USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0229) 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 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 168:sc=-0.00448 (180deg=-0.125) USER MOD Single : A 21 ASN : amide:sc= -0.0404 X(o=-0.04,f=-0.04) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.26 F(o=-2.2!,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 144:sc= -0.374 (180deg=-1.54!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot -55:sc= 0.172 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0561 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.592 7.356 25.221 1.00 0.00 N ATOM 2 CA GLY A 1 -11.755 7.593 24.386 1.00 0.00 C ATOM 3 C GLY A 1 -11.783 8.997 23.816 1.00 0.00 C ATOM 4 O GLY A 1 -12.832 9.641 23.786 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.662 6.413 25.654 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.731 7.407 24.640 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.548 8.078 25.968 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.764 6.872 23.569 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.659 7.424 24.971 1.00 0.00 H new ATOM 8 N SER A 2 -10.628 9.474 23.365 1.00 0.00 N ATOM 9 CA SER A 2 -10.523 10.814 22.798 1.00 0.00 C ATOM 10 C SER A 2 -9.895 10.768 21.408 1.00 0.00 C ATOM 11 O SER A 2 -8.877 10.110 21.196 1.00 0.00 O ATOM 12 CB SER A 2 -9.694 11.715 23.715 1.00 0.00 C ATOM 13 OG SER A 2 -10.455 12.145 24.831 1.00 0.00 O ATOM 0 H SER A 2 -9.751 8.953 23.381 1.00 0.00 H new ATOM 0 HA SER A 2 -11.529 11.224 22.710 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.811 11.176 24.059 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.341 12.582 23.156 1.00 0.00 H new ATOM 0 HG SER A 2 -9.902 12.718 25.403 1.00 0.00 H new ATOM 19 N SER A 3 -10.510 11.473 20.464 1.00 0.00 N ATOM 20 CA SER A 3 -10.015 11.511 19.093 1.00 0.00 C ATOM 21 C SER A 3 -8.919 12.561 18.940 1.00 0.00 C ATOM 22 O SER A 3 -8.811 13.484 19.746 1.00 0.00 O ATOM 23 CB SER A 3 -11.160 11.808 18.123 1.00 0.00 C ATOM 24 OG SER A 3 -11.812 13.021 18.459 1.00 0.00 O ATOM 0 H SER A 3 -11.352 12.026 20.624 1.00 0.00 H new ATOM 0 HA SER A 3 -9.593 10.534 18.858 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.772 11.869 17.106 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.878 10.988 18.141 1.00 0.00 H new ATOM 0 HG SER A 3 -12.539 13.189 17.823 1.00 0.00 H new ATOM 30 N GLY A 4 -8.106 12.411 17.899 1.00 0.00 N ATOM 31 CA GLY A 4 -7.028 13.352 17.658 1.00 0.00 C ATOM 32 C GLY A 4 -6.212 12.999 16.430 1.00 0.00 C ATOM 33 O GLY A 4 -5.459 12.025 16.436 1.00 0.00 O ATOM 0 H GLY A 4 -8.175 11.655 17.218 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.444 14.353 17.539 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.374 13.380 18.529 1.00 0.00 H new ATOM 37 N SER A 5 -6.364 13.790 15.373 1.00 0.00 N ATOM 38 CA SER A 5 -5.640 13.552 14.130 1.00 0.00 C ATOM 39 C SER A 5 -4.326 14.326 14.110 1.00 0.00 C ATOM 40 O SER A 5 -4.317 15.556 14.067 1.00 0.00 O ATOM 41 CB SER A 5 -6.499 13.953 12.929 1.00 0.00 C ATOM 42 OG SER A 5 -7.454 12.950 12.628 1.00 0.00 O ATOM 0 H SER A 5 -6.982 14.601 15.352 1.00 0.00 H new ATOM 0 HA SER A 5 -5.416 12.487 14.068 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.009 14.893 13.140 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.861 14.124 12.062 1.00 0.00 H new ATOM 0 HG SER A 5 -7.992 13.231 11.858 1.00 0.00 H new ATOM 48 N SER A 6 -3.215 13.596 14.142 1.00 0.00 N ATOM 49 CA SER A 6 -1.894 14.212 14.132 1.00 0.00 C ATOM 50 C SER A 6 -0.835 13.221 13.660 1.00 0.00 C ATOM 51 O SER A 6 -1.115 12.036 13.479 1.00 0.00 O ATOM 52 CB SER A 6 -1.539 14.730 15.527 1.00 0.00 C ATOM 53 OG SER A 6 -1.719 13.721 16.506 1.00 0.00 O ATOM 0 H SER A 6 -3.204 12.577 14.175 1.00 0.00 H new ATOM 0 HA SER A 6 -1.917 15.050 13.436 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.504 15.072 15.539 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.162 15.591 15.768 1.00 0.00 H new ATOM 0 HG SER A 6 -1.484 14.076 17.389 1.00 0.00 H new ATOM 59 N GLY A 7 0.383 13.715 13.462 1.00 0.00 N ATOM 60 CA GLY A 7 1.467 12.860 13.013 1.00 0.00 C ATOM 61 C GLY A 7 2.542 13.628 12.271 1.00 0.00 C ATOM 62 O GLY A 7 2.250 14.597 11.570 1.00 0.00 O ATOM 0 H GLY A 7 0.639 14.692 13.604 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.911 12.359 13.873 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.067 12.082 12.363 1.00 0.00 H new ATOM 66 N SER A 8 3.789 13.196 12.425 1.00 0.00 N ATOM 67 CA SER A 8 4.913 13.853 11.768 1.00 0.00 C ATOM 68 C SER A 8 4.597 14.132 10.301 1.00 0.00 C ATOM 69 O SER A 8 4.224 13.230 9.553 1.00 0.00 O ATOM 70 CB SER A 8 6.171 12.989 11.875 1.00 0.00 C ATOM 71 OG SER A 8 7.221 13.517 11.084 1.00 0.00 O ATOM 0 H SER A 8 4.047 12.393 12.999 1.00 0.00 H new ATOM 0 HA SER A 8 5.091 14.804 12.271 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.489 12.932 12.916 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.946 11.972 11.554 1.00 0.00 H new ATOM 0 HG SER A 8 8.014 12.948 