#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jrr s ASP 3 N 0.00 6.42 0.00 1.62 2.15 -1.26 -4.90 116.67 120.70 1jrr s ASP 3 Ca 0.00 0.58 0.28 0.00 0.43 0.00 0.00 52.55 53.84 1jrr s ASP 3 Cb 0.00 -2.55 1.50 0.00 -0.30 0.00 0.00 42.92 41.58 1jrr s ASP 3 CO 0.00 -1.41 1.97 0.18 -0.17 0.00 0.00 175.17 175.74 1jrr n LEU 4 N 8.56 0.00 -0.68 -1.34 4.77 -1.26 -3.16 117.00 123.88 1jrr n LEU 4 Ca 0.14 0.17 0.08 0.00 -0.03 0.00 0.00 56.01 56.37 1jrr n LEU 4 Cb 0.49 -0.17 0.21 0.00 -2.33 0.00 0.00 43.42 41.62 1jrr n LEU 4 CO 0.71 -0.02 0.66 0.00 -1.33 0.00 0.00 177.39 177.42 1jrr h VAL 6 N 1.49 0.92 -0.48 0.00 3.04 -1.89 -1.84 116.25 117.49 1jrr h VAL 6 Ca 0.00 -0.19 0.02 0.00 -1.01 0.00 0.00 66.70 65.52 1jrr h VAL 6 Cb 1.21 0.31 -0.03 0.00 -2.01 0.00 0.00 31.29 30.76 1jrr h VAL 6 CO 0.14 0.10 0.28 0.00 -1.01 0.00 0.00 177.57 177.08 1jrr h ALA 7 N 1.34 0.61 -0.30 3.17 0.00 -1.87 -0.09 119.26 122.12 1jrr h ALA 7 Ca 0.28 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.12 1jrr h ALA 7 Cb 0.22 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1jrr h ALA 7 CO -0.20 -0.03 -0.09 -0.91 0.00 0.00 0.00 179.25 178.03 1jrr h ASN 8 N 0.57 0.46 -0.16 0.00 -0.26 -1.68 -1.10 115.58 113.41 1jrr h ASN 8 Ca 0.19 -0.11 -0.15 0.00 -0.56 0.00 0.00 56.30 55.68 1jrr h ASN 8 Cb 0.02 -0.12 0.00 0.00 -1.06 0.00 0.00 38.32 37.16 1jrr h ASN 8 CO -0.09 0.59 -0.47 0.74 -1.06 0.00 0.00 177.43 177.14 1jrr h THR 9 N 0.45 1.34 -0.66 2.81 2.02 -0.84 0.02 112.91 118.05 1jrr h THR 9 Ca 0.09 -1.73 0.03 0.00 0.77 0.00 0.00 66.41 65.57 1jrr h THR 9 Cb 0.43 1.99 -0.04 0.00 -1.74 0.00 0.00 68.15 68.79 1jrr h THR 9 CO 0.02 0.53 0.40 -0.07 0.37 0.00 0.00 175.52 176.78 1jrr h LEU 10 N 0.27 0.65 -0.28 2.58 3.38 -0.83 -1.29 115.31 119.79 1jrr h LEU 10 Ca -0.01 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1jrr h LEU 10 Cb 1.09 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.70 1jrr h LEU 10 CO 0.10 0.45 0.13 0.15 0.09 0.00 0.00 178.44 179.36 1jrr h PHE 11 N 0.78 0.41 -0.44 1.13 3.57 -1.14 -1.94 116.94 119.30 1jrr h PHE 11 Ca 0.27 -0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.82 1jrr h PHE 11 Cb 0.05 -0.13 -0.06 0.00 2.79 0.00 0.00 35.95 38.60 1jrr h PHE 11 CO -0.05 0.38 0.10 0.00 -2.23 0.00 0.00 178.31 176.50 1jrr h ALA 12 N 0.99 0.49 -0.43 2.41 0.00 -0.54 0.25 119.26 122.44 1jrr h ALA 12 Ca 0.10 0.09 -0.12 0.00 0.00 0.00 0.00 54.91 54.97 1jrr h ALA 12 Cb 0.13 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1jrr h ALA 12 CO -0.01 -0.30 -0.20 -0.07 0.00 0.00 0.00 179.25 178.66 1jrr h LEU 13 N 0.23 0.92 -0.60 0.00 3.38 -1.13 -0.70 115.31 117.42 1jrr h LEU 13 Ca 0.22 -0.40 -0.12 0.00 0.09 0.00 0.00 57.88 57.67 1jrr h LEU 13 Cb 0.27 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 1jrr h LEU 13 CO -0.28 1.12 -0.16 -1.13 0.09 0.00 0.00 178.44 178.08 1jrr h ASN 14 N 0.72 0.96 -0.24 -0.43 -0.00 -0.91 -1.38 115.58 114.30 1jrr h ASN 14 Ca 0.10 -0.33 -0.00 0.00 -0.00 0.00 0.00 56.30 56.06 1jrr h ASN 14 Cb 0.77 -0.26 -0.01 0.00 -0.00 0.00 0.00 38.32 38.82 1jrr h ASN 14 CO 0.06 1.10 0.15 0.25 -0.00 0.00 0.00 177.43 178.99 1jrr h LEU 15 N 0.83 0.29 -0.66 0.34 5.85 -0.39 -1.92 115.31 119.65 1jrr h LEU 15 Ca 0.12 -0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.84 1jrr h LEU 15 Cb 0.71 -0.07 -0.05 0.00 0.37 0.00 0.00 40.66 41.62 1jrr h LEU 15 CO 0.05 0.25 0.39 0.15 -0.34 0.00 0.00 178.44 178.94 1jrr h PHE 16 N 0.30 0.72 -0.79 1.25 3.57 -0.91 0.01 116.94 121.10 1jrr h PHE 16 Ca 0.09 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.64 1jrr h PHE 16 Cb 0.01 -0.23 -0.04 0.00 2.79 0.00 0.00 35.95 38.48 1jrr h PHE 16 CO -0.05 0.38 0.52 -0.22 -2.23 0.00 0.00 178.31 176.72 1jrr h LYS 17 N 0.74 0.96 0.11 1.11 3.64 -0.90 -0.72 116.57 121.53 1jrr h LYS 17 Ca 0.28 -0.06 -0.29 0.00 -1.27 0.00 0.00 60.65 59.31 1jrr h LYS 17 Cb 0.10 -0.22 0.03 0.00 -0.41 0.00 0.00 32.23 31.73 1jrr h LYS 17 CO -0.14 0.64 -1.23 0.45 -2.27 0.00 0.00 179.45 176.90 1jrr h HIS 18 N 0.99 0.94 -0.42 1.91 3.86 -0.84 -3.04 115.15 118.55 1jrr h HIS 18 Ca 0.31 -0.59 -0.03 0.00 -1.16 0.00 0.00 60.37 58.90 1jrr h HIS 18 Cb 0.01 -0.08 -0.02 0.00 1.06 0.00 0.00 27.41 28.39 1jrr h HIS 18 CO -0.00 1.44 0.13 1.25 0.86 0.00 0.00 177.93 181.61 1jrr h LEU 19 N 0.26 0.55 -1.83 2.43 5.85 -0.69 -1.45 115.31 120.43 1jrr h LEU 19 Ca -0.18 -0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.47 1jrr h LEU 19 Cb 1.90 -0.14 -0.00 0.00 0.37 0.00 0.00 40.66 42.78 1jrr h LEU 19 CO 0.23 0.53 -0.03 0.00 -0.34 0.00 0.00 178.44 178.83 1jrr h ALA 20 N 1.55 1.03 -0.28 1.25 0.00 -1.06 -0.01 119.26 121.75 1jrr h ALA 20 Ca 0.14 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.91 1jrr h ALA 20 Cb 0.18 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1jrr h ALA 20 CO -0.01 0.04 -0.32 0.87 0.00 0.00 0.00 179.25 179.83 1jrr h LYS 21 N 0.00 0.59 0.00 0.00 1.79 -1.15 -1.16 116.57 116.64 1jrr h LYS 21 Ca -0.00 -0.26 -0.19 0.00 -2.18 0.00 0.00 60.65 58.02 1jrr h LYS 21 Cb 0.40 -0.01 -0.03 0.00 -1.58 0.00 0.00 32.23 31.01 1jrr h LYS 21 CO 0.00 0.83 -0.91 0.00 -1.08 0.00 0.00 179.45 178.29 1jrr h ALA 22 N 1.15 0.50 -2.30 3.86 0.00 -1.26 -3.40 119.26 117.81 1jrr h ALA 22 Ca 0.06 -0.82 -0.58 0.00 0.00 0.00 0.00 54.91 53.56 1jrr h ALA 22 Cb 0.80 -0.14 -0.38 0.00 0.00 0.00 0.00 17.79 18.06 1jrr h ALA 22 CO 0.07 1.13 -0.99 0.45 0.00 0.00 0.00 179.25 179.90 1jrr n SER 23 N -3.47 -0.23 0.22 0.00 2.88 -0.12 -5.02 113.62 107.88 1jrr n SER 23 Ca -0.00 -2.47 0.15 0.00 -1.33 0.00 0.00 58.87 55.22 1jrr n SER 23 Cb 0.86 -0.58 0.51 0.00 -0.75 0.00 0.00 64.21 64.25 1jrr n SER 23 CO 0.00 0.00 0.00 1.55 -1.23 0.00 0.00 175.04 175.36 1jrr h PRO 24 N 5.28 0.00 0.00 -1.46 0.13 -1.45 -3.40 132.00 131.09 1jrr h PRO 24 Ca 0.22 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.35 1jrr h PRO 24 Cb 0.90 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.03 1jrr h PRO 24 CO 0.40 0.00 -0.29 0.25 -0.23 0.00 0.00 178.00 178.14 1jrr n THR 25 N -2.88 0.00 -1.23 1.56 -2.24 -1.26 -5.02 114.28 103.22 1jrr n THR 25 Ca 0.02 0.00 -0.30 0.00 -2.27 0.00 0.00 64.05 61.50 1jrr n THR 25 Cb 0.36 -0.27 0.13 0.00 -2.10 0.00 0.00 70.33 68.45 1jrr n THR 25 CO 0.00 0.00 0.00 -1.58 -0.57 0.00 0.00 175.07 172.92 1jrr s GLN 26 N -1.29 1.40 0.35 -0.78 2.00 -1.26 -4.75 119.66 115.33 1jrr s GLN 26 Ca 0.00 0.85 -0.27 0.00 -2.00 0.00 0.00 55.36 53.94 1jrr s GLN 26 Cb 0.00 -1.82 -0.12 0.00 0.80 0.00 0.00 33.01 31.87 1jrr s GLN 26 CO 0.00 -2.15 1.12 0.09 -0.50 0.00 0.00 175.29 173.85 1jrr n ASN 27 N -3.82 1.85 -4.01 6.67 3.02 -1.26 -4.81 115.26 112.89 1jrr n ASN 27 Ca 0.07 1.14 -0.18 0.00 -0.03 0.00 0.00 54.58 55.58 1jrr n ASN 27 Cb 0.55 -1.38 -0.15 0.00 -0.61 0.00 0.00 39.78 38.19 1jrr n ASN 27 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 1jrr s LEU 28 N -0.45 2.02 -0.23 3.41 1.43 -0.51 -4.96 118.68 119.38 1jrr s LEU 28 Ca 0.59 -0.16 -0.15 0.00 -1.03 0.00 0.00 54.13 53.38 1jrr s LEU 28 Cb -0.60 -0.44 0.07 0.00 0.03 0.00 0.00 46.19 45.25 1jrr s LEU 28 CO 0.60 0.10 0.58 0.12 0.23 0.00 0.00 176.35 177.98 1jrr s PHE 29 N -0.21 -0.84 0.23 0.29 5.36 -1.26 -0.57 117.98 120.98 1jrr s PHE 29 Ca 0.03 1.76 -0.16 0.00 -0.96 0.00 0.00 56.93 57.60 1jrr s PHE 29 Cb -0.03 0.44 0.01 0.00 -0.34 0.00 0.00 43.02 43.10 1jrr s PHE 29 CO -0.00 -0.43 0.54 -0.48 -1.46 0.00 0.00 175.22 173.39 1jrr s LEU 30 N 1.31 0.13 -0.40 6.12 2.34 -0.70 -4.59 118.68 122.89 1jrr s LEU 30 Ca -0.08 -0.68 -0.03 0.00 0.06 0.00 0.00 54.13 53.40 1jrr s LEU 30 Cb -0.06 2.09 0.10 0.00 -0.56 0.00 0.00 46.19 47.77 1jrr s LEU 30 CO -0.14 -1.14 0.18 -0.55 -1.06 0.00 0.00 176.35 173.65 1jrr s SER 31 N -2.94 5.22 0.38 1.48 0.15 -1.26 -1.52 113.70 115.21 1jrr s SER 31 Ca 0.15 -1.97 0.05 0.00 0.70 0.00 0.00 55.95 54.88 1jrr s SER 31 Cb -0.02 -1.82 0.75 0.00 -1.71 0.00 0.00 66.02 63.23 1jrr s SER 31 CO 0.04 -0.51 2.01 -0.65 1.20 0.00 0.00 173.24 175.32 1jrr h PRO 32 N 8.03 0.61 -0.41 5.44 0.11 -1.79 -2.55 132.00 141.44 1jrr h PRO 32 Ca -0.13 -0.05 0.06 0.00 0.11 0.00 0.00 66.00 65.98 1jrr h PRO 32 Cb 1.05 -0.13 -0.05 0.00 0.11 0.00 0.00 31.00 31.98 1jrr h PRO 32 CO 0.68 0.45 0.12 2.35 -0.21 0.00 0.00 178.00 181.38 1jrr h TRP 33 N 0.62 0.20 -0.61 0.65 2.91 -1.70 0.48 115.95 118.50 1jrr h TRP 33 Ca 0.16 0.02 -0.01 0.00 1.13 0.00 0.00 58.89 60.19 1jrr h TRP 33 Cb 0.01 -0.03 -0.03 0.00 -0.51 0.00 0.00 29.16 28.60 1jrr h TRP 33 CO 0.00 0.06 0.34 1.03 -1.03 0.00 0.00 178.44 178.84 1jrr h SER 34 N 0.26 0.75 -0.30 2.65 0.87 -1.74 -0.75 113.55 115.29 1jrr h SER 34 Ca 0.20 -0.09 -0.05 0.00 -1.23 0.00 0.00 61.79 60.61 1jrr h SER 34 Cb 0.21 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 61.97 1jrr h SER 34 CO -0.23 0.62 -0.03 0.40 -0.53 0.00 0.00 176.83 177.07 1jrr h ILE 35 N 0.82 1.27 -0.68 2.23 2.04 -1.08 -2.19 117.51 119.93 1jrr h ILE 35 Ca 0.21 -1.00 0.03 0.00 1.00 0.00 0.00 64.86 65.10 1jrr h ILE 35 Cb 0.03 1.32 -0.04 0.00 -0.74 0.00 0.00 36.82 37.40 1jrr h ILE 35 CO -0.04 0.32 0.42 0.28 0.00 0.00 0.00 178.15 179.14 1jrr h SER 36 N 0.33 0.70 -0.13 1.72 0.02 -0.68 -0.38 113.55 115.13 1jrr h SER 36 Ca 0.08 -0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.03 1jrr h SER 36 Cb 0.48 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.86 1jrr h SER 36 CO 0.02 0.48 0.08 0.28 -1.14 0.00 0.00 176.83 176.55 1jrr h SER 37 N 0.83 0.15 -0.34 3.07 0.02 -0.99 0.14 113.55 116.43 1jrr h SER 37 Ca 0.27 -0.05 0.01 0.00 -0.84 0.00 0.00 61.79 61.18 1jrr h SER 37 Cb 0.01 -0.04 -0.02 0.00 0.14 0.00 0.00 62.40 62.49 1jrr h SER 37 CO -0.10 0.16 0.21 0.74 -1.14 0.00 0.00 176.83 176.69 1jrr h THR 38 N 0.14 1.05 0.00 -2.27 2.02 -1.14 -2.61 112.91 110.10 1jrr h THR 38 Ca 0.05 -0.15 -0.06 0.00 0.77 0.00 0.00 66.41 67.02 1jrr h THR 38 Cb 0.03 0.59 -0.01 0.00 -1.74 0.00 0.00 68.15 67.02 1jrr h THR 38 CO -0.01 0.08 -0.28 0.24 0.37 0.00 0.00 175.52 175.91 1jrr h MET 39 N 0.42 0.00 -0.68 6.66 2.86 -0.88 -2.16 114.93 121.15 1jrr h MET 39 Ca 0.13 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.69 1jrr h MET 39 Cb -0.02 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.62 1jrr h MET 39 CO -0.05 0.28 0.12 0.00 1.06 0.00 0.00 176.91 178.33 1jrr h ALA 40 N 1.72 0.90 -0.37 6.32 0.00 -0.61 0.16 119.26 127.37 1jrr h ALA 40 Ca -0.00 -0.27 -0.11 0.00 0.00 0.00 0.00 54.91 54.53 1jrr h ALA 40 Cb 0.63 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1jrr h ALA 40 CO 0.04 0.66 -0.23 0.52 0.00 0.00 0.00 179.25 180.24 1jrr h MET 41 N 1.04 0.73 -0.24 0.00 2.86 -1.06 -1.42 114.93 116.84 1jrr h MET 41 Ca 0.21 -0.29 -0.03 0.00 -2.06 0.00 0.00 59.70 57.53 1jrr h MET 41 Cb 0.43 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.04 1jrr h MET 41 CO 0.01 0.89 0.03 0.28 1.06 0.00 0.00 176.91 179.18 1jrr h VAL 42 N 0.64 1.24 -0.91 -2.22 2.07 -1.07 -3.08 116.25 112.91 1jrr h VAL 42 Ca 0.09 -0.81 0.16 0.00 0.82 0.00 0.00 66.70 66.97 1jrr h VAL 42 Cb 0.72 1.30 -0.10 0.00 -1.52 0.00 0.00 31.29 31.70 1jrr h VAL 42 CO 0.06 0.25 0.51 0.22 0.02 0.00 0.00 177.57 178.63 1jrr h TYR 43 N 0.20 0.89 -0.53 1.57 3.20 -0.50 -0.38 116.97 121.42 1jrr h TYR 43 Ca 0.07 0.03 0.15 0.00 3.14 0.00 0.00 58.73 62.13 1jrr h TYR 43 Cb 0.35 -0.26 -0.02 0.00 1.54 0.00 0.00 36.73 38.34 1jrr h TYR 43 CO 0.03 0.21 0.41 1.98 -1.64 0.00 0.00 178.16 179.14 1jrr h MET 44 N 0.69 0.00 -0.00 1.82 4.05 -1.17 -1.20 114.93 119.12 1jrr h MET 44 Ca 0.51 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.93 1jrr h MET 44 Cb 0.74 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.54 1jrr h MET 44 CO -0.37 0.00 -0.53 0.41 0.23 0.00 0.00 176.91 176.65 1jrr n GLY 45 N -1.61 -0.87 3.85 1.39 0.00 -0.17 -4.78 105.19 103.00 1jrr n GLY 45 Ca 0.10 -0.45 -0.32 0.00 0.00 0.00 0.00 46.02 45.35 1jrr n GLY 45 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1jrr s SER 46 N -2.80 6.69 0.25 1.61 1.04 -0.45 -1.17 113.70 118.87 1jrr s SER 46 Ca 0.15 1.34 -0.00 0.00 0.48 0.00 0.00 55.95 57.92 1jrr s SER 46 Cb 0.18 -2.40 -0.03 0.00 0.10 0.00 0.00 66.02 63.87 1jrr s SER 46 CO 0.67 -0.35 0.24 -0.13 0.98 0.00 0.00 173.24 174.65 1jrr s ARG 47 N -3.46 1.46 3.56 4.02 1.81 -0.27 -4.62 118.95 121.44 1jrr s ARG 47 Ca 0.55 -1.70 0.00 0.00 -1.72 0.00 0.00 55.73 52.86 1jrr s ARG 47 