FMO DATABASE

FMODB ID: GYYY1

Calculation Name: 4AIB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AIB

Chain ID: A

ChEMBL ID:

UniProt ID: Q58P26

Base Structure: X-ray

Registration Date: 2023-09-27

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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5239941.651975
FMO2-HF: Nuclear repulsion	5102164.432908
FMO2-HF: Total energy	-137777.219067
FMO2-MP2: Total energy	-138175.094511

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:5:SER)

Summations of interaction energy for fragment #1(A:5: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.
-13.857	-8.303	5.401	-4.228	-6.723	-0.026

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.012

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	7	GLU	-1	-0.809	-0.925	2.538	-11.960	-8.826	3.820	-2.941	-4.012	-0.028
4	A	8	VAL	0	-0.005	-0.004	2.371	-0.303	1.586	1.584	-1.202	-2.271	0.002
5	A	9	LYS	1	0.852	0.927	4.122	1.098	1.376	0.000	-0.062	-0.216	0.000
6	A	10	GLU	-1	-0.914	-0.971	5.748	-0.842	-0.842	0.000	0.000	0.000	0.000
7	A	11	PHE	0	0.005	0.004	7.146	0.503	0.503	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.024	0.010	8.261	0.357	0.357	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.006	-0.012	9.919	0.259	0.259	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.051	-0.020	11.731	0.189	0.189	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.025	0.020	12.025	0.114	0.114	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.021	-0.017	11.990	0.089	0.089	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.086	-0.038	15.695	0.067	0.067	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.065	-0.023	17.479	0.068	0.068	0.000	0.000	0.000	0.000
15	A	19	PHE	0	-0.055	-0.024	17.673	0.027	0.027	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.860	-0.910	21.238	-0.187	-0.187	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.039	-0.040	23.597	0.004	0.004	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.954	-0.983	24.512	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	23	ASN	0	-0.059	-0.039	23.984	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.013	0.022	20.439	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.011	0.009	19.218	0.027	0.027	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.015	0.005	20.239	0.007	0.007	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.049	0.006	16.774	0.041	0.041	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.074	-0.014	11.979	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	29	TRP	0	0.024	0.008	12.849	0.032	0.032	0.000	0.000	0.000	0.000
26	A	30	ILE	0	0.001	0.002	7.564	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	31	PHE	0	-0.010	-0.021	9.289	0.034	0.034	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.800	-0.901	4.296	-4.276	-4.182	-0.001	-0.016	-0.077	0.000
29	A	33	THR	0	-0.016	-0.015	7.614	0.302	0.302	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.757	-0.880	7.032	-1.941	-1.941	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.035	-0.008	6.939	0.264	0.264	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.035	-0.017	7.449	0.426	0.426	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.901	-0.961	11.152	-0.690	-0.690	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.881	0.929	7.230	1.720	1.720	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.031	-0.005	11.225	0.182	0.182	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.028	0.011	12.768	0.097	0.097	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.921	-0.964	13.200	-0.366	-0.366	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.843	0.914	13.203	-0.316	-0.316	0.000	0.000	0.000	0.000
39	A	43	TRP	0	-0.025	-0.026	16.080	0.053	0.053	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.883	0.935	18.729	0.181	0.181	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.864	0.951	18.142	-0.088	-0.088	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.050	-0.038	18.540	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	47	MET	0	-0.036	-0.012	22.000	0.022	0.022	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.006	0.009	24.107	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.081	-0.054	25.949	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.011	0.003	25.857	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.815	0.898	24.982	0.092	0.092	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.026	-0.007	20.815	0.011	0.011	0.000	0.000	0.000	0.000
