FMO DATABASE

FMODB ID: G6231

Calculation Name: 3LGE-A-Xray372

Preferred Name: Fructose-bisphosphate aldolase A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3LGE

Chain ID: A

ChEMBL ID: CHEMBL4695

UniProt ID: P00883

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5418801.422593
FMO2-HF: Nuclear repulsion	5285660.109828
FMO2-HF: Total energy	-133141.312765
FMO2-MP2: Total energy	-133530.407184

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:PRO)

Summations of interaction energy for fragment #1(A:1:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.405	1.58	-0.022	-0.942	-1.02	0

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	3	SER	0	-0.003	0.001	3.768	-0.624	1.361	-0.022	-0.942	-1.020
4	A	4	HIS	0	0.029	0.009	6.027	0.164	0.164	0.000	0.000	0.000
5	A	5	PRO	0	-0.051	-0.018	9.163	0.135	0.135	0.000	0.000	0.000
6	A	6	ALA	0	0.072	0.038	11.654	0.032	0.032	0.000	0.000	0.000
7	A	7	LEU	0	-0.047	-0.013	13.599	0.026	0.026	0.000	0.000	0.000
8	A	8	THR	0	-0.005	-0.030	16.072	-0.032	-0.032	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.015	18.472	0.021	0.021	0.000	0.000	0.000
10	A	10	GLU	-1	-0.834	-0.896	20.249	-0.126	-0.126	0.000	0.000	0.000
11	A	11	GLN	0	0.082	0.042	19.422	-0.001	-0.001	0.000	0.000	0.000
12	A	12	LYS	1	0.927	0.981	14.062	0.161	0.161	0.000	0.000	0.000
13	A	13	LYS	1	0.879	0.913	20.774	0.061	0.061	0.000	0.000	0.000
14	A	14	GLU	-1	-0.876	-0.924	24.164	-0.026	-0.026	0.000	0.000	0.000
15	A	15	LEU	0	-0.013	-0.010	20.800	0.012	0.012	0.000	0.000	0.000
16	A	16	SER	0	0.021	0.004	22.702	0.010	0.010	0.000	0.000	0.000
17	A	17	ASP	-1	-0.846	-0.896	24.468	-0.025	-0.025	0.000	0.000	0.000
18	A	18	ILE	0	-0.042	-0.017	27.446	0.006	0.006	0.000	0.000	0.000
19	A	19	ALA	0	0.000	-0.006	25.607	0.005	0.005	0.000	0.000	0.000
20	A	20	HIS	0	-0.001	-0.023	25.010	0.008	0.008	0.000	0.000	0.000
21	A	21	ARG	1	0.878	0.947	29.459	0.001	0.001	0.000	0.000	0.000
22	A	22	ILE	0	-0.075	-0.021	29.664	0.001	0.001	0.000	0.000	0.000
23	A	23	VAL	0	-0.020	-0.019	29.387	0.002	0.002	0.000	0.000	0.000
24	A	24	ALA	0	0.021	0.034	32.623	0.001	0.001	0.000	0.000	0.000
25	A	25	PRO	0	0.005	-0.019	34.395	0.002	0.002	0.000	0.000	0.000
26	A	26	GLY	0	0.006	0.007	36.860	-0.003	-0.003	0.000	0.000	0.000
27	A	27	LYS	1	0.925	0.994	36.468	-0.013	-0.013	0.000	0.000	0.000
28	A	28	GLY	0	0.058	0.038	35.892	0.004	0.004	0.000	0.000	0.000
29	A	29	ILE	0	-0.072	-0.030	32.236	-0.003	-0.003	0.000	0.000	0.000
30	A	30	LEU	0	0.026	0.020	36.890	0.003	0.003	0.000	0.000	0.000
31	A	31	ALA	0	-0.036	-0.032	36.935	-0.001	-0.001	0.000	0.000	0.000
32	A	32	ALA	0	0.025	0.007	38.404	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.728	-0.844	35.944	0.048	0.048	0.000	0.000	0.000
34	A	34	GLU	-1	-0.851	-0.908	38.287	0.039	0.039	0.000	0.000	0.000
35	A	35	SER	0	0.042	0.015	39.206	-0.003	-0.003	0.000	0.000	0.000
36	A	36	THR	0	0.072	0.018	40.822	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.031	0.022	43.484	-0.001	-0.001	0.000	0.000	0.000
38	A	38	SER	0	-0.030	-0.015	42.252	-0.001	-0.001	0.000	0.000	0.000
