39 9.504 -7.244 -0.859 1.00 0.00 C ATOM 506 O GLU A 39 8.989 -7.732 -1.865 1.00 0.00 O ATOM 507 CB GLU A 39 8.325 -7.697 1.301 1.00 0.00 C ATOM 508 CG GLU A 39 9.459 -8.680 1.537 1.00 0.00 C ATOM 509 CD GLU A 39 9.183 -9.623 2.692 1.00 0.00 C ATOM 510 OE1 GLU A 39 8.107 -9.501 3.314 1.00 0.00 O ATOM 511 OE2 GLU A 39 10.044 -10.484 2.974 1.00 0.00 O ATOM 0 H GLU A 39 7.182 -6.406 -1.242 1.00 0.00 H new ATOM 0 HA GLU A 39 9.201 -5.824 0.711 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.084 -7.201 2.241 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.436 -8.248 0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.625 -9.261 0.630 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.378 -8.128 1.735 1.00 0.00 H new ATOM 518 N CYS A 40 10.818 -7.210 -0.663 1.00 0.00 N ATOM 519 CA CYS A 40 11.751 -7.756 -1.641 1.00 0.00 C ATOM 520 C CYS A 40 12.728 -8.724 -0.979 1.00 0.00 C ATOM 521 O CYS A 40 13.131 -8.549 0.171 1.00 0.00 O ATOM 522 CB CYS A 40 12.522 -6.626 -2.327 1.00 0.00 C ATOM 523 SG CYS A 40 11.470 -5.266 -2.927 1.00 0.00 S ATOM 0 H CYS A 40 11.261 -6.810 0.164 1.00 0.00 H new ATOM 0 HA CYS A 40 11.176 -8.302 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.254 -6.223 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.079 -7.039 -3.168 1.00 0.00 H new ATOM 528 N PRO A 41 13.119 -9.770 -1.722 1.00 0.00 N ATOM 529 CA PRO A 41 14.053 -10.786 -1.229 1.00 0.00 C ATOM 530 C PRO A 41 15.469 -10.244 -1.071 1.00 0.00 C ATOM 531 O PRO A 41 15.685 -9.032 -1.085 1.00 0.00 O ATOM 532 CB PRO A 41 14.011 -11.864 -2.315 1.00 0.00 C ATOM 533 CG PRO A 41 13.601 -11.140 -3.551 1.00 0.00 C ATOM 534 CD PRO A 41 12.679 -10.041 -3.101 1.00 0.00 C ATOM 0 HA PRO A 41 13.775 -11.148 -0.239 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.984 -12.339 -2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.301 -12.652 -2.064 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.468 -10.733 -4.071 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.098 -11.811 -4.247 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.769 -9.157 -3.733 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.635 -10.353 -3.136 1.00 0.00 H new ATOM 542 N ALA A 42 16.431 -11.148 -0.922 1.00 0.00 N ATOM 543 CA ALA A 42 17.828 -10.760 -0.764 1.00 0.00 C ATOM 544 C ALA A 42 18.397 -10.216 -2.070 1.00 0.00 C ATOM 545 O ALA A 42 17.818 -10.411 -3.139 1.00 0.00 O ATOM 546 CB ALA A 42 18.653 -11.942 -0.278 1.00 0.00 C ATOM 0 H ALA A 42 16.269 -12.155 -0.907 1.00 0.00 H new ATOM 0 HA ALA A 42 17.877 -9.967 -0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.693 -11.637 -0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.268 -12.284 0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.589 -12.753 -1.003 1.00 0.00 H new ATOM 552 N ALA A 43 19.533 -9.533 -1.976 1.00 0.00 N ATOM 553 CA ALA A 43 20.181 -8.963 -3.151 1.00 0.00 C ATOM 554 C ALA A 43 19.283 -7.932 -3.826 1.00 0.00 C ATOM 555 O ALA A 43 19.338 -7.747 -5.042 1.00 0.00 O ATOM 556 CB ALA A 43 20.556 -10.062 -4.133 1.00 0.00 C ATOM 0 H ALA A 43 20.024 -9.361 -1.098 1.00 0.00 H new ATOM 0 HA ALA A 43 21.090 -8.458 -2.825 1.00 0.00 H new ATOM 0 HB1 ALA A 43 21.039 -9.621 -5.005 1.00 0.00 H new ATOM 0 HB2 ALA A 43 21.241 -10.761 -3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 43 19.657 -10.593 -4.446 1.00 0.00 H new ATOM 562 N PHE A 44 18.456 -7.262 -3.030 1.00 0.00 N ATOM 563 CA PHE A 44 17.545 -6.250 -3.552 1.00 0.00 C ATOM 564 C PHE A 44 17.263 -5.179 -2.502 1.00 0.00 C ATOM 565 O PHE A 44 17.156 -5.474 -1.313 1.00 0.00 O ATOM 566 CB PHE