FMO DATABASE

FMODB ID: 4LMRN

Calculation Name: 1US8-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1US8

Chain ID: A

ChEMBL ID:

UniProt ID: P58301

Base Structure: X-ray

Registration Date: 2025-07-11

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	OptH
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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1192625.089644
FMO2-HF: Nuclear repulsion	1139858.046228
FMO2-HF: Total energy	-52767.043416
FMO2-MP2: Total energy	-52922.616221

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:1:MET)

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

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.
0.011999999999998	1.931	2.63	-1.225	-3.322	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.135 / q_NPA : 0.040

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	2	LYS	1	0.923	1.134	3.660	-0.760	-0.091	0.005	-0.297	-0.377	0.000
5	A	3	LEU	0	0.081	-0.120	3.792	-0.793	1.075	-0.019	-1.061	-0.787	0.004
6	A	3	LEU	0	-0.061	0.116	5.426	0.071	0.071	0.000	0.000	0.000	0.000
7	A	4	GLU	0	0.136	-0.088	6.862	0.180	0.180	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.925	-0.788	7.946	-0.392	-0.392	0.000	0.000	0.000	0.000
9	A	5	ARG	0	0.127	-0.096	9.765	0.150	0.150	0.000	0.000	0.000	0.000
10	A	5	ARG	1	0.851	1.069	13.644	0.539	0.539	0.000	0.000	0.000	0.000
11	A	6	VAL	0	0.015	-0.107	12.214	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	6	VAL	0	-0.061	0.110	12.618	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	7	THR	0	0.018	-0.082	14.157	0.051	0.051	0.000	0.000	0.000	0.000
14	A	7	THR	0	-0.045	0.065	17.248	0.032	0.032	0.000	0.000	0.000	0.000
15	A	8	VAL	0	0.085	-0.103	17.773	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	8	VAL	0	-0.091	0.106	17.391	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	9	LYS	0	0.080	-0.095	19.698	0.018	0.018	0.000	0.000	0.000	0.000
18	A	9	LYS	1	0.809	1.053	22.170	0.320	0.320	0.000	0.000	0.000	0.000
19	A	10	ASN	0	0.119	-0.053	23.333	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	10	ASN	0	-0.141	0.074	26.140	0.010	0.010	0.000	0.000	0.000	0.000
21	A	11	PHE	0	0.178	-0.086	22.283	0.021	0.021	0.000	0.000	0.000	0.000
22	A	11	PHE	0	-0.098	0.081	19.947	0.000	0.000	0.000	0.000	0.000	0.000
23	A	12	ARG	0	-0.002	-0.063	23.703	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	12	ARG	1	0.834	0.997	22.724	0.414	0.414	0.000	0.000	0.000	0.000
25	A	13	SER	0	0.139	-0.032	25.410	0.018	0.018	0.000	0.000	0.000	0.000
26	A	13	SER	0	-0.025	0.080	25.737	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	14	HIS	0	0.041	-0.073	23.024	0.023	0.023	0.000	0.000	0.000	0.000
28	A	14	HIS	0	-0.107	0.070	21.178	0.005	0.005	0.000	0.000	0.000	0.000
29	A	15	SER	0	0.067	-0.063	24.536	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	15	SER	0	0.004	0.084	27.959	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	16	ASP	0	0.083	-0.130	23.967	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	16	ASP	-1	-0.950	-0.818	23.949	-0.326	-0.326	0.000	0.000	0.000	0.000
33	A	17	THR	0	-0.005	-0.051	21.298	0.024	0.024	0.000	0.000	0.000	0.000
34	A	17	THR	0	-0.065	0.022	19.336	0.009	0.009	0.000	0.000	0.000	0.000
35	A	18	VAL	0	0.116	-0.105	18.558	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	18	VAL	0	-0.060	0.120	18.066	0.002	0.002	0.000	0.000	0.000	0.000
