#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i2e h ASP 3 N 4.70 0.00 -3.44 0.00 3.32 -1.24 -3.44 116.42 116.32 1i2e h ASP 3 Ca -0.51 0.00 -0.35 0.00 0.02 0.00 0.00 57.03 56.19 1i2e h ASP 3 Cb 1.22 0.00 -0.35 0.00 0.22 0.00 0.00 39.33 40.42 1i2e h ASP 3 CO 0.62 0.95 -0.75 -0.31 -1.72 0.00 0.00 179.24 178.04 1i2e s TYR 4 N -2.72 0.27 -0.26 4.55 2.02 -0.61 -4.94 117.35 115.66 1i2e s TYR 4 Ca 0.01 0.05 -0.00 0.00 -0.37 0.00 0.00 57.07 56.75 1i2e s TYR 4 Cb 0.10 -0.44 0.04 0.00 -0.40 0.00 0.00 41.96 41.25 1i2e s TYR 4 CO 0.81 -0.16 -0.07 0.99 -1.57 0.00 0.00 175.55 175.56 1i2e s THR 5 N 1.33 2.68 -0.57 -0.71 2.01 -1.26 -1.15 115.64 117.96 1i2e s THR 5 Ca -0.06 -1.22 -0.06 0.00 0.31 0.00 0.00 61.69 60.67 1i2e s THR 5 Cb -0.13 -2.42 0.15 0.00 0.01 0.00 0.00 72.50 70.11 1i2e s THR 5 CO -0.03 0.12 0.42 0.00 -0.69 0.00 0.00 174.62 174.45 1i2e n GLY 7 N 4.15 1.91 0.28 0.00 0.00 -1.26 -0.92 105.19 109.34 1i2e n GLY 7 Ca 0.02 0.06 0.07 0.00 0.00 0.00 0.00 46.02 46.17 1i2e n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1i2e n SER 8 N 10.66 1.38 -4.73 1.61 3.41 -1.26 -4.98 113.62 119.71 1i2e n SER 8 Ca 0.00 -1.19 -0.41 0.00 -0.26 0.00 0.00 58.87 57.01 1i2e n SER 8 Cb 0.00 0.54 -0.04 0.00 -0.26 0.00 0.00 64.21 64.45 1i2e n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1i2e s ASN 9 N -1.81 7.47 -0.19 4.04 0.01 -0.10 -5.04 114.94 119.32 1i2e s ASN 9 Ca 0.11 1.77 -0.05 0.00 -0.71 0.00 0.00 52.86 53.97 1i2e s ASN 9 Cb 0.11 -2.58 -0.03 0.00 0.41 0.00 0.00 41.25 39.16 1i2e s ASN 9 CO 0.39 -0.09 0.01 0.00 -1.51 0.00 0.00 177.10 175.89 1i2e s TYR 11 N 0.86 1.49 0.37 0.00 2.02 -0.30 -5.02 117.35 116.77 1i2e s TYR 11 Ca 0.01 -0.35 0.07 0.00 -0.37 0.00 0.00 57.07 56.43 1i2e s TYR 11 Cb -0.14 -0.89 -0.01 0.00 -0.40 0.00 0.00 41.96 40.52 1i2e s TYR 11 CO 0.02 0.05 0.45 -1.54 -1.57 0.00 0.00 175.55 172.97 1i2e s SER 12 N -1.06 5.61 0.43 2.29 1.04 -1.26 -0.67 113.70 120.07 1i2e s SER 12 Ca 0.05 -0.40 0.09 0.00 0.48 0.00 0.00 55.95 56.17 1i2e s SER 12 Cb -0.08 -0.90 0.96 0.00 0.10 0.00 0.00 66.02 66.09 1i2e s SER 12 CO 0.01 -0.55 2.07 0.28 0.98 0.00 0.00 173.24 176.03 1i2e h SER 13 N 0.90 0.37 -0.03 7.02 0.02 -1.98 -1.08 113.55 118.76 1i2e h SER 13 Ca -0.43 -0.01 -0.11 0.00 -0.84 0.00 0.00 61.79 60.40 1i2e h SER 13 Cb 1.26 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 63.70 1i2e h SER 13 CO 0.52 0.26 -0.31 0.77 -1.14 0.00 0.00 176.83 176.93 1i2e h SER 14 N 0.43 0.51 -0.50 3.07 4.64 -1.99 -1.01 113.55 118.70 1i2e h SER 14 Ca 0.13 -0.19 -0.03 0.00 -0.47 0.00 0.00 61.79 61.23 1i2e h SER 14 Cb -0.01 -0.14 -0.02 0.00 -0.31 0.00 0.00 62.40 61.92 1i2e h SER 14 CO -0.03 0.79 0.20 0.44 -0.87 0.00 0.00 176.83 177.37 1i2e h ASP 15 N 0.43 0.69 -0.25 4.97 3.32 -1.59 -1.31 116.42 122.68 1i2e h ASP 15 Ca 0.05 -0.17 -0.03 0.00 0.02 0.00 0.00 57.03 56.90 1i2e h ASP 15 Cb 0.76 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 40.12 1i2e h ASP 15 CO 0.06 0.67 0.03 0.00 -1.72 0.00 0.00 179.24 178.28 1i2e h ALA 16 N 1.05 0.34 -0.52 3.45 0.00 -1.18 -2.17 119.26 120.23 1i2e h ALA 16 Ca 0.17 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1i2e h ALA 16 Cb 0.19 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 1i2e h ALA 16 CO -0.01 0.03 0.25 0.77 0.00 0.00 0.00 