USER MOD reduce.3.24.130724 H: found=0, std=0, add=541, rem=0, adj=25 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 NoAdj-H: P 4 M3L H : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 42 CYS SG : rot 139:sc= -68! USER MOD Set 1.2: A 44 ASN :FLIP amide:sc= -15! C(o=-4e+02!,f=-2.4e+02!) USER MOD Set 1.3: A 47 CYS SG : rot -101:sc= -48.3! USER MOD Set 1.4: A 69 CYS SG : rot 174:sc= -61.9! USER MOD Set 1.5: A 73 CYS SG : rot -158:sc= -46.7! USER MOD Set 2.1: A 33 ASN :FLIP amide:sc= -4.9! C(o=-28!,f=-23!) USER MOD Set 2.2: A 36 TYR OH : rot 66:sc= 0.984 USER MOD Set 2.3: A 39 MET CE :methyl 159:sc= -6.2! (180deg=-3.77) USER MOD Set 2.4: A 53 HIS : no HE2:sc= -13! C(o=-23!,f=-25!) USER MOD Set 3.1: A 29 CYS SG : rot -120:sc= -40.9! USER MOD Set 3.2: A 31 CYS SG : rot 140:sc= -38.6! USER MOD Set 3.3: A 56 CYS SG : rot -101:sc= -41.9! USER MOD Single : A 24 GLN : amide:sc= 0.264 K(o=0.26,f=-1.4!) USER MOD Single : A 28 TYR OH : rot 130:sc= 0.415 USER MOD Single : A 35 SER OG : rot 140:sc= 0.469 USER MOD Single : A 54 TYR OH : rot 69:sc= -0.86! 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=-1.2!) USER MOD Single : A 64 LYS NZ :NH3+ 156:sc= -0.15 (180deg=-0.758) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 15:sc= 1.17 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.0453 K(o=-0.045,f=-1.3) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.134) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ -157:sc= -0.295 (180deg=-1.2) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD Single : P 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 6 THR OG1 : rot 130:sc= -0.185 USER MOD Single : P 9 LYS NZ :NH3+ -164:sc= -0.0471 (180deg=-0.392) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.160 18.612 1.480 1.00 25.00 N ATOM 2 CA GLN A 24 -5.776 18.155 1.427 1.00 25.00 C ATOM 3 C GLN A 24 -5.650 17.058 0.374 1.00 25.00 C ATOM 4 O GLN A 24 -6.534 16.209 0.250 1.00 25.00 O ATOM 5 CB GLN A 24 -5.349 17.621 2.798 1.00 50.00 C ATOM 6 CG GLN A 24 -3.859 17.265 2.776 1.00 50.00 C ATOM 7 CD GLN A 24 -3.385 16.886 4.179 1.00 50.00 C ATOM 8 OE1 GLN A 24 -4.094 17.111 5.160 1.00 50.00 O ATOM 9 NE2 GLN A 24 -2.219 16.319 4.332 1.00 50.00 N ATOM 0 HA GLN A 24 -5.126 18.989 1.160 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -5.542 18.370 3.566 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -5.939 16.741 3.055 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -3.686 16.436 2.090 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -3.281 18.112 2.405 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -1.632 16.133 3.519 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -1.895 16.062 5.265 1.00 50.00 H new ATOM 18 N GLU A 25 -4.561 17.084 -0.393 1.00 50.00 N ATOM 19 CA GLU A 25 -4.361 16.086 -1.440 1.00 50.00 C ATOM 20 C GLU A 25 -2.885 15.707 -1.570 1.00 50.00 C ATOM 21 O GLU A 25 -2.032 16.563 -1.810 1.00 50.00 O ATOM 22 CB GLU A 25 -4.893 16.632 -2.771 1.00 50.00 C ATOM 23 CG GLU A 25 -6.428 16.607 -2.753 1.00 50.00 C ATOM 24 CD GLU A 25 -6.995 16.789 -4.162 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.228 17.087 -5.065 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.194 16.630 -4.316 1.00 50.00 O ATOM 0 H GLU A 25 -3.815 17.774 -0.311 1.00 50.00 H new ATOM 0 HA GLU A 25 -4.910 15.183 -1.171 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.536 17.650 -2.928 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.518 16.031 -3.600 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.775 15.661 -2.337 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.801 17.398 -2.102 1.00 50.00 H new ATOM 33 N GLU A 26 -2.601 14.412 -1.399 1.00 12.50 N ATOM 34 CA GLU A 26 -1.231 13.898 -1.484 1.00 12.50 C ATOM 35 C GLU A 26 -1.196 12.510 -2.137 1.00 12.50 C ATOM 36 O GLU A 26 -1.994 11.639 -1.790 1.00 12.50 O ATOM 37 CB GLU A 26 -0.646 13.788 -0.071 1.00 12.50 C ATOM 38 CG GLU A 26 -0.532 15.174 0.570 1.00 12.50 C ATOM 39 CD GLU A 26 0.172 15.057 1.918 1.00 50.00 C ATOM 40 OE1 GLU A 26 -0.434 14.530 2.837 1.00 50.00 O ATOM 41 OE2 GLU A 26 1.309 15.490 2.012 1.00 50.00 O ATOM 0 H GLU A 26 -3.303 13.700 -1.201 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.647 14.587 -2.094 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.280 13.148 0.543 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.337 13.318 -0.113 1.00 12.50 H new ATOM 0 HG2 GLU A 26 0.024 15.844 -0.085 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -1.523 15.607 0.702 1.00 12.50 H new ATOM 48 N VAL A 27 -0.250 12.301 -3.059 1.00 12.50 N ATOM 49 CA VAL A 27 -0.104 11.001 -3.725 1.00 12.50 C ATOM 50 C VAL A 27 0.534 10.011 -2.753 1.00 12.50 C ATOM 51 O VAL A 27 1.148 10.428 -1.771 1.00 12.50 O ATOM 52 CB VAL A 27 0.761 11.152 -4.987 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.947 9.792 -5.674 1.00 16.66 C ATOM 54 CG2 VAL A 27 0.065 12.113 -5.953 1.00 16.66 C ATOM 0 H VAL A 27 0.421 13.008 -3.360 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.083 10.628 -4.024 1.00 12.50 H new ATOM 0 HB VAL A 27 1.740 11.541 -4.705 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.562 9.916 -6.566 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.438 9.102 -4.988 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.026 9.391 -5.957 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.671 12.227 -6.852 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -0.913 11.713 -6.222 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.059 13.084 -5.474 1.00 16.66 H new ATOM 64 N TYR A 28 0.370 8.706 -2.998 1.00 12.50 N ATOM 65 CA TYR A 28 0.931 7.720 -2.078 1.00 12.50 C ATOM 66 C TYR A 28 1.276 6.384 -2.754 1.00 12.50 C ATOM 67 O TYR A 28 2.449 6.012 -2.844 1.00 12.50 O ATOM 68 CB TYR A 28 -0.074 7.455 -0.951 1.00 12.50 C ATOM 69 CG TYR A 28 -0.075 8.595 0.036 1.00 12.50 C ATOM 70 CD1 TYR A 28 1.043 8.820 0.846 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.202 9.419 0.150 1.00 12.50 C ATOM 72 CE1 TYR A 28 1.036 9.868 1.773 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.207 10.469 1.074 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.088 10.693 1.886 1.00 12.50 C ATOM 75 OH TYR A 28 -0.095 11.725 2.800 1.00 12.50 O ATOM 0 H TYR A 28 -0.130 8.320 -3.799 1.00 12.50 H new ATOM 0 HA TYR A 28 1.862 8.139 -1.696 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.073 7.328 -1.369 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.179 6.525 -0.441 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.912 8.185 0.756 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.066 9.244 -0.474 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.898 10.040 2.401 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.074 11.107 1.161 1.00 12.50 H new ATOM 0 HH TYR A 28 -0.368 12.554 2.355 1.00 12.50 H new ATOM 85 N CYS A 29 0.243 5.642 -3.163 1.00 12.50 N ATOM 86 CA CYS A 29 0.425 4.311 -3.760 1.00 12.50 C ATOM 87 C CYS A 29 1.101 4.324 -5.130 1.00 12.50 C ATOM 88 O CYS A 29 0.852 3.434 -5.946 1.00 12.50 O ATOM 89 CB CYS A 29 -0.940 3.624 -3.884 1.00 12.50 C ATOM 90 SG CYS A 29 -1.640 3.885 -5.562 1.00 12.50 S ATOM 0 H CYS A 29 -0.730 5.939 -3.092 1.00 12.50 H new ATOM 0 HA CYS A 29 1.093 3.767 -3.092 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.836 2.557 -3.689 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.623 4.020 -3.133 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.778 4.507 -5.466 1.00 12.50 H new ATOM 95 N PHE A 30 1.943 5.312 -5.396 1.00 12.50 N ATOM 96 CA PHE A 30 2.612 5.389 -6.694 1.00 12.50 C ATOM 97 C PHE A 30 1.568 5.480 -7.805 1.00 12.50 C ATOM 98 O PHE A 30 1.912 5.583 -8.983 1.00 12.50 O ATOM 99 CB PHE A 30 3.500 4.156 -6.938 1.00 16.66 C ATOM 100 CG PHE A 30 4.787 4.285 -6.158 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.818 5.108 -6.629 1.00 16.66 C ATOM 102 CD2 PHE A 30 4.948 3.574 -4.967 1.00 16.66 C ATOM 103 CE1 PHE A 30 7.010 5.218 -5.902 1.00 50.00 C ATOM 104 CE2 PHE A 30 6.138 3.684 -4.241 1.00 50.00 C ATOM 105 CZ PHE A 30 7.170 4.505 -4.708 1.00 50.00 C ATOM 0 H PHE A 30 2.179 6.061 -4.745 1.00 12.50 H new ATOM 0 HA PHE A 30 3.243 6.278 -6.696 1.00 12.50 H new ATOM 0 HB2 PHE A 30 2.972 3.251 -6.637 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.718 4.059 -8.002 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.694 5.657 -7.551 1.00 16.66 H new ATOM 0 HD2 PHE A 30 4.153 2.939 -4.606 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.806 5.853 -6.263 1.00 50.00 H new ATOM 0 HE2 PHE A 30 6.260 3.135 -3.319 1.00 50.00 H new ATOM 0 HZ PHE A 30 8.090 4.589 -4.148 1.00 50.00 H new ATOM 115 N CYS A 31 