FMO DATABASE

FMODB ID: ZNJZN

Calculation Name: 5D6H-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5D6H

Chain ID: B

ChEMBL ID:

UniProt ID: Q6XBY4

Base Structure: X-ray

Registration Date: 2025-07-10

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-668760.567198
FMO2-HF: Nuclear repulsion	629303.525207
FMO2-HF: Total energy	-39457.041991
FMO2-MP2: Total energy	-39572.299083

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(B:7:HIS)

Summations of interaction energy for fragment #1(B:7: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.
-4.348	-2.502	-0.014	-1.068	-0.764	0.005

Interaction energy analysis for fragmet #1(B:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.124 / 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	B	8	HIS	0	-0.085	0.088	4.804	0.355	0.355	0.000	0.000	0.000	0.000
5	B	9	HIS	0	0.089	-0.113	3.804	-2.950	-1.104	-0.014	-1.068	-0.764	0.005
6	B	9	HIS	0	-0.116	0.094	5.981	-0.480	-0.480	0.000	0.000	0.000	0.000
7	B	10	SER	0	-0.011	-0.105	6.247	0.671	0.671	0.000	0.000	0.000	0.000
8	B	10	SER	0	-0.052	0.080	7.944	0.246	0.246	0.000	0.000	0.000	0.000
9	B	11	THR	0	-0.001	-0.091	8.859	-0.026	-0.026	0.000	0.000	0.000	0.000
10	B	11	THR	0	-0.039	0.077	11.436	0.091	0.091	0.000	0.000	0.000	0.000
11	B	12	GLY	0	-0.005	-0.097	12.090	0.089	0.089	0.000	0.000	0.000	0.000
12	B	13	CYS	0	0.049	-0.051	14.645	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	CYS	0	-0.251	0.206	16.007	0.010	0.010	0.000	0.000	0.000	0.000
14	B	14	THR	0	0.051	-0.084	18.213	0.006	0.006	0.000	0.000	0.000	0.000
15	B	14	THR	0	-0.039	0.087	19.014	0.013	0.013	0.000	0.000	0.000	0.000
16	B	15	VAL	0	0.011	-0.141	20.874	0.015	0.015	0.000	0.000	0.000	0.000
17	B	15	VAL	0	-0.061	0.130	22.301	0.001	0.001	0.000	0.000	0.000	0.000
18	B	16	GLY	0	-0.004	-0.062	24.288	0.009	0.009	0.000	0.000	0.000	0.000
19	B	17	GLY	0	0.005	0.004	26.838	0.013	0.013	0.000	0.000	0.000	0.000
20	B	18	SER	0	-0.092	-0.091	27.334	0.013	0.013	0.000	0.000	0.000	0.000
21	B	18	SER	0	0.086	0.072	26.430	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	28	GLY	0	-0.004	-0.020	36.648	0.003	0.003	0.000	0.000	0.000	0.000
23	B	29	THR	0	0.017	0.055	36.970	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	29	THR	0	-0.070	0.005	38.727	0.003	0.003	0.000	0.000	0.000	0.000
25	B	30	LEU	0	0.135	-0.102	39.512	0.001	0.001	0.000	0.000	0.000	0.000
26	B	30	LEU	0	-0.092	0.130	39.150	0.000	0.000	0.000	0.000	0.000	0.000
27	B	31	ASN	0	0.076	-0.052	42.195	0.002	0.002	0.000	0.000	0.000	0.000
28	B	31	ASN	0	-0.065	0.087	44.071	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	32	PHE	0	-0.015	-0.106	45.740	0.002	0.002	0.000	0.000	0.000	0.000
30	B	32	PHE	0	0.060	0.043	45.131	0.001	0.001	0.000	0.000	0.000	0.000
31	B	43	LEU	0	0.151	0.024	60.075	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	43	LEU	0	-0.064	0.094	56.726	0.000	0.000	0.000	0.000	0.000	0.000
33	B	44	THR	0	0.020	-0.012	60.316	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	44	THR	0	-0.026	-0.007	61.264	0.000	0.000	0.000	0.000	0.000	0.000
35	B	45	ALA	0	0.037	-0.093	60.356	0.002	0.002	0.000	0.000	0.000	0.000
