FMO DATABASE

FMODB ID: 4LGLN

Calculation Name: 3HQX-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3HQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q6FF51

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-793614.306293
FMO2-HF: Nuclear repulsion	752001.699435
FMO2-HF: Total energy	-41612.606858
FMO2-MP2: Total energy	-41732.689165

3D Structure Molmil

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-2.984	-0.443	0.001	-1.128	-1.415	0.002

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.093 / q_NPA : 0.066

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].
4	A	4	ALA	0	-0.097	0.091	4.824	0.579	0.579	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.020	-0.104	3.067	0.404	2.394	-0.004	-0.900	-1.086	0.003
6	A	5	GLN	0	-0.117	0.038	4.082	0.313	0.454	0.001	-0.013	-0.130	0.000
7	A	6	PHE	0	0.050	-0.119	3.699	-2.226	-1.873	0.005	-0.211	-0.147	-0.001
8	A	6	PHE	0	-0.056	0.076	4.589	0.050	0.107	-0.001	-0.004	-0.052	0.000
9	A	7	ASP	0	0.085	-0.063	6.302	0.012	0.012	0.000	0.000	0.000	0.000
10	A	7	ASP	-1	-0.928	-0.820	6.452	-2.315	-2.315	0.000	0.000	0.000	0.000
11	A	8	HIS	0	-0.026	-0.124	8.905	0.135	0.135	0.000	0.000	0.000	0.000
12	A	8	HIS	0	-0.061	0.108	12.113	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	9	VAL	0	0.117	-0.108	11.307	0.165	0.165	0.000	0.000	0.000	0.000
14	A	9	VAL	0	-0.062	0.115	9.593	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	10	THR	0	0.045	-0.083	12.409	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	10	THR	0	-0.057	0.062	16.500	0.029	0.029	0.000	0.000	0.000	0.000
17	A	11	VAL	0	0.038	-0.113	14.623	0.011	0.011	0.000	0.000	0.000	0.000
18	A	11	VAL	0	-0.056	0.124	13.093	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	12	ILE	0	0.018	-0.131	15.812	0.025	0.025	0.000	0.000	0.000	0.000
20	A	12	ILE	0	-0.097	0.123	18.263	0.007	0.007	0.000	0.000	0.000	0.000
21	A	13	LYS	0	0.152	-0.081	18.929	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	13	LYS	1	0.877	1.060	20.686	0.348	0.348	0.000	0.000	0.000	0.000
23	A	14	LYS	0	0.082	-0.097	20.828	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	14	LYS	1	0.755	1.020	23.741	0.256	0.256	0.000	0.000	0.000	0.000
25	A	15	SER	0	0.068	-0.058	20.191	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	15	SER	0	0.010	0.089	21.083	0.014	0.014	0.000	0.000	0.000	0.000
27	A	16	ASN	0	0.042	-0.092	20.279	0.038	0.038	0.000	0.000	0.000	0.000
28	A	16	ASN	0	-0.064	0.107	20.064	0.030	0.030	0.000	0.000	0.000	0.000
29	A	17	VAL	0	0.073	-0.092	21.178	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	17	VAL	0	-0.088	0.088	22.854	0.000	0.000	0.000	0.000	0.000	0.000
31	A	18	TYR	0	0.039	-0.083	23.683	0.019	0.019	0.000	0.000	0.000	0.000
32	A	18	TYR	0	-0.067	0.071	21.985	0.010	0.010	0.000	0.000	0.000	0.000
33	A	19	PHE	0	0.053	-0.110	25.214	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	19	PHE	0	-0.054	0.135	23.043	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	20	GLY	0	0.034	-0.116	27.214	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	21	GLY	0	-0.014	-0.017	25.677	0.001	0.001	0.000	0.000	0.000	0.000
