#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mjg s GLY 3 N 0.00 -0.32 0.20 -3.96 0.00 -1.26 -5.19 107.32 96.79 3mjg s GLY 3 Ca 0.00 0.48 -0.20 0.00 0.00 0.00 0.00 44.72 45.00 3mjg s GLY 3 CO 0.00 1.79 0.58 -1.35 0.00 0.00 0.00 173.10 174.12 3mjg s SER 4 N -3.23 -0.36 0.15 1.64 1.04 -1.26 -5.12 113.70 106.56 3mjg s SER 4 Ca 0.19 -0.35 -0.31 0.00 0.48 0.00 0.00 55.95 55.96 3mjg s SER 4 Cb 0.03 0.61 -0.10 0.00 0.10 0.00 0.00 66.02 66.66 3mjg s SER 4 CO -0.03 -1.08 1.62 -0.22 0.98 0.00 0.00 173.24 174.52 3mjg s LEU 5 N -2.84 4.37 0.29 2.42 2.96 -1.26 -4.89 118.68 119.72 3mjg s LEU 5 Ca 0.07 2.63 -0.30 0.00 -0.22 0.00 0.00 54.13 56.31 3mjg s LEU 5 Cb -0.02 -3.59 -0.12 0.00 0.50 0.00 0.00 46.19 42.97 3mjg s LEU 5 CO -0.05 -0.87 1.58 1.07 -1.32 0.00 0.00 176.35 176.77 3mjg n THR 6 N 4.18 0.98 -3.90 3.68 5.66 -1.26 -4.99 114.28 118.64 3mjg n THR 6 Ca 0.15 -0.24 -0.30 0.00 -3.05 0.00 0.00 64.05 60.60 3mjg n THR 6 Cb 0.38 -1.92 -0.15 0.00 -1.55 0.00 0.00 70.33 67.09 3mjg n THR 6 CO 0.00 0.00 0.00 -0.63 -3.05 0.00 0.00 175.07 171.39 3mjg s ILE 7 N 0.03 1.44 0.30 1.09 1.01 -1.26 -5.10 121.20 118.71 3mjg s ILE 7 Ca 0.65 -1.33 -0.30 0.00 0.00 0.00 0.00 60.65 59.68 3mjg s ILE 7 Cb -0.51 -1.82 -0.12 0.00 0.01 0.00 0.00 42.46 40.01 3mjg s ILE 7 CO 0.48 -0.25 1.41 0.00 0.00 0.00 0.00 174.94 176.58 3mjg n ALA 8 N 4.68 1.58 -3.61 9.38 0.00 -1.26 -4.96 120.51 126.31 3mjg n ALA 8 Ca -0.08 0.38 -0.36 0.00 0.00 0.00 0.00 53.44 53.37 3mjg n ALA 8 Cb 0.44 -2.32 -0.12 0.00 0.00 0.00 0.00 19.45 17.45 3mjg n ALA 8 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 3mjg s GLU 9 N -1.05 2.28 0.12 0.00 2.12 -1.26 -5.07 118.70 115.83 3mjg s GLU 9 Ca 0.62 -1.52 -0.30 0.00 0.36 0.00 0.00 54.97 54.12 3mjg s GLU 9 Cb -0.58 -3.46 -0.07 0.00 0.26 0.00 0.00 34.13 30.29 3mjg s GLU 9 CO 0.55 -0.86 1.23 -1.25 -0.54 0.00 0.00 175.26 174.38 3mjg s PRO 10 N 1.24 4.44 0.41 4.30 0.04 -1.26 -4.96 135.00 139.21 3mjg s PRO 10 Ca 0.02 1.86 -0.27 0.00 0.04 0.00 0.00 61.00 62.65 3mjg s PRO 10 Cb -0.21 -3.29 -0.10 0.00 0.04 0.00 0.00 34.50 30.94 3mjg s PRO 10 CO -0.02 -0.22 1.45 0.00 0.04 0.00 0.00 177.00 178.25 3mjg s ALA 11 N 0.63 3.41 -0.11 8.56 0.00 -1.26 -5.00 121.76 128.00 3mjg s ALA 11 Ca 0.57 1.50 -0.00 0.00 0.00 0.00 0.00 51.96 54.03 3mjg s ALA 11 Cb -0.32 -3.59 -0.02 0.00 0.00 0.00 0.00 23.12 19.19 3mjg s ALA 11 CO 0.32 -1.09 -0.10 -1.64 0.00 0.00 0.00 175.76 173.25 3mjg s MET 12 N -2.25 3.16 0.31 0.00 -1.94 -1.26 -5.09 119.30 112.24 3mjg s MET 12 Ca 0.56 -0.61 -0.29 0.00 -1.71 0.00 0.00 55.69 53.64 3mjg s MET 12 Cb -0.45 -2.65 -0.11 0.00 2.01 0.00 0.00 34.83 33.64 3mjg s MET 12 CO 0.59 0.39 1.47 -1.50 -0.01 0.00 0.00 175.02 175.97 3mjg s ILE 13 N -0.10 2.32 -0.29 2.53 2.07 -1.26 -4.92 121.20 121.54 3mjg s ILE 13 Ca -0.00 0.29 -0.29 0.00 -1.41 0.00 0.00 60.65 59.24 3mjg s ILE 13 Cb -0.13 -3.19 -0.00 0.00 0.13 0.00 0.00 42.46 39.27 3mjg s ILE 13 CO 0.03 0.06 1.34 0.00 -1.91 0.00 0.00 174.94 174.46 3mjg s ALA 14 N -0.54 3.34 0.35 1.50 0.00 -1.26 -4.98 121.76 120.18 3mjg s ALA 14 Ca 0.57 0.14 -0.27 0.00 0.00 0.00 0.00 51.96 52.39 3mjg