FMO DATABASE

FMODB ID: 3J5NL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4688652.825299
FMO2-HF: Nuclear repulsion	4565223.677017
FMO2-HF: Total energy	-123429.148282
FMO2-MP2: Total energy	-123788.164079

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.
-2.141	0.256	0.063	-0.932	-1.526	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 : 0.010 / q_NPA : -0.010

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	-0.865	-0.939	3.382	-1.560	0.267	0.032	-0.784	-1.074	0.001
4	A	12	ALA	0	-0.031	0.002	3.271	-0.394	0.104	0.032	-0.140	-0.389	0.000
5	A	13	ARG	1	0.913	0.945	4.686	0.954	1.026	-0.001	-0.008	-0.063	0.000
6	A	14	VAL	0	0.017	0.024	7.511	0.041	0.041	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.012	0.000	9.535	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	16	HIS	0	-0.008	0.012	12.030	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	17	TYR	0	-0.017	-0.037	13.714	0.024	0.024	0.000	0.000	0.000	0.000
10	A	18	TYR	0	-0.063	-0.053	17.499	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	19	GLN	0	0.041	0.007	20.538	0.011	0.011	0.000	0.000	0.000	0.000
12	A	20	MET	0	-0.034	-0.012	24.218	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.900	-0.945	26.700	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.081	-0.035	29.412	0.005	0.005	0.000	0.000	0.000	0.000
15	A	23	PRO	0	-0.002	0.009	31.285	0.000	0.000	0.000	0.000	0.000	0.000
16	A	24	TYR	0	0.009	-0.007	32.466	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.025	0.013	34.372	0.003	0.003	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.019	-0.005	36.514	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.047	0.025	38.857	0.000	0.000	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.916	0.940	42.019	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.804	-0.913	44.593	0.002	0.002	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.846	0.919	36.733	0.005	0.005	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.004	0.006	39.838	0.001	0.001	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.825	0.912	41.297	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.875	-0.927	40.116	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	34	TYR	0	0.008	-0.006	33.823	0.000	0.000	0.000	0.000	0.000	0.000
27	A	35	ALA	0	0.017	0.002	39.302	0.002	0.002	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.938	0.965	41.558	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.001	0.015	38.571	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.071	-0.032	36.330	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	GLN	0	-0.078	-0.042	39.436	0.003	0.003	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.840	-0.918	41.170	0.024	0.024	0.000	0.000	0.000	0.000
33	A	41	TYR	0	-0.001	-0.018	43.330	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	42	HIS	0	0.037	0.058	45.017	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	43	PRO	0	0.092	0.021	46.815	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.005	-0.001	45.332	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	45	HIS	1	0.796	0.891	41.032	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	46	TRP	0	-0.045	-0.035	44.920	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.852	-0.931	48.020	0.008	0.008	0.000	0.000	0.000	0.000
40	A	48	ALA	0	0.001	-0.019	49.678	0.001	0.001	0.000	0.000	0.000	0.000
41	A	49	ALA	0	0.014	0.014	50.718	0.001	0.001	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.052	0.033	51.072	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.036	-0.027	47.163	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	ALA	0	-0.012	0.000	49.008	0.001	0.001	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.919	-0.946	51.204	0.014	0.014	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.087	-0.040	47.365	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	GLY	0	-0.009	-0.003	48.163	0.002	0.002	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.078	-0.056	42.896	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.002	-0.005	45.429	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.028	0.007	46.042	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.044	-0.015	43.979	0.001	0.001	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.050	0.028	40.729	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.023	0.021	37.332	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	62	PRO	0	-0.026	-0.023	37.645	0.003	0.003	0.000	0.000	0.000	0.000
