FMO DATABASE

FMODB ID: MN2ZZ

Calculation Name: 1WWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WWM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLX4

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	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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2063431.070305
FMO2-HF: Nuclear repulsion	1991653.00634
FMO2-HF: Total energy	-71778.063966
FMO2-MP2: Total energy	-71993.697627

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
136.501	143.102	0.856	-2.706	-4.747	0.035

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.968

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	13	PRO	0	-0.084	-0.017	3.697	3.333	4.793	-0.002	-0.332	-1.125	0.006
4	A	14	GLY	0	0.047	0.014	5.326	-6.850	-6.850	0.000	0.000	0.000	0.000
5	A	15	LEU	0	-0.016	-0.012	6.368	-2.378	-2.378	0.000	0.000	0.000	0.000
6	A	16	LEU	0	0.048	0.035	3.541	-9.883	-8.225	0.051	-0.684	-1.024	0.005
7	A	17	GLU	-1	-0.827	-0.940	5.432	42.356	42.384	-0.001	0.000	-0.027	0.000
8	A	18	GLU	-1	-0.849	-0.903	8.049	20.735	20.735	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.022	0.008	7.817	-3.353	-3.353	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.846	0.935	7.518	-38.755	-38.755	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.033	-0.010	11.487	-2.528	-2.528	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.049	-0.006	13.580	-2.053	-2.053	0.000	0.000	0.000	0.000
13	A	23	PRO	0	-0.037	-0.019	15.960	-0.455	-0.455	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.012	-0.009	16.982	-0.839	-0.839	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.867	0.933	20.259	-13.687	-13.687	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.012	0.017	18.987	-0.225	-0.225	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.844	-0.928	23.138	10.750	10.750	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.823	-0.895	25.861	11.868	11.868	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.910	-0.949	26.921	10.133	10.133	0.000	0.000	0.000	0.000
20	A	30	ARG	1	0.831	0.889	23.792	-12.855	-12.855	0.000	0.000	0.000	0.000
21	A	31	PHE	0	-0.026	-0.014	18.575	0.327	0.327	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.892	0.911	23.517	-11.015	-11.015	0.000	0.000	0.000	0.000
23	A	33	PHE	0	-0.001	0.008	25.685	0.174	0.174	0.000	0.000	0.000	0.000
24	A	34	TRP	0	-0.055	-0.045	16.009	-0.205	-0.205	0.000	0.000	0.000	0.000
25	A	35	LEU	0	0.017	0.017	19.910	0.525	0.525	0.000	0.000	0.000	0.000
26	A	36	GLN	0	-0.038	-0.028	22.493	0.155	0.155	0.000	0.000	0.000	0.000
27	A	37	GLN	0	-0.132	-0.070	23.791	-0.443	-0.443	0.000	0.000	0.000	0.000
28	A	38	ASP	-1	-0.806	-0.904	18.303	17.680	17.680	0.000	0.000	0.000	0.000
29	A	39	TYR	0	0.023	0.024	21.457	0.202	0.202	0.000	0.000	0.000	0.000
30	A	40	PRO	0	-0.014	-0.022	23.729	0.089	0.089	0.000	0.000	0.000	0.000
31	A	41	PHE	0	-0.014	-0.012	14.339	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	42	VAL	0	0.075	0.044	19.153	0.409	0.409	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.896	-0.945	20.709	12.000	12.000	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.027	-0.019	20.529	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.033	0.009	15.046	0.172	0.172	0.000	0.000	0.000	0.000
36	A	46	TYR	0	0.009	0.018	19.205	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.899	0.951	22.257	-12.048	-12.048	0.000	0.000	0.000	0.000
38	A	48	TYR	0	-0.036	-0.032	14.480	-0.317	-0.317	0.000	0.000	0.000	0.000
39	A	49	GLN	0	0.016	-0.022	18.555	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.009	-0.001	20.657	-0.358	-0.358	0.000	0.000	0.000	0.000
41	A	51	GLY	0	-0.023	-0.007	23.004	-0.457	-0.457	0.000	0.000	0.000	0.000
