FMO DATABASE

FMODB ID: 6N72Z

Calculation Name: 3I7A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I7A

Chain ID: A

ChEMBL ID:

UniProt ID: A1S4A6

Base Structure: X-ray

Registration Date: 2023-06-22

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3808298.782831
FMO2-HF: Nuclear repulsion	3700038.021903
FMO2-HF: Total energy	-108260.760928
FMO2-MP2: Total energy	-108577.068276

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:1:MET)

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

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.
-7.783	-1.82	0.397	-2.143	-4.216	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.029

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	3	ASN	0	0.047	0.001	3.588	-3.142	-1.011	0.002	-0.831	-1.302	0.003
4	A	4	GLU	-1	-0.815	-0.918	2.792	-3.038	-0.840	0.234	-0.841	-1.592	-0.004
5	A	5	HIS	0	-0.085	-0.039	2.802	-1.218	0.138	0.164	-0.446	-1.074	0.000
6	A	6	GLN	0	0.018	-0.001	4.926	-0.412	-0.276	-0.001	-0.017	-0.118	0.000
7	A	7	LEU	0	0.041	0.030	7.277	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.002	0.007	6.735	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.036	-0.021	7.802	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.006	-0.008	10.309	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.048	0.028	12.830	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.008	-0.003	11.486	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.776	0.864	14.093	0.096	0.096	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.888	0.930	16.450	0.044	0.044	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.027	0.004	16.256	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.868	0.913	15.186	0.214	0.214	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.877	-0.914	19.610	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.962	-0.967	22.007	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.029	-0.019	21.823	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.047	-0.013	17.991	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.005	0.006	22.304	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.013	-0.001	22.790	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.004	0.009	25.440	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.027	0.008	28.397	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.008	0.011	31.950	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.035	0.015	33.243	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.781	-0.888	36.276	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.009	0.000	39.107	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.030	0.014	36.913	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.042	-0.004	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.930	0.941	40.049	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.004	-0.001	41.878	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.016	0.010	37.466	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.919	-0.968	42.120	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.106	-0.042	44.950	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.021	-0.034	44.498	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.006	0.019	45.667	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.839	0.918	46.313	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.013	-0.005	49.999	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.863	-0.924	52.499	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.043	0.004	50.143	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.003	-0.029	52.483	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.035	-0.002	50.260	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.970	0.989	51.705	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.043	0.035	52.454	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.048	0.030	46.693	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.003	-0.005	48.443	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.963	-0.964	50.161	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.048	0.023	46.129	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.037	-0.023	44.435	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.030	-0.017	46.540	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.117	-0.057	47.924	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.864	-0.921	42.026	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.011	-0.007	45.075	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.017	0.009	40.523	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.023	0.016	38.611	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.023	-0.004	41.959	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.036	-0.021	43.824	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.802	0.894	36.579	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.036	0.015	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.042	-0.022	43.291	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.852	0.934	40.203	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.029	0.018	39.487	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.027	-0.004	42.281	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.034	45.568	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.007	0.005	41.910	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.057	0.013	42.286	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.031	0.002	38.344	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.033	-0.038	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.055	-0.014	45.438	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.970	0.979	47.816	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.023	-0.014	50.371	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.003	0.012	52.754	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.055	0.030	51.168	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.034	-0.018	50.181	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.847	-0.927	51.457	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.028	0.001	52.306	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.110	0.047	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.026	0.012	50.117	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.043	-0.037	52.534	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.013	0.018	47.450	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.037	0.006	47.040	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.093	-0.055	48.723	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.801	0.905	48.101	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.027	0.004	43.679	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.029	0.021	46.312	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.019	-0.021	46.314	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.024	-0.009	44.995	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.054	0.044	42.108	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.008	0.007	41.481	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.959	0.979	37.619	0.042	0.042	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.028	0.000	36.513	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.019	0.034	36.932	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.008	-0.002	38.507	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.028	-0.033	34.154	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.013	-0.034	33.785	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.045	-0.016	34.170	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.007	-0.001	35.967	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.030	-0.011	30.480	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.813	-0.880	31.102	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.046	-0.029	31.491	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.006	-0.010	28.962	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.030	-0.010	24.340	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.005	-0.011	27.788	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.010	-0.036	23.969	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.010	-0.011	26.301	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.017	-0.001	21.911	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.881	-0.957	23.246	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.061	-0.017	17.189	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.022	-0.021	18.255	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.009	-0.002	20.127	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.862	-0.917	19.554	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.016	-0.002	16.600	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.030	-0.004	19.940	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.883	-0.936	22.874	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.908	-0.924	19.252	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.013	0.008	19.952	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	TRP	0	0.042	0.043	22.772	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.949	0.963	23.776	0.030	0.030	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.043	-0.038	22.746	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.013	-0.025	25.494	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.000	0.024	27.131	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.830	-0.900	28.415	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.003	0.005	25.184	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.024	-0.027	28.629	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.021	-0.001	31.231	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.030	0.016	30.980	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.002	-0.004	30.281	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.037	-0.033	32.313	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.032	-0.013	35.621	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.018	0.005	32.202	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.020	0.000	35.646	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.042	-0.006	37.247	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.015	0.002	38.959	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.024	0.006	36.814	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.023	0.010	39.744	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.892	0.961	41.996	0.030	0.030	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.911	0.965	40.762	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.069	-0.026	39.560	