37	A	19	VAL	0	0.025	-0.110	16.444	0.070	0.070	0.000	0.000	0.000	0.000
38	A	19	VAL	0	-0.057	0.108	15.003	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	20	GLU	0	0.144	-0.124	14.333	-0.118	-0.118	0.000	0.000	0.000	0.000
40	A	20	GLU	-1	-1.022	-0.841	14.292	-0.450	-0.450	0.000	0.000	0.000	0.000
41	A	21	PHE	0	-0.026	-0.124	10.952	0.126	0.126	0.000	0.000	0.000	0.000
42	A	21	PHE	0	-0.119	0.069	10.280	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	22	LYS	0	0.129	-0.064	11.506	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	22	LYS	1	0.837	1.044	13.654	0.546	0.546	0.000	0.000	0.000	0.000
45	A	23	GLU	0	0.113	-0.083	9.910	-0.298	-0.298	0.000	0.000	0.000	0.000
46	A	23	GLU	-1	-0.961	-0.839	8.916	-0.503	-0.503	0.000	0.000	0.000	0.000
47	A	24	GLY	0	-0.020	-0.102	10.341	0.078	0.078	0.000	0.000	0.000	0.000
48	A	25	ILE	0	0.083	-0.020	11.317	-0.229	-0.229	0.000	0.000	0.000	0.000
49	A	25	ILE	0	-0.066	0.115	13.706	0.009	0.009	0.000	0.000	0.000	0.000
50	A	26	ASN	0	0.040	-0.084	13.070	0.131	0.131	0.000	0.000	0.000	0.000
51	A	26	ASN	0	-0.087	0.069	11.440	0.058	0.058	0.000	0.000	0.000	0.000
52	A	27	LEU	0	0.128	-0.107	14.519	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	27	LEU	0	-0.092	0.119	18.345	0.010	0.010	0.000	0.000	0.000	0.000
54	A	28	ILE	0	0.070	-0.124	17.627	0.045	0.045	0.000	0.000	0.000	0.000
55	A	28	ILE	0	-0.075	0.119	15.057	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	29	ILE	0	0.056	-0.133	19.078	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	29	ILE	0	-0.029	0.136	22.199	0.003	0.003	0.000	0.000	0.000	0.000
58	A	30	GLY	0	0.011	-0.086	22.734	0.002	0.002	0.000	0.000	0.000	0.000
59	A	31	GLN	0	0.044	-0.013	24.761	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	31	GLN	0	0.019	0.144	28.370	0.007	0.007	0.000	0.000	0.000	0.000
61	A	32	ASN	0	0.072	-0.106	26.382	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	32	ASN	0	-0.048	0.108	27.906	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	33	GLY	0	0.010	-0.091	26.758	0.016	0.016	0.000	0.000	0.000	0.000
64	A	34	SER	0	0.015	0.002	25.958	0.012	0.012	0.000	0.000	0.000	0.000
65	A	34	SER	0	-0.036	0.071	24.729	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	35	GLY	0	0.040	-0.063	23.428	0.005	0.005	0.000	0.000	0.000	0.000
67	A	36	LYS	0	0.106	0.002	20.172	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	36	LYS	1	0.874	1.068	20.285	0.430	0.430	0.000	0.000	0.000	0.000
69	A	37	SER	0	0.054	-0.073	18.775	-0.080	-0.080	0.000	0.000	0.000	0.000
70	A	37	SER	0	-0.010	0.078	20.710	0.022	0.022	0.000	0.000	0.000	0.000
71	A	38	SER	0	0.006	-0.058	18.823	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	38	SER	0	-0.035	0.053	21.545	0.003	0.003	0.000	0.000	0.000	0.000
73	A	39	LEU	0	0.164	-0.090	17.726	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	39	LEU	0	-0.080	0.131	15.674	0.009	0.009	0.000	0.000	0.000	0.000
75	A	40	LEU	0	0.059	-0.108	14.238	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	40	LEU	0	-0.059	0.119	13.516	0.002	0.002	0.000	0.000	0.000	0.000
77	A	41	ASP	0	0.128	-0.099	14.301	-0.141	-0.141	0.000	0.000	0.000	0.000
78	A	41	ASP	-1	-0.980	-0.863	18.267	-0.602	-0.602	0.000	0.000	0.000	0.000
79	A	42	ALA	0	0.040	-0.109	16.075	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	42	ALA	0	-0.038	0.107	16.511	0.013	0.013	0.000	0.000	0.000	0.000
