FMO DATABASE

FMODB ID: 85VYY

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	OptAll
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	-5438104.125724
FMO2-HF: Nuclear repulsion	5304962.281956
FMO2-HF: Total energy	-133141.843768
FMO2-MP2: Total energy	-133530.925927

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.
-0.18	1.522	-0.013	-0.79	-0.899	0.002

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 : 0.034 / q_NPA : 0.010

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	-0.001	-0.002	3.875	-0.448	1.254	-0.013	-0.790	-0.899	0.002
4	A	4	HIS	0	0.030	0.007	6.289	0.291	0.291	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.044	-0.015	9.054	0.152	0.152	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.052	0.025	11.651	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.033	-0.003	13.755	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.005	-0.023	16.228	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	-0.010	18.654	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.834	-0.894	20.388	-0.164	-0.164	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.066	0.037	19.649	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.870	0.955	14.800	0.192	0.192	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.882	0.913	20.828	0.090	0.090	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.862	-0.924	24.274	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.007	-0.007	20.812	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.014	-0.012	23.004	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.859	-0.896	24.781	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.051	-0.025	27.540	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.002	-0.005	25.765	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.017	-0.029	25.336	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.829	0.907	29.711	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.061	-0.014	29.810	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.020	-0.020	29.542	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.016	0.029	32.852	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.006	-0.018	34.483	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.030	0.019	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.872	0.956	36.160	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.088	0.060	36.012	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.067	-0.020	32.332	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.021	0.018	36.980	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.037	-0.031	37.050	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.054	0.009	38.444	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.748	-0.850	36.120	0.028	0.028	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.861	-0.914	38.383	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.050	0.022	39.283	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.037	-0.001	40.943	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.032	0.019	43.569	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.029	-0.014	42.002	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.013	-0.008	44.139	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.043	0.038	46.111	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.899	0.951	46.692	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.886	0.958	44.732	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.056	0.045	49.346	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.057	0.023	51.734	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.129	-0.073	51.905	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.042	-0.018	53.644	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.011	0.015	56.147	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.043	-0.016	55.057	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.843	-0.927	55.248	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.000	-0.004	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.058	0.025	52.184	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.874	-0.936	48.381	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.751	-0.844	50.482	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.004	-0.012	52.638	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.780	0.874	46.631	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.776	0.853	47.992	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.021	0.000	49.037	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.007	-0.021	46.719	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.866	0.905	42.427	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.010	-0.005	46.971	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.033	0.018	49.220	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.002	-0.002	45.321	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.035	-0.023	42.625	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.067	-0.059	46.440	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.020	0.024	48.737	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.753	-0.837	49.554	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.813	-0.922	48.894	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.758	0.823	48.525	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.004	0.003	45.607	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.042	0.021	44.223	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.023	-0.017	42.844	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.020	0.006	41.658	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.010	0.005	39.967	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.013	0.016	36.409	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.005	-0.013	35.208	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.017	-0.012	36.189	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.046	0.004	31.985	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.024	0.010	36.127	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.025	-0.001	36.311	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.096	0.048	36.195	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.797	-0.873	38.132	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.017	-0.032	41.248	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.029	-0.002	35.749	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.042	-0.047	36.967	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.058	-0.016	42.621	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.882	0.932	45.356	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.033	0.023	48.146	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.775	-0.878	50.407	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.839	-0.888	51.307	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.023	0.018	51.870	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.860	0.907	47.286	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.018	0.002	43.547	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.036	0.013	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.036	0.014	38.825	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.027	0.007	40.634	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.035	-0.003	43.036	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.009	0.010	38.807	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.863	0.946	35.381	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.083	-0.048	40.804	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.777	0.893	43.818	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.010	0.009	41.297	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.004	0.014	38.751	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.021	-0.010	32.434	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.027	0.023	35.397	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.067	0.033	32.824	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.022	-0.014	31.160	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.804	0.896	31.397	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.001	-0.006	27.175	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.829	-0.897	29.133	0.042	0.042	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.766	0.879	30.122	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.003	0.013	32.761	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.012	-0.011	31.419	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.008	0.000	30.207	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.004	0.000	31.649	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.006	27.181	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.017	