FMO DATABASE

FMODB ID: 5275Z

Calculation Name: 4P0O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P0O

Chain ID: A

ChEMBL ID:

UniProt ID: Q7K8Y5

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	OptH
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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6361768.545764
FMO2-HF: Nuclear repulsion	6215749.202502
FMO2-HF: Total energy	-146019.343263
FMO2-MP2: Total energy	-146447.819687

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:ALA)

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

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.
1.158	-15.672	33.315	-9.029	-7.453	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.026

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	HIS	0	-0.026	-0.014	3.071	-0.608	0.932	0.021	-0.632	-0.929	0.001
4	A	7	GLN	0	0.081	0.036	1.732	2.315	-16.609	33.295	-8.320	-6.051	-0.030
5	A	8	GLU	-1	-0.971	-0.994	3.464	1.784	2.185	0.001	-0.069	-0.332	0.000
6	A	9	PHE	0	0.045	0.027	5.361	0.491	0.574	-0.001	-0.006	-0.075	0.000
7	A	10	ALA	0	0.033	0.015	6.919	0.419	0.419	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.955	0.983	4.786	-1.181	-1.111	-0.001	-0.002	-0.066	0.000
9	A	12	ARG	1	0.836	0.927	9.194	0.198	0.198	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.020	0.028	11.094	0.092	0.092	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.016	0.007	12.073	0.081	0.081	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.016	0.002	13.546	0.055	0.055	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.001	-0.001	15.328	0.030	0.030	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.009	-0.026	16.226	0.017	0.017	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.022	0.018	17.941	0.019	0.019	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.027	-0.017	19.286	0.027	0.027	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.011	-0.008	21.209	0.015	0.015	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.072	-0.100	22.398	0.007	0.007	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.024	0.014	24.052	0.010	0.010	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.857	0.931	25.893	0.052	0.052	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.005	-0.001	25.707	0.005	0.005	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.008	0.006	28.268	0.006	0.006	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.017	-0.003	30.126	0.006	0.006	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.063	-0.032	31.607	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.814	0.905	32.591	0.082	0.082	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.062	0.044	33.812	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.012	-0.011	35.209	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.975	-0.993	33.605	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.016	0.005	31.942	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.022	0.033	26.741	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.004	-0.003	25.778	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.015	-0.018	21.296	0.006	0.006	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.020	0.007	20.272	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.011	-0.002	17.646	0.010	0.010	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.077	0.038	13.920	0.010	0.010	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.018	-0.002	17.530	0.011	0.011	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.001	-0.004	20.948	0.013	0.013	0.000	0.000	0.000	0.000
38	A	41	GLN	0	-0.018	-0.019	13.829	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.014	0.002	17.648	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.059	-0.025	19.055	0.024	0.024	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.019	-0.002	21.327	0.019	0.019	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.007	0.010	18.111	0.023	0.023	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.033	-0.004	20.086	0.018	0.018	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.011	-0.004	22.454	0.019	0.019	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.766	0.859	20.177	0.095	0.095	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.019	0.005	19.380	0.019	0.019	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.008	-0.008	23.120	0.013	0.013	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.064	-0.025	25.244	0.011	0.011	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.971	-0.999	25.979	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.026	0.006	27.581	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.840	-0.927	26.652	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.029	-0.036	27.184	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.001	-0.005	23.529	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.007	0.016	22.621	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.012	-0.002	22.548	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.005	-0.008	22.175	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.740	-0.853	18.578	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.049	-0.036	18.041	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.001	0.000	19.280	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.031	-0.025	17.905	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.010	0.027	15.104	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.030	-0.022	13.476	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.021	-0.019	10.168	0.060	0.060	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.015	-0.052	12.192	0.078	0.078	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.013	0.017	14.553	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.845	-0.939	16.645	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.041	-0.042	17.174	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.856	-0.926	17.638	-0.102	