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 127:sc= -68.1! USER MOD Set 1.2: A 47 CYS SG : rot -103:sc= -49.4! USER MOD Set 1.3: A 69 CYS SG : rot 157:sc= -62.8! USER MOD Set 1.4: A 73 CYS SG : rot -155:sc= -47.1! USER MOD Set 2.1: A 29 CYS SG : rot 135:sc= -34.4! USER MOD Set 2.2: A 31 CYS SG : rot 50:sc= -38.6! USER MOD Set 2.3: A 33 ASN :FLIP amide:sc= -5.11! C(o=-1.5e+02!,f=-1.5e+02!) USER MOD Set 2.4: A 36 TYR OH : rot 180:sc= -1.03 USER MOD Set 2.5: A 39 MET CE :methyl 143:sc= -3.86! (180deg=-3.21!) USER MOD Set 2.6: A 53 HIS : no HD1:sc= -15.3! C(o=-1.5e+02!,f=-1.6e+02!) USER MOD Set 2.7: A 56 CYS SG : rot 107:sc= -47.1! USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 28 TYR OH : rot 88:sc= 0.899 USER MOD Single : A 35 SER OG : rot 103:sc= 0.681 USER MOD Single : A 44 ASN : amide:sc= -12.8! C(o=-13!,f=-18!) USER MOD Single : A 54 TYR OH : rot 62:sc= -4.37! USER MOD Single : A 60 LYS NZ :NH3+ -116:sc= -1.09 (180deg=-3.15!) USER MOD Single : A 61 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 169:sc= -0.0145 (180deg=-0.378) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 15:sc= 1.12 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -122:sc= -0.332 (180deg=-1.72!) USER MOD Single : A 78 ASN : amide:sc= -0.466 K(o=-0.47,f=-1.8) USER MOD Single : A 79 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 81 SER OG : rot -52:sc= 0.178 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+ -155:sc= -0.847 (180deg=-1.76) USER MOD Single : P 3 THR OG1 : rot -160:sc= 0 USER MOD Single : P 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 6 THR OG1 : rot 180:sc= -0.203 USER MOD Single : P 9 LYS NZ :NH3+ -165:sc= -1.02 (180deg=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -4.921 20.635 1.158 1.00 25.00 N ATOM 2 CA GLN A 24 -3.898 20.168 0.229 1.00 25.00 C ATOM 3 C GLN A 24 -4.047 18.674 -0.024 1.00 25.00 C ATOM 4 O GLN A 24 -4.539 17.934 0.829 1.00 25.00 O ATOM 5 CB GLN A 24 -2.507 20.450 0.799 1.00 50.00 C ATOM 6 CG GLN A 24 -2.288 21.963 0.874 1.00 50.00 C ATOM 7 CD GLN A 24 -0.892 22.267 1.412 1.00 50.00 C ATOM 8 OE1 GLN A 24 -0.260 21.409 2.027 1.00 50.00 O ATOM 9 NE2 GLN A 24 -0.374 23.448 1.216 1.00 50.00 N ATOM 0 HA GLN A 24 -4.021 20.701 -0.714 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -2.411 20.008 1.791 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -1.744 19.991 0.170 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -2.409 22.405 -0.115 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -3.041 22.415 1.519 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -0.900 24.157 0.706 1.00 50.00 H new ATOM 0 HE22 GLN A 24 0.557 23.662 1.573 1.00 50.00 H new ATOM 18 N GLU A 25 -3.614 18.242 -1.204 1.00 50.00 N ATOM 19 CA GLU A 25 -3.694 16.836 -1.577 1.00 50.00 C ATOM 20 C GLU A 25 -2.302 16.213 -1.577 1.00 50.00 C ATOM 21 O GLU A 25 -1.350 16.799 -2.094 1.00 50.00 O ATOM 22 CB GLU A 25 -4.327 16.704 -2.964 1.00 50.00 C ATOM 23 CG GLU A 25 -5.513 17.668 -3.082 1.00 50.00 C ATOM 24 CD GLU A 25 -6.291 17.400 -4.371 1.00 50.00 C ATOM 25 OE1 GLU A 25 -5.726 16.806 -5.278 1.00 50.00 O ATOM 26 OE2 GLU A 25 -7.443 17.798 -4.435 1.00 50.00 O ATOM 0 H GLU A 25 -3.205 18.845 -1.917 1.00 50.00 H new ATOM 0 HA GLU A 25 -4.313 16.310 -0.850 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -3.588 16.924 -3.734 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.661 15.679 -3.126 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.172 17.552 -2.221 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -5.155 18.698 -3.073 1.00 50.00 H new ATOM 33 N GLU A 26 -2.190 15.027 -0.980 1.00 12.50 N ATOM 34 CA GLU A 26 -0.905 14.334 -0.900 1.00 12.50 C ATOM 35 C GLU A 26 -0.984 12.942 -1.530 1.00 12.50 C ATOM 36 O GLU A 26 -1.751 12.089 -1.080 1.00 12.50 O ATOM 37 CB GLU A 26 -0.485 14.209 0.570 1.00 12.50 C ATOM 38 CG GLU A 26 -0.398 15.605 1.205 1.00 12.50 C ATOM 39 CD GLU A 26 0.143 15.511 2.632 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.037 14.448 3.225 1.00 50.00 O ATOM 41 OE2 GLU A 26 0.650 16.509 3.118 1.00 50.00 O ATOM 0 H GLU A 26 -2.968 14.529 -0.547 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.167 14.915 -1.453 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.205 13.596 1.113 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.479 13.706 0.641 1.00 12.50 H new ATOM 0 HG2 GLU A 26 0.250 16.244 0.605 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -1.384 16.069 1.213 1.00 12.50 H new ATOM 48 N VAL A 27 -0.174 12.721 -2.569 1.00 12.50 N ATOM 49 CA VAL A 27 -0.134 11.427 -3.257 1.00 12.50 C ATOM 50 C VAL A 27 0.491 10.379 -2.342 1.00 12.50 C ATOM 51 O VAL A 27 1.211 10.725 -1.405 1.00 12.50 O ATOM 52 CB VAL A 27 0.682 11.555 -4.552 1.00 16.66 C ATOM 53 CG1 VAL A 27 1.030 10.172 -5.113 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.139 12.324 -5.588 1.00 16.66 C ATOM 0 H VAL A 27 0.462 13.420 -2.952 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.149 11.117 -3.508 1.00 12.50 H new ATOM 0 HB VAL A 27 1.608 12.087 -4.331 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.608 10.286 -6.030 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.618 9.619 -4.380 1.00 16.66 H new ATOM 0 HG13 VAL A 27 0.112 9.625 -5.328 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.435 12.418 -6.510 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.065 11.786 -5.791 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.373 13.317 -5.203 1.00 16.66 H new ATOM 64 N TYR A 28 0.204 9.103 -2.604 1.00 12.50 N ATOM 65 CA TYR A 28 0.743 8.035 -1.770 1.00 12.50 C ATOM 66 C TYR A 28 1.114 6.797 -2.598 1.00 12.50 C ATOM 67 O TYR A 28 2.284 6.607 -2.942 1.00 12.50 O ATOM 68 CB TYR A 28 -0.283 7.664 -0.694 1.00 12.50 C ATOM 69 CG TYR A 28 -0.354 8.764 0.343 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.762 9.046 1.141 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.536 9.498 0.510 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.697 10.057 2.107 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.600 10.511 1.475 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.483 10.789 2.273 1.00 12.50 C ATOM 75 OH TYR A 28 -0.548 11.783 3.227 1.00 12.50 O ATOM 0 H TYR A 28 -0.388 8.790 -3.373 1.00 12.50 H new ATOM 0 HA TYR A 28 1.658 8.398 -1.301 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.263 7.515 -1.148 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -0.004 6.722 -0.221 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.674 8.483 1.011 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.397 9.283 -0.105 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.557 10.272 2.724 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.510 11.078 1.604 1.00 12.50 H new ATOM 0 HH TYR A 28 -0.231 12.627 2.842 1.00 12.50 H new ATOM 85 N CYS A 29 0.126 5.946 -2.892 1.00 12.50 N ATOM 86 CA CYS A 29 0.377 4.717 -3.657 1.00 12.50 C ATOM 87 C CYS A 29 1.010 5.005 -5.011 1.00 12.50 C ATOM 88 O CYS A 29 0.846 6.090 -5.573 1.00 12.50 O ATOM 89 CB CYS A 29 -0.925 3.918 -3.838 1.00 12.50 C ATOM 90 SG CYS A 29 -1.752 4.322 -5.425 1.00 12.50 S ATOM 0 H CYS A 29 -0.846 6.082 -2.616 1.00 12.50 H new ATOM 0 HA CYS A 29 1.086 4.120 -3.083 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.705 2.851 -3.803 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.601 4.131 -3.010 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.146 3.225 -6.001 1.00 12.50 H new ATOM 95 N PHE A 30 1.741 4.013 -5.523 1.00 12.50 N ATOM 96 CA PHE A 30 2.411 4.137 -6.814 1.00 12.50 C ATOM 97 C PHE A 30 1.441 4.627 -7.886 1.00 12.50 C ATOM 98 O PHE A 30 1.856 5.113 -8.935 1.00 12.50 O ATOM 99 CB PHE A 30 2.994 2.784 -7.227 1.00 16.66 C ATOM 100 CG PHE A 30 3.781 2.944 -8.510 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.004 3.627 -8.502 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.285 2.412 -9.706 1.00 16.66 C ATOM 103 CE1 PHE A 30 5.732 3.774 -9.689 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.015 2.557 -10.893 1.00 50.00 C ATOM 105 CZ PHE A 30 5.238 3.239 -10.883 1.00 50.00 C ATOM 0 H PHE A 30 1.883 3.115 -5.061 1.00 12.50 H new ATOM 0 HA PHE A 30 3.214 4.867 -6.715 1.00 12.50 H new ATOM 0 HB2 PHE A 30 3.639 2.398 -6.438 1.00 16.66 H new ATOM 0 HB3 PHE A 30 2.193 2.058 -7.367 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.385 4.040 -7.580 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.340 1.890 -9.714 1.00 16.66 H new ATOM 0 HE1 PHE A 30 6.675 4.301 -9.683 1.00 50.00 H new ATOM 0 HE2 PHE A 30 3.635 2.143 -11.815 1.00 50.00 H new ATOM 0 HZ PHE A 30 5.800 3.352 -11.798 1.00 50.00 H