0.289 5.452 -7.418 1.00 12.50 N ATOM 116 CA CYS A 31 -0.795 5.544 -8.383 1.00 12.50 C ATOM 117 C CYS A 31 -0.765 6.918 -9.042 1.00 12.50 C ATOM 118 O CYS A 31 -1.502 7.182 -9.991 1.00 12.50 O ATOM 119 CB CYS A 31 -2.151 5.330 -7.696 1.00 12.50 C ATOM 120 SG CYS A 31 -1.987 4.210 -6.255 1.00 12.50 S ATOM 0 H CYS A 31 -0.013 5.367 -6.448 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.664 4.768 -9.137 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.554 6.289 -7.371 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.861 4.911 -8.408 1.00 12.50 H new ATOM 0 HG CYS A 31 -2.729 4.645 -5.280 1.00 12.50 H new ATOM 125 N ARG A 32 0.107 7.784 -8.515 1.00 12.50 N ATOM 126 CA ARG A 32 0.261 9.143 -9.029 1.00 12.50 C ATOM 127 C ARG A 32 -0.985 9.968 -8.742 1.00 12.50 C ATOM 128 O ARG A 32 -1.117 11.101 -9.205 1.00 12.50 O ATOM 129 CB ARG A 32 0.550 9.119 -10.529 1.00 12.50 C ATOM 130 CG ARG A 32 1.909 8.450 -10.767 1.00 12.50 C ATOM 131 CD ARG A 32 2.319 8.622 -12.230 1.00 50.00 C ATOM 132 NE ARG A 32 2.813 9.979 -12.453 1.00 50.00 N ATOM 133 CZ ARG A 32 2.053 10.919 -13.016 1.00 50.00 C ATOM 134 NH1 ARG A 32 0.823 10.653 -13.367 1.00 50.00 N ATOM 135 NH2 ARG A 32 2.539 12.115 -13.207 1.00 50.00 N ATOM 0 H ARG A 32 0.718 7.563 -7.729 1.00 12.50 H new ATOM 0 HA ARG A 32 1.106 9.607 -8.521 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.234 8.574 -11.054 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.555 10.134 -10.927 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.662 8.892 -10.114 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.852 7.390 -10.517 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.092 7.898 -12.487 1.00 50.00 H new ATOM 0 HD3 ARG A 32 1.467 8.424 -12.881 1.00 50.00 H new ATOM 0 HE ARG A 32 3.765 10.213 -12.170 1.00 50.00 H new ATOM 0 HH11 ARG A 32 0.438 9.721 -13.211 1.00 50.00 H new ATOM 0 HH12 ARG A 32 0.247 11.377 -13.797 1.00 50.00 H new ATOM 0 HH21 ARG A 32 3.496 12.327 -12.926 1.00 50.00 H new ATOM 0 HH22 ARG A 32 1.962 12.837 -13.637 1.00 50.00 H new ATOM 149 N ASN A 33 -1.880 9.396 -7.945 1.00 12.50 N ATOM 150 CA ASN A 33 -3.101 10.078 -7.559 1.00 12.50 C ATOM 151 C ASN A 33 -3.150 10.183 -6.042 1.00 12.50 C ATOM 152 O ASN A 33 -2.326 9.589 -5.349 1.00 12.50 O ATOM 153 CB ASN A 33 -4.334 9.342 -8.085 1.00 12.50 C ATOM 154 CG ASN A 33 -4.266 7.859 -7.735 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.183 7.493 -6.484 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -4.294 7.009 -8.625 1.00 50.00 N flip ATOM 0 H ASN A 33 -1.779 8.459 -7.555 1.00 12.50 H new ATOM 0 HA ASN A 33 -3.105 11.076 -7.997 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.236 9.781 -7.658 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.402 9.463 -9.166 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.359 7.295 -9.602 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.252 6.018 -8.386 1.00 50.00 H new ATOM 163 N VAL A 34 -4.086 10.967 -5.539 1.00 12.50 N ATOM 164 CA VAL A 34 -4.201 11.186 -4.104 1.00 12.50 C ATOM 165 C VAL A 34 -5.040 10.115 -3.403 1.00 12.50 C ATOM 166 O VAL A 34 -5.866 9.436 -4.018 1.00 12.50 O ATOM 167 CB VAL A 34 -4.805 12.570 -3.886 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.186 12.767 -2.418 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.771 13.622 -4.302 1.00 12.50 C ATOM 0 H VAL A 34 -4.778 11.463 -6.100 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.207 11.121 -3.662 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.709 12.671 -4.486 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.615 13.760 -2.284 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.918 12.013 -2.128 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.297 12.668 -1.795 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.186 14.619 -4.153 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.872 13.509 -3.696 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.518 13.488 -5.354 1.00 12.50 H new ATOM 179 N SER A 35 -4.802 9.991 -2.095 1.00 12.50 N ATOM 180 CA SER A 35 -5.512 9.029 -1.261 1.00 12.50 C ATOM 181 C SER A 35 -7.000 9.339 -1.243 1.00 12.50 C ATOM 182 O SER A 35 -7.430 10.308 -0.616 1.00 12.50 O ATOM 183 CB SER A 35 -4.966 9.087 0.168 1.00 12.50 C ATOM 184 OG SER A 35 -6.006 8.775 1.094 1.00 12.50 O ATOM 0 H SER A 35 -4.116 10.552 -1.591 1.00 12.50 H new ATOM 0 HA SER A 35 -5.362 8.031 -1.674 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.142 8.383 0.281 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.567 10.080 0.375 1.00 12.50 H new ATOM 0 HG SER A 35 -5.646 8.216 1.814 1.00 12.50 H new ATOM 190 N TYR A 36 -7.787 8.508 -1.922 1.00 12.50 N ATOM 191 CA TYR A 36 -9.222 8.715 -1.952 1.00 12.50 C ATOM 192 C TYR A 36 -9.839 8.262 -0.632 1.00 12.50 C ATOM 193 O TYR A 36 -10.238 9.092 0.182 1.00 12.50 O ATOM 194 CB TYR A 36 -9.875 7.958 -3.117 1.00 12.50 C ATOM 195 CG TYR A 36 -8.825 7.323 -4.006 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.283 8.039 -5.084 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.416 6.005 -3.766 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.327 7.435 -5.917 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.469 5.400 -4.601 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.925 6.112 -5.675 1.00 12.50 C ATOM 201 OH TYR A 36 -5.999 5.502 -6.501 1.00 12.50 O ATOM 0 H TYR A 36 -7.457 7.699 -2.449 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.404 9.780 -2.097 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.541 7.188 -2.728 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.487 8.643 -3.703 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.601 9.054 -5.273 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -8.832 5.454 -2.935 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.902 7.987 -6.742 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.158 4.382 -4.416 1.00 12.50 H new ATOM 0 HH TYR A 36 -5.134 5.953 -6.411 1.00 12.50 H new ATOM 211 N GLY A 37 -9.916 6.944 -0.428 1.00 16.66 N ATOM 212 CA GLY A 37 -10.496 6.412 0.805 1.00 16.66 C ATOM 213 C GLY A 37 -9.579 5.393 1.477 1.00 16.66 C ATOM 214 O GLY A 37 -8.366 5.591 1.532 1.00 16.66 O ATOM 0 H GLY A 37 -9.590 6.238 -1.088 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -10.694 7.232 1.495 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.455 5.945 0.582 1.00 16.66 H new ATOM 218 N PRO A 38 -10.141 4.319 1.991 1.00 12.50 N ATOM 219 CA PRO A 38 -9.395 3.237 2.686 1.00 12.50 C ATOM 220 C PRO A 38 -7.932 3.148 2.249 1.00 12.50 C ATOM 221 O PRO A 38 -7.632 3.060 1.056 1.00 12.50 O ATOM 222 CB PRO A 38 -10.194 2.005 2.279 1.00 50.00 C ATOM 223 CG PRO A 38 -11.614 2.477 2.163 1.00 50.00 C ATOM 224 CD PRO A 38 -11.575 4.000 1.970 1.00 50.00 C ATOM 0 HA PRO A 38 -9.321 3.384 3.764 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.836 1.598 1.333 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.102 1.213 3.022 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -12.111 1.996 1.321 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -12.179 2.217 3.058 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -12.037 4.296 1.028 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.112 4.518 2.765 1.00 50.00 H new ATOM 232 N MET A 39 -7.031 3.204 3.233 1.00 12.50 N ATOM 233 CA MET A 39 -5.597 3.167 2.957 1.00 12.50 C ATOM 234 C MET A 39 -4.866 2.156 3.839 1.00 12.50 C ATOM 235 O MET A 39 -5.452 1.534 4.725 1.00 12.50 O ATOM 236 CB MET A 39 -5.001 4.549 3.222 1.00 12.50 C ATOM 237 CG MET A 39 -5.526 5.561 2.205 1.00 12.50 C ATOM 238 SD MET A 39 -4.318 6.890 2.011 1.00 12.50 S ATOM 239 CE MET A 39 -3.099 5.954 1.058 1.00 12.50 C ATOM 0 H MET A 39 -7.270 3.275 4.222 1.00 12.50 H new ATOM 0 HA MET A 39 -5.472 2.870 1.916 1.00 12.50 H new ATOM 0 HB2 MET A 39 -5.254 4.874 4.231 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.914 4.499 3.167 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.704 5.073 1.247 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.481 5.967 2.538 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.454 6.644 0.514 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.495 5.349 1.734 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.612 5.303 0.350 1.00 12.50 H new ATOM 249 N VAL A 40 -3.564 2.031 3.582 1.00 12.50 N ATOM 250 CA VAL A 40 -2.695 1.129 4.334 1.00 12.50 C ATOM 251 C VAL A 40 -1.237 1.507 4.085 1.00 12.50 C ATOM 252 O VAL A 40 -0.908 2.067 3.041 1.00 12.50 O ATOM 253 CB VAL A 40 -2.929 -0.325 3.910 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.587 -0.487 2.424 1.00 12.50 C ATOM 255 CG2 VAL A 40 -2.042 -1.254 4.749 1.00 12.50 C ATOM 0 H VAL A 40 -3.084 2.552 2.848 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.926 1.222 5.395 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.975 -0.586 4.070 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.754 -1.521 2.123 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.222 0.170 1.831 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.542 -0.225 2.261 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.209 -2.288 4.447 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.995 -0.995 4.593 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.291 -1.140 5.804 1.00 12.50 H new ATOM 265 N ALA A 41 -0.370 1.203 5.045 1.00 12.50 N ATOM 266 CA ALA A 41 1.049 1.524 4.914 1.00 12.50 C ATOM 267 C ALA A 41 1.860 0.268 4.613 1.00 12.50 C ATOM 268 O ALA A 41 1.672 -0.767 5.253 1.00 12.50 O ATOM 269 CB ALA A 41 1.555 2.164 6.208 1.00 50.00 C ATOM 0 H ALA A 41 -0.621 0.738 5.917 1.00 12.50 H new ATOM 0 HA ALA A 41 1.171 2.224 4.087 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.614 2.402 6.106 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.995 3.078 6.405 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.417 1.469 7.036 1.00 50.00 H new ATOM 275 N CYS A 42 2.761 0.368 3.633 1.00 12.50 N ATOM 276 CA CYS A 42 3.600 -0.767 3.249 1.00 12.50 C ATOM 277 C CYS A 42 4.227 -1.421 4.480 1.00 12.50 C ATOM 278 O CYS A 42 5.154 -0.878 5.084 1.00 12.50 O ATOM 279 CB CYS A 42 4.708 -0.309 2.290 1.00 12.50 C ATOM 280 SG CYS A 42 5.018 -1.654 1.023 1.00 12.50 S ATOM 0 H CYS A 42 2.927 1.218 3.094 1.00 12.50 H new ATOM 0 HA CYS A 42 2.968 -1.499 2.747 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.416 0.616 1.793 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.622 -0.098 2.845 1.00 12.50 H new ATOM 0 HG CYS A 42 5.192 -1.116 -0.148 1.00 12.50 H new ATOM 285 N ASP A 43 3.713 -2.596 4.844 1.00 12.50 N ATOM 286 CA ASP A 43 4.223 -3.322 6.001 1.00 12.50 C ATOM 287 C ASP A 43 5.366 -4.245 5.589 1.00 12.50 C ATOM 288 O ASP A 43 5.508 -5.351 6.117 1.00 12.50 O ATOM 289 CB ASP A 43 3.097 -4.149 6.635 1.00 12.50 C ATOM 290 CG ASP A 43 3.257 -4.180 8.154 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.525 -3.135 8.725 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.109 -5.248 8.725 1.00 12.50 O ATOM 0 H ASP A 43 2.948 -3.061 4.356 1.00 12.50 H new ATOM 0 HA ASP A 43 4.597 -2.600 6.727 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.129 -3.721 6.372 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.114 -5.164 6.239 1.00 12.50 H new ATOM 297 N ASN A 44 6.169 -3.785 4.633 1.00 12.50 N ATOM 298 CA ASN A 44 7.291 -4.577 4.138 1.00 12.50 C ATOM 299 C ASN A 44 8.618 -3.860 4.413 1.00 12.50 C ATOM 300 O ASN A 44 8.791 -2.696 4.051 1.00 12.50 O ATOM 301 CB ASN A 44 7.090 -4.832 2.636 1.00 12.50 C ATOM 302 CG ASN A 44 8.412 -4.831 1.872 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.433 -5.492 2.333 1.00 12.50 O flip ATOM 304 ND2 ASN A 44 8.507 -4.221 0.811 1.00 12.50 N flip ATOM 0 H ASN A 44 6.065 -2.873 4.188 1.00 12.50 H new ATOM 0 HA ASN A 44 7.329 -5.534 4.658 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.591 -5.791 2.495 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.433 -4.067 2.223 1.00 12.50 H new ATOM 0 HD21 ASN A 44 7.708 -3.702 0.448 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.385 -4.233 0.293 1.00 12.50 H new ATOM 311 N PRO A 45 9.546 -4.540 5.056 1.00 12.50 N ATOM 312 CA PRO A 45 10.894 -3.982 5.407 1.00 12.50 C ATOM 313 C PRO A 45 11.532 -3.155 4.283 1.00 12.50 C ATOM 314 O PRO A 45 12.384 -2.302 4.540 1.00 12.50 O ATOM 315 CB PRO A 45 11.720 -5.234 5.701 1.00 25.00 C ATOM 316 CG PRO A 45 10.738 -6.233 6.215 1.00 25.00 C ATOM 317 CD PRO A 45 9.406 -5.932 5.527 1.00 25.00 C ATOM 0 HA PRO A 45 10.832 -3.281 6.239 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.219 -5.597 4.803 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.497 -5.030 6.437 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.067 -7.248 5.994 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.640 -6.158 7.298 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.223 -6.616 4.698 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.569 -6.036 6.217 1.00 25.00 H new ATOM 325 N ALA A 46 11.109 -3.404 3.048 1.00 12.50 N ATOM 326 CA ALA A 46 11.630 -2.671 1.897 1.00 12.50 C ATOM 327 C ALA A 46 10.634 -1.584 1.493 1.00 12.50 C ATOM 328 O ALA A 46 10.884 -0.401 1.716 1.00 12.50 O ATOM 329 CB ALA A 46 11.870 -3.629 0.726 1.00 50.00 C ATOM 0 H ALA A 46 10.407 -4.107 2.817 1.00 12.50 H new ATOM 0 HA ALA A 46 12.579 -2.207 2.165 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.258 -3.072 -0.126 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.592 -4.390 1.021 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.931 -4.108 0.449 1.00 50.00 H new ATOM 335 N CYS A 47 9.498 -2.017 0.930 1.00 12.50 N ATOM 336 CA CYS A 47 8.411 -1.116 0.510 1.00 12.50 C ATOM 337 C CYS A 47 8.894 0.335 0.344 1.00 12.50 C ATOM 338 O CYS A 47 8.980 1.082 1.320 1.00 12.50 O ATOM 339 CB CYS A 47 7.305 -1.156 1.573 1.00 12.50 C ATOM 340 SG CYS A 47 5.807 -2.060 0.977 1.00 12.50 S ATOM 0 H CYS A 47 9.305 -3.003 0.752 1.00 12.50 H new ATOM 0 HA CYS A 47 8.043 -1.456 -0.458 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.685 -1.638 2.474 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.029 -0.138 1.848 1.00 12.50 H new ATOM 0 HG CYS A 47 4.903 -1.203 0.604 1.00 12.50 H new ATOM 345 N PRO A 48 9.207 0.740 -0.864 1.00 12.50 N ATOM 346 CA PRO A 48 9.690 2.126 -1.165 1.00 12.50 C ATOM 347 C PRO A 48 8.932 3.213 -0.397 1.00 12.50 C ATOM 348 O PRO A 48 9.513 4.230 -0.015 1.00 12.50 O ATOM 349 CB PRO A 48 9.459 2.254 -2.670 1.00 25.00 C ATOM 350 CG PRO A 48 9.591 0.864 -3.201 1.00 25.00 C ATOM 351 CD PRO A 48 9.130 -0.080 -2.085 1.00 25.00 C ATOM 0 HA PRO A 48 10.728 2.267 -0.862 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.473 2.666 -2.884 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.190 2.922 -3.126 1.00 25.00 H new ATOM 0 HG2 PRO A 48 8.982 0.732 -4.095 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.623 0.654 -3.484 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.116 -0.439 -2.260 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.772 -0.958 -2.016 1.00 25.00 H new ATOM 359 N PHE A 49 7.639 2.989 -0.174 1.00 12.50 N ATOM 360 CA PHE A 49 6.815 3.953 0.554 1.00 12.50 C ATOM 361 C PHE A 49 6.140 3.272 1.742 1.00 12.50 C ATOM 362 O PHE A 49 6.367 2.088 1.992 1.00 12.50 O ATOM 363 CB PHE A 49 5.754 4.550 -0.380 1.00 50.00 C ATOM 364 CG PHE A 49 6.033 6.020 -0.592 1.00 50.00 C ATOM 365 CD1 PHE A 49 5.968 6.909 0.488 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.356 6.495 -1.868 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.226 8.270 0.292 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.614 7.857 -2.065 1.00 50.00 C ATOM 369 CZ PHE A 49 6.550 8.744 -0.985 1.00 50.00 C ATOM 0 H PHE A 49 7.141 2.155 -0.484 1.00 12.50 H new ATOM 0 HA PHE A 49 7.454 4.756 0.922 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.761 4.027 -1.336 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.761 4.416 0.049 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.718 6.544 1.473 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.406 5.810 -2.702 1.00 50.00 H new ATOM 0 HE1 PHE A 49 6.175 8.955 1.126 1.00 50.00 H new ATOM 0 HE2 PHE A 49 6.862 8.223 -3.050 1.00 50.00 H new ATOM 0 HZ PHE A 49 6.751 9.794 -1.136 1.00 50.00 H new ATOM 379 N GLU A 50 5.311 4.017 2.470 1.00 12.50 N ATOM 380 CA GLU A 50 4.615 3.455 3.625 1.00 12.50 C ATOM 381 C GLU A 50 3.190 3.997 3.711 1.00 12.50 C ATOM 382 O GLU A 50 2.665 4.220 4.799 1.00 12.50 O ATOM 383 CB GLU A 50 5.387 3.758 4.919 1.00 12.50 C ATOM 384 CG GLU A 50 6.267 2.551 5.275 1.00 12.50 C ATOM 385 CD GLU A 50 6.882 2.717 6.666 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.948 3.840 7.141 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.285 1.715 7.234 1.00 12.50 O ATOM 0 H GLU A 50 5.106 4.999 2.284 1.00 12.50 H new ATOM 0 HA GLU A 50 4.562 2.373 3.501 1.00 12.50 H new ATOM 0 HB2 GLU A 50 6.004 4.647 4.789 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.691 3.968 5.731 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.671 1.639 5.243 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.058 2.441 4.534 1.00 12.50 H new ATOM 394 N TRP A 51 2.569 4.181 2.549 1.00 12.50 N ATOM 395 CA TRP A 51 1.193 4.669 2.476 1.00 12.50 C ATOM 396 C TRP A 51 0.627 4.385 1.088 1.00 12.50 C ATOM 397 O TRP A 51 1.159 4.850 0.082 1.00 12.50 O ATOM 398 CB