#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kkp s PRO 12 N 0.00 3.71 -0.18 3.23 0.04 -1.26 -4.84 135.00 135.70 3kkp s PRO 12 Ca 0.00 1.36 -0.06 0.00 0.04 0.00 0.00 61.00 62.34 3kkp s PRO 12 Cb 0.00 -2.08 -0.03 0.00 0.04 0.00 0.00 34.50 32.43 3kkp s PRO 12 CO 0.00 -0.50 0.02 0.99 0.04 0.00 0.00 177.00 177.55 3kkp s THR 13 N -2.02 4.39 -0.24 1.26 2.01 -1.26 -1.04 115.64 118.74 3kkp s THR 13 Ca 0.67 -0.17 -0.06 0.00 0.31 0.00 0.00 61.69 62.44 3kkp s THR 13 Cb -0.17 -2.97 -0.02 0.00 0.01 0.00 0.00 72.50 69.36 3kkp s THR 13 CO 0.22 0.46 0.03 -0.31 -0.69 0.00 0.00 174.62 174.34 3kkp s TYR 14 N 0.51 3.05 -0.42 4.92 2.02 0.21 -4.98 117.35 122.65 3kkp s TYR 14 Ca 0.01 -0.66 -0.23 0.00 -0.37 0.00 0.00 57.07 55.82 3kkp s TYR 14 Cb -0.13 -2.20 0.02 0.00 -0.40 0.00 0.00 41.96 39.25 3kkp s TYR 14 CO 0.02 -0.45 0.78 0.15 -1.57 0.00 0.00 175.55 174.48 3kkp s LYS 15 N 1.56 3.53 -0.21 -0.62 1.02 -1.26 -1.10 119.74 122.66 3kkp s LYS 15 Ca 0.06 0.04 -0.05 0.00 0.02 0.00 0.00 55.97 56.04 3kkp s LYS 15 Cb -0.15 -3.89 -0.02 0.00 -0.52 0.00 0.00 37.83 33.25 3kkp s LYS 15 CO 0.01 -1.02 0.00 -0.51 -0.92 0.00 0.00 175.35 172.91 3kkp s LEU 16 N 3.22 3.22 -0.15 3.17 1.43 0.04 -0.40 118.68 129.22 3kkp s LEU 16 Ca 0.30 -0.24 -0.03 0.00 -1.03 0.00 0.00 54.13 53.14 3kkp s LEU 16 Cb -0.12 -1.82 -0.03 0.00 0.03 0.00 0.00 46.19 44.25 3kkp s LEU 16 CO 0.21 0.04 -0.05 -0.69 0.23 0.00 0.00 176.35 176.08 3kkp s VAL 17 N 1.17 3.80 -0.25 -1.59 1.01 -0.34 -0.30 120.40 123.89 3kkp s VAL 17 Ca 0.03 -0.39 -0.07 0.00 0.00 0.00 0.00 61.98 61.54 3kkp s VAL 17 Cb -0.14 -2.65 -0.03 0.00 0.00 0.00 0.00 36.38 33.55 3kkp s VAL 17 CO 0.01 0.50 0.08 -0.69 0.00 0.00 0.00 175.10 175.00 3kkp s VAL 18 N 0.29 4.35 0.32 2.92 1.01 -0.17 -0.75 120.40 128.37 3kkp s VAL 18 Ca -0.04 -0.17 0.06 0.00 0.00 0.00 0.00 61.98 61.84 3kkp s VAL 18 Cb -0.14 -3.04 -0.06 0.00 0.00 0.00 0.00 36.38 33.13 3kkp s VAL 18 CO 0.03 0.33 -0.02 0.68 0.00 0.00 0.00 175.10 176.12 3kkp s VAL 19 N 1.62 1.68 0.00 2.92 -7.23 -0.26 -2.34 120.40 116.79 3kkp s VAL 19 Ca 0.06 -2.08 0.00 0.00 -1.81 0.00 0.00 61.98 58.15 3kkp s VAL 19 Cb -0.15 -2.66 0.00 0.00 0.56 0.00 0.00 36.38 34.13 3kkp s VAL 19 CO 0.04 -0.16 0.00 0.61 -0.31 0.00 0.00 175.10 175.28 3kkp n GLY 20 N -0.71 3.76 3.64 2.32 0.00 -1.26 -0.71 105.19 112.24 3kkp n GLY 20 Ca -0.05 -1.53 -0.30 0.00 0.00 0.00 0.00 46.02 44.14 3kkp n GLY 20 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kkp s ASP 21 N 0.00 2.63 0.27 1.61 -0.00 -1.26 -4.32 116.67 115.60 3kkp s ASP 21 Ca 0.00 2.05 -0.30 0.00 -0.00 0.00 0.00 52.55 54.30 3kkp s ASP 21 Cb 0.00 -2.52 -0.13 0.00 -0.00 0.00 0.00 42.92 40.27 3kkp s ASP 21 CO 0.00 -3.26 1.30 0.61 -0.00 0.00 0.00 175.17 173.82 3kkp n GLY 22 N 0.24 0.52 2.37 0.21 0.00 -1.24 -3.12 105.19 104.17 3kkp n GLY 22 Ca 0.10 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.55 3kkp n GLY 22 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kkp n GLY 23 N 1.64 0.83 0.19 -0.02 0.00 -1.26 -4.91 105.19 101.66 3kkp n GLY 23 Ca 0.10 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.25 3kkp n GLY 23 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 3kkp h VAL 24 N 0.00 0.00 0.00 1.61 -1.51 -1.91 -3.47 116.25 110.97 3kkp h VAL 24 Ca 0.00 -0.72 0.00 0.00 -1.23 0.00 0.00 66.70 64.75 3kkp h VAL 24 Cb 0.00 1.69 0.00 0.00 -2.13 0.00 0.00 31.29 30.85 3kkp h VAL 24 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 177.57 176.95 3kkp n GLY 25 N 0.89 1.96 0.11 5.19 0.00 -1.26 -4.49 105.19 107.58 3kkp n GLY 25 Ca 0.04 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.93 3kkp n GLY 25 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kkp h LYS 26 N 0.00 -0.15 -0.67 1.61 1.57 -1.91 -0.08 116.57 116.94 3kkp h LYS 26 Ca 0.00 0.01 -0.08 0.00 -1.87 0.00 0.00 60.65 58.71 3kkp h LYS 26 Cb 0.00 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.32 3kkp h LYS 26 CO 0.00 -0.10 0.10 0.77 -0.57 0.00 0.00 179.45 179.65 3kkp h SER 27 N -0.16 1.08 -0.69 0.86 0.02 -1.95 -2.16 113.55 110.54 3kkp h SER 27 Ca -0.00 -0.27 0.03 0.00 -0.84 0.00 0.00 61.79 60.71 3kkp h SER 27 Cb 0.14 -0.29 -0.04 0.00 0.14 0.00 0.00 62.40 62.35 3kkp h SER 27 CO -0.00 1.07 0.43 0.00 -1.14 0.00 0.00 176.83 177.19 3kkp h ALA 28 N 1.05 0.90 -0.53 3.77 0.00 -1.91 0.23 119.26 122.77 3kkp h ALA 28 Ca 0.20 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.05 3kkp h ALA 28 Cb 0.46 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 3kkp h ALA 28 CO 0.02 0.21 0.18 -0.07 0.00 0.00 0.00 179.25 179.58 3kkp h LEU 29 N 0.85 0.75 -0.13 0.00 3.38 -0.88 -1.10 115.31 118.17 3kkp h LEU 29 Ca 0.28 -0.19 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 3kkp h LEU 29 Cb 0.02 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.56 3kkp h LEU 29 CO -0.11 0.74 0.05 0.74 0.09 0.00 0.00 178.44 179.95 3kkp h THR 30 N 0.72 1.16 -0.49 0.22 2.02 -0.77 -1.29 112.91 114.48 3kkp h THR 30 Ca 0.17 -0.50 -0.10 0.00 0.77 0.00 0.00 66.41 66.75 3kkp h THR 30 Cb 0.24 1.25 -0.02 0.00 -1.74 0.00 0.00 68.15 67.89 3kkp h THR 30 CO -0.01 0.15 -0.11 0.40 0.37 0.00 0.00 175.52 176.32 3kkp h ILE 31 N 0.04 1.26 -0.26 3.11 2.04 -0.54 -1.33 117.51 121.85 3kkp h ILE 31 Ca 0.04 -1.23 -0.00 0.00 1.00 0.00 0.00 64.86 64.68 3kkp h ILE 31 Cb 0.19 1.01 -0.01 0.00 -0.74 0.00 0.00 36.82 37.27 3kkp h ILE 31 CO -0.00 0.43 0.16 -0.61 0.00 0.00 0.00 178.15 178.12 3kkp h GLN 32 N 0.81 0.35 -0.39 2.37 5.75 -1.13 0.36 115.11 123.22 3kkp h GLN 32 Ca 0.13 -0.03 0.03 0.00 -0.15 0.00 0.00 58.65 58.63 3kkp h GLN 32 Cb 0.64 -0.07 -0.04 0.00 1.07 0.00 0.00 27.48 29.08 3kkp h GLN 32 CO 0.04 0.28 0.18 0.35 -2.65 0.00 0.00 178.83 177.03 3kkp h PHE 33 N 0.32 0.34 0.11 3.99 -0.00 -0.85 -1.53 116.94 119.32 3kkp h PHE 33 Ca 