s ALA 14 Cb -0.45 -3.79 -0.09 0.00 0.00 0.00 0.00 23.12 18.79 3mjg s ALA 14 CO 0.52 -1.81 1.20 -1.21 0.00 0.00 0.00 175.76 174.46 3mjg s GLU 15 N 4.25 4.27 -0.29 0.00 0.41 -1.26 -2.15 118.70 123.93 3mjg s GLU 15 Ca 0.58 1.96 -0.28 0.00 -0.41 0.00 0.00 54.97 56.82 3mjg s GLU 15 Cb -0.17 -2.91 -0.04 0.00 -1.78 0.00 0.00 34.13 29.23 3mjg s GLU 15 CO 0.24 -0.17 2.03 0.00 -0.49 0.00 0.00 175.26 176.87 3mjg n LYS 17 N 8.63 0.86 -3.42 0.00 2.85 -0.42 -4.80 118.16 121.86 3mjg n LYS 17 Ca 0.27 -1.78 -0.37 0.00 -1.05 0.00 0.00 58.31 55.37 3mjg n LYS 17 Cb 0.46 2.30 -0.06 0.00 -0.65 0.00 0.00 35.03 37.08 3mjg n LYS 17 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 177.40 178.30 3mjg s THR 18 N -2.11 4.93 0.17 0.58 -4.23 -1.26 -0.24 115.64 113.47 3mjg s THR 18 Ca 0.18 0.89 0.02 0.00 -1.18 0.00 0.00 61.69 61.60 3mjg s THR 18 Cb -0.04 -3.76 -0.05 0.00 1.34 0.00 0.00 72.50 70.00 3mjg s THR 18 CO 0.08 0.47 -0.01 -0.13 -0.54 0.00 0.00 174.62 174.50 3mjg s ARG 19 N -1.35 1.10 -0.21 3.99 0.52 0.88 -4.91 118.95 118.96 3mjg s ARG 19 Ca 0.29 -1.52 -0.23 0.00 -0.52 0.00 0.00 55.73 53.74 3mjg s ARG 19 Cb -0.17 -0.30 -0.01 0.00 0.52 0.00 0.00 34.95 34.99 3mjg s ARG 19 CO 0.16 -0.11 0.75 0.95 0.02 0.00 0.00 175.30 177.07 3mjg s THR 20 N -3.63 4.92 0.54 0.02 -4.23 -1.26 -0.99 115.64 111.00 3mjg s THR 20 Ca 0.23 1.42 0.05 0.00 -1.18 0.00 0.00 61.69 62.21 3mjg s THR 20 Cb 0.06 -4.05 0.03 0.00 1.34 0.00 0.00 72.50 69.88 3mjg s THR 20 CO 0.03 0.01 0.34 -1.61 -0.54 0.00 0.00 174.62 172.85 3mjg s GLU 21 N 2.39 2.25 -0.10 3.99 2.02 0.12 -4.93 118.70 124.43 3mjg s GLU 21 Ca 0.33 -2.08 0.03 0.00 0.02 0.00 0.00 54.97 53.26 3mjg s GLU 21 Cb -0.16 -2.01 0.01 0.00 0.10 0.00 0.00 34.13 32.08 3mjg s GLU 21 CO 0.09 -0.57 -0.18 0.08 0.02 0.00 0.00 175.26 174.70 3mjg s VAL 22 N -2.79 1.67 -0.23 2.63 1.01 -1.26 -1.37 120.40 120.07 3mjg s VAL 22 Ca 0.29 -0.77 -0.08 0.00 0.00 0.00 0.00 61.98 61.43 3mjg s VAL 22 Cb -0.02 -1.49 -0.03 0.00 0.00 0.00 0.00 36.38 34.84 3mjg s VAL 22 CO 0.18 0.47 0.07 0.12 0.00 0.00 0.00 175.10 175.95 3mjg s PHE 23 N 0.72 3.14 -0.03 5.22 5.99 0.11 -4.92 117.98 128.21 3mjg s PHE 23 Ca -0.12 -0.21 -0.27 0.00 0.00 0.00 0.00 56.93 56.33 3mjg s PHE 23 Cb -0.16 -2.19 -0.03 0.00 0.00 0.00 0.00 43.02 40.64 3mjg s PHE 23 CO 0.02 -0.17 0.87 -2.00 -0.00 0.00 0.00 175.22 173.95 3mjg s GLU 24 N 1.19 4.50 -0.57 10.12 2.12 -1.26 -0.76 118.70 134.05 3mjg s GLU 24 Ca 0.05 1.21 -0.16 0.00 0.36 0.00 0.00 54.97 56.42 3mjg s GLU 24 Cb -0.14 -3.46 0.13 0.00 0.26 0.00 0.00 34.13 30.92 3mjg s GLU 24 CO 0.04 -0.02 0.56 0.42 -0.54 0.00 0.00 175.26 175.71 3mjg s ILE 25 N 0.98 5.15 0.48 -3.70 1.01 0.10 -4.95 121.20 120.28 3mjg s ILE 25 Ca 0.46 -1.46 -0.11 0.00 0.00 0.00 0.00 60.65 59.55 3mjg s ILE 25 Cb -0.20 -4.38 -0.06 0.00 0.01 0.00 0.00 42.46 37.84 3mjg s ILE 25 CO 0.24 -0.93 0.86 -0.94 0.00 0.00 0.00 174.94 174.17 3mjg s SER 26 N 3.53 6.43 0.26 3.58 1.04 -1.26 -4.78 113.70 122.51 3mjg s SER 26 Ca 0.05 1.22 -0.05 0.00 0.48 0.00 0.00 55.95 57.66 3mjg s SER 26 Cb -0.28 -2.37 0.31 0.00 0.10 0.00 0.00 66.02 63.79 3mjg s SER 26 CO 0.03 -0.57 1.93 0.03 0.98 0.00 0.00 173.24 175.64 3mjg h ARG 27 N 0.65 1.23 -0.70 4.02 3.08 -1.95 0.24 114.38 120.95 3mjg h ARG 27 Ca -0.46 -0.09 0.05 0.00 0.07 0.00 0.00 59.98 59.55 3mjg h ARG 27 Cb 1.19 -0.27 -0.04 0.00 0.08 0.00 0.00 29.97 30.93 3mjg h ARG 27 CO 0.62 0.83 0.46 -0.09 -1.07 0.00 0.00 179.97 180.73 3mjg h ARG 28 N 1.26 0.75 0.07 0.04 2.43 -1.93 0.17 114.38 117.17 3mjg h ARG 28 Ca 0.33 -0.05 -0.00 0.00 -0.81 0.00 0.00 59.98 59.46 3mjg h ARG 28 Cb -0.11 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.27 3mjg h ARG 28 CO -0.07 0.50 -0.03 1.25 -1.51 0.00 0.00 179.97 180.11 3mjg h LEU 29 N 0.77 -0.08 -0.53 3.80 7.12 -1.34 -3.11 115.31 121.95 3mjg h LEU 29 Ca 0.29 -0.23 -0.12 0.00 0.13 0.00 0.00 57.88 57.95 3mjg h LEU 29 Cb 0.18 0.02 -0.02 0.00 -0.53 0.00 0.00 40.66 40.31 3mjg h LEU 29 CO -0.09 0.19 -0.13 0.40 -0.13 0.00 0.00 178.44 178.68 3mjg h ILE 30 N -0.35 1.27 -0.63 4.05 5.03 -0.69 -3.43 117.51 122.76 3mjg h ILE 30 Ca -0.01 -1.29 0.11 0.00 -0.12 0.00 0.00 64.86 63.55 3mjg h ILE 30 Cb 0.31 1.01 -0.20 0.00 -3.03 0.00 0.00 36.82 34.91 3mjg h ILE 30 CO 0.02 0.45 -0.21 -0.62 -0.68 0.00 0.00 178.15 177.11 3mjg s ASP 31 N -6.65 -1.02 0.00 1.72 3.68 0.50 -5.01 116.67 109.88 3mjg s ASP 31 Ca -0.12 0.01 0.14 0.00 2.13 0.00 0.00 52.55 54.71 3mjg s ASP 31 Cb 0.13 1.58 0.78 0.00 -1.45 0.00 0.00 42.92 43.96 3mjg s ASP 31 CO 0.86 -0.17 1.51 -2.11 0.13 0.00 0.00 175.17 175.39 3mjg n ARG 32 N 5.06 1.08 0.14 4.34 1.85 -1.18 -3.68 116.66 124.27 3mjg n ARG 32 Ca 0.07 -0.12 0.12 0.00 -1.00 0.00 0.00 57.85 56.93 3mjg n ARG 32 Cb 0.57 -1.22 0.17 0.00 -1.05 0.00 0.00 32.46 30.92 3mjg n ARG 32 CO 0.00 0.00 0.00 1.79 -0.01 0.00 0.00 177.63 179.41 3mjg h THR 33 N 0.22 0.00 -3.35 8.89 1.35 -1.93 -3.48 112.91 114.61 3mjg h THR 33 Ca 0.00 -0.82 -0.16 0.00 -0.55 0.00 0.00 66.41 64.88 3mjg h THR 33 Cb 0.05 1.62 -0.04 0.00 -1.73 0.00 0.00 68.15 68.06 3mjg h THR 33 CO 0.00 0.00 -0.02 -3.20 -0.25 0.00 0.00 175.52 172.05 3mjg n ASN 34 N -2.67 -1.28 -2.62 5.36 2.85 -1.24 -5.08 115.26 110.58 3mjg n ASN 34 Ca 0.03 -2.42 0.00 0.00 -0.11 0.00 0.00 54.58 52.08 3mjg n ASN 34 Cb 0.50 2.29 0.05 0.00 1.24 0.00 0.00 39.78 43.86 3mjg n ASN 34 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 3mjg n ALA 35 N -1.16 2.59 -1.06 5.20 0.00 -1.26 -4.88 120.51 119.94 3mjg n ALA 35 Ca -0.11 -2.53 -0.00 0.00 0.00 0.00 0.00 53.44 50.80 3mjg n ALA 35 Cb 0.46 -0.85 0.30 0.00 0.00 0.00 0.00 19.45 19.36 3mjg n ALA 35 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 3mjg n ASN 36 N -0.52 4.50 -4.09 0.00 2.04 -1.26 -4.98 115.26 110.95 3mjg n ASN 36 Ca 0.04 -3.20 -0.10 0.00 -0.44 0.00 0.00 54.58 50.88 3mjg n ASN 36 Cb 0.85 -0.68 -0.08 0.00 -2.53 0.00 0.00 39.78 37.34 3mjg n ASN 36 CO 0.00 0.00 0.00 0.72 -0.44 0.00 0.00 177.26 177.54 3mjg s PHE 37 N -2.96 0.74 0.30 -2.53 -0.71 -1.26 -4.02 117.98 107.53 3mjg s PHE 37 Ca 0.51 -1.06 0.10 0.00 -1.04 0.00 0.00 56.93 55.45 3mjg s PHE 37 Cb 0.41 -0.27 -0.05 0.00 -1.21 0.00 0.00 43.02 41.90 3mjg s PHE 37 CO 0.11 -0.70 -0.08 -0.51 -1.34 0.00 0.00 175.22 172.71 3mjg s LEU 38 N -3.05 2.87 -0.11 -1.99 