FMO DATABASE

FMODB ID: 5J2VZ

Calculation Name: 3CL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CL6

Chain ID: A

ChEMBL ID:

UniProt ID: Q3KFK7

Base Structure: X-ray

Registration Date: 2023-09-21

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4785855.082727
FMO2-HF: Nuclear repulsion	4662774.983672
FMO2-HF: Total energy	-123080.099055
FMO2-MP2: Total energy	-123437.605569

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-1.124	2.182	0.218	-1.531	-1.993	0.001

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.009

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	5	TYR	0	-0.021	-0.015	2.672	-0.196	2.927	0.212	-1.484	-1.850	0.001
4	A	6	PRO	0	0.013	0.018	3.915	0.090	0.273	0.006	-0.047	-0.143	0.000
5	A	7	ARG	1	0.872	0.923	7.466	0.757	0.757	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.729	-0.860	8.824	-0.848	-0.848	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.111	-0.066	8.793	0.114	0.114	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.069	-0.025	12.069	0.071	0.071	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.083	0.046	14.936	0.071	0.071	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.052	-0.066	17.086	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.005	0.006	18.843	0.016	0.016	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.068	-0.054	19.653	0.019	0.019	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.058	-0.004	22.691	0.037	0.037	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.046	0.029	24.531	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.014	0.008	24.741	0.018	0.018	0.000	0.000	0.000	0.000
16	A	18	HIS	0	0.070	0.022	27.733	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.035	0.038	30.637	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	HIS	1	0.844	0.921	31.993	0.162	0.162	0.000	0.000	0.000	0.000
19	A	21	TRP	0	0.016	0.011	30.859	0.002	0.002	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.044	0.013	36.870	0.007	0.007	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.005	-0.005	40.353	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.898	0.949	40.615	0.095	0.095	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.011	0.013	38.540	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.873	0.931	37.444	0.082	0.082	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.002	0.007	34.199	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.001	0.011	33.677	0.006	0.006	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.021	-0.009	34.327	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.021	0.021	33.019	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.046	0.008	34.498	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.015	0.006	32.451	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.050	-0.019	35.723	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.042	-0.034	33.150	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.017	-0.028	36.384	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.675	-0.845	33.925	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.832	-0.903	37.829	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.002	0.004	41.323	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.040	0.013	38.500	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.797	-0.887	36.515	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.794	0.870	32.841	0.039	0.039	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.003	-0.037	37.360	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.069	0.058	40.621	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.069	-0.035	42.279	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.129	-0.080	39.872	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.019	0.023	39.729	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.758	-0.835	36.073	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.862	0.900	32.129	0.020	0.020	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.829	-0.888	33.823	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.001	0.011	38.658	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.718	-0.823	34.696	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.034	-0.042	35.985	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	PHE	0	0.001	0.003	29.903	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.009	0.012	32.627	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.046	0.020	36.267	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.711	-0.835	39.916	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.057	-0.003	41.920	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.047	0.018	38.414	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.073	-0.039	37.740	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.026	0.002	39.036	0.003	0.003	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.005	-0.011	34.622	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	PRO	0	-0.009	0.002	34.116	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.009	0.002	37.460	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.030	-0.003	35.849	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.014	-0.009	39.646	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.888	-0.939	42.265	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.835	0.876	43.226	0.021	0.021	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.027	0.014	41.903	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.024	0.004	44.908	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.002	-0.005	46.380	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.015	0.006	40.193	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.747	-0.829	43.620	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.003	0.011	45.208	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.047	-0.032	43.800	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	TYR	0	0.005	-0.022	37.305	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.829	-0.906	43.434	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.021	-0.002	46.724	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.048	0.017	43.974	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.015	0.018	45.019	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.871	0.916	46.384	0.032	0.032	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.056	-0.029	48.915	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.051	-0.013	46.139	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.081	0.021	44.149	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	TRP	0	-0.001	0.004	45.898	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.861	0.930	48.487	0.042	0.042	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.046	0.023	42.421	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.028	0.010	44.176	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.832	0.920	46.999	0.045	0.045	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.013	0.017	45.802	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.046	0.008	40.928	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.973	0.989	46.312	0.054	0.054	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.058	-0.028	49.330	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.002	0.004	47.710	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.946	-0.965	48.303	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.034	-0.004	42.162	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.012	0.006	40.859	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.007	-0.014	39.359	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.024	-0.026	33.781	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.021	-0.026	36.497	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	PHE	0	0.040	0.022	29.913	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.017	0.003	34.802	0.006	0.006	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.031	-0.002	34.158	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.020	0.022	36.002	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	MET	0	0.014	0.019	37.875	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.041	-0.014	39.201	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.002	-0.007	40.362	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.024	0.004	42.139	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.836	0.928	42.509	0.049	0.049	0.000	0.000	0.000	0.000