49	A	53	CYS	0	-0.017	0.001	23.310	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.019	0.019	18.005	0.019	0.019	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.039	0.029	22.023	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.007	-0.002	21.944	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.960	0.981	22.972	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	58	CYS	0	-0.155	-0.057	19.229	0.021	0.021	0.000	0.000	0.000	0.000
55	A	59	ASN	0	-0.015	-0.046	16.338	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.042	0.036	19.527	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.809	-0.900	17.146	-0.367	-0.367	0.000	0.000	0.000	0.000
58	A	62	PRO	0	0.053	0.013	19.450	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	63	HIS	1	0.868	0.931	16.622	0.401	0.401	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.022	0.023	13.927	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.001	0.004	16.761	0.005	0.005	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.852	0.933	20.198	0.263	0.263	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.037	0.017	13.447	0.010	0.010	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.016	-0.006	15.770	0.006	0.006	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.018	0.017	18.588	0.021	0.021	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.932	-0.977	20.326	-0.328	-0.328	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.037	0.002	15.547	0.008	0.008	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.012	-0.016	20.099	0.025	0.025	0.000	0.000	0.000	0.000
69	A	73	CYS	0	-0.104	-0.042	19.761	0.033	0.033	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.032	0.008	22.718	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	75	PHE	0	-0.023	-0.029	23.176	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.795	-0.867	25.448	0.013	0.013	0.000	0.000	0.000	0.000
73	A	77	CYS	0	-0.041	-0.001	26.533	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.048	0.018	28.933	0.007	0.007	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.076	-0.073	30.286	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.049	0.009	32.099	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.015	-0.018	30.716	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.762	-0.853	26.761	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.012	0.004	28.572	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.859	0.904	31.052	0.061	0.061	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.864	-0.926	24.008	-0.144	-0.144	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.015	0.004	25.666	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.019	-0.021	27.712	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.933	-0.957	29.713	-0.119	-0.119	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.089	-0.033	23.587	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.033	-0.012	27.338	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.037	-0.001	23.214	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.029	0.001	29.099	0.016	0.016	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.065	0.010	31.434	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.854	-0.899	33.704	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.869	-0.905	28.330	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.060	-0.016	29.132	0.003	0.003	0.000	0.000	0.000	0.000
93	A	97	THR	0	-0.016	-0.005	29.447	0.006	0.006	0.000	0.000	0.000	0.000
94	A	98	TYR	0	-0.022	-0.025	31.018	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	SER	0	0.016	-0.028	29.264	0.004	0.004	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.078	-0.044	32.023	0.011	0.011	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.018	-0.008	34.745	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	102	PHE	0	-0.021	-0.009	37.421	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.817	0.911	37.434	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	104	PRO	0	-0.023	-0.013	38.406	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	TYR	0	0.048	0.009	41.360	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.007	-0.018	41.768	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	GLN	0	0.064	0.030	36.228	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.027	0.026	39.413	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.033	-0.022	41.057	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.844	-0.922	38.864	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.027	0.013	37.470	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	112	SER	0	0.006	0.005	38.724	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	HIS	0	-0.080	-0.038	41.632	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.039	-0.019	35.770	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	GLY	0	-0.006	0.012	37.805	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.028	-0.012	33.822	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.035	-0.036	36.844	0.009	0.009	0.000	0.000	0.000	0.000
