FMO DATABASE

FMODB ID: VQ7V1

Calculation Name: 4A9A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A9A

Chain ID: A

ChEMBL ID:

UniProt ID: P39729

Base Structure: X-ray

Registration Date: 2023-09-24

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5409721.095214
FMO2-HF: Nuclear repulsion	5270219.173469
FMO2-HF: Total energy	-139501.921745
FMO2-MP2: Total energy	-139912.190051

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-25.386	-16.313	6.519	-7.175	-8.418	-0.017

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.038

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	4	THR	0	-0.041	-0.017	2.726	-8.001	-2.062	0.692	-3.371	-3.260	0.025
4	A	5	VAL	0	0.044	0.006	2.181	-2.387	-1.417	1.329	-0.710	-1.590	0.001
5	A	6	GLU	-1	-0.842	-0.926	2.084	-16.734	-14.693	4.499	-3.086	-3.454	-0.043
6	A	7	LYS	1	0.889	0.947	5.245	0.339	0.462	-0.001	-0.008	-0.114	0.000
7	A	8	ILE	0	0.006	0.008	7.312	0.130	0.130	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.837	0.903	7.707	0.943	0.943	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.029	0.009	9.346	0.188	0.188	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.016	-0.004	11.353	0.143	0.143	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.833	-0.910	12.811	-0.309	-0.309	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.791	-0.876	12.933	-0.627	-0.627	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.832	-0.889	15.325	-0.202	-0.202	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.049	-0.022	17.340	0.049	0.049	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.027	-0.003	18.275	0.029	0.029	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.836	0.912	16.789	0.339	0.339	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.040	-0.024	21.166	0.020	0.020	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.021	0.011	23.616	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.987	0.988	24.923	0.130	0.130	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.015	0.007	27.891	0.013	0.013	0.000	0.000	0.000	0.000
21	A	22	LYS	1	1.014	1.001	30.361	0.042	0.042	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.005	0.005	31.339	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.012	-0.021	26.077	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.009	0.002	26.124	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.042	0.016	25.606	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.007	-0.020	20.186	0.028	0.028	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.030	0.007	21.840	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.035	0.023	21.866	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.017	-0.016	20.978	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.023	-0.003	16.935	0.012	0.012	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.850	0.898	17.112	0.089	0.089	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.022	0.013	17.758	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.789	0.882	14.348	0.066	0.066	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.002	0.000	12.439	0.042	0.042	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.014	-0.006	13.145	0.015	0.015	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.817	0.902	13.929	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.043	0.028	8.191	0.054	0.054	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.888	0.938	9.574	0.270	0.270	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.800	0.894	11.420	-0.191	-0.191	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.837	-0.918	8.319	0.367	0.367	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.042	-0.014	5.448	0.021	0.021	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.011	0.005	8.611	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.055	-0.020	10.559	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.018	-0.001	10.332	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	53	GLY	0	-0.025	-0.023	19.839	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	54	ALA	0	-0.002	-0.006	17.509	0.003	0.003	0.000	0.000	0.000	0.000
47	A	55	GLY	0	0.009	-0.001	19.494	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.019	-0.022	21.165	0.004	0.004	0.000	0.000	0.000	0.000
49	A	57	GLY	0	-0.043	-0.026	24.899	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	PHE	0	-0.078	-0.032	21.773	0.003	0.003	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.768	-0.871	18.581	0.049	0.049	0.000	0.000	0.000	0.000
52	A	60	VAL	0	-0.004	0.000	21.452	0.000	0.000	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.024	0.021	24.871	0.000	0.000	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.875	0.952	26.812	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	63	THR	0	0.010	-0.002	29.967	0.000	0.000	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.003	0.007	33.057	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.035	-0.013	33.866	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.006	0.010	32.492	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.028	-0.038	28.647	0.001	0.001	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.016	0.007	29.172	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.042	0.017	25.861	0.002	0.002	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.010	0.008	26.552	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.029	0.002	22.121	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.062	0.015	24.698	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	73	PHE	0	0.022	0.007	22.000	0.003	0.003	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.037	0.020	24.369	0.004	0.004	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.003	-0.008	27.469	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.076	0.040	31.165	0.002	0.002	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.024	0.034	34.707	0.002	0.002	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.853	0.929	26.139	0.030	0.030	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.077	0.032	31.731	0.001	0.001	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.028	-0.013	33.360	0.003	0.003	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.022	-0.015	32.994	0.001	0.001	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.027	-0.012	29.564	0.002	0.002	0.000	0.000	0.000	0.000
