FMO DATABASE

FMODB ID: 986Y2

Calculation Name: 5I7N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I7N

Chain ID: A

ChEMBL ID:

UniProt ID: B1MM63

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4700397.759068
FMO2-HF: Nuclear repulsion	4576967.614993
FMO2-HF: Total energy	-123430.144076
FMO2-MP2: Total energy	-123789.207975

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.124	0.724	0.034	-0.68	-1.202	0.001

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	11	GLU	-1	-0.772	-0.908	3.889	-1.029	0.190	0.002	-0.498	-0.723	0.001
4	A	12	ALA	0	-0.026	0.002	3.343	-0.151	0.393	0.033	-0.176	-0.402	0.000
5	A	13	ARG	1	0.874	0.934	4.940	1.109	1.194	-0.001	-0.006	-0.077	0.000
6	A	14	VAL	0	-0.004	0.016	7.771	0.124	0.124	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.002	0.004	9.806	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	16	HIS	0	0.022	0.033	12.135	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	17	TYR	0	-0.055	-0.047	13.835	0.030	0.030	0.000	0.000	0.000	0.000
10	A	18	TYR	0	-0.049	-0.047	17.635	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	19	GLN	0	0.045	0.008	20.620	0.012	0.012	0.000	0.000	0.000	0.000
12	A	20	MET	0	-0.007	0.002	24.366	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.912	-0.961	26.800	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.043	-0.021	29.287	0.006	0.006	0.000	0.000	0.000	0.000
15	A	23	PRO	0	-0.006	0.016	31.112	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	24	TYR	0	0.001	-0.013	32.679	0.000	0.000	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.027	0.019	34.606	0.004	0.004	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.028	-0.016	36.811	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.044	0.022	39.146	0.001	0.001	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.880	0.903	42.038	0.005	0.005	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.759	-0.857	44.618	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.842	0.911	36.886	0.016	0.016	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.010	0.007	39.923	0.001	0.001	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.824	0.893	41.171	0.002	0.002	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.854	-0.909	39.628	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	34	TYR	0	0.045	0.015	32.453	0.003	0.003	0.000	0.000	0.000	0.000
27	A	35	ALA	0	0.005	-0.003	39.069	0.002	0.002	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.864	0.922	41.291	0.004	0.004	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.027	-0.007	38.461	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.039	-0.017	35.939	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	GLN	0	-0.085	-0.051	38.999	0.004	0.004	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.780	-0.878	40.783	0.018	0.018	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.001	-0.020	42.834	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	42	HIS	0	0.017	0.043	44.529	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	43	PRO	0	0.063	0.010	46.371	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.017	0.006	44.909	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	45	HIS	1	0.758	0.865	40.953	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	46	TRP	0	-0.055	-0.042	44.750	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.818	-0.915	48.014	0.003	0.003	0.000	0.000	0.000	0.000
40	A	48	ALA	0	0.002	-0.002	49.932	0.001	0.001	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.018	0.003	50.944	0.000	0.000	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.067	0.022	51.266	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.050	-0.020	47.450	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.005	0.005	49.095	0.001	0.001	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.934	-0.962	51.385	0.010	0.010	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.067	-0.030	47.263	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	GLY	0	-0.001	0.005	47.951	0.002	0.002	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.069	-0.062	42.908	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.008	-0.009	45.568	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.003	-0.002	46.260	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.032	-0.010	44.183	0.001	0.001	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.046	0.028	40.487	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.019	0.012	37.181	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	62	PRO	0	-0.016	-0.012	37.269	0.003	0.003	0.000	0.000	0.000	0.000