36	B	45	ALA	0	-0.063	0.072	59.522	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	46	GLU	0	-0.020	-0.131	60.003	0.003	0.003	0.000	0.000	0.000	0.000
38	B	46	GLU	-1	-0.990	-0.823	58.345	-0.069	-0.069	0.000	0.000	0.000	0.000
39	B	47	VAL	0	0.031	-0.110	58.633	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	47	VAL	0	-0.113	0.066	59.799	0.000	0.000	0.000	0.000	0.000	0.000
41	B	48	ALA	0	0.191	-0.053	56.794	0.003	0.003	0.000	0.000	0.000	0.000
42	B	48	ALA	0	-0.067	0.100	56.561	0.000	0.000	0.000	0.000	0.000	0.000
43	B	49	SER	0	-0.035	-0.105	52.840	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	49	SER	0	-0.085	0.069	51.086	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	50	ALA	0	0.109	-0.091	50.710	0.001	0.001	0.000	0.000	0.000	0.000
46	B	50	ALA	0	-0.055	0.107	50.604	0.000	0.000	0.000	0.000	0.000	0.000
47	B	51	ALA	0	0.077	-0.115	46.624	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	51	ALA	0	-0.080	0.089	45.621	0.000	0.000	0.000	0.000	0.000	0.000
49	B	52	THR	0	-0.102	-0.124	43.885	0.003	0.003	0.000	0.000	0.000	0.000
50	B	52	THR	0	-0.036	0.073	43.146	0.000	0.000	0.000	0.000	0.000	0.000
51	B	53	GLY	0	0.066	-0.080	39.766	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	54	GLY	0	0.049	0.021	37.121	0.004	0.004	0.000	0.000	0.000	0.000
53	B	55	ASN	0	0.046	0.014	33.231	0.003	0.003	0.000	0.000	0.000	0.000
54	B	55	ASN	0	-0.109	0.057	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	56	ILE	0	0.087	-0.113	30.189	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	56	ILE	0	-0.048	0.138	28.968	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	SER	0	0.021	-0.060	26.550	0.012	0.012	0.000	0.000	0.000	0.000
58	B	57	SER	0	-0.029	0.050	25.556	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	58	VAL	0	0.083	-0.151	23.545	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	58	VAL	0	-0.058	0.146	21.712	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	59	THR	0	0.014	-0.097	20.446	0.021	0.021	0.000	0.000	0.000	0.000
62	B	59	THR	0	-0.027	0.087	18.801	0.021	0.021	0.000	0.000	0.000	0.000
63	B	60	CYS	0	0.150	-0.053	16.960	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	61	ASP	0	0.038	-0.133	13.285	0.124	0.124	0.000	0.000	0.000	0.000
65	B	61	ASP	-1	-0.839	-0.773	11.911	-1.504	-1.504	0.000	0.000	0.000	0.000
66	B	62	GLY	0	0.065	-0.071	10.963	-0.229	-0.229	0.000	0.000	0.000	0.000
67	B	63	THR	0	-0.052	0.009	10.383	0.152	0.152	0.000	0.000	0.000	0.000
68	B	63	THR	0	-0.052	0.034	8.834	-0.080	-0.080	0.000	0.000	0.000	0.000
69	B	64	ASP	0	0.023	-0.151	11.528	0.162	0.162	0.000	0.000	0.000	0.000
70	B	64	ASP	-1	-0.965	-0.824	12.890	-0.631	-0.631	0.000	0.000	0.000	0.000
71	B	65	PRO	0	-0.019	-0.110	14.143	-0.062	-0.062	0.000	0.000	0.000	0.000
72	B	66	VAL	0	0.040	0.001	17.180	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	66	VAL	0	-0.065	0.098	16.033	-0.011	-0.011	0.000	0.000	0.000	0.000
74	B	67	ASP	0	0.203	-0.117	18.623	0.023	0.023	0.000	0.000	0.000	0.000
75	B	67	ASP	-1	-0.983	-0.821	22.256	-0.331	-0.331	0.000	0.000	0.000	0.000
76	B	68	PHE	0	-0.018	-0.100	21.863	-0.039	-0.039	0.000	0.000	0.000	0.000