179.25 180.29 1i2e h SER 17 N 0.23 0.64 -0.16 0.00 0.02 -1.08 0.42 113.55 113.63 1i2e h SER 17 Ca 0.08 -0.05 -0.05 0.00 -0.84 0.00 0.00 61.79 60.92 1i2e h SER 17 Cb 0.34 -0.16 -0.00 0.00 0.14 0.00 0.00 62.40 62.72 1i2e h SER 17 CO 0.01 0.54 -0.09 0.74 -1.14 0.00 0.00 176.83 176.88 1i2e h THR 18 N 0.72 1.32 -0.44 -2.27 2.02 -1.10 -1.16 112.91 111.99 1i2e h THR 18 Ca 0.18 -1.17 -0.02 0.00 0.77 0.00 0.00 66.41 66.17 1i2e h THR 18 Cb 0.07 1.76 -0.02 0.00 -1.74 0.00 0.00 68.15 68.22 1i2e h THR 18 CO -0.03 0.35 0.19 0.00 0.37 0.00 0.00 175.52 176.39 1i2e h ALA 19 N 0.66 0.57 -0.66 6.16 0.00 -1.11 -2.68 119.26 122.19 1i2e h ALA 19 Ca 0.03 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 54.82 1i2e h ALA 19 Cb 0.58 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 18.16 1i2e h ALA 19 CO 0.03 0.17 0.43 0.37 0.00 0.00 0.00 179.25 180.24 1i2e h GLN 20 N 0.57 0.83 -0.94 0.00 4.15 -0.89 -0.91 115.11 117.92 1i2e h GLN 20 Ca 0.15 -0.05 0.05 0.00 0.77 0.00 0.00 58.65 59.57 1i2e h GLN 20 Cb 0.17 -0.19 -0.06 0.00 0.21 0.00 0.00 27.48 27.62 1i2e h GLN 20 CO -0.01 0.55 0.60 0.00 -1.93 0.00 0.00 178.83 178.04 1i2e h ALA 21 N 1.26 1.26 -0.04 3.38 0.00 -0.99 0.13 119.26 124.27 1i2e h ALA 21 Ca 0.25 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 1i2e h ALA 21 Cb -0.04 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.44 1i2e h ALA 21 CO -0.08 0.43 -0.02 0.00 0.00 0.00 0.00 179.25 179.59 1i2e h ALA 22 N 1.40 0.05 -0.81 0.00 0.00 -1.11 -2.50 119.26 116.30 1i2e h ALA 22 Ca 0.39 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1i2e h ALA 22 Cb 0.07 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.81 1i2e h ALA 22 CO -0.14 -0.21 0.51 0.78 0.00 0.00 0.00 179.25 180.18 1i2e h GLY 23 N -0.32 1.15 1.24 0.00 0.00 -0.84 -2.50 103.07 101.81 1i2e h GLY 23 Ca 0.01 -0.45 -0.09 0.00 0.00 0.00 0.00 47.33 46.80 1i2e h GLY 23 CO 0.01 0.44 -0.01 -1.82 0.00 0.00 0.00 176.54 175.16 1i2e h TYR 24 N 1.10 0.98 -0.42 5.60 3.20 -0.76 -1.30 116.97 125.37 1i2e h TYR 24 Ca 0.29 -0.16 -0.02 0.00 3.14 0.00 0.00 58.73 61.98 1i2e h TYR 24 Cb -0.09 -0.26 -0.02 0.00 1.54 0.00 0.00 36.73 37.90 1i2e h TYR 24 CO -0.01 0.89 0.17 -0.22 -1.64 0.00 0.00 178.16 177.35 1i2e h LYS 25 N 0.84 0.62 -0.67 1.82 3.64 -1.12 0.81 116.57 122.51 1i2e h LYS 25 Ca 0.16 -0.11 -0.04 0.00 -1.27 0.00 0.00 60.65 59.38 1i2e h LYS 25 Cb 0.51 -0.10 -0.03 0.00 -0.41 0.00 0.00 32.23 32.20 1i2e h LYS 25 CO 0.03 0.58 0.26 -0.07 -2.27 0.00 0.00 179.45 177.97 1i2e h LEU 26 N 0.53 0.91 -0.19 5.20 -0.00 -1.30 -1.16 115.31 119.30 1i2e h LEU 26 Ca 0.14 -0.13 0.00 0.00 -0.00 0.00 0.00 57.88 57.89 1i2e h LEU 26 Cb 0.18 -0.24 -0.01 0.00 -0.00 0.00 0.00 40.66 40.60 1i2e h LEU 26 CO -0.01 0.82 0.12 -0.74 -0.00 0.00 0.00 178.44 178.63 1i2e h HIS 27 N 0.97 0.24 -0.22 1.13 2.76 -0.62 -0.05 115.15 119.35 1i2e h HIS 27 Ca 0.23 0.01 -0.04 0.00 -2.20 0.00 0.00 60.37 58.36 1i2e h HIS 27 Cb 0.20 -0.08 -0.01 0.00 1.55 0.00 0.00 27.41 29.07 1i2e h HIS 27 CO 0.02 0.15 -0.04 0.93 -1.30 0.00 0.00 177.93 177.68 1i2e h GLU 28 N 0.26 0.34 -0.00 5.26 5.08 -0.43 -2.38 114.58 122.70 1i2e h GLU 28 Ca 0.07 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1i2e h GLU 28 Cb -0.03 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.17 1i2e h