FMO DATABASE

FMODB ID: LQL69

Calculation Name: 2D5R-B-Xray540

Preferred Name: CCR4-NOT transcription complex subunit 7

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2D5R

Chain ID: B

ChEMBL ID: CHEMBL3616361

UniProt ID: Q9UIV1

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1016232.475768
FMO2-HF: Nuclear repulsion	969555.328346
FMO2-HF: Total energy	-46677.147423
FMO2-MP2: Total energy	-46815.538218

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(B:24:HIS)

Summations of interaction energy for fragment #1(B:24:HIS)

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.
-5.231	-1.963	0.32	-1.591	-1.997	0.011

Interaction energy analysis for fragmet #1(B:24:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.182 / q_NPA : 0.068

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	B	25	MET	0	-0.087	0.106	3.992	0.233	0.485	-0.001	-0.077	-0.174	0.000
5	B	26	GLN	0	0.107	-0.095	3.005	-3.362	-1.224	0.120	-1.073	-1.185	0.008
6	B	26	GLN	0	-0.135	0.092	2.830	0.841	1.507	0.203	-0.403	-0.467	0.003
7	B	27	LEU	0	0.137	-0.108	3.777	-0.342	-0.160	0.000	-0.031	-0.151	0.000
8	B	27	LEU	0	-0.081	0.127	5.000	-0.001	-0.001	0.000	0.000	0.000	0.000
9	B	28	GLU	0	0.061	-0.142	5.795	0.352	0.352	0.000	0.000	0.000	0.000
10	B	28	GLU	-1	-0.828	-0.759	5.542	-2.536	-2.543	-0.001	-0.003	0.012	0.000
11	B	29	ILE	0	0.075	-0.096	7.419	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	29	ILE	0	-0.080	0.090	7.976	0.018	0.018	0.000	0.000	0.000	0.000
13	B	30	GLN	0	0.107	-0.090	8.408	-0.040	-0.040	0.000	0.000	0.000	0.000
14	B	30	GLN	0	-0.071	0.102	7.721	0.115	0.115	0.000	0.000	0.000	0.000
15	B	31	VAL	0	0.023	-0.096	9.998	0.023	0.023	0.000	0.000	0.000	0.000
16	B	31	VAL	0	-0.042	0.105	10.019	-0.013	-0.013	0.000	0.000	0.000	0.000
17	B	32	ALA	0	0.099	-0.108	11.938	0.011	0.011	0.000	0.000	0.000	0.000
18	B	32	ALA	0	-0.068	0.112	12.855	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	33	LEU	0	0.028	-0.154	12.958	-0.037	-0.037	0.000	0.000	0.000	0.000
20	B	33	LEU	0	-0.126	0.142	12.192	0.006	0.006	0.000	0.000	0.000	0.000
21	B	34	ASN	0	0.167	-0.067	14.056	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	34	ASN	0	-0.118	0.076	13.457	0.025	0.025	0.000	0.000	0.000	0.000
23	B	35	PHE	0	0.079	-0.093	15.948	0.003	0.003	0.000	0.000	0.000	0.000
24	B	35	PHE	0	-0.069	0.098	17.181	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	36	ILE	0	0.093	-0.064	17.718	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	36	ILE	0	-0.065	0.095	17.351	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	37	ILE	0	0.054	-0.113	18.518	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	37	ILE	0	-0.057	0.113	17.775	0.001	0.001	0.000	0.000	0.000	0.000
29	B	38	SER	0	-0.019	-0.112	19.993	0.006	0.006	0.000	0.000	0.000	0.000