55	A	63	LEU	0	0.025	0.023	33.450	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	THR	0	0.032	-0.002	31.816	0.002	0.002	0.000	0.000	0.000	0.000
57	A	65	PHE	0	-0.038	0.010	31.840	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.017	-0.016	29.633	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.012	-0.036	27.968	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	68	THR	0	0.005	0.019	28.345	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.027	-0.001	29.796	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.046	0.030	25.177	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	71	MET	0	-0.014	0.000	24.620	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.019	0.014	24.617	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	73	CYS	0	-0.042	-0.028	24.639	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	74	ASN	0	0.026	0.012	20.565	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.771	0.855	20.088	0.093	0.093	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.933	0.973	18.722	0.100	0.100	0.000	0.000	0.000	0.000
69	A	77	MET	0	-0.030	-0.001	15.540	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	78	PHE	0	0.009	-0.019	15.451	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.797	-0.853	16.222	-0.147	-0.147	0.000	0.000	0.000	0.000
72	A	80	SER	0	-0.042	-0.007	15.157	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.058	-0.020	12.134	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.019	-0.008	10.864	-0.143	-0.143	0.000	0.000	0.000	0.000
75	A	83	VAL	0	-0.007	-0.009	8.020	0.016	0.016	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.021	-0.011	8.991	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	85	TYR	0	-0.082	-0.068	8.929	0.028	0.028	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.833	-0.914	13.681	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.012	-0.019	17.318	0.017	0.017	0.000	0.000	0.000	0.000
80	A	88	TYR	0	0.011	-0.013	14.246	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.008	0.008	18.987	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	GLN	0	-0.004	-0.032	20.207	0.012	0.012	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.031	-0.023	19.610	0.006	0.006	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.886	-0.924	20.787	0.186	0.186	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.705	-0.812	22.394	0.042	0.042	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.054	-0.035	24.327	0.006	0.006	0.000	0.000	0.000	0.000
87	A	95	PHE	0	0.058	0.029	26.013	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.899	-0.951	26.367	0.078	0.078	0.000	0.000	0.000	0.000
89	A	97	GLN	0	-0.048	-0.035	30.236	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	98	HIS	0	-0.001	0.021	29.099	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	99	ARG	1	0.759	0.839	34.203	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	100	PRO	0	0.001	0.013	36.248	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	101	ILE	0	-0.004	0.017	33.455	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.006	-0.006	38.116	0.001	0.001	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.041	-0.029	41.051	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.017	-0.003	42.240	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	ASP	-1	-0.762	-0.841	37.870	0.003	0.003	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.927	-0.974	37.040	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.043	-0.021	32.862	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	HIS	0	0.036	0.005	30.569	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	109	ILE	0	0.003	-0.001	26.035	0.006	0.006	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.768	-0.828	23.149	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.014	0.010	18.912	0.009	0.009	0.000	0.000	0.000	0.000
104	A	112	GLU	-1	-0.815	-0.881	16.966	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.002	0.007	10.457	0.032	0.032	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.003	-0.018	13.264	0.009	0.009	0.000	0.000	0.000	0.000
