USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 432 hydrogens (14 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 NoAdj-H: A 25 ASNHD21 : A 25 ASN ND2 : A 60 NAG C1 :(H bumps) USER MOD Set 1.1: A 16 HIS :FLIP no HD1:sc= -2.23 F(o=-3.9!,f=-2.3) USER MOD Set 1.2: A 45 GLN : amide:sc= -0.0549 K(o=-2.3,f=-4!) USER MOD Set 2.1: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 44 THR OG1 : rot 160:sc= -0.394 USER MOD Set 3.1: A 5 THR OG1 : rot -25:sc= 0.81 USER MOD Set 3.2: A 10 SER OG : rot 176:sc= 0.247 USER MOD Single : A 1 VAL N :NH3+ 129:sc= -0.0538 (180deg=-0.659) USER MOD Single : A 4 GLN : amide:sc=-0.00962 K(o=-0.0096,f=-0.51) USER MOD Single : A 9 ASN : amide:sc= -1.78 K(o=-1.8,f=-4.7!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0597 X(o=-0.06,f=-0.34) USER MOD Single : A 23 ASN : amide:sc= -0.329 K(o=-0.33,f=-2.8!) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.582 F(o=-2.1,f=-0.58) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 69:sc= 0.0108 USER MOD Single : A 31 SER OG : rot -175:sc= -0.374 USER MOD Single : A 37 ASN : amide:sc= -0.244 X(o=-0.24,f=-0.069) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -1.02 K(o=-1,f=-2) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 NAG O3 : rot 148:sc= 0.0309 USER MOD Single : A 60 NAG O4 : rot 180:sc= 0.029 USER MOD Single : A 60 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.240 -0.815 -15.238 1.00 0.00 N ATOM 2 CA VAL A 1 -1.450 -1.377 -14.103 1.00 0.00 C ATOM 3 C VAL A 1 -2.310 -2.355 -13.295 1.00 0.00 C ATOM 4 O VAL A 1 -3.475 -2.113 -13.047 1.00 0.00 O ATOM 5 CB VAL A 1 -1.062 -0.168 -13.247 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.304 0.379 -12.543 1.00 0.00 C ATOM 7 CG2 VAL A 1 -0.028 -0.594 -12.202 1.00 0.00 C ATOM 0 H1 VAL A 1 -2.168 0.222 -15.231 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.866 -1.182 -16.136 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.237 -1.093 -15.138 1.00 0.00 H new ATOM 0 HA VAL A 1 -0.574 -1.929 -14.444 1.00 0.00 H new ATOM 0 HB VAL A 1 -0.636 0.607 -13.885 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.028 1.240 -11.934 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -3.040 0.683 -13.287 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -2.731 -0.395 -11.905 1.00 0.00 H new ATOM 0 HG21 VAL A 1 0.249 0.266 -11.592 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -0.453 -1.369 -11.564 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.858 -0.983 -12.704 1.00 0.00 H new ATOM 19 N LEU A 2 -1.746 -3.459 -12.886 1.00 0.00 N ATOM 20 CA LEU A 2 -2.534 -4.451 -12.100 1.00 0.00 C ATOM 21 C LEU A 2 -1.726 -4.939 -10.894 1.00 0.00 C ATOM 22 O LEU A 2 -1.085 -5.970 -10.941 1.00 0.00 O ATOM 23 CB LEU A 2 -2.797 -5.602 -13.069 1.00 0.00 C ATOM 24 CG LEU A 2 -4.201 -5.458 -13.659 1.00 0.00 C ATOM 25 CD1 LEU A 2 -4.366 -6.433 -14.827 1.00 0.00 C ATOM 26 CD2 LEU A 2 -5.241 -5.773 -12.583 1.00 0.00 C ATOM 0 H LEU A 2 -0.775 -3.717 -13.062 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.458 -4.026 -11.709 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.053 -5.598 -13.866 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.704 -6.557 -12.551 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.343 -4.437 -14.014 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.366 -6.331 -15.248 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.625 -6.210 -15.595 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.224 -7.454 -14.472 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.242 -5.670 -13.003 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.099 -6.794 -12.228 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.124 -5.080 -11.750 1.00 0.00 H new ATOM 38 N VAL A 3 -1.757 -4.207 -9.815 1.00 0.00 N ATOM 39 CA VAL A 3 -0.995 -4.631 -8.605 1.00 0.00 C ATOM 40 C VAL A 3 -1.921 -5.378 -7.643 1.00 0.00 C ATOM 41 O VAL A 3 -2.633 -4.780 -6.862 1.00 0.00 O ATOM 42 CB VAL A 3 -0.500 -3.330 -7.972 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.416 -3.650 -6.789 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.275 -2.520 -9.013 1.00 0.00 C ATOM 0 H VAL A 3 -2.276 -3.334 -9.718 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.171 -5.303 -8.846 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.354 -2.750 -7.621 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.768 -2.721 -6.339 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.136 -4.226 -6.047 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.270 -4.231 -7.137 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.628 -1.592 -8.563 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.128 -3.101 -9.365 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.378 -2.289 -9.854 1.00 0.00 H new ATOM 54 N GLN A 4 -1.921 -6.681 -7.697 1.00 0.00 N ATOM 55 CA GLN A 4 -2.808 -7.463 -6.789 1.00 0.00 C ATOM 56 C GLN A 4 -2.047 -7.884 -5.529 1.00 0.00 C ATOM 57 O GLN A 4 -0.931 -8.359 -5.593 1.00 0.00 O ATOM 58 CB GLN A 4 -3.217 -8.694 -7.596 1.00 0.00 C ATOM 59 CG GLN A 4 -1.963 -9.430 -8.074 1.00 0.00 C ATOM 60 CD GLN A 4 -1.954 -9.483 -9.603 1.00 0.00 C ATOM 61 OE1 GLN A 4 -1.254 -8.724 -10.244 1.00 0.00 O ATOM 62 NE2 GLN A 4 -2.707 -10.352 -10.219 1.00 0.00 N ATOM 0 H GLN A 4 -1.346 -7.238 -8.329 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.670 -6.882 -6.461 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.829 -9.356 -6.984 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.825 -8.397 -8.450 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.070 -8.921 -7.712 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.943 -10.440 -7.664 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.295 -10.989 -9.682 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.708 -10.394 -11.238 1.00 0.00 H new ATOM 71 N THR A 5 -2.649 -7.717 -4.384 1.00 0.00 N ATOM 72 CA THR A 5 -1.968 -8.113 -3.117 1.00 0.00 C ATOM 73 C THR A 5 -2.761 -9.223 -2.426 1.00 0.00 C ATOM 74 O THR A 5 -3.974 -9.181 -2.356 1.00 0.00 O ATOM 75 CB THR A 5 -1.950 -6.850 -2.254 1.00 0.00 C ATOM 76 OG1 THR A 5 -3.234 -6.658 -1.675 1.00 0.00 O ATOM 77 CG2 THR A 5 -1.590 -5.637 -3.113 1.00 0.00 C ATOM 0 H THR A 5 -3.583 -7.324 -4.270 1.00 0.00 H new ATOM 0 HA THR A 5 -0.962 -8.494 -3.291 1.00 0.00 H new ATOM 0 HB THR A 5 -1.205 -6.962 -1.466 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.913 -7.087 -2.236 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.579 -4.741 -2.492 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.605 -5.784 -3.555 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.329 -5.520 -3.905 1.00 0.00 H new ATOM 85 N ARG A 6 -2.089 -10.217 -1.917 1.00 0.00 N ATOM 86 CA ARG A 6 -2.809 -11.330 -1.235 1.00 0.00 C ATOM 87 C ARG A 6 -1.870 -12.046 -0.261 1.00 0.00 C ATOM 88 O ARG A 6 -1.291 -13.065 -0.578 1.00 0.00 O ATOM 89 CB ARG A 6 -3.238 -12.271 -2.361 1.00 0.00 C ATOM 90 CG ARG A 6 -4.145 -13.365 -1.796 1.00 0.00 C ATOM 91 CD ARG A 6 -3.726 -14.720 -2.369 1.00 0.00 C ATOM 92 NE