FMO DATABASE

FMODB ID: Z68JN

Calculation Name: 1J33-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J33

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIC7

Base Structure: X-ray

Registration Date: 2023-09-20

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4633427.820424
FMO2-HF: Nuclear repulsion	4513207.737283
FMO2-HF: Total energy	-120220.083142
FMO2-MP2: Total energy	-120573.52815

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:PRO)

Summations of interaction energy for fragment #1(A:3: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.
-4.11	0.347	1.448	-1.841	-4.064	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : -0.001

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	VAL	0	0.024	0.014	3.134	-2.709	-0.586	0.041	-0.856	-1.308	0.002
4	A	6	PHE	0	0.002	0.005	2.917	-2.853	-0.519	1.407	-0.985	-2.756	-0.008
5	A	7	ALA	0	0.003	0.003	4.873	0.530	0.530	0.000	0.000	0.000	0.000
6	A	8	GLN	0	0.000	-0.020	6.721	0.099	0.099	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.012	-0.002	8.302	0.103	0.103	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.947	0.970	9.299	0.719	0.719	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.024	0.015	10.635	0.072	0.072	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.730	0.814	12.687	0.052	0.052	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.005	0.011	14.022	0.045	0.045	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.964	-0.979	15.110	-0.265	-0.265	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.061	-0.027	17.317	0.045	0.045	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.024	0.001	17.738	0.024	0.024	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.003	0.006	20.783	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.823	0.909	18.931	0.163	0.163	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.018	0.009	23.923	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.072	0.020	21.314	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.931	0.963	19.670	0.211	0.211	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.000	0.015	21.923	0.003	0.003	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.002	-0.001	21.216	0.009	0.009	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.014	-0.001	21.997	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.042	-0.045	18.391	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.051	0.026	18.897	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.788	-0.896	16.958	-0.194	-0.194	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.939	-0.974	14.424	-0.356	-0.356	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.014	0.006	13.721	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.016	0.015	14.283	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.029	-0.021	10.426	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.845	0.918	9.625	0.282	0.282	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.015	0.004	10.298	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.035	-0.014	9.848	0.051	0.051	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.045	-0.034	5.924	0.083	0.083	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.032	-0.011	6.841	0.037	0.037	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.037	0.017	9.477	0.111	0.111	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.015	0.026	6.254	0.142	0.142	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.866	0.933	7.193	0.078	0.078	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.023	-0.002	9.038	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.873	0.939	10.611	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.012	0.005	12.496	0.045	0.045	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.815	-0.909	14.283	0.064	0.064	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.039	-0.007	17.101	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.028	0.010	19.865	0.007	0.007	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.954	0.996	23.390	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.033	0.037	24.165	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.004	-0.006	25.320	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.021	0.014	26.100	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.004	0.001	27.893	0.006	0.006	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.009	-0.002	30.095	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.001	0.014	32.007	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.002	-0.014	33.876	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.032	-0.025	37.506	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.783	-0.870	39.563	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.012	-0.028	37.569	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.089	0.052	42.924	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.017	-0.023	42.459	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.038	-0.014	45.223	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.015	0.002	47.272	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.862	-0.907	47.394	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.012	0.000	49.824	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.018	-0.015	44.192	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.017	-0.012	44.578	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.024	-0.003	46.458	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	TYR	0	0.005	0.002	45.628	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.045	0.019	48.373	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.068	0.021	46.370	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.870	-0.933	46.695	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.020	0.010	44.715	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	THR	0	0.006	-0.008	41.146	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.971	0.983	43.159	0.018	0.018	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.087	-0.055	45.108	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.022	0.004	40.869	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.014	0.021	39.777	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.034	-0.024	41.865	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.027	-0.017	43.218	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.008	0.002	38.158	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.027	-0.008	39.473	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.884	0.940	41.539	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.010	0.017	40.630	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.020	0.010	41.695	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.023	-0.006	39.414	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.025	0.010	37.906	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.019	0.005	31.703	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.043	-0.022	34.880	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.003	0.003	36.769	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.001	-0.018	33.016	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.011	0.005	31.810	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.034	-0.006	32.579	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.014	-0.007	34.157	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.011	0.007	28.764	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.848	-0.903	28.348	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	CYS	0	-0.039	-0.008	28.419	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.009	0.003	29.213	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.012	-0.015	30.524	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	97	TYR	0	-0.062	-0.046	29.367	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.001	0.002	33.382	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.003	0.005	31.878	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.790	-0.878	35.463	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.031	0.001	34.327	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.034	0.012	37.713	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.036	0.016	40.576	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.038	-0.009	42.995	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.016	0.007	46.603	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.954	-0.973	46.670	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.004	-0.013	42.685	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.013	-0.008	46.205	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.862	