new ATOM 115 N CYS A 31 0.147 4.508 -7.601 1.00 12.50 N ATOM 116 CA CYS A 31 -0.882 4.957 -8.533 1.00 12.50 C ATOM 117 C CYS A 31 -0.721 6.453 -8.794 1.00 12.50 C ATOM 118 O CYS A 31 -1.320 7.005 -9.720 1.00 12.50 O ATOM 119 CB CYS A 31 -2.274 4.668 -7.967 1.00 12.50 C ATOM 120 SG CYS A 31 -2.155 4.319 -6.170 1.00 12.50 S ATOM 0 H CYS A 31 -0.213 4.106 -6.735 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.771 4.415 -9.472 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.930 5.521 -8.138 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.717 3.816 -8.483 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.464 5.256 -5.591 1.00 12.50 H new ATOM 125 N ARG A 32 0.122 7.082 -7.978 1.00 12.50 N ATOM 126 CA ARG A 32 0.425 8.506 -8.111 1.00 12.50 C ATOM 127 C ARG A 32 -0.803 9.392 -7.873 1.00 12.50 C ATOM 128 O ARG A 32 -0.902 10.491 -8.427 1.00 12.50 O ATOM 129 CB ARG A 32 1.013 8.779 -9.504 1.00 12.50 C ATOM 130 CG ARG A 32 2.432 8.212 -9.573 1.00 12.50 C ATOM 131 CD ARG A 32 3.081 8.586 -10.901 1.00 50.00 C ATOM 132 NE ARG A 32 4.380 7.935 -10.988 1.00 50.00 N ATOM 133 CZ ARG A 32 5.290 8.292 -11.887 1.00 50.00 C ATOM 134 NH1 ARG A 32 5.034 9.236 -12.752 1.00 50.00 N ATOM 135 NH2 ARG A 32 6.441 7.684 -11.900 1.00 50.00 N ATOM 0 H ARG A 32 0.612 6.623 -7.210 1.00 12.50 H new ATOM 0 HA ARG A 32 1.154 8.760 -7.342 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.388 8.321 -10.271 1.00 12.50 H new ATOM 0 HB3 ARG A 32 1.027 9.851 -9.702 1.00 12.50 H new ATOM 0 HG2 ARG A 32 3.027 8.599 -8.746 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.404 7.128 -9.465 1.00 12.50 H new ATOM 0 HD2 ARG A 32 2.447 8.276 -11.732 1.00 50.00 H new ATOM 0 HD3 ARG A 32 3.195 9.668 -10.974 1.00 50.00 H new ATOM 0 HE ARG A 32 4.598 7.180 -10.338 1.00 50.00 H new ATOM 0 HH11 ARG A 32 4.129 9.706 -12.741 1.00 50.00 H new ATOM 0 HH12 ARG A 32 5.739 9.503 -13.439 1.00 50.00 H new ATOM 0 HH21 ARG A 32 6.634 6.944 -11.225 1.00 50.00 H new ATOM 0 HH22 ARG A 32 7.149 7.948 -12.585 1.00 50.00 H new ATOM 149 N ASN A 33 -1.716 8.929 -7.029 1.00 12.50 N ATOM 150 CA ASN A 33 -2.905 9.711 -6.707 1.00 12.50 C ATOM 151 C ASN A 33 -2.981 9.941 -5.201 1.00 12.50 C ATOM 152 O ASN A 33 -2.241 9.325 -4.432 1.00 12.50 O ATOM 153 CB ASN A 33 -4.185 9.031 -7.214 1.00 12.50 C ATOM 154 CG ASN A 33 -4.144 7.524 -6.982 1.00 12.50 C ATOM 155 OD1 ASN A 33 -3.557 7.048 -5.925 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -4.680 6.762 -7.787 1.00 50.00 N flip ATOM 0 H ASN A 33 -1.659 8.026 -6.559 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.825 10.673 -7.214 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.050 9.456 -6.705 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.310 9.234 -8.278 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -5.140 7.138 -8.616 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.664 5.755 -7.625 1.00 50.00 H new ATOM 163 N VAL A 34 -3.849 10.858 -4.797 1.00 12.50 N ATOM 164 CA VAL A 34 -3.997 11.216 -3.388 1.00 12.50 C ATOM 165 C VAL A 34 -4.919 10.262 -2.622 1.00 12.50 C ATOM 166 O VAL A 34 -5.745 9.558 -3.204 1.00 12.50 O ATOM 167 CB VAL A 34 -4.531 12.647 -3.314 1.00 12.50 C ATOM 168 CG1 VAL A 34 -4.990 12.967 -1.894 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.425 13.624 -3.726 1.00 12.50 C ATOM 0 H VAL A 34 -4.466 11.371 -5.427 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.020 11.138 -2.910 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.380 12.745 -3.990 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.368 13.989 -1.855 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.781 12.276 -1.603 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.149 12.865 -1.208 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -3.803 14.645 -3.674 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.575 13.517 -3.052 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.108 13.406 -4.746 1.00 12.50 H new ATOM 179 N SER A 35 -4.747 10.255 -1.298 1.00 12.50 N ATOM 180 CA SER A 35 -5.530 9.401 -0.403 1.00 12.50 C ATOM 181 C SER A 35 -7.023 9.701 -0.483 1.00 12.50 C ATOM 182 O SER A 35 -7.486 10.683 0.096 1.00 12.50 O ATOM 183 CB SER A 35 -5.068 9.604 1.046 1.00 12.50 C ATOM 184 OG SER A 35 -6.113 9.221 1.941 1.00 12.50 O ATOM 0 H SER A 35 -4.063 10.840 -0.818 1.00 12.50 H new ATOM 0 HA SER A 35 -5.368 8.371 -0.720 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.174 9.011 1.240 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.800 10.648 1.210 1.00 12.50 H new ATOM 0 HG SER A 35 -5.912 8.340 2.321 1.00 12.50 H new ATOM 190 N TYR A 36 -7.779 8.835 -1.156 1.00 12.50 N ATOM 191 CA TYR A 36 -9.220 9.033 -1.236 1.00 12.50 C ATOM 192 C TYR A 36 -9.857 8.687 0.110 1.00 12.50 C ATOM 193 O TYR A 36 -10.428 9.546 0.785 1.00 12.50 O ATOM 194 CB TYR A 36 -9.869 8.172 -2.332 1.00 12.50 C ATOM 195 CG TYR A 36 -8.839 7.523 -3.238 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.060 8.302 -4.106 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.695 6.132 -3.229 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.133 7.684 -4.959 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.774 5.515 -4.086 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.992 6.291 -4.948 1.00 12.50 C ATOM 201 OH TYR A 36 -6.086 5.684 -5.795 1.00 12.50 O ATOM 0 H TYR A 36 -7.427 8.010 -1.642 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.391 10.080 -1.488 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.481 7.398 -1.869 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.537 8.792 -2.930 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.173 9.376 -4.118 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.295 5.532 -2.560 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.528 8.283 -5.624 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.668 4.440 -4.081 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.112 4.714 -5.661 1.00 12.50 H new ATOM 211 N GLY A 37 -9.758 7.414 0.494 1.00 16.66 N ATOM 212 CA GLY A 37 -10.330 6.957 1.760 1.00 16.66 C ATOM 213 C GLY A 37 -9.644 5.684 2.254 1.00 16.66 C ATOM 214 O GLY A 37 -8.806 5.733 3.156 1.00 16.66 O ATOM 0 H GLY A 37 -9.291 6.687 -0.048 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -10.230 7.741 2.511 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.397 6.772 1.633 1.00 16.66 H new ATOM 218 N PRO A 38 -9.994 4.557 1.679 1.00 12.50 N ATOM 219 CA PRO A 38 -9.418 3.226 2.051 1.00 12.50 C ATOM 220 C PRO A 38 -7.946 3.111 1.649 1.00 12.50 C ATOM 221 O PRO A 38 -7.626 3.097 0.462 1.00 12.50 O ATOM 222 CB PRO A 38 -10.283 2.224 1.277 1.00 50.00 C ATOM 223 CG PRO A 38 -10.872 2.988 0.140 1.00 50.00 C ATOM 224 CD PRO A 38 -10.986 4.439 0.600 1.00 50.00 C ATOM 0 HA PRO A 38 -9.432 3.056 3.128 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.685 1.387 0.917 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -11.063 1.807 1.914 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.242 2.911 -0.746 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.850 2.589 -0.129 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.773 5.132 -0.214 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.991 4.665 0.957 1.00 50.00 H new ATOM 232 N MET A 39 -7.053 3.045 2.646 1.00 12.50 N ATOM 233 CA MET A 39 -5.616 2.951 2.367 1.00 12.50 C ATOM 234 C MET A 39 -4.878 2.094 3.399 1.00 12.50 C ATOM 235 O MET A 39 -5.466 1.602 4.364 1.00 12.50 O ATOM 236 CB MET A 39 -4.987 4.348 2.359 1.00 12.50 C ATOM 237 CG MET A 39 -5.863 5.317 1.564 1.00 12.50 C ATOM 238 SD MET A 39 -4.975 6.873 1.332 1.00 12.50 S ATOM 239 CE MET A 39 -3.533 6.220 0.452 1.00 12.50 C ATOM 0 H MET A 39 -7.296 3.055 3.637 1.00 12.50 H new ATOM 0 HA MET A 39 -5.517 2.478 1.390 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.869 4.708 3.381 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.990 4.304 1.920 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.119 4.884 0.597 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.800 5.495 2.092 1.00 12.50 H new ATOM 0 HE1 MET A 39 -3.221 6.931 -0.313 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.717 6.064 1.157 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.793 5.272 -0.019 1.00 12.50 H new ATOM 249 N VAL A 40 -3.572 1.936 3.168 1.00 12.50 N ATOM 250 CA VAL A 40 -2.703 1.153 4.044 1.00 12.50 C ATOM 251 C VAL A 40 -1.249 1.586 3.850 1.00 12.50 C ATOM 252 O VAL A 40 -0.920 2.227 2.857 1.00 12.50 O ATOM 253 CB VAL A 40 -2.833 -0.336 3.706 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.563 -0.538 2.211 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.818 -1.149 4.523 1.00 12.50 C ATOM 0 H VAL A 40 -3.090 2.348 2.369 1.00 12.50 H new ATOM 0 HA VAL A 40 -3.000 1.320 5.079 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.840 -0.675 3.950 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.654 -1.596 1.965 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.287 0.034 1.630 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.556 -0.196 1.974 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -1.917 -2.206 4.277 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.808 -0.814 4.286 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.008 -1.005 5.587 1.00 12.50 H new ATOM 265 N ALA A 41 -0.383 1.230 4.797 1.00 12.50 N ATOM 266 CA ALA A 41 1.033 1.587 4.706 1.00 12.50 C ATOM 267 C ALA A 41 1.889 0.345 4.465 1.00 12.50 C ATOM 268 O ALA A 41 1.685 -0.689 5.098 1.00 12.50 O ATOM 269 CB ALA A 41 1.478 2.272 5.999 1.00 50.00 C ATOM 0 H ALA A 41 -0.634 0.698 5.631 1.00 12.50 H new ATOM 0 HA ALA A 41 1.163 2.269 3.866 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.533 2.536 5.926 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.888 3.175 6.154 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.331 1.594 6.839 1.00 50.00 H new ATOM 275 N CYS A 42 2.848 0.455 3.543 1.00 12.50 N ATOM 276 CA CYS A 42 3.728 -0.672 3.224 1.00 12.50 C ATOM 277 C CYS A 42 4.350 -1.259 4.491 1.00 12.50 C ATOM 278 O CYS A 42 5.143 -0.605 5.171 1.00 12.50 O ATOM 279 CB CYS A 42 4.844 -0.228 2.263 1.00 12.50 C ATOM 280 SG CYS A 42 5.111 -1.550 0.967 1.00 12.50 S ATOM 0 H CYS A 42 3.034 1.304 3.009 1.00 12.50 H new ATOM 0 HA CYS A 42 3.122 -1.440 2.743 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.575 0.715 1.787 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.767 -0.054 2.816 1.00 12.50 H new ATOM 0 HG CYS A 42 5.044 -1.017 -0.217 1.00 12.50 H new ATOM 285 N ASP A 43 3.980 -2.502 4.793 1.00 12.50 N ATOM 286 CA ASP A 43 4.498 -3.194 5.970 1.00 12.50 C ATOM 287 C ASP A 43 5.663 -4.094 5.574 1.00 12.50 C ATOM 288 O ASP A 43 5.804 -5.212 6.075 1.00 12.50 O ATOM 289 CB ASP A 43 3.383 -4.037 6.596 1.00 12.50 C ATOM 290 CG ASP A 43 3.615 -4.196 8.097 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.871 -3.194 8.749 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.529 -5.314 8.575 1.00 12.50 O ATOM 0 H ASP A 43 3.323 -3.050 4.238 1.00 12.50 H new ATOM 0 HA ASP A 43 4.849 -2.459 6.694 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.417 -3.563 6.419 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.349 -5.017 6.121 1.00 12.50 H new ATOM 297 N ASN A 44 6.487 -3.597 4.655 1.00 12.50 N ATOM 298 CA ASN A 44 7.634 -4.357 4.165 1.00 12.50 C ATOM 299 C ASN A 44 8.946 -3.635 4.484 1.00 12.50 C ATOM 300 O ASN A 44 9.071 -2.432 4.250 1.00 12.50 O ATOM 301 CB ASN A 44 7.487 -4.559 2.648 1.00 12.50 C ATOM 302 CG ASN A 44 8.845 -4.691 1.956 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.780 -5.278 2.501 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.005 -4.181 0.767 1.00 12.50 N ATOM 0 H ASN A 44 6.382 -2.673 4.235 1.00 12.50 H new ATOM 0 HA ASN A 44 7.661 -5.326 4.664 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.894 -5.453 2.457 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.942 -3.717 2.221 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.903 -4.269 0.291 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.232 -3.694 0.313 1.00 12.50 H new ATOM 311 N PRO A 45 9.924 -4.357 4.993 1.00 12.50 N ATOM 312 CA PRO A 45 11.266 -3.793 5.332 1.00 12.50 C ATOM 313 C PRO A 45 11.745 -2.794 4.278 1.00 12.50 C ATOM 314 O PRO A 45 12.440 -1.827 4.592 1.00 12.50 O ATOM 315 CB PRO A 45 12.159 -5.032 5.376 1.00 25.00 C ATOM 316 CG PRO A 45 11.257 -6.145 5.802 1.00 25.00 C ATOM 317 CD PRO A 45 9.852 -5.796 5.305 1.00 25.00 C ATOM 0 HA PRO A 45 11.266 -3.230 6.265 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.602 -5.234 4.401 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.982 -4.900 6.078 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.590 -7.094 5.382 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.266 -6.256 6.886 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.584 -6.381 4.425 1.00 25.00 H new ATOM 0 HD3 PRO A 45 9.099 -6.001 6.065 1.00 25.00 H new ATOM 325 N ALA A 46 11.336 -3.025 3.030 1.00 12.50 N ATOM 326 CA ALA A 46 11.688 -2.132 1.932 1.00 12.50 C ATOM 327 C ALA A 46 10.481 -1.252 1.597 1.00 12.50 C ATOM 328 O ALA A 46 10.289 -0.210 2.224 1.00 12.50 O ATOM 329 CB ALA A 46 12.126 -2.940 0.705 1.00 50.00 C ATOM 0 H ALA A 46 10.762 -3.822 2.757 1.00 12.50 H new ATOM 0 HA ALA A 46 12.523 -1.498 2.231 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.385 -2.259 -0.106 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.994 -3.547 0.960 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.310 -3.589 0.387 1.00 50.00 H new ATOM 335 N CYS A 47 9.659 -1.684 0.631 1.00 12.50 N ATOM 336 CA CYS A 47 8.461 -0.926 0.255 1.00 12.50 C ATOM 337 C CYS A 47 8.819 0.552 0.013 1.00 12.50 C ATOM 338 O CYS A 47 8.823 1.357 0.947 1.00 12.50 O ATOM 339 CB CYS A 47 7.425 -1.028 1.388 1.00 12.50 C ATOM 340 SG CYS A 47 5.907 -1.939 0.856 1.00 12.50 S ATOM 0 H CYS A 47 9.800 -2.544 0.102 1.00 12.50 H new ATOM 0 HA CYS A 47 8.047 -1.340 -0.664 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.871 -1.535 2.243 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.150 -0.027 1.719 1.00 12.50 H new ATOM 0 HG CYS A 47 4.947 -1.091 0.634 1.00 12.50 H new ATOM 345 N PRO A 48 9.128 0.914 -1.210 1.00 12.50 N ATOM 346 CA PRO A 48 9.512 2.313 -1.585 1.00 12.50 C ATOM 347 C PRO A 48 8.693 3.389 -0.866 1.00 12.50 C ATOM 348 O PRO A 48 9.219 4.450 -0.530 1.00 12.50 O ATOM 349 CB PRO A 48 9.266 2.345 -3.092 1.00 25.00 C ATOM 350 CG PRO A 48 9.520 0.947 -3.551 1.00 25.00 C ATOM 351 CD PRO A 48 9.149 0.024 -2.384 1.00 25.00 C ATOM 0 HA PRO A 48 10.539 2.540 -1.297 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.247 2.657 -3.320 1.00 25.00 H new ATOM 0 HB3 PRO A 48 9.933 3.051 -3.587 1.00 25.00 H new ATOM 0 HG2 PRO A 48 8.923 0.715 -4.433 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.565 0.816 -3.831 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.180 -0.448 -2.543 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.878 -0.777 -2.263 1.00 25.00 H new ATOM 359 N PHE A 49 7.412 3.110 -0.629 1.00 12.50 N ATOM 360 CA PHE A 49 6.540 4.063 0.057 1.00 12.50 C ATOM 361 C PHE A 49 5.932 3.408 1.295 1.00 12.50 C ATOM 362 O PHE A 49 6.188 2.234 1.561 1.00 12.50 O ATOM 363 CB PHE A 49 5.431 4.533 -0.893 1.00 50.00 C ATOM 364 CG PHE A 49 5.896 5.751 -1.652 1.00 50.00 C ATOM 365 CD1 PHE A 49 5.771 7.024 -1.081 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.445 5.608 -2.933 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.198 8.153 -1.791 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.872 6.738 -3.641 1.00 50.00 C ATOM 369 CZ PHE A 49 6.748 8.009 -3.071 1.00 50.00 C ATOM 0 H PHE A 49 6.957 2.238 -0.900 1.00 12.50 H new ATOM 0 HA PHE A 49 7.126 4.928 0.367 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.173 3.735 -1.589 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.529 4.767 -0.327 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.346 7.135 -0.094 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.539 4.627 -3.374 1.00 50.00 H new ATOM 0 HE1 PHE A 49 6.103 9.135 -1.351 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.297 6.628 -4.628 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.077 8.880 -3.618 1.00 50.00 H new ATOM 379 N GLU A 50 5.134 4.162 2.051 1.00 12.50 N ATOM 380 CA GLU A 50 4.508 3.616 3.257 1.00 12.50 C ATOM 381 C GLU A 50 3.058 4.085 3.381 1.00 12.50 C ATOM 382 O GLU A 50 2.552 4.279 4.483 1.00 12.50 O ATOM 383 CB GLU A 50 5.308 4.020 4.506 1.00 12.50 C ATOM 384 CG GLU A 50 6.402 2.976 4.770 1.00 12.50 C ATOM 385 CD GLU A 50 6.927 3.093 6.203 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.890 4.186 6.747 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.365 2.085 6.734 1.00 12.50 O ATOM 0 H GLU A 50 4.908 5.137 1.855 1.00 12.50 H new ATOM 0 HA GLU A 50 4.509 2.529 3.176 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.755 5.004 4.362 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.645 4.094 5.368 1.00 12.50 H new ATOM 0 HG2 GLU A 50 6.004 1.975 4.604 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.221 3.114 4.065 1.00 12.50 H new ATOM 394 N TRP A 51 2.394 4.247 2.236 1.00 12.50 N ATOM 395 CA TRP A 51 0.993 4.674 2.202 1.00 12.50 C ATOM 396 C TRP A 51 0.412 4.394 0.815 1.00 12.50 C ATOM 397 O TRP A 51 0.931 4.876 -0.194 