FMO DATABASE

FMODB ID: 2JRQR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3807004.246245
FMO2-HF: Nuclear repulsion	3698744.599318
FMO2-HF: Total energy	-108259.646927
FMO2-MP2: Total energy	-108575.949423

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.
-20.722	-11.445	3.577	-5.805	-7.049	-0.051

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 : 0.032 / q_NPA : 0.022

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	0.032	0.000	3.509	-3.313	-1.188	0.005	-0.850	-1.279	0.004
4	A	4	GLU	-1	-0.806	-0.907	2.219	-16.136	-10.484	3.440	-4.510	-4.582	-0.055
5	A	5	HIS	0	-0.064	-0.026	2.853	-1.153	0.156	0.134	-0.428	-1.015	0.000
6	A	6	GLN	0	-0.007	-0.015	4.987	-0.419	-0.294	-0.001	-0.015	-0.110	0.000
7	A	7	LEU	0	0.045	0.032	7.602	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.011	0.002	7.304	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.040	-0.021	7.855	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.001	-0.010	10.312	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.052	0.028	12.931	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.006	-0.003	11.321	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.804	0.884	14.179	0.049	0.049	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.943	0.973	16.452	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.016	0.011	16.549	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.864	0.912	15.544	0.164	0.164	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.869	-0.923	19.638	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.979	-0.973	22.071	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.022	-0.013	21.902	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.056	-0.023	18.229	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.017	0.015	22.491	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.001	-0.009	23.042	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.008	0.012	25.718	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.034	0.010	28.652	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.008	0.008	32.237	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.032	0.011	33.587	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.816	-0.924	36.540	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.020	-0.007	39.293	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.034	0.016	37.288	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.035	-0.005	38.121	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.975	0.980	40.346	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.013	0.006	42.214	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.029	0.016	37.896	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.944	-0.978	42.411	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.109	-0.038	45.224	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.020	-0.036	44.791	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.005	0.020	45.924	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.908	0.970	46.574	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.013	0.003	50.257	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.913	-0.967	52.751	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.042	0.000	50.597	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.010	-0.013	52.779	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.038	-0.001	50.646	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.970	0.992	52.059	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.020	-0.001	52.909	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.050	0.032	47.063	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.004	-0.004	48.798	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-1.013	-1.007	50.490	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.048	0.033	46.376	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.053	-0.033	44.681	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.020	-0.014	46.605	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.057	-0.021	48.036	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.865	-0.921	42.177	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.011	-0.005	45.071	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.018	0.008	40.394	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.023	0.021	38.606	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.013	-0.010	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.023	-0.013	43.685	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.822	0.912	36.910	0.026	0.026	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.046	0.019	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.039	-0.020	43.437	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.884	0.954	40.155	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.025	0.023	39.644	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.019	0.009	42.490	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.030	45.971	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.016	-0.014	42.097	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.056	0.010	42.656	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.031	0.001	38.823	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.028	-0.037	41.442	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.054	-0.012	45.850	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.970	0.984	48.251	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.030	-0.028	50.802	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.006	0.011	52.962	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.049	0.026	51.235	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.027	-0.015	50.357	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.858	-0.933	51.443	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.038	-0.023	52.261	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.109	0.046	46.892	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.036	0.020	50.489	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.038	-0.018	52.924	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.007	0.016	47.704	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.044	0.005	47.353	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.089	-0.053	49.108	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.810	0.906	48.624	0.021	0.021	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.028	0.006	44.033	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.032	0.023	46.679	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.014	-0.022	46.665	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.047	-0.021	45.472	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.074	0.060	42.266	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.011	0.004	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.956	0.979	38.053	0.037	0.037	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.037	0.020	36.907	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.025	0.030	37.296	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.003	38.894	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.026	-0.035	34.498	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.009	-0.015	34.165	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.043	-0.018	34.519	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.007	0.001	36.273	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.038	-0.015	30.717	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.840	-0.915	31.120	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.047	-0.025	31.426	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.017	-0.018	28.933	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.031	-0.011	24.540	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.006	-0.003	27.695	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.007	-0.025	23.686	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.042	-0.022	26.062	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.019	0.013	21.782	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.888	-0.963	23.018	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.047	-0.011	17.247	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.023	-0.016	18.085	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.005	-0.009	19.908	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.902	-0.937	19.467	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.005	-0.003	16.276	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.031	-0.007	19.509	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.889	-0.942	22.566	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.909	-0.937	18.640	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.017	0.005	19.874	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	TRP	0	0.047	0.036	22.781	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.970	0.970	23.111	0.055	0.055	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.041	-0.021	22.753	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.003	-0.006	25.484	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.005	0.019	27.204	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.824	-0.868	28.305	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.008	0.006	25.698	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.013	-0.013	29.074	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.025	0.003	31.660	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.035	0.011	31.460	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.000	-0.003	30.705	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.037	-0.032	32.723	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.045	-0.023	36.028	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.014	0.006	32.503	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.013	0.002	36.081	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.033	0.002	37.621	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.014	0.003	39.419	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.011	-0.001	37.428	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.037	0.005	40.097	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.895	0.961	42.340	0.031	0.031	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.910	0.964	41.898	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.067	-0.022	40.337	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.032	0.023	43.197	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.032	-0.038	45.206	