ARG A 6 -4.382 -14.792 -3.704 1.00 0.00 N ATOM 93 CZ ARG A 6 -4.649 -15.952 -4.240 1.00 0.00 C ATOM 94 NH1 ARG A 6 -3.682 -16.696 -4.701 1.00 0.00 N ATOM 95 NH2 ARG A 6 -5.884 -16.367 -4.313 1.00 0.00 N ATOM 0 H ARG A 6 -1.073 -10.308 -1.943 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.661 -10.979 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.764 -11.712 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.361 -12.717 -2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.078 -13.382 -0.708 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.185 -13.157 -2.049 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.642 -14.793 -2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.050 -15.538 -1.725 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.623 -13.934 -4.200 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.717 -16.372 -4.643 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.891 -17.602 -5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.640 -15.785 -3.951 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.094 -17.273 -4.732 1.00 0.00 H new ATOM 109 N GLY A 7 -1.715 -11.519 0.923 1.00 0.00 N ATOM 110 CA GLY A 7 -0.815 -12.166 1.914 1.00 0.00 C ATOM 111 C GLY A 7 -0.504 -11.176 3.038 1.00 0.00 C ATOM 112 O GLY A 7 -0.295 -11.555 4.173 1.00 0.00 O ATOM 0 H GLY A 7 -2.174 -10.667 1.245 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.287 -13.060 2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.108 -12.486 1.430 1.00 0.00 H new ATOM 116 N GLY A 8 -0.474 -9.908 2.731 1.00 0.00 N ATOM 117 CA GLY A 8 -0.179 -8.895 3.783 1.00 0.00 C ATOM 118 C GLY A 8 -1.438 -8.647 4.618 1.00 0.00 C ATOM 119 O GLY A 8 -1.990 -9.554 5.208 1.00 0.00 O ATOM 0 H GLY A 8 -0.641 -9.530 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.632 -9.244 4.422 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.155 -7.965 3.324 1.00 0.00 H new ATOM 123 N ASN A 9 -1.899 -7.427 4.669 1.00 0.00 N ATOM 124 CA ASN A 9 -3.124 -7.127 5.465 1.00 0.00 C ATOM 125 C ASN A 9 -4.311 -6.865 4.533 1.00 0.00 C ATOM 126 O ASN A 9 -5.153 -6.033 4.805 1.00 0.00 O ATOM 127 CB ASN A 9 -2.782 -5.868 6.262 1.00 0.00 C ATOM 128 CG ASN A 9 -3.393 -5.970 7.661 1.00 0.00 C ATOM 129 OD1 ASN A 9 -3.949 -6.988 8.022 1.00 0.00 O ATOM 130 ND2 ASN A 9 -3.313 -4.950 8.471 1.00 0.00 N ATOM 0 H ASN A 9 -1.482 -6.626 4.195 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.406 -7.956 6.114 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.701 -5.752 6.333 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -3.164 -4.985 5.750 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.717 -5.008 9.406 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.846 -4.095 8.169 1.00 0.00 H new ATOM 137 N SER A 10 -4.382 -7.570 3.435 1.00 0.00 N ATOM 138 CA SER A 10 -5.517 -7.361 2.486 1.00 0.00 C ATOM 139 C SER A 10 -6.378 -8.623 2.407 1.00 0.00 C ATOM 140 O SER A 10 -7.421 -8.638 1.783 1.00 0.00 O ATOM 141 CB SER A 10 -4.863 -7.068 1.133 1.00 0.00 C ATOM 142 OG SER A 10 -3.452 -7.208 1.241 1.00 0.00 O ATOM 0 H SER A 10 -3.706 -8.280 3.154 1.00 0.00 H new ATOM 0 HA SER A 10 -6.172 -6.549 2.801 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.249 -7.751 0.376 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.114 -6.058 0.808 1.00 0.00 H new ATOM 0 HG SER A 10 -3.043 -7.089 0.359 1.00 0.00 H new ATOM 148 N ASN A 11 -5.952 -9.679 3.038 1.00 0.00 N ATOM 149 CA ASN A 11 -6.743 -10.942 3.008 1.00 0.00 C ATOM 150 C ASN A 11 -7.184 -11.269 1.579 1.00 0.00 C ATOM 151 O ASN A 11 -8.175 -11.937 1.364 1.00 0.00 O ATOM 152 CB ASN A 11 -7.960 -10.664 3.889 1.00 0.00 C ATOM 153 CG ASN A 11 -7.557 -10.769 5.361 1.00 0.00 C ATOM 154 OD1 ASN A 11 -6.888 -9.900 5.882 1.00 0.00 O ATOM 155 ND2 ASN A 11 -7.938 -11.806 6.057 1.00 0.00 N ATOM 0 H ASN A 11 -5.087 -9.724 3.576 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.164 -11.795 3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.355 -9.670 3.679 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.754 -11.377 3.666 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.674 -11.886 7.039 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.500 -12.536 5.619 1.00 0.00 H new ATOM 162 N GLY A 12 -6.457 -10.808 0.598 1.00 0.00 N ATOM 163 CA GLY A 12 -6.841 -11.100 -0.811 1.00 0.00 C ATOM 164 C GLY A 12 -7.538 -9.879 -1.415 1.00 0.00 C ATOM 165 O GLY A 12 -8.714 -9.910 -1.717 1.00 0.00 O ATOM 0 H GLY A 12 -5.615 -10.243 0.712 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.956 -11.352 -1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.504 -11.965 -0.847 1.00 0.00 H new ATOM 169 N ALA A 13 -6.820 -8.805 -1.596 1.00 0.00 N ATOM 170 CA ALA A 13 -7.441 -7.583 -2.182 1.00 0.00 C ATOM 171 C ALA A 13 -6.499 -6.960 -3.214 1.00 0.00 C ATOM 172 O ALA A 13 -5.461 -7.506 -3.529 1.00 0.00 O ATOM 173 CB ALA A 13 -7.644 -6.636 -0.999 1.00 0.00 C ATOM 0 H ALA A 13 -5.830 -8.720 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.378 -7.799 -2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.099 -5.709 -1.349 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.298 -7.106 -0.264 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.680 -6.416 -0.539 1.00 0.00 H new ATOM 179 N LEU A 14 -6.849 -5.821 -3.744 1.00 0.00 N ATOM 180 CA LEU A 14 -5.969 -5.168 -4.755 1.00 0.00 C ATOM 181 C LEU A 14 -5.500 -3.803 -4.243 1.00 0.00 C ATOM 182 O LEU A 14 -6.215 -3.113 -3.547 1.00 0.00 O ATOM 183 CB LEU A 14 -6.843 -5.004 -5.998 1.00 0.00 C ATOM 184 CG LEU A 14 -6.036 -5.384 -7.243 1.00 0.00 C ATOM 185 CD1 LEU A 14 -6.481 -6.762 -7.738 1.00 0.00 C ATOM 186 CD2 LEU A 14 -6.270 -4.345 -8.342 1.00 0.00 C ATOM 0 H LEU A 14 -7.706 -5.314 -3.521 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.074 -5.754 -4.963 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.728 -5.635 -5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.191 -3.974 -6.078 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.975 -5.413 -6.993 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.907 -7.033 -8.624 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.312 -7.502 -6.956 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.542 -6.734 -7.987 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.695 -4.616 -9.228 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.330 -4.313 -8.593 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.951 -3.364 -7.989 1.00 0.00 H new ATOM 198 N CYS A 15 -4.304 -3.411 -4.583 1.00 0.00 N ATOM 199 CA CYS A 15 -3.790 -2.091 -4.116 1.00 0.00 C ATOM 200 C CYS A 15 -4.782 -0.980 -4.472 1.00 0.00 C ATOM 201 O CYS A 15 -5.543 -1.091 -5.413 1.00 0.00 O ATOM 202 CB CYS A 15 -2.476 -1.891 -4.868 1.00 0.00 C ATOM 203 SG CYS A 15 -1.537 -0.559 -4.089 1.00 0.00 S ATOM 0 H CYS A 15 -3.659 -3.947 -5.164 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.653 -2.061 -3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.895 -2.813 -4.860 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.675 -1.649 -5.912 