USER MOD reduce.3.24.130724 H: found=0, std=0, add=542, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 536 hydrogens (19 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: P 4 M3L H2 : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 74 LYS NZ :NH3+ -139:sc= -0.12 (180deg=-0.455) USER MOD Set 1.2: A 78 ASN : amide:sc= -0.0694 K(o=-0.19,f=-1.2) USER MOD Set 2.1: A 54 TYR OH : rot -100:sc= -0.3 USER MOD Set 2.2: P 3 THR OG1 : rot 67:sc= -1.89 USER MOD Set 3.1: A 42 CYS SG : rot 137:sc= -68.4! USER MOD Set 3.2: A 44 ASN :FLIP amide:sc= -15.1! C(o=-4e+02!,f=-2.4e+02!) USER MOD Set 3.3: A 47 CYS SG : rot -126:sc= -48.9! USER MOD Set 3.4: A 69 CYS SG : rot 172:sc= -61.6! USER MOD Set 3.5: A 73 CYS SG : rot -145:sc= -49! USER MOD Set 4.1: A 33 ASN :FLIP amide:sc= -4.03! C(o=-29!,f=-24!) USER MOD Set 4.2: A 36 TYR OH : rot 84:sc= 0.808 USER MOD Set 4.3: A 39 MET CE :methyl 158:sc= -7.14! (180deg=-5.66!) USER MOD Set 4.4: A 53 HIS :FLIP no HD1:sc= -13.8! C(o=-25!,f=-24!) USER MOD Set 5.1: A 29 CYS SG : rot -113:sc= -37.2! USER MOD Set 5.2: A 31 CYS SG : rot 80:sc= -38.4! USER MOD Set 5.3: A 56 CYS SG : rot -97:sc= -41.4! USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.242 USER MOD Single : A 35 SER OG : rot 71:sc= 0.182 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -160:sc= -0.144 (180deg=-0.937) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -122:sc= 1.1 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.31) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ 171:sc= -1.78 (180deg=-1.82) USER MOD Single : P 5 GLN : amide:sc=-0.00146 X(o=-0.0015,f=-0.37) USER MOD Single : P 6 THR OG1 : rot -166:sc= -0.283 USER MOD Single : P 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.331 18.373 1.885 1.00 25.00 N ATOM 2 CA GLN A 24 -5.920 18.021 1.821 1.00 25.00 C ATOM 3 C GLN A 24 -5.728 16.892 0.814 1.00 25.00 C ATOM 4 O GLN A 24 -6.412 15.869 0.885 1.00 25.00 O ATOM 5 CB GLN A 24 -5.427 17.576 3.200 1.00 50.00 C ATOM 6 CG GLN A 24 -3.915 17.336 3.157 1.00 50.00 C ATOM 7 CD GLN A 24 -3.417 16.884 4.526 1.00 50.00 C ATOM 8 OE1 GLN A 24 -3.955 15.939 5.103 1.00 50.00 O ATOM 9 NE2 GLN A 24 -2.416 17.508 5.083 1.00 50.00 N ATOM 0 HA GLN A 24 -5.345 18.892 1.507 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -5.663 18.337 3.944 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -5.941 16.664 3.503 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -3.680 16.580 2.408 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -3.402 18.250 2.858 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -1.972 18.291 4.603 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -2.077 17.213 5.999 1.00 50.00 H new ATOM 18 N GLU A 25 -4.811 17.083 -0.130 1.00 50.00 N ATOM 19 CA GLU A 25 -4.562 16.072 -1.150 1.00 50.00 C ATOM 20 C GLU A 25 -3.070 15.786 -1.284 1.00 50.00 C ATOM 21 O GLU A 25 -2.278 16.677 -1.590 1.00 50.00 O ATOM 22 CB GLU A 25 -5.127 16.548 -2.493 1.00 50.00 C ATOM 23 CG GLU A 25 -6.660 16.567 -2.423 1.00 50.00 C ATOM 24 CD GLU A 25 -7.264 16.755 -3.817 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.523 17.069 -4.735 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.466 16.582 -3.944 1.00 50.00 O ATOM 0 H GLU A 25 -4.234 17.920 -0.209 1.00 50.00 H new ATOM 0 HA GLU A 25 -5.058 15.149 -0.851 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.750 17.544 -2.726 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.797 15.887 -3.294 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.021 15.635 -1.988 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.989 17.373 -1.767 1.00 50.00 H new ATOM 33 N GLU A 26 -2.700 14.528 -1.052 1.00 12.50 N ATOM 34 CA GLU A 26 -1.307 14.105 -1.146 1.00 12.50 C ATOM 35 C GLU A 26 -1.217 12.755 -1.852 1.00 12.50 C ATOM 36 O GLU A 26 -1.975 11.835 -1.544 1.00 12.50 O ATOM 37 CB GLU A 26 -0.703 13.996 0.258 1.00 12.50 C ATOM 38 CG GLU A 26 0.797 13.702 0.155 1.00 12.50 C ATOM 39 CD GLU A 26 1.425 13.635 1.547 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.904 14.273 2.449 1.00 50.00 O ATOM 41 OE2 GLU A 26 2.420 12.945 1.690 1.00 50.00 O ATOM 0 H GLU A 26 -3.349 13.783 -0.797 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.750 14.844 -1.721 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -0.864 14.924 0.807 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -1.201 13.204 0.818 1.00 12.50 H new ATOM 0 HG2 GLU A 26 0.954 12.758 -0.367 1.00 12.50 H new ATOM 0 HG3 GLU A 26 1.286 14.477 -0.434 1.00 12.50 H new ATOM 48 N VAL A 27 -0.290 12.641 -2.802 1.00 12.50 N ATOM 49 CA VAL A 27 -0.115 11.396 -3.545 1.00 12.50 C ATOM 50 C VAL A 27 0.588 10.356 -2.675 1.00 12.50 C ATOM 51 O VAL A 27 1.382 10.707 -1.802 1.00 12.50 O ATOM 52 CB VAL A 27 0.684 11.663 -4.827 1.00 16.66 C ATOM 53 CG1 VAL A 27 1.036 10.341 -5.517 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.165 12.518 -5.774 1.00 16.66 C ATOM 0 H VAL A 27 0.347 13.390 -3.073 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.094 11.003 -3.821 1.00 12.50 H new ATOM 0 HB VAL A 27 1.606 12.186 -4.573 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.603 10.544 -6.425 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.636 9.728 -4.844 1.00 16.66 H new ATOM 0 HG13 VAL A 27 0.120 9.809 -5.773 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.395 12.713 -6.689 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.085 11.987 -6.018 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.410 13.463 -5.290 1.00 16.66 H new ATOM 64 N TYR A 28 0.274 9.078 -2.900 1.00 12.50 N ATOM 65 CA TYR A 28 0.871 8.005 -2.106 1.00 12.50 C ATOM 66 C TYR A 28 1.217 6.783 -2.965 1.00 12.50 C ATOM 67 O TYR A 28 2.351 6.652 -3.432 1.00 12.50 O ATOM 68 CB TYR A 28 -0.094 7.599 -0.988 1.00 12.50 C ATOM 69 CG TYR A 28 -0.168 8.696 0.043 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.908 8.909 0.911 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.311 9.499 0.134 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.843 9.923 1.871 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.376 10.514 1.096 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.298 10.725 1.964 1.00 12.50 C ATOM 75 OH TYR A 28 -0.362 11.723 2.913 1.00 12.50 O ATOM 0 H TYR A 28 -0.382 8.765 -3.616 1.00 12.50 H new ATOM 0 HA TYR A 28 1.801 8.381 -1.679 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.084 7.408 -1.401 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.242 6.672 -0.523 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.790 8.290 0.839 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.141 9.336 -0.537 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.674 10.087 2.541 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.257 11.134 1.169 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.222 12.187 2.842 1.00 12.50 H new ATOM 85 N CYS A 29 0.249 5.878 -3.150 1.00 12.50 N ATOM 86 CA CYS A 29 0.483 4.659 -3.935 1.00 12.50 C ATOM 87 C CYS A 29 1.038 4.986 -5.319 1.00 12.50 C ATOM 88 O CYS A 29 0.930 6.119 -5.791 1.00 12.50 O ATOM 89 CB CYS A 29 -0.813 3.833 -4.046 1.00 12.50 C ATOM 90 SG CYS A 29 -1.602 4.030 -5.691 1.00 12.50 S ATOM 0 H CYS A 29 -0.694 5.964 -2.772 1.00 12.50 H new ATOM 0 HA CYS A 29 1.231 4.062 -3.413 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.590 2.780 -3.873 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.510 4.143 -3.268 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.730 4.663 -5.558 1.00 12.50 H new ATOM 95 N PHE A 30 1.646 3.982 -5.956 1.00 12.50 N ATOM 96 CA PHE A 30 2.238 4.159 -7.285 1.00 12.50 C ATOM 97 C PHE A 30 1.193 4.602 -8.308 1.00 12.50 C ATOM 98 O PHE A 30 1.485 4.728 -9.497 1.00 12.50 O ATOM 99 CB PHE A 30 2.886 2.848 -7.740 1.00 16.66 C ATOM 100 CG PHE A 30 4.064 2.538 -6.844 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.313 3.116 -7.102 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.905 1.674 -5.753 1.00 16.66 C ATOM 103 CE1 PHE A 30 6.402 2.831 -6.270 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.995 1.389 -4.922 1.00 50.00 C ATOM 105 CZ PHE A 30 6.243 1.967 -5.180 1.00 50.00 C ATOM 0 H PHE A 30 1.741 3.041 -5.575 1.00 12.50 H new ATOM 0 HA PHE A 30 2.995 4.941 -7.217 1.00 12.50 H new ATOM 0 HB2 PHE A 30 2.160 2.036 -7.700 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.214 2.931 -8.776 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.436 3.782 -7.943 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.942 1.228 -5.553 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.365 3.278 -6.469 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.873 0.722 -4.081 1.00 50.00 H new ATOM 