GLU 28 CO -0.02 0.40 -0.20 -0.25 -1.00 0.00 0.00 179.01 177.94 1i2e n ASP 29 N -4.32 0.62 -1.19 1.42 8.00 -0.48 -4.94 116.55 115.66 1i2e n ASP 29 Ca 0.00 -0.56 -0.10 0.00 0.71 0.00 0.00 54.79 54.84 1i2e n ASP 29 Cb 0.23 0.00 -0.00 0.00 -0.02 0.00 0.00 41.12 41.33 1i2e n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1i2e n GLY 30 N 1.34 -0.04 3.61 0.44 0.00 -0.15 -5.03 105.19 105.37 1i2e n GLY 30 Ca 0.12 -0.45 -0.26 0.00 0.00 0.00 0.00 46.02 45.43 1i2e n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1i2e s GLU 31 N -4.56 2.21 0.09 1.61 2.02 -0.49 -5.04 118.70 114.55 1i2e s GLU 31 Ca 0.01 -1.22 0.02 0.00 0.02 0.00 0.00 54.97 53.81 1i2e s GLU 31 Cb -0.01 -2.23 -0.04 0.00 0.10 0.00 0.00 34.13 31.95 1i2e s GLU 31 CO 0.02 0.44 -0.07 0.95 0.02 0.00 0.00 175.26 176.61 1i2e s THR 32 N -1.77 0.74 0.04 3.63 -4.23 -1.26 -4.40 115.64 108.39 1i2e s THR 32 Ca 0.26 -1.78 0.01 0.00 -1.18 0.00 0.00 61.69 59.00 1i2e s THR 32 Cb -0.09 -1.49 -0.03 0.00 1.34 0.00 0.00 72.50 72.23 1i2e s THR 32 CO 0.17 -0.75 -0.05 0.54 -0.54 0.00 0.00 174.62 173.99 1i2e s VAL 33 N -3.12 0.33 0.00 2.29 0.11 0.61 -4.87 120.40 115.76 1i2e s VAL 33 Ca 0.08 -1.18 0.00 0.00 -2.93 0.00 0.00 61.98 57.95 1i2e s VAL 33 Cb 0.02 -0.67 0.00 0.00 -1.53 0.00 0.00 36.38 34.19 1i2e s VAL 33 CO -0.03 -0.55 0.00 0.61 -3.33 0.00 0.00 175.10 171.80 1i2e n GLY 34 N 1.21 -0.38 0.30 6.54 0.00 -1.26 -0.89 105.19 110.72 1i2e n GLY 34 Ca -0.21 -1.65 0.19 0.00 0.00 0.00 0.00 46.02 44.35 1i2e n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1i2e h SER 35 N 0.00 0.00 -0.71 1.61 0.02 -1.98 -1.84 113.55 110.64 1i2e h SER 35 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1i2e h SER 35 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1i2e h SER 35 CO 0.00 0.00 0.00 0.59 -1.14 0.00 0.00 176.83 176.28 1i2e n ASN 36 N -3.09 3.88 -3.40 3.07 3.02 -1.26 -4.99 115.26 112.49 1i2e n ASN 36 Ca -0.01 -2.03 -0.14 0.00 -0.03 0.00 0.00 54.58 52.38 1i2e n ASN 36 Cb 0.22 -0.48 0.01 0.00 -0.61 0.00 0.00 39.78 38.92 1i2e n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1i2e n SER 37 N 1.57 -6.44 -4.86 6.41 7.64 -0.69 -4.87 113.62 112.38 1i2e n SER 37 Ca 0.24 -0.54 -0.35 0.00 1.01 0.00 0.00 58.87 59.23 1i2e n SER 37 Cb 0.62 -3.89 -0.06 0.00 -1.01 0.00 0.00 64.21 59.88 1i2e n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1i2e s TYR 38 N -3.10 3.61 0.49 1.43 2.02 -0.06 -3.72 117.35 118.01 1i2e s TYR 38 Ca 0.11 0.86 -0.18 0.00 -0.37 0.00 0.00 57.07 57.49 1i2e s TYR 38 Cb -0.03 -2.21 -0.09 0.00 -0.40 0.00 0.00 41.96 39.23 1i2e s TYR 38 CO 0.81 0.53 0.98 -1.25 -1.57 0.00 0.00 175.55 175.05 1i2e s PRO 39 N -1.77 4.03 0.17 -1.71 0.04 -1.26 -0.28 135.00 134.21 1i2e s PRO 39 Ca 0.32 1.04 -0.01 0.00 0.04 0.00 0.00 61.00 62.39 1i2e s PRO 39 Cb -0.15 -2.15 -0.04 0.00 0.04 0.00 0.00 34.50 32.21 1i2e s PRO 39 CO 0.17 -0.21 0.09 -3.38 0.04 0.00 0.00 177.00 173.72 1i2e s HIS 40 N -2.43 1.06 0.35 0.56 -3.43 -1.04 -4.92 115.29 105.42 1i2e s HIS 40 Ca 0.60 -1.29 -0.29 0.00 -0.80 0.00 0.00 55.06 53.29 1i2e s HIS 40 Cb -0.10 -0.55 -0.11 0.00 -1.43 0.00 0.00 32.58 30.39 1i2e s HIS 40 CO 0.24 -0.55 1.52 1.17 -2.00 0.00 0.00 174.74 175.12 1i2e n LYS 41 N -0.20 2.68 -3.79 -0.38 4.81 -1.26 -0.43 118.16 119.58 1i2e n LYS 41 Ca -0.02 0.94 -0.37 0.00 -0.87 0.00 0.00 58.31 58.00 1i2e n LYS 41 Cb 0.65 -2.69 -0.13 0.00 0.02 0.00 0.00 35.03 32.88 1i2e n LYS 41 CO 0.00 0.00 0.00 -0.47 1.17 0.00 0.00 177.40 178.10 1i2e s TYR 42 N -0.75 3.18 -0.56 5.64 5.04 0.45 -4.68 117.35 125.67 1i2e s TYR 42 Ca 0.57 -1.25 0.26 0.00 -2.44 0.00 0.00 57.07 54.20 1i2e s TYR 42 Cb -0.48 -2.23 0.82 0.00 0.35 0.00 0.00 41.96 40.42 1i2e s TYR 42 CO 0.59 -0.66 1.75 -0.91 -1.34 0.00 0.00 175.55 174.98 1i2e h ASN 43 N 8.19 0.00 -5.27 4.32 2.35 -1.94 -3.37 115.58 119.86 1i2e h ASN 43 Ca -0.28 0.00 -0.28 0.00 -0.55 0.00 0.00 56.30 55.19 1i2e h ASN 43 Cb 1.10 0.00 0.16 0.00 0.05 0.00 0.00 38.32 39.63 1i2e h ASN 43 CO 0.60 0.00 -0.71 -3.20 -1.65 0.00 0.00 177.43 172.46 1i2e n ASN 44 N -2.45 -3.03 0.05 5.81 5.15 -1.26 -4.89 115.26 114.63 1i2e n ASN 44 Ca 0.04 -0.58 0.03 0.00 -0.60 0.00 0.00 54.58 53.48 1i2e n ASN 44 Cb 0.39 -4.69 0.42 0.00 -0.53 0.00 0.00 39.78 35.37 1i2e n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1i2e h TYR 45 N -1.53 0.43 0.00 1.20 0.05 -2.01 -1.88 116.97 113.23 1i2e h TYR 45 Ca -0.54 -0.01 -0.00 0.00 0.05 0.00 0.00 58.73 58.23 1i2e h TYR 45 Cb 1.30 -0.14 -0.00 0.00 1.01 0.00 0.00 36.73 38.90 1i2e h TYR 45 CO 0.37 0.34 -0.01 0.93 -1.05 0.00 0.00 178.16 178.73 1i2e h GLU 46 N 0.44 0.00 -1.13 4.88 3.07 -1.94 -3.46 114.58 116.44 1i2e h GLU 46 Ca 0.11 0.00 -0.06 0.00 -0.50 0.00 0.00 59.36 58.91 1i2e h GLU 46 Cb 0.08 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.00 1i2e h GLU 46 CO -0.01 0.01 -0.09 0.41 -1.40 0.00 0.00 179.01 177.92 1i2e n GLY 47 N -1.40 0.51 3.76 -3.84 0.00 -0.71 -5.01 105.19 98.50 1i2e n GLY 47 Ca -0.03 -0.64 -0.37 0.00 0.00 0.00 0.00 46.02 44.97 1i2e n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1i2e s PHE 48 N -2.63 2.70 -1.15 1.61 0.08 -1.26 -4.95 117.98 112.38 1i2e s PHE 48 Ca 0.05 1.49 -0.13 0.00 0.12 0.00 0.00 56.93 58.45 1i2e s PHE 48 Cb -0.02 -3.50 0.19 0.00 -0.57 0.00 0.00 43.02 39.12 1i2e s PHE 48 CO 0.06 -1.90 1.32 -0.51 -0.10 0.00 0.00 175.22 174.08 1i2e s ASP 49 N -1.26 7.06 0.40 1.36 1.01 -1.26 -5.02 116.67 118.96 1i2e s ASP 49 Ca 0.66 -2.99 -0.23 0.00 0.71 0.00 0.00 52.55 50.70 1i2e s ASP 49 Cb -0.32 -2.36 -0.10 0.00 1.01 0.00 0.00 42.92 41.15 1i2e s ASP 49 CO 0.38 -0.69 0.98 -0.36 0.21 0.00 0.00 175.17 175.68 1i2e s PHE 50 N 1.14 3.39 -0.41 4.23 0.08 -1.26 -4.96 117.98 120.19 1i2e s PHE 50 Ca 0.39 1.67 0.22 0.00 0.12 0.00 0.00 56.93 59.33 1i2e s PHE 50 Cb -0.05 -2.95 0.31 0.00 -0.57 0.00 0.00 43.02 39.77 1i2e s PHE 50 CO -0.03 -0.18 1.59 0.66 -0.10 0.00 0.00 175.22 177.16 1i2e h SER 51 N 2.39 0.00 -2.69 1.36 4.64 -1.94 -3.45 113.55 113.85 1i2e h SER 51 Ca -0.48 0.00 -0.57 0.00 -0.47 0.00 0.00 61.79 60.27 1i2e h SER 51 Cb 1.19 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.25 1i2e h SER 51 CO 0.62 0.05 -0.50 0.68 -0.87 0.00 0.00 176.83 176.81 1i2e s VAL 52 N -3.19 5.18 0.64 0.95 -7.23 -1.26 -5.10 120.40 110.39 1i2e s VAL 52 Ca 0.07 -0.68 -0.12 0.00 -1.81 0.00 0.00 61.98 59.44 1i2e s VAL 52 Cb 0.05 -3.62 -0.02 0.00 0.56 0.00 0.00 36.38 33.35 1i2e s VAL 52 CO 0.68 -0.03 1.04 -0.94 -0.31 0.00 0.00 175.10 175.54 1i2e s SER 53 N -3.00 5.80 0.88 4.85 1.04 -1.26 -5.04 113.70 116.96 1i2e s SER 53 Ca 0.34 1.58 -0.12 0.00 0.48 0.00 0.00 