FMO DATABASE

FMODB ID: 2NJYR

Calculation Name: 3H8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H8N

Chain ID: A

ChEMBL ID:

UniProt ID: P43632

Base Structure: X-ray

Registration Date: 2023-09-21

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1988513.201181
FMO2-HF: Nuclear repulsion	1912152.667883
FMO2-HF: Total energy	-76360.533298
FMO2-MP2: Total energy	-76580.507881

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:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-84.686	-77.719	5.253	-3.571	-8.653	-0.009

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.953 / q_NPA : 0.967

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	8	PRO	0	0.001	-0.001	3.765	-0.414	1.141	-0.020	-0.564	-0.971	0.000
4	A	9	SER	0	-0.021	-0.009	6.606	1.839	1.839	0.000	0.000	0.000	0.000
5	A	10	PHE	0	-0.048	-0.049	8.653	-0.151	-0.151	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.029	0.022	11.771	0.905	0.905	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.018	0.015	15.199	-0.150	-0.150	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.051	0.002	18.812	0.280	0.280	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.044	-0.007	21.673	0.050	0.050	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.057	0.019	21.530	-0.269	-0.269	0.000	0.000	0.000	0.000
11	A	16	HIS	1	0.783	0.856	20.152	12.300	12.300	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.047	-0.001	22.054	0.116	0.116	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.012	0.002	25.351	0.130	0.130	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.932	0.974	27.839	8.646	8.646	0.000	0.000	0.000	0.000
15	A	20	SER	0	0.063	0.016	30.945	-0.288	-0.288	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-1.019	-1.010	32.643	-8.317	-8.317	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.880	-0.921	30.274	-9.675	-9.675	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.023	-0.016	27.431	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.039	-0.010	22.397	0.105	0.105	0.000	0.000	0.000	0.000
20	A	25	ILE	0	-0.009	-0.008	19.958	-0.280	-0.280	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.003	-0.011	17.165	-0.177	-0.177	0.000	0.000	0.000	0.000
22	A	27	GLN	0	-0.017	-0.015	14.906	-0.932	-0.932	0.000	0.000	0.000	0.000
23	A	28	CYS	0	-0.059	-0.021	10.366	0.356	0.356	0.000	0.000	0.000	0.000
24	A	29	TRP	0	0.025	-0.001	10.337	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.041	-0.023	5.674	-2.922	-2.922	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.855	-0.907	6.554	-27.938	-27.938	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.054	-0.024	3.037	-1.421	-0.498	0.059	-0.226	-0.757	-0.002
28	A	33	MET	0	0.055	0.022	6.039	1.262	1.262	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.067	-0.029	2.173	-8.487	-6.845	1.010	-0.960	-1.693	-0.005
30	A	35	GLU	-1	-0.806	-0.875	6.587	-24.368	-24.368	0.000	0.000	0.000	0.000
31	A	36	HIS	1	0.769	0.859	8.285	27.880	27.880	0.000	0.000	0.000	0.000
32	A	37	PHE	0	0.036	0.010	8.007	-4.313	-4.313	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.024	-0.016	10.091	2.735	2.735	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.003	0.006	11.821	-1.185	-1.185	0.000	0.000	0.000	0.000
35	A	40	HIS	0	-0.024	-0.031	13.728	1.408	1.408	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.848	0.948	15.247	13.230	13.230	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.864	-0.949	15.026	-17.489	-17.489	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.022	0.007	19.065	0.589	0.589	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.933	0.943	22.532	10.308	10.308	0.000	0.000	0.000	0.000
40	A	45	PHE	0	0.018	0.010	24.915	-0.126	-0.126	0.000	0.000	0.000	0.000
41	A	46	ASN	0	0.020	0.047	19.670	0.369	0.369	0.000	0.000	0.000	0.000
42	A	47	ASN	0	0.017	-0.015	19.847	0.358	0.358	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.007	0.007	14.753	-0.618	-0.618	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.016	0.011	16.730	0.671	0.671	0.000	0.000	0.000	0.000