Cb -0.10 0.33 0.00 0.00 -0.45 0.00 0.00 34.95 34.73 1jrr s ARG 47 CO 0.23 -0.53 0.00 0.41 -0.68 0.00 0.00 175.30 174.74 1jrr n GLY 48 N -0.40 1.86 0.27 -3.53 0.00 -1.26 -1.95 105.19 100.18 1jrr n GLY 48 Ca 0.03 -0.44 0.12 0.00 0.00 0.00 0.00 46.02 45.73 1jrr n GLY 48 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1jrr h SER 49 N 6.57 0.00 -0.07 1.61 4.64 -1.94 -1.74 113.55 122.62 1jrr h SER 49 Ca 0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 1jrr h SER 49 Cb 0.00 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1jrr h SER 49 CO 0.00 0.08 0.01 0.74 -0.87 0.00 0.00 176.83 176.79 1jrr h THR 50 N 0.00 1.22 -0.26 2.95 2.02 -1.73 -1.26 112.91 115.85 1jrr h THR 50 Ca -0.00 -0.67 0.02 0.00 0.77 0.00 0.00 66.41 66.53 1jrr h THR 50 Cb 0.20 1.53 -0.03 0.00 -1.74 0.00 0.00 68.15 68.11 1jrr h THR 50 CO 0.01 0.19 0.10 -0.08 0.37 0.00 0.00 175.52 176.11 1jrr h GLU 51 N -0.12 0.22 -0.79 6.66 4.81 -0.85 -1.43 114.58 123.08 1jrr h GLU 51 Ca 0.02 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1jrr h GLU 51 Cb 0.29 -0.05 -0.04 0.00 0.63 0.00 0.00 28.75 29.58 1jrr h GLU 51 CO 0.00 0.15 0.44 -0.44 -0.73 0.00 0.00 179.01 178.43 1jrr h ASP 52 N 0.23 0.98 -0.27 1.04 3.32 -1.16 -1.27 116.42 119.29 1jrr h ASP 52 Ca 0.11 -0.09 -0.09 0.00 0.02 0.00 0.00 57.03 56.99 1jrr h ASP 52 Cb 0.07 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.37 1jrr h ASP 52 CO -0.11 0.79 -0.18 1.56 -1.72 0.00 0.00 179.24 179.58 1jrr h GLN 53 N 1.09 0.60 -0.94 3.56 4.20 -1.11 -2.69 115.11 119.81 1jrr h GLN 53 Ca 0.28 -0.28 0.02 0.00 0.06 0.00 0.00 58.65 58.73 1jrr h GLN 53 Cb 0.02 -0.01 -0.05 0.00 0.30 0.00 0.00 27.48 27.74 1jrr h GLN 53 CO -0.05 0.86 0.62 0.52 -0.67 0.00 0.00 178.83 180.11 1jrr h MET 54 N 0.33 1.19 -0.73 1.46 2.86 -0.99 -1.01 114.93 118.03 1jrr h MET 54 Ca 0.05 -0.07 -0.04 0.00 -2.06 0.00 0.00 59.70 57.58 1jrr h MET 54 Cb 0.71 -0.27 -0.03 0.00 0.06 0.00 0.00 31.60 32.07 1jrr h MET 54 CO 0.05 0.79 0.30 0.00 1.06 0.00 0.00 176.91 179.11 1jrr h ALA 55 N 1.37 1.16 0.01 6.32 0.00 -1.15 -0.64 119.26 126.33 1jrr h ALA 55 Ca 0.36 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 1jrr h ALA 55 Cb -0.06 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.44 1jrr h ALA 55 CO -0.10 0.61 -0.01 0.87 0.00 0.00 0.00 179.25 180.63 1jrr h LYS 56 N 1.05 -0.02 -0.54 0.00 1.57 -1.10 -1.35 116.57 116.19 1jrr h LYS 56 Ca 0.25 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.97 1jrr h LYS 56 Cb 0.18 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.47 1jrr h LYS 56 CO -0.02 0.17 0.09 0.28 -0.57 0.00 0.00 179.45 179.39 1jrr h VAL 57 N -0.20 1.25 0.00 0.50 2.07 -0.93 -2.27 116.25 116.67 1jrr h VAL 57 Ca -0.00 -0.95 0.00 0.00 0.82 0.00 0.00 66.70 66.57 1jrr h VAL 57 Cb 0.19 0.83 0.00 0.00 -1.52 0.00 0.00 31.29 30.80 1jrr h VAL 57 CO 0.00 0.34 0.00 0.18 0.02 0.00 0.00 177.57 178.12 1jrr n LEU 58 N -4.37 0.00 -0.46 2.57 4.77 -0.27 -4.78 117.00 114.46 1jrr n LEU 58 Ca 0.02 0.16 -0.05 0.00 -0.03 0.00 0.00 56.01 56.11 1jrr n LEU 58 Cb 0.26 -0.16 -0.01 0.00 -2.33 0.00 0.00 43.42 41.18 1jrr n LEU 58 CO 0.41 -0.01 -0.05 0.00 -1.33 0.00 0.00 177.39 176.41 1jrr n GLN 59 N -1.16 -0.36 0.14 3.23 1.13 -0.85 -4.56 117.38 114.95 1jrr n GLN 59 Ca 0.17 0.47 0.13 0.00 -1.94 0.00 0.00 57.00 55.83 1jrr n GLN 59 Cb 0.17 -4.21 0.48 0.00 0.11 0.00 0.00 30.24 26.80 1jrr n GLN 59 CO 0.00 0.00 0.00 0.74 -1.44 0.00 0.00 177.06 176.36 1jrr h PHE 60 N 0.00 0.00 -2.38 1.08 0.04 -1.50 -3.42 116.94 110.76 1jrr h PHE 60 Ca -0.11 0.00 -0.75 0.00 2.80 0.00 0.00 57.97 59.91 1jrr h PHE 60 Cb 0.67 0.00 -0.19 0.00 2.20 0.00 0.00 35.95 38.63 1jrr h PHE 60 CO 0.13 0.00 1.22 0.09 -0.60 0.00 0.00 178.31 179.16 1jrr n ASN 61 N -2.36 5.28 -1.18 2.17 3.02 -1.24 -5.05 115.26 115.89 1jrr n ASN 61 Ca 0.03 -2.99 -0.08 0.00 -0.03 0.00 0.00 54.58 51.51 1jrr n ASN 61 Cb 0.29 -1.54 -0.03 0.00 -0.61 0.00 0.00 39.78 37.89 1jrr n ASN 61 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1jrr n LYS 102 N 5.11 -1.22 -0.09 3.52 5.02 -1.26 -5.12 118.16 124.12 1jrr n LYS 102 Ca 0.35 0.47 -0.08 0.00 -2.02 0.00 0.00 58.31 57.03 1jrr n LYS 102 Cb 0.42 -4.58 -0.01 0.00 -0.02 0.00 0.00 35.03 30.84 1jrr n LYS 102 CO 0.00 0.00 0.00 0.82 -0.52 0.00 0.00 177.40 177.70 1jrr h ILE 103 N 0.00 1.04 -0.52 -0.18 1.08 -1.99 -1.74 117.51 115.21 1jrr h ILE 103 Ca -0.16 -0.13 -0.12 0.00 -0.39 0.00 0.00 64.86 64.05 1jrr h ILE 103 Cb 0.53 0.62 -0.02 0.00 -3.07 0.00 0.00 36.82 34.88 1jrr h ILE 103 CO 0.23 0.07 -0.16 0.45 -0.69 0.00 0.00 178.15 178.05 1jrr h HIS 104 N 0.39 1.15 -0.17 1.37 3.86 -1.98 -1.47 115.15 118.31 1jrr h HIS 104 Ca 0.13 -0.26 -0.08 0.00 -1.16 0.00 0.00 60.37 58.99 1jrr h HIS 104 Cb -0.01 -0.28 -0.01 0.00 1.06 0.00 0.00 27.41 28.18 1jrr h HIS 104 CO -0.07 1.09 -0.26 0.66 0.86 0.00 0.00 177.93 180.21 1jrr h SER 105 N 0.89 0.31 -0.17 2.45 4.64 -1.91 -1.98 113.55 117.79 1jrr h SER 105 Ca 0.13 -0.10 -0.00 0.00 -0.47 0.00 0.00 61.79 61.35 1jrr h SER 105 Cb 0.74 -0.08 -0.01 0.00 -0.31 0.00 0.00 62.40 62.74 1jrr h SER 105 CO 0.06 0.57 0.10 -1.28 -0.87 0.00 0.00 176.83 175.40 1jrr h SER 106 N 0.28 0.20 -0.91 4.97 0.87 -0.74 -1.39 113.55 116.83 1jrr h SER 106 Ca 0.04 -0.06 0.02 0.00 -1.23 0.00 0.00 61.79 60.56 1jrr h SER 106 Cb 0.61 -0.05 -0.05 0.00 -0.44 0.00 0.00 62.40 62.47 1jrr h SER 106 CO 0.04 0.21 0.59 -0.26 -0.53 0.00 0.00 176.83 176.89 1jrr h PHE 107 N 0.18 1.12 -0.44 2.24 0.04 -0.97 -0.04 116.94 119.08 1jrr h PHE 107 Ca 0.06 0.03 -0.01 0.00 2.80 0.00 0.00 57.97 60.84 1jrr h PHE 107 Cb 0.05 -0.38 -0.02 0.00 2.20 0.00 0.00 35.95 37.80 1jrr h PHE 107 CO -0.05 0.67 0.22 -0.09 -0.60 0.00 0.00 178.31 178.47 1jrr h ARG 108 N 1.18 0.63 -0.32 1.51 2.43 -1.15 -0.18 114.38 118.47 1jrr h ARG 108 Ca 0.35 -0.09 -0.03 0.00 -0.81 0.00 0.00 59.98 59.40 1jrr h ARG 108 Cb -0.06 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.36 1jrr h ARG 108 CO -0.10 0.53 0.08 1.03 -1.51 0.00 0.00 179.97 180.01 1jrr h SER 109 N 0.57 0.48 -0.62 -3.80 0.87 -0.86 -0.98 113.55 109.21 1jrr h SER 109 Ca 0.15 -0.22 -0.01 0.00 -1.23 0.00 0.00 61.79 60.48 1jrr h SER 109 Cb 0.10 -0.13 -0.03 0.00 -0.44 0.00 0.00 62.40 61.91 1jrr h SER 109 CO -0.02 0.58 0.34 -0.07 -0.53 0.00 0.00 176.83 177.13 1jrr h LEU 110 N 0.36 0.77 -0.48 2.23 3.38 -0.92 -2.27 115.31 118.38 1jrr h LEU 110 Ca 0.10 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1jrr h LEU 110 Cb 0.28 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 1jrr h LEU 110 CO -0.00 0.64 0.31 -1.28 0.09 0.00 0.00 178.44 178.19 1jrr h SER 111 N 0.84 0.57 -0.69 -0.43 0.87 -0.91 -0.44 113.55 113.35 1jrr h SER 111 Ca 0.22 -0.04 0.06 0.00 -1.23 0.00 0.00 61.79 60.80 1jrr h SER 111 Cb 0.04 -0.14 -0.06 0.00 -0.44 0.00 0.00 62.40 61.80 1jrr h SER 111 CO -0.04 0.44 0.39 0.28 -0.53 0.00 0.00 176.83 177.38 1jrr h SER 112 N 0.65 0.59 -0.44 6.23 0.02 -0.95 -0.73 113.55 118.92 1jrr h SER 112 Ca 0.18 0.03 -0.11 0.00 -0.84 0.00 0.00 61.79 61.04 1jrr h SER 112 Cb -0.04 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 62.40 1jrr h SER 112 CO -0.04 0.38 -0.16 0.00 -1.14 0.00 0.00 176.83 175.88 1jrr h ALA 113 N 1.36 0.61 -0.54 3.77 0.00 -0.87 -2.02 119.26 121.56 1jrr h ALA 113 Ca 0.31 -0.36 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 1jrr h ALA 113 Cb 0.18 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 1jrr h ALA 113 CO -0.18 0.54 0.16 0.82 0.00 0.00 0.00 179.25 180.59 1jrr h ILE 114 N 0.71 1.22 -0.00 0.00 2.04 -0.74 -2.82 117.51 117.91 1jrr h ILE 114 Ca 0.10 -0.75 0.00 0.00 1.00 0.00 0.00 64.86 65.21 1jrr h ILE 114 Cb 0.71 0.64 0.00 0.00 -0.74 0.00 0.00 36.82 37.43 1jrr h ILE 114 CO 0.05 0.28 -0.12 0.59 0.00 0.00 0.00 178.15 178.96 1jrr n ASN 115 N -4.29 0.44 -4.64 1.72 3.02 -0.31 -4.72 115.26 106.48 1jrr n ASN 115 Ca 0.04 -0.48 -0.46 0.00 -0.03 0.00 0.00 54.58 53.65 1jrr n ASN 115 Cb 0.20 -0.09 -0.03 0.00 -0.61 0.00 0.00 39.78 39.26 1jrr n ASN 115 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1jrr n ALA 116 N -1.02 0.49 -1.82 5.41 0.00 -0.78 -4.90 120.51 117.90 1jrr n ALA 116 Ca 0.14 0.42 -0.41 0.00 0.00 0.00 0.00 53.44 53.58 1jrr n ALA 116 Cb 0.28 -2.18 -0.02 0.00 0.00 0.00 0.00 19.45 17.53 1jrr n ALA 116 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1jrr s SER 117 N 0.10 6.56 0.00 0.00 0.01 -1.26 -4.94 113.70 114.17 1jrr s SER 117 Ca 0.68 2.80 0.00 0.00 1.31 0.00 0.00 55.95 60.74 1jrr s SER 117 Cb -0.70 -2.64 0.00 0.00 0.21 0.00 0.00 66.02 62.89 1jrr s SER 117 CO 0.52 -0.75 0.00 1.07 0.41 0.00 0.00 173.24 174.49 1jrr n THR 118 N 1.73 0.00 0.00 1.44 5.66 -1.26 -5.02 114.28 116.83 1jrr n THR 118 Ca 0.05 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.05 1jrr n THR 118 Cb 0.40 -0.30 0.00 0.00 -1.55 0.00 0.00 70.33 68.88 1jrr n THR 118 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1jrr n GLY 119 N 2.50 1.72 0.07 1.09 0.00 -1.26 -4.91 105.19 104.41 1jrr n GLY 119 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.00 1jrr n GLY 119 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1jrr n ASN 120 N 0.00 0.25 -3.71 1.61 3.02 -1.26 -5.01 115.26 110.16 1jrr n ASN 120 Ca 0.00 0.11 -0.05 0.00 -0.03 0.00 0.00 54.58 54.61 1jrr n ASN 120 Cb 0.00 1.00 -0.01 0.00 -0.61 0.00 0.00 39.78 40.16 1jrr n ASN 120 CO 0.00 0.00 0.00 -0.72 -2.62 0.00 0.00 177.26 173.92 1jrr s TYR 121 N -2.87 -0.12 -0.21 3.10 -0.85 -1.26 -4.60 117.35 110.54 1jrr s TYR 121 Ca -0.07 -0.27 -0.11 0.00 -0.52 0.00 0.00 57.07 56.10 1jrr s TYR 121 Cb 0.09 0.68 -0.05 0.00 0.38 0.00 0.00 41.96 43.06 1jrr s TYR 121 CO 0.85 -1.01 0.18 -0.51 -1.52 0.00 0.00 175.55 173.54 1jrr s LEU 122 N -2.98 4.18 -0.20 -3.49 1.43 -0.29 -4.74 118.68 112.59 1jrr s LEU 122 Ca 0.13 0.26 -0.05 0.00 -1.03 0.00 0.00 54.13 53.43 1jrr s LEU 122 Cb -0.03 -2.17 0.10 0.00 0.03 0.00 0.00 46.19 44.12 1jrr s LEU 122 CO 0.05 0.11 0.39 -0.22 0.23 0.00 0.00 176.35 176.91 1jrr s LEU 123 N 0.66 -0.60 -0.01 1.79 2.96 -1.25 -0.76 118.68 121.47 1jrr s LEU 123 Ca 0.10 0.73 0.00 0.00 -0.22 0.00 0.00 54.13 54.75 1jrr s LEU 123 Cb -0.12 1.21 0.01 0.00 0.50 0.00 0.00 46.19 47.79 1jrr s LEU 123 CO 0.02 -0.25 0.01 -1.61 -1.32 0.00 0.00 176.35 173.19 1jrr s GLU 124 N 2.57 0.02 -0.08 1.98 2.02 -0.28 -4.62 118.70 120.31 1jrr s GLU 124 Ca 0.03 0.04 0.00 0.00 0.02 0.00 0.00 54.97 55.06 1jrr s GLU 124 Cb -0.13 -0.09 0.02 0.00 0.10 0.00 0.00 34.13 34.03 1jrr s GLU 124 CO -0.13 -0.04 -0.07 0.45 0.02 0.00 0.00 175.26 175.49 1jrr s SER 125 N 0.29 1.78 -0.03 -0.19 0.15 -1.26 -0.75 113.70 113.69 1jrr s SER 125 Ca -0.02 -0.24 0.01 0.00 0.70 0.00 0.00 55.95 56.39 1jrr s SER 125 Cb -0.04 -0.71 0.02 0.00 -1.71 0.00 0.00 66.02 63.58 1jrr s SER 125 CO -0.01 -0.08 -0.02 0.54 1.20 0.00 0.00 173.24 174.87 1jrr s VAL 126 N 1.35 0.28 0.17 4.45 0.11 -0.11 -4.96 120.40 121.70 1jrr s VAL 126 Ca -0.03 -0.02 0.04 0.00 -2.93 0.00 0.00 61.98 59.04 1jrr s VAL 126 Cb -0.14 -0.33 -0.04 0.00 -1.53 0.00 0.00 36.38 34.35 1jrr s VAL 126 CO -0.03 0.15 0.23 0.20 -3.33 0.00 0.00 175.10 172.31 1jrr s ASN 127 N 0.73 5.96 -0.20 3.54 0.01 -1.26 -0.68 114.94 123.03 1jrr s ASN 127 Ca -0.08 0.01 -0.19 0.00 -0.71 0.00 0.00 52.86 51.89 1jrr s ASN 127 Cb -0.11 -1.69 0.05 0.00 0.41 0.00 0.00 41.25 39.92 1jrr s ASN 127 CO -0.01 0.04 0.54 -0.75 -1.51 0.00 0.00 177.10 175.41 1jrr s LYS 128 N -3.33 0.63 -0.15 -0.60 2.47 0.40 -4.21 119.74 114.94 1jrr s LYS 128 Ca 0.33 0.75 0.01 0.00 -1.56 0.00 0.00 55.97 55.51 1jrr s LYS 128 Cb -0.10 0.31 0.01 0.00 -1.46 0.00 0.00 37.83 36.58 1jrr s LYS 128 CO 0.26 -0.08 -0.18 -1.17 0.16 0.00 0.00 175.35 174.35 1jrr s LEU 129 N 0.30 2.30 -0.19 5.43 0.20 -0.67 -0.54 118.68 125.50 1jrr s LEU 129 Ca -0.00 -0.54 -0.02 0.00 0.69 0.00 0.00 54.13 54.26 1jrr s LEU 129 Cb -0.04 -1.51 -0.00 0.00 -0.43 0.00 0.00 46.19 44.21 1jrr s LEU 129 CO 0.01 0.07 -0.10 -0.36 -0.29 0.00 0.00 176.35 175.68 1jrr s PHE 130 N 0.88 2.89 0.06 5.38 0.08 -0.36 -0.78 117.98 126.12 1jrr s PHE 130 Ca -0.05 -1.02 0.08 0.00 0.12 0.00 0.00 56.93 56.06 1jrr s PHE 130 Cb -0.15 -2.01 -0.03 0.00 -0.57 0.00 0.00 43.02 40.26 1jrr s PHE 130 CO -0.02 -0.53 -0.22 0.20 -0.10 0.00 0.00 175.22 174.55 1jrr s GLY 131 N 1.18 1.20 0.20 4.36 0.00 0.48 -0.37 107.32 114.37 1jrr s GLY 131 Ca 0.02 -1.14 -0.32 0.00 0.00 0.00 0.00 44.72 43.28 1jrr s GLY 131 CO -0.03 -1.07 1.69 -2.21 0.00 0.00 0.00 173.10 171.48 1jrr n GLU 132 N 1.68 2.65 0.16 2.90 4.07 0.00 -0.32 120.64 131.78 1jrr n GLU 132 Ca -0.18 0.96 0.05 0.00 -0.06 0.00 0.00 57.16 57.93 1jrr n GLU 132 Cb 0.53 -2.79 0.48 0.00 -0.06 0.00 0.00 31.44 29.61 1jrr n GLU 132 CO 0.00 0.00 0.00 1.57 -0.06 0.00 0.00 177.13 178.64 1jrr h LYS 133 N 6.58 0.17 -0.15 5.31 2.10 -1.28 -2.19 116.57 127.11 1jrr h LYS 133 Ca -0.43 -0.03 0.00 0.00 -2.00 0.00 0.00 60.65 58.19 1jrr h LYS 133 Cb 1.21 -0.03 0.00 0.00 -0.90 0.00 0.00 32.23 32.51 1jrr h LYS 133 CO 0.94 0.24 0.00 -1.13 -2.00 0.00 0.00 179.45 177.50 1jrr n SER 134 N -4.38 1.79 -4.89 7.07 3.41 -1.26 -4.91 113.62 110.44 1jrr n SER 134 Ca -0.01 -1.70 -0.29 0.00 -0.26 0.00 0.00 58.87 56.61 1jrr n SER 134 Cb 0.19 -0.09 -0.03 0.00 -0.26 0.00 0.00 64.21 64.01 1jrr n SER 134 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jrr s ALA 135 N -1.81 3.55 -0.48 7.33 0.00 -0.83 -5.05 121.76 124.46 1jrr s ALA 135 Ca 0.34 -0.43 0.01 0.00 0.00 0.00 0.00 51.96 51.87 1jrr s ALA 135 Cb 0.18 -2.42 0.13 0.00 0.00 0.00 0.00 23.12 21.01 1jrr s ALA 135 CO 0.28 0.22 0.24 -1.54 0.00 0.00 0.00 175.76 174.96 1jrr s SER 136 N -3.06 4.84 0.51 0.00 1.04 -1.26 -4.98 113.70 110.79 1jrr s SER 136 Ca 0.46 -2.58 -0.05 0.00 0.48 0.00 0.00 55.95 54.26 1jrr s SER 136 Cb -0.11 -1.73 -0.02 0.00 0.10 0.00 0.00 66.02 64.26 1jrr s SER 136 CO 0.29 -0.36 0.80 -0.36 0.98 0.00 0.00 173.24 174.59 1jrr s PHE 137 N 0.33 3.45 0.20 5.02 0.08 -1.26 -4.72 117.98 121.07 1jrr s PHE 137 Ca 0.14 0.70 -0.31 0.00 0.12 0.00 0.00 56.93 57.58 1jrr s PHE 137 Cb -0.22 -2.41 -0.10 0.00 -0.57 0.00 0.00 43.02 39.71 1jrr s PHE 137 CO -0.04 -0.43 1.56 0.50 -0.10 0.00 0.00 175.22 176.71 1jrr s ARG 138 N -4.78 4.21 0.32 0.44 3.52 -0.29 -4.91 118.95 117.45 1jrr s ARG 138 Ca 0.49 2.39 0.02 0.00 -0.13 0.00 0.00 55.73 58.50 1jrr s ARG 138 Cb -0.10 -3.12 0.53 0.00 -1.56 0.00 0.00 34.95 30.69 1jrr s ARG 138 CO 0.44 -0.58 1.88 0.93 -0.81 0.00 0.00 175.30 177.16 1jrr h GLU 139 N 6.19 0.70 -0.39 5.12 5.08 -1.94 -2.16 114.58 127.19 1jrr h GLU 139 Ca -0.44 -0.12 -0.11 0.00 -1.00 0.00 0.00 59.36 57.69 1jrr h GLU 139 Cb 1.21 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 30.33 1jrr h GLU 139 CO 0.87 0.63 -0.21 0.93 -1.00 0.00 0.00 179.01 180.23 1jrr h GLU 140 N 0.68 0.75 0.15 2.33 4.39 -1.94 -0.65 114.58 120.29 1jrr h GLU 140 Ca 0.16 -0.29 -0.01 0.00 0.34 0.00 0.00 59.36 59.56 1jrr h GLU 140 Cb 0.24 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 28.85 1jrr h GLU 140 CO -0.00 0.90 -0.07 -0.92 -1.16 0.00 0.00 179.01 177.75 1jrr h TYR 141 N 0.66 -0.18 -0.81 4.33 3.20 -1.63 0.28 116.97 122.82 1jrr h TYR 141 Ca 0.09 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.96 1jrr h TYR 141 Cb 0.71 0.06 -0.04 0.00 1.54 0.00 0.00 36.73 39.00 1jrr h TYR 141 CO 0.04 -0.08 0.51 0.82 -1.64 0.00 0.00 178.16 177.81 1jrr h ILE 142 N -0.24 1.22 -0.23 1.81 1.08 -1.28 0.14 117.51 120.01 1jrr h ILE 142 Ca -0.02 -0.44 -0.02 0.00 -0.39 0.00 0.00 64.86 63.99 1jrr h ILE 142 Cb 0.19 0.06 -0.01 0.00 -3.07 0.00 0.00 36.82 33.99 1jrr h ILE 142 CO 0.03 0.22 0.07 -0.09 -0.69 0.00 0.00 178.15 177.69 1jrr h ARG 143 N 1.10 0.36 -0.06 2.37 2.43 -0.99 -2.15 114.38 117.45 1jrr h ARG 143 Ca 0.29 -0.08 -0.14 0.00 -0.81 0.00 0.00 59.98 59.24 1jrr h ARG 143 Cb -0.08 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.41 1jrr h ARG 143 CO -0.06 0.45 -0.61 -0.07 -1.51 0.00 0.00 179.97 178.17 1jrr h LEU 144 N 0.20 0.22 -0.41 3.80 3.38 -0.72 -0.77 115.31 121.03 1jrr h LEU 144 Ca 0.07 -0.13 -0.14 0.00 0.09 0.00 0.00 57.88 57.77 1jrr h LEU 144 Cb 0.24 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 1jrr h LEU 144 CO -0.00 0.78 -0.30 0.00 0.09 0.00 0.00 178.44 179.02 1jrr h GLN 146 N 0.75 0.69 -0.20 0.00 5.75 -1.24 -0.25 115.11 120.61 1jrr h GLN 146 Ca 0.08 -0.17 0.04 0.00 -0.15 0.00 0.00 58.65 58.45 1jrr h GLN 146 Cb 0.88 -0.09 -0.04 0.00 1.07 0.00 0.00 27.48 29.30 1jrr h GLN 146 CO 0.08 0.70 -0.06 -0.22 -2.65 0.00 0.00 178.83 176.67 1jrr h LYS 147 N 0.56 -0.02 0.00 1.69 3.64 -0.92 0.42 116.57 121.93 1jrr h LYS 147 Ca 0.13 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.52 1jrr h LYS 147 Cb 0.32 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.15 1jrr h LYS 147 CO 0.00 -0.01 -1.37 0.66 -2.27 0.00 0.00 179.45 176.46 1jrr n TYR 148 N -5.21 0.42 -0.05 1.91 4.01 -0.59 -4.41 117.16 113.24 1jrr n TYR 148 Ca -0.02 0.12 0.00 0.00 -0.16 0.00 0.00 57.90 57.84 1jrr n TYR 148 Cb 0.14 -0.64 0.00 0.00 -0.31 0.00 0.00 39.34 38.53 1jrr n TYR 148 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 1jrr n TYR 149 N -2.32 0.00 -4.01 -0.72 4.01 -0.11 -3.81 117.16 110.19 1jrr n TYR 149 Ca -0.01 0.00 -0.28 0.00 -0.16 0.00 0.00 57.90 57.45 1jrr n TYR 149 Cb 0.52 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.53 1jrr n TYR 149 CO 0.00 0.00 0.00 0.43 -0.46 0.00 0.00 176.86 176.83 1jrr n SER 150 N -0.55 -0.96 -0.38 7.72 7.64 0.14 -4.35 113.62 122.87 1jrr n SER 150 Ca 0.00 -1.01 0.12 0.00 1.01 0.00 0.00 58.87 58.99 1jrr n SER 150 Cb 0.01 -2.98 0.50 0.00 -1.01 0.00 0.00 64.21 60.73 1jrr n SER 150 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1jrr n SER 151 N -2.92 1.16 -3.85 6.43 3.41 -1.26 -4.57 113.62 112.03 1jrr n SER 151 Ca -0.23 -1.54 -0.32 0.00 -0.26 0.00 0.00 58.87 56.52 1jrr n SER 151 Cb 0.65 -0.05 0.01 0.00 -0.26 0.00 0.00 64.21 64.56 1jrr n SER 151 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1jrr n GLU 152 N -0.04 -0.76 -1.66 4.33 -0.58 -1.26 -1.67 120.64 118.99 1jrr n GLU 152 Ca 0.17 0.26 -0.49 0.00 -0.42 0.00 0.00 57.16 56.68 1jrr n GLU 152 Cb 0.27 -1.91 -0.05 0.00 -0.57 0.00 0.00 31.44 29.17 1jrr n GLU 152 CO 0.00 0.00 0.00 -2.30 -0.48 0.00 0.00 177.13 174.35 1jrr n PRO 153 N -3.53 1.82 -4.59 3.49 -0.02 -1.26 -4.55 135.00 126.35 1jrr n PRO 153 Ca -0.18 0.66 -0.22 0.00 -2.02 0.00 0.00 63.50 61.74 1jrr n PRO 153 Cb 0.53 -2.41 -0.15 0.00 -0.02 0.00 0.00 33.50 31.45 1jrr n PRO 153 CO 0.00 0.00 0.00 -1.14 1.98 0.00 0.00 175.50 176.34 1jrr s GLN 154 N 1.83 1.12 0.12 -0.52 0.74 0.04 -5.01 119.66 117.99 1jrr s GLN 154 Ca 0.85 -0.46 -0.25 0.00 0.05 0.00 0.00 55.36 55.55 1jrr s GLN 154 Cb -0.79 -1.07 -0.07 0.00 1.10 0.00 0.00 33.01 32.19 1jrr s GLN 154 CO 0.46 0.25 0.77 0.00 -0.55 0.00 0.00 175.29 176.23 1jrr s ALA 155 N -0.19 3.42 0.24 1.58 0.00 -1.26 -0.39 121.76 125.16 1jrr s ALA 155 Ca 0.03 0.33 0.01 0.00 0.00 0.00 0.00 51.96 52.33 1jrr s ALA 155 Cb -0.06 -2.97 -0.05 0.00 0.00 0.00 0.00 23.12 20.04 1jrr s ALA 155 CO -0.00 0.22 0.11 0.14 0.00 0.00 0.00 175.76 176.23 1jrr s VAL 156 N -0.78 0.34 -1.01 0.00 -7.23 0.57 -4.87 120.40 107.42 1jrr s VAL 156 Ca 0.37 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.50 1jrr s VAL 156 Cb -0.22 -2.58 0.28 0.00 0.56 0.00 0.00 36.38 34.42 1jrr s VAL 156 CO 0.25 0.00 1.18 -0.67 -0.31 0.00 0.00 175.10 175.55 1jrr n ASP 157 N -0.43 5.51 -0.08 4.85 2.03 -1.26 -0.73 116.55 126.43 1jrr n ASP 157 Ca 0.01 -3.27 -0.10 0.00 0.52 0.00 0.00 54.79 51.95 1jrr n ASP 157 Cb 0.66 -1.19 0.04 0.00 -0.72 0.00 0.00 41.12 39.91 1jrr n ASP 157 CO 0.00 0.00 0.00 -0.26 -1.92 0.00 0.00 177.20 175.02 1jrr h PHE 158 N 5.71 0.93 -0.72 -0.67 0.04 -1.85 -0.76 116.94 119.62 1jrr h PHE 158 Ca 0.19 -0.26 0.05 0.00 2.80 0.00 0.00 57.97 60.74 1jrr h PHE 158 Cb 0.72 -0.20 -0.05 0.00 2.20 0.00 0.00 35.95 38.62 1jrr h PHE 158 CO 0.86 1.03 0.43 1.25 -0.60 0.00 0.00 178.31 181.28 1jrr h LEU 159 N 0.66 0.69 0.00 1.54 5.85 -1.82 -3.15 115.31 119.08 1jrr h LEU 159 Ca 0.06 0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.72 1jrr h LEU 159 Cb 0.90 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.78 1jrr h LEU 159 CO 0.08 0.46 -1.38 -0.62 -0.34 0.00 0.00 178.44 176.64 1jrr n GLU 160 N -4.70 2.16 -2.92 1.25 1.02 -1.25 -4.59 120.64 111.61 1jrr n GLU 160 Ca 0.09 -0.02 -0.22 0.00 -0.02 0.00 0.00 57.16 56.98 1jrr n GLU 160 Cb 0.13 -1.16 -0.02 0.00 -0.02 0.00 0.00 31.44 30.37 1jrr n GLU 160 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1jrr h ALA 162 N 2.93 1.15 -0.49 0.00 0.00 -1.48 -0.83 119.26 120.53 1jrr h ALA 162 Ca 0.12 -0.10 -0.09 0.00 0.00 0.00 0.00 54.91 54.84 1jrr h ALA 162 Cb 0.78 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1jrr h ALA 162 CO 0.69 0.60 -0.06 1.49 0.00 0.00 0.00 179.25 181.97 1jrr h GLU 163 N 1.24 0.87 -0.67 0.00 4.57 -1.89 0.15 114.58 118.85 1jrr h GLU 163 Ca 0.32 -0.28 -0.04 0.00 -1.18 0.00 0.00 59.36 58.19 1jrr h GLU 163 Cb -0.05 -0.08 -0.03 0.00 -0.16 0.00 0.00 28.75 28.43 1jrr h GLU 163 CO -0.06 0.91 0.27 1.49 -1.18 0.00 0.00 179.01 180.44 1jrr h GLU 164 N 0.79 0.99 -0.60 1.92 4.81 -1.79 -2.02 114.58 118.68 1jrr h GLU 164 Ca 0.14 -0.18 -0.03 0.00 -0.13 0.00 0.00 59.36 59.16 1jrr h GLU 164 Cb 0.57 -0.16 -0.03 0.00 0.63 0.00 0.00 28.75 29.76 1jrr h GLU 164 CO 0.03 0.83 0.26 0.00 -0.73 0.00 0.00 179.01 179.40 1jrr h ALA 165 N 1.12 0.78 -0.52 2.92 0.00 -0.58 -1.70 119.26 121.27 1jrr h ALA 165 Ca 0.22 -0.15 0.01 0.00 0.00 0.00 0.00 54.91 54.99 1jrr h ALA 165 Cb 0.20 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.72 1jrr h ALA 165 CO -0.02 0.37 0.33 -0.09 0.00 0.00 0.00 179.25 179.84 1jrr h ARG 166 N 0.83 0.65 -0.97 0.00 2.43 -0.55 -1.05 114.38 115.71 1jrr h ARG 166 Ca 0.20 -0.04 0.02 0.00 -0.81 0.00 0.00 59.98 59.35 1jrr h ARG 166 Cb 0.17 -0.15 -0.05 0.00 -0.42 0.00 0.00 29.97 29.52 1jrr h ARG 166 CO -0.02 0.43 0.64 0.87 -1.51 0.00 0.00 179.97 180.38 1jrr h LYS 167 N 0.67 1.25 -0.29 0.20 1.79 -1.13 -0.39 116.57 118.66 1jrr h LYS 167 Ca 0.20 -0.08 -0.08 0.00 -2.18 0.00 0.00 60.65 58.52 1jrr h LYS 167 Cb -0.03 -0.28 -0.01 0.00 -1.58 0.00 0.00 32.23 30.33 1jrr h LYS 167 CO -0.07 0.83 -0.13 -0.22 -1.08 0.00 0.00 179.45 178.78 1jrr h LYS 168 N 1.28 0.60 -0.45 3.15 3.64 -0.81 -0.19 116.57 123.80 1jrr h LYS 168 Ca 0.37 -0.26 -0.03 0.00 -1.27 0.00 0.00 60.65 59.46 1jrr h LYS 168 Cb -0.09 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.69 1jrr h LYS 168 CO -0.09 0.83 0.16 0.82 -2.27 0.00 0.00 179.45 178.89 1jrr h ILE 169 N 0.36 1.21 -0.54 2.00 2.04 -0.95 -0.64 117.51 120.98 1jrr h ILE 169 Ca 0.07 -0.69 -0.06 0.00 1.00 0.00 0.00 64.86 65.17 1jrr h ILE 169 Cb 0.64 0.82 -0.02 0.00 -0.74 0.00 0.00 36.82 37.51 1jrr h ILE 169 CO 0.04 0.25 0.08 0.78 0.00 0.00 0.00 178.15 179.30 1jrr h ASN 170 N 0.59 0.82 -0.62 1.72 2.35 -0.96 -1.59 115.58 117.89 1jrr h ASN 170 Ca 0.15 -0.18 -0.08 0.00 -0.55 0.00 0.00 56.30 55.64 1jrr h ASN 170 Cb 0.23 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.36 1jrr h ASN 170 CO -0.01 0.84 0.06 0.28 -1.65 0.00 0.00 177.43 176.96 1jrr h SER 171 N 0.82 1.03 -0.51 5.81 0.02 -0.61 -0.07 113.55 120.05 1jrr h SER 171 Ca 0.17 -0.26 0.00 0.00 -0.84 0.00 0.00 61.79 60.86 1jrr h SER 171 Cb 0.38 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.62 1jrr h SER 171 CO 0.01 1.05 0.33 -0.25 -1.14 0.00 0.00 176.83 176.83 1jrr h TRP 172 N 0.99 0.64 -0.64 3.45 7.01 -0.63 -1.29 115.95 125.48 1jrr h TRP 172 Ca 0.19 0.01 -0.08 0.00 2.11 0.00 0.00 58.89 61.12 1jrr h TRP 172 Cb 0.48 -0.22 -0.02 0.00 -2.10 0.00 0.00 29.16 27.30 1jrr h TRP 172 CO 0.03 0.41 0.08 0.28 -2.79 0.00 0.00 178.44 176.45 1jrr h VAL 173 N 0.69 1.26 -0.20 2.65 2.07 -1.05 -2.00 116.25 119.68 1jrr h VAL 173 Ca 0.19 -1.07 0.02 0.00 0.82 0.00 0.00 66.70 66.66 1jrr h VAL 173 Cb -0.07 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 30.38 1jrr h VAL 173 CO -0.04 0.40 0.04 0.50 0.02 0.00 0.00 177.57 178.49 1jrr h LYS 174 N 0.99 0.12 -0.47 1.57 3.64 -0.67 -1.40 116.57 120.35 1jrr h LYS 174 Ca 0.19 -0.01 0.04 0.00 -1.27 0.00 0.00 60.65 59.61 1jrr h LYS 174 Cb 0.47 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 32.22 1jrr h LYS 174 CO 0.02 0.08 0.22 1.15 -2.27 0.00 0.00 179.45 178.65 1jrr h THR 175 N 0.12 0.94 -0.15 1.00 2.02 -1.05 0.07 112.91 115.87 1jrr h THR 175 Ca 0.09 -0.15 -0.02 0.00 0.77 0.00 0.00 66.41 67.09 1jrr h THR 175 Cb 0.08 0.46 -0.01 0.00 -1.74 0.00 0.00 68.15 66.94 1jrr h THR 175 CO -0.11 0.08 -0.02 1.56 0.37 0.00 0.00 175.52 177.40 1jrr h GLN 176 N 0.44 0.22 -0.64 6.66 1.08 -1.02 -2.47 115.11 119.37 1jrr h GLN 176 Ca 0.21 -0.03 0.00 0.00 -1.45 0.00 0.00 58.65 