FMO DATABASE

FMODB ID: R9L58

Calculation Name: 4EGQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EGQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JNE1

Base Structure: X-ray

Registration Date: 2023-06-22

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3654388.617027
FMO2-HF: Nuclear repulsion	3546778.389077
FMO2-HF: Total energy	-107610.22795
FMO2-MP2: Total energy	-107927.860814

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-20.765	-17.581	6.075	-3.33	-5.929	0.021

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.019

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	6	PRO	0	0.075	0.036	3.786	-1.415	0.306	-0.003	-0.725	-0.993	0.002
4	A	7	LYS	1	0.884	0.925	5.602	0.397	0.397	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.838	0.911	2.284	-16.453	-16.642	5.646	-2.166	-3.291	0.021
6	A	9	PHE	0	0.009	0.010	3.029	-0.591	0.221	0.114	-0.241	-0.686	-0.002
7	A	10	GLY	0	0.009	0.012	7.000	0.047	0.047	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.866	0.948	10.424	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.012	-0.016	9.379	0.028	0.028	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.026	0.013	12.772	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.027	-0.020	14.239	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.019	-0.001	16.523	0.029	0.029	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.009	-0.012	19.466	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.043	0.009	22.011	0.017	0.017	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.014	-0.004	25.805	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.854	-0.910	27.413	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.050	-0.025	28.035	0.007	0.007	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.013	-0.008	30.846	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.914	-0.960	28.066	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.808	0.922	27.834	0.119	0.119	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.836	-0.953	27.109	-0.157	-0.157	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.027	-0.009	25.348	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.003	-0.016	22.573	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.015	-0.005	22.623	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.044	-0.025	23.243	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.006	-0.014	20.620	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.071	0.023	18.500	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.822	0.902	18.294	0.319	0.319	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.005	0.013	18.577	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.013	0.008	13.398	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.025	-0.018	13.880	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.055	-0.020	14.811	0.034	0.034	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.068	0.036	12.840	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.002	0.005	8.880	-0.204	-0.204	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.883	0.935	9.994	0.271	0.271	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.860	-0.914	12.038	-0.680	-0.680	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.046	-0.012	6.470	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.002	-0.008	7.364	-0.345	-0.345	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.050	-0.022	6.011	0.122	0.122	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.837	-0.894	9.375	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.019	-0.008	11.669	0.074	0.074	0.000	0.000	0.000	0.000
42	A	45	HIS	0	-0.037	-0.032	13.491	0.008	0.008	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.004	0.003	17.235	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.009	-0.019	19.649	0.026	0.026	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.674	-0.814	21.515	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	49	PRO	0	-0.029	-0.018	23.459	0.013	0.013	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.025	0.034	26.171	0.011	0.011	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.094	-0.060	28.153	0.008	0.008	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.750	0.841	23.457	0.100	0.100	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.033	0.025	27.176	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.042	0.002	22.292	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.016	0.019	23.753	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.051	0.032	24.498	0.008	0.008	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.033	-0.012	18.588	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.858	0.916	20.016	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.900	-0.948	21.837	0.011	0.011	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.841	-0.881	21.814	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.016	-0.005	19.438	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.044	-0.024	15.738	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.041	-0.014	11.616	0.032	0.032	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.776	0.864	8.661	0.067	0.067	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.021	0.006	13.138	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.020	0.004	10.682	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	ASN	0	-0.008	-0.015	13.526	0.035	0.035	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.008	-0.005	16.853	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.027	0.029	18.932	0.015	0.015	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.020	0.024	20.860	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.110	0.072	24.791	0.010	0.010	