TRP A 51 1.120 6.172 2.774 1.00 12.50 C ATOM 399 CG TRP A 51 1.157 6.411 4.256 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.951 7.321 4.864 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.386 5.766 5.322 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.728 7.273 6.228 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.776 6.331 6.560 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.598 4.755 5.340 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.215 5.914 7.768 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.165 4.334 6.554 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.759 4.910 7.765 1.00 12.50 C ATOM 0 H TRP A 51 2.998 3.999 1.642 1.00 12.50 H new ATOM 0 HA TRP A 51 0.601 4.149 3.229 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.953 6.686 2.295 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.205 6.589 2.354 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.647 7.979 4.365 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.209 7.863 6.907 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -0.918 4.302 4.413 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.531 6.363 8.698 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -1.919 3.561 6.554 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.197 4.579 8.695 1.00 12.50 H new ATOM 418 N PHE A 52 -0.436 3.585 1.046 1.00 12.50 N ATOM 419 CA PHE A 52 -1.071 3.206 -0.215 1.00 12.50 C ATOM 420 C PHE A 52 -2.585 3.153 -0.029 1.00 12.50 C ATOM 421 O PHE A 52 -3.068 2.885 1.072 1.00 12.50 O ATOM 422 CB PHE A 52 -0.544 1.834 -0.676 1.00 12.50 C ATOM 423 CG PHE A 52 0.963 1.896 -0.826 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.768 2.092 0.300 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.554 1.785 -2.092 1.00 12.50 C ATOM 426 CE1 PHE A 52 3.156 2.181 0.168 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.946 1.866 -2.224 1.00 12.50 C ATOM 428 CZ PHE A 52 3.746 2.067 -1.094 1.00 12.50 C ATOM 0 H PHE A 52 -0.878 3.185 1.874 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.831 3.947 -0.977 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.817 1.066 0.048 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.003 1.556 -1.625 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.315 2.175 1.277 1.00 12.50 H new ATOM 0 HD2 PHE A 52 0.936 1.637 -2.965 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.773 2.338 1.041 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.402 1.773 -3.199 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.819 2.134 -1.197 1.00 12.50 H new ATOM 438 N HIS A 53 -3.331 3.424 -1.101 1.00 12.50 N ATOM 439 CA HIS A 53 -4.790 3.415 -1.021 1.00 12.50 C ATOM 440 C HIS A 53 -5.346 2.086 -1.514 1.00 12.50 C ATOM 441 O HIS A 53 -4.673 1.346 -2.229 1.00 12.50 O ATOM 442 CB HIS A 53 -5.434 4.542 -1.851 1.00 12.50 C ATOM 443 CG HIS A 53 -4.443 5.587 -2.324 1.00 12.50 C ATOM 444 ND1 HIS A 53 -4.811 6.547 -3.253 1.00 12.50 N ATOM 445 CD2 HIS A 53 -3.126 5.858 -2.024 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.748 7.335 -3.476 1.00 12.50 C ATOM 447 NE2 HIS A 53 -2.696 6.962 -2.758 1.00 12.50 N ATOM 0 H HIS A 53 -2.955 3.649 -2.022 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.037 3.570 0.029 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.931 4.106 -2.717 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.205 5.028 -1.253 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -5.728 6.639 -3.690 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -2.519 5.300 -1.326 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -3.748 8.172 -4.158 1.00 12.50 H new ATOM 456 N TYR A 54 -6.590 1.796 -1.130 1.00 12.50 N ATOM 457 CA TYR A 54 -7.237 0.552 -1.544 1.00 12.50 C ATOM 458 C TYR A 54 -7.708 0.661 -2.987 1.00 12.50 C ATOM 459 O TYR A 54 -7.698 -0.324 -3.727 1.00 12.50 O ATOM 460 CB TYR A 54 -8.407 0.226 -0.610 1.00 12.50 C ATOM 461 CG TYR A 54 -7.878 -0.078 0.779 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.502 -0.003 1.052 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.766 -0.426 1.803 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.025 -0.275 2.333 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.283 -0.694 3.087 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.914 -0.619 3.354 1.00 50.00 C ATOM 467 OH TYR A 54 -6.442 -0.882 4.623 1.00 50.00 O ATOM 0 H TYR A 54 -7.164 2.398 -0.540 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.514 -0.261 -1.480 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.100 1.067 -0.571 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.965 -0.629 -0.993 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.811 0.266 0.267 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.825 -0.488 1.601 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.966 -0.220 2.537 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.971 -0.960 3.876 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.104 -0.054 5.024 1.00 50.00 H new ATOM 477 N GLY A 55 -8.070 1.874 -3.401 1.00 12.50 N ATOM 478 CA GLY A 55 -8.478 2.098 -4.781 1.00 12.50 C ATOM 479 C GLY A 55 -7.240 1.986 -5.661 1.00 12.50 C ATOM 480 O GLY A 55 -7.315 1.660 -6.847 1.00 12.50 O ATOM 0 H GLY A 55 -8.088 2.704 -2.808 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.227 1.365 -5.081 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.935 3.082 -4.889 1.00 12.50 H new ATOM 484 N CYS A 56 -6.095 2.241 -5.026 1.00 12.50 N ATOM 485 CA CYS A 56 -4.796 2.162 -5.676 1.00 12.50 C ATOM 486 C CYS A 56 -4.402 0.697 -5.835 1.00 12.50 C ATOM 487 O CYS A 56 -4.039 0.251 -6.925 1.00 12.50 O ATOM 488 CB CYS A 56 -3.761 2.872 -4.792 1.00 12.50 C ATOM 489 SG CYS A 56 -2.534 3.784 -5.800 1.00 12.50 S ATOM 0 H CYS A 56 -6.048 2.509 -4.043 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.838 2.636 -6.657 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.268 3.564 -4.120 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.249 2.139 -4.168 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.435 3.093 -5.876 1.00 12.50 H new ATOM 494 N VAL A 57 -4.482 -0.043 -4.725 1.00 12.50 N ATOM 495 CA VAL A 57 -4.134 -1.460 -4.720 1.00 12.50 C ATOM 496 C VAL A 57 -5.388 -2.329 -4.807 1.00 12.50 C ATOM 497 O VAL A 57 -6.304 -2.030 -5.587 1.00 12.50 O ATOM 498 CB VAL A 57 -3.340 -1.788 -3.456 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.104 -0.893 -3.392 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.200 -1.543 -2.211 1.00 12.50 C ATOM 0 H VAL A 57 -4.785 0.319 -3.821 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.519 -1.674 -5.594 1.00 12.50 H new ATOM 0 HB VAL A 57 -3.044 -2.837 -3.486 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.534 -1.123 -2.492 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.482 -1.068 -4.270 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.412 0.152 -3.369 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.623 -1.780 -1.317 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.504 -0.497 -2.179 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -5.086 -2.177 -2.250 1.00 12.50 H new ATOM 510 N GLY A 58 -5.424 -3.415 -4.022 1.00 12.50 N ATOM 511 CA GLY A 58 -6.574 -4.321 -4.045 1.00 12.50 C ATOM 512 C GLY A 58 -6.814 -4.996 -2.695 1.00 12.50 C ATOM 513 O GLY A 58 -6.139 -5.970 -2.348 1.00 12.50 O ATOM 0 H GLY A 58 -4.682 -3.682 -3.375 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.466 -3.764 -4.333 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.416 -5.085 -4.806 1.00 12.50 H new ATOM 517 N LEU A 59 -7.803 -4.490 -1.952 1.00 12.50 N ATOM 518 CA LEU A 59 -8.170 -5.058 -0.657 1.00 12.50 C ATOM 519 C LEU A 59 -9.308 -4.268 -0.024 1.00 12.50 C ATOM 520 O LEU A 59 -9.243 -3.048 0.115 1.00 12.50 O ATOM 521 CB LEU A 59 -6.986 -5.143 0.339 1.00 12.50 C ATOM 522 CG LEU A 59 -5.897 -4.062 0.135 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.437 -2.758 -0.463 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.295 -3.729 1.498 1.00 12.50 C ATOM 0 H LEU A 59 -8.364 -3.685 -2.229 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.491 -6.079 -0.863 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.375 -5.062 1.354 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.524 -6.127 0.252 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.168 -4.470 -0.564 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.620 -2.045 -0.579 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.882 -2.961 -1.437 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.193 -2.339 0.201 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.524 -2.968 1.379 