FMO DATABASE

FMODB ID: GY941

Calculation Name: 3DUH-C-Xray540

Preferred Name: Interleukin-12 subunit beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DUH

Chain ID: C

ChEMBL ID: CHEMBL3580484

UniProt ID: P29460

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	OptHSide
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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1214790.822576
FMO2-HF: Nuclear repulsion	1159896.699472
FMO2-HF: Total energy	-54894.123104
FMO2-MP2: Total energy	-55053.591339

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(C:0:LEU)

Summations of interaction energy for fragment #1(C:0:LEU)

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.
-5.957	-3.578	-0.026	-1.296	-1.058	0.004

Interaction energy analysis for fragmet #1(C:0:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.127 / q_NPA : 0.003

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	C	1	ARG	1	0.884	1.046	3.775	-4.554	-4.045	0.007	-0.232	-0.284	0.001
5	C	2	ALA	0	0.130	-0.105	3.742	-1.652	0.218	-0.033	-1.064	-0.774	0.003
6	C	2	ALA	0	-0.060	0.121	6.775	-0.056	-0.056	0.000	0.000	0.000	0.000
7	C	3	VAL	0	0.010	-0.147	7.109	0.090	0.090	0.000	0.000	0.000	0.000
8	C	3	VAL	0	-0.064	0.126	7.410	0.062	0.062	0.000	0.000	0.000	0.000
9	C	4	PRO	0	0.015	-0.097	9.833	-0.056	-0.056	0.000	0.000	0.000	0.000
10	C	5	GLY	0	0.042	0.018	13.480	0.101	0.101	0.000	0.000	0.000	0.000
11	C	6	GLY	0	-0.002	0.009	14.811	0.035	0.035	0.000	0.000	0.000	0.000
12	C	7	SER	0	0.070	0.023	18.429	-0.048	-0.048	0.000	0.000	0.000	0.000
13	C	7	SER	0	-0.034	0.074	22.744	-0.006	-0.006	0.000	0.000	0.000	0.000
14	C	8	SER	0	0.045	-0.099	20.985	0.023	0.023	0.000	0.000	0.000	0.000
15	C	8	SER	0	-0.048	0.081	20.589	-0.014	-0.014	0.000	0.000	0.000	0.000
16	C	9	PRO	0	-0.016	-0.073	21.675	0.011	0.011	0.000	0.000	0.000	0.000
17	C	10	ALA	0	0.165	0.034	24.900	-0.026	-0.026	0.000	0.000	0.000	0.000
18	C	10	ALA	0	-0.064	0.116	28.342	0.002	0.002	0.000	0.000	0.000	0.000
19	C	11	TRP	0	0.038	-0.139	26.530	0.014	0.014	0.000	0.000	0.000	0.000
20	C	11	TRP	0	-0.048	0.138	23.011	0.005	0.005	0.000	0.000	0.000	0.000
21	C	12	THR	0	0.136	-0.037	28.068	0.011	0.011	0.000	0.000	0.000	0.000
22	C	12	THR	0	-0.025	0.064	28.404	0.001	0.001	0.000	0.000	0.000	0.000
23	C	13	GLN	0	0.061	-0.085	30.553	0.005	0.005	0.000	0.000	0.000	0.000
24	C	13	GLN	0	-0.012	0.105	31.286	0.008	0.008	0.000	0.000	0.000	0.000
25	C	14	CYS	0	0.146	-0.117	31.374	0.008	0.008	0.000	0.000	0.000	0.000
26	C	14	CYS	0	-0.117	0.120	30.417	0.003	0.003	0.000	0.000	0.000	0.000
27	C	15	GLN	0	0.112	-0.062	32.031	0.012	0.012	0.000	0.000	0.000	0.000
28	C	15	GLN	0	-0.059	0.105	31.825	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	16	GLN	0	0.002	-0.136	33.579	0.006	0.006	0.000	0.000	0.000	0.000
30	C	16	GLN	0	-0.080	0.099	35.038	0.000	0.000	0.000	0.000	0.000	0.000
31	C	17	LEU	0	0.066	-0.113	35.914	0.004	0.004	0.000	0.000	0.000	0.000
32	C	17	LEU	0	-0.071	0.120	36.092	0.000	0.000	0.000	0.000	0.000	0.000
33	C	18	SER	0	0.047	-0.111	36.298	0.007	0.007	0.000	0.000	0.000	0.000
34	C	18	SER	0	-0.047	0.072	35.068	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	19	GLN	0	0.150	-0.057	37.602	0.007	0.007	0.000	0.000	0.000	0.000
36	C	19	GLN	0	-0.089	0.098	38.115	0.003	0.003	0.000	0.000	0.000	0.000
37	C	20	LYS	0	0.092	-0.094	39.577	0.003	0.003	0.000	0.000	0.000	0.000
38	C	20	LYS	1	0.796	1.034	41.006	0.048	0.048	0.000	0.000	0.000	0.000