30	B	38	SER	0	-0.066	0.037	20.497	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	39	TYR	0	-0.042	-0.156	21.832	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	39	TYR	0	-0.056	0.117	22.347	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	40	LEU	0	0.095	-0.079	23.603	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	40	LEU	0	-0.077	0.107	22.484	0.004	0.004	0.000	0.000	0.000	0.000
35	B	41	TYR	0	0.136	-0.093	24.158	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	41	TYR	0	-0.119	0.063	20.168	0.001	0.001	0.000	0.000	0.000	0.000
37	B	42	ASN	0	-0.057	-0.113	25.583	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	42	ASN	0	-0.065	0.077	27.314	0.005	0.005	0.000	0.000	0.000	0.000
39	B	43	LYS	0	0.022	-0.135	28.489	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	43	LYS	1	0.946	1.123	28.655	-0.046	-0.046	0.000	0.000	0.000	0.000
41	B	44	LEU	0	0.025	-0.117	28.420	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	44	LEU	0	0.008	0.152	26.728	0.003	0.003	0.000	0.000	0.000	0.000
43	B	45	PRO	0	-0.002	-0.116	28.401	0.008	0.008	0.000	0.000	0.000	0.000
44	B	46	ARG	0	0.162	0.029	25.924	0.007	0.007	0.000	0.000	0.000	0.000
45	B	46	ARG	1	0.830	1.058	24.032	-0.135	-0.135	0.000	0.000	0.000	0.000
46	B	47	ARG	0	0.060	-0.096	24.410	0.015	0.015	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.879	1.060	25.044	-0.182	-0.182	0.000	0.000	0.000	0.000
48	B	48	ARG	0	0.151	-0.075	23.984	0.024	0.024	0.000	0.000	0.000	0.000
49	B	48	ARG	1	0.819	1.053	26.610	-0.110	-0.110	0.000	0.000	0.000	0.000
50	B	49	VAL	0	0.117	-0.078	23.174	0.009	0.009	0.000	0.000	0.000	0.000
51	B	49	VAL	0	-0.067	0.113	21.626	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	50	ASN	0	0.096	-0.050	20.007	0.010	0.010	0.000	0.000	0.000	0.000
53	B	50	ASN	0	-0.079	0.067	20.557	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	51	ILE	0	0.085	-0.052	19.087	0.043	0.043	0.000	0.000	0.000	0.000
55	B	51	ILE	0	-0.078	0.078	21.584	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	52	PHE	0	0.114	-0.065	19.466	0.032	0.032	0.000	0.000	0.000	0.000
57	B	52	PHE	0	-0.095	0.087	20.177	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	53	GLY	0	-0.047	-0.122	17.229	0.001	0.001	0.000	0.000	0.000	0.000
59	B	54	GLU	0	0.127	-0.038	14.981	0.042	0.042	0.000	0.000	0.000	0.000
60	B	54	GLU	-1	-1.052	-0.840	15.255	0.468	0.468	0.000	0.000	0.000	0.000
61	B	55	GLU	0	0.075	-0.132	15.089	0.088	0.088	0.000	0.000	0.000	0.000
62	B	55	GLU	-1	-0.853	-0.742	18.688	0.276	0.276	0.000	0.000	0.000	0.000
63	B	56	LEU	0	0.097	-0.113	16.243	0.007	0.007	0.000	0.000	0.000	0.000
64	B	56	LEU	0	-0.078	0.110	15.620	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	57	GLU	0	0.102	-0.119	12.048	-0.085	-0.085	0.000	0.000	0.000	0.000
66	B	57	GLU	-1	-0.880	-0.792	9.167	1.393	1.393	0.000	0.000	0.000	0.000
67	B	58	ARG	0	0.049	-0.109	11.555	0.097	0.097	0.000	0.000	0.000	0.000