1.00 12.50 O ATOM 398 CB TRP A 51 0.868 6.165 2.529 1.00 12.50 C ATOM 399 CG TRP A 51 0.943 6.373 4.012 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.817 7.198 4.631 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.134 5.769 5.070 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.604 7.137 5.996 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.581 6.268 6.316 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.926 4.841 5.072 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -0.005 5.869 7.519 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.519 4.438 6.280 1.00 12.50 C ATOM 407 CH2 TRP A 51 -1.056 4.949 7.502 1.00 12.50 C ATOM 0 H TRP A 51 2.805 4.088 1.316 1.00 12.50 H new ATOM 0 HA TRP A 51 0.438 4.114 2.954 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.664 6.722 2.035 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.077 6.552 2.147 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.561 7.806 4.139 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.138 7.670 6.683 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.286 4.436 4.137 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.352 6.269 8.456 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.336 3.731 6.268 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.512 4.631 8.428 1.00 12.50 H new ATOM 418 N PHE A 52 -0.640 3.581 0.767 1.00 12.50 N ATOM 419 CA PHE A 52 -1.261 3.213 -0.503 1.00 12.50 C ATOM 420 C PHE A 52 -2.769 3.066 -0.336 1.00 12.50 C ATOM 421 O PHE A 52 -3.238 2.663 0.724 1.00 12.50 O ATOM 422 CB PHE A 52 -0.680 1.883 -1.008 1.00 12.50 C ATOM 423 CG PHE A 52 0.834 1.934 -1.001 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.526 2.037 0.211 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.546 1.890 -2.207 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.922 2.096 0.220 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.946 1.944 -2.196 1.00 12.50 C ATOM 428 CZ PHE A 52 3.631 2.048 -0.982 1.00 12.50 C ATOM 0 H PHE A 52 -1.079 3.166 1.589 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.054 4.002 -1.226 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.026 1.064 -0.377 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.039 1.681 -2.017 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.980 2.071 1.142 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.016 1.814 -3.145 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.453 2.179 1.157 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.496 1.905 -3.125 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.710 2.091 -0.974 1.00 12.50 H new ATOM 438 N HIS A 53 -3.525 3.376 -1.391 1.00 12.50 N ATOM 439 CA HIS A 53 -4.983 3.258 -1.333 1.00 12.50 C ATOM 440 C HIS A 53 -5.425 1.859 -1.721 1.00 12.50 C ATOM 441 O HIS A 53 -4.648 1.081 -2.269 1.00 12.50 O ATOM 442 CB HIS A 53 -5.678 4.247 -2.282 1.00 12.50 C ATOM 443 CG HIS A 53 -4.794 5.421 -2.587 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.542 5.279 -3.155 1.00 12.50 N ATOM 445 CD2 HIS A 53 -4.983 6.765 -2.433 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.028 6.506 -3.322 1.00 12.50 C ATOM 447 NE2 HIS A 53 -3.864 7.453 -2.899 1.00 12.50 N ATOM 0 H HIS A 53 -3.159 3.706 -2.284 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.267 3.481 -0.305 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.945 3.739 -3.209 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.607 4.596 -1.831 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.866 7.225 -2.014 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.055 6.703 -3.747 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -3.717 8.462 -2.913 1.00 12.50 H new ATOM 456 N TYR A 54 -6.692 1.562 -1.454 1.00 12.50 N ATOM 457 CA TYR A 54 -7.250 0.266 -1.800 1.00 12.50 C ATOM 458 C TYR A 54 -7.688 0.301 -3.253 1.00 12.50 C ATOM 459 O TYR A 54 -7.674 -0.719 -3.946 1.00 12.50 O ATOM 460 CB TYR A 54 -8.418 -0.072 -0.873 1.00 12.50 C ATOM 461 CG TYR A 54 -7.895 -0.283 0.541 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.527 -0.148 0.825 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.783 -0.620 1.569 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.059 -0.344 2.125 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.309 -0.815 2.870 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.948 -0.678 3.146 1.00 50.00 C ATOM 467 OH TYR A 54 -6.482 -0.866 4.427 1.00 50.00 O ATOM 0 H TYR A 54 -7.347 2.200 -1.001 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.499 -0.514 -1.673 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.152 0.734 -0.885 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.926 -0.971 -1.223 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.835 0.108 0.036 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.836 -0.730 1.357 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.006 -0.237 2.341 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.997 -1.072 3.662 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.083 -0.033 4.755 1.00 50.00 H new ATOM 477 N GLY A 55 -8.014 1.504 -3.720 1.00 12.50 N ATOM 478 CA GLY A 55 -8.378 1.696 -5.113 1.00 12.50 C ATOM 479 C GLY A 55 -7.089 1.699 -5.924 1.00 12.50 C ATOM 480 O GLY A 55 -7.070 1.367 -7.109 1.00 12.50 O ATOM 0 H GLY A 55 -8.032 2.353 -3.155 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.041 0.899 -5.450 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.916 2.635 -5.243 1.00 12.50 H new ATOM 484 N CYS A 56 -6.007 2.047 -5.222 1.00 12.50 N ATOM 485 CA CYS A 56 -4.666 2.075 -5.790 1.00 12.50 C ATOM 486 C CYS A 56 -4.169 0.642 -5.969 1.00 12.50 C ATOM 487 O CYS A 56 -3.688 0.265 -7.038 1.00 12.50 O ATOM 488 CB CYS A 56 -3.734 2.822 -4.819 1.00 12.50 C ATOM 489 SG CYS A 56 -2.527 3.862 -5.715 1.00 12.50 S ATOM 0 H CYS A 56 -6.042 2.318 -4.239 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.677 2.580 -6.756 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.328 3.446 -4.151 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.204 2.102 -4.196 1.00 12.50 H new ATOM 0 HG CYS A 56 -2.857 5.113 -5.593 1.00 12.50 H new ATOM 494 N VAL A 57 -4.291 -0.146 -4.900 1.00 12.50 N ATOM 495 CA VAL A 57 -3.851 -1.535 -4.921 1.00 12.50 C ATOM 496 C VAL A 57 -5.034 -2.484 -5.086 1.00 12.50 C ATOM 497 O VAL A 57 -5.921 -2.244 -5.912 1.00 12.50 O ATOM 498 CB VAL A 57 -3.101 -1.856 -3.625 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.931 -0.886 -3.453 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.052 -1.724 -2.436 1.00 12.50 C ATOM 0 H VAL A 57 -4.691 0.156 -4.012 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.186 -1.673 -5.773 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.720 -2.876 -3.673 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.399 -1.117 -2.530 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.250 -0.984 -4.298 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.309 0.135 -3.408 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.516 -1.953 -1.515 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.436 -0.705 -2.389 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.882 -2.420 -2.555 1.00 12.50 H new ATOM 510 N GLY A 58 -5.038 -3.574 -4.308 1.00 12.50 N ATOM 511 CA GLY A 58 -6.118 -4.552 -4.396 1.00 12.50 C ATOM 512 C GLY A 58 -6.408 -5.230 -3.055 1.00 12.50 C ATOM 513 O GLY A 58 -5.729 -6.184 -2.673 1.00 12.50 O ATOM 0 H GLY A 58 -4.316 -3.795 -3.622 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.022 -4.058 -4.753 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -5.857 -5.311 -5.134 1.00 12.50 H new ATOM 517 N LEU A 59 -7.445 -4.748 -2.371 1.00 12.50 N ATOM 518 CA LEU A 59 -7.870 -5.319 -1.092 1.00 12.50 C ATOM 519 C LEU A 59 -9.104 -4.591 -0.564 1.00 12.50 C ATOM 520 O LEU A 59 -9.215 -3.369 -0.669 1.00 12.50 O ATOM 521 CB LEU A 59 -6.765 -5.305 -0.009 1.00 12.50 C ATOM 522 CG LEU A 59 -5.772 -4.128 -0.138 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.429 -2.856 -0.672 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.211 -3.815 1.249 1.00 12.50 C ATOM 0 H LEU A 59 -8.010 -3.958 -2.683 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.104 -6.364 -1.297 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.235 -5.264 0.974 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.210 -6.242 -0.059 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.997 -4.431 -0.842 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.684 -2.063 -0.741 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.846 -3.049 -1.660 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.226 -2.547 0.004 