55	A	63	LEU	0	0.055	0.039	33.421	0.000	0.000	0.000	0.000	0.000	0.000
56	A	64	THR	0	0.025	0.003	31.915	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	65	PHE	0	-0.008	0.019	32.142	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.006	-0.013	29.765	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.001	-0.019	28.116	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	68	THR	0	-0.003	0.009	28.399	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.020	-0.005	29.704	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.040	0.027	25.210	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	71	MET	0	-0.026	0.002	24.726	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.013	0.012	24.772	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	73	CYS	0	-0.032	-0.015	24.713	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	74	ASN	0	0.020	0.018	20.640	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.935	0.989	20.115	0.067	0.067	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.990	0.995	17.931	0.088	0.088	0.000	0.000	0.000	0.000
69	A	77	MET	0	-0.022	-0.008	15.139	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	78	PHE	0	0.004	-0.012	15.171	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.831	-0.887	16.325	-0.120	-0.120	0.000	0.000	0.000	0.000
72	A	80	SER	0	-0.068	-0.015	15.483	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.095	-0.047	12.000	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	82	VAL	0	0.000	-0.012	10.716	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	83	VAL	0	-0.007	0.002	7.803	0.018	0.018	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.007	-0.011	9.282	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	85	TYR	0	-0.086	-0.092	9.691	0.035	0.035	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.841	-0.916	13.974	-0.172	-0.172	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.036	-0.024	17.530	0.016	0.016	0.000	0.000	0.000	0.000
80	A	88	TYR	0	0.006	-0.013	14.604	0.005	0.005	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.017	-0.002	19.504	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.010	-0.023	20.901	0.011	0.011	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.022	-0.027	20.135	0.005	0.005	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-1.005	-1.019	21.865	0.169	0.169	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.717	-0.807	22.953	0.058	0.058	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.075	-0.038	24.657	0.005	0.005	0.000	0.000	0.000	0.000
87	A	95	PHE	0	0.030	0.010	26.381	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.905	-0.961	26.479	0.089	0.089	0.000	0.000	0.000	0.000
89	A	97	GLN	0	-0.059	-0.044	30.313	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	98	HIS	0	-0.028	0.024	29.591	0.001	0.001	0.000	0.000	0.000	0.000
91	A	99	ARG	1	0.814	0.892	34.268	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	100	PRO	0	-0.021	0.003	36.400	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ILE	0	0.006	0.017	33.386	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.001	-0.003	37.979	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.064	-0.040	40.697	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.018	-0.010	42.001	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	ASP	-1	-0.773	-0.859	37.696	0.014	0.014	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.928	-0.979	36.763	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.043	-0.028	32.531	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	HIS	0	0.048	0.024	29.996	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	109	ILE	0	0.008	0.001	25.754	0.006	0.006	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.787	-0.835	22.841	0.012	0.012	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.012	0.009	18.732	0.009	0.009	0.000	0.000	0.000	0.000
104	A	112	GLU	-1	-0.902	-0.959	16.174	0.064	0.064	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.027	-0.011	10.205	0.019	0.019	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.056	-0.039	13.283	0.027	0.027	0.000	0.000	0.000	0.000