114	A	118	HIS	1	0.803	0.883	34.674	0.039	0.039	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.015	0.002	35.500	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.007	0.010	32.569	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.024	-0.022	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.848	-0.947	38.522	0.043	0.043	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.040	0.023	41.028	0.002	0.002	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.069	0.017	44.482	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.859	-0.920	46.520	0.010	0.010	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.728	-0.845	41.069	0.004	0.004	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.017	0.019	44.762	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.055	-0.035	46.400	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.765	0.871	43.803	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	130	ILE	0	0.017	-0.003	41.553	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.001	-0.001	45.702	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.858	0.947	49.152	0.002	0.002	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.050	-0.038	46.607	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	ALA	0	0.014	0.013	44.047	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.031	0.019	45.103	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.909	0.946	45.536	0.030	0.030	0.000	0.000	0.000	0.000
133	A	137	MET	0	-0.034	0.013	39.703	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	GLY	0	0.013	0.021	40.540	0.004	0.004	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.008	-0.013	39.705	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.018	0.000	32.921	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	ILE	0	-0.009	-0.008	38.581	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.930	0.978	32.067	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	143	ILE	0	-0.023	-0.014	36.628	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	MET	0	-0.033	-0.011	36.013	0.006	0.006	0.000	0.000	0.000	0.000
141	A	157	LYS	1	0.977	0.985	33.635	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	158	PHE	0	-0.078	-0.058	33.837	0.008	0.008	0.000	0.000	0.000	0.000
143	A	159	GLY	0	0.027	0.017	36.233	0.007	0.007	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.006	0.010	37.935	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	161	HIS	0	-0.006	-0.005	41.351	0.006	0.006	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.878	-0.951	43.256	0.063	0.063	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.899	-0.944	45.087	0.045	0.045	0.000	0.000	0.000	0.000
148	A	164	GLU	-1	-0.858	-0.936	44.938	0.043	0.043	0.000	0.000	0.000	0.000
149	A	165	VAL	0	-0.012	-0.012	43.227	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.913	-0.961	45.875	0.028	0.028	0.000	0.000	0.000	0.000
151	A	167	ILE	0	-0.030	-0.013	49.352	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	168	VAL	0	0.003	0.003	44.294	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	169	LEU	0	0.032	0.012	44.761	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.845	0.909	48.017	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.755	-0.863	49.565	0.008	0.008	0.000	0.000	0.000	0.000
156	A	172	ILE	0	-0.010	-0.019	44.491	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.856	0.930	48.739	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.909	-0.938	51.519	0.009	0.009	0.000	0.000	0.000	0.000
159	A	175	LYS	1	0.783	0.884	50.641	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	176	GLY	0	-0.038	0.000	51.992	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	177	LEU	0	-0.017	-0.006	46.598	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	178	ASN	0	-0.025	-0.010	44.303	0.003	0.003	0.000	0.000	0.000	0.000
163	A	179	LEU	0	0.008	0.001	42.066	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	ASP	-1	-0.763	-0.854	37.839	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	181	GLY	0	-0.019	-0.028	38.546	0.000	0.000	0.000	0.000	0.000	0.000
166	A	182	VAL	0	-0.043	-0.004	37.157	0.001	0.001	0.000	0.000	0.000	0.000
167	A	183	HIS	0	0.050	0.027	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	184	PHE	0	-0.014	0.005	30.599	0.002	0.002	0.000	0.000	0.000	0.000