39	A	39	ILE	0	0.028	0.004	44.287	-0.001	-0.001	0.000	0.000	0.000
40	A	40	ALA	0	0.038	0.035	46.260	-0.002	-0.002	0.000	0.000	0.000
41	A	41	LYS	1	0.949	0.977	46.334	-0.039	-0.039	0.000	0.000	0.000
42	A	42	ARG	1	0.882	0.950	44.811	-0.039	-0.039	0.000	0.000	0.000
43	A	43	LEU	0	0.059	0.043	49.550	-0.001	-0.001	0.000	0.000	0.000
44	A	44	GLN	0	0.038	0.019	51.946	0.000	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.118	-0.063	52.298	0.000	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.040	-0.015	53.737	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.004	0.006	56.205	-0.001	-0.001	0.000	0.000	0.000
48	A	48	THR	0	-0.050	-0.026	55.094	-0.001	-0.001	0.000	0.000	0.000
49	A	49	GLU	-1	-0.884	-0.956	55.269	0.020	0.020	0.000	0.000	0.000
50	A	50	ASN	0	0.028	0.020	49.035	0.000	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.052	0.038	52.573	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.879	-0.949	48.164	0.016	0.016	0.000	0.000	0.000
53	A	53	GLU	-1	-0.766	-0.869	50.332	0.012	0.012	0.000	0.000	0.000
54	A	54	ASN	0	-0.020	-0.017	52.884	-0.001	-0.001	0.000	0.000	0.000
55	A	55	ARG	1	0.772	0.859	46.466	-0.022	-0.022	0.000	0.000	0.000
56	A	56	ARG	1	0.771	0.861	48.259	-0.010	-0.010	0.000	0.000	0.000
57	A	57	PHE	0	0.021	0.000	49.315	0.000	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.015	-0.030	46.812	0.000	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.875	0.908	42.403	-0.028	-0.028	0.000	0.000	0.000
60	A	60	GLN	0	0.030	0.010	47.098	-0.001	-0.001	0.000	0.000	0.000
61	A	61	LEU	0	-0.041	0.018	49.341	-0.001	-0.001	0.000	0.000	0.000
62	A	62	LEU	0	-0.019	-0.013	45.213	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.041	-0.023	42.627	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.071	-0.059	46.349	-0.001	-0.001	0.000	0.000	0.000
65	A	65	ALA	0	0.022	0.023	48.784	-0.001	-0.001	0.000	0.000	0.000
66	A	66	ASP	-1	-0.762	-0.863	49.763	0.011	0.011	0.000	0.000	0.000
67	A	67	ASP	-1	-0.820	-0.927	48.965	0.007	0.007	0.000	0.000	0.000
68	A	68	ARG	1	0.734	0.813	48.531	-0.013	-0.013	0.000	0.000	0.000
69	A	69	VAL	0	0.018	0.007	45.400	0.001	0.001	0.000	0.000	0.000
70	A	70	ASN	0	0.057	0.037	44.115	0.002	0.002	0.000	0.000	0.000
71	A	71	PRO	0	-0.036	-0.025	42.586	0.000	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.034	0.006	41.687	0.001	0.001	0.000	0.000	0.000
73	A	73	ILE	0	-0.009	-0.004	39.979	0.003	0.003	0.000	0.000	0.000
74	A	74	GLY	0	0.028	0.017	36.326	-0.003	-0.003	0.000	0.000	0.000
75	A	75	GLY	0	-0.012	-0.006	35.288	-0.003	-0.003	0.000	0.000	0.000
76	A	76	VAL	0	-0.006	-0.003	36.315	0.002	0.002	0.000	0.000	0.000
77	A	77	ILE	0	-0.064	-0.006	32.183	-0.001	-0.001	0.000	0.000	0.000
78	A	78	LEU	0	0.013	0.007	36.213	0.000	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.033	0.002	36.158	0.003	0.003	0.000	0.000	0.000
80	A	80	HIS	0	0.098	0.044	36.452	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.792	-0.876	38.057	0.020	0.020	0.000	0.000	0.000
82	A	82	THR	0	-0.010	-0.012	41.313	-0.001	-0.001	0.000	0.000	0.000