107	A	109	HIS	0	-0.057	-0.020	45.419	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.103	0.051	46.198	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.810	-0.891	47.253	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.044	-0.019	45.015	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.041	0.022	41.820	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.880	0.913	45.080	0.049	0.049	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.047	-0.021	48.093	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.065	-0.023	42.549	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.056	0.029	43.640	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.032	-0.014	45.632	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.106	-0.047	46.785	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.028	0.026	45.590	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	HIS	0	-0.016	-0.001	41.480	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.711	-0.810	34.549	-0.128	-0.128	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.017	-0.005	38.247	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	CYS	0	-0.050	-0.023	31.963	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.008	-0.004	31.475	0.010	0.010	0.000	0.000	0.000	0.000
124	A	126	HIS	1	0.768	0.860	30.402	0.096	0.096	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.073	0.044	31.180	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.025	-0.012	31.778	0.006	0.006	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.782	0.835	33.276	0.060	0.060	0.000	0.000	0.000	0.000
128	A	130	TRP	0	0.030	0.009	32.327	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.014	-0.019	30.420	0.008	0.008	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.897	-0.959	25.808	-0.076	-0.076	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.004	-0.031	25.287	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	GLN	0	-0.053	-0.017	19.515	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	TYR	0	-0.035	-0.029	21.743	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	MET	0	-0.069	-0.001	24.123	0.007	0.007	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.811	-0.892	23.830	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.709	-0.857	20.987	-0.203	-0.203	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.032	-0.005	24.399	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	140	GLN	0	0.024	-0.008	27.954	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.802	-0.880	23.378	-0.157	-0.157	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.750	0.846	23.698	0.159	0.159	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.955	-0.975	28.391	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.051	0.019	30.427	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.032	-0.001	25.362	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.014	-0.001	30.687	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.871	-0.940	33.332	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.038	-0.027	33.007	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.008	-0.002	31.117	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.934	0.995	35.388	0.083	0.083	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.021	0.012	38.699	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.032	-0.016	35.547	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.018	-0.016	38.492	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-1.006	-0.996	40.755	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.062	-0.023	42.517	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.085	-0.068	41.514	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.010	0.008	44.076	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.970	-0.987	40.458	-0.097	-0.097	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.769	0.867	31.502	0.142	0.142	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.009	0.006	33.741	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.034	0.002	33.285	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.027	0.010	29.861	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	163	TRP	0	0.010	0.000	26.192	0.017	0.017	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.003	-0.007	25.839	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.052	0.032	25.369	0.013	0.013	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.027	-0.014	25.764	0.015	0.015	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.742	0.875	24.638	0.065	0.065	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.029	0.008	21.026	0.012	0.012	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.067	0.038	20.746	0.019	0.019	0.000	0.000	0.000	0.000
168	A	170	PRO	0	-0.051	-0.021	16.373	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.017	-0.018	17.017	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.005	-0.020	19.648	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.809	0.850	17.585	0.358	0.358	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.770	0.864	17.533	0.260	0.260	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.005	0.000	19.784	0.003	0.003	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.016	-0.016	23.486	0.008	0.008	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.045	-0.015	18.461	0.006	0.006	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.771	-0.830	23.030	-0.212	-0.212	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.792	-0.868	24.453	-0.142	-0.142	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.013	0.000	27.037	0.009	0.009	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.038	-0.015	28.322	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.055	-0.029	28.018	0.013	0.013	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.027	-0.020	29.311	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	184	TYR	0	-0.021	-0.046	26.692	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.770	-0.850	22.723	-0.260	-0.260	0.000	0.000	0.000	0.000
184	A	186	CYS	0	-0.026	0.035	25.216	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.804	-0.882	22.007	-0.162	-0.162	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.057	-0.051	19.382	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.032	-0.027	20.385	0.026	0.026	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.780	-0.860	18.076	-0.314	-0.314	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.804	-0.891	19.920	-0.289	-0.289	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.886	-0.934	22.391	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.097	-0.061	24.960	0.020	0.020	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.008	-0.011	24.484	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.036	-0.014	18.062	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.032	-0.026	22.186	0.013	0.013	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.739	-0.856	16.416	-0.555	-0.555	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.012	-0.004	14.739	0.014	0.014	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.066	-0.039	12.474	-0.176	-0.176	0.000	0.000	0.000	0.000
198	A	200	ASN	0	0.043	0.005	15.639	0.040	0.040	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.006	0.002	17.591	0.008	0.008	0.000	0.000	0.000	0.000