0 HZ PHE A 30 7.083 1.747 -4.538 1.00 50.00 H new ATOM 115 N CYS A 31 -0.015 4.850 -7.829 1.00 12.50 N ATOM 116 CA CYS A 31 -1.106 5.296 -8.680 1.00 12.50 C ATOM 117 C CYS A 31 -0.883 6.748 -9.102 1.00 12.50 C ATOM 118 O CYS A 31 -1.524 7.243 -10.031 1.00 12.50 O ATOM 119 CB CYS A 31 -2.421 5.167 -7.911 1.00 12.50 C ATOM 120 SG CYS A 31 -2.137 4.200 -6.380 1.00 12.50 S ATOM 0 H CYS A 31 -0.266 4.749 -6.846 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.146 4.679 -9.577 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.809 6.155 -7.664 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.171 4.676 -8.531 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.612 4.969 -5.472 1.00 12.50 H new ATOM 125 N ARG A 32 0.045 7.414 -8.407 1.00 12.50 N ATOM 126 CA ARG A 32 0.390 8.810 -8.684 1.00 12.50 C ATOM 127 C ARG A 32 -0.778 9.748 -8.408 1.00 12.50 C ATOM 128 O ARG A 32 -0.742 10.920 -8.784 1.00 12.50 O ATOM 129 CB ARG A 32 0.867 8.978 -10.132 1.00 12.50 C ATOM 130 CG ARG A 32 2.140 8.153 -10.352 1.00 12.50 C ATOM 131 CD ARG A 32 3.246 8.651 -9.420 1.00 50.00 C ATOM 132 NE ARG A 32 4.461 7.884 -9.641 1.00 50.00 N ATOM 133 CZ ARG A 32 5.639 8.311 -9.199 1.00 50.00 C ATOM 134 NH1 ARG A 32 5.736 9.472 -8.609 1.00 50.00 N ATOM 135 NH2 ARG A 32 6.699 7.573 -9.370 1.00 50.00 N ATOM 0 H ARG A 32 0.576 7.001 -7.640 1.00 12.50 H new ATOM 0 HA ARG A 32 1.203 9.078 -8.009 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.088 8.654 -10.822 1.00 12.50 H new ATOM 0 HB3 ARG A 32 1.062 10.030 -10.342 1.00 12.50 H new ATOM 0 HG2 ARG A 32 1.939 7.099 -10.162 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.462 8.234 -11.390 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.436 9.709 -9.599 1.00 50.00 H new ATOM 0 HD3 ARG A 32 2.929 8.556 -8.381 1.00 50.00 H new ATOM 0 HE ARG A 32 4.408 6.999 -10.146 1.00 50.00 H new ATOM 0 HH11 ARG A 32 4.906 10.053 -8.487 1.00 50.00 H new ATOM 0 HH12 ARG A 32 6.641 9.798 -8.270 1.00 50.00 H new ATOM 0 HH21 ARG A 32 6.622 6.672 -9.841 1.00 50.00 H new ATOM 0 HH22 ARG A 32 7.606 7.897 -9.032 1.00 50.00 H new ATOM 149 N ASN A 33 -1.796 9.246 -7.723 1.00 12.50 N ATOM 150 CA ASN A 33 -2.940 10.078 -7.377 1.00 12.50 C ATOM 151 C ASN A 33 -3.003 10.241 -5.866 1.00 12.50 C ATOM 152 O ASN A 33 -2.154 9.722 -5.145 1.00 12.50 O ATOM 153 CB ASN A 33 -4.240 9.491 -7.933 1.00 12.50 C ATOM 154 CG ASN A 33 -4.285 7.988 -7.708 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.189 7.522 -6.495 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -4.415 7.221 -8.661 1.00 50.00 N flip ATOM 0 H ASN A 33 -1.854 8.280 -7.400 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.818 11.061 -7.832 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.095 9.963 -7.449 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.317 9.708 -8.998 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.490 7.592 -9.608 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.448 6.214 -8.504 1.00 50.00 H new ATOM 163 N VAL A 34 -3.973 11.013 -5.405 1.00 12.50 N ATOM 164 CA VAL A 34 -4.100 11.311 -3.984 1.00 12.50 C ATOM 165 C VAL A 34 -4.899 10.265 -3.211 1.00 12.50 C ATOM 166 O VAL A 34 -5.727 9.538 -3.765 1.00 12.50 O ATOM 167 CB VAL A 34 -4.754 12.690 -3.853 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.305 12.899 -2.438 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.707 13.762 -4.169 1.00 12.50 C ATOM 0 H VAL A 34 -4.685 11.446 -5.993 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.104 11.299 -3.542 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.587 12.761 -4.553 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.765 13.885 -2.368 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -6.051 12.135 -2.222 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.491 12.826 -1.716 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.159 14.750 -4.080 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.877 13.678 -3.467 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.339 13.622 -5.185 1.00 12.50 H new ATOM 179 N SER A 35 -4.631 10.228 -1.907 1.00 12.50 N ATOM 180 CA SER A 35 -5.295 9.316 -0.991 1.00 12.50 C ATOM 181 C SER A 35 -6.808 9.535 -1.018 1.00 12.50 C ATOM 182 O SER A 35 -7.303 10.507 -0.447 1.00 12.50 O ATOM 183 CB SER A 35 -4.762 9.586 0.421 1.00 12.50 C ATOM 184 OG SER A 35 -5.770 9.297 1.385 1.00 12.50 O ATOM 0 H SER A 35 -3.944 10.834 -1.459 1.00 12.50 H new ATOM 0 HA SER A 35 -5.094 8.287 -1.288 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.881 8.973 0.609 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.451 10.627 0.509 1.00 12.50 H new ATOM 0 HG SER A 35 -5.911 8.328 1.431 1.00 12.50 H new ATOM 190 N TYR A 36 -7.548 8.637 -1.676 1.00 12.50 N ATOM 191 CA TYR A 36 -9.000 8.787 -1.737 1.00 12.50 C ATOM 192 C TYR A 36 -9.606 8.638 -0.340 1.00 12.50 C ATOM 193 O TYR A 36 -10.047 9.617 0.263 1.00 12.50 O ATOM 194 CB TYR A 36 -9.644 7.759 -2.680 1.00 12.50 C ATOM 195 CG TYR A 36 -8.680 7.291 -3.751 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.222 8.169 -4.747 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.273 5.953 -3.758 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.359 7.697 -5.751 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.410 5.485 -4.754 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.953 6.352 -5.751 1.00 12.50 C ATOM 201 OH TYR A 36 -6.110 5.878 -6.740 1.00 12.50 O ATOM 0 H TYR A 36 -7.176 7.820 -2.161 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.205 9.784 -2.128 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -9.988 6.901 -2.102 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.523 8.199 -3.151 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.532 9.204 -4.741 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -8.626 5.279 -2.992 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -7.008 8.368 -6.522 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.096 4.452 -4.753 1.00 12.50 H new ATOM 0 HH TYR A 36 -5.180 6.073 -6.499 1.00 12.50 H new ATOM 211 N GLY A 37 -9.625 7.406 0.167 1.00 16.66 N ATOM 212 CA GLY A 37 -10.176 7.138 1.492 1.00 16.66 C ATOM 213 C GLY A 37 -9.490 5.933 2.130 1.00 16.66 C ATOM 214 O GLY A 37 -8.528 6.085 2.884 1.00 16.66 O ATOM 0 H GLY A 37 -9.267 6.583 -0.317 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -10.048 8.014 2.128 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.248 6.954 1.415 1.00 16.66 H new ATOM 218 N PRO A 38 -9.960 4.748 1.829 1.00 12.50 N ATOM 219 CA PRO A 38 -9.376 3.480 2.365 1.00 12.50 C ATOM 220 C PRO A 38 -7.913 3.331 1.949 1.00 12.50 C ATOM 221 O PRO A 38 -7.616 3.163 0.766 1.00 12.50 O ATOM 222 CB PRO A 38 -10.240 2.375 1.741 1.00 50.00 C ATOM 223 CG PRO A 38 -11.484 3.047 1.264 1.00 50.00 C ATOM 224 CD PRO A 38 -11.104 4.489 0.946 1.00 50.00 C ATOM 0 HA PRO A 38 -9.380 3.448 3.455 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.718 1.890 0.916 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.471 1.600 2.472 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.881 2.547 0.380 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -12.262 3.010 2.027 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.836 4.611 -0.103 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.928 5.174 1.146 1.00 50.00 H new ATOM 232 N MET A 39 -7.003 3.415 2.919 1.00 12.50 N ATOM 233 CA MET A 39 -5.574 3.306 2.624 1.00 12.50 C ATOM 234 C MET A 39 -4.845 2.469 3.663 1.00 12.50 C ATOM 235 O MET A 39 -5.361 2.209 4.745 1.00 12.50 O ATOM 236 CB MET A 39 -4.932 4.688 2.597 1.00 12.50 C ATOM 237 CG MET A 39 -5.567 5.550 1.508 1.00 12.50 C ATOM 238 SD MET A 39 -4.550 7.017 1.252 1.00 12.50 S ATOM 239 CE MET A 39 -3.029 6.178 0.752 1.00 12.50 C ATOM 0 H MET A 39 -7.225 3.556 3.904 1.00 12.50 H new ATOM 0 HA MET A 39 -5.489 2.823 1.651 1.00 12.50 H new ATOM 0 HB2 MET A 39 -5.052 5.170 3.567 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.861 4.595 2.417 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.651 4.983 0.581 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.577 5.838 1.798 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.404 6.866 0.183 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.489 5.845 1.638 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.276 5.316 0.132 1.00 12.50 H new ATOM 249 N VAL A 40 -3.628 2.066 3.309 1.00 12.50 N ATOM 250 CA VAL A 40 -2.791 1.263 4.192 1.00 12.50 C ATOM 251 C VAL A 40 -1.321 1.610 3.969 1.00 12.50 C ATOM 252 O VAL A 40 -0.949 2.095 2.901 1.00 12.50 O ATOM 253 CB VAL A 40 -3.017 -0.224 3.905 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.763 -0.498 2.418 1.00 12.50 