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.507 -2.986 1.178 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.027 -3.542 1.918 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.698 -4.693 1.641 1.00 12.50 H new ATOM 536 N LYS A 60 -10.025 -5.360 0.007 1.00 12.50 N ATOM 537 CA LYS A 60 -11.249 -4.803 0.564 1.00 12.50 C ATOM 538 C LYS A 60 -11.083 -4.652 2.068 1.00 12.50 C ATOM 539 O LYS A 60 -11.205 -5.624 2.813 1.00 12.50 O ATOM 540 CB LYS A 60 -12.431 -5.726 0.260 1.00 50.00 C ATOM 541 CG LYS A 60 -12.561 -5.915 -1.257 1.00 50.00 C ATOM 542 CD LYS A 60 -13.823 -6.732 -1.562 1.00 50.00 C ATOM 543 CE LYS A 60 -13.675 -8.151 -0.996 1.00 50.00 C ATOM 544 NZ LYS A 60 -14.168 -8.182 0.410 1.00 50.00 N ATOM 0 H LYS A 60 -9.945 -6.373 0.096 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.444 -3.829 0.116 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.286 -6.691 0.746 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.350 -5.301 0.664 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.614 -4.945 -1.752 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.681 -6.425 -1.648 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.696 -6.246 -1.126 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -13.987 -6.776 -2.639 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -14.239 -8.857 -1.605 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -12.631 -8.461 -1.033 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -13.380 -8.408 1.049 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -14.561 -7.252 0.661 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -14.908 -8.907 0.503 1.00 50.00 H new ATOM 558 N GLN A 61 -10.773 -3.427 2.498 1.00 12.50 N ATOM 559 CA GLN A 61 -10.556 -3.135 3.914 1.00 12.50 C ATOM 560 C GLN A 61 -9.212 -3.710 4.369 1.00 12.50 C ATOM 561 O GLN A 61 -8.717 -4.680 3.796 1.00 12.50 O ATOM 562 CB GLN A 61 -11.690 -3.712 4.770 1.00 25.00 C ATOM 563 CG GLN A 61 -13.038 -3.180 4.264 1.00 25.00 C ATOM 564 CD GLN A 61 -14.160 -3.597 5.211 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.903 -4.415 6.197 1.00 50.00 O flip ATOM 566 NE2 GLN A 61 -15.301 -3.165 5.051 1.00 50.00 N flip ATOM 0 H GLN A 61 -10.667 -2.620 1.883 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.545 -2.053 4.043 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.677 -4.801 4.723 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.547 -3.436 5.815 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -13.002 -2.093 4.187 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.236 -3.564 3.263 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -15.501 -2.526 4.281 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -16.047 -3.445 5.688 1.00 50.00 H new ATOM 575 N ALA A 62 -8.623 -3.096 5.397 1.00 12.50 N ATOM 576 CA ALA A 62 -7.331 -3.549 5.913 1.00 12.50 C ATOM 577 C ALA A 62 -7.506 -4.717 6.882 1.00 12.50 C ATOM 578 O ALA A 62 -8.121 -4.563 7.939 1.00 12.50 O ATOM 579 CB ALA A 62 -6.618 -2.403 6.644 1.00 50.00 C ATOM 0 H ALA A 62 -9.016 -2.291 5.885 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.733 -3.876 5.063 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.658 -2.754 7.023 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.455 -1.576 5.953 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -7.234 -2.063 7.477 1.00 50.00 H new ATOM 585 N PRO A 63 -6.965 -5.871 6.558 1.00 16.66 N ATOM 586 CA PRO A 63 -7.056 -7.070 7.443 1.00 16.66 C ATOM 587 C PRO A 63 -6.434 -6.798 8.812 1.00 16.66 C ATOM 588 O PRO A 63 -5.471 -6.037 8.922 1.00 16.66 O ATOM 589 CB PRO A 63 -6.268 -8.154 6.695 1.00 16.66 C ATOM 590 CG PRO A 63 -6.179 -7.688 5.280 1.00 16.66 C ATOM 591 CD PRO A 63 -6.222 -6.162 5.321 1.00 16.66 C ATOM 0 HA PRO A 63 -8.089 -7.359 7.637 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.276 -8.284 7.127 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.772 -9.118 6.758 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -5.258 -8.037 4.814 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -7.005 -8.083 4.689 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -5.220 -5.733 5.344 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.724 -5.751 4.445 1.00 16.66 H new ATOM 599 N LYS A 64 -6.990 -7.419 9.848 1.00 25.00 N ATOM 600 CA LYS A 64 -6.482 -7.232 11.205 1.00 25.00 C ATOM 601 C LYS A 64 -4.973 -7.466 11.260 1.00 25.00 C ATOM 602 O LYS A 64 -4.268 -6.841 12.053 1.00 25.00 O ATOM 603 CB LYS A 64 -7.180 -8.198 12.165 1.00 25.00 C ATOM 604 CG LYS A 64 -8.672 -7.862 12.243 1.00 25.00 C ATOM 605 CD LYS A 64 -9.328 -8.699 13.345 1.00 25.00 C ATOM 606 CE LYS A 64 -10.839 -8.455 13.347 1.00 25.00 C ATOM 607 NZ LYS A 64 -11.418 -8.931 14.635 1.00 25.00 N ATOM 0 H LYS A 64 -7.787 -8.052 9.776 1.00 25.00 H new ATOM 0 HA LYS A 64 -6.689 -6.204 11.504 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.046 -9.225 11.824 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.730 -8.130 13.155 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -8.806 -6.800 12.450 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -9.151 -8.063 11.285 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.121 -9.757 13.184 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -8.906 -8.436 14.315 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -11.047 -7.393 13.213 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -11.304 -8.979 12.512 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -12.445 -8.765 14.636 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -11.231 -9.948 14.745 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -10.983 -8.412 15.424 1.00 25.00 H new ATOM 621 N GLY A 65 -4.486 -8.373 10.414 1.00 25.00 N ATOM 622 CA GLY A 65 -3.060 -8.689 10.377 1.00 25.00 C ATOM 623 C GLY A 65 -2.262 -7.561 9.737 1.00 25.00 C ATOM 624 O GLY A 65 -2.057 -6.509 10.346 1.00 25.00 O ATOM 0 H GLY A 65 -5.054 -8.898 9.749 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.698 -8.865 11.390 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.904 -9.611 9.818 1.00 25.00 H new ATOM 628 N LYS A 66 -1.803 -7.787 8.508 1.00 12.50 N ATOM 629 CA LYS A 66 -1.021 -6.780 7.804 1.00 12.50 C ATOM 630 C LYS A 66 -1.096 -6.974 6.292 1.00 12.50 C ATOM 631 O LYS A 66 -1.056 -8.100 5.793 1.00 12.50 O ATOM 632 CB LYS A 66 0.443 -6.847 8.257 1.00 12.50 C ATOM 633 CG LYS A 66 0.977 -8.280 8.108 1.00 12.50 C ATOM 634 CD LYS A 66 0.953 -8.986 9.469 1.00 12.50 C ATOM 635 CE LYS A 66 2.327 -8.866 10.135 1.00 12.50 C ATOM 636 NZ LYS A 66 2.689 -7.428 10.273 1.00 12.50 N ATOM 0 H LYS A 66 -1.958 -8.649 7.986 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.439 -5.802 8.044 1.00 12.50 H new ATOM 0 HB2 LYS A 66 1.047 -6.162 7.663 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.526 -6.526 9.295 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.369 -8.832 7.391 1.00 12.50 H new ATOM 0 HG3 LYS A 66 1.994 -8.260 7.716 1.00 12.50 H new ATOM 0 HD2 LYS A 66 0.189 -8.542 10.107 1.00 12.50 H new ATOM 0 HD3 LYS A 66 0.690 -10.036 9.341 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.311 -9.343 11.115 1.00 12.50 H new ATOM 0 HE3 LYS A 66 3.078 -9.385 9.540 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.525 -7.338 10.886 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 2.903 -7.032 9.335 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 1.893 -6.908 10.695 1.00 12.50 H new ATOM 650 N TRP A 67 -1.186 -5.858 5.576 1.00 99.99 N ATOM 651 CA TRP A 67 -1.243 -5.879 4.118 1.00 99.99 C ATOM 652 C TRP A 67 0.055 -5.302 3.566 1.00 99.99 C ATOM 653 O TRP A 67 0.805 -4.644 4.289 1.00 99.99 O ATOM 654 CB TRP A 67 -2.452 -5.064 3.637 1.00 99.99 C ATOM 655 CG TRP A 67 -2.275 -4.622 2.217 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.753 -3.434 1.838 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.608 -5.330 0.986 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.763 -3.356 0.460 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.271 -4.503 -0.113 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.168 -6.590 0.717 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.478 -4.912 -1.430 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.378 -7.006 -0.608 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.034 -6.168 -1.679 1.00 99.99 C ATOM 0 H TRP A 67 -1.221 -4.924 5.984 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.357 -6.902 3.760 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.357 -5.665 3.724 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.585 -4.193 4.278 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.387 -2.669 2.506 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.435 -2.549 -0.070 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.439 -7.243 1.534 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.210 -4.263 -2.250 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.807 -7.978 -0.804 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.199 -6.494 -2.695 1.00 99.99 H new ATOM 674 N TYR A 68 0.323 -5.559 2.295 1.00 99.99 N ATOM 675 CA TYR A 68 1.542 -5.065 1.678 1.00 99.99 C ATOM 676 C TYR A 68 1.237 -3.941 0.705 1.00 99.99 C ATOM 677 O TYR A 68 0.429 -4.094 -0.209 1.00 99.99 O ATOM 678 CB TYR A 68 2.260 -6.207 0.978 1.00 99.99 C ATOM 679 CG TYR A 68 3.066 -6.952 2.015 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.259 -6.401 2.501 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.612 -8.184 2.509 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.998 -7.081 3.477 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.353 -8.862 3.483 1.00 99.99 C ATOM 684 CZ TYR A 68 4.545 -8.309 3.966 1.00 99.99 C ATOM 685 OH TYR A 68 5.273 -8.978 4.929 1.00 99.99 O ATOM 0 H TYR A 68 -0.281 -6.101 1.677 1.00 99.99 H new ATOM 0 HA TYR A 68 2.193 -4.663 2.454 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.542 -6.874 0.501 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.910 -5.824 0.192 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.609 -5.452 2.123 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.691 -8.609 2.138 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.918 -6.656 3.852 1.00 99.99 H new ATOM 0 HE2 TYR A 68 3.006 -9.812 3.862 1.00 99.99 H new ATOM 0 HH TYR A 68 4.819 -9.815 5.160 1.00 99.99 H new ATOM 695 N CYS A 69 1.884 -2.809 0.944 1.00 99.99 N ATOM 696 CA CYS A 69 1.705 -1.604 0.143 1.00 99.99 C ATOM 697 C CYS A 69 1.319 -1.885 -1.311 1.00 99.99 C ATOM 698 O CYS A 69 0.570 -1.114 -1.905 1.00 99.99 O ATOM 699 CB CYS A 69 2.976 -0.761 0.188 1.00 99.99 C ATOM 700 SG CYS A 69 4.453 -1.774 0.627 1.00 99.99 S ATOM 0 H CYS A 69 2.554 -2.699 1.705 1.00 99.99 H new ATOM 0 HA CYS A 69 0.869 -1.060 0.584 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.134 -0.289 -0.782 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.855 0.041 0.917 1.00 99.99 H new ATOM 0 HG CYS A 69 5.527 -1.189 0.187 1.00 99.99 H new ATOM 705 N SER A 70 1.826 -2.972 -1.883 1.00 99.99 N ATOM 706 CA SER A 70 1.510 -3.312 -3.271 1.00 99.99 C ATOM 707 C SER A 70 1.915 -4.753 -3.566 1.00 99.99 C ATOM 708 O SER A 70 2.626 -5.376 -2.776 1.00 99.99 O ATOM 709 CB SER A 70 2.244 -2.363 -4.225 1.00 99.99 C ATOM 710 OG SER A 70 1.536 -1.132 -4.300 1.00 99.99 O ATOM 0 H SER A 70 2.451 -3.628 -1.415 1.00 99.99 H new ATOM 0 HA SER A 70 0.435 -3.208 -3.419 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.261 -2.190 -3.873 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.321 -2.812 -5.215 1.00 99.99 H new ATOM 0 HG SER A 70 0.894 -1.079 -3.562 1.00 99.99 H new ATOM 716 N LYS A 71 1.467 -5.280 -4.710 1.00 99.99 N ATOM 717 CA LYS A 71 1.812 -6.651 -5.085 1.00 99.99 C ATOM 718 C LYS A 71 3.324 -6.835 -5.005 1.00 99.99 C ATOM 719 O LYS A 71 3.820 -7.947 -4.822 1.00 99.99 O ATOM 720 CB LYS A 71 1.320 -6.969 -6.505 1.00 99.99 C ATOM 721 CG LYS A 71 1.484 -8.472 -6.783 1.00 99.99 C ATOM 722 CD LYS A 71 0.926 -8.816 -8.170 1.00 99.99 C ATOM 723 CE LYS A 71 1.772 -8.149 -9.257 1.00 99.99 C ATOM 724 NZ LYS A 71 1.591 -8.881 -10.543 1.00 99.99 N ATOM 0 H LYS A 71 0.876 -4.788 -5.380 1.00 99.99 H new ATOM 0 HA LYS A 71 1.323 -7.336 -4.393 1.00 99.99 H new ATOM 0 HB2 LYS A 71 0.274 -6.681 -6.611 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.886 -6.390 -7.235 1.00 99.99 H new ATOM 0 HG2 LYS A 71 2.537 -8.747 -6.728 1.00 99.99 H new ATOM 0 HG3 LYS A 71 0.963 -9.050 -6.019 1.00 99.99 H new ATOM 0 HD2 LYS A 71 0.924 -9.897 -8.312 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -0.109 -8.482 -8.247 1.00 99.99 H new ATOM 0 HE2 LYS A 71 1.477 -7.106 -9.375 1.00 99.99 H new ATOM 0 HE3 LYS A 71 2.823 -8.152 -8.969 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 2.165 -8.429 -11.283 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.893 -9.869 -10.425 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 0.589 -8.856 -10.819 1.00 99.99 H new ATOM 738 N ASP A 72 4.045 -5.720 -5.120 1.00 99.99 N ATOM 739 CA ASP A 72 5.499 -5.736 -5.041 1.00 99.99 C ATOM 740 C ASP A 72 5.933 -5.586 -3.586 1.00 99.99 C ATOM 741 O ASP A 72 6.714 -6.384 -3.080 1.00 99.99 O ATOM 742 CB ASP A 72 6.081 -4.590 -5.880 1.00 99.99 C ATOM 743 CG ASP A 72 7.552 -4.851 -6.202 1.00 99.99 C ATOM 744 OD1 ASP A 72 7.905 -6.003 -6.403 1.00 99.99 O ATOM 745 OD2 ASP A 72 8.305 -3.892 -6.250 1.00 99.99 O ATOM 0 H ASP A 72 3.642 -4.795 -5.268 1.00 99.99 H new ATOM 0 HA ASP A 72 5.870 -6.684 -5.432 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.514 -4.485 -6.805 1.00 99.99 H new ATOM 0 HB3 ASP A 72 5.983 -3.649 -5.338 1.00 99.99 H new ATOM 750 N CYS A 73 5.400 -4.560 -2.925 1.00 12.50 N ATOM 751 CA CYS A 73 5.704 -4.297 -1.517 1.00 12.50 C ATOM 752 C CYS A 73 5.830 -5.618 -0.741 1.00 12.50 C ATOM 753 O CYS A 73 6.706 -5.763 0.112 1.00 12.50 O ATOM 754 CB CYS A 73 4.574 -3.436 -0.931 1.00 12.50 C ATOM 755 SG CYS A 73 5.204 -2.159 0.270 1.00 12.50 S ATOM 0 H CYS A 73 4.752 -3.893 -3.344 1.00 12.50 H new ATOM 0 HA CYS A 73 6.654 -3.769 -1.434 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.043 -2.937 -1.742 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.854 -4.081 -0.427 1.00 12.50 H new ATOM 0 HG CYS A 73 4.259 -1.845 1.105 1.00 12.50 H new ATOM 760 N LYS A 74 4.961 -6.589 -1.059 1.00 12.50 N ATOM 761 CA LYS A 74 5.005 -7.894 -0.395 1.00 12.50 C ATOM 762 C LYS A 74 6.107 -8.762 -0.993 1.00 12.50 C ATOM 763 O LYS A 74 6.879 -9.388 -0.265 1.00 12.50 O ATOM 764 CB LYS A 74 3.641 -8.610 -0.501 1.00 16.66 C ATOM 765 CG LYS A 74 3.582 -9.517 -1.735 1.00 16.66 C ATOM 766 CD LYS A 74 2.165 -10.086 -1.883 1.00 50.00 C ATOM 767 CE LYS A 74 1.925 -11.167 -0.822 1.00 50.00 C ATOM 768 NZ LYS A 74 1.307 -10.551 0.387 1.00 50.00 N ATOM 0 H LYS A 74 4.229 -6.495 -1.763 1.00 12.50 H new ATOM 0 HA LYS A 74 5.225 -7.730 0.660 1.00 12.50 H new ATOM 0 HB2 LYS A 74 3.468 -9.203 0.397 1.00 16.66 H new ATOM 0 HB3 LYS A 74 2.842 -7.870 -0.553 1.00 16.66 H new ATOM 0 HG2 LYS A 74 3.854 -8.953 -2.627 1.00 16.66 H new ATOM 0 HG3 LYS A 74 4.303 -10.329 -1.638 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.430 -9.288 -1.775 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.035 -10.507 -2.880 1.00 50.00 H new ATOM 0 HE2 LYS A 74 1.273 -11.944 -1.221 1.00 50.00 H new ATOM 0 HE3 LYS A 74 2.867 -11.647 -0.557 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 1.910 -10.731 1.215 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 1.213 -9.525 0.244 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 0.367 -10.966 0.546 1.00 50.00 H new ATOM 782 N GLU A 75 6.183 -8.787 -2.322 1.00 12.50 N ATOM 783 CA GLU A 75 7.201 -9.572 -3.009 1.00 12.50 C ATOM 784 C GLU A 75 8.590 -9.097 -2.598 1.00 12.50 C ATOM 785 O GLU A 75 9.510 -9.898 -2.436 1.00 12.50 O ATOM 786 CB GLU A 75 7.030 -9.438 -4.527 1.00 50.00 C ATOM 787 CG GLU A 75 7.823 -10.536 -5.248 1.00 50.00 C ATOM 788 CD GLU A 75 7.377 -11.917 -4.770 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.182 -12.174 -4.791 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.234 -12.697 -4.390 1.00 50.00 O ATOM 0 H GLU A 75 5.554 -8.275 -2.940 1.00 12.50 H new ATOM 0 HA GLU A 75 7.088 -10.620 -2.731 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.974 -9.510 -4.789 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.374 -8.457 -4.854 1.00 50.00 H new ATOM 0 HG2 GLU A 75 7.676 -10.452 -6.325 1.00 50.00 H new ATOM 0 HG3 GLU A 75 8.889 -10.406 -5.061 1.00 50.00 H new ATOM 797 N ILE A 76 8.722 -7.785 -2.419 1.00 16.66 N ATOM 798 CA ILE A 76 9.989 -7.191 -2.013 1.00 16.66 C ATOM 799 C ILE A 76 10.389 -7.709 -0.633 1.00 16.66 C ATOM 800 O ILE A 76 11.567 -7.961 -0.372 1.00 16.66 O ATOM 801 CB ILE A 76 9.857 -5.662 -1.976 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.440 -5.140 -3.357 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.198 -5.036 -1.588 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.828 -3.741 -3.218 1.00 50.00 C ATOM 0 H ILE A 76 7.965 -7.114 -2.549 1.00 16.66 H new ATOM 0 HA ILE A 76 10.759 -7.468 -2.733 1.00 16.66 H new ATOM 0 HB ILE A 76 9.099 -5.392 -1.240 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.305 -5.105 -4.019 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.719 -5.820 -3.811 