107	A	115	SER	0	-0.012	-0.004	11.181	0.064	0.064	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.014	0.003	7.859	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.885	0.944	8.600	0.020	0.020	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.917	0.951	7.709	-0.708	-0.708	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.036	-0.029	10.211	0.025	0.025	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.037	-0.024	13.793	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.003	0.007	13.072	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.998	1.008	13.092	-0.222	-0.222	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.742	-0.841	9.247	0.600	0.600	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.041	-0.027	11.663	-0.108	-0.108	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.018	0.024	11.482	0.070	0.070	0.000	0.000	0.000	0.000
118	A	126	THR	0	-0.042	-0.028	13.648	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.021	0.012	14.995	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.030	-0.018	17.480	0.026	0.026	0.000	0.000	0.000	0.000
121	A	129	ASN	0	-0.011	-0.016	20.348	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	130	THR	0	-0.076	-0.060	23.454	0.013	0.013	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.028	0.009	26.346	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.010	-0.012	29.407	0.007	0.007	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.753	-0.867	31.965	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	MET	0	0.016	0.012	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.055	-0.009	38.067	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	136	GLY	0	-0.027	-0.006	34.544	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.879	-0.939	33.874	0.017	0.017	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.898	0.949	24.869	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.030	0.007	31.765	0.005	0.005	0.000	0.000	0.000	0.000
132	A	140	HIS	0	0.006	0.016	29.125	0.004	0.004	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.023	-0.037	24.839	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.022	0.004	24.715	0.005	0.005	0.000	0.000	0.000	0.000
135	A	143	HIS	1	0.807	0.873	21.059	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	144	THR	0	0.015	-0.002	20.796	0.008	0.008	0.000	0.000	0.000	0.000
137	A	145	THR	0	-0.035	-0.002	17.094	0.015	0.015	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.006	0.002	16.345	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	147	VAL	0	-0.040	-0.016	15.294	0.042	0.042	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.022	0.002	13.677	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.060	-0.023	14.578	0.034	0.034	0.000	0.000	0.000	0.000
142	A	150	THR	0	-0.010	-0.039	12.701	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.011	0.002	15.568	0.026	0.026	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.970	-0.983	16.071	-0.089	-0.089	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.891	-0.912	15.404	0.037	0.037	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.047	-0.018	19.279	0.014	0.014	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.005	-0.002	22.628	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.016	0.000	24.848	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.005	0.010	25.218	0.005	0.005	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.015	-0.012	24.684	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	MET	0	0.035	0.020	20.806	0.009	0.009	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.024	-0.005	24.256	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	ALA	0	0.001	-0.001	26.928	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	VAL	0	0.021	0.001	24.862	0.004	0.004	0.000	0.000	0.000	0.000
155	A	163	GLN	0	0.024	-0.009	24.007	0.003	0.003	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.880	0.961	27.401	0.054	0.054	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.006	-0.007	30.652	0.004	0.004	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.048	-0.011	25.535	0.003	0.003	0.000	0.000	0.000	0.000
159	A	167	MET	0	-0.036	-0.008	30.602	0.002	0.002	0.000	0.000	0.000	0.000