55.95 58.22 1i2e s SER 53 Cb -0.11 -2.49 0.16 0.00 0.10 0.00 0.00 66.02 63.67 1i2e s SER 53 CO 0.27 -1.16 1.22 -0.94 0.98 0.00 0.00 173.24 173.61 1i2e s SER 54 N -3.73 3.67 0.71 7.02 1.04 -1.26 -4.75 113.70 116.41 1i2e s SER 54 Ca 0.58 0.25 -0.15 0.00 0.48 0.00 0.00 55.95 57.11 1i2e s SER 54 Cb -0.13 -0.47 0.03 0.00 0.10 0.00 0.00 66.02 65.55 1i2e s SER 54 CO 0.50 -2.37 1.20 -2.84 0.98 0.00 0.00 173.24 170.72 1i2e s PRO 55 N -5.66 2.26 0.13 4.02 0.02 -1.26 -4.85 135.00 129.65 1i2e s PRO 55 Ca 0.70 1.75 0.08 0.00 0.02 0.00 0.00 61.00 63.55 1i2e s PRO 55 Cb -0.06 -1.85 -0.04 0.00 0.02 0.00 0.00 34.50 32.57 1i2e s PRO 55 CO 0.50 -1.75 -0.14 0.71 -0.33 0.00 0.00 177.00 176.00 1i2e s TYR 56 N -1.95 2.62 0.01 6.54 2.02 -1.26 -3.45 117.35 121.88 1i2e s TYR 56 Ca 0.74 -0.22 0.02 0.00 -0.37 0.00 0.00 57.07 57.24 1i2e s TYR 56 Cb -0.29 -1.36 -0.01 0.00 -0.40 0.00 0.00 41.96 39.90 1i2e s TYR 56 CO 0.44 0.43 -0.06 0.71 -1.57 0.00 0.00 175.55 175.50 1i2e s TYR 57 N -1.31 0.54 0.05 2.71 2.02 -0.11 -0.41 117.35 120.85 1i2e s TYR 57 Ca 0.21 -0.21 0.05 0.00 -0.37 0.00 0.00 57.07 56.74 1i2e s TYR 57 Cb -0.10 -0.34 -0.04 0.00 -0.40 0.00 0.00 41.96 41.08 1i2e s TYR 57 CO 0.12 -0.03 -0.06 -1.83 -1.57 0.00 0.00 175.55 172.19 1i2e s GLU 58 N -0.55 2.44 -0.10 -0.62 -1.05 0.42 -1.75 118.70 117.49 1i2e s GLU 58 Ca -0.01 -0.83 -0.07 0.00 -0.15 0.00 0.00 54.97 53.90 1i2e s GLU 58 Cb -0.04 -2.46 0.03 0.00 -0.44 0.00 0.00 34.13 31.22 1i2e s GLU 58 CO -0.00 0.56 0.25 -0.46 0.95 0.00 0.00 175.26 176.56 1i2e s TRP 59 N -1.14 -0.30 0.41 4.83 -0.11 -0.77 -2.51 118.94 119.36 1i2e s TRP 59 Ca 0.21 0.71 -0.26 0.00 1.22 0.00 0.00 56.10 57.98 1i2e s TRP 59 Cb -0.11 0.08 -0.08 0.00 -1.50 0.00 0.00 33.47 31.85 1i2e s TRP 59 CO 0.12 -0.17 1.30 -2.14 -4.62 0.00 0.00 176.95 171.44 1i2e s PRO 60 N 0.55 3.92 -0.12 5.86 0.02 -1.26 -0.40 135.00 143.56 1i2e s PRO 60 Ca -0.03 2.15 0.03 0.00 0.02 0.00 0.00 61.00 63.16 1i2e s PRO 60 Cb -0.05 -2.72 0.00 0.00 0.02 0.00 0.00 34.50 31.75 1i2e s PRO 60 CO -0.03 -0.53 -0.21 -1.50 -0.33 0.00 0.00 177.00 174.40 1i2e s ILE 61 N -1.27 2.23 -0.13 2.83 2.07 -1.05 -4.58 121.20 121.30 1i2e s ILE 61 Ca 0.58 -0.94 -0.06 0.00 -1.41 0.00 0.00 60.65 58.81 1i2e s ILE 61 Cb -0.38 -1.88 -0.04 0.00 0.13 0.00 0.00 42.46 40.29 1i2e s ILE 61 CO 0.48 0.55 0.10 -0.76 -1.91 0.00 0.00 174.94 173.41 1i2e s LEU 62 N 0.52 4.14 0.28 8.50 1.43 -1.26 -4.45 118.68 127.84 1i2e s LEU 62 Ca -0.13 0.33 0.23 0.00 -1.03 0.00 0.00 54.13 53.53 1i2e s LEU 62 Cb -0.17 -2.01 1.04 0.00 0.03 0.00 0.00 46.19 45.08 1i2e s LEU 62 CO 0.05 0.35 1.70 -1.54 0.23 0.00 0.00 176.35 177.13 1i2e n SER 63 N 2.36 0.64 0.23 2.29 3.41 -1.26 -1.82 113.62 119.47 1i2e n SER 63 Ca -0.19 0.69 0.14 0.00 -0.26 0.00 0.00 58.87 59.26 1i2e n SER 63 Cb 0.54 -0.82 0.38 0.00 -0.26 0.00 0.00 64.21 64.06 1i2e n SER 63 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1i2e h SER 64 N 0.00 0.00 0.00 4.04 4.64 -1.99 -3.47 113.55 116.77 1i2e h SER 64 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1i2e h SER 64 Cb 0.