FMO DATABASE

FMODB ID: 6YNMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1985664.082218
FMO2-HF: Nuclear repulsion	1909302.717954
FMO2-HF: Total energy	-76361.364263
FMO2-MP2: Total energy	-76581.313428

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.
-101.485	-92.777	6.86	-4.54	-11.032	-0.03

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 : 0.969

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	-0.013	-0.001	3.868	-1.196	0.229	-0.012	-0.612	-0.802	0.001
4	A	9	SER	0	-0.006	0.012	6.761	2.186	2.186	0.000	0.000	0.000	0.000
5	A	10	PHE	0	-0.046	-0.038	8.554	-0.563	-0.563	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.016	0.011	11.832	0.937	0.937	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.025	0.010	15.380	-0.250	-0.250	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.030	0.004	19.050	0.392	0.392	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.051	0.002	21.937	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.033	0.014	21.703	-0.065	-0.065	0.000	0.000	0.000	0.000
11	A	16	HIS	1	0.786	0.856	20.276	12.543	12.543	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.045	-0.001	22.097	0.099	0.099	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.025	0.012	25.704	0.031	0.031	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.873	0.940	28.127	8.674	8.674	0.000	0.000	0.000	0.000
15	A	20	SER	0	0.033	-0.003	31.347	-0.268	-0.268	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-1.007	-1.002	32.569	-8.436	-8.436	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.871	-0.911	30.273	-9.938	-9.938	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.030	-0.027	26.837	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.027	0.000	22.291	0.083	0.083	0.000	0.000	0.000	0.000
20	A	25	ILE	0	-0.014	-0.008	19.594	-0.315	-0.315	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.020	-0.003	17.188	-0.135	-0.135	0.000	0.000	0.000	0.000
22	A	27	GLN	0	0.004	0.005	15.147	-0.974	-0.974	0.000	0.000	0.000	0.000
23	A	28	CYS	0	-0.064	-0.020	10.444	0.451	0.451	0.000	0.000	0.000	0.000
24	A	29	TRP	0	0.018	-0.002	10.038	0.414	0.414	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.011	-0.018	5.542	-3.530	-3.530	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.845	-0.909	7.037	-26.559	-26.559	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.082	-0.031	3.143	-0.663	-0.015	0.033	-0.141	-0.540	-0.001
28	A	33	MET	0	0.015	0.003	6.414	-0.653	-0.653	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.024	-0.007	2.081	-8.423	-7.142	1.617	-0.959	-1.939	-0.003
30	A	35	GLU	-1	-0.797	-0.870	6.832	-24.496	-24.496	0.000	0.000	0.000	0.000
31	A	36	HIS	1	0.729	0.836	7.939	29.043	29.043	0.000	0.000	0.000	0.000
32	A	37	PHE	0	0.034	0.010	7.078	-5.700	-5.700	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.041	-0.025	8.769	3.013	3.013	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.029	0.025	10.479	-1.419	-1.419	0.000	0.000	0.000	0.000
35	A	40	HIS	0	-0.048	-0.050	13.227	0.951	0.951	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.839	0.942	14.826	13.615	13.615	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.820	-0.908	14.584	-18.736	-18.736	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.030	0.000	18.844	0.608	0.608	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.923	0.944	22.535	10.479	10.479	0.000	0.000	0.000	0.000
40	A	45	PHE	0	0.024	0.012	24.864	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	46	ASN	0	0.021	0.037	19.350	0.457	0.457	0.000	0.000	0.000	0.000
42	A	47	ASN	0	0.016	-0.001	19.297	0.364	0.364	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.017	-0.002	13.464	-0.615	-0.615	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.008	0.015	15.167	0.890	0.890	0.000	0.000	0.000	0.000