1.43 0.53 -4.88 118.68 113.48 3mjg s LEU 38 Ca 0.26 -0.94 0.03 0.00 -1.03 0.00 0.00 54.13 52.46 3mjg s LEU 38 Cb 0.05 -1.32 -0.00 0.00 0.03 0.00 0.00 46.19 44.94 3mjg s LEU 38 CO 0.06 -0.07 -0.22 -0.69 0.23 0.00 0.00 176.35 175.66 3mjg s VAL 39 N -2.47 2.26 -0.06 -1.59 1.01 -1.26 -0.64 120.40 117.65 3mjg s VAL 39 Ca 0.32 -0.95 0.02 0.00 0.00 0.00 0.00 61.98 61.37 3mjg s VAL 39 Cb -0.03 -1.88 0.02 0.00 0.00 0.00 0.00 36.38 34.48 3mjg s VAL 39 CO 0.18 0.55 -0.08 0.86 0.00 0.00 0.00 175.10 176.61 3mjg s TRP 40 N 0.33 1.08 0.69 5.22 -0.11 -0.80 -3.70 118.94 121.65 3mjg s TRP 40 Ca -0.17 -0.36 -0.10 0.00 1.22 0.00 0.00 56.10 56.69 3mjg s TRP 40 Cb -0.17 -0.86 0.03 0.00 -1.50 0.00 0.00 33.47 30.97 3mjg s TRP 40 CO 0.08 -0.24 1.05 -1.25 -4.62 0.00 0.00 176.95 171.98 3mjg s PRO 41 N 0.83 2.69 0.44 5.86 0.04 -1.26 -1.27 135.00 142.33 3mjg s PRO 41 Ca -0.12 0.23 0.22 0.00 0.04 0.00 0.00 61.00 61.37 3mjg s PRO 41 Cb -0.15 -2.09 1.00 0.00 0.04 0.00 0.00 34.50 33.30 3mjg s PRO 41 CO 0.01 -1.04 1.88 -1.35 0.04 0.00 0.00 177.00 176.54 3mjg h PRO 42 N -0.58 0.00 -3.46 0.56 0.11 -1.86 -3.43 132.00 123.33 3mjg h PRO 42 Ca -0.45 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.60 3mjg h PRO 42 Cb 1.27 0.00 -0.13 0.00 0.11 0.00 0.00 31.00 32.25 3mjg h PRO 42 CO 0.63 0.25 -0.11 0.00 -0.21 0.00 0.00 178.00 178.56 3mjg s VAL 44 N -3.82 0.13 0.09 0.00 -7.23 0.06 -4.93 120.40 104.71 3mjg s VAL 44 Ca 0.04 -1.11 -0.27 0.00 -1.81 0.00 0.00 61.98 58.84 3mjg s VAL 44 Cb 0.02 -1.32 -0.06 0.00 0.56 0.00 0.00 36.38 35.58 3mjg s VAL 44 CO -0.11 -0.61 0.83 -1.61 -0.31 0.00 0.00 175.10 173.30 3mjg s GLU 45 N -3.85 4.59 -0.01 4.82 2.02 -1.26 0.05 118.70 125.04 3mjg s GLU 45 Ca 0.05 1.22 0.02 0.00 0.02 0.00 0.00 54.97 56.27 3mjg s GLU 45 Cb 0.04 -3.35 0.00 0.00 0.10 0.00 0.00 34.13 30.93 3mjg s GLU 45 CO -0.11 0.32 -0.06 0.14 0.02 0.00 0.00 175.26 175.57 3mjg s VAL 46 N -0.27 0.49 0.01 2.63 -7.23 -0.47 -4.90 120.40 110.66 3mjg s VAL 46 Ca 0.41 -0.22 -0.30 0.00 -1.81 0.00 0.00 61.98 60.05 3mjg s VAL 46 Cb -0.22 -0.44 -0.03 0.00 0.56 0.00 0.00 36.38 36.25 3mjg s VAL 46 CO 0.26 0.16 1.01 -1.10 -0.31 0.00 0.00 175.10 175.12 3mjg s GLN 47 N 0.13 4.54 0.06 4.82 -1.52 -1.26 -0.70 119.66 125.72 3mjg s GLN 47 Ca -0.01 1.47 0.01 0.00 -1.95 0.00 0.00 55.36 54.88 3mjg s GLN 47 Cb -0.06 -3.44 -0.03 0.00 -0.22 0.00 0.00 33.01 29.26 3mjg s GLN 47 CO -0.00 -0.08 -0.06 1.03 -0.25 0.00 0.00 175.29 175.93 3mjg s ARG 48 N 1.02 0.61 0.10 2.91 3.00 -0.16 -0.12 118.95 126.31 3mjg s ARG 48 Ca 0.53 -0.99 -0.27 0.00 0.00 0.00 0.00 55.73 55.00 3mjg s ARG 48 Cb -0.22 -0.15 -0.06 0.00 0.00 0.00 0.00 34.95 34.51 3mjg s ARG 48 CO 0.28 -0.00 0.84 0.00 0.00 0.00 0.00 175.30 176.42 3mjg s SER 50 N -0.33 0.05 0.00 0.00 1.04 0.66 -4.93 113.70 110.20 3mjg s SER 50 Ca 0.41 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.85 3mjg s SER 50 Cb -0.22 0.67 0.00 0.00 0.10 0.00 0.00 66.02 66.57 3mjg s SER 50 CO 0.26 -1.30 0.00 0.61 0.98 0.00 0.00 173.24 173.79 3mjg n GLY 51 N -0.45 2.12 3.62 7.32 0.00 -1.26 -1.30 105.19 115.24 3mjg n GLY 51 Ca -0.03 -2.09 -0.26 0.00 