#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu s SER 2 N 0.00 6.66 0.48 6.43 0.01 -1.26 -5.01 113.70 121.01 2kpu s SER 2 Ca 0.00 0.63 0.02 0.00 1.31 0.00 0.00 55.95 57.91 2kpu s SER 2 Cb 0.00 -2.55 0.01 0.00 0.21 0.00 0.00 66.02 63.69 2kpu s SER 2 CO 0.00 -1.20 0.69 -1.10 0.41 0.00 0.00 173.24 172.04 2kpu s GLN 3 N 4.35 2.85 0.28 12.44 -0.21 -1.26 -4.99 119.66 133.12 2kpu s GLN 3 Ca 0.49 -0.69 0.12 0.00 0.02 0.00 0.00 55.36 55.31 2kpu s GLN 3 Cb -0.09 -2.56 0.38 0.00 1.00 0.00 0.00 33.01 31.73 2kpu s GLN 3 CO 0.29 -0.42 1.61 1.15 -2.12 0.00 0.00 175.29 175.79 2kpu h THR 4 N 0.32 1.32 -3.14 -0.19 2.02 -2.10 -3.43 112.91 107.70 2kpu h THR 4 Ca -0.44 -2.09 -0.58 0.00 0.77 0.00 0.00 66.41 64.06 2kpu h THR 4 Cb 1.27 2.16 -0.04 0.00 -1.74 0.00 0.00 68.15 69.80 2kpu h THR 4 CO 0.54 0.58 -0.30 -0.76 0.37 0.00 0.00 175.52 175.95 2kpu s LEU 5 N -7.37 4.29 0.70 2.58 1.43 -1.26 -5.10 118.68 113.94 2kpu s LEU 5 Ca -0.01 0.64 -0.07 0.00 -1.03 0.00 0.00 54.13 53.66 2kpu s LEU 5 Cb 0.12 -3.21 0.05 0.00 0.03 0.00 0.00 46.19 43.18 2kpu s LEU 5 CO 0.75 0.09 1.02 -0.62 0.23 0.00 0.00 176.35 177.81 2kpu s ASP 6 N -2.25 4.94 0.12 2.29 -1.08 -1.26 -5.00 116.67 114.43 2kpu s ASP 6 Ca 0.39 0.57 0.23 0.00 -0.52 0.00 0.00 52.55 53.21 2kpu s ASP 6 Cb -0.12 -1.26 -0.02 0.00 -1.46 0.00 0.00 42.92 40.06 2kpu s ASP 6 CO 0.23 -1.53 0.97 0.54 0.52 0.00 0.00 175.17 175.89 2kpu n ARG 7 N -2.92 0.51 -3.85 4.34 1.74 -1.26 -4.66 116.66 110.56 2kpu n ARG 7 Ca 0.07 0.04 -0.33 0.00 -0.77 0.00 0.00 57.85 56.86 2kpu n ARG 7 Cb 0.60 -1.71 -0.12 0.00 -1.02 0.00 0.00 32.46 30.21 2kpu n ARG 7 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2kpu s ASP 8 N -4.78 4.85 0.11 0.55 1.01 -1.26 -2.80 116.67 114.36 2kpu s ASP 8 Ca -0.00 -2.69 -0.31 0.00 0.71 0.00 0.00 52.55 50.26 2kpu s ASP 8 Cb 0.12 -1.74 -0.08 0.00 1.01 0.00 0.00 42.92 42.23 2kpu s ASP 8 CO 0.81 -0.35 1.34 -2.84 0.21 0.00 0.00 175.17 174.34 2kpu s PRO 9 N 0.17 4.35 -0.80 8.23 0.02 -1.19 -4.80 135.00 140.98 2kpu s PRO 9 Ca 0.15 2.01 -0.17 0.00 0.02 0.00 0.00 61.00 63.02 2kpu s PRO 9 Cb -0.22 -3.26 0.16 0.00 0.02 0.00 0.00 34.50 31.20 2kpu s PRO 9 CO -0.03 -0.39 0.85 0.99 -0.33 0.00 0.00 177.00 178.09 2kpu s THR 10 N 1.01 5.16 -0.35 0.99 2.01 -1.26 -2.26 115.64 120.94 2kpu s THR 10 Ca 0.63 -1.85 -0.27 0.00 0.31 0.00 0.00 61.69 60.51 2kpu s THR 10 Cb -0.35 -4.56 0.02 0.00 0.01 0.00 0.00 72.50 67.61 2kpu s THR 10 CO 0.31 -1.19 0.97 -0.22 -0.69 0.00 0.00 174.62 173.80 2kpu s LEU 11 N 1.52 3.96 -0.58 4.42 2.96 -0.16 -4.80 118.68 126.01 2kpu s LEU 11 Ca 0.20 0.72 -0.19 0.00 -0.22 0.00 0.00 54.13 54.64 2kpu s LEU 11 Cb -0.12 -3.34 0.09 0.00 0.50 0.00 0.00 46.19 43.31 2kpu s LEU 11 CO -0.05 -0.86 0.71 -0.89 -1.32 0.00 0.00 176.35 173.93 2kpu s THR 12 N 3.54 4.78 0.56 3.68 2.01 -1.26 -1.13 115.64 127.82 2kpu s THR 12 Ca 0.40 -0.78 0.09 0.00 0.31 0.00 0.00 61.69 61.72 2kpu s THR 12 Cb -0.12 -4.46 0.08 0.00 0.01 0.00 0.00 72.50 68.01 2kpu s THR 12 CO 0.18 -1.08 0.74 -0.76 -0.69 0.00 0.00 174.62 173.02 2kpu s LEU 13 N 2.83 3.11 -0.11 4.42 1.43 0.20 -4.87 118.68 125.68 2kpu s LEU 13 Ca 0.14 -0.85 -0.04 0.00 -1.03 0.00 0.00 54.13 52.35 2kpu s LEU 13 Cb -0.22 -1.67 -0.04 0.00 