45	A	50	HIS	0	0.058	0.026	11.440	-2.386	-2.386	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.012	-0.004	12.583	1.509	1.509	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.002	0.003	12.011	-2.031	-2.031	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.033	-0.020	11.896	1.180	1.180	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.846	-0.914	11.514	-22.151	-22.151	0.000	0.000	0.000	0.000
50	A	55	HIS	0	0.046	0.012	10.245	-2.324	-2.324	0.000	0.000	0.000	0.000
51	A	56	HIS	0	-0.095	-0.046	13.820	1.996	1.996	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.898	-0.951	15.591	-19.000	-19.000	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.004	0.004	14.102	1.061	1.061	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.047	-0.024	11.598	-1.266	-1.266	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.028	0.013	8.898	0.703	0.703	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.862	0.909	10.958	17.900	17.900	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.026	0.029	12.214	0.569	0.569	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.002	-0.012	13.892	0.098	0.098	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.030	0.010	12.522	0.665	0.665	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.004	0.005	17.962	0.331	0.331	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.018	-0.012	19.638	-0.199	-0.199	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.049	0.017	23.203	0.255	0.255	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.008	-0.005	26.997	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	69	MET	0	-0.059	0.004	25.482	-0.219	-0.219	0.000	0.000	0.000	0.000
65	A	70	MET	0	0.050	0.010	28.600	0.490	0.490	0.000	0.000	0.000	0.000
66	A	71	PRO	0	0.064	0.022	28.667	-0.443	-0.443	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.040	-0.011	27.211	-0.308	-0.308	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.048	-0.022	24.000	-0.514	-0.514	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.018	0.038	24.123	-0.536	-0.536	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.015	-0.005	22.789	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.009	-0.014	17.153	0.003	0.003	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.036	-0.036	16.559	-0.397	-0.397	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.822	0.899	11.086	20.863	20.863	0.000	0.000	0.000	0.000
74	A	80	TYR	0	0.026	0.013	6.382	-1.517	-1.517	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.059	0.022	4.618	5.550	5.645	-0.001	-0.016	-0.078	0.000
76	A	82	SER	0	-0.049	-0.044	2.826	-19.293	-17.261	0.135	-1.185	-0.982	-0.014
77	A	83	VAL	0	0.085	0.049	4.435	4.012	4.119	-0.001	-0.007	-0.099	0.000
78	A	84	PRO	0	-0.028	-0.010	5.588	4.565	4.565	0.000	0.000	0.000	0.000
79	A	85	HIS	0	0.031	0.019	8.508	0.107	0.107	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.016	0.014	10.618	-1.484	-1.484	0.000	0.000	0.000	0.000
81	A	87	PRO	0	-0.014	-0.012	11.663	1.019	1.019	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.018	-0.020	7.508	-0.245	-0.245	0.000	0.000	0.000	0.000
83	A	89	GLN	0	-0.021	-0.021	4.565	-1.210	-1.127	-0.001	-0.004	-0.078	0.000
84	A	90	LEU	0	-0.041	-0.011	3.082	-14.835	-13.533	0.041	-0.671	-0.673	-0.006
85	A	91	SER	0	-0.035	-0.014	2.420	-8.832	-6.409	3.651	-2.350	-3.725	-0.005
86	A	92	ALA	0	-0.001	-0.002	2.105	9.845	9.073	1.399	1.426	-2.053	-0.002
87	A	93	PRO	0	0.034	0.016	4.114	-3.319	-3.235	-0.001	-0.021	-0.063	0.000
88	A	94	SER	0	0.001	0.011	7.110	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.815	-0.897	8.799	-20.933	-20.933	0.000	0.000	0.000	0.000
90	A	96	PRO	0	-0.030	-0.004	10.837	-0.537	-0.537	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.003	-0.002	14.462	0.704	0.704	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.836	-0.903	17.066	-14.232	-14.232	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.017	0.025	18.993	0.482	0.482	0.000	0.000	0.000	0.000
94	A	100	VAL	0	-0.009	-0.011	22.798	0.230	0.230	0.000	0.000	0.000	0.000
95	A	101	ILE	0	0.023	0.035	26.286	0.014	0.014	0.000	0.000	0.000	0.000