57.38 1jrr h GLN 176 Cb 0.14 -0.04 0.00 0.00 -0.05 0.00 0.00 27.48 27.53 1jrr h GLN 176 CO -0.16 0.26 0.00 0.25 -0.95 0.00 0.00 178.83 178.22 1jrr n THR 177 N -4.39 1.68 -3.12 -0.54 -2.24 -0.56 -4.71 114.28 100.40 1jrr n THR 177 Ca -0.01 -1.05 -0.22 0.00 -2.27 0.00 0.00 64.05 60.50 1jrr n THR 177 Cb 0.17 0.05 0.01 0.00 -2.10 0.00 0.00 70.33 68.46 1jrr n THR 177 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1jrr n LYS 178 N 0.95 -3.80 -0.34 -0.78 4.76 -0.93 -1.55 118.16 116.48 1jrr n LYS 178 Ca 0.23 0.66 0.00 0.00 -2.87 0.00 0.00 58.31 56.33 1jrr n LYS 178 Cb 0.83 -5.42 0.00 0.00 -1.84 0.00 0.00 35.03 28.60 1jrr n LYS 178 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1jrr n GLY 179 N -1.26 0.84 0.11 0.72 0.00 -0.03 -4.96 105.19 100.61 1jrr n GLY 179 Ca -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 45.94 1jrr n GLY 179 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1jrr h LYS 180 N 3.92 0.00 -3.14 1.61 1.79 -1.49 -3.37 116.57 115.89 1jrr h LYS 180 Ca 0.00 0.00 -0.62 0.00 -2.18 0.00 0.00 60.65 57.85 1jrr h LYS 180 Cb 0.00 0.00 -0.41 0.00 -1.58 0.00 0.00 32.23 30.24 1jrr h LYS 180 CO 0.00 0.70 -0.63 0.42 -1.08 0.00 0.00 179.45 178.86 1jrr s ILE 181 N -2.86 2.54 -0.00 1.86 -1.09 -1.26 -4.88 121.20 115.51 1jrr s ILE 181 Ca 0.03 -3.73 0.12 0.00 -2.23 0.00 0.00 60.65 54.83 1jrr s ILE 181 Cb 0.09 -2.71 -0.05 0.00 -1.58 0.00 0.00 42.46 38.21 1jrr s ILE 181 CO 0.78 -0.94 1.40 1.55 -1.23 0.00 0.00 174.94 176.50 1jrr h PRO 182 N 5.90 0.00 -1.92 2.79 0.13 -1.88 -3.17 132.00 133.84 1jrr h PRO 182 Ca 0.06 0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.65 1jrr h PRO 182 Cb 0.82 0.00 -0.38 0.00 0.13 0.00 0.00 31.00 31.57 1jrr h PRO 182 CO 0.67 0.71 -1.09 0.09 -0.23 0.00 0.00 178.00 178.15 1jrr n ASN 183 N -3.32 0.10 -0.00 1.44 3.02 -1.26 -4.58 115.26 110.65 1jrr n ASN 183 Ca 0.01 -2.74 -0.10 0.00 -0.03 0.00 0.00 54.58 51.72 1jrr n ASN 183 Cb 0.80 -0.54 -0.04 0.00 -0.61 0.00 0.00 39.78 39.40 1jrr n ASN 183 CO 0.00 0.00 0.00 0.25 -2.62 0.00 0.00 177.26 174.89 1jrr h LEU 184 N 3.91 -0.23 -8.83 3.41 5.85 -1.86 -3.39 115.31 114.17 1jrr h LEU 184 Ca 0.06 0.05 -0.63 0.00 0.84 0.00 0.00 57.88 58.20 1jrr h LEU 184 Cb 0.89 0.13 -0.14 0.00 0.37 0.00 0.00 40.66 41.91 1jrr h LEU 184 CO 0.46 -0.10 0.02 -0.76 -0.34 0.00 0.00 178.44 177.72 1jrr s LEU 185 N -10.35 4.24 0.89 2.25 1.43 -1.26 -4.81 118.68 111.06 1jrr s LEU 185 Ca -0.14 0.18 -0.12 0.00 -1.03 0.00 0.00 54.13 53.02 1jrr s LEU 185 Cb 0.09 -2.67 0.12 0.00 0.03 0.00 0.00 46.19 43.77 1jrr s LEU 185 CO 0.68 -0.46 1.13 -2.16 0.23 0.00 0.00 176.35 175.76 1jrr s PRO 186 N 2.47 1.35 0.27 1.29 0.04 -1.26 -4.93 135.00 134.23 1jrr s PRO 186 Ca 0.21 0.36 -0.30 0.00 0.04 0.00 0.00 61.00 61.31 1jrr s PRO 186 Cb -0.15 -1.86 -0.12 0.00 0.04 0.00 0.00 34.50 32.41 1jrr s PRO 186 CO 0.13 -2.07 1.53 0.39 0.04 0.00 0.00 177.00 177.01 1jrr n GLU 187 N -3.69 2.46 -0.43 4.56 1.02 -1.26 -2.20 120.64 121.11 1jrr n GLU 187 Ca 0.07 0.88 0.00 0.00 -0.02 0.00 0.00 57.16 58.08 1jrr n GLU 187 Cb 0.59 -2.61 0.00 0.00 -0.02 0.00 0.00 31.44 29.39 1jrr n GLU 187 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1jrr n GLY 188 N 2.16 1.16 0.23 0.62 0.00 -1.26 -4.91 105.19 103.19 1jrr n GLY 188 Ca 0.10 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.24 1jrr n GLY 188 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1jrr h SER 189 N 0.00 0.00 -4.48 1.61 4.64 -1.80 -3.43 113.55 110.09 1jrr h SER 189 Ca 0.00 0.00 -0.35 0.00 -0.47 0.00 0.00 61.79 60.97 1jrr h SER 189 Cb 0.00 0.00 -0.23 0.00 -0.31 0.00 0.00 62.40 61.86 1jrr h SER 189 CO 0.00 0.11 -0.76 0.68 -0.87 0.00 0.00 176.83 175.99 1jrr s VAL 190 N -3.46 0.78 0.05 0.95 -7.23 -1.26 -5.01 120.40 105.20 1jrr s VAL 190 Ca 0.03 -0.99 -0.01 0.00 -1.81 0.00 0.00 61.98 59.20 1jrr s VAL 190 Cb 0.08 -0.76 0.00 0.00 0.56 0.00 0.00 36.38 36.26 1jrr s VAL 190 CO 0.62 -0.19 0.08 -0.90 -0.31 0.00 0.00 175.10 174.40 1jrr n ASP 191 N 1.74 -0.22 0.11 4.85 5.68 -1.26 -4.79 116.55 122.66 1jrr n ASP 191 Ca -0.20 -1.21 0.09 0.00 -0.50 0.00 0.00 54.79 52.97 1jrr n ASP 191 Cb 0.55 0.38 0.45 0.00 -1.14 0.00 0.00 41.12 41.35 1jrr n ASP 191 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1jrr n GLY 192 N -0.07 -0.99 0.39 6.12 0.00 -1.25 -1.00 105.19 108.39 1jrr n GLY 192 Ca -0.00 0.10 0.12 0.00 0.00 0.00 0.00 46.02 46.24 1jrr n GLY 192 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jrr n ASP 193 N -2.07 1.55 -4.73 1.61 8.00 -1.26 -4.24 116.55 115.41 1jrr n ASP 193 Ca 0.01 -1.23 -0.42 0.00 0.71 0.00 0.00 54.79 53.86 1jrr n ASP 193 Cb 0.12 0.28 -0.03 0.00 -0.02 0.00 0.00 41.12 41.47 1jrr n ASP 193 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1jrr s THR 194 N -2.45 2.89 -0.06 -3.53 2.01 -0.17 -4.93 115.64 109.40 1jrr s THR 194 Ca 0.22 0.71 0.04 0.00 0.31 0.00 0.00 61.69 62.97 1jrr s THR 194 Cb 0.19 -3.45 -0.06 0.00 0.01 0.00 0.00 72.50 69.18 1jrr s THR 194 CO 0.53 0.09 -0.00 0.54 -0.69 0.00 0.00 174.62 175.09 1jrr n ARG 195 N 2.94 2.28 -3.69 4.92 5.12 -1.26 -4.61 116.66 122.36 1jrr n ARG 195 Ca 0.09 0.01 -0.14 0.00 -1.93 0.00 0.00 57.85 55.88 1jrr n ARG 195 Cb 0.41 -1.14 -0.09 0.00 -1.16 0.00 0.00 32.46 30.48 1jrr n ARG 195 CO 0.00 0.00 0.00 1.41 -1.93 0.00 0.00 177.63 177.11 1jrr s MET 196 N -2.14 0.64 -0.15 5.56 1.75 -1.26 -0.82 119.30 122.88 1jrr s MET 196 Ca -0.05 0.76 0.02 0.00 -1.25 0.00 0.00 55.69 55.17 1jrr s MET 196 Cb 0.02 0.31 0.02 0.00 2.84 0.00 0.00 34.83 38.01 1jrr s MET 196 CO 0.21 -0.08 -0.20 0.08 -0.65 0.00 0.00 175.02 174.39 1jrr s VAL 197 N 0.29 1.95 -0.23 10.11 1.01 0.50 -4.99 120.40 129.04 1jrr s VAL 197 Ca -0.00 -0.90 -0.09 0.00 0.00 0.00 0.00 61.98 61.00 1jrr s VAL 197 Cb -0.04 -1.75 -0.04 0.00 0.00 0.00 0.00 36.38 34.55 1jrr s VAL 197 CO 0.01 0.53 0.11 -0.76 0.00 0.00 0.00 175.10 174.98 1jrr s LEU 198 N 1.06 3.81 -0.01 3.92 1.02 -1.26 -1.23 118.68 125.99 1jrr s LEU 198 Ca -0.02 -0.01 0.05 0.00 0.02 0.00 0.00 54.13 54.17 1jrr s LEU 198 Cb -0.14 -2.01 -0.01 0.00 0.02 0.00 0.00 46.19 44.04 1jrr s LEU 198 CO -0.06 0.04 -0.17 -0.69 0.02 0.00 0.00 176.35 175.49 1jrr s VAL 199 N 1.16 1.35 -0.01 -1.59 1.01 0.29 -4.99 120.40 117.63 1jrr s VAL 199 Ca 0.06 -0.74 0.06 0.00 0.00 0.00 0.00 61.98 61.36 1jrr s VAL 199 Cb -0.14 -1.12 -0.02 0.00 0.00 0.00 0.00 36.38 35.10 1jrr s VAL 199 CO 0.04 0.38 -0.19 0.21 0.00 0.00 0.00 175.10 175.54 1jrr s ASN 200 N -0.41 2.21 -0.02 3.32 3.84 -1.26 -0.46 114.94 122.16 1jrr s ASN 200 Ca 0.07 -0.35 0.05 0.00 0.21 0.00 0.00 52.86 52.83 1jrr s ASN 200 Cb -0.07 -0.24 -0.01 0.00 -0.55 0.00 0.00 41.25 40.38 1jrr s ASN 200 CO -0.01 0.22 -0.17 0.00 -2.79 0.00 0.00 177.10 174.36 1jrr s ALA 201 N -0.46 1.40 -0.01 1.71 0.00 0.14 -5.00 121.76 119.54 1jrr s ALA 201 Ca 0.07 -0.71 0.03 0.00 0.00 0.00 0.00 51.96 51.35 1jrr s ALA 201 Cb -0.07 -0.38 -0.01 0.00 0.00 0.00 0.00 23.12 22.66 1jrr s ALA 201 CO -0.01 0.32 -0.09 0.54 0.00 0.00 0.00 175.76 176.53 1jrr s VAL 202 N -0.30 0.73 -0.01 0.00 0.11 -1.26 -0.93 120.40 118.74 1jrr s VAL 202 Ca 0.04 -0.39 0.00 0.00 -2.93 0.00 0.00 61.98 58.70 1jrr s VAL 202 Cb -0.07 -0.62 0.02 0.00 -1.53 0.00 0.00 36.38 34.18 1jrr s VAL 202 CO -0.00 0.21 0.02 -0.47 -3.33 0.00 0.00 175.10 171.52 1jrr s TYR 203 N -0.18 0.04 -0.03 1.54 5.04 0.07 -4.87 117.35 118.97 1jrr s TYR 203 Ca 0.03 0.07 0.01 0.00 -2.44 0.00 0.00 57.07 54.74 1jrr s TYR 203 Cb -0.04 -0.17 0.02 0.00 0.35 0.00 0.00 41.96 42.12 1jrr s TYR 203 CO -0.00 -0.06 -0.03 0.12 -1.34 0.00 0.00 175.55 174.24 1jrr s PHE 204 N 0.67 0.50 -0.09 4.97 5.36 -1.26 -1.13 117.98 127.01 1jrr s PHE 204 Ca -0.06 -0.10 -0.03 0.00 -0.96 0.00 0.00 56.93 55.79 1jrr s PHE 204 Cb -0.08 -0.47 0.04 0.00 -0.34 0.00 0.00 43.02 42.16 1jrr s PHE 204 CO -0.02 -0.12 0.05 0.21 -1.46 0.00 0.00 175.22 173.88 1jrr s LYS 205 N 0.71 0.17 0.17 10.12 2.20 0.06 -4.98 119.74 128.19 1jrr s LYS 205 Ca -0.08 0.16 0.01 0.00 -0.36 0.00 0.00 55.97 55.70 1jrr s LYS 205 Cb -0.11 -1.02 -0.05 0.00 -1.51 0.00 0.00 37.83 35.14 1jrr s LYS 205 CO -0.01 -0.42 0.02 0.20 -0.36 0.00 0.00 175.35 174.79 1jrr s GLY 206 N 2.09 1.21 0.04 5.54 0.00 -1.26 -1.14 107.32 113.81 1jrr s GLY 206 Ca 0.04 -1.59 0.06 0.00 0.00 0.00 0.00 44.72 43.23 1jrr s GLY 206 CO -0.05 -1.50 -0.15 0.54 0.00 0.00 0.00 173.10 171.94 1jrr s LYS 207 N -3.96 2.16 0.53 2.90 1.02 -1.26 -5.00 119.74 116.12 1jrr s LYS 207 Ca 0.25 -0.94 -0.21 0.00 0.02 0.00 0.00 55.97 55.09 1jrr s LYS 207 Cb 0.07 -2.26 -0.05 0.00 -0.52 0.00 0.00 37.83 35.06 1jrr s LYS 207 CO 0.04 0.55 1.24 -1.58 -0.92 0.00 0.00 175.35 174.68 1jrr s TRP 208 N -0.98 2.54 0.34 3.18 0.52 -0.29 -1.29 118.94 122.96 1jrr s TRP 208 Ca 0.16 1.47 0.04 0.00 0.02 0.00 0.00 56.10 57.80 1jrr s TRP 208 Cb -0.11 -3.55 0.67 0.00 -1.15 0.00 0.00 33.47 29.33 1jrr s TRP 208 CO 0.07 -2.17 1.92 -0.22 0.02 0.00 0.00 176.95 176.57 1jrr h LYS 209 N 1.53 0.83 -4.49 4.98 3.64 -1.39 -0.28 116.57 121.39 1jrr h LYS 209 Ca -0.50 -0.05 -0.53 0.00 -1.27 0.00 0.00 60.65 58.30 1jrr h LYS 209 Cb 1.28 -0.19 -0.35 0.00 -0.41 0.00 0.00 32.23 32.57 1jrr h LYS 209 CO 0.58 0.55 -0.81 0.99 -2.27 0.00 0.00 179.45 178.48 1jrr s THR 210 N -5.77 1.17 0.57 1.00 2.01 -1.26 -4.16 115.64 109.20 1jrr s THR 210 Ca -0.10 -0.45 -0.19 0.00 0.31 0.00 0.00 61.69 61.25 1jrr s THR 210 Cb 0.20 -1.10 -0.04 0.00 0.01 0.00 0.00 72.50 71.57 1jrr s THR 210 CO 0.79 0.37 1.17 -2.16 -0.69 0.00 0.00 174.62 174.10 1jrr s PRO 211 N 1.01 3.13 0.53 4.92 0.04 -1.26 -4.77 135.00 138.61 1jrr s PRO 211 Ca -0.08 1.72 -0.04 0.00 0.04 0.00 0.00 61.00 62.64 1jrr s PRO 211 Cb -0.15 -1.96 -0.01 0.00 0.04 0.00 0.00 34.50 32.42 1jrr s PRO 211 CO -0.01 -1.05 0.82 -0.06 0.04 0.00 0.00 177.00 176.74 1jrr s PHE 212 N -1.69 3.33 -0.20 0.56 0.40 -0.20 -4.91 117.98 115.25 1jrr s PHE 212 Ca 0.75 0.60 -0.07 0.00 -0.60 0.00 0.00 56.93 57.60 1jrr s PHE 212 Cb -0.27 -2.53 -0.04 0.00 0.51 0.00 0.00 43.02 40.69 1jrr s PHE 212 CO 0.31 -0.58 0.07 -2.00 0.70 0.00 0.00 175.22 173.71 1jrr s GLU 213 N -4.83 3.89 -0.31 0.44 2.12 0.32 -4.81 118.70 115.52 1jrr s GLU 213 Ca 0.51 -0.38 -0.29 0.00 0.36 0.00 0.00 54.97 55.17 1jrr s GLU 213 Cb -0.10 -3.26 -0.02 0.00 0.26 0.00 0.00 34.13 31.02 1jrr s GLU 213 CO 0.43 0.14 1.69 0.15 -0.54 0.00 0.00 175.26 177.14 1jrr s LYS 214 N 0.75 3.50 0.00 4.30 1.02 -1.26 -0.43 119.74 127.62 1jrr s LYS 214 Ca 0.04 1.43 0.00 0.00 0.02 0.00 0.00 55.97 57.45 1jrr s LYS 214 Cb -0.13 -4.13 0.00 0.00 -0.52 0.00 0.00 37.83 33.05 1jrr s LYS 214 CO 0.02 -1.66 0.00 1.63 -0.92 0.00 0.00 175.35 174.42 1jrr n LYS 215 N 8.17 0.00 0.00 1.68 4.76 -0.64 -4.96 118.16 127.17 1jrr n LYS 215 Ca 0.21 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.65 1jrr n LYS 215 Cb 0.46 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.65 1jrr n LYS 215 CO 0.00 0.00 0.00 0.98 -1.37 0.00 0.00 177.40 177.01 1jrr n TYR 220 N 0.00 -1.04 -2.37 2.13 4.19 -1.26 -4.64 117.16 114.17 1jrr n TYR 220 Ca 0.00 0.00 -0.42 0.00 3.31 0.00 0.00 57.90 60.79 1jrr n TYR 220 Cb 0.00 0.21 -0.03 0.00 0.49 0.00 0.00 39.34 40.01 1jrr n TYR 220 CO 0.00 0.00 0.00 -1.25 0.91 0.00 0.00 176.86 176.52 1jrr s PRO 221 N -1.66 4.34 -0.20 2.98 0.05 -1.26 0.01 135.00 139.26 1jrr s PRO 221 Ca 0.00 1.80 -0.07 0.00 0.05 0.00 0.00 61.00 62.78 1jrr s PRO 221 Cb 0.00 -3.51 -0.04 0.00 0.05 0.00 0.00 34.50 31.00 1jrr s PRO 221 CO 0.00 -0.45 0.06 0.12 0.05 0.00 0.00 177.00 176.78 1jrr s PHE 222 N 2.00 3.19 -0.78 0.56 2.19 0.10 -4.89 117.98 120.35 1jrr s PHE 222 Ca 0.59 -0.06 -0.24 0.00 0.33 0.00 0.00 56.93 57.55 1jrr s PHE 222 Cb -0.28 -2.11 0.05 0.00 -1.31 0.00 0.00 43.02 39.37 1jrr s PHE 222 CO 0.25 0.03 1.21 0.50 1.83 0.00 0.00 175.22 179.04 1jrr s ARG 223 N 0.65 3.27 0.01 10.12 6.06 -0.10 -0.91 118.95 138.04 1jrr s ARG 223 Ca 0.03 -0.67 -0.20 0.00 -2.50 0.00 0.00 55.73 52.39 1jrr s ARG 223 Cb -0.13 -4.45 -0.21 0.00 0.06 0.00 0.00 34.95 30.22 1jrr s ARG 223 CO 0.02 -2.04 1.14 0.28 -2.50 0.00 0.00 175.30 172.20 1jrr h VAL 224 N 6.13 1.43 -2.46 7.11 2.07 -1.39 -3.36 116.25 125.77 1jrr h VAL 224 Ca -0.17 -1.91 0.00 0.00 0.82 0.00 0.00 66.70 65.45 1jrr h VAL 224 Cb 1.05 2.45 0.00 0.00 -1.52 0.00 0.00 31.29 33.27 1jrr h VAL 224 CO 1.27 0.55 0.18 -0.46 0.02 0.00 0.00 177.57 179.13 1jrr