45	A	50	HIS	0	0.054	0.020	12.747	-2.317	-2.317	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.011	0.003	13.868	1.273	1.273	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.005	-0.006	12.988	-1.725	-1.725	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.040	-0.014	13.040	0.555	0.555	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.877	-0.940	12.396	-21.763	-21.763	0.000	0.000	0.000	0.000
50	A	55	HIS	0	0.072	0.053	10.346	-1.444	-1.444	0.000	0.000	0.000	0.000
51	A	56	HIS	0	-0.127	-0.069	13.661	1.762	1.762	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.881	-0.942	15.195	-19.233	-19.233	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.041	0.001	14.133	1.047	1.047	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.021	-0.011	11.667	-1.554	-1.554	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.013	-0.010	9.054	0.765	0.765	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.914	0.954	11.074	17.128	17.128	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.029	0.030	13.024	0.609	0.609	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.016	-0.011	14.602	-0.402	-0.402	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.030	-0.007	13.671	0.593	0.593	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.001	0.012	19.034	0.368	0.368	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.010	-0.009	20.476	-0.151	-0.151	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.048	0.021	24.025	0.266	0.266	0.000	0.000	0.000	0.000
63	A	68	PRO	0	-0.003	-0.026	27.707	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	69	MET	0	-0.067	-0.001	25.236	-0.193	-0.193	0.000	0.000	0.000	0.000
65	A	70	MET	0	0.059	0.026	28.873	0.444	0.444	0.000	0.000	0.000	0.000
66	A	71	PRO	0	0.031	0.007	28.651	-0.455	-0.455	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.014	0.005	27.637	-0.194	-0.194	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.063	-0.030	24.633	-0.505	-0.505	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.039	0.038	23.857	-0.517	-0.517	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.030	0.005	22.665	0.066	0.066	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.013	-0.021	16.821	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.044	-0.045	16.128	-0.357	-0.357	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.878	0.945	10.707	20.218	20.218	0.000	0.000	0.000	0.000
74	A	80	TYR	0	-0.005	0.001	7.081	-1.633	-1.633	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.046	0.022	5.393	3.718	3.718	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.017	-0.020	4.317	-6.134	-6.002	-0.001	-0.011	-0.120	0.000
77	A	83	VAL	0	0.073	0.026	3.810	-0.432	-0.276	-0.001	-0.025	-0.131	0.000
78	A	84	PRO	0	-0.014	0.010	5.877	4.099	4.099	0.000	0.000	0.000	0.000
79	A	85	HIS	0	0.002	-0.004	9.067	0.846	0.846	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.013	0.064	11.715	-0.875	-0.875	0.000	0.000	0.000	0.000
81	A	87	PRO	0	-0.005	-0.044	12.390	0.648	0.648	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.010	-0.037	8.286	0.165	0.165	0.000	0.000	0.000	0.000
83	A	89	GLN	0	0.009	-0.007	5.077	-2.769	-2.769	0.000	0.000	0.000	0.000
84	A	90	LEU	0	-0.065	-0.013	4.564	-6.306	-6.196	-0.001	-0.007	-0.102	0.000
85	A	91	SER	0	-0.019	-0.012	2.186	-4.530	-3.268	2.007	-0.918	-2.351	0.000
86	A	92	ALA	0	-0.036	-0.021	2.052	6.150	7.189	2.199	-0.832	-2.407	-0.002
87	A	93	PRO	0	0.058	0.021	3.958	-1.375	-1.227	0.001	-0.028	-0.121	0.000
88	A	94	SER	0	0.053	0.042	6.110	-1.825	-1.825	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.842	-0.910	8.367	-20.832	-20.832	0.000	0.000	0.000	0.000
90	A	96	PRO	0	-0.027	-0.013	10.460	-0.145	-0.145	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.003	0.006	13.943	0.594	0.594	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.832	-0.896	16.631	-13.926	-13.926	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.027	0.013	18.848	0.462	0.462	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.006	-0.002	22.579	0.245	0.245	0.000	0.000	0.000	0.000