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.031	-0.030	27.130	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.042	-0.065	25.811	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.019	0.006	23.814	0.002	0.002	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.830	-0.916	22.396	-0.181	-0.181	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.025	0.001	24.044	0.002	0.002	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.046	0.020	24.362	0.010	0.010	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.013	0.001	25.333	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.004	0.006	21.529	0.009	0.009	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.013	-0.001	20.101	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.072	0.030	21.772	0.012	0.012	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.038	-0.017	24.488	0.013	0.013	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.025	-0.014	18.386	0.009	0.009	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.827	-0.896	20.192	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	85	PHE	0	-0.062	-0.018	21.512	0.020	0.020	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.007	-0.001	22.401	0.010	0.010	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.014	0.022	20.015	0.012	0.012	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.067	-0.034	16.286	0.019	0.019	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.920	0.960	10.940	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.019	-0.046	13.774	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.009	0.014	10.702	0.026	0.026	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.046	0.029	13.367	0.020	0.020	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.008	0.005	16.095	0.017	0.017	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.071	0.047	18.817	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.007	-0.005	20.241	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.002	0.006	23.969	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.091	0.044	22.582	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.061	-0.045	21.361	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.005	0.003	23.867	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.060	-0.031	27.135	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.036	0.019	25.723	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.013	0.008	26.716	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.808	-0.866	29.094	-0.060	-0.060	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.848	0.895	31.430	0.118	0.118	0.000	0.000	0.000	0.000
102	A	105	PHE	0	0.004	0.013	33.006	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.893	0.902	33.262	0.052	0.052	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.023	0.011	29.305	0.002	0.002	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.878	0.941	31.387	0.089	0.089	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.021	-0.005	34.197	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.024	0.015	29.823	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	TRP	0	-0.032	-0.015	27.261	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	GLN	0	0.022	0.004	32.267	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.074	-0.031	35.154	0.004	0.004	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.041	-0.046	30.708	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.012	0.007	32.582	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.053	-0.012	28.205	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.013	0.010	31.216	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.019	-0.011	33.080	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.003	-0.011	35.128	0.005	0.005	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.018	0.003	38.636	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	PHE	0	0.003	0.000	37.473	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.795	-0.873	42.541	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.010	-0.001	41.999	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.006	0.016	45.121	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.022	-0.023	46.254	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.831	0.907	49.390	0.031	0.031	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.025	-0.018	52.474	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.840	-0.903	50.145	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.838	-0.911	53.585	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	130	TYR	0	0.015	-0.014	53.454	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.012	0.013	55.837	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.012	0.004	55.405	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.786	0.864	46.855	0.030	0.030	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.021	0.003	52.052	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	GLN	0	-0.009	-0.004	53.838	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.885	-0.934	48.894	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.015	0.001	48.281	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.016	-0.014	49.764	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.047	-0.015	51.904	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.817	0.911	41.884	0.043	0.043	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.043	-0.019	44.480	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	142	GLY	0	-0.010	0.001	47.981	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.018	-0.005	51.457	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	PRO	0	-0.024	-0.028	51.812	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.015	0.003	48.341	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	