#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qkq h LEU 3 N 0.00 -1.95 -9.65 1.04 3.38 -1.89 -3.42 115.31 102.82 1qkq h LEU 3 Ca 0.00 0.28 -0.64 0.00 0.09 0.00 0.00 57.88 57.61 1qkq h LEU 3 Cb 0.00 0.84 -0.08 0.00 0.09 0.00 0.00 40.66 41.51 1qkq h LEU 3 CO 0.00 -0.28 -0.56 -0.76 0.09 0.00 0.00 178.44 176.93 1qkq s LEU 4 N -10.20 3.99 0.47 1.67 1.43 -0.67 -5.05 118.68 110.33 1qkq s LEU 4 Ca -0.12 0.15 -0.22 0.00 -1.03 0.00 0.00 54.13 52.91 1qkq s LEU 4 Cb 0.09 -2.45 -0.07 0.00 0.03 0.00 0.00 46.19 43.79 1qkq s LEU 4 CO 0.58 0.24 1.12 -2.16 0.23 0.00 0.00 176.35 176.36 1qkq s PRO 5 N -2.01 3.74 -0.05 1.29 0.04 -1.26 -4.31 135.00 132.43 1qkq s PRO 5 Ca 0.26 1.63 0.02 0.00 0.04 0.00 0.00 61.00 62.96 1qkq s PRO 5 Cb -0.12 -2.29 0.01 0.00 0.04 0.00 0.00 34.50 32.14 1qkq s PRO 5 CO 0.18 -0.53 -0.10 0.08 0.04 0.00 0.00 177.00 176.67 1qkq s VAL 6 N -1.68 0.96 0.34 -0.36 1.01 -1.26 -2.96 120.40 116.45 1qkq s VAL 6 Ca 0.65 -0.38 -0.29 0.00 0.00 0.00 0.00 61.98 61.96 1qkq s VAL 6 Cb -0.25 -0.89 -0.12 0.00 0.00 0.00 0.00 36.38 35.13 1qkq s VAL 6 CO 0.30 0.31 1.39 -2.65 0.00 0.00 0.00 175.10 174.44 1qkq n PRO 7 N 3.79 2.32 -4.41 2.72 -0.02 -1.26 -5.02 135.00 133.13 1qkq n PRO 7 Ca -0.23 0.82 -0.34 0.00 -2.02 0.00 0.00 63.50 61.73 1qkq n PRO 7 Cb 0.52 -2.47 -0.12 0.00 -0.02 0.00 0.00 33.50 31.41 1qkq n PRO 7 CO 0.00 0.00 0.00 -0.47 1.98 0.00 0.00 175.50 177.01 1qkq s TYR 8 N -0.89 3.03 -0.03 6.00 5.04 0.04 -4.97 117.35 125.56 1qkq s TYR 8 Ca 0.57 -0.29 0.04 0.00 -2.44 0.00 0.00 57.07 54.95 1qkq s TYR 8 Cb -0.54 -1.95 -0.00 0.00 0.35 0.00 0.00 41.96 39.81 1qkq s TYR 8 CO 0.60 -0.02 -0.15 0.99 -1.34 0.00 0.00 175.55 175.63 1qkq s THR 9 N 0.33 1.25 -0.09 4.34 2.01 -1.26 -0.54 115.64 121.67 1qkq s THR 9 Ca -0.04 -0.63 -0.06 0.00 0.31 0.00 0.00 61.69 61.28 1qkq s THR 9 Cb -0.14 -1.07 0.03 0.00 0.01 0.00 0.00 72.50 71.33 1qkq s THR 9 CO 0.03 0.36 0.21 -0.70 -0.69 0.00 0.00 174.62 173.83 1qkq s GLU 10 N -0.01 0.20 0.35 4.92 2.12 -0.53 -5.00 118.70 120.75 1qkq s GLU 10 Ca -0.02 0.40 -0.28 0.00 0.36 0.00 0.00 54.97 55.44 1qkq s GLU 10 Cb -0.10 -0.03 -0.10 0.00 0.26 0.00 0.00 34.13 34.16 1qkq s GLU 10 CO 0.01 -0.11 1.29 0.00 -0.54 0.00 0.00 175.26 175.91 1qkq s ALA 11 N 0.78 3.43 0.11 6.30 0.00 -1.26 -1.16 121.76 129.96 1qkq s ALA 11 Ca -0.06 1.22 -0.13 0.00 0.00 0.00 0.00 51.96 52.99 1qkq s ALA 11 Cb -0.07 -3.47 0.02 0.00 0.00 0.00 0.00 23.12 19.61 1qkq s ALA 11 CO -0.05 -0.64 0.32 0.00 0.00 0.00 0.00 175.76 175.39 1qkq s ALA 12 N -1.18 -0.67 -0.07 0.00 0.00 -0.07 -4.87 121.76 114.91 1qkq s ALA 12 Ca 0.51 -0.25 0.01 0.00 0.00 0.00 0.00 51.96 52.22 1qkq s ALA 12 Cb -0.39 0.61 0.02 0.00 0.00 0.00 0.00 23.12 23.37 1qkq s ALA 12 CO 0.51 -0.59 -0.07 -1.12 0.00 0.00 0.00 175.76 174.49 1qkq s SER 13 N -2.81 1.48 0.11 0.00 0.01 -1.26 -3.81 113.70 107.42 1qkq s SER 13 Ca 0.04 -0.20 0.09 0.00 1.31 0.00 0.00 55.95 57.18 1qkq s SER 13 Cb 0.03 -0.63 -0.04 0.00 0.21 0.00 0.00 66.02 65.60 1qkq s SER 13 CO -0.12 -0.06 -0.23 -0.76 0.41 0.00 0.00 173.24 172.49 1qkq s LEU 14 N 1.11 2.30 0.31 2.44 1.43 -1.26 -4.99 118.68 120.02 1qkq s LEU 14 Ca -0.07 -0.70 -0.19 0.00 -1.03 0.00 0.00 54.13 52.14 1qkq s LEU 14 Cb -0.14 -0.99 0.03 0.00 0.03 0.00 0.00 46.19 45.12 1qkq s LEU 14 CO -0.01 0.10 0.73 -0.94 0.23 0.00 0.00 176.35 176.46 1qkq s SER 15 N -1.92 -0.16 0.16 2.29 1.04 -1.26 -3.56 113.70 110.28 1qkq s SER 15 Ca 0.09 -0.79 -0.34 0.00 0.48 0.00 0.00 55.95 55.38 1qkq s SER 15 Cb -0.10 0.76 -0.14 0.00 0.10 0.00 0.00 66.02 66.64 1qkq s SER 15 CO 0.05 -1.44 1.57 0.41 0.98 0.00 0.00 173.24 174.80 1qkq n THR 16 N -0.48 0.01 0.00 2.02 -1.04 -1.26 -1.33 114.28 112.20 1qkq n THR 16 Ca -0.05 -0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.96 1qkq n THR 16 Cb 0.59 -1.51 0.00 0.00 -1.82 0.00 0.00 70.33 67.60 1qkq n THR 16 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1qkq n GLY 17 N 3.36 2.07 3.78 3.41 0.00 0.30 -4.96 105.19 113.15 1qkq n GLY 17 Ca 0.17 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 1qkq n GLY 17 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1qkq s SER 18 N -1.46 5.98 -0.01 1.61 0.01 -0.44 -4.81 113.70 114.57 1qkq s SER 18 Ca 0.00 2.15 0.01 0.00 1.31 0.00 0.00 55.95 59.43 1qkq s SER 18 Cb 0.00 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.65 1qkq s SER 18 CO 0.00 -1.04 -0.05 -0.89 0.41 0.00 0.00 173.24 171.67 1qkq s THR 19 N -1.75 0.43 -0.19 1.44 2.01 -1.26 -0.90 115.64 115.42 1qkq s THR 19 Ca 0.69 -0.18 -0.02 0.00 0.31 0.00 0.00 61.69 62.49 1qkq s THR 19 Cb -0.23 -0.40 -0.00 0.00 0.01 0.00 0.00 72.50 71.87 1qkq s THR 19 CO 0.27 0.15 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.56 1qkq s VAL 20 N 0.20 2.95 -0.14 