0.03 0.00 0.00 46.19 44.29 2kpu s LEU 13 CO 0.08 -1.28 0.03 -0.44 0.23 0.00 0.00 176.35 174.98 2kpu s SER 14 N -4.61 5.47 -0.19 2.29 0.01 -1.26 -0.32 113.70 115.09 2kpu s SER 14 Ca 0.59 0.17 -0.23 0.00 1.31 0.00 0.00 55.95 57.79 2kpu s SER 14 Cb -0.06 -1.68 -0.02 0.00 0.21 0.00 0.00 66.02 64.47 2kpu s SER 14 CO 0.37 0.34 0.72 -0.22 0.41 0.00 0.00 173.24 174.86 2kpu s LEU 15 N -0.62 4.16 0.08 2.44 2.96 -0.65 -1.74 118.68 125.31 2kpu s LEU 15 Ca 0.11 0.99 0.10 0.00 -0.22 0.00 0.00 54.13 55.10 2kpu s LEU 15 Cb -0.12 -3.05 -0.03 0.00 0.50 0.00 0.00 46.19 43.49 2kpu s LEU 15 CO 0.02 -0.33 -0.26 0.27 -1.32 0.00 0.00 176.35 174.73 2kpu s ILE 16 N 2.04 2.22 -0.34 6.68 -4.36 0.16 -4.66 121.20 122.95 2kpu s ILE 16 Ca 0.33 -1.53 -0.25 0.00 -0.26 0.00 0.00 60.65 58.94 2kpu s ILE 16 Cb -0.16 -1.92 0.01 0.00 1.25 0.00 0.00 42.46 41.64 2kpu s ILE 16 CO 0.11 0.25 0.86 0.00 0.24 0.00 0.00 174.94 176.40 2kpu s ALA 17 N -0.92 3.47 0.00 2.27 0.00 -1.26 -0.86 121.76 124.47 2kpu s ALA 17 Ca 0.13 -0.43 0.00 0.00 0.00 0.00 0.00 51.96 51.66 2kpu s ALA 17 Cb -0.10 -3.42 0.00 0.00 0.00 0.00 0.00 23.12 19.60 2kpu s ALA 17 CO 0.04 -1.40 0.30 1.17 0.00 0.00 0.00 175.76 175.87 2kpu n LYS 18 N 6.48 0.00 -3.75 0.00 3.00 -0.39 -4.64 118.16 118.85 2kpu n LYS 18 Ca 0.05 0.18 -0.28 0.00 -0.00 0.00 0.00 58.31 58.26 2kpu n LYS 18 Cb 0.48 -0.90 -0.12 0.00 0.00 0.00 0.00 35.03 34.49 2kpu n LYS 18 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.40 178.61 2kpu s ASN 19 N -1.84 3.79 -0.15 3.14 2.47 -1.26 -4.99 114.94 116.10 2kpu s ASN 19 Ca 0.00 -3.53 -0.19 0.00 0.42 0.00 0.00 52.86 49.55 2kpu s ASN 19 Cb 0.00 -1.26 -0.04 0.00 -1.45 0.00 0.00 41.25 38.50 2kpu s ASN 19 CO 0.00 -0.12 0.54 0.28 -3.72 0.00 0.00 177.10 174.08 2kpu s THR 20 N -0.88 5.12 0.85 -5.21 -1.32 -1.26 -1.73 115.64 111.20 2kpu s THR 20 Ca 0.26 1.06 -0.13 0.00 -1.21 0.00 0.00 61.69 61.66 2kpu s THR 20 Cb -0.04 -3.87 0.04 0.00 -1.51 0.00 0.00 72.50 67.12 2kpu s THR 20 CO -0.16 0.24 0.73 -2.65 -2.21 0.00 0.00 174.62 170.56 2kpu n PRO 21 N 4.25 -0.03 0.28 7.08 -0.02 -1.26 -4.89 135.00 140.41 2kpu n PRO 21 Ca -0.05 0.05 0.18 0.00 -2.02 0.00 0.00 63.50 61.66 2kpu n PRO 21 Cb 0.51 -2.06 0.75 0.00 -0.02 0.00 0.00 33.50 32.68 2kpu n PRO 21 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kpu h ALA 22 N -1.13 1.00 -0.00 3.55 0.00 -1.89 -2.39 119.26 118.39 2kpu h ALA 22 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.46 2kpu h ALA 22 Cb 1.30 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.09 2kpu h ALA 22 CO 0.40 0.00 -0.17 0.09 0.00 0.00 0.00 179.25 179.57 2kpu n ASN 23 N -3.06 0.55 -4.39 0.00 3.02 -1.26 -4.33 115.26 105.80 2kpu n ASN 23 Ca 0.00 -0.52 -0.30 0.00 -0.03 0.00 0.00 54.58 53.73 2kpu n ASN 23 Cb 0.27 -0.03 -0.14 0.00 -0.61 0.00 0.00 39.78 39.28 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 2kpu s SER 24 N -2.58 3.40 -0.05 6.41 1.04 -0.90 -0.70 113.70 120.32 2kpu s SER 24 Ca 0.25 -0.53 0.02 0.00 0.48 0.00 0.00 55.95 56.16 2kpu s SER 24 Cb 0.19 -0.41 0.02 0.00 0.10 0.00 0.00 66.02 65.92 2kpu s SER 24 CO 0.51 0.26 -0.07 -0.32 0.98 0.00 0.00 173.24 174.60 2kpu s MET 25 N -1.31 1.08 -0.31 4.02 1.75 -0.06 -4.64 119.30 119.83 2kpu s