A 44 16.233 -6.897 -4.001 1.00 0.00 C ATOM 567 CG PHE A 44 16.340 -7.622 -5.312 1.00 0.00 C ATOM 568 CD1 PHE A 44 16.505 -6.920 -6.495 1.00 0.00 C ATOM 569 CD2 PHE A 44 16.276 -9.005 -5.361 1.00 0.00 C ATOM 570 CE1 PHE A 44 16.604 -7.584 -7.703 1.00 0.00 C ATOM 571 CE2 PHE A 44 16.375 -9.674 -6.567 1.00 0.00 C ATOM 572 CZ PHE A 44 16.538 -8.963 -7.739 1.00 0.00 C ATOM 0 H PHE A 44 18.398 -7.402 -2.021 1.00 0.00 H new ATOM 0 HA PHE A 44 18.021 -5.777 -4.411 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.901 -7.597 -3.234 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.466 -6.126 -4.083 1.00 0.00 H new ATOM 0 HD1 PHE A 44 16.557 -5.841 -6.473 1.00 0.00 H new ATOM 0 HD2 PHE A 44 16.147 -9.567 -4.447 1.00 0.00 H new ATOM 0 HE1 PHE A 44 16.733 -7.025 -8.618 1.00 0.00 H new ATOM 0 HE2 PHE A 44 16.325 -10.753 -6.592 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.614 -9.484 -8.682 1.00 0.00 H new ATOM 582 N GLU A 45 17.145 -3.934 -2.953 1.00 0.00 N ATOM 583 CA GLU A 45 16.878 -2.818 -2.053 1.00 0.00 C ATOM 584 C GLU A 45 15.595 -2.094 -2.450 1.00 0.00 C ATOM 585 O GLU A 45 15.337 -1.867 -3.633 1.00 0.00 O ATOM 586 CB GLU A 45 18.052 -1.838 -2.057 1.00 0.00 C ATOM 587 CG GLU A 45 17.764 -0.539 -1.322 1.00 0.00 C ATOM 588 CD GLU A 45 18.943 0.414 -1.337 1.00 0.00 C ATOM 589 OE1 GLU A 45 20.086 -0.055 -1.155 1.00 0.00 O ATOM 590 OE2 GLU A 45 18.723 1.628 -1.530 1.00 0.00 O ATOM 0 H GLU A 45 17.230 -3.673 -3.935 1.00 0.00 H new ATOM 0 HA GLU A 45 16.752 -3.218 -1.047 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.917 -2.319 -1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 45 18.320 -1.610 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.902 -0.052 -1.778 1.00 0.00 H new ATOM 0 HG3 GLU A 45 17.495 -0.762 -0.289 1.00 0.00 H new ATOM 597 N LEU A 46 14.793 -1.734 -1.454 1.00 0.00 N ATOM 598 CA LEU A 46 13.536 -1.035 -1.698 1.00 0.00 C ATOM 599 C LEU A 46 13.770 0.246 -2.492 1.00 0.00 C ATOM 600 O LEU A 46 14.588 1.084 -2.111 1.00 0.00 O ATOM 601 CB LEU A 46 12.846 -0.709 -0.372 1.00 0.00 C ATOM 602 CG LEU A 46 11.335 -0.480 -0.441 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.594 -1.808 -0.447 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.874 0.386 0.723 1.00 0.00 C ATOM 0 H LEU A 46 14.991 -1.915 -0.470 1.00 0.00 H new ATOM 0 HA LEU A 46 12.892 -1.690 -2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.038 -1.525 0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.310 0.184 0.046 1.00 0.00 H new ATOM 0 HG LEU A 46 11.107 0.043 -1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.521 -1.625 -0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.903 -2.393 -1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.827 -2.359 0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.797 0.539 0.658 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.114 -0.110 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.380 1.350 0.682 1.00 0.00 H new ATOM 616 N VAL A 47 13.044 0.393 -3.595 1.00 0.00 N ATOM 617 CA VAL A 47 13.170 1.574 -4.441 1.00 0.00 C ATOM 618 C VAL A 47 11.811 2.219 -4.690 1.00 0.00 C ATOM 619 O VAL A 47 11.296 2.195 -5.806 1.00 0.00 O ATOM 620 CB VAL A 47 13.817 1.228 -5.796 1.00 0.00 C ATOM 621 CG1 VAL A 47 13.863 2.454 -6.695 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.212 0.656 -5.589 1.00 0.00 C ATOM 0 H VAL A 47 12.362 -0.291 -3.924 1.00 0.00 H new ATOM 0 HA VAL A 47 13.811 2.277 -3.909 1.00 0.00 H new ATOM 0 HB VAL A 47 13.207 0.470 -6.287 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.323 2.190 -7.647 1.00 