37	A	22	LEU	0	0.033	0.000	24.154	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	22	LEU	0	-0.032	0.119	24.333	0.003	0.003	0.000	0.000	0.000	0.000
39	A	23	CYS	0	0.167	-0.069	20.614	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	23	CYS	0	-0.132	0.098	19.840	0.000	0.000	0.000	0.000	0.000	0.000
41	A	24	ILE	0	0.017	-0.125	19.492	0.039	0.039	0.000	0.000	0.000	0.000
42	A	24	ILE	0	-0.054	0.112	19.102	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	25	SER	0	0.065	-0.055	16.476	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	25	SER	0	-0.035	0.065	16.234	0.016	0.016	0.000	0.000	0.000	0.000
45	A	26	HIS	0	0.036	-0.125	15.566	0.062	0.062	0.000	0.000	0.000	0.000
46	A	26	HIS	0	-0.095	0.085	15.268	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	27	THR	0	0.128	-0.046	14.723	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	27	THR	0	-0.068	0.053	16.829	0.012	0.012	0.000	0.000	0.000	0.000
49	A	28	VAL	0	0.029	-0.117	11.960	0.012	0.012	0.000	0.000	0.000	0.000
50	A	28	VAL	0	-0.065	0.129	10.105	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	29	GLN	0	0.075	-0.070	13.431	0.069	0.069	0.000	0.000	0.000	0.000
52	A	29	GLN	0	-0.069	0.068	15.950	0.045	0.045	0.000	0.000	0.000	0.000
53	A	30	PHE	0	0.106	-0.072	12.161	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	30	PHE	0	-0.062	0.102	7.575	0.025	0.025	0.000	0.000	0.000	0.000
55	A	31	GLU	0	0.113	-0.113	13.155	0.025	0.025	0.000	0.000	0.000	0.000
56	A	31	GLU	-1	-0.965	-0.834	13.781	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	32	ASP	0	0.013	-0.115	14.516	0.000	0.000	0.000	0.000	0.000	0.000
58	A	32	ASP	-1	-0.849	-0.773	13.554	0.138	0.138	0.000	0.000	0.000	0.000
59	A	33	GLY	0	-0.058	-0.119	16.236	0.022	0.022	0.000	0.000	0.000	0.000
60	A	34	THR	0	-0.045	-0.033	14.587	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	34	THR	0	-0.056	0.051	13.344	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	35	LYS	0	0.062	-0.102	14.490	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	35	LYS	1	0.808	1.018	16.243	0.119	0.119	0.000	0.000	0.000	0.000
64	A	36	LYS	0	0.061	-0.093	11.302	0.106	0.106	0.000	0.000	0.000	0.000
65	A	36	LYS	1	0.831	1.040	8.739	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	37	THR	0	0.001	-0.054	12.707	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	37	THR	0	-0.050	0.051	14.775	0.011	0.011	0.000	0.000	0.000	0.000
68	A	38	LEU	0	0.187	-0.062	11.203	0.049	0.049	0.000	0.000	0.000	0.000
69	A	38	LEU	0	-0.108	0.105	8.866	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	39	GLY	0	-0.023	-0.135	11.866	0.094	0.094	0.000	0.000	0.000	0.000
71	A	40	VAL	0	0.067	0.011	13.574	-0.098	-0.098	0.000	0.000	0.000	0.000
72	A	40	VAL	0	-0.078	0.106	14.845	0.004	0.004	0.000	0.000	0.000	0.000
73	A	41	ILE	0	0.108	-0.086	16.238	0.031	0.031	0.000	0.000	0.000	0.000
74	A	41	ILE	0	-0.088	0.093	17.359	0.006	0.006	0.000	0.000	0.000	0.000
75	A	42	LEU	0	0.029	-0.097	18.792	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	42	LEU	0	-0.096	0.072	20.088	0.000	0.000	0.000	0.000	0.000	0.000
77	A	43	PRO	0	0.026	-0.094	21.606	0.017	0.017	0.000	0.000	0.000	0.000