107	A	115	SER	0	-0.002	-0.018	11.545	0.064	0.064	0.000	0.000	0.000	0.000
108	A	116	ILE	0	0.040	0.024	8.090	-0.123	-0.123	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.943	0.989	9.088	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.952	0.981	8.645	-0.499	-0.499	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.045	-0.031	11.000	0.022	0.022	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.036	-0.024	14.458	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	121	GLY	0	-0.014	-0.008	13.418	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	122	ARG	1	1.007	1.023	14.282	-0.198	-0.198	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.747	-0.826	9.550	0.428	0.428	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.065	-0.050	12.169	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.033	0.018	11.764	0.088	0.088	0.000	0.000	0.000	0.000
118	A	126	THR	0	-0.019	-0.009	13.999	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.035	0.036	15.416	0.007	0.007	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.020	-0.010	17.658	0.016	0.016	0.000	0.000	0.000	0.000
121	A	129	ASN	0	-0.001	-0.014	20.471	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	130	THR	0	-0.113	-0.077	23.452	0.010	0.010	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.026	0.007	26.152	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.021	-0.009	29.132	0.006	0.006	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.771	-0.881	31.719	0.012	0.012	0.000	0.000	0.000	0.000
126	A	134	MET	0	0.018	-0.002	35.194	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.056	-0.011	37.718	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	136	GLY	0	-0.033	-0.015	33.908	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.955	-0.982	33.384	0.029	0.029	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.921	0.958	25.056	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.043	0.006	31.565	0.004	0.004	0.000	0.000	0.000	0.000
132	A	140	HIS	0	-0.007	-0.002	28.773	0.004	0.004	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.012	-0.038	24.754	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.029	0.005	25.027	0.003	0.003	0.000	0.000	0.000	0.000
135	A	143	HIS	1	0.808	0.891	21.112	-0.106	-0.106	0.000	0.000	0.000	0.000
136	A	144	THR	0	0.026	-0.022	20.553	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	THR	0	-0.059	-0.028	17.421	0.007	0.007	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.007	0.004	16.675	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	147	VAL	0	-0.051	-0.023	16.101	0.041	0.041	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.015	0.004	14.294	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.037	-0.009	15.298	0.023	0.023	0.000	0.000	0.000	0.000
142	A	150	THR	0	-0.014	-0.033	12.472	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.044	0.024	15.578	0.021	0.021	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-1.006	-1.003	15.803	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.888	-0.925	15.791	0.020	0.020	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.056	-0.026	19.987	0.015	0.015	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.031	-0.018	22.969	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.031	-0.001	24.736	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	157	GLY	0	-0.012	-0.001	25.357	0.005	0.005	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.049	0.020	25.118	0.002	0.002	0.000	0.000	0.000	0.000
151	A	159	MET	0	0.050	0.030	21.019	0.008	0.008	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.021	-0.005	24.498	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	161	ALA	0	0.005	0.003	27.144	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	VAL	0	0.021	0.004	25.325	0.004	0.004	0.000	0.000	0.000	0.000
155	A	163	GLN	0	0.002	-0.015	24.237	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.879	0.953	27.619	0.052	0.052	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.012	-0.007	30.996	0.003	0.003	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.043	-0.007	25.621	0.003	0.003	0.000	0.000	0.000	0.000
