FMO DATABASE

FMODB ID: 76Z4K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2068240.181254
FMO2-HF: Nuclear repulsion	1996461.468807
FMO2-HF: Total energy	-71778.712447
FMO2-MP2: Total energy	-71994.238916

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.
126.974	135.946	1.728	-4.488	-6.214	0.045

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 : -0.882 / q_NPA : -0.963

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	-0.010	0.036	3.860	-2.642	-0.843	-0.022	-0.844	-0.934	0.002
4	A	14	GLY	0	0.007	0.005	5.159	-5.241	-5.149	-0.001	-0.003	-0.088	0.000
5	A	15	LEU	0	-0.021	-0.029	6.245	-2.507	-2.507	0.000	0.000	0.000	0.000
6	A	16	LEU	0	0.030	0.029	2.828	-11.449	-8.198	0.540	-1.629	-2.162	0.018
7	A	17	GLU	-1	-0.826	-0.934	5.208	42.801	42.861	-0.001	-0.002	-0.057	0.000
8	A	18	GLU	-1	-0.849	-0.914	7.927	21.629	21.629	0.000	0.000	0.000	0.000
9	A	19	ILE	0	-0.015	0.004	6.821	-3.540	-3.540	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.814	0.920	6.981	-38.650	-38.650	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.031	-0.016	10.951	-2.742	-2.742	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.018	0.007	13.322	-2.196	-2.196	0.000	0.000	0.000	0.000
13	A	23	PRO	0	-0.025	-0.003	15.637	-0.519	-0.519	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.006	-0.014	16.375	-1.140	-1.140	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.788	0.895	19.636	-14.251	-14.251	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.034	0.033	18.484	-0.266	-0.266	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.844	-0.936	22.658	10.767	10.767	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.824	-0.887	25.285	12.161	12.161	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.921	-0.955	26.764	10.080	10.080	0.000	0.000	0.000	0.000
20	A	30	ARG	1	0.817	0.887	23.394	-12.956	-12.956	0.000	0.000	0.000	0.000
21	A	31	PHE	0	-0.008	-0.007	18.138	0.324	0.324	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.880	0.911	23.240	-11.220	-11.220	0.000	0.000	0.000	0.000
23	A	33	PHE	0	-0.007	0.005	25.548	0.162	0.162	0.000	0.000	0.000	0.000
24	A	34	TRP	0	-0.050	-0.033	15.611	-0.212	-0.212	0.000	0.000	0.000	0.000
25	A	35	LEU	0	0.037	0.025	19.432	0.603	0.603	0.000	0.000	0.000	0.000
26	A	36	GLN	0	-0.030	-0.021	22.221	0.155	0.155	0.000	0.000	0.000	0.000
27	A	37	GLN	0	-0.098	-0.061	23.670	-0.348	-0.348	0.000	0.000	0.000	0.000
28	A	38	ASP	-1	-0.798	-0.894	18.238	17.734	17.734	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.011	0.016	21.267	0.248	0.248	0.000	0.000	0.000	0.000
30	A	40	PRO	0	-0.016	-0.029	23.275	0.083	0.083	0.000	0.000	0.000	0.000
31	A	41	PHE	0	-0.025	-0.012	13.802	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	42	VAL	0	0.084	0.044	18.906	0.382	0.382	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.868	-0.933	20.248	12.036	12.036	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.029	-0.018	19.955	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.045	0.016	14.778	0.174	0.174	0.000	0.000	0.000	0.000
36	A	46	TYR	0	0.008	0.027	18.829	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.883	0.929	22.099	-12.089	-12.089	0.000	0.000	0.000	0.000
38	A	48	TYR	0	-0.047	-0.027	15.071	-0.359	-0.359	0.000	0.000	0.000	0.000
39	A	49	GLN	0	0.008	-0.031	18.687	-0.125	-0.125	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.023	-0.006	20.869	-0.398	-0.398	0.000	0.000	0.000	0.000
41	A	51	GLY	0	-0.001	0.001	23.185	-0.410	-0.410	0.000	0.000	0.000	0.000
42	A	52	LEU	0	-0.032	0.000	17.300	-0.106	-0.106	0.000	0.000	0.000	0.000