-0.102	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.014	0.058	13.203	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.039	-0.008	13.191	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.007	-0.011	14.421	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	75	HIS	0	0.008	0.017	8.859	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.018	-0.012	10.000	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.011	-0.017	10.857	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.013	0.012	13.442	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.027	-0.018	6.368	-0.129	-0.129	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.016	0.007	9.336	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.029	-0.025	11.222	0.061	0.061	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.006	-0.002	13.293	0.039	0.039	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.012	0.000	10.840	0.040	0.040	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.051	-0.051	12.310	0.057	0.057	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.054	-0.024	15.758	0.041	0.041	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.968	-0.958	16.840	-0.270	-0.270	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.074	0.054	17.789	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.034	-0.021	19.625	0.024	0.024	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.021	0.005	20.491	0.017	0.017	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.018	0.002	17.092	0.015	0.015	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.848	0.911	20.980	0.243	0.243	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.037	0.020	17.481	0.009	0.009	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.044	-0.019	21.347	0.009	0.009	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.052	0.018	19.919	0.009	0.009	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.872	0.960	24.227	0.125	0.125	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.021	0.024	27.627	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.021	-0.019	29.639	0.004	0.004	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.022	0.002	32.879	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	MET	0	-0.038	0.004	35.376	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.793	-0.891	39.015	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.036	-0.020	41.174	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.118	-0.068	37.532	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.032	0.010	35.925	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.004	0.008	29.332	0.003	0.003	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.877	0.947	30.183	0.047	0.047	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.047	0.021	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.891	-0.949	22.768	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.009	0.002	24.724	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.899	-0.954	25.245	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.002	-0.013	24.091	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.014	-0.001	19.347	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.001	-0.007	20.851	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.030	-0.005	22.550	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.934	0.951	20.543	0.108	0.108	0.000	0.000	0.000	0.000
112	A	115	GLN	0	0.000	0.009	15.959	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.021	0.007	17.306	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.022	0.005	17.859	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.025	-0.008	21.537	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.032	-0.014	24.467	0.012	0.012	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.045	0.000	28.037	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.048	-0.033	31.002	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.028	-0.018	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.022	-0.020	37.177	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.729	-0.839	39.639	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	125	PHE	0	-0.014	-0.043	35.773	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.080	-0.062	41.921	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.930	0.983	45.160	0.050	0.050	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.034	0.007	42.773	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.023	0.004	42.401	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.010	-0.003	43.182	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.007	0.003	39.446	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.055	0.026	38.347	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.003	0.012	38.218	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.050	-0.025	36.641	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.020	-0.008	32.941	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	136	ASN	0	0.023	0.000	33.915	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	137	ASN	0	0.047	0.025	35.282	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	138	TRP	0	-0.044	-0.021	26.662	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.039	0.006	30.054	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.826	-0.893	31.068	-0.105	-0.105	0.000	0.000	0.000	0.000
138	A	141	GLN	0	-0.089	-0.042	32.926	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.856	0.937	27.208	0.147	0.147	0.000	0.000	0.000	0.000
140	A	143	THR	0	0.003	0.000	27.584	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.019	-0.008	29.527	0.009	0.009	0.000	0.000	0.000	0.000