11.171 1.00 0.00 H new ATOM 77 N GLY A 9 4.750 15.390 9.898 1.00 0.00 N ATOM 78 CA GLY A 9 4.477 15.767 8.524 1.00 0.00 C ATOM 79 C GLY A 9 2.996 15.755 8.202 1.00 0.00 C ATOM 80 O GLY A 9 2.161 15.660 9.101 1.00 0.00 O ATOM 0 H GLY A 9 5.058 16.154 10.499 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.878 16.763 8.338 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.997 15.083 7.853 1.00 0.00 H new ATOM 84 N GLU A 10 2.670 15.852 6.917 1.00 0.00 N ATOM 85 CA GLU A 10 1.279 15.854 6.481 1.00 0.00 C ATOM 86 C GLU A 10 0.784 14.432 6.233 1.00 0.00 C ATOM 87 O GLU A 10 0.058 14.175 5.272 1.00 0.00 O ATOM 88 CB GLU A 10 1.121 16.690 5.208 1.00 0.00 C ATOM 89 CG GLU A 10 1.156 18.188 5.456 1.00 0.00 C ATOM 90 CD GLU A 10 1.499 18.978 4.208 1.00 0.00 C ATOM 91 OE1 GLU A 10 0.569 19.333 3.455 1.00 0.00 O ATOM 92 OE2 GLU A 10 2.699 19.242 3.986 1.00 0.00 O ATOM 0 H GLU A 10 3.350 15.930 6.161 1.00 0.00 H new ATOM 0 HA GLU A 10 0.677 16.296 7.275 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.916 16.427 4.510 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.177 16.432 4.728 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.186 18.513 5.832 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.889 18.407 6.233 1.00 0.00 H new ATOM 99 N ARG A 11 1.183 13.512 7.105 1.00 0.00 N ATOM 100 CA ARG A 11 0.783 12.116 6.980 1.00 0.00 C ATOM 101 C ARG A 11 0.697 11.704 5.514 1.00 0.00 C ATOM 102 O ARG A 11 -0.316 11.182 5.048 1.00 0.00 O ATOM 103 CB ARG A 11 -0.566 11.887 7.665 1.00 0.00 C ATOM 104 CG ARG A 11 -1.690 12.737 7.096 1.00 0.00 C ATOM 105 CD ARG A 11 -2.971 12.577 7.900 1.00 0.00 C ATOM 106 NE ARG A 11 -4.115 13.197 7.236 1.00 0.00 N ATOM 107 CZ ARG A 11 -4.803 12.613 6.261 1.00 0.00 C ATOM 108 NH1 ARG A 11 -4.465 11.403 5.839 1.00 0.00 N ATOM 109 NH2 ARG A 11 -5.832 13.241 5.706 1.00 0.00 N ATOM 0 H ARG A 11 1.783 13.709 7.906 1.00 0.00 H new ATOM 0 HA ARG A 11 1.540 11.502 7.468 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.836 10.835 7.574 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.464 12.099 8.729 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.390 13.785 7.093 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.872 12.455 6.059 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.172 11.517 8.054 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.838 13.023 8.886 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.401 14.129 7.537 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.675 10.917 6.263 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.995 10.957 5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.095 14.172 6.028 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.360 12.792 4.957 1.00 0.00 H new ATOM 123 N PRO A 12 1.785 11.943 4.767 1.00 0.00 N ATOM 124 CA PRO A 12 1.858 11.605 3.342 1.00 0.00 C ATOM 125 C PRO A 12 1.906 10.099 3.106 1.00 0.00 C ATOM 126 O PRO A 12 1.848 9.638 1.966 1.00 0.00 O ATOM 127 CB PRO A 12 3.164 12.260 2.888 1.00 0.00 C ATOM 128 CG PRO A 12 3.994 12.347 4.123 1.00 0.00 C ATOM 129 CD PRO A 12 3.029 12.562 5.256 1.00 0.00 C ATOM 0 HA PRO A 12 0.981 11.950 2.795 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.659 11.666 2.120 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.984 13.247 2.461 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.572 11.434 4.270 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.707 13.168 4.057 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.378 12.091 6.175 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.893 13.622 5.472 1.00 0.00 H new ATOM 137 N TYR A 13 2.013 9.339 4.190 1.00 0.00 N ATOM 138 CA TYR A 13 2.072 7.884 4.100 1.00 0.00 C ATOM 139 C TYR A 13 0.716 7.264 4.421 1.00 0.00 C ATOM 140 O TYR A 13 0.638 6.176 4.990 1.00 0.00 O ATOM 141 CB TYR A 13 3.135 7.336 5.052 1.00 0.00 C ATOM 142 CG TYR A 13 4.520 7.888 4.797 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.858 9.177 5.189 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.489 7.119 4.165 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.122 9.686 4.957 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.756 7.619 3.930 1.00 0.00 C ATOM 147 CZ TYR A 13 7.067 8.903 4.327 1.00 0.00 C ATOM 148 OH TYR A 13 8.327 9.405 4.096 1.00 0.00 O ATOM 0 H TYR A 13 2.061 9.705 5.141 1.00 0.00 H new ATOM 0 HA TYR A 13 2.340 7.619 3.077 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.845 7.565 6.077 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.164 6.250 4.964 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.121 9.792 5.683 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.248 6.114 3.852 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.368 10.691 5.267 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.498 7.008 3.438 1.00 0.00 H new ATOM 0 HH TYR A 13 8.872 8.727 3.645 1.00 0.00 H new ATOM 158 N GLY A 14 -0.352 7.965 4.051 1.00 0.00 N ATOM 159 CA GLY A 14 -1.691 7.468 4.308 1.00 0.00 C ATOM 160 C GLY A 14 -1.948 6.128 3.648 1.00 0.00 C ATOM 161 O GLY