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.003	0.006	39.557	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.019	-0.005	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.016	0.007	34.960	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.019	-0.003	38.054	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.051	-0.003	37.533	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.800	-0.903	37.466	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.025	-0.006	33.843	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.000	-0.001	31.657	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.002	-0.011	32.521	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.012	0.003	32.200	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.021	-0.012	28.997	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.007	-0.009	28.044	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.007	0.005	28.211	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.001	0.005	27.481	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	HIS	1	0.757	0.852	22.833	0.077	0.077	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.018	-0.004	21.602	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.014	0.004	22.555	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.001	-0.003	20.334	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.001	-0.010	18.733	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.017	0.016	19.791	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.008	0.002	20.582	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.030	-0.006	14.781	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.009	0.003	17.582	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.023	0.019	19.270	0.012	0.012	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.887	-0.955	17.494	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.047	-0.030	15.839	0.016	0.016	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.892	-0.936	17.244	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.054	-0.007	20.712	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.094	-0.042	17.156	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.071	0.041	16.376	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.910	-0.974	15.696	0.146	0.146	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.078	-0.038	12.373	0.062	0.062	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.025	0.004	11.234	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.062	7.321	0.072	0.072	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.014	-0.021	8.585	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.098	0.051	11.099	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.884	-0.944	9.696	-0.301	-0.301	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.035	0.054	4.701	0.225	0.291	-0.001	-0.002	-0.063	0.000
180	A	180	LEU	0	0.044	0.037	8.587	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.818	0.886	11.922	0.134	0.134	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.045	-0.017	7.493	0.083	0.083	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.021	0.004	9.218	0.034	0.034	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.021	0.012	10.873	0.020	0.020	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.903	0.941	11.625	0.223	0.223	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.884	0.955	5.450	-0.166	-0.166	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.014	0.006	11.549	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.028	-0.011	13.814	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.053	0.036	16.350	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.004	-0.019	14.393	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.028	0.020	16.345	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.071	0.030	19.314	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.891	0.958	20.980	0.113	0.113	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.037	-0.022	21.850	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.044	0.027	23.314	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.023	0.031	25.548	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.905	0.947	24.656	0.077	0.077	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.087	-0.046	27.795	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.031	-0.039	29.388	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.951	-0.965	31.376	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.027	-0.019	30.187	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.040	0.023	31.841	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.041	-0.016	29.774	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.901	-0.940	29.107	-0.058	-0.058	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.009	0.000	28.806	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.035	-0.021	25.928	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.859	-0.902	24.716	-0.096	-0.096	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.017	-0.004	24.089	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.014	-0.017	22.242	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.963	-0.976	19.872	-0.131	-0.131	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.899	0.944	18.610	0.135	0.135	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.011	0.020	19.823	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.013	0.010	17.334	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.897	-0.934	16.891	-0.185	-0.185	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.015	-0.021	17.428	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.067	-0.039	16.826	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.067	-0.029	19.954	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.000	-0.016	21.668	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.045	0.043	25.306	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.906	-0.963	28.409	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.065	-0.035	31.673	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.025	0.010	31.938	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.017	-0.008	31.087	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.044	0.012	30.692	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.002	0.007	23.753	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.738	-0.862	27.190	-0.076	-0.076	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.006	-0.007	28.940	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.019	0.021	25.215	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.810	0.892	21.765	0.111	0.111	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.011	0.008	25.343	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.045	0.029	28.028	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.031	0.025	23.163	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.047	-0.039	21.338	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.014	-0.002	25.288	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.002	-0.011	26.641	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.072	-0.030	23.996	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.747	-0.851	21.110	-0.100	-0.100	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.067	-0.021	18.769	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.889	0.951	18.043	0.106	0.106	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.052	0.010	19.389	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.025	-0.017	21.689	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.012	-0.010	22.702	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.893	-0.933	22.144	-0.089	-0.089	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.037	0.000	25.193	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.861	-0.953	26.722	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.030	-0.006	25.486	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.902	0.945	19.051	0.118	0.118	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.020	0.004	26.008	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.831	-0.912	29.118	-0.059	-0.059	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.040	-0.012	26.286	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.015	-0.027	25.895	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.027	0.038	31.150	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.846	0.916	32.875	0.062	0.062	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.774	0.896	30.021	0.076	0.076	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.023	-0.014	34.466	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.038	-0.026	31.522	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.045	-0.010	35.489	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.006	-0.021	31.605	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.018	-0.007	33.593	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.040	0.002	34.692	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.891	-0.956	36.457	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.868	-0.916	37.512	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.052	0.002	32.658	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.005	0.006	36.964	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.074	-0.058	39.626	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.863	-0.939	41.745	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.074	-0.038	43.451	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.002	0.013	34.222	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.037	0.021	37.306	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.890	-0.935	39.888	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.036	-0.056	40.348	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.122	-0.099	31.733	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	HIS	0	0.045	0.007	36.673	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.028	0.012	38.835	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.001	-0.007	36.652	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.940	0.979	32.066	0.039	0.039	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.030	0.015	36.095	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.154	-0.100	38.661	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.056	0.008	34.554	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.873	-0.896	34.024	-0.032	-0.032	0.000	0.000	0.000	0.000

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