0.09 0.02 -0.33 0.00 -0.00 0.00 0.00 57.97 57.75 3kkp h PHE 33 Cb 0.02 -0.09 -0.02 0.00 -0.00 0.00 0.00 35.95 35.86 3kkp h PHE 33 CO -0.05 0.17 -1.78 0.74 -0.00 0.00 0.00 178.31 177.39 3kkp h PHE 34 N 0.38 0.42 -0.01 0.41 0.04 -1.20 -3.41 116.94 113.57 3kkp h PHE 34 Ca 0.17 -0.30 0.00 0.00 2.80 0.00 0.00 57.97 60.64 3kkp h PHE 34 Cb 0.09 -0.02 0.00 0.00 2.20 0.00 0.00 35.95 38.23 3kkp h PHE 34 CO -0.11 1.70 -0.38 1.04 -0.60 0.00 0.00 178.31 179.96 3kkp n GLN 35 N -3.71 2.40 -3.34 1.51 1.13 0.12 -5.01 117.38 110.48 3kkp n GLN 35 Ca -0.31 -0.41 -0.24 0.00 -1.94 0.00 0.00 57.00 54.11 3kkp n GLN 35 Cb 0.97 -1.12 0.05 0.00 0.11 0.00 0.00 30.24 30.25 3kkp n GLN 35 CO 0.00 0.00 0.00 1.63 -1.44 0.00 0.00 177.06 177.25 3kkp n LYS 36 N -0.64 -6.06 -3.99 -1.09 5.02 -0.57 -4.96 118.16 105.87 3kkp n LYS 36 Ca 0.04 0.83 -0.09 0.00 -2.02 0.00 0.00 58.31 57.07 3kkp n LYS 36 Cb 0.23 -5.76 -0.10 0.00 -0.02 0.00 0.00 35.03 29.38 3kkp n LYS 36 CO 0.00 0.00 0.00 -1.50 -0.52 0.00 0.00 177.40 175.38 3kkp s ILE 37 N -3.23 0.15 0.21 -0.18 2.07 -1.25 -5.00 121.20 113.96 3kkp s ILE 37 Ca 0.45 -1.20 -0.26 0.00 -1.41 0.00 0.00 60.65 58.23 3kkp s ILE 37 Cb -0.20 -0.81 -0.08 0.00 0.13 0.00 0.00 42.46 41.49 3kkp s ILE 37 CO 0.56 -0.66 0.82 0.12 -1.91 0.00 0.00 174.94 173.87 3kkp s PHE 38 N -2.48 3.87 0.31 3.50 5.36 -1.26 -3.31 117.98 123.96 3kkp s PHE 38 Ca -0.06 1.68 0.06 0.00 -0.96 0.00 0.00 56.93 57.65 3kkp s PHE 38 Cb -0.02 -2.81 0.72 0.00 -0.34 0.00 0.00 43.02 40.56 3kkp s PHE 38 CO -0.04 0.45 1.79 -0.24 -1.46 0.00 0.00 175.22 175.72 3kkp h VAL 39 N 3.14 0.75 -0.06 3.12 3.04 -1.88 0.86 116.25 125.22 3kkp h VAL 39 Ca -0.47 -0.27 0.01 0.00 -1.01 0.00 0.00 66.70 64.96 3kkp h VAL 39 Cb 1.20 -0.11 -0.00 0.00 -2.01 0.00 0.00 31.29 30.37 3kkp h VAL 39 CO 0.66 0.15 0.04 0.44 -1.01 0.00 0.00 177.57 177.85 3kkp h ASP 40 N 0.80 0.03 0.09 3.17 5.19 -2.00 -2.23 116.42 121.46 3kkp h ASP 40 Ca 0.56 -0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.96 3kkp h ASP 40 Cb 0.82 -0.01 0.00 0.00 0.18 0.00 0.00 39.33 40.33 3kkp h ASP 40 CO -0.34 0.02 -0.33 0.47 -3.12 0.00 0.00 179.24 175.94 3kkp n ASP 41 N -4.53 1.64 -4.79 6.45 8.00 0.27 -4.97 116.55 118.63 3kkp n ASP 41 Ca -0.02 -1.29 -0.38 0.00 0.71 0.00 0.00 54.79 53.81 3kkp n ASP 41 Cb 0.12 0.28 -0.06 0.00 -0.02 0.00 0.00 41.12 41.44 3kkp n ASP 41 CO 0.00 0.00 0.00 -0.47 -0.39 0.00 0.00 177.20 176.34 3kkp s TYR 42 N -2.43 3.80 -0.43 1.24 5.04 -0.84 -4.97 117.35 118.76 3kkp s TYR 42 Ca 0.23 1.59 -0.07 0.00 -2.44 0.00 0.00 57.07 56.38 3kkp s TYR 42 Cb 0.19 -2.75 0.11 0.00 0.35 0.00 0.00 41.96 39.86 3kkp s TYR 42 CO 0.52 0.42 0.27 0.34 -1.34 0.00 0.00 175.55 175.76 3kkp s ASP 43 N -1.37 5.50 0.00 4.32 2.15 -1.26 -4.95 116.67 121.06 3kkp s ASP 43 Ca 0.40 -1.87 0.22 0.00 0.43 0.00 0.00 52.55 51.73 3kkp s ASP 43 Cb -0.21 -1.93 1.27 0.00 -0.30 0.00 0.00 42.92 41.76 3kkp s ASP 43 CO 0.24 -0.60 1.71 -0.81 -0.17 0.00 0.00 175.17 175.55 3kkp n PRO 44 N 4.78 0.59 -0.25 4.34 -0.04 -1.26 -3.88 135.00 139.28 3kkp n PRO 44 Ca -0.06 0.02 0.05 0.00 -0.04 0.00 0.00 63.50 63.47 3kkp n PRO 44 Cb 0.41 -1.50 0.16 0.00 -0.04 0.00 0.00 33.50 32.54 3kkp n PRO 44 CO 0.00 0.00 0.00 1.15 -0.04 0.00 0.00 175.50 176.61 3kkp h THR 45 N 0.00 0.36 -0.61 0.52 2.02 -2.05 -1.88 112.91 111.28 3kkp h THR 45 Ca 0.00 -0.04 -0.10 0.00 0.77 0.00 0.00 66.41 67.04 3kkp h THR 45 Cb 0.06 0.23 -0.06 0.00 -1.74 0.00 0.00 68.15 66.64 3kkp h THR 45 CO 0.00 0.02 0.12 2.30 0.37 0.00 0.00 175.52 178.34 3kkp n ILE 46 N -5.32 2.63 -2.04 3.11 -5.35 -1.25 -5.00 119.36 106.14 3kkp n ILE 46 Ca 0.14 -1.38 -0.34 0.00 -0.27 0.00 0.00 62.75 60.90 3kkp n ILE 46 Cb 0.48 -0.35 0.02 0.00 -1.74 0.00 0.00 39.64 38.05 3kkp n ILE 46 CO 0.00 0.00 0.00 -1.83 -1.76 0.00 0.00 176.55 172.96 3kkp s GLU 47 N -2.70 3.12 0.00 6.28 -1.05 -0.71 -5.07 118.70 118.57 3kkp s GLU 47 Ca 0.50 1.51 0.00 0.00 -0.15 0.00 0.00 54.97 56.84 3kkp s GLU 47 Cb 0.39 -1.98 0.00 0.00 -0.44 0.00 0.00 34.13 32.10 3kkp s GLU 47 CO 0.14 -1.02 0.00 -0.25 0.95 0.00 0.00 175.26 175.08 3kkp n ASP 48 N -1.79 0.74 -4.76 0.83 8.00 -1.26 -5.16 116.55 113.16 3kkp n ASP 48 Ca 0.11 -0.59 -0.31 0.00 0.71 0.00 0.00 54.79 54.71 3kkp n ASP 48 Cb 0.51 0.00 0.10 0.00 -0.02 0.00 0.00 41.12 41.71 3kkp n ASP 48 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 3kkp s SER 49 N -0.17 4.30 -0.79 -2.24 1.04 -1.26 -4.96 113.70 109.61 3kkp s SER 49 Ca 0.00 1.85 -0.18 0.00 0.48 0.00 0.00 55.95 58.10 3kkp s SER 49 Cb 0.00 -2.52 0.13 0.00 0.10 0.00 0.00 66.02 63.73 3kkp s SER 49 CO 0.00 -2.17 0.94 -0.31 0.98 0.00 0.00 173.24 172.68 3kkp s TYR 50 N -2.88 3.14 -0.03 5.02 1.51 -1.26 -4.99 117.35 117.86 3kkp s TYR 50 Ca 0.62 -1.28 0.01 0.00 -1.01 0.00 0.00 57.07 55.41 3kkp s TYR 50 Cb -0.18 -4.14 0.02 0.00 -0.11 0.00 0.00 41.96 37.55 3kkp s TYR 50 CO 0.56 -1.37 -0.03 -1.17 -1.11 0.00 0.00 175.55 172.43 3kkp s LEU 51 N 2.43 1.44 0.03 -1.29 0.20 -1.26 -0.97 118.68 119.25 3kkp s LEU 51 Ca 0.23 -0.09 -0.06 0.00 0.69 0.00 0.00 54.13 54.91 3kkp s LEU 51 Cb -0.12 -0.34 -0.01 0.00 -0.43 0.00 0.00 46.19 45.29 3kkp s LEU 51 CO -0.03 -0.04 0.10 -1.59 -0.29 0.00 0.00 176.35 174.50 3kkp s LYS 52 N 0.70 0.56 -0.20 1.98 -2.85 -0.67 -4.99 119.74 114.26 3kkp s LYS 52 Ca -0.08 -0.67 -0.12 0.00 -1.00 0.00 0.00 55.97 54.10 3kkp s LYS 52 Cb -0.11 0.22 -0.05 0.00 -2.06 0.00 0.00 37.83 35.83 3kkp s LYS 52 CO -0.00 -0.14 0.20 -1.01 0.10 0.00 0.00 175.35 174.50 3kkp s HIS 53 N -2.31 3.39 0.04 1.78 3.76 -1.26 -0.69 115.29 120.00 3kkp s HIS 53 Ca -0.07 0.38 -0.17 0.00 -0.15 0.00 0.00 55.06 55.05 3kkp s HIS 53 Cb -0.03 -2.27 0.03 0.00 1.11 0.00 0.00 32.58 31.42 3kkp s HIS 53 CO -0.03 0.18 0.37 -0.08 -0.85 0.00 0.00 174.74 174.33 3kkp s THR 54 N 0.69 0.06 -0.25 