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.076 -3.354 2.159 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.855 -4.627 1.931 1.00 12.50 H new ATOM 536 N LYS A 60 -10.350 -4.980 0.372 1.00 12.50 N ATOM 537 CA LYS A 60 -11.496 -4.348 1.007 1.00 12.50 C ATOM 538 C LYS A 60 -11.253 -4.294 2.505 1.00 12.50 C ATOM 539 O LYS A 60 -11.444 -5.290 3.204 1.00 12.50 O ATOM 540 CB LYS A 60 -12.770 -5.142 0.708 1.00 50.00 C ATOM 541 CG LYS A 60 -13.093 -5.065 -0.789 1.00 50.00 C ATOM 542 CD LYS A 60 -14.367 -5.863 -1.075 1.00 50.00 C ATOM 543 CE LYS A 60 -14.674 -5.820 -2.573 1.00 50.00 C ATOM 544 NZ LYS A 60 -15.658 -4.736 -2.852 1.00 50.00 N ATOM 0 H LYS A 60 -10.427 -5.992 0.266 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.623 -3.338 0.617 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.640 -6.182 1.008 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.602 -4.744 1.289 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -13.226 -4.026 -1.091 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -12.263 -5.463 -1.373 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.242 -6.895 -0.749 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -15.202 -5.449 -0.510 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -13.758 -5.647 -3.137 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -15.073 -6.780 -2.900 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -15.865 -4.709 -3.871 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -16.536 -4.920 -2.325 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -15.261 -3.822 -2.555 1.00 50.00 H new ATOM 558 N GLN A 61 -10.799 -3.134 2.980 1.00 12.50 N ATOM 559 CA GLN A 61 -10.492 -2.946 4.398 1.00 12.50 C ATOM 560 C GLN A 61 -9.195 -3.672 4.762 1.00 12.50 C ATOM 561 O GLN A 61 -8.930 -4.772 4.271 1.00 12.50 O ATOM 562 CB GLN A 61 -11.643 -3.444 5.278 1.00 25.00 C ATOM 563 CG GLN A 61 -12.934 -2.719 4.885 1.00 25.00 C ATOM 564 CD GLN A 61 -14.080 -3.153 5.793 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.944 -4.104 6.564 1.00 50.00 O ATOM 566 NE2 GLN A 61 -15.212 -2.504 5.750 1.00 50.00 N ATOM 0 H GLN A 61 -10.636 -2.309 2.403 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.361 -1.879 4.579 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.767 -4.520 5.159 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.417 -3.263 6.329 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.791 -1.641 4.958 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.181 -2.938 3.846 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -15.324 -1.717 5.112 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.984 -2.784 6.355 1.00 50.00 H new ATOM 575 N ALA A 62 -8.385 -3.043 5.613 1.00 12.50 N ATOM 576 CA ALA A 62 -7.112 -3.632 6.027 1.00 12.50 C ATOM 577 C ALA A 62 -7.336 -4.977 6.715 1.00 12.50 C ATOM 578 O ALA A 62 -8.297 -5.144 7.467 1.00 12.50 O ATOM 579 CB ALA A 62 -6.378 -2.693 6.989 1.00 50.00 C ATOM 0 H ALA A 62 -8.585 -2.132 6.027 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.507 -3.784 5.133 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.432 -3.145 7.288 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.184 -1.742 6.492 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.994 -2.522 7.872 1.00 50.00 H new ATOM 585 N PRO A 63 -6.463 -5.927 6.482 1.00 16.66 N ATOM 586 CA PRO A 63 -6.568 -7.280 7.098 1.00 16.66 C ATOM 587 C PRO A 63 -6.241 -7.244 8.589 1.00 16.66 C ATOM 588 O PRO A 63 -5.533 -6.349 9.053 1.00 16.66 O ATOM 589 CB PRO A 63 -5.540 -8.115 6.331 1.00 16.66 C ATOM 590 CG PRO A 63 -4.543 -7.137 5.804 1.00 16.66 C ATOM 591 CD PRO A 63 -5.285 -5.815 5.603 1.00 16.66 C ATOM 0 HA PRO A 63 -7.577 -7.687 7.033 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.064 -8.847 6.983 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.012 -8.670 5.520 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -3.716 -7.014 6.503 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -4.117 -7.488 4.864 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.663 -4.963 5.877 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -5.576 -5.676 4.562 1.00 16.66 H new ATOM 599 N LYS A 64 -6.763 -8.216 9.330 1.00 25.00 N ATOM 600 CA LYS A 64 -6.524 -8.285 10.771 1.00 25.00 C ATOM 601 C LYS A 64 -5.027 -8.264 11.076 1.00 25.00 C ATOM 602 O LYS A 64 -4.600 -7.710 12.090 1.00 25.00 O ATOM 603 CB LYS A 64 -7.138 -9.564 11.345 1.00 25.00 C ATOM 604 CG LYS A 64 -8.653 -9.558 11.114 1.00 25.00 C ATOM 605 CD LYS A 64 -9.277 -10.790 11.780 1.00 25.00 C ATOM 606 CE LYS A 64 -10.752 -10.901 11.382 1.00 25.00 C ATOM 607 NZ LYS A 64 -10.856 -11.110 9.909 1.00 25.00 N ATOM 0 H LYS A 64 -7.351 -8.963 8.961 1.00 25.00 H new ATOM 0 HA LYS A 64 -6.990 -7.415 11.232 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -6.691 -10.438 10.871 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.923 -9.635 12.411 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -9.091 -8.648 11.525 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -8.869 -9.561 10.046 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -8.740 -11.689 11.478 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -9.188 -10.714 12.864 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -11.221 -11.730 11.912 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -11.286 -9.996 11.670 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -11.758 -11.578 9.688 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -10.814 -10.191 9.424 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -10.068 -11.707 9.587 1.00 25.00 H new ATOM 621 N GLY A 65 -4.239 -8.874 10.194 1.00 25.00 N ATOM 622 CA GLY A 65 -2.793 -8.928 10.379 1.00 25.00 C ATOM 623 C GLY A 65 -2.118 -7.711 9.763 1.00 25.00 C ATOM 624 O GLY A 65 -1.983 -6.669 10.407 1.00 25.00 O ATOM 0 H GLY A 65 -4.576 -9.335 9.349 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.561 -8.978 11.443 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.398 -9.836 9.924 1.00 25.00 H new ATOM 628 N LYS A 66 -1.688 -7.852 8.511 1.00 12.50 N ATOM 629 CA LYS A 66 -1.020 -6.757 7.821 1.00 12.50 C ATOM 630 C LYS A 66 -1.112 -6.918 6.308 1.00 12.50 C ATOM 631 O LYS A 66 -1.084 -8.033 5.783 1.00 12.50 O ATOM 632 CB LYS A 66 0.453 -6.692 8.244 1.00 12.50 C ATOM 633 CG LYS A 66 1.148 -8.034 7.970 1.00 12.50 C ATOM 634 CD LYS A 66 1.107 -8.907 9.228 1.00 12.50 C ATOM 635 CE LYS A 66 1.886 -10.201 8.979 1.00 12.50 C ATOM 636 NZ LYS A 66 3.316 -9.995 9.345 1.00 12.50 N ATOM 0 H LYS A 66 -1.790 -8.705 7.961 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.522 -5.830 8.097 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.960 -5.895 7.700 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.523 -6.449 9.304 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.655 -8.547 7.144 1.00 12.50 H new ATOM 0 HG3 LYS A 66 2.181 -7.864 7.668 1.00 12.50 H new ATOM 0 HD2 LYS A 66 1.538 -8.368 10.072 1.00 12.50 H new ATOM 0 HD3 LYS A 66 0.074 -9.137 9.490 1.00 12.50 H new ATOM 0 HE2 LYS A 66 1.461 -11.013 9.569 1.00 12.50 H new ATOM 0 HE3 LYS A 66 1.805 -10.491 7.932 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.847 -10.873 9.177 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 3.716 -9.231 8.764 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 3.383 -9.737 10.350 1.00 12.50 H new ATOM 650 N TRP A 67 -1.209 -5.786 5.615 1.00 99.99 N ATOM 651 CA TRP A 67 -1.287 -5.784 4.160 1.00 99.99 C ATOM 652 C TRP A 67 0.037 -5.293 3.586 1.00 99.99 C ATOM 653 O TRP A 67 0.857 -4.719 4.303 1.00 99.99 O ATOM 654 CB TRP A 67 -2.441 -4.879 3.704 1.00 99.99 C ATOM 655 CG TRP A 67 -2.307 -4.527 2.252 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.731 -3.398 1.780 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.749 -5.276 1.083 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.807 -3.398 0.401 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.417 -4.538 -0.078 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.401 -6.510 0.916 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.719 -5.006 -1.356 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.706 -6.986 -0.370 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.365 -6.234 -1.504 1.00 99.99 C ATOM 0 H TRP A 67 -1.235 -4.859 6.040 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.477 -6.795 3.799 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.392 -5.384 3.873 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.452 -3.968 4.303 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.284 -2.622 2.384 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.455 -2.646 -0.191 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.669 -7.096 1.782 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.455 -4.422 -2.225 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -4.206 -7.936 -0.486 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.602 -6.605 -2.490 1.00 99.99 H new ATOM 674 N TYR A 68 0.241 -5.525 2.298 1.00 99.99 N ATOM 675 CA TYR A 68 1.468 -5.104 1.648 1.00 99.99 C ATOM 676 C TYR A 68 1.185 -3.978 0.667 1.00 99.99 C ATOM 677 O TYR A 68 0.393 -4.131 -0.258 1.00 99.99 O ATOM 678 CB TYR A 68 2.109 -6.294 0.947 1.00 99.99 C ATOM 679 CG TYR A 68 2.809 -7.128 1.992 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.007 -6.674 2.558 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.256 -8.344 2.407 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.653 -7.438 3.537 1.00 99.99 C ATOM 683 CE2 TYR A 68 2.901 -9.108 3.387 1.00 99.99 C ATOM 684 CZ TYR A 68 4.101 -8.655 3.951 1.00 99.99 C ATOM 685 OH TYR A 68 4.736 -9.410 4.917 1.00 99.99 O ATOM 0 H TYR A 68 -0.424 -6.000 1.687 1.00 99.99 H new ATOM 0 HA TYR A 68 2.164 -4.727 2.397 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.353 -6.885 0.431 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.818 -5.955 0.192 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.433 -5.734 2.239 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.332 -8.693 1.971 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.577 -7.088 3.973 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.474 -10.046 3.708 1.00 99.99 H new ATOM 0 HH TYR A 68 4.218 -10.224 5.088 1.00 99.99 H new ATOM 695 N CYS A 69 1.829 -2.843 0.914 1.00 99.99 N ATOM 696 CA CYS A 69 1.662 -1.638 0.101 1.00 99.99 C ATOM 697 C CYS A 69 1.218 -1.919 -1.335 1.00 99.99 C ATOM 698 O CYS A 69 0.401 -1.184 -1.881 1.00 99.99 O ATOM 699 CB CYS A 69 2.965 -0.844 0.079 1.00 99.99 C ATOM 700 SG CYS A 69 4.385 -1.867 0.658 1.00 99.99 S ATOM 0 H CYS A 69 2.485 -2.729 1.687 1.00 99.99 H new ATOM 0 HA CYS A 69 0.863 -1.064 0.570 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.159 -0.489 -0.933 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.867 0.037 0.713 1.00 99.99 H new ATOM 0 HG CYS A 69 5.490 -1.198 0.511 1.00 99.99 H new ATOM 705 N SER A 70 1.761 -2.961 -1.943 1.00 99.99 N ATOM 706 CA SER A 70 1.409 -3.302 -3.319 1.00 99.99 C ATOM 707 C SER A 70 1.861 -4.723 -3.628 1.00 99.99 C ATOM 708 O SER A 70 2.569 -5.336 -2.828 1.00 99.99 O ATOM 709 CB SER A 70 2.082 -2.323 -4.284 1.00 99.99 C ATOM 710 OG SER A 70 1.294 -1.145 -4.385 1.00 99.99 O ATOM 0 H SER A 70 2.444 -3.584 -1.512 1.00 99.99 H new ATOM 0 HA SER A 70 0.328 -3.236 -3.439 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.083 -2.075 -3.930 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.196 -2.783 -5.266 1.00 99.99 H new ATOM 0 HG SER A 70 0.643 -1.123 -3.653 1.00 99.99 H new ATOM 716 N LYS A 71 1.462 -5.246 -4.790 1.00 99.99 N ATOM 717 CA LYS A 71 1.861 -6.599 -5.166 1.00 99.99 C ATOM 718 C LYS A 71 3.373 -6.743 -5.020 1.00 99.99 C ATOM 719 O LYS A 71 3.882 -7.832 -4.751 1.00 99.99 O ATOM 720 CB LYS A 71 1.447 -6.914 -6.608 1.00 99.99 C ATOM 721 CG LYS A 71 1.676 -8.407 -6.874 1.00 99.99 C ATOM 722 CD LYS A 71 1.341 -8.749 -8.328 1.00 99.99 C ATOM 723 CE LYS A 71 1.562 -10.249 -8.548 1.00 99.99 C ATOM 724 NZ LYS A 71 0.850 -10.690 -9.780 1.00 99.99 N ATOM 0 H LYS A 71 0.876 -4.764 -5.472 1.00 99.99 H new ATOM 0 HA LYS A 71 1.357 -7.304 -4.505 1.00 99.99 H new ATOM 0 HB2 LYS A 71 0.399 -6.660 -6.764 1.00 99.99 H new ATOM 0 HB3 LYS A 71 2.028 -6.313 -7.307 1.00 99.99 H new ATOM 0 HG2 LYS A 71 2.714 -8.665 -6.663 1.00 99.99 H new ATOM 0 HG3 LYS A 71 1.057 -9.001 -6.202 1.00 99.99 H new ATOM 0 HD2 LYS A 71 0.307 -8.484 -8.549 1.00 99.99 H new ATOM 0 HD3 LYS A 71 1.970 -8.172 -9.006 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.628 -10.459 -8.638 1.00 99.99 H new ATOM 0 HE3 LYS A 71 1.198 -10.809 -7.687 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 1.004 -11.708 -9.924 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -0.168 -10.504 -9.678 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 1.217 -10.165 -10.600 1.00 99.99 H new ATOM 738 N ASP A 72 4.078 -5.625 -5.184 1.00 99.99 N ATOM 739 CA ASP A 72 5.530 -5.616 -5.053 1.00 99.99 C ATOM 740 C ASP A 72 5.921 -5.573 -3.580 1.00 99.99 C ATOM 741 O ASP A 72 6.626 -6.450 -3.099 1.00 99.99 O ATOM 742 CB ASP A 72 6.116 -4.400 -5.777 1.00 99.99 C ATOM 743 CG ASP A 72 5.771 -4.447 -7.266 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.614 -5.539 -7.789 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.672 -3.386 -7.863 1.00 99.99 O ATOM 0 H ASP A 72 3.668 -4.718 -5.407 1.00 99.99 H new ATOM 0 HA ASP A 72 5.928 -6.526 -5.503 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.725 -3.483 -5.336 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.198 -4.379 -5.649 1.00 99.99 H new ATOM 750 N CYS A 73 5.444 -4.549 -2.875 1.00 12.50 N ATOM 751 CA CYS A 73 5.726 -4.382 -1.444 1.00 12.50 C ATOM 752 C CYS A 73 5.895 -5.749 -0.757 1.00 12.50 C ATOM 753 O CYS A 73 6.898 -5.991 -0.088 1.00 12.50 O ATOM 754 CB CYS A 73 4.564 -3.604 -0.816 1.00 12.50 C ATOM 755 SG CYS A 73 5.146 -2.278 0.356 1.00 12.50 S ATOM 0 H CYS A 73 4.856 -3.816 -3.272 1.00 12.50 H new ATOM 0 HA CYS A 73 6.659 -3.833 -1.312 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.966 -3.150 -1.606 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.913 -4.297 -0.282 1.00 12.50 H new ATOM 0 HG CYS A 73 4.188 -1.977 1.181 1.00 12.50 H new ATOM 760 N LYS A 74 4.919 -6.648 -0.938 1.00 12.50 N ATOM 761 CA LYS A 74 4.997 -7.985 -0.334 1.00 12.50 C ATOM 762 C LYS A 74 6.108 -8.812 -0.985 1.00 12.50 C ATOM 763 O LYS A 74 6.869 -9.494 -0.296 1.00 12.50 O ATOM 764 CB LYS A 74 3.645 -8.718 -0.454 1.00 16.66 C ATOM 765 CG LYS A 74 3.604 -9.603 -1.707 1.00 16.66 C ATOM 766 CD LYS A 74 2.223 -10.259 -1.823 1.00 50.00 C ATOM 767 CE LYS A 74 1.211 -9.250 -2.378 1.00 50.00 C ATOM 768 NZ LYS A 74 -0.091 -9.401 -1.666 1.00 50.00 N ATOM 0 H LYS A 74 4.078 -6.478 -1.489 1.00 12.50 H new ATOM 0 HA LYS A 74 5.232 -7.863 0.723 1.00 12.50 H new ATOM 0 HB2 LYS A 74 3.480 -9.330 0.433 1.00 16.66 H new ATOM 0 HB3 LYS A 74 2.835 -7.989 -0.493 1.00 16.66 H new ATOM 0 HG2 LYS A 74 3.810 -9.005 -2.595 1.00 16.66 H new ATOM 0 HG3 LYS A 74 4.378 -10.368 -1.651 1.00 16.66 H new ATOM 0 HD2 LYS A 74 2.278 -11.129 -2.477 1.00 50.00 H new ATOM 0 HD3 LYS A 74 1.896 -10.615 -0.846 1.00 50.00 H new ATOM 0 HE2 LYS A 74 1.589 -8.235 -2.254 1.00 50.00 H new ATOM 0 HE3 LYS A 74 1.073 -9.410 -3.447 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 -0.775 -8.715 -2.045 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 -0.454 -10.366 -1.806 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 0.047 -9.227 -0.650 1.00 50.00 H new ATOM 782 N GLU A 75 6.195 -8.741 -2.310 1.00 12.50 N ATOM 783 CA GLU A 75 7.217 -9.478 -3.047 1.00 12.50 C ATOM 784 C GLU A 75 8.608 -8.971 -2.666 1.00 12.50 C ATOM 785 O GLU A 75 9.539 -9.757 -2.485 1.00 12.50 O ATOM 786 CB GLU A 75 6.993 -9.302 -4.551 1.00 50.00 C ATOM 787 CG GLU A 75 7.816 -10.336 -5.329 1.00 50.00 C ATOM 788 CD GLU A 75 7.528 -10.232 -6.831 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.710 -9.409 -7.211 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.135 -10.982 -7.578 1.00 50.00 O ATOM 0 H GLU A 75 5.572 -8.183 -2.894 1.00 12.50 H new ATOM 0 HA GLU A 75 7.146 -10.536 -2.793 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.935 -9.417 -4.785 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.279 -8.295 -4.854 1.00 50.00 H new ATOM 0 HG2 GLU A 75 8.878 -10.177 -5.145 1.00 50.00 H new ATOM 0 HG3 GLU A 75 7.578 -11.339 -4.976 1.00 50.00 H new ATOM 797 N ILE A 76 8.732 -7.651 -2.539 1.00 16.66 N ATOM 798 CA ILE A 76 10.002 -7.036 -2.170 1.00 16.66 C ATOM 799 C ILE A 76 10.411 -7.493 -0.771 1.00 16.66 C ATOM 800 O ILE A 76 11.599 -7.641 -0.479 1.00 16.66 O ATOM 801 CB ILE A 76 9.882 -5.503 -2.210 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.313 -5.060 -3.567 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.266 -4.873 -2.022 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.745 -3.642 -3.450 1.00 50.00 C ATOM 0 H ILE A 76 7.969 -6.990 -2.686 1.00 16.66 H new ATOM 0 HA ILE A 76 10.765 -7.345 -2.884 1.00 16.66 H new ATOM 0 HB ILE A 76 9.216 -5.179 -1.410 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.094 -5.088 -4.326 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.532 -5.750 -3.888 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.178 -3.787 -2.051 