43	A	53	LEU	0	0.002	-0.022	21.203	-0.373	-0.373	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.067	-0.014	24.186	-0.527	-0.527	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.824	-0.900	22.805	13.267	13.267	0.000	0.000	0.000	0.000
46	A	56	ALA	0	-0.007	0.016	22.098	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	57	PRO	0	0.007	0.003	21.751	-0.806	-0.806	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.026	0.008	24.273	0.274	0.274	0.000	0.000	0.000	0.000
49	A	59	ALA	0	-0.033	-0.027	23.729	0.008	0.008	0.000	0.000	0.000	0.000
50	A	60	HIS	0	0.062	0.037	19.355	0.448	0.448	0.000	0.000	0.000	0.000
51	A	61	ARG	1	0.886	0.943	21.247	-10.969	-10.969	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.004	0.013	23.865	0.055	0.055	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.075	0.026	18.675	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.023	0.011	17.838	0.233	0.233	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.017	-0.009	20.782	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	66	GLN	0	0.004	0.009	21.808	-0.281	-0.281	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.009	0.017	18.093	0.077	0.077	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.014	0.004	19.917	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	69	MET	0	-0.033	-0.021	22.607	-0.380	-0.380	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.061	0.036	20.330	-0.203	-0.203	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.020	0.014	19.770	0.250	0.250	0.000	0.000	0.000	0.000
62	A	72	VAL	0	-0.038	-0.024	21.474	-0.305	-0.305	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.927	-0.968	24.695	11.550	11.550	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.890	-0.938	18.591	16.566	16.566	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.044	-0.034	23.162	-0.240	-0.240	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.926	-0.966	25.289	9.920	9.920	0.000	0.000	0.000	0.000
67	A	77	TRP	0	-0.014	-0.018	24.269	-0.243	-0.243	0.000	0.000	0.000	0.000
68	A	78	LEU	0	-0.001	-0.010	22.208	-0.336	-0.336	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.063	-0.024	26.508	-0.336	-0.336	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.039	-0.015	30.060	-0.394	-0.394	0.000	0.000	0.000	0.000
71	A	81	GLN	0	-0.014	0.020	26.831	-0.203	-0.203	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.014	-0.004	29.661	0.014	0.014	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.012	0.004	27.086	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.008	-0.018	29.039	-0.370	-0.370	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.014	0.007	28.748	0.136	0.136	0.000	0.000	0.000	0.000
76	A	86	SER	0	-0.071	-0.024	29.791	0.105	0.105	0.000	0.000	0.000	0.000
77	A	87	ALA	0	0.018	0.011	29.542	-0.362	-0.362	0.000	0.000	0.000	0.000
78	A	88	PRO	0	-0.055	-0.027	29.635	0.207	0.207	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.055	0.028	23.712	0.176	0.176	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.054	0.028	23.097	0.157	0.157	0.000	0.000	0.000	0.000
81	A	91	PRO	0	0.017	-0.007	23.116	0.502	0.502	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.010	0.007	17.880	0.275	0.275	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.850	0.911	18.683	-15.183	-15.183	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.007	0.001	19.839	0.221	0.221	0.000	0.000	0.000	0.000
85	A	95	GLY	0	-0.008	-0.002	19.804	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	96	TYR	0	-0.025	-0.049	11.218	0.690	0.690	0.000	0.000	0.000	0.000
87	A	97	ILE	0	0.028	0.012	16.906	0.506	0.506	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.011	-0.003	19.524	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.012	0.002	13.018	-0.175	-0.175	0.000	0.000	0.000	0.000