200	A	202	THR	0	-0.030	-0.025	19.225	0.022	0.022	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.014	0.008	21.709	0.028	0.028	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.909	0.940	22.931	0.209	0.209	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.036	-0.007	24.478	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	206	HIS	0	-0.003	-0.018	22.579	0.029	0.029	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.048	-0.015	23.395	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.041	0.028	19.999	0.017	0.017	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.002	-0.022	23.452	0.006	0.006	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.041	0.045	22.492	0.017	0.017	0.000	0.000	0.000	0.000
209	A	211	TYR	0	0.018	0.003	24.720	0.023	0.023	0.000	0.000	0.000	0.000
210	A	212	THR	0	0.015	-0.010	25.961	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.009	0.000	24.376	0.006	0.006	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.804	-0.869	28.241	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	215	THR	0	0.042	0.038	30.361	0.007	0.007	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.026	-0.038	30.166	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.718	-0.861	33.347	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	218	MET	0	-0.024	0.005	29.248	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.878	0.924	29.011	0.076	0.076	0.000	0.000	0.000	0.000
218	A	220	PHE	0	-0.059	-0.016	34.664	0.004	0.004	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.107	-0.057	36.372	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.028	-0.001	29.911	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.024	0.005	32.522	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	GLN	0	0.025	0.037	30.863	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.026	0.007	33.123	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.036	-0.006	34.766	0.003	0.003	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.014	-0.015	38.893	0.003	0.003	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.796	0.869	42.210	0.039	0.039	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.035	0.002	42.670	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.796	-0.884	42.757	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.757	-0.862	39.634	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	232	PHE	0	-0.006	0.006	35.471	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.047	-0.017	38.873	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.798	-0.925	40.487	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.057	-0.044	30.333	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.033	-0.020	35.494	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.781	0.891	37.150	0.057	0.057	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.836	-0.909	36.079	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.022	-0.007	32.886	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.014	-0.021	34.070	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.782	-0.871	36.602	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.003	0.002	31.878	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.031	0.015	29.719	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	TYR	0	-0.046	-0.039	33.525	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.030	-0.006	36.427	0.002	0.002	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.816	-0.903	30.175	-0.136	-0.136	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.000	-0.001	34.319	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.089	-0.043	35.875	0.002	0.002	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.989	-0.987	34.708	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	250	ALA	0	-0.037	-0.030	30.388	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	251	PRO	0	-0.029	-0.008	31.725	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.910	0.959	27.679	0.147	0.147	0.000	0.000	0.000	0.000
251	A	253	MET	0	-0.058	-0.026	29.004	0.006	0.006	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.057	0.032	30.561	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	SER	0	0.001	0.005	28.885	0.004	0.004	0.000	0.000	0.000	0.000
254	A	256	ILE	0	-0.006	0.006	31.751	0.004	0.004	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.001	0.009	33.211	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.013	-0.008	34.070	0.008	0.008	0.000	0.000	0.000	0.000
257	A	259	HIS	1	0.842	0.906	33.410	0.074	0.074	0.000	0.000	0.000	0.000
258	A	260	CYS	0	-0.014	0.008	38.666	0.004	0.004	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.777	0.848	36.046	0.061	0.061	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.068	-0.009	37.481	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.021	0.006	40.636	0.004	0.004	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.031	0.029	42.490	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	ARG	1	0.829	0.901	45.188	0.039	0.039	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.027	0.006	46.968	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	ALA	0	-0.022	-0.017	48.222	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.822	0.911	42.126	0.042	0.042	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.023	0.010	44.629	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	270	ALA	0	0.027	0.012	46.193	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.016	0.004	43.191	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	LEU	0	0.021	0.013	40.822	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.077	-0.044	43.442	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	274	ARG	1	0.882	0.942	46.012	0.044	0.044	0.000	0.000	0.000	0.000
273	A	275	PHE	0	0.016	0.010	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	276	ILE	0	-0.012	0.000	43.168	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.858	-0.932	44.555	-0.050	-0.050	0.000	0.000	0.000	0.000
276	A	278	TYR	0	-0.075	-0.070	41.583	0.002	0.002	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.002	0.006	41.600	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	280	LYS	1	0.832	0.902	43.285	0.068	0.068	0.000	0.000	0.000	0.000
279	A	281	SER	0	-0.091	-0.031	46.446	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	HIS	1	0.834	0.931	43.103	0.069	0.069	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.867	-0.929	45.165	-0.067	-0.067	0.000	0.000	0.000	0.000
282	A	284	GLN	0	-0.049	-0.028	41.539	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.061	0.032	39.835	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	286	TRP	0	-0.029	-0.006	34.949	0.002	0.002	0.000	0.000	0.000	0.000
285	A	287	PHE	0	0.051	0.008	38.336	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.040	-0.019	35.771	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.832	0.889	36.868	0.099	0.099	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.815	0.853	28.128	0.149	0.149	0.000	0.000	0.000	0.000
289	A	291	VAL	0	0.019	0.009	32.518	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.816	-0.888	34.370	-0.115	-0.115	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.013	-0.001	30.604	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.034	0.015	30.581	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.873	0.935	31.516	0.116	0.116	0.000	0.000	0.000	0.000
294	A	296	HIS	0	-0.026	-0.015	33.309	0.004	0.004	0.000	0.000	0.000	0.000
295	A	297	TRP	0	0.050	0.012	26.448	0.010	0.010	0.000	0.000	0.000	0.000
296	A	298	HIS	0	-0.038	-0.020	30.464	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	299	ALA	0	-0.021	-0.011	31.794	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.063	-0.029	33.037	0.009	0.009	0.000	0.000	0.000	0.000
299	A	301	HIS	0	-0.086	-0.055	28.172	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.028	0.029	28.391	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	303	TYR	0	-0.025	0.000	20.321	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	THR	0	-0.026	-0.007	23.122	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)