68	B	58	ARG	1	0.722	0.981	13.915	-0.345	-0.345	0.000	0.000	0.000	0.000
69	B	59	LEU	0	0.034	-0.146	13.133	0.011	0.011	0.000	0.000	0.000	0.000
70	B	59	LEU	0	-0.096	0.127	16.374	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	60	LEU	0	0.068	-0.116	12.538	-0.072	-0.072	0.000	0.000	0.000	0.000
72	B	60	LEU	0	-0.079	0.110	11.836	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	61	LYS	0	0.101	-0.092	8.880	-0.232	-0.232	0.000	0.000	0.000	0.000
74	B	61	LYS	1	0.764	1.006	6.436	-2.307	-2.307	0.000	0.000	0.000	0.000
75	B	62	LYS	0	0.106	-0.066	9.696	-0.121	-0.121	0.000	0.000	0.000	0.000
76	B	62	LYS	1	0.828	1.046	13.678	-0.170	-0.170	0.000	0.000	0.000	0.000
77	B	63	LYS	0	0.075	-0.097	12.319	-0.075	-0.075	0.000	0.000	0.000	0.000
78	B	63	LYS	1	0.867	1.083	13.681	0.100	0.100	0.000	0.000	0.000	0.000
79	B	64	TYR	0	-0.038	-0.168	9.570	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	64	TYR	0	-0.023	0.111	8.947	-0.023	-0.023	0.000	0.000	0.000	0.000
81	B	65	GLU	0	0.113	-0.114	8.572	-0.317	-0.317	0.000	0.000	0.000	0.000
82	B	65	GLU	-1	-1.007	-0.812	9.451	0.064	0.064	0.000	0.000	0.000	0.000
83	B	66	GLY	0	-0.032	-0.114	9.269	0.087	0.087	0.000	0.000	0.000	0.000
84	B	67	HIS	0	-0.086	-0.053	10.351	0.035	0.035	0.000	0.000	0.000	0.000
85	B	67	HIS	1	0.814	1.043	11.954	0.361	0.361	0.000	0.000	0.000	0.000
86	B	68	TRP	0	0.216	-0.076	7.357	0.196	0.196	0.000	0.000	0.000	0.000
87	B	68	TRP	0	-0.084	0.145	5.119	0.187	0.224	-0.001	-0.004	-0.032	0.000
88	B	69	TYR	0	0.019	-0.104	8.486	-0.168	-0.168	0.000	0.000	0.000	0.000
89	B	69	TYR	0	-0.117	0.056	11.603	0.079	0.079	0.000	0.000	0.000	0.000
90	B	70	PRO	0	0.092	-0.081	6.756	0.126	0.126	0.000	0.000	0.000	0.000
91	B	71	GLU	0	0.204	0.048	8.996	0.083	0.083	0.000	0.000	0.000	0.000
92	B	71	GLU	-1	-1.046	-0.860	12.232	-0.629	-0.629	0.000	0.000	0.000	0.000
93	B	72	LYS	0	-0.024	-0.121	12.402	0.096	0.096	0.000	0.000	0.000	0.000
94	B	72	LYS	1	0.801	1.024	14.751	0.400	0.400	0.000	0.000	0.000	0.000
95	B	73	PRO	0	0.145	-0.043	11.622	0.024	0.024	0.000	0.000	0.000	0.000
96	B	74	TYR	0	0.225	0.055	12.935	0.000	0.000	0.000	0.000	0.000	0.000
97	B	74	TYR	0	-0.049	0.105	17.651	0.003	0.003	0.000	0.000	0.000	0.000
98	B	75	LYS	0	0.067	-0.123	15.300	0.069	0.069	0.000	0.000	0.000	0.000
99	B	75	LYS	1	0.809	1.084	14.382	0.428	0.428	0.000	0.000	0.000	0.000
100	B	76	GLY	0	-0.035	-0.119	13.914	-0.077	-0.077	0.000	0.000	0.000	0.000
101	B	77	SER	0	0.068	0.005	15.207	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	77	SER	0	-0.002	0.101	16.230	0.002	0.002	0.000	0.000	0.000	0.000
103	B	78	GLY	0	-0.021	-0.091	16.299	0.026	0.026	0.000	0.000	0.000	0.000
104	B	79	PHE	0	0.122	0.029	17.133	0.031	0.031	0.000	0.000	0.000	0.000
105	B	79	PHE	0	-0.161	0.045	13.946	0.001	0.001	0.000	0.000	0.000	0.000