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.099 -3.951 -1.563 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.496 -5.396 -0.603 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.955 -5.315 -2.321 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.533 -3.374 -4.201 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.952 -3.790 -2.571 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.563 -3.064 -2.783 1.00 50.00 H new ATOM 816 N ALA A 77 9.396 -7.869 0.242 1.00 50.00 N ATOM 817 CA ALA A 77 9.642 -8.363 1.596 1.00 50.00 C ATOM 818 C ALA A 77 9.934 -9.861 1.577 1.00 50.00 C ATOM 819 O ALA A 77 10.627 -10.378 2.454 1.00 50.00 O ATOM 820 CB ALA A 77 8.420 -8.098 2.480 1.00 50.00 C ATOM 0 H ALA A 77 8.418 -7.665 0.038 1.00 50.00 H new ATOM 0 HA ALA A 77 10.508 -7.837 1.999 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.612 -8.469 3.487 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.225 -7.026 2.519 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.552 -8.610 2.064 1.00 50.00 H new ATOM 826 N ASN A 78 9.395 -10.552 0.578 1.00 50.00 N ATOM 827 CA ASN A 78 9.598 -11.993 0.458 1.00 50.00 C ATOM 828 C ASN A 78 10.973 -12.302 -0.129 1.00 50.00 C ATOM 829 O ASN A 78 11.547 -13.358 0.141 1.00 50.00 O ATOM 830 CB ASN A 78 8.519 -12.601 -0.445 1.00 50.00 C ATOM 831 CG ASN A 78 7.131 -12.363 0.145 1.00 50.00 C ATOM 832 OD1 ASN A 78 6.211 -11.972 -0.574 1.00 50.00 O ATOM 833 ND2 ASN A 78 6.921 -12.583 1.414 1.00 50.00 N ATOM 0 H ASN A 78 8.818 -10.142 -0.156 1.00 50.00 H new ATOM 0 HA ASN A 78 9.533 -12.427 1.456 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.578 -12.160 -1.440 1.00 50.00 H new ATOM 0 HB3 ASN A 78 8.693 -13.671 -0.560 1.00 50.00 H new ATOM 0 HD21 ASN A 78 5.994 -12.431 1.811 1.00 50.00 H new ATOM 0 HD22 ASN A 78 7.684 -12.907 2.009 1.00 50.00 H new ATOM 840 N GLN A 79 11.487 -11.387 -0.948 1.00 25.00 N ATOM 841 CA GLN A 79 12.785 -11.584 -1.588 1.00 25.00 C ATOM 842 C GLN A 79 13.942 -11.325 -0.623 1.00 25.00 C ATOM 843 O GLN A 79 14.290 -10.176 -0.344 1.00 25.00 O ATOM 844 CB GLN A 79 12.907 -10.663 -2.804 1.00 25.00 C ATOM 845 CG GLN A 79 12.001 -11.181 -3.925 1.00 25.00 C ATOM 846 CD GLN A 79 12.126 -10.296 -5.162 1.00 50.00 C ATOM 847 OE1 GLN A 79 12.636 -9.177 -5.081 1.00 50.00 O ATOM 848 NE2 GLN A 79 11.685 -10.734 -6.309 1.00 50.00 N ATOM 0 H GLN A 79 11.028 -10.507 -1.183 1.00 25.00 H new ATOM 0 HA GLN A 79 12.845 -12.626 -1.904 1.00 25.00 H new ATOM 0 HB2 GLN A 79 12.625 -9.646 -2.534 1.00 25.00 H new ATOM 0 HB3 GLN A 79 13.942 -10.627 -3.145 1.00 25.00 H new ATOM 0 HG2 GLN A 79 12.272 -12.207 -4.175 1.00 25.00 H new ATOM 0 HG3 GLN A 79 10.965 -11.198 -3.586 1.00 25.00 H new ATOM 0 HE21 GLN A 79 11.263 -11.661 -6.373 1.00 50.00 H new ATOM 0 HE22 GLN A 79 11.762 -10.150 -7.142 1.00 50.00 H new ATOM 857 N ARG A 80 14.543 -12.415 -0.140 1.00 25.00 N ATOM 858 CA ARG A 80 15.685 -12.341 0.776 1.00 25.00 C ATOM 859 C ARG A 80 15.422 -11.399 1.952 1.00 25.00 C ATOM 860 O ARG A 80 16.362 -10.951 2.610 1.00 25.00 O ATOM 861 CB ARG A 80 16.931 -11.870 0.015 1.00 50.00 C ATOM 862 CG ARG A 80 17.194 -12.796 -1.178 1.00 50.00 C ATOM 863 CD ARG A 80 17.593 -14.185 -0.673 1.00 50.00 C ATOM 864 NE ARG A 80 18.216 -14.954 -1.746 1.00 50.00 N ATOM 865 CZ ARG A 80 18.841 -16.105 -1.499 1.00 50.00 C ATOM 866 NH1 ARG A 80 18.897 -16.573 -0.281 1.00 50.00 N ATOM 867 NH2 ARG A 80 19.393 -16.768 -2.478 1.00 50.00 N ATOM 0 H ARG A 80 14.255 -13.366 -0.370 1.00 25.00 H new ATOM 0 HA ARG A 80 15.844 -13.341 1.180 1.00 25.00 H new ATOM 0 HB2 ARG A 80 16.791 -10.846 -0.332 1.00 50.00 H new ATOM 0 HB3 ARG A 80 17.794 -11.866 0.680 1.00 50.00 H new ATOM 0 HG2 ARG A 80 16.302 -12.867 -1.800 1.00 50.00 H new ATOM 0 HG3 ARG A 80 17.986 -12.384 -1.803 1.00 50.00 H new ATOM 0 HD2 ARG A 80 18.284 -14.090 0.165 1.00 50.00 H new ATOM 0 HD3 ARG A 80 16.713 -14.711 -0.302 1.00 50.00 H new ATOM 0 HE ARG A 80 18.172 -14.604 -2.703 1.00 50.00 H new ATOM 0 HH11 ARG A 80 18.462 -16.057 0.484 1.00 50.00 H new ATOM 0 HH12 ARG A 80 19.376 -17.454 -0.095 1.00 50.00 H new ATOM 0 HH21 ARG A 80 19.346 -16.405 -3.430 1.00 50.00 H new ATOM 0 HH22 ARG A 80 19.872 -17.649 -2.291 1.00 50.00 H new ATOM 881 N SER A 81 14.149 -11.106 2.216 1.00 25.00 N ATOM 882 CA SER A 81 13.794 -10.215 3.322 1.00 25.00 C ATOM 883 C SER A 81 14.643 -8.947 3.278 1.00 25.00 C ATOM 884 O SER A 81 15.012 -8.396 4.317 1.00 25.00 O ATOM 885 CB SER A 81 14.009 -10.936 4.657 1.00 50.00 C ATOM 886 OG SER A 81 13.317 -10.239 5.685 1.00 50.00 O ATOM 0 H SER A 81 13.355 -11.467 1.687 1.00 25.00 H new ATOM 0 HA SER A 81 12.744 -9.937 3.225 1.00 25.00 H new ATOM 0 HB2 SER A 81 13.648 -11.962 4.591 1.00 50.00 H new ATOM 0 HB3 SER A 81 15.073 -10.987 4.889 1.00 50.00 H new ATOM 0 HG SER A 81 13.575 -9.294 5.670 1.00 50.00 H new ATOM 892 N LYS A 82 14.956 -8.497 2.064 1.00 50.00 N ATOM 893 CA LYS A 82 15.771 -7.300 1.877 1.00 50.00 C ATOM 894 C LYS A 82 17.119 -7.463 2.578 1.00 50.00 C ATOM 895 O LYS A 82 17.413 -6.774 3.556 1.00 50.00 O ATOM 896 CB LYS A 82 15.037 -6.068 2.422 1.00 50.00 C ATOM 897 CG LYS A 82 15.736 -4.793 1.938 1.00 50.00 C ATOM 898 CD LYS A 82 15.339 -4.506 0.487 1.00 50.00 C ATOM 899 CE LYS A 82 15.874 -3.134 0.071 1.00 50.00 C ATOM 900 NZ LYS A 82 15.569 -2.896 -1.369 1.00 50.00 N ATOM 0 H LYS A 82 14.658 -8.943 1.197 1.00 50.00 H new ATOM 0 HA LYS A 82 15.946 -7.160 0.810 1.00 50.00 H new ATOM 0 HB2 LYS A 82 13.999 -6.074 2.088 1.00 50.00 H new ATOM 0 HB3 LYS A 82 15.022 -6.094 3.512 1.00 50.00 H new ATOM 0 HG2 LYS A 82 15.460 -3.952 2.574 1.00 50.00 H new ATOM 0 HG3 LYS A 82 16.817 -4.908 2.013 1.00 50.00 H new ATOM 0 HD2 LYS A 82 15.739 -5.278 -0.170 1.00 50.00 H new ATOM 0 HD3 LYS A 82 14.254 -4.531 0.384 1.00 50.00 H new ATOM 0 HE2 LYS A 82 15.421 -2.354 0.683 1.00 50.00 H new ATOM 0 HE3 LYS A 82 16.950 -3.086 0.238 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 15.933 -1.963 -1.651 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 16.021 -3.633 -1.946 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 14.540 -2.925 -1.515 1.00 50.00 H new ATOM 914 N SER A 83 17.932 -8.384 2.067 1.00 50.00 N ATOM 915 CA SER A 83 19.249 -8.640 2.644 1.00 50.00 C ATOM 916 C SER A 83 20.098 -7.370 2.624 1.00 50.00 C ATOM 917 O SER A 83 20.164 -6.739 1.581 1.00 0.00 O ATOM 918 CB SER A 83 19.955 -9.747 1.857 1.00 50.00 C ATOM 919 OG SER A 83 21.277 -9.912 2.355 1.00 50.00 O ATOM 0 H SER A 83 17.704 -8.963 1.259 1.00 50.00 H new ATOM 0 HA SER A 83 19.120 -8.958 3.679 1.00 50.00 H new ATOM 0 HB2 SER A 83 19.402 -10.682 1.947 1.00 50.00 H new ATOM 0 HB3 SER A 83 19.983 -9.494 0.797 1.00 50.00 H new ATOM 0 HG SER A 83 21.729 -10.622 1.853 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.030 -3.869 9.479 1.00 0.00 N ATOM 927 CA ALA P 1 0.363 -2.719 8.614 1.00 0.00 C ATOM 928 C ALA P 1 -0.411 -1.472 9.034 1.00 0.00 C ATOM 929 O ALA P 1 -1.628 -1.522 9.214 1.00 0.00 O ATOM 930 CB ALA P 1 0.051 -3.058 7.153 1.00 0.00 C ATOM 0 H1 ALA P 1 0.742 -4.565 9.503 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.220 -3.529 10.443 1.00 0.00 H new ATOM 0 H3 ALA P 1 -0.887 -4.316 9.094 1.00 0.00 H new ATOM 0 HA ALA P 1 1.430 -2.527 8.722 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.336 -2.221 6.516 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.611 -3.946 6.858 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.016 -3.249 7.044 1.00 0.00 H new ATOM 938 N ARG P 2 0.299 -0.349 9.170 1.00 0.00 N ATOM 939 CA ARG P 2 -0.344 0.912 9.545 1.00 0.00 C ATOM 940 C ARG P 2 -1.322 1.302 8.445 1.00 0.00 C ATOM 941 O ARG P 2 -0.912 1.554 7.313 1.00 0.00 O ATOM 942 CB ARG P 2 0.699 2.029 9.726 1.00 0.00 C ATOM 943 CG ARG P 2 2.080 1.437 10.053 1.00 0.00 C ATOM 944 CD ARG P 2 2.908 1.314 8.768 1.00 0.00 C ATOM 945 NE ARG P 2 4.273 0.888 9.076 1.00 0.00 N ATOM 946 CZ ARG P 2 5.294 1.747 9.077 1.00 0.00 C ATOM 947 NH1 ARG P 2 5.097 3.014 8.823 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.499 1.321 9.339 1.00 0.00 N ATOM 0 H ARG P 2 1.307 -0.287 9.028 1.00 0.00 H new ATOM 0 HA ARG P 2 -0.866 0.779 10.492 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.760 2.627 8.816 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.386 2.699 10.527 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.598 2.073 10.771 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.966 0.458 10.518 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.440 0.596 8.094 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.928 2.272 8.249 1.00 0.00 H new ATOM 0 HE ARG P 2 4.449 -0.092 9.296 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.156 