FMO DATABASE

FMODB ID: 98VR2

Calculation Name: 2GS5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GS5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NEA9

Base Structure: X-ray

Registration Date: 2023-09-23

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2009532.840769
FMO2-HF: Nuclear repulsion	1935632.888036
FMO2-HF: Total energy	-73899.952734
FMO2-MP2: Total energy	-74112.789201

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.
-13.554	-9.646	13.663	-4.364	-13.204	-0.001

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 : -0.039 / q_NPA : -0.033

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	ALA	0	0.048	0.034	2.969	-1.903	-0.175	0.034	-0.605	-1.156	0.001
4	A	4	ASP	-1	-0.798	-0.905	4.928	1.091	1.250	-0.001	-0.007	-0.150	0.000
5	A	5	ARG	1	0.947	0.959	5.286	0.310	0.310	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.089	-0.020	3.010	0.821	-0.521	4.227	-0.424	-2.461	0.001
7	A	7	PHE	0	-0.021	-0.022	6.909	0.199	0.199	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.024	0.000	10.312	-0.217	-0.217	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.032	-0.014	11.847	-0.100	-0.100	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.047	-0.007	7.396	-0.091	-0.091	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.888	-0.948	11.844	0.431	0.431	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.892	0.948	9.861	0.177	0.177	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.049	-0.028	12.748	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.893	-0.958	14.339	0.063	0.063	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.030	-0.013	15.058	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.014	0.004	17.357	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.036	0.011	19.797	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.041	-0.018	21.096	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.040	-0.004	15.528	0.062	0.062	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.035	-0.029	13.236	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.027	0.024	11.581	0.105	0.105	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.034	-0.025	7.756	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.059	0.035	7.476	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.038	0.014	2.307	0.357	0.802	0.532	-0.364	-0.613	-0.001
25	A	25	PRO	0	-0.050	-0.038	2.401	-1.850	-1.530	2.929	-1.304	-1.945	0.009
26	A	26	SER	0	-0.027	-0.021	3.697	-0.731	-0.532	0.001	-0.045	-0.154	0.000
27	A	27	MET	0	-0.008	0.027	5.386	0.274	0.288	-0.001	-0.001	-0.011	0.000
28	A	28	GLU	-1	-0.917	-0.973	7.702	-0.605	-0.605	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.064	-0.016	11.168	0.118	0.118	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.896	-0.967	13.724	-0.240	-0.240	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.910	-0.949	16.357	-0.221	-0.221	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.055	-0.033	11.999	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.029	0.042	10.384	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.819	0.908	7.721	0.141	0.141	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.009	0.001	10.699	0.118	0.118	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.014	11.117	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.004	0.006	13.418	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.005	0.009	15.465	0.033	0.033	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.015	0.017	16.126	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.053	-0.057	19.507	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.899	-0.953	22.661	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.004	0.017	20.038	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.008	0.001	23.306	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.974	-0.992	24.842	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.020	0.003	26.808	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.025	0.005	23.290	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.032	-0.020	18.511	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.028	0.012	20.862	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.015	-0.012	18.817	0.032	0.032	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.034	-0.003	19.842	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.039	0.003	15.911	0.087	0.087	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.032	-0.025	17.141	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.031	-0.020	15.459	0.018	0.018	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.003	0.013	17.478	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.914	0.966	19.756	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.027	0.002	23.452	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.939	-0.980	26.046	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.016	0.001	29.361	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.023	-0.011	30.975	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.069	0.016	31.671	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.030	-0.022	33.920	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.027	-0.026	36.142	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.041	0.001	33.309	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.020	0.012	33.320	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.001	0.002	37.377	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.872	-0.937	39.370	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.070	0.018	35.366	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.054	-0.017	36.019	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.020	-0.023	36.463	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.030	-0.005	35.024	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.071	-0.002	30.733	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.011	0.006	28.435	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.930	0.976	30.170	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.013	-0.019	26.964	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.009	-0.013	29.265	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.025	-0.011	28.405	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.022	0.016	28.079	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.007	0.010	21.740	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.008	0.004	21.270	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.001	0.000	20.665	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.032	0.015	19.475	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.029	0.025	18.875	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.011	0.027	21.800	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.005	-0.025	24.398	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.056	0.011	23.182	0.017	0.017	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.047	-0.014	27.537	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.054	-0.018	29.368	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.011	-0.002	28.686	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.036	0.035	25.867	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.042	0.010	28.130	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	0.014	24.082	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.001	-0.007	27.309	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.029	-0.007	26.077	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.040	0.011	28.722	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.002	0.005	31.613	