106	B	80	ARG	0	0.016	-0.143	13.851	0.060	0.060	0.000	0.000	0.000	0.000
107	B	80	ARG	1	0.667	0.946	10.921	0.638	0.638	0.000	0.000	0.000	0.000
108	B	81	CYS	0	0.133	-0.084	15.138	0.014	0.014	0.000	0.000	0.000	0.000
109	B	81	CYS	0	-0.151	0.115	18.847	0.011	0.011	0.000	0.000	0.000	0.000
110	B	82	ILE	0	0.081	-0.091	17.835	0.011	0.011	0.000	0.000	0.000	0.000
111	B	82	ILE	0	-0.095	0.088	15.051	0.011	0.011	0.000	0.000	0.000	0.000
112	B	83	HIS	0	0.092	-0.084	19.004	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	83	HIS	0	-0.122	0.082	23.151	0.005	0.005	0.000	0.000	0.000	0.000
114	B	84	ILE	0	0.034	-0.129	22.698	0.010	0.010	0.000	0.000	0.000	0.000
115	B	84	ILE	0	-0.070	0.094	21.765	0.004	0.004	0.000	0.000	0.000	0.000
116	B	85	GLY	0	0.110	-0.045	25.119	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	86	GLU	0	0.082	0.007	28.712	0.009	0.009	0.000	0.000	0.000	0.000
118	B	86	GLU	-1	-1.000	-0.859	32.207	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	87	LYS	0	0.133	-0.071	29.372	0.008	0.008	0.000	0.000	0.000	0.000
120	B	87	LYS	1	0.823	1.047	25.076	0.041	0.041	0.000	0.000	0.000	0.000
121	B	88	VAL	0	0.011	-0.141	26.035	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	88	VAL	0	-0.031	0.141	24.748	0.002	0.002	0.000	0.000	0.000	0.000
123	B	89	ASP	0	0.004	-0.127	21.776	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	89	ASP	-1	-0.939	-0.834	20.180	-0.057	-0.057	0.000	0.000	0.000	0.000
125	B	90	PRO	0	0.071	-0.083	21.762	0.015	0.015	0.000	0.000	0.000	0.000
126	B	91	VAL	0	0.048	-0.036	18.755	0.016	0.016	0.000	0.000	0.000	0.000
127	B	91	VAL	0	-0.043	0.127	17.093	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	92	ILE	0	0.065	-0.095	20.191	0.034	0.034	0.000	0.000	0.000	0.000
129	B	92	ILE	0	-0.033	0.110	19.499	0.000	0.000	0.000	0.000	0.000	0.000
130	B	93	GLU	0	0.118	-0.105	21.864	0.018	0.018	0.000	0.000	0.000	0.000
131	B	93	GLU	-1	-0.997	-0.827	25.148	0.019	0.019	0.000	0.000	0.000	0.000
132	B	94	GLN	0	0.028	-0.116	22.423	0.004	0.004	0.000	0.000	0.000	0.000
133	B	94	GLN	0	-0.081	0.082	20.745	0.018	0.018	0.000	0.000	0.000	0.000
134	B	95	ALA	0	0.128	-0.085	20.364	0.010	0.010	0.000	0.000	0.000	0.000
135	B	95	ALA	0	-0.049	0.119	19.507	0.002	0.002	0.000	0.000	0.000	0.000
136	B	96	SER	0	0.042	-0.095	21.478	0.020	0.020	0.000	0.000	0.000	0.000
137	B	96	SER	0	-0.025	0.077	24.655	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	97	LYS	0	0.056	-0.110	24.680	0.002	0.002	0.000	0.000	0.000	0.000
139	B	97	LYS	1	0.846	1.082	26.306	-0.092	-0.092	0.000	0.000	0.000	0.000
140	B	98	GLU	0	-0.009	-0.142	23.561	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	98	GLU	-1	-1.020	-0.840	22.768	0.136	0.136	0.000	0.000	0.000	0.000
142	B	99	SER	0	-0.061	-0.140	24.060	0.018	0.018	0.000	0.000	0.000	0.000