0.013	30.995	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.026	0.016	31.417	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.028	-0.014	30.228	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.033	0.019	33.110	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.013	0.005	36.044	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.770	-0.861	31.023	0.118	0.118	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.015	-0.004	31.321	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.007	-0.003	25.339	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.017	-0.027	27.118	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.016	0.000	26.988	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.041	-0.016	28.204	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.021	0.005	21.607	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.807	-0.883	25.201	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.061	0.031	26.853	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.070	-0.032	23.667	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.027	0.009	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.813	-0.911	25.120	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.811	0.910	28.528	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.052	-0.019	26.196	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.066	0.034	27.630	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.093	-0.051	29.066	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.023	-0.031	30.464	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.819	0.916	28.777	0.048	0.048	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.849	0.930	31.610	0.038	0.038	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.837	-0.884	34.546	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.005	0.004	35.150	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.056	-0.034	32.561	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.825	-0.927	30.324	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.020	-0.008	28.292	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.011	0.003	27.037	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.811	0.893	28.507	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.041	0.003	25.549	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.824	0.901	27.616	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.017	0.028	25.945	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.045	-0.027	28.360	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.017	0.002	26.393	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.890	0.923	31.037	-0.086	-0.086	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.034	0.018	33.758	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.028	0.016	35.207	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.931	-0.954	36.300	0.090	0.090	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.009	-0.005	34.594	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.072	-0.019	32.179	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.017	-0.019	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.001	-0.042	29.005	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.010	-0.006	24.273	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.019	0.017	23.832	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.048	0.025	24.453	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.019	-0.008	22.540	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.004	0.003	18.920	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.791	-0.883	20.284	0.152	0.152	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.018	-0.047	22.199	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.006	0.012	19.225	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.034	-0.025	17.304	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.003	0.001	18.677	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.018	-0.013	21.427	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.010	0.016	15.918	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.907	0.949	15.805	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.003	-0.037	18.762	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.024	0.010	18.894	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.004	0.001	15.368	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.011	-0.008	17.679	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.037	-0.014	20.658	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.006	-0.013	17.946	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.069	-0.039	16.916	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.050	-0.032	20.519	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.045	0.033	23.571	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.075	-0.022	24.713	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.022	0.002	24.221	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.002	21.290	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.006	0.001	24.319	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.015	0.014	21.459	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.754	-0.875	24.687	0.050	0.050	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.018	0.011	24.994	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.815	-0.899	27.126	0.060	0.060	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.005	0.010	28.741	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.020	-0.011	32.087	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.005	0.001	35.756	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.913	-0.969	38.452	0.054	0.054	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.039	0.015	39.440	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.892	-0.943	41.569	0.062	0.062	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.014	0.020	38.118	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.755	-0.897	39.167	0.076	0.076	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.013	0.010	37.724	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.939	0.966	35.985	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.887	0.943	33.529	-0.095	-0.095	0.000	0.000	0.000	0.000
201	A	201	CYS	0	0.035	0.029	33.880	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.049	-0.021	30.943	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.007	-0.002	29.225	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.019	0.000	28.872	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.017	-0.015	28.085	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.823	-0.886	25.985	0.147	0.147	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.847	0.929	24.064	-0.154	-0.154	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.021	0.017	23.154	0.020	0.020	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.014	0.005	22.826	0.011	0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.011	0.007	20.128	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	0.004	18.611	0.037	0.037	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.002	-0.007	18.116	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.061	0.010	17.377	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.787	0.890	10.912	-0.845	-0.845	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.042	0.022	13.345	0.055	0.055	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.009	-0.022	14.021	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.003	0.004	10.104	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.851	-0.900	9.351	0.849	0.849	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.050	-0.028	9.733	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	220	HIS	0	-0.048	-0.020	5.834	-0.171	-0.171	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.039	0.000	11.220	-0.066	-0.066	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.005	0.013	14.973	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.036	0.015	16.035	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.772	-0.891	17.238	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.003	0.005	20.424	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.081	-0.046	20.086	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.003	0.005	23.031	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.017	0.006	23.728	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.822	0.910	26.408	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.036	0.033	28.779	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.023	-0.042	30.376	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.037	0.009	32.862	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.026	-0.005	32.386	