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.677 -5.179 -1.060 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.928 -5.205 -2.821 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.342 -3.331 -4.414 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.951 -3.629 -2.704 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.537 -2.956 -3.149 1.00 50.00 H new ATOM 816 N ALA A 77 9.415 -7.729 0.084 1.00 50.00 N ATOM 817 CA ALA A 77 9.675 -8.186 1.447 1.00 50.00 C ATOM 818 C ALA A 77 10.294 -9.578 1.422 1.00 50.00 C ATOM 819 O ALA A 77 11.176 -9.893 2.222 1.00 50.00 O ATOM 820 CB ALA A 77 8.371 -8.221 2.251 1.00 50.00 C ATOM 0 H ALA A 77 8.427 -7.612 -0.142 1.00 50.00 H new ATOM 0 HA ALA A 77 10.369 -7.491 1.920 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.578 -8.563 3.265 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.939 -7.221 2.287 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.668 -8.904 1.774 1.00 50.00 H new ATOM 826 N ASN A 78 9.824 -10.404 0.492 1.00 50.00 N ATOM 827 CA ASN A 78 10.330 -11.765 0.357 1.00 50.00 C ATOM 828 C ASN A 78 11.787 -11.751 -0.096 1.00 50.00 C ATOM 829 O ASN A 78 12.579 -12.596 0.322 1.00 50.00 O ATOM 830 CB ASN A 78 9.481 -12.538 -0.656 1.00 50.00 C ATOM 831 CG ASN A 78 8.014 -12.520 -0.234 1.00 50.00 C ATOM 832 OD1 ASN A 78 7.703 -12.296 0.936 1.00 50.00 O ATOM 833 ND2 ASN A 78 7.087 -12.746 -1.125 1.00 50.00 N ATOM 0 H ASN A 78 9.096 -10.155 -0.177 1.00 50.00 H new ATOM 0 HA ASN A 78 10.270 -12.256 1.328 1.00 50.00 H new ATOM 0 HB2 ASN A 78 9.588 -12.094 -1.646 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.834 -13.567 -0.728 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.104 -12.737 -0.852 1.00 50.00 H new ATOM 0 HD22 ASN A 78 7.345 -12.931 -2.094 1.00 50.00 H new ATOM 840 N GLN A 79 12.128 -10.786 -0.954 1.00 25.00 N ATOM 841 CA GLN A 79 13.493 -10.655 -1.470 1.00 25.00 C ATOM 842 C GLN A 79 13.824 -11.790 -2.441 1.00 25.00 C ATOM 843 O GLN A 79 14.651 -11.625 -3.339 1.00 25.00 O ATOM 844 CB GLN A 79 14.501 -10.652 -0.313 1.00 25.00 C ATOM 845 CG GLN A 79 15.866 -10.169 -0.816 1.00 25.00 C ATOM 846 CD GLN A 79 16.906 -10.302 0.293 1.00 50.00 C ATOM 847 OE1 GLN A 79 17.119 -11.395 0.819 1.00 50.00 O ATOM 848 NE2 GLN A 79 17.571 -9.248 0.681 1.00 50.00 N ATOM 0 H GLN A 79 11.477 -10.084 -1.306 1.00 25.00 H new ATOM 0 HA GLN A 79 13.560 -9.709 -2.008 1.00 25.00 H new ATOM 0 HB2 GLN A 79 14.148 -10.003 0.488 1.00 25.00 H new ATOM 0 HB3 GLN A 79 14.591 -11.654 0.106 1.00 25.00 H new ATOM 0 HG2 GLN A 79 16.171 -10.753 -1.684 1.00 25.00 H new ATOM 0 HG3 GLN A 79 15.797 -9.130 -1.139 1.00 25.00 H new ATOM 0 HE21 GLN A 79 17.393 -8.344 0.244 1.00 50.00 H new ATOM 0 HE22 GLN A 79 18.268 -9.329 1.421 1.00 50.00 H new ATOM 857 N ARG A 80 13.176 -12.938 -2.254 1.00 25.00 N ATOM 858 CA ARG A 80 13.407 -14.095 -3.113 1.00 25.00 C ATOM 859 C ARG A 80 12.093 -14.585 -3.712 1.00 25.00 C ATOM 860 O ARG A 80 11.079 -14.676 -3.018 1.00 25.00 O ATOM 861 CB ARG A 80 14.048 -15.225 -2.303 1.00 50.00 C ATOM 862 CG ARG A 80 15.403 -14.764 -1.758 1.00 50.00 C ATOM 863 CD ARG A 80 16.061 -15.910 -0.986 1.00 50.00 C ATOM 864 NE ARG A 80 17.240 -15.429 -0.273 1.00 50.00 N ATOM 865 CZ ARG A 80 17.135 -14.758 0.873 1.00 50.00 C ATOM 866 NH1 ARG A 80 15.959 -14.502 1.379 1.00 50.00 N ATOM 867 NH2 ARG A 80 18.211 -14.351 1.487 1.00 50.00 N ATOM 0 H ARG A 80 12.488 -13.091 -1.516 1.00 25.00 H new ATOM 0 HA ARG A 80 14.077 -13.798 -3.920 1.00 25.00 H new ATOM 0 HB2 ARG A 80 13.393 -15.513 -1.481 1.00 50.00 H new ATOM 0 HB3 ARG A 80 14.178 -16.107 -2.930 1.00 50.00 H new ATOM 0 HG2 ARG A 80 16.048 -14.447 -2.578 1.00 50.00 H new ATOM 0 HG3 ARG A 80 15.270 -13.901 -1.105 1.00 50.00 H new ATOM 0 HD2 ARG A 80 15.349 -16.337 -0.279 1.00 50.00 H new ATOM 0 HD3 ARG A 80 16.344 -16.706 -1.675 1.00 50.00 H new ATOM 0 HE ARG A 80 18.166 -15.611 -0.661 1.00 50.00 H new ATOM 0 HH11 ARG A 80 15.117 -14.816 0.897 1.00 50.00 H new ATOM 0 HH12 ARG A 80 15.882 -13.988 2.257 1.00 50.00 H new ATOM 0 HH21 ARG A 80 19.130 -14.547 1.090 1.00 50.00 H new ATOM 0 HH22 ARG A 80 18.134 -13.837 2.365 1.00 50.00 H new ATOM 881 N SER A 81 12.120 -14.908 -5.004 1.00 25.00 N ATOM 882 CA SER A 81 10.926 -15.397 -5.686 1.00 25.00 C ATOM 883 C SER A 81 10.523 -16.762 -5.134 1.00 25.00 C ATOM 884 O SER A 81 9.346 -17.126 -5.146 1.00 25.00 O ATOM 885 CB SER A 81 11.189 -15.506 -7.190 1.00 50.00 C ATOM 886 OG SER A 81 12.174 -16.504 -7.425 1.00 50.00 O ATOM 0 H SER A 81 12.949 -14.840 -5.594 1.00 25.00 H new ATOM 0 HA SER A 81 10.113 -14.691 -5.514 1.00 25.00 H new ATOM 0 HB2 SER A 81 10.267 -15.758 -7.714 1.00 50.00 H new ATOM 0 HB3 SER A 81 11.526 -14.547 -7.582 1.00 50.00 H new ATOM 0 HG SER A 81 12.343 -16.577 -8.388 1.00 50.00 H new ATOM 892 N LYS A 82 11.514 -17.508 -4.648 1.00 50.00 N ATOM 893 CA LYS A 82 11.268 -18.832 -4.085 1.00 50.00 C ATOM 894 C LYS A 82 11.153 -18.750 -2.566 1.00 50.00 C ATOM 895 O LYS A 82 11.878 -17.992 -1.921 1.00 50.00 O ATOM 896 CB LYS A 82 12.410 -19.779 -4.460 1.00 50.00 C ATOM 897 CG LYS A 82 12.473 -19.933 -5.983 1.00 50.00 C ATOM 898 CD LYS A 82 13.566 -20.941 -6.351 1.00 50.00 C ATOM 899 CE LYS A 82 13.705 -21.017 -7.874 1.00 50.00 C ATOM 900 NZ LYS A 82 12.504 -21.686 -8.450 1.00 50.00 N ATOM 0 H LYS A 82 12.492 -17.218 -4.633 1.00 50.00 H new ATOM 0 HA LYS A 82 10.332 -19.213 -4.492 1.00 50.00 H new ATOM 0 HB2 LYS A 82 13.356 -19.390 -4.085 1.00 50.00 H new ATOM 0 HB3 LYS A 82 12.257 -20.752 -3.992 1.00 50.00 H new ATOM 0 HG2 LYS A 82 11.509 -20.270 -6.365 1.00 50.00 H new ATOM 0 HG3 LYS A 82 12.681 -18.969 -6.448 1.00 50.00 H new ATOM 0 HD2 LYS A 82 14.514 -20.643 -5.904 1.00 50.00 H new ATOM 0 HD3 LYS A 82 13.319 -21.924 -5.949 1.00 50.00 H new ATOM 0 HE2 LYS A 82 13.811 -20.015 -8.291 1.00 50.00 H new ATOM 0 HE3 LYS A 82 14.606 -21.570 -8.140 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 12.676 -21.906 -9.452 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 12.314 -22.566 -7.930 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 11.683 -21.053 -8.371 1.00 50.00 H new ATOM 914 N SER A 83 10.235 -19.537 -2.004 1.00 50.00 N ATOM 915 CA SER A 83 10.023 -19.555 -0.558 1.00 50.00 C ATOM 916 C SER A 83 9.698 -18.150 -0.040 1.00 50.00 C ATOM 917 O SER A 83 8.559 -17.740 -0.187 1.00 0.00 O ATOM 918 CB SER A 83 11.267 -20.109 0.147 1.00 50.00 C ATOM 919 OG SER A 83 10.990 -20.271 1.532 1.00 50.00 O ATOM 0 H SER A 83 9.628 -20.168 -2.527 1.00 50.00 H new ATOM 0 HA SER A 83 9.174 -20.203 -0.340 1.00 50.00 H new ATOM 0 HB2 SER A 83 11.553 -21.065 -0.293 1.00 50.00 H new ATOM 0 HB3 SER A 83 12.109 -19.431 0.010 1.00 50.00 H new ATOM 0 HG SER A 83 11.783 -20.627 1.985 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.329 -3.760 9.681 1.00 0.00 N ATOM 927 CA ALA P 1 0.116 -2.627 8.823 1.00 0.00 C ATOM 928 C ALA P 1 -0.663 -1.367 9.196 1.00 0.00 C ATOM 929 O ALA P 1 -1.885 -1.406 9.340 1.00 0.00 O ATOM 930 CB ALA P 1 -0.136 -2.977 7.354 1.00 0.00 C ATOM 0 H1 ALA P 1 0.420 -4.480 9.721 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.526 -3.412 10.641 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.192 -4.180 9.281 1.00 0.00 H new ATOM 0 HA ALA P 1 1.180 -2.447 8.975 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.188 -2.150 6.722 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.424 -3.875 7.093 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.200 -3.156 7.200 1.00 0.00 H new ATOM 938 N ARG P 2 0.052 -0.250 9.334 1.00 0.00 N ATOM 939 CA ARG P 2 -0.589 1.022 9.670 1.00 0.00 C ATOM 940 C ARG P 2 -1.592 1.372 8.575 1.00 0.00 C ATOM 941 O ARG P 2 -1.233 1.399 7.400 1.00 0.00 O ATOM 942 CB ARG P 2 0.460 2.141 9.792 1.00 0.00 C ATOM 943 CG ARG P 2 1.807 1.563 10.255 1.00 0.00 C ATOM 944 CD ARG P 2 2.726 1.362 9.044 1.00 0.00 C ATOM 945 NE ARG P 2 4.023 0.836 9.462 1.00 0.00 N ATOM 946 CZ ARG P 2 5.113 1.603 9.492 1.00 0.00 C ATOM 947 NH1 ARG P 2 5.041 2.872 9.189 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.260 1.085 9.835 1.00 0.00 N ATOM 0 H ARG P 2 1.064 -0.199 9.220 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.099 0.925 10.628 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.582 2.640 8.831 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.117 2.894 10.501 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.276 2.237 10.972 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.650 0.613 10.766 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.260 0.675 8.338 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.863 2.310 8.524 1.00 0.00 H new ATOM 0 HE ARG P 2 4.097 -0.143 9.738 