81	A	43	ILE	0	0.088	-0.084	11.910	0.081	0.081	0.000	0.000	0.000	0.000
82	A	43	ILE	0	-0.060	0.103	9.950	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	44	LEU	0	0.039	-0.123	11.621	-0.181	-0.181	0.000	0.000	0.000	0.000
84	A	44	LEU	0	-0.071	0.121	11.402	0.014	0.014	0.000	0.000	0.000	0.000
85	A	45	VAL	0	0.062	-0.101	12.942	0.003	0.003	0.000	0.000	0.000	0.000
86	A	45	VAL	0	-0.096	0.093	16.582	0.017	0.017	0.000	0.000	0.000	0.000
87	A	46	GLY	0	-0.029	-0.118	13.120	0.073	0.073	0.000	0.000	0.000	0.000
88	A	47	LEU	0	0.038	-0.031	9.597	0.170	0.170	0.000	0.000	0.000	0.000
89	A	47	LEU	0	-0.048	0.108	6.978	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	48	TYR	0	-0.040	-0.101	10.723	0.092	0.092	0.000	0.000	0.000	0.000
91	A	48	TYR	0	-0.132	0.045	8.054	-0.210	-0.210	0.000	0.000	0.000	0.000
92	A	49	TRP	0	0.185	-0.061	13.162	0.076	0.076	0.000	0.000	0.000	0.000
93	A	49	TRP	0	-0.093	0.091	16.762	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	50	PRO	0	-0.098	-0.152	16.347	0.005	0.005	0.000	0.000	0.000	0.000
95	A	51	LEU	0	0.089	-0.020	17.851	0.023	0.023	0.000	0.000	0.000	0.000
96	A	51	LEU	0	-0.034	0.140	15.364	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	52	ARG	0	0.026	-0.145	19.231	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	52	ARG	1	0.894	1.097	22.764	0.298	0.298	0.000	0.000	0.000	0.000
99	A	53	ILE	0	-0.073	-0.124	19.326	0.028	0.028	0.000	0.000	0.000	0.000
100	A	53	ILE	0	0.083	0.060	17.140	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	68	ASP	0	0.167	0.007	27.848	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	68	ASP	-1	-0.933	-0.831	27.274	-0.215	-0.215	0.000	0.000	0.000	0.000
103	A	69	THR	0	0.020	-0.060	24.089	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	69	THR	0	-0.092	0.035	21.934	0.006	0.006	0.000	0.000	0.000	0.000
105	A	70	TYR	0	0.099	-0.075	21.643	0.009	0.009	0.000	0.000	0.000	0.000
106	A	70	TYR	0	-0.133	0.073	20.063	0.003	0.003	0.000	0.000	0.000	0.000
107	A	71	ILE	0	0.081	-0.098	17.429	0.011	0.011	0.000	0.000	0.000	0.000
108	A	71	ILE	0	-0.069	0.099	15.341	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	72	ASP	0	0.090	-0.085	15.858	0.011	0.011	0.000	0.000	0.000	0.000
110	A	72	ASP	-1	-0.874	-0.784	16.177	-0.510	-0.510	0.000	0.000	0.000	0.000
111	A	73	LEU	0	0.112	-0.099	11.559	0.037	0.037	0.000	0.000	0.000	0.000
112	A	73	LEU	0	-0.106	0.112	8.764	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	74	ILE	0	0.084	-0.113	10.586	0.037	0.037	0.000	0.000	0.000	0.000
114	A	74	ILE	0	-0.088	0.104	9.915	0.049	0.049	0.000	0.000	0.000	0.000
115	A	75	PHE	0	0.038	-0.075	6.011	0.012	0.012	0.000	0.000	0.000	0.000
116	A	75	PHE	0	-0.072	0.069	4.276	-0.037	0.010	-0.001	-0.009	-0.038	0.000
117	A	76	GLU	0	0.130	-0.150	4.705	0.223	0.334	-0.002	-0.033	-0.076	0.000
118	A	76	GLU	-1	-1.020	-0.816	4.324	1.666	1.705	-0.001	-0.020	-0.018	0.000
119	A	77	LYS	0	0.108	-0.124	2.483	-0.322	-0.408	2.605	-0.935	-1.584	-0.015
120	A	77	LYS	1	0.759	1.053	3.038	-3.341	-4.033	-0.032	0.942	-0.217	0.001
121	A	78	ASP	0	0.064	-0.104	3.617	-1.557	-1.578	0.003	0.038	-0.021	0.000
122	A	78	ASP	-1	-0.947	-0.826	5.869	5.515	5.515	0.000	0.000	0.000	0.000
123	A	79	GLY	0	0.045	-0.079	5.532	-1.098	-1.098	0.000	0.000	0.000	0.000
124	A	80	THR	0	0.009	-0.015	6.921	-0.489	-0.489	0.000	0.000	0.000	0.000