42	A	52	LEU	0	-0.031	-0.008	17.267	-0.185	-0.185	0.000	0.000	0.000	0.000
43	A	53	LEU	0	0.006	-0.009	21.159	-0.376	-0.376	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.066	-0.015	24.198	-0.558	-0.558	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.834	-0.907	22.673	13.169	13.169	0.000	0.000	0.000	0.000
46	A	56	ALA	0	-0.026	0.007	21.978	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	57	PRO	0	0.003	0.007	21.749	-0.788	-0.788	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.043	0.006	24.470	0.226	0.226	0.000	0.000	0.000	0.000
49	A	59	ALA	0	-0.046	-0.039	23.774	0.112	0.112	0.000	0.000	0.000	0.000
50	A	60	HIS	0	0.051	0.040	19.017	0.405	0.405	0.000	0.000	0.000	0.000
51	A	61	ARG	1	0.878	0.943	21.448	-10.945	-10.945	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.010	0.012	23.683	0.136	0.136	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.076	0.029	18.892	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.033	0.015	17.889	0.250	0.250	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.028	-0.010	20.987	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	66	GLN	0	-0.008	0.001	21.900	-0.204	-0.204	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.015	0.017	18.136	0.060	0.060	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.012	-0.003	19.985	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	69	MET	0	-0.035	-0.018	22.529	-0.371	-0.371	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.050	0.036	20.194	-0.246	-0.246	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.017	0.018	19.935	0.224	0.224	0.000	0.000	0.000	0.000
62	A	72	VAL	0	-0.032	-0.025	21.637	-0.284	-0.284	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.915	-0.963	24.861	11.648	11.648	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.918	-0.951	19.310	16.098	16.098	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.049	-0.034	23.652	-0.213	-0.213	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.891	-0.950	25.740	10.006	10.006	0.000	0.000	0.000	0.000
67	A	77	TRP	0	-0.042	-0.023	24.488	-0.262	-0.262	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.008	-0.003	22.691	-0.342	-0.342	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.061	-0.020	26.950	-0.361	-0.361	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.062	-0.025	30.415	-0.380	-0.380	0.000	0.000	0.000	0.000
71	A	81	GLN	0	-0.009	0.018	27.531	-0.217	-0.217	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.007	-0.003	29.969	0.164	0.164	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.003	0.022	27.685	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	84	SER	0	0.004	-0.014	29.671	-0.406	-0.406	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.001	0.006	29.329	0.147	0.147	0.000	0.000	0.000	0.000
76	A	86	SER	0	-0.078	-0.026	30.112	0.113	0.113	0.000	0.000	0.000	0.000
77	A	87	ALA	0	0.045	0.011	30.348	-0.323	-0.323	0.000	0.000	0.000	0.000
78	A	88	PRO	0	-0.053	-0.018	29.938	0.254	0.254	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.062	0.032	24.269	0.162	0.162	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.036	0.025	23.715	0.125	0.125	0.000	0.000	0.000	0.000
81	A	91	PRO	0	0.042	-0.001	23.872	0.436	0.436	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.018	-0.003	18.809	0.301	0.301	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.891	0.931	19.532	-15.031	-15.031	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.021	-0.003	20.543	0.257	0.257	0.000	0.000	0.000	0.000
85	A	95	GLY	0	-0.010	-0.006	20.593	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	96	TYR	0	-0.037	-0.049	12.203	0.698	0.698	0.000	0.000	0.000	0.000