95	A	101	ILE	0	0.032	0.034	25.886	0.035	0.035	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.013	-0.007	28.824	0.316	0.316	0.000	0.000	0.000	0.000
97	A	103	GLY	0	-0.071	-0.063	31.455	0.077	0.077	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.021	0.018	32.982	0.093	0.093	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.037	0.024	34.920	0.265	0.265	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.868	-0.902	38.877	-6.914	-6.914	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.822	0.903	38.473	7.001	7.001	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.027	-0.004	36.461	0.178	0.178	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.030	-0.015	39.715	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.007	-0.014	35.744	-0.114	-0.114	0.000	0.000	0.000	0.000
105	A	111	SER	0	-0.022	-0.011	39.696	0.150	0.150	0.000	0.000	0.000	0.000
106	A	112	ALA	0	0.021	0.011	40.134	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	113	GLN	0	-0.010	0.034	41.050	0.256	0.256	0.000	0.000	0.000	0.000
108	A	114	PRO	0	0.038	-0.005	41.621	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.046	-0.001	43.235	0.139	0.139	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.027	-0.011	40.702	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	117	THR	0	-0.004	0.005	40.235	-0.184	-0.184	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.010	0.007	37.999	0.118	0.118	0.000	0.000	0.000	0.000
113	A	119	GLN	0	0.061	0.041	40.619	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.043	-0.011	37.555	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.030	-0.020	36.632	0.139	0.139	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.921	-0.954	37.632	-6.708	-6.708	0.000	0.000	0.000	0.000
117	A	123	ASN	0	-0.026	-0.017	36.555	-0.358	-0.358	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.012	0.018	37.013	0.163	0.163	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.011	-0.011	36.793	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.006	0.011	34.212	0.158	0.158	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.010	-0.025	37.011	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	128	CYS	0	-0.080	-0.029	32.080	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.041	-0.007	38.422	0.095	0.095	0.000	0.000	0.000	0.000
124	A	130	SER	0	0.062	0.029	41.170	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.887	0.939	43.047	6.147	6.147	0.000	0.000	0.000	0.000
126	A	132	SER	0	0.005	-0.011	41.796	0.060	0.060	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.034	-0.032	42.125	0.025	0.025	0.000	0.000	0.000	0.000
128	A	134	TYR	0	-0.067	-0.031	36.908	-0.148	-0.148	0.000	0.000	0.000	0.000
129	A	135	ASP	-1	-0.775	-0.885	35.471	-7.947	-7.947	0.000	0.000	0.000	0.000
130	A	136	MET	0	-0.119	-0.038	30.553	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	137	TYR	0	0.013	-0.012	33.271	0.063	0.063	0.000	0.000	0.000	0.000
132	A	138	HIS	1	0.860	0.915	27.554	9.601	9.601	0.000	0.000	0.000	0.000
133	A	139	LEU	0	0.005	0.005	29.480	0.183	0.183	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.011	-0.013	27.020	-0.268	-0.268	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.831	0.907	26.544	9.985	9.985	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.814	-0.903	26.976	-9.112	-9.112	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.010	0.005	25.317	0.061	0.061	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.883	-0.917	22.412	-10.858	-10.858	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.017	-0.017	18.770	0.059	0.059	0.000	0.000	0.000	0.000
140	A	146	HIS	0	-0.005	-0.001	16.326	0.019	0.019	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.771	-0.879	21.689	-11.023	-11.023	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.865	0.944	25.156	9.160	9.160	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.957	0.969	23.827	11.014	11.014	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.010	0.005	29.028	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	151	PRO	0	0.021	-0.004	32.228	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.047	-0.012	34.699	0.142	0.142	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.022	0.022	37.827	0.050	0.050	0.000	0.000	0.000	0.000
