FMO DATABASE

FMODB ID: YN1M2

Calculation Name: 1BM8-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BM8

Chain ID: A

ChEMBL ID:

UniProt ID: P39678

Base Structure: X-ray

Registration Date: 2025-07-07

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

Total energy (hartree)

FMO2-HF: Electronic energy	-799984.960675
FMO2-HF: Nuclear repulsion	760692.637193
FMO2-HF: Total energy	-39292.323481
FMO2-MP2: Total energy	-39409.646331

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:4:GLN)

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

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.
-0.071999999999999	3.814	0.335	-1.519	-2.703	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.132 / q_NPA : 0.046

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	5	ILE	0	-0.069	0.120	3.602	-0.436	0.138	0.018	-0.239	-0.353	0.001
5	A	6	TYR	0	0.032	-0.117	3.870	-1.281	0.437	-0.011	-0.967	-0.740	0.004
6	A	6	TYR	0	-0.067	0.103	3.554	0.080	-0.012	0.065	0.370	-0.343	0.000
7	A	7	SER	0	0.110	-0.072	6.406	0.384	0.384	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.056	0.087	10.609	0.122	0.122	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.065	-0.092	10.148	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	8	ALA	0	-0.055	0.104	10.562	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	9	ARG	0	0.085	-0.107	12.167	0.066	0.066	0.000	0.000	0.000	0.000
12	A	9	ARG	1	0.765	1.024	16.478	0.497	0.497	0.000	0.000	0.000	0.000
13	A	10	TYR	0	-0.007	-0.125	15.894	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	10	TYR	0	-0.085	0.050	11.674	0.079	0.079	0.000	0.000	0.000	0.000
15	A	11	SER	0	0.064	-0.049	17.985	0.017	0.017	0.000	0.000	0.000	0.000
16	A	11	SER	0	-0.083	0.068	21.319	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	12	GLY	0	0.038	-0.102	21.343	0.033	0.033	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.033	-0.023	19.931	0.027	0.027	0.000	0.000	0.000	0.000
19	A	13	VAL	0	-0.068	0.109	18.468	0.005	0.005	0.000	0.000	0.000	0.000
20	A	14	ASP	0	0.130	-0.084	16.427	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	14	ASP	-1	-0.857	-0.777	16.337	-0.604	-0.604	0.000	0.000	0.000	0.000
22	A	15	VAL	0	-0.023	-0.123	13.443	0.113	0.113	0.000	0.000	0.000	0.000
23	A	15	VAL	0	-0.062	0.085	11.940	0.000	0.000	0.000	0.000	0.000	0.000
24	A	16	TYR	0	0.140	-0.079	9.835	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	16	TYR	0	-0.036	0.116	9.125	0.006	0.006	0.000	0.000	0.000	0.000
26	A	17	GLU	0	0.084	-0.108	8.266	0.343	0.343	0.000	0.000	0.000	0.000
27	A	17	GLU	-1	-0.830	-0.706	7.888	-1.406	-1.406	0.000	0.000	0.000	0.000
28	A	18	PHE	0	0.149	-0.070	4.866	-1.307	-1.307	0.000	0.000	0.000	0.000
29	A	18	PHE	0	-0.083	0.091	3.115	-0.346	0.134	0.026	-0.153	-0.353	0.000
30	A	19	ILE	0	0.045	-0.127	3.576	0.918	1.125	0.004	-0.020	-0.191	0.000
31	A	19	ILE	0	-0.093	0.120	2.570	-0.677	0.023	0.232	-0.425	-0.508	0.002
32	A	20	HIS	0	0.164	-0.049	4.009	0.346	0.645	0.001	-0.085	-0.215	0.000
33	A	20	HIS	0	-0.067	0.090	7.222	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	21	SER	0	0.058	-0.062	6.845	-0.127	-0.127	0.000	0.000	0.000	0.000
35	A	21	SER	0	-0.022	0.071	9.824	0.002	0.002	0.000	0.000	0.000	0.000
36	A	22	THR	0	-0.017	-0.118	9.485	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	22	THR	0	-0.099	0.067	11.279	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	23	GLY	0	-0.024	-0.108	9.782	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	24	SER	0	0.009	0.036	7.847	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	24	SER	0	-0.093	0.005	8.218	0.077	0.077	0.000	0.000	0.000	0.000
41	A	25	ILE	0	0.022	-0.148	8.410	0.250	0.250	0.000	0.000	0.000	0.000
42	A	25	ILE	0	-0.064	0.118	8.755	0.033	0.033	0.000	0.000	0.000	0.000