A 14 -1.293 5.774 2.667 1.00 0.00 O ATOM 0 H GLY A 14 -0.313 8.868 3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.840 7.374 5.384 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.420 8.193 3.947 1.00 0.00 H new ATOM 165 N CYS A 15 -2.903 5.378 4.187 1.00 0.00 N ATOM 166 CA CYS A 15 -3.245 4.068 3.647 1.00 0.00 C ATOM 167 C CYS A 15 -4.610 4.100 2.965 1.00 0.00 C ATOM 168 O CYS A 15 -5.568 4.658 3.498 1.00 0.00 O ATOM 169 CB CYS A 15 -3.243 3.018 4.759 1.00 0.00 C ATOM 170 SG CYS A 15 -4.015 1.436 4.290 1.00 0.00 S ATOM 0 H CYS A 15 -3.455 5.656 4.999 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.493 3.802 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.214 2.831 5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.765 3.422 5.626 1.00 0.00 H new ATOM 175 N ASN A 16 -4.689 3.496 1.784 1.00 0.00 N ATOM 176 CA ASN A 16 -5.936 3.456 1.028 1.00 0.00 C ATOM 177 C ASN A 16 -6.522 2.047 1.021 1.00 0.00 C ATOM 178 O ASN A 16 -6.970 1.557 -0.015 1.00 0.00 O ATOM 179 CB ASN A 16 -5.703 3.931 -0.407 1.00 0.00 C ATOM 180 CG ASN A 16 -4.875 5.200 -0.469 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.416 6.305 -0.524 1.00 0.00 O ATOM 182 ND2 ASN A 16 -3.556 5.047 -0.460 1.00 0.00 N ATOM 0 H ASN A 16 -3.905 3.028 1.330 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.648 4.124 1.513 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.200 3.145 -0.970 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.665 4.104 -0.890 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.947 5.865 -0.500 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.151 4.112 -0.413 1.00 0.00 H new ATOM 189 N GLU A 17 -6.515 1.403 2.184 1.00 0.00 N ATOM 190 CA GLU A 17 -7.045 0.050 2.310 1.00 0.00 C ATOM 191 C GLU A 17 -7.980 -0.057 3.511 1.00 0.00 C ATOM 192 O GLU A 17 -9.125 -0.493 3.385 1.00 0.00 O ATOM 193 CB GLU A 17 -5.903 -0.959 2.447 1.00 0.00 C ATOM 194 CG GLU A 17 -5.039 -1.071 1.202 1.00 0.00 C ATOM 195 CD GLU A 17 -4.194 -2.331 1.190 1.00 0.00 C ATOM 196 OE1 GLU A 17 -4.643 -3.350 1.755 1.00 0.00 O ATOM 197 OE2 GLU A 17 -3.086 -2.297 0.617 1.00 0.00 O ATOM 0 H GLU A 17 -6.149 1.796 3.051 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.613 -0.176 1.407 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.275 -0.672 3.291 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.321 -1.939 2.679 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.678 -1.058 0.319 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.387 -0.200 1.137 1.00 0.00 H new ATOM 204 N CYS A 18 -7.484 0.342 4.677 1.00 0.00 N ATOM 205 CA CYS A 18 -8.272 0.290 5.903 1.00 0.00 C ATOM 206 C CYS A 18 -8.607 1.696 6.394 1.00 0.00 C ATOM 207 O CYS A 18 -9.738 1.974 6.787 1.00 0.00 O ATOM 208 CB CYS A 18 -7.514 -0.474 6.990 1.00 0.00 C ATOM 209 SG CYS A 18 -5.979 0.340 7.539 1.00 0.00 S ATOM 0 H CYS A 18 -6.539 0.705 4.799 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.204 -0.232 5.684 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.170 -0.607 7.850 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.272 -1.469 6.618 1.00 0.00 H new ATOM 214 N GLY A 19 -7.612 2.579 6.368 1.00 0.00 N ATOM 215 CA GLY A 19 -7.821 3.944 6.812 1.00 0.00 C ATOM 216 C GLY A 19 -6.876 4.341 7.929 1.00 0.00 C ATOM 217 O GLY A 19 -7.305 4.849 8.965 1.00 0.00 O ATOM 0 H GLY A 19 -6.666 2.373 6.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.687 4.622 5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.850 4.059 7.153 1.00 0.00 H new ATOM 221 N LYS A 20 -5.585 4.108 7.719 1.00 0.00 N ATOM 222 CA LYS A 20 -4.575 4.444 8.716 1.00 0.00 C ATOM 223 C LYS A 20 -3.493 5.337 8.115 1.00 0.00 C ATOM 224 O LYS A 20 -3.149 5.206 6.942 1.00 0.00 O ATOM 225 CB LYS A 20 -3.943 3.170 9.281 1.00 0.00 C ATOM 226 CG LYS A 20 -4.695 2.594 10.468 1.00 0.00 C ATOM 227 CD LYS A 20 -3.865 1.555 11.203 1.00 0.00 C ATOM 228 CE LYS A 20 -4.642 0.933 12.354 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.784 0.108 11.871 1.00 0.00 N ATOM 0 H LYS A 20 -5.213 3.688 6.867 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.065 4.989 9.523 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.894 2.418 8.493 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.917 3.385 9.581 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.964 3.397 11.154 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.626 2.142 10.126 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.557 0.775 10.507 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.955 2.018 11.585 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.973 0.313 12.951 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.015 1.721 13.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.161 -0.457 12.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.531 0.731 11.