FMO DATABASE

FMODB ID: 497GN

Calculation Name: 1X9G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X9G

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWV0

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	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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2227066.835791
FMO2-HF: Nuclear repulsion	2150203.640995
FMO2-HF: Total energy	-76863.194796
FMO2-MP2: Total energy	-77083.456017

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.
-12.224	-16.562	15.135	-5.695	-5.102	0.044

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 : 0.103 / q_NPA : 0.054

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	ARG	1	0.890	0.922	2.261	-11.246	-15.760	15.135	-5.669	-4.952	0.044
4	A	4	LEU	0	-0.004	0.038	6.190	0.011	0.011	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.053	0.040	8.644	0.143	0.143	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.021	0.004	10.414	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.026	0.019	11.847	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.039	-0.050	15.133	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.012	-0.012	17.711	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.810	0.899	9.813	-0.734	-0.734	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.034	-0.012	13.736	0.090	0.090	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.909	0.948	15.421	-0.265	-0.265	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.026	-0.013	15.580	0.090	0.090	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.023	0.017	17.420	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.014	-0.018	19.321	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.004	-0.005	20.713	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	CYS	0	0.030	0.019	22.916	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.019	-0.007	23.847	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.741	-0.840	26.967	0.106	0.106	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.004	0.019	28.477	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.010	-0.020	31.900	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.831	-0.907	35.462	0.079	0.079	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.012	0.003	38.583	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.026	-0.025	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.028	-0.025	36.032	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.851	0.931	37.145	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.848	0.916	36.893	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.003	0.002	30.899	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.812	-0.881	33.602	0.106	0.106	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.035	-0.004	27.971	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.051	0.029	31.204	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.039	0.016	32.309	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.032	0.009	29.116	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.029	-0.007	27.884	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	0.006	28.704	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.005	0.010	28.513	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.004	-0.001	24.213	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.024	0.011	26.532	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.033	0.009	27.942	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.878	0.937	25.341	-0.196	-0.196	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.022	-0.024	21.372	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.020	0.008	25.247	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.773	0.830	28.307	-0.138	-0.138	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.008	-0.005	21.121	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.029	0.002	24.796	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.799	-0.869	25.822	0.131	0.131	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.103	-0.054	26.040	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.017	0.006	21.634	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.023	0.028	23.917	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.800	-0.896	24.257	0.193	0.193	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.082	-0.042	19.321	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.041	-0.038	19.598	0.032	0.032	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.853	0.905	21.646	-0.207	-0.207	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.022	-0.025	23.045	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.015	0.017	22.546	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.023	-0.013	26.176	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.024	-0.013	26.866	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.766	-0.879	29.639	0.083	0.083	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.025	0.015	31.830	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.014	-0.008	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.091	0.060	36.016	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.911	0.959	38.442	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.068	-0.036	40.908	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.018	-0.015	40.466	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.000	-0.010	39.390	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.831	0.904	37.974	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.022	-0.017	32.254	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.022	-0.015	35.259	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.003	-0.008	36.024	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.921	-0.949	35.875	0.104	0.104	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.036	-0.004	31.000	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.010	0.006	33.955	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.002	0.003	31.544	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.004	0.017	29.067	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.898	0.939	32.315	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.007	-0.014	29.183	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.055	-0.017	29.393	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.035	0.013	27.612	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.032	-0.012	29.112	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.010	0.005	28.506	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.851	-0.920	31.787	0.072	0.072	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.790	0.878	28.465	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.004	-0.019	32.723	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.795	0.883	23.990	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.023	-0.005	28.331	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.027	-0.034	23.012	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.031	-0.030	23.352	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.005	0.009	20.637	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.009	0.008	23.969	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.079	0.036	26.580	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.036	0.020	27.127	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.067	-0.038	22.839	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.935	-0.981	22.505	0.089	0.089	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.842	-0.923	22.513	0.087	0.087	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.065	