1.30 -1.32 -0.35 -4.99 115.64 110.79 3kkp s THR 54 Ca 0.11 -0.53 -0.10 0.00 -1.21 0.00 0.00 61.69 59.96 3kkp s THR 54 Cb -0.13 -0.93 -0.05 0.00 -1.51 0.00 0.00 72.50 69.88 3kkp s THR 54 CO 0.02 -0.29 0.16 -0.70 -2.21 0.00 0.00 174.62 171.60 3kkp s GLU 55 N -2.45 4.01 -0.13 7.08 2.12 -1.26 -1.00 118.70 127.06 3kkp s GLU 55 Ca -0.06 -0.30 -0.00 0.00 0.36 0.00 0.00 54.97 54.97 3kkp s GLU 55 Cb -0.01 -3.55 0.02 0.00 0.26 0.00 0.00 34.13 30.86 3kkp s GLU 55 CO -0.02 -0.01 -0.11 0.42 -0.54 0.00 0.00 175.26 175.00 3kkp s ILE 56 N 1.26 1.28 -1.41 -3.70 1.01 -0.63 -4.78 121.20 114.23 3kkp s ILE 56 Ca 0.07 -0.45 -0.05 0.00 0.00 0.00 0.00 60.65 60.22 3kkp s ILE 56 Cb -0.14 -1.25 0.03 0.00 0.01 0.00 0.00 42.46 41.11 3kkp s ILE 56 CO 0.06 0.41 0.77 0.47 0.00 0.00 0.00 174.94 176.64 3kkp n ASP 57 N 4.86 -2.36 -1.70 3.58 8.00 -1.26 -1.57 116.55 126.11 3kkp n ASP 57 Ca -0.14 -0.83 -0.18 0.00 0.71 0.00 0.00 54.79 54.34 3kkp n ASP 57 Cb 0.50 -3.85 -0.05 0.00 -0.02 0.00 0.00 41.12 37.70 3kkp n ASP 57 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3kkp n ASN 58 N -2.96 -5.23 -3.77 -2.24 3.02 -1.26 -4.97 115.26 97.85 3kkp n ASN 58 Ca -0.18 0.24 -0.27 0.00 -0.03 0.00 0.00 54.58 54.34 3kkp n ASN 58 Cb 0.62 -4.31 -0.17 0.00 -0.61 0.00 0.00 39.78 35.32 3kkp n ASN 58 CO 0.00 0.00 0.00 -1.10 -2.62 0.00 0.00 177.26 173.54 3kkp s GLN 59 N -4.15 0.80 0.35 3.52 -0.21 -0.61 -5.13 119.66 114.24 3kkp s GLN 59 Ca 0.00 -0.38 -0.27 0.00 0.02 0.00 0.00 55.36 54.73 3kkp s GLN 59 Cb 0.00 -1.94 -0.09 0.00 1.00 0.00 0.00 33.01 31.98 3kkp s GLN 59 CO 0.00 -0.56 1.18 -1.58 -2.12 0.00 0.00 175.29 172.21 3kkp s TRP 60 N 1.82 3.21 0.11 0.91 0.52 -1.26 -1.61 118.94 122.64 3kkp s TRP 60 Ca -0.00 1.56 -0.09 0.00 0.02 0.00 0.00 56.10 57.60 3kkp s TRP 60 Cb -0.16 -3.42 -0.00 0.00 -1.15 0.00 0.00 33.47 28.73 3kkp s TRP 60 CO -0.07 -1.21 0.21 0.00 0.02 0.00 0.00 176.95 175.89 3kkp s ALA 61 N -1.29 -0.16 -0.22 0.98 0.00 -0.17 -4.55 121.76 116.36 3kkp s ALA 61 Ca 0.52 -0.69 -0.07 0.00 0.00 0.00 0.00 51.96 51.71 3kkp s ALA 61 Cb -0.33 0.58 -0.04 0.00 0.00 0.00 0.00 23.12 23.34 3kkp s ALA 61 CO 0.42 -0.54 0.07 0.42 0.00 0.00 0.00 175.76 176.13 3kkp s ILE 62 N -3.89 4.56 -0.22 0.00 1.01 -0.20 -1.21 121.20 121.25 3kkp s ILE 62 Ca 0.08 -0.10 -0.06 0.00 0.00 0.00 0.00 60.65 60.57 3kkp s ILE 62 Cb 0.05 -3.09 -0.03 0.00 0.01 0.00 0.00 42.46 39.39 3kkp s ILE 62 CO -0.08 0.39 0.04 -0.76 0.00 0.00 0.00 174.94 174.53 3kkp s LEU 63 N 1.01 3.42 -0.31 2.97 1.02 0.14 -0.62 118.68 126.30 3kkp s LEU 63 Ca 0.04 -0.16 -0.01 0.00 0.02 0.00 0.00 54.13 54.02 3kkp s LEU 63 Cb -0.14 -1.89 0.06 0.00 0.02 0.00 0.00 46.19 44.24 3kkp s LEU 63 CO 0.03 0.04 0.00 -0.62 0.02 0.00 0.00 176.35 175.82 3kkp s ASP 64 N 1.17 4.84 -0.20 2.29 -1.08 -0.26 -1.67 116.67 121.76 3kkp s ASP 64 Ca 0.04 -1.42 -0.09 0.00 -0.52 0.00 0.00 52.55 50.55 3kkp s ASP 64 Cb -0.14 -1.69 -0.05 0.00 -1.46 0.00 0.00 42.92 39.58 3kkp s ASP 64 CO 0.02 -0.28 0.11 -0.69 0.52 0.00 0.00 175.17 174.85 3kkp s VAL 65 N 1.19 5.20 -0.31 1.11 1.01 -0.14 -0.78 120.40 127.68 3kkp s VAL 65 Ca -0.04 0.11 -0.05 0.00 0.00 0.00 0.00 61.98 62.00 3kkp s VAL 65 Cb -0.20 -3.37 0.03 0.00 0.00 0.00 0.00 36.38 32.84 3kkp s VAL 65 CO -0.02 0.44 0.06 -0.76 0.00 0.00 0.00 175.10 174.82 3kkp s LEU 66 N 0.43 4.00 -0.51 3.92 1.43 0.59 -4.40 118.68 124.14 3kkp s LEU 66 Ca 0.06 -1.00 -0.15 0.00 -1.03 0.00 0.00 54.13 52.01 3kkp s LEU 66 Cb -0.12 -1.83 0.11 0.00 0.03 0.00 0.00 46.19 44.38 3kkp s LEU 66 CO -0.01 -0.26 0.44 -0.62 0.23 0.00 0.00 176.35 176.14 3kkp s ASP 67 N 1.40 6.10 0.43 2.29 2.15 -1.26 -1.00 116.67 126.78 3kkp s ASP 67 Ca -0.01 -1.64 -0.23 0.00 0.43 0.00 0.00 52.55 51.10 3kkp s ASP 67 Cb -0.19 -2.17 -0.09 0.00 -0.30 0.00 0.00 42.92 40.18 3kkp s ASP 67 CO 0.01 -0.76 1.06 0.42 -0.17 0.00 0.00 175.17 175.73 3kkp s THR 68 N 1.58 3.68 0.24 1.71 -4.23 -0.99 -5.00 115.64 112.64 3kkp s THR 68 Ca 0.04 1.22 -0.30 0.00 -1.18 0.00 0.00 61.69 61.47 3kkp s THR 68 Cb -0.27 -3.60 -0.09 0.00 1.34 0.00 0.00 72.50 69.88 3kkp s THR 68 CO 0.04 -0.06 0.97 0.00 -0.54 0.00 0.00 174.62 175.03 3kkp s ALA 69 N -1.73 3.35 -0.48 3.99 0.00 -1.26 -4.88 121.76 120.75 3kkp s ALA 69 Ca 0.61 0.67 0.23 0.00 0.00 0.00 0.00 51.96 53.47 3kkp s ALA 69 Cb -0.21 -3.23 0.16 0.00 0.00 0.00 0.00 23.12 19.84 3kkp s ALA 69 CO 0.26 0.14 1.16 0.41 0.00 0.00 0.00 175.76 177.73 3kkp n GLY 70 N 1.46 -1.39 3.76 0.00 0.00 -1.26 -4.85 105.19 102.90 3kkp n GLY 70 Ca -0.02 -0.27 -0.40 0.00 0.00 0.00 0.00 46.02 45.33 3kkp n GLY 70 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3kkp s GLN 71 N -3.25 4.55 0.57 1.61 -2.07 -1.26 -3.60 119.66 116.20 3kkp s GLN 71 Ca 0.03 1.93 0.26 0.00 -1.82 0.00 0.00 55.36 55.76 3kkp s GLN 71 Cb 0.12 -3.15 1.58 0.00 -1.09 0.00 0.00 33.01 30.48 3kkp s GLN 71 CO 0.76 0.08 2.14 1.49 -1.32 0.00 0.00 175.29 178.45 3kkp h GLU 72 N 3.66 0.00 -1.02 9.60 4.57 -2.00 -1.48 114.58 127.92 3kkp h GLU 72 Ca -0.47 0.00 0.26 0.00 -1.18 0.00 0.00 59.36 57.96 3kkp h GLU 72 Cb 1.22 0.00 -0.08 0.00 -0.16 0.00 0.00 28.75 29.72 3kkp h GLU 72 CO 0.66 0.00 0.67 1.49 -1.18 0.00 0.00 179.01 180.65 3kkp h GLU 73 N 0.00 0.34 -2.93 1.92 4.81 -1.97 -3.34 114.58 113.41 3kkp h GLU 73 Ca 0.06 -0.02 -0.79 0.00 -0.13 0.00 0.00 59.36 58.48 3kkp h GLU 73 Cb 0.31 -0.08 -0.24 0.00 0.63 0.00 0.00 28.75 29.38 3kkp h GLU 73 CO -0.00 0.22 1.22 1.19 -0.73 0.00 0.00 179.01 180.92 3kkp n PHE 74 N -4.55 2.48 0.04 0.92 0.99 -0.56 -4.78 117.46 112.00 3kkp n PHE 74 Ca 0.24 -2.63 -0.09 0.00 -0.00 0.00 0.00 57.45 54.97 3kkp n PHE 74 Cb 0.87 -1.44 -0.13 0.00 -1.00 0.00 0.00 39.48 37.78 3kkp n PHE 74 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.76 177.42 3kkp h SER 75 N 5.26 0.05 -0.44 4.37 4.64 -1.85 -3.19 113.55 122.40 3kkp h SER 75 Ca 0.33 -0.07 -0.05 0.00 -0.47 0.00 0.00 61.79 61.52 3kkp h SER 75 Cb 0.55 -0.02 -0.02 0.00 -0.31 0.00 0.00 62.40 62.61 3kkp h SER 75 CO 1.39 1.06 0.06 0.00 -0.87 0.00 0.00 176.83 178.47 3kkp h ALA 76 N 0.93 0.59 0.01 5.18 0.00 -1.95 0.17 119.26 124.19 3kkp h ALA 76 Ca -0.12 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.56 3kkp h ALA 76 Cb 1.87 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 19.50 3kkp h ALA 76 CO 0.12 0.32 -0.01 1.98 0.00 0.00 0.00 179.25 181.66 3kkp h MET 77 N 0.60 -0.01 -0.57 0.00 -1.53 -1.98 -1.49 114.93 109.94 3kkp h MET 77 Ca 0.13 0.00 -0.02 0.00 -3.44 0.00 0.00 59.70 56.37 3kkp h MET 77 Cb 0.40 0.00 -0.03 0.00 -0.55 0.00 0.00 31.60 31.42 3kkp h MET 77 CO 0.01 0.14 0.28 -0.09 0.14 0.00 0.00 176.91 177.39 3kkp h ARG 78 N -0.17 0.82 0.31 0.39 2.43 -1.49 -0.42 114.38 116.24 3kkp h ARG 78 Ca -0.00 -0.12 -0.01 0.00 -0.81 0.00 0.00 59.98 59.04 3kkp h ARG 78 Cb 0.16 -0.15 -0.00 0.00 -0.42 0.00 0.00 29.97 29.56 3kkp h ARG 78 CO 0.00 0.66 -0.19 1.49 -1.51 0.00 0.00 179.97 180.43 3kkp h GLU 79 N 0.77 -0.46 -0.42 0.20 4.57 -0.62 -0.45 114.58 118.18 3kkp h GLU 79 Ca 0.20 0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.40 3kkp h GLU 79 Cb 0.11 0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 28.79 3kkp h GLU 79 CO -0.03 -0.31 0.23 0.37 -1.18 0.00 0.00 179.01 178.10 3kkp h GLN 80 N -0.48 0.58 -0.37 1.92 4.15 -1.14 -1.76 115.11 118.00 3kkp h GLN 80 Ca -0.03 -0.07 -0.01 0.00 0.77 0.00 0.00 58.65 59.31 3kkp h GLN 80 Cb 0.39 -0.11 -0.02 0.00 0.21 0.00 0.00 27.48 27.95 3kkp h GLN 80 CO 0.03 0.46 0.18 1.88 -1.93 0.00 0.00 178.83 179.45 3kkp h TYR 81 N 0.54 0.54 -0.27 3.99 0.99 -1.02 -2.51 116.97 119.23 3kkp h TYR 81 Ca 0.15 -0.03 0.02 0.00 2.00 0.00 0.00 58.73 60.87 3kkp h TYR 81 Cb 0.05 -0.17 -0.02 0.00 1.00 0.00 0.00 36.73 37.59 3kkp h TYR 81 CO -0.02 0.45 0.12 0.52 -0.00 0.00 0.00 178.16 179.23 3kkp h MET 82 N 0.47 0.25 -0.82 4.88 2.86 -0.94 -2.01 114.93 119.62 3kkp h MET 82 Ca 0.13 -0.02 0.11 0.00 -2.06 0.00 0.00 59.70 57.86 3kkp h MET 82 Cb 0.12 -0.06 -0.08 0.00 0.06 0.00 0.00 31.60 31.64 3kkp h MET 82 CO -0.02 0.17 0.45 0.00 1.06 0.00 0.00 176.91 178.57 3kkp h ARG 83 N 0.26 0.72 0.00 1.72 3.08 -1.07 -2.61 114.38 116.47 3kkp h ARG 83 Ca 0.11 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.12 3kkp h ARG 83 Cb 0.05 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 29.94 3kkp h ARG 83 CO -0.09 0.47 -0.49 0.25 -1.07 0.00 0.00 179.97 179.05 3kkp n THR 84 N -4.78 0.01 -2.23 2.04 -2.24 -0.97 -4.96 114.28 101.15 3kkp n THR 84 Ca 0.14 -0.01 -0.40 0.00 -2.27 0.00 0.00 64.05 61.52 3kkp n THR 84 Cb 0.31 0.21 -0.02 0.00 -2.10 0.00 0.00 70.33 68.73 3kkp n THR 84 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3kkp s GLY 85 N -3.02 2.95 0.16 3.38 0.00 -0.77 -4.84 107.32 105.18 3kkp s GLY 85 Ca 0.11 1.09 0.23 0.00 0.00 0.00 0.00 44.72 46.15 3kkp s GLY 85 CO 0.69 1.67 1.07 1.22 0.00 0.00 0.00 173.10 177.76 3kkp n ASP 86 N 0.49 0.76 -3.54 1.64 8.00 0.47 -4.99 116.55 119.37 3kkp n ASP 86 Ca 0.02 0.21 -0.07 0.00 0.71 0.00 0.00 54.79 55.65 3kkp n ASP 86 Cb 0.44 0.49 -0.02 0.00 -0.02 0.00 0.00 41.12 42.02 3kkp n ASP 86 CO 0.00 0.00 0.00 -0.83 -0.39 0.00 0.00 177.20 175.98 3kkp s GLY 87 N -4.14 -0.42 -0.01 0.44 0.00 -1.15 -4.57 107.32 97.48 3kkp s GLY 87 Ca 0.01 1.00 0.04 0.00 0.00 0.00 0.00 44.72 45.78 3kkp s GLY 87 CO 0.78 0.33 -0.14 -1.36 0.00 0.00 0.00 173.10 172.71 3kkp s PHE 88 N -3.02 1.22 -0.26 1.90 0.40 -0.38 -1.20 117.98 116.63 3kkp s PHE 88 Ca 0.06 -0.23 -0.12 0.00 -0.60 0.00 0.00 56.93 56.05 3kkp s PHE 88 Cb -0.01 -0.78 -0.05 0.00 0.51 0.00 0.00 43.02 42.69 3kkp s PHE 88 CO -0.07 -0.02 0.22 -0.51 0.70 0.00 0.00 175.22 175.53 3kkp s LEU 89 N -0.33 4.06 -0.43 -0.37 1.43 0.07 -1.31 118.68 121.80 3kkp s LEU 89 Ca 0.05 0.10 -0.15 0.00 -1.03 0.00 0.00 54.13 53.10 3kkp s LEU 89 Cb -0.05 -2.18 0.03 0.00 0.03 0.00 0.00 46.19 44.02 3kkp s LEU 89 CO -0.00 -0.03 0.33 -0.63 0.23 0.00 0.00 176.35 176.24 3kkp s ILE 90 N 1.54 5.25 -0.13 -0.59 1.01 -0.29 -1.11 121.20 126.88 3kkp s ILE 90 Ca 0.09 -0.75 -0.06 0.00 0.00 0.00 0.00 60.65 59.94 3kkp s ILE 90 Cb -0.15 -3.98 -0.04 0.00 0.01 0.00 0.00 42.46 38.30 3kkp s ILE 90 CO 0.09 -0.38 0.08 -0.69 0.00 0.00 0.00 174.94 174.03 3kkp s VAL 91 N 1.69 4.98 0.24 2.92 1.01 0.12 -0.62 120.40 130.74 3kkp s VAL 91 Ca 0.05 0.02 0.04 0.00 0.00 0.00 0.00 61.98 62.08 3kkp s VAL 91 Cb -0.20 -3.17 -0.05 0.00 0.00 0.00 0.00 36.38 32.95 3kkp s VAL 91 CO 0.09 0.57 0.01 -0.72 0.00 0.00 0.00 175.10 175.05 3kkp s TYR 92 N -0.55 1.62 -0.19 5.22 1.13 -0.28 -4.13 117.35 120.17 3kkp s TYR 92 Ca 0.11 -0.93 -0.08 0.00 -1.41 0.00 0.00 57.07 54.75 3kkp s TYR 92 Cb -0.12 -0.95 -0.04 0.00 -1.10 0.00 0.00 41.96 39.74 3kkp s TYR 92 CO 0.02 -0.04 0.09 0.45 -2.51 0.00 0.00 175.55 173.56 3kkp s SER 93 N -3.33 5.87 0.02 -0.18 0.15 -1.26 -0.64 113.70 114.33 3kkp s SER 93 Ca 0.30 0.15 0.11 0.00 0.70 0.00 0.00 55.95 57.21 3kkp s SER 93 Cb 0.06 -2.01 0.50 0.00 -1.71 0.00 0.00 66.02 62.85 3kkp s SER 93 CO 0.10 0.18 1.36 1.33 1.20 0.00 0.00 173.24 177.42 3kkp n VAL 94 N 3.48 1.25 1.19 4.45 0.24 -0.41 -1.51 118.33 127.01 3kkp n VAL 94 Ca -0.16 0.33 0.12 0.00 -2.04 0.00 0.00 64.34 62.59 3kkp n VAL 94 Cb 0.52 -1.16 0.25 0.00 -1.47 0.00 0.00 33.84 31.98 3kkp n VAL 94 CO 0.00 0.00 0.00 0.35 -2.14 0.00 0.00 176.83 175.04 3kkp n THR 95 N -1.56 0.00 -3.83 3.34 -2.24 -1.26 0.04 114.28 108.76 3kkp n THR 95 Ca 0.02 -0.27 -0.30 0.00 -2.27 0.00 0.00 64.05 61.24 3kkp n THR 95 Cb 0.13 0.88 -0.14 0.00 -2.10 0.00 0.00 70.33 69.09 3kkp n THR 95 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3kkp s ASP 96 N -2.28 4.20 0.26 3.42 -1.08 -0.57 -4.72 116.67 115.89 3kkp s