3.82 1.01 0.28 -0.64 120.40 127.88 1qkq s VAL 20 Ca -0.02 -0.65 -0.01 0.00 0.00 0.00 0.00 61.98 61.30 1qkq s VAL 20 Cb -0.06 -2.30 -0.01 0.00 0.00 0.00 0.00 36.38 34.01 1qkq s VAL 20 CO -0.00 0.48 -0.12 -0.89 0.00 0.00 0.00 175.10 174.57 1qkq s THR 21 N 1.17 3.11 -0.06 3.92 2.01 0.76 -0.09 115.64 126.46 1qkq s THR 21 Ca 0.02 -0.63 0.04 0.00 0.31 0.00 0.00 61.69 61.42 1qkq s THR 21 Cb -0.14 -2.32 0.00 0.00 0.01 0.00 0.00 72.50 70.05 1qkq s THR 21 CO -0.04 0.51 -0.18 -0.63 -0.69 0.00 0.00 174.62 173.60 1qkq s ILE 22 N 0.46 1.51 -0.11 1.82 1.01 0.19 -1.21 121.20 124.88 1qkq s ILE 22 Ca -0.09 -0.73 0.02 0.00 0.00 0.00 0.00 60.65 59.85 1qkq s ILE 22 Cb -0.16 -1.32 0.01 0.00 0.01 0.00 0.00 42.46 41.01 1qkq s ILE 22 CO 0.04 0.44 -0.17 -0.75 0.00 0.00 0.00 174.94 174.50 1qkq s LYS 23 N 0.28 2.37 0.00 2.79 2.20 0.26 -0.04 119.74 127.60 1qkq s LYS 23 Ca -0.10 -0.62 0.00 0.00 -0.36 0.00 0.00 55.97 54.89 1qkq s LYS 23 Cb -0.14 -1.96 0.00 0.00 -1.51 0.00 0.00 37.83 34.22 1qkq s LYS 23 CO 0.04 -0.02 0.00 0.41 -0.36 0.00 0.00 175.35 175.42 1qkq n GLY 24 N 4.07 1.25 3.32 5.54 0.00 -0.93 -0.67 105.19 117.77 1qkq n GLY 24 Ca -0.20 -0.88 -0.14 0.00 0.00 0.00 0.00 46.02 44.81 1qkq n GLY 24 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1qkq s ARG 25 N -1.65 0.80 0.56 1.61 1.70 -0.84 0.21 118.95 121.34 1qkq s ARG 25 Ca 0.00 -0.11 -0.20 0.00 -0.47 0.00 0.00 55.73 54.95 1qkq s ARG 25 Cb 0.00 0.36 -0.04 0.00 -0.57 0.00 0.00 34.95 34.70 1qkq s ARG 25 CO 0.00 -0.24 1.26 -2.14 -1.08 0.00 0.00 175.30 173.10 1qkq s PRO 26 N -1.47 3.13 0.39 3.89 0.02 -1.26 -1.25 135.00 138.45 1qkq s PRO 26 Ca -0.12 1.98 0.22 0.00 0.02 0.00 0.00 61.00 63.10 1qkq s PRO 26 Cb -0.03 -2.12 0.27 0.00 0.02 0.00 0.00 34.50 32.64 1qkq s PRO 26 CO 0.05 -1.12 1.51 -0.07 -0.33 0.00 0.00 177.00 177.04 1qkq h LEU 27 N 1.26 0.00 -8.44 -5.54 3.38 -1.59 -3.45 115.31 100.94 1qkq h LEU 27 Ca -0.50 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.28 1qkq h LEU 27 Cb 1.29 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.90 1qkq h LEU 27 CO 0.57 0.03 -0.62 0.68 0.09 0.00 0.00 178.44 179.19 1qkq s VAL 28 N -3.22 0.08 0.75 1.22 -7.23 -1.26 -5.08 120.40 105.66 1qkq s VAL 28 Ca 0.06 -1.89 -0.13 0.00 -1.81 0.00 0.00 61.98 58.20 1qkq s VAL 28 Cb 0.06 -2.12 0.05 0.00 0.56 0.00 0.00 36.38 34.93 1qkq s VAL 28 CO 0.69 -0.36 1.15 0.00 -0.31 0.00 0.00 175.10 176.27 1qkq h PHE 30 N -0.64 0.00 -0.77 0.00 -1.00 -1.96 -1.88 116.94 110.69 1qkq h PHE 30 Ca -0.46 0.00 0.14 0.00 2.81 0.00 0.00 57.97 60.46 1qkq h PHE 30 Cb 1.27 0.00 -0.05 0.00 3.61 0.00 0.00 35.95 40.78 1qkq h PHE 30 CO 0.51 0.00 0.51 1.25 -1.61 0.00 0.00 178.31 178.97 1qkq h LEU 31 N 0.00 0.47 -1.18 1.54 5.85 -1.90 0.49 115.31 120.58 1qkq h LEU 31 Ca 0.12 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.86 1qkq h LEU 31 Cb 0.48 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 41.44 1qkq h LEU 31 CO -0.00 0.25 0.00 0.59 -0.34 0.00 0.00 178.44 178.94 1qkq n ASN 32 N -4.50 1.72 -3.56 1.25 3.02 -0.71 -4.97 115.26 107.52 1qkq n ASN 32 Ca 0.14 -2.00 -0.23 0.00 -0.03 0.00 0.00 54.58 52.46 1qkq n ASN 32 Cb 0.48 -0.21 0.03 0.00 -0.61 0.00 0.00 39.78 39.46 1qkq n ASN 32 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1qkq n GLU 33 N 0.44 -1.34 -1.64 3.52 1.02 0.16 -4.99 120.64 117.82 1qkq n GLU 33 Ca 0.11 0.73 -0.31 0.00 -0.02 0.00 0.00 57.16 57.66 1qkq n GLU 33 Cb 0.27 -4.22 0.04 0.00 -0.02 0.00 0.00 31.44 27.52 1qkq n GLU 33 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 1qkq s PRO 34 N -5.15 3.01 0.29 3.49 0.04 -1.26 -4.84 135.00 130.58 1qkq s PRO 34 Ca 0.31 0.97 0.12 0.00 0.04 0.00 0.00 61.00 62.44 1qkq s PRO 34 Cb -0.10 -2.00 -0.05 0.00 0.04 0.00 0.00 34.50 32.39 1qkq s PRO 34 CO 0.84 -1.04 -0.18 0.71 0.04 0.00 0.00 177.00 177.36 1qkq s TYR 35 N -2.99 2.31 -0.02 0.56 2.02 -1.26 -1.91 117.35 116.06 1qkq s TYR 35 Ca 0.58 -0.36 -0.00 0.00 -0.37 0.00 0.00 57.07 56.93 1qkq s TYR 35 Cb -0.14 -1.05 0.03 0.00 -0.40 0.00 0.00 41.96 40.39 1qkq s TYR 35 CO 0.53 0.70 0.03 -1.17 -1.57 0.00 0.00 175.55 174.07 1qkq s LEU 36 N -3.53 1.18 -0.02 -1.29 2.96 -0.39 -0.71 118.68 116.89 1qkq s LEU 36 Ca 0.30 0.05 0.02 0.00 -0.22 0.00 0.00 54.13 54.28 1qkq s LEU 36 Cb -0.04 -0.03 0.01 0.00 0.50 0.00 0.00 46.19 46.62 1qkq s LEU 36 CO 0.15 -0.11 -0.05 -1.58 -1.32 0.00 0.00 176.35 173.44 1qkq s GLN 37 N 0.93 0.55 -0.12 1.98 0.74 -0.16 0.06 119.66 123.64 1qkq s GLN 37 Ca -0.08 -0.16 -0.00 0.00 0.05 0.00 0.00 55.36 55.17 1qkq s GLN 37 Cb -0.11 -0.56 0.02 0.00 1.10 0.00 0.00 33.01 33.46 1qkq s GLN 37 CO -0.03 0.05 -0.09 0.08 -0.55 0.00 0.00 175.29 174.75 1qkq s VAL 38 N 0.24 1.13 -0.08 1.34 1.01 0.38 -0.84 120.40 123.58 1qkq s VAL 38 Ca -0.03 -0.35 0.04 0.00 0.00 0.00 0.00 61.98 61.64 1qkq s VAL 38 Cb -0.07 -1.12 0.00 0.00 0.00 0.00 0.00 36.38 35.19 1qkq s VAL 38 CO -0.00 0.38 -0.20 -1.81 0.00 0.00 0.00 175.10 173.47 1qkq s ASP 39 N 1.65 2.62 -0.40 3.32 1.01 -0.32 -0.87 116.67 123.68 1qkq s ASP 39 Ca 0.05 -0.46 -0.15 0.00 0.71 0.00 0.00 52.55 52.70 1qkq s ASP 39 Cb -0.13 -1.10 0.02 0.00 1.01 0.00 0.00 42.92 42.72 1qkq s ASP 39 CO -0.08 0.13 0.31 -0.36 0.21 0.00 0.00 175.17 175.38 1qkq s PHE 40 N 0.35 3.23 0.24 4.23 0.40 -0.21 -1.07 117.98 125.15 1qkq s PHE 40 Ca -0.15 -0.53 0.00 0.00 -0.60 0.00 0.00 56.93 55.65 1qkq s PHE 40 Cb -0.16 -2.61 -0.04 0.00 0.51 0.00 0.00 43.02 40.72 1qkq s PHE 40 CO 0.06 -0.58 0.43 -1.01 0.70 0.00 0.00 175.22 174.82 1qkq s HIS 41 N 1.73 3.48 -0.48 0.36 3.76 0.85 -0.72 115.29 124.26 1qkq s HIS 41 Ca 0.06 0.30 0.24 0.00 -0.15 0.00 0.00 55.06 55.50 1qkq s HIS 41 Cb -0.19 -1.83 0.28 0.00 1.11 0.00 0.00 32.58 31.95 1qkq s HIS 41 CO 0.10 0.32 1.32 1.79 -0.85 0.00 0.00 174.74 177.42 1qkq h THR 42 N 1.30 0.00 -3.99 1.30 1.35 -1.57 0.23 112.91 111.52 1qkq h THR 42 Ca -0.49 -0.74 -0.30 0.00 -0.55 0.00 0.00 66.41 64.34 1qkq h THR 42 Cb 1.20 1.40 -0.15 0.00 -1.73 0.00 0.00 68.15 68.87 1qkq h THR 42 CO 0.65 0.00 -0.63 -1.61 -0.25 0.00 0.00 175.52 173.68 1qkq s GLU 43 N -3.23 1.24 0.00 4.72 0.41 -1.26 -4.21 118.70 116.37 1qkq s GLU 43 Ca 0.05 -1.64 0.17 0.00 -0.41 0.00 0.00 54.97 53.13 1qkq s GLU 43 Cb 0.11 -0.11 0.76 0.00 -1.78 0.00 0.00 34.13 33.10 1qkq s GLU 43 CO 0.72 -0.27 1.54 -1.33 -0.49 0.00 0.00 175.26 175.44 1qkq n MET 44 N -0.33 0.04 -3.65 1.61 2.81 -1.26 -4.41 117.12 111.93 1qkq n MET 44 Ca -0.02 0.19 -0.36 0.00 -1.81 0.00 0.00 57.70 55.70 1qkq n MET 44 Cb 0.65 -1.50 -0.06 0.00 -0.71 0.00 0.00 33.22 31.61 1qkq n MET 44 CO 0.00 0.00 0.00 -1.59 1.51 0.00 0.00 175.97 175.89 1qkq s LYS 45 N -2.92 3.71 0.57 0.03 -2.85 -1.26 -5.00 119.74 112.02 1qkq s LYS 45 Ca 0.10 0.13 0.27 0.00 -1.00 0.00 0.00 55.97 55.46 1qkq s LYS 45 Cb 0.11 -3.10 1.68 0.00 -2.06 0.00 0.00 37.83 34.46 1qkq s LYS 45 CO 0.30 0.65 2.21 0.93 0.10 0.00 0.00 175.35 179.54 1qkq h GLU 46 N 4.21 0.00 -0.00 1.78 5.08 -2.01 -1.77 114.58 121.88 1qkq h GLU 46 Ca -0.51 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.85 1qkq h GLU 46 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1qkq h GLU 46 CO 0.64 0.00 -0.10 0.39 -1.00 0.00 0.00 179.01 178.94 1qkq n GLU 47 N -4.00 0.00 -0.87 2.33 4.71 -1.26 -4.90 120.64 116.65 1qkq n GLU 47 Ca -0.02 -0.00 -0.29 0.00 -0.01 0.00 0.00 57.16 56.84 1qkq n GLU 47 Cb 0.12 -1.50 0.19 0.00 -1.01 0.00 0.00 31.44 29.24 1qkq n GLU 47 CO 0.00 0.00 0.00 -1.54 0.09 0.00 0.00 177.13 175.68 1qkq s SER 48 N -3.00 2.31 0.82 1.62 1.04 -0.67 -4.93 113.70 110.90 1qkq s SER 48 Ca 0.13 1.56 -0.12 0.00 0.48 0.00 0.00 55.95 58.00 1qkq s SER 48 Cb 0.19 -2.23 0.09 0.00 0.10 0.00 0.00 66.02 64.17 1qkq s SER 48 CO 0.56 -3.38 1.17 -1.81 0.98 0.00 0.00 173.24 170.76 1qkq s ASP 49 N -2.97 3.59 -0.22 7.02 1.01 -1.26 -4.80 116.67 119.04 1qkq s ASP 49 Ca 0.66 2.25 0.02 0.00 0.71 0.00 0.00 52.55 56.19 1qkq s ASP 49 Cb -0.21 -2.57 0.04 0.00 1.01 0.00 0.00 42.92 41.18 1qkq s ASP 49 CO 0.60 -2.66 -0.15 -0.63 0.21 0.00 0.00 175.17 172.54 1qkq s ILE 50 N -2.36 2.09 0.16 0.77 1.01 -0.08 -1.88 121.20 120.91 1qkq s ILE 50 Ca 0.70 -1.27 -0.07 0.00 0.00 0.00 0.00 60.65 60.00 1qkq s ILE 50 Cb -0.25 -2.05 -0.05 0.00 0.01 0.00 0.00 42.46 40.12 1qkq s ILE 50 CO 0.52 0.25 1.48 0.58 0.00 0.00 0.00 174.94 177.78 1qkq h VAL 51 N 6.36 1.29 -2.85 2.92 2.07 -1.19 0.40 116.25 125.24 1qkq h VAL 51 Ca -0.32 -1.67 -0.24 0.00 0.82 0.00 0.00 66.70 65.29 1qkq h VAL 51 Cb 1.09 1.58 -0.33 0.00 -1.52 0.00 0.00 31.29 32.10 1qkq h VAL 51 CO 0.55 0.54 -0.56 0.12 0.02 0.00 0.00 177.57 178.23 1qkq s PHE 52 N -4.19 -0.36 -0.18 1.57 5.36 -1.23 -4.70 117.98 114.24 1qkq s PHE 52 Ca -0.09 0.82 -0.03 0.00 -0.96 0.00 0.00 56.93 56.67 1qkq s PHE 52 Cb 0.11 -0.12 -0.01 0.00 -0.34 0.00 0.00 43.02 42.66 1qkq s PHE 52 CO 0.86 -0.37 -0.07 -1.58 -1.46 0.00 0.00 175.22 172.60 1qkq s HIS 53 N 2.39 2.92 -0.21 10.12 5.65 0.08 -1.05 115.29 135.20 1qkq s HIS 53 Ca 0.02 -0.77 0.00 0.00 0.25 0.00 0.00 55.06 54.57 1qkq s HIS 53 Cb -0.12 -2.01 0.05 0.00 -1.18 0.00 0.00 32.58 29.32 1qkq s HIS 53 CO -0.08 -0.38 -0.06 0.12 -0.65 0.00 0.00 174.74 173.69 1qkq s PHE 54 N 0.99 2.13 -0.10 3.88 5.36 -0.05 -2.00 117.98 128.19 1qkq s PHE 54 Ca -0.00 -1.49 0.02 0.00 -0.96 0.00 0.00 56.93 54.50 1qkq s PHE 54 Cb -0.15 -1.49 0.01 0.00 -0.34 0.00 0.00 43.02 41.06 1qkq s PHE 54 CO -0.00 -0.72 -0.16 -1.14 -1.46 0.00 0.00 175.22 171.75 1qkq s GLN 55 N 1.49 2.23 -0.17 10.12 0.74 -0.22 -0.47 119.66 133.38 1qkq s GLN 55 Ca -0.03 -0.57 -0.04 0.00 0.05 0.00 