90	A	100	LEU	0	0.029	0.022	14.349	0.290	0.290	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.842	-0.922	17.194	12.968	12.968	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.895	-0.881	17.857	17.827	17.827	0.000	0.000	0.000	0.000
93	A	103	MET	0	0.001	0.002	11.248	-0.291	-0.291	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.008	0.007	17.215	-0.273	-0.273	0.000	0.000	0.000	0.000
95	A	105	ARG	1	0.781	0.877	20.449	-14.827	-14.827	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.032	0.016	15.545	-0.522	-0.522	0.000	0.000	0.000	0.000
97	A	107	PRO	0	0.029	-0.002	18.343	-0.451	-0.451	0.000	0.000	0.000	0.000
98	A	108	TYR	0	0.027	-0.001	17.737	1.062	1.062	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.009	0.004	15.464	0.679	0.679	0.000	0.000	0.000	0.000
100	A	110	TYR	0	0.043	0.016	12.321	0.331	0.331	0.000	0.000	0.000	0.000
101	A	111	ARG	1	0.740	0.864	12.869	-13.606	-13.606	0.000	0.000	0.000	0.000
102	A	112	VAL	0	0.028	0.011	14.379	0.864	0.864	0.000	0.000	0.000	0.000
103	A	113	VAL	0	-0.003	0.011	8.456	1.177	1.177	0.000	0.000	0.000	0.000
104	A	114	PHE	0	-0.001	-0.024	9.161	2.728	2.728	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.017	0.018	10.422	1.541	1.541	0.000	0.000	0.000	0.000
106	A	116	TYR	0	-0.039	-0.034	6.221	1.956	1.956	0.000	0.000	0.000	0.000
107	A	117	PHE	0	-0.002	-0.002	2.495	-6.846	-4.266	1.196	-1.685	-2.091	0.024
108	A	118	LEU	0	-0.015	-0.010	6.946	2.741	2.741	0.000	0.000	0.000	0.000
109	A	119	ASN	0	0.000	-0.011	9.356	-0.677	-0.677	0.000	0.000	0.000	0.000
110	A	120	GLY	0	0.016	0.005	7.528	-1.318	-1.318	0.000	0.000	0.000	0.000
111	A	121	LEU	0	-0.008	0.000	4.377	0.264	0.465	-0.001	-0.016	-0.184	0.000
112	A	122	PHE	0	0.007	-0.005	6.630	-1.828	-1.828	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.015	0.017	10.173	-1.568	-1.568	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.814	-0.911	6.042	36.000	36.000	0.000	0.000	0.000	0.000
115	A	125	ALA	0	-0.047	-0.014	8.487	-0.796	-0.796	0.000	0.000	0.000	0.000
116	A	126	TRP	0	0.035	0.001	9.922	-2.205	-2.205	0.000	0.000	0.000	0.000
117	A	127	ALA	0	-0.003	-0.002	11.756	-1.510	-1.510	0.000	0.000	0.000	0.000
118	A	128	HIS	0	-0.024	0.003	11.021	0.275	0.275	0.000	0.000	0.000	0.000
119	A	129	HIS	1	0.765	0.860	13.092	-23.293	-23.293	0.000	0.000	0.000	0.000
120	A	130	VAL	0	-0.007	0.004	15.724	-1.184	-1.184	0.000	0.000	0.000	0.000
121	A	131	PRO	0	-0.028	-0.002	18.075	0.347	0.347	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.900	-0.961	19.598	15.632	15.632	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.963	-0.988	21.991	12.962	12.962	0.000	0.000	0.000	0.000
124	A	134	GLY	0	-0.004	-0.003	25.304	-0.585	-0.585	0.000	0.000	0.000	0.000
125	A	135	PRO	0	0.004	0.007	26.212	0.247	0.247	0.000	0.000	0.000	0.000
126	A	136	TRP	0	0.010	0.001	22.014	0.197	0.197	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.054	0.047	22.264	0.552	0.552	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.943	-0.967	23.204	10.871	10.871	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.027	-0.017	22.009	0.122	0.122	0.000	0.000	0.000	0.000
130	A	140	SER	0	-0.031	-0.032	18.793	0.398	0.398	0.000	0.000	0.000	0.000
131	A	141	GLN	0	-0.043	-0.023	20.235	0.416	0.416	0.000	0.000	0.000	0.000
132	A	142	HIS	0	-0.029	-0.013	22.682	-0.630	-0.630	0.000	0.000	0.000	0.000
133	A	143	TRP	0	-0.018	0.002	17.318	-0.727	-0.727	0.000	0.000	0.000	0.000
134	A	144	PHE	0	-0.042	-0.015	14.051	0.655	0.655	0.000	0.000	0.000	0.000
135	A	145	ALA	0	0.058	0.033	19.247	-0.580	-0.580	0.000	0.000	0.000	0.000