1.00 0.00 H new ATOM 208 N HIS A 16 -4.776 0.095 -3.730 1.00 0.00 N ATOM 209 CA HIS A 16 -5.715 1.212 -4.035 1.00 0.00 C ATOM 210 C HIS A 16 -4.943 2.425 -4.547 1.00 0.00 C ATOM 211 O HIS A 16 -3.743 2.530 -4.391 1.00 0.00 O ATOM 212 CB HIS A 16 -6.393 1.554 -2.715 1.00 0.00 C ATOM 213 CG HIS A 16 -7.588 2.428 -2.977 1.00 0.00 C ATOM 214 ND1 HIS A 16 -8.750 2.216 -3.677 1.00 0.00 N flip ATOM 215 CD2 HIS A 16 -7.671 3.724 -2.492 1.00 0.00 C flip ATOM 216 CE1 HIS A 16 -9.541 3.361 -3.629 1.00 0.00 C flip ATOM 217 NE2 HIS A 16 -8.841 4.238 -2.903 1.00 0.00 N flip ATOM 0 H HIS A 16 -4.164 0.247 -2.929 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.435 0.930 -4.803 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.701 0.641 -2.205 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.692 2.066 -2.056 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.928 4.229 -1.892 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -10.511 3.509 -4.081 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.157 5.183 -2.687 1.00 0.00 H new ATOM 225 N PHE A 17 -5.634 3.345 -5.149 1.00 0.00 N ATOM 226 CA PHE A 17 -4.962 4.567 -5.672 1.00 0.00 C ATOM 227 C PHE A 17 -5.933 5.761 -5.647 1.00 0.00 C ATOM 228 O PHE A 17 -6.976 5.710 -6.268 1.00 0.00 O ATOM 229 CB PHE A 17 -4.576 4.221 -7.109 1.00 0.00 C ATOM 230 CG PHE A 17 -3.336 3.357 -7.100 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.185 3.791 -6.434 1.00 0.00 C ATOM 232 CD2 PHE A 17 -3.340 2.120 -7.756 1.00 0.00 C ATOM 233 CE1 PHE A 17 -1.036 2.989 -6.424 1.00 0.00 C ATOM 234 CE2 PHE A 17 -2.192 1.318 -7.746 1.00 0.00 C ATOM 235 CZ PHE A 17 -1.040 1.753 -7.080 1.00 0.00 C ATOM 0 H PHE A 17 -6.641 3.306 -5.304 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.096 4.850 -5.073 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.395 3.696 -7.601 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.394 5.133 -7.678 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.182 4.745 -5.927 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.229 1.784 -8.270 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.147 3.325 -5.910 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.195 0.364 -8.252 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.155 1.135 -7.073 1.00 0.00 H new ATOM 245 N PRO A 18 -5.562 6.806 -4.947 1.00 0.00 N ATOM 246 CA PRO A 18 -4.286 6.846 -4.195 1.00 0.00 C ATOM 247 C PRO A 18 -4.391 5.966 -2.948 1.00 0.00 C ATOM 248 O PRO A 18 -5.306 5.179 -2.811 1.00 0.00 O ATOM 249 CB PRO A 18 -4.182 8.324 -3.802 1.00 0.00 C ATOM 250 CG PRO A 18 -5.426 9.062 -4.338 1.00 0.00 C ATOM 251 CD PRO A 18 -6.407 8.019 -4.886 1.00 0.00 C ATOM 0 HA PRO A 18 -3.425 6.485 -4.758 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.120 8.424 -2.718 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.274 8.763 -4.215 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.894 9.643 -3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.142 9.765 -5.122 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.268 7.884 -4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.793 8.297 -5.867 1.00 0.00 H new ATOM 259 N PHE A 19 -3.473 6.099 -2.035 1.00 0.00 N ATOM 260 CA PHE A 19 -3.540 5.278 -0.798 1.00 0.00 C ATOM 261 C PHE A 19 -2.910 6.049 0.372 1.00 0.00 C ATOM 262 O PHE A 19 -1.707 6.186 0.475 1.00 0.00 O ATOM 263 CB PHE A 19 -2.791 3.978 -1.155 1.00 0.00 C ATOM 264 CG PHE A 19 -1.536 3.795 -0.335 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.629 3.343 0.980 1.00 0.00 C ATOM 266 CD2 PHE A 19 -0.283 4.047 -0.901 1.00 0.00 C ATOM 267 CE1 PHE A 19 -0.469 3.142 1.736 1.00 0.00 C ATOM 268 CE2 PHE A 19 0.878 3.843 -0.152 1.00 0.00 C ATOM 269 CZ PHE A 19 0.786 3.391 1.169 1.00 0.00 C ATOM 0 H PHE A 19 -2.681 6.739 -2.092 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.555 5.050 -0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.452 3.126 -0.998 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.532 3.990 -2.214 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.598 3.148 1.416 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.213 4.400 -1.919 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.542 2.795 2.756 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.846 4.034 -0.592 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.683 3.234 1.750 1.00 0.00 H new ATOM 279 N LEU A 20 -3.726 6.569 1.247 1.00 0.00 N ATOM 280 CA LEU A 20 -3.186 7.338 2.402 1.00 0.00 C ATOM 281 C LEU A 20 -2.335 6.426 3.281 1.00 0.00 C ATOM 282 O LEU A 20 -2.608 5.256 3.416 1.00 0.00 O ATOM 283 CB LEU A 20 -4.418 7.818 3.171 1.00 0.00 C ATOM 284 CG LEU A 20 -4.261 9.298 3.519 1.00 0.00 C ATOM 285 CD1 LEU A 20 -5.604 9.854 3.994 1.00 0.00 C ATOM 286 CD2 LEU A 20 -3.225 9.457 4.631 1.00 0.00 C ATOM 0 H LEU A 20 -4.743 6.494 1.212 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.553 8.168 2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.315 7.669 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.542 7.231 4.081 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.931 9.844 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.493 10.910 4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.344 9.743 3.202 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.933 9.306 4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.115 10.513 4.877 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.553 8.911 5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.267 9.061 4.295 1.00 0.00 H new ATOM 298 N TYR A 21 -1.307 6.949 3.881 1.00 0.00 N ATOM 299 CA TYR A 21 -0.456 6.099 4.759 1.00 0.00 C ATOM 300 C TYR A 21 0.154 6.951 5.872 1.00 0.00 C ATOM 301 O TYR A 21 1.123 7.656 5.666 1.00 0.00 O ATOM 302 CB TYR A 21 0.627 5.530 3.843 1.00 0.00 C ATOM 303 CG TYR A 21 1.694 4.877 4.687 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.330 4.097 5.791 1.00 0.00 C ATOM 305 CD2 TYR A 21 3.046 5.055 4.371 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.318 3.494 6.579 1.00 0.00 C ATOM 307 CE2 TYR A 21 4.034 4.453 5.160 1.00 0.00 C ATOM 308 CZ TYR A 21 3.671 3.672 6.263 1.00 0.00 C ATOM 309 OH TYR A 21 4.644 3.078 7.040 1.00 0.00 O ATOM 0 H TYR A 21 -1.018 7.924 3.804 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.021 5.303 5.244 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.194 4.803 3.155 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.061 6.324 3.236 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.287 3.960 6.035 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.327 5.656 3.519 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.037 2.892 7.430 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.077 4.592 4.917 1.00 0.00 H new ATOM 0 HH TYR A 21 5.529 3.301 6.683 1.00 0.00 H new ATOM 319 N ASN A 22 -0.410 6.904 7.047 1.00 0.00 N ATOM 320 CA ASN A 22 0.133 7.722 8.169 1.00 0.00 C ATOM 321 C ASN A 22 -0.067 9.209 7.869 1.00 0.00 C ATOM 322 O ASN A 22 0.811 10.019 8.087 1.00 0.00 O ATOM 323 CB ASN A 22 1.623 7.382 8.227 1.00 0.00 C