125	A	80	THR	0	-0.040	0.083	8.298	-0.131	-0.131	0.000	0.000	0.000	0.000
126	A	81	LYS	0	0.132	-0.060	6.856	0.061	0.061	0.000	0.000	0.000	0.000
127	A	81	LYS	1	0.757	1.013	8.776	0.073	0.073	0.000	0.000	0.000	0.000
128	A	82	TYR	0	0.038	-0.134	8.152	0.163	0.163	0.000	0.000	0.000	0.000
129	A	82	TYR	0	-0.061	0.106	6.850	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	83	ARG	0	0.163	-0.092	9.803	-0.217	-0.217	0.000	0.000	0.000	0.000
131	A	83	ARG	1	0.724	0.999	13.054	0.425	0.425	0.000	0.000	0.000	0.000
132	A	84	ILE	0	0.042	-0.121	12.156	0.164	0.164	0.000	0.000	0.000	0.000
133	A	84	ILE	0	-0.065	0.122	10.266	0.008	0.008	0.000	0.000	0.000	0.000
134	A	85	THR	0	0.032	-0.069	13.418	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	85	THR	0	-0.112	0.027	16.710	0.030	0.030	0.000	0.000	0.000	0.000
136	A	86	ARG	0	0.042	-0.117	16.864	0.055	0.055	0.000	0.000	0.000	0.000
137	A	86	ARG	1	0.749	1.012	13.735	0.621	0.621	0.000	0.000	0.000	0.000
138	A	87	ARG	0	0.111	-0.085	19.034	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	87	ARG	1	0.838	1.064	22.783	0.260	0.260	0.000	0.000	0.000	0.000
140	A	88	PHE	0	0.098	-0.059	22.630	0.019	0.019	0.000	0.000	0.000	0.000
141	A	88	PHE	0	-0.157	0.045	19.808	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	89	LEU	0	0.073	-0.137	24.922	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	89	LEU	0	-0.089	0.121	27.454	0.001	0.001	0.000	0.000	0.000	0.000
144	A	90	LYS	0	0.018	-0.117	28.508	0.006	0.006	0.000	0.000	0.000	0.000
145	A	90	LYS	1	0.864	1.031	25.617	0.295	0.295	0.000	0.000	0.000	0.000
146	A	91	GLY	0	-0.016	-0.101	30.943	0.007	0.007	0.000	0.000	0.000	0.000
147	A	92	TYR	0	0.053	0.017	33.008	0.007	0.007	0.000	0.000	0.000	0.000
148	A	92	TYR	0	-0.054	0.094	30.335	0.005	0.005	0.000	0.000	0.000	0.000
149	A	93	SER	0	0.022	-0.059	33.782	0.012	0.012	0.000	0.000	0.000	0.000
150	A	93	SER	0	-0.036	0.050	32.646	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	94	SER	0	0.001	-0.047	31.296	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	94	SER	0	-0.008	0.038	31.375	0.002	0.002	0.000	0.000	0.000	0.000
153	A	95	GLY	0	0.046	-0.061	29.008	0.007	0.007	0.000	0.000	0.000	0.000
154	A	96	GLU	0	0.070	-0.019	24.556	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	96	GLU	-1	-0.899	-0.787	23.146	-0.292	-0.292	0.000	0.000	0.000	0.000
156	A	97	ILE	0	0.034	-0.138	23.450	0.022	0.022	0.000	0.000	0.000	0.000
157	A	97	ILE	0	-0.074	0.118	22.635	0.000	0.000	0.000	0.000	0.000	0.000
158	A	98	HIS	0	0.081	-0.089	19.406	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	98	HIS	0	-0.087	0.060	18.543	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	99	ALA	0	0.125	-0.080	18.139	0.042	0.042	0.000	0.000	0.000	0.000
161	A	99	ALA	0	-0.084	0.096	18.881	0.007	0.007	0.000	0.000	0.000	0.000
162	A	100	MET	0	0.146	-0.086	14.273	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	100	MET	0	-0.096	0.114	9.826	0.010	0.010	0.000	0.000	0.000	0.000
164	A	101	LYS	0	-0.038	-0.122	14.188	0.081	0.081	0.000	0.000	0.000	0.000
165	A	101	LYS	1	0.880	1.047	15.792	0.173	0.173	0.000	0.000	0.000	0.000
166	A	102	ARG	0	0.151	-0.072	12.347	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	102	ARG	1	0.887	1.084	12.723	-0.201	-0.201	0.000	0.000	0.000	0.000