0.00 55.36 54.78 1qkq s GLN 55 Cb -0.17 -1.87 -0.02 0.00 1.10 0.00 0.00 33.01 32.04 1qkq s GLN 55 CO -0.07 -0.04 -0.04 0.08 -0.55 0.00 0.00 175.29 174.67 1qkq s VAL 56 N 0.91 3.71 -0.63 1.34 1.01 0.11 -0.98 120.40 125.88 1qkq s VAL 56 Ca -0.08 -0.41 -0.07 0.00 0.00 0.00 0.00 61.98 61.42 1qkq s VAL 56 Cb -0.15 -2.64 0.16 0.00 0.00 0.00 0.00 36.38 33.75 1qkq s VAL 56 CO -0.00 0.47 0.49 0.00 0.00 0.00 0.00 175.10 176.05 1qkq n PHE 58 N 4.03 1.37 -0.02 0.00 3.72 -0.80 -0.16 117.46 125.59 1qkq n PHE 58 Ca 0.05 0.85 0.00 0.00 -0.05 0.00 0.00 57.45 58.29 1qkq n PHE 58 Cb 0.41 -2.26 0.00 0.00 -0.94 0.00 0.00 39.48 36.69 1qkq n PHE 58 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1qkq n GLY 59 N 2.74 2.64 0.29 1.37 0.00 -1.26 -4.60 105.19 106.37 1qkq n GLY 59 Ca 0.23 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.25 1qkq n GLY 59 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1qkq n ARG 60 N -2.00 0.00 -3.94 1.61 0.63 0.77 -5.10 116.66 108.64 1qkq n ARG 60 Ca 0.00 0.00 -0.10 0.00 -0.92 0.00 0.00 57.85 56.83 1qkq n ARG 60 Cb 0.00 -0.07 -0.02 0.00 0.45 0.00 0.00 32.46 32.82 1qkq n ARG 60 CO 0.00 0.00 0.00 -0.98 -2.51 0.00 0.00 177.63 174.14 1qkq s ARG 61 N -0.44 1.89 -0.05 -0.14 1.70 -0.99 -4.82 118.95 116.11 1qkq s ARG 61 Ca 0.00 -1.39 0.03 0.00 -0.47 0.00 0.00 55.73 53.90 1qkq s ARG 61 Cb 0.00 0.54 0.00 0.00 -0.57 0.00 0.00 34.95 34.92 1qkq s ARG 61 CO 0.00 -0.83 -0.14 0.08 -1.08 0.00 0.00 175.30 173.32 1qkq s VAL 62 N -3.25 1.22 -0.02 4.99 1.01 0.01 -0.87 120.40 123.51 1qkq s VAL 62 Ca 0.20 -0.58 0.07 0.00 0.00 0.00 0.00 61.98 61.67 1qkq s VAL 62 Cb -0.03 -1.07 -0.02 0.00 0.00 0.00 0.00 36.38 35.26 1qkq s VAL 62 CO 0.12 0.36 -0.24 -0.69 0.00 0.00 0.00 175.10 174.66 1qkq s VAL 63 N 0.22 1.88 0.03 2.92 1.01 -0.15 -0.52 120.40 125.80 1qkq s VAL 63 Ca -0.06 -1.03 0.04 0.00 0.00 0.00 0.00 61.98 60.93 1qkq s VAL 63 Cb -0.12 -1.56 -0.02 0.00 0.00 0.00 0.00 36.38 34.68 1qkq s VAL 63 CO 0.02 0.52 -0.12 -0.04 0.00 0.00 0.00 175.10 175.49 1qkq s MET 64 N -0.58 0.79 0.00 2.72 -1.94 0.56 -1.05 119.30 119.79 1qkq s MET 64 Ca 0.09 -0.65 0.00 0.00 -1.71 0.00 0.00 55.69 53.42 1qkq s MET 64 Cb -0.09 -0.75 0.00 0.00 2.01 0.00 0.00 34.83 36.00 1qkq s MET 64 CO -0.01 0.18 0.00 -1.71 -0.01 0.00 0.00 175.02 173.48 1qkq n ASN 65 N 2.04 0.00 -3.82 3.03 2.85 -0.85 0.01 115.26 118.53 1qkq n ASN 65 Ca -0.18 -0.95 -0.12 0.00 -0.11 0.00 0.00 54.58 53.23 1qkq n ASN 65 Cb 0.55 0.00 -0.09 0.00 1.24 0.00 0.00 39.78 41.48 1qkq n ASN 65 CO 0.00 0.00 0.00 -0.94 -2.11 0.00 0.00 177.26 174.21 1qkq s SER 66 N -0.85 -0.06 -0.26 1.20 1.04 -1.26 -0.74 113.70 112.78 1qkq s SER 66 Ca 0.00 -0.15 0.00 0.00 0.48 0.00 0.00 55.95 56.28 1qkq s SER 66 Cb 0.00 0.28 0.04 0.00 0.10 0.00 0.00 66.02 66.44 1qkq s SER 66 CO 0.00 -0.47 -0.08 -0.60 0.98 0.00 0.00 173.24 173.07 1qkq s ARG 67 N -1.80 2.55 -0.16 4.02 3.52 0.13 -1.45 118.95 125.76 1qkq s ARG 67 Ca -0.11 -1.16 0.00 0.00 -0.13 0.00 0.00 55.73 54.34 1qkq s ARG 67 Cb -0.04 -2.95 0.00 0.00 -1.56 0.00 0.00 34.95 30.39 1qkq s ARG 67 CO 0.01 -0.49 -0.15 -1.21 -0.81 0.00 0.00 175.30 172.65 1qkq s GLU 68 N 1.23 3.20 -1.41 5.12 2.02 0.76 -0.90 118.70 128.71 1qkq s GLU 68 Ca -0.04 -0.75 -0.07 0.00 0.02 0.00 0.00 54.97 54.13 1qkq s GLU 68 Cb -0.18 -2.64 0.04 0.00 0.10 0.00 0.00 34.13 31.45 1qkq s GLU 68 CO -0.05 -0.03 0.86 0.66 0.02 0.00 0.00 175.26 176.73 1qkq n TYR 69 N 4.18 -2.16 -0.92 1.61 4.01 -1.26 -1.49 117.16 121.13 1qkq n TYR 69 Ca -0.19 0.88 0.00 0.00 -0.16 0.00 0.00 57.90 58.43 1qkq n TYR 69 Cb 0.51 -4.27 0.00 0.00 -0.31 0.00 0.00 39.34 35.27 1qkq n TYR 69 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1qkq n GLY 70 N -1.65 0.78 3.29 2.72 0.00 -1.26 -5.01 105.19 104.05 1qkq n GLY 70 Ca -0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.57 1qkq n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qkq s ALA 71 N -3.28 2.29 0.36 4.61 0.00 -0.55 -5.08 121.76 120.10 1qkq s ALA 71 Ca 0.00 -0.99 -0.27 0.00 0.00 0.00 0.00 51.96 50.70 1qkq s ALA 71 Cb 0.00 -0.83 -0.09 0.00 0.00 0.00 0.00 23.12 22.20 1qkq s ALA 71 CO 0.00 0.36 1.19 -1.58 0.00 0.00 0.00 175.76 175.73 1qkq s TRP 72 N 0.04 3.15 0.00 0.00 0.52 -1.26 -0.17 118.94 121.22 1qkq s TRP 72 Ca -0.09 1.55 0.00 0.00 0.02 0.00 0.00 56.10 57.58 1qkq s TRP 72 Cb -0.15 -3.44 0.00 0.00 -1.15 0.00 0.00 33.47 28.73 1qkq s TRP 72 CO 0.05 -1.30 0.00 1.63 0.02 0.00 0.00 176.95 177.35 1qkq n LYS 73 N 0.43 3.82 -2.01 4.98 4.76 -0.53 -4.90 118.16 124.71 1qkq n LYS 73 Ca 0.02 0.00 -0.43 0.00 -2.87 0.00 0.00 58.31 55.04 1qkq n LYS 73 Cb 0.45 0.00 -0.03 0.00 -1.84 0.00 0.00 35.03 33.62 1qkq n LYS 73 CO 0.00 0.00 0.00 -1.14 -1.37 0.00 0.00 177.40 174.89 1qkq s GLN 74 N 3.61 