77	B	68	PHE	0	-0.094	0.076	22.558	0.004	0.004	0.000	0.000	0.000	0.000
78	B	69	THR	0	-0.014	-0.065	24.354	0.020	0.020	0.000	0.000	0.000	0.000
79	B	69	THR	0	-0.067	0.053	27.440	0.010	0.010	0.000	0.000	0.000	0.000
80	B	70	VAL	0	0.144	-0.116	28.007	-0.019	-0.019	0.000	0.000	0.000	0.000
81	B	70	VAL	0	-0.068	0.123	28.943	0.000	0.000	0.000	0.000	0.000	0.000
82	B	71	ALA	0	0.110	-0.098	30.750	0.012	0.012	0.000	0.000	0.000	0.000
83	B	71	ALA	0	-0.084	0.123	33.559	0.000	0.000	0.000	0.000	0.000	0.000
84	B	72	ILE	0	0.061	-0.114	33.951	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	72	ILE	0	-0.077	0.095	35.456	0.001	0.001	0.000	0.000	0.000	0.000
86	B	73	ASP	0	-0.103	-0.142	36.773	0.011	0.011	0.000	0.000	0.000	0.000
87	B	73	ASP	-1	-0.781	-0.877	38.187	-0.163	-0.163	0.000	0.000	0.000	0.000
88	B	93	TYR	0	0.128	0.020	47.730	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	93	TYR	0	-0.177	0.081	49.361	0.001	0.001	0.000	0.000	0.000	0.000
90	B	94	ASN	0	0.123	-0.047	44.538	0.001	0.001	0.000	0.000	0.000	0.000
91	B	94	ASN	0	-0.131	0.056	44.732	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	95	VAL	0	0.071	-0.098	40.830	0.004	0.004	0.000	0.000	0.000	0.000
93	B	95	VAL	0	-0.042	0.133	38.868	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	96	TYR	0	0.087	-0.106	39.492	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	96	TYR	0	-0.098	0.078	40.367	0.002	0.002	0.000	0.000	0.000	0.000
96	B	97	ARG	0	0.181	-0.064	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	ARG	1	0.703	0.966	29.583	0.209	0.209	0.000	0.000	0.000	0.000
98	B	98	ASP	0	0.070	-0.113	35.757	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	98	ASP	-1	-0.922	-0.807	38.725	-0.121	-0.121	0.000	0.000	0.000	0.000
100	B	99	ALA	0	0.141	-0.088	38.173	0.002	0.002	0.000	0.000	0.000	0.000
101	B	99	ALA	0	-0.062	0.118	38.556	0.000	0.000	0.000	0.000	0.000	0.000
102	B	100	ALA	0	0.001	-0.126	39.867	0.001	0.001	0.000	0.000	0.000	0.000
103	B	100	ALA	0	-0.052	0.118	42.987	0.001	0.001	0.000	0.000	0.000	0.000
104	B	101	ARG	0	-0.015	-0.114	41.831	0.004	0.004	0.000	0.000	0.000	0.000
105	B	101	ARG	1	0.832	1.044	42.605	0.102	0.102	0.000	0.000	0.000	0.000
106	B	102	THR	0	0.039	-0.126	41.956	0.003	0.003	0.000	0.000	0.000	0.000
107	B	102	THR	0	-0.052	0.079	41.774	0.001	0.001	0.000	0.000	0.000	0.000
108	B	103	ASN	0	0.129	-0.069	38.980	0.004	0.004	0.000	0.000	0.000	0.000
109	B	103	ASN	0	-0.120	0.073	36.083	0.001	0.001	0.000	0.000	0.000	0.000
110	B	104	LEU	0	0.125	-0.100	39.332	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	104	LEU	0	-0.104	0.105	42.015	0.002	0.002	0.000	0.000	0.000	0.000
112	B	105	TYR	0	0.004	-0.116	37.976	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	105	TYR	0	-0.083	0.087	33.798	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	106	VAL	0	0.096	-0.069	38.815	0.003	0.003	0.000	0.000	0.000	0.000
115	B	106	VAL	0	-0.096	0.069	39.983	0.001	0.001	0.000	0.000	0.000	0.000
116	B	107	VAL	0	0.132	-0.077	39.246	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	107	VAL	0	-0.094	0.100	41.631	0.001	0.001	0.000	0.000	0.000	0.000
118	B	108	ASN	0	-0.019	-0.090	37.473	0.004	0.004	0.000	0.000	0.000	0.000