MET 25 Ca 0.13 -0.21 -0.27 0.00 -1.25 0.00 0.00 55.69 54.09 2kpu s MET 25 Cb -0.10 -0.99 0.01 0.00 2.84 0.00 0.00 34.83 36.59 2kpu s MET 25 CO 0.03 -0.02 0.95 0.42 -0.65 0.00 0.00 175.02 175.75 2kpu s ILE 26 N 0.73 4.64 -0.01 10.11 1.01 -1.26 0.58 121.20 137.01 2kpu s ILE 26 Ca -0.12 1.52 -0.12 0.00 0.00 0.00 0.00 60.65 61.93 2kpu s ILE 26 Cb -0.14 -4.30 -0.32 0.00 0.01 0.00 0.00 42.46 37.71 2kpu s ILE 26 CO 0.01 -0.37 0.84 0.24 0.00 0.00 0.00 174.94 175.67 2kpu h MET 27 N 8.07 0.43 -6.24 2.79 2.86 -1.26 -3.44 114.93 118.13 2kpu h MET 27 Ca -0.22 -0.74 -0.57 0.00 -2.06 0.00 0.00 59.70 56.11 2kpu h MET 27 Cb 1.08 0.28 -0.02 0.00 0.06 0.00 0.00 31.60 32.99 2kpu h MET 27 CO 0.97 1.34 1.24 0.99 1.06 0.00 0.00 176.91 182.51 2kpu s THR 28 N -2.60 3.46 0.00 2.22 2.01 -1.22 -4.92 115.64 114.59 2kpu s THR 28 Ca -0.12 0.50 -0.32 0.00 0.31 0.00 0.00 61.69 62.06 2kpu s THR 28 Cb 0.05 -3.52 -0.10 0.00 0.01 0.00 0.00 72.50 68.94 2kpu s THR 28 CO 0.89 -0.27 1.93 0.29 -0.69 0.00 0.00 174.62 176.77 2kpu n LYS 29 N 8.08 2.61 -1.76 4.92 5.02 -1.26 -4.87 118.16 130.90 2kpu n LYS 29 Ca 0.22 0.96 -0.43 0.00 -2.02 0.00 0.00 58.31 57.04 2kpu n LYS 29 Cb 0.45 -2.86 -0.03 0.00 -0.02 0.00 0.00 35.03 32.57 2kpu n LYS 29 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2kpu s LEU 30 N 4.13 3.46 0.00 -0.35 1.43 -1.26 -4.95 118.68 121.13 2kpu s LEU 30 Ca 0.90 1.59 -0.01 0.00 -1.03 0.00 0.00 54.13 55.58 2kpu s LEU 30 Cb -0.54 -3.44 0.02 0.00 0.03 0.00 0.00 46.19 42.26 2kpu s LEU 30 CO 0.45 -1.93 0.11 -0.81 0.23 0.00 0.00 176.35 174.40 2kpu n PRO 31 N 8.67 0.15 -3.65 1.29 -0.04 -1.26 -4.67 135.00 135.50 2kpu n PRO 31 Ca 0.27 -0.21 -0.37 0.00 -0.04 0.00 0.00 63.50 63.16 2kpu n PRO 31 Cb 0.46 -0.10 -0.07 0.00 -0.04 0.00 0.00 33.50 33.76 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2kpu s SER 32 N -1.41 6.46 -0.02 3.54 0.01 -1.26 -1.63 113.70 119.39 2kpu s SER 32 Ca 0.06 0.54 -0.09 0.00 1.31 0.00 0.00 55.95 57.77 2kpu s SER 32 Cb -0.00 -2.15 -0.05 0.00 0.21 0.00 0.00 66.02 64.03 2kpu s SER 32 CO 0.04 0.23 0.28 0.68 0.41 0.00 0.00 173.24 174.88 2kpu s VAL 33 N -0.20 5.27 -0.18 3.43 -7.23 0.56 -4.83 120.40 117.22 2kpu s VAL 33 Ca 0.16 0.36 0.01 0.00 -1.81 0.00 0.00 61.98 60.70 2kpu s VAL 33 Cb -0.13 -3.57 0.02 0.00 0.56 0.00 0.00 36.38 33.27 2kpu s VAL 33 CO 0.05 0.47 -0.18 -0.13 -0.31 0.00 0.00 175.10 175.00 2kpu s ARG 34 N -1.43 2.79 -0.08 4.82 0.52 0.27 0.58 118.95 126.43 2kpu s ARG 34 Ca 0.24 -0.81 0.01 0.00 -0.52 0.00 0.00 55.73 54.65 2kpu s ARG 34 Cb -0.14 -2.50 -0.03 0.00 0.52 0.00 0.00 34.95 32.81 2kpu s ARG 34 CO 0.13 -0.24 -0.11 0.14 0.02 0.00 0.00 175.30 175.23 2kpu s VAL 35 N 1.32 3.33 -0.21 3.52 -7.23 -0.28 -0.11 120.40 120.74 2kpu s VAL 35 Ca 0.04 -0.60 -0.22 0.00 -1.81 0.00 0.00 61.98 59.38 2kpu s VAL 35 Cb -0.13 -2.36 -0.02 0.00 0.56 0.00 0.00 36.38 34.43 2kpu s VAL 35 CO -0.12 0.57 0.71 -0.75 -0.31 0.00 0.00 175.10 175.20 2kpu s LYS 36 N -0.46 4.20 0.20 4.82 2.20 0.36 -0.99 119.74 130.07 2kpu s LYS 36 Ca 0.06 0.74 0.08 0.00 -0.36 0.00 0.00 55.97 56.49 2kpu s LYS 36 Cb -0.12 -3.60 -0.05 0.00 -1.51 0.00 0.00 37.83 32.55 2kpu s LYS 36 CO 0.02 -0.34 -0.15 0.95 -0.36 0.00 0.00 175.35 175.47 2kpu s