n ASN 225 N -4.31 -1.20 0.00 0.57 0.23 -1.10 -4.27 115.26 105.18 1jrr n ASN 225 Ca -0.09 -1.80 0.08 0.00 -0.53 0.00 0.00 54.58 52.24 1jrr n ASN 225 Cb 0.59 1.99 0.35 0.00 -2.08 0.00 0.00 39.78 40.63 1jrr n ASN 225 CO 0.00 0.00 0.00 -1.54 -0.93 0.00 0.00 177.26 174.79 1jrr n SER 226 N -1.23 0.00 -0.20 0.53 3.41 -0.49 -2.40 113.62 113.24 1jrr n SER 226 Ca -0.04 0.45 0.02 0.00 -0.26 0.00 0.00 58.87 59.04 1jrr n SER 226 Cb 0.32 -0.48 0.04 0.00 -0.26 0.00 0.00 64.21 63.83 1jrr n SER 226 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1jrr n ALA 227 N -1.48 2.26 -3.61 7.33 0.00 -1.26 -5.03 120.51 118.72 1jrr n ALA 227 Ca 0.04 -0.81 -0.13 0.00 0.00 0.00 0.00 53.44 52.54 1jrr n ALA 227 Cb 0.18 -0.15 -0.13 0.00 0.00 0.00 0.00 19.45 19.36 1jrr n ALA 227 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 1jrr s GLN 228 N -0.69 0.20 -0.02 0.00 -0.21 -1.01 -5.11 119.66 112.82 1jrr s GLN 228 Ca 0.07 0.47 0.05 0.00 0.02 0.00 0.00 55.36 55.97 1jrr s GLN 228 Cb 0.04 -0.08 -0.01 0.00 1.00 0.00 0.00 33.01 33.96 1jrr s GLN 228 CO 0.05 -0.14 -0.17 1.03 -2.12 0.00 0.00 175.29 173.95 1jrr s ARG 229 N 1.03 1.43 -0.05 2.91 0.52 -1.26 -1.13 118.95 122.40 1jrr s ARG 229 Ca -0.08 -0.60 0.02 0.00 -0.52 0.00 0.00 55.73 54.55 1jrr s ARG 229 Cb -0.09 -1.36 0.02 0.00 0.52 0.00 0.00 34.95 34.04 1jrr s ARG 229 CO -0.07 0.34 -0.08 0.99 0.02 0.00 0.00 175.30 176.51 1jrr s THR 230 N -0.31 0.77 0.33 0.02 2.01 -0.09 -4.88 115.64 113.49 1jrr s THR 230 Ca 0.05 -0.26 -0.29 0.00 0.31 0.00 0.00 61.69 61.50 1jrr s THR 230 Cb -0.07 -0.75 -0.11 0.00 0.01 0.00 0.00 72.50 71.58 1jrr s THR 230 CO -0.00 0.27 1.43 -2.84 -0.69 0.00 0.00 174.62 172.79 1jrr s PRO 231 N 0.80 4.22 -0.01 4.92 0.02 -1.26 -0.72 135.00 142.97 1jrr s PRO 231 Ca -0.13 2.41 -0.03 0.00 0.02 0.00 0.00 61.00 63.28 1jrr s PRO 231 Cb -0.15 -3.03 -0.00 0.00 0.02 0.00 0.00 34.50 31.34 1jrr s PRO 231 CO 0.02 -0.41 0.05 0.14 -0.33 0.00 0.00 177.00 176.47 1jrr s VAL 232 N -0.84 0.04 -0.08 3.83 -7.23 0.10 -4.87 120.40 111.35 1jrr s VAL 232 Ca 0.53 -0.33 -0.30 0.00 -1.81 0.00 0.00 61.98 60.08 1jrr s VAL 232 Cb -0.44 -0.19 -0.04 0.00 0.56 0.00 0.00 36.38 36.27 1jrr s VAL 232 CO 0.55 -0.18 1.46 -1.58 -0.31 0.00 0.00 175.10 175.04 1jrr s GLN 233 N -0.55 4.22 0.16 4.82 2.00 -1.26 -4.45 119.66 124.60 1jrr s GLN 233 Ca -0.06 1.95 0.02 0.00 -2.00 0.00 0.00 55.36 55.27 1jrr s GLN 233 Cb -0.04 -3.82 -0.04 0.00 0.80 0.00 0.00 33.01 29.92 1jrr s GLN 233 CO 0.00 -0.74 0.30 -1.64 -0.50 0.00 0.00 175.29 172.72 1jrr s MET 234 N 3.48 3.46 -0.05 1.67 -1.94 -1.26 -1.30 119.30 123.36 1jrr s MET 234 Ca 0.65 -0.54 0.06 0.00 -1.71 0.00 0.00 55.69 54.15 1jrr s MET 234 Cb -0.29 -2.94 -0.01 0.00 2.01 0.00 0.00 34.83 33.60 1jrr s MET 234 CO 0.24 0.50 -0.24 -1.64 -0.01 0.00 0.00 175.02 173.86 1jrr s MET 235 N -3.24 2.36 -0.01 2.03 1.00 0.42 -1.62 119.30 120.23 1jrr s MET 235 Ca 0.35 -0.87 0.08 0.00 0.00 0.00 0.00 55.69 55.25 1jrr s MET 235 Cb -0.11 -2.06 -0.02 0.00 0.00 0.00 0.00 34.83 32.64 1jrr s MET 235 CO 0.29 0.40 -0.25 -0.47 0.00 0.00 0.00 175.02 174.98 1jrr s TYR 236 N -0.23 2.25 -0.10 -0.03 5.04 0.43 -1.43 117.35 123.28 1jrr s TYR 236 Ca -0.01 -0.42 -0.08 0.00 -2.44 0.00 0.00 57.07 54.12 1jrr s TYR 236 Cb -0.13 -1.44 0.03 0.00 0.35 0.00 0.00 41.96 40.78 1jrr s TYR 236 CO 0.03 -0.01 0.26 -1.17 -1.34 0.00 0.00 175.55 173.31 1jrr s LEU 237 N -0.69 0.76 -0.24 6.97 2.96 -0.55 -0.52 118.68 127.38 1jrr s LEU 237 Ca 0.10 0.54 0.02 0.00 -0.22 0.00 0.00 54.13 54.57 1jrr s LEU 237 Cb -0.10 0.87 0.05 0.00 0.50 0.00 0.00 46.19 47.51 1jrr s LEU 237 CO -0.01 -0.12 -0.12 -0.60 -1.32 0.00 0.00 176.35 174.19 1jrr s ARG 238 N 0.55 2.29 0.16 1.98 3.52 -1.26 -0.20 118.95 125.99 1jrr s ARG 238 Ca -0.03 -1.17 -0.23 0.00 -0.13 0.00 0.00 55.73 54.17 1jrr s ARG 238 Cb -0.05 -2.75 0.07 0.00 -1.56 0.00 0.00 34.95 30.66 1jrr s ARG 238 CO -0.03 -0.49 0.60 -2.00 -0.81 0.00 0.00 175.30 172.56 1jrr s GLU 239 N 1.19 1.29 -0.33 5.12 2.56 -0.87 -4.96 118.70 122.70 1jrr s GLU 239 Ca -0.05 -0.48 -0.29 0.00 0.00 0.00 0.00 54.97 54.14 1jrr s GLU 239 Cb -0.18 0.59 -0.00 0.00 2.00 0.00 0.00 34.13 36.53 1jrr s GLU 239 CO -0.07 -0.56 1.50 0.15 -0.56 0.00 0.00 175.26 175.72 1jrr s LYS 240 N -3.75 3.64 0.06 4.30 -0.14 -1.26 -1.40 119.74 121.18 1jrr s LYS 240 Ca 0.01 1.24 0.01 0.00 -1.36 0.00 0.00 55.97 55.87 1jrr s LYS 240 Cb -0.01 -4.03 -0.03 0.00 -1.68 0.00 0.00 37.83 32.08 1jrr s LYS 240 CO -0.13 -1.47 -0.05 -0.51 -0.76 0.00 0.00 175.35 172.43 1jrr s LEU 241 N 5.44 2.41 -0.15 3.17 1.43 -0.26 -4.88 118.68 125.84 1jrr s LEU 241 Ca 0.66 -0.83 -0.28 0.00 -1.03 0.00 0.00 54.13 52.65 1jrr s LEU 241 Cb -0.18 0.04 -0.01 0.00 0.03 0.00 0.00 46.19 46.07 1jrr s LEU 241 CO 0.30 -0.43 0.96 0.20 0.23 0.00 0.00 176.35 177.60 1jrr s ASN 242 N -2.44 7.13 0.00 2.29 0.01 -1.26 -1.40 114.94 119.27 1jrr s ASN 242 Ca 0.01 1.39 0.00 0.00 -0.71 0.00 0.00 52.86 53.55 1jrr s ASN 242 Cb 0.01 -2.52 -0.00 0.00 0.41 0.00 0.00 41.25 39.14 1jrr s ASN 242 CO -0.05 -0.47 -0.01 -0.51 -1.51 0.00 0.00 177.10 174.55 1jrr s ILE 243 N 2.27 0.08 0.00 0.60 2.07 -1.16 -1.89 121.20 123.17 1jrr s ILE 243 Ca 0.44 -0.12 0.00 0.00 -1.41 0.00 0.00 60.65 59.56 1jrr s ILE 243 Cb -0.17 -0.09 0.00 0.00 0.13 0.00 0.00 42.46 42.33 1jrr s ILE 243 CO 0.14 -0.02 0.00 0.61 -1.91 0.00 0.00 174.94 173.76 1jrr n GLY 244 N 2.93 3.09 2.92 1.50 0.00 -0.23 -4.16 105.19 111.24 1jrr n GLY 244 Ca -0.13 -1.35 -0.14 0.00 0.00 0.00 0.00 46.02 44.40 1jrr n GLY 244 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1jrr s TYR 245 N -5.23 -0.19 -0.55 1.61 5.04 -1.26 -1.27 117.35 115.50 1jrr s TYR 245 Ca 0.00 0.55 -0.17 0.00 -2.44 0.00 0.00 57.07 55.01 1jrr s TYR 245 Cb 0.00 -0.11 0.12 0.00 0.35 0.00 0.00 41.96 42.32 1jrr s TYR 245 CO 0.00 -0.20 0.56 0.42 -1.34 0.00 0.00 175.55 174.99 1jrr s ILE 246 N 1.45 5.09 0.24 3.14 1.01 0.46 -4.95 121.20 127.64 1jrr s ILE 246 Ca -0.06 -1.29 -0.07 0.00 0.00 0.00 0.00 60.65 59.23 1jrr s ILE 246 Cb -0.12 -4.37 0.23 0.00 0.01 0.00 0.00 42.46 38.22 1jrr s ILE 246 CO -0.06 -0.92 1.91 -0.08 0.00 0.00 0.00 174.94 175.79 1jrr h GLU 247 N 8.97 1.23 0.00 2.79 4.57 -1.97 0.56 114.58 130.73 1jrr h GLU 247 Ca -0.30 -0.08 -0.01 0.00 -1.18 0.00 0.00 59.36 57.80 1jrr h GLU 247 Cb 1.10 -0.28 -0.00 0.00 -0.16 0.00 0.00 28.75 29.41 1jrr h GLU 247 CO 1.04 0.82 -0.03 -0.44 -1.18 0.00 0.00 179.01 179.22 1jrr h ASP 248 N 1.27 0.00 -0.09 1.04 5.19 -1.96 -1.97 116.42 119.90 1jrr h ASP 248 Ca 0.34 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.75 1jrr h ASP 248 Cb -0.14 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.37 1jrr h ASP 248 CO -0.07 0.03 0.00 0.18 -3.12 0.00 0.00 179.24 176.25 1jrr n LEU 249 N -4.00 2.31 -4.01 1.55 4.77 -0.65 -5.00 117.00 111.97 1jrr n LEU 249 Ca -0.03 -1.17 -0.31 0.00 -0.03 0.00 0.00 56.01 54.47 1jrr n LEU 249 Cb 0.11 -0.05 -0.02 0.00 -2.33 0.00 0.00 43.42 41.13 1jrr n LEU 249 CO 0.30 0.46 -0.26 0.29 -1.33 0.00 0.00 177.39 176.85 1jrr n LYS 250 N 0.76 -2.00 -3.80 3.23 4.76 0.10 -4.40 118.16 116.81 1jrr n LYS 250 Ca 0.09 0.29 -0.13 0.00 -2.87 0.00 0.00 58.31 55.70 1jrr n LYS 250 Cb 0.36 -3.97 -0.13 0.00 -1.84 0.00 0.00 35.03 29.46 1jrr n LYS 250 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1jrr s ALA 251 N -3.92 -0.39 0.41 7.82 0.00 -1.09 -1.95 121.76 122.64 1jrr s ALA 251 Ca 0.14 0.52 -0.24 0.00 0.00 0.00 0.00 51.96 52.38 1jrr s ALA 251 Cb -0.06 -0.31 -0.09 0.00 0.00 0.00 0.00 23.12 22.66 1jrr s ALA 251 CO 0.92 -0.09 1.10 -0.65 0.00 0.00 0.00 175.76 177.04 1jrr s GLN 252 N 0.31 4.07 -0.05 0.00 -0.21 -0.29 -0.40 119.66 123.08 1jrr s GLN 252 Ca -0.02 1.64 0.04 0.00 0.02 0.00 0.00 55.36 57.04 1jrr s GLN 252 Cb -0.03 -2.55 -0.00 0.00 1.00 0.00 0.00 33.01 31.42 1jrr s GLN 252 CO -0.01 -0.26 -0.18 -1.50 -2.12 0.00 0.00 175.29 171.23 1jrr s ILE 253 N -1.57 1.48 -0.01 1.08 2.07 -0.39 -0.84 121.20 123.01 1jrr s ILE 253 Ca 0.59 -0.73 0.05 0.00 -1.41 0.00 0.00 60.65 59.14 1jrr s ILE 253 Cb -0.25 -1.28 -0.01 0.00 0.13 0.00 0.00 42.46 41.05 1jrr s ILE 253 CO 0.32 0.43 -0.16 -0.22 -1.91 0.00 0.00 174.94 173.39 1jrr s LEU 254 N 0.12 2.03 -0.20 8.50 2.96 -0.58 -1.07 118.68 130.44 1jrr s LEU 254 Ca -0.06 -0.29 -0.06 0.00 -0.22 0.00 0.00 54.13 53.50 1jrr s LEU 254 Cb -0.13 -0.83 -0.03 0.00 0.50 0.00 0.00 46.19 45.71 1jrr s LEU 254 CO 0.03 0.20 0.03 -0.70 -1.32 0.00 0.00 176.35 174.58 1jrr s GLU 255 N -0.38 3.71 -0.32 1.98 2.12 -0.79 -0.90 118.70 124.12 1jrr s GLU 255 Ca 0.06 -0.47 -0.04 0.00 0.36 0.00 0.00 54.97 54.88 1jrr s GLU 255 Cb -0.06 -3.15 0.05 0.00 0.26 0.00 0.00 34.13 31.23 1jrr s GLU 255 CO -0.01 0.05 0.05 -0.51 -0.54 0.00 0.00 175.26 174.31 1jrr s LEU 256 N 0.93 4.14 0.30 2.70 1.43 0.50 -4.29 118.68 124.39 1jrr s LEU 256 Ca 0.02 -1.26 -0.28 0.00 -1.03 0.00 0.00 54.13 51.59 1jrr s LEU 256 Cb -0.14 -1.78 -0.09 0.00 0.03 0.00 0.00 46.19 44.20 1jrr s LEU 256 CO 0.02 -0.30 0.96 -2.16 0.23 0.00 0.00 176.35 175.10 1jrr s PRO 257 N 1.31 4.65 0.69 1.29 0.04 -1.26 -0.89 135.00 140.84 1jrr s PRO 257 Ca -0.03 1.44 -0.06 0.00 0.04 0.00 0.00 61.00 62.39 1jrr s PRO 257 Cb -0.20 -2.98 0.07 0.00 0.04 0.00 0.00 34.50 31.43 1jrr s PRO 257 CO 0.00 0.32 0.99 0.71 0.04 0.00 0.00 177.00 179.07 1jrr s TYR 258 N -1.43 2.78 0.23 0.56 2.02 -0.46 -1.35 117.35 119.69 1jrr s TYR 258 Ca 0.47 0.33 -0.30 0.00 -0.37 0.00 0.00 57.07 57.20 1jrr s TYR 258 Cb -0.23 -3.16 -0.10 0.00 -0.40 0.00 0.00 41.96 38.07 1jrr s TYR 258 CO 0.28 -1.41 1.42 0.00 -1.57 0.00 0.00 175.55 174.27 1jrr s ALA 259 N -3.20 3.61 0.00 3.71 0.00 -0.41 -4.26 121.76 121.21 1jrr s ALA 259 Ca 0.61 1.28 0.00 0.00 0.00 0.00 0.00 51.96 53.85 1jrr s ALA 259 Cb -0.10 -3.54 0.00 0.00 0.00 0.00 0.00 23.12 19.48 1jrr s ALA 259 CO 0.44 -0.70 0.00 0.41 0.00 0.00 0.00 175.76 175.91 1jrr n GLY 260 N 2.33 -3.16 2.24 0.00 0.00 -1.26 -4.61 105.19 100.73 1jrr n GLY 260 Ca 0.07 -1.87 -0.25 0.00 0.00 0.00 0.00 46.02 43.97 1jrr n GLY 260 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jrr n ASP 261 N -0.21 6.79 -4.25 1.61 8.00 -1.26 -4.82 116.55 122.41 1jrr n ASP 261 Ca 0.00 -3.30 -0.27 0.00 0.71 0.00 0.00 54.79 51.92 1jrr n ASP 261 Cb 0.00 -1.10 -0.15 0.00 -0.02 0.00 0.00 41.12 39.85 1jrr n ASP 261 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1jrr s VAL 262 N -2.97 1.73 0.06 2.53 1.01 -1.26 -1.04 120.40 120.46 1jrr s VAL 262 Ca 0.47 -1.05 0.00 0.00 0.00 0.00 0.00 61.98 61.41 1jrr s VAL 262 Cb 0.35 -1.46 -0.04 0.00 0.00 0.00 0.00 36.38 35.23 1jrr s VAL 262 CO -0.11 0.39 -0.04 -0.44 0.00 0.00 0.00 175.10 174.89 1jrr s SER 263 N -0.78 0.69 -0.17 3.32 0.01 -0.89 -1.36 113.70 114.52 1jrr s SER 263 Ca 0.08 -0.90 -0.07 0.00 1.31 0.00 0.00 55.95 56.37 1jrr s SER 263 Cb -0.09 0.14 -0.04 0.00 0.21 0.00 0.00 66.02 66.25 1jrr s SER 263 CO 0.00 -0.49 0.07 -0.32 0.41 0.00 0.00 173.24 172.91 1jrr s MET 264 N -3.40 3.85 -0.07 12.44 1.75 -0.07 -0.46 119.30 133.35 1jrr s MET 264 Ca 0.04 -0.32 0.01 0.00 -1.25 0.00 0.00 55.69 54.18 1jrr s MET 264 Cb 0.03 -3.19 -0.03 0.00 2.84 0.00 0.00 34.83 34.49 1jrr s MET 264 CO -0.06 0.37 -0.09 -0.06 -0.65 0.00 0.00 175.02 174.52 1jrr s PHE 265 N 0.11 2.87 -0.04 4.11 0.40 0.61 -0.37 117.98 125.67 1jrr s PHE 265 Ca 0.06 -0.07 0.06 0.00 -0.60 0.00 0.00 56.93 56.38 1jrr s PHE 265 Cb -0.12 -1.71 -0.01 0.00 0.51 0.00 0.00 43.02 41.69 1jrr s PHE 265 CO 0.00 0.25 -0.22 -0.51 0.70 0.00 0.00 175.22 175.45 1jrr s LEU 266 N -0.69 2.02 -0.21 -0.37 1.02 -0.08 -1.13 118.68 119.24 1jrr s LEU 266 Ca 0.10 -0.44 0.01 0.00 0.02 0.00 0.00 54.13 53.82 1jrr s LEU 266 Cb -0.11 -1.21 0.03 0.00 0.02 0.00 0.00 46.19 44.92 1jrr s LEU 266 CO 0.01 0.23 -0.16 -0.76 0.02 0.00 0.00 176.35 175.69 1jrr s LEU 267 N -0.19 2.60 -0.22 1.79 1.02 -0.12 -1.52 118.68 122.04 1jrr s LEU 267 Ca -0.01 -0.89 0.01 0.00 0.02 0.00 0.00 54.13 53.26 1jrr s LEU 267 Cb -0.12 -1.51 0.05 0.00 0.02 0.00 0.00 46.19 44.63 1jrr s LEU 267 CO 0.02 -0.07 -0.09 -0.22 0.02 0.00 0.00 176.35 176.02 1jrr s LEU 268 N 1.23 2.49 0.80 1.79 2.96 -0.02 -1.67 118.68 126.25 1jrr s LEU 268 Ca 0.00 -1.03 -0.13 0.00 -0.22 0.00 0.00 54.13 52.75 1jrr s LEU 268 Cb -0.15 -1.25 0.08 0.00 0.50 0.00 0.00 46.19 45.37 1jrr s LEU 268 CO -0.10 -0.18 1.21 -2.84 -1.32 0.00 0.00 176.35 173.12 1jrr s PRO 