160	A	168	HIS	0	-0.022	-0.019	30.996	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	169	ASP	-1	-0.850	-0.919	28.508	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.045	-0.019	29.820	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.911	-0.923	24.535	-0.112	-0.112	0.000	0.000	0.000	0.000
164	A	181	SER	0	-0.009	-0.015	15.235	0.002	0.002	0.000	0.000	0.000	0.000
165	A	182	TYR	0	-0.013	-0.030	9.644	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	183	ILE	0	0.014	0.006	13.100	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	184	LYS	1	0.789	0.888	8.787	0.339	0.339	0.000	0.000	0.000	0.000
168	A	185	THR	0	-0.006	-0.012	13.172	0.024	0.024	0.000	0.000	0.000	0.000
169	A	186	VAL	0	0.007	-0.006	14.428	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	187	ARG	1	0.780	0.859	17.087	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	188	PRO	0	-0.018	-0.007	20.073	0.006	0.006	0.000	0.000	0.000	0.000
172	A	189	ALA	0	-0.014	-0.005	23.113	0.009	0.009	0.000	0.000	0.000	0.000
173	A	190	GLY	0	0.016	0.000	24.402	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-0.966	-0.968	26.897	0.028	0.028	0.000	0.000	0.000	0.000
175	A	192	VAL	0	-0.029	-0.030	26.701	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	193	ARG	1	0.920	0.957	30.009	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	194	VAL	0	-0.031	-0.009	30.139	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	195	ALA	0	0.029	0.035	32.791	0.000	0.000	0.000	0.000	0.000	0.000
179	A	196	GLN	0	0.028	0.009	35.649	0.005	0.005	0.000	0.000	0.000	0.000
180	A	197	ASP	-1	-0.763	-0.880	38.362	0.020	0.020	0.000	0.000	0.000	0.000
181	A	198	THR	0	-0.072	-0.046	40.828	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.008	-0.006	43.239	0.000	0.000	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.767	0.886	42.865	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	201	ASN	0	0.005	-0.010	45.968	0.003	0.003	0.000	0.000	0.000	0.000
185	A	202	PRO	0	-0.018	0.005	44.557	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	203	GLY	0	0.035	0.003	46.425	0.000	0.000	0.000	0.000	0.000	0.000
187	A	204	THR	0	-0.062	-0.047	44.453	0.000	0.000	0.000	0.000	0.000	0.000
188	A	205	PRO	0	0.036	0.024	47.395	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	206	SER	0	0.054	0.031	48.905	0.001	0.001	0.000	0.000	0.000	0.000
190	A	207	PHE	0	-0.014	-0.022	44.762	0.001	0.001	0.000	0.000	0.000	0.000
191	A	208	ASP	-1	-0.811	-0.861	48.996	0.029	0.029	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.870	-0.917	51.706	0.025	0.025	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.028	0.004	46.497	0.000	0.000	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.783	0.861	48.169	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	212	VAL	0	-0.020	-0.012	42.662	0.001	0.001	0.000	0.000	0.000	0.000
196	A	213	GLY	0	-0.027	-0.016	44.102	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	214	ASP	-1	-0.801	-0.893	45.399	0.035	0.035	0.000	0.000	0.000	0.000
198	A	215	GLU	-1	-0.881	-0.940	44.184	0.046	0.046	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.042	-0.013	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	217	PRO	0	-0.018	-0.017	45.330	0.001	0.001	0.000	0.000	0.000	0.000
201	A	218	VAL	0	-0.004	0.003	44.350	0.000	0.000	0.000	0.000	0.000	0.000
202	A	219	HIS	0	-0.008	0.007	43.509	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	220	HIS	1	0.774	0.836	43.738	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	221	THR	0	0.034	0.024	40.779	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	222	ARG	1	0.830	0.911	41.198	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	223	LEU	0	-0.003	0.013	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	224	SER	0	0.009	-0.021	40.594	0.000	0.000	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.824	0.847	37.883	0.001	0.001	0.000	0.000	0.000	0.000
209	A	226	GLY	0	0.036	0.025	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	227	ASP	-1	-0.805	-0.872	39.569	0.004	0.004	0.000	0.000	0.000	0.000
211	A	228	LEU	0	-0.017	0.007	34.311	0.000	0.000	0.000	0.000	0.000	0.000