ASP 96 Ca 0.27 -2.13 -0.04 0.00 -0.52 0.00 0.00 52.55 50.13 3kkp s ASP 96 Cb 0.19 -1.20 0.33 0.00 -1.46 0.00 0.00 42.92 40.79 3kkp s ASP 96 CO 0.45 -0.36 1.91 0.50 0.52 0.00 0.00 175.17 178.19 3kkp h LYS 97 N 7.51 1.24 -0.80 4.34 3.64 -1.86 -1.77 116.57 128.87 3kkp h LYS 97 Ca -0.08 -0.07 0.01 0.00 -1.27 0.00 0.00 60.65 59.24 3kkp h LYS 97 Cb 0.99 -0.28 -0.04 0.00 -0.41 0.00 0.00 32.23 32.49 3kkp h LYS 97 CO 0.51 0.82 0.53 0.00 -2.27 0.00 0.00 179.45 179.03 3kkp h ALA 98 N 1.41 1.45 -0.40 5.00 0.00 -1.94 -0.83 119.26 123.96 3kkp h ALA 98 Ca 0.40 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 55.21 3kkp h ALA 98 Cb 0.01 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 3kkp h ALA 98 CO -0.13 0.50 0.04 0.66 0.00 0.00 0.00 179.25 180.32 3kkp h SER 99 N 1.06 0.57 -0.19 0.00 4.64 -1.65 -1.05 113.55 116.92 3kkp h SER 99 Ca 0.30 -0.10 -0.07 0.00 -0.47 0.00 0.00 61.79 61.45 3kkp h SER 99 Cb -0.09 -0.15 -0.00 0.00 -0.31 0.00 0.00 62.40 61.85 3kkp h SER 99 CO -0.07 0.61 -0.14 0.15 -0.87 0.00 0.00 176.83 176.51 3kkp h PHE 100 N 0.59 0.52 -0.47 4.77 3.57 -1.16 -3.12 116.94 121.65 3kkp h PHE 100 Ca 0.13 -0.14 0.00 0.00 3.53 0.00 0.00 57.97 61.49 3kkp h PHE 100 Cb 0.31 -0.11 -0.02 0.00 2.79 0.00 0.00 35.95 38.91 3kkp h PHE 100 CO 0.01 0.77 0.31 0.93 -2.23 0.00 0.00 178.31 178.10 3kkp h GLU 101 N 0.12 0.61 0.00 1.11 5.08 -0.87 -1.75 114.58 118.87 3kkp h GLU 101 Ca 0.04 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3kkp h GLU 101 Cb 0.66 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.77 3kkp h GLU 101 CO 0.04 0.41 0.00 0.72 -1.00 0.00 0.00 179.01 179.17 3kkp n HIS 102 N -4.47 0.00 -0.33 4.33 8.25 -0.43 -3.00 115.22 119.58 3kkp n HIS 102 Ca 0.04 0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.58 3kkp n HIS 102 Cb 0.05 -0.46 0.25 0.00 1.12 0.00 0.00 29.99 30.95 3kkp n HIS 102 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 3kkp h VAL 103 N 0.00 0.81 -0.44 1.59 2.07 -1.29 -1.87 116.25 117.12 3kkp h VAL 103 Ca 0.00 -0.28 0.03 0.00 0.82 0.00 0.00 66.70 67.27 3kkp h VAL 103 Cb 0.25 -0.07 -0.03 0.00 -1.52 0.00 0.00 31.29 29.91 3kkp h VAL 103 CO 0.00 0.15 0.24 0.44 0.02 0.00 0.00 177.57 178.41 3kkp h ASP 104 N 0.81 0.36 -0.57 0.57 3.32 -1.75 -1.15 116.42 118.01 3kkp h ASP 104 Ca 0.50 0.02 -0.04 0.00 0.02 0.00 0.00 57.03 57.53 3kkp h ASP 104 Cb 0.62 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 40.09 3kkp h ASP 104 CO -0.32 0.26 0.21 -0.09 -1.72 0.00 0.00 179.24 177.58 3kkp h ARG 105 N 0.47 0.86 -0.76 3.56 2.43 -1.64 -1.67 114.38 117.63 3kkp h ARG 105 Ca 0.18 -0.17 -0.02 0.00 -0.81 0.00 0.00 59.98 59.17 3kkp h ARG 105 Cb 0.06 -0.13 -0.04 0.00 -0.42 0.00 0.00 29.97 29.44 3kkp h ARG 105 CO -0.11 0.76 0.39 0.74 -1.51 0.00 0.00 179.97 180.23 3kkp h PHE 106 N 0.79 1.08 -0.32 2.20 -1.00 -1.07 0.17 116.94 118.79 3kkp h PHE 106 Ca 0.19 -0.04 0.02 0.00 2.81 0.00 0.00 57.97 60.94 3kkp h PHE 106 Cb 0.23 -0.34 -0.02 0.00 3.61 0.00 0.00 35.95 39.43 3kkp h PHE 106 CO 0.01 0.78 0.18 1.25 -1.61 0.00 0.00 178.31 178.92 3kkp h HIS 107 N 1.07 0.33 -0.49 -0.55 2.76 -0.97 -1.32 115.15 115.97 3kkp h HIS 107 Ca 0.27 0.01 -0.10 0.00 -2.20 0.00 0.00 60.37 58.34 3kkp h HIS 107 Cb 0.08 -0.10 -0.02 0.00 1.55 0.00 0.00 27.41 28.92 3kkp h HIS 107 CO 0.01 0.19 -0.11 0.37 -1.30 0.00 0.00 177.93 177.09 3kkp h GLN 108 N 0.36 0.91 -0.52 5.26 4.15 -1.03 -2.58 115.11 121.67 3kkp h GLN 108 Ca 0.13 -0.32 -0.04 0.00 0.77 0.00 0.00 58.65 59.19 3kkp h GLN 108 Cb 0.02 -0.07 -0.02 0.00 0.21 0.00 0.00 27.48 27.62 3kkp h GLN 108 CO -0.07 0.97 0.17 1.25 -1.93 0.00 0.00 178.83 179.22 3kkp h LEU 109 N 0.82 0.74 -0.18 -2.39 5.85 -0.68 -0.95 115.31 118.52 3kkp h LEU 109 Ca 0.13 -0.20 0.00 0.00 0.84 0.00 0.00 57.88 58.66 3kkp h LEU 109 Cb 0.64 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.46 3kkp h LEU 109 CO 0.04 0.74 0.12 0.40 -0.34 0.00 0.00 178.44 179.40 3kkp h ILE 110 N 0.71 1.05 -0.23 4.05 2.04 -1.16 -0.97 117.51 123.00 3kkp h ILE 110 Ca 0.17 -0.11 -0.06 0.00 1.00 0.00 0.00 64.86 65.87 3kkp h ILE 110 Cb 0.25 0.80 -0.01 0.00 -0.74 0.00 0.00 36.82 37.12 3kkp h ILE 110 CO -0.01 0.05 -0.10 -0.07 0.00 0.00 0.00 178.15 178.02 3kkp h LEU 111 N 0.24 0.35 -0.20 1.44 3.38 -1.30 -1.49 115.31 117.74 3kkp h LEU 111 Ca 0.07 -0.08 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 3kkp h LEU 111 Cb -0.02 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 3kkp h LEU 111 CO -0.01 0.49 -0.02 -0.09 0.09 0.00 0.00 178.44 178.90 3kkp h ARG 112 N 0.35 0.37 -0.83 1.13 2.43 -0.86 0.31 114.38 117.27 3kkp h ARG 112 Ca 0.07 -0.13 -0.03 0.00 -0.81 0.00 0.00 59.98 59.09 3kkp h ARG 112 Cb 0.40 -0.03 -0.04 0.00 -0.42 0.00 0.00 29.97 29.89 3kkp h ARG 112 CO 0.02 0.59 0.41 0.28 -1.51 0.00 0.00 179.97 179.77 3kkp h VAL 113 N 0.10 1.25 0.00 0.20 2.07 -0.95 -2.82 116.25 116.11 3kkp h VAL 113 Ca 0.05 -0.69 0.00 0.00 0.82 0.00 0.00 66.70 66.88 3kkp h VAL 113 Cb 0.44 0.17 0.00 0.00 -1.52 0.00 0.00 31.29 30.38 3kkp h VAL 113 CO 0.01 0.30 -0.25 0.11 0.02 0.00 0.00 177.57 177.76 3kkp h LYS 114 N 1.18 0.00 -6.50 1.57 1.79 -1.24 -3.47 116.57 109.90 3kkp h LYS 114 Ca 0.29 0.00 -0.50 0.00 -2.18 0.00 0.00 60.65 58.26 3kkp h LYS 114 Cb 0.09 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 30.70 3kkp h LYS 114 CO -0.04 0.00 -0.90 -3.47 -1.08 0.00 0.00 179.45 173.96 3kkp n ASP 115 N -2.42 -0.89 -4.18 0.86 2.03 0.07 -5.00 116.55 107.01 3kkp n ASP 115 Ca 0.04 -1.03 -0.12 0.00 0.52 0.00 0.00 54.79 54.20 3kkp n ASP 115 Cb 0.46 -2.99 -0.10 0.00 -0.72 0.00 0.00 41.12 37.78 3kkp n ASP 115 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 3kkp s ARG 116 N -6.55 0.88 0.00 -0.67 1.81 -1.03 -5.06 118.95 108.32 3kkp s ARG 116 Ca 0.07 -1.32 0.23 0.00 -1.72 0.00 0.00 55.73 