43	A	26	MET	0	0.077	-0.092	9.228	-0.296	-0.296	0.000	0.000	0.000	0.000
44	A	26	MET	0	-0.122	0.085	11.633	0.069	0.069	0.000	0.000	0.000	0.000
45	A	27	LYS	0	0.118	-0.097	11.792	0.156	0.156	0.000	0.000	0.000	0.000
46	A	27	LYS	1	0.689	0.991	11.620	0.394	0.394	0.000	0.000	0.000	0.000
47	A	28	ARG	0	0.085	-0.098	13.265	-0.138	-0.138	0.000	0.000	0.000	0.000
48	A	28	ARG	1	0.640	0.920	16.857	0.358	0.358	0.000	0.000	0.000	0.000
49	A	29	LYS	0	0.041	-0.097	15.873	0.052	0.052	0.000	0.000	0.000	0.000
50	A	29	LYS	1	0.790	1.012	12.961	0.848	0.848	0.000	0.000	0.000	0.000
51	A	30	LYS	0	0.067	-0.052	16.461	0.031	0.031	0.000	0.000	0.000	0.000
52	A	30	LYS	1	0.769	0.981	20.086	0.308	0.308	0.000	0.000	0.000	0.000
53	A	31	ASP	0	0.074	-0.084	19.196	0.031	0.031	0.000	0.000	0.000	0.000
54	A	31	ASP	-1	-0.811	-0.777	19.892	-0.328	-0.328	0.000	0.000	0.000	0.000
55	A	32	ASP	0	0.083	-0.062	16.407	0.026	0.026	0.000	0.000	0.000	0.000
56	A	32	ASP	-1	-0.853	-0.791	15.197	-0.352	-0.352	0.000	0.000	0.000	0.000
57	A	33	TRP	0	0.105	-0.118	17.104	0.018	0.018	0.000	0.000	0.000	0.000
58	A	33	TRP	0	-0.117	0.081	19.529	0.003	0.003	0.000	0.000	0.000	0.000
59	A	34	VAL	0	0.072	-0.098	15.249	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	34	VAL	0	-0.041	0.117	13.277	0.004	0.004	0.000	0.000	0.000	0.000
61	A	35	ASN	0	0.143	-0.060	15.131	0.076	0.076	0.000	0.000	0.000	0.000
62	A	35	ASN	0	-0.109	0.074	15.100	0.032	0.032	0.000	0.000	0.000	0.000
63	A	36	ALA	0	0.163	-0.090	15.780	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	36	ALA	0	-0.074	0.106	19.744	0.007	0.007	0.000	0.000	0.000	0.000
65	A	37	THR	0	0.016	-0.094	18.025	0.035	0.035	0.000	0.000	0.000	0.000
66	A	37	THR	0	-0.054	0.060	18.851	0.000	0.000	0.000	0.000	0.000	0.000
67	A	38	HIS	0	0.043	-0.103	13.884	0.053	0.053	0.000	0.000	0.000	0.000
68	A	38	HIS	0	-0.069	0.094	12.886	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	39	ILE	0	0.103	-0.058	13.837	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	39	ILE	0	-0.095	0.095	13.897	0.001	0.001	0.000	0.000	0.000	0.000
71	A	40	LEU	0	0.080	-0.081	14.846	0.050	0.050	0.000	0.000	0.000	0.000
72	A	40	LEU	0	-0.102	0.073	18.984	0.004	0.004	0.000	0.000	0.000	0.000
73	A	41	LYS	0	-0.023	-0.144	14.980	0.050	0.050	0.000	0.000	0.000	0.000
74	A	41	LYS	1	0.888	1.047	14.025	0.463	0.463	0.000	0.000	0.000	0.000
75	A	42	ALA	0	0.142	-0.047	12.401	0.040	0.040	0.000	0.000	0.000	0.000
76	A	42	ALA	0	-0.057	0.119	11.767	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	43	ALA	0	0.115	-0.088	13.263	0.076	0.076	0.000	0.000	0.000	0.000
78	A	43	ALA	0	-0.094	0.091	17.326	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	44	ASN	0	-0.019	-0.113	16.016	0.015	0.015	0.000	0.000	0.000	0.000
80	A	44	ASN	0	-0.072	0.097	15.121	0.005	0.005	0.000	0.000	0.000	0.000
81	A	45	PHE	0	0.076	-0.116	17.477	0.010	0.010	0.000	0.000	0.000	0.000
82	A	45	PHE	0	-0.006	0.134	20.293	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	46	ALA	0	0.208	-0.075	20.281	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	46	ALA	0	-0.046	0.138	23.672	0.002	0.002	0.000	0.000	0.000	0.000
85	A	47	LYS	0	0.075	-0.080	22.723	0.002	0.002	0.000	0.000	0.000	0.000
86	A	47	LYS	1	0.901	1.073	23.151	0.135	0.135	0.000	0.000	0.000	0.000
87	A	48	ALA	0	0.111	-0.106	23.804	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	48	ALA	0	-0.023	0.136	27.995	0.002	0.002	0.000	0.000	0.000	0.000
89	A	49	LYS	0	0.011	-0.087	25.178	0.004	0.004	0.000	0.000	0.000	0.000
90	A	49	LYS	1	0.789	1.040	23.012	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	50	ARG	0	0.095	-0.082	21.990	0.010	0.010	0.000	0.000	0.000	0.000
92	A	50	ARG	1	0.825	1.029	19.005	0.150	0.150	0.000	0.000	0.000	0.000