168	A	103	LEU	0	0.097	-0.133	12.405	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	103	LEU	0	-0.090	0.134	12.759	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	104	VAL	0	0.001	-0.137	14.082	0.102	0.102	0.000	0.000	0.000	0.000
171	A	104	VAL	0	-0.104	0.094	16.110	0.006	0.006	0.000	0.000	0.000	0.000
172	A	105	GLY	0	0.026	-0.086	16.839	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	106	ASN	0	0.112	0.020	17.892	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	106	ASN	0	-0.099	0.083	20.712	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	107	GLU	0	0.055	-0.100	19.454	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	107	GLU	-1	-0.927	-0.799	20.509	0.029	0.029	0.000	0.000	0.000	0.000
177	A	108	TRP	0	0.094	-0.109	16.909	0.043	0.043	0.000	0.000	0.000	0.000
178	A	108	TRP	0	-0.085	0.096	12.251	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	109	LYS	0	0.063	-0.118	17.041	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	109	LYS	1	0.826	1.041	18.105	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	110	HIS	0	0.108	-0.082	16.928	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	110	HIS	0	-0.060	0.090	19.224	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	111	VAL	0	0.027	-0.120	14.926	0.049	0.049	0.000	0.000	0.000	0.000
184	A	111	VAL	0	-0.059	0.125	13.163	0.006	0.006	0.000	0.000	0.000	0.000
185	A	112	THR	0	-0.012	-0.056	16.446	0.048	0.048	0.000	0.000	0.000	0.000
186	A	112	THR	0	-0.024	0.049	16.562	0.007	0.007	0.000	0.000	0.000	0.000
187	A	113	GLU	0	0.131	-0.126	18.563	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	113	GLU	-1	-0.932	-0.803	21.927	-0.091	-0.091	0.000	0.000	0.000	0.000
189	A	114	PRO	0	-0.092	-0.109	20.001	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	115	SER	0	0.064	-0.005	20.429	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	115	SER	0	-0.029	0.099	22.096	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	116	SER	0	0.124	-0.045	19.400	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	116	SER	0	-0.032	0.076	20.582	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	117	LYS	0	0.125	-0.083	18.756	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	117	LYS	1	0.873	1.079	21.800	0.105	0.105	0.000	0.000	0.000	0.000
196	A	118	ALA	0	0.058	-0.120	19.151	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	118	ALA	0	-0.073	0.127	19.777	0.006	0.006	0.000	0.000	0.000	0.000
198	A	119	ILE	0	0.063	-0.113	15.704	0.043	0.043	0.000	0.000	0.000	0.000
199	A	119	ILE	0	-0.094	0.107	14.128	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	120	SER	0	0.036	-0.077	14.311	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	120	SER	0	0.020	0.097	16.136	0.024	0.024	0.000	0.000	0.000	0.000
202	A	121	ALA	0	0.083	-0.094	14.860	-0.044	-0.044	0.000	0.000	0.000	0.000
203	A	121	ALA	0	-0.104	0.086	17.978	0.011	0.011	0.000	0.000	0.000	0.000
204	A	122	PHE	0	0.070	-0.087	14.146	0.052	0.052	0.000	0.000	0.000	0.000
205	A	122	PHE	0	-0.071	0.079	10.763	0.012	0.012	0.000	0.000	0.000	0.000
206	A	123	MET	0	0.097	-0.116	10.337	0.141	0.141	0.000	0.000	0.000	0.000
207	A	123	MET	0	-0.104	0.116	7.234	0.039	0.039	0.000	0.000	0.000	0.000
208	A	124	GLU	0	0.094	-0.105	10.183	-0.101	-0.101	0.000	0.000	0.000	0.000
209	A	124	GLU	-1	-0.933	-0.816	13.554	-0.394	-0.394	0.000	0.000	0.000	0.000
210	A	125	LYS	0	0.034	-0.091	12.534	0.044	0.044	0.000	0.000	0.000	0.000