C ATOM 255 CG2 VAL A 40 -2.059 -1.069 4.754 1.00 12.50 C ATOM 0 H VAL A 40 -3.198 2.285 2.410 1.00 12.50 H new ATOM 0 HA VAL A 40 -3.057 1.476 5.227 1.00 12.50 H new ATOM 0 HB VAL A 40 -4.044 -0.489 4.156 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.923 -1.556 2.210 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.449 0.098 1.816 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.736 -0.231 2.169 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.224 -2.126 4.546 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -1.029 -0.808 4.510 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.242 -0.875 5.811 1.00 12.50 H new ATOM 265 N ALA A 41 -0.492 1.358 4.976 1.00 12.50 N ATOM 266 CA ALA A 41 0.936 1.647 4.874 1.00 12.50 C ATOM 267 C ALA A 41 1.722 0.373 4.580 1.00 12.50 C ATOM 268 O ALA A 41 1.438 -0.684 5.143 1.00 12.50 O ATOM 269 CB ALA A 41 1.432 2.260 6.183 1.00 50.00 C ATOM 0 H ALA A 41 -0.781 0.956 5.868 1.00 12.50 H new ATOM 0 HA ALA A 41 1.090 2.351 4.056 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.498 2.474 6.104 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.890 3.185 6.380 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.263 1.559 7.000 1.00 50.00 H new ATOM 275 N CYS A 42 2.714 0.480 3.693 1.00 12.50 N ATOM 276 CA CYS A 42 3.535 -0.676 3.337 1.00 12.50 C ATOM 277 C CYS A 42 4.158 -1.290 4.587 1.00 12.50 C ATOM 278 O CYS A 42 4.967 -0.652 5.262 1.00 12.50 O ATOM 279 CB CYS A 42 4.657 -0.266 2.370 1.00 12.50 C ATOM 280 SG CYS A 42 4.947 -1.632 1.119 1.00 12.50 S ATOM 0 H CYS A 42 2.965 1.345 3.214 1.00 12.50 H new ATOM 0 HA CYS A 42 2.890 -1.409 2.852 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.389 0.658 1.858 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.574 -0.068 2.925 1.00 12.50 H new ATOM 0 HG CYS A 42 5.099 -1.113 -0.063 1.00 12.50 H new ATOM 285 N ASP A 43 3.785 -2.531 4.885 1.00 12.50 N ATOM 286 CA ASP A 43 4.331 -3.218 6.051 1.00 12.50 C ATOM 287 C ASP A 43 5.398 -4.211 5.608 1.00 12.50 C ATOM 288 O ASP A 43 5.443 -5.354 6.065 1.00 12.50 O ATOM 289 CB ASP A 43 3.214 -3.928 6.826 1.00 12.50 C ATOM 290 CG ASP A 43 3.053 -3.282 8.202 1.00 12.50 C ATOM 291 OD1 ASP A 43 2.970 -2.065 8.261 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.018 -4.013 9.178 1.00 12.50 O ATOM 0 H ASP A 43 3.115 -3.076 4.343 1.00 12.50 H new ATOM 0 HA ASP A 43 4.788 -2.485 6.716 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.277 -3.866 6.272 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.450 -4.987 6.936 1.00 12.50 H new ATOM 297 N ASN A 44 6.258 -3.744 4.712 1.00 12.50 N ATOM 298 CA ASN A 44 7.344 -4.558 4.186 1.00 12.50 C ATOM 299 C ASN A 44 8.678 -3.840 4.429 1.00 12.50 C ATOM 300 O ASN A 44 8.845 -2.684 4.042 1.00 12.50 O ATOM 301 CB ASN A 44 7.094 -4.819 2.688 1.00 12.50 C ATOM 302 CG ASN A 44 8.375 -4.727 1.866 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.458 -5.316 2.280 1.00 12.50 O flip ATOM 304 ND2 ASN A 44 8.380 -4.115 0.802 1.00 12.50 N flip ATOM 0 H ASN A 44 6.223 -2.798 4.332 1.00 12.50 H new ATOM 0 HA ASN A 44 7.388 -5.521 4.694 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.654 -5.808 2.562 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.370 -4.097 2.311 1.00 12.50 H new ATOM 0 HD21 ASN A 44 7.531 -3.652 0.476 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.233 -4.069 0.244 1.00 12.50 H new ATOM 311 N PRO A 45 9.608 -4.499 5.090 1.00 12.50 N ATOM 312 CA PRO A 45 10.951 -3.924 5.431 1.00 12.50 C ATOM 313 C PRO A 45 11.555 -3.073 4.310 1.00 12.50 C ATOM 314 O PRO A 45 12.406 -2.217 4.560 1.00 12.50 O ATOM 315 CB PRO A 45 11.797 -5.165 5.708 1.00 25.00 C ATOM 316 CG PRO A 45 10.834 -6.172 6.246 1.00 25.00 C ATOM 317 CD PRO A 45 9.481 -5.883 5.589 1.00 25.00 C ATOM 0 HA PRO A 45 10.894 -3.232 6.271 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.280 -5.525 4.800 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.589 -4.952 6.426 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.166 -7.185 6.018 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.761 -6.097 7.331 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.275 -6.581 4.778 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.663 -5.975 6.304 1.00 25.00 H new ATOM 325 N ALA A 46 11.097 -3.304 3.086 1.00 12.50 N ATOM 326 CA ALA A 46 11.572 -2.550 1.931 1.00 12.50 C ATOM 327 C ALA A 46 10.533 -1.495 1.553 1.00 12.50 C ATOM 328 O ALA A 46 10.711 -0.316 1.855 1.00 12.50 O ATOM 329 CB ALA A 46 11.816 -3.497 0.755 1.00 50.00 C ATOM 0 H ALA A 46 10.394 -4.010 2.866 1.00 12.50 H new ATOM 0 HA ALA A 46 12.511 -2.055 2.180 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.170 -2.927 -0.104 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.566 -4.237 1.034 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.886 -4.003 0.496 1.00 50.00 H new ATOM 335 N CYS A 47 9.441 -1.944 0.916 1.00 12.50 N ATOM 336 CA CYS A 47 8.334 -1.062 0.511 1.00 12.50 C ATOM 337 C CYS A 47 8.814 0.387 0.313 1.00 12.50 C ATOM 338 O CYS A 47 8.850 1.170 1.264 1.00 12.50 O ATOM 339 CB CYS A 47 7.247 -1.094 1.596 1.00 12.50 C ATOM 340 SG CYS A 47 5.746 -2.024 1.044 1.00 12.50 S ATOM 0 H CYS A 47 9.300 -2.923 0.668 1.00 12.50 H new ATOM 0 HA CYS A 47 7.937 -1.420 -0.439 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.648 -1.556 2.498 1.00 12.50 H new ATOM 0 HB3 CYS A 47 6.966 -0.074 1.858 1.00 12.50 H new ATOM 0 HG CYS A 47 4.693 -1.276 1.193 1.00 12.50 H new ATOM 345 N PRO A 48 9.183 0.748 -0.893 1.00 12.50 N ATOM 346 CA PRO A 48 9.679 2.123 -1.225 1.00 12.50 C ATOM 347 C PRO A 48 8.884 3.238 -0.535 1.00 12.50 C ATOM 348 O PRO A 48 9.435 4.292 -0.217 1.00 12.50 O ATOM 349 CB PRO A 48 9.530 2.190 -2.744 1.00 25.00 C ATOM 350 CG PRO A 48 9.689 0.780 -3.209 1.00 25.00 C ATOM 351 CD PRO A 48 9.166 -0.119 -2.083 1.00 25.00 C ATOM 0 HA PRO A 48 10.700 2.281 -0.877 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.558 2.592 -3.028 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.285 2.839 -3.187 1.00 25.00 H new ATOM 0 HG2 PRO A 48 9.130 0.611 -4.130 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.734 0.560 -3.426 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.161 -0.482 -2.297 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.799 -0.996 -1.946 1.00 25.00 H new ATOM 359 N PHE A 49 7.598 2.992 -0.297 1.00 12.50 N ATOM 360 CA PHE A 49 6.743 3.974 0.371 1.00 12.50 C ATOM 361 C PHE A 49 6.045 3.317 1.560 1.00 12.50 C ATOM 362 O PHE A 49 6.237 2.129 1.807 1.00 12.50 O ATOM 363 CB PHE A 49 5.710 4.530 -0.617 1.00 50.00 C ATOM 364 CG PHE A 49 6.355 5.584 -1.484 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.437 6.908 -1.036 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.872 5.236 -2.739 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.034 7.883 -1.842 1.00 50.00 C ATOM 368 CE2 PHE A 49 7.469 6.211 -3.544 1.00 50.00 C ATOM 369 CZ PHE A 49 7.551 7.536 -3.097 1.00 50.00 C ATOM 0 H PHE A 49 7.125 2.126 -0.555 1.00 12.50 H new ATOM 0 HA PHE A 49 7.355 4.801 0.732 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.316 3.725 -1.238 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.866 4.957 -0.075 1.00 50.00 H new ATOM 0 HD1 PHE A 49 6.039 7.176 -0.068 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.809 4.215 -3.085 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.096 8.904 -1.496 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.867 5.942 -4.511 1.00 50.00 H new ATOM 0 HZ PHE A 49 8.012 8.289 -3.719 1.00 50.00 H new ATOM 379 N GLU A 50 5.243 4.083 2.299 1.00 12.50 N ATOM 380 CA GLU A 50 4.543 3.528 3.459 1.00 12.50 C ATOM 381 C GLU A 50 3.116 4.067 3.555 1.00 12.50 C ATOM 382 O GLU A 50 2.598 4.299 4.647 1.00 12.50 O ATOM 383 CB GLU A 50 5.323 3.832 4.744 1.00 12.50 C ATOM 384 CG GLU A 50 6.215 2.631 5.080 1.00 12.50 C ATOM 385 CD GLU A 50 6.939 2.841 6.412 1.00 12.50 C ATOM 386 OE1 GLU A 50 7.019 3.975 6.858 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.404 1.859 6.966 1.00 12.50 O ATOM 0 H GLU A 50 5.063 5.071 2.121 1.00 12.50 H new ATOM 0 HA GLU A 50 4.481 2.447 3.333 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.930 4.728 4.613 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.634 4.031 5.565 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.609 1.726 5.130 1.00 12.50 H new ATOM 0 HG3 GLU A 50 6.945 2.482 4.285 1.00 12.50 H new ATOM 394 N TRP A 51 2.485 4.237 2.397 1.00 12.50 N ATOM 395 CA TRP A 51 1.107 4.718 2.325 1.00 12.50 C ATOM 396 C TRP A 51 0.547 4.418 0.935 1.00 12.50 C ATOM 397 O TRP A 51 1.102 4.857 -0.072 1.00 12.50 O ATOM 398 CB TRP A 51 1.041 6.224 2.603 1.00 12.50 C