0.00 0.00 0.00 46.02 43.64 3mjg n GLY 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3mjg n ASN 54 N -0.36 0.00 -3.89 0.00 0.23 -1.26 -4.64 115.26 105.35 3mjg n ASN 54 Ca -0.05 0.33 -0.11 0.00 -0.53 0.00 0.00 54.58 54.22 3mjg n ASN 54 Cb 0.53 -0.33 -0.10 0.00 -2.08 0.00 0.00 39.78 37.80 3mjg n ASN 54 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 3mjg s ASN 55 N -2.62 0.06 0.52 0.53 3.84 -1.26 -5.05 114.94 110.94 3mjg s ASN 55 Ca 0.00 -0.25 0.19 0.00 0.21 0.00 0.00 52.86 53.01 3mjg s ASN 55 Cb 0.00 0.19 1.32 0.00 -0.55 0.00 0.00 41.25 42.21 3mjg s ASN 55 CO 0.00 -0.36 2.13 0.08 -2.79 0.00 0.00 177.10 176.16 3mjg h ARG 56 N 4.32 0.00 -0.77 0.43 -0.00 -2.04 -1.35 114.38 114.97 3mjg h ARG 56 Ca -0.31 0.00 -0.13 0.00 -0.00 0.00 0.00 59.98 59.54 3mjg h ARG 56 Cb 1.20 0.00 -0.08 0.00 -0.00 0.00 0.00 29.97 31.09 3mjg h ARG 56 CO 0.41 0.05 0.16 0.27 -0.00 0.00 0.00 179.97 180.86 3mjg n ASN 57 N -4.32 4.40 -4.05 0.08 2.04 -1.26 -4.76 115.26 107.40 3mjg n ASN 57 Ca -0.03 -2.91 -0.25 0.00 -0.44 0.00 0.00 54.58 50.95 3mjg n ASN 57 Cb 0.13 -0.69 -0.16 0.00 -2.53 0.00 0.00 39.78 36.53 3mjg n ASN 57 CO 0.00 0.00 0.00 -0.69 -0.44 0.00 0.00 177.26 176.13 3mjg s VAL 58 N -2.47 1.20 0.11 3.53 1.01 -0.51 0.60 120.40 123.88 3mjg s VAL 58 Ca 0.44 -0.53 0.09 0.00 0.00 0.00 0.00 61.98 61.98 3mjg s VAL 58 Cb 0.35 -1.09 -0.04 0.00 0.00 0.00 0.00 36.38 35.60 3mjg s VAL 58 CO 0.11 0.37 -0.23 -1.10 0.00 0.00 0.00 175.10 174.25 3mjg s GLN 59 N 0.56 1.23 -0.13 2.72 -0.21 0.94 -4.51 119.66 120.24 3mjg s GLN 59 Ca -0.13 -1.23 -0.26 0.00 0.02 0.00 0.00 55.36 53.76 3mjg s GLN 59 Cb -0.15 -1.58 -0.02 0.00 1.00 0.00 0.00 33.01 32.26 3mjg s GLN 59 CO 0.04 0.37 0.83 0.00 -2.12 0.00 0.00 175.29 174.41 3mjg s ARG 61 N 1.82 0.32 0.42 0.00 0.52 -0.18 -4.96 118.95 116.90 3mjg s ARG 61 Ca 0.40 -0.20 -0.25 0.00 -0.52 0.00 0.00 55.73 55.15 3mjg s ARG 61 Cb -0.17 0.14 -0.08 0.00 0.52 0.00 0.00 34.95 35.35 3mjg s ARG 61 CO 0.15 -0.07 1.32 -1.25 0.02 0.00 0.00 175.30 175.47 3mjg s PRO 62 N -0.81 3.86 -0.00 3.54 0.04 -1.26 -1.26 135.00 139.10 3mjg s PRO 62 Ca -0.09 2.19 0.02 0.00 0.04 0.00 0.00 61.00 63.16 3mjg s PRO 62 Cb -0.05 -2.69 -0.03 0.00 0.04 0.00 0.00 34.50 31.76 3mjg s PRO 62 CO 0.01 -0.59 0.05 0.25 0.04 0.00 0.00 177.00 176.75 3mjg n THR 63 N -0.03 0.00 -3.87 1.26 -2.24 0.22 -4.87 114.28 104.75 3mjg n THR 63 Ca 0.04 -0.05 -0.26 0.00 -2.27 0.00 0.00 64.05 61.52 3mjg n THR 63 Cb 0.44 0.43 -0.17 0.00 -2.10 0.00 0.00 70.33 68.93 3mjg n THR 63 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 3mjg s GLN 64 N -2.15 1.27 0.02 -0.78 -0.21 -1.21 -4.98 119.66 111.62 3mjg s GLN 64 Ca -0.01 -0.15 0.08 0.00 0.02 0.00 0.00 55.36 55.30 3mjg s GLN 64 Cb 0.01 -1.42 -0.02 0.00 1.00 0.00 0.00 33.01 32.58 3mjg s GLN 64 CO 0.09 -0.28 -0.24 0.14 -2.12 0.00 0.00 175.29 172.89 3mjg s VAL 65 N 1.78 1.90 -0.04 1.09 -7.23 -1.26 -0.99 120.40 115.65 3mjg s VAL 65 Ca 0.05 -1.20 0.03 0.00 -1.81 0.00 0.00 61.98 59.05 3mjg s VAL 65 Cb -0.12 -1.62 0.01 0.00 0.56 0.00 0.00 36.38 35.20 3mjg s VAL 65 CO -0.07 0.37 -0.12 -1.58 -0.31 0.00 0.00 175.10 173.39 3mjg