78	A	44	THR	0	0.012	0.005	24.010	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	44	THR	0	-0.021	0.075	23.294	0.001	0.001	0.000	0.000	0.000	0.000
80	A	45	GLU	0	0.100	-0.085	25.928	0.007	0.007	0.000	0.000	0.000	0.000
81	A	45	GLU	-1	-1.002	-0.845	30.215	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	46	GLN	0	-0.021	-0.132	28.689	0.011	0.011	0.000	0.000	0.000	0.000
83	A	46	GLN	0	-0.101	0.068	30.571	0.006	0.006	0.000	0.000	0.000	0.000
84	A	47	PRO	0	0.001	-0.096	25.974	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	48	LEU	0	0.032	-0.007	24.270	0.010	0.010	0.000	0.000	0.000	0.000
86	A	48	LEU	0	-0.067	0.113	22.402	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	49	THR	0	0.056	-0.089	24.299	0.003	0.003	0.000	0.000	0.000	0.000
88	A	49	THR	0	-0.025	0.077	27.019	0.006	0.006	0.000	0.000	0.000	0.000
89	A	50	PHE	0	-0.003	-0.129	22.173	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	50	PHE	0	-0.060	0.095	20.173	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	51	GLU	0	0.128	-0.094	23.698	0.015	0.015	0.000	0.000	0.000	0.000
92	A	51	GLU	-1	-1.014	-0.855	26.535	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	52	THR	0	0.002	-0.064	22.750	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	52	THR	0	-0.034	0.052	21.178	0.002	0.002	0.000	0.000	0.000	0.000
95	A	53	HIS	0	0.042	-0.058	23.145	0.003	0.003	0.000	0.000	0.000	0.000
96	A	53	HIS	0	-0.163	0.025	24.542	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	54	VAL	0	0.112	-0.101	21.515	0.012	0.012	0.000	0.000	0.000	0.000
98	A	54	VAL	0	-0.040	0.115	19.910	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	55	PRO	0	0.005	-0.110	19.644	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	56	GLU	0	0.041	-0.018	16.821	0.010	0.010	0.000	0.000	0.000	0.000
101	A	56	GLU	-1	-0.900	-0.811	17.018	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	57	ARG	0	0.120	-0.086	13.563	0.011	0.011	0.000	0.000	0.000	0.000
103	A	57	ARG	1	0.647	0.946	8.467	-0.523	-0.523	0.000	0.000	0.000	0.000
104	A	58	MET	0	0.119	-0.101	12.514	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	58	MET	0	-0.098	0.112	14.104	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	59	GLU	0	0.106	-0.099	8.714	0.140	0.140	0.000	0.000	0.000	0.000
107	A	59	GLU	-1	-0.960	-0.807	5.321	0.171	0.171	0.000	0.000	0.000	0.000
108	A	60	ILE	0	0.059	-0.120	9.826	-0.223	-0.223	0.000	0.000	0.000	0.000
109	A	60	ILE	0	-0.094	0.123	11.381	0.014	0.014	0.000	0.000	0.000	0.000
110	A	61	ILE	0	0.110	-0.105	7.567	0.173	0.173	0.000	0.000	0.000	0.000
111	A	61	ILE	0	-0.089	0.109	5.579	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	62	SER	0	0.062	-0.130	8.472	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	62	SER	0	-0.079	0.083	11.501	0.020	0.020	0.000	0.000	0.000	0.000
114	A	63	GLY	0	0.035	-0.051	11.814	0.050	0.050	0.000	0.000	0.000	0.000
115	A	64	GLU	0	0.083	-0.025	14.691	0.027	0.027	0.000	0.000	0.000	0.000
116	A	64	GLU	-1	-0.851	-0.760	17.788	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	65	CYS	0	-0.019	-0.082	17.202	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	65	CYS	0	-0.088	0.074	16.355	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	66	ARG	0	0.149	-0.080	18.850	0.029	0.029	0.000	0.000	0.000	0.000