3.52 0.27 1.97 -0.44 -1.26 -4.86 119.66 122.47 1qkq s GLN 74 Ca 0.00 1.58 -0.30 0.00 -2.50 0.00 0.00 55.36 54.15 1qkq s GLN 74 Cb 0.00 -4.15 -0.09 0.00 -1.64 0.00 0.00 33.01 27.13 1qkq s GLN 74 CO 0.00 -1.63 1.08 -1.14 0.50 0.00 0.00 175.29 174.10 1qkq s GLN 75 N 5.29 4.66 -0.12 1.67 0.74 -1.26 -4.73 119.66 125.92 1qkq s GLN 75 Ca 0.78 1.76 0.00 0.00 0.05 0.00 0.00 55.36 57.96 1qkq s GLN 75 Cb -0.25 -3.21 -0.02 0.00 1.10 0.00 0.00 33.01 30.64 1qkq s GLN 75 CO 0.33 0.24 -0.12 0.08 -0.55 0.00 0.00 175.29 175.27 1qkq s VAL 76 N -1.11 3.14 -0.04 1.34 1.01 0.10 -4.96 120.40 119.88 1qkq s VAL 76 Ca 0.44 -0.64 0.07 0.00 0.00 0.00 0.00 61.98 61.85 1qkq s VAL 76 Cb -0.31 -2.31 -0.02 0.00 0.00 0.00 0.00 36.38 33.74 1qkq s VAL 76 CO 0.40 0.53 -0.24 -0.70 0.00 0.00 0.00 175.10 175.09 1qkq s GLU 77 N 0.15 2.34 0.01 2.72 2.12 -1.26 -0.32 118.70 124.46 1qkq s GLU 77 Ca -0.06 -0.88 0.04 0.00 0.36 0.00 0.00 54.97 54.42 1qkq s GLU 77 Cb -0.15 -2.14 -0.01 0.00 0.26 0.00 0.00 34.13 32.08 1qkq s GLU 77 CO 0.05 0.50 -0.11 0.45 -0.54 0.00 0.00 175.26 175.61 1qkq s SER 78 N -0.46 1.32 0.00 -1.70 0.15 0.33 -4.99 113.70 108.35 1qkq s SER 78 Ca 0.05 -0.31 0.23 0.00 0.70 0.00 0.00 55.95 56.62 1qkq s SER 78 Cb -0.11 -0.11 0.05 0.00 -1.71 0.00 0.00 66.02 64.14 1qkq s SER 78 CO 0.01 0.06 1.13 1.17 1.20 0.00 0.00 173.24 176.81 1qkq n LYS 79 N 2.37 1.55 -1.78 5.44 3.00 -1.26 -0.81 118.16 126.67 1qkq n LYS 79 Ca -0.16 -1.27 -0.42 0.00 -0.00 0.00 0.00 58.31 56.46 1qkq n LYS 79 Cb 0.56 -1.47 -0.03 0.00 0.00 0.00 0.00 35.03 34.09 1qkq n LYS 79 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.40 178.61 1qkq s ASN 80 N -2.32 6.47 -0.49 3.14 2.47 -1.26 -4.88 114.94 118.08 1qkq s ASN 80 Ca 0.21 2.69 0.05 0.00 0.42 0.00 0.00 52.86 56.23 1qkq s ASN 80 Cb 0.18 -2.57 0.19 0.00 -1.45 0.00 0.00 41.25 37.60 1qkq s ASN 80 CO 0.49 -0.97 0.43 0.80 -3.72 0.00 0.00 177.10 174.13 1qkq n MET 81 N 5.56 0.82 0.11 0.43 0.00 -1.26 -4.74 117.12 118.04 1qkq n MET 81 Ca 0.17 -3.60 0.12 0.00 -0.00 0.00 0.00 57.70 54.39 1qkq n MET 81 Cb 0.39 -1.79 0.46 0.00 0.00 0.00 0.00 33.22 32.28 1qkq n MET 81 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 175.97 175.62 1qkq n PRO 82 N 2.27 0.20 -2.06 2.12 -0.04 -1.26 -4.84 135.00 131.39 1qkq n PRO 82 Ca 0.26 0.34 -0.39 0.00 -0.04 0.00 0.00 63.50 63.68 1qkq n PRO 82 Cb 0.45 -1.82 0.00 0.00 -0.04 0.00 0.00 33.50 32.09 1qkq n PRO 82 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 1qkq s PHE 83 N -3.23 2.76 -0.15 0.54 0.08 -1.26 -5.02 117.98 111.70 1qkq s PHE 83 Ca 0.06 1.43 -0.04 0.00 0.12 0.00 0.00 56.93 58.51 1qkq s PHE 83 Cb 0.10 -3.63 -0.03 0.00 -0.57 0.00 0.00 43.02 38.90 1qkq s PHE 83 CO 0.45 -2.08 -0.01 -0.65 -0.10 0.00 0.00 175.22 172.83 1qkq s GLN 84 N -2.43 3.61 0.16 0.44 -1.52 -1.26 -4.90 119.66 113.75 1qkq s GLN 84 Ca 0.60 -0.47 -0.34 0.00 -1.95 0.00 0.00 55.36 53.21 1qkq s GLN 84 Cb -0.36 -2.95 -0.15 0.00 -0.22 0.00 0.00 33.01 29.33 1qkq s GLN 84 CO 0.46 0.33 1.37 -3.47 -0.25 0.00 0.00 175.29 173.72 1qkq n ASP 85 N 3.29 2.14 -2.07 5.90 -0.08 -1.26 -1.88 116.55 122.59 1qkq n ASP 85 Ca -0.17 1.12 -0.18 0.00 -1.51 0.00 0.00 54.79 54.05 1qkq n ASP 85 Cb 0.53 -1.30 -0.04 0.00 2.34 0.00 0.00 41.12 42.65 1qkq n ASP 85 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1qkq n GLY 86 N 2.53 0.36 3.49 0.27 0.00 -1.26 -4.98 105.19 105.61 1qkq n GLY 86 Ca 0.16 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.90 1qkq n GLY 86 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1qkq s GLN 87 N -4.46 1.77 0.44 1.61 -1.52 -0.79 -5.02 119.66 111.69 1qkq s GLN 87 Ca 0.00 -1.31 -0.23 0.00 -1.95 0.00 0.00 55.36 51.88 1qkq s GLN 87 Cb 0.00 -2.04 -0.08 0.00 -0.22 0.00 0.00 33.01 30.66 1qkq s GLN 87 CO 0.00 0.44 1.07 -2.00 -0.25 0.00 0.00 175.29 174.55 1qkq s GLU 88 N -2.47 3.95 0.13 2.91 2.12 -1.26 -4.37 118.70 119.71 1qkq s GLU 88 Ca 0.20 1.52 0.06 0.00 0.36 0.00 0.00 54.97 57.11 1qkq s GLU 88 Cb -0.09 -2.37 -0.04 0.00 0.26 0.00 0.00 34.13 31.89 1qkq s GLU 88 CO 0.11 -0.33 -0.14 -0.59 -0.54 0.00 0.00 175.26 173.77 1qkq s PHE 89 N -1.73 1.42 -0.23 5.30 -0.12 0.13 -4.95 117.98 117.81 1qkq s PHE 89 Ca 0.62 -0.57 0.02 0.00 -0.05 0.00 0.00 56.93 56.95 1qkq s PHE 89 Cb -0.22 -0.74 0.04 0.00 -0.63 0.00 0.00 43.02 41.48 1qkq s PHE 89 CO 0.27 0.16 -0.15 -2.00 -0.05 0.00 0.00 175.22 173.45 1qkq s GLU 90 N -2.82 2.56 -0.18 1.99 2.12 -1.26 -2.18 118.70 118.93 1qkq s GLU 90 Ca 0.11 -1.13 -0.02 0.00 0.36 0.00 0.00 54.97 54.29 1qkq s GLU 90 Cb -0.04 -2.75 -0.01 0.00 0.26 0.00 0.00 34.13 31.59 1qkq s GLU 90 CO 0.03 -0.41 -0.08 -1.17 -0.54 0.00 0.00 175.26 173.08 1qkq s LEU 91 N 1.18 2.81 -0.08 2.70 2.96 0.94 0.14 118.68 129.33 1qkq s LEU 91 Ca -0.03 -0.37 0.03 0.00 -0.22 0.00 0.00 54.13 53.54 1qkq s LEU 91 Cb -0.17 -1.68 0.01 0.00 0.50 0.00 0.00 46.19 44.85 1qkq s LEU 91 CO -0.08 0.06 -0.15 -0.94 -1.32 0.00 0.00 176.35 173.91 1qkq s SER 92 N 0.99 2.18 -0.26 3.68 1.04 -0.43 0.54 113.70 121.44 1qkq s SER 92 Ca -0.01 -0.38 -0.03 0.00 0.48 0.00 0.00 55.95 56.01 1qkq s SER 92 Cb -0.15 -1.00 0.02 0.00 0.10 0.00 0.00 66.02 64.99 1qkq s SER 92 CO -0.01 0.06 -0.02 -0.63 0.98 0.00 0.00 173.24 173.63 1qkq s ILE 93 N 0.64 3.25 -0.10 -1.02 1.01 0.87 -0.56 121.20 125.29 1qkq s ILE 93 Ca -0.14 -0.86 -0.04 0.00 0.00 0.00 0.00 60.65 59.60 1qkq s ILE 93 Cb -0.16 -2.64 -0.04 0.00 0.01 0.00 0.00 42.46 39.64 1qkq s ILE 93 CO 0.04 0.19 0.07 -0.44 0.00 0.00 0.00 174.94 174.80 1qkq s SER 94 N 1.39 5.79 -0.49 3.58 0.01 -0.25 -0.55 113.70 123.17 1qkq s SER 94 Ca 0.02 0.30 -0.18 0.00 1.31 0.00 0.00 55.95 57.39 1qkq s SER 94 Cb -0.16 -1.76 0.06 0.00 0.21 0.00 0.00 66.02 64.37 1qkq s SER 94 CO -0.02 0.39 0.56 -0.69 0.41 0.00 0.00 173.24 173.89 1qkq s VAL 95 N -0.95 4.98 0.45 3.43 1.01 -0.07 -1.31 120.40 127.94 1qkq s VAL 95 Ca 0.14 -0.64 0.03 0.00 0.00 0.00 0.00 61.98 61.51 1qkq s VAL 95 Cb -0.12 -4.24 0.01 0.00 0.00 0.00 0.00 36.38 32.03 1qkq s VAL 95 CO 0.03 -0.73 0.64 -0.76 0.00 0.00 0.00 175.10 174.28 1qkq s LEU 96 N 2.35 3.63 0.36 3.92 1.43 0.66 -0.54 118.68 130.49 1qkq s LEU 96 Ca 0.12 0.03 0.04 0.00 -1.03 0.00 0.00 54.13 53.29 1qkq s LEU 96 Cb -0.20 -2.94 0.69 0.00 0.03 0.00 0.00 46.19 43.77 1qkq s LEU 96 CO 0.11 -0.76 2.01 -0.65 0.23 0.00 0.00 176.35 177.28 1qkq h PRO 97 N 0.45 0.77 0.00 1.29 0.11 -1.97 -3.10 132.00 129.55 1qkq h PRO 97 Ca -0.44 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1qkq h PRO 97 Cb 1.27 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.20 1qkq h PRO 97 CO 0.54 0.51 -1.26 -0.40 -0.21 0.00 0.00 178.00 177.17 1qkq n ASP 98 N -4.45 0.74 -3.68 -2.05 5.75 -1.26 -4.96 116.55 106.63 1qkq n ASP 98 Ca 0.07 -0.63 0.01 0.00 -0.01 0.00 0.00 54.79 54.23 1qkq n ASP 98 Cb 0.08 1.31 0.01 0.00 -1.03 0.00 0.00 41.12 41.50 1qkq n ASP 98 CO 0.00 0.00 0.00 -1.59 -0.11 0.00 0.00 177.20 175.50 1qkq s LYS 99 N -3.03 0.64 -0.07 0.11 -2.85 -1.17 -2.70 119.74 110.67 1qkq s LYS 99 Ca 0.02 -0.41 -0.10 0.00 -1.00 0.00 0.00 55.97 54.48 1qkq s LYS 99 Cb 0.14 0.18 -0.05 0.00 -2.06 0.00 0.00 37.83 36.04 1qkq s LYS 99 CO 0.81 -0.30 0.25 0.71 0.10 0.00 0.00 175.35 176.92 1qkq s TYR 100 N -2.09 3.65 -0.14 1.78 2.02 0.14 -0.25 117.35 122.46 1qkq s TYR 100 Ca 0.26 0.71 0.02 0.00 -0.37 0.00 0.00 57.07 57.69 1qkq s TYR 100 Cb -0.01 -2.08 0.00 0.00 -0.40 0.00 0.00 41.96 39.48 1qkq s TYR 100 CO 0.01 0.70 -0.19 -1.14 -1.57 0.00 0.00 175.55 173.36 1qkq s GLN 101 N -1.08 3.14 -0.24 -0.62 0.74 -0.43 -1.27 119.66 119.91 1qkq s GLN 101 Ca 0.19 -0.80 -0.06 0.00 0.05 0.00 0.00 55.36 54.74 1qkq s GLN 101 Cb -0.14 -2.51 -0.02 0.00 1.10 0.00 0.00 33.01 31.44 1qkq s GLN 101 CO 0.08 0.06 0.04 0.08 -0.55 0.00 0.00 175.29 175.00 1qkq s VAL 102 N 0.69 4.07 -0.12 1.34 1.01 0.18 -1.09 120.40 126.47 1qkq s VAL 102 Ca -0.09 -0.26 -0.04 0.00 0.00 0.00 0.00 61.98 61.60 1qkq s VAL 102 Cb -0.16 -2.89 -0.03 0.00 0.00 0.00 0.00 36.38 33.30 1qkq s VAL 102 CO 0.02 0.36 0.01 -0.04 0.00 0.00 0.00 175.10 175.45 1qkq s MET 103 N 1.55 3.35 -0.22 2.72 1.00 0.28 -1.05 119.30 126.93 1qkq s MET 103 Ca 0.06 -0.40 0.00 0.00 0.00 0.00 0.00 55.69 55.35 1qkq s MET 103 Cb -0.15 -2.92 0.03 0.00 0.00 0.00 0.00 34.83 31.79 1qkq s MET 103 CO 0.02 0.52 -0.12 0.08 0.00 0.00 0.00 175.02 175.52 1qkq s VAL 104 N -0.38 2.49 -1.43 -6.03 1.01 -0.36 -1.32 120.40 114.38 1qkq s VAL 104 Ca 0.08 -1.07 -0.09 0.00 0.00 0.00 0.00 61.98 60.90 1qkq s VAL 104 Cb -0.12 -2.22 0.05 0.00 0.00 0.00 0.00 36.38 34.09 1qkq s VAL 104 CO 0.02 0.29 0.93 0.59 0.00 0.00 0.00 175.10 176.93 1qkq n ASN 105 N 4.62 -3.83 0.00 3.32 5.03 0.12 -1.77 115.26 122.75 1qkq n ASN 105 Ca -0.18 -0.76 0.00 0.00 0.87 0.00 0.00 54.58 54.52 1qkq n ASN 105 Cb 0.47 -4.12 0.00 0.00 -1.02 0.00 0.00 39.78 35.12 1qkq n ASN 105 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1qkq n GLY 106 N -1.68 0.46 3.21 7.41 0.00 -1.26 -5.03 105.19 108.31 1qkq n GLY 106 Ca -0.07 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.62 1qkq n GLY 106 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1qkq s GLN 107 N -0.31 3.05 0.14 1.61 0.74 -0.73 -5.07 119.66 119.09 1qkq s GLN 107 Ca 0.00 -0.87 -0.32 0.00 0.05 0.00 0.00 55.36 54.22 1qkq s GLN 107 Cb 0.00 -2.33 -0.12 0.00 1.10 0.00 0.00 33.01 31.66 1qkq s GLN 107 CO 0.00 0.14 1.76 0.45 -0.55 0.00 0.00 175.29 177.09 1qkq n SER 108 N 3.64 3.81 0.00 6.67 2.88 -1.26 -1.23 113.62 128.13 1qkq n SER 108 Ca -0.19 1.03 0.00 0.00 -1.33 0.00 0.00 58.87 58.37 1qkq n SER 