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.003	-0.035	35.206	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.005	-0.010	38.426	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.001	0.018	40.676	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.012	-0.026	41.521	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.025	-0.002	44.324	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	CYS	0	-0.086	-0.021	43.771	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.006	-0.002	45.923	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.020	0.006	44.368	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.872	0.931	46.252	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.023	-0.045	42.300	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.020	-0.039	45.156	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.011	-0.016	43.157	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.808	-0.915	41.437	0.039	0.039	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.786	-0.836	40.446	0.051	0.051	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.036	0.020	38.727	0.005	0.005	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.012	0.011	37.178	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.003	0.001	35.789	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.034	0.028	34.634	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.003	-0.013	32.865	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.009	-0.005	31.265	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.054	-0.034	30.185	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.004	-0.008	28.677	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.007	0.018	26.626	0.013	0.013	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.903	0.945	25.340	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.815	0.904	24.721	-0.117	-0.117	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.067	-0.039	21.763	0.017	0.017	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.018	0.025	20.949	0.016	0.016	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.020	0.019	17.527	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.004	-0.014	19.676	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.002	0.007	18.160	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.039	-0.007	20.141	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	THR	0	0.036	0.013	22.240	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.008	-0.002	25.312	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.042	-0.013	26.993	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.020	-0.023	29.232	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.037	0.011	32.101	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.007	0.003	32.396	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.002	-0.006	35.592	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.042	0.026	37.823	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.033	-0.018	39.100	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	GLN	0	0.038	0.026	39.173	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.016	-0.023	43.946	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.785	-0.892	45.779	0.022	0.022	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.740	-0.807	46.205	0.021	0.021	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.813	-0.884	44.480	0.038	0.038	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.007	0.009	41.898	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.027	0.008	41.637	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	-0.009	43.085	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.028	0.003	40.253	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.001	0.013	36.445	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ASN	0	0.017	0.016	38.905	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.011	-0.004	40.952	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.010	-0.021	34.667	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.064	-0.037	36.059	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.907	0.947	37.556	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	289	CYS	0	-0.045	0.014	35.687	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.011	0.021	36.848	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.013	-0.023	32.575	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.009	0.002	28.358	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.875	0.944	29.826	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.042	-0.016	25.448	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	TRP	0	0.019	0.005	23.948	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.027	0.025	28.019	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.028	-0.006	30.168	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	THR	0	0.014	-0.039	32.890	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.028	0.024	34.701	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.003	-0.007	33.930	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.037	-0.030	35.935	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.084	0.052	39.204	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.811	0.858	41.294	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.008	0.005	42.045	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.031	-0.005	41.345	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	0	0.002	0.011	42.781	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.041	-0.004	47.131	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.017	-0.050	49.307	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.008	0.009	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.025	-0.011	49.317	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.953	0.963	52.045	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.010	0.020	55.007	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	TRP	0	0.010	0.004	52.644	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.036	0.010	56.251	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.009	0.008	56.407	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.853	0.936	57.516	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.843	0.914	56.572	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.813	-0.908	59.707	0.006	0.006	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.039	-0.023	59.054	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.027	0.000	54.467	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.854	0.907	55.020	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.041	0.014	56.532	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.021	0.002	53.859	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	GLN	0	-0.014	-0.012	51.929	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.785	-0.854	52.082	0.006	0.006	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.846	-0.895	52.556	0.013	0.013	0.000	0.000	0.000	0.000
327	A	327	TYR	0	0.030	0.015	44.348	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.014	0.006	48.087	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.810	0.891	49.113	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.799	0.876	46.499	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.002	-0.005	44.554	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	LEU	0	0.019	-0.004	44.605	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.005	0.008	46.074	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ASN	0	0.037	0.014	41.496	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.035	-0.024	41.262	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.027	0.010	41.968	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.006	0.000	41.644	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	CYS	0	-0.081	-0.015	36.933	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.025	-0.011	37.573	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.026	-0.003	39.843	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.844	0.917	41.501	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.014	-0.032	44.691	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.038	-0.039	46.544	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.020	0.021	49.187	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	359	SER	0	0.036	0.019	30.702	0.001	0.001	0.000	0.000	0.000	0.000
346	A	360	ASN	0	0.015	-0.025	28.732	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	361	HIS	0	0.024	0.003	27.023	0.009	0.009	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.041	0.002	25.724	0.003	0.003	0.000	0.000	0.000	0.000
349	A	363	TYR	0	-0.033	0.001	22.090	0.000	0.000	0.000	0.000	0.000	0.000

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