120	A	66	ARG	1	0.728	0.975	21.950	0.043	0.043	0.000	0.000	0.000	0.000
121	A	67	VAL	0	0.080	-0.115	20.451	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	67	VAL	0	-0.068	0.099	18.392	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	68	LYS	0	0.112	-0.069	21.833	0.020	0.020	0.000	0.000	0.000	0.000
124	A	68	LYS	1	0.753	1.030	25.700	0.008	0.008	0.000	0.000	0.000	0.000
125	A	69	ILE	0	0.126	-0.102	22.357	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	69	ILE	0	-0.097	0.108	19.461	0.000	0.000	0.000	0.000	0.000	0.000
127	A	70	ALA	0	0.124	-0.050	23.370	0.004	0.004	0.000	0.000	0.000	0.000
128	A	70	ALA	0	-0.139	0.052	25.453	0.003	0.003	0.000	0.000	0.000	0.000
129	A	71	ASP	0	0.015	-0.119	26.226	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	71	ASP	-1	-1.007	-0.870	30.181	0.040	0.040	0.000	0.000	0.000	0.000
131	A	72	SER	0	0.046	-0.104	26.785	0.000	0.000	0.000	0.000	0.000	0.000
132	A	72	SER	0	-0.030	0.078	25.941	0.001	0.001	0.000	0.000	0.000	0.000
133	A	73	THR	0	-0.031	-0.108	28.229	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	73	THR	0	-0.052	0.071	31.681	0.002	0.002	0.000	0.000	0.000	0.000
135	A	74	GLU	0	0.040	-0.124	28.624	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	74	GLU	-1	-1.009	-0.853	28.769	0.049	0.049	0.000	0.000	0.000	0.000
137	A	75	SER	0	-0.018	-0.100	25.057	0.008	0.008	0.000	0.000	0.000	0.000
138	A	75	SER	0	-0.082	0.035	24.421	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	76	GLU	0	0.092	-0.089	21.688	0.003	0.003	0.000	0.000	0.000	0.000
140	A	76	GLU	-1	-0.948	-0.840	20.819	0.109	0.109	0.000	0.000	0.000	0.000
141	A	77	LEU	0	0.124	-0.098	20.081	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	77	LEU	0	-0.156	0.072	19.439	0.001	0.001	0.000	0.000	0.000	0.000
143	A	78	PHE	0	-0.025	-0.113	15.772	0.045	0.045	0.000	0.000	0.000	0.000
144	A	78	PHE	0	-0.064	0.103	14.691	0.003	0.003	0.000	0.000	0.000	0.000
145	A	79	ARG	0	0.151	-0.072	14.278	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	79	ARG	1	0.751	0.972	14.544	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	80	ALA	0	0.151	-0.080	10.484	0.076	0.076	0.000	0.000	0.000	0.000
148	A	80	ALA	0	-0.102	0.114	10.238	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	81	GLY	0	-0.055	-0.123	7.382	0.118	0.118	0.000	0.000	0.000	0.000
150	A	82	GLN	0	0.021	0.002	8.470	0.291	0.291	0.000	0.000	0.000	0.000
151	A	82	GLN	0	-0.053	0.097	12.508	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	83	SER	0	0.015	-0.105	10.336	-0.131	-0.131	0.000	0.000	0.000	0.000
153	A	83	SER	0	0.002	0.077	9.402	0.039	0.039	0.000	0.000	0.000	0.000
154	A	84	PHE	0	0.020	-0.083	11.832	0.051	0.051	0.000	0.000	0.000	0.000
155	A	84	PHE	0	-0.064	0.117	15.314	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	85	TYR	0	0.128	-0.093	15.085	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	85	TYR	0	-0.104	0.083	16.433	0.002	0.002	0.000	0.000	0.000	0.000
158	A	86	VAL	0	0.025	-0.139	17.130	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	86	VAL	0	-0.034	0.147	18.228	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	87	PRO	0	0.008	-0.097	20.143	0.008	0.008	0.000	0.000	0.000	0.000