142	A	145	HIS	1	0.811	0.884	32.170	0.113	0.113	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.017	0.020	30.264	0.007	0.007	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.042	-0.003	29.371	0.004	0.004	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.984	0.994	32.791	0.090	0.090	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.928	-0.971	35.956	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.060	-0.022	30.086	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.012	-0.013	33.266	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.047	0.033	35.685	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.054	0.000	39.234	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.936	-0.951	41.309	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.006	0.013	36.484	0.002	0.002	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.087	-0.036	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.032	-0.003	40.536	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.047	0.011	42.477	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.912	-0.941	42.382	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.002	-0.003	38.165	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.789	0.879	36.432	0.051	0.051	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.021	-0.001	30.501	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.010	0.004	31.497	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.007	0.013	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.024	-0.002	27.496	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.024	0.026	20.726	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.025	-0.018	24.270	0.014	0.014	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.003	0.003	19.511	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	169	HIS	0	-0.057	-0.046	23.281	0.010	0.010	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.019	0.007	20.508	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.972	0.986	23.944	0.174	0.174	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.032	0.030	24.425	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.045	-0.014	25.323	0.018	0.018	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.039	-0.024	24.510	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.016	-0.012	23.460	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	176	HIS	0	0.002	0.001	26.412	0.012	0.012	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.016	-0.005	29.418	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.027	0.020	30.180	0.008	0.008	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.010	0.001	34.479	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	LYS	1	0.997	0.978	38.141	0.090	0.090	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.017	0.000	40.010	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.039	-0.023	38.877	0.004	0.004	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.063	-0.040	38.484	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.918	0.968	40.656	0.055	0.055	0.000	0.000	0.000	0.000
182	A	185	PRO	0	0.013	0.003	42.051	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.926	-0.963	40.925	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.043	-0.021	42.152	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.022	0.003	34.382	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	HIS	0	-0.030	-0.046	38.877	0.004	0.004	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.019	-0.010	38.280	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.836	-0.933	38.753	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.052	-0.028	40.890	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.989	-0.990	43.721	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.902	0.967	43.511	0.036	0.036	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.023	-0.010	42.834	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.031	0.026	41.146	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	GLN	0	0.029	0.023	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	VAL	0	0.052	0.063	38.365	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	PRO	0	-0.022	-0.007	38.905	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	MET	0	0.019	0.014	36.773	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	201	MET	0	-0.025	0.004	32.132	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.001	-0.017	35.884	0.002	0.002	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.039	-0.013	30.927	0.001	0.001	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.916	0.963	33.626	0.060	0.060	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.851	-0.900	29.209	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.797	0.864	27.238	0.092	0.092	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.051	0.022	25.115	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.870	0.925	16.438	0.245	0.245	0.000	0.000	0.000	0.000
206	A	209	TYR	0	0.029	-0.007	22.617	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.030	0.017	21.353	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.845	-0.914	23.487	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.034	-0.024	21.177	0.005	0.005	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.102	0.051	25.055	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.026	-0.012	24.530	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.054	-0.046	21.699	0.005	0.005	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.925	-0.950	26.318	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.007	0.003	26.027	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.010	0.025	26.117	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.017	-0.014	21.926	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.016	-0.006	23.791	0.007	0.007	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.816	-0.890	17.372	-0.316	-0.316	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.036	-0.019	21.781	0.013	0.013	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.051	0.014	20.869	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	224	TYR	0	-0.016	-0.025	20.924	0.023	0.023	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.936	0.954	21.709	0.142	0.142	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.950	-0.966	22.003	-0.209	-0.209	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.027	-0.017	18.332	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.863	-0.928	12.757	-0.630	-0.630	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.016	-0.018	15.129	-0.060	-0.060	0.000	0.000	0.000	0.000