s GLN 66 N -0.99 1.40 -0.35 4.82 0.74 -0.12 -4.96 119.66 120.20 3mjg s GLN 66 Ca 0.10 -0.41 -0.13 0.00 0.05 0.00 0.00 55.36 54.97 3mjg s GLN 66 Cb -0.09 -1.23 -0.01 0.00 1.10 0.00 0.00 33.01 32.79 3mjg s GLN 66 CO 0.01 0.11 0.24 -0.51 -0.55 0.00 0.00 175.29 174.60 3mjg s LEU 67 N 0.32 4.62 -0.26 3.68 1.43 -1.26 -0.71 118.68 126.50 3mjg s LEU 67 Ca -0.07 -0.57 -0.02 0.00 -1.03 0.00 0.00 54.13 52.44 3mjg s LEU 67 Cb -0.12 -2.12 0.03 0.00 0.03 0.00 0.00 46.19 44.01 3mjg s LEU 67 CO 0.02 -0.29 -0.04 -0.60 0.23 0.00 0.00 176.35 175.67 3mjg s ARG 68 N 1.69 2.73 0.25 1.70 3.52 0.19 -4.88 118.95 124.16 3mjg s ARG 68 Ca 0.05 -1.05 -0.18 0.00 -0.13 0.00 0.00 55.73 54.42 3mjg s ARG 68 Cb -0.18 -3.05 -0.08 0.00 -1.56 0.00 0.00 34.95 30.08 3mjg s ARG 68 CO 0.10 -0.46 0.73 -1.25 -0.81 0.00 0.00 175.30 173.61 3mjg s PRO 69 N 1.31 4.18 0.04 5.12 0.04 -1.26 0.29 135.00 144.72 3mjg s PRO 69 Ca -0.01 0.81 0.00 0.00 0.04 0.00 0.00 61.00 61.84 3mjg s PRO 69 Cb -0.17 -2.74 -0.03 0.00 0.04 0.00 0.00 34.50 31.60 3mjg s PRO 69 CO -0.03 0.32 -0.04 0.14 0.04 0.00 0.00 177.00 177.43 3mjg s VAL 70 N -1.67 0.25 -0.15 -0.36 -7.23 0.91 -4.90 120.40 107.26 3mjg s VAL 70 Ca 0.46 -1.31 -0.06 0.00 -1.81 0.00 0.00 61.98 59.26 3mjg s VAL 70 Cb -0.15 -0.84 -0.04 0.00 0.56 0.00 0.00 36.38 35.91 3mjg s VAL 70 CO 0.20 -0.68 0.06 0.00 -0.31 0.00 0.00 175.10 174.37 3mjg s GLN 71 N -2.48 3.63 0.20 4.82 -2.07 -1.26 -1.17 119.66 121.33 3mjg s GLN 71 Ca -0.05 -0.32 0.01 0.00 -1.82 0.00 0.00 55.36 53.18 3mjg s GLN 71 Cb -0.03 -3.10 0.01 0.00 -1.09 0.00 0.00 33.01 28.80 3mjg s GLN 71 CO -0.04 0.48 0.08 1.33 -1.32 0.00 0.00 175.29 175.82 3mjg n VAL 72 N 2.89 0.00 -4.59 3.63 0.24 0.39 -4.92 118.33 115.97 3mjg n VAL 72 Ca -0.18 -0.88 -0.21 0.00 -2.04 0.00 0.00 64.34 61.03 3mjg n VAL 72 Cb 0.53 -0.09 -0.15 0.00 -1.47 0.00 0.00 33.84 32.66 3mjg n VAL 72 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3mjg s ARG 73 N -2.79 1.05 -0.22 7.34 0.52 -0.40 -1.90 118.95 122.56 3mjg s ARG 73 Ca 0.06 -0.46 -0.15 0.00 -0.52 0.00 0.00 55.73 54.66 3mjg s ARG 73 Cb -0.01 -1.02 -0.04 0.00 0.52 0.00 0.00 34.95 34.41 3mjg s ARG 73 CO 0.04 0.28 0.36 0.15 0.02 0.00 0.00 175.30 176.14 3mjg s LYS 74 N -0.30 4.13 -0.29 3.54 1.02 0.15 -1.91 119.74 126.08 3mjg s LYS 74 Ca 0.05 0.10 -0.04 0.00 0.02 0.00 0.00 55.97 56.10 3mjg s LYS 74 Cb -0.05 -3.56 0.03 0.00 -0.52 0.00 0.00 37.83 33.74 3mjg s LYS 74 CO -0.00 -0.06 0.01 0.42 -0.92 0.00 0.00 175.35 174.80 3mjg s ILE 75 N 1.39 3.30 0.24 2.17 1.09 0.18 -0.85 121.20 128.72 3mjg s ILE 75 Ca 0.17 -1.07 -0.08 0.00 -1.10 0.00 0.00 60.65 58.56 3mjg s ILE 75 Cb -0.15 -2.78 -0.07 0.00 -1.06 0.00 0.00 42.46 38.41 3mjg s ILE 75 CO 0.08 0.02 0.55 -1.61 -0.10 0.00 0.00 174.94 173.88 3mjg s GLU 76 N 1.36 3.75 -0.17 2.79 2.02 -0.74 -0.35 118.70 127.37 3mjg s GLU 76 Ca -0.01 0.20 -0.00 0.00 0.02 0.00 0.00 54.97 55.18 3mjg s GLU 76 Cb -0.18 -2.65 -0.00 0.00 0.10 0.00 0.00 34.13 31.40 3mjg s GLU 76 CO -0.01 0.29 -0.14 0.42 0.02 0.00 0.00 175.26 175.84 3mjg s ILE 77 N -1.89 2.71 -0.13 -1.63 -1.09 -1.26 -1.68 121.20 116.24 3mjg s ILE 77 Ca 0.46 -0.74 0.02 0.00 -2.23 0.00 0.00 60.65 58.15 3mjg s ILE 77 Cb -0.11 -2.16 0.02 0.00 -1.58 0.00 0.00 42.46 38.62 3mjg s ILE 77 CO 0.24 0.50 -0.17 0.68 -1.23 0.00 0.00 174.94 174.96 3mjg s VAL 78 N 0.95 1.68 -0.88 2.92 -7.23 0.42 -4.71 120.40 113.54 3mjg s VAL 78 Ca -0.03 -0.74 -0.10 0.00 -1.81 0.00 0.00 61.98 59.30 3mjg s VAL 78 Cb -0.15 -1.53 0.10 0.00 0.56 0.00 0.00 36.38 35.36 3mjg s VAL 78 CO -0.02 0.48 0.28 -2.11 -0.31 0.00 0.00 175.10 173.42 3mjg n ARG 79 N 4.31 -2.14 -1.13 4.82 1.85 -1.26 0.34 116.66 123.46 3mjg n ARG 79 Ca -0.19 0.11 -0.04 0.00 -1.00 0.00 0.00 57.85 56.73 3mjg n ARG 79 Cb 0.51 -4.67 -0.02 0.00 -1.05 0.00 0.00 32.46 27.23 3mjg n ARG 79 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 3mjg n LYS 80 N -3.23 -0.35 -4.69 2.89 4.81 -1.26 -5.03 118.16 111.30 3mjg n LYS 80 Ca 0.04 0.61 -0.33 0.00 -0.87 0.00 0.00 58.31 57.76 3mjg n LYS 80 Cb 0.49 -4.28 -0.14 0.00 0.02 0.00 0.00 35.03 31.12 3mjg n LYS 80 CO 0.00 0.00 0.00 -1.59 1.17 0.00 0.00 177.40 176.98 3mjg s LYS 81 N -2.20 3.45 0.16 1.64 -2.85 1.04 -5.11 119.74 115.86 3mjg s LYS 81 Ca 0.00 -0.64 -0.26 0.00 -1.00 0.00 0.00 55.97 54.07 3mjg s LYS 81 Cb 0.00 -2.70 -0.08 0.00 -2.06 0.00 0.00 37.83 32.99 3mjg s LYS 81 CO 0.00 0.23 0.80 -1.25 0.10 0.00 0.00 175.35 175.22 3mjg s PRO 82 N 0.33 4.59 -0.26 1.78 0.04 -1.26 -0.44 135.00 139.79 3mjg s PRO 82 Ca -0.09 1.19 -0.02 0.00 0.04 0.00 0.00 61.00 62.12 3mjg s PRO 82 Cb -0.15 -3.28 0.03 0.00 0.04 0.00 0.00 34.50 31.14 3mjg s PRO 82 CO 0.05 0.53 -0.05 0.42 0.04 0.00 0.00 177.00 177.99 3mjg s ILE 83 N -1.01 2.90 -0.39 0.56 -1.09 -0.68 -4.96 121.20 116.54 3mjg s ILE 83 Ca 0.37 -1.11 -0.19 0.00 -2.23 0.00 0.00 60.65 57.49 3mjg s ILE 83 Cb -0.23 -2.52 0.01 0.00 -1.58 0.00 0.00 42.46 38.14 3mjg s ILE 83 CO 0.27 0.13 0.58 -0.36 -1.23 0.00 0.00 174.94 174.32 3mjg s PHE 84 N 1.31 3.13 0.17 3.97 0.40 -1.26 -1.79 117.98 123.90 3mjg s PHE 84 Ca -0.01 0.08 0.08 0.00 -0.60 0.00 0.00 56.93 56.47 3mjg s PHE 84 Cb -0.17 -3.12 -0.04 0.00 0.51 0.00 0.00 43.02 40.20 3mjg s PHE 84 CO -0.04 -0.69 -0.04 0.15 0.70 0.00 0.00 175.22 175.30 3mjg s LYS 85 N 2.59 2.27 0.07 0.44 1.02 -0.03 -4.97 119.74 121.13 3mjg s LYS 85 Ca 0.21 -1.14 0.01 0.00 0.02 0.00 0.00 55.97 55.07 3mjg s LYS 85 Cb -0.15 -2.30 -0.04 0.00 -0.52 0.00 0.00 37.83 34.82 3mjg s LYS 85 CO 0.16 0.46 0.15 0.15 -0.92 0.00 0.00 175.35 175.35 3mjg s LYS 86 N -2.80 3.20 0.06 1.68 1.02 -1.26 0.31 119.74 121.94 3mjg s LYS 86 Ca 0.26 -0.55 -0.04 0.00 0.02 0.00 0.00 55.97 55.66 3mjg s LYS 86 Cb -0.09 -2.90 -0.03 0.00 -0.52 0.00 0.00 37.83 34.29 3mjg s LYS 86 CO 0.17 0.59 0.04 0.00 -0.92 0.00 0.00 175.35 175.23 3mjg s ALA 87 N -1.46 0.23 -0.06 5.17 0.00 -0.80 -4.79 121.76 120.05 3mjg s ALA 87 Ca 0.33 -0.95 0.06 0.00 0.00 0.00 0.00 51.96 51.39 3mjg s ALA 87 Cb -0.13 0.32 -0.01 0.00 0.00 0.00 0.00 23.12 23.31 3mjg s ALA 87 CO 0.25 -0.39 -0.23 0.99 0.00 0.00 0.00 175.76 176.38 3mjg s THR 88 N -3.64 1.94 -0.03 0.00 2.01 -1.26 -0.46 115.64 114.20 3mjg s THR 88 Ca 0.04 -1.00 0.04 0.00 0.31 0.00 0.00 61.69 61.09 3mjg s THR 88 Cb 0.05 -1.65 -0.01 0.00 0.01 0.00 