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.145 3.284 8.927 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.880 3.451 9.215 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.321 0.096 10.079 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.096 1.668 9.859 1.00 0.00 H new ATOM 962 N THR P 3 -2.855 1.598 8.944 1.00 0.00 N ATOM 963 CA THR P 3 -3.873 1.893 7.934 1.00 0.00 C ATOM 964 C THR P 3 -4.636 3.187 8.198 1.00 0.00 C ATOM 965 O THR P 3 -4.770 3.640 9.336 1.00 0.00 O ATOM 966 CB THR P 3 -4.867 0.730 7.856 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.501 0.564 9.118 1.00 0.00 O ATOM 968 CG2 THR P 3 -4.130 -0.559 7.480 1.00 0.00 C ATOM 0 H THR P 3 -3.191 1.583 9.907 1.00 0.00 H new ATOM 0 HA THR P 3 -3.345 2.024 6.989 1.00 0.00 H new ATOM 0 HB THR P 3 -5.617 0.948 7.096 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.138 -0.179 9.069 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.842 -1.383 7.426 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.647 -0.433 6.511 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.376 -0.780 8.235 1.00 0.00 H new HETATM 976 N M3L P 4 -5.157 3.748 7.104 1.00 0.00 N HETATM 977 CA M3L P 4 -5.951 4.973 7.135 1.00 0.00 C HETATM 978 CB M3L P 4 -5.160 6.136 6.510 1.00 0.00 C HETATM 979 CG M3L P 4 -4.101 6.658 7.490 1.00 0.00 C HETATM 980 CD M3L P 4 -2.929 7.281 6.710 1.00 0.00 C HETATM 981 CE M3L P 4 -3.423 8.464 5.857 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.523 8.680 4.671 1.00 0.00 N HETATM 983 C M3L P 4 -7.236 4.732 6.333 1.00 0.00 C HETATM 984 O M3L P 4 -7.516 3.594 5.952 1.00 0.00 O HETATM 985 CM1 M3L P 4 -1.197 9.201 5.125 1.00 0.00 C HETATM 986 CM2 M3L P 4 -3.151 9.675 3.749 1.00 0.00 C HETATM 987 CM3 M3L P 4 -2.321 7.394 3.936 1.00 0.00 C HETATM 0 HM33 M3L P 4 -1.864 6.662 4.602 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -3.284 7.018 3.590 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -1.668 7.563 3.080 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -4.116 9.299 3.410 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -3.294 10.619 4.275 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -2.501 9.834 2.888 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -1.337 10.148 5.646 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -0.735 8.481 5.800 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -0.551 9.355 4.261 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -4.542 7.400 8.155 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -3.740 5.843 8.117 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -4.441 8.273 5.517 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -3.455 9.368 6.465 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -2.161 7.621 7.405 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -2.469 6.529 6.069 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -4.679 5.803 5.590 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -5.842 6.942 6.239 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.190 5.234 8.166 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.005 5.791 6.064 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.245 5.649 5.287 1.00 0.00 C ATOM 1009 C GLN P 5 -9.977 6.983 5.154 1.00 0.00 C ATOM 1010 O GLN P 5 -9.688 7.939 5.877 1.00 0.00 O ATOM 1011 CB GLN P 5 -10.185 4.622 5.942 1.00 0.00 C ATOM 1012 CG GLN P 5 -10.671 5.143 7.299 1.00 0.00 C ATOM 1013 CD GLN P 5 -11.573 4.103 7.957 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -11.083 3.179 8.606 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -12.868 4.196 7.826 1.00 0.00 N ATOM 0 H GLN P 5 -7.798 6.743 6.366 1.00 0.00 H new ATOM 0 HA GLN P 5 -8.962 5.302 4.293 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -11.038 4.431 5.291 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -9.665 3.673 6.073 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -9.818 5.358 7.943 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -11.215 6.078 7.167 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -13.272 4.962 7.288 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -13.476 3.502 8.262 1.00 0.00 H new ATOM 1024 N THR P 6 -10.934 7.034 4.223 1.00 0.00 N ATOM 1025 CA THR P 6 -11.716 8.250 4.000 1.00 0.00 C ATOM 1026 C THR P 6 -13.081 7.916 3.386 1.00 0.00 C ATOM 1027 O THR P 6 -14.112 8.075 4.039 1.00 0.00 O ATOM 1028 CB THR P 6 -10.956 9.216 3.077 1.00 0.00 C ATOM 1029 OG1 THR P 6 -9.574 8.882 3.065 1.00 0.00 O ATOM 1030 CG2 THR P 6 -11.130 10.652 3.578 1.00 0.00 C ATOM 0 H THR P 6 -11.184 6.253 3.616 1.00 0.00 H new ATOM 0 HA THR P 6 -11.874 8.729 4.966 1.00 0.00 H new ATOM 0 HB THR P 6 -11.356 9.134 2.066 1.00 0.00 H new ATOM 0 HG1 THR P 6 -9.260 8.820 2.139 1.00 0.00 H new ATOM 0 HG21 THR P 6 -10.590 11.334 2.922 1.00 0.00 H new ATOM 0 HG22 THR P 6 -12.189 10.911 3.579 1.00 0.00 H new ATOM 0 HG23 THR P 6 -10.735 10.734 4.591 1.00 0.00 H new ATOM 1038 N ALA P 7 -13.081 7.464 2.127 1.00 0.00 N ATOM 1039 CA ALA P 7 -14.328 7.126 1.440 1.00 0.00 C ATOM 1040 C ALA P 7 -14.159 5.891 0.545 1.00 0.00 C ATOM 1041 O ALA P 7 -14.259 4.760 1.021 1.00 0.00 O ATOM 1042 CB ALA P 7 -14.792 8.317 0.597 1.00 0.00 C ATOM 0 H ALA P 7 -12.238 7.325 1.569 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.078 6.894 2.196 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -15.721 8.062 0.087 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -14.958 9.178 1.244 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -14.028 8.560 -0.141 1.00 0.00 H new ATOM 1048 N ARG P 8 -13.923 6.124 -0.754 1.00 0.00 N ATOM 1049 CA ARG P 8 -13.760 5.037 -1.730 1.00 0.00 C ATOM 1050 C ARG P 8 -15.081 4.298 -1.939 1.00 0.00 C ATOM 1051 O ARG P 8 -15.627 4.286 -3.042 1.00 0.00 O ATOM 1052 CB ARG P 8 -12.682 4.044 -1.279 1.00 0.00 C ATOM 1053 CG ARG P 8 -12.338 3.094 -2.432 1.00 0.00 C ATOM 1054 CD ARG P 8 -11.399 1.994 -1.927 1.00 0.00 C ATOM 1055 NE ARG P 8 -11.074 1.066 -3.007 1.00 0.00 N ATOM 1056 CZ ARG P 8 -11.935 0.128 -3.401 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -13.106 0.027 -2.830 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -11.609 -0.689 -4.363 1.00 0.00 N ATOM 0 H ARG P 8 -13.841 7.059 -1.154 1.00 0.00 H new ATOM 0 HA ARG P 8 -13.447 5.486 -2.673 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -11.789 4.582 -0.960 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -13.035 3.475 -0.419 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -13.248 2.652 -2.837 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -11.864 3.647 -3.243 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -10.485 2.439 -1.534 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -11.869 1.455 -1.105 1.00 0.00 H new ATOM 0 HE ARG P 8 -10.168 1.137 -3.470 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -13.364 0.668 -2.079 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -13.762 -0.692 -3.135 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -10.697 -0.610 -4.812 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -12.266 -1.408 -4.666 1.00 0.00 H new ATOM 1072 N LYS P 9 -15.585 3.682 -0.871 1.00 0.00 N ATOM 1073 CA LYS P 9 -16.840 2.942 -0.939 1.00 0.00 C ATOM 1074 C LYS P 9 -17.605 3.070 0.377 1.00 0.00 C ATOM 1075 O LYS P 9 -17.007 2.831 1.413 1.00 0.00 O ATOM 1076 CB LYS P 9 -16.559 1.464 -1.232 1.00 0.00 C ATOM 1077 CG LYS P 9 -17.879 0.729 -1.488 1.00 0.00 C ATOM 1078 CD LYS P 9 -17.601 -0.761 -1.709 1.00 0.00 C ATOM 1079 CE LYS P 9 -18.891 -1.466 -2.139 1.00 0.00 C ATOM 1080 NZ LYS P 9 -19.923 -1.308 -1.074 1.00 0.00 N ATOM 0 H LYS P 9 -15.144 3.682 0.049 1.00 0.00 H new ATOM 0 HA LYS P 9 -17.448 3.360 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -15.906 1.373 -2.100 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -16.036 1.010 -0.391 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -18.552 0.862 -0.641 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -18.378 1.150 -2.361 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -16.833 -0.889 -2.472 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -17.218 -1.210 -0.793 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -19.253 -1.044 -3.077 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -18.698 -2.524 -2.319 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -20.689 -1.995 -1.228 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -19.490 -1.475 -0.143 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -20.311 -0.344 -1.107 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.343 -1.190 -0.255 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -2.732 4.945 -5.302 1.00 12.50 ZN