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.458 -0.527 11.114 1.00 0.00 H new ATOM 243 N ASN A 21 -2.961 6.244 8.928 1.00 0.00 N ATOM 244 CA ASN A 21 -1.918 7.157 8.477 1.00 0.00 C ATOM 245 C ASN A 21 -0.681 7.050 9.362 1.00 0.00 C ATOM 246 O ASN A 21 -0.759 6.599 10.505 1.00 0.00 O ATOM 247 CB ASN A 21 -2.437 8.597 8.478 1.00 0.00 C ATOM 248 CG ASN A 21 -3.368 8.875 9.642 1.00 0.00 C ATOM 249 OD1 ASN A 21 -4.590 8.806 9.504 1.00 0.00 O ATOM 250 ND2 ASN A 21 -2.794 9.193 10.796 1.00 0.00 N ATOM 0 H ASN A 21 -3.235 6.366 9.903 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.640 6.878 7.461 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.592 9.285 8.520 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.961 8.792 7.542 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.370 9.392 11.614 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.777 9.238 10.865 1.00 0.00 H new ATOM 257 N PHE A 22 0.461 7.469 8.827 1.00 0.00 N ATOM 258 CA PHE A 22 1.716 7.420 9.567 1.00 0.00 C ATOM 259 C PHE A 22 2.643 8.555 9.143 1.00 0.00 C ATOM 260 O PHE A 22 2.319 9.334 8.247 1.00 0.00 O ATOM 261 CB PHE A 22 2.409 6.073 9.350 1.00 0.00 C ATOM 262 CG PHE A 22 1.486 4.895 9.485 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.140 4.409 10.735 1.00 0.00 C ATOM 264 CD2 PHE A 22 0.965 4.275 8.361 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.292 3.325 10.862 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.116 3.191 8.482 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.222 2.716 9.734 1.00 0.00 C ATOM 0 H PHE A 22 0.543 7.847 7.883 1.00 0.00 H new ATOM 0 HA PHE A 22 1.488 7.537 10.626 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.858 6.060 8.357 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.222 5.972 10.069 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.537 4.883 11.621 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.225 4.643 7.379 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.032 2.955 11.842 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.283 2.716 7.598 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.887 1.870 9.831 1.00 0.00 H new ATOM 277 N GLY A 23 3.799 8.643 9.795 1.00 0.00 N ATOM 278 CA GLY A 23 4.755 9.686 9.473 1.00 0.00 C ATOM 279 C GLY A 23 6.005 9.142 8.811 1.00 0.00 C ATOM 280 O GLY A 23 6.416 9.624 7.755 1.00 0.00 O ATOM 0 H GLY A 23 4.090 8.010 10.540 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.285 10.414 8.812 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.031 10.215 10.385 1.00 0.00 H new ATOM 284 N ARG A 24 6.613 8.138 9.434 1.00 0.00 N ATOM 285 CA ARG A 24 7.826 7.530 8.900 1.00 0.00 C ATOM 286 C ARG A 24 7.505 6.631 7.710 1.00 0.00 C ATOM 287 O ARG A 24 6.345 6.295 7.467 1.00 0.00 O ATOM 288 CB ARG A 24 8.538 6.722 9.986 1.00 0.00 C ATOM 289 CG ARG A 24 8.916 7.544 11.208 1.00 0.00 C ATOM 290 CD ARG A 24 9.249 6.656 12.396 1.00 0.00 C ATOM 291 NE ARG A 24 9.330 7.414 13.641 1.00 0.00 N ATOM 292 CZ ARG A 24 9.143 6.878 14.842 1.00 0.00 C ATOM 293 NH1 ARG A 24 8.866 5.587 14.959 1.00 0.00 N ATOM 294 NH2 ARG A 24 9.233 7.634 15.929 1.00 0.00 N ATOM 0 H ARG A 24 6.286 7.728 10.309 1.00 0.00 H new ATOM 0 HA ARG A 24 8.485 8.330 8.562 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.893 5.900 10.297 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.440 6.278 9.564 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.773 8.175 10.972 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.093 8.209 11.469 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.489 5.880 12.493 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.198 6.152 12.216 1.00 0.00 H new ATOM 0 HE ARG A 24 9.542 8.410 13.586 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.796 5.003 14.126 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.723 5.178 15.882 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.446 8.628 15.843 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.089 7.221 16.851 1.00 0.00 H new ATOM 308 N HIS A 25 8.540 6.245 6.970 1.00 0.00 N ATOM 309 CA HIS A 25 8.368 5.384 5.805 1.00 0.00 C ATOM 310 C HIS A 25 8.069 3.949 6.229 1.00 0.00 C ATOM 311 O HIS A 25 7.107 3.341 5.760 1.00 0.00 O ATOM 312 CB HIS A 25 9.622 5.418 4.931 1.00 0.00 C ATOM 313 CG HIS A 25 9.595 4.428 3.807 1.00 0.00 C ATOM 314 ND1 HIS A 25 8.626 4.429 2.826 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.428 3.403 3.510 1.00 0.00 C ATOM 316 CE1 HIS A 25 8.862 3.445 1.976 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.950 2.808 2.368 1.00 0.00 N ATOM 0 H HIS A 25 9.506 6.515 7.156 1.00 0.00 H new ATOM 0 HA HIS A 25 7.521 5.758 5.229 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.741 6.420 4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.495 5.224 5.554 1.00 0.00 H new ATOM 0 HD2 HIS A 25 11.305 3.108 4.067 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.266 3.203 1.108 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.368 2.004 1.899 1.00 0.00 H new ATOM 325 N SER A 26 8.899 3.414 7.119 1.00 0.00 N ATOM 326 CA SER A 26 8.725 2.050 7.603 1.00 0.00 C ATOM 327 C SER A 26 7.349 1.869 8.237 1.00 0.00 C ATOM 328 O SER A 26 6.632 0.916 7.931 1.00 0.00 O ATOM 329 CB SER A 26 9.816 1.703 8.617 1.00 0.00 C ATOM 330 OG SER