52.98 3kkp s ARG 116 Cb -0.03 -0.33 0.14 0.00 -0.45 0.00 0.00 34.95 34.28 3kkp s ARG 116 CO 0.89 0.01 1.16 0.39 -0.68 0.00 0.00 175.30 177.08 3kkp n GLU 117 N 0.03 0.14 -3.69 3.54 1.02 -1.26 -4.66 120.64 115.76 3kkp n GLU 117 Ca -0.12 -0.10 -0.11 0.00 -0.02 0.00 0.00 57.16 56.80 3kkp n GLU 117 Cb 0.60 -1.50 -0.06 0.00 -0.02 0.00 0.00 31.44 30.47 3kkp n GLU 117 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 3kkp s SER 118 N -2.93 -0.18 -0.16 1.62 1.04 -1.26 -5.09 113.70 106.73 3kkp s SER 118 Ca 0.11 -0.26 -0.28 0.00 0.48 0.00 0.00 55.95 55.99 3kkp s SER 118 Cb 0.17 0.43 0.09 0.00 0.10 0.00 0.00 66.02 66.81 3kkp s SER 118 CO 0.76 -0.75 0.81 0.12 0.98 0.00 0.00 173.24 175.16 3kkp s PHE 119 N -3.30 -0.60 -0.07 5.02 2.19 -1.26 -5.06 117.98 114.90 3kkp s PHE 119 Ca -0.00 1.23 -0.36 0.00 0.33 0.00 0.00 56.93 58.13 3kkp s PHE 119 Cb 0.01 0.38 -0.13 0.00 -1.31 0.00 0.00 43.02 41.96 3kkp s PHE 119 CO -0.08 -0.44 1.75 -2.30 1.83 0.00 0.00 175.22 175.98 3kkp n PRO 120 N 1.52 1.86 -3.69 10.12 -0.02 -1.26 -4.93 135.00 138.59 3kkp n PRO 120 Ca -0.15 0.68 -0.14 0.00 -2.02 0.00 0.00 63.50 61.86 3kkp n PRO 120 Cb 0.56 -2.46 -0.08 0.00 -0.02 0.00 0.00 33.50 31.51 3kkp n PRO 120 CO 0.00 0.00 0.00 -1.64 1.98 0.00 0.00 175.50 175.84 3kkp s MET 121 N 3.04 0.74 -0.02 -0.52 -1.94 -1.26 -1.25 119.30 118.10 3kkp s MET 121 Ca 0.91 0.07 0.04 0.00 -1.71 0.00 0.00 55.69 55.00 3kkp s MET 121 Cb -0.80 0.34 -0.00 0.00 2.01 0.00 0.00 34.83 36.38 3kkp s MET 121 CO 0.52 -0.20 -0.12 0.42 -0.01 0.00 0.00 175.02 175.63 3kkp s ILE 122 N -1.00 1.00 -0.18 2.53 1.01 -0.43 -4.18 121.20 119.96 3kkp s ILE 122 Ca -0.10 -0.51 -0.21 0.00 0.00 0.00 0.00 60.65 59.83 3kkp s ILE 122 Cb -0.04 -0.86 -0.03 0.00 0.01 0.00 0.00 42.46 41.55 3kkp s ILE 122 CO 0.05 0.29 0.63 -0.22 0.00 0.00 0.00 174.94 175.69 3kkp s LEU 123 N -0.08 4.16 -0.23 2.97 2.96 -0.34 -1.14 118.68 126.99 3kkp s LEU 123 Ca 0.01 0.86 0.01 0.00 -0.22 0.00 0.00 54.13 54.79 3kkp s LEU 123 Cb -0.07 -2.90 0.04 0.00 0.50 0.00 0.00 46.19 43.76 3kkp s LEU 123 CO 0.00 -0.25 -0.12 -0.69 -1.32 0.00 0.00 176.35 173.97 3kkp s VAL 124 N 1.77 2.38 -0.53 1.68 1.01 0.21 -1.52 120.40 125.40 3kkp s VAL 124 Ca 0.29 -1.23 -0.18 0.00 0.00 0.00 0.00 61.98 60.87 3kkp s VAL 124 Cb -0.16 -2.22 0.09 0.00 0.00 0.00 0.00 36.38 34.09 3kkp s VAL 124 CO 0.11 0.21 0.58 0.00 0.00 0.00 0.00 175.10 176.00 3kkp s ALA 125 N 1.23 3.48 0.33 5.51 0.00 -0.33 -1.12 121.76 130.86 3kkp s ALA 125 Ca -0.02 -2.12 0.04 0.00 0.00 0.00 0.00 51.96 49.86 3kkp s ALA 125 Cb -0.17 -3.33 -0.02 0.00 0.00 0.00 0.00 23.12 19.60 3kkp s ALA 125 CO -0.07 -2.05 0.49 1.21 0.00 0.00 0.00 175.76 175.33 3kkp s ASN 126 N 3.12 6.11 -0.24 0.00 2.47 0.18 -0.76 114.94 125.83 3kkp s ASN 126 Ca 0.09 0.10 0.00 0.00 0.42 0.00 0.00 52.86 53.47 3kkp s ASN 126 Cb -0.24 -1.63 0.00 0.00 -1.45 0.00 0.00 41.25 37.93 3kkp s ASN 126 CO 0.07 -0.35 0.00 0.29 -3.72 0.00 0.00 177.10 173.40 3kkp n LYS 127 N -1.68 -0.18 0.03 0.43 5.02 -0.61 -1.29 118.16 119.87 3kkp n LYS 127 Ca -0.03 0.38 0.07 0.00 -2.02 0.00 0.00 58.31 56.70 3kkp n LYS 127 Cb 0.57 -4.00 0.30 0.00 -0.02 0.00 0.00 35.03 31.88 3kkp n LYS 127 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3kkp n VAL 128 N -3.41 1.15 0.30 -0.18 0.24 -1.00 -1.42 118.33 114.01 3kkp n VAL 128 Ca -0.03 0.31 0.18 0.00 -2.04 0.00 0.00 64.34 62.76 3kkp n VAL 128 Cb 0.28 -1.15 0.92 0.00 -1.47 0.00 0.00 33.84 32.42 3kkp n VAL 128 CO 0.00 0.00 0.00 -2.24 -2.14 0.00 0.00 176.83 172.45 3kkp h ASP 129 N 0.00 0.00 -0.70 -1.34 2.03 -1.92 -3.34 116.42 111.15 3kkp h ASP 129 Ca 0.00 0.00 -0.73 0.00 -0.73 0.00 0.00 57.03 55.57 3kkp h ASP 129 Cb 0.21 0.00 -0.09 0.00 -0.83 0.00 0.00 39.33 38.63 3kkp h ASP 129 CO 0.00 0.04 2.69 0.18 -1.03 0.00 0.00 179.24 181.12 3kkp n LEU 130 N -3.32 7.16 -0.23 0.15 4.77 -0.51 -4.80 117.00 120.23 3kkp n LEU 130 Ca -0.02 -4.47 -0.04 0.00 -0.03 0.00 0.00 56.01 51.46 3kkp n LEU 130 Cb 0.18 -1.54 0.07 0.00 -2.33 0.00 0.00 43.42 39.80 3kkp n LEU 130 CO 0.25 1.45 1.13 0.24 -1.33 0.00 0.00 177.39 179.14 3kkp h MET 131 N 5.60 0.79 0.00 3.23 2.86 -1.85 -1.54 114.93 124.02 3kkp h MET 131 Ca 0.55 -0.05 0.00 0.00 -2.06 0.00 0.00 59.70 58.15 3kkp h MET 131 Cb 0.55 -0.18 0.00 0.00 0.06 0.00 0.00 31.60 32.03 3kkp h MET 131 CO 1.72 0.52 0.00 0.72 1.06 0.00 0.00 176.91 180.94 3kkp n HIS 132 N -4.69 0.51 0.83 -0.22 8.25 -1.26 -3.08 115.22 115.56 3kkp n HIS 132 Ca 0.06 0.16 0.09 0.00 -0.26 0.00 0.00 57.72 57.78 3kkp n HIS 132 Cb 0.08 -0.76 0.01 0.00 1.12 0.00 0.00 29.99 30.43 3kkp n HIS 132 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 3kkp n LEU 133 N -1.93 1.93 -4.72 2.41 4.77 -0.65 -5.00 117.00 113.82 3kkp n LEU 133 Ca 0.05 -0.80 -0.42 0.00 -0.03 0.00 0.00 56.01 54.81 3kkp n LEU 133 Cb 0.34 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.40 3kkp n LEU 133 CO 0.26 0.36 1.24 -0.60 -1.33 0.00 0.00 177.39 177.31 3kkp s ARG 134 N -2.06 4.20 -0.10 3.23 3.52 -0.81 -4.54 118.95 122.39 3kkp s ARG 134 Ca 0.17 2.40 0.05 0.00 -0.13 0.00 0.00 55.73 58.22 3kkp s ARG 134 Cb 0.15 -3.13 -0.10 0.00 -1.56 0.00 0.00 34.95 30.31 3kkp s ARG 134 CO 0.44 -0.61 -0.03 1.63 -0.81 0.00 0.00 175.30 175.92 3kkp n LYS 135 N 3.71 1.55 -3.70 5.12 5.02 0.11 -4.97 118.16 124.99 3kkp n LYS 135 Ca 0.13 0.03 -0.37 0.00 -2.02 0.00 0.00 58.31 56.08 3kkp n LYS 135 Cb 0.38 -1.24 -0.11 0.00 -0.02 0.00 0.00 35.03 34.05 3kkp n LYS 135 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kkp s VAL 136 N -2.23 5.06 0.64 -0.18 1.01 -0.61 -5.02 120.40 119.06 3kkp s VAL 136 Ca -0.09 0.08 -0.11 0.00 0.00 0.00 0.00 61.98 61.85 3kkp s VAL 136 Cb 0.03 -3.37 -0.03 0.00 0.00 0.00 0.00 36.38 33.02 3kkp s VAL 136 CO 0.34 0.33 1.04 0.42 0.00 0.00 0.00 175.10 177.22 3kkp s THR 137 