THR 37 N 2.24 1.75 -0.28 3.43 -4.23 -0.96 -0.00 115.64 117.59 2kpu s THR 37 Ca 0.31 -2.16 -0.02 0.00 -1.18 0.00 0.00 61.69 58.65 2kpu s THR 37 Cb -0.16 -2.00 0.04 0.00 1.34 0.00 0.00 72.50 71.72 2kpu s THR 37 CO 0.10 -0.55 -0.02 -1.61 -0.54 0.00 0.00 174.62 172.00 2kpu s GLU 38 N -3.49 2.59 0.00 3.99 2.02 0.49 -3.16 118.70 121.15 2kpu s GLU 38 Ca 0.21 -1.15 0.00 0.00 0.02 0.00 0.00 54.97 54.05 2kpu s GLU 38 Cb -0.02 -3.10 0.00 0.00 0.10 0.00 0.00 34.13 31.11 2kpu s GLU 38 CO 0.07 -0.53 0.00 0.41 0.02 0.00 0.00 175.26 175.23 2kpu n GLY 39 N 4.64 0.82 3.10 -1.39 0.00 -1.12 -2.43 105.19 108.81 2kpu n GLY 39 Ca -0.14 -1.78 -0.10 0.00 0.00 0.00 0.00 46.02 44.00 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kpu s TYR 40 N -3.10 0.65 -0.50 1.61 2.02 -1.26 -4.52 117.35 112.24 2kpu s TYR 40 Ca 0.00 -0.85 0.03 0.00 -0.37 0.00 0.00 57.07 55.88 2kpu s TYR 40 Cb 0.00 -0.41 0.15 0.00 -0.40 0.00 0.00 41.96 41.30 2kpu s TYR 40 CO 0.00 -0.22 0.32 0.54 -1.57 0.00 0.00 175.55 174.62 2kpu s ASN 41 N -2.57 3.55 -0.02 2.29 2.20 -1.26 -4.90 114.94 114.23 2kpu s ASN 41 Ca 0.03 -3.03 -0.01 0.00 -0.94 0.00 0.00 52.86 48.92 2kpu s ASN 41 Cb 0.02 -1.10 -0.00 0.00 -2.00 0.00 0.00 41.25 38.17 2kpu s ASN 41 CO -0.05 -0.20 0.08 -0.65 -2.94 0.00 0.00 177.10 173.34 2kpu h PRO 42 N 6.18 -0.02 0.00 3.55 0.11 -2.03 -3.38 132.00 136.41 2kpu h PRO 42 Ca 0.08 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.19 2kpu h PRO 42 Cb 0.88 0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.99 2kpu h PRO 42 CO 0.53 -0.02 -0.25 -1.13 -0.21 0.00 0.00 178.00 176.92 2kpu n SER 43 N -2.69 0.38 -4.62 -2.05 3.41 -1.26 -4.77 113.62 102.02 2kpu n SER 43 Ca -0.00 0.22 -0.43 0.00 -0.26 0.00 0.00 58.87 58.40 2kpu n SER 43 Cb 0.01 -0.21 -0.02 0.00 -0.26 0.00 0.00 64.21 63.73 2kpu n SER 43 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2kpu s ILE 44 N -3.04 4.11 -0.21 -1.33 1.01 -1.26 -4.98 121.20 115.50 2kpu s ILE 44 Ca 0.11 1.22 -0.25 0.00 0.00 0.00 0.00 60.65 61.73 2kpu s ILE 44 Cb 0.17 -4.25 -0.01 0.00 0.01 0.00 0.00 42.46 38.38 2kpu s ILE 44 CO 0.62 -0.62 0.83 0.20 0.00 0.00 0.00 174.94 175.97 2kpu s ASN 45 N 2.96 6.88 0.31 3.58 0.01 -1.26 -4.91 114.94 122.51 2kpu s ASN 45 Ca 0.56 1.09 0.00 0.00 -0.71 0.00 0.00 52.86 53.80 2kpu s ASN 45 Cb -0.14 -2.44 0.49 0.00 0.41 0.00 0.00 41.25 39.56 2kpu s ASN 45 CO 0.26 -0.46 1.89 0.58 -1.51 0.00 0.00 177.10 177.85 2kpu h VAL 46 N 5.33 1.20 0.00 1.60 2.07 -1.93 -1.08 116.25 123.43 2kpu h VAL 46 Ca -0.26 -0.65 -0.02 0.00 0.82 0.00 0.00 66.70 66.58 2kpu h VAL 46 Cb 1.11 0.56 -0.00 0.00 -1.52 0.00 0.00 31.29 31.44 2kpu h VAL 46 CO 0.86 0.26 -0.12 -1.13 0.02 0.00 0.00 177.57 177.45 2kpu h ASN 47 N 0.79 0.00 0.99 0.57 -0.73 -1.96 -2.64 115.58 112.59 2kpu h ASN 47 Ca 0.19 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.36 2kpu h ASN 47 Cb 0.18 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.77 2kpu h ASN 47 CO -0.02 0.12 -0.74 -0.08 -0.37 0.00 0.00 177.43 176.34 2kpu h GLU 48 N 0.00 0.00 -6.16 6.67 4.81 -1.64 -3.45 114.58 114.81 2kpu h GLU 48 Ca -0.00 0.00 -0.55 0.00 -0.13 0.00 0.00 59.36 58.68 2kpu h GLU 48 Cb 0.65 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.99 2kpu