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.035	-0.047	32.795	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.008	-0.007	35.861	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.029	0.009	34.980	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.897	-0.949	34.784	0.117	0.117	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.018	-0.010	32.513	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.009	0.008	34.530	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.875	0.934	36.107	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.015	-0.005	36.975	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.858	-0.917	37.232	0.047	0.047	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.066	-0.036	37.273	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.055	-0.027	33.142	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.038	0.033	29.678	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.943	0.964	26.986	-0.140	-0.140	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.008	0.024	23.724	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.024	-0.002	22.736	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.042	-0.025	22.529	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.910	0.953	26.121	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.003	0.026	21.621	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.003	26.121	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.041	0.029	26.943	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.026	-0.022	29.239	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.028	0.017	32.465	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.001	-0.018	31.744	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.001	0.007	35.747	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.050	-0.015	38.305	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.827	-0.913	40.060	0.038	0.038	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.008	39.387	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.971	-0.998	40.287	0.050	0.050	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.926	-0.956	41.205	0.057	0.057	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.019	-0.003	35.628	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.955	0.981	37.473	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.077	-0.037	37.685	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.021	-0.005	36.968	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.020	0.011	32.399	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.091	-0.047	30.884	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.031	-0.022	29.626	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.027	0.007	29.190	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.858	0.956	23.306	-0.150	-0.150	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.032	0.013	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.002	-0.013	21.901	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.024	0.021	25.757	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.041	0.020	24.631	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.069	-0.036	21.907	0.019	0.019	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.005	0.005	17.541	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.900	-0.959	19.634	-0.111	-0.111	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.088	-0.043	13.727	0.030	0.030	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.053	0.015	19.203	0.036	0.036	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.069	0.022	20.428	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.029	-0.009	20.025	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.059	-0.028	15.321	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.035	0.014	13.170	-0.071	-0.071	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.001	-0.006	13.544	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.026	0.019	13.778	-0.116	-0.116	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.760	-0.874	10.807	-0.784	-0.784	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.050	-0.031	9.304	-0.314	-0.314	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.997	-0.992	9.099	-0.621	-0.621	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.122	-0.057	8.815	0.049	0.049	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.017	-0.002	5.464	-0.531	-0.531	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.865	-0.927	4.199	-4.114	-4.065	-0.001	-0.037	-0.012	0.000
155	A	155	TRP	0	-0.045	-0.056	6.324	0.277	0.277	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.042	-0.012	5.883	0.176	0.176	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.044	0.027	7.917	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.004	-0.001	11.144	0.207	0.207	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.016	0.008	12.963	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.020	0.028	16.026	0.067	0.067	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.046	-0.039	17.925	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.041	0.003	20.343	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.005	-0.007	20.202	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.750	-0.851	17.397	0.496	0.496	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.003	0.006	19.737	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.075	-0.046	22.801	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.033	0.032	21.201	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	0.001	23.281	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.024	0.002	23.483	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.060	-0.019	23.784	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.008	0.001	18.748	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.786	-0.858	14.643	0.395	0.395	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.036	0.004	15.573	0.079	0.079	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.012	-0.009	6.529	0.150	0.150	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.016	-0.010	11.216	0.226	0.226	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.879	-0.951	12.323	0.668	0.668	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.027	-0.012	11.100	0.085	0.085	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.005	0.001	4.399	0.070	0.182	-0.001	-0.006	-0.105	0.000
179	A	179	ARG	1	0.804	0.879	9.465	-0.457	-0.457	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.737	0.870	12.082	-0.740	-0.740	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.047	-0.007	8.448	-0.097	-0.097	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.040	0.017	8.599	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.015	0.012	7.363	0.818	0.818	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.005	-0.015	2.451	-1.103	-0.634	1.282	-0.331	-1.420	0.000
185	A	185	LEU	0	0.061	0.015	3.173	-0.005	0.442	1.119	-0.227	-1.339	0.000
186	A	186	PRO	0	0.057	0.023	5.402	-0.841	-0.789	-0.001	-0.005	-0.045	0.000
187	A	187	LEU	0	-0.082	-0.030	5.891	-0.516	-0.516	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.021	-0.013	2.609	-3.941	-2.685	3.544	-1.008	-3.793	-0.011
189	A	189	SER	0	-0.080	-0.022	6.309	-0.293	-0.293	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.003	-0.029	9.323	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.011	-0.014	12.347	0.046	0.046	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.040	0.020	16.100	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.036	-0.002	17.947	-0.014	-0.014	0.000	0.000	0.000	0.000

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