161	A	88	GLY	0	0.070	0.021	22.794	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	89	ASN	0	-0.010	0.043	24.306	0.005	0.005	0.000	0.000	0.000	0.000
163	A	89	ASN	0	-0.125	0.029	28.327	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	90	SER	0	0.130	-0.046	25.678	0.000	0.000	0.000	0.000	0.000	0.000
165	A	90	SER	0	-0.061	0.058	24.745	0.003	0.003	0.000	0.000	0.000	0.000
166	A	91	LEU	0	0.086	-0.071	24.481	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	91	LEU	0	-0.037	0.094	26.087	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	92	PHE	0	0.058	-0.079	21.815	0.021	0.021	0.000	0.000	0.000	0.000
169	A	92	PHE	0	-0.032	0.093	18.519	0.001	0.001	0.000	0.000	0.000	0.000
170	A	93	LYS	0	0.077	-0.077	23.305	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	93	LYS	1	0.828	1.044	25.965	0.015	0.015	0.000	0.000	0.000	0.000
172	A	94	ILE	0	0.057	-0.078	20.842	0.022	0.022	0.000	0.000	0.000	0.000
173	A	94	ILE	0	-0.075	0.082	17.773	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	95	GLU	0	0.080	-0.081	22.231	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	95	GLU	-1	-0.865	-0.801	23.624	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	96	THR	0	0.031	-0.112	20.529	0.017	0.017	0.000	0.000	0.000	0.000
177	A	96	THR	0	-0.038	0.061	19.864	0.002	0.002	0.000	0.000	0.000	0.000
178	A	97	ASP	0	0.111	-0.071	21.813	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	97	ASP	-1	-0.946	-0.845	23.131	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	98	GLU	0	0.014	-0.110	20.453	0.006	0.006	0.000	0.000	0.000	0.000
181	A	98	GLU	-1	-0.977	-0.861	19.519	-0.234	-0.234	0.000	0.000	0.000	0.000
182	A	99	VAL	0	0.102	-0.096	18.582	0.018	0.018	0.000	0.000	0.000	0.000
183	A	99	VAL	0	-0.084	0.095	16.637	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	100	LEU	0	0.079	-0.100	15.287	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	100	LEU	0	-0.136	0.103	14.787	0.014	0.014	0.000	0.000	0.000	0.000
186	A	101	ASP	0	0.108	-0.097	12.134	0.077	0.077	0.000	0.000	0.000	0.000
187	A	101	ASP	-1	-0.941	-0.847	11.503	-0.814	-0.814	0.000	0.000	0.000	0.000
188	A	102	TYR	0	0.027	-0.094	10.745	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	102	TYR	0	-0.066	0.075	12.477	0.034	0.034	0.000	0.000	0.000	0.000
190	A	103	VAL	0	0.113	-0.121	8.818	-0.107	-0.107	0.000	0.000	0.000	0.000
191	A	103	VAL	0	-0.072	0.122	7.070	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	104	CYS	0	0.159	-0.090	10.288	0.126	0.126	0.000	0.000	0.000	0.000
193	A	104	CYS	0	-0.144	0.092	14.401	0.014	0.014	0.000	0.000	0.000	0.000
194	A	105	HIS	0	-0.021	-0.141	11.631	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	105	HIS	0	-0.048	0.104	7.101	0.053	0.053	0.000	0.000	0.000	0.000
196	A	106	LEU	0	0.114	-0.071	12.353	0.024	0.024	0.000	0.000	0.000	0.000
197	A	106	LEU	0	-0.083	0.085	15.654	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	107	GLU	0	-0.118	-0.150	14.879	0.012	0.012	0.000	0.000	0.000	0.000
199	A	107	GLU	-1	-0.776	-0.875	12.740	0.456	0.456	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)