96	A	102	ILE	0	0.005	-0.002	28.932	0.334	0.334	0.000	0.000	0.000	0.000
97	A	103	GLY	0	-0.056	-0.057	31.502	0.059	0.059	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.007	0.009	33.408	0.191	0.191	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.012	-0.003	35.132	0.324	0.324	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.837	-0.889	39.026	-7.017	-7.017	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.839	0.911	38.951	6.963	6.963	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.040	-0.014	36.826	0.186	0.186	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.004	0.003	40.112	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.007	-0.013	36.184	-0.140	-0.140	0.000	0.000	0.000	0.000
105	A	111	SER	0	-0.028	-0.008	40.068	0.173	0.173	0.000	0.000	0.000	0.000
106	A	112	ALA	0	0.035	0.001	40.395	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	113	GLN	0	0.005	0.031	41.543	0.253	0.253	0.000	0.000	0.000	0.000
108	A	114	PRO	0	0.045	0.007	42.061	-0.148	-0.148	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.029	0.002	43.463	0.139	0.139	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.016	-0.012	40.986	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	117	THR	0	0.004	0.006	40.725	-0.180	-0.180	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.003	0.012	38.780	0.126	0.126	0.000	0.000	0.000	0.000
113	A	119	GLN	0	0.046	0.024	41.264	0.015	0.015	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.019	-0.003	37.938	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.015	-0.002	37.351	0.145	0.145	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.898	-0.943	38.278	-6.700	-6.700	0.000	0.000	0.000	0.000
117	A	123	ASN	0	-0.011	-0.016	36.869	-0.368	-0.368	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.005	0.010	37.690	0.170	0.170	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.013	-0.016	37.263	-0.261	-0.261	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.002	0.010	34.639	0.153	0.153	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.022	-0.032	37.530	-0.125	-0.125	0.000	0.000	0.000	0.000
122	A	128	CYS	0	-0.061	-0.024	32.550	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.018	-0.022	38.775	0.022	0.022	0.000	0.000	0.000	0.000
124	A	130	SER	0	0.057	0.021	41.473	0.015	0.015	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.857	0.904	43.418	6.257	6.257	0.000	0.000	0.000	0.000
126	A	132	SER	0	0.025	0.007	42.140	0.068	0.068	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.047	-0.026	42.654	0.003	0.003	0.000	0.000	0.000	0.000
128	A	134	TYR	0	-0.058	-0.041	37.538	-0.156	-0.156	0.000	0.000	0.000	0.000
129	A	135	ASP	-1	-0.792	-0.897	35.970	-8.049	-8.049	0.000	0.000	0.000	0.000
130	A	136	MET	0	-0.090	-0.029	31.154	-0.123	-0.123	0.000	0.000	0.000	0.000
131	A	137	TYR	0	0.001	-0.017	34.046	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	138	HIS	1	0.840	0.904	28.211	9.639	9.639	0.000	0.000	0.000	0.000
133	A	139	LEU	0	0.004	0.012	30.657	0.121	0.121	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.001	-0.008	27.228	-0.298	-0.298	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.848	0.902	26.923	9.958	9.958	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.809	-0.877	27.318	-9.092	-9.092	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.019	0.011	25.792	0.131	0.131	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.900	-0.926	22.802	-10.858	-10.858	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.012	-0.022	19.375	0.026	0.026	0.000	0.000	0.000	0.000
140	A	146	HIS	0	0.000	0.004	16.833	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.802	-0.888	22.257	-11.168	-11.168	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.843	0.929	25.821	9.130	9.130	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.934	0.960	24.373	11.151	11.151	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.002	0.003	29.558	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	151	PRO	0	0.012	-0.007	32.734	0.008	0.008	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.032	0.002	35.330	0.116	0.116	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.000	-0.004	38.468	0.041	0.041	0.000	0.000	0.000	0.000