-0.017	23.987	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.033	-0.027	18.982	0.027	0.027	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.885	-0.935	18.646	0.118	0.118	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.872	-0.910	18.431	0.198	0.198	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.040	-0.025	16.483	0.023	0.023	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.799	-0.863	11.366	0.627	0.627	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.037	-0.034	11.341	0.207	0.207	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.049	0.031	13.667	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.021	-0.021	15.343	0.037	0.037	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.022	0.010	17.733	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.017	-0.003	20.095	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.044	0.024	23.267	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.051	-0.017	26.437	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.720	-0.854	28.200	0.089	0.089	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.010	-0.025	24.311	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.001	-0.004	23.615	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.007	0.007	25.845	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.014	-0.005	25.222	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.020	0.043	21.180	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.009	-0.001	20.027	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.000	-0.017	20.395	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.043	0.017	20.149	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.021	-0.027	16.124	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.006	0.003	16.123	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.695	-0.796	17.072	0.085	0.085	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.004	-0.017	15.404	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.055	-0.016	11.121	0.053	0.053	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.877	-0.923	13.203	0.022	0.022	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.095	-0.042	15.878	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.084	-0.049	11.321	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.835	0.929	11.087	-0.172	-0.172	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.803	0.920	6.230	-1.275	-1.275	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.017	-0.004	10.216	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.018	-0.015	9.589	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.019	0.011	14.399	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.022	0.015	17.577	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.971	0.975	20.125	-0.243	-0.243	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.809	-0.890	21.977	0.207	0.207	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.014	0.012	23.914	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.003	0.006	20.579	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.057	0.030	25.228	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.048	-0.038	27.963	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.027	-0.017	30.162	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.922	0.967	32.398	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.882	0.909	30.747	-0.099	-0.099	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.020	-0.012	29.566	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.832	-0.919	28.804	0.086	0.086	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.027	0.020	24.526	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.930	0.954	24.895	-0.107	-0.107	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.004	0.007	24.182	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.067	0.043	22.890	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.004	0.008	20.194	0.013	0.013	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.908	0.962	19.229	-0.153	-0.153	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.017	0.020	18.846	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.037	0.040	16.665	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.047	-0.043	14.815	0.037	0.037	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.111	-0.058	13.801	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.040	0.015	12.426	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.029	0.041	8.943	0.047	0.047	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.041	-0.032	3.941	-0.275	-0.099	0.000	-0.026	-0.150	0.000
155	A	155	ASN	0	0.023	-0.005	6.039	0.461	0.461	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.012	0.015	7.868	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	GLH	0	-0.040	-0.056	8.073	0.027	0.027	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.003	0.000	12.209	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.027	-0.013	14.707	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.000	-0.004	17.596	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.003	-0.036	19.803	0.021	0.021	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.912	-0.953	21.574	0.263	0.263	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.002	0.006	17.139	0.029	0.029	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.019	-0.003	16.119	0.031	0.031	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.011	0.001	17.894	0.017	0.017	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.027	0.022	19.570	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.044	-0.018	12.925	0.076	0.076	0.000	0.000	0.000	0.000
168	A	168	MET	0	0.031	0.031	15.395	0.025	0.025	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.062	-0.038	17.334	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.793	0.866	11.826	-0.629	-0.629	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.803	-0.896	17.514	0.259	0.259	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.003	0.001	20.805	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.064	-0.040	24.065	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.767	-0.842	21.847	0.239	0.239	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.009	-0.003	24.121	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.022	0.003	24.645	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.040	0.034	23.581	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.948	0.970	25.966	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.831	0.922	28.657	-0.166	-0.166	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.068	0.024	23.039	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.021	0.007	26.845	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.793	0.887	28.170	-0.153	-0.153	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.003	0.011	26.703	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.002	-0.006	24.261	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.856	0.938	28.296	-0.170	-0.170	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.864	-0.902	31.225	0.144	0.144	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.863	-0.951	31.227	0.160	0.160	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.052	-0.025	29.503	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.035	-0.015	32.231	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.018	0.004	33.161	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.027	0.016	32.271	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.028	0.001	26.222	0.002	0.002	0.000	0.000	0.000	0.000

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