N 1.30 4.47 0.19 3.92 -4.23 -1.26 -4.90 115.64 115.13 3kkp s THR 137 Ca 0.06 0.82 -0.12 0.00 -1.18 0.00 0.00 61.69 61.28 3kkp s THR 137 Cb -0.14 -3.71 0.11 0.00 1.34 0.00 0.00 72.50 70.10 3kkp s THR 137 CO 0.06 -1.03 1.74 -0.09 -0.54 0.00 0.00 174.62 174.76 3kkp h ARG 138 N -0.40 0.33 -0.13 3.99 2.43 -2.00 -1.99 114.38 116.62 3kkp h ARG 138 Ca -0.44 -0.02 -0.12 0.00 -0.81 0.00 0.00 59.98 58.59 3kkp h ARG 138 Cb 1.20 -0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 30.66 3kkp h ARG 138 CO 0.60 0.22 -0.44 -0.44 -1.51 0.00 0.00 179.97 178.40 3kkp h ASP 139 N 0.34 0.32 -0.54 -3.80 3.45 -1.99 -1.31 116.42 112.89 3kkp h ASP 139 Ca 0.26 -0.14 0.00 0.00 0.43 0.00 0.00 57.03 57.58 3kkp h ASP 139 Cb 0.31 -0.09 -0.03 0.00 -0.56 0.00 0.00 39.33 38.96 3kkp h ASP 139 CO -0.28 0.72 0.35 1.56 -1.57 0.00 0.00 179.24 180.01 3kkp h GLN 140 N 0.25 0.71 -0.38 3.56 4.20 -1.85 -0.00 115.11 121.60 3kkp h GLN 140 Ca 0.02 -0.05 -0.01 0.00 0.06 0.00 0.00 58.65 58.67 3kkp h GLN 140 Cb 0.88 -0.16 -0.02 0.00 0.30 0.00 0.00 27.48 28.48 3kkp h GLN 140 CO 0.07 0.49 0.20 0.78 -0.67 0.00 0.00 178.83 179.70 3kkp h GLY 141 N 0.73 0.57 1.26 3.46 0.00 -1.04 -1.96 103.07 106.08 3kkp h GLY 141 Ca 0.20 -0.27 -0.03 0.00 0.00 0.00 0.00 47.33 47.23 3kkp h GLY 141 CO -0.04 0.25 0.31 0.50 0.00 0.00 0.00 176.54 177.57 3kkp h LYS 142 N 0.48 0.96 -0.24 4.80 1.57 -1.01 -1.21 116.57 121.92 3kkp h LYS 142 Ca 0.13 -0.13 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 3kkp h LYS 142 Cb 0.08 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.20 3kkp h LYS 142 CO -0.02 0.75 0.12 1.49 -0.57 0.00 0.00 179.45 181.22 3kkp h GLU 143 N 0.96 0.35 -0.47 3.15 4.57 -0.79 -0.69 114.58 121.65 3kkp h GLU 143 Ca 0.23 -0.05 0.02 0.00 -1.18 0.00 0.00 59.36 58.38 3kkp h GLU 143 Cb 0.11 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 28.61 3kkp h GLU 143 CO -0.03 0.35 0.28 1.98 -1.18 0.00 0.00 179.01 180.41 3kkp h MET 144 N 0.26 0.54 -0.29 1.92 4.05 -0.94 -0.86 114.93 119.62 3kkp h MET 144 Ca 0.08 -0.03 -0.02 0.00 -0.28 0.00 0.00 59.70 59.46 3kkp h MET 144 Cb 0.11 -0.12 -0.01 0.00 -0.80 0.00 0.00 31.60 30.78 3kkp h MET 144 CO -0.01 0.36 0.12 0.00 0.23 0.00 0.00 176.91 177.60 3kkp h ALA 145 N 1.21 0.37 -0.49 0.39 0.00 -1.13 -3.03 119.26 116.57 3kkp h ALA 145 Ca 0.19 -0.12 -0.05 0.00 0.00 0.00 0.00 54.91 54.93 3kkp h ALA 145 Cb 0.01 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 3kkp h ALA 145 CO -0.09 -0.04 0.12 1.15 0.00 0.00 0.00 179.25 180.39 3kkp h THR 146 N 0.31 1.21 -0.90 0.00 2.02 -0.87 -1.22 112.91 113.47 3kkp h THR 146 Ca 0.10 -0.76 0.12 0.00 0.77 0.00 0.00 66.41 66.64 3kkp h THR 146 Cb 0.17 0.71 -0.07 0.00 -1.74 0.00 0.00 68.15 67.22 3kkp h THR 146 CO -0.01 0.28 0.58 0.50 0.37 0.00 0.00 175.52 177.24 3kkp h LYS 147 N 0.72 0.80 -0.37 6.66 3.64 -1.04 -1.51 116.57 125.47 3kkp h LYS 147 Ca 0.16 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 3kkp h LYS 147 Cb 0.27 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 31.91 3kkp h LYS 147 CO -0.00 0.53 0.00 0.66 -2.27 0.00 0.00 179.45 178.36 3kkp n TYR 148 N -4.55 0.47 -3.85 1.91 4.01 -0.77 -4.97 117.16 109.41 3kkp n TYR 148 Ca 0.16 -0.23 -0.27 0.00 -0.16 0.00 0.00 57.90 57.40 3kkp n TYR 148 Cb 0.37 0.00 0.02 0.00 -0.31 0.00 0.00 39.34 39.43 3kkp n TYR 148 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 3kkp n ASN 149 N 1.45 -3.12 -4.39 7.72 5.15 -0.55 -5.01 115.26 116.52 3kkp n ASN 149 Ca 0.19 -0.82 -0.23 0.00 -0.60 0.00 0.00 54.58 53.13 3kkp n ASN 149 Cb 0.60 -3.86 -0.11 0.00 -0.53 0.00 0.00 39.78 35.88 3kkp n ASN 149 CO 0.00 0.00 0.00 0.27 1.40 0.00 0.00 177.26 178.93 3kkp s ILE 150 N -3.48 2.10 0.70 -1.44 -4.36 -0.68 -5.02 121.20 109.01 3kkp s ILE 150 Ca 0.38 -2.12 -0.13 0.00 -0.26 0.00 0.00 60.65 58.51 3kkp s ILE 150 Cb -0.19 -2.06 0.02 0.00 1.25 0.00 0.00 42.46 41.48 3kkp s ILE 150 CO 0.83 -0.34 1.10 -2.84 0.24 0.00 0.00 174.94 173.93 3kkp s PRO 151 N -3.10 2.64 -0.04 0.37 0.02 -1.26 -4.29 135.00 129.34 3kkp s PRO 151 Ca 0.22 1.26 0.05 0.00 0.02 0.00 0.00 61.00 62.56 3kkp s PRO 151 Cb -0.05 -1.94 -0.01 0.00 0.02 0.00 0.00 34.50 32.52 3kkp s PRO 151 CO 0.10 -1.36 -0.20 -0.47 -0.33 0.00 0.00 177.00 174.74 3kkp s TYR 152 N -2.61 1.96 -0.06 6.54 5.04 -1.26 -1.19 117.35 125.77 3kkp s TYR 152 Ca 0.64 -0.53 -0.09 0.00 -2.44 0.00 0.00 57.07 54.65 3kkp s TYR 152 Cb -0.18 -1.30 0.02 0.00 0.35 0.00 0.00 41.96 40.85 3kkp s TYR 152 CO 0.48 -0.15 0.23 -1.50 -1.34 0.00 0.00 175.55 173.26 3kkp s ILE 153 N -0.15 0.03 -0.15 3.14 2.07 -0.58 -4.98 121.20 120.58 3kkp s ILE 153 Ca -0.01 -0.21 -0.08 0.00 -1.41 0.00 0.00 60.65 58.94 3kkp s ILE 153 Cb -0.11 -0.40 -0.04 0.00 0.13 0.00 0.00 42.46 42.04 3kkp s ILE 153 CO 0.02 -0.12 0.13 -1.61 -1.91 0.00 0.00 174.94 171.45 3kkp s GLU 154 N -0.40 3.69 0.14 3.50 2.02 -1.26 -1.19 118.70 125.20 3kkp s GLU 154 Ca -0.05 -0.18 0.03 0.00 0.02 0.00 0.00 54.97 54.79 3kkp s GLU 154 Cb -0.03 -3.25 -0.04 0.00 0.10 0.00 0.00 34.13 30.90 3kkp s GLU 154 CO 0.01 0.59 -0.08 0.95 0.02 0.00 0.00 175.26 176.76 3kkp s THR 155 N -0.50 0.96 -0.03 3.63 -4.23 0.06 -4.58 115.64 110.95 3kkp s THR 155 Ca 0.12 -2.01 -0.00 0.00 -1.18 0.00 0.00 61.69 58.62 3kkp s THR 155 Cb -0.12 -1.83 0.03 0.00 1.34 0.00 0.00 72.50 71.92 3kkp s THR 155 CO 0.02 -0.75 0.03 -0.55 -0.54 0.00 0.00 174.62 172.82 3kkp s SER 156 N -3.13 0.46 0.15 3.99 0.15 -0.87 -1.57 113.70 112.87 3kkp s SER 156 Ca 0.16 0.02 0.24 0.00 0.70 0.00 0.00 55.95 57.07 3kkp s SER 156 Cb 0.04 -0.15 0.35 0.00 -1.71 0.00 0.00 66.02 64.56 3kkp s SER 156 CO -0.01 -0.15 1.35 0.00 1.20 0.00 0.00 173.24 175.63 3kkp h ALA 157 N 7.56 0.63 -2.66 5.45 0.00 -1.90 0.74 119.26 129.08 3kkp h ALA 157 Ca -0.37 0.00 -0.50 0.00 0.00 0.00 0.00 54.91 54.04 3kkp