ATOM 324 CG ASN A 22 1.958 6.782 9.594 1.00 0.00 C ATOM 325 OD1 ASN A 22 1.499 7.263 10.611 1.00 0.00 O ATOM 326 ND2 ASN A 22 2.745 5.744 9.661 1.00 0.00 N ATOM 0 H ASN A 22 -1.224 6.335 7.279 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.365 7.513 9.116 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.877 6.676 7.436 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.218 8.279 8.056 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.975 5.336 10.567 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.130 5.340 8.807 1.00 0.00 H new ATOM 333 N ASN A 23 -1.215 9.570 7.357 1.00 0.00 N ATOM 334 CA ASN A 23 -1.470 11.003 7.030 1.00 0.00 C ATOM 335 C ASN A 23 -0.629 11.409 5.819 1.00 0.00 C ATOM 336 O ASN A 23 -0.478 12.575 5.512 1.00 0.00 O ATOM 337 CB ASN A 23 -1.047 11.789 8.273 1.00 0.00 C ATOM 338 CG ASN A 23 -2.109 12.843 8.595 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.899 13.205 7.744 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.161 13.352 9.794 1.00 0.00 N ATOM 0 H ASN A 23 -1.986 8.934 7.152 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.514 11.193 6.779 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.922 11.113 9.119 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.083 12.269 8.103 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.865 14.055 10.020 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.498 13.047 10.507 1.00 0.00 H new ATOM 347 N HIS A 24 -0.085 10.446 5.126 1.00 0.00 N ATOM 348 CA HIS A 24 0.744 10.758 3.928 1.00 0.00 C ATOM 349 C HIS A 24 0.106 10.133 2.686 1.00 0.00 C ATOM 350 O HIS A 24 0.243 8.954 2.435 1.00 0.00 O ATOM 351 CB HIS A 24 2.106 10.126 4.211 1.00 0.00 C ATOM 352 CG HIS A 24 2.665 10.688 5.490 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.216 10.085 6.594 1.00 0.00 N flip ATOM 354 CD2 HIS A 24 2.701 12.051 5.747 1.00 0.00 C flip ATOM 355 CE1 HIS A 24 3.588 11.053 7.522 1.00 0.00 C flip ATOM 356 NE2 HIS A 24 3.256 12.220 6.962 1.00 0.00 N flip ATOM 0 H HIS A 24 -0.180 9.453 5.339 1.00 0.00 H new ATOM 0 HA HIS A 24 0.829 11.829 3.744 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.007 9.043 4.290 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.789 10.324 3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.348 12.834 5.092 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.046 10.895 8.487 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.405 13.128 7.402 1.00 0.00 H new ATOM 364 N ASN A 25 -0.599 10.913 1.915 1.00 0.00 N ATOM 365 CA ASN A 25 -1.256 10.358 0.697 1.00 0.00 C ATOM 366 C ASN A 25 -0.206 9.887 -0.314 1.00 0.00 C ATOM 367 O ASN A 25 0.524 10.676 -0.882 1.00 0.00 O ATOM 368 CB ASN A 25 -2.070 11.518 0.129 1.00 0.00 C ATOM 369 CG ASN A 25 -3.525 11.381 0.578 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.089 10.303 0.564 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.136 12.468 0.976 1.00 0.00 N ATOM 0 H ASN A 25 -0.749 11.909 2.074 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.879 9.492 0.923 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.659 12.468 0.472 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.012 11.520 -0.959 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.641 13.360 0.978 1.00 0.00 H new ATOM 377 N TYR A 26 -0.132 8.604 -0.547 1.00 0.00 N ATOM 378 CA TYR A 26 0.863 8.076 -1.523 1.00 0.00 C ATOM 379 C TYR A 26 0.152 7.585 -2.786 1.00 0.00 C ATOM 380 O TYR A 26 -0.647 6.670 -2.743 1.00 0.00 O ATOM 381 CB TYR A 26 1.539 6.905 -0.809 1.00 0.00 C ATOM 382 CG TYR A 26 2.691 7.414 0.022 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.930 7.669 -0.578 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.522 7.629 1.394 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.999 8.137 0.195 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.590 8.098 2.167 1.00 0.00 C ATOM 387 CZ TYR A 26 4.829 8.352 1.567 1.00 0.00 C ATOM 388 OH TYR A 26 5.882 8.813 2.330 1.00 0.00 O ATOM 0 H TYR A 26 -0.719 7.898 -0.102 1.00 0.00 H new ATOM 0 HA TYR A 26 1.580 8.837 -1.831 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.819 6.389 -0.173 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.897 6.179 -1.539 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.061 7.505 -1.637 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.566 7.433 1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.955 8.332 -0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.458 8.264 3.226 1.00 0.00 H new ATOM 0 HH TYR A 26 5.594 8.909 3.262 1.00 0.00 H new ATOM 398 N THR A 27 0.437 8.181 -3.911 1.00 0.00 N ATOM 399 CA THR A 27 -0.225 7.738 -5.171 1.00 0.00 C ATOM 400 C THR A 27 0.556 6.576 -5.790 1.00 0.00 C ATOM 401 O THR A 27 0.297 6.162 -6.902 1.00 0.00 O ATOM 402 CB THR A 27 -0.193 8.960 -6.091 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.719 10.084 -5.402 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.033 8.682 -7.338 1.00 0.00 C ATOM 0 H THR A 27 1.097 8.952 -4.013 1.00 0.00 H new ATOM 0 HA THR A 27 -1.243 7.386 -5.004 1.00 0.00 H new ATOM 0 HB THR A 27 0.835 9.166 -6.387 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.697 10.868 -5.990 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.010 9.553 -7.994 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.626 7.820 -7.866 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.062 8.475 -7.045 1.00 0.00 H new ATOM 412 N ASP A 28 1.512 6.050 -5.075 1.00 0.00 N ATOM 413 CA ASP A 28 2.313 4.916 -5.617 1.00 0.00 C ATOM 414 C ASP A 28 2.777 4.005 -4.478 1.00 0.00 C ATOM 415 O ASP A 28 2.368 4.155 -3.343 1.00 0.00 O ATOM 416 CB ASP A 28 3.509 5.572 -6.306 1.00 0.00 C ATOM 417 CG ASP A 28 4.358 6.306 -5.266 1.00 0.00 C ATOM 418 OD1 ASP A 28 4.787 5.664 -4.321 1.00 0.00 O ATOM 419 OD2 ASP A 28 4.564 7.496 -5.431 1.00 0.00 O ATOM 0 H ASP A 28 1.773 6.357 -4.138 1.00 0.00 H new ATOM 0 HA ASP A 28 1.740 4.294 -6.304 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.109 4.817 -6.813 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.165 6.271 -7.069 1.00 0.00 H new ATOM 424 N CYS A 29 3.628 3.063 -4.772 1.00 0.00 N ATOM 425 CA CYS A 29 4.121 2.140 -3.710 1.00 0.00 C ATOM 426 C CYS A 29 5.284 2.781 -2.952 1.00 0.00 C ATOM 427 O CYS A 29 5.915 3.702 -3.430 1.00 0.00 O ATOM 428 CB CYS A 29 4.594 0.897 -4.461 1.00 0.00 C ATOM 429 SG CYS A 29 3.308 0.382 -5.627 1.00 0.00 S ATOM 0 H CYS A 29 4.005 2.891 -5.704 1.00 0.00 H new ATOM 0 HA CYS A 29 3.352 1.907 -2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.521 1.110 -4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.808 0.092 -3.758 1.00 0.00 H new ATOM 434 N THR A 30 5.576 2.301 -1.776 1.00 0.00 N ATOM 435 CA THR A 30 6.701 2.887 -0.999 1.00 0.00 C ATOM 436 C THR A 30 7.390 1.809 -0.160 1.00 0.00 C ATOM 437 O THR A 30 6.771 0.862 0.282 1.00 0.00 O ATOM 438 CB THR A 30 6.050 3.934 -0.097 1.00 0.00 C ATOM 439 OG1 THR A 30 7.032 4.495 0.762 1.00 0.00 O ATOM 440 CG2 THR A 30 4.954 3.273 0.740 1.00 0.00 C ATOM 0 H THR A 30 5.086 1.531 -1.321 