75	A	83	SER	0	0.049	0.016	34.176	0.002	0.002	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.760	0.875	37.023	0.015	0.015	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.056	-0.024	34.956	0.001	0.001	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.057	-0.047	34.451	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	GLY	0	-0.019	0.010	37.835	0.002	0.002	0.000	0.000	0.000	0.000
80	A	88	THR	0	-0.059	-0.028	36.796	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.961	-0.988	37.188	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.047	-0.044	32.641	0.001	0.001	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.910	-0.955	31.837	0.013	0.013	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.009	-0.017	31.571	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.029	0.004	26.929	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.869	-0.921	26.582	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	95	TYR	0	-0.048	-0.014	28.183	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.913	-0.930	24.201	0.021	0.021	0.000	0.000	0.000	0.000
89	A	97	PHE	0	-0.037	-0.029	19.493	0.002	0.002	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.016	-0.019	19.782	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.050	-0.009	19.670	0.015	0.015	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.010	-0.019	15.345	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.043	-0.037	19.317	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.022	0.021	22.305	0.004	0.004	0.000	0.000	0.000	0.000
95	A	103	VAL	0	-0.029	-0.042	26.081	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.051	0.043	28.714	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.079	0.058	31.907	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.083	-0.051	33.312	0.000	0.000	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.066	0.051	35.711	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.866	0.912	38.736	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	109	TYR	0	0.032	0.016	40.464	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.895	0.941	42.219	0.004	0.004	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.078	0.051	44.771	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	ALA	0	0.025	0.021	39.494	0.001	0.001	0.000	0.000	0.000	0.000
105	A	113	LYS	1	0.895	0.942	37.126	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.010	-0.002	34.316	0.001	0.001	0.000	0.000	0.000	0.000
107	A	115	GLN	0	0.025	0.028	29.059	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	MET	0	0.013	0.011	30.835	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.005	-0.001	25.255	0.003	0.003	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.780	-0.873	26.103	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.026	-0.022	21.144	0.006	0.006	0.000	0.000	0.000	0.000
112	A	120	PRO	0	0.034	0.022	20.994	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.046	0.013	17.483	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.118	-0.056	15.890	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	123	ILE	0	-0.061	-0.034	17.214	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.913	-0.946	13.806	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.013	-0.013	13.873	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.099	-0.060	14.506	0.005	0.005	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.850	0.936	8.627	0.420	0.420	0.000	0.000	0.000	0.000
120	A	128	ASP	-1	-0.742	-0.833	9.868	-0.260	-0.260	0.000	0.000	0.000	0.000
121	A	129	GLY	0	0.114	0.068	9.301	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.746	0.827	5.291	0.150	0.150	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.047	0.027	8.800	0.029	0.029	0.000	0.000	0.000	0.000
124	A	132	ARG	1	1.008	0.993	10.997	-0.083	-0.083	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.025	0.016	11.736	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.843	0.901	8.727	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.012	-0.002	12.789	0.003	0.003	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.032	0.029	15.345	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.011	0.015	11.789	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	138	ALA	0	-0.005	-0.006	15.930	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.013	0.011	17.887	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.056	0.033	19.076	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.773	0.873	16.603	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.064	-0.043	20.801	0.005	0.005	0.000	0.000	0.000	0.000
135	A	143	CYS	0	-0.045	-0.002	23.792	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	ASN	0	0.006	-0.012	26.105	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.016	0.019	28.815	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.010	-0.005	23.369	0.001	0.001	0.000	0.000	0.000	0.000