A 26 11.107 1.914 8.071 1.00 0.00 O ATOM 0 H SER A 26 9.699 3.905 7.519 1.00 0.00 H new ATOM 0 HA SER A 26 8.804 1.376 6.750 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.692 2.313 9.512 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.713 0.662 8.924 1.00 0.00 H new ATOM 0 HG SER A 26 11.786 1.686 8.740 1.00 0.00 H new ATOM 336 N HIS A 27 6.988 2.791 9.124 1.00 0.00 N ATOM 337 CA HIS A 27 5.698 2.735 9.802 1.00 0.00 C ATOM 338 C HIS A 27 4.598 2.290 8.843 1.00 0.00 C ATOM 339 O HIS A 27 3.764 1.450 9.184 1.00 0.00 O ATOM 340 CB HIS A 27 5.350 4.100 10.396 1.00 0.00 C ATOM 341 CG HIS A 27 4.492 4.020 11.621 1.00 0.00 C ATOM 342 ND1 HIS A 27 3.568 3.104 11.996 1.00 0.00 N flip ATOM 343 CD2 HIS A 27 4.529 4.959 12.629 1.00 0.00 C flip ATOM 344 CE1 HIS A 27 3.070 3.503 13.212 1.00 0.00 C flip ATOM 345 NE2 HIS A 27 3.667 4.625 13.572 1.00 0.00 N flip ATOM 0 H HIS A 27 7.570 3.585 9.390 1.00 0.00 H new ATOM 0 HA HIS A 27 5.771 2.004 10.607 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.273 4.625 10.643 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.836 4.695 9.641 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.164 5.832 12.645 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.313 2.984 13.781 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.492 5.145 14.432 1.00 0.00 H new ATOM 353 N LEU A 28 4.602 2.858 7.642 1.00 0.00 N ATOM 354 CA LEU A 28 3.605 2.521 6.632 1.00 0.00 C ATOM 355 C LEU A 28 3.809 1.099 6.119 1.00 0.00 C ATOM 356 O LEU A 28 2.913 0.259 6.215 1.00 0.00 O ATOM 357 CB LEU A 28 3.674 3.510 5.468 1.00 0.00 C ATOM 358 CG LEU A 28 2.795 3.186 4.259 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.326 3.384 4.599 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.189 4.047 3.067 1.00 0.00 C ATOM 0 H LEU A 28 5.285 3.554 7.344 1.00 0.00 H new ATOM 0 HA LEU A 28 2.620 2.583 7.095 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.397 4.497 5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.709 3.574 5.133 1.00 0.00 H new ATOM 0 HG LEU A 28 2.948 2.140 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.716 3.149 3.727 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.051 2.725 5.423 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.157 4.420 4.891 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.553 3.803 2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.066 5.100 3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.230 3.856 2.808 1.00 0.00 H new ATOM 372 N ILE A 29 4.993 0.835 5.577 1.00 0.00 N ATOM 373 CA ILE A 29 5.315 -0.486 5.053 1.00 0.00 C ATOM 374 C ILE A 29 4.841 -1.584 5.999 1.00 0.00 C ATOM 375 O ILE A 29 4.029 -2.431 5.626 1.00 0.00 O ATOM 376 CB ILE A 29 6.828 -0.645 4.817 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.324 0.405 3.821 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.143 -2.047 4.317 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.641 0.330 2.473 1.00 0.00 C ATOM 0 H ILE A 29 5.745 1.519 5.489 1.00 0.00 H new ATOM 0 HA ILE A 29 4.795 -0.582 4.100 1.00 0.00 H new ATOM 0 HB ILE A 29 7.346 -0.494 5.764 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.168 1.397 4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.398 0.283 3.682 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.217 -2.143 4.155 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.821 -2.779 5.058 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.617 -2.225 3.379 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.042 1.103 1.818 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.819 -0.649 2.029 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.569 0.482 2.599 1.00 0.00 H new ATOM 391 N GLU A 30 5.353 -1.562 7.226 1.00 0.00 N ATOM 392 CA GLU A 30 4.981 -2.555 8.226 1.00 0.00 C ATOM 393 C GLU A 30 3.464 -2.666 8.345 1.00 0.00 C ATOM 394 O GLU A 30 2.904 -3.762 8.291 1.00 0.00 O ATOM 395 CB GLU A 30 5.584 -2.194 9.585 1.00 0.00 C ATOM 396 CG GLU A 30 7.100 -2.087 9.569 1.00 0.00 C ATOM 397 CD GLU A 30 7.780 -3.442 9.552 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.854 -4.083 10.620 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.239 -3.860 8.468 1.00 0.00 O ATOM 0 H GLU A 30 6.026 -0.868 7.551 1.00 0.00 H new ATOM 0 HA GLU A 30 5.375 -3.520 7.906 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.165 -1.245 9.919 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.289 -2.947 10.316 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.411 -1.517 8.693 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.430 -1.530 10.446 1.00 0.00 H new ATOM 406 N HIS A 31 2.803 -1.524 8.507 1.00 0.00 N ATOM 407 CA HIS A 31 1.350 -1.492 8.633 1.00 0.00 C ATOM 408 C HIS A 31 0.689 -2.253 7.488 1.00 0.00 C ATOM 409 O HIS A 31 -0.246 -3.027 7.701 1.00 0.00 O ATOM 410 CB HIS A 31 0.851 -0.047 8.656 1.00 0.00 C ATOM 411 CG HIS A 31 -0.579 0.099 8.236 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.640 -0.272 9.035 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.121 0.580 7.093 