PHE	0	0.009	-0.011	46.579	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.004	-0.003	47.875	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.830	0.898	42.257	0.064	0.064	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.034	0.021	45.043	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.025	-0.014	41.169	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.052	-0.034	40.296	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	152	GLU	-1	-0.802	-0.858	41.064	-0.061	-0.061	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.030	-0.009	41.587	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.074	-0.076	41.484	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.028	-0.024	43.208	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.025	0.007	46.948	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.011	0.006	48.121	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.018	-0.010	45.794	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.826	-0.908	49.112	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.839	0.924	49.948	0.051	0.051	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.006	-0.001	52.481	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.890	0.932	54.083	0.039	0.039	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.042	-0.044	56.858	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.066	0.023	56.647	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.832	-0.903	57.697	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.016	-0.001	58.631	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.017	0.010	52.077	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.028	0.008	55.685	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.031	0.018	57.501	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ALA	0	-0.002	-0.002	54.696	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.038	-0.015	50.857	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.877	-0.923	53.991	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.817	-0.898	56.377	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.002	-0.003	51.145	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.036	0.027	52.050	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.784	0.889	53.093	0.028	0.028	0.000	0.000	0.000	0.000
174	A	177	HIS	1	0.771	0.887	52.499	0.035	0.035	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.813	-0.922	47.922	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.907	0.946	47.196	0.028	0.028	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.019	-0.017	43.160	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.006	0.005	45.960	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.016	0.012	40.738	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.002	-0.004	44.957	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.818	-0.896	41.767	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.946	0.974	44.232	0.052	0.052	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.003	0.002	44.978	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.054	-0.027	41.023	0.002	0.002	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.882	-0.930	43.671	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.002	-0.014	40.371	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	GLY	0	-0.037	-0.015	39.624	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	GLY	0	-0.039	-0.021	36.202	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.913	-0.957	32.578	-0.126	-0.126	0.000	0.000	0.000	0.000
190	A	193	TYR	0	-0.011	-0.018	29.037	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.027	-0.040	25.223	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.035	0.018	22.519	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	196	CYS	0	-0.039	-0.011	18.699	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.014	0.016	16.412	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.014	-0.010	12.722	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.048	0.033	9.836	-0.099	-0.099	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.853	-0.903	9.012	-0.831	-0.831	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.028	-0.001	10.018	0.023	0.023	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.870	-0.930	13.012	-0.246	-0.246	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.030	-0.008	14.880	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	204	PRO	0	-0.015	0.008	17.796	0.037	0.037	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.038	-0.016	21.564	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.049	-0.031	22.668	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.940	0.990	26.426	0.144	0.144	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.025	-0.022	29.119	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.030	-0.025	31.984	0.008	0.008	0.000	0.000	0.000	0.000
207	A	210	PRO	0	0.034	0.028	35.330	0.000	0.000	0.000	0.000	0.000	0.000
208	A	228	TYR	0	0.008	-0.003	28.879	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	229	LEU	0	0.000	0.002	28.967	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	230	ILE	0	0.049	0.032	23.104	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	231	PRO	0	0.032	0.010	26.801	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	232	CYS	0	-0.061	-0.018	27.269	0.015	0.015	0.000	0.000	0.000	0.000
213	A	233	GLY	0	-0.004	-0.007	29.219	0.010	0.010	0.000	0.000	0.000	0.000
214	A	234	LEU	0	-0.023	-0.007	29.500	0.010	0.010	0.000	0.000	0.000	0.000
215	A	235	ASP	-1	-0.807	-0.904	30.713	-0.125	-0.125	0.000	0.000	0.000	0.000
216	A	236	ALA	0	0.040	0.002	26.638	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	237	ALA	0	-0.024	0.001	27.024	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.923	0.942	28.714	0.098	0.098	0.000	0.000	0.000	0.000