1.00 0.00 H new ATOM 0 HA THR A 30 7.466 3.319 -1.644 1.00 0.00 H new ATOM 0 HB THR A 30 5.613 4.722 -0.710 1.00 0.00 H new ATOM 0 HG1 THR A 30 7.657 5.035 0.235 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.488 4.019 1.384 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.201 2.843 0.079 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.390 2.485 1.354 1.00 0.00 H new ATOM 448 N SER A 31 8.669 1.946 0.057 1.00 0.00 N ATOM 449 CA SER A 31 9.402 0.932 0.864 1.00 0.00 C ATOM 450 C SER A 31 9.832 1.536 2.207 1.00 0.00 C ATOM 451 O SER A 31 10.828 1.146 2.783 1.00 0.00 O ATOM 452 CB SER A 31 10.628 0.575 0.021 1.00 0.00 C ATOM 453 OG SER A 31 11.302 1.766 -0.362 1.00 0.00 O ATOM 0 H SER A 31 9.238 2.718 -0.290 1.00 0.00 H new ATOM 0 HA SER A 31 8.790 0.059 1.090 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.299 -0.069 0.590 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.324 0.016 -0.864 1.00 0.00 H new ATOM 0 HG SER A 31 12.041 1.544 -0.966 1.00 0.00 H new ATOM 459 N GLU A 32 9.091 2.490 2.704 1.00 0.00 N ATOM 460 CA GLU A 32 9.464 3.122 4.004 1.00 0.00 C ATOM 461 C GLU A 32 9.116 2.195 5.168 1.00 0.00 C ATOM 462 O GLU A 32 9.553 2.388 6.285 1.00 0.00 O ATOM 463 CB GLU A 32 8.632 4.400 4.074 1.00 0.00 C ATOM 464 CG GLU A 32 9.490 5.592 3.646 1.00 0.00 C ATOM 465 CD GLU A 32 9.983 5.379 2.213 1.00 0.00 C ATOM 466 OE1 GLU A 32 10.864 4.556 2.026 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.471 6.045 1.327 1.00 0.00 O ATOM 0 H GLU A 32 8.246 2.859 2.268 1.00 0.00 H new ATOM 0 HA GLU A 32 10.533 3.324 4.070 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.760 4.315 3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.262 4.550 5.088 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.910 6.512 3.709 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.339 5.704 4.321 1.00 0.00 H new ATOM 474 N GLY A 33 8.335 1.192 4.909 1.00 0.00 N ATOM 475 CA GLY A 33 7.952 0.243 5.990 1.00 0.00 C ATOM 476 C GLY A 33 8.561 -1.128 5.700 1.00 0.00 C ATOM 477 O GLY A 33 8.147 -2.131 6.245 1.00 0.00 O ATOM 0 H GLY A 33 7.941 0.984 3.991 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.302 0.612 6.954 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.867 0.165 6.053 1.00 0.00 H new ATOM 481 N ARG A 34 9.538 -1.180 4.836 1.00 0.00 N ATOM 482 CA ARG A 34 10.167 -2.489 4.503 1.00 0.00 C ATOM 483 C ARG A 34 11.616 -2.532 4.987 1.00 0.00 C ATOM 484 O ARG A 34 12.251 -1.514 5.183 1.00 0.00 O ATOM 485 CB ARG A 34 10.106 -2.566 2.981 1.00 0.00 C ATOM 486 CG ARG A 34 8.659 -2.346 2.533 1.00 0.00 C ATOM 487 CD ARG A 34 8.428 -3.031 1.187 1.00 0.00 C ATOM 488 NE ARG A 34 8.830 -4.449 1.406 1.00 0.00 N ATOM 489 CZ ARG A 34 8.133 -5.207 2.208 1.00 0.00 C ATOM 490 NH1 ARG A 34 7.061 -5.810 1.770 1.00 0.00 N ATOM 491 NH2 ARG A 34 8.507 -5.363 3.448 1.00 0.00 N ATOM 0 H ARG A 34 9.927 -0.374 4.347 1.00 0.00 H new ATOM 0 HA ARG A 34 9.659 -3.326 4.982 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.757 -1.812 2.539 1.00 0.00 H new ATOM 0 HB3 ARG A 34 10.464 -3.537 2.638 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.972 -2.747 3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 34 8.452 -1.279 2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.384 -2.959 0.881 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.024 -2.568 0.400 1.00 0.00 H new ATOM 0 HE ARG A 34 9.649 -4.827 0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.768 -5.689 0.801 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.517 -6.402 2.397 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.344 -4.892 3.791 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.962 -5.955 4.074 1.00 0.00 H new ATOM 505 N ARG A 35 12.143 -3.708 5.182 1.00 0.00 N ATOM 506 CA ARG A 35 13.550 -3.830 5.655 1.00 0.00 C ATOM 507 C ARG A 35 14.422 -4.447 4.559 1.00 0.00 C ATOM 508 O ARG A 35 15.478 -4.986 4.827 1.00 0.00 O ATOM 509 CB ARG A 35 13.478 -4.765 6.864 1.00 0.00 C ATOM 510 CG ARG A 35 13.045 -3.974 8.098 1.00 0.00 C ATOM 511 CD ARG A 35 14.253 -3.238 8.679 1.00 0.00 C ATOM 512 NE ARG A 35 14.000 -1.800 8.380 1.00 0.00 N ATOM 513 CZ ARG A 35 15.002 -0.990 8.174 1.00 0.00 C ATOM 514 NH1 ARG A 35 15.997 -0.955 9.017 1.00 0.00 N ATOM 515 NH2 ARG A 35 15.009 -0.214 7.124 1.00 0.00 N ATOM 0 H ARG A 35 11.658 -4.593 5.034 1.00 0.00 H new ATOM 0 HA ARG A 35 13.987 -2.864 5.907 1.00 0.00 H new ATOM 0 HB2 ARG A 35 12.772 -5.572 6.671 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.450 -5.227 7.038 1.00 0.00 H new ATOM 0 HG2 ARG A 35 12.265 -3.261 7.831 1.00 0.00 H new ATOM 0 HG3 ARG A 35 12.621 -4.646 8.844 1.00 0.00 H new ATOM 0 HD2 ARG A 35 14.343 -3.410 9.752 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.182 -3.580 8.223 1.00 0.00 H new ATOM 0 HE ARG A 35 13.043 -1.449 8.336 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.992 -1.561 9.837 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.780 -0.322 8.856 1.00 0.00 H new ATOM 0 HH21 ARG A 35 14.231 -0.241 6.465 1.00 0.00 H new ATOM 0 HH22 ARG A 35 15.792 0.419 6.963 1.00 0.00 H new ATOM 529 N ASP A 36 13.992 -4.380 3.328 1.00 0.00 N ATOM 530 CA ASP A 36 14.808 -4.978 2.230 1.00 0.00 C ATOM 531 C ASP A 36 14.959 -3.993 1.065 1.00 0.00 C ATOM 532 O ASP A 36 16.006 -3.407 0.875 1.00 0.00 O ATOM 533 CB ASP A 36 14.049 -6.237 1.786 1.00 0.00 C ATOM 534 CG ASP A 36 12.537 -6.012 1.891 1.00 0.00 C ATOM 535 OD1 ASP A 36 12.054 -5.869 3.003 1.00 0.00 O ATOM 536 OD2 ASP A 36 11.888 -5.987 0.858 1.00 0.00 O ATOM 0 H ASP A 36 13.119 -3.941 3.036 1.00 0.00 H new ATOM 0 HA ASP A 36 15.817 -5.217 2.566 1.00 0.00 H new ATOM 0 HB2 ASP A 36 14.316 -6.487 0.759 1.00 0.00 H new ATOM 0 HB3 ASP A 36 14.341 -7.084 2.407 1.00 0.00 H new ATOM 541 N ASN A 37 13.932 -3.809 0.280 1.00 0.00 N ATOM 542 CA ASN A 37 14.038 -2.866 -0.870 1.00 0.00 C ATOM 543 C ASN A 37 12.724 -2.834 -1.657 1.00 0.00 C ATOM 544 O ASN A 37 12.328 -1.811 -2.180 1.00 0.00 O ATOM 545 CB ASN A 37 15.163 -3.429 -1.740 1.00 0.00 C ATOM 546 CG ASN A 37 15.912 -2.278 -2.411 1.00 0.00 C ATOM 547 OD1 ASN A 37 16.112 -2.285 -3.610 1.00 0.00 O ATOM 548 ND2 ASN A 37 16.339 -1.282 -1.684 1.00 0.00 N ATOM 0 H ASN A 37 13.028 -4.269 0.385 1.00 0.00 H new ATOM 0 HA ASN A 37 14.239 -1.845 -0.546 1.00 0.00 H new ATOM 0 HB2 ASN A 37 15.849 -4.017 -1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 37 14.753 -4.099 -2.495 1.00 0.00 H new ATOM 0 HD21 ASN A 37 16.841 -0.509 -2.122 1.00 0.00 H new ATOM 0 HD22 ASN A 37 16.171 -1.276 -0.678 1.00 0.00 H new ATOM 555 N MET A 38 12.048 -3.946 -1.748 1.00 0.00 N ATOM 556 CA MET A 38 10.762 -3.978 -2.503 1.00 0.00 C ATOM 557 C MET A 38 9.857 -2.826 -2.060 1.00 0.00 C ATOM 558 O MET A 38 10.220 -2.030 -1.216 1.00 0.00 O ATOM 559 CB MET A 38 10.132 -5.327 -2.155 1.00 0.00 C ATOM 560 CG MET A 38 10.405 -6.320 -3.286 1.00 0.00 C ATOM 561 SD MET A 38 11.141 -7.825 -2.604 1.00 0.00 S ATOM 562 CE MET A 38 9.651 -8.849 -2.661 1.00 0.00 C ATOM 0 H MET A 38 12.330 -4.834 -1.333 1.00 0.00 H new ATOM 0 HA MET