87	A	97	ILE	0	0.034	0.013	17.522	0.514	0.514	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.008	-0.001	20.056	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.008	0.003	13.713	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	100	LEU	0	0.037	0.034	14.923	0.236	0.236	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.906	-0.966	17.619	13.182	13.182	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.874	-0.880	18.183	17.260	17.260	0.000	0.000	0.000	0.000
93	A	103	MET	0	-0.006	-0.001	11.150	-0.162	-0.162	0.000	0.000	0.000	0.000
94	A	104	GLY	0	-0.024	-0.008	16.925	-0.141	-0.141	0.000	0.000	0.000	0.000
95	A	105	ARG	1	0.843	0.926	19.845	-14.697	-14.697	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.033	0.010	14.818	-0.546	-0.546	0.000	0.000	0.000	0.000
97	A	107	PRO	0	0.047	0.012	17.302	-0.406	-0.406	0.000	0.000	0.000	0.000
98	A	108	TYR	0	0.040	0.004	17.182	1.019	1.019	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.030	0.000	15.338	0.711	0.711	0.000	0.000	0.000	0.000
100	A	110	TYR	0	0.030	0.015	12.065	0.425	0.425	0.000	0.000	0.000	0.000
101	A	111	ARG	1	0.774	0.882	12.409	-13.545	-13.545	0.000	0.000	0.000	0.000
102	A	112	VAL	0	0.008	0.005	13.828	0.981	0.981	0.000	0.000	0.000	0.000
103	A	113	VAL	0	0.010	0.017	8.092	1.127	1.127	0.000	0.000	0.000	0.000
104	A	114	PHE	0	-0.001	-0.019	8.807	2.629	2.629	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.006	0.013	10.437	1.565	1.565	0.000	0.000	0.000	0.000
106	A	116	TYR	0	-0.025	-0.018	6.336	1.900	1.900	0.000	0.000	0.000	0.000
107	A	117	PHE	0	-0.010	-0.009	2.554	-6.685	-4.115	0.776	-1.501	-1.845	0.023
108	A	118	LEU	0	-0.014	-0.013	6.987	2.617	2.617	0.000	0.000	0.000	0.000
109	A	119	ASN	0	0.005	-0.004	9.419	-0.712	-0.712	0.000	0.000	0.000	0.000
110	A	120	GLY	0	0.011	0.011	6.987	-0.969	-0.969	0.000	0.000	0.000	0.000
111	A	121	LEU	0	-0.020	-0.012	4.871	0.975	1.134	-0.001	-0.004	-0.154	0.000
112	A	122	PHE	0	0.004	-0.002	6.751	-1.986	-1.986	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.001	0.002	9.920	-1.445	-1.445	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.839	-0.907	5.542	36.398	36.398	0.000	0.000	0.000	0.000
115	A	125	ALA	0	-0.049	-0.025	8.644	-1.886	-1.886	0.000	0.000	0.000	0.000
116	A	126	TRP	0	0.023	-0.009	10.431	-2.257	-2.257	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.011	0.007	12.040	-1.564	-1.564	0.000	0.000	0.000	0.000
118	A	128	HIS	0	-0.050	-0.014	11.536	0.072	0.072	0.000	0.000	0.000	0.000
119	A	129	HIS	1	0.783	0.872	13.550	-23.347	-23.347	0.000	0.000	0.000	0.000
120	A	130	VAL	0	-0.016	0.001	16.042	-1.217	-1.217	0.000	0.000	0.000	0.000
121	A	131	PRO	0	-0.026	0.002	18.282	0.256	0.256	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.914	-0.963	19.465	15.926	15.926	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.960	-1.007	21.851	13.006	13.006	0.000	0.000	0.000	0.000
124	A	134	GLY	0	-0.002	0.009	25.533	-0.267	-0.267	0.000	0.000	0.000	0.000
125	A	135	PRO	0	0.013	0.003	26.998	0.115	0.115	0.000	0.000	0.000	0.000
126	A	136	TRP	0	0.027	0.013	22.430	0.152	0.152	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.075	0.054	22.828	0.536	0.536	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.970	-0.982	23.725	10.737	10.737	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.042	-0.015	22.316	0.140	0.140	0.000	0.000	0.000	0.000
130	A	140	SER	0	0.031	-0.007	19.143	0.335	0.335	0.000	0.000	0.000	0.000
131	A	141	GLN	0	-0.089	-0.036	20.562	0.343	0.343	0.000	0.000	0.000	0.000
132	A	142	HIS	0	-0.036	-0.029	22.611	-0.642	-0.642	0.000	0.000	0.000	0.000
133	A	143	TRP	0	-0.014	0.006	16.974	-0.742	-0.742	0.000	0.000	0.000	0.000
134	A	144	PHE	0	-0.027	-0.002	14.065	0.768	0.768	0.000	0.000	0.000	0.000