ATOM 399 CG TRP A 51 1.049 6.483 4.081 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.870 7.361 4.702 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.221 5.888 5.130 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.602 7.344 6.058 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.597 6.453 6.372 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.806 4.923 5.128 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -0.022 6.079 7.566 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.431 4.545 6.329 1.00 12.50 C ATOM 407 CH2 TRP A 51 -1.040 5.123 7.545 1.00 12.50 C ATOM 0 H TRP A 51 2.909 4.047 1.489 1.00 12.50 H new ATOM 0 HA TRP A 51 0.512 4.208 3.082 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.889 6.724 2.135 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.138 6.643 2.159 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.614 7.975 4.217 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.089 7.921 6.744 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.115 4.471 4.197 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.284 6.526 8.500 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.217 3.805 6.315 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.525 4.829 8.464 1.00 12.50 H new ATOM 418 N PHE A 52 -0.527 3.632 0.889 1.00 12.50 N ATOM 419 CA PHE A 52 -1.137 3.241 -0.383 1.00 12.50 C ATOM 420 C PHE A 52 -2.646 3.181 -0.241 1.00 12.50 C ATOM 421 O PHE A 52 -3.161 2.965 0.854 1.00 12.50 O ATOM 422 CB PHE A 52 -0.605 1.875 -0.826 1.00 12.50 C ATOM 423 CG PHE A 52 0.901 1.910 -0.801 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.568 2.018 0.422 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.631 1.864 -1.993 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.959 2.082 0.459 1.00 12.50 C ATOM 427 CE2 PHE A 52 3.029 1.921 -1.954 1.00 12.50 C ATOM 428 CZ PHE A 52 3.691 2.031 -0.727 1.00 12.50 C ATOM 0 H PHE A 52 -0.992 3.254 1.714 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.879 3.985 -1.137 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.976 1.093 -0.164 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.961 1.638 -1.829 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.003 2.052 1.342 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.118 1.785 -2.940 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.471 2.171 1.406 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.597 1.880 -2.872 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.770 2.076 -0.698 1.00 12.50 H new ATOM 438 N HIS A 53 -3.351 3.391 -1.348 1.00 12.50 N ATOM 439 CA HIS A 53 -4.801 3.378 -1.315 1.00 12.50 C ATOM 440 C HIS A 53 -5.336 2.027 -1.751 1.00 12.50 C ATOM 441 O HIS A 53 -4.670 1.285 -2.474 1.00 12.50 O ATOM 442 CB HIS A 53 -5.413 4.478 -2.209 1.00 12.50 C ATOM 443 CG HIS A 53 -4.422 5.578 -2.571 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.089 5.794 -2.284 1.00 12.50 N flip ATOM 445 CD2 HIS A 53 -4.799 6.649 -3.369 1.00 12.50 C flip ATOM 446 CE1 HIS A 53 -2.659 6.964 -2.898 1.00 12.50 C flip ATOM 447 NE2 HIS A 53 -3.724 7.437 -3.535 1.00 12.50 N flip ATOM 0 H HIS A 53 -2.944 3.570 -2.266 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.092 3.574 -0.283 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.792 4.024 -3.124 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.266 4.921 -1.696 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.782 6.819 -3.783 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -1.670 7.396 -2.864 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -3.725 8.296 -4.085 1.00 12.50 H new ATOM 456 N TYR A 54 -6.544 1.715 -1.300 1.00 12.50 N ATOM 457 CA TYR A 54 -7.172 0.448 -1.638 1.00 12.50 C ATOM 458 C TYR A 54 -7.600 0.465 -3.098 1.00 12.50 C ATOM 459 O TYR A 54 -7.512 -0.548 -3.791 1.00 12.50 O ATOM 460 CB TYR A 54 -8.359 0.187 -0.706 1.00 12.50 C ATOM 461 CG TYR A 54 -7.841 -0.259 0.654 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.683 0.322 1.202 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.505 -1.270 1.360 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.206 -0.103 2.445 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.017 -1.693 2.601 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.870 -1.112 3.142 1.00 50.00 C ATOM 467 OH TYR A 54 -6.391 -1.537 4.364 1.00 50.00 O ATOM 0 H TYR A 54 -7.106 2.321 -0.701 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.459 -0.365 -1.503 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -8.959 1.091 -0.601 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -9.008 -0.579 -1.130 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -6.162 1.098 0.661 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.394 -1.723 0.946 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.321 0.351 2.867 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.531 -2.473 3.143 1.00 12.50 H new ATOM 0 HH TYR A 54 -5.887 -2.369 4.246 1.00 50.00 H new ATOM 477 N GLY A 55 -8.009 1.641 -3.574 1.00 12.50 N ATOM 478 CA GLY A 55 -8.382 1.790 -4.975 1.00 12.50 C ATOM 479 C GLY A 55 -7.108 1.821 -5.813 1.00 12.50 C ATOM 480 O GLY A 55 -7.127 1.575 -7.021 1.00 12.50 O ATOM 0 H GLY A 55 -8.089 2.492 -3.017 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.021 0.964 -5.287 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.953 2.707 -5.120 1.00 12.50 H new ATOM 484 N CYS A 56 -5.996 2.099 -5.125 1.00 12.50 N ATOM 485 CA CYS A 56 -4.677 2.141 -5.746 1.00 12.50 C ATOM 486 C CYS A 56 -4.148 0.716 -5.890 1.00 12.50 C ATOM 487 O CYS A 56 -3.708 0.308 -6.963 1.00 12.50 O ATOM 488 CB CYS A 56 -3.727 2.947 -4.851 1.00 12.50 C ATOM 489 SG CYS A 56 -2.498 3.861 -5.855 1.00 12.50 S ATOM 0 H CYS A 56 -5.989 2.300 -4.125 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.743 2.610 -6.728 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.300 3.648 -4.244 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.213 2.276 -4.163 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.391 3.181 -5.911 1.00 12.50 H new ATOM 494 N VAL A 57 -4.208 -0.026 -4.784 1.00 12.50 N ATOM 495 CA VAL A 57 -3.747 -1.410 -4.754 1.00 12.50 C ATOM 496 C VAL A 57 -4.911 -2.368 -5.023 1.00 12.50 C ATOM 497 O VAL A 57 -5.584 -2.251 -6.053 1.00 12.50 O ATOM 498 CB VAL A 57 -3.101 -1.699 -3.391 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.973 -0.696 -3.149 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.139 -1.562 -2.268 1.00 12.50 C ATOM 0 H VAL A 57 -4.574 0.312 -3.894 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.004 -1.563 -5.537 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.710 -2.716 -3.393 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.510 -0.895 -2.183 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.225 -0.792 -3.936 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.378 0.316 -3.155 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.666 -1.770 -1.308 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.539 -0.548 -2.264 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.950 -2.271 -2.434 1.00 12.50 H new ATOM 510 N GLY A 58 -5.149 -3.315 -4.105 1.00 12.50 N ATOM 511 CA GLY A 58 -6.237 -4.275 -4.282 1.00 12.50 C ATOM 512 C GLY A 58 -6.579 -5.017 -2.984 1.00 12.50 C ATOM 513 O GLY A 58 -6.004 -6.070 -2.694 1.00 12.50 O ATOM 0 H GLY A 58 -4.610 -3.433 -3.247 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.123 -3.753 -4.643 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -5.959 -4.998 -5.048 1.00 12.50 H new ATOM 517 N LEU A 59 -7.535 -4.472 -2.226 1.00 12.50 N ATOM 518 CA LEU A 59 -7.984 -5.095 -0.976 1.00 12.50 C ATOM 519 C LEU A 59 -9.252 -4.417 -0.456 1.00 12.50 C ATOM 520 O LEU A 59 -9.709 -3.412 -1.004 1.00 12.50 O ATOM 521 CB LEU A 59 -6.903 -5.069 0.126 1.00 12.50 C ATOM 522 CG LEU A 59 -5.882 -3.933 -0.071 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.557 -2.663 -0.577 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.222 -3.625 1.276 1.00 12.50 C ATOM 0 H LEU A 59 -8.013 -3.601 -2.456 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.193 -6.138 -1.214 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.383 -4.956 1.098 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.379 -6.025 0.138 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.146 -4.256 -0.808 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.809 -1.880 -0.706 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -7.040 -2.864 -1.533 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.304 -2.336 0.146 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.496 -2.822 1.150 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -5.984 -3.317 1.992 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.716 -4.517 1.645 1.00 12.50 H new ATOM 536 N LYS A 60 -9.816 -4.987 0.606 1.00 12.50 N ATOM 537 CA LYS A 60 -11.029 -4.454 1.210 1.00 12.50 C ATOM 538 C LYS A 60 -10.861 -4.379 2.720 1.00 12.50 C ATOM 539 O LYS A 60 -11.006 -5.383 3.418 1.00 12.50 O ATOM 540 CB LYS A 60 -12.217 -5.359 0.875 1.00 50.00 C ATOM 541 CG LYS A 60 -12.442 -5.391 -0.640 1.00 50.00 C ATOM 542 CD LYS A 60 -13.618 -6.320 -0.959 1.00 50.00 C ATOM 543 CE LYS A 60 -13.806 -6.410 -2.476 1.00 50.00 C ATOM 544 NZ LYS A 60 -14.533 -5.204 -2.966 1.00 50.00 N ATOM 0 H LYS A 60 -9.449 -5.820 1.065 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.213 -3.455 0.815 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.032 -6.368 1.245 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.114 -4.996 1.376 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.647 -4.386 -1.010 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.541 -5.739 -1.146 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -13.433 -7.312 -0.546 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.528 -5.944 -0.491 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -12.836 -6.487 -2.968 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -14.364 -7.311 -2.730 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -14.659 -5.269 -3.996 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -15.464 -5.150 -2.506 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -13.984 -4.351 -2.737 1.00 50.00 H new ATOM 558 N GLN A 61 -10.540 -3.185 3.209 1.00 12.50 N ATOM 559 CA GLN A 61 -10.331 -2.969 4.640 1.00 12.50 C ATOM 560 C GLN A 61 -9.155 -3.805 5.150 1.00 12.50 C ATOM 561 O GLN A 61 -9.104 -5.020 4.952 1.00 12.50 O ATOM 562 CB GLN A 61 -11.602 -3.316 5.422 1.00 25.00 C ATOM 563 CG GLN A 61 -12.765 -2.457 4.913 1.00 25.00 C ATOM 564 CD GLN A 61 -14.021 -2.730 5.735 1.00 50.00 C ATOM 565 OE1 GLN A 61 -14.115 -3.756 6.410 1.00 50.00 O ATOM 566 NE2 GLN A 61 -15.000 -1.867 5.718 1.00 50.00 N ATOM 0 H GLN A 61 -10.418 -2.350 2.636 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.097 -1.916 4.794 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.838 -4.374 5.303 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.446 -3.142 6.487 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.502 -1.401 4.977 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -12.955 -2.675 3.862 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -14.921 -1.018 5.159 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.844 -2.042 6.264 1.00 50.00 H new ATOM 575 N ALA A 62 -8.205 -3.138 5.803 1.00 12.50 N ATOM 576 CA ALA A 62 -7.023 -3.817 6.336 1.00 12.50 C ATOM 577 C ALA A 62 -7.418 -5.092 7.080 1.00 12.50 C ATOM 578 O ALA A 62 -8.259 -5.056 7.981 1.00 12.50 O ATOM 579 CB ALA A 62 -6.269 -2.885 7.289 1.00 50.00 C ATOM 0 H ALA A 62 -8.229 -2.133 5.976 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.378 -4.085 5.499 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.391 -3.398 7.681 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -5.956 -1.990 6.751 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.923 -2.602 8.114 1.00 50.00 H new ATOM 585 N PRO A 63 -6.830 -6.211 6.726 1.00 16.66 N ATOM 586 CA PRO A 63 -7.131 -7.520 7.378 1.00 16.66 C ATOM 587 C PRO A 63 -6.577 -7.590 8.798 1.00 16.66 C ATOM 588 O PRO A 63 -5.738 -6.775 9.187 1.00 16.66 O ATOM 589 CB PRO A 63 -6.445 -8.550 6.474 1.00 16.66 C ATOM 590 CG PRO A 63 -5.354 -7.805 5.780 1.00 16.66 C ATOM 591 CD PRO A 63 -5.815 -6.352 5.665 1.00 16.66 C ATOM 0 HA PRO A 63 -8.203 -7.688 7.480 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -6.045 -9.380 7.057 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -7.148 -8.974 5.757 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.422 -7.872 6.342 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -5.163 -8.229 4.794 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.987 -5.658 5.811 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.235 -6.144 4.681 1.00 16.66 H new ATOM 599 N LYS A 64 -7.051 -8.570 9.566 1.00 25.00 N ATOM 600 CA LYS A 64 -6.599 -8.745 10.945 1.00 25.00 C ATOM 601 C LYS A 64 -5.075 -8.792 11.010 1.00 25.00 C ATOM 602 O LYS A 64 -4.469 -8.289 11.958 1.00 25.00 O ATOM 603 CB LYS A 64 -7.178 -10.042 11.518 1.00 25.00 C ATOM 604 CG LYS A 64 -6.844 -10.144 13.011 1.00 25.00 C ATOM 605 CD LYS A 64 -7.354 -11.479 13.559 1.00 25.00 C ATOM 606 CE LYS A 64 -7.074 -11.556 15.063 1.00 25.00 C ATOM 607 NZ LYS A 64 -7.492 -12.891 15.579 1.00 25.00 N ATOM 0 H LYS A 64 -7.745 -9.252 9.258 1.00 25.00 H new ATOM 0 HA LYS A 64 -6.947 -7.897 11.534 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -8.258 -10.063 11.375 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.769 -10.900 10.985 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -5.767 -10.066 13.160 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -7.302 -9.317 13.554 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -8.424 -11.576 13.372 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -6.864 -12.306 13.045 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -6.013 -11.396 15.255 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -7.615 -10.767 15.585 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -7.302 -12.944 16.600 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -8.509 -13.026 15.409 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -6.957 -13.636 15.089 1.00 25.00 H new ATOM 621 N GLY A 65 -4.463 -9.395 9.995 1.00 25.00 N ATOM 622 CA GLY A 65 -3.011 -9.502 9.939 1.00 25.00 C ATOM 623 C GLY A 65 -2.395 -8.204 9.432 1.00 25.00 C ATOM 624 O GLY A 65 -2.571 -7.144 10.035 1.00 25.00 O ATOM 0 H GLY A 65 -4.949 -9.815 9.203 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.620 -9.733 10.930 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.727 -10.326 9.284 1.00 25.00 H new ATOM 628 N LYS A 66 -1.675 -8.296 8.317 1.00 12.50 N ATOM 629 CA LYS A 66 -1.037 -7.124 7.729 1.00 12.50 C ATOM 630 C LYS A 66 -1.158 -7.153 6.211 1.00 12.50 C ATOM 631 O LYS A 66 -1.088 -8.216 5.593 1.00 12.50 O ATOM 632 CB LYS A 66 0.452 -7.081 8.090 1.00 12.50 C ATOM 633 CG LYS A 66 0.644 -7.204 9.604 1.00 12.50 C ATOM 634 CD LYS A 66 2.144 -7.198 9.921 1.00 12.50 C ATOM 635 CE LYS A 66 2.359 -7.188 11.437 1.00 12.50 C ATOM 636 NZ LYS A 66 1.651 -6.023 12.037 1.00 12.50 N ATOM 0 H LYS A 66 -1.520 -9.165 7.806 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.541 -6.243 8.126 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.978 -7.891 7.584 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.890 -6.147 7.737 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.148 -6.378 10.114 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.186 -8.124 9.968 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.620 -8.076 9.484 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.615 -6.323 9.473 1.00 12.50 H new ATOM 0 HE2 LYS A 66 1.987 -8.115 11.873 1.00 12.50 H new ATOM 0 HE3 LYS A 66 3.424 -7.134 11.663 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 2.055 -5.815 12.972 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 1.763 -5.193 11.420 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 0.640 -6.246 12.138 1.00 12.50 H new ATOM 650 N TRP A 67 -1.302 -5.974 5.619 1.00 99.99 N ATOM 651 CA TRP A 67 -1.387 -5.862 4.172 1.00 99.99 C ATOM 652 C TRP A 67 -0.051 -5.363 3.639 1.00 99.99 C ATOM 653 O TRP A 67 0.748 -4.792 4.384 1.00 99.99 O ATOM 654 CB TRP A 67 -2.503 -4.891 3.768 1.00 99.99 C ATOM 655 CG TRP A 67 -2.325 -4.479 2.336 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.753 -3.323 1.930 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.698 -5.197 1.123 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.771 -3.275 0.551 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.334 -4.410 0.005 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.313 -6.438 0.885 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.572 -4.838 -1.300 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.552 -6.874 -0.429 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.182 -6.075 -1.520 1.00 99.99 C ATOM 0 H TRP A 67 -1.362 -5.086 6.118 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.617 -6.840 3.750 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.476 -5.365 3.901 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.485 -4.013 4.414 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.348 -2.561 2.579 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.411 -2.494 0.002 