93	A	51	THR	0	-0.002	-0.064	23.111	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	51	THR	0	-0.047	0.058	26.026	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	52	ARG	0	0.176	-0.044	25.992	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	52	ARG	1	0.849	1.028	28.201	0.039	0.039	0.000	0.000	0.000	0.000
97	A	53	ILE	0	0.150	-0.050	24.665	0.002	0.002	0.000	0.000	0.000	0.000
98	A	53	ILE	0	-0.111	0.088	23.048	0.001	0.001	0.000	0.000	0.000	0.000
99	A	54	LEU	0	0.108	-0.085	24.682	0.006	0.006	0.000	0.000	0.000	0.000
100	A	54	LEU	0	-0.112	0.067	21.484	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	55	GLU	0	0.052	-0.136	25.283	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	55	GLU	-1	-0.955	-0.840	28.989	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	56	LYS	0	-0.026	-0.084	28.392	0.000	0.000	0.000	0.000	0.000	0.000
104	A	56	LYS	1	0.814	1.019	29.461	0.062	0.062	0.000	0.000	0.000	0.000
105	A	57	GLU	0	0.089	-0.100	25.745	0.005	0.005	0.000	0.000	0.000	0.000
106	A	57	GLU	-1	-0.928	-0.827	25.041	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	58	VAL	0	0.060	-0.063	24.504	0.007	0.007	0.000	0.000	0.000	0.000
108	A	58	VAL	0	-0.074	0.072	22.641	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	59	LEU	0	0.050	-0.097	25.832	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	59	LEU	0	-0.084	0.078	26.589	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	60	LYS	0	0.072	-0.082	28.522	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	60	LYS	1	0.790	0.993	28.220	0.060	0.060	0.000	0.000	0.000	0.000
113	A	61	GLU	0	0.044	-0.094	27.078	0.008	0.008	0.000	0.000	0.000	0.000
114	A	61	GLU	-1	-0.938	-0.819	25.853	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	62	THR	0	0.056	-0.089	27.450	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	62	THR	0	-0.013	0.094	26.195	0.000	0.000	0.000	0.000	0.000	0.000
117	A	63	HIS	0	0.050	-0.084	24.587	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	63	HIS	0	-0.075	0.072	24.766	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	64	GLU	0	0.145	-0.102	24.168	0.016	0.016	0.000	0.000	0.000	0.000
120	A	64	GLU	-1	-0.919	-0.767	23.641	-0.284	-0.284	0.000	0.000	0.000	0.000
121	A	65	LYS	0	0.048	-0.087	23.801	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	65	LYS	1	0.804	1.015	26.616	0.141	0.141	0.000	0.000	0.000	0.000
123	A	66	VAL	0	0.146	-0.092	22.953	0.025	0.025	0.000	0.000	0.000	0.000
124	A	66	VAL	0	-0.106	0.128	21.944	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	67	GLN	0	0.063	-0.121	23.219	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	67	GLN	0	-0.080	0.107	24.155	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	68	GLY	0	0.053	-0.085	25.697	0.000	0.000	0.000	0.000	0.000	0.000
128	A	69	GLY	0	0.012	0.006	23.780	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	70	PHE	0	0.072	-0.031	22.110	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	70	PHE	0	-0.053	0.128	23.001	0.001	0.001	0.000	0.000	0.000	0.000
131	A	71	GLY	0	0.048	-0.074	19.552	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	72	LYS	0	0.061	-0.011	14.946	0.059	0.059	0.000	0.000	0.000	0.000
133	A	72	LYS	1	0.813	1.012	11.056	1.108	1.108	0.000	0.000	0.000	0.000
134	A	73	TYR	0	0.127	-0.063	15.857	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	73	TYR	0	-0.042	0.105	17.007	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	74	GLN	0	0.072	-0.104	17.601	0.015	0.015	0.000	0.000	0.000	0.000
137	A	74	GLN	0	-0.090	0.092	20.314	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	75	GLY	0	-0.057	-0.115	18.750	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	76	THR	0	0.084	0.026	20.878	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	76	THR	0	-0.047	0.068	22.274	0.013	0.013	0.000	0.000	0.000	0.000
141	A	77	TRP	0	-0.006	-0.127	19.567	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	77	TRP	0	-0.108	0.104	15.426	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	78	VAL	0	0.046	-0.110	19.647	0.023	0.023	0.000	0.000	0.000	0.000