227	A	230	SER	0	-0.049	-0.045	17.569	0.035	0.035	0.000	0.000	0.000	0.000
228	A	231	MET	0	-0.045	-0.005	19.284	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.011	0.009	17.638	0.014	0.014	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.005	-0.007	20.924	0.006	0.006	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.007	-0.006	21.601	0.005	0.005	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.006	-0.002	24.647	0.002	0.002	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.006	0.016	28.312	0.006	0.006	0.000	0.000	0.000	0.000
234	A	237	ASN	0	0.048	0.028	30.220	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.016	0.003	32.649	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.942	0.959	34.563	0.038	0.038	0.000	0.000	0.000	0.000
237	A	240	THR	0	0.037	0.008	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.021	0.018	33.132	0.002	0.002	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.012	0.005	28.052	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	PRO	0	0.035	0.015	29.647	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.023	0.014	30.117	0.002	0.002	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.004	0.004	24.839	0.004	0.004	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.800	-0.852	25.582	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.890	-0.944	25.156	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.859	0.923	25.294	0.008	0.008	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.002	-0.001	20.689	0.007	0.007	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.842	0.924	20.166	0.018	0.018	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.064	-0.019	20.735	0.016	0.016	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.009	0.004	18.029	0.024	0.024	0.000	0.000	0.000	0.000
250	A	253	THR	0	0.007	-0.012	13.359	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.031	0.016	13.222	0.014	0.014	0.000	0.000	0.000	0.000
252	A	255	SER	0	0.043	0.014	9.566	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.011	0.008	12.013	0.024	0.024	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.008	0.011	14.580	0.006	0.006	0.000	0.000	0.000	0.000
255	A	258	THR	0	0.004	-0.010	13.111	0.027	0.027	0.000	0.000	0.000	0.000
256	A	259	GLN	0	-0.063	-0.036	10.997	0.003	0.003	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.038	-0.010	14.781	0.030	0.030	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.074	-0.021	17.238	0.009	0.009	0.000	0.000	0.000	0.000
259	A	262	TYR	0	-0.024	-0.015	19.340	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.854	-0.899	21.944	-0.122	-0.122	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.021	-0.014	24.298	0.016	0.016	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.929	0.975	27.887	0.047	0.047	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.023	0.013	28.192	0.005	0.005	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.050	-0.035	31.437	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.012	0.014	29.167	0.003	0.003	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.868	0.939	32.689	0.060	0.060	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.046	0.020	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.049	0.025	32.636	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	ARG	1	0.880	0.946	33.315	0.075	0.075	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.027	-0.019	28.641	0.006	0.006	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.969	0.985	32.964	0.090	0.090	0.000	0.000	0.000	0.000
272	A	275	ALA	0	-0.025	-0.006	30.864	0.007	0.007	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.922	-0.963	31.703	-0.109	-0.109	0.000	0.000	0.000	0.000
274	A	277	PHE	0	0.012	0.014	28.962	0.007	0.007	0.000	0.000	0.000	0.000
275	A	278	GLN	0	-0.008	-0.012	31.203	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.018	-0.009	28.828	0.008	0.008	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.756	-0.863	31.206	-0.084	-0.084	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.001	-0.019	25.665	0.003	0.003	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.005	-0.014	29.023	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.910	-0.954	30.778	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.004	-0.004	25.793	0.005	0.005	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.036	-0.003	23.575	0.002	0.002	0.000	0.000	0.000	0.000
283	A	286	GLN	0	-0.019	-0.004	27.162	0.007	0.007	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.889	0.948	29.014	0.052	0.052	0.000	0.000	0.000	0.000
285	A	288	LEU	0	-0.062	-0.025	22.444	0.008	0.008	0.000	0.000	0.000	0.000
286	A	289	GLY	0	-0.007	0.008	24.462	0.002	0.002	0.000	0.000	0.000	0.000
287	A	290	MET	0	-0.049	-0.004	22.741	0.000	0.000	0.000	0.000	0.000	0.000
288	A	291	SER	0	0.062	0.014	26.982	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.850	0.928	30.211	0.014	0.014	0.000	0.000	0.000	0.000
290	A	293	MET	0	0.026	0.023	26.712	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	PHE	0	0.036	0.017	29.174	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.044	-0.008	33.625	0.005	0.005	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.798	-0.916	36.096	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	297	GLN	0	-0.028	-0.008	35.781	0.002	0.002	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.054	0.009	32.546	0.001	0.001	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.785	-0.866	30.612	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.022	-0.004	27.309	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.054	0.033	31.061	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.955	0.975	24.891	0.054	0.054	0.000	0.000	0.000	0.000