A 38 10.910 -3.865 -3.577 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.544 -5.703 -1.218 1.00 0.00 H new ATOM 0 HB3 MET A 38 9.058 -5.212 -2.008 1.00 0.00 H new ATOM 0 HG2 MET A 38 9.477 -6.560 -3.806 1.00 0.00 H new ATOM 0 HG3 MET A 38 11.076 -5.875 -4.021 1.00 0.00 H new ATOM 0 HE1 MET A 38 9.878 -9.844 -2.278 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.873 -8.393 -2.049 1.00 0.00 H new ATOM 0 HE3 MET A 38 9.303 -8.928 -3.691 1.00 0.00 H new ATOM 572 N LYS A 39 8.683 -2.727 -2.623 1.00 0.00 N ATOM 573 CA LYS A 39 7.762 -1.622 -2.233 1.00 0.00 C ATOM 574 C LYS A 39 6.349 -2.165 -1.993 1.00 0.00 C ATOM 575 O LYS A 39 5.825 -2.938 -2.771 1.00 0.00 O ATOM 576 CB LYS A 39 7.774 -0.665 -3.426 1.00 0.00 C ATOM 577 CG LYS A 39 8.034 0.760 -2.942 1.00 0.00 C ATOM 578 CD LYS A 39 9.035 1.441 -3.878 1.00 0.00 C ATOM 579 CE LYS A 39 10.461 1.133 -3.413 1.00 0.00 C ATOM 580 NZ LYS A 39 11.288 1.211 -4.651 1.00 0.00 N ATOM 0 H LYS A 39 8.323 -3.363 -3.335 1.00 0.00 H new ATOM 0 HA LYS A 39 8.071 -1.132 -1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.545 -0.964 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.820 -0.712 -3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.101 1.323 -2.918 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.424 0.745 -1.924 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.891 1.090 -4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.868 2.518 -3.885 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.798 1.852 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.524 0.145 -2.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.282 1.012 -4.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.947 0.511 -5.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.213 2.165 -5.059 1.00 0.00 H new ATOM 594 N TRP A 40 5.729 -1.754 -0.921 1.00 0.00 N ATOM 595 CA TRP A 40 4.346 -2.229 -0.622 1.00 0.00 C ATOM 596 C TRP A 40 3.353 -1.101 -0.897 1.00 0.00 C ATOM 597 O TRP A 40 3.721 -0.042 -1.360 1.00 0.00 O ATOM 598 CB TRP A 40 4.353 -2.570 0.871 1.00 0.00 C ATOM 599 CG TRP A 40 4.606 -1.326 1.659 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.830 -0.838 1.957 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.642 -0.406 2.254 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.685 0.324 2.682 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.357 0.633 2.894 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.232 -0.365 2.300 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.708 1.671 3.551 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.575 0.683 2.964 1.00 0.00 C ATOM 607 CH2 TRP A 40 2.312 1.701 3.587 1.00 0.00 C ATOM 0 H TRP A 40 6.121 -1.108 -0.236 1.00 0.00 H new ATOM 0 HA TRP A 40 4.057 -3.085 -1.232 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.398 -3.010 1.160 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.123 -3.312 1.083 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.770 -1.287 1.673 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.465 0.888 3.021 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.656 -1.143 1.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.280 2.451 4.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.496 0.706 2.995 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.801 2.506 4.094 1.00 0.00 H new ATOM 618 N CYS A 41 2.102 -1.310 -0.610 1.00 0.00 N ATOM 619 CA CYS A 41 1.107 -0.222 -0.856 1.00 0.00 C ATOM 620 C CYS A 41 -0.206 -0.513 -0.122 1.00 0.00 C ATOM 621 O CYS A 41 -0.612 -1.647 0.027 1.00 0.00 O ATOM 622 CB CYS A 41 0.910 -0.193 -2.376 1.00 0.00 C ATOM 623 SG CYS A 41 -0.217 -1.510 -2.895 1.00 0.00 S ATOM 0 H CYS A 41 1.724 -2.174 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 41 1.450 0.743 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.511 0.775 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.872 -0.311 -2.875 1.00 0.00 H new ATOM 628 N GLY A 42 -0.861 0.512 0.344 1.00 0.00 N ATOM 629 CA GLY A 42 -2.140 0.317 1.086 1.00 0.00 C ATOM 630 C GLY A 42 -3.209 -0.261 0.163 1.00 0.00 C ATOM 631 O GLY A 42 -3.319 0.107 -0.990 1.00 0.00 O ATOM 0 H GLY A 42 -0.565 1.483 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.979 -0.353 1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.479 1.269 1.494 1.00 0.00 H new ATOM 635 N THR A 43 -4.006 -1.159 0.672 1.00 0.00 N ATOM 636 CA THR A 43 -5.084 -1.761 -0.163 1.00 0.00 C ATOM 637 C THR A 43 -6.398 -1.007 0.061 1.00 0.00 C ATOM 638 O THR A 43 -7.304 -1.064 -0.747 1.00 0.00 O ATOM 639 CB THR A 43 -5.205 -3.206 0.321 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.859 -3.227 1.582 1.00 0.00 O ATOM 641 CG2 THR A 43 -3.812 -3.819 0.457 1.00 0.00 C ATOM 0 H THR A 43 -3.958 -1.503 1.631 1.00 0.00 H new ATOM 0 HA THR A 43 -4.861 -1.710 -1.229 1.00 0.00 H new ATOM 0 HB THR A 43 -5.784 -3.784 -0.399 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.939 -4.153 1.894 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.900 -4.849 0.802 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.311 -3.802 -0.511 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.230 -3.244 1.177 1.00 0.00 H new ATOM 649 N THR A 44 -6.505 -0.299 1.154 1.00 0.00 N ATOM 650 CA THR A 44 -7.755 0.464 1.432 1.00 0.00 C ATOM 651 C THR A 44 -7.577 1.930 1.028 1.00 0.00 C ATOM 652 O THR A 44 -6.561 2.314 0.483 1.00 0.00 O ATOM 653 CB THR A 44 -7.971 0.347 2.943 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.757 -0.033 3.575 1.00 0.00 O ATOM 655 CG2 THR A 44 -9.045 -0.703 3.228 1.00 0.00 C ATOM 0 H THR A 44 -5.780 -0.217 1.866 1.00 0.00 H new ATOM 0 HA THR A 44 -8.606 0.078 0.871 1.00 0.00 H new ATOM 0 HB THR A 44 -8.293 1.312 3.334 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.797 0.199 4.526 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.197 -0.785 4.304 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.979 -0.407 2.751 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.725 -1.667 2.832 1.00 0.00 H new ATOM 663 N GLN A 45 -8.557 2.752 1.288 1.00 0.00 N ATOM 664 CA GLN A 45 -8.444 4.190 0.918 1.00 0.00 C ATOM 665 C GLN A 45 -8.136 5.033 2.164 1.00 0.00 C ATOM 666 O GLN A 45 -7.690 6.159 2.066 1.00 0.00 O ATOM 667 CB GLN A 45 -9.815 4.550 0.336 1.00 0.00 C ATOM 668 CG GLN A 45 -10.044 6.060 0.430 1.00 0.00 C ATOM 669 CD GLN A 45 -10.909 6.520 -0.744 1.00 0.00 C ATOM 670 OE1 GLN A 45 -10.970 5.863 -1.763 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.586 7.632 -0.644 1.00 0.00 N ATOM 0 H GLN A 45 -9.432 2.489 1.741 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.639 4.380 0.207 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.873 4.229 -0.704 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.599 4.021 0.877 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -10.532 6.306 1.373 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.089 6.585 0.419 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.535 8.185 0.212 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.165 7.948 -1.422 