169	A	185	HIS	0	-0.022	-0.020	26.467	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	186	VAL	0	-0.020	0.014	27.111	0.000	0.000	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.034	0.026	28.290	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	188	SER	0	-0.019	-0.037	24.978	0.005	0.005	0.000	0.000	0.000	0.000
173	A	189	ASP	-1	-0.960	-0.972	24.994	0.208	0.208	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.013	0.001	24.467	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	191	HIS	0	-0.017	-0.011	22.129	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	192	ASN	0	-0.015	-0.009	25.169	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	193	SER	0	0.107	0.032	27.070	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.899	-0.926	28.358	0.136	0.136	0.000	0.000	0.000	0.000
179	A	195	VAL	0	-0.029	-0.015	29.858	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	196	PHE	0	0.049	0.015	26.090	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	197	THR	0	0.009	-0.009	31.041	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.949	0.979	33.581	-0.112	-0.112	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.003	0.005	33.264	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	200	LEU	0	0.053	0.030	31.033	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	201	THR	0	-0.008	-0.014	35.219	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	202	LYS	1	0.809	0.899	38.349	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	203	ALA	0	0.030	0.019	36.628	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.847	0.931	38.625	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	205	ASN	0	0.013	-0.006	40.346	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	206	THR	0	-0.004	-0.006	41.132	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	207	VAL	0	-0.024	-0.004	39.886	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	208	THR	0	0.028	0.012	42.974	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.026	0.007	46.085	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.038	0.007	44.851	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	211	GLU	-1	-0.810	-0.906	44.845	0.011	0.011	0.000	0.000	0.000	0.000
196	A	212	GLN	0	-0.041	-0.014	48.095	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	PHE	0	-0.040	-0.010	49.537	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.028	-0.004	51.135	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	215	MET	0	-0.026	0.005	46.368	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.901	0.935	45.205	0.004	0.004	0.000	0.000	0.000	0.000
201	A	217	PRO	0	0.027	0.040	40.937	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	218	TYR	0	-0.045	-0.058	36.844	0.002	0.002	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.008	0.021	32.759	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	220	ILE	0	-0.028	-0.015	33.133	0.005	0.005	0.000	0.000	0.000	0.000
205	A	221	ASP	-1	-0.784	-0.905	29.252	0.020	0.020	0.000	0.000	0.000	0.000
206	A	222	ILE	0	-0.040	-0.034	26.285	0.008	0.008	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.032	0.034	28.106	0.016	0.016	0.000	0.000	0.000	0.000
208	A	224	GLY	0	0.034	0.023	24.183	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	225	GLY	0	-0.039	-0.020	23.316	0.008	0.008	0.000	0.000	0.000	0.000
210	A	226	PHE	0	0.066	0.028	19.713	0.025	0.025	0.000	0.000	0.000	0.000
211	A	227	SER	0	-0.091	-0.061	16.012	0.017	0.017	0.000	0.000	0.000	0.000
212	A	228	GLN	0	0.011	0.012	17.729	0.092	0.092	0.000	0.000	0.000	0.000
213	A	229	VAL	0	0.006	0.013	20.499	0.009	0.009	0.000	0.000	0.000	0.000
214	A	230	ALA	0	-0.009	-0.011	17.704	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	231	PRO	0	0.047	0.041	17.648	0.043	0.043	0.000	0.000	0.000	0.000
216	A	232	PHE	0	-0.031	-0.028	17.308	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.734	-0.848	16.883	0.206	0.206	0.000	0.000	0.000	0.000
218	A	234	GLU	-1	-0.919	-0.968	20.372	0.267	0.267	0.000	0.000	0.000	0.000
219	A	235	PHE	0	-0.027	-0.016	21.921	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.027	0.008	21.808	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.020	0.013	23.815	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	238	THR	0	-0.046	-0.025	26.321	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	239	ILE	0	0.023	0.024	25.352	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	240	GLU	-1	-0.772	-0.871	27.276	0.020	0.020	0.000	0.000	0.000	0.000