300	A	303	MET	0	-0.025	0.028	28.109	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	304	LEU	0	0.000	-0.003	30.533	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	305	GLN	0	-0.028	-0.024	33.916	0.007	0.007	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.022	0.001	36.096	0.005	0.005	0.000	0.000	0.000	0.000
304	A	307	PRO	0	0.038	0.016	37.522	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.842	-0.898	39.520	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	309	PRO	0	0.011	0.011	37.308	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	310	LEU	0	0.016	-0.006	33.537	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.881	0.943	33.741	0.043	0.043	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.004	0.001	29.488	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	313	SER	0	-0.111	-0.067	32.905	0.006	0.006	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.074	0.035	33.639	0.003	0.003	0.000	0.000	0.000	0.000
312	A	315	ILE	0	-0.024	-0.007	27.135	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	316	ILE	0	-0.004	0.012	30.349	0.004	0.004	0.000	0.000	0.000	0.000
314	A	317	HIS	0	0.011	-0.007	24.148	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.880	0.940	28.742	0.109	0.109	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.021	-0.006	26.665	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	320	PHE	0	0.046	0.022	28.331	0.013	0.013	0.000	0.000	0.000	0.000
318	A	321	ILE	0	-0.031	-0.013	25.629	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.904	-0.960	29.227	-0.101	-0.101	0.000	0.000	0.000	0.000
320	A	323	VAL	0	-0.008	0.002	28.192	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	324	ASN	0	0.025	-0.005	30.835	0.007	0.007	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.757	-0.893	32.006	-0.098	-0.098	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.966	-0.961	31.576	-0.124	-0.124	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.054	-0.002	28.645	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	328	THR	0	-0.062	-0.006	25.694	0.003	0.003	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.827	-0.892	27.170	-0.159	-0.159	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.001	-0.004	24.728	0.009	0.009	0.000	0.000	0.000	0.000
328	A	331	ALA	0	-0.010	-0.008	25.983	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	332	ALA	0	0.033	0.005	24.373	0.008	0.008	0.000	0.000	0.000	0.000
330	A	333	ALA	0	-0.012	-0.001	26.087	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	334	THR	0	0.014	0.008	24.304	0.013	0.013	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.006	0.011	26.837	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.012	-0.004	26.146	0.002	0.002	0.000	0.000	0.000	0.000
334	A	337	ALA	0	0.038	0.031	29.901	0.000	0.000	0.000	0.000	0.000	0.000
335	A	338	VAL	0	0.030	0.015	30.909	0.004	0.004	0.000	0.000	0.000	0.000
336	A	339	ARG	1	0.930	0.957	33.998	0.046	0.046	0.000	0.000	0.000	0.000
337	A	340	ARG	1	0.969	1.001	37.258	0.036	0.036	0.000	0.000	0.000	0.000
338	A	341	LYS	1	0.723	0.841	36.171	0.033	0.033	0.000	0.000	0.000	0.000
339	A	349	GLU	-1	-0.953	-1.001	34.630	-0.043	-0.043	0.000	0.000	0.000	0.000
340	A	350	PRO	0	-0.084	-0.041	34.231	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	351	ILE	0	0.075	0.047	29.758	0.004	0.004	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.963	-0.977	32.900	-0.052	-0.052	0.000	0.000	0.000	0.000
343	A	353	PHE	0	0.012	0.004	26.747	0.001	0.001	0.000	0.000	0.000	0.000
344	A	354	PHE	0	0.013	-0.012	31.880	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	355	ALA	0	0.019	0.016	30.806	0.004	0.004	0.000	0.000	0.000	0.000
346	A	356	ASP	-1	-0.882	-0.950	32.752	-0.059	-0.059	0.000	0.000	0.000	0.000
347	A	357	HIS	1	0.800	0.891	32.850	0.064	0.064	0.000	0.000	0.000	0.000
348	A	358	PRO	0	0.015	0.014	33.031	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	359	PHE	0	-0.021	-0.003	27.497	0.003	0.003	0.000	0.000	0.000	0.000
350	A	360	THR	0	-0.012	-0.006	23.774	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	361	TYR	0	0.027	-0.003	23.326	0.005	0.005	0.000	0.000	0.000	0.000
352	A	362	VAL	0	0.003	0.001	17.289	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	363	LEU	0	-0.032	0.001	19.407	0.000	0.000	0.000	0.000	0.000	0.000
354	A	364	VAL	0	-0.016	-0.019	14.497	-0.026	-0.026	0.000	0.000	0.000	0.000
355	A	365	HIS	0	0.086	0.054	10.157	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	366	GLN	0	0.000	-0.010	7.005	0.043	0.043	0.000	0.000	0.000	0.000
357	A	367	LYN	0	-0.017	0.006	10.621	-0.041	-0.041	0.000	0.000	0.000	0.000
358	A	368	ASP	-1	-0.839	-0.921	7.185	-1.410	-1.410	0.000	0.000	0.000	0.000
359	A	369	LEU	0	0.016	0.023	9.344	0.047	0.047	0.000	0.000	0.000	0.000
360	A	370	PRO	0	-0.028	-0.003	11.621	0.061	0.061	0.000	0.000	0.000	0.000
361	A	371	LEU	0	0.031	0.008	15.307	0.009	0.009	0.000	0.000	0.000	0.000
362	A	372	PHE	0	-0.019	-0.017	17.653	0.036	0.036	0.000	0.000	0.000	0.000
363	A	373	TRP	0	0.020	0.005	16.930	-0.025	-0.025	0.000	0.000	0.000	0.000
364	A	374	GLY	0	0.020	0.006	21.921	0.009	0.009	0.000	0.000	0.000	0.000
365	A	375	SER	0	-0.012	0.007	25.465	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	376	VAL	0	-0.005	0.011	28.280	0.000	0.000	0.000	0.000	0.000	0.000
367	A	377	VAL	0	0.013	-0.016	31.504	0.005	0.005	0.000	0.000	0.000	0.000
368	A	378	ARG	1	0.952	0.961	34.205	0.071	0.071	0.000	0.000	0.000	0.000
369	A	379	LEU	0	-0.023	-0.006	34.912	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	380	GLU	-1	-0.893	-0.948	38.553	-0.053	-0.053	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-1.054	-1.053	41.889	-0.059	-0.059	0.000	0.000	0.000	0.000

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