144	A	78	VAL	0	-0.034	0.110	19.474	0.004	0.004	0.000	0.000	0.000	0.000
145	A	79	PRO	0	0.045	-0.069	19.656	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	80	LEU	0	0.170	0.017	17.909	0.006	0.006	0.000	0.000	0.000	0.000
147	A	80	LEU	0	-0.118	0.114	15.522	0.008	0.008	0.000	0.000	0.000	0.000
148	A	81	ASN	0	0.043	-0.084	18.441	0.012	0.012	0.000	0.000	0.000	0.000
149	A	81	ASN	0	-0.045	0.077	22.524	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	82	ILE	0	0.116	-0.080	20.854	0.023	0.023	0.000	0.000	0.000	0.000
151	A	82	ILE	0	-0.063	0.103	22.012	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	83	ALA	0	0.068	-0.106	17.220	0.022	0.022	0.000	0.000	0.000	0.000
153	A	83	ALA	0	-0.093	0.086	16.226	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	84	LYS	0	0.052	-0.083	16.770	0.001	0.001	0.000	0.000	0.000	0.000
155	A	84	LYS	1	0.807	1.035	15.906	0.063	0.063	0.000	0.000	0.000	0.000
156	A	85	GLN	0	0.214	-0.051	17.765	0.026	0.026	0.000	0.000	0.000	0.000
157	A	85	GLN	0	-0.085	0.093	22.168	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	86	LEU	0	0.084	-0.092	19.863	0.027	0.027	0.000	0.000	0.000	0.000
159	A	86	LEU	0	-0.136	0.081	18.581	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	87	ALA	0	0.087	-0.099	15.737	0.009	0.009	0.000	0.000	0.000	0.000
161	A	87	ALA	0	-0.063	0.093	14.992	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	88	GLU	0	0.029	-0.125	17.015	0.038	0.038	0.000	0.000	0.000	0.000
163	A	88	GLU	-1	-0.969	-0.853	18.545	0.048	0.048	0.000	0.000	0.000	0.000
164	A	89	LYS	0	0.069	-0.061	19.355	0.023	0.023	0.000	0.000	0.000	0.000
165	A	89	LYS	1	0.786	1.016	22.185	0.005	0.005	0.000	0.000	0.000	0.000
166	A	90	PHE	0	-0.011	-0.089	19.814	0.012	0.012	0.000	0.000	0.000	0.000
167	A	90	PHE	0	-0.112	0.049	19.028	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	91	SER	0	0.067	-0.090	18.317	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	91	SER	0	-0.036	0.084	18.859	0.007	0.007	0.000	0.000	0.000	0.000
170	A	92	VAL	0	0.049	-0.118	14.210	0.059	0.059	0.000	0.000	0.000	0.000
171	A	92	VAL	0	-0.096	0.102	13.129	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	93	TYR	0	0.110	-0.088	12.791	0.004	0.004	0.000	0.000	0.000	0.000
173	A	93	TYR	0	-0.043	0.102	16.018	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	94	ASP	0	0.090	-0.123	12.633	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	94	ASP	-1	-0.932	-0.827	13.235	0.344	0.344	0.000	0.000	0.000	0.000
176	A	95	GLN	0	0.062	-0.105	9.509	0.166	0.166	0.000	0.000	0.000	0.000
177	A	95	GLN	0	-0.058	0.095	9.708	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	96	LEU	0	0.035	-0.099	7.989	0.054	0.054	0.000	0.000	0.000	0.000
179	A	96	LEU	0	-0.076	0.088	9.292	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	97	LYS	0	0.050	-0.101	9.744	-0.183	-0.183	0.000	0.000	0.000	0.000
181	A	97	LYS	1	0.869	1.102	11.071	-0.365	-0.365	0.000	0.000	0.000	0.000
182	A	98	PRO	0	0.042	-0.093	6.238	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	99	LEU	0	0.114	0.008	8.041	-0.135	-0.135	0.000	0.000	0.000	0.000
184	A	99	LEU	0	-0.110	0.097	7.722	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	100	PHE	0	0.012	-0.130	8.999	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	100	PHE	0	-0.076	0.081	12.856	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	101	ASP	0	0.064	-0.077	11.522	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	101	ASP	-1	-0.930	-0.840	11.134	0.277	0.277	0.000	0.000	0.000	0.000
189	A	102	PHE	0	-0.015	-0.100	9.487	0.059	0.059	0.000	0.000	0.000	0.000
190	A	102	PHE	0	0.010	0.014	6.444	-0.146	-0.146	0.000	0.000	0.000	0.000

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