FMO DATABASE

FMODB ID: QY9MY

Calculation Name: 4TX1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TX1

Chain ID: A

ChEMBL ID:

UniProt ID: Q7APD5

Base Structure: X-ray

Registration Date: 2023-09-20

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2433124.049096
FMO2-HF: Nuclear repulsion	2351306.695387
FMO2-HF: Total energy	-81817.353709
FMO2-MP2: Total energy	-82051.76611

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.
-6.254	-2.055	10.015	-3.711	-10.501	-0.038

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 : -0.085 / q_NPA : -0.035

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	THR	0	0.009	0.001	3.381	-0.760	2.221	0.228	-1.310	-1.899	-0.006
4	A	4	VAL	0	-0.008	-0.011	4.866	0.129	0.173	-0.001	-0.006	-0.036	0.000
5	A	5	LEU	0	-0.007	0.016	8.381	0.129	0.129	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.042	-0.005	11.345	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.003	-0.014	14.377	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.095	0.021	17.490	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.779	-0.896	20.679	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.001	0.001	22.587	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.070	-0.041	23.611	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.036	0.032	17.564	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.058	-0.019	19.137	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.028	0.016	21.010	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.048	-0.022	22.667	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.770	-0.870	26.451	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.017	-0.035	28.415	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.092	-0.037	31.445	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.006	-0.007	31.665	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.056	-0.013	31.796	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.020	0.014	28.951	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.798	0.907	19.111	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.028	0.005	22.281	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.031	0.026	21.101	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.030	0.001	13.988	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.850	-0.931	15.873	0.069	0.069	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.862	-0.926	16.953	0.083	0.083	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.825	0.915	16.886	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.061	0.010	14.736	0.026	0.026	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.035	0.009	12.939	0.024	0.024	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.018	-0.018	11.951	0.069	0.069	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.039	-0.012	12.143	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.057	0.029	10.776	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.012	-0.007	4.994	0.234	0.234	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.866	0.930	8.261	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.021	-0.003	10.585	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.010	-0.003	7.601	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.013	0.002	6.982	0.101	0.101	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.013	-0.034	3.134	-0.135	0.299	0.035	-0.089	-0.379	0.000
40	A	40	ASP	-1	-0.929	-0.944	2.769	-1.529	-0.085	1.465	-1.054	-1.854	-0.013
41	A	41	ALA	0	-0.007	-0.006	2.600	-1.965	-0.126	2.395	-1.495	-2.740	-0.017
42	A	42	HIS	0	0.011	0.020	2.997	0.423	-1.498	5.853	-0.505	-3.427	-0.003
43	A	43	VAL	0	-0.037	-0.027	4.067	-0.940	-1.562	0.040	0.748	-0.166	0.001
44	A	44	ILE	0	0.010	0.016	7.832	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.039	-0.028	10.518	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.835	-0.909	14.063	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.021	-0.008	16.899	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.025	-0.016	20.001	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.033	-0.014	23.358	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.031	-0.024	26.545	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.856	0.945	19.853	0.033	0.033	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.011	-0.014	26.620	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.024	-0.044	25.896	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.030	-0.021	26.224	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.056	-0.033	28.780	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.777	-0.859	31.018	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.812	-0.912	31.869	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.012	-0.014	32.627	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.030	-0.012	34.777	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.060	-0.036	31.454	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.937	-0.953	31.401	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.039	-0.026	26.979	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.752	-0.833	26.930	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.852	0.914	26.448	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.012	-0.012	27.687	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.035	0.023	24.111	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.050	0.018	23.336	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.697	0.800	24.630	0.037	0.037	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.013	0.012	21.246	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.013	0.008	17.576	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.051	0.026	18.797	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.027	0.011	18.778	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	-0.004	15.402	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.001	-0.003	14.429	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.028	0.017	13.837	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.105	-0.052	14.139	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.068	-0.061	10.233	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.045	0.025	9.192	-0.132	-0.132	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.002	0.007	7.396	0.030	0.030	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.001	-0.031	7.403	-0.246	-0.246	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.775	-0.881	5.839	-1.678	-1.678	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.036	-0.014	8.767	0.241	0.241	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.005	0.015	10.776	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.005	-0.013	13.120	0.037	0.037	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.006	-0.003	15.585	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.009	0.008	19.066	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.042	-0.016	21.510	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.104	0.056	24.521	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.028	0.012	27.926	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.041	-0.033	28.027	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.717	-0.832	29.637	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.049	-0.006	32.284	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.876	0.966	32.253	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.062	0.026	36.637	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.052	-0.027	37.041	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.107	-0.035	32.733	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.019	0.004	32.664	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.015	0.016	36.314	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.038	-0.026	36.445	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.042	0.004	33.591	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.010	-0.012	32.936	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.061	0.035	33.535	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.000	0.007	29.770	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.025	0.012	28.661	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.825	0.897	28.935	