1.00 0.00 H new ATOM 680 N ASN A 46 -8.381 4.502 3.332 1.00 0.00 N ATOM 681 CA ASN A 46 -8.116 5.271 4.572 1.00 0.00 C ATOM 682 C ASN A 46 -7.175 4.491 5.492 1.00 0.00 C ATOM 683 O ASN A 46 -7.556 4.050 6.558 1.00 0.00 O ATOM 684 CB ASN A 46 -9.485 5.440 5.237 1.00 0.00 C ATOM 685 CG ASN A 46 -10.384 4.232 4.948 1.00 0.00 C ATOM 686 OD1 ASN A 46 -10.445 3.304 5.729 1.00 0.00 O ATOM 687 ND2 ASN A 46 -11.089 4.206 3.848 1.00 0.00 N ATOM 0 H ASN A 46 -8.755 3.564 3.476 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.639 6.229 4.364 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.359 5.556 6.313 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.962 6.350 4.872 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.690 3.407 3.646 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.039 4.985 3.191 1.00 0.00 H new ATOM 694 N TYR A 47 -5.950 4.319 5.088 1.00 0.00 N ATOM 695 CA TYR A 47 -4.977 3.573 5.940 1.00 0.00 C ATOM 696 C TYR A 47 -5.012 4.111 7.376 1.00 0.00 C ATOM 697 O TYR A 47 -4.931 3.366 8.332 1.00 0.00 O ATOM 698 CB TYR A 47 -3.618 3.848 5.290 1.00 0.00 C ATOM 699 CG TYR A 47 -2.580 2.871 5.796 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.352 2.731 7.172 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.849 2.095 4.884 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.397 1.821 7.636 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.895 1.183 5.350 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.669 1.044 6.726 1.00 0.00 C ATOM 705 OH TYR A 47 0.271 0.145 7.185 1.00 0.00 O ATOM 0 H TYR A 47 -5.576 4.662 4.203 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.197 2.507 6.001 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.704 3.767 4.206 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.303 4.868 5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.915 3.327 7.875 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.022 2.201 3.823 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.221 1.717 8.696 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.332 0.586 4.648 1.00 0.00 H new ATOM 0 HH TYR A 47 0.005 -0.184 8.069 1.00 0.00 H new ATOM 715 N ASP A 48 -5.125 5.398 7.538 1.00 0.00 N ATOM 716 CA ASP A 48 -5.156 5.973 8.913 1.00 0.00 C ATOM 717 C ASP A 48 -6.357 5.435 9.695 1.00 0.00 C ATOM 718 O ASP A 48 -6.280 5.198 10.884 1.00 0.00 O ATOM 719 CB ASP A 48 -5.285 7.483 8.709 1.00 0.00 C ATOM 720 CG ASP A 48 -4.232 8.205 9.550 1.00 0.00 C ATOM 721 OD1 ASP A 48 -4.021 7.794 10.680 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.655 9.157 9.052 1.00 0.00 O ATOM 0 H ASP A 48 -5.197 6.077 6.780 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.266 5.710 9.485 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -5.156 7.730 7.655 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.283 7.815 8.994 1.00 0.00 H new ATOM 727 N ALA A 49 -7.470 5.253 9.039 1.00 0.00 N ATOM 728 CA ALA A 49 -8.679 4.744 9.751 1.00 0.00 C ATOM 729 C ALA A 49 -8.852 3.234 9.536 1.00 0.00 C ATOM 730 O ALA A 49 -9.820 2.647 9.976 1.00 0.00 O ATOM 731 CB ALA A 49 -9.850 5.505 9.130 1.00 0.00 C ATOM 0 H ALA A 49 -7.596 5.434 8.043 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.607 4.896 10.828 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.781 5.188 9.600 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.712 6.575 9.285 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.894 5.296 8.061 1.00 0.00 H new ATOM 737 N ASP A 50 -7.929 2.601 8.865 1.00 0.00 N ATOM 738 CA ASP A 50 -8.058 1.131 8.630 1.00 0.00 C ATOM 739 C ASP A 50 -6.751 0.414 8.980 1.00 0.00 C ATOM 740 O ASP A 50 -6.732 -0.509 9.770 1.00 0.00 O ATOM 741 CB ASP A 50 -8.360 0.999 7.136 1.00 0.00 C ATOM 742 CG ASP A 50 -9.852 0.722 6.942 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.645 1.377 7.598 1.00 0.00 O ATOM 744 OD2 ASP A 50 -10.176 -0.139 6.141 1.00 0.00 O ATOM 0 H ASP A 50 -7.094 3.034 8.470 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.835 0.682 9.248 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.078 1.914 6.614 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.770 0.191 6.704 1.00 0.00 H new ATOM 749 N GLN A 51 -5.662 0.831 8.387 1.00 0.00 N ATOM 750 CA GLN A 51 -4.339 0.189 8.663 1.00 0.00 C ATOM 751 C GLN A 51 -4.240 -1.153 7.935 1.00 0.00 C ATOM 752 O GLN A 51 -4.156 -2.201 8.543 1.00 0.00 O ATOM 753 CB GLN A 51 -4.272 -0.008 10.179 1.00 0.00 C ATOM 754 CG GLN A 51 -2.928 0.510 10.694 1.00 0.00 C ATOM 755 CD GLN A 51 -2.998 0.694 12.211 1.00 0.00 C ATOM 756 OE1 GLN A 51 -2.554 -0.154 12.960 1.00 0.00 O ATOM 757 NE2 GLN A 51 -3.539 1.776 12.700 1.00 0.00 N ATOM 0 H GLN A 51 -5.632 1.598 7.715 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.511 0.804 8.310 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.090 0.524 10.664 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.388 -1.063 10.426 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.134 -0.192 10.439 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.683 1.457 10.213 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -3.912 2.488 12.072 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.589 1.910 13.710 1.00 0.00 H new ATOM 766 N LYS A 52 -4.244 -1.120 6.630 1.00 0.00 N ATOM 767 CA LYS A 52 -4.144 -2.384 5.845 1.00 0.00 C ATOM 768 C LYS A 52 -3.230 -2.166 4.638 1.00 0.00 C ATOM 769 O LYS A 52 -3.545 -1.416 3.736 1.00 0.00 O ATOM 770 CB LYS A 52 -5.572 -2.687 5.386 1.00 0.00 C ATOM 771 CG LYS A 52 -6.478 -2.866 6.605 1.00 0.00 C ATOM 772 CD LYS A 52 -6.177 -4.209 7.274 1.00 0.00 C ATOM 773 CE LYS A 52 -7.411 -5.109 7.191 1.00 0.00 C ATOM 774 NZ LYS A 52 -7.842 -5.302 8.605 1.00 0.00 N ATOM 0 H LYS A 52 -4.312 -0.269 6.072 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.727 -3.205 6.428 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.943 -1.875 4.761 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.584 -3.590 4.776 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.319 -2.052 7.312 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.524 -2.825 6.302 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.330 -4.689 6.784 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -5.897 -4.054 8.316 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.199 -4.645 6.598 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.174 -6.061 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -8.685 -5.910 8.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -7.074 -5.752 9.