83	A	83	LEU	0	-0.014	0.004	35.862	-0.001	-0.001	0.000	0.000	0.000
84	A	84	TYR	0	-0.065	-0.058	36.896	-0.001	-0.001	0.000	0.000	0.000
85	A	85	GLN	0	-0.058	-0.026	42.587	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.928	0.958	45.391	-0.002	-0.002	0.000	0.000	0.000
87	A	87	ALA	0	0.046	0.020	48.146	0.001	0.001	0.000	0.000	0.000
88	A	88	ASP	-1	-0.784	-0.882	50.378	0.008	0.008	0.000	0.000	0.000
89	A	89	ASP	-1	-0.849	-0.896	51.546	0.003	0.003	0.000	0.000	0.000
90	A	90	GLY	0	0.005	0.005	51.856	-0.001	-0.001	0.000	0.000	0.000
91	A	91	ARG	1	0.839	0.896	47.608	-0.004	-0.004	0.000	0.000	0.000
92	A	92	PRO	0	0.007	-0.004	43.683	0.002	0.002	0.000	0.000	0.000
93	A	93	PHE	0	0.044	0.018	43.428	-0.001	-0.001	0.000	0.000	0.000
94	A	94	PRO	0	0.032	0.012	38.974	0.000	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.010	0.000	40.892	0.000	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.016	0.000	43.309	-0.001	-0.001	0.000	0.000	0.000
97	A	97	ILE	0	-0.006	0.005	39.038	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.880	0.944	35.515	0.001	0.001	0.000	0.000	0.000
99	A	99	SER	0	-0.085	-0.034	40.960	-0.001	-0.001	0.000	0.000	0.000
100	A	100	LYS	1	0.797	0.912	43.971	-0.011	-0.011	0.000	0.000	0.000
101	A	101	GLY	0	-0.007	-0.005	40.853	0.001	0.001	0.000	0.000	0.000
102	A	102	GLY	0	-0.020	0.006	38.688	0.001	0.001	0.000	0.000	0.000
103	A	103	VAL	0	-0.023	-0.029	32.294	-0.003	-0.003	0.000	0.000	0.000
104	A	104	VAL	0	0.005	0.004	35.363	0.004	0.004	0.000	0.000	0.000
105	A	105	GLY	0	0.049	0.030	32.636	-0.001	-0.001	0.000	0.000	0.000
106	A	106	ILE	0	-0.005	-0.014	30.921	-0.001	-0.001	0.000	0.000	0.000
107	A	107	LYS	1	0.813	0.904	31.292	-0.046	-0.046	0.000	0.000	0.000
108	A	108	VAL	0	-0.007	-0.008	27.169	-0.003	-0.003	0.000	0.000	0.000
109	A	109	ASP	-1	-0.841	-0.900	28.946	0.071	0.071	0.000	0.000	0.000
110	A	110	LYS	1	0.788	0.880	30.060	-0.057	-0.057	0.000	0.000	0.000
111	A	111	GLY	0	0.005	0.020	32.354	-0.002	-0.002	0.000	0.000	0.000
112	A	112	VAL	0	-0.005	-0.009	31.400	0.004	0.004	0.000	0.000	0.000
113	A	113	VAL	0	0.003	-0.004	30.231	-0.007	-0.007	0.000	0.000	0.000
114	A	114	PRO	0	-0.012	-0.008	31.813	0.007	0.007	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.016	27.192	0.002	0.002	0.000	0.000	0.000
116	A	116	ALA	0	-0.001	0.000	31.066	-0.003	-0.003	0.000	0.000	0.000
117	A	117	GLY	0	0.020	0.009	31.352	0.008	0.008	0.000	0.000	0.000
118	A	118	THR	0	-0.016	-0.003	30.339	0.003	0.003	0.000	0.000	0.000
119	A	119	ASN	0	0.034	0.011	33.353	-0.011	-0.011	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.003	36.300	-0.001	-0.001	0.000	0.000	0.000
121	A	121	GLU	-1	-0.771	-0.857	30.998	0.140	0.140	0.000	0.000	0.000
122	A	122	THR	0	0.008	0.009	31.245	-0.006	-0.006	0.000	0.000	0.000
123	A	123	THR	0	-0.003	-0.011	25.293	0.009	0.009	0.000	0.000	0.000
124	A	124	THR	0	-0.040	-0.036	27.052	-0.010	-0.010	0.000	0.000	0.000
125	A	125	GLN	0	0.015	0.019	26.779	0.009	0.009	0.000	0.000	0.000
126	A	126	GLY	0	0.043	-0.013	28.035	-0.004	-0.004	0.000	0.000	0.000
127	A	127	LEU	0	0.009	0.000	21.388	-0.006	-0.006	0.000	0.000	0.000