269 N 1.37 1.71 0.08 0.98 0.02 -1.26 -1.14 135.00 136.75 1jrr s PRO 269 Ca -0.03 1.76 -0.31 0.00 0.02 0.00 0.00 61.00 62.43 1jrr s PRO 269 Cb -0.17 -1.78 -0.16 0.00 0.02 0.00 0.00 34.50 32.40 1jrr s PRO 269 CO -0.07 -2.16 1.63 -0.44 -0.33 0.00 0.00 177.00 175.62 1jrr h ASP 270 N -0.81 -0.78 0.00 2.53 3.32 -1.73 -3.45 116.42 115.49 1jrr h ASP 270 Ca -0.46 0.05 0.00 0.00 0.02 0.00 0.00 57.03 56.63 1jrr h ASP 270 Cb 1.30 0.23 0.00 0.00 0.22 0.00 0.00 39.33 41.08 1jrr h ASP 270 CO 0.47 -0.49 0.00 -0.90 -1.72 0.00 0.00 179.24 176.60 1jrr n ASP 274 N -5.45 0.00 -0.69 6.45 5.68 -1.26 -5.08 116.55 116.20 1jrr n ASP 274 Ca -0.12 0.00 0.08 0.00 -0.50 0.00 0.00 54.79 54.25 1jrr n ASP 274 Cb 0.34 0.00 0.23 0.00 -1.14 0.00 0.00 41.12 40.55 1jrr n ASP 274 CO 0.00 0.00 0.00 1.33 -1.33 0.00 0.00 177.20 177.20 1jrr n VAL 275 N 0.00 0.44 0.00 2.12 0.24 -1.26 -4.36 118.33 115.51 1jrr n VAL 275 Ca 0.00 -0.48 0.00 0.00 -2.04 0.00 0.00 64.34 61.82 1jrr n VAL 275 Cb 0.00 0.32 0.00 0.00 -1.47 0.00 0.00 33.84 32.69 1jrr n VAL 275 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45 1jrr n SER 276 N 0.59 0.00 0.20 -1.34 2.88 -1.26 -1.40 113.62 113.29 1jrr n SER 276 Ca 0.14 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.80 1jrr n SER 276 Cb 0.34 0.00 0.14 0.00 -0.75 0.00 0.00 64.21 63.94 1jrr n SER 276 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 1jrr h THR 277 N 0.00 0.02 0.00 2.46 1.35 -1.85 -3.36 112.91 111.53 1jrr h THR 277 Ca 0.00 -1.03 0.00 0.00 -0.55 0.00 0.00 66.41 64.83 1jrr h THR 277 Cb 0.00 1.93 0.00 0.00 -1.73 0.00 0.00 68.15 68.35 1jrr h THR 277 CO 0.00 0.01 0.00 0.61 -0.25 0.00 0.00 175.52 175.89 1jrr n GLY 278 N 1.12 0.78 1.08 5.82 0.00 -1.26 -4.21 105.19 108.52 1jrr n GLY 278 Ca 0.03 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.16 1jrr n GLY 278 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1jrr n LEU 279 N 0.00 3.37 0.04 0.99 4.77 -1.26 -4.66 117.00 120.26 1jrr n LEU 279 Ca 0.00 -1.55 -0.11 0.00 -0.03 0.00 0.00 56.01 54.32 1jrr n LEU 279 Cb 0.00 -0.25 -0.05 0.00 -2.33 0.00 0.00 43.42 40.79 1jrr n LEU 279 CO 0.00 0.74 0.77 -0.08 -1.33 0.00 0.00 177.39 177.50 1jrr h GLU 280 N 4.12 -0.21 0.27 3.23 4.81 -1.96 -0.20 114.58 124.64 1jrr h GLU 280 Ca 0.00 0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1jrr h GLU 280 Cb 0.94 0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.36 1jrr h GLU 280 CO 0.00 -0.14 -0.13 1.25 -0.73 0.00 0.00 179.01 179.26 1jrr h LEU 281 N -0.21 -0.31 -0.31 1.64 5.85 -1.94 -1.08 115.31 118.94 1jrr h LEU 281 Ca 0.05 -0.11 0.06 0.00 0.84 0.00 0.00 57.88 58.73 1jrr h LEU 281 Cb 0.28 0.08 -0.06 0.00 0.37 0.00 0.00 40.66 41.33 1jrr h LEU 281 CO -0.14 -0.07 -0.11 0.25 -0.34 0.00 0.00 178.44 178.02 1jrr h LEU 282 N -0.55 -0.38 -0.88 2.25 5.85 -1.74 -0.79 115.31 119.08 1jrr h LEU 282 Ca -0.04 0.10 -0.09 0.00 0.84 0.00 0.00 57.88 58.70 1jrr h LEU 282 Cb 0.40 0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.64 1jrr h LEU 282 CO 0.06 -0.14 -0.09 -0.33 -0.34 0.00 0.00 178.44 177.60 1jrr h GLU 283 N -0.05 0.73 0.00 1.25 5.08 -0.99 -1.89 114.58 118.72 1jrr h GLU 283 Ca 0.15 -0.23 -0.19 0.00 -1.00 0.00 0.00 59.36 58.09 1jrr h GLU 283 Cb 0.28 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 1jrr h GLU 283 CO -0.34 0.81 -0.90 0.66 -1.00 0.00 0.00 179.01 178.23 1jrr h SER 284 N 0.67 0.03 0.06 1.42 4.64 -0.68 -3.35 113.55 116.34 1jrr h SER 284 Ca 0.12 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.41 1jrr h SER 284 Cb 0.55 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.63 1jrr h SER 284 CO 0.03 0.91 -1.35 -0.62 -0.87 0.00 0.00 176.83 174.93 1jrr n GLU 285 N -3.49 0.27 -1.78 4.77 -0.58 -0.35 -4.96 120.64 114.52 1jrr n GLU 285 Ca -0.01 -0.07 -0.41 0.00 -0.42 0.00 0.00 57.16 56.25 1jrr n GLU 285 Cb 0.85 -1.52 -0.01 0.00 -0.57 0.00 0.00 31.44 30.19 1jrr n GLU 285 CO 0.00 0.00 0.00 -1.50 -0.48 0.00 0.00 177.13 175.15 1jrr s ILE 286 N -3.21 2.07 0.22 -3.67 2.07 -0.71 -4.99 121.20 112.97 1jrr s ILE 286 Ca 0.02 0.06 -0.03 0.00 -1.41 0.00 0.00 60.65 59.28 1jrr s ILE 286 Cb 0.15 -3.04 -0.03 0.00 0.13 0.00 0.00 42.46 39.67 1jrr s ILE 286 CO 0.87 0.01 0.21 0.42 -1.91 0.00 0.00 174.94 174.55 1jrr s THR 287 N -0.22 0.00 0.16 4.00 -4.23 -1.26 -5.04 115.64 109.04 1jrr s THR 287 Ca 0.61 -1.87 -0.16 0.00 -1.18 0.00 0.00 61.69 59.09 1jrr s THR 287 Cb -0.47 -2.44 0.02 0.00 1.34 0.00 0.00 72.50 70.95 1jrr s THR 287 CO 0.51 0.00 1.81 0.22 -0.54 0.00 0.00 174.62 176.62 1jrr h TYR 288 N 2.52 0.50 -0.52 3.99 3.20 -1.94 -1.18 116.97 123.54 1jrr h TYR 288 Ca -0.33 0.01 -0.01 0.00 3.14 0.00 0.00 58.73 61.54 1jrr h TYR 288 Cb 1.25 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 39.33 1jrr h TYR 288 CO 0.42 0.31 0.29 -0.44 -1.64 0.00 0.00 178.16 177.10 1jrr h ASP 289 N 0.54 0.65 -0.40 -2.11 3.32 -1.99 0.58 116.42 117.01 1jrr h ASP 289 Ca 0.16 -0.09 -0.12 0.00 0.02 0.00 0.00 57.03 57.01 1jrr h ASP 289 Cb -0.03 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.34 1jrr h ASP 289 CO -0.05 0.54 -0.19 0.11 -1.72 0.00 0.00 179.24 177.93 1jrr h LYS 290 N 0.70 0.89 0.03 3.56 1.57 -1.87 -3.03 116.57 118.41 1jrr h LYS 290 Ca 0.18 -0.35 -0.05 0.00 -1.87 0.00 0.00 60.65 58.56 1jrr h LYS 290 Cb 0.04 -0.04 0.01 0.00 0.08 0.00 0.00 32.23 32.31 1jrr h LYS 290 CO -0.03 1.00 -0.20 1.25 -0.57 0.00 0.00 179.45 180.90 1jrr h LEU 291 N 0.78 0.13 -1.79 2.94 5.85 -1.03 -3.35 115.31 118.84 1jrr h LEU 291 Ca 0.11 -0.94 0.00 0.00 0.84 0.00 0.00 57.88 57.89 1jrr h LEU 291 Cb 0.73 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.71 1jrr h LEU 291 CO 0.06 1.06 0.13 -1.13 -0.34 0.00 0.00 178.44 178.21 1jrr h ASN 292 N -0.79 0.23 -0.85 1.25 -1.24 -0.94 0.70 115.58 113.94 1jrr h ASN 292 Ca -0.03 -0.01 0.09 0.00 0.71 0.00 0.00 56.30 57.06 1jrr h ASN 292 Cb 1.11 -0.06 -0.06 0.00 0.73 0.00 0.00 38.32 40.05 1jrr h ASN 292 CO 0.04 0.17 0.55 0.50 -1.29 0.00 0.00 177.43 177.40 1jrr h LYS 293 N 0.27 0.81 0.00 6.67 3.64 -1.66 -1.47 116.57 124.83 1jrr h LYS 293 Ca 0.07 -0.05 -0.03 0.00 -1.27 0.00 0.00 60.65 59.37 1jrr h LYS 293 Cb -0.02 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.61 1jrr h LYS 293 CO -0.01 0.53 -1.39 0.91 -2.27 0.00 0.00 179.45 177.22 1jrr n TRP 294 N -4.52 0.66 0.71 1.91 7.02 0.17 -3.99 117.44 119.40 1jrr n TRP 294 Ca 0.14 0.20 0.12 0.00 -1.02 0.00 0.00 57.50 56.94 1jrr n TRP 294 Cb 0.31 -0.85 0.14 0.00 -2.42 0.00 0.00 31.31 28.49 1jrr n TRP 294 CO 0.00 0.00 0.00 0.25 -2.02 0.00 0.00 177.69 175.92 1jrr n THR 295 N -2.59 0.18 -1.64 -0.99 -2.24 -0.77 -4.68 114.28 101.56 1jrr n THR 295 Ca -0.03 -0.18 -0.44 0.00 -2.27 0.00 0.00 64.05 61.13 1jrr n THR 295 Cb 0.61 0.12 -0.02 0.00 -2.10 0.00 0.00 70.33 68.95 1jrr n THR 295 CO 0.00 0.00 0.00 -0.24 -0.57 0.00 0.00 175.07 174.26 1jrr n SER 296 N -1.87 1.99 -0.22 3.42 2.88 -0.57 -4.89 113.62 114.36 1jrr n SER 296 Ca 0.03 1.18 0.00 0.00 -1.33 0.00 0.00 58.87 58.76 1jrr n SER 296 Cb 0.41 -1.37 0.04 0.00 -0.75 0.00 0.00 64.21 62.53 1jrr n SER 296 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1jrr n LYS 297 N 0.91 -0.12 -0.27 -1.46 5.02 -1.26 -2.88 118.16 118.09 1jrr n LYS 297 Ca 0.09 0.92 0.08 0.00 -2.02 0.00 0.00 58.31 57.37 1jrr n LYS 297 Cb 0.33 -1.36 0.13 0.00 -0.02 0.00 0.00 35.03 34.11 1jrr n LYS 297 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1jrr n ASP 298 N -4.90 1.91 0.03 4.39 8.00 -1.26 -4.79 116.55 119.94 1jrr n ASP 298 Ca 0.07 -3.09 -0.12 0.00 0.71 0.00 0.00 54.79 52.35 1jrr n ASP 298 Cb 0.25 -0.42 -0.09 0.00 -0.02 0.00 0.00 41.12 40.84 1jrr n ASP 298 CO 0.00 0.00 0.00 0.50 -0.39 0.00 0.00 177.20 177.31 1jrr h LYS 299 N 0.23 -0.13 -7.27 -1.24 3.64 -1.82 -3.46 116.57 106.52 1jrr h LYS 299 Ca -0.01 0.01 -0.51 0.00 -1.27 0.00 0.00 60.65 58.87 1jrr h LYS 299 Cb 1.08 0.03 0.12 0.00 -0.41 0.00 0.00 32.23 33.05 1jrr h LYS 299 CO 0.00 0.33 0.34 -1.64 -2.27 0.00 0.00 179.45 176.22 1jrr s MET 300 N -3.97 2.46 -0.16 1.90 -1.94 -1.26 -5.02 119.30 111.31 1jrr s MET 300 Ca -0.15 1.25 -0.04 0.00 -1.71 0.00 0.00 55.69 55.04 1jrr s MET 300 Cb 0.01 -1.92 -0.03 0.00 2.01 0.00 0.00 34.83 34.91 1jrr s MET 300 CO 0.59 -1.50 -0.02 0.00 -0.01 0.00 0.00 175.02 174.08 1jrr s ALA 301 N -2.69 3.05 0.27 3.03 0.00 -1.26 -4.94 121.76 119.22 1jrr s ALA 301 Ca 0.63 -0.81 -0.29 0.00 0.00 0.00 0.00 51.96 51.49 1jrr s ALA 301 Cb -0.18 -1.60 -0.09 0.00 0.00 0.00 0.00 23.12 21.24 1jrr s ALA 301 CO 0.51 0.21 1.11 -2.00 0.00 0.00 0.00 175.76 175.58 1jrr s GLU 302 N 0.37 4.63 0.20 0.00 2.12 -1.26 -2.99 118.70 121.76 1jrr s GLU 302 Ca -0.03 1.81 -0.17 0.00 0.36 0.00 0.00 54.97 56.94 1jrr s GLU 302 Cb -0.14 -3.19 0.02 0.00 0.26 0.00 0.00 34.13 31.08 1jrr s GLU 302 CO 0.03 0.19 0.52 0.34 -0.54 0.00 0.00 175.26 175.79 1jrr s ASP 303 N -0.79 -0.24 -0.18 -1.70 -1.08 -0.49 -4.92 116.67 107.28 1jrr s ASP 303 Ca 0.45 -0.53 -0.29 0.00 -0.52 0.00 0.00 52.55 51.66 1jrr s ASP 303 Cb -0.32 0.58 -0.01 0.00 -1.46 0.00 0.00 42.92 41.71 1jrr s ASP 303 CO 0.41 -1.06 1.25 -0.70 0.52 0.00 0.00 175.17 175.59 1jrr s GLU 304 N -3.89 4.22 -0.04 4.34 2.56 -1.26 -1.10 118.70 123.53 1jrr s GLU 304 Ca 0.10 1.62 0.06 0.00 0.00 0.00 0.00 54.97 56.76 1jrr s GLU 304 Cb -0.01 -3.76 -0.01 0.00 2.00 0.00 0.00 34.13 32.34 1jrr s GLU 304 CO -0.02 -0.72 -0.22 0.08 -0.56 0.00 0.00 175.26 173.82 1jrr s VAL 305 N 3.53 1.78 -0.29 3.70 1.01 -0.50 -4.21 120.40 125.43 1jrr s VAL 305 Ca 0.54 -0.94 -0.11 0.00 0.00 0.00 0.00 61.98 61.47 1jrr s VAL 305 Cb -0.21 -1.50 -0.04 0.00 0.00 0.00 0.00 36.38 34.63 1jrr s VAL 305 CO 0.14 0.50 0.19 -1.61 0.00 0.00 0.00 175.10 174.33 1jrr s GLU 306 N -0.28 3.78 -0.11 2.72 2.02 -0.80 -2.05 118.70 123.98 1jrr s GLU 306 Ca 0.02 -0.43 0.01 0.00 0.02 0.00 0.00 54.97 54.59 1jrr s GLU 306 Cb -0.11 -3.66 -0.02 0.00 0.10 0.00 0.00 34.13 30.44 1jrr s GLU 306 CO 0.01 -0.26 -0.14 0.08 0.02 0.00 0.00 175.26 174.97 1jrr s VAL 307 N 1.73 2.98 -0.18 2.63 1.01 0.72 -0.92 120.40 128.37 1jrr s VAL 307 Ca 0.07 -0.70 0.00 0.00 0.00 0.00 0.00 61.98 61.35 1jrr s VAL 307 Cb -0.16 -2.22 0.04 0.00 0.00 0.00 0.00 36.38 34.03 1jrr s VAL 307 CO 0.10 0.54 -0.10 -0.31 0.00 0.00 0.00 175.10 175.33 1jrr s TYR 308 N 0.09 2.18 0.09 5.22 1.51 -0.25 -1.48 117.35 124.71 1jrr s TYR 308 Ca -0.06 -1.37 0.06 0.00 -1.01 0.00 0.00 57.07 54.68 1jrr s TYR 308 Cb -0.15 -1.55 -0.03 0.00 -0.11 0.00 0.00 41.96 40.12 1jrr s TYR 308 CO 0.05 -0.69 -0.15 0.96 -1.11 0.00 0.00 175.55 174.60 1jrr s ILE 309 N 1.48 1.23 0.53 2.71 -4.36 -0.51 -0.79 121.20 121.48 1jrr s ILE 309 Ca 0.01 -1.42 -0.20 0.00 -0.26 0.00 0.00 60.65 58.78 1jrr s ILE 309 Cb -0.15 -1.23 -0.07 0.00 1.25 0.00 0.00 42.46 42.27 1jrr s ILE 309 CO -0.09 -0.24 1.11 -2.16 0.24 0.00 0.00 174.94 173.80 1jrr s PRO 310 N -1.95 3.47 -0.05 0.37 0.04 -1.26 -0.44 135.00 135.17 1jrr s PRO 310 Ca 0.01 1.56 -0.28 0.00 0.04 0.00 0.00 61.00 62.33 1jrr s PRO 310 Cb -0.09 -2.03 -0.03 0.00 0.04 0.00 0.00 34.50 32.39 1jrr s PRO 310 CO 0.03 -0.74 0.89 -1.14 0.04 0.00 0.00 177.00 176.08 1jrr s GLN 311 N -3.26 4.48 0.10 4.56 0.74 -0.42 -4.81 119.66 121.05 1jrr s GLN 311 Ca 0.71 1.23 -0.15 0.00 0.05 0.00 0.00 55.36 57.19 1jrr s GLN 311 Cb -0.22 -3.48 0.03 0.00 1.10 0.00 0.00 33.01 30.44 1jrr s GLN 311 CO 0.25 -0.09 0.37 -0.59 -0.55 0.00 0.00 175.29 174.69 1jrr s PHE 312 N 1.22 -0.17 -0.03 1.67 -0.71 -1.10 -4.72 117.98 114.13 1jrr s PHE 312 Ca 0.46 -0.10 0.01 0.00 -1.04 0.00 0.00 56.93 56.26 1jrr s PHE 312 Cb -0.19 0.21 0.01 0.00 -1.21 0.00 0.00 43.02 41.84 1jrr s PHE 312 CO 0.22 -0.65 -0.06 0.15 -1.34 0.00 0.00 175.22 173.54 1jrr s LYS 313 N -3.53 0.78 0.11 1.99 1.02 -1.26 -0.78 119.74 118.07 1jrr s LYS 313 Ca 0.01 -0.16 0.08 0.00 0.02 0.00 0.00 55.97 55.92 1jrr s LYS 313 Cb 0.02 -0.76 -0.04 0.00 -0.52 0.00 0.00 37.83 36.53 1jrr s LYS 313 CO -0.10 0.00 -0.20 -0.51 -0.92 0.00 0.00 175.35 173.62 1jrr s LEU 314 N 0.55 2.32 -0.20 3.17 1.43 0.19 -4.98 118.68 121.16 1jrr s LEU 314 Ca -0.07 -0.71 -0.04 0.00 -1.03 0.00 0.00 54.13 52.27 1jrr s LEU 314 Cb -0.11 -0.86 0.10 0.00 0.03 0.00 0.00 46.19 45.35 1jrr s LEU 314 CO 0.00 0.04 0.32 -0.70 0.23 0.00 0.00 176.35 176.24 1jrr s GLU 315 N -2.03 0.26 -0.01 1.70 2.12 -1.26 -1.36 118.70 118.12 1jrr s GLU 315 Ca 0.07 0.60 0.03 0.00 0.36 