0.00 H new ATOM 0 HG12 VAL A 47 12.850 2.815 -6.870 1.00 0.00 H new ATOM 0 HG13 VAL A 47 14.449 3.237 -6.213 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.654 0.417 -6.556 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.834 1.390 -5.077 1.00 0.00 H new ATOM 0 HG23 VAL A 47 15.148 -0.250 -4.986 1.00 0.00 H new ATOM 632 N GLY A 48 11.236 2.798 -3.640 1.00 0.00 N ATOM 633 CA GLY A 48 9.942 3.443 -3.765 1.00 0.00 C ATOM 634 C GLY A 48 9.177 3.465 -2.457 1.00 0.00 C ATOM 635 O GLY A 48 9.742 3.205 -1.395 1.00 0.00 O ATOM 0 H GLY A 48 11.643 2.832 -2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.081 4.465 -4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.351 2.923 -4.519 1.00 0.00 H new ATOM 639 N GLU A 49 7.887 3.778 -2.533 1.00 0.00 N ATOM 640 CA GLU A 49 7.044 3.835 -1.344 1.00 0.00 C ATOM 641 C GLU A 49 6.816 2.439 -0.771 1.00 0.00 C ATOM 642 O GLU A 49 6.083 1.634 -1.345 1.00 0.00 O ATOM 643 CB GLU A 49 5.701 4.489 -1.675 1.00 0.00 C ATOM 644 CG GLU A 49 5.828 5.910 -2.197 1.00 0.00 C ATOM 645 CD GLU A 49 6.069 6.919 -1.091 1.00 0.00 C ATOM 646 OE1 GLU A 49 5.618 6.669 0.047 1.00 0.00 O ATOM 647 OE2 GLU A 49 6.707 7.957 -1.363 1.00 0.00 O ATOM 0 H GLU A 49 7.403 3.996 -3.404 1.00 0.00 H new ATOM 0 HA GLU A 49 7.558 4.437 -0.594 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.185 3.882 -2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.079 4.494 -0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.649 5.958 -2.913 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.919 6.178 -2.736 1.00 0.00 H new ATOM 654 N ARG A 50 7.449 2.161 0.364 1.00 0.00 N ATOM 655 CA ARG A 50 7.316 0.863 1.014 1.00 0.00 C ATOM 656 C ARG A 50 5.848 0.479 1.169 1.00 0.00 C ATOM 657 O ARG A 50 5.453 -0.645 0.860 1.00 0.00 O ATOM 658 CB ARG A 50 7.996 0.883 2.384 1.00 0.00 C ATOM 659 CG ARG A 50 7.239 1.689 3.428 1.00 0.00 C ATOM 660 CD ARG A 50 8.087 1.932 4.666 1.00 0.00 C ATOM 661 NE ARG A 50 9.158 2.893 4.417 1.00 0.00 N ATOM 662 CZ ARG A 50 10.234 3.011 5.187 1.00 0.00 C ATOM 663 NH1 ARG A 50 10.382 2.231 6.249 1.00 0.00 N ATOM 664 NH2 ARG A 50 11.166 3.909 4.895 1.00 0.00 N ATOM 0 H ARG A 50 8.059 2.817 0.852 1.00 0.00 H new ATOM 0 HA ARG A 50 7.803 0.119 0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.109 -0.141 2.739 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.999 1.295 2.276 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.934 2.644 3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.328 1.160 3.708 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.453 2.298 5.474 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.518 0.988 5.001 1.00 0.00 H new ATOM 0 HE ARG A 50 9.075 3.508 3.607 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.669 1.538 6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 50 11.209 2.324 6.839 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.057 4.510 4.078 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.992 3.998 5.487 1.00 0.00 H new ATOM 678 N VAL A 51 5.043 1.422 1.649 1.00 0.00 N ATOM 679 CA VAL A 51 3.617 1.183 1.844 1.00 0.00 C ATOM 680 C VAL A 51 2.805 2.439 1.551 1.00 0.00 C ATOM 681 O VAL A 51 3.121 3.523 2.043 1.00 0.00 O ATOM 682 CB VAL A 51 3.318 0.715 3.280 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.878 1.703 4.292 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.822 0.526 3.478 1.00 0.00 C ATOM 0 H VAL A 51 5.353 2.358 1.910 1.00 0.00 H new ATOM 0 HA VAL A 51 3.329 0.397 1.146 1.00 0.00 H new ATOM 0 HB VAL A 51 3.806 -0.246 3.439 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.657 