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.604 -7.061 1.718 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.286 -4.217 -2.136 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -4.024 -7.830 -0.600 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.368 -6.415 -2.528 1.00 99.99 H new ATOM 674 N TYR A 68 0.186 -5.577 2.355 1.00 99.99 N ATOM 675 CA TYR A 68 1.424 -5.140 1.741 1.00 99.99 C ATOM 676 C TYR A 68 1.146 -4.012 0.769 1.00 99.99 C ATOM 677 O TYR A 68 0.391 -4.178 -0.185 1.00 99.99 O ATOM 678 CB TYR A 68 2.094 -6.315 1.044 1.00 99.99 C ATOM 679 CG TYR A 68 2.819 -7.121 2.093 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.043 -6.667 2.599 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.258 -8.308 2.579 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.709 -7.403 3.586 1.00 99.99 C ATOM 683 CE2 TYR A 68 2.923 -9.041 3.569 1.00 99.99 C ATOM 684 CZ TYR A 68 4.149 -8.589 4.071 1.00 99.99 C ATOM 685 OH TYR A 68 4.804 -9.312 5.048 1.00 99.99 O ATOM 0 H TYR A 68 -0.460 -6.048 1.722 1.00 99.99 H new ATOM 0 HA TYR A 68 2.102 -4.767 2.508 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.352 -6.930 0.534 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.791 -5.962 0.284 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.473 -5.749 2.228 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.313 -8.658 2.190 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.655 -7.055 3.973 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.490 -9.956 3.946 1.00 99.99 H new ATOM 0 HH TYR A 68 4.279 -10.108 5.273 1.00 99.99 H new ATOM 695 N CYS A 69 1.744 -2.860 1.061 1.00 99.99 N ATOM 696 CA CYS A 69 1.571 -1.644 0.267 1.00 99.99 C ATOM 697 C CYS A 69 1.170 -1.906 -1.184 1.00 99.99 C ATOM 698 O CYS A 69 0.415 -1.132 -1.766 1.00 99.99 O ATOM 699 CB CYS A 69 2.854 -0.823 0.294 1.00 99.99 C ATOM 700 SG CYS A 69 4.306 -1.859 0.773 1.00 99.99 S ATOM 0 H CYS A 69 2.367 -2.742 1.860 1.00 99.99 H new ATOM 0 HA CYS A 69 0.748 -1.097 0.726 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.027 -0.383 -0.688 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.745 0.002 0.998 1.00 99.99 H new ATOM 0 HG CYS A 69 5.398 -1.169 0.629 1.00 99.99 H new ATOM 705 N SER A 70 1.673 -2.981 -1.765 1.00 99.99 N ATOM 706 CA SER A 70 1.347 -3.313 -3.144 1.00 99.99 C ATOM 707 C SER A 70 1.799 -4.731 -3.458 1.00 99.99 C ATOM 708 O SER A 70 2.598 -5.311 -2.720 1.00 99.99 O ATOM 709 CB SER A 70 2.026 -2.324 -4.099 1.00 99.99 C ATOM 710 OG SER A 70 1.615 -2.595 -5.433 1.00 99.99 O ATOM 0 H SER A 70 2.306 -3.637 -1.308 1.00 99.99 H new ATOM 0 HA SER A 70 0.267 -3.247 -3.276 1.00 99.99 H new ATOM 0 HB2 SER A 70 1.764 -1.301 -3.827 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.110 -2.408 -4.017 1.00 99.99 H new ATOM 0 HG SER A 70 2.402 -2.781 -5.986 1.00 99.99 H new ATOM 716 N LYS A 71 1.288 -5.287 -4.555 1.00 99.99 N ATOM 717 CA LYS A 71 1.657 -6.640 -4.954 1.00 99.99 C ATOM 718 C LYS A 71 3.172 -6.803 -4.879 1.00 99.99 C ATOM 719 O LYS A 71 3.683 -7.898 -4.639 1.00 99.99 O ATOM 720 CB LYS A 71 1.161 -6.923 -6.373 1.00 99.99 C ATOM 721 CG LYS A 71 -0.370 -6.975 -6.372 1.00 99.99 C ATOM 722 CD LYS A 71 -0.873 -7.554 -7.697 1.00 99.99 C ATOM 723 CE LYS A 71 -2.400 -7.467 -7.743 1.00 99.99 C ATOM 724 NZ LYS A 71 -2.874 -7.744 -9.128 1.00 99.99 N ATOM 0 H LYS A 71 0.624 -4.825 -5.177 1.00 99.99 H new ATOM 0 HA LYS A 71 1.190 -7.354 -4.275 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.510 -6.147 -7.054 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.568 -7.868 -6.731 1.00 99.99 H new ATOM 0 HG2 LYS A 71 -0.721 -7.587 -5.541 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.776 -5.974 -6.225 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -0.441 -7.005 -8.534 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -0.554 -8.591 -7.798 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -2.836 -8.184 -7.048 1.00 99.99 H new ATOM 0 HE3 LYS A 71 -2.728 -6.477 -7.427 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -3.912 -7.685 -9.158 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -2.468 -7.043 -9.781 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -2.573 -8.698 -9.414 1.00 99.99 H new ATOM 738 N ASP A 72 3.882 -5.687 -5.058 1.00 99.99 N ATOM 739 CA ASP A 72 5.336 -5.689 -4.982 1.00 99.99 C ATOM 740 C ASP A 72 5.772 -5.580 -3.524 1.00 99.99 C ATOM 741 O ASP A 72 6.530 -6.411 -3.040 1.00 99.99 O ATOM 742 CB ASP A 72 5.923 -4.524 -5.793 1.00 99.99 C ATOM 743 CG ASP A 72 5.117 -3.247 -5.563 1.00 99.99 C ATOM 744 OD1 ASP A 72 4.158 -3.038 -6.287 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.474 -2.495 -4.670 1.00 99.99 O ATOM 0 H ASP A 72 3.471 -4.775 -5.256 1.00 99.99 H new ATOM 0 HA ASP A 72 5.708 -6.623 -5.404 1.00 99.99 H new ATOM 0 HB2 ASP A 72 6.962 -4.361 -5.506 1.00 99.99 H new ATOM 0 HB3 ASP A 72 5.921 -4.775 -6.854 1.00 99.99 H new ATOM 750 N CYS A 73 5.268 -4.556 -2.829 1.00 12.50 N ATOM 751 CA CYS A 73 5.589 -4.343 -1.412 1.00 12.50 C ATOM 752 C CYS A 73 5.780 -5.694 -0.704 1.00 12.50 C ATOM 753 O CYS A 73 6.775 -5.904 -0.013 1.00 12.50 O ATOM 754 CB CYS A 73 4.443 -3.551 -0.767 1.00 12.50 C ATOM 755 SG CYS A 73 5.057 -2.258 0.428 1.00 12.50 S ATOM 0 H CYS A 73 4.635 -3.860 -3.224 1.00 12.50 H new ATOM 0 HA CYS A 73 6.519 -3.781 -1.319 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.853 -3.070 -1.547 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.779 -4.239 -0.244 1.00 12.50 H new ATOM 0 HG CYS A 73 4.223 -2.152 1.419 1.00 12.50 H new ATOM 760 N LYS A 74 4.837 -6.621 -0.910 1.00 12.50 N ATOM 761 CA LYS A 74 4.938 -7.955 -0.308 1.00 12.50 C ATOM 762 C LYS A 74 6.121 -8.708 -0.910 1.00 12.50 C ATOM 763 O LYS A 74 6.972 -9.232 -0.191 1.00 12.50 O ATOM 764 CB LYS A 74 3.656 -8.760 -0.559 1.00 16.66 C ATOM 765 CG LYS A 74 3.724 -10.086 0.212 1.00 16.66 C ATOM 766 CD LYS A 74 2.427 -10.879 0.002 1.00 50.00 C ATOM 767 CE LYS A 74 2.449 -12.144 0.867 1.00 50.00 C ATOM 768 NZ LYS A 74 3.638 -12.974 0.513 1.00 50.00 N ATOM 0 H LYS A 74 4.005 -6.475 -1.482 1.00 12.50 H new ATOM 0 HA LYS A 74 5.081 -7.834 0.766 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.786 -8.186 -0.241 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.538 -8.953 -1.625 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.578 -10.672 -0.129 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.874 -9.892 1.274 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.566 -10.263 0.263 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.320 -11.147 -1.049 1.00 50.00 H new ATOM 0 HE2 LYS A 74 2.483 -11.874 1.922 1.00 50.00 H new ATOM 0 HE3 LYS A 74 1.535 -12.717 0.714 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 3.367 -13.978 0.493 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 3.992 -12.692 -0.424 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 4.385 -12.831 1.222 1.00 50.00 H new ATOM 782 N GLU A 75 6.159 -8.753 -2.238 1.00 12.50 N ATOM 783 CA GLU A 75 7.230 -9.435 -2.953 1.00 12.50 C ATOM 784 C GLU A 75 8.588 -8.843 -2.583 1.00 12.50 C ATOM 785 O GLU A 75 9.550 -9.576 -2.356 1.00 12.50 O ATOM 786 CB GLU A 75 7.000 -9.302 -4.461 1.00 50.00 C ATOM 787 CG GLU A 75 7.907 -10.281 -5.216 1.00 50.00 C ATOM 788 CD GLU A 75 7.646 -10.198 -6.722 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.778 -9.436 -7.123 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.320 -10.901 -7.456 1.00 50.00 O ATOM 0 H GLU A 75 5.458 -8.324 -2.842 1.00 12.50 H new ATOM 0 HA GLU A 75 7.225 -10.488 -2.672 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.955 -9.504 -4.698 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.207 -8.281 -4.781 1.00 50.00 H new ATOM 0 HG2 GLU A 75 8.952 -10.052 -5.009 1.00 50.00 H new ATOM 0 HG3 GLU A 75 7.728 -11.297 -4.865 1.00 50.00 H new ATOM 797 N ILE A 76 8.658 -7.514 -2.518 1.00 16.66 N ATOM 798 CA ILE A 76 9.901 -6.835 -2.168 1.00 16.66 C ATOM 799 C ILE A 76 10.356 -7.273 -0.778 1.00 16.66 C ATOM 800 O ILE A 76 11.551 -7.437 -0.530 1.00 16.66 O ATOM 801 CB ILE A 76 9.708 -5.310 -2.205 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.129 -4.892 -3.565 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.059 -4.615 -2.008 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.489 -3.505 -3.449 1.00 50.00 C ATOM 0 H ILE A 76 7.872 -6.890 -2.702 1.00 16.66 H new ATOM 0 HA ILE A 76 10.666 -7.105 -2.896 1.00 16.66 H new ATOM 0 HB ILE A 76 9.023 -5.021 -1.408 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.917 -4.878 -4.318 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.387 -5.619 -3.894 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.920 -3.534 -2.035 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.479 -4.903 -1.044 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.741 -4.913 -2.805 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.079 -3.211 -4.415 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.689 -3.534 -2.709 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.243 -2.781 -3.140 1.00 50.00 H new ATOM 816 N ALA A 77 9.391 -7.486 0.119 1.00 50.00 N ATOM 817 CA ALA A 77 9.702 -7.933 1.474 1.00 50.00 C ATOM 818 C ALA A 77 10.384 -9.289 1.417 1.00 50.00 C ATOM 819 O ALA A 77 11.407 -9.512 2.067 1.00 50.00 O ATOM 820 CB ALA A 77 8.421 -8.034 2.310 1.00 50.00 C ATOM 0 H ALA A 77 8.397 -7.357 -0.068 1.00 50.00 H new ATOM 0 HA ALA A 77 10.368 -7.208 1.941 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.669 -8.368 3.317 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.941 -7.057 2.360 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.740 -8.749 1.848 1.00 50.00 H new ATOM 826 N ASN A 78 9.818 -10.185 0.617 1.00 50.00 N ATOM 827 CA ASN A 78 10.384 -11.515 0.456 1.00 50.00 C ATOM 828 C ASN A 78 11.706 -11.422 -0.298 1.00 50.00 C ATOM 829 O ASN A 78 12.679 -12.080 0.065 1.00 50.00 O ATOM 830 CB ASN A 78 9.405 -12.409 -0.312 1.00 50.00 C ATOM 831 CG ASN A 78 8.084 -12.523 0.450 1.00 50.00 C ATOM 832 OD1 ASN A 78 8.051 -12.350 1.669 1.00 50.00 O ATOM 833 ND2 ASN A 78 6.988 -12.804 -0.201 1.00 50.00 N ATOM 0 H ASN A 78 8.972 -10.014 0.073 1.00 50.00 H new ATOM 0 HA ASN A 78 10.563 -11.950 1.439 1.00 50.00 H new ATOM 0 HB2 ASN A 78 9.226 -11.996 -1.305 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.839 -13.399 -0.452 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.103 -12.881 0.300 1.00 50.00 H new ATOM 0 HD22 ASN A 78 7.017 -12.947 -1.211 1.00 50.00 H new ATOM 840 N GLN A 79 11.723 -10.587 -1.342 1.00 25.00 N ATOM 841 CA GLN A 79 12.920 -10.384 -2.160 1.00 25.00 C ATOM 842 C GLN A 79 13.510 -11.721 -2.604 1.00 25.00 C ATOM 843 O GLN A 79 13.243 -12.190 -3.711 1.00 25.00 O ATOM 844 CB GLN A 79 13.964 -9.580 -1.373 1.00 25.00 C ATOM 845 CG GLN A 79 15.117 -9.172 -2.298 1.00 25.00 C ATOM 846 CD GLN A 79 14.621 -8.191 -3.358 1.00 50.00 C ATOM 847 OE1 GLN A 79 14.022 -7.168 -3.028 1.00 50.00 O ATOM 848 NE2 GLN A 79 14.841 -8.443 -4.620 1.00 50.00 N ATOM 0 H GLN A 79 10.916 -10.039 -1.640 1.00 25.00 H new ATOM 0 HA GLN A 79 12.636 -9.824 -3.051 1.00 25.00 H new ATOM 0 HB2 GLN A 79 13.502 -8.692 -0.941 1.00 25.00 H new ATOM 0 HB3 GLN A 79 14.345 -10.176 -0.544 1.00 25.00 H new ATOM 0 HG2 GLN A 79 15.916 -8.715 -1.715 1.00 25.00 H new ATOM 0 HG3 GLN A 79 15.538 -10.055 -2.778 1.00 25.00 H new ATOM 0 HE21 GLN A 79 15.338 -9.291 -4.892 1.00 50.00 H new ATOM 0 HE22 GLN A 79 14.516 -7.791 -5.334 1.00 50.00 H new ATOM 857 N ARG A 80 14.305 -12.328 -1.727 1.00 25.00 N ATOM 858 CA ARG A 80 14.926 -13.614 -2.017 1.00 25.00 C ATOM 859 C ARG A 80 13.886 -14.607 -2.534 1.00 25.00 C ATOM 860 O ARG A 80 12.836 -14.795 -1.918 1.00 25.00 O ATOM 861 CB ARG A 80 15.574 -14.161 -0.743 1.00 50.00 C ATOM 862 CG ARG A 80 16.352 -15.441 -1.057 1.00 50.00 C ATOM 863 CD ARG A 80 16.927 -16.013 0.240 1.00 50.00 C ATOM 864 NE ARG A 80 17.776 -17.163 -0.044 1.00 50.00 N ATOM 865 CZ ARG A 80 18.586 -17.672 0.883 1.00 50.00 C ATOM 866 NH1 ARG A 80 18.632 -17.142 2.075 1.00 50.00 N ATOM 867 NH2 ARG A 80 19.333 -18.702 0.600 1.00 50.00 N ATOM 0 H ARG A 80 14.534 -11.948 -0.808 1.00 25.00 H new ATOM 0 HA ARG A 80 15.685 -13.475 -2.787 1.00 25.00 H new ATOM 0 HB2 ARG A 80 16.244 -13.414 -0.317 1.00 50.00 H new ATOM 0 HB3 ARG A 80 14.808 -14.366 0.005 1.00 50.00 H new ATOM 0 HG2 ARG A 80 15.697 -16.172 -1.531 1.00 50.00 H new ATOM 0 HG3 ARG A 80 17.156 -15.228 -1.762 1.00 50.00 H new ATOM 0 HD2 ARG A 80 17.503 -15.247 0.759 1.00 50.00 H new ATOM 0 HD3 ARG A 80 16.116 -16.307 0.906 1.00 50.00 H new ATOM 0 HE ARG A 80 17.749 -17.587 -0.971 1.00 50.00 H new ATOM 0 HH11 ARG A 80 18.047 -16.337 2.298 1.00 50.00 H new ATOM 0 HH12 ARG A 80 19.253 -17.533 2.783 1.00 50.00 H new ATOM 0 HH21 ARG A 80 19.297 -19.118 -0.331 1.00 50.00 H new ATOM 0 HH22 ARG A 80 19.953 -19.092 1.309 1.00 50.00 H new ATOM 881 N SER A 81 14.186 -15.234 -3.669 1.00 25.00 N ATOM 882 CA SER A 81 13.273 -16.203 -4.268 1.00 25.00 C ATOM 883 C SER A 81 13.929 -17.579 -4.345 1.00 25.00 C ATOM 884 O SER A 81 15.139 -17.690 -4.547 1.00 25.00 O ATOM 885 CB SER A 81 12.875 -15.746 -5.672 1.00 50.00 C ATOM 886 OG SER A 81 14.038 -15.656 -6.486 1.00 50.00 O ATOM 0 H SER A 81 15.051 -15.089 -4.190 1.00 25.00 H new ATOM 0 HA SER A 81 12.383 -16.271 -3.643 1.00 25.00 H new ATOM 0 HB2 SER A 81 12.166 -16.449 -6.108 1.00 50.00 H new ATOM 0 HB3 SER A 81 12.375 -14.778 -5.624 1.00 50.00 H new ATOM 0 HG SER A 81 13.785 -15.365 -7.387 1.00 50.00 H new ATOM 892 N LYS A 82 13.120 -18.623 -4.181 1.00 50.00 N ATOM 893 CA LYS A 82 13.625 -19.992 -4.232 1.00 50.00 C ATOM 894 C LYS A 82 13.404 -20.594 -5.617 1.00 50.00 C ATOM 895 O LYS A 82 14.281 -21.269 -6.158 1.00 50.00 O ATOM 896 CB LYS A 82 12.917 -20.848 -3.179 1.00 50.00 C ATOM 897 CG LYS A 82 13.649 -22.184 -3.025 1.00 50.00 C ATOM 898 CD LYS A 82 12.926 -23.049 -1.989 1.00 50.00 C ATOM 899 CE LYS A 82 13.741 -24.317 -1.722 1.00 50.00 C ATOM 900 NZ LYS A 82 13.322 -24.911 -0.420 1.00 50.00 N ATOM 0 H LYS A 82 12.117 -18.548 -4.012 1.00 50.00 H new ATOM 0 HA LYS A 82 14.695 -19.974 -4.025 1.00 50.00 H new ATOM 0 HB2 LYS A 82 12.894 -20.322 -2.224 1.00 50.00 H new ATOM 0 HB3 LYS A 82 11.882 -21.021 -3.473 1.00 50.00 H new ATOM 0 HG2 LYS A 82 13.687 -22.702 -3.983 1.00 50.00 H new ATOM 0 HG3 LYS A 82 14.680 -22.012 -2.715 1.00 50.00 H new ATOM 0 HD2 LYS A 82 12.791 -22.489 -1.063 1.00 50.00 H new ATOM 0 HD3 LYS A 82 11.932 -23.313 -2.350 1.00 50.00 H new ATOM 0 HE2 LYS A 82 13.590 -25.036 -2.527 1.00 50.00 H new ATOM 0 HE3 LYS A 82 14.805 -24.081 -1.701 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 13.875 -25.773 -0.238 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 13.488 -24.225 0.344 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 12.311 -25.150 -0.457 1.00 50.00 H new ATOM 914 N SER A 83 12.225 -20.345 -6.184 1.00 50.00 N ATOM 915 CA SER A 83 11.891 -20.865 -7.507 1.00 50.00 C ATOM 916 C SER A 83 12.950 -20.463 -8.533 1.00 50.00 C ATOM 917 O SER A 83 13.310 -21.301 -9.343 1.00 0.00 O ATOM 918 CB SER A 83 10.524 -20.337 -7.945 1.00 50.00 C ATOM 919 OG SER A 83 10.579 -18.920 -8.056 1.00 50.00 O ATOM 0 H SER A 83 11.488 -19.789 -5.750 1.00 50.00 H new ATOM 0 HA SER A 83 11.860 -21.953 -7.449 1.00 50.00 H new ATOM 0 HB2 SER A 83 10.241 -20.777 -8.901 1.00 50.00 H new ATOM 0 HB3 SER A 83 9.761 -20.627 -7.222 1.00 50.00 H new ATOM 0 HG SER A 83 9.704 -18.580 -8.338 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.889 -4.100 9.325 1.00 0.00 N ATOM 927 CA ALA P 1 -0.155 -2.898 8.834 1.00 0.00 C ATOM 928 C ALA P 1 -0.920 -1.635 9.220 1.00 0.00 C ATOM 929 O ALA P 1 -2.151 -1.630 9.232 1.00 0.00 O ATOM 930 CB ALA P 1 -0.023 -2.977 7.310 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.451 -4.958 8.933 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.846 -4.133 10.364 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.882 -4.048 9.021 1.00 0.00 H new ATOM 0 HA ALA P 1 0.837 -2.865 9.285 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.513 -2.101 6.945 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.527 -3.878 7.039 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.015 -3.009 6.860 1.00 0.00 H new ATOM 938 N ARG P 2 -0.185 -0.558 9.515 1.00 0.00 N ATOM 939 CA ARG P 2 -0.824 0.708 9.875 1.00 0.00 C ATOM 940 C ARG P 2 -1.739 1.122 8.732 1.00 0.00 C ATOM 941 O ARG P 2 -1.271 1.386 7.624 1.00 0.00 O ATOM 942 CB ARG P 2 0.218 1.812 10.134 1.00 0.00 C ATOM 943 CG ARG P 2 1.591 1.201 10.444 1.00 0.00 C ATOM 944 CD ARG P 2 2.413 1.113 9.156 1.00 0.00 C ATOM 945 NE ARG P 2 3.737 0.558 9.430 1.00 0.00 N ATOM 946 CZ ARG P 2 4.853 1.187 9.054 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.794 2.346 8.453 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.014 0.642 9.293 1.00 0.00 N ATOM 0 H ARG P 2 0.835 -0.538 9.512 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.392 0.571 10.795 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.292 2.461 9.261 1.00 0.00 H new ATOM 0 HB3 ARG P 2 -0.105 2.435 10.968 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.114 1.810 11.181 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.470 0.209 10.879 1.00 0.00 H new ATOM 0 HD2 ARG P 2 1.894 0.489 8.429 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.512 2.104 8.713 1.00 0.00 H new ATOM 0 HE