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.773 -0.026 8.401 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.486 0.492 7.221 1.00 0.00 N ATOM 0 H HIS A 31 3.250 -0.609 8.554 1.00 0.00 H new ATOM 0 HA HIS A 31 1.080 -1.976 9.571 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.968 0.353 9.663 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.478 0.556 7.999 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.562 -0.674 9.969 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.581 0.962 6.239 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.765 -0.216 8.783 1.00 0.00 H new ATOM 423 N LEU A 32 1.179 -2.028 6.274 1.00 0.00 N ATOM 424 CA LEU A 32 0.635 -2.692 5.094 1.00 0.00 C ATOM 425 C LEU A 32 0.807 -4.205 5.192 1.00 0.00 C ATOM 426 O LEU A 32 -0.080 -4.968 4.810 1.00 0.00 O ATOM 427 CB LEU A 32 1.319 -2.170 3.830 1.00 0.00 C ATOM 428 CG LEU A 32 1.002 -0.726 3.442 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.060 -0.182 2.495 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.380 -0.634 2.811 1.00 0.00 C ATOM 0 H LEU A 32 1.952 -1.391 6.081 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.431 -2.469 5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.397 -2.261 3.961 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.043 -2.818 2.998 1.00 0.00 H new ATOM 0 HG LEU A 32 1.008 -0.118 4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.817 0.847 2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.034 -0.211 2.983 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.088 -0.792 1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.589 0.401 2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.414 -1.256 1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.129 -0.981 3.523 1.00 0.00 H new ATOM 442 N LYS A 33 1.955 -4.632 5.708 1.00 0.00 N ATOM 443 CA LYS A 33 2.244 -6.053 5.861 1.00 0.00 C ATOM 444 C LYS A 33 1.003 -6.815 6.315 1.00 0.00 C ATOM 445 O LYS A 33 0.703 -7.893 5.803 1.00 0.00 O ATOM 446 CB LYS A 33 3.379 -6.258 6.867 1.00 0.00 C ATOM 447 CG LYS A 33 4.657 -5.524 6.500 1.00 0.00 C ATOM 448 CD LYS A 33 5.302 -6.115 5.258 1.00 0.00 C ATOM 449 CE LYS A 33 6.283 -7.222 5.613 1.00 0.00 C ATOM 450 NZ LYS A 33 5.586 -8.493 5.955 1.00 0.00 N ATOM 0 H LYS A 33 2.701 -4.014 6.027 1.00 0.00 H new ATOM 0 HA LYS A 33 2.552 -6.442 4.891 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.047 -5.923 7.850 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.593 -7.324 6.949 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.436 -4.470 6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.358 -5.573 7.333 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.529 -6.510 4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.821 -5.330 4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.957 -7.392 4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.897 -6.906 6.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.144 -9.299 5.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.480 -8.564 6.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.646 -8.505 5.509 1.00 0.00 H new ATOM 464 N ARG A 34 0.285 -6.246 7.278 1.00 0.00 N ATOM 465 CA ARG A 34 -0.924 -6.872 7.801 1.00 0.00 C ATOM 466 C ARG A 34 -1.896 -7.203 6.673 1.00 0.00 C ATOM 467 O ARG A 34 -2.245 -8.365 6.460 1.00 0.00 O ATOM 468 CB ARG A 34 -1.600 -5.953 8.819 1.00 0.00 C ATOM 469 CG ARG A 34 -0.903 -5.921 10.169 1.00 0.00 C ATOM 470 CD ARG A 34 -1.513 -4.872 11.087 1.00 0.00 C ATOM 471 NE ARG A 34 -2.732 -5.352 11.732 1.00 0.00 N ATOM 472 CZ ARG A 34 -3.205 -4.857 12.870 1.00 0.00 C ATOM 473 NH1 ARG A 34 -2.564 -3.873 13.486 1.00 0.00 N ATOM 474 NH2 ARG A 34 -4.321 -5.346 13.395 1.00 0.00 N ATOM 0 H ARG A 34 0.519 -5.353 7.712 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.638 -7.801 8.295 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.636 -4.941 8.414 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.631 -6.277 8.960 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.973 -6.902 10.639 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.157 -5.710 10.027 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.786 -4.590 11.849 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.737 -3.973 10.512 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.248 -6.109 11.284 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.706 -3.494 13.086 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.929 -3.495 14.360 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.817 -6.103 12.925 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.683 -4.965 14.269 1.00 0.00 H new ATOM 488 N HIS A 35 -2.331 -6.174 5.953 1.00 0.00 N ATOM 489 CA HIS A 35 -3.264 -6.355 4.846 1.00 0.00 C ATOM 490 C HIS A 35 -2.809 -7.489 3.933 1.00 0.00 C ATOM 491 O HIS A 35 -3.525 -8.474 3.745 1.00 0.00 O ATOM 492 CB HIS A 35 -3.394 -5.060 4.044 1.00 0.00 C ATOM 493 CG HIS A 35 -3.668 -3.856 4.891 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.650 -3.823 5.858 