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.036	0.016	28.607	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.027	-0.030	23.372	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.762	-0.848	24.395	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.905	0.963	25.710	0.045	0.045	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.002	0.000	21.595	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.036	0.024	20.904	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.055	-0.050	21.313	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.072	-0.030	21.710	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.041	0.021	16.073	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.816	0.895	18.375	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.862	0.924	20.321	0.080	0.080	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.001	0.013	17.057	0.029	0.029	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.980	-0.981	19.373	-0.185	-0.185	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.023	-0.003	13.412	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.010	0.004	13.983	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.044	-0.021	13.537	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.994	-1.010	15.390	-0.232	-0.232	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.071	-0.043	13.024	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.962	-0.951	12.485	-0.156	-0.156	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.914	-0.974	11.964	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.042	-0.017	13.007	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.012	0.002	11.932	0.027	0.027	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.875	-0.928	12.701	0.139	0.139	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.035	-0.033	14.101	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.004	0.001	15.715	0.028	0.028	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.011	-0.003	17.768	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.031	0.006	18.928	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.000	-0.001	22.001	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.055	-0.027	24.903	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.021	-0.018	24.897	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.012	0.017	28.137	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.015	0.018	31.578	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.101	-0.039	33.933	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.873	-0.944	36.595	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.048	-0.053	38.322	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.006	0.003	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.040	-0.003	38.254	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.077	0.017	41.548	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.010	0.010	40.796	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.007	-0.010	33.490	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.013	0.010	38.872	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.040	-0.010	41.292	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.038	-0.011	36.426	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.005	-0.024	32.802	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.033	0.031	38.103	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.013	0.005	40.922	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.033	0.001	37.044	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.025	0.012	36.315	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.883	-0.957	37.280	0.021	0.021	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.029	0.015	36.617	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.023	-0.008	32.430	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.011	0.009	32.751	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.074	-0.046	34.455	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.003	-0.003	29.467	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.013	0.018	28.809	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.051	-0.035	29.571	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.064	0.040	31.489	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.047	-0.069	25.406	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.911	0.975	26.763	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.906	-0.953	27.848	0.045	0.045	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.009	-0.006	26.106	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.060	-0.040	23.568	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.934	-0.954	24.833	0.063	0.063	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.971	-0.975	27.145	0.013	0.013	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.064	-0.049	24.464	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.905	-0.935	22.482	0.058	0.058	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.093	-0.024	20.100	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.060	0.027	19.114	0.013	0.013	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.018	-0.011	20.095	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.020	-0.012	20.581	0.018	0.018	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.797	-0.911	22.628	0.057	0.057	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.033	0.022	23.544	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.003	-0.009	24.392	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.134	-0.070	25.551	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.032	-0.017	22.594	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.024	-0.002	24.932	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.922	0.957	27.012	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.022	0.000	29.475	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.007	-0.009	31.052	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.071	0.017	33.206	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.044	-0.001	33.861	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.808	-0.902	33.091	0.020	0.020	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.058	0.036	35.352	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.026	-0.015	30.342	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	HIS	1	0.807	0.889	27.910	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.067	0.037	23.913	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.816	-0.881	26.989	0.052	0.052	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.072	0.028	24.287	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.801	-0.881	23.453	0.100	0.100	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.002	-0.025	24.249	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.045	-0.032	20.460	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.853	0.909	18.164	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.031	-0.005	19.724	0.020	0.020	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.050	0.025	19.254	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.002	-0.001	16.779	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.787	0.861	16.388	-0.095	-0.095	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.019	-0.011	18.347	0.017	0.017	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.008	0.010	16.020	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.828	-0.884	13.472	0.369	0.369	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.018	-0.008	14.246	0.044	0.044	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.029	0.024	15.743	0.026	0.026	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.012	-0.003	10.841	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.828	0.893	10.103	-0.524	-0.524	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.061	-0.029	12.008	0.036	0.036	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.005	-0.005	13.453	0.020	0.020	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.001	0.014	7.154	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.010	0.015	8.749	0.252	0.252	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.087	-0.046	7.060	0.379	0.379	0.000	0.000	0.000	0.000

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