3.354 8.622 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.884 3.663 8.826 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.658 0.334 9.542 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.282 1.975 9.341 1.00 0.00 H new ATOM 962 N THR P 3 -2.618 1.313 8.753 1.00 0.00 N ATOM 963 CA THR P 3 -3.608 1.632 7.728 1.00 0.00 C ATOM 964 C THR P 3 -4.503 2.808 8.095 1.00 0.00 C ATOM 965 O THR P 3 -4.750 3.098 9.266 1.00 0.00 O ATOM 966 CB THR P 3 -4.495 0.409 7.459 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.351 0.192 8.573 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.628 -0.832 7.232 1.00 0.00 C ATOM 0 H THR P 3 -2.999 1.111 9.677 1.00 0.00 H new ATOM 0 HA THR P 3 -3.043 1.913 6.839 1.00 0.00 H new ATOM 0 HB THR P 3 -5.092 0.592 6.566 1.00 0.00 H new ATOM 0 HG1 THR P 3 -5.679 -0.731 8.559 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.268 -1.693 7.042 1.00 0.00 H new ATOM 0 HG22 THR P 3 -2.976 -0.668 6.374 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.021 -1.019 8.118 1.00 0.00 H new HETATM 976 N M3L P 4 -5.016 3.438 7.045 1.00 0.00 N HETATM 977 CA M3L P 4 -5.938 4.556 7.162 1.00 0.00 C HETATM 978 CB M3L P 4 -5.194 5.900 6.967 1.00 0.00 C HETATM 979 CG M3L P 4 -5.621 6.596 5.661 1.00 0.00 C HETATM 980 CD M3L P 4 -5.268 8.095 5.694 1.00 0.00 C HETATM 981 CE M3L P 4 -3.816 8.322 6.161 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.897 8.489 4.986 1.00 0.00 N HETATM 983 C M3L P 4 -7.024 4.337 6.112 1.00 0.00 C HETATM 984 O M3L P 4 -6.762 4.410 4.910 1.00 0.00 O HETATM 985 CM1 M3L P 4 -3.294 9.689 4.179 1.00 0.00 C HETATM 986 CM2 M3L P 4 -2.950 7.268 4.127 1.00 0.00 C HETATM 987 CM3 M3L P 4 -1.502 8.679 5.486 1.00 0.00 C HETATM 0 HM33 M3L P 4 -1.459 9.567 6.116 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -1.202 7.807 6.067 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -0.826 8.801 4.640 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -2.638 6.400 4.708 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -3.969 7.118 3.770 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -2.282 7.393 3.275 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -4.314 9.562 3.817 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -3.239 10.581 4.803 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -2.618 9.797 3.331 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -5.127 6.121 4.813 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -6.694 6.475 5.514 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.768 9.207 6.795 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -3.488 7.478 6.767 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.404 8.524 4.701 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.953 8.617 6.363 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.397 6.556 7.814 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -4.119 5.723 6.952 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.385 4.605 8.155 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.226 4.001 6.564 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.313 3.713 5.636 1.00 0.00 C ATOM 1009 C GLN P 5 -10.525 4.605 5.874 1.00 0.00 C ATOM 1010 O GLN P 5 -10.714 5.147 6.962 1.00 0.00 O ATOM 1011 CB GLN P 5 -9.725 2.241 5.766 1.00 0.00 C ATOM 1012 CG GLN P 5 -10.062 1.923 7.227 1.00 0.00 C ATOM 1013 CD GLN P 5 -10.335 0.429 7.388 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -11.454 -0.027 7.159 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -9.371 -0.364 7.772 1.00 0.00 N ATOM 0 H GLN P 5 -8.471 3.922 7.551 1.00 0.00 H new ATOM 0 HA GLN P 5 -8.948 3.916 4.629 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -10.588 2.038 5.132 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -8.917 1.596 5.421 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -9.236 2.222 7.872 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -10.935 2.496 7.540 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -8.443 0.016 7.962 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -9.546 -1.363 7.882 1.00 0.00 H new ATOM 1024 N THR P 6 -11.345 4.735 4.832 1.00 0.00 N ATOM 1025 CA THR P 6 -12.553 5.545 4.899 1.00 0.00 C ATOM 1026 C THR P 6 -13.579 5.036 3.886 1.00 0.00 C ATOM 1027 O THR P 6 -13.667 5.543 2.766 1.00 0.00 O ATOM 1028 CB THR P 6 -12.223 7.015 4.613 1.00 0.00 C ATOM 1029 OG1 THR P 6 -11.201 7.454 5.499 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.474 7.876 4.811 1.00 0.00 C ATOM 0 H THR P 6 -11.191 4.286 3.929 1.00 0.00 H new ATOM 0 HA THR P 6 -12.972 5.467 5.902 1.00 0.00 H new ATOM 0 HB THR P 6 -11.879 7.111 3.583 1.00 0.00 H new ATOM 0 HG1 THR P 6 -10.989 8.393 5.315 1.00 0.00 H new ATOM 0 HG21 THR P 6 -13.234 8.919 4.607 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.256 7.543 4.129 1.00 0.00 H new ATOM 0 HG23 THR P 6 -13.824 7.779 5.839 1.00 0.00 H new ATOM 1038 N ALA P 7 -14.349 4.028 4.294 1.00 0.00 N ATOM 1039 CA ALA P 7 -15.378 3.439 3.434 1.00 0.00 C ATOM 1040 C ALA P 7 -14.761 2.605 2.311 1.00 0.00 C ATOM 1041 O ALA P 7 -13.701 2.940 1.778 1.00 0.00 O ATOM 1042 CB ALA P 7 -16.262 4.537 2.832 1.00 0.00 C ATOM 0 H ALA P 7 -14.280 3.600 5.217 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.986 2.781 4.055 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -17.022 4.084 2.195 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -16.746 5.095 3.634 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -15.648 5.214 2.238 1.00 0.00 H new ATOM 1048 N ARG P 8 -15.446 1.516 1.958 1.00 0.00 N ATOM 1049 CA ARG P 8 -14.988 0.621 0.897 1.00 0.00 C ATOM 1050 C ARG P 8 -16.157 0.245 -0.011 1.00 0.00 C ATOM 1051 O ARG P 8 -17.318 0.372 0.380 1.00 0.00 O ATOM 1052 CB ARG P 8 -14.384 -0.649 1.513 1.00 0.00 C ATOM 1053 CG ARG P 8 -13.566 -1.408 0.460 1.00 0.00 C ATOM 1054 CD ARG P 8 -12.191 -0.756 0.317 1.00 0.00 C ATOM 1055 NE ARG P 8 -11.459 -1.349 -0.801 1.00 0.00 N ATOM 1056 CZ ARG P 8 -11.511 -0.825 -2.026 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -12.242 0.232 -2.260 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -10.833 -1.372 -2.996 1.00 0.00 N ATOM 0 H ARG P 8 -16.323 1.233 2.394 1.00 0.00 H new ATOM 0 HA ARG P 8 -14.228 1.132 0.306 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -13.748 -0.386 2.358 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -15.178 -1.289 1.898 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -13.457 -2.452 0.752 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -14.087 -1.398 -0.498 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -12.305 0.316 0.157 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -11.624 -0.883 1.239 1.00 0.00 H new ATOM 0 HE ARG P 8 -10.895 -2.184 -0.640 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -12.776 0.660 -1.504 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -12.279 0.629 -3.199 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -10.264 -2.199 -2.817 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -10.872 -0.973 -3.934 1.00 0.00 H new ATOM 1072 N LYS P 9 -15.843 -0.219 -1.223 1.00 0.00 N ATOM 1073 CA LYS P 9 -16.875 -0.612 -2.182 1.00 0.00 C ATOM 1074 C LYS P 9 -17.967 -1.435 -1.499 1.00 0.00 C ATOM 1075 O LYS P 9 -17.634 -2.445 -0.901 1.00 0.00 O ATOM 1076 CB LYS P 9 -16.257 -1.441 -3.319 1.00 0.00 C ATOM 1077 CG LYS P 9 -15.104 -0.667 -3.969 1.00 0.00 C ATOM 1078 CD LYS P 9 -15.656 0.534 -4.745 1.00 0.00 C ATOM 1079 CE LYS P 9 -14.648 0.969 -5.813 1.00 0.00 C ATOM 1080 NZ LYS P 9 -13.267 0.921 -5.252 1.00 0.00 N ATOM 0 H LYS P 9 -14.887 -0.331 -1.561 1.00 0.00 H new ATOM 0 HA LYS P 9 -17.317 0.297 -2.590 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -15.893 -2.392 -2.930 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -17.017 -1.672 -4.066 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -14.405 -0.327 -3.204 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -14.548 -1.321 -4.641 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -16.605 0.271 -5.213 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -15.855 1.360 -4.062 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -14.720 0.316 -6.682 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -14.878 1.979 -6.153 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -12.621 1.447 -5.874 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -13.262 1.350 -4.305 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -12.954 -0.068 -5.185 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.341 -1.046 -0.315 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -1.761 2.956 -6.169 1.00 12.50 ZN