211	A	125	LYS	1	0.831	1.030	13.326	-0.132	-0.132	0.000	0.000	0.000	0.000
212	A	126	LEU	0	0.083	-0.094	8.869	0.256	0.256	0.000	0.000	0.000	0.000
213	A	126	LEU	0	-0.133	0.086	6.820	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	127	ILE	0	-0.001	-0.145	6.227	0.682	0.682	0.000	0.000	0.000	0.000
215	A	127	ILE	0	-0.077	0.083	3.335	-0.036	-0.107	0.073	0.163	-0.164	0.001
216	A	128	PRO	0	0.069	-0.012	7.446	-0.328	-0.328	0.000	0.000	0.000	0.000
217	A	129	TYR	0	0.181	0.022	9.944	-0.214	-0.214	0.000	0.000	0.000	0.000
218	A	129	TYR	0	-0.054	0.117	12.131	0.038	0.038	0.000	0.000	0.000	0.000
219	A	130	ASN	0	0.055	-0.069	11.814	-0.127	-0.127	0.000	0.000	0.000	0.000
220	A	130	ASN	0	-0.031	0.066	13.746	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	131	ILE	0	0.045	-0.137	9.018	0.024	0.024	0.000	0.000	0.000	0.000
222	A	131	ILE	0	-0.052	0.125	7.048	0.022	0.022	0.000	0.000	0.000	0.000
223	A	132	PHE	0	0.115	-0.073	7.914	-0.074	-0.074	0.000	0.000	0.000	0.000
224	A	132	PHE	0	-0.073	0.090	6.268	0.031	0.031	0.000	0.000	0.000	0.000
225	A	133	LEU	0	-0.012	-0.135	8.903	-0.149	-0.149	0.000	0.000	0.000	0.000
226	A	133	LEU	0	-0.069	0.102	12.305	0.010	0.010	0.000	0.000	0.000	0.000
227	A	134	ASN	0	0.070	-0.066	12.011	0.007	0.007	0.000	0.000	0.000	0.000
228	A	134	ASN	0	-0.118	0.045	12.648	0.015	0.015	0.000	0.000	0.000	0.000
229	A	135	ALA	0	0.112	-0.082	9.149	0.089	0.089	0.000	0.000	0.000	0.000
230	A	135	ALA	0	-0.091	0.099	8.333	0.057	0.057	0.000	0.000	0.000	0.000
231	A	136	ILE	0	-0.026	-0.094	7.278	0.179	0.179	0.000	0.000	0.000	0.000
232	A	136	ILE	0	-0.099	0.056	4.359	-0.287	-0.232	-0.001	-0.013	-0.040	0.000
233	A	137	TYR	0	0.124	-0.074	8.360	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	137	TYR	0	-0.142	0.053	10.822	0.079	0.079	0.000	0.000	0.000	0.000
235	A	138	ILE	0	0.165	-0.084	11.475	0.116	0.116	0.000	0.000	0.000	0.000
236	A	138	ILE	0	-0.073	0.125	12.658	0.016	0.016	0.000	0.000	0.000	0.000
237	A	139	ARG	0	-0.025	-0.170	14.541	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	139	ARG	1	0.859	1.148	16.961	0.526	0.526	0.000	0.000	0.000	0.000
239	A	140	GLN	0	0.124	-0.123	17.879	0.026	0.026	0.000	0.000	0.000	0.000
240	A	140	GLN	0	-0.101	0.072	22.485	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	141	GLY	0	0.018	-0.092	21.473	0.025	0.025	0.000	0.000	0.000	0.000
242	A	142	GLN	0	0.129	0.022	18.758	0.044	0.044	0.000	0.000	0.000	0.000
243	A	142	GLN	0	-0.037	0.119	14.831	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	143	ILE	0	0.072	-0.085	20.269	0.031	0.031	0.000	0.000	0.000	0.000
245	A	143	ILE	0	-0.075	0.090	19.077	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	144	ASP	0	0.106	-0.083	21.892	0.030	0.030	0.000	0.000	0.000	0.000
247	A	144	ASP	-1	-0.973	-0.876	24.951	-0.275	-0.275	0.000	0.000	0.000	0.000
248	A	145	ALA	0	0.081	-0.092	23.825	0.024	0.024	0.000	0.000	0.000	0.000
249	A	145	ALA	0	-0.115	0.083	22.804	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	146	ILE	0	0.001	-0.113	22.951	0.023	0.023	0.000	0.000	0.000	0.000
251	A	146	ILE	0	-0.111	0.059	20.379	0.000	0.000	0.000	0.000	0.000	0.000
252	A	147	LEU	0	-0.077	-0.107	24.060	0.032	0.032	0.000	0.000	0.000	0.000
253	A	147	LEU	0	0.000	0.020	24.319	-0.001	-0.001	0.000	0.000	0.000	0.000

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