-0.930	44.253	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	HIS	0	0.058	0.020	41.261	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.026	0.012	40.103	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.010	0.007	37.017	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.044	-0.024	37.096	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.029	-0.002	33.130	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.825	0.905	37.252	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.789	0.849	35.193	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.768	0.876	38.083	0.015	0.015	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.007	-0.003	36.473	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.857	0.898	39.818	0.029	0.029	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.044	-0.018	42.700	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.057	0.037	42.686	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.018	0.003	39.305	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.012	-0.008	42.437	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.034	-0.054	43.782	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.077	0.048	39.731	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.035	-0.015	43.001	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.126	-0.084	45.423	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.019	0.015	45.132	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.023	0.007	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.024	-0.001	38.853	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.087	-0.025	35.985	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.009	-0.031	39.503	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.086	0.026	35.532	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.788	-0.876	35.099	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.877	-0.928	36.238	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.044	0.017	33.135	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.919	-0.962	31.354	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.900	0.958	31.824	0.022	0.022	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.010	-0.004	33.270	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.009	0.002	26.264	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.015	-0.008	28.636	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.019	0.004	30.045	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.001	-0.004	29.046	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.754	0.836	20.873	0.035	0.035	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.846	-0.878	26.744	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.023	-0.003	29.300	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.006	0.014	24.473	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.888	0.921	24.617	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.819	0.903	26.114	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.017	0.006	26.600	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.031	-0.029	21.589	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.041	-0.018	24.376	0.010	0.010	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.850	-0.885	26.271	0.022	0.022	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.003	0.008	24.716	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.085	-0.023	23.926	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.022	-0.026	19.858	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.004	-0.005	19.036	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.010	0.006	20.872	0.010	0.010	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.001	0.006	22.358	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.017	0.011	25.071	0.009	0.009	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.025	-0.004	27.547	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.855	-0.921	31.076	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	163	MET	0	0.031	0.012	33.918	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.090	0.032	37.687	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.055	-0.010	39.821	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.002	-0.010	42.318	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.028	-0.015	36.020	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.026	0.005	36.938	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.028	-0.016	37.716	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.065	0.040	37.146	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.002	0.013	33.444	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.000	0.001	33.651	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.030	0.017	35.292	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.028	0.017	30.221	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	THR	0	0.005	-0.017	29.919	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.028	-0.013	31.151	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.014	0.014	32.981	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.040	-0.009	27.030	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.054	-0.035	26.018	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.002	0.031	29.198	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.049	-0.026	30.595	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.026	0.014	34.256	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.070	0.016	37.570	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.923	-0.993	39.235	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.036	-0.006	35.122	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.017	-0.006	33.437	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.061	-0.018	35.986	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.035	0.017	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.918	0.960	40.122	0.048	0.048	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.064	0.025	39.757	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.013	-0.005	40.789	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.035	-0.019	42.718	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.021	0.000	44.689	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.011	0.003	46.631	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.835	-0.941	48.132	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.851	-0.903	49.545	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.022	0.007	47.944	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.024	0.013	43.342	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.838	0.908	45.429	0.036	0.036	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.897	0.940	47.322	0.034	0.034	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.862	0.947	40.248	0.054	0.054	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.943	0.977	41.568	0.058	0.058	0.000	0.000	0.000	0.000
201	A	203	GLN	0	0.004	0.010	43.724	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.041	0.025	44.074	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.003	-0.008	38.751	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.005	-0.008	40.937	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.875	0.938	42.971	0.040	0.040	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.023	0.011	39.941	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.008	-0.012	36.304	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.035	-0.005	39.531	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.754	0.877	41.074	0.047	0.047	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.035	-0.005	35.067	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	HIS	1	0.920	0.935	36.816	0.058	0.058	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.053	0.009	33.982	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.003	0.007	31.871	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.052	0.015	31.575	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.070	0.042	29.013	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	218	PRO	0	0.019	-0.008	25.228	0.004	0.004	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.041	0.008	28.477	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.889	-0.942	29.968	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.015	-0.008	31.399	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.015	-0.021	30.774	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.006	0.006	32.884	0.003	0.003	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.779	-0.888	35.616	-0.042	-0.042	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.034	-0.029	35.068	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.019	0.002	34.790	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.034	0.000	34.908	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.043	0.006	34.627	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.734	-0.883	34.044	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.051	-0.015	31.659	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.008	0.001	29.912	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.004	0.008	29.147	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	233	ILE	0	-0.015	-0.011	27.246	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.022	-0.001	25.448	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.030	0.007	24.330	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.042	-0.018	24.642	0.003	0.003	0.000	0.000	0.000	0.000