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 1i2e h SER 64 CO 0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 1i2e n GLY 65 N 0.68 1.48 3.85 -0.77 0.00 -0.76 -5.05 105.19 104.63 1i2e n GLY 65 Ca 0.03 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.73 1i2e n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1i2e s ASP 66 N -1.97 6.08 0.04 1.61 1.11 -1.26 -5.00 116.67 117.28 1i2e s ASP 66 Ca 0.00 1.53 -0.22 0.00 0.18 0.00 0.00 52.55 54.03 1i2e s ASP 66 Cb 0.00 -2.49 -0.06 0.00 1.07 0.00 0.00 42.92 41.44 1i2e s ASP 66 CO 0.00 -0.97 0.67 -0.69 1.18 0.00 0.00 175.17 175.37 1i2e s VAL 67 N -2.98 4.76 0.21 -1.27 1.01 -1.26 -4.29 120.40 116.57 1i2e s VAL 67 Ca 0.57 1.43 -0.32 0.00 0.00 0.00 0.00 61.98 63.66 1i2e s VAL 67 Cb -0.12 -4.02 -0.13 0.00 0.00 0.00 0.00 36.38 32.11 1i2e s VAL 67 CO 0.48 0.43 1.58 0.00 0.00 0.00 0.00 175.10 177.59 1i2e n TYR 68 N 2.49 2.44 -1.50 5.22 9.36 -1.26 -4.87 117.16 129.04 1i2e n TYR 68 Ca -0.06 0.25 0.01 0.00 3.32 0.00 0.00 57.90 61.42 1i2e n TYR 68 Cb 0.50 -2.56 0.01 0.00 -0.63 0.00 0.00 39.34 36.66 1i2e n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1i2e n SER 69 N 3.10 0.20 0.00 2.98 3.41 -1.26 -5.05 113.62 116.99 1i2e n SER 69 Ca 0.14 -1.68 0.00 0.00 -0.26 0.00 0.00 58.87 57.08 1i2e n SER 69 Cb 0.32 -0.13 0.00 0.00 -0.26 0.00 0.00 64.21 64.14 1i2e n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1i2e n GLY 70 N -0.09 1.53 6.58 5.00 0.00 -1.26 -4.79 105.19 112.15 1i2e n GLY 70 Ca 0.01 -2.19 0.00 0.00 0.00 0.00 0.00 46.02 43.84 1i2e n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i2e n GLY 71 N -1.20 -1.57 3.71 -0.02 0.00 -1.26 -4.82 105.19 100.03 1i2e n GLY 71 Ca 0.00 -1.36 -0.42 0.00 0.00 0.00 0.00 46.02 44.24 1i2e n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1i2e s SER 72 N -4.00 6.68 0.40 1.61 0.15 -1.26 -4.73 113.70 112.54 1i2e s SER 72 Ca 0.00 2.45 0.26 0.00 0.70 0.00 0.00 55.95 59.36 1i2e s SER 72 Cb 0.00 -2.58 0.65 0.00 -1.71 0.00 0.00 66.02 62.38 1i2e s SER 72 CO 0.00 -0.79 1.71 -0.65 1.20 0.00 0.00 173.24 174.71 1i2e h PRO 73 N 7.38 0.00 0.00 5.44 0.11 -1.99 -3.50 132.00 139.44 1i2e h PRO 73 Ca -0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.69 1i2e h PRO 73 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1i2e h PRO 73 CO 0.91 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 179.11 1i2e n GLY 74 N 0.90 -1.84 0.11 -0.55 0.00 -1.26 -4.42 105.19 98.12 1i2e n GLY 74 Ca 0.04 -1.36 0.10 0.00 0.00 0.00 0.00 46.02 44.79 1i2e n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i2e n ALA 75 N 0.37 4.32 -2.91 4.61 0.00 -1.26 -5.00 120.51 120.65 1i2e n ALA 75 Ca 0.00 -0.57 -0.30 0.00 0.00 0.00 0.00 53.44 52.57 1i2e n ALA 75 Cb 0.00 -0.72 -0.04 0.00 0.00 0.00 0.00 19.45 18.69 1i2e n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1i2e s ASP 76 N -2.74 6.26 -0.02 0.00 1.01 -1.26 -1.15 116.67 118.77 1i2e s ASP 76 Ca 0.10 0.22 -0.07 0.00 0.71 0.00 0.00 52.55 53.50 1i2e s ASP 76 Cb 0.15 -1.89 0.01 0.00 1.01 0.00 0.00 42.92 42.20 1i2e s ASP 76 CO 0.75 0.15 0.15 -0.13 0.21 0.00 0.00 175.17 176.30 1i2e s ARG 77 N -2.64 0.42 -0.06 8.23 1.81 0.19 -2.54 118.95 124.36 1i2e s ARG 77 Ca 0.34 -0.22 -0.03 0.00 -1.72 0.00 0.00 55.73 54.11 1i2e s ARG 77 Cb -0.12 0.18 -0.04 0.00 -0.45 0.00 0.00 34.95 34.52 1i2e s ARG 77 CO 0.27 -0.09 0.08 0.14 -0.68 0.00 0.00 175.30 175.02 1i2e s VAL 78 N -0.99 4.82 -0.16 3.52 -7.23 0.46 -1.12 120.40 119.71 1i2e s VAL 78 Ca -0.11 -0.20 0.00 0.00 -1.81 0.00 0.00 61.98 59.87 1i2e s VAL 78 Cb -0.06 -3.13 0.00 0.00 0.56 0.00 0.00 36.38 33.75 1i2e s VAL 78 CO 0.01 0.49 -0.16 -0.69 -0.31 0.00 0.00 175.10 174.44 1i2e s VAL 79 N -1.07 2.57 0.22 1.32 1.01 0.53 -1.85 120.40 123.13 1i2e s VAL 79 Ca 0.18 -0.80 0.04 0.00 0.00 0.00 0.00 61.98 61.40 1i2e s VAL 79 Cb -0.12 -2.08 -0.05 0.00 0.00 0.00 0.00 36.38 34.13 1i2e s VAL 79 CO 0.08 0.52 -0.02 0.72 0.00 0.00 0.00 175.10 176.40 1i2e s PHE 80 N 0.86 1.53 0.29 5.22 -0.12 -0.72 0.24 117.98 125.27 1i2e s PHE 80 Ca -0.05 -0.89 0.02 0.00 -0.05 0.00 0.00 56.93 55.96 1i2e s PHE 80 Cb -0.15 -0.87 0.02 0.00 -0.63 0.00 0.00 43.02 41.39 1i2e s PHE 80 CO -0.01 -0.01 0.20 0.27 -0.05 0.00 0.00 175.22 175.61 1i2e n ASN 81 N -0.39 2.01 0.28 1.98 0.23 -0.50 -0.93 115.26 117.95 1i2e n ASN 81 Ca -0.06 -2.03 0.15 0.00 -0.53 0.00 0.00 54.58 52.12 1i2e n ASN 81 Cb 0.63 -0.00 0.91 0.00 -2.08 0.00 0.00 39.78 39.24 1i2e n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1i2e h GLU 82 N 0.00 0.00 -0.26 -3.83 4.57 -1.85 -0.27 114.58 112.95 1i2e h GLU 82 Ca -0.19 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.99 1i2e h GLU 82 Cb 0.68 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.27 1i2e h GLU 82 CO 0.30 0.00 0.00 0.09 -1.18 0.00 0.00 179.01 178.22 1i2e n ASN 83 N -3.84 1.82 -3.21 1.04 5.03 -1.26 -4.90 115.26 109.93 1i2e n ASN 83 Ca -0.02 -1.84 -0.20 0.00 0.87 0.00 0.00 54.58 53.38 1i2e n ASN 83 Cb 0.12 -0.17 0.07 0.00 -1.02 0.00 0.00 39.78 38.78 1i2e n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1i2e n ASN 84 N 0.45 -5.18 -4.74 6.41 4.05 -0.11 -5.01 115.26 111.14 1i2e n ASN 84 Ca 0.14 -0.49 -0.35 0.00 0.45 0.00 0.00 54.58 54.34 1i2e n ASN 84 Cb 0.32 -4.51 -0.08 0.00 1.23 0.00 0.00 39.78 36.74 1i2e n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 1i2e s GLN 85 N -5.99 3.06 -0.13 1.20 -0.21 -1.26 -4.89 119.66 111.46 1i2e s GLN 85 Ca 0.42 -0.39 -0.28 0.00 0.02 0.00 0.00 55.36 55.13 1i2e s GLN 85 Cb -0.19 -2.87 -0.01 0.00 1.00 0.00 0.00 33.01 30.95 1i2e s GLN 85 CO 0.64 0.70 0.96 -1.17 -2.12 0.00 0.00 175.29 174.30 1i2e s LEU 86 N -1.16 4.22 -0.15 2.90 2.96 -1.26 -1.41 118.68 124.79 1i2e s LEU 86 Ca 0.16 1.43 -0.07 0.00 -0.22 0.00 0.00 54.13 55.43 1i2e s LEU 86 Cb -0.12 -3.47 -0.24 0.00 0.50 0.00 0.00 46.19 42.86 1i2e s LEU 86 CO 0.06 -0.44 0.27 0.00 -1.32 0.00 0.00 176.35 174.91 1i2e n ALA 87 N 5.11 0.95 0.00 5.97 0.00 0.14 -4.86 120.51 127.81 1i2e n ALA 87 Ca 0.08 -0.65 0.00 0.00 0.00 0.00 0.00 53.44 52.87 1i2e n ALA 87 Cb 0.49 -0.59 0.00 0.00 0.00 0.00 0.00 19.45 19.35 1i2e n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1i2e n GLY 88 N 1.96 -0.42 3.12 0.00 0.00 -1.09 -4.68 105.19 104.08 1i2e n GLY 88 Ca -0.34 -1.05 -0.32 0.00 0.00 0.00 0.00 46.02 44.31 1i2e n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1i2e s VAL 89 N -2.00 1.90 0.30 1.61 1.01 -1.26 -0.35 120.40 121.61 1i2e s VAL 89 Ca 0.00 -0.87 0.05 0.00 0.00 0.00 0.00 61.98 61.16 1i2e s VAL 89 Cb 0.00 -1.70 -0.06 0.00 0.00 0.00 0.00 36.38 34.62 1i2e s VAL 89 CO 0.00 0.52 0.01 0.27 0.00 0.00 0.00 175.10 175.90 1i2e s ILE 90 N 1.00 1.35 0.04 2.22 -4.36 -0.27 -0.86 121.20 120.31 1i2e s ILE 90 Ca -0.04 -2.05 -0.17 0.00 -0.26 0.00 0.00 60.65 58.14 1i2e s ILE 90 Cb -0.15 -2.62 0.03 0.00 