136	A	146	PRO	0	0.004	-0.003	20.308	0.696	0.696	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.899	-0.951	21.041	13.416	13.416	0.000	0.000	0.000	0.000
138	A	148	PHE	0	0.009	0.010	12.966	0.481	0.481	0.000	0.000	0.000	0.000
139	A	149	GLN	0	0.032	-0.007	14.108	0.527	0.527	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.043	-0.007	15.443	0.573	0.573	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.040	0.008	17.197	0.265	0.265	0.000	0.000	0.000	0.000
142	A	152	LEU	0	0.009	0.008	10.002	0.377	0.377	0.000	0.000	0.000	0.000
143	A	153	TYR	0	-0.011	0.000	12.713	1.248	1.248	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.894	-0.954	14.218	15.733	15.733	0.000	0.000	0.000	0.000
145	A	155	LEU	0	-0.046	-0.036	13.076	-0.226	-0.226	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.825	-0.865	9.025	28.154	28.154	0.000	0.000	0.000	0.000
147	A	157	VAL	0	-0.062	-0.033	11.700	0.075	0.075	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.054	-0.021	14.406	-0.603	-0.603	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.006	0.000	9.810	-0.274	-0.274	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.849	0.889	9.131	-22.768	-22.768	0.000	0.000	0.000	0.000
151	A	161	GLY	0	0.016	0.034	11.002	-0.307	-0.307	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.068	-0.047	13.701	-0.541	-0.541	0.000	0.000	0.000	0.000
153	A	163	TRP	0	0.017	-0.002	5.814	-0.204	-0.204	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.995	-0.994	11.343	16.345	16.345	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.968	-0.977	13.802	15.465	15.465	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.048	0.000	10.643	-0.616	-0.616	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.849	-0.929	12.912	20.272	20.272	0.000	0.000	0.000	0.000
158	A	168	PRO	0	0.076	0.018	9.277	1.299	1.299	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.852	-0.909	9.345	27.654	27.654	0.000	0.000	0.000	0.000
160	A	170	VAL	0	-0.017	0.000	11.781	0.884	0.884	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.034	0.017	6.640	0.988	0.988	0.000	0.000	0.000	0.000
162	A	172	ARG	1	0.833	0.905	6.984	-26.030	-26.030	0.000	0.000	0.000	0.000
163	A	173	THR	0	-0.070	-0.052	8.203	1.371	1.371	0.000	0.000	0.000	0.000
164	A	174	TYR	0	-0.058	-0.052	10.671	-1.314	-1.314	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.040	0.018	3.432	-0.897	-0.578	0.012	-0.059	-0.272	0.000
166	A	176	ARG	1	0.806	0.879	7.455	-24.068	-24.068	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.788	0.853	8.575	-22.018	-22.018	0.000	0.000	0.000	0.000
168	A	178	ILE	0	0.064	0.039	7.994	-1.827	-1.827	0.000	0.000	0.000	0.000
169	A	179	LEU	0	0.010	0.015	3.828	-3.434	-2.764	0.005	-0.250	-0.426	0.001
170	A	180	GLU	-1	-0.836	-0.902	7.989	22.360	22.360	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.010	0.016	11.467	-2.299	-2.299	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.749	-0.841	8.500	25.808	25.808	0.000	0.000	0.000	0.000
173	A	183	LYS	1	0.780	0.884	11.023	-27.506	-27.506	0.000	0.000	0.000	0.000
174	A	184	ALA	0	-0.016	-0.010	12.496	-1.927	-1.927	0.000	0.000	0.000	0.000
175	A	185	THR	0	0.032	0.009	14.610	-2.004	-2.004	0.000	0.000	0.000	0.000
176	A	186	TRP	0	0.028	-0.002	11.717	-2.466	-2.466	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.076	-0.056	15.711	-1.503	-1.503	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.054	-0.019	17.966	-1.156	-1.156	0.000	0.000	0.000	0.000
179	A	189	LEU	0	0.044	0.029	18.152	-0.921	-0.921	0.000	0.000	0.000	0.000
180	A	190	LEU	0	-0.063	-0.008	18.676	-0.678	-0.678	0.000	0.000	0.000	0.000

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