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.080 -2.637 4.913 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.656 -2.636 6.437 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.712 -1.897 5.882 1.00 0.00 N ATOM 0 H HIS A 35 -2.053 -5.206 6.116 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.237 -6.615 5.262 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.475 -4.897 3.482 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.197 -5.172 3.316 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.275 -4.595 6.090 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.265 -2.308 4.285 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.320 -2.323 7.229 1.00 0.00 H new ATOM 505 N PHE A 36 -1.616 -7.344 3.366 1.00 0.00 N ATOM 506 CA PHE A 36 -1.067 -8.356 2.471 1.00 0.00 C ATOM 507 C PHE A 36 -1.111 -9.737 3.118 1.00 0.00 C ATOM 508 O PHE A 36 -1.497 -10.719 2.485 1.00 0.00 O ATOM 509 CB PHE A 36 0.373 -8.004 2.091 1.00 0.00 C ATOM 510 CG PHE A 36 0.924 -8.851 0.980 1.00 0.00 C ATOM 511 CD1 PHE A 36 1.496 -10.084 1.248 1.00 0.00 C ATOM 512 CD2 PHE A 36 0.871 -8.413 -0.334 1.00 0.00 C ATOM 513 CE1 PHE A 36 2.003 -10.865 0.227 1.00 0.00 C ATOM 514 CE2 PHE A 36 1.377 -9.190 -1.359 1.00 0.00 C ATOM 515 CZ PHE A 36 1.945 -10.417 -1.078 1.00 0.00 C ATOM 0 H PHE A 36 -1.011 -6.536 3.510 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.679 -8.377 1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.416 -6.956 1.794 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.009 -8.113 2.970 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.546 -10.439 2.267 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.429 -7.454 -0.559 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.444 -11.825 0.449 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.328 -8.838 -2.379 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.343 -11.025 -1.877 1.00 0.00 H new ATOM 525 N ARG A 37 -0.712 -9.803 4.384 1.00 0.00 N ATOM 526 CA ARG A 37 -0.704 -11.064 5.118 1.00 0.00 C ATOM 527 C ARG A 37 -2.126 -11.560 5.361 1.00 0.00 C ATOM 528 O ARG A 37 -3.058 -10.766 5.479 1.00 0.00 O ATOM 529 CB ARG A 37 0.025 -10.897 6.452 1.00 0.00 C ATOM 530 CG ARG A 37 0.710 -12.165 6.935 1.00 0.00 C ATOM 531 CD ARG A 37 2.139 -12.256 6.422 1.00 0.00 C ATOM 532 NE ARG A 37 2.958 -13.146 7.240 1.00 0.00 N ATOM 533 CZ ARG A 37 4.285 -13.097 7.277 1.00 0.00 C ATOM 534 NH1 ARG A 37 4.939 -12.204 6.546 1.00 0.00 N ATOM 535 NH2 ARG A 37 4.961 -13.941 8.046 1.00 0.00 N ATOM 0 H ARG A 37 -0.390 -8.999 4.923 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.178 -11.804 4.515 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.770 -10.107 6.353 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.689 -10.569 7.208 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.711 -12.187 8.025 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.146 -13.035 6.600 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.132 -12.614 5.392 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.584 -11.261 6.411 1.00 0.00 H new ATOM 0 HE ARG A 37 2.485 -13.844 7.815 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.423 -11.553 5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.958 -12.168 6.576 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.462 -14.629 8.610 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.980 -13.902 8.073 1.00 0.00 H new ATOM 549 N GLU A 38 -2.283 -12.878 5.434 1.00 0.00 N ATOM 550 CA GLU A 38 -3.591 -13.479 5.662 1.00 0.00 C ATOM 551 C GLU A 38 -3.829 -13.718 7.150 1.00 0.00 C ATOM 552 O GLU A 38 -3.626 -14.823 7.654 1.00 0.00 O ATOM 553 CB GLU A 38 -3.711 -14.799 4.897 1.00 0.00 C ATOM 554 CG GLU A 38 -4.998 -15.555 5.184 1.00 0.00 C ATOM 555 CD GLU A 38 -4.881 -17.038 4.893 1.00 0.00 C ATOM 556 OE1 GLU A 38 -4.798 -17.403 3.701 1.00 0.00 O ATOM 557 OE2 GLU A 38 -4.872 -17.834 5.855 1.00 0.00 O ATOM 0 H GLU A 38 -1.521 -13.549 5.339 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.349 -12.785 5.297 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.650 -14.596 3.828 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.862 -15.434 5.150 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.272 -15.414 6.230 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.804 -15.133 4.584 1.00 0.00 H new ATOM 564 N LYS A 39 -4.259 -12.674 7.850 1.00 0.00 N ATOM 565 CA LYS A 39 -4.526 -12.768 9.280 1.00 0.00 C ATOM 566 C LYS A 39 -5.353 -14.009 9.600 1.00 0.00 C ATOM 567 O LYS A 39 -6.532 -14.087 9.253 1.00 0.00 O ATOM 568 CB LYS A 39 -5.258 -11.515 9.767 1.00 0.00 C ATOM 569 CG LYS A 39 -5.231 -11.342 11.276 1.00 0.00 C ATOM 570 CD LYS A 39 -3.855 -10.919 11.764 1.00 0.00 C ATOM 571 CE LYS A 39 -3.578 -9.457 11.450 1.00 0.00 C ATOM 572 NZ LYS A 39 -2.605 -8.859 12.406 1.00 0.00 N ATOM 0 H LYS A 39 -4.430 -11.752 7.449 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.570 -12.847 9.797 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.809 -10.638 9.301 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.295 -11.557 9.433 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.968 -10.595 11.571 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.516 -12.278 11.756 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.783 -11.081 12.839 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.094 -11.543 11.296 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.190 -9.371 10.435 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.512 -8.895 11.