FMO DATABASE

FMODB ID: G54M1

Calculation Name: 2REM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2REM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PDE3

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:

Apendix: None

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2040102.524282
FMO2-HF: Nuclear repulsion	1967620.45213
FMO2-HF: Total energy	-72482.072152
FMO2-MP2: Total energy	-72696.943008

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:4:HIS)

Summations of interaction energy for fragment #1(A:4:HIS)

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.
-202.221	-195.728	19.221	-11.854	-13.859	-0.113

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.928

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	6	PRO	0	-0.003	0.004	2.655	-13.723	-9.575	2.448	-2.472	-4.124	-0.003
4	A	7	VAL	0	-0.009	-0.005	2.091	10.533	11.405	2.221	-0.990	-2.103	-0.008
5	A	8	VAL	0	-0.001	0.002	4.465	0.405	0.454	-0.001	-0.009	-0.039	0.000
6	A	9	GLY	0	-0.040	-0.035	7.197	-0.430	-0.430	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.976	-0.972	3.517	-62.926	-61.936	0.018	-0.409	-0.599	-0.003
8	A	11	ASP	-1	-0.748	-0.869	1.771	-131.800	-131.566	14.538	-7.957	-6.816	-0.099
9	A	12	TYR	0	0.032	0.020	4.953	8.659	8.740	-0.001	-0.007	-0.072	0.000
10	A	13	VAL	0	0.005	0.018	8.289	-0.690	-0.690	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.824	-0.900	11.141	-19.419	-19.419	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.052	-0.018	14.056	0.714	0.714	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.033	0.022	17.423	0.406	0.406	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.888	-0.962	20.099	-12.448	-12.448	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.018	0.000	20.284	0.564	0.564	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.924	0.953	21.327	11.818	11.818	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.026	0.002	22.443	-0.240	-0.240	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.030	-0.032	23.424	0.620	0.620	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.033	-0.013	25.387	0.649	0.649	0.000	0.000	0.000	0.000
20	A	23	PRO	0	0.025	0.004	26.533	-0.440	-0.440	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.038	0.039	22.490	0.205	0.205	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.030	-0.014	26.443	0.069	0.069	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.016	0.001	27.450	0.203	0.203	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.809	0.913	25.002	11.549	11.549	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.018	0.008	18.333	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.770	-0.865	21.248	-13.653	-13.653	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.011	0.012	16.664	-0.885	-0.885	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.008	-0.008	19.093	0.870	0.870	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.823	-0.931	18.109	-16.656	-16.656	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.028	-0.018	19.206	1.021	1.021	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.058	0.008	19.952	-0.626	-0.626	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.075	0.009	22.351	0.543	0.543	0.000	0.000	0.000	0.000
33	A	36	TYR	0	0.002	-0.030	24.904	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.032	0.028	27.565	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	38	CYS	0	-0.080	0.010	21.596	-0.248	-0.248	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.080	0.039	22.827	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	40	HIS	0	0.037	0.006	17.938	-0.189	-0.189	0.000	0.000	0.000	0.000
38	A	41	CYS	0	-0.043	0.007	19.600	-0.437	-0.437	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.032	0.022	21.101	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.004	-0.003	20.129	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.051	-0.015	14.592	-0.494	-0.494	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.783	-0.888	18.933	-13.172	-13.172	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.023	0.013	21.737	-0.198	-0.198	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.901	0.953	15.900	17.611	17.611	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.008	0.008	16.949	-0.464	-0.464	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.014	-0.029	18.923	0.182	0.182	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.031	-0.010	20.611	0.247	0.247	0.000	0.000	0.000	0.000
48	A	51	TRP	0	-0.070	-0.062	14.792	0.698	0.698	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.026	0.009	19.001	0.014	0.014	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.058	-0.032	21.410	0.339	0.339	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.902	0.959	15.507	18.062	18.062	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.024	0.009	16.231	0.106	0.106	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.016	0.018	20.730	0.820	0.820	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.992	0.971	22.749	10.779	10.779	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.786	-0.855	22.230	-14.416	-14.416	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.050	0.045	19.706	-0.228	-0.228	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.706	0.832	22.740	13.135	13.135	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.022	0.009	19.961	-0.431	-0.431	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.063	-0.037	22.374	0.958	0.958	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.025	0.032	22.653	-0.596	-0.596	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.035	-0.025	23.533	0.617	0.617	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.025	0.016	24.057	-0.439	-0.439	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.028	-0.011	23.501	0.019	0.019	0.000	0.000	0.000	0.000