h GLU 48 CO 0.02 0.00 0.15 -0.51 -0.73 0.00 0.00 179.01 177.94 2kpu s LEU 49 N -4.82 4.36 0.11 1.64 1.43 -0.65 -5.02 118.68 115.74 2kpu s LEU 49 Ca 0.04 1.33 0.07 0.00 -1.03 0.00 0.00 54.13 54.53 2kpu s LEU 49 Cb 0.11 -3.20 -0.04 0.00 0.03 0.00 0.00 46.19 43.10 2kpu s LEU 49 CO 0.75 -0.11 -0.16 -0.36 0.23 0.00 0.00 176.35 176.70 2kpu s PHE 50 N 0.63 1.50 -0.24 0.29 0.08 -1.26 -4.50 117.98 114.48 2kpu s PHE 50 Ca 0.40 -0.49 -0.01 0.00 0.12 0.00 0.00 56.93 56.95 2kpu s PHE 50 Cb -0.19 -0.80 0.02 0.00 -0.57 0.00 0.00 43.02 41.48 2kpu s PHE 50 CO 0.21 0.16 -0.07 0.00 -0.10 0.00 0.00 175.22 175.42 2kpu s ALA 51 N -1.72 2.67 0.02 5.36 0.00 -0.71 -1.60 121.76 125.78 2kpu s ALA 51 Ca 0.07 -1.42 0.02 0.00 0.00 0.00 0.00 51.96 50.63 2kpu s ALA 51 Cb -0.07 -1.64 -0.04 0.00 0.00 0.00 0.00 23.12 21.37 2kpu s ALA 51 CO 0.04 -0.74 0.01 1.52 0.00 0.00 0.00 175.76 176.58 2kpu s TYR 52 N 1.33 3.08 -0.21 0.00 1.13 0.18 0.40 117.35 123.26 2kpu s TYR 52 Ca 0.01 0.07 -0.03 0.00 -1.41 0.00 0.00 57.07 55.71 2kpu s TYR 52 Cb -0.16 -1.65 -0.01 0.00 -1.10 0.00 0.00 41.96 39.04 2kpu s TYR 52 CO -0.05 0.47 -0.06 0.14 -2.51 0.00 0.00 175.55 173.54 2kpu s VAL 53 N -1.15 3.27 -1.06 -3.49 -7.23 -0.04 -1.05 120.40 109.66 2kpu s VAL 53 Ca 0.21 -0.53 -0.18 0.00 -1.81 0.00 0.00 61.98 59.67 2kpu s VAL 53 Cb -0.12 -2.47 0.13 0.00 0.56 0.00 0.00 36.38 34.48 2kpu s VAL 53 CO 0.12 0.44 1.32 1.51 -0.31 0.00 0.00 175.10 178.18 2kpu s ASP 54 N 1.34 6.76 0.00 4.85 -4.77 -1.26 -1.26 116.67 122.33 2kpu s ASP 54 Ca 0.04 -2.27 0.00 0.00 -3.30 0.00 0.00 52.55 47.02 2kpu s ASP 54 Cb -0.14 -2.44 0.00 0.00 -1.09 0.00 0.00 42.92 39.25 2kpu s ASP 54 CO -0.03 -1.04 0.94 0.18 0.70 0.00 0.00 175.17 175.92 2kpu n LEU 55 N 6.79 2.82 -4.55 2.11 4.32 -1.24 -4.83 117.00 122.41 2kpu n LEU 55 Ca 0.31 -1.41 -0.30 0.00 -0.02 0.00 0.00 56.01 54.59 2kpu n LEU 55 Cb 0.47 -0.47 -0.04 0.00 -1.62 0.00 0.00 43.42 41.76 2kpu n LEU 55 CO 0.58 0.47 1.57 -0.44 -1.22 0.00 0.00 177.39 178.36 2kpu s SER 56 N 0.99 4.76 0.00 -1.43 0.01 -0.70 -2.68 113.70 114.64 2kpu s SER 56 Ca 0.00 0.22 0.00 0.00 1.31 0.00 0.00 55.95 57.48 2kpu s SER 56 Cb 0.00 -2.53 0.00 0.00 0.21 0.00 0.00 66.02 63.70 2kpu s SER 56 CO 0.00 -2.89 0.00 0.61 0.41 0.00 0.00 173.24 171.37 2kpu n GLY 57 N 6.27 1.96 2.66 3.44 0.00 -1.26 -5.07 105.19 113.19 2kpu n GLY 57 Ca 0.34 -0.48 -0.05 0.00 0.00 0.00 0.00 46.02 45.84 2kpu n GLY 57 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kpu n SER 58 N 0.00 -1.92 -4.64 1.61 7.64 -1.09 -4.82 113.62 110.40 2kpu n SER 58 Ca 0.00 1.33 -0.42 0.00 1.01 0.00 0.00 58.87 60.80 2kpu n SER 58 Cb 0.00 -5.02 -0.04 0.00 -1.01 0.00 0.00 64.21 58.14 2kpu n SER 58 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 2kpu s GLU 59 N -0.77 4.15 -0.20 1.43 0.41 -1.26 -4.99 118.70 117.48 2kpu s GLU 59 Ca -0.23 0.90 -0.33 0.00 -0.41 0.00 0.00 54.97 54.90 2kpu s GLU 59 Cb 0.02 -3.66 -0.10 0.00 -1.78 0.00 0.00 34.13 28.61 2kpu s GLU 59 CO 0.74 -0.54 2.06 -2.30 -0.49 0.00 0.00 175.26 174.72 2kpu n PRO 60 N 6.05 1.77 -1.37 0.39 -0.02 -1.26 -4.68 135.00 135.88 2kpu n PRO 60 Ca 0.05 0.58 0.00 0.00 -2.02 0.00 0.00 63.50 62.11 2kpu n PRO 60 Cb 0.48 -2.72 0.00 0.00 -0.02 0.00 0.00 