128	A	128	ASP	-1	-0.862	-0.914	24.928	0.057	0.057	0.000	0.000	0.000
129	A	129	GLY	0	0.041	0.024	26.439	-0.003	-0.003	0.000	0.000	0.000
130	A	130	LEU	0	-0.046	-0.019	23.573	-0.006	-0.006	0.000	0.000	0.000
131	A	131	SER	0	0.079	0.039	23.079	-0.003	-0.003	0.000	0.000	0.000
132	A	132	GLU	-1	-0.860	-0.936	24.896	-0.001	-0.001	0.000	0.000	0.000
133	A	133	ARG	1	0.830	0.910	28.374	-0.041	-0.041	0.000	0.000	0.000
134	A	134	CYS	0	-0.047	-0.021	26.045	0.001	0.001	0.000	0.000	0.000
135	A	135	ALA	0	0.066	0.041	27.440	-0.003	-0.003	0.000	0.000	0.000
136	A	136	GLN	0	-0.081	-0.048	28.862	-0.007	-0.007	0.000	0.000	0.000
137	A	137	TYR	0	0.019	-0.029	30.416	0.002	0.002	0.000	0.000	0.000
138	A	138	LYS	1	0.827	0.917	28.485	0.015	0.015	0.000	0.000	0.000
139	A	139	LYS	1	0.842	0.922	31.381	0.014	0.014	0.000	0.000	0.000
140	A	140	ASP	-1	-0.842	-0.872	34.167	-0.001	-0.001	0.000	0.000	0.000
141	A	141	GLY	0	-0.016	-0.007	35.088	0.002	0.002	0.000	0.000	0.000
142	A	142	ALA	0	-0.050	-0.026	32.460	0.001	0.001	0.000	0.000	0.000
143	A	143	ASP	-1	-0.821	-0.929	30.190	-0.008	-0.008	0.000	0.000	0.000
144	A	144	PHE	0	-0.016	0.000	28.271	0.001	0.001	0.000	0.000	0.000
145	A	145	ALA	0	0.026	0.011	27.000	-0.002	-0.002	0.000	0.000	0.000
146	A	146	LYS	1	0.782	0.880	28.309	-0.054	-0.054	0.000	0.000	0.000
147	A	147	TRP	0	0.026	0.001	25.541	-0.010	-0.010	0.000	0.000	0.000
148	A	148	ARG	1	0.796	0.878	27.658	-0.071	-0.071	0.000	0.000	0.000
149	A	149	CYS	0	-0.018	0.023	26.120	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.021	-0.012	28.561	-0.004	-0.004	0.000	0.000	0.000
151	A	151	LEU	0	-0.019	-0.004	26.558	0.006	0.006	0.000	0.000	0.000
152	A	152	LYS	1	0.879	0.928	31.169	-0.102	-0.102	0.000	0.000	0.000
153	A	153	ILE	0	0.011	0.019	33.624	0.009	0.009	0.000	0.000	0.000
154	A	154	GLY	0	0.035	0.017	35.391	-0.007	-0.007	0.000	0.000	0.000
155	A	155	GLU	-1	-0.943	-0.958	36.430	0.098	0.098	0.000	0.000	0.000
156	A	156	HIS	0	-0.009	-0.007	34.490	0.008	0.008	0.000	0.000	0.000
157	A	157	THR	0	-0.078	-0.022	32.180	0.006	0.006	0.000	0.000	0.000
158	A	158	PRO	0	-0.028	-0.024	28.574	-0.006	-0.006	0.000	0.000	0.000
159	A	159	SER	0	0.010	-0.036	28.988	0.012	0.012	0.000	0.000	0.000
160	A	160	ALA	0	0.006	-0.016	24.312	0.006	0.006	0.000	0.000	0.000
161	A	161	LEU	0	0.020	0.014	23.953	0.018	0.018	0.000	0.000	0.000
162	A	162	ALA	0	0.036	0.026	24.462	0.008	0.008	0.000	0.000	0.000
163	A	163	ILE	0	0.008	0.008	22.410	0.000	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.005	0.006	18.883	0.017	0.017	0.000	0.000	0.000
165	A	165	GLU	-1	-0.838	-0.910	20.253	0.201	0.201	0.000	0.000	0.000
166	A	166	ASN	0	-0.021	-0.042	22.140	-0.016	-0.016	0.000	0.000	0.000
167	A	167	ALA	0	0.011	0.011	19.351	-0.009	-0.009	0.000	0.000	0.000
168	A	168	ASN	0	-0.006	-0.006	16.755	0.033	0.033	0.000	0.000	0.000
169	A	169	VAL	0	0.005	0.006	18.505	-0.010	-0.010	0.000	0.000	0.000
170	A	170	LEU	0	-0.015	-0.012	21.288	-0.019	-0.019	0.000	0.000	0.000
171	A	171	ALA	0	0.024	0.019	15.754	-0.020	-0.020	0.000	0.000	0.000
172	A	172	ARG	1	0.950	0.975	16.341	-0.157	-0.157	0.000	0.000	0.000