212	A	229	VAL	0	0.033	0.020	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	230	ASN	0	-0.015	0.003	37.709	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	231	TYR	0	0.032	-0.011	31.597	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	232	ALA	0	-0.017	-0.002	33.112	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.006	0.013	33.742	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	234	VAL	0	-0.082	-0.030	36.268	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	235	ALA	0	-0.001	-0.015	31.884	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	236	GLY	0	0.039	0.028	30.957	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.828	-0.918	27.952	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.023	-0.001	28.252	0.004	0.004	0.000	0.000	0.000	0.000
222	A	239	ASN	0	0.024	0.011	24.572	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	240	PRO	0	0.089	0.030	27.990	0.007	0.007	0.000	0.000	0.000	0.000
224	A	241	ILE	0	-0.019	0.010	25.666	0.005	0.005	0.000	0.000	0.000	0.000
225	A	242	HIS	1	0.761	0.866	27.966	0.012	0.012	0.000	0.000	0.000	0.000
226	A	243	TRP	0	-0.047	-0.044	32.014	0.004	0.004	0.000	0.000	0.000	0.000
227	A	244	ASP	-1	-0.822	-0.903	33.326	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	245	GLU	-1	-0.828	-0.900	33.391	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	246	GLU	-1	-0.958	-0.973	34.000	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	247	ILE	0	0.032	0.000	28.614	0.000	0.000	0.000	0.000	0.000	0.000
231	A	248	ALA	0	-0.030	-0.007	29.127	0.000	0.000	0.000	0.000	0.000	0.000
232	A	249	LYS	1	0.786	0.896	29.285	0.002	0.002	0.000	0.000	0.000	0.000
233	A	250	LEU	0	-0.019	0.008	28.695	0.002	0.002	0.000	0.000	0.000	0.000
234	A	251	ALA	0	-0.007	0.004	25.194	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	252	GLY	0	0.014	0.014	25.174	0.006	0.006	0.000	0.000	0.000	0.000
236	A	253	LEU	0	-0.057	-0.016	26.510	0.010	0.010	0.000	0.000	0.000	0.000
237	A	254	PRO	0	-0.024	-0.017	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	255	ASP	-1	-0.797	-0.927	32.522	0.000	0.000	0.000	0.000	0.000	0.000
239	A	256	VAL	0	0.028	0.028	32.192	0.002	0.002	0.000	0.000	0.000	0.000
240	A	257	ILE	0	-0.032	-0.004	27.213	0.005	0.005	0.000	0.000	0.000	0.000
241	A	258	ALA	0	0.041	0.011	31.620	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	259	HIS	0	-0.015	-0.003	29.416	0.007	0.007	0.000	0.000	0.000	0.000
243	A	260	GLY	0	0.036	0.022	27.817	0.003	0.003	0.000	0.000	0.000	0.000
244	A	261	MET	0	0.053	0.037	25.535	0.005	0.005	0.000	0.000	0.000	0.000
245	A	262	LEU	0	0.014	0.042	30.023	0.001	0.001	0.000	0.000	0.000	0.000
246	A	263	THR	0	-0.064	-0.047	31.242	0.003	0.003	0.000	0.000	0.000	0.000
247	A	264	MET	0	-0.034	-0.008	26.506	0.001	0.001	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.077	0.050	32.701	0.001	0.001	0.000	0.000	0.000	0.000
249	A	266	LEU	0	-0.007	-0.008	35.418	0.000	0.000	0.000	0.000	0.000	0.000
250	A	267	GLY	0	-0.010	-0.004	36.068	0.000	0.000	0.000	0.000	0.000	0.000
251	A	268	ALA	0	-0.007	-0.006	35.598	0.001	0.001	0.000	0.000	0.000	0.000
252	A	269	GLY	0	0.051	0.032	37.518	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	270	PHE	0	-0.040	-0.019	39.724	0.000	0.000	0.000	0.000	0.000	0.000
254	A	271	PHE	0	0.033	0.001	39.165	0.000	0.000	0.000	0.000	0.000	0.000
255	A	272	SER	0	-0.028	-0.013	41.154	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	273	ALA	0	-0.018	-0.011	42.995	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	274	TRP	0	-0.037	-0.006	42.866	0.000	0.000	0.000	0.000	0.000	0.000
258	A	275	SER	0	-0.029	-0.022	42.975	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	276	GLY	0	0.069	0.034	45.281	0.000	0.000	0.000	0.000	0.000	0.000
260	A	277	ASP	-1	-0.715	-0.839	44.188	0.019	0.019	0.000	0.000	0.000	0.000
261	A	278	PRO	0	-0.007	-0.019	40.449	0.003	0.003	0.000	0.000	0.000	0.000
262	A	279	GLY	0	-0.002	-0.002	39.421	0.002	0.002	0.000	0.000	0.000	0.000
263	A	280	ALA	0	0.000	0.013	40.364	0.001	0.001	0.000	0.000	0.000	0.000
264	A	281	VAL	0	-0.044	-0.014	35.450	0.003	0.003	0.000	0.000	0.000	0.000
265	A	282	THR	0	0.048	0.028	35.183	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	283	ARG	1	0.936	0.968	26.388	-0.088	-0.088	0.000	0.000	0.000	0.000
267	A	284	TYR	0	-0.019	-0.036	31.145	0.001	0.001	0.000	0.000	0.000	0.000
268	A	285	ALA	0	-0.027	-0.003	27.634	0.002	0.002	0.000	0.000	0.000	0.000
269	A	286	VAL	0	0.015	0.003	27.599	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	287	ARG	1	0.817	0.895	21.019	-0.179	-0.179	0.000	0.000	0.000	0.000