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.443 -7.862 12.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.986 -8.918 13.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.706 -9.379 12.356 1.00 0.00 H new ATOM 586 N SER A 40 -4.728 -14.977 10.263 1.00 0.00 N ATOM 587 CA SER A 40 -5.406 -16.215 10.627 1.00 0.00 C ATOM 588 C SER A 40 -5.354 -16.440 12.135 1.00 0.00 C ATOM 589 O SER A 40 -5.134 -17.558 12.600 1.00 0.00 O ATOM 590 CB SER A 40 -4.771 -17.402 9.900 1.00 0.00 C ATOM 591 OG SER A 40 -5.602 -18.547 9.971 1.00 0.00 O ATOM 0 H SER A 40 -3.753 -14.927 10.559 1.00 0.00 H new ATOM 0 HA SER A 40 -6.450 -16.130 10.326 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.594 -17.141 8.857 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.800 -17.626 10.341 1.00 0.00 H new ATOM 0 HG SER A 40 -5.809 -18.744 10.909 1.00 0.00 H new ATOM 597 N SER A 41 -5.559 -15.368 12.894 1.00 0.00 N ATOM 598 CA SER A 41 -5.532 -15.447 14.350 1.00 0.00 C ATOM 599 C SER A 41 -6.865 -14.999 14.943 1.00 0.00 C ATOM 600 O SER A 41 -7.034 -13.837 15.311 1.00 0.00 O ATOM 601 CB SER A 41 -4.398 -14.584 14.907 1.00 0.00 C ATOM 602 OG SER A 41 -4.191 -14.842 16.285 1.00 0.00 O ATOM 0 H SER A 41 -5.745 -14.435 12.525 1.00 0.00 H new ATOM 0 HA SER A 41 -5.360 -16.486 14.630 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.480 -14.783 14.354 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.634 -13.530 14.763 1.00 0.00 H new ATOM 0 HG SER A 41 -3.460 -14.279 16.617 1.00 0.00 H new ATOM 608 N GLY A 42 -7.809 -15.931 15.032 1.00 0.00 N ATOM 609 CA GLY A 42 -9.115 -15.614 15.580 1.00 0.00 C ATOM 610 C GLY A 42 -9.925 -14.715 14.667 1.00 0.00 C ATOM 611 O GLY A 42 -9.683 -14.639 13.462 1.00 0.00 O ATOM 0 H GLY A 42 -7.693 -16.900 14.734 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.665 -16.538 15.756 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.991 -15.127 16.547 1.00 0.00 H new ATOM 615 N PRO A 43 -10.913 -14.015 15.244 1.00 0.00 N ATOM 616 CA PRO A 43 -11.782 -13.106 14.491 1.00 0.00 C ATOM 617 C PRO A 43 -11.044 -11.859 14.015 1.00 0.00 C ATOM 618 O PRO A 43 -9.955 -11.549 14.498 1.00 0.00 O ATOM 619 CB PRO A 43 -12.866 -12.731 15.505 1.00 0.00 C ATOM 620 CG PRO A 43 -12.219 -12.913 16.835 1.00 0.00 C ATOM 621 CD PRO A 43 -11.257 -14.057 16.675 1.00 0.00 C ATOM 0 HA PRO A 43 -12.169 -13.570 13.584 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.201 -11.703 15.365 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.744 -13.369 15.401 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.699 -12.006 17.143 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.961 -13.132 17.603 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.376 -13.932 17.304 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.713 -15.008 16.951 1.00 0.00 H new ATOM 629 N SER A 44 -11.643 -11.148 13.066 1.00 0.00 N ATOM 630 CA SER A 44 -11.040 -9.936 12.523 1.00 0.00 C ATOM 631 C SER A 44 -11.774 -8.694 13.020 1.00 0.00 C ATOM 632 O SER A 44 -12.035 -7.766 12.255 1.00 0.00 O ATOM 633 CB SER A 44 -11.058 -9.974 10.994 1.00 0.00 C ATOM 634 OG SER A 44 -9.912 -10.636 10.487 1.00 0.00 O ATOM 0 H SER A 44 -12.545 -11.390 12.657 1.00 0.00 H new ATOM 0 HA SER A 44 -10.007 -9.888 12.867 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.958 -10.484 10.650 1.00 0.00 H new ATOM 0 HB3 SER A 44 -11.098 -8.958 10.602 1.00 0.00 H new ATOM 0 HG SER A 44 -9.948 -10.649 9.508 1.00 0.00 H new ATOM 640 N SER A 45 -12.104 -8.686 14.308 1.00 0.00 N ATOM 641 CA SER A 45 -12.811 -7.560 14.908 1.00 0.00 C ATOM 642 C SER A 45 -12.445 -7.413 16.382 1.00 0.00 C ATOM 643 O SER A 45 -12.533 -8.367 17.154 1.00 0.00 O ATOM 644 CB SER A 45 -14.323 -7.744 14.762 1.00 0.00 C ATOM 645 OG SER A 45 -14.683 -7.954 13.408 1.00 0.00 O ATOM 0 H SER A 45 -11.893 -9.446 14.955 1.00 0.00 H new ATOM 0 HA SER A 45 -12.510 -6.653 14.384 1.00 0.00 H new ATOM 0 HB2 SER A 45 -14.649 -8.592 15.364 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.838 -6.864 15.146 1.00 0.00 H new ATOM 0 HG SER A 45 -15.654 -8.070 13.342 1.00 0.00 H new ATOM 651 N GLY A 46 -12.033 -6.208 16.766 1.00 0.00 N ATOM 652 CA GLY A 46 -11.660 -5.956 18.145 1.00 0.00 C ATOM 653 C GLY A 46 -10.170 -5.729 18.310 1.00 0.00 C ATOM 654 O GLY A 46 -9.406 -6.100 17.421 1.00 0.00 O ATOM 0 H GLY A 46 -11.951 -5.402 16.146 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.200 -5.083 18.511 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.966 -6.801 18.761 1.00 0.00 H new TER 658 GLY A 46 HETATM 659 ZN ZN A 201 -4.225 0.095 6.228 1.00 0.00 ZN