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.028	0.021	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.034	-0.035	44.918	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.001	-0.006	39.206	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.022	-0.007	39.710	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.009	0.013	34.708	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.000	-0.004	37.729	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.068	0.004	37.188	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.784	-0.872	37.091	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.033	-0.007	33.608	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.003	-0.001	31.325	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.005	-0.025	32.142	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.008	0.009	31.813	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.013	-0.011	28.786	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.011	-0.004	27.670	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.011	0.007	27.799	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.007	-0.001	27.015	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	HIS	1	0.778	0.870	22.348	0.069	0.069	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.006	-0.010	21.379	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.008	0.004	22.233	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.002	-0.003	19.995	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.002	-0.015	18.749	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.029	0.026	19.821	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.006	0.006	20.309	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.035	-0.010	14.775	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.016	0.003	17.509	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.014	0.006	19.465	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.837	-0.911	17.452	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.036	-0.023	16.075	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.870	-0.917	17.313	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.064	-0.013	20.688	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.097	-0.050	16.832	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.069	0.037	16.221	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.892	-0.954	15.525	0.073	0.073	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.063	-0.031	12.082	0.035	0.035	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.027	0.001	11.035	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	-0.006	7.184	0.065	0.065	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.009	-0.030	8.753	0.032	0.032	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.098	0.051	11.198	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.788	-0.881	10.579	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.031	-0.010	4.464	0.210	0.291	-0.001	-0.004	-0.075	0.000
180	A	180	LEU	0	0.048	0.035	8.987	0.017	0.017	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.776	0.844	12.279	0.051	0.051	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.038	-0.025	7.688	0.019	0.019	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.014	-0.008	9.613	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.024	0.012	10.919	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.844	0.906	11.057	0.085	0.085	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.856	0.953	5.657	-0.399	-0.338	-0.001	-0.004	-0.055	0.000
187	A	187	MET	0	0.008	0.000	11.164	-0.051	-0.051	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.026	-0.002	13.498	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.051	0.036	16.027	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.009	-0.019	14.145	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.031	0.019	16.128	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.070	0.031	19.061	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.854	0.924	20.757	0.138	0.138	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.029	-0.017	21.632	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.041	0.021	23.062	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.032	0.025	25.284	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.906	0.949	24.445	0.096	0.096	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.085	-0.038	27.591	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.047	-0.050	29.196	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.951	-0.963	31.166	-0.054	-0.054	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.025	-0.021	29.936	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.043	0.029	31.618	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.036	-0.010	29.560	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.891	-0.942	28.883	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.019	0.000	28.587	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.031	-0.017	25.633	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.873	-0.907	24.455	-0.108	-0.108	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.011	-0.005	23.825	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.017	-0.014	21.955	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.868	-0.908	19.657	-0.158	-0.158	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.832	0.905	18.182	0.166	0.166	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.007	0.017	19.056	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.015	0.013	16.931	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.897	-0.936	16.619	-0.221	-0.221	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.009	-0.018	17.229	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.061	-0.035	16.634	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.063	-0.028	19.764	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.002	-0.012	21.476	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.049	0.045	25.094	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.912	-0.961	28.224	-0.086	-0.086	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.049	-0.027	31.498	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.015	0.009	31.705	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.011	-0.005	30.795	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.036	0.005	30.353	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.007	0.005	23.593	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.751	-0.864	26.855	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.009	-0.005	28.590	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.019	0.019	24.880	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.801	0.886	21.412	0.124	0.124	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.016	0.009	24.969	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.043	0.030	27.645	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.037	0.028	22.810	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.051	-0.037	20.907	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.020	-0.001	24.866	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.001	-0.018	26.527	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.066	-0.026	23.956	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.743	-0.820	20.850	-0.077	-0.077	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.062	-0.015	18.424	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.881	0.936	17.840	0.063	0.063	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.048	0.008	19.063	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.027	-0.015	21.410	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.006	-0.008	22.668	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.881	-0.929	21.962	-0.074	-0.074	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.025	0.007	24.859	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.855	-0.948	26.359	-0.046	-0.046	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.049	-0.024	24.904	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.907	0.949	18.883	0.114	0.114	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.028	0.007	25.678	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.762	-0.851	28.767	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.041	-0.010	25.986	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.010	-0.021	25.535	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.023	0.032	30.838	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.761	0.847	32.678	0.061	0.061	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.775	0.889	29.897	0.081	0.081	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.030	-0.018	34.196	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.033	-0.025	31.159	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.043	-0.013	35.153	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.009	-0.022	31.099	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.010	-0.027	33.215	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.030	-0.003	34.299	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.898	-0.957	36.062	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.859	-0.894	37.100	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.054	-0.014	32.378	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.003	0.004	36.541	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.059	-0.027	39.315	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.858	-0.947	41.379	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.064	-0.031	43.076	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.003	0.011	33.765	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.036	0.022	37.389	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.900	-0.937	39.730	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.061	-0.059	40.289	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.072	-0.059	31.993	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	HIS	0	0.043	0.010	36.922	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.031	-0.002	38.841	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.003	-0.004	36.268	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.905	0.959	32.200	0.028	0.028	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.033	0.016	36.103	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.140	-0.082	38.694	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.060	0.004	34.578	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.850	-0.885	33.486	-0.024	-0.024	0.000	0.000	0.000	0.000

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