108 Cb 0.53 -1.52 0.00 0.00 -0.75 0.00 0.00 64.21 62.47 1qkq n SER 108 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1qkq n SER 109 N 4.79 2.82 -3.68 -3.46 7.64 -0.22 -4.90 113.62 116.61 1qkq n SER 109 Ca 0.18 0.00 -0.13 0.00 1.01 0.00 0.00 58.87 59.93 1qkq n SER 109 Cb 0.34 0.29 -0.07 0.00 -1.01 0.00 0.00 64.21 63.77 1qkq n SER 109 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1qkq s TYR 110 N -1.55 -0.25 0.04 1.43 1.51 -1.07 -4.97 117.35 112.50 1qkq s TYR 110 Ca 0.00 0.23 0.00 0.00 -1.01 0.00 0.00 57.07 56.29 1qkq s TYR 110 Cb 0.00 0.20 -0.03 0.00 -0.11 0.00 0.00 41.96 42.02 1qkq s TYR 110 CO 0.00 -0.55 -0.05 0.95 -1.11 0.00 0.00 175.55 174.80 1qkq s THR 111 N -2.35 0.32 -0.16 -0.71 -4.23 -1.26 0.48 115.64 107.73 1qkq s THR 111 Ca -0.06 -1.34 -0.04 0.00 -1.18 0.00 0.00 61.69 59.06 1qkq s THR 111 Cb -0.01 -0.89 0.08 0.00 1.34 0.00 0.00 72.50 73.02 1qkq s THR 111 CO -0.02 -0.67 0.26 0.12 -0.54 0.00 0.00 174.62 173.78 1qkq s PHE 112 N -2.44 -0.41 0.19 3.99 5.36 -0.39 -4.96 117.98 119.32 1qkq s PHE 112 Ca -0.04 0.75 -0.31 0.00 -0.96 0.00 0.00 56.93 56.37 1qkq s PHE 112 Cb -0.03 -0.13 -0.10 0.00 -0.34 0.00 0.00 43.02 42.43 1qkq s PHE 112 CO -0.04 -0.45 1.46 -0.51 -1.46 0.00 0.00 175.22 174.22 1qkq s ASP 113 N 2.40 6.68 0.24 6.13 1.01 -1.26 -0.69 116.67 131.19 1qkq s ASP 113 Ca 0.04 2.56 -0.31 0.00 0.71 0.00 0.00 52.55 55.55 1qkq s ASP 113 Cb -0.13 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.06 1qkq s ASP 113 CO -0.10 -0.72 1.43 1.41 0.21 0.00 0.00 175.17 177.40 1qkq n HIS 114 N 3.20 2.23 -0.03 4.23 8.25 -1.10 -4.87 115.22 127.14 1qkq n HIS 114 Ca 0.10 0.41 0.01 0.00 -0.26 0.00 0.00 57.72 57.98 1qkq n HIS 114 Cb 0.40 -2.48 -0.09 0.00 1.12 0.00 0.00 29.99 28.95 1qkq n HIS 114 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1qkq n ARG 115 N 2.08 1.24 -4.06 -0.41 1.74 -1.26 -4.96 116.66 111.03 1qkq n ARG 115 Ca 0.11 -0.06 -0.14 0.00 -0.77 0.00 0.00 57.85 57.00 1qkq n ARG 115 Cb 0.32 -1.27 -0.13 0.00 -1.02 0.00 0.00 32.46 30.36 1qkq n ARG 115 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1qkq s ILE 116 N -2.54 0.32 0.34 0.55 1.01 -1.26 -5.12 121.20 114.50 1qkq s ILE 116 Ca -0.05 -0.39 -0.29 0.00 0.00 0.00 0.00 60.65 59.93 1qkq s ILE 116 Cb 0.05 -0.32 -0.12 0.00 0.01 0.00 0.00 42.46 42.09 1qkq s ILE 116 CO 0.45 -0.05 1.45 2.29 0.00 0.00 0.00 174.94 179.08 1qkq n LYS 117 N 2.59 2.48 0.21 2.79 2.85 -1.26 -4.85 118.16 122.97 1qkq n LYS 117 Ca -0.15 0.87 0.17 0.00 -1.05 0.00 0.00 58.31 58.15 1qkq n LYS 117 Cb 0.58 -2.57 0.84 0.00 -0.65 0.00 0.00 35.03 33.23 1qkq n LYS 117 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 177.40 176.00 1qkq h PRO 118 N 3.32 0.00 0.00 -1.58 0.11 -1.98 -1.69 132.00 130.18 1qkq h PRO 118 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1qkq h PRO 118 Cb 1.25 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.36 1qkq h PRO 118 CO 0.68 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.86 1qkq n GLU 119 N -3.73 0.10 0.16 1.05 4.71 -1.23 -1.97 120.64 119.73 1qkq n GLU 119 Ca 0.01 0.46 0.13 0.00 -0.01 0.00 0.00 57.16 57.75 1qkq n GLU 119 Cb 0.32 -1.74 0.32 0.00 -1.01 0.00 0.00 31.44 29.33 1qkq n GLU 119 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1qkq h ALA 120 N 2.19 1.00 -2.76 0.62 0.00 -1.62 -3.46 119.26 115.23 1qkq h ALA 120 Ca 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 54.91 54.39 1qkq h ALA 120 Cb 0.16 0.00 0.05 0.00 0.00 0.00 0.00 17.79 18.00 1qkq h ALA 120 CO 0.00 0.00 0.66 0.08 0.00 0.00 0.00 179.25 179.99 1qkq s VAL 121 N -3.17 2.94 0.00 0.00 1.01 -0.83 -4.35 120.40 116.00 1qkq s VAL 121 Ca 0.09 0.83 0.00 0.00 0.00 0.00 0.00 61.98 62.90 1qkq s VAL 121 Cb 0.09 -3.53 0.00 0.00 0.00 0.00 0.00 36.38 32.94 1qkq s VAL 121 CO 0.62 0.15 0.00 0.29 0.00 0.00 0.00 175.10 176.16 1qkq n LYS 122 N 1.93 3.31 -3.69 2.72 5.02 0.79 -4.49 118.16 123.74 1qkq n LYS 122 Ca 0.04 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.19 1qkq n LYS 122 Cb 0.42 -0.48 -0.08 0.00 -0.02 0.00 0.00 35.03 34.87 1qkq n LYS 122 CO 0.00 0.00 0.00 1.41 -0.52 0.00 0.00 177.40 178.29 1qkq s MET 123 N -0.75 0.81 -0.05 1.97 0.00 -1.08 -0.89 119.30 119.31 1qkq s MET 123 Ca 0.00 -0.12 0.03 0.00 0.00 0.00 0.00 55.69 55.61 1qkq s MET 123 Cb 0.00 0.36 0.00 0.00 0.00 0.00 0.00 34.83 35.20 1qkq s MET 123 CO 0.00 -0.24 -0.15 0.08 0.00 0.00 0.00 175.02 174.71 1qkq s VAL 124 N -1.51 1.32 -0.08 10.11 1.01 -0.31 -0.11 120.40 130.83 1qkq s VAL 124 Ca -0.11 -0.63 0.03 0.00 0.00 0.00 0.00 61.98 61.27 1qkq s VAL 124 Cb -0.03 -1.15 0.01 0.00 0.00 0.00 0.00 36.38 35.20 1qkq s VAL 124 CO 0.04 0.39 -0.18 -1.58 0.00 0.00 0.00 175.10 173.77 1qkq s GLN 125 N 0.28 2.34 -0.16 2.72 0.74 -0.23 -1.46 