148	A	154	ARG	1	0.961	0.985	40.914	6.366	6.366	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.001	-0.004	44.250	0.133	0.133	0.000	0.000	0.000	0.000
150	A	156	ILE	0	0.048	0.015	47.324	0.014	0.014	0.000	0.000	0.000	0.000
151	A	157	ASN	0	0.014	0.003	50.205	0.127	0.127	0.000	0.000	0.000	0.000
152	A	158	GLY	0	-0.055	-0.028	49.127	0.055	0.055	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.058	-0.020	44.541	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	160	PHE	0	0.046	0.034	41.068	0.029	0.029	0.000	0.000	0.000	0.000
155	A	161	GLN	0	0.018	-0.003	40.298	0.023	0.023	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.008	0.011	35.690	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.808	-0.879	37.517	-7.102	-7.102	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.017	-0.023	30.597	-0.179	-0.179	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.011	0.025	33.813	0.078	0.078	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.041	-0.042	31.989	-0.307	-0.307	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.000	0.013	32.074	-0.213	-0.213	0.000	0.000	0.000	0.000
162	A	168	PRO	0	0.003	-0.003	32.490	0.133	0.133	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.002	0.004	33.301	-0.235	-0.235	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.016	0.012	30.266	0.062	0.062	0.000	0.000	0.000	0.000
165	A	171	HIS	0	-0.010	-0.011	29.256	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.042	0.025	32.534	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.012	0.005	31.701	-0.325	-0.325	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.004	-0.004	31.922	0.323	0.323	0.000	0.000	0.000	0.000
169	A	175	TYR	0	-0.008	-0.017	30.635	-0.392	-0.392	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.862	0.911	31.762	8.975	8.975	0.000	0.000	0.000	0.000
171	A	178	PHE	0	0.029	0.017	29.803	0.134	0.134	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.057	0.019	33.309	-0.059	-0.059	0.000	0.000	0.000	0.000
173	A	180	SER	0	-0.002	-0.002	31.775	-0.215	-0.215	0.000	0.000	0.000	0.000
174	A	181	PHE	0	0.050	0.031	33.934	0.145	0.145	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.894	0.942	32.121	8.598	8.598	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.954	-0.976	32.265	-8.824	-8.824	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.035	0.026	30.917	-0.295	-0.295	0.000	0.000	0.000	0.000
178	A	185	PRO	0	-0.028	-0.012	27.169	0.019	0.019	0.000	0.000	0.000	0.000
179	A	186	TYR	0	-0.060	-0.028	21.704	0.092	0.092	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.869	-0.938	27.608	-9.592	-9.592	0.000	0.000	0.000	0.000
181	A	188	TRP	0	-0.072	-0.067	26.032	0.264	0.264	0.000	0.000	0.000	0.000
182	A	189	SER	0	0.040	0.011	32.298	0.036	0.036	0.000	0.000	0.000	0.000
183	A	190	ASN	0	-0.053	-0.022	34.176	-0.351	-0.351	0.000	0.000	0.000	0.000
184	A	191	SER	0	0.017	0.003	33.494	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	192	SER	0	0.011	0.014	35.108	0.112	0.112	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.840	-0.900	36.948	-7.253	-7.253	0.000	0.000	0.000	0.000
187	A	194	PRO	0	-0.013	-0.016	35.586	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.011	0.027	36.472	0.206	0.206	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.013	-0.002	36.063	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	197	VAL	0	0.004	-0.003	35.520	0.180	0.180	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.044	-0.017	36.485	-0.166	-0.166	0.000	0.000	0.000	0.000
192	A	199	VAL	0	0.006	0.006	35.138	0.124	0.124	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.032	-0.001	38.314	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:6:ARG)