225	A	241	LYS	1	0.762	0.866	29.223	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	242	THR	0	0.003	-0.019	31.868	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	243	ILE	0	-0.039	-0.014	31.063	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.853	0.915	30.981	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	245	GLU	-1	-0.814	-0.885	35.835	0.079	0.079	0.000	0.000	0.000	0.000
230	A	246	LEU	0	-0.043	-0.011	36.117	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	247	GLU	-1	-0.934	-0.949	38.993	0.028	0.028	0.000	0.000	0.000	0.000
232	A	248	PHE	0	-0.008	-0.005	36.046	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	249	PRO	0	-0.008	-0.002	39.786	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	250	GLU	-1	-0.881	-0.932	40.007	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	251	ARG	1	0.813	0.893	39.575	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	252	THR	0	-0.073	-0.049	37.152	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.805	0.894	33.139	0.015	0.015	0.000	0.000	0.000	0.000
238	A	254	PHE	0	0.049	0.018	30.422	0.005	0.005	0.000	0.000	0.000	0.000
239	A	255	ILE	0	0.002	0.005	28.033	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	256	ALA	0	0.020	0.015	24.452	0.015	0.015	0.000	0.000	0.000	0.000
241	A	257	GLU	-1	-0.762	-0.906	24.886	0.026	0.026	0.000	0.000	0.000	0.000
242	A	258	PRO	0	-0.074	-0.028	19.430	0.024	0.024	0.000	0.000	0.000	0.000
243	A	259	GLY	0	0.058	0.021	19.831	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	260	ARG	1	0.977	0.958	16.539	-0.354	-0.354	0.000	0.000	0.000	0.000
245	A	261	TYR	0	-0.080	-0.055	15.314	0.071	0.071	0.000	0.000	0.000	0.000
246	A	262	MET	0	0.016	0.017	13.914	0.009	0.009	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.027	0.008	13.230	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	264	SER	0	-0.063	-0.024	11.783	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	265	ASN	0	-0.025	-0.017	7.380	0.366	0.366	0.000	0.000	0.000	0.000
250	A	266	ALA	0	0.039	0.040	7.638	-0.347	-0.347	0.000	0.000	0.000	0.000
251	A	267	PHE	0	0.003	0.000	9.614	-0.242	-0.242	0.000	0.000	0.000	0.000
252	A	268	HIS	0	0.005	0.006	4.631	0.894	1.006	-0.001	-0.004	-0.106	0.000
253	A	269	LEU	0	-0.014	0.010	9.028	-0.172	-0.172	0.000	0.000	0.000	0.000
254	A	270	VAL	0	0.009	0.007	9.521	0.139	0.139	0.000	0.000	0.000	0.000
255	A	271	SER	0	0.024	0.011	11.844	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	272	SER	0	-0.004	0.001	14.882	0.034	0.034	0.000	0.000	0.000	0.000
257	A	273	LEU	0	-0.009	-0.015	17.596	0.037	0.037	0.000	0.000	0.000	0.000
258	A	274	HIS	0	0.041	0.010	20.075	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	275	GLY	0	0.013	-0.001	23.596	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	276	LYS	1	0.818	0.900	23.583	-0.115	-0.115	0.000	0.000	0.000	0.000
261	A	277	ARG	1	0.817	0.880	25.762	-0.148	-0.148	0.000	0.000	0.000	0.000
262	A	278	VAL	0	-0.005	0.009	27.001	0.020	0.020	0.000	0.000	0.000	0.000
263	A	279	ARG	1	0.928	0.955	28.796	-0.163	-0.163	0.000	0.000	0.000	0.000
264	A	280	ILE	0	0.014	-0.005	30.062	0.017	0.017	0.000	0.000	0.000	0.000
265	A	281	GLN	0	0.008	0.007	31.576	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	282	ASN	0	-0.007	-0.013	32.169	0.001	0.001	0.000	0.000	0.000	0.000
267	A	283	GLY	0	0.022	0.021	34.154	0.005	0.005	0.000	0.000	0.000	0.000
268	A	284	LYS	1	0.925	0.967	25.093	-0.299	-0.299	0.000	0.000	0.000	0.000
269	A	285	LYS	1	0.803	0.909	26.422	-0.184	-0.184	0.000	0.000	0.000	0.000
270	A	286	GLN	0	0.003	0.014	25.503	0.002	0.002	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.055	-0.039	22.993	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	288	GLU	-1	-0.730	-0.795	23.002	0.188	0.188	0.000	0.000	0.000	0.000
273	A	289	TYR	0	0.056	0.013	20.357	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	290	THR	0	-0.014	-0.008	22.372	0.013	0.013	0.000	0.000	0.000	0.000
275	A	291	SER	0	0.031	0.010	17.649	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	292	GLY	0	0.006	-0.011	19.284	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	293	ASP	-1	-0.790	-0.936	20.321	0.039	0.039	0.000	0.000	0.000	0.000
278	A	294	GLY	0	-0.071	-0.035	22.678	0.002	0.002	0.000	0.000	0.000	0.000
279	A	295	LEU	0	-0.006	-0.019	25.319	0.012	0.012	0.000	0.000	0.000	0.000
280	A	296	HIS	0	0.016	0.009	26.702	0.009	0.009	0.000	0.000	0.000	0.000
281	A	309	LYS	1	0.999	1.003	12.606	-1.101	-1.101	0.000	0.000	0.000	0.000
282	A	310	SER	0	-0.082	-0.062	10.914	-0.056	-0.056	0.000	0.000	0.000	0.000
283	A	311	CYS	0	-0.019	0.001	9.586	0.071	0.071	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.841	-0.916	6.684	2.274	2.274	0.000	0.000	0.000	0.000
285	A	313	CYS	0	-0.018	-0.005	10.009	-0.206	-0.206	0.000	0.000	0.000	0.000