173	A	173	TYR	0	-0.016	-0.042	18.446	-0.031	-0.031	0.000	0.000	0.000
174	A	174	ALA	0	0.024	0.008	18.777	-0.020	-0.020	0.000	0.000	0.000
175	A	175	SER	0	-0.002	-0.004	14.980	-0.028	-0.028	0.000	0.000	0.000
176	A	176	ILE	0	-0.025	-0.013	17.558	-0.026	-0.026	0.000	0.000	0.000
177	A	177	CYS	0	-0.041	-0.012	20.480	-0.017	-0.017	0.000	0.000	0.000
178	A	178	GLN	0	-0.002	-0.016	17.917	-0.011	-0.011	0.000	0.000	0.000
179	A	179	GLN	0	-0.054	-0.025	16.764	-0.026	-0.026	0.000	0.000	0.000
180	A	180	ASN	0	-0.074	-0.053	20.366	-0.016	-0.016	0.000	0.000	0.000
181	A	181	GLY	0	0.050	0.037	23.351	0.001	0.001	0.000	0.000	0.000
182	A	182	ILE	0	-0.076	-0.017	24.561	0.003	0.003	0.000	0.000	0.000
183	A	183	VAL	0	0.024	-0.008	24.105	0.005	0.005	0.000	0.000	0.000
184	A	184	PRO	0	-0.055	-0.004	21.166	0.002	0.002	0.000	0.000	0.000
185	A	185	ILE	0	-0.001	-0.001	24.324	0.005	0.005	0.000	0.000	0.000
186	A	186	VAL	0	0.020	0.019	21.412	0.002	0.002	0.000	0.000	0.000
187	A	187	GLU	-1	-0.740	-0.869	24.693	0.073	0.073	0.000	0.000	0.000
188	A	188	PRO	0	0.002	0.008	25.101	0.000	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.825	-0.895	27.301	0.077	0.077	0.000	0.000	0.000
190	A	190	ILE	0	-0.001	0.007	28.729	0.004	0.004	0.000	0.000	0.000
191	A	191	LEU	0	-0.030	-0.016	32.355	-0.006	-0.006	0.000	0.000	0.000
192	A	192	PRO	0	-0.010	0.002	36.000	0.003	0.003	0.000	0.000	0.000
193	A	193	ASP	-1	-0.912	-0.958	38.796	0.067	0.067	0.000	0.000	0.000
194	A	194	GLY	0	0.053	0.022	39.620	0.005	0.005	0.000	0.000	0.000
195	A	195	ASP	-1	-0.909	-0.957	42.130	0.070	0.070	0.000	0.000	0.000
196	A	196	HIS	0	-0.003	0.018	37.967	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.763	-0.912	39.189	0.082	0.082	0.000	0.000	0.000
198	A	198	LEU	0	-0.019	-0.002	37.709	0.005	0.005	0.000	0.000	0.000
199	A	199	LYS	1	0.955	0.974	36.134	-0.073	-0.073	0.000	0.000	0.000
200	A	200	ARG	1	0.918	0.963	33.920	-0.104	-0.104	0.000	0.000	0.000
201	A	201	CYS	0	0.043	0.026	33.611	0.008	0.008	0.000	0.000	0.000
202	A	202	GLN	0	-0.059	-0.023	31.105	0.001	0.001	0.000	0.000	0.000
203	A	203	TYR	0	-0.003	-0.004	29.112	0.015	0.015	0.000	0.000	0.000
204	A	204	VAL	0	0.011	-0.002	28.756	0.015	0.015	0.000	0.000	0.000
205	A	205	THR	0	0.022	-0.014	27.986	0.011	0.011	0.000	0.000	0.000
206	A	206	GLU	-1	-0.833	-0.888	26.005	0.153	0.153	0.000	0.000	0.000
207	A	207	LYS	1	0.902	0.955	24.187	-0.181	-0.181	0.000	0.000	0.000
208	A	208	VAL	0	0.016	0.011	23.231	0.023	0.023	0.000	0.000	0.000
209	A	209	LEU	0	0.017	0.001	22.854	0.016	0.016	0.000	0.000	0.000
210	A	210	ALA	0	0.004	0.002	19.962	0.015	0.015	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.001	18.368	0.044	0.044	0.000	0.000	0.000
212	A	212	VAL	0	0.004	-0.004	18.223	0.029	0.029	0.000	0.000	0.000
213	A	213	TYR	0	0.063	0.014	17.079	0.009	0.009	0.000	0.000	0.000
214	A	214	LYS	1	0.804	0.896	10.972	-0.966	-0.966	0.000	0.000	0.000
215	A	215	ALA	0	0.029	0.019	13.319	0.082	0.082	0.000	0.000	0.000
216	A	216	LEU	0	-0.007	-0.018	13.875	0.008	0.008	0.000	0.000	0.000