139	A	147	PHE	0	0.041	0.017	27.778	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.025	-0.014	25.754	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.014	-0.010	28.059	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.067	-0.036	27.782	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	151	ASP	-1	-0.818	-0.912	31.100	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	152	VAL	0	0.033	0.010	33.375	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	153	ASN	0	-0.046	-0.029	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.810	0.914	29.529	0.056	0.056	0.000	0.000	0.000	0.000
147	A	155	PRO	0	0.013	0.019	30.439	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.017	-0.006	28.944	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	157	HIS	0	0.039	0.020	22.619	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	158	HIS	0	0.029	0.011	24.474	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	159	LYS	1	0.887	0.926	24.412	0.061	0.061	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.010	0.001	22.122	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.013	-0.008	18.605	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.035	0.020	19.564	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.785	-0.868	20.660	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.840	0.932	14.108	0.318	0.318	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.819	-0.917	13.984	-0.239	-0.239	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.004	-0.002	16.432	0.014	0.014	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.798	-0.890	18.789	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	168	GLY	0	-0.024	0.000	15.329	0.009	0.009	0.000	0.000	0.000	0.000
161	A	169	VAL	0	-0.019	-0.013	13.161	0.018	0.018	0.000	0.000	0.000	0.000
162	A	170	GLY	0	0.004	0.000	15.336	0.024	0.024	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.004	-0.001	18.322	0.012	0.012	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.716	0.831	19.474	0.029	0.029	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.067	0.026	23.683	0.005	0.005	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.015	-0.002	26.397	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.859	0.942	25.179	0.042	0.042	0.000	0.000	0.000	0.000
168	A	176	THR	0	0.037	0.020	29.738	0.002	0.002	0.000	0.000	0.000	0.000
169	A	177	PRO	0	-0.019	-0.022	28.566	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.017	0.018	27.819	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.794	-0.878	30.868	0.005	0.005	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.018	-0.010	29.378	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.008	0.005	31.596	0.004	0.004	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.022	0.002	27.677	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.867	0.932	31.415	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	184	LYS	1	0.981	0.978	24.330	-0.067	-0.067	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.863	0.922	31.301	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.830	-0.907	32.727	0.041	0.041	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.855	0.898	35.002	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.043	0.038	36.387	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	GLY	0	0.026	0.035	32.972	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	190	ILE	0	-0.010	0.007	28.990	0.002	0.002	0.000	0.000	0.000	0.000
183	A	191	SER	0	0.021	0.013	32.909	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	192	ILE	0	0.006	-0.010	33.129	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.010	-0.002	36.460	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.044	-0.046	37.525	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.002	0.005	39.617	0.001	0.001	0.000	0.000	0.000	0.000
188	A	196	VAL	0	0.023	0.014	38.991	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	PRO	0	0.007	0.007	39.422	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.034	-0.002	34.140	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.031	-0.040	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	200	HIS	0	-0.088	-0.034	31.590	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.026	-0.017	28.615	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.014	0.032	31.628	0.003	0.003	0.000	0.000	0.000	0.000
195	A	203	ASN	0	0.000	-0.035	31.878	0.004	0.004	0.000	0.000	0.000	0.000
196	A	204	ASP	-1	-0.889	-0.930	31.016	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.811	-0.906	27.800	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	206	ILE	0	0.031	0.019	27.064	0.004	0.004	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.869	0.933	27.678	0.012	0.012	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.003	0.032	24.894	0.008	0.008	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.027	0.014	22.670	0.006	0.006	0.000	0.000	0.000	0.000
202	A	210	MET	0	0.001	0.000	22.887	0.014	0.014	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.035	-0.035	24.327	0.010	0.010	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.760	-0.839	17.014	0.071	0.071	0.000	0.000	0.000	0.000
205	A	213	TYR	0	-0.029	-0.039	17.887	0.021	0.021	0.000	0.000	0.000	0.000
206	A	214	ARG	1	0.796	0.891	18.571	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	215	ILE	0	-0.035	-0.013	22.805	0.003	0.003	0.000	0.000	0.000	0.000
208	A	216	ASN	0	-0.024	-0.012	25.959	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	217	SER	0	-0.027	-0.033	28.589	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	218	ALA	0	-0.015	-0.021	30.065	0.005	0.005	0.000	0.000	0.000	0.000
211	A	219	GLU	-1	-0.815	-0.874	32.215	0.013	0.013	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.009	0.005	30.208	0.003	0.003	0.000	0.000	0.000	0.000