159	A	167	MET	0	-0.019	-0.001	30.823	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	HIS	0	-0.030	-0.022	31.085	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	169	ASP	-1	-0.909	-0.962	29.136	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	170	VAL	0	-0.066	-0.032	29.171	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.945	-0.967	24.332	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	181	SER	0	0.000	-0.019	15.002	0.002	0.002	0.000	0.000	0.000	0.000
165	A	182	TYR	0	-0.029	-0.026	9.840	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	183	ILE	0	0.033	0.014	13.140	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	184	LYS	1	0.817	0.916	8.673	0.111	0.111	0.000	0.000	0.000	0.000
168	A	185	THR	0	-0.020	-0.013	13.343	0.015	0.015	0.000	0.000	0.000	0.000
169	A	186	VAL	0	0.010	-0.001	14.110	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	187	ARG	1	0.883	0.955	16.722	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	188	PRO	0	-0.022	-0.005	19.795	0.007	0.007	0.000	0.000	0.000	0.000
172	A	189	ALA	0	-0.001	-0.003	22.625	0.009	0.009	0.000	0.000	0.000	0.000
173	A	190	GLY	0	0.020	-0.002	24.307	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-0.977	-0.973	26.705	0.050	0.050	0.000	0.000	0.000	0.000
175	A	192	VAL	0	-0.035	-0.023	26.546	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	193	ARG	1	1.009	1.010	29.596	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	194	VAL	0	-0.042	-0.014	30.365	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	195	ALA	0	0.044	0.042	32.988	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	196	GLN	0	-0.002	-0.023	35.583	0.004	0.004	0.000	0.000	0.000	0.000
180	A	197	ASP	-1	-0.790	-0.905	38.263	0.026	0.026	0.000	0.000	0.000	0.000
181	A	198	THR	0	-0.096	-0.045	40.842	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	199	ALA	0	0.002	0.006	43.262	0.000	0.000	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.812	0.913	42.963	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	201	ASN	0	-0.012	-0.019	45.910	0.003	0.003	0.000	0.000	0.000	0.000
185	A	202	PRO	0	-0.036	-0.009	44.728	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	203	GLY	0	0.020	-0.011	46.724	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	204	THR	0	-0.053	-0.044	44.275	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	205	PRO	0	0.019	0.010	47.092	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	206	SER	0	0.066	0.045	48.923	0.002	0.002	0.000	0.000	0.000	0.000
190	A	207	PHE	0	0.008	-0.012	45.073	0.001	0.001	0.000	0.000	0.000	0.000
191	A	208	ASP	-1	-0.897	-0.950	49.153	0.032	0.032	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.946	-0.974	51.849	0.027	0.027	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.050	-0.008	46.775	0.000	0.000	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.869	0.924	48.368	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	212	VAL	0	-0.003	-0.006	43.202	0.001	0.001	0.000	0.000	0.000	0.000
196	A	213	GLY	0	-0.065	-0.041	44.214	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	214	ASP	-1	-0.801	-0.896	45.516	0.036	0.036	0.000	0.000	0.000	0.000
198	A	215	GLU	-1	-0.980	-1.002	45.043	0.043	0.043	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.048	-0.017	42.336	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	217	PRO	0	-0.008	-0.012	45.968	0.000	0.000	0.000	0.000	0.000	0.000
201	A	218	VAL	0	0.000	0.002	44.524	0.000	0.000	0.000	0.000	0.000	0.000
202	A	219	HIS	0	-0.020	0.004	43.955	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	220	HIS	1	0.798	0.878	43.841	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	221	THR	0	0.042	0.024	41.342	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	222	ARG	1	0.952	0.981	42.251	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	223	LEU	0	0.017	0.020	37.201	0.000	0.000	0.000	0.000	0.000	0.000
207	A	224	SER	0	-0.002	0.000	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.882	0.894	38.668	0.000	0.000	0.000	0.000	0.000	0.000
209	A	226	GLY	0	0.022	0.013	39.817	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	227	ASP	-1	-0.790	-0.890	40.003	0.008	0.008	0.000	0.000	0.000	0.000
211	A	228	LEU	0	-0.049	-0.013	35.116	0.000	0.000	0.000	0.000	0.000	0.000
212	A	229	VAL	0	0.020	0.013	36.219	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	230	ASN	0	-0.053	-0.028	37.852	0.000	0.000	0.000	0.000	0.000	0.000