217	A	217	SER	0	0.013	0.012	9.686	-0.046	-0.046	0.000	0.000	0.000
218	A	218	ASP	-1	-0.868	-0.908	9.279	1.077	1.077	0.000	0.000	0.000
219	A	219	HIS	0	-0.062	-0.034	9.320	-0.038	-0.038	0.000	0.000	0.000
220	A	220	HIS	0	-0.046	-0.015	5.816	-0.211	-0.211	0.000	0.000	0.000
221	A	221	ILE	0	-0.047	-0.011	11.052	-0.091	-0.091	0.000	0.000	0.000
222	A	222	TYR	0	0.001	0.009	14.454	0.007	0.007	0.000	0.000	0.000
223	A	223	LEU	0	0.040	0.010	15.830	-0.002	-0.002	0.000	0.000	0.000
224	A	224	GLU	-1	-0.804	-0.895	17.639	0.019	0.019	0.000	0.000	0.000
225	A	225	GLY	0	-0.024	0.004	20.152	-0.009	-0.009	0.000	0.000	0.000
226	A	226	THR	0	-0.066	-0.045	19.839	0.010	0.010	0.000	0.000	0.000
227	A	227	LEU	0	-0.006	0.000	22.784	-0.005	-0.005	0.000	0.000	0.000
228	A	228	LEU	0	-0.007	0.007	23.688	0.009	0.009	0.000	0.000	0.000
229	A	229	LYS	1	0.832	0.905	26.150	-0.076	-0.076	0.000	0.000	0.000
230	A	230	PRO	0	0.010	0.020	28.413	0.004	0.004	0.000	0.000	0.000
231	A	231	ASN	0	-0.014	-0.041	30.191	-0.014	-0.014	0.000	0.000	0.000
232	A	232	MET	0	-0.028	0.006	32.459	0.004	0.004	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.005	32.303	0.003	0.003	0.000	0.000	0.000
234	A	234	THR	0	-0.002	-0.021	34.977	-0.005	-0.005	0.000	0.000	0.000
235	A	235	PRO	0	-0.053	-0.023	38.177	0.005	0.005	0.000	0.000	0.000
236	A	236	GLY	0	0.022	0.009	40.609	0.000	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.001	-0.023	41.341	-0.003	-0.003	0.000	0.000	0.000
238	A	238	ALA	0	-0.046	-0.013	44.346	-0.003	-0.003	0.000	0.000	0.000
239	A	239	CYS	0	-0.065	0.000	43.526	-0.001	-0.001	0.000	0.000	0.000
240	A	240	THR	0	0.029	0.006	45.665	-0.001	-0.001	0.000	0.000	0.000
241	A	241	GLN	0	-0.036	-0.004	44.450	-0.001	-0.001	0.000	0.000	0.000
242	A	242	LYS	1	0.905	0.981	46.524	-0.049	-0.049	0.000	0.000	0.000
243	A	243	TYR	0	-0.002	-0.042	42.232	0.002	0.002	0.000	0.000	0.000
244	A	244	SER	0	-0.064	-0.061	45.159	-0.002	-0.002	0.000	0.000	0.000
245	A	245	HIS	0	0.024	-0.017	43.204	0.001	0.001	0.000	0.000	0.000
246	A	246	GLU	-1	-0.868	-0.948	41.482	0.048	0.048	0.000	0.000	0.000
247	A	247	GLU	-1	-0.784	-0.858	40.367	0.059	0.059	0.000	0.000	0.000
248	A	248	ILE	0	0.049	0.031	38.518	0.005	0.005	0.000	0.000	0.000
249	A	249	ALA	0	-0.012	0.012	37.015	0.005	0.005	0.000	0.000	0.000
250	A	250	MET	0	-0.008	-0.003	35.682	0.006	0.006	0.000	0.000	0.000
251	A	251	ALA	0	0.032	0.021	34.512	0.006	0.006	0.000	0.000	0.000
252	A	252	THR	0	0.001	-0.018	32.706	0.009	0.009	0.000	0.000	0.000
253	A	253	VAL	0	0.013	-0.002	31.138	0.007	0.007	0.000	0.000	0.000
254	A	254	THR	0	-0.065	-0.039	30.005	0.006	0.006	0.000	0.000	0.000
255	A	255	ALA	0	0.026	0.008	28.621	0.009	0.009	0.000	0.000	0.000
256	A	256	LEU	0	-0.006	0.000	26.531	0.014	0.014	0.000	0.000	0.000
257	A	257	ARG	1	0.909	0.944	25.222	-0.081	-0.081	0.000	0.000	0.000
258	A	258	ARG	1	0.812	0.905	24.625	-0.125	-0.125	0.000	0.000	0.000
259	A	259	THR	0	-0.067	-0.031	21.570	0.018	0.018	0.000	0.000	0.000
260	A	260	VAL	0	0.003	0.017	20.649	0.021	0.021	0.000	0.000	0.000
261	A	261	PRO	0	0.005	0.003	17.296	-0.014	-0.014	0.000	0.000	0.000