135	A	145	ALA	0	0.052	0.029	19.224	-0.588	-0.588	0.000	0.000	0.000	0.000
136	A	146	PRO	0	0.032	0.009	20.112	0.686	0.686	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.921	-0.965	20.870	13.342	13.342	0.000	0.000	0.000	0.000
138	A	148	PHE	0	0.018	0.019	12.638	0.554	0.554	0.000	0.000	0.000	0.000
139	A	149	GLN	0	0.039	-0.007	13.754	0.539	0.539	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.050	-0.006	15.738	0.444	0.444	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.050	0.006	17.066	0.132	0.132	0.000	0.000	0.000	0.000
142	A	152	LEU	0	0.003	-0.001	10.084	0.342	0.342	0.000	0.000	0.000	0.000
143	A	153	TYR	0	-0.036	-0.010	13.111	1.138	1.138	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.879	-0.948	14.453	15.731	15.731	0.000	0.000	0.000	0.000
145	A	155	LEU	0	-0.048	-0.031	13.039	-0.252	-0.252	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.855	-0.883	8.956	28.357	28.357	0.000	0.000	0.000	0.000
147	A	157	VAL	0	-0.032	-0.023	11.499	0.127	0.127	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.039	-0.008	14.410	-0.747	-0.747	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.003	-0.005	9.830	-0.368	-0.368	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.870	0.909	9.987	-23.350	-23.350	0.000	0.000	0.000	0.000
151	A	161	GLY	0	-0.023	0.007	11.308	-0.342	-0.342	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.040	-0.038	13.583	-0.569	-0.569	0.000	0.000	0.000	0.000
153	A	163	TRP	0	-0.051	-0.019	5.321	-0.700	-0.700	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.990	-1.003	11.002	15.878	15.878	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.971	-0.973	12.824	15.778	15.778	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.008	0.002	10.416	-0.548	-0.548	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.863	-0.933	11.905	20.082	20.082	0.000	0.000	0.000	0.000
158	A	168	PRO	0	0.070	0.015	8.906	1.190	1.190	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.883	-0.929	8.915	26.878	26.878	0.000	0.000	0.000	0.000
160	A	170	VAL	0	-0.039	-0.020	11.368	0.738	0.738	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.036	0.015	6.282	0.719	0.719	0.000	0.000	0.000	0.000
162	A	172	ARG	1	0.893	0.941	6.660	-24.987	-24.987	0.000	0.000	0.000	0.000
163	A	173	THR	0	-0.064	-0.024	8.090	1.145	1.145	0.000	0.000	0.000	0.000
164	A	174	TYR	0	-0.039	-0.055	10.830	-0.539	-0.539	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.045	0.029	3.592	-1.285	-0.783	0.034	-0.165	-0.370	0.001
166	A	176	ARG	1	0.758	0.848	7.474	-23.012	-23.012	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.809	0.858	8.345	-21.502	-21.502	0.000	0.000	0.000	0.000
168	A	178	ILE	0	0.030	0.026	8.308	-1.757	-1.757	0.000	0.000	0.000	0.000
169	A	179	LEU	0	0.021	0.015	4.602	-2.194	-1.970	-0.001	-0.020	-0.202	0.000
170	A	180	GLU	-1	-0.821	-0.885	8.621	22.863	22.863	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.012	-0.001	12.006	-1.856	-1.856	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.742	-0.852	9.303	24.812	24.812	0.000	0.000	0.000	0.000
173	A	183	LYS	1	0.779	0.876	11.531	-25.884	-25.884	0.000	0.000	0.000	0.000
174	A	184	ALA	0	-0.035	-0.018	13.116	-1.793	-1.793	0.000	0.000	0.000	0.000
175	A	185	THR	0	0.054	0.018	15.405	-1.867	-1.867	0.000	0.000	0.000	0.000
176	A	186	TRP	0	0.037	0.023	12.241	-2.235	-2.235	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.037	-0.019	16.244	-1.352	-1.352	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.062	-0.018	18.468	-1.144	-1.144	0.000	0.000	0.000	0.000
179	A	189	LEU	0	0.037	0.021	18.399	-0.907	-0.907	0.000	0.000	0.000	0.000
180	A	190	LEU	0	-0.109	-0.027	19.223	-0.589	-0.589	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)