286	A	314	ILE	0	-0.009	-0.001	6.554	0.030	0.030	0.000	0.000	0.000	0.000
287	A	315	THR	0	0.018	-0.008	9.993	-0.089	-0.089	0.000	0.000	0.000	0.000
288	A	316	GLN	0	-0.116	-0.054	13.431	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.957	0.989	11.753	-0.355	-0.355	0.000	0.000	0.000	0.000
290	A	318	VAL	0	0.036	0.017	12.017	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	319	ASN	0	-0.051	-0.045	14.713	0.010	0.010	0.000	0.000	0.000	0.000
292	A	320	GLU	-1	-0.870	-0.937	16.744	0.554	0.554	0.000	0.000	0.000	0.000
293	A	321	ASN	0	-0.003	0.013	18.412	0.025	0.025	0.000	0.000	0.000	0.000
294	A	322	THR	0	-0.037	-0.027	17.615	-0.051	-0.051	0.000	0.000	0.000	0.000
295	A	323	LYS	1	0.872	0.930	20.211	-0.224	-0.224	0.000	0.000	0.000	0.000
296	A	324	MET	0	0.050	0.038	15.744	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	325	TYR	0	-0.020	-0.027	20.357	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	326	GLU	-1	-0.833	-0.906	20.438	0.356	0.356	0.000	0.000	0.000	0.000
299	A	327	SER	0	-0.041	-0.024	18.872	-0.059	-0.059	0.000	0.000	0.000	0.000
300	A	328	ILE	0	-0.043	-0.017	20.267	0.042	0.042	0.000	0.000	0.000	0.000
301	A	329	ILE	0	0.006	0.005	16.118	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	330	TYR	0	-0.116	-0.118	20.305	0.013	0.013	0.000	0.000	0.000	0.000
303	A	331	GLY	0	-0.053	0.115	21.287	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	332	PRO	0	0.009	-0.007	21.607	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	333	SER	0	0.045	-0.024	18.904	0.014	0.014	0.000	0.000	0.000	0.000
306	A	334	CYS	0	0.025	0.003	20.859	0.003	0.003	0.000	0.000	0.000	0.000
307	A	335	ASN	0	-0.095	-0.048	20.590	0.006	0.006	0.000	0.000	0.000	0.000
308	A	336	GLY	0	0.011	0.009	20.539	0.039	0.039	0.000	0.000	0.000	0.000
309	A	337	SER	0	0.018	0.020	21.511	0.015	0.015	0.000	0.000	0.000	0.000
310	A	338	ASP	-1	-0.892	-0.927	22.751	0.170	0.170	0.000	0.000	0.000	0.000
311	A	339	LYS	1	0.854	0.904	22.850	-0.282	-0.282	0.000	0.000	0.000	0.000
312	A	340	VAL	0	0.017	0.040	17.783	0.019	0.019	0.000	0.000	0.000	0.000
313	A	341	ALA	0	-0.006	-0.008	16.210	0.064	0.064	0.000	0.000	0.000	0.000
314	A	342	THR	0	-0.067	-0.033	18.212	-0.065	-0.065	0.000	0.000	0.000	0.000
315	A	343	GLN	0	0.016	0.010	11.928	0.016	0.016	0.000	0.000	0.000	0.000
316	A	344	GLU	-1	-0.884	-0.936	16.994	0.421	0.421	0.000	0.000	0.000	0.000
317	A	345	LEU	0	-0.005	-0.015	13.266	0.094	0.094	0.000	0.000	0.000	0.000
318	A	346	PRO	0	0.019	0.024	15.473	-0.047	-0.047	0.000	0.000	0.000	0.000
319	A	347	GLU	-1	-0.843	-0.913	18.359	0.154	0.154	0.000	0.000	0.000	0.000
320	A	348	MET	0	-0.018	0.001	16.427	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	349	GLU	-1	-0.922	-0.975	19.964	0.023	0.023	0.000	0.000	0.000	0.000
322	A	350	PRO	0	-0.036	-0.033	20.889	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	351	GLY	0	0.040	0.037	21.234	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	352	LYS	1	0.898	0.945	17.921	-0.059	-0.059	0.000	0.000	0.000	0.000
325	A	353	ASP	-1	-0.781	-0.865	16.557	0.069	0.069	0.000	0.000	0.000	0.000
326	A	354	TRP	0	0.029	0.006	13.390	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	355	LEU	0	-0.034	-0.025	11.929	0.075	0.075	0.000	0.000	0.000	0.000
328	A	356	LEU	0	0.011	0.015	4.601	-0.196	-0.149	-0.001	-0.003	-0.041	0.000
329	A	357	PHE	0	-0.004	-0.032	8.732	0.352	0.352	0.000	0.000	0.000	0.000
330	A	358	PRO	0	-0.016	-0.013	5.139	-0.217	-0.217	0.000	0.000	0.000	0.000
331	A	359	ASN	0	-0.034	-0.014	6.468	-0.192	-0.192	0.000	0.000	0.000	0.000
332	A	360	MET	0	-0.025	-0.011	8.883	0.040	0.040	0.000	0.000	0.000	0.000
333	A	361	GLY	0	0.053	0.037	12.220	-0.064	-0.064	0.000	0.000	0.000	0.000
334	A	362	ALA	0	-0.005	-0.015	14.287	-0.028	-0.028	0.000	0.000	0.000	0.000
335	A	363	TYR	0	-0.039	-0.021	16.095	0.044	0.044	0.000	0.000	0.000	0.000
336	A	364	THR	0	-0.003	-0.006	16.269	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	365	ILE	0	0.007	0.020	16.945	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	379	HIS	0	0.007	0.004	19.083	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	380	VAL	0	0.005	0.000	18.095	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	381	ILE	0	-0.008	-0.009	14.190	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	382	TYR	0	0.010	0.007	13.174	0.014	0.014	0.000	0.000	0.000	0.000
342	A	383	THR	0	-0.013	-0.017	11.973	-0.049	-0.049	0.000	0.000	0.000	0.000
343	A	384	LEU	0	-0.013	0.011	4.968	0.096	0.096	0.000	0.000	0.000	0.000
344	A	385	PRO	0	-0.036	-0.009	8.637	0.143	0.143	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.022	0.016	8.796	-0.263	-0.263	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)