214	A	231	TYR	0	0.039	-0.006	31.594	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	232	ALA	0	-0.013	0.000	33.251	0.000	0.000	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.022	0.022	33.740	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	234	VAL	0	-0.076	-0.033	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	235	ALA	0	0.014	-0.005	31.869	0.000	0.000	0.000	0.000	0.000	0.000
219	A	236	GLY	0	-0.005	0.016	31.269	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	237	ASP	-1	-0.857	-0.945	28.131	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.009	-0.001	27.977	0.002	0.002	0.000	0.000	0.000	0.000
222	A	239	ASN	0	0.002	-0.005	24.961	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	240	PRO	0	0.116	0.034	28.033	0.006	0.006	0.000	0.000	0.000	0.000
224	A	241	ILE	0	-0.010	0.009	26.360	0.004	0.004	0.000	0.000	0.000	0.000
225	A	242	HIS	1	0.784	0.876	27.884	0.002	0.002	0.000	0.000	0.000	0.000
226	A	243	TRP	0	-0.030	-0.024	32.378	0.003	0.003	0.000	0.000	0.000	0.000
227	A	244	ASP	-1	-0.843	-0.903	33.410	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	245	GLU	-1	-0.871	-0.945	33.704	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	246	GLU	-1	-0.953	-0.965	34.239	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	247	ILE	0	0.044	0.002	29.070	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	248	ALA	0	-0.029	-0.013	29.782	0.000	0.000	0.000	0.000	0.000	0.000
232	A	249	LYS	1	0.849	0.933	30.023	0.003	0.003	0.000	0.000	0.000	0.000
233	A	250	LEU	0	-0.010	0.017	29.022	0.001	0.001	0.000	0.000	0.000	0.000
234	A	251	ALA	0	-0.035	-0.017	25.714	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	252	GLY	0	0.008	0.012	25.913	0.004	0.004	0.000	0.000	0.000	0.000
236	A	253	LEU	0	-0.066	-0.028	27.327	0.009	0.009	0.000	0.000	0.000	0.000
237	A	254	PRO	0	-0.037	-0.029	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	255	ASP	-1	-0.807	-0.909	33.191	0.002	0.002	0.000	0.000	0.000	0.000
239	A	256	VAL	0	0.011	0.013	33.034	0.001	0.001	0.000	0.000	0.000	0.000
240	A	257	ILE	0	-0.026	-0.005	28.269	0.005	0.005	0.000	0.000	0.000	0.000
241	A	258	ALA	0	0.056	0.022	32.757	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	259	HIS	0	-0.051	-0.019	30.015	0.007	0.007	0.000	0.000	0.000	0.000
243	A	260	GLY	0	0.043	0.021	28.175	0.003	0.003	0.000	0.000	0.000	0.000
244	A	261	MET	0	0.072	0.045	25.985	0.005	0.005	0.000	0.000	0.000	0.000
245	A	262	LEU	0	0.021	0.039	30.156	0.001	0.001	0.000	0.000	0.000	0.000
246	A	263	THR	0	-0.046	-0.031	31.757	0.003	0.003	0.000	0.000	0.000	0.000
247	A	264	MET	0	-0.009	0.000	26.678	0.001	0.001	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.023	0.014	32.834	0.001	0.001	0.000	0.000	0.000	0.000
249	A	266	LEU	0	-0.001	0.001	35.356	0.000	0.000	0.000	0.000	0.000	0.000
250	A	267	GLY	0	-0.002	0.007	36.219	0.000	0.000	0.000	0.000	0.000	0.000
251	A	268	ALA	0	-0.012	-0.012	35.795	0.001	0.001	0.000	0.000	0.000	0.000
252	A	269	GLY	0	0.059	0.038	37.670	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	270	PHE	0	-0.058	-0.029	40.125	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	271	PHE	0	0.019	-0.005	39.440	0.000	0.000	0.000	0.000	0.000	0.000
255	A	272	SER	0	-0.031	-0.018	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	273	ALA	0	-0.005	0.001	43.229	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	274	TRP	0	-0.038	-0.008	43.722	0.000	0.000	0.000	0.000	0.000	0.000
258	A	275	SER	0	-0.033	-0.020	43.205	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	276	GLY	0	0.098	0.042	45.763	0.000	0.000	0.000	0.000	0.000	0.000
260	A	277	ASP	-1	-0.732	-0.853	44.507	0.025	0.025	0.000	0.000	0.000	0.000
261	A	278	PRO	0	-0.007	-0.013	40.944	0.003	0.003	0.000	0.000	0.000	0.000
262	A	279	GLY	0	0.025	0.009	39.746	0.002	0.002	0.000	0.000	0.000	0.000
263	A	280	ALA	0	-0.028	-0.002	40.139	0.002	0.002	0.000	0.000	0.000	0.000
264	A	281	VAL	0	-0.026	-0.012	35.460	0.003	0.003	0.000	0.000	0.000	0.000
265	A	282	THR	0	0.046	0.027	35.117	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	283	ARG	1	0.961	0.979	26.312	-0.100	-0.100	0.000	0.000	0.000	0.000
267	A	284	TYR	0	-0.018	-0.017	31.381	0.000	0.000	0.000	0.000	0.000	0.000
268	A	285	ALA	0	-0.039	-0.008	27.878	0.003	0.003	0.000	0.000	0.000	0.000
269	A	286	VAL	0	0.043	0.015	27.878	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	287	ARG	1	0.961	0.995	21.937	-0.167	-0.167	0.000	0.000	0.000	0.000