262	A	262	PRO	0	-0.001	-0.023	19.749	-0.012	-0.012	0.000	0.000	0.000
263	A	263	ALA	0	-0.007	0.013	18.370	-0.011	-0.011	0.000	0.000	0.000
264	A	264	VAL	0	-0.041	-0.007	20.313	-0.009	-0.009	0.000	0.000	0.000
265	A	265	THR	0	0.041	0.005	22.090	-0.004	-0.004	0.000	0.000	0.000
266	A	266	GLY	0	-0.007	-0.012	25.155	-0.006	-0.006	0.000	0.000	0.000
267	A	267	VAL	0	-0.035	-0.007	26.955	0.008	0.008	0.000	0.000	0.000
268	A	268	THR	0	-0.032	-0.035	29.041	-0.008	-0.008	0.000	0.000	0.000
269	A	269	PHE	0	0.021	0.003	31.941	0.004	0.004	0.000	0.000	0.000
270	A	270	LEU	0	0.028	0.018	32.742	-0.007	-0.007	0.000	0.000	0.000
271	A	271	SER	0	0.007	-0.009	35.629	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.034	0.027	38.016	-0.001	-0.001	0.000	0.000	0.000
273	A	273	GLY	0	-0.041	-0.033	39.307	-0.003	-0.003	0.000	0.000	0.000
274	A	274	GLN	0	0.029	0.024	39.214	-0.004	-0.004	0.000	0.000	0.000
275	A	275	SER	0	-0.019	-0.009	44.000	-0.002	-0.002	0.000	0.000	0.000
276	A	276	GLU	-1	-0.790	-0.886	45.574	0.032	0.032	0.000	0.000	0.000
277	A	277	GLU	-1	-0.731	-0.814	45.831	0.031	0.031	0.000	0.000	0.000
278	A	278	GLU	-1	-0.831	-0.904	44.254	0.049	0.049	0.000	0.000	0.000
279	A	279	ALA	0	0.016	0.012	41.655	0.002	0.002	0.000	0.000	0.000
280	A	280	SER	0	0.012	-0.003	41.499	0.001	0.001	0.000	0.000	0.000
281	A	281	ILE	0	-0.014	-0.007	43.128	0.000	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.032	0.006	40.147	0.000	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.028	0.004	36.463	0.002	0.002	0.000	0.000	0.000
284	A	284	ASN	0	0.025	0.013	38.902	0.000	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.004	0.005	40.921	-0.001	-0.001	0.000	0.000	0.000
286	A	286	ILE	0	-0.014	-0.017	34.654	0.002	0.002	0.000	0.000	0.000
287	A	287	ASN	0	-0.061	-0.040	36.019	0.002	0.002	0.000	0.000	0.000
288	A	288	LYS	1	0.945	0.983	37.637	-0.037	-0.037	0.000	0.000	0.000
289	A	289	CYS	0	-0.040	0.014	35.445	0.000	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.014	0.024	36.905	0.000	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.004	-0.012	32.503	0.003	0.003	0.000	0.000	0.000
292	A	292	LEU	0	0.000	-0.002	28.333	-0.002	-0.002	0.000	0.000	0.000
293	A	293	LYS	1	0.876	0.932	29.732	-0.045	-0.045	0.000	0.000	0.000
294	A	294	PRO	0	-0.041	-0.013	25.425	-0.006	-0.006	0.000	0.000	0.000
295	A	295	TRP	0	0.035	0.028	23.712	-0.008	-0.008	0.000	0.000	0.000
296	A	296	ALA	0	0.014	0.018	27.888	-0.001	-0.001	0.000	0.000	0.000
297	A	297	LEU	0	-0.017	0.002	30.107	0.007	0.007	0.000	0.000	0.000
298	A	298	THR	0	0.023	-0.026	32.760	-0.005	-0.005	0.000	0.000	0.000
299	A	299	PHE	0	0.032	0.031	34.705	0.006	0.006	0.000	0.000	0.000
300	A	300	SER	0	-0.003	-0.001	33.897	-0.002	-0.002	0.000	0.000	0.000
301	A	301	TYR	0	-0.035	-0.027	35.910	0.004	0.004	0.000	0.000	0.000
302	A	302	GLY	0	0.077	0.047	39.360	-0.003	-0.003	0.000	0.000	0.000
303	A	303	ARG	1	0.843	0.886	41.234	-0.049	-0.049	0.000	0.000	0.000
304	A	304	ALA	0	0.001	0.005	42.095	-0.002	-0.002	0.000	0.000	0.000
305	A	305	LEU	0	-0.009	0.000	41.309	-0.001	-0.001	0.000	0.000	0.000