h ALA 157 Cb 1.12 0.00 0.05 0.00 0.00 0.00 0.00 17.79 18.96 3kkp h ALA 157 CO 0.40 0.00 0.47 0.21 0.00 0.00 0.00 179.25 180.34 3kkp s LYS 158 N -3.18 3.99 0.19 0.00 2.20 -1.26 -4.68 119.74 117.00 3kkp s LYS 158 Ca 0.06 1.73 -0.30 0.00 -0.36 0.00 0.00 55.97 57.10 3kkp s LYS 158 Cb 0.13 -2.56 -0.09 0.00 -1.51 0.00 0.00 37.83 33.80 3kkp s LYS 158 CO 0.71 -0.34 1.34 -0.51 -0.36 0.00 0.00 175.35 176.19 3kkp s ASP 159 N -1.31 6.85 0.05 1.43 1.01 -1.26 -2.45 116.67 120.98 3kkp s ASP 159 Ca 0.59 2.43 -0.29 0.00 0.71 0.00 0.00 52.55 55.99 3kkp s ASP 159 Cb -0.28 -2.61 -0.04 0.00 1.01 0.00 0.00 42.92 41.00 3kkp s ASP 159 CO 0.34 -0.57 0.94 -2.16 0.21 0.00 0.00 175.17 173.93 3kkp s PRO 160 N 0.05 4.61 0.55 8.23 0.04 -1.26 -5.12 135.00 142.11 3kkp s PRO 160 Ca 0.58 1.38 -0.20 0.00 0.04 0.00 0.00 61.00 62.81 3kkp s PRO 160 Cb -0.37 -3.42 -0.05 0.00 0.04 0.00 0.00 34.50 30.70 3kkp s PRO 160 CO 0.38 0.09 1.20 -1.25 0.04 0.00 0.00 177.00 177.46 3kkp s PRO 161 N 0.48 3.21 -0.15 0.56 0.04 -1.03 -4.93 135.00 133.20 3kkp s PRO 161 Ca 0.48 1.82 0.02 0.00 0.04 0.00 0.00 61.00 63.36 3kkp s PRO 161 Cb -0.22 -2.07 0.02 0.00 0.04 0.00 0.00 34.50 32.27 3kkp s PRO 161 CO 0.28 -1.01 -0.19 -1.17 0.04 0.00 0.00 177.00 174.95 3kkp s LEU 162 N -3.76 1.99 -2.04 -3.56 2.96 0.25 -4.82 118.68 109.71 3kkp s LEU 162 Ca 0.73 -0.57 0.00 0.00 -0.22 0.00 0.00 54.13 54.07 3kkp s LEU 162 Cb -0.30 -1.36 0.00 0.00 0.50 0.00 0.00 46.19 45.03 3kkp s LEU 162 CO 0.34 0.03 0.00 0.59 -1.32 0.00 0.00 176.35 175.99 3kkp n ASN 163 N 4.34 -5.38 0.09 3.68 3.02 -1.26 -2.05 115.26 117.69 3kkp n ASN 163 Ca -0.20 0.45 -0.12 0.00 -0.03 0.00 0.00 54.58 54.68 3kkp n ASN 163 Cb 0.51 -4.58 -0.08 0.00 -0.61 0.00 0.00 39.78 35.01 3kkp n ASN 163 CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 3kkp h VAL 164 N 0.00 0.87 -0.68 2.41 2.07 -1.87 -1.20 116.25 117.85 3kkp h VAL 164 Ca -0.41 -0.88 -0.01 0.00 0.82 0.00 0.00 66.70 66.22 3kkp h VAL 164 Cb 1.28 1.35 -0.03 0.00 -1.52 0.00 0.00 31.29 32.37 3kkp h VAL 164 CO 0.58 0.18 0.38 0.44 0.02 0.00 0.00 177.57 179.18 3kkp h ASP 165 N -0.74 0.84 -1.00 0.57 3.45 -1.96 -2.72 116.42 114.86 3kkp h ASP 165 Ca -0.03 -0.09 0.06 0.00 0.43 0.00 0.00 57.03 57.41 3kkp h ASP 165 Cb 0.50 -0.21 -0.07 0.00 -0.56 0.00 0.00 39.33 39.00 3kkp h ASP 165 CO 0.04 0.68 0.65 0.50 -1.57 0.00 0.00 179.24 179.54 3kkp h LYS 166 N 0.92 1.15 -0.01 3.56 3.64 -1.95 -0.43 116.57 123.45 3kkp h LYS 166 Ca 0.24 -0.07 -0.00 0.00 -1.27 0.00 0.00 60.65 59.55 3kkp h LYS 166 Cb 0.02 -0.26 -0.00 0.00 -0.41 0.00 0.00 32.23 31.58 3kkp h LYS 166 CO -0.04 0.76 0.00 1.15 -2.27 0.00 0.00 179.45 179.06 3kkp h THR 167 N 1.19 1.07 -0.56 1.00 2.02 -0.90 0.31 112.91 117.04 3kkp h THR 167 Ca 0.43 -0.20 -0.11 0.00 0.77 0.00 0.00 66.41 67.29 3kkp h THR 167 Cb 0.14 1.19 -0.02 0.00 -1.74 0.00 0.00 68.15 67.72 3kkp h THR 167 CO -0.16 0.05 -0.06 -0.26 0.37 0.00 0.00 175.52 175.46 3kkp h PHE 168 N -0.07 1.15 -0.54 3.16 -1.00 -1.35 -2.18 116.94 116.11 3kkp h PHE 168 Ca 0.00 -0.22 -0.08 0.00 2.81 0.00 0.00 57.97 60.48 3kkp h PHE 168 Cb 0.08 -0.29 -0.02 0.00 3.61 0.00 0.00 35.95 39.33 3kkp h PHE 168 CO -0.05 1.05 0.04 0.45 -1.61 0.00 0.00 178.31 178.18 3kkp h HIS 169 N 0.92 1.00 -0.58 -0.55 3.86 -0.92 -2.59 115.15 116.30 3kkp h HIS 169 Ca 0.15 -0.16 -0.02 0.00 -1.16 0.00 0.00 60.37 59.19 3kkp h HIS 169 Cb 0.63 -0.27 -0.03 0.00 1.06 0.00 0.00 27.41 28.80 3kkp h HIS 169 CO 0.04 0.91 0.30 -0.44 0.86 0.00 0.00 177.93 179.60 3kkp h ASP 170 N 0.81 0.72 -0.64 2.45 3.45 -0.25 -1.02 116.42 121.94 3kkp h ASP 170 Ca 0.16 -0.06 -0.03 0.00 0.43 0.00 0.00 57.03 57.52 3kkp h ASP 170 Cb 0.48 -0.18 -0.03 0.00 -0.56 0.00 0.00 39.33 39.04 3kkp h ASP 170 CO 0.02 0.60 0.26 0.25 -1.57 0.00 0.00 179.24 178.80 3kkp h LEU 171 N 0.81 0.88 -0.76 1.55 5.85 -1.09 -0.31 115.31 122.24 3kkp h LEU 171 Ca 0.20 -0.16 0.00 0.00 0.84 0.00 0.00 57.88 58.76 3kkp h LEU 171 Cb 0.05 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 40.82 3kkp h LEU 171 CO -0.03 0.80 0.49 0.58 -0.34 0.00 0.00 178.44 179.94 3kkp h VAL 172 N 0.90 1.20 -0.60 1.05 2.07 -1.04 -1.16 116.25 118.67 3kkp h VAL 172 Ca 0.21 -0.40 0.03 0.00 0.82 0.00 0.00 66.70 67.37 3kkp h VAL 172 Cb 0.19 0.10 -0.04 0.00 -1.52 0.00 0.00 31.29 30.02 3kkp h VAL 172 CO -0.02 0.20 0.36 0.03 0.02 0.00 0.00 177.57 178.16 3kkp h ARG 173 N 1.04 0.68 -0.54 1.57 3.08 -0.61 -0.57 114.38 119.04 3kkp h ARG 173 Ca 0.28 -0.04 -0.01 0.00 0.07 0.00 0.00 59.98 60.28 3kkp h ARG 173 Cb -0.09 -0.15 -0.03 0.00 0.08 0.00 0.00 29.97 29.78 3kkp h ARG 173 CO -0.06 0.45 0.31 0.28 -1.07 0.00 0.00 179.97 179.88 3kkp h VAL 174 N 0.70 1.17 -0.72 2.04 2.07 -0.60 -1.97 116.25 118.94 3kkp h VAL 174 Ca 0.25 -0.42 0.02 0.00 0.82 0.00 0.00 66.70 67.37 3kkp h VAL 174 Cb 0.06 0.47 -0.04 0.00 -1.52 0.00 0.00 31.29 30.26 3kkp h VAL 174 CO -0.12 0.18 0.46 0.40 0.02 0.00 0.00 177.57 178.51 3kkp h ILE 175 N 0.72 1.13 0.00 4.57 2.04 -0.72 -2.39 117.51 122.87 3kkp h ILE 175 Ca 0.19 -0.32 -0.08 0.00 1.00 0.00 0.00 64.86 65.66 3kkp h ILE 175 Cb 0.02 0.13 -0.01 0.00 -0.74 0.00 0.00 36.82 36.22 3kkp h ILE 175 CO -0.03 0.17 -0.37 0.03 0.00 0.00 0.00 178.15 177.95 3kkp h ARG 176 N 0.92 0.00 -0.43 2.37 3.08 -0.78 -3.21 114.38 116.34 3kkp h ARG 176 Ca 0.28 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.33 3kkp h ARG 176 Cb -0.04 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.01 3kkp h ARG 176 CO -0.09 0.37 0.00 1.04 -1.07 0.00 0.00 179.97 180.22 3kkp n GLN 177 N -4.00 2.48 0.00 0.04 6.02 -0.77 -5.10 117.38 116.05 3kkp n GLN 177 Ca -0.02 -2.18 0.08 0.00 -0.01 0.00 0.00 57.00 54.88 3kkp n GLN 177 Cb 0.42 -1.41 0.50 0.00 1.02 0.00 0.00 30.24 30.77 3kkp n GLN 177 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05