0.00 0.00 54.97 56.04 1jrr s GLU 315 Cb -0.09 -0.40 -0.01 0.00 0.26 0.00 0.00 34.13 33.89 1jrr s GLU 315 CO 0.04 -0.49 -0.11 -1.21 -0.54 0.00 0.00 175.26 172.95 1jrr s GLU 316 N 2.48 0.87 -0.07 4.30 0.41 -0.01 -5.01 118.70 121.67 1jrr s GLU 316 Ca 0.06 -0.40 0.05 0.00 -0.41 0.00 0.00 54.97 54.27 1jrr s GLU 316 Cb -0.14 -0.84 -0.01 0.00 -1.78 0.00 0.00 34.13 31.35 1jrr s GLU 316 CO -0.13 0.23 -0.23 -1.01 -0.49 0.00 0.00 175.26 173.64 1jrr s HIS 317 N -0.29 2.51 0.11 1.61 3.76 -1.26 -1.26 115.29 120.47 1jrr s HIS 317 Ca 0.04 -0.68 0.05 0.00 -0.15 0.00 0.00 55.06 54.31 1jrr s HIS 317 Cb -0.04 -1.63 -0.04 0.00 1.11 0.00 0.00 32.58 31.98 1jrr s HIS 317 CO -0.00 -0.19 -0.12 0.71 -0.85 0.00 0.00 174.74 174.29 1jrr s TYR 318 N -0.14 1.23 -0.22 1.40 2.02 0.78 -5.00 117.35 117.42 1jrr s TYR 318 Ca -0.04 -0.60 0.01 0.00 -0.37 0.00 0.00 57.07 56.07 1jrr s TYR 318 Cb -0.14 -0.66 0.05 0.00 -0.40 0.00 0.00 41.96 40.82 1jrr s TYR 318 CO 0.04 0.07 -0.08 -1.21 -1.57 0.00 0.00 175.55 172.80 1jrr s GLU 319 N -2.70 1.88 0.00 -0.62 2.02 -1.26 -1.35 118.70 116.67 1jrr s GLU 319 Ca 0.07 -0.97 0.26 0.00 0.02 0.00 0.00 54.97 54.35 1jrr s GLU 319 Cb -0.04 -2.55 0.56 0.00 0.10 0.00 0.00 34.13 32.20 1jrr s GLU 319 CO 0.02 -0.52 1.46 1.28 0.02 0.00 0.00 175.26 177.52 1jrr n LEU 320 N 4.65 2.23 -0.12 1.80 4.77 0.29 -4.45 117.00 126.17 1jrr n LEU 320 Ca -0.13 -0.74 -0.05 0.00 -0.03 0.00 0.00 56.01 55.05 1jrr n LEU 320 Cb 0.45 -0.01 0.01 0.00 -2.33 0.00 0.00 43.42 41.55 1jrr n LEU 320 CO 0.19 0.37 0.78 -0.09 -1.33 0.00 0.00 177.39 177.32 1jrr h ARG 321 N 3.44 -0.01 -0.61 3.23 2.43 -1.93 0.23 114.38 121.15 1jrr h ARG 321 Ca 0.00 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.16 1jrr h ARG 321 Cb 0.76 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.28 1jrr h ARG 321 CO 0.00 -0.01 0.33 0.66 -1.51 0.00 0.00 179.97 179.44 1jrr h SER 322 N -0.01 0.76 -0.07 -3.80 4.64 -1.99 0.12 113.55 113.20 1jrr h SER 322 Ca 0.19 -0.09 -0.00 0.00 -0.47 0.00 0.00 61.79 61.42 1jrr h SER 322 Cb 0.31 -0.19 -0.00 0.00 -0.31 0.00 0.00 62.40 62.20 1jrr h SER 322 CO -0.42 0.63 0.03 0.40 -0.87 0.00 0.00 176.83 176.60 1jrr h ILE 323 N 0.83 1.13 -0.50 0.95 1.08 -1.64 -1.52 117.51 117.83 1jrr h ILE 323 Ca 0.21 -0.39 -0.10 0.00 -0.39 0.00 0.00 64.86 64.19 1jrr h ILE 323 Cb 0.04 1.26 -0.02 0.00 -3.07 0.00 0.00 36.82 35.04 1jrr h ILE 323 CO -0.03 0.11 -0.10 -0.07 -0.69 0.00 0.00 178.15 177.36 1jrr h LEU 324 N -0.04 0.93 -0.38 1.44 3.38 -0.30 -1.98 115.31 118.37 1jrr h LEU 324 Ca 0.02 -0.29 0.06 0.00 0.09 0.00 0.00 57.88 57.77 1jrr h LEU 324 Cb 0.15 -0.25 -0.06 0.00 0.09 0.00 0.00 40.66 40.59 1jrr h LEU 324 CO -0.00 1.04 0.03 0.03 0.09 0.00 0.00 178.44 179.63 1jrr h ARG 325 N 0.83 0.13 0.00 1.13 3.08 -0.72 -0.68 114.38 118.16 1jrr h ARG 325 Ca 0.14 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.17 1jrr h ARG 325 Cb 0.63 -0.03 -0.00 0.00 0.08 0.00 0.00 29.97 30.65 1jrr h ARG 325 CO 0.04 0.09 -0.05 0.66 -1.07 0.00 0.00 179.97 179.64 1jrr h SER 326 N 0.14 0.00 1.36 7.04 4.64 -0.73 -0.71 113.55 125.29 1jrr h SER 326 Ca 0.18 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.50 1jrr h SER 326 Cb 0.24 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.33 1jrr h SER 326 CO -0.28 0.05 -0.01 0.23 -0.87 0.00 0.00 176.83 175.95 1jrr n MET 327 N -4.16 0.20 0.00 4.77 2.81 -0.79 -4.89 117.12 115.06 1jrr n MET 327 Ca -0.03 0.16 0.00 0.00 -1.81 0.00 0.00 57.70 56.03 1jrr n MET 327 Cb 0.14 -1.74 0.00 0.00 -0.71 0.00 0.00 33.22 30.91 1jrr n MET 327 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1jrr n GLY 328 N 1.35 0.88 3.26 3.03 0.00 -0.27 -4.82 105.19 108.62 1jrr n GLY 328 Ca 0.06 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.64 1jrr n GLY 328 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1jrr n MET 329 N 0.00 3.70 -0.11 1.61 0.00 -0.31 -4.76 117.12 117.25 1jrr n MET 329 Ca 0.00 -4.26 -0.24 0.00 -0.00 0.00 0.00 57.70 53.20 1jrr n MET 329 Cb 0.00 -2.69 -0.11 0.00 0.00 0.00 0.00 33.22 30.42 1jrr n MET 329 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 175.97 176.36 1jrr n GLU 330 N 3.18 0.59 0.05 2.12 1.02 -1.26 -3.68 120.64 122.66 1jrr n GLU 330 Ca 0.29 0.44 -0.02 0.00 -0.02 0.00 0.00 57.16 57.85 1jrr n GLU 330 Cb 0.38 -1.66 0.24 0.00 -0.02 0.00 0.00 31.44 30.38 1jrr n GLU 330 CO 0.00 0.00 0.00 -0.44 1.18 0.00 0.00 177.13 177.87 1jrr h ASP 331 N -0.86 0.38 -0.76 1.62 3.32 -1.90 -2.44 116.42 115.77 1jrr h ASP 331 Ca -0.47 -0.13 0.13 0.00 0.02 0.00 0.00 57.03 56.58 1jrr h ASP 331 Cb 1.49 -0.10 -0.05 0.00 0.22 0.00 0.00 39.33 40.88 1jrr h ASP 331 CO -0.24 0.65 0.50 0.00 -1.72 0.00 0.00 179.24 178.43 1jrr h ALA 332 N 1.38 1.97 -0.14 3.45 0.00 -1.87 -1.24 119.26 122.82 1jrr h ALA 332 Ca 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1jrr h ALA 332 Cb 0.66 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1jrr h ALA 332 CO 0.05 -0.16 0.00 1.19 0.00 0.00 0.00 179.25 180.33 1jrr n PHE 333 N -4.50 0.16 -3.15 0.00 3.72 -0.94 -0.98 117.46 111.77 1jrr n PHE 333 Ca 0.14 -0.08 -0.43 0.00 -0.05 0.00 0.00 57.45 57.02 1jrr n PHE 333 Cb 0.44 0.00 -0.06 0.00 -0.94 0.00 0.00 39.48 38.92 1jrr n PHE 333 CO 0.00 0.00 0.00 1.21 -0.05 0.00 0.00 176.76 177.92 1jrr s ASN 334 N -1.79 6.24 0.30 4.37 3.84 -0.48 -4.84 114.94 122.58 1jrr s ASN 334 Ca 0.34 -0.78 0.07 0.00 0.21 0.00 0.00 52.86 52.70 1jrr s ASN 334 Cb 0.20 -2.29 0.81 0.00 -0.55 0.00 0.00 41.25 39.42 1jrr s ASN 334 CO 0.30 -0.86 1.71 0.50 -2.79 0.00 0.00 177.10 175.96 1jrr h LYS 335 N 8.96 0.45 -0.26 0.43 3.64 -1.88 0.16 116.57 128.07 1jrr h LYS 335 Ca -0.27 -0.03 -0.12 0.00 -1.27 0.00 0.00 60.65 58.96 1jrr h LYS 335 Cb 1.10 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.81 1jrr h LYS 335 CO 0.94 0.30 -0.31 0.78 -2.27 0.00 0.00 179.45 178.89 1jrr h GLY 336 N 0.47 0.74 0.00 5.01 0.00 -1.93 -3.38 103.07 103.97 1jrr h GLY 336 Ca 0.60 -0.78 0.00 0.00 0.00 0.00 0.00 47.33 47.15 1jrr h GLY 336 CO -0.51 0.71 -1.68 0.54 0.00 0.00 0.00 176.54 175.60 1jrr n ARG 337 N -4.26 0.57 -1.69 4.80 1.74 -0.61 -4.99 116.66 112.22 1jrr n ARG 337 Ca -0.04 -0.14 -0.41 0.00 -0.77 0.00 0.00 57.85 56.48 1jrr n ARG 337 Cb 0.49 -1.47 0.01 0.00 -1.02 0.00 0.00 32.46 30.46 1jrr n ARG 337 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1jrr n ALA 338 N -2.02 1.16 -3.90 7.54 0.00 -0.06 -4.88 120.51 118.36 1jrr n ALA 338 Ca -0.02 0.29 -0.30 0.00 0.00 0.00 0.00 53.44 53.41 1jrr n ALA 338 Cb 0.48 -2.24 -0.15 0.00 0.00 0.00 0.00 19.45 17.53 1jrr n ALA 338 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1jrr s ASN 339 N -0.49 4.27 -0.36 0.00 3.84 -1.26 -4.88 114.94 116.07 1jrr s ASN 339 Ca 0.59 -1.71 0.06 0.00 0.21 0.00 0.00 52.86 52.01 1jrr s ASN 339 Cb -0.53 -1.25 0.46 0.00 -0.55 0.00 0.00 41.25 39.37 1jrr s ASN 339 CO 0.59 -0.35 1.31 0.49 -2.79 0.00 0.00 177.10 176.35 1jrr n PHE 340 N 4.57 2.86 0.32 0.43 3.72 -1.26 -1.12 117.46 126.98 1jrr n PHE 340 Ca -0.03 -2.39 0.08 0.00 -0.05 0.00 0.00 57.45 55.07 1jrr n PHE 340 Cb 0.43 -0.48 0.35 0.00 -0.94 0.00 0.00 39.48 38.84 1jrr n PHE 340 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 176.76 177.14 1jrr n SER 341 N -0.72 0.30 0.09 4.37 7.64 -1.24 -1.29 113.62 122.77 1jrr n SER 341 Ca 0.46 0.59 -0.02 0.00 1.01 0.00 0.00 58.87 60.92 1jrr n SER 341 Cb 0.90 -0.65 0.23 0.00 -1.01 0.00 0.00 64.21 63.69 1jrr n SER 341 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 1jrr h GLY 342 N 1.56 0.29 1.16 0.23 0.00 -1.43 -3.18 103.07 101.70 1jrr h GLY 342 Ca 0.00 -0.26 -0.33 0.00 0.00 0.00 0.00 47.33 46.73 1jrr h GLY 342 CO 0.00 0.24 -1.58 -0.33 0.00 0.00 0.00 176.54 174.87 1jrr h MET 343 N 0.23 0.42 -3.08 4.80 2.86 -1.07 -3.40 114.93 115.69 1jrr h MET 343 Ca 0.03 -0.72 -0.27 0.00 -2.06 0.00 0.00 59.70 56.68 1jrr h MET 343 Cb 0.76 0.27 -0.34 0.00 0.06 0.00 0.00 31.60 32.35 1jrr h MET 343 CO 0.06 1.33 -0.60 0.45 1.06 0.00 0.00 176.91 179.21 1jrr s SER 344 N -7.35 0.48 0.56 1.22 0.15 -0.91 -1.14 113.70 106.70 1jrr s SER 344 Ca -0.11 0.38 0.25 0.00 0.70 0.00 0.00 55.95 57.16 1jrr s SER 344 Cb 0.05 0.34 1.53 0.00 -1.71 0.00 0.00 66.02 66.22 1jrr s SER 344 CO 0.89 -0.22 2.12 -0.33 1.20 0.00 0.00 173.24 176.90 1jrr h GLU 345 N 8.09 0.00 0.00 5.44 5.08 -1.85 0.41 114.58 131.75 1jrr h GLU 345 Ca -0.20 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.16 1jrr h GLU 345 Cb 1.12 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.37 1jrr h GLU 345 CO 0.20 0.00 0.00 0.54 -1.00 0.00 0.00 179.01 178.75 1jrr n ARG 346 N -4.13 0.06 -3.72 2.33 1.74 -1.26 -4.91 116.66 106.78 1jrr n ARG 346 Ca 0.01 0.24 -0.24 0.00 -0.77 0.00 0.00 57.85 57.09 1jrr n ARG 346 Cb 0.27 -1.60 0.03 0.00 -1.02 0.00 0.00 32.46 30.14 1jrr n ARG 346 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1jrr n ASN 347 N -1.70 -2.12 -0.97 0.55 5.15 0.14 -4.90 115.26 111.40 1jrr n ASN 347 Ca 0.04 -0.89 -0.00 0.00 -0.60 0.00 0.00 54.58 53.13 1jrr n ASN 347 Cb 0.23 -3.81 0.16 0.00 -0.53 0.00 0.00 39.78 35.83 1jrr n ASN 347 CO 0.00 0.00 0.00 -0.90 1.40 0.00 0.00 177.26 177.76 1jrr n ASP 348 N -2.98 2.33 -4.23 1.20 5.75 -1.26 -4.92 116.55 112.43 1jrr n ASP 348 Ca -0.25 -3.75 -0.17 0.00 -0.01 0.00 0.00 54.79 50.61 1jrr n ASP 348 Cb 0.66 -0.48 -0.11 0.00 -1.03 0.00 0.00 41.12 40.16 1jrr n ASP 348 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 1jrr s LEU 349 N -3.16 2.42 0.14 -2.12 1.43 -1.26 -5.13 118.68 111.00 1jrr s LEU 349 Ca 0.40 -0.84 -0.07 0.00 -1.03 0.00 0.00 54.13 52.60 1jrr s LEU 349 Cb 0.38 -0.49 -0.02 0.00 0.03 0.00 0.00 46.19 46.09 1jrr s LEU 349 CO -0.05 -0.18 0.21 0.72 0.23 0.00 0.00 176.35 177.27 1jrr s PHE 350 N -2.33 0.46 -0.31 0.29 -0.71 -1.26 -4.36 117.98 109.75 1jrr s PHE 350 Ca 0.09 -0.84 -0.21 0.00 -1.04 0.00 0.00 56.93 54.93 1jrr s PHE 350 Cb -0.04 -0.16 -0.01 0.00 -1.21 0.00 0.00 43.02 41.61 1jrr s PHE 350 CO 0.02 -0.64 0.66 -1.17 -1.34 0.00 0.00 175.22 172.76 1jrr s LEU 351 N -2.96 4.15 -0.04 -1.99 2.96 -0.16 -4.94 118.68 115.69 1jrr s LEU 351 Ca 0.16 0.44 -0.15 0.00 -0.22 0.00 0.00 54.13 54.36 1jrr s LEU 351 Cb 0.05 -2.86 -0.31 0.00 0.50 0.00 0.00 46.19 43.56 1jrr s LEU 351 CO -0.02 -0.52 0.76 0.77 -1.32 0.00 0.00 176.35 176.02 1jrr h SER 352 N 8.21 0.60 -4.66 3.68 4.64 -1.91 -3.37 113.55 120.72 1jrr h SER 352 Ca -0.26 -0.92 0.09 0.00 -0.47 0.00 0.00 61.79 60.23 1jrr h SER 352 Cb 1.11 -0.19 -0.15 0.00 -0.31 0.00 0.00 62.40 62.86 1jrr h SER 352 CO 0.82 1.67 0.46 -0.70 -0.87 0.00 0.00 176.83 178.21 1jrr s GLU 353 N -2.53 0.86 -0.22 4.77 2.56 -1.26 -4.95 118.70 117.93 1jrr s GLU 353 Ca -0.15 -0.29 0.01 0.00 0.00 0.00 0.00 54.97 54.53 1jrr s GLU 353 Cb 0.04 0.40 0.05 0.00 2.00 0.00 0.00 34.13 36.62 1jrr s GLU 353 CO 0.85 -0.37 -0.07 0.08 -0.56 0.00 0.00 175.26 175.19 1jrr s VAL 354 N -3.09 1.52 -0.08 3.70 1.01 -1.26 -4.99 120.40 117.21 1jrr s VAL 354 Ca 0.04 -1.10 -0.11 0.00 0.00 0.00 0.00 61.98 60.82 1jrr s VAL 354 Cb -0.01 -1.72 -0.05 0.00 0.00 0.00 0.00 36.38 34.61 1jrr s VAL 354 CO -0.09 0.00 0.26 -0.36 0.00 0.00 0.00 175.10 174.91 1jrr s PHE 355 N 1.42 3.63 -0.02 5.22 0.08 -1.26 -0.55 117.98 126.50 1jrr s PHE 355 Ca -0.04 0.71 0.01 0.00 0.12 0.00 0.00 56.93 57.74 1jrr s PHE 355 Cb -0.18 -2.13 0.01 0.00 -0.57 0.00 0.00 43.02 40.16 1jrr s PHE 355 CO -0.07 0.64 -0.04 -1.58 -0.10 0.00 0.00 175.22 174.07 1jrr s HIS 356 N -0.85 0.53 -0.02 0.36 2.46 -0.46 -4.99 115.29 112.31 1jrr s HIS 356 Ca 0.18 -0.11 0.02 0.00 0.47 0.00 0.00 55.06 55.63 1jrr s HIS 356 Cb -0.14 -0.45 0.01 0.00 -0.13 0.00 0.00 32.58 31.86 1jrr s HIS 356 CO 0.07 -0.10 -0.07 -1.14 -2.47 0.00 0.00 174.74 171.03 1jrr s GLN 357 N 0.51 0.80 -0.01 2.88 0.74 -1.26 -0.15 119.66 123.16 1jrr s GLN 357 Ca -0.06 -0.23 -0.06 0.00 0.05 0.00 0.00 55.36 55.06 1jrr s GLN 357 Cb -0.09 -0.77 0.00 0.00 1.10 0.00 0.00 33.01 33.25 1jrr s GLN 357 CO -0.00 0.07 0.11 0.00 -0.55 0.00 0.00 175.29 174.92 1jrr s ALA 358 N 0.27 -0.27 0.05 1.58 0.00 -0.39 -4.93 121.76 118.07 1jrr s ALA 358 Ca -0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 51.96 51.86 1jrr s ALA 358 Cb -0.08 0.02 -0.03 0.00 0.00 0.00 0.00 23.12 23.02 1jrr s ALA 358 CO 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 175.76 175.59 1jrr s MET 359 N -0.97 0.58 -0.10 0.00 0.23 -1.26 -0.83 119.30 116.95 1jrr s MET 359 Ca -0.11 -1.10 -0.14 0.00 -1.03 0.00 0.00 55.69 53.31 1jrr s MET 359 Cb -0.06 0.20 0.03 0.00 -1.53 0.00 0.00 34.83 33.48 1jrr s MET 359 CO 0.01 -0.11 0.37 0.54 -2.03 0.00 0.00 175.02 173.79 1jrr s VAL 360 N -3.51 0.02 -0.20 5.16 0.11 -0.47 -4.98 120.40 116.54 1jrr s VAL 360 Ca 0.03 -0.16 -0.02 0.00 -2.93 0.00 0.00 61.98 58.90 1jrr s VAL 360 Cb 0.05 -0.58 0.06 0.00 -1.53 0.00 0.00 36.38 34.38 1jrr s VAL 360 CO -0.09 -0.09 0.02 -0.62 -3.33 0.00 0.00 175.10 171.00 1jrr s ASP 361 N -0.36 3.10 -0.18 3.54 -1.08 -1.26 -0.64 116.67 119.79 1jrr s ASP 361 Ca -0.05 -0.90 -0.07 0.00 -0.52 0.00 0.00 52.55 51.02 1jrr s ASP 361 Cb -0.03 -0.71 -0.04 0.00 -1.46 0.00 0.00 42.92 40.68 1jrr s ASP 361 CO 0.02 -0.29 0.04 -0.69 0.52 0.00 0.00 175.17 174.77 1jrr s VAL 362 N 1.77 4.58 0.07 1.11 1.01 0.04 -5.02 120.40 123.96 1jrr s VAL 362 Ca -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 61.98 61.86 1jrr s VAL 362 Cb -0.17 -3.06 -0.00 0.00 0.00 0.00 0.00 36.38 33.14 1jrr s VAL 362 CO -0.08 0.45 0.08 -0.46 0.00 0.00 0.00 175.10 175.10 1jrr n ASN 363 N 3.67 -0.22 0.10 3.32 0.23 -1.26 -2.73 115.26 118.37 1jrr n ASN 363 Ca -0.17 -1.37 0.12 0.00 -0.53 0.00 0.00 54.58 52.63 1jrr n ASN 363 Cb 0.52 0.44 0.14 0.00 -2.08 0.00 0.00 39.78 38.80 1jrr n ASN 363 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 1jrr h GLU 364 N 0.00 0.00 -6.38 -3.83 9.09 -1.98 -3.47 114.58 108.01 1jrr h GLU 364 Ca -0.05 0.00 -0.63 0.00 0.05 0.00 0.00 59.36 58.73 1jrr h GLU 364 Cb 0.22 0.00 0.05 0.00 -1.65 0.00 0.00 28.75 27.38 1jrr h GLU 364 CO 0.07 0.00 0.69 -1.91 0.05 0.00 0.00 179.01 177.91 1jrr n GLU 365 N -2.41 1.72 -3.88 1.06 2.13 -1.26 -1.04 120.64 116.96 1jrr n GLU 365 Ca 0.03 0.62 -0.16 0.00 0.66 0.00 0.00 57.16 58.31 1jrr n GLU 365 Cb 0.48 -2.35 -0.06 0.00 0.27 0.00 0.00 31.44 29.79 1jrr n GLU 365 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1jrr n GLY 366 N 3.18 2.79 0.14 8.31 0.00 -1.26 -1.14 105.19 117.22 1jrr n GLY 366 Ca 0.18 -1.78 -0.14 0.00 0.00 0.00 0.00 46.02 44.29 1jrr n GLY 366 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1jrr h THR 367 N 1.93 0.86 0.00 2.61 2.02 -1.20 -3.45 112.91 115.68 1jrr h THR 367 Ca -0.22 -0.31 0.00 0.00 0.77 0.00 0.00 66.41 66.66 1jrr h THR 367 Cb 1.05 1.04 0.00 0.00 -1.74 0.00 0.00 68.15 68.50 1jrr h THR 367 CO 0.31 0.07 0.00 0.41 0.37 0.00 0.00 175.52 176.68 1jrr n THR 378 N -5.14 0.00 -0.38 3.16 -1.04 -1.26 -4.57 114.28 105.05 1jrr n THR 378 Ca -0.09 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.92 1jrr n THR 378 Cb 0.18 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.69 1jrr n THR 378 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1jrr n GLY 379 N -0.06 1.45 3.72 3.41 0.00 -1.26 -5.03 105.19 107.42 1jrr n GLY 379 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1jrr n GLY 379 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1jrr s ARG 380 N -0.29 4.38 0.00 1.61 1.81 -1.26 -4.94 118.95 120.26 1jrr s ARG 380 Ca 0.00 1.96 0.00 0.00 -1.72 0.00 0.00 55.73 55.97 1jrr s ARG 380 Cb 0.00 -3.27 0.00 0.00 -0.45 0.00 0.00 34.95 31.23 1jrr s ARG 380 CO 0.00 -0.33 0.00 0.25 -0.68 0.00 0.00 175.30 174.54 1jrr n THR 381 N 3.67 0.00 -1.71 0.02 -2.24 -1.26 -5.07 114.28 107.69 1jrr n THR 381 Ca 0.09 -0.03 -0.31 0.00 -2.27 0.00 0.00 64.05 61.53 1jrr n THR 381 Cb 0.44 0.52 0.04 0.00 -2.10 0.00 0.00 70.33 69.23 1jrr n THR 381 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1jrr s GLY 382 N -1.90 1.76 -0.33 3.38 0.00 -1.26 -5.01 107.32 103.96 1jrr s GLY 382 Ca 0.00 0.13 0.17 0.00 0.00 0.00 0.00 44.72 45.02 1jrr s GLY 382 CO 0.00 0.44 1.08 1.42 0.00 0.00 0.00 173.10 176.03 1jrr n HIS 383 N -2.85 0.33 0.11 1.90 8.25 -1.26 -4.91 115.22 116.80 1jrr n HIS 383 Ca 0.08 -2.49 0.09 0.00 -0.26 0.00 0.00 57.72 55.14 1jrr n HIS 383 Cb 0.53 0.11 0.01 0.00 1.12 0.00 0.00 29.99 31.76 1jrr n HIS 383 CO 0.00 0.00 0.00 0.78 0.64 0.00 0.00 176.34 177.76 1jrr h GLY 384 N 2.67 0.00 0.00 -1.41 0.00 -2.01 -3.48 103.07 98.85 1jrr h GLY 384 Ca -0.15 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.18 1jrr h GLY 384 CO 0.32 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.47 1jrr n GLY 385 N 1.20 1.85 3.66 4.60 0.00 -1.26 -5.05 105.19 110.19 1jrr n GLY 385 Ca -0.01 -2.11 -0.44 0.00 0.00 0.00 0.00 46.02 43.47 1jrr n GLY 385 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1jrr n PRO 386 N -0.86 1.91 -4.63 1.61 -0.02 -1.26 -4.92 135.00 126.83 1jrr n PRO 386 Ca 0.00 0.67 -0.26 0.00 -2.02 0.00 0.00 63.50 61.89 1jrr n PRO 386 Cb 0.00 -2.22 -0.14 0.00 -0.02 0.00 0.00 33.50 31.12 1jrr n PRO 386 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 1jrr s GLN 387 N -1.46 1.42 -0.32 -0.52 -1.52 -1.26 -1.90 119.66 114.10 1jrr s GLN 387 Ca 0.59 -1.00 -0.01 0.00 -1.95 0.00 0.00 55.36 52.99 1jrr s GLN 387 Cb -0.62 -1.57 0.11 0.00 -0.22 0.00 0.00 33.01 30.70 1jrr s GLN 387 CO 0.59 0.40 0.13 0.12 -0.25 0.00 0.00 175.29 176.28 1jrr s PHE 388 N -0.85 1.30 -0.42 0.91 2.19 -0.10 -4.95 117.98 116.07 1jrr s PHE 388 Ca 0.08 -1.60 -0.03 0.00 0.33 0.00 0.00 56.93 55.72 1jrr s PHE 388 Cb -0.09 -1.46 0.11 0.00 -1.31 0.00 0.00 43.02 40.28 1jrr s PHE 388 CO 0.02 -0.85 0.21 0.08 1.83 0.00 0.00 175.22 176.51 1jrr s VAL 389 N 1.53 3.25 -1.36 3.12 1.01 -1.26 -1.09 120.40 125.61 1jrr s VAL 389 Ca 0.11 -2.12 -0.09 0.00 0.00 0.00 0.00 61.98 59.88 1jrr s VAL 389 Cb -0.18 -3.23 0.11 0.00 0.00 0.00 0.00 36.38 33.07 1jrr s VAL 389 CO -0.22 -0.70 2.16 0.00 0.00 0.00 0.00 175.10 176.34 1jrr n ALA 390 N 4.52 5.96 -1.18 5.51 0.00 0.02 -4.57 120.51 130.77 1jrr n ALA 390 Ca -0.01 -4.11 -0.09 0.00 0.00 0.00 0.00 53.44 49.23 1jrr n ALA 390 Cb 0.41 -3.07 0.25 0.00 0.00 0.00 0.00 19.45 17.04 1jrr n ALA 390 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1jrr n ASP 391 N 3.73 3.96 -3.71 0.00 5.68 -1.26 -4.32 116.55 120.63 1jrr n ASP 391 Ca 0.51 -3.43 -0.10 0.00 -0.50 0.00 0.00 54.79 51.28 1jrr n ASP 391 Cb 0.33 -0.73 -0.03 0.00 -1.14 0.00 0.00 41.12 39.55 1jrr n ASP 391 CO 0.00 0.00 0.00 -1.38 -1.33 0.00 0.00 177.20 174.49 1jrr s HIS 392 N -3.12 -0.21 0.33 2.11 -3.43 -1.26 -0.93 115.29 108.79 1jrr s HIS 392 Ca 0.52 -0.13 -0.28 0.00 -0.80 0.00 0.00 55.06 54.37 1jrr s HIS 392 Cb 0.44 0.49 -0.13 0.00 -1.43 0.00 0.00 32.58 31.95 1jrr s HIS 392 CO 0.10 -0.97 1.22 -2.30 -2.00 0.00 0.00 174.74 170.78 1jrr n PRO 393 N -0.38 1.94 -3.94 -0.38 -0.02 -1.26 -4.97 135.00 125.99 1jrr n PRO 393 Ca -0.10 0.68 -0.09 0.00 -2.02 0.00 0.00 63.50 61.97 1jrr n PRO 393 Cb 0.62 -2.21 -0.09 0.00 -0.02 0.00 0.00 33.50 31.80 1jrr n PRO 393 CO 0.00 0.00 0.00 -0.59 1.98 0.00 0.00 175.50 176.89 1jrr s PHE 394 N -1.09 0.24 0.18 6.00 -0.12 -0.93 -4.46 117.98 117.80 1jrr s PHE 394 Ca 0.56 -0.62 -0.02 0.00 -0.05 0.00 0.00 56.93 56.81 1jrr s PHE 394 Cb -0.60 -0.16 -0.05 0.00 -0.63 0.00 0.00 43.02 41.58 1jrr s PHE 394 CO 0.62 -0.42 0.38 -0.51 -0.05 0.00 0.00 175.22 175.24 1jrr s LEU 395 N -2.46 4.24 0.03 -1.99 1.43 -0.67 -1.16 118.68 118.09 1jrr s LEU 395 Ca -0.00 0.45 -0.09 0.00 -1.03 0.00 0.00 54.13 53.45 1jrr s LEU 395 Cb 0.02 -3.20 0.00 0.00 0.03 0.00 0.00 46.19 43.04 1jrr s LEU 395 CO -0.07 -0.02 0.19 0.72 0.23 0.00 0.00 176.35 177.40 1jrr s PHE 396 N -1.81 0.03 -0.01 0.29 -0.71 -0.49 -0.95 117.98 114.33 1jrr s PHE 396 Ca 0.39 -0.20 -0.08 0.00 -1.04 0.00 0.00 56.93 56.00 1jrr s PHE 396 Cb -0.11 -0.03 0.01 0.00 -1.21 0.00 0.00 43.02 41.68 1jrr s PHE 396 CO 0.28 -0.39 0.16 -0.48 -1.34 0.00 0.00 175.22 173.44 1jrr s LEU 397 N -1.87 1.47 -0.24 -1.99 0.05 -0.29 -0.40 118.68 115.41 1jrr s LEU 397 Ca -0.08 -0.11 -0.06 0.00 0.05 0.00 0.00 54.13 53.93 1jrr s LEU 397 Cb -0.03 0.71 -0.02 0.00 -2.05 0.00 0.00 46.19 44.81 1jrr s LEU 397 CO -0.02 -0.34 0.03 -0.63 -0.55 0.00 0.00 176.35 174.84 1jrr s ILE 398 N -1.20 3.95 -0.15 1.48 1.01 0.20 -0.29 121.20 126.21 1jrr s ILE 398 Ca -0.13 -0.29 -0.01 0.00 0.00 0.00 0.00 60.65 60.22 1jrr s ILE 398 Cb -0.07 -2.83 -0.01 0.00 0.01 0.00 0.00 42.46 39.56 1jrr s ILE 398 CO 0.02 0.37 -0.12 -0.32 0.00 0.00 0.00 174.94 174.89 1jrr s MET 399 N 1.56 3.39 -0.49 2.79 1.75 0.39 -0.62 119.30 128.07 1jrr s MET 399 Ca 0.06 -0.67 -0.27 0.00 -1.25 0.00 0.00 55.69 53.56 1jrr s MET 399 Cb -0.15 -2.69 0.03 0.00 2.84 0.00 0.00 34.83 34.86 1jrr s MET 399 CO 0.01 0.14 1.01 -1.58 -0.65 0.00 0.00 175.02 173.96 1jrr s HIS 400 N 0.54 2.84 0.30 4.11 2.46 -0.26 -2.10 115.29 123.18 1jrr s HIS 400 Ca -0.08 0.43 0.05 0.00 0.47 0.00 0.00 55.06 55.94 1jrr s HIS 400 Cb -0.15 -4.17 0.47 0.00 -0.13 0.00 0.00 32.58 28.60 1jrr s HIS 400 CO 0.04 -1.23 1.73 0.87 -2.47 0.00 0.00 174.74 173.68 1jrr h LYS 401 N 9.20 0.32 -0.26 2.88 1.79 -1.40 0.22 116.57 129.32 1jrr h LYS 401 Ca -0.24 -0.13 -0.08 0.00 -2.18 0.00 0.00 60.65 58.02 1jrr h LYS 401 Cb 1.07 -0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 31.70 1jrr h LYS 401 CO 1.08 0.62 -0.15 0.82 -1.08 0.00 0.00 179.45 180.74 1jrr h ILE 402 N 0.28 1.30 0.00 1.86 1.08 -1.93 -3.18 117.51 116.92 1jrr h ILE 402 Ca 0.03 -1.25 -0.05 0.00 -0.39 0.00 0.00 64.86 63.20 1jrr h ILE 402 Cb 0.72 1.57 -0.01 0.00 -3.07 0.00 0.00 36.82 36.03 1jrr h ILE 402 CO 0.06 0.39 -0.67 0.71 -0.69 0.00 0.00 178.15 177.95 1jrr h THR 403 N 0.28 0.24 -0.81 -0.27 1.35 -1.93 -3.48 112.91 108.30 1jrr h THR 403 Ca 0.05 -1.39 -0.24 0.00 -0.55 0.00 0.00 66.41 64.28 1jrr h THR 403 Cb 0.67 1.92 -0.08 0.00 -1.73 0.00 0.00 68.15 68.93 1jrr h THR 403 CO 0.04 0.14 -0.24 -3.20 -0.25 0.00 0.00 175.52 172.01 1jrr n ASN 404 N -2.95 -4.28 -4.77 5.36 4.05 0.76 -3.81 115.26 109.64 1jrr n ASN 404 Ca 0.00 0.22 -0.39 0.00 0.45 0.00 0.00 54.58 54.86 1jrr n ASN 404 Cb 0.63 -2.97 -0.06 0.00 1.23 0.00 0.00 39.78 38.62 1jrr n ASN 404 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 1jrr s ILE 406 N -0.32 4.12 -0.00 0.00 1.01 -1.26 -1.10 121.20 123.64 1jrr s ILE 406 Ca 0.32 1.24 -0.14 0.00 0.00 0.00 0.00 60.65 62.07 1jrr s ILE 406 Cb -0.19 -4.20 -0.34 0.00 0.01 0.00 0.00 42.46 37.74 1jrr s ILE 406 CO 0.19 -0.56 0.86 -0.07 0.00 0.00 0.00 174.94 175.36 1jrr h LEU 407 N 11.10 0.76 -7.79 2.97 3.38 -1.23 -3.24 115.31 121.25 1jrr h LEU 407 Ca -0.26 -0.93 -0.16 0.00 0.09 0.00 0.00 57.88 56.62 1jrr h LEU 407 Cb 1.09 -0.25 -0.22 0.00 0.09 0.00 0.00 40.66 41.38 1jrr h LEU 407 CO 1.05 1.75 -0.57 -0.36 0.09 0.00 0.00 178.44 180.39 1jrr s PHE 408 N -2.59 0.08 -0.06 1.13 0.08 -1.13 -3.85 117.98 111.63 1jrr s PHE 408 Ca -0.12 -0.17 -0.04 0.00 0.12 0.00 0.00 56.93 56.71 1jrr s PHE 408 Cb 0.05 -0.07 0.02 0.00 -0.57 0.00 0.00 43.02 42.44 1jrr s PHE 408 CO 0.91 -0.21 0.15 0.12 -0.10 0.00 0.00 175.22 176.09 1jrr s PHE 409 N -1.13 -0.17 0.30 0.36 2.19 -0.57 -0.63 117.98 118.32 1jrr s PHE 409 Ca -0.12 0.45 -0.13 0.00 0.33 0.00 0.00 56.93 57.46 1jrr s PHE 409 Cb -0.07 0.01 0.01 0.00 -1.31 0.00 0.00 43.02 41.67 1jrr s PHE 409 CO 0.01 -0.11 0.59 0.20 1.83 0.00 0.00 175.22 177.73 1jrr s GLY 410 N 0.47 0.60 -0.15 13.12 0.00 0.46 -1.71 107.32 120.11 1jrr s GLY 410 Ca -0.03 -0.89 0.00 0.00 0.00 0.00 0.00 44.72 43.80 1jrr s GLY 410 CO -0.02 -0.55 -0.13 -1.60 0.00 0.00 0.00 173.10 170.80 1jrr s ARG 411 N -3.42 2.18 -0.32 2.90 3.52 0.26 -1.40 118.95 122.67 1jrr s ARG 411 Ca 0.21 -0.54 -0.10 0.00 -0.13 0.00 0.00 55.73 55.17 1jrr s ARG 411 Cb -0.02 -2.06 -0.00 0.00 -1.56 0.00 0.00 34.95 31.30 1jrr s ARG 411 CO 0.12 -0.26 0.17 0.12 -0.81 0.00 0.00 175.30 174.64 1jrr s PHE 412 N 1.51 3.19 0.00 5.12 5.36 -0.31 -1.43 117.98 131.43 1jrr s PHE 412 Ca 0.05 -0.61 0.00 0.00 -0.96 0.00 0.00 56.93 55.40 1jrr s PHE 412 Cb -0.13 -2.37 0.00 0.00 -0.34 0.00 0.00 43.02 40.18 1jrr s PHE 412 CO -0.10 -0.48 0.00 -1.13 -1.46 0.00 0.00 175.22 172.05 1jrr n SER 413 N 4.99 0.98 -3.49 6.13 3.41 -1.26 -2.18 113.62 122.20 1jrr n SER 413 Ca -0.13 -0.07 -0.23 0.00 -0.26 0.00 0.00 58.87 58.18 1jrr n SER 413 Cb 0.49 0.33 -0.13 0.00 -0.26 0.00 0.00 64.21 64.64 1jrr n SER 413 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1jrr s SER 414 N -0.53 2.43 0.00 4.04 0.01 -1.26 -4.63 113.70 113.76 1jrr s SER 414 Ca 0.00 -0.87 0.04 0.00 1.31 0.00 0.00 55.95 56.44 1jrr s SER 414 Cb 0.00 0.08 0.26 0.00 0.21 0.00 0.00 66.02 66.56 1jrr s SER 414 CO 0.00 -0.40 0.73 -2.65 0.41 0.00 0.00 173.24 171.34