148	A	154	ARG	1	0.875	0.950	41.759	6.356	6.356	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.002	-0.011	45.005	0.148	0.148	0.000	0.000	0.000	0.000
150	A	156	ILE	0	0.072	0.013	47.721	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	157	ASN	0	0.029	0.008	50.673	0.072	0.072	0.000	0.000	0.000	0.000
152	A	158	GLY	0	-0.013	0.004	49.335	0.052	0.052	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.028	0.004	45.164	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	160	PHE	0	0.048	0.046	41.749	0.051	0.051	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.009	-0.002	40.940	0.037	0.037	0.000	0.000	0.000	0.000
156	A	162	ALA	0	0.025	0.021	36.298	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.813	-0.871	37.752	-7.118	-7.118	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.005	-0.015	31.282	-0.161	-0.161	0.000	0.000	0.000	0.000
159	A	165	PRO	0	-0.006	0.013	34.562	0.063	0.063	0.000	0.000	0.000	0.000
160	A	166	LEU	0	0.020	0.000	32.406	-0.292	-0.292	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.014	0.022	31.894	-0.318	-0.318	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.001	0.001	32.598	0.154	0.154	0.000	0.000	0.000	0.000
163	A	169	ALA	0	-0.009	-0.003	33.773	-0.228	-0.228	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.006	0.003	30.755	0.104	0.104	0.000	0.000	0.000	0.000
165	A	171	HIS	0	-0.015	-0.024	29.321	-0.068	-0.068	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.035	0.026	33.056	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	GLY	0	-0.009	-0.007	32.155	-0.324	-0.324	0.000	0.000	0.000	0.000
168	A	174	THR	0	-0.018	-0.021	32.854	0.285	0.285	0.000	0.000	0.000	0.000
169	A	175	TYR	0	0.028	0.008	30.815	-0.397	-0.397	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.856	0.904	32.302	8.952	8.952	0.000	0.000	0.000	0.000
171	A	178	PHE	0	0.046	0.025	29.866	0.152	0.152	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.037	0.013	33.901	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.001	0.006	32.343	-0.184	-0.184	0.000	0.000	0.000	0.000
174	A	181	PHE	0	0.045	0.029	34.497	0.186	0.186	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.875	0.930	32.409	8.711	8.711	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.940	-0.974	32.841	-8.989	-8.989	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.052	0.038	31.119	-0.327	-0.327	0.000	0.000	0.000	0.000
178	A	185	PRO	0	-0.023	-0.015	27.527	0.028	0.028	0.000	0.000	0.000	0.000
179	A	186	TYR	0	-0.051	-0.021	22.144	0.038	0.038	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.821	-0.901	27.899	-9.594	-9.594	0.000	0.000	0.000	0.000
181	A	188	TRP	0	-0.077	-0.073	26.227	0.254	0.254	0.000	0.000	0.000	0.000
182	A	189	SER	0	0.005	-0.004	32.694	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	190	ASN	0	-0.034	-0.010	34.445	-0.335	-0.335	0.000	0.000	0.000	0.000
184	A	191	SER	0	0.003	-0.011	34.141	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.002	0.007	35.637	0.114	0.114	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.821	-0.877	37.493	-7.256	-7.256	0.000	0.000	0.000	0.000
187	A	194	PRO	0	-0.007	-0.015	36.355	-0.091	-0.091	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.003	0.012	36.915	0.221	0.221	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.018	-0.007	36.451	-0.194	-0.194	0.000	0.000	0.000	0.000
190	A	197	VAL	0	0.000	0.007	35.930	0.194	0.194	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.027	-0.016	36.803	-0.177	-0.177	0.000	0.000	0.000	0.000
192	A	199	VAL	0	-0.006	-0.008	35.759	0.091	0.091	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.033	-0.004	38.841	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)