ARG P 2 3.810 -0.333 9.921 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.889 2.779 8.267 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.653 2.818 8.170 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.066 -0.261 9.765 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.870 1.119 9.008 1.00 0.00 H new ATOM 962 N THR P 3 -3.043 1.127 8.984 1.00 0.00 N ATOM 963 CA THR P 3 -3.996 1.451 7.931 1.00 0.00 C ATOM 964 C THR P 3 -4.896 2.633 8.278 1.00 0.00 C ATOM 965 O THR P 3 -5.586 2.637 9.298 1.00 0.00 O ATOM 966 CB THR P 3 -4.848 0.206 7.644 1.00 0.00 C ATOM 967 OG1 THR P 3 -4.048 -0.750 6.965 1.00 0.00 O ATOM 968 CG2 THR P 3 -6.066 0.557 6.778 1.00 0.00 C ATOM 0 H THR P 3 -3.458 0.915 9.891 1.00 0.00 H new ATOM 0 HA THR P 3 -3.429 1.749 7.049 1.00 0.00 H new ATOM 0 HB THR P 3 -5.207 -0.199 8.590 1.00 0.00 H new ATOM 0 HG1 THR P 3 -3.343 -1.072 7.565 1.00 0.00 H new ATOM 0 HG21 THR P 3 -6.651 -0.343 6.591 1.00 0.00 H new ATOM 0 HG22 THR P 3 -6.684 1.289 7.298 1.00 0.00 H new ATOM 0 HG23 THR P 3 -5.730 0.975 5.829 1.00 0.00 H new HETATM 976 N M3L P 4 -4.913 3.605 7.366 1.00 0.00 N HETATM 977 CA M3L P 4 -5.764 4.779 7.494 1.00 0.00 C HETATM 978 CB M3L P 4 -4.934 6.076 7.298 1.00 0.00 C HETATM 979 CG M3L P 4 -5.266 6.769 5.963 1.00 0.00 C HETATM 980 CD M3L P 4 -4.848 8.248 6.011 1.00 0.00 C HETATM 981 CE M3L P 4 -3.315 8.381 6.099 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.703 8.539 4.733 1.00 0.00 N HETATM 983 C M3L P 4 -6.870 4.643 6.449 1.00 0.00 C HETATM 984 O M3L P 4 -6.602 4.661 5.247 1.00 0.00 O HETATM 985 CM1 M3L P 4 -1.264 8.915 4.889 1.00 0.00 C HETATM 986 CM2 M3L P 4 -3.404 9.617 3.963 1.00 0.00 C HETATM 987 CM3 M3L P 4 -2.802 7.247 3.989 1.00 0.00 C HETATM 0 HM33 M3L P 4 -2.270 6.470 4.537 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -3.850 6.966 3.886 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -2.359 7.362 3.000 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -4.457 9.358 3.850 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -3.318 10.562 4.500 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -2.947 9.716 2.978 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -1.191 9.855 5.437 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -0.741 8.133 5.439 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -0.810 9.032 3.905 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -4.751 6.265 5.146 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -6.334 6.692 5.762 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.057 9.241 6.718 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -2.898 7.500 6.587 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.212 8.762 5.121 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.310 8.733 6.871 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.130 6.762 8.122 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -3.871 5.836 7.329 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.202 4.846 8.490 1.00 0.00 H new HETATM 0 H M3L P 4 -3.918 3.715 7.173 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.104 4.444 6.904 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.214 4.251 5.974 1.00 0.00 C ATOM 1009 C GLN P 5 -10.328 5.265 6.196 1.00 0.00 C ATOM 1010 O GLN P 5 -10.474 5.825 7.284 1.00 0.00 O ATOM 1011 CB GLN P 5 -9.772 2.830 6.117 1.00 0.00 C ATOM 1012 CG GLN P 5 -10.246 2.596 7.557 1.00 0.00 C ATOM 1013 CD GLN P 5 -10.563 1.119 7.771 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -9.761 0.253 7.418 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -11.689 0.777 8.334 1.00 0.00 N ATOM 0 H GLN P 5 -8.359 4.412 7.891 1.00 0.00 H new ATOM 0 HA GLN P 5 -8.827 4.399 4.966 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -10.601 2.684 5.424 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -9.005 2.101 5.855 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -9.475 2.916 8.258 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -11.131 3.199 7.759 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -12.352 1.495 8.626 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -11.906 -0.208 8.482 1.00 0.00 H new ATOM 1024 N THR P 6 -11.115 5.483 5.144 1.00 0.00 N ATOM 1025 CA THR P 6 -12.230 6.420 5.194 1.00 0.00 C ATOM 1026 C THR P 6 -13.549 5.678 4.988 1.00 0.00 C ATOM 1027 O THR P 6 -14.318 5.488 5.931 1.00 0.00 O ATOM 1028 CB THR P 6 -12.058 7.480 4.104 1.00 0.00 C ATOM 1029 OG1 THR P 6 -10.880 8.233 4.359 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.271 8.414 4.084 1.00 0.00 C ATOM 0 H THR P 6 -10.998 5.019 4.243 1.00 0.00 H new ATOM 0 HA THR P 6 -12.245 6.903 6.171 1.00 0.00 H new ATOM 0 HB THR P 6 -11.974 6.987 3.135 1.00 0.00 H new ATOM 0 HG1 THR P 6 -10.882 9.041 3.805 1.00 0.00 H new ATOM 0 HG21 THR P 6 -13.139 9.165 3.305 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.172 7.835 3.882 1.00 0.00 H new ATOM 0 HG23 THR P 6 -13.366 8.907 5.051 1.00 0.00 H new ATOM 1038 N ALA P 7 -13.802 5.261 3.748 1.00 0.00 N ATOM 1039 CA ALA P 7 -15.030 4.541 3.424 1.00 0.00 C ATOM 1040 C ALA P 7 -14.838 3.678 2.180 1.00 0.00 C ATOM 1041 O ALA P 7 -14.332 4.148 1.159 1.00 0.00 O ATOM 1042 CB ALA P 7 -16.170 5.536 3.185 1.00 0.00 C ATOM 0 H ALA P 7 -13.176 5.409 2.956 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.280 3.893 4.264 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -17.083 4.992 2.944 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -16.329 6.130 4.085 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -15.910 6.195 2.356 1.00 0.00 H new ATOM 1048 N ARG P 8 -15.247 2.414 2.275 1.00 0.00 N ATOM 1049 CA ARG P 8 -15.119 1.484 1.155 1.00 0.00 C ATOM 1050 C ARG P 8 -16.492 0.972 0.725 1.00 0.00 C ATOM 1051 O ARG P 8 -17.240 0.423 1.535 1.00 0.00 O ATOM 1052 CB ARG P 8 -14.232 0.301 1.559 1.00 0.00 C ATOM 1053 CG ARG P 8 -13.962 -0.589 0.341 1.00 0.00 C ATOM 1054 CD ARG P 8 -12.797 -0.018 -0.471 1.00 0.00 C ATOM 1055 NE ARG P 8 -12.533 -0.857 -1.636 1.00 0.00 N ATOM 1056 CZ ARG P 8 -13.195 -0.687 -2.780 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -14.106 0.243 -2.883 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -12.930 -1.454 -3.802 1.00 0.00 N ATOM 0 H ARG P 8 -15.668 2.012 3.112 1.00 0.00 H new ATOM 0 HA ARG P 8 -14.662 2.011 0.317 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -13.290 0.665 1.970 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -14.719 -0.279 2.343 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -13.729 -1.603 0.665 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -14.855 -0.650 -0.281 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -13.031 0.997 -0.791 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -11.905 0.042 0.152 1.00 0.00 H new ATOM 0 HE ARG P 8 -11.826 -1.590 -1.573 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -14.314 0.844 -2.085 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -14.610 0.369 -3.761 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -12.218 -2.180 -3.723 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -13.435 -1.327 -4.679 1.00 0.00 H new ATOM 1072 N LYS P 9 -16.811 1.154 -0.556 1.00 0.00 N ATOM 1073 CA LYS P 9 -18.095 0.706 -1.092 1.00 0.00 C ATOM 1074 C LYS P 9 -17.968 0.361 -2.576 1.00 0.00 C ATOM 1075 O LYS P 9 -17.016 0.812 -3.192 1.00 0.00 O ATOM 1076 CB LYS P 9 -19.152 1.800 -0.910 1.00 0.00 C ATOM 1077 CG LYS P 9 -19.539 1.903 0.569 1.00 0.00 C ATOM 1078 CD LYS P 9 -20.868 2.650 0.701 1.00 0.00 C ATOM 1079 CE LYS P 9 -21.321 2.632 2.164 1.00 0.00 C ATOM 1080 NZ LYS P 9 -22.367 3.674 2.373 1.00 0.00 N ATOM 0 H LYS P 9 -16.202 1.606 -1.238 1.00 0.00 H new ATOM 0 HA LYS P 9 -18.400 -0.187 -0.547 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -18.764 2.756 -1.262 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -20.032 1.572 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -19.626 0.907 1.003 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -18.760 2.426 1.124 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -20.755 3.678 0.357 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -21.624 2.183 0.069 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -21.715 1.649 2.422 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -20.471 2.817 2.821 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -22.675 3.662 3.366 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -21.976 4.610 2.143 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -23.181 3.478 1.756 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.221 -1.159 -0.170 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -2.742 5.037 -5.416 1.00 12.50 ZN