119	B	108	ASN	0	-0.080	0.061	38.193	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	109	GLN	0	0.112	-0.114	36.911	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	109	GLN	0	-0.097	0.100	37.559	0.000	0.000	0.000	0.000	0.000	0.000
122	B	110	PRO	0	-0.004	-0.109	31.525	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	111	GLN	0	0.120	0.013	32.192	0.012	0.012	0.000	0.000	0.000	0.000
124	B	111	GLN	0	-0.103	0.150	32.431	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	112	GLN	0	0.138	-0.105	29.060	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	112	GLN	0	-0.052	0.123	26.556	-0.018	-0.018	0.000	0.000	0.000	0.000
127	B	113	PHE	0	0.013	-0.107	26.829	0.027	0.027	0.000	0.000	0.000	0.000
128	B	113	PHE	0	-0.055	0.080	26.053	0.004	0.004	0.000	0.000	0.000	0.000
129	B	114	THR	0	0.064	-0.045	22.962	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	114	THR	0	-0.007	0.095	21.510	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	115	THR	0	0.023	-0.110	20.441	0.036	0.036	0.000	0.000	0.000	0.000
132	B	115	THR	0	-0.018	0.069	19.265	-0.028	-0.028	0.000	0.000	0.000	0.000
133	B	116	VAL	0	0.051	-0.065	18.367	-0.011	-0.011	0.000	0.000	0.000	0.000
134	B	116	VAL	0	-0.050	0.112	19.243	0.006	0.006	0.000	0.000	0.000	0.000
135	B	117	SER	0	0.086	-0.017	16.083	0.005	0.005	0.000	0.000	0.000	0.000
136	B	117	SER	0	-0.021	0.051	15.167	0.025	0.025	0.000	0.000	0.000	0.000
137	B	118	GLY	0	0.010	-0.115	17.277	0.011	0.011	0.000	0.000	0.000	0.000
138	B	119	GLN	0	0.183	0.052	19.883	0.045	0.045	0.000	0.000	0.000	0.000
139	B	119	GLN	0	-0.195	0.040	22.964	0.009	0.009	0.000	0.000	0.000	0.000
140	B	120	ALA	0	0.124	-0.069	20.689	-0.024	-0.024	0.000	0.000	0.000	0.000
141	B	120	ALA	0	-0.105	0.089	22.724	0.008	0.008	0.000	0.000	0.000	0.000
142	B	121	THR	0	-0.054	-0.103	22.159	0.015	0.015	0.000	0.000	0.000	0.000
143	B	121	THR	0	0.007	0.056	23.105	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	122	ALA	0	0.074	-0.088	24.882	-0.022	-0.022	0.000	0.000	0.000	0.000
145	B	122	ALA	0	-0.086	0.110	29.223	0.005	0.005	0.000	0.000	0.000	0.000
146	B	123	VAL	0	0.039	-0.118	28.374	0.003	0.003	0.000	0.000	0.000	0.000
147	B	123	VAL	0	-0.076	0.108	27.747	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	124	PRO	0	-0.028	-0.114	30.198	0.007	0.007	0.000	0.000	0.000	0.000
149	B	125	ILE	0	0.109	-0.005	33.569	0.000	0.000	0.000	0.000	0.000	0.000
150	B	125	ILE	0	-0.084	0.123	33.651	0.001	0.001	0.000	0.000	0.000	0.000
151	B	126	PHE	0	0.085	-0.123	36.644	0.001	0.001	0.000	0.000	0.000	0.000
152	B	126	PHE	0	-0.143	0.106	36.503	0.002	0.002	0.000	0.000	0.000	0.000
153	B	127	GLY	0	0.098	-0.078	40.161	0.001	0.001	0.000	0.000	0.000	0.000
154	B	128	ALA	0	0.107	0.001	43.261	0.002	0.002	0.000	0.000	0.000	0.000
155	B	128	ALA	0	-0.103	0.065	45.776	0.001	0.001	0.000	0.000	0.000	0.000
156	B	129	ILE	0	0.071	-0.069	46.830	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	129	ILE	0	-0.088	0.159	50.143	0.000	0.000	0.000	0.000	0.000	0.000
158	B	130	ALA	0	0.146	-0.029	50.362	0.001	0.001	0.000	0.000	0.000	0.000
159	B	130	ALA	0	-0.063	0.099	52.197	0.000	0.000	0.000	0.000	0.000	0.000