306	A	306	GLN	0	0.004	0.011	42.754	-0.004	-0.004	0.000	0.000	0.000
307	A	307	ALA	0	-0.042	-0.010	47.066	-0.001	-0.001	0.000	0.000	0.000
308	A	308	SER	0	-0.010	-0.051	49.296	-0.001	-0.001	0.000	0.000	0.000
309	A	309	ALA	0	0.005	0.010	49.960	-0.001	-0.001	0.000	0.000	0.000
310	A	310	LEU	0	-0.042	-0.020	49.257	-0.001	-0.001	0.000	0.000	0.000
311	A	311	LYS	1	0.946	0.959	52.004	-0.030	-0.030	0.000	0.000	0.000
312	A	312	ALA	0	0.012	0.020	55.076	-0.001	-0.001	0.000	0.000	0.000
313	A	313	TRP	0	0.015	0.010	52.548	-0.001	-0.001	0.000	0.000	0.000
314	A	314	GLY	0	0.040	0.007	56.117	-0.001	-0.001	0.000	0.000	0.000
315	A	315	GLY	0	-0.001	0.004	56.491	0.000	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.908	0.975	57.591	-0.016	-0.016	0.000	0.000	0.000
317	A	317	LYS	1	0.885	0.951	56.885	-0.012	-0.012	0.000	0.000	0.000
318	A	318	GLU	-1	-0.842	-0.938	60.004	0.013	0.013	0.000	0.000	0.000
319	A	319	ASN	0	-0.050	-0.023	59.252	-0.001	-0.001	0.000	0.000	0.000
320	A	320	LEU	0	-0.018	0.005	54.521	0.001	0.001	0.000	0.000	0.000
321	A	321	LYS	1	0.894	0.932	55.188	-0.011	-0.011	0.000	0.000	0.000
322	A	322	ALA	0	0.043	0.021	56.961	0.000	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.024	0.007	54.053	0.001	0.001	0.000	0.000	0.000
324	A	324	GLN	0	-0.012	-0.016	51.967	0.001	0.001	0.000	0.000	0.000
325	A	325	GLU	-1	-0.805	-0.865	52.059	0.015	0.015	0.000	0.000	0.000
326	A	326	GLU	-1	-0.859	-0.901	52.746	0.022	0.022	0.000	0.000	0.000
327	A	327	TYR	0	0.018	0.007	44.502	0.002	0.002	0.000	0.000	0.000
328	A	328	VAL	0	0.012	-0.003	48.184	0.001	0.001	0.000	0.000	0.000
329	A	329	LYS	1	0.811	0.892	48.976	-0.019	-0.019	0.000	0.000	0.000
330	A	330	ARG	1	0.815	0.887	46.327	-0.030	-0.030	0.000	0.000	0.000
331	A	331	ALA	0	0.003	0.000	44.454	0.002	0.002	0.000	0.000	0.000
332	A	332	LEU	0	0.022	-0.009	44.574	0.001	0.001	0.000	0.000	0.000
333	A	333	ALA	0	-0.006	0.006	46.181	0.000	0.000	0.000	0.000	0.000
334	A	334	ASN	0	0.033	0.010	41.395	0.003	0.003	0.000	0.000	0.000
335	A	335	SER	0	-0.015	-0.011	41.270	0.001	0.001	0.000	0.000	0.000
336	A	336	LEU	0	0.016	0.009	41.847	0.000	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.008	-0.002	41.877	0.001	0.001	0.000	0.000	0.000
338	A	338	CYS	0	-0.064	-0.014	36.983	0.001	0.001	0.000	0.000	0.000
339	A	339	GLN	0	-0.015	-0.003	37.565	-0.002	-0.002	0.000	0.000	0.000
340	A	340	GLY	0	-0.011	0.005	40.039	-0.001	-0.001	0.000	0.000	0.000
341	A	341	LYS	1	0.829	0.902	41.606	-0.022	-0.022	0.000	0.000	0.000
342	A	342	TYR	0	-0.050	-0.054	44.792	-0.002	-0.002	0.000	0.000	0.000
343	A	343	THR	0	-0.018	-0.017	46.533	0.002	0.002	0.000	0.000	0.000
344	A	344	PRO	0	-0.006	0.014	48.889	-0.002	-0.002	0.000	0.000	0.000
345	A	359	SER	0	0.026	0.017	30.362	0.000	0.000	0.000	0.000	0.000
346	A	360	ASN	0	0.020	-0.020	28.722	-0.006	-0.006	0.000	0.000	0.000
347	A	361	HIS	0	0.014	-0.003	26.944	0.009	0.009	0.000	0.000	0.000
348	A	362	ALA	0	-0.033	0.000	25.523	0.002	0.002	0.000	0.000	0.000
349	A	363	TYR	0	-0.028	0.006	21.926	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:PRO)