1.355 5.301 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.958 1.782 4.164 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.422 2.681 4.137 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.629 0.195 4.498 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.309 1.471 3.300 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.454 -0.224 2.778 1.00 0.00 H new ATOM 694 N ILE A 52 1.757 2.286 0.749 1.00 0.00 N ATOM 695 CA ILE A 52 0.898 3.408 0.392 1.00 0.00 C ATOM 696 C ILE A 52 -0.439 3.330 1.121 1.00 0.00 C ATOM 697 O ILE A 52 -0.753 2.326 1.760 1.00 0.00 O ATOM 698 CB ILE A 52 0.641 3.460 -1.126 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.366 2.055 -1.666 1.00 0.00 C ATOM 700 CG2 ILE A 52 1.826 4.087 -1.843 1.00 0.00 C ATOM 701 CD1 ILE A 52 -0.043 2.037 -3.123 1.00 0.00 C ATOM 0 H ILE A 52 1.482 1.396 0.334 1.00 0.00 H new ATOM 0 HA ILE A 52 1.421 4.315 0.694 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.237 4.078 -1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.260 1.445 -1.540 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.421 1.593 -1.070 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.629 4.116 -2.915 1.00 0.00 H new ATOM 0 HG22 ILE A 52 1.979 5.101 -1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.721 3.493 -1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.222 1.009 -3.438 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.955 2.620 -3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.753 2.469 -3.730 1.00 0.00 H new ATOM 713 N THR A 53 -1.226 4.397 1.019 1.00 0.00 N ATOM 714 CA THR A 53 -2.530 4.450 1.668 1.00 0.00 C ATOM 715 C THR A 53 -3.587 5.024 0.731 1.00 0.00 C ATOM 716 O THR A 53 -3.422 6.117 0.188 1.00 0.00 O ATOM 717 CB THR A 53 -2.484 5.298 2.953 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.386 4.885 3.774 1.00 0.00 O ATOM 719 CG2 THR A 53 -3.783 5.168 3.733 1.00 0.00 C ATOM 0 H THR A 53 -0.983 5.236 0.493 1.00 0.00 H new ATOM 0 HA THR A 53 -2.796 3.425 1.927 1.00 0.00 H new ATOM 0 HB THR A 53 -2.352 6.342 2.668 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.363 5.430 4.588 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.727 5.775 4.636 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.614 5.511 3.116 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.940 4.125 4.007 1.00 0.00 H new ATOM 727 N CYS A 54 -4.673 4.282 0.546 1.00 0.00 N ATOM 728 CA CYS A 54 -5.758 4.717 -0.325 1.00 0.00 C ATOM 729 C CYS A 54 -6.166 6.153 -0.010 1.00 0.00 C ATOM 730 O CYS A 54 -5.965 6.635 1.105 1.00 0.00 O ATOM 731 CB CYS A 54 -6.964 3.788 -0.174 1.00 0.00 C ATOM 732 SG CYS A 54 -8.175 3.916 -1.529 1.00 0.00 S ATOM 0 H CYS A 54 -4.825 3.376 0.988 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.403 4.676 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.611 2.759 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.464 4.010 0.769 1.00 0.00 H new ATOM 737 N GLN A 55 -6.739 6.830 -1.000 1.00 0.00 N ATOM 738 CA GLN A 55 -7.174 8.211 -0.828 1.00 0.00 C ATOM 739 C GLN A 55 -8.667 8.350 -1.109 1.00 0.00 C ATOM 740 O GLN A 55 -9.154 9.444 -1.394 1.00 0.00 O ATOM 741 CB GLN A 55 -6.381 9.137 -1.751 1.00 0.00 C ATOM 742 CG GLN A 55 -4.935 9.331 -1.322 1.00 0.00 C ATOM 743 CD GLN A 55 -4.379 10.678 -1.739 1.00 0.00 C ATOM 744 OE1 GLN A 55 -4.507 11.085 -2.895 1.00 0.00 O ATOM 745 NE2 GLN A 55 -3.757 11.379 -0.798 1.00 0.00 N ATOM 0 H GLN A 55 -6.913 6.445 -1.928 1.00 0.00 H new ATOM 0 HA GLN A 55 -6.989 8.497 0.207 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.400 