160	B	131	PRO	0	-0.030	-0.179	53.274	0.004	0.004	0.000	0.000	0.000	0.000
161	B	132	ASN	0	0.096	0.028	54.818	0.001	0.001	0.000	0.000	0.000	0.000
162	B	132	ASN	0	-0.021	0.057	54.695	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	133	THR	0	0.035	-0.096	52.839	0.001	0.001	0.000	0.000	0.000	0.000
164	B	133	THR	0	0.015	0.053	53.099	0.000	0.000	0.000	0.000	0.000	0.000
165	B	134	GLY	0	-0.097	-0.178	49.416	0.000	0.000	0.000	0.000	0.000	0.000
166	B	135	THR	0	-0.118	0.018	47.273	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	135	THR	0	-0.023	0.086	48.306	0.000	0.000	0.000	0.000	0.000	0.000
168	B	136	PRO	0	0.113	-0.069	48.655	0.000	0.000	0.000	0.000	0.000	0.000
169	B	137	LYS	0	0.087	-0.006	49.872	0.004	0.004	0.000	0.000	0.000	0.000
170	B	137	LYS	1	0.881	1.078	51.354	0.092	0.092	0.000	0.000	0.000	0.000
171	B	138	ALA	0	0.129	-0.120	51.869	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	138	ALA	0	-0.122	0.138	53.410	0.000	0.000	0.000	0.000	0.000	0.000
173	B	139	GLN	0	0.010	-0.115	54.598	0.004	0.004	0.000	0.000	0.000	0.000
174	B	139	GLN	0	-0.073	0.091	55.788	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	140	GLY	0	0.013	-0.110	54.095	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	141	ASP	0	0.075	0.017	53.089	0.004	0.004	0.000	0.000	0.000	0.000
177	B	141	ASP	-1	-0.942	-0.847	51.313	-0.099	-0.099	0.000	0.000	0.000	0.000
178	B	142	TYR	0	0.123	-0.105	51.487	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	142	TYR	0	-0.130	0.076	51.617	0.000	0.000	0.000	0.000	0.000	0.000
180	B	143	LYS	0	0.020	-0.108	47.589	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	143	LYS	1	0.817	1.048	46.662	0.108	0.108	0.000	0.000	0.000	0.000
182	B	144	ASP	0	0.052	-0.138	45.597	0.004	0.004	0.000	0.000	0.000	0.000
183	B	144	ASP	-1	-0.916	-0.792	44.934	-0.128	-0.128	0.000	0.000	0.000	0.000
184	B	145	THR	0	-0.066	-0.114	41.832	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	145	THR	0	-0.056	0.051	40.277	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	146	LEU	0	0.094	-0.091	39.834	0.004	0.004	0.000	0.000	0.000	0.000
187	B	146	LEU	0	-0.075	0.099	39.096	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	147	LEU	0	0.137	-0.100	36.546	-0.007	-0.007	0.000	0.000	0.000	0.000
189	B	147	LEU	0	-0.085	0.123	34.864	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	148	VAL	0	0.000	-0.123	33.568	0.007	0.007	0.000	0.000	0.000	0.000
191	B	148	VAL	0	-0.065	0.101	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	149	THR	0	0.024	-0.116	30.817	-0.013	-0.013	0.000	0.000	0.000	0.000
193	B	149	THR	0	-0.028	0.091	29.894	0.001	0.001	0.000	0.000	0.000	0.000
194	B	150	VAL	0	0.069	-0.110	27.078	0.015	0.015	0.000	0.000	0.000	0.000
195	B	150	VAL	0	-0.091	0.127	25.286	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	151	ASN	0	0.068	-0.114	25.999	-0.019	-0.019	0.000	0.000	0.000	0.000
197	B	151	ASN	0	-0.141	0.068	26.767	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	152	PHE	0	0.025	-0.084	21.480	0.010	0.010	0.000	0.000	0.000	0.000
199	B	152	PHE	0	0.064	0.036	20.602	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:HIS)