213	A	221	ALA	0	-0.001	-0.011	33.855	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	222	PHE	0	0.024	0.014	31.194	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	ARG	1	0.865	0.909	35.911	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	224	CYS	0	-0.047	-0.013	33.963	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.757	-0.861	35.707	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	226	ALA	0	-0.002	0.002	30.788	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	227	THR	0	0.030	0.009	27.252	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	228	VAL	0	0.017	-0.012	24.388	0.005	0.005	0.000	0.000	0.000	0.000
221	A	229	ASP	-1	-0.807	-0.900	22.205	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.781	-0.883	24.029	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.022	-0.010	26.055	0.008	0.008	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.022	-0.020	19.885	0.010	0.010	0.000	0.000	0.000	0.000
225	A	233	ASP	-1	-0.766	-0.838	21.937	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.011	-0.006	23.337	0.009	0.009	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.055	-0.034	22.518	0.008	0.008	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.754	-0.842	17.063	0.097	0.097	0.000	0.000	0.000	0.000
229	A	237	ALA	0	0.083	0.060	20.961	0.003	0.003	0.000	0.000	0.000	0.000
230	A	238	SER	0	-0.020	-0.007	21.182	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.063	-0.035	17.588	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.827	0.911	17.646	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	241	ARG	1	0.830	0.901	21.238	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	242	TYR	0	0.003	-0.030	23.426	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.017	0.010	23.739	0.003	0.003	0.000	0.000	0.000	0.000
236	A	244	PRO	0	0.014	0.010	28.091	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.014	-0.012	27.765	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	ILE	0	0.029	0.024	29.847	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	TYR	0	-0.067	-0.050	28.025	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	VAL	0	0.044	0.018	31.958	0.002	0.002	0.000	0.000	0.000	0.000
241	A	249	LEU	0	-0.008	0.000	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	250	ASN	0	0.051	0.021	34.890	0.004	0.004	0.000	0.000	0.000	0.000
243	A	251	LYS	1	0.863	0.911	36.688	0.026	0.026	0.000	0.000	0.000	0.000
244	A	252	ILE	0	0.054	0.033	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.813	-0.869	41.774	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.063	-0.035	40.777	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.056	-0.009	40.574	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.022	-0.038	44.704	0.002	0.002	0.000	0.000	0.000	0.000
249	A	257	ILE	0	0.010	-0.007	46.823	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.869	-0.943	48.342	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	259	GLU	-1	-0.851	-0.899	43.648	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.013	-0.006	43.323	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.911	-0.957	44.142	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.054	-0.033	42.575	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.032	-0.028	38.584	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.013	-0.032	40.134	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.873	0.951	42.249	0.030	0.030	0.000	0.000	0.000	0.000
258	A	266	ILE	0	-0.028	-0.001	35.618	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.017	-0.005	35.839	0.001	0.001	0.000	0.000	0.000	0.000
260	A	268	ASN	0	-0.045	-0.028	33.425	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.001	0.013	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.009	0.004	36.210	0.002	0.002	0.000	0.000	0.000	0.000
263	A	271	PRO	0	-0.006	0.006	37.364	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	272	ILE	0	-0.007	0.009	36.400	0.002	0.002	0.000	0.000	0.000	0.000
265	A	273	SER	0	-0.008	-0.039	39.922	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.040	-0.027	36.839	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	GLY	0	-0.017	0.000	39.675	0.002	0.002	0.000	0.000	0.000	0.000
268	A	276	GLN	0	-0.003	-0.016	42.272	0.002	0.002	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.822	-0.897	42.915	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	278	TRP	0	-0.004	-0.011	44.104	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	ASN	0	0.065	0.025	42.169	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	LEU	0	-0.007	-0.004	38.980	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	ASP	-1	-0.869	-0.935	41.228	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.836	-0.895	41.487	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.020	-0.007	35.233	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	LEU	0	0.002	-0.007	38.134	0.001	0.001	0.000	0.000	0.000	0.000
277	A	285	GLN	0	-0.036	-0.009	39.914	0.002	0.002	0.000	0.000	0.000	0.000
278	A	286	VAL	0	0.054	0.012	37.306	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	MET	0	-0.031	-0.012	34.593	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	TRP	0	-0.034	-0.026	36.619	0.002	0.002	0.000	0.000	0.000	0.000
281	A	289	ASP	-1	-0.820	-0.904	38.862	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	290	ARG	1	0.816	0.896	33.023	0.016	0.016	0.000	0.000	0.000	0.000
283	A	291	LEU	0	-0.039	-0.022	32.742	0.001	0.001	0.000	0.000	0.000	0.000
284	A	292	ASN	0	-0.094	-0.031	35.523	0.002	0.002	0.000	0.000	0.000	0.000
285	A	293	LEU	0	0.002	0.019	36.208	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	VAL	0	0.009	0.005	39.048	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.726	0.832	42.181	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	ILE	0	0.001	0.001	43.982	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	TYR	0	-0.046	-0.035	47.331	0.001	0.001	0.000	0.000	0.000	0.000