8.731 -2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.874 10.109 -1.788 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.865 9.233 -0.239 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -4.322 8.540 -1.754 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.674 11.003 0.147 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.362 12.293 -1.020 1.00 0.00 H new ATOM 754 N GLN A 56 -9.386 7.235 -1.028 1.00 0.00 N ATOM 755 CA GLN A 56 -10.823 7.234 -1.275 1.00 0.00 C ATOM 756 C GLN A 56 -11.171 8.122 -2.464 1.00 0.00 C ATOM 757 O GLN A 56 -12.264 8.683 -2.533 1.00 0.00 O ATOM 758 CB GLN A 56 -11.576 7.708 -0.031 1.00 0.00 C ATOM 759 CG GLN A 56 -13.061 7.383 -0.057 1.00 0.00 C ATOM 760 CD GLN A 56 -13.889 8.372 0.738 1.00 0.00 C ATOM 761 OE1 GLN A 56 -14.983 8.758 0.324 1.00 0.00 O ATOM 762 NE2 GLN A 56 -13.372 8.788 1.888 1.00 0.00 N ATOM 0 H GLN A 56 -8.997 6.322 -0.793 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.126 6.213 -1.507 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.128 7.250 0.851 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.450 8.786 0.071 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -13.408 7.372 -1.090 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -13.217 6.381 0.342 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -12.462 8.442 2.193 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -13.885 9.453 2.467 1.00 0.00 H new ATOM 771 N ASN A 57 -10.235 8.245 -3.399 1.00 0.00 N ATOM 772 CA ASN A 57 -10.443 9.067 -4.586 1.00 0.00 C ATOM 773 C ASN A 57 -10.130 8.279 -5.855 1.00 0.00 C ATOM 774 O ASN A 57 -9.564 8.815 -6.806 1.00 0.00 O ATOM 775 CB ASN A 57 -9.570 10.322 -4.523 1.00 0.00 C ATOM 776 CG ASN A 57 -10.242 11.457 -3.775 1.00 0.00 C ATOM 777 OD1 ASN A 57 -11.460 11.461 -3.596 1.00 0.00 O ATOM 778 ND2 ASN A 57 -9.449 12.426 -3.335 1.00 0.00 N ATOM 0 H ASN A 57 -9.325 7.786 -3.358 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.492 9.363 -4.613 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.625 10.080 -4.037 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.333 10.648 -5.536 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.844 13.216 -2.825 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.445 12.381 -3.507 1.00 0.00 H new ATOM 785 N ASN A 58 -10.502 7.003 -5.860 1.00 0.00 N ATOM 786 CA ASN A 58 -10.261 6.141 -7.011 1.00 0.00 C ATOM 787 C ASN A 58 -8.814 6.253 -7.481 1.00 0.00 C ATOM 788 O ASN A 58 -8.522 6.086 -8.665 1.00 0.00 O ATOM 789 CB ASN A 58 -11.210 6.505 -8.154 1.00 0.00 C ATOM 790 CG ASN A 58 -10.886 7.853 -8.769 1.00 0.00 C ATOM 791 OD1 ASN A 58 -11.614 8.883 -8.354 1.00 0.00 O flip ATOM 792 ND2 ASN A 58 -9.990 7.967 -9.606 1.00 0.00 N flip ATOM 0 H ASN A 58 -10.971 6.543 -5.080 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.447 5.111 -6.707 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -11.158 5.736 -8.924 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -12.235 6.515 -7.782 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -9.456 7.148 -9.896 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -9.782 8.880 -10.009 1.00 0.00 H new ATOM 799 N GLN A 59 -7.914 6.536 -6.545 1.00 0.00 N ATOM 800 CA GLN A 59 -6.497 6.670 -6.864 1.00 0.00 C ATOM 801 C GLN A 59 -5.635 6.411 -5.633 1.00 0.00 C ATOM 802 O GLN A 59 -6.131 6.407 -4.506 1.00 0.00 O ATOM 803 CB GLN A 59 -6.208 8.066 -7.419 1.00 0.00 C ATOM 804 CG GLN A 59 -4.799 8.557 -7.128 1.00 0.00 C ATOM 805 CD GLN A 59 -4.567 9.978 -7.600 1.00 0.00 C ATOM 806 OE1 GLN A 59 -4.796 10.936 -6.860 1.00 0.00 O