219	A	239	GLU	-1	-0.739	-0.855	23.657	-0.233	-0.233	0.000	0.000	0.000	0.000
220	A	240	ALA	0	-0.001	-0.009	24.034	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	241	GLU	-1	-1.014	-1.010	24.775	-0.097	-0.097	0.000	0.000	0.000	0.000
222	A	242	PHE	0	0.038	-0.004	26.888	0.002	0.002	0.000	0.000	0.000	0.000
223	A	243	LYS	1	0.806	0.881	20.640	0.275	0.275	0.000	0.000	0.000	0.000
224	A	244	ARG	1	0.921	0.978	22.458	0.116	0.116	0.000	0.000	0.000	0.000
225	A	245	ILE	0	-0.036	-0.021	23.931	0.010	0.010	0.000	0.000	0.000	0.000
226	A	246	ALA	0	0.014	0.006	23.117	0.005	0.005	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.818	0.908	14.941	0.322	0.322	0.000	0.000	0.000	0.000
228	A	248	ARG	1	0.984	1.000	21.704	0.085	0.085	0.000	0.000	0.000	0.000
229	A	249	ALA	0	0.003	-0.001	24.575	0.011	0.011	0.000	0.000	0.000	0.000
230	A	250	PHE	0	-0.005	-0.003	19.241	0.002	0.002	0.000	0.000	0.000	0.000
231	A	251	ASP	-1	-0.883	-0.942	20.544	-0.101	-0.101	0.000	0.000	0.000	0.000
232	A	252	VAL	0	-0.070	-0.039	22.744	0.013	0.013	0.000	0.000	0.000	0.000
233	A	253	LEU	0	-0.041	-0.011	24.783	0.009	0.009	0.000	0.000	0.000	0.000
234	A	254	GLY	0	-0.011	-0.006	22.558	0.004	0.004	0.000	0.000	0.000	0.000
235	A	255	CYS	0	-0.087	-0.030	20.616	0.002	0.002	0.000	0.000	0.000	0.000
236	A	256	THR	0	-0.001	-0.012	14.112	0.016	0.016	0.000	0.000	0.000	0.000
237	A	257	ASP	-1	-0.806	-0.898	13.997	-0.313	-0.313	0.000	0.000	0.000	0.000
238	A	258	TRP	0	-0.034	-0.058	13.383	-0.091	-0.091	0.000	0.000	0.000	0.000
239	A	259	GLY	0	0.019	0.004	15.396	0.036	0.036	0.000	0.000	0.000	0.000
240	A	260	ARG	1	0.784	0.862	18.873	0.182	0.182	0.000	0.000	0.000	0.000
241	A	261	ALA	0	0.051	0.031	22.064	0.018	0.018	0.000	0.000	0.000	0.000
242	A	262	ASP	-1	-0.757	-0.814	24.882	-0.190	-0.190	0.000	0.000	0.000	0.000
243	A	263	PHE	0	-0.009	-0.016	26.737	0.011	0.011	0.000	0.000	0.000	0.000
244	A	264	MET	0	0.017	0.019	31.127	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.013	-0.004	32.846	0.000	0.000	0.000	0.000	0.000	0.000
246	A	266	ASP	-1	-0.736	-0.818	36.324	-0.074	-0.074	0.000	0.000	0.000	0.000
247	A	267	ALA	0	0.007	-0.019	39.796	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.037	-0.006	41.480	0.001	0.001	0.000	0.000	0.000	0.000
249	A	269	GLY	0	-0.011	0.000	37.411	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	270	ASN	0	-0.056	-0.044	35.882	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	271	PRO	0	-0.008	0.001	31.775	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	272	TYR	0	-0.061	-0.060	33.818	0.008	0.008	0.000	0.000	0.000	0.000
253	A	273	PHE	0	0.012	-0.005	26.504	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	274	LEU	0	-0.022	-0.005	31.037	0.010	0.010	0.000	0.000	0.000	0.000
255	A	275	GLU	-1	-0.852	-0.923	29.029	-0.117	-0.117	0.000	0.000	0.000	0.000
256	A	276	VAL	0	0.028	0.026	24.156	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	277	ASN	0	0.016	0.008	22.993	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	278	THR	0	0.052	0.013	20.333	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	279	ALA	0	-0.004	0.007	19.259	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	280	PRO	0	-0.002	0.022	18.534	0.007	0.007	0.000	0.000	0.000	0.000
261	A	281	GLY	0	0.005	0.005	19.779	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	282	MET	0	0.003	-0.012	14.410	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	283	THR	0	0.035	0.038	19.290	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	284	ASP	-1	-0.842	-0.929	21.232	-0.392	-0.392	0.000	0.000	0.000	0.000
265	A	285	HIS	0	0.016	0.015	22.282	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	286	SER	0	-0.047	-0.026	21.476	0.024	0.024	0.000	0.000	0.000	0.000
267	A	287	LEU	0	0.000	-0.010	22.009	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	288	PRO	0	0.082	0.040	17.420	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	289	PRO	0	0.024	0.008	17.404	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.810	0.924	18.435	0.233	0.233	0.000	0.000	0.000	0.000
271	A	291	ALA	0	0.025	0.000	19.129	0.002	0.002	0.000	0.000	0.000	0.000
272	A	292	ALA	0	0.008	0.003	14.986	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	293	ARG	1	0.855	0.925	16.740	0.401	0.401	0.000	0.000	0.000	0.000
274	A	294	ALA	0	-0.051	-0.018	18.731	0.012	0.012	0.000	0.000	0.000	0.000
275	A	295	VAL	0	-0.023	-0.010	16.140	0.030	0.030	0.000	0.000	0.000	0.000
276	A	296	GLY	0	-0.021	-0.004	16.564	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	297	ILE	0	-0.020	0.013	11.471	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	298	GLY	0	0.021	0.009	12.392	0.071	0.071	0.000	0.000	0.000	0.000
279	A	299	TYR	0	-0.022	-0.050	12.494	-0.110	-0.110	0.000	0.000	0.000	0.000
280	A	300	SER	0	-0.008	-0.025	9.973	-0.088	-0.088	0.000	0.000	0.000	0.000
281	A	301	GLU	-1	-0.901	-0.954	7.346	-1.508	-1.508	0.000	0.000	0.000	0.000
282	A	302	LEU	0	0.029	0.013	8.239	-0.125	-0.125	0.000	0.000	0.000	0.000
283	A	303	VAL	0	0.006	0.009	9.854	0.023	0.023	0.000	0.000	0.000	0.000
284	A	304	VAL	0	0.026	0.014	3.968	-0.207	0.017	0.002	-0.032	-0.194	0.000
285	A	305	LYS	1	0.825	0.898	5.367	1.207	1.207	0.000	0.000	0.000	0.000
286	A	306	VAL	0	0.024	0.033	6.963	0.182	0.182	0.000	0.000	0.000	0.000
287	A	307	LEU	0	0.011	0.001	6.543	0.164	0.164	0.000	0.000	0.000	0.000
288	A	308	SER	0	-0.077	-0.041	3.967	0.087	0.269	0.001	-0.049	-0.134	0.000
289	A	309	LEU	0	0.025	0.019	5.123	0.300	0.329	-0.001	0.000	-0.027	0.000
290	A	310	THR	0	-0.049	-0.022	7.894	0.144	0.144	0.000	0.000	0.000	0.000
291	A	311	LEU	0	-0.052	-0.011	2.696	-0.300	0.105	0.316	-0.117	-0.604	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)