271	A	288	LEU	0	0.026	0.020	25.296	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.077	-0.045	26.077	0.010	0.010	0.000	0.000	0.000	0.000
273	A	290	ALA	0	-0.003	0.010	27.150	0.000	0.000	0.000	0.000	0.000	0.000
274	A	291	PRO	0	0.040	0.020	27.761	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	292	ALA	0	0.022	-0.005	29.709	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	293	ILE	0	-0.021	-0.009	32.835	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	294	VAL	0	-0.038	-0.009	34.492	0.001	0.001	0.000	0.000	0.000	0.000
278	A	295	SER	0	0.019	0.020	37.208	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	296	ALA	0	0.014	-0.009	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	297	ALA	0	-0.050	-0.014	42.063	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	298	GLU	-1	-0.866	-0.929	43.111	0.013	0.013	0.000	0.000	0.000	0.000
282	A	299	GLY	0	-0.014	0.013	40.998	0.001	0.001	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.018	-0.011	37.733	0.002	0.002	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.810	-0.899	39.813	0.019	0.019	0.000	0.000	0.000	0.000
285	A	302	ILE	0	-0.035	-0.010	35.892	0.003	0.003	0.000	0.000	0.000	0.000
286	A	303	GLU	-1	-0.825	-0.884	39.682	0.032	0.032	0.000	0.000	0.000	0.000
287	A	304	PHE	0	0.006	-0.018	36.220	0.004	0.004	0.000	0.000	0.000	0.000
288	A	305	GLY	0	0.066	0.023	39.831	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	306	GLY	0	0.028	0.006	39.606	0.002	0.002	0.000	0.000	0.000	0.000
290	A	307	LYS	1	0.805	0.906	39.885	-0.050	-0.050	0.000	0.000	0.000	0.000
291	A	308	ILE	0	0.023	0.025	39.947	0.004	0.004	0.000	0.000	0.000	0.000
292	A	309	LYS	1	0.918	0.962	33.315	-0.087	-0.087	0.000	0.000	0.000	0.000
293	A	310	SER	0	-0.022	-0.031	38.378	0.002	0.002	0.000	0.000	0.000	0.000
294	A	311	LEU	0	0.025	0.019	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	312	ASP	-1	-0.766	-0.850	41.124	0.049	0.049	0.000	0.000	0.000	0.000
296	A	313	PRO	0	-0.010	-0.004	43.099	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	314	GLN	0	-0.105	-0.062	42.347	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	315	THR	0	-0.040	-0.039	40.433	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	316	ARG	1	0.767	0.857	43.650	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	317	THR	0	-0.003	0.001	40.010	0.000	0.000	0.000	0.000	0.000	0.000
301	A	318	GLY	0	0.054	0.005	40.316	0.000	0.000	0.000	0.000	0.000	0.000
302	A	319	ILE	0	-0.087	-0.022	34.174	0.001	0.001	0.000	0.000	0.000	0.000
303	A	320	VAL	0	0.023	0.014	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	321	VAL	0	-0.033	-0.011	34.842	0.003	0.003	0.000	0.000	0.000	0.000
305	A	322	VAL	0	0.032	0.018	35.256	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	323	THR	0	-0.068	-0.038	34.881	0.005	0.005	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.072	0.041	34.399	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	325	LYS	1	0.850	0.918	35.050	-0.034	-0.034	0.000	0.000	0.000	0.000
309	A	326	ALA	0	0.089	0.045	36.580	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	327	SER	0	-0.017	-0.023	37.283	0.002	0.002	0.000	0.000	0.000	0.000
311	A	328	GLY	0	0.022	0.024	38.652	0.000	0.000	0.000	0.000	0.000	0.000
312	A	329	LYS	1	0.913	0.973	33.253	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	330	LYS	1	0.968	0.982	32.343	-0.078	-0.078	0.000	0.000	0.000	0.000
314	A	331	ILE	0	0.017	0.013	31.625	0.001	0.001	0.000	0.000	0.000	0.000
315	A	332	PHE	0	-0.013	-0.005	30.163	0.004	0.004	0.000	0.000	0.000	0.000
316	A	333	GLY	0	-0.015	-0.021	28.142	0.001	0.001	0.000	0.000	0.000	0.000
317	A	334	LEU	0	-0.064	-0.036	27.837	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.040	0.021	28.785	0.004	0.004	0.000	0.000	0.000	0.000
319	A	336	THR	0	-0.082	-0.046	31.027	0.000	0.000	0.000	0.000	0.000	0.000
320	A	337	MET	0	0.042	0.050	32.729	0.000	0.000	0.000	0.000	0.000	0.000
321	A	338	SER	0	-0.045	-0.028	33.967	0.004	0.004	0.000	0.000	0.000	0.000
322	A	339	VAL	0	0.000	0.003	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	340	ARG	1	0.866	0.939	39.514	-0.026	-0.026	0.000	0.000	0.000	0.000
324	A	341	PHE	0	-0.005	0.003	42.463	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	342	SER	0	0.016	0.003	46.012	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)