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.068 -4.379 9.028 1.00 0.00 H new ATOM 788 N PHE A 53 -2.099 -2.811 4.616 1.00 0.00 N ATOM 789 CA PHE A 53 -1.166 -2.635 3.467 1.00 0.00 C ATOM 790 C PHE A 53 -1.061 -3.926 2.659 1.00 0.00 C ATOM 791 O PHE A 53 -1.637 -4.940 3.002 1.00 0.00 O ATOM 792 CB PHE A 53 0.186 -2.276 4.087 1.00 0.00 C ATOM 793 CG PHE A 53 0.749 -3.478 4.809 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.296 -3.802 6.094 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.724 -4.269 4.192 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.818 -4.916 6.760 1.00 0.00 C ATOM 797 CE2 PHE A 53 2.247 -5.384 4.858 1.00 0.00 C ATOM 798 CZ PHE A 53 1.793 -5.708 6.142 1.00 0.00 C ATOM 0 H PHE A 53 -1.779 -3.452 5.342 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.512 -1.862 2.781 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.878 -1.949 3.311 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.069 -1.444 4.781 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.457 -3.192 6.571 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.074 -4.019 3.201 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.469 -5.165 7.751 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.000 -5.994 4.381 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.195 -6.569 6.656 1.00 0.00 H new ATOM 808 N GLY A 54 -0.324 -3.891 1.589 1.00 0.00 N ATOM 809 CA GLY A 54 -0.162 -5.103 0.744 1.00 0.00 C ATOM 810 C GLY A 54 1.181 -5.007 0.028 1.00 0.00 C ATOM 811 O GLY A 54 2.103 -4.392 0.515 1.00 0.00 O ATOM 0 H GLY A 54 0.178 -3.067 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.202 -6.003 1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.974 -5.174 0.021 1.00 0.00 H new ATOM 815 N PHE A 55 1.308 -5.594 -1.122 1.00 0.00 N ATOM 816 CA PHE A 55 2.609 -5.510 -1.840 1.00 0.00 C ATOM 817 C PHE A 55 2.430 -4.778 -3.170 1.00 0.00 C ATOM 818 O PHE A 55 1.324 -4.514 -3.600 1.00 0.00 O ATOM 819 CB PHE A 55 3.030 -6.961 -2.068 1.00 0.00 C ATOM 820 CG PHE A 55 3.147 -7.661 -0.735 1.00 0.00 C ATOM 821 CD1 PHE A 55 2.031 -8.297 -0.176 1.00 0.00 C ATOM 822 CD2 PHE A 55 4.372 -7.674 -0.057 1.00 0.00 C ATOM 823 CE1 PHE A 55 2.140 -8.944 1.060 1.00 0.00 C ATOM 824 CE2 PHE A 55 4.481 -8.323 1.179 1.00 0.00 C ATOM 825 CZ PHE A 55 3.366 -8.957 1.737 1.00 0.00 C ATOM 0 H PHE A 55 0.577 -6.125 -1.596 1.00 0.00 H new ATOM 0 HA PHE A 55 3.360 -4.957 -1.276 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.299 -7.470 -2.696 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.983 -6.997 -2.596 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.086 -8.288 -0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.233 -7.184 -0.487 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.279 -9.433 1.492 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.426 -8.334 1.702 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.451 -9.457 2.691 1.00 0.00 H new ATOM 835 N CYS A 56 3.508 -4.440 -3.823 1.00 0.00 N ATOM 836 CA CYS A 56 3.389 -3.717 -5.121 1.00 0.00 C ATOM 837 C CYS A 56 4.008 -4.519 -6.277 1.00 0.00 C ATOM 838 O CYS A 56 4.769 -3.976 -7.054 1.00 0.00 O ATOM 839 CB CYS A 56 4.162 -2.417 -4.911 1.00 0.00 C ATOM 840 SG CYS A 56 3.980 -1.366 -6.371 1.00 0.00 S ATOM 0 H CYS A 56 4.462 -4.632 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 56 2.346 -3.553 -5.391 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.790 -1.898 -4.028 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.216 -2.632 -4.734 1.00 0.00 H new ATOM 845 N PRO A 57 3.656 -5.778 -6.374 1.00 0.00 N ATOM 846 CA PRO A 57 4.184 -6.627 -7.468 1.00 0.00 C ATOM 847 C PRO A 57 3.846 -6.002 -8.823 1.00 0.00 C ATOM 848 O PRO A 57 3.354 -4.893 -8.897 1.00 0.00 O ATOM 849 CB PRO A 57 3.429 -7.944 -7.267 1.00 0.00 C ATOM 850 CG PRO A 57 2.487 -7.791 -6.057 1.00 0.00 C ATOM 851 CD PRO A 57 2.727 -6.418 -5.416 1.00 0.00 C ATOM 0 HA PRO A 57 5.267 -6.750 -7.452 1.00 0.00 H new ATOM 0 HB2 PRO A 57 2.858 -8.193 -8.162 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.131 -8.761 -7.099 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.448 -7.884 -6.373 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.672 -8.584 -5.332 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.801 -5.853 -5.308 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.165 -6.505 -4.422 1.00 0.00 H new ATOM 859 N MET A 58 4.098 -6.700 -9.894 1.00 0.00 N ATOM 860 CA MET A 58 3.779 -6.136 -11.237 1.00 0.00 C ATOM 861 C MET A 58 4.223 -4.672 -11.320 1.00 0.00 C ATOM 862 O MET A 58 3.428 -3.765 -11.178 1.00 0.00 O ATOM 863 CB MET A 58 2.257 -6.241 -11.352 1.00 0.00 C ATOM 864 CG MET A 58 1.838 -6.029 -12.808 1.00 0.00 C ATOM 865 SD MET A 58 1.914 -7.605 -13.693 1.00 0.00 S ATOM 866 CE MET A 58 3.184 -7.126 -14.890 1.00 0.00 C ATOM 0 H MET A 58 4.509 -7.633 -9.899 1.00 0.00 H new ATOM 0 HA MET A 58 4.291 -6.666 -12.040 1.00 0.00 H new ATOM 0 HB2 MET A 58 1.922 -7.219 -11.005 1.00 0.00 H new ATOM 0 HB3 MET A 58 1.781 -5.496 -10.714 1.00 0.00 H new ATOM 0 HG2 MET A 58 0.827 -5.624 -12.851 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.494 -5.300 -13.284 1.00 0.00 H new ATOM 0 HE1 MET A 58 3.394 -7.965 -15.553 1.00 0.00 H new ATOM 0 HE2 MET A 58 2.829 -6.279 -15.477 1.00 0.00 H new ATOM 0 HE3 MET A 58 4.095 -6.845 -14.361 1.00 0.00 H new ATOM 876 N ALA A 59 5.485 -4.434 -11.549 1.00 0.00 N ATOM 877 CA ALA A 59 5.970 -3.026 -11.642 1.00 0.00 C ATOM 878 C ALA A 59 5.892 -2.535 -13.090 1.00 0.00 C ATOM 879 O ALA A 59 6.134 -3.335 -13.980 1.00 0.00 O ATOM 880 CB ALA A 59 7.424 -3.075 -11.171 1.00 0.00 C ATOM 881 OXT ALA A 59 5.593 -1.369 -13.285 1.00 0.00 O ATOM 0 H ALA A 59 6.200 -5.150 -11.676 1.00 0.00 H new ATOM 0 HA ALA A 59 5.370 -2.342 -11.041 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.853 -2.074 -11.210 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.462 -3.446 -10.147 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.994 -3.740 -11.820 1.00 0.00 H new TER 887 ALA A 59 HETATM 888 C1 NAG A 60 -5.373 12.379 1.739 1.00 0.00 C HETATM 889 C2 NAG A 60 -5.484 13.575 2.665 1.00 0.00 C HETATM 890 C3 NAG A 60 -6.802 13.480 3.410 1.00 0.00 C HETATM 891 C4 NAG A 60 -7.993 13.462 2.427 1.00 0.00 C HETATM 892 C5 NAG A 60 -7.810 12.250 1.442 1.00 0.00 C HETATM 893 C6 NAG A 60 -8.847 12.257 0.307 1.00 0.00 C HETATM 894 C7 NAG A 60 -3.481 14.613 3.620 1.00 0.00 C HETATM 895 C8 NAG A 60 -2.368 14.510 4.659 1.00 0.00 C HETATM 896 N2 NAG A 60 -4.369 13.601 3.602 1.00 0.00 N HETATM 897 O3 NAG A 60 -6.954 14.581 4.295 1.00 0.00 O HETATM 898 O4 NAG A 60 -9.200 13.370 3.179 1.00 0.00 O HETATM 899 O5 NAG A 60 -6.487 12.363 0.832 1.00 0.00 O HETATM 900 O6 NAG A 60 -9.935 11.410 0.676 1.00 0.00 O HETATM 901 O7 NAG A 60 -3.558 15.578 2.839 1.00 0.00 O HETATM 0 HO6 NAG A 60 -10.605 11.407 -0.040 1.00 0.00 H new HETATM 0 HO4 NAG A 60 -9.966 13.359 2.568 1.00 0.00 H new HETATM 0 HO3 NAG A 60 -7.903 14.816 4.365 1.00 0.00 H new HETATM 0 HN2 NAG A 60 -4.258 12.832 4.262 1.00 0.00 H new HETATM 0 H83 NAG A 60 -2.804 14.474 5.657 1.00 0.00 H new HETATM 0 H82 NAG A 60 -1.789 13.604 4.483 1.00 0.00 H new HETATM 0 H81 NAG A 60 -1.715 15.379 4.580 1.00 0.00 H new HETATM 0 H62 NAG A 60 -9.202 13.271 0.126 1.00 0.00 H new HETATM 0 H61 NAG A 60 -8.394 11.908 -0.621 1.00 0.00 H new HETATM 0 H5 NAG A 60 -7.934 11.330 2.013 1.00 0.00 H new HETATM 0 H4 NAG A 60 -8.038 14.374 1.832 1.00 0.00 H new HETATM 0 H3 NAG A 60 -6.791 12.550 3.978 1.00 0.00 H new HETATM 0 H2 NAG A 60 -5.451 14.497 2.085 1.00 0.00 H new