33.50 31.24 2kpu n PRO 60 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2kpu n GLY 61 N 5.38 0.36 3.37 -1.23 0.00 -0.73 -4.99 105.19 107.36 2kpu n GLY 61 Ca 0.30 -1.53 -0.44 0.00 0.00 0.00 0.00 46.02 44.35 2kpu n GLY 61 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2kpu s GLU 62 N -2.00 2.96 0.09 1.61 2.12 -1.26 0.09 118.70 122.31 2kpu s GLU 62 Ca 0.00 -1.39 0.05 0.00 0.36 0.00 0.00 54.97 53.99 2kpu s GLU 62 Cb 0.00 -4.13 -0.03 0.00 0.26 0.00 0.00 34.13 30.23 2kpu s GLU 62 CO 0.00 -1.05 -0.13 -1.01 -0.54 0.00 0.00 175.26 172.53 2kpu s HIS 63 N 1.63 1.23 -0.11 5.30 3.76 -0.78 -4.95 115.29 121.36 2kpu s HIS 63 Ca 0.04 -0.53 -0.18 0.00 -0.15 0.00 0.00 55.06 54.23 2kpu s HIS 63 Cb -0.25 -0.67 -0.04 0.00 1.11 0.00 0.00 32.58 32.73 2kpu s HIS 63 CO 0.06 0.07 0.48 -0.51 -0.85 0.00 0.00 174.74 173.99 2kpu s ASP 64 N -2.12 6.70 0.13 1.40 1.01 -1.26 -0.19 116.67 122.34 2kpu s ASP 64 Ca 0.03 0.83 0.09 0.00 0.71 0.00 0.00 52.55 54.21 2kpu s ASP 64 Cb -0.07 -2.29 -0.04 0.00 1.01 0.00 0.00 42.92 41.53 2kpu s ASP 64 CO 0.02 0.01 -0.21 -0.31 0.21 0.00 0.00 175.17 174.88 2kpu s TYR 65 N 0.58 1.91 0.01 4.23 2.02 0.76 -4.93 117.35 121.93 2kpu s TYR 65 Ca 0.26 -0.42 -0.22 0.00 -0.37 0.00 0.00 57.07 56.32 2kpu s TYR 65 Cb -0.15 -1.01 -0.05 0.00 -0.40 0.00 0.00 41.96 40.35 2kpu s TYR 65 CO 0.11 0.28 0.66 -1.21 -1.57 0.00 0.00 175.55 173.82 2kpu s GLU 66 N -2.23 4.39 -0.49 -0.62 2.02 -1.26 -0.56 118.70 119.94 2kpu s GLU 66 Ca 0.11 0.87 -0.29 0.00 0.02 0.00 0.00 54.97 55.68 2kpu s GLU 66 Cb -0.09 -3.35 0.03 0.00 0.10 0.00 0.00 34.13 30.82 2kpu s GLU 66 CO 0.06 0.33 1.15 0.08 0.02 0.00 0.00 175.26 176.90 2kpu s VAL 67 N -0.12 4.17 -0.35 2.63 1.01 0.10 -4.46 120.40 123.38 2kpu s VAL 67 Ca 0.34 1.17 -0.07 0.00 0.00 0.00 0.00 61.98 63.42 2kpu s VAL 67 Cb -0.19 -4.61 0.04 0.00 0.00 0.00 0.00 36.38 31.62 2kpu s VAL 67 CO 0.19 -1.05 0.12 -0.54 0.00 0.00 0.00 175.10 173.82 2kpu s LYS 68 N 4.55 2.63 0.29 2.72 1.02 -0.21 -4.94 119.74 125.80 2kpu s LYS 68 Ca 0.48 -1.19 -0.14 0.00 0.02 0.00 0.00 55.97 55.14 2kpu s LYS 68 Cb -0.07 -3.50 -0.08 0.00 -0.52 0.00 0.00 37.83 33.65 2kpu s LYS 68 CO 0.31 -0.69 0.68 0.08 -0.92 0.00 0.00 175.35 174.82 2kpu s VAL 69 N 1.42 4.75 0.11 3.17 1.01 -1.26 0.52 120.40 130.11 2kpu s VAL 69 Ca -0.01 0.82 -0.35 0.00 0.00 0.00 0.00 61.98 62.44 2kpu s VAL 69 Cb -0.20 -3.62 -0.15 0.00 0.00 0.00 0.00 36.38 32.42 2kpu s VAL 69 CO 0.03 -0.14 1.54 -0.62 0.00 0.00 0.00 175.10 175.91 2kpu n GLU 70 N -0.27 1.83 -1.72 2.72 -0.58 -0.63 -4.88 120.64 117.11 2kpu n GLU 70 Ca 0.02 0.66 -0.42 0.00 -0.42 0.00 0.00 57.16 57.01 2kpu n GLU 70 Cb 0.53 -2.40 -0.03 0.00 -0.57 0.00 0.00 31.44 28.97 2kpu n GLU 70 CO 0.00 0.00 0.00 -1.25 -0.48 0.00 0.00 177.13 175.40 2kpu s PRO 71 N 1.10 4.14 -0.50 3.49 0.04 -1.26 -4.97 135.00 137.04 2kpu s PRO 71 Ca 0.82 2.58 -0.02 0.00 0.04 0.00 0.00 61.00 64.42 2kpu s PRO 71 Cb -0.77 -3.63 0.13 0.00 0.04 0.00 0.00 34.50 30.27 2kpu s PRO 71 CO 0.42 -0.84 0.29 0.42 0.04 0.00 0.00 177.00 177.33 2kpu s ILE 72 N 2.83 3.34 -0.53 0.56 1.01 -1.26 -4.93 121.20 122.22 2kpu s ILE 72 Ca 0.81 -2.53 0.01 0.00 0.00 0.00 0.00 60.65 58.94 2kpu s ILE 72 Cb -0.45 -3.25 0.08 0.00 0.01 0.00 