271	A	288	LEU	0	0.001	0.004	25.753	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.102	-0.050	26.147	0.012	0.012	0.000	0.000	0.000	0.000
273	A	290	ALA	0	-0.033	-0.009	27.595	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	291	PRO	0	0.053	0.023	28.406	0.000	0.000	0.000	0.000	0.000	0.000
275	A	292	ALA	0	0.026	0.002	30.473	0.000	0.000	0.000	0.000	0.000	0.000
276	A	293	ILE	0	-0.020	-0.009	33.967	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	294	VAL	0	-0.004	-0.002	35.505	0.001	0.001	0.000	0.000	0.000	0.000
278	A	295	SER	0	0.058	0.045	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	296	ALA	0	-0.006	-0.018	40.296	0.000	0.000	0.000	0.000	0.000	0.000
280	A	297	ALA	0	-0.043	-0.014	42.906	0.000	0.000	0.000	0.000	0.000	0.000
281	A	298	GLU	-1	-0.912	-0.957	43.643	0.011	0.011	0.000	0.000	0.000	0.000
282	A	299	GLY	0	-0.062	-0.014	41.633	0.001	0.001	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.037	-0.022	38.637	0.002	0.002	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.893	-0.932	40.701	0.022	0.022	0.000	0.000	0.000	0.000
285	A	302	ILE	0	-0.026	-0.016	36.659	0.002	0.002	0.000	0.000	0.000	0.000
286	A	303	GLU	-1	-0.891	-0.962	40.266	0.032	0.032	0.000	0.000	0.000	0.000
287	A	304	PHE	0	0.001	-0.015	36.545	0.004	0.004	0.000	0.000	0.000	0.000
288	A	305	GLY	0	0.060	0.017	40.070	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	306	GLY	0	0.028	0.004	40.002	0.002	0.002	0.000	0.000	0.000	0.000
290	A	307	LYS	1	0.918	0.983	40.398	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	308	ILE	0	0.014	0.023	40.414	0.005	0.005	0.000	0.000	0.000	0.000
292	A	309	LYS	1	0.914	0.962	33.627	-0.086	-0.086	0.000	0.000	0.000	0.000
293	A	310	SER	0	-0.049	-0.042	38.497	0.002	0.002	0.000	0.000	0.000	0.000
294	A	311	LEU	0	0.035	0.015	40.783	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	312	ASP	-1	-0.817	-0.890	41.078	0.055	0.055	0.000	0.000	0.000	0.000
296	A	313	PRO	0	0.003	-0.016	43.186	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	314	GLN	0	-0.070	-0.027	43.105	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	315	THR	0	-0.019	-0.011	40.619	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	316	ARG	1	0.798	0.903	43.736	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	317	THR	0	0.005	-0.002	40.138	0.000	0.000	0.000	0.000	0.000	0.000
301	A	318	GLY	0	0.057	0.012	40.780	0.000	0.000	0.000	0.000	0.000	0.000
302	A	319	ILE	0	-0.096	-0.022	34.525	0.002	0.002	0.000	0.000	0.000	0.000
303	A	320	VAL	0	0.031	0.016	37.819	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	321	VAL	0	-0.038	-0.017	35.291	0.003	0.003	0.000	0.000	0.000	0.000
305	A	322	VAL	0	0.047	0.028	35.635	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	323	THR	0	-0.072	-0.043	35.282	0.004	0.004	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.110	0.051	34.932	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	325	LYS	1	0.871	0.956	35.584	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	326	ALA	0	0.096	0.048	37.185	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	327	SER	0	0.009	0.002	37.977	0.001	0.001	0.000	0.000	0.000	0.000
311	A	328	GLY	0	-0.010	0.006	39.547	0.000	0.000	0.000	0.000	0.000	0.000
312	A	329	LYS	1	0.939	0.976	33.145	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	330	LYS	1	0.946	0.969	32.990	-0.071	-0.071	0.000	0.000	0.000	0.000
314	A	331	ILE	0	0.043	0.021	32.223	0.002	0.002	0.000	0.000	0.000	0.000
315	A	332	PHE	0	0.005	0.018	30.699	0.004	0.004	0.000	0.000	0.000	0.000
316	A	333	GLY	0	-0.044	-0.033	28.967	0.000	0.000	0.000	0.000	0.000	0.000
317	A	334	LEU	0	-0.059	-0.039	28.723	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.079	0.039	29.403	0.004	0.004	0.000	0.000	0.000	0.000
319	A	336	THR	0	-0.112	-0.056	31.435	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	337	MET	0	0.042	0.037	33.175	0.001	0.001	0.000	0.000	0.000	0.000
321	A	338	SER	0	-0.041	-0.017	34.277	0.003	0.003	0.000	0.000	0.000	0.000
322	A	339	VAL	0	0.011	0.002	36.408	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	340	ARG	1	0.921	0.970	39.722	-0.033	-0.033	0.000	0.000	0.000	0.000
324	A	341	PHE	0	-0.004	0.013	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	342	SER	0	0.043	0.033	45.897	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)