143	B	99	SER	0	-0.009	0.094	23.073	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	100	GLY	0	-0.070	-0.141	25.127	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	101	LEU	0	0.013	-0.034	27.232	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	101	LEU	0	-0.047	0.117	24.687	0.000	0.000	0.000	0.000	0.000	0.000
147	B	102	ASP	0	0.151	-0.096	28.482	0.002	0.002	0.000	0.000	0.000	0.000
148	B	102	ASP	-1	-0.931	-0.794	32.197	0.047	0.047	0.000	0.000	0.000	0.000
149	B	103	ILE	0	0.137	-0.109	28.334	0.003	0.003	0.000	0.000	0.000	0.000
150	B	103	ILE	0	-0.059	0.109	27.571	0.000	0.000	0.000	0.000	0.000	0.000
151	B	104	ASP	0	0.104	-0.132	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	104	ASP	-1	-0.983	-0.810	33.332	0.025	0.025	0.000	0.000	0.000	0.000
153	B	105	ASP	0	0.104	-0.110	31.008	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	105	ASP	-1	-1.044	-0.864	30.410	0.056	0.056	0.000	0.000	0.000	0.000
155	B	106	VAL	0	-0.016	-0.115	26.416	0.000	0.000	0.000	0.000	0.000	0.000
156	B	106	VAL	0	-0.066	0.093	24.357	0.001	0.001	0.000	0.000	0.000	0.000
157	B	107	ARG	0	0.070	-0.120	27.067	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	107	ARG	1	0.818	1.055	28.865	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	108	GLY	0	-0.050	-0.106	28.575	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	109	ASN	0	0.031	0.022	28.782	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	109	ASN	0	-0.129	0.026	28.064	0.001	0.001	0.000	0.000	0.000	0.000
162	B	110	LEU	0	0.032	-0.126	25.856	0.005	0.005	0.000	0.000	0.000	0.000
163	B	110	LEU	0	-0.079	0.109	23.118	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	111	PRO	0	-0.050	-0.112	25.116	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	112	GLN	0	0.168	0.020	27.545	0.000	0.000	0.000	0.000	0.000	0.000
166	B	112	GLN	0	-0.114	0.091	31.525	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	113	ASP	0	0.094	-0.103	27.893	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	113	ASP	-1	-1.013	-0.869	28.567	-0.037	-0.037	0.000	0.000	0.000	0.000
169	B	114	LEU	0	0.145	-0.091	24.274	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	114	LEU	0	-0.117	0.104	21.543	0.002	0.002	0.000	0.000	0.000	0.000
171	B	115	SER	0	-0.053	-0.111	21.953	0.010	0.010	0.000	0.000	0.000	0.000
172	B	115	SER	0	0.006	0.106	21.908	0.001	0.001	0.000	0.000	0.000	0.000
173	B	116	VAL	0	0.105	-0.090	17.907	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	116	VAL	0	-0.094	0.093	15.773	0.006	0.006	0.000	0.000	0.000	0.000
175	B	117	TRP	0	0.065	-0.119	16.169	0.013	0.013	0.000	0.000	0.000	0.000
176	B	117	TRP	0	-0.088	0.127	16.091	0.007	0.007	0.000	0.000	0.000	0.000
177	B	118	ILE	0	0.155	-0.084	11.992	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	118	ILE	0	-0.123	0.104	9.857	0.002	0.002	0.000	0.000	0.000	0.000
179	B	119	ASP	0	0.072	-0.140	11.084	-0.078	-0.078	0.000	0.000	0.000	0.000