0.00 42.46 38.84 2kpu s ILE 72 CO 0.36 -0.77 0.83 -0.81 0.00 0.00 0.00 174.94 174.56 2kpu n PRO 73 N 4.02 1.28 -0.01 2.79 -0.05 -1.26 -3.24 135.00 138.53 2kpu n PRO 73 Ca 0.03 -0.31 -0.01 0.00 -0.05 0.00 0.00 63.50 63.15 2kpu n PRO 73 Cb 0.39 -1.38 -0.01 0.00 -0.05 0.00 0.00 33.50 32.45 2kpu n PRO 73 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 175.50 175.54 2kpu n ASN 74 N 0.18 4.53 -4.09 3.54 3.02 -1.26 -5.04 115.26 116.15 2kpu n ASN 74 Ca 0.04 -0.00 -0.20 0.00 -0.03 0.00 0.00 54.58 54.39 2kpu n ASN 74 Cb 0.47 0.51 -0.14 0.00 -0.61 0.00 0.00 39.78 40.01 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2kpu s ILE 75 N -2.04 0.96 -0.05 2.41 1.01 -1.20 -4.89 121.20 117.40 2kpu s ILE 75 Ca -0.01 -0.67 -0.29 0.00 0.00 0.00 0.00 60.65 59.68 2kpu s ILE 75 Cb 0.01 -0.83 -0.02 0.00 0.01 0.00 0.00 42.46 41.62 2kpu s ILE 75 CO 0.07 0.16 0.96 -0.54 0.00 0.00 0.00 174.94 175.59 2kpu s LYS 76 N -0.58 4.49 -0.25 2.79 1.02 -1.02 -4.78 119.74 121.40 2kpu s LYS 76 Ca 0.03 1.35 -0.13 0.00 0.02 0.00 0.00 55.97 57.24 2kpu s LYS 76 Cb -0.06 -3.49 -0.04 0.00 -0.52 0.00 0.00 37.83 33.72 2kpu s LYS 76 CO 0.00 -0.14 0.29 -1.50 -0.92 0.00 0.00 175.35 173.07 2kpu s ILE 77 N 1.39 5.25 -0.15 2.17 2.07 -1.26 -0.38 121.20 130.29 2kpu s ILE 77 Ca 0.49 0.42 -0.13 0.00 -1.41 0.00 0.00 60.65 60.02 2kpu s ILE 77 Cb -0.20 -3.62 -0.04 0.00 0.13 0.00 0.00 42.46 38.73 2kpu s ILE 77 CO 0.23 0.24 -0.25 0.52 -1.91 0.00 0.00 174.94 173.77 2kpu n VAL 78 N 4.76 1.39 -3.84 4.00 0.31 1.00 -4.99 118.33 120.96 2kpu n VAL 78 Ca -0.11 0.20 -0.12 0.00 -0.01 0.00 0.00 64.34 64.29 2kpu n VAL 78 Cb 0.51 -2.33 -0.13 0.00 -0.91 0.00 0.00 33.84 30.98 2kpu n VAL 78 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 2kpu s GLU 79 N -2.49 0.08 -0.24 5.55 2.02 -1.07 -4.97 118.70 117.58 2kpu s GLU 79 Ca -0.21 0.11 -0.07 0.00 0.02 0.00 0.00 54.97 54.82 2kpu s GLU 79 Cb 0.03 0.02 -0.02 0.00 0.10 0.00 0.00 34.13 34.26 2kpu s GLU 79 CO 0.30 -0.02 0.05 0.42 0.02 0.00 0.00 175.26 176.03 2kpu s ILE 80 N 0.10 4.12 -0.29 -1.63 1.01 -1.26 -0.49 121.20 122.77 2kpu s ILE 80 Ca -0.01 -0.24 0.02 0.00 0.00 0.00 0.00 60.65 60.42 2kpu s ILE 80 Cb -0.01 -2.92 0.07 0.00 0.01 0.00 0.00 42.46 39.61 2kpu s ILE 80 CO -0.00 0.36 -0.04 -0.44 0.00 0.00 0.00 174.94 174.82 2kpu s SER 81 N 1.56 4.66 0.66 3.58 0.01 0.84 -2.91 113.70 122.10 2kpu s SER 81 Ca 0.06 -1.51 -0.01 0.00 1.31 0.00 0.00 55.95 55.81 2kpu s SER 81 Cb -0.15 -1.62 0.09 0.00 0.21 0.00 0.00 66.02 64.55 2kpu s SER 81 CO 0.02 -0.26 0.93 -2.16 0.41 0.00 0.00 173.24 172.18 2kpu s PRO 82 N 1.12 2.00 -0.24 12.44 0.04 -1.26 -0.56 135.00 148.53 2kpu s PRO 82 Ca -0.04 -0.93 -0.17 0.00 0.04 0.00 0.00 61.00 59.89 2kpu s PRO 82 Cb -0.20 -2.37 -0.15 0.00 0.04 0.00 0.00 34.50 31.83 2kpu s PRO 82 CO -0.04 -1.19 -0.09 0.54 0.04 0.00 0.00 177.00 176.25 2kpu n ARG 83 N -2.69 0.57 -3.99 4.56 1.74 -1.15 -4.77 116.66 110.94 2kpu n ARG 83 Ca 0.12 0.42 -0.34 0.00 -0.77 0.00 0.00 57.85 57.27 2kpu n ARG 83 Cb 0.60 -1.61 -0.15 0.00 -1.02 0.00 0.00 32.46 30.28 2kpu n ARG 83 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2kpu s VAL 84 N -2.45 2.80 -0.13 1.55 1.01 -1.26 0.02 120.40 121.94 2kpu s VAL 84 Ca -0.33 -0.79 -0.03 0.00 0.00 0.00 0.00 61.98 60.83 2kpu s VAL 84 Cb 0.10 -2.29 -0.03 0.00 0.00 0.00 0.00 36.38 34.16 2kpu s VAL 84 CO 0.53 0.40 -0.01 0.68 0.00 0.00 0.00 175.10 176.70 2kpu s VAL 85 N 1.37 4.19 -0.60 2.92 -7.23 0.27 -4.89 120.40 116.44 2kpu s VAL 85 Ca 0.04 -0.27 -0.25 0.00 -1.81 0.00 0.00 61.98 59.69 2kpu s VAL 85 Cb -0.14 -2.81 0.04 0.00 0.56 0.00 0.00 36.38 34.03 2kpu s VAL 85 CO -0.07 0.54 1.02 -0.89 -0.31 0.00 0.00 175.10 175.39 2kpu s THR 86 N -0.22 4.25 -0.23 5.32 2.01 -1.26 -0.17 115.64 125.34 2kpu s THR 86 Ca 0.05 0.24 -0.13 0.00 0.31 0.00 0.00 61.69 62.16 2kpu s THR 86 Cb -0.13 -4.64 -0.05 0.00 0.01 0.00 0.00 72.50 67.70 2kpu s THR 86 CO 0.02 -1.30 0.25 -0.76 -0.69 0.00 0.00 174.62 172.14 2kpu s LEU 87 N 4.30 4.12 -0.56 4.42 1.43 0.74 -4.88 118.68 128.24 2kpu s LEU 87 Ca 0.31 0.25 -0.23 0.00 -1.03 0.00 0.00 54.13 53.42 2kpu s LEU 87 Cb -0.12 -2.26 0.05 0.00 0.03 0.00 0.00 46.19 43.89 2kpu s LEU 87 CO 0.18 0.00 0.89 -1.10 0.23 0.00 0.00 176.35 176.55 2kpu s GLN 88 N 1.22 3.26 -0.09 1.70 -0.21 -1.26 -1.87 119.66 122.41 2kpu s GLN 88 Ca 0.12 -0.47 -0.15 0.00 0.02 0.00 0.00 55.36 54.88 2kpu s GLN 88 Cb -0.14 -4.09 -0.05 0.00 1.00 0.00 0.00 33.01 29.73 2kpu s GLN 88 CO 0.06 -1.50 0.37 -0.51 -2.12 0.00 0.00 175.29 171.59 2kpu s LEU 89 N 3.76 4.35 0.43 2.90 1.43 0.11 -0.69 118.68 130.97 2kpu s LEU 89 Ca 0.26 0.75 0.07 0.00 -1.03 0.00 0.00 54.13 54.18 2kpu s LEU 89 Cb -0.14 -2.51 -0.03 0.00 0.03 0.00 0.00 46.19 43.54 2kpu s LEU 89 CO 0.16 0.18 0.28 -0.70 0.23 0.00 0.00 176.35 176.50 2kpu s GLU 90 N -0.16 2.35 -0.45 1.70 -6.30 0.20 -1.77 118.70 114.27 2kpu s GLU 90 Ca 0.21 -1.75 -0.25 0.00 -2.50 0.00 0.00 54.97 50.68 2kpu s GLU 90 Cb -0.15 -2.15 0.03 0.00 0.00 0.00 0.00 34.13 31.86 2kpu s GLU 90 CO 0.09 -0.20 0.92 -1.01 0.02 0.00 0.00 175.26 175.08 2kpu s HIS 91 N -2.57 2.95 -0.45 5.30 3.76 -1.26 -0.88 115.29 122.13 2kpu s HIS 91 Ca 0.43 0.44 -0.26 0.00 -0.15 0.00 0.00 55.06 55.52 2kpu s HIS 91 Cb 0.00 -3.92 0.03 0.00 1.11 0.00 0.00 32.58 29.80 2kpu s HIS 91 CO 0.24 -1.06 0.95 -1.58 -0.85 0.00 0.00 174.74 172.45 2kpu s HIS 92 N 3.71 2.92 -1.60 1.40 2.46 0.12 -4.83 115.29 119.46 2kpu s HIS 92 Ca 0.37 0.46 -0.11 0.00 0.47 0.00 0.00 55.06 56.26 2kpu s HIS 92 Cb -0.10 -4.00 -0.07 0.00 -0.13 0.00 0.00 32.58 28.27 2kpu s HIS 92 CO 0.25 -1.10 2.86 0.72 -2.47 0.00 0.00 174.74 175.00 2kpu n HIS 93 N 7.22 2.59 -3.50 3.88 8.25 -1.26 -4.52 115.22 127.88 2kpu n HIS 93 Ca 0.07 -3.08 -0.12 0.00 -0.26 0.00 0.00 57.72 54.33 2kpu n HIS 93 Cb 0.49 -2.51 -0.04 0.00 1.12 0.00 0.00 29.99 29.05 2kpu n HIS 93 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2kpu s HIS 94 N 2.31 -0.48 -2.02 4.41 3.76 -1.26 -5.02 115.29 116.99 2kpu s HIS 94 Ca 0.66 0.56 0.12 0.00 -0.15 0.00 0.00 55.06 56.25 2kpu s HIS 94 Cb 0.17 0.49 0.36 0.00 1.11 0.00 0.00 32.58 34.72 2kpu s HIS 94 CO -0.06 -0.59 1.29 0.72 -0.85 0.00 0.00 174.74 175.25 2kpu n HIS 95 N 0.21 0.47 -1.90 1.40 8.25 -1.26 -4.14 115.22 118.26 2kpu n HIS 95 Ca -0.14 -0.24 0.00 0.00 -0.26 0.00 0.00 57.72 57.09 2kpu n HIS 95 Cb 0.61 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.72 2kpu n HIS 95 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56