ATOM 807 NE2 GLN A 59 -4.109 10.124 -8.837 1.00 0.00 N ATOM 0 H GLN A 59 -8.140 6.677 -5.560 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.249 5.927 -7.622 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.366 8.059 -8.497 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.924 8.771 -6.997 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.613 8.500 -6.056 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.081 7.896 -7.612 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.933 9.303 -9.416 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -3.933 11.057 -9.209 1.00 0.00 H new ATOM 816 N TRP A 60 -4.344 6.194 -5.856 1.00 0.00 N ATOM 817 CA TRP A 60 -3.413 5.933 -4.764 1.00 0.00 C ATOM 818 C TRP A 60 -2.457 7.105 -4.573 1.00 0.00 C ATOM 819 O TRP A 60 -2.132 7.815 -5.524 1.00 0.00 O ATOM 820 CB TRP A 60 -2.622 4.653 -5.036 1.00 0.00 C ATOM 821 CG TRP A 60 -3.402 3.403 -4.759 1.00 0.00 C ATOM 822 CD1 TRP A 60 -4.041 2.616 -5.674 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.626 2.799 -3.481 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.649 1.558 -5.042 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.409 1.647 -3.696 1.00 0.00 C ATOM 826 CE3 TRP A 60 -3.240 3.117 -2.176 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.812 0.816 -2.654 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.642 2.291 -1.143 1.00 0.00 C ATOM 829 CH2 TRP A 60 -4.420 1.152 -1.387 1.00 0.00 C ATOM 0 H TRP A 60 -3.918 6.194 -6.783 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.991 5.807 -3.849 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.299 4.648 -6.077 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.721 4.654 -4.423 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -4.065 2.798 -6.738 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -5.191 0.825 -5.500 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.639 3.992 -1.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -5.413 -0.062 -2.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.351 2.528 -0.130 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.716 0.526 -0.558 1.00 0.00 H new ATOM 840 N SER A 61 -2.008 7.302 -3.337 1.00 0.00 N ATOM 841 CA SER A 61 -1.091 8.391 -3.021 1.00 0.00 C ATOM 842 C SER A 61 0.206 8.255 -3.812 1.00 0.00 C ATOM 843 O SER A 61 0.815 9.251 -4.202 1.00 0.00 O ATOM 844 CB SER A 61 -0.788 8.411 -1.522 1.00 0.00 C ATOM 845 OG SER A 61 -1.910 8.858 -0.780 1.00 0.00 O ATOM 0 H SER A 61 -2.264 6.722 -2.538 1.00 0.00 H new ATOM 0 HA SER A 61 -1.570 9.330 -3.300 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.505 7.412 -1.192 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.063 9.064 -1.329 1.00 0.00 H new ATOM 0 HG SER A 61 -2.417 8.085 -0.456 1.00 0.00 H new ATOM 851 N GLY A 62 0.623 7.014 -4.046 1.00 0.00 N ATOM 852 CA GLY A 62 1.845 6.770 -4.789 1.00 0.00 C ATOM 853 C GLY A 62 1.781 5.496 -5.608 1.00 0.00 C ATOM 854 O GLY A 62 0.912 4.653 -5.390 1.00 0.00 O ATOM 0 H GLY A 62 0.136 6.174 -3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.039 7.614 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.683 6.710 -4.095 1.00 0.00 H new ATOM 858 N ASN A 63 2.702 5.357 -6.556 1.00 0.00 N ATOM 859 CA ASN A 63 2.744 4.178 -7.413 1.00 0.00 C ATOM 860 C ASN A 63 3.419 3.011 -6.699 1.00 0.00 C ATOM 861 O ASN A 63 4.061 3.189 -5.664 1.00 0.00 O ATOM 862 CB ASN A 63 3.487 4.493 -8.713 1.00 0.00 C ATOM 863 CG ASN A 63 4.812 5.190 -8.468 1.00 0.00 C ATOM 864 OD1 ASN A 63 5.506 4.902 -7.493 1.00 0.00 O ATOM 865 ND2 ASN A 63 5.167 6.113 -9.354 1.00 0.00 