0.00 72.50 70.91 3mjg s THR 88 CO -0.09 0.54 -0.15 0.54 -0.69 0.00 0.00 174.62 174.76 3mjg s VAL 89 N -0.06 1.26 -0.16 3.82 0.11 -0.32 -4.95 120.40 120.09 3mjg s VAL 89 Ca -0.05 -0.65 -0.07 0.00 -2.93 0.00 0.00 61.98 58.28 3mjg s VAL 89 Cb -0.14 -1.07 -0.04 0.00 -1.53 0.00 0.00 36.38 33.60 3mjg s VAL 89 CO 0.04 0.36 0.07 0.28 -3.33 0.00 0.00 175.10 172.53 3mjg s THR 90 N -0.12 4.91 0.03 5.04 -1.32 -1.26 -0.07 115.64 122.85 3mjg s THR 90 Ca 0.01 0.00 -0.04 0.00 -1.21 0.00 0.00 61.69 60.45 3mjg s THR 90 Cb -0.09 -3.19 -0.04 0.00 -1.51 0.00 0.00 72.50 67.67 3mjg s THR 90 CO 0.01 0.50 0.24 -0.76 -2.21 0.00 0.00 174.62 172.40 3mjg s LEU 91 N -0.03 4.36 -0.86 9.08 1.43 0.85 -4.82 118.68 128.70 3mjg s LEU 91 Ca 0.07 0.43 -0.12 0.00 -1.03 0.00 0.00 54.13 53.47 3mjg s LEU 91 Cb -0.12 -2.77 0.22 0.00 0.03 0.00 0.00 46.19 43.55 3mjg s LEU 91 CO 0.01 0.22 0.80 -0.70 0.23 0.00 0.00 176.35 176.90 3mjg s GLU 92 N -2.06 3.62 0.37 1.70 2.12 -1.26 0.57 118.70 123.76 3mjg s GLU 92 Ca 0.30 -2.59 -0.21 0.00 0.36 0.00 0.00 54.97 52.84 3mjg s GLU 92 Cb -0.13 -4.40 -0.10 0.00 0.26 0.00 0.00 34.13 29.76 3mjg s GLU 92 CO 0.20 -1.28 0.89 -0.51 -0.54 0.00 0.00 175.26 174.02 3mjg s ASP 93 N 1.91 7.01 -0.14 -1.70 1.01 0.11 -4.76 116.67 120.12 3mjg s ASP 93 Ca 0.20 1.62 -0.02 0.00 0.71 0.00 0.00 52.55 55.06 3mjg s ASP 93 Cb -0.11 -2.51 -0.02 0.00 1.01 0.00 0.00 42.92 41.29 3mjg s ASP 93 CO -0.09 -0.23 -0.07 -1.00 0.21 0.00 0.00 175.17 173.99 3mjg s HIS 94 N -1.96 2.95 -0.69 4.23 3.76 0.83 -0.94 115.29 123.46 3mjg s HIS 94 Ca 0.56 -0.36 0.17 0.00 -0.15 0.00 0.00 55.06 55.28 3mjg s HIS 94 Cb -0.12 -1.89 -0.19 0.00 1.11 0.00 0.00 32.58 31.49 3mjg s HIS 94 CO 0.17 -0.04 0.67 1.28 -0.85 0.00 0.00 174.74 175.97 3mjg n LEU 95 N 3.36 0.69 -3.53 0.89 7.99 -0.16 -4.43 117.00 121.81 3mjg n LEU 95 Ca -0.18 -0.44 -0.10 0.00 -0.01 0.00 0.00 56.01 55.28 3mjg n LEU 95 Cb 0.53 0.00 -0.04 0.00 -0.11 0.00 0.00 43.42 43.80 3mjg n LEU 95 CO 0.31 0.17 0.69 0.00 -1.51 0.00 0.00 177.39 177.06 3mjg s ALA 96 N -2.66 -1.85 0.24 -1.18 0.00 -1.25 -4.94 121.76 110.12 3mjg s ALA 96 Ca 0.05 1.25 -0.02 0.00 0.00 0.00 0.00 51.96 53.24 3mjg s ALA 96 Cb 0.12 -0.04 -0.03 0.00 0.00 0.00 0.00 23.12 23.17 3mjg s ALA 96 CO 0.69 -0.51 0.23 0.00 0.00 0.00 0.00 175.76 176.17 3mjg s LYS 98 N -3.94 1.05 0.13 0.00 -2.85 -0.39 -4.85 119.74 108.90 3mjg s LYS 98 Ca 0.36 -0.06 -0.30 0.00 -1.00 0.00 0.00 55.97 54.97 3mjg s LYS 98 Cb 0.05 0.49 -0.06 0.00 -2.06 0.00 0.00 37.83 36.24 3mjg s LYS 98 CO 0.15 -0.39 0.97 0.00 0.10 0.00 0.00 175.35 176.18 3mjg s GLU 100 N -0.20 1.35 0.44 0.00 2.12 0.24 -4.89 118.70 117.76 3mjg s GLU 100 Ca 0.46 -0.26 -0.25 0.00 0.36 0.00 0.00 54.97 55.29 3mjg s GLU 100 Cb -0.24 -1.27 -0.08 0.00 0.26 0.00 0.00 34.13 32.79 3mjg s GLU 100 CO 0.31 -0.10 1.33 0.99 -0.54 0.00 0.00 175.26 177.25 3mjg s THR 101 N 1.09 2.44 0.00 -1.70 2.01 -1.26 -0.04 115.64 118.18 3mjg s THR 101 Ca -0.07 0.39 0.00 0.00 0.31 0.00 0.00 61.69 62.31 3mjg s THR 101 Cb -0.14 -3.22 0.00 0.00 0.01 0.00 0.00 72.50 69.15 3mjg s THR 101 CO -0.01 0.05 0.32 0.52 -0.69 0.00 0.00 174.62 174.81