290	A	298	THR	0	-0.020	-0.014	49.981	0.001	0.001	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.877	0.933	52.255	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	300	PRO	0	0.009	0.035	55.896	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.967	0.964	57.942	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	302	GLY	0	-0.006	-0.005	60.544	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	GLN	0	0.049	0.028	61.134	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	304	ILE	0	0.031	0.009	60.049	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	PRO	0	-0.011	-0.014	54.981	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	ASP	-1	-0.809	-0.900	51.913	0.007	0.007	0.000	0.000	0.000	0.000
299	A	307	PHE	0	-0.025	-0.023	52.899	0.000	0.000	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.041	-0.035	52.195	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.952	-0.948	48.817	0.007	0.007	0.000	0.000	0.000	0.000
302	A	310	PRO	0	-0.024	0.010	46.524	0.001	0.001	0.000	0.000	0.000	0.000
303	A	311	VAL	0	-0.023	-0.009	44.004	0.000	0.000	0.000	0.000	0.000	0.000
304	A	312	VAL	0	-0.014	-0.018	40.021	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	313	LEU	0	-0.063	-0.019	38.879	0.002	0.002	0.000	0.000	0.000	0.000
306	A	314	ARG	1	0.902	0.947	32.206	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	315	SER	0	0.046	-0.002	35.097	0.001	0.001	0.000	0.000	0.000	0.000
308	A	316	ASP	-1	-0.939	-0.968	32.140	0.017	0.017	0.000	0.000	0.000	0.000
309	A	317	ARG	1	0.758	0.868	32.638	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	318	CYS	0	0.041	0.021	36.253	0.000	0.000	0.000	0.000	0.000	0.000
311	A	319	SER	0	0.019	-0.003	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	VAL	0	0.027	0.008	41.595	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	LYS	1	0.919	0.968	40.150	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.782	-0.866	37.638	0.022	0.022	0.000	0.000	0.000	0.000
315	A	323	PHE	0	0.041	0.019	40.534	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	CYS	0	-0.048	-0.029	43.829	0.000	0.000	0.000	0.000	0.000	0.000
317	A	325	ASN	0	-0.026	-0.037	38.917	0.000	0.000	0.000	0.000	0.000	0.000
318	A	326	GLN	0	-0.052	-0.019	38.726	0.002	0.002	0.000	0.000	0.000	0.000
319	A	327	ILE	0	-0.025	0.018	41.800	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	HIS	0	0.042	0.013	44.409	0.000	0.000	0.000	0.000	0.000	0.000
321	A	329	LYS	1	0.958	0.971	37.971	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	330	SER	0	0.004	-0.007	43.223	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	LEU	0	-0.001	0.000	46.568	0.000	0.000	0.000	0.000	0.000	0.000
324	A	332	VAL	0	-0.014	-0.005	42.978	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	333	ASP	-1	-0.904	-0.948	46.229	0.023	0.023	0.000	0.000	0.000	0.000
326	A	334	ASP	-1	-0.802	-0.892	48.393	0.016	0.016	0.000	0.000	0.000	0.000
327	A	335	PHE	0	0.013	0.027	49.074	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	336	ARG	1	0.883	0.953	51.192	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	337	ASN	0	-0.017	-0.041	52.114	0.000	0.000	0.000	0.000	0.000	0.000
330	A	338	ALA	0	0.022	0.024	50.704	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.033	-0.020	52.674	0.000	0.000	0.000	0.000	0.000	0.000
332	A	340	VAL	0	0.016	0.010	50.361	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	TYR	0	0.017	-0.001	53.461	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.058	0.027	51.690	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	SER	0	-0.009	-0.027	48.257	0.000	0.000	0.000	0.000	0.000	0.000
336	A	344	SER	0	-0.015	-0.006	47.183	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	VAL	0	-0.082	-0.038	48.712	0.001	0.001	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.959	0.972	52.012	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	347	HIS	0	-0.064	-0.044	54.524	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	348	GLN	0	0.008	0.025	54.329	0.000	0.000	0.000	0.000	0.000	0.000
341	A	349	PRO	0	0.013	0.005	57.282	0.000	0.000	0.000	0.000	0.000	0.000
342	A	350	GLN	0	0.005	-0.001	52.610	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	TYR	0	-0.020	-0.012	54.842	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	VAL	0	0.007	0.015	49.758	0.000	0.000	0.000	0.000	0.000	0.000
345	A	353	GLY	0	0.050	0.004	49.351	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	LEU	0	-0.005	-0.016	44.531	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	SER	0	-0.033	-0.017	42.947	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	HIS	0	-0.024	0.000	43.443	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	ILE	0	-0.010	-0.015	40.057	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	LEU	0	-0.012	-0.001	43.348	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	GLU	-1	-0.830	-0.902	43.273	0.005	0.005	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.760	-0.865	43.585	0.003	0.003	0.000	0.000	0.000	0.000
353	A	361	GLU	-1	-0.816	-0.871	45.387	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	ASP	-1	-0.764	-0.851	47.978	0.007	0.007	0.000	0.000	0.000	0.000
355	A	363	VAL	0	-0.025	-0.017	49.883	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	VAL	0	-0.015	-0.012	49.084	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	THR	0	-0.054	-0.031	52.345	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	ILE	0	0.010	-0.003	48.823	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	LEU	0	-0.047	-0.017	52.957	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	368	LYS	1	0.862	0.916	54.092	-0.015	-0.015	0.000	0.000	0.000	0.000
361	A	369	LYS	1	0.849	0.931	50.942	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)