119.66 123.89 1qkq s GLN 125 Ca -0.08 -0.65 0.01 0.00 0.05 0.00 0.00 55.36 54.69 1qkq s GLN 125 Cb -0.13 -1.84 0.01 0.00 1.10 0.00 0.00 33.01 32.15 1qkq s GLN 125 CO 0.03 0.12 -0.18 0.08 -0.55 0.00 0.00 175.29 174.79 1qkq s VAL 126 N 0.46 2.39 0.00 1.34 1.01 0.29 -1.18 120.40 124.72 1qkq s VAL 126 Ca -0.16 -0.86 0.00 0.00 0.00 0.00 0.00 61.98 60.96 1qkq s VAL 126 Cb -0.17 -1.99 0.00 0.00 0.00 0.00 0.00 36.38 34.22 1qkq s VAL 126 CO 0.06 0.53 0.00 -2.67 0.00 0.00 0.00 175.10 173.02 1qkq n TRP 127 N 4.17 -0.67 -1.73 5.22 4.27 -0.02 -0.78 117.44 127.91 1qkq n TRP 127 Ca -0.20 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.41 1qkq n TRP 127 Cb 0.51 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 30.46 1qkq n TRP 127 CO 0.00 0.00 0.00 0.54 -2.29 0.00 0.00 177.69 175.94 1qkq n ARG 128 N 0.00 0.00 -1.38 -2.67 5.12 -1.26 -0.99 116.66 115.48 1qkq n ARG 128 Ca 0.00 0.00 -0.39 0.00 -1.93 0.00 0.00 57.85 55.53 1qkq n ARG 128 Cb 0.00 0.00 -0.02 0.00 -1.16 0.00 0.00 32.46 31.28 1qkq n ARG 128 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 1qkq n ASP 129 N 0.38 7.90 -3.98 0.55 8.00 0.11 -4.89 116.55 124.61 1qkq n ASP 129 Ca 0.00 -2.61 -0.08 0.00 0.71 0.00 0.00 54.79 52.80 1qkq n ASP 129 Cb 0.00 -1.57 -0.09 0.00 -0.02 0.00 0.00 41.12 39.44 1qkq n ASP 129 CO 0.00 0.00 0.00 0.27 -0.39 0.00 0.00 177.20 177.08 1qkq s ILE 130 N 2.36 0.17 -0.10 0.53 -4.36 -1.26 -1.49 121.20 117.05 1qkq s ILE 130 Ca 0.66 -1.51 -0.03 0.00 -0.26 0.00 0.00 60.65 59.51 1qkq s ILE 130 Cb 0.17 -1.49 -0.03 0.00 1.25 0.00 0.00 42.46 42.36 1qkq s ILE 130 CO -0.06 -0.77 0.03 -0.94 0.24 0.00 0.00 174.94 173.44 1qkq s SER 131 N -2.90 5.42 -0.19 4.36 1.04 -0.38 -4.86 113.70 116.18 1qkq s SER 131 Ca 0.08 0.17 -0.04 0.00 0.48 0.00 0.00 55.95 56.64 1qkq s SER 131 Cb 0.06 -1.62 -0.02 0.00 0.10 0.00 0.00 66.02 64.54 1qkq s SER 131 CO -0.09 0.35 -0.02 -0.22 0.98 0.00 0.00 173.24 174.24 1qkq s LEU 132 N -0.72 3.15 -0.12 2.42 2.96 -1.26 -1.98 118.68 123.13 1qkq s LEU 132 Ca 0.12 -0.24 0.14 0.00 -0.22 0.00 0.00 54.13 53.92 1qkq s LEU 132 Cb -0.12 -1.79 -0.20 0.00 0.50 0.00 0.00 46.19 44.59 1qkq s LEU 132 CO 0.02 0.07 0.12 0.35 -1.32 0.00 0.00 176.35 175.59 1qkq n THR 133 N 4.23 0.78 -3.72 3.68 -2.24 0.15 -1.66 114.28 115.49 1qkq n THR 133 Ca -0.17 -0.56 -0.12 0.00 -2.27 0.00 0.00 64.05 60.92 1qkq n THR 133 Cb 0.52 -0.44 -0.11 0.00 -2.10 0.00 0.00 70.33 68.20 1qkq n THR 133 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 1qkq s LYS 134 N -2.53 0.39 -0.05 -0.78 2.47 -0.87 -4.74 119.74 113.63 1qkq s LYS 134 Ca -0.07 0.63 -0.02 0.00 -1.56 0.00 0.00 55.97 54.96 1qkq s LYS 134 Cb 0.06 0.08 0.03 0.00 -1.46 0.00 0.00 37.83 36.53 1qkq s LYS 134 CO 0.62 -0.11 0.03 0.12 0.16 0.00 0.00 175.35 176.17 1qkq s PHE 135 N 0.82 0.33 -0.05 4.03 2.19 -1.26 -0.57 117.98 123.47 1qkq s PHE 135 Ca -0.05 0.07 -0.04 0.00 0.33 0.00 0.00 56.93 57.25 1qkq s PHE 135 Cb -0.06 -0.62 0.02 0.00 -1.31 0.00 0.00 43.02 41.05 1qkq s PHE 135 CO -0.06 -0.25 0.13 1.21 1.83 0.00 0.00 175.22 178.08 1qkq s ASN 136 N 2.08 -0.11 -0.15 6.13 3.84 -0.35 -5.00 114.94 121.38 1qkq s ASN 136 Ca 0.05 0.26 -0.00 0.00 0.21 0.00 0.00 52.86 53.37 1qkq s ASN 136 Cb -0.12 0.21 -0.01 0.00 -0.55 0.00 0.00 41.25 40.78 1qkq s ASN 136 CO -0.04 -0.09 -0.13 -0.69 -2.79 0.00 0.00 177.10 173.36 1qkq s VAL 137 N 0.52 2.91 -0.29 -5.21 1.01 -1.26 -0.17 120.40 117.90 1qkq s VAL 137 Ca -0.04 -0.69 -0.27 0.00 0.00 0.00 0.00 61.98 60.98 1qkq s VAL 137 Cb -0.05 -2.24 0.01 0.00 0.00 0.00 0.00 36.38 34.10 1qkq s VAL 137 CO -0.02 0.51 0.98 -0.94 0.00 0.00 0.00 175.10 175.62 1qkq s SER 138 N 0.70 6.89 -0.55 3.32 1.04 0.19 -4.94 113.70 120.35 1qkq s SER 138 Ca -0.06 1.02 0.04 0.00 0.48 0.00 0.00 55.95 57.42 1qkq s SER 138 Cb -0.15 -2.50 0.39 0.00 0.10 0.00 0.00 66.02 63.86 1qkq s SER 138 CO 0.02 -0.74 1.23 -1.22 0.98 0.00 0.00 173.24 173.50 1qkq n TYR 139 N 6.52 3.47 0.43 5.02 4.01 -1.26 -4.20 117.16 131.15 1qkq n TYR 139 Ca 0.09 -3.18 0.11 0.00 -0.16 0.00 0.00 57.90 54.76 1qkq n TYR 139 Cb 0.47 -0.36 -0.12 0.00 -0.31 0.00 0.00 39.34 39.02 1qkq n TYR 139 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 1qkq n LEU 140 N -0.42 0.46 -4.77 7.72 4.32 -1.26 -4.97 117.00 118.07 1qkq n LEU 140 Ca 0.40 -0.17 -0.24 0.00 -0.02 0.00 0.00 56.01 55.98 1qkq n LEU 140 Cb 0.53 -0.02 -0.06 0.00 -1.62 0.00 0.00 43.42 42.26 1qkq n LEU 140 CO 0.36 0.09 -0.23 -0.54 -1.22 0.00 0.00 177.39 175.86 1qkq s LYS 141 N -3.29 2.77 0.00 3.23 1.02 -1.26 -5.20 119.74 117.01 1qkq s LYS 141 Ca -0.01 -1.04 0.00 0.00 0.02 0.00 0.00 55.97 54.94 1qkq s LYS 141 Cb 0.15 -2.51 0.00 0.00 -0.52 0.00 0.00 37.83 34.94 1qkq s LYS 141 CO 0.88 0.43 0.46 2.89 -0.92 0.00 0.00 175.35 179.09