64	A	67	VAL	0	-0.068	-0.022	25.402	0.388	0.388	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.027	-0.025	21.415	-0.138	-0.138	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.032	0.033	27.627	0.064	0.064	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.005	-0.021	30.714	-0.170	-0.170	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.022	-0.005	29.954	0.116	0.116	0.000	0.000	0.000	0.000
69	A	72	TRP	0	-0.002	0.007	22.884	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.792	-0.900	29.791	-10.209	-10.209	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.024	0.010	32.376	0.041	0.041	0.000	0.000	0.000	0.000
72	A	75	PHE	0	0.064	0.020	30.410	0.050	0.050	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.007	0.004	29.530	-0.125	-0.125	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.796	0.883	30.763	8.693	8.693	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.004	0.001	33.465	0.174	0.174	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.025	0.022	28.802	0.073	0.073	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.010	-0.007	30.720	0.101	0.101	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.018	0.005	33.448	0.167	0.167	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.024	0.012	33.920	0.186	0.186	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.927	-0.988	32.121	-9.993	-9.993	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.074	-0.038	34.293	0.141	0.141	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.067	-0.037	37.395	0.237	0.237	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.007	0.016	36.548	0.152	0.152	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.048	-0.040	36.557	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.017	0.037	31.242	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.947	0.963	29.445	10.323	10.323	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.912	0.972	31.242	8.167	8.167	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.001	-0.012	33.430	0.049	0.049	0.000	0.000	0.000	0.000
89	A	92	HIS	0	0.012	0.047	24.678	0.523	0.523	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.051	0.006	27.351	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.035	0.024	29.166	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.003	0.015	30.972	0.193	0.193	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.010	0.005	24.105	0.024	0.024	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.812	-0.905	28.983	-9.334	-9.334	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.035	-0.016	31.032	0.183	0.183	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.041	-0.018	30.187	0.187	0.187	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.087	-0.061	26.862	0.116	0.116	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.972	-0.975	28.286	-10.947	-10.947	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.767	0.878	31.950	9.177	9.177	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.030	0.032	34.487	0.245	0.245	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.049	-0.031	36.017	0.185	0.185	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.051	-0.025	35.235	0.196	0.196	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.021	0.030	35.267	-0.282	-0.282	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.043	0.004	29.889	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.026	-0.038	33.838	-0.207	-0.207	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.046	-0.030	36.423	0.006	0.006	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.026	0.051	35.502	0.188	0.188	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.047	0.014	38.565	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.045	-0.040	40.709	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.891	-0.944	42.019	-7.146	-7.146	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.779	-0.893	40.323	-7.776	-7.776	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.057	-0.027	36.014	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.020	-0.018	39.740	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.018	0.001	42.726	0.051	0.051	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.025	0.014	34.609	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.008	-0.026	33.881	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.000	0.019	40.232	0.040	0.040	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.018	0.002	41.693	0.131	0.131	0.000	0.000	0.000	0.000
119	A	122	TYR	0	-0.060	-0.049	36.522	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.016	-0.011	40.958	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.061	-0.022	40.580	0.098	0.098	0.000	0.000	0.000	0.000