N ATOM 0 H ASN A 63 3.429 6.046 -6.750 1.00 0.00 H new ATOM 0 HA ASN A 63 1.718 3.893 -7.648 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.662 3.567 -9.261 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.859 5.123 -9.343 1.00 0.00 H new ATOM 0 HD21 ASN A 63 6.047 6.616 -9.241 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.560 6.319 -10.147 1.00 0.00 H new ATOM 872 N LYS A 64 3.270 1.815 -7.260 1.00 0.00 N ATOM 873 CA LYS A 64 3.866 0.618 -6.680 1.00 0.00 C ATOM 874 C LYS A 64 5.381 0.761 -6.572 1.00 0.00 C ATOM 875 O LYS A 64 6.035 1.353 -7.431 1.00 0.00 O ATOM 876 CB LYS A 64 3.518 -0.610 -7.524 1.00 0.00 C ATOM 877 CG LYS A 64 3.827 -0.440 -9.001 1.00 0.00 C ATOM 878 CD LYS A 64 2.899 -1.278 -9.865 1.00 0.00 C ATOM 879 CE LYS A 64 3.369 -2.722 -9.950 1.00 0.00 C ATOM 880 NZ LYS A 64 3.036 -3.338 -11.264 1.00 0.00 N ATOM 0 H LYS A 64 2.741 1.650 -8.116 1.00 0.00 H new ATOM 0 HA LYS A 64 3.459 0.490 -5.677 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.068 -1.470 -7.143 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.457 -0.833 -7.407 1.00 0.00 H new ATOM 0 HG2 LYS A 64 3.731 0.611 -9.275 1.00 0.00 H new ATOM 0 HG3 LYS A 64 4.861 -0.726 -9.193 1.00 0.00 H new ATOM 0 HD2 LYS A 64 1.890 -1.246 -9.454 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.849 -0.851 -10.867 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.447 -2.763 -9.793 1.00 0.00 H new ATOM 0 HE3 LYS A 64 2.908 -3.301 -9.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.070 -4.374 -11.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 2.081 -3.045 -11.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.724 -3.026 -11.978 1.00 0.00 H new ATOM 894 N PRO A 65 5.954 0.206 -5.494 1.00 0.00 N ATOM 895 CA PRO A 65 7.398 0.257 -5.250 1.00 0.00 C ATOM 896 C PRO A 65 8.183 -0.606 -6.233 1.00 0.00 C ATOM 897 O PRO A 65 7.662 -1.008 -7.273 1.00 0.00 O ATOM 898 CB PRO A 65 7.537 -0.291 -3.828 1.00 0.00 C ATOM 899 CG PRO A 65 6.340 -1.156 -3.636 1.00 0.00 C ATOM 900 CD PRO A 65 5.235 -0.516 -4.430 1.00 0.00 C ATOM 0 HA PRO A 65 7.797 1.264 -5.374 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.459 -0.860 -3.712 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.565 0.515 -3.094 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.532 -2.171 -3.983 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.073 -1.225 -2.581 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.552 -1.260 -4.840 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.639 0.160 -3.817 1.00 0.00 H new ATOM 908 N SER A 66 9.437 -0.887 -5.895 1.00 0.00 N ATOM 909 CA SER A 66 10.295 -1.700 -6.750 1.00 0.00 C ATOM 910 C SER A 66 11.419 -2.339 -5.941 1.00 0.00 C ATOM 911 O SER A 66 11.576 -2.067 -4.750 1.00 0.00 O ATOM 912 CB SER A 66 10.883 -0.847 -7.876 1.00 0.00 C ATOM 913 OG SER A 66 12.005 -1.483 -8.464 1.00 0.00 O ATOM 0 H SER A 66 9.882 -0.564 -5.036 1.00 0.00 H new ATOM 0 HA SER A 66 9.687 -2.494 -7.184 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.123 -0.668 -8.636 1.00 0.00 H new ATOM 0 HB3 SER A 66 11.177 0.127 -7.484 1.00 0.00 H new ATOM 0 HG SER A 66 12.362 -0.919 -9.182 1.00 0.00 H new ATOM 919 N CYS A 67 12.200 -3.191 -6.596 1.00 0.00 N ATOM 920 CA CYS A 67 13.311 -3.871 -5.940 1.00 0.00 C ATOM 921 C CYS A 67 14.570 -3.812 -6.800 1.00 0.00 C ATOM 922 O CYS A 67 14.585 -4.300 -7.930 1.00 0.00 O ATOM 923 CB CYS A 67 12.945 -5.328 -5.651 1.00 0.00 C ATOM 924 SG CYS A 67 11.277 -5.552 -4.953 1.00 0.00 S ATOM 0 H CYS A 67 12.084 -3.427 -7.581 1.00 0.00 H new ATOM 0 HA CYS A 67 13.512 -3.360 -4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 67 13.020 -5.900 -6.576 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.676 -5.744 -4.958 1.00 0.00 H new ATOM 929 N SER A 68 15.623 -3.211 -6.257 1.00 0.00 N ATOM 930 CA SER A 68 16.886 -3.085 -6.975 1.00 0.00 C ATOM 931 C SER A 68 17.975 -2.526 -6.065 1.00 0.00 C ATOM 932 O SER A 68 17.805 -1.476 -5.446 1.00 0.00 O ATOM 933 CB SER A 68 16.713 -2.181 -8.197 1.00 0.00 C ATOM 934 OG SER A 68 16.037 -0.983 -7.855 1.00 0.00 O ATOM 0 H SER A 68 15.627 -2.803 -5.322 1.00 0.00 H new ATOM 0 HA SER A 68 17.189 -4.078 -7.306 1.00 0.00 H new ATOM 0 HB2 SER A 68 17.690 -1.943 -8.618 1.00 0.00 H new ATOM 0 HB3 SER A 68 16.153 -2.710 -8.968 1.00 0.00 H new ATOM 0 HG SER A 68 16.505 -0.219 -8.251 1.00 0.00 H new ATOM 940 N GLY A 69 19.096 -3.237 -5.988 1.00 0.00 N ATOM 941 CA GLY A 69 20.198 -2.797 -5.152 1.00 0.00 C ATOM 942 C GLY A 69 21.013 -3.955 -4.611 1.00 0.00 C ATOM 943 O GLY A 69 20.531 -5.083 -4.498 1.00 0.00 O ATOM 0 H GLY A 69 19.261 -4.110 -6.490 1.00 0.00 H new ATOM 0 HA2 GLY A 69 20.847 -2.138 -5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 69 19.807 -2.211 -4.320 1.00 0.00 H new ATOM 947 N PRO A 70 22.280 -3.682 -4.266 1.00 0.00 N ATOM 948 CA PRO A 70 23.191 -4.698 -3.730 1.00 0.00 C ATOM 949 C PRO A 70 22.801 -5.141 -2.324 1.00 0.00 C ATOM 950 O PRO A 70 21.686 -4.887 -1.869 1.00 0.00 O ATOM 951 CB PRO A 70 24.545 -3.984 -3.709 1.00 0.00 C ATOM 952 CG PRO A 70 24.209 -2.536 -3.617 1.00 0.00 C ATOM 953 CD PRO A 70 22.921 -2.361 -4.373 1.00 0.00 C ATOM 0 HA PRO A 70 23.183 -5.609 -4.328 1.00 0.00 H new ATOM 0 HB2 PRO A 70 25.149 -4.305 -2.860 1.00 0.00 H new ATOM 0 HB3 PRO A 70 25.120 -4.200 -4.609 1.00 0.00 H new ATOM 0 HG2 PRO A 70 24.097 -2.227 -2.578 1.00 0.00 H new ATOM 0 HG3 PRO A 70 25.001 -1.923 -4.048 1.00 0.00 H new ATOM 0 HD2 PRO A 70 22.302 -1.577 -3.936 1.00 0.00 H new ATOM 0 HD3 PRO A 70 23.099 -2.084 -5.412 1.00 0.00 H new ATOM 961 N SER A 71 23.727 -5.806 -1.640 1.00 0.00 N ATOM 962 CA SER A 71 23.479 -6.288 -0.286 1.00 0.00 C ATOM 963 C SER A 71 23.645 -5.163 0.730 1.00 0.00 C ATOM 964 O SER A 71 23.866 -4.008 0.364 1.00 0.00 O ATOM 965 CB SER A 71 24.428 -7.439 0.050 1.00 0.00 C ATOM 966 OG SER A 71 24.774 -8.171 -1.113 1.00 0.00 O ATOM 0 H SER A 71 24.656 -6.023 -2.001 1.00 0.00 H new ATOM 0 HA SER A 71 22.451 -6.648 -0.238 1.00 0.00 H new ATOM 0 HB2 SER A 71 25.331 -7.046 0.518 1.00 0.00 H new ATOM 0 HB3 SER A 71 23.957 -8.103 0.775 1.00 0.00 H new ATOM 0 HG SER A 71 25.383 -8.900 -0.872 1.00 0.00 H new ATOM 972 N SER A 72 23.538 -5.508 2.009 1.00 0.00 N ATOM 973 CA SER A 72 23.673 -4.528 3.080 1.00 0.00 C ATOM 974 C SER A 72 25.005 -4.696 3.806 1.00 0.00 C ATOM 975 O SER A 72 25.793 -3.757 3.906 1.00 0.00 O ATOM 976 CB SER A 72 22.517 -4.664 4.073 1.00 0.00 C ATOM 977 OG SER A 72 22.640 -5.849 4.840 1.00 0.00 O ATOM 0 H SER A 72 23.358 -6.460 2.329 1.00 0.00 H new ATOM 0 HA SER A 72 23.645 -3.534 2.635 1.00 0.00 H new ATOM 0 HB2 SER A 72 22.499 -3.799 4.735 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.570 -4.673 3.534 1.00 0.00 H new ATOM 0 HG SER A 72 21.890 -5.912 5.468 1.00 0.00 H new ATOM 983 N GLY A 73 25.248 -5.902 4.312 1.00 0.00 N ATOM 984 CA GLY A 73 26.484 -6.172 5.022 1.00 0.00 C ATOM 985 C GLY A 73 27.670 -6.314 4.089 1.00 0.00 C ATOM 986 O GLY A 73 28.709 -6.851 4.473 1.00 0.00 O ATOM 0 H GLY A 73 24.611 -6.696 4.243 1.00 0.00 H new ATOM 0 HA2 GLY A 73 26.677 -5.365 5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 73 26.372 -7.087 5.604 1.00 0.00 H new TER 990 GLY A 73