235	A	237	TYR	0	-0.016	-0.050	21.374	0.002	0.002	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.004	-0.002	20.146	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.782	-0.830	19.765	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.040	0.004	20.019	0.009	0.009	0.000	0.000	0.000	0.000
239	A	241	TYR	0	-0.029	-0.011	12.361	0.014	0.014	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.867	-0.904	15.311	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.069	-0.031	16.207	0.023	0.023	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.009	0.014	13.986	0.026	0.026	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.058	-0.022	14.214	0.006	0.006	0.000	0.000	0.000	0.000
244	A	246	PRO	0	-0.049	-0.028	15.174	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.021	-0.011	16.503	0.026	0.026	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.011	-0.012	19.248	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.020	0.012	21.627	0.011	0.011	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.738	-0.887	24.238	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.020	0.016	27.900	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.017	0.015	29.456	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.053	0.016	30.930	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.023	0.017	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.018	-0.023	24.961	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.019	0.008	26.473	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.022	0.014	28.012	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.021	0.003	22.737	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.041	-0.012	23.026	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.006	0.006	24.172	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.028	0.014	21.870	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	262	TRP	0	0.003	-0.006	18.400	0.002	0.002	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.824	0.910	20.100	0.136	0.136	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.046	-0.016	22.358	0.004	0.004	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.004	0.012	17.437	0.005	0.005	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.025	-0.004	15.585	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.043	0.010	12.695	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.018	0.028	13.240	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.890	0.943	15.671	0.294	0.294	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.899	-0.937	10.380	-0.553	-0.553	0.000	0.000	0.000	0.000
269	A	271	HIS	0	-0.033	-0.017	10.887	0.020	0.020	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.023	0.018	14.295	0.041	0.041	0.000	0.000	0.000	0.000
271	A	273	PHE	0	0.037	0.016	13.806	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.040	0.023	19.070	0.020	0.020	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.042	0.020	22.513	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	HIS	0	-0.076	-0.047	24.945	0.004	0.004	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.026	-0.002	27.429	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.055	-0.043	29.482	0.007	0.007	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.830	0.878	32.671	0.054	0.054	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.858	-0.940	34.281	-0.062	-0.062	0.000	0.000	0.000	0.000
279	A	281	PRO	0	0.040	0.012	33.832	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.033	0.010	33.367	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	283	HIS	0	-0.014	0.020	27.183	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.980	0.994	28.479	0.102	0.102	0.000	0.000	0.000	0.000
283	A	285	HIS	0	0.059	0.036	27.838	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	286	GLN	0	-0.026	-0.027	26.634	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.005	-0.008	23.612	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.924	-0.960	22.911	-0.153	-0.153	0.000	0.000	0.000	0.000
287	A	289	ALA	0	-0.038	-0.008	23.034	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.049	-0.037	20.450	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.002	0.015	18.799	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.051	-0.021	17.236	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.950	0.979	20.114	0.174	0.174	0.000	0.000	0.000	0.000
292	A	294	PRO	0	-0.016	0.013	21.909	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.042	-0.031	20.831	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	296	LEU	0	-0.024	-0.011	24.476	0.007	0.007	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.886	-0.955	28.244	-0.096	-0.096	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.014	-0.017	31.217	0.003	0.003	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.777	-0.848	34.321	-0.056	-0.056	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.002	0.013	32.223	0.005	0.005	0.000	0.000	0.000	0.000
299	A	301	ALA	0	-0.022	-0.040	35.250	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.050	-0.010	36.122	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.087	0.066	33.463	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.819	-0.924	34.422	-0.034	-0.034	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.078	0.004	30.138	0.003	0.003	0.000	0.000	0.000	0.000
304	A	306	THR	0	-0.123	-0.073	30.078	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.058	0.016	30.081	0.000	0.000	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.035	-0.021	25.743	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.017	-0.005	26.152	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	310	LEU	0	-0.023	-0.007	28.329	0.002	0.002	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.011	0.017	24.543	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	MET	0	-0.030	-0.001	23.741	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	313	PRO	0	0.011	0.000	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	314	LEU	0	0.025	0.016	23.963	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.017	0.014	18.614	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.785	0.874	19.722	0.020	0.020	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.009	-0.005	21.479	0.006	0.006	0.000	0.000	0.000	0.000
316	A	318	ALA	0	-0.001	-0.014	18.330	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	ALA	0	-0.008	-0.002	16.816	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.864	0.923	17.538	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	321	ILE	0	0.021	0.027	18.191	0.010	0.010	0.000	0.000	0.000	0.000
320	A	322	LEU	0	0.014	0.000	12.715	0.007	0.007	0.000	0.000	0.000	0.000
321	A	323	HIS	0	-0.101	-0.063	16.823	0.033	0.033	0.000	0.000	0.000	0.000
322	A	324	MET	0	-0.046	0.002	19.221	0.009	0.009	0.000	0.000	0.000	0.000
323	A	325	ALA	0	0.040	0.036	20.310	0.007	0.007	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.006	-0.026	18.493	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	327	PHE	0	0.020	-0.016	21.591	0.009	0.009	0.000	0.000	0.000	0.000
326	A	328	GLN	0	-0.007	-0.002	22.619	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.795	-0.843	19.626	0.047	0.047	0.000	0.000	0.000	0.000
328	A	330	ALA	0	-0.009	0.000	24.218	0.005	0.005	0.000	0.000	0.000	0.000
329	A	331	GLY	0	-0.007	0.017	27.112	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	332	VAL	0	-0.050	-0.018	27.795	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.026	-0.002	27.992	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.916	0.953	21.327	0.084	0.084	0.000	0.000	0.000	0.000
333	A	335	GLY	0	-0.018	0.002	27.632	-0.006	-0.006	0.000	0.000	0.000	0.000

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