122	A	125	GLN	0	0.037	0.011	43.912	0.050	0.050	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.090	0.039	45.523	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.849	-0.917	46.191	-6.484	-6.484	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.938	0.967	43.787	7.171	7.171	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.024	0.020	38.007	-0.151	-0.151	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.034	0.018	42.388	-0.175	-0.175	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.018	-0.009	44.119	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.077	-0.055	39.706	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.005	-0.013	36.863	-0.151	-0.151	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.042	-0.024	40.038	-0.249	-0.249	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.037	0.037	41.916	0.130	0.130	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.022	-0.009	41.035	-0.210	-0.210	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.773	-0.851	37.459	-8.834	-8.834	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.047	0.022	36.030	-0.282	-0.282	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.762	-0.839	35.965	-8.896	-8.896	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.861	0.907	36.098	8.366	8.366	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.854	0.915	32.764	9.045	9.045	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.012	0.012	31.743	-0.414	-0.414	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.005	-0.013	31.667	-0.570	-0.570	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.036	-0.003	30.619	-0.255	-0.255	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.016	0.000	27.609	-0.406	-0.406	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.913	0.953	26.852	9.397	9.397	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.024	-0.015	27.462	-0.322	-0.322	0.000	0.000	0.000	0.000
145	A	148	TYR	0	0.025	0.008	20.975	-0.518	-0.518	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.046	0.022	22.894	-0.642	-0.642	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.062	-0.037	22.955	-0.439	-0.439	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.799	0.909	22.643	13.135	13.135	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.001	-0.007	17.939	-0.411	-0.411	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.871	0.945	18.533	13.179	13.179	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.045	0.023	17.406	-0.792	-0.792	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.013	-0.001	16.392	0.960	0.960	0.000	0.000	0.000	0.000
153	A	156	GLY	0	-0.008	0.003	16.905	-0.754	-0.754	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.033	-0.016	18.293	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.038	-0.013	15.583	0.335	0.335	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.022	-0.017	15.161	-1.384	-1.384	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.017	0.016	13.404	1.279	1.279	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.017	-0.002	14.410	-1.279	-1.279	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.014	0.004	13.995	1.127	1.127	0.000	0.000	0.000	0.000
160	A	163	ASN	0	0.011	-0.035	16.495	0.366	0.366	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.011	-0.006	19.273	0.528	0.528	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.793	0.892	16.265	18.375	18.375	0.000	0.000	0.000	0.000
163	A	166	TYR	0	-0.032	-0.021	11.960	-0.888	-0.888	0.000	0.000	0.000	0.000
164	A	167	MET	0	-0.016	0.020	13.015	1.014	1.014	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.018	-0.022	8.741	-1.778	-1.778	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.063	-0.038	7.619	3.418	3.418	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.038	0.020	6.770	-4.164	-4.164	0.000	0.000	0.000	0.000
168	A	171	HIS	0	-0.080	-0.041	6.771	4.578	4.578	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.798	-0.894	8.343	-27.764	-27.764	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.026	0.015	10.104	-1.616	-1.616	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.825	-0.936	10.692	-21.404	-21.404	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.837	-0.917	4.748	-55.007	-54.934	-0.001	-0.005	-0.067	0.000
173	A	176	THR	0	0.002	-0.011	7.498	-2.017	-2.017	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.019	0.003	9.590	0.303	0.303	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.880	0.948	5.619	40.741	40.741	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.006	0.002	4.746	0.417	0.463	-0.001	-0.005	-0.039	0.000
177	A	180	THR	0	-0.011	-0.029	7.882	2.392	2.392	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.852	-0.916	10.866	-21.425	-21.425	0.000	0.000	0.000	0.000
179	A	182	TYR	0	0.011	0.017	8.166	2.028	2.028	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.005	-0.003	9.760	2.043	2.043	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.008	-0.006	12.102	2.097	2.097	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.057	-0.043	13.011	1.944	1.944	0.000	0.000	0.000	0.000
183	A	186	ARG	1	0.887	0.953	10.040	28.519	28.519	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.823	-0.904	14.720	-17.323	-17.323	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.850	0.891	17.420	17.774	17.774	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.040	-0.010	16.578	1.003	1.003	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.011	0.002	17.931	0.783	0.783	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.093	-0.050	19.680	0.960	0.960	0.000	0.000	0.000	0.000
189	A	192	HIS	0	-0.068	-0.027	21.136	1.043	1.043	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.028	-0.003	21.318	0.292	0.292	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)