180	B	119	ASP	-1	-0.867	-0.757	12.463	-0.493	-0.493	0.000	0.000	0.000	0.000
181	B	120	PRO	0	-0.101	-0.142	7.591	-0.067	-0.067	0.000	0.000	0.000	0.000
182	B	121	PHE	0	0.112	0.019	7.606	0.203	0.203	0.000	0.000	0.000	0.000
183	B	121	PHE	0	-0.091	0.083	6.161	-0.088	-0.088	0.000	0.000	0.000	0.000
184	B	122	GLU	0	0.137	-0.124	9.259	0.136	0.136	0.000	0.000	0.000	0.000
185	B	122	GLU	-1	-1.049	-0.847	13.168	-0.383	-0.383	0.000	0.000	0.000	0.000
186	B	123	VAL	0	0.090	-0.091	12.233	-0.045	-0.045	0.000	0.000	0.000	0.000
187	B	123	VAL	0	-0.125	0.094	10.978	0.009	0.009	0.000	0.000	0.000	0.000
188	B	124	SER	0	0.022	-0.102	13.594	0.045	0.045	0.000	0.000	0.000	0.000
189	B	124	SER	0	0.001	0.106	16.821	0.007	0.007	0.000	0.000	0.000	0.000
190	B	125	TYR	0	0.050	-0.084	17.368	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	125	TYR	0	-0.066	0.073	19.350	0.012	0.012	0.000	0.000	0.000	0.000
192	B	126	GLN	0	0.123	-0.147	20.277	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	126	GLN	0	-0.123	0.120	23.638	-0.007	-0.007	0.000	0.000	0.000	0.000
194	B	127	ILE	0	0.069	-0.091	23.944	0.003	0.003	0.000	0.000	0.000	0.000
195	B	127	ILE	0	-0.118	0.093	25.072	0.001	0.001	0.000	0.000	0.000	0.000
196	B	128	GLY	0	0.048	-0.073	26.673	0.002	0.002	0.000	0.000	0.000	0.000
197	B	129	GLU	0	0.186	0.006	28.287	-0.010	-0.010	0.000	0.000	0.000	0.000
198	B	129	GLU	-1	-0.999	-0.841	30.454	-0.058	-0.058	0.000	0.000	0.000	0.000
199	B	130	LYS	0	-0.019	-0.135	29.751	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	130	LYS	1	0.843	1.060	32.998	0.048	0.048	0.000	0.000	0.000	0.000
201	B	131	GLY	0	-0.024	-0.086	28.901	0.000	0.000	0.000	0.000	0.000	0.000
202	B	132	PRO	0	-0.019	-0.018	27.303	-0.008	-0.008	0.000	0.000	0.000	0.000
203	B	133	VAL	0	0.145	-0.005	23.144	0.012	0.012	0.000	0.000	0.000	0.000
204	B	133	VAL	0	-0.055	0.125	21.212	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	134	LYS	0	0.025	-0.104	22.393	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	134	LYS	1	0.847	1.059	22.629	0.070	0.070	0.000	0.000	0.000	0.000
207	B	135	VAL	0	0.100	-0.122	18.434	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	135	VAL	0	-0.042	0.145	16.673	0.002	0.002	0.000	0.000	0.000	0.000
209	B	136	LEU	0	-0.011	-0.135	16.441	0.023	0.023	0.000	0.000	0.000	0.000
210	B	136	LEU	0	-0.091	0.097	15.829	0.004	0.004	0.000	0.000	0.000	0.000
211	B	137	TYR	0	0.094	-0.121	12.831	0.051	0.051	0.000	0.000	0.000	0.000
212	B	137	TYR	0	-0.102	0.096	9.050	-0.035	-0.035	0.000	0.000	0.000	0.000
213	B	138	VAL	0	0.056	-0.100	13.134	-0.049	-0.049	0.000	0.000	0.000	0.000
214	B	138	VAL	0	-0.045	0.111	14.442	0.008	0.008	0.000	0.000	0.000	0.000
215	B	139	ASP	0	-0.119	-0.123	11.269	0.056	0.056	0.000	0.000	0.000	0.000
216	B	139	ASP	-1	-0.863	-0.935	10.723	-0.556	-0.556	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:24:HIS)