1.25 0.00 0.00 42.46 40.98 1i2e s ILE 90 CO -0.05 -0.15 0.38 0.28 0.24 0.00 0.00 174.94 175.64 1i2e s THR 91 N -3.20 0.06 -0.41 8.37 -1.32 -0.15 -0.64 115.64 118.36 1i2e s THR 91 Ca 0.33 -0.52 0.23 0.00 -1.21 0.00 0.00 61.69 60.52 1i2e s THR 91 Cb 0.07 -0.94 0.21 0.00 -1.51 0.00 0.00 72.50 70.33 1i2e s THR 91 CO 0.13 -0.29 1.43 0.45 -2.21 0.00 0.00 174.62 174.13 1i2e h HIS 92 N 3.09 0.00 -2.59 9.09 3.86 -1.34 -0.49 115.15 126.78 1i2e h HIS 92 Ca -0.31 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.37 1i2e h HIS 92 Cb 1.20 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.70 1i2e h HIS 92 CO 0.42 0.00 1.07 0.99 0.86 0.00 0.00 177.93 181.27 1i2e s THR 93 N -3.25 2.75 0.00 2.45 2.01 -1.26 -1.52 115.64 116.82 1i2e s THR 93 Ca 0.05 0.22 0.00 0.00 0.31 0.00 0.00 61.69 62.27 1i2e s THR 93 Cb 0.07 -3.14 0.00 0.00 0.01 0.00 0.00 72.50 69.44 1i2e s THR 93 CO 0.71 -0.00 0.00 0.61 -0.69 0.00 0.00 174.62 175.24 1i2e n GLY 94 N 4.15 0.65 3.37 4.40 0.00 -1.26 -4.73 105.19 111.77 1i2e n GLY 94 Ca 0.17 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.89 1i2e n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i2e s ALA 95 N -2.35 2.34 0.34 4.61 0.00 -0.57 -4.97 121.76 121.16 1i2e s ALA 95 Ca 0.00 -1.25 -0.27 0.00 0.00 0.00 0.00 51.96 50.45 1i2e s ALA 95 Cb 0.00 -0.55 -0.09 0.00 0.00 0.00 0.00 23.12 22.48 1i2e s ALA 95 CO 0.00 0.54 1.09 -1.54 0.00 0.00 0.00 175.76 175.86 1i2e s SER 96 N -1.27 6.97 1.34 0.00 1.04 -1.26 -4.74 113.70 115.77 1i2e s SER 96 Ca 0.12 2.20 0.00 0.00 0.48 0.00 0.00 55.95 58.76 1i2e s SER 96 Cb -0.10 -2.61 0.00 0.00 0.10 0.00 0.00 66.02 63.41 1i2e s SER 96 CO 0.03 -0.35 0.00 0.61 0.98 0.00 0.00 173.24 174.51 1i2e n GLY 97 N 0.80 3.17 1.71 7.32 0.00 -1.26 -1.79 105.19 115.15 1i2e n GLY 97 Ca 0.02 -0.15 0.07 0.00 0.00 0.00 0.00 46.02 45.96 1i2e n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1i2e n ASN 98 N 3.07 5.13 -4.84 1.61 5.03 -1.26 -4.96 115.26 119.03 1i2e n ASN 98 Ca 0.00 -2.76 -0.29 0.00 0.87 0.00 0.00 54.58 52.40 1i2e n ASN 98 Cb 0.00 -0.65 0.10 0.00 -1.02 0.00 0.00 39.78 38.21 1i2e n ASN 98 CO 0.00 0.00 0.00 0.20 -1.83 0.00 0.00 177.26 175.63 1i2e s ASN 99 N -0.73 4.29 0.19 6.41 0.02 -0.74 -5.02 114.94 119.36 1i2e s ASN 99 Ca 0.49 0.98 0.09 0.00 -1.02 0.00 0.00 52.86 53.39 1i2e s ASN 99 Cb 0.36 -1.58 -0.04 0.00 0.02 0.00 0.00 41.25 40.01 1i2e s ASN 99 CO 0.16 -2.06 -0.17 -0.36 0.02 0.00 0.00 177.10 174.69 1i2e s PHE 100 N -3.38 1.85 0.09 2.20 0.08 -1.26 -4.37 117.98 113.20 1i2e s PHE 100 Ca 0.62 -0.48 0.03 0.00 0.12 0.00 0.00 56.93 57.22 1i2e s PHE 100 Cb -0.13 -0.89 -0.04 0.00 -0.57 0.00 0.00 43.02 41.40 1i2e s PHE 100 CO 0.52 0.39 -0.09 0.14 -0.10 0.00 0.00 175.22 176.07 1i2e s VAL 101 N -2.36 0.88 0.52 -0.44 -7.23 -0.19 -4.94 120.40 106.64 1i2e s VAL 101 Ca 0.19 -1.64 -0.17 0.00 -1.81 0.00 0.00 61.98 58.55 1i2e s VAL 101 Cb -0.04 -1.35 -0.07 0.00 0.56 0.00 0.00 36.38 35.47 1i2e s VAL 101 CO 0.08 -0.59 1.00 -1.61 -0.31 0.00 0.00 175.10 173.67 1i2e s GLU 102 N -2.85 3.81 0.04 4.82 2.02 -1.26 -0.98 118.70 124.31 1i2e s GLU 102 Ca 0.05 1.09 -0.22 0.00 0.02 0.00 0.00 54.97 55.91 1i2e s GLU 102 Cb -0.02 -2.11 -0.06 0.00 0.10 0.00 0.00 34.13 32.04 1i2e s GLU 102 CO -0.01 -0.39 0.66 0.00 0.02 0.00 0.00 175.26 175.54