39	C	21	LEU	0	0.059	-0.127	40.845	0.003	0.003	0.000	0.000	0.000	0.000
40	C	21	LEU	0	-0.098	0.099	39.151	0.000	0.000	0.000	0.000	0.000	0.000
41	C	22	CYS	0	0.093	-0.122	41.795	0.006	0.006	0.000	0.000	0.000	0.000
42	C	22	CYS	0	-0.145	0.099	40.414	0.000	0.000	0.000	0.000	0.000	0.000
43	C	23	THR	0	0.004	-0.077	43.372	0.003	0.003	0.000	0.000	0.000	0.000
44	C	23	THR	0	-0.061	0.058	43.904	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	24	LEU	0	0.101	-0.074	45.511	0.002	0.002	0.000	0.000	0.000	0.000
46	C	24	LEU	0	-0.107	0.073	44.500	0.000	0.000	0.000	0.000	0.000	0.000
47	C	25	ALA	0	0.108	-0.088	46.006	0.002	0.002	0.000	0.000	0.000	0.000
48	C	25	ALA	0	-0.074	0.097	45.518	0.000	0.000	0.000	0.000	0.000	0.000
49	C	26	TRP	0	0.010	-0.113	47.458	0.003	0.003	0.000	0.000	0.000	0.000
50	C	26	TRP	0	-0.091	0.076	45.961	0.001	0.001	0.000	0.000	0.000	0.000
51	C	27	SER	0	0.100	-0.052	49.595	0.000	0.000	0.000	0.000	0.000	0.000
52	C	27	SER	0	-0.037	0.062	50.441	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	28	ALA	0	-0.023	-0.108	51.296	0.000	0.000	0.000	0.000	0.000	0.000
54	C	28	ALA	0	-0.071	0.104	51.797	0.000	0.000	0.000	0.000	0.000	0.000
55	C	29	HIS	0	-0.096	-0.131	52.322	0.000	0.000	0.000	0.000	0.000	0.000
56	C	29	HIS	0	0.039	0.014	55.499	0.000	0.000	0.000	0.000	0.000	0.000
57	C	47	ASN	0	0.158	0.048	49.846	0.000	0.000	0.000	0.000	0.000	0.000
58	C	47	ASN	0	-0.171	0.019	49.078	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	48	ASP	0	-0.057	-0.161	45.922	0.001	0.001	0.000	0.000	0.000	0.000
60	C	48	ASP	-1	-0.886	-0.816	45.202	0.022	0.022	0.000	0.000	0.000	0.000
61	C	49	VAL	0	0.066	-0.099	43.961	0.002	0.002	0.000	0.000	0.000	0.000
62	C	49	VAL	0	-0.137	0.083	43.817	0.000	0.000	0.000	0.000	0.000	0.000
63	C	50	PRO	0	0.003	-0.079	38.985	0.001	0.001	0.000	0.000	0.000	0.000
64	C	51	HIS	0	0.070	-0.013	39.731	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	51	HIS	0	-0.079	0.101	40.641	-0.003	-0.003	0.000	0.000	0.000	0.000
66	C	52	ILE	0	0.098	-0.087	35.859	0.007	0.007	0.000	0.000	0.000	0.000
67	C	52	ILE	0	-0.079	0.103	34.021	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	53	GLN	0	0.101	-0.118	35.977	-0.006	-0.006	0.000	0.000	0.000	0.000
69	C	53	GLN	0	-0.148	0.068	36.049	0.000	0.000	0.000	0.000	0.000	0.000
70	C	54	CYS	0	0.138	-0.106	34.512	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	54	CYS	0	-0.114	0.119	33.492	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	55	GLY	0	-0.044	-0.120	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	56	ASP	0	0.030	0.010	30.510	0.009	0.009	0.000	0.000	0.000	0.000
74	C	56	ASP	-1	-0.895	-0.796	32.169	0.023	0.023	0.000	0.000	0.000	0.000
75	C	57	GLY	0	0.110	-0.079	27.686	0.001	0.001	0.000	0.000	0.000	0.000
76	C	58	CYS	0	0.010	-0.018	27.625	-0.008	-0.008	0.000	0.000	0.000	0.000
77	C	58	CYS	0	-0.224	0.199	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
78	C	59	ASP	0	0.046	-0.078	30.213	-0.010	-0.010	0.000	0.000	0.000	0.000
79	C	59	ASP	-1	-0.881	-0.829	29.095	-0.022	-0.022	0.000	0.000	0.000	0.000
80	C	60	PRO	0	0.033	-0.119	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	61	GLN	0	0.002	-0.024	25.606	-0.016	-0.016	0.000	0.000	0.000	0.000
82	C	61	GLN	0	-0.040	0.100	25.855	0.002	0.002	0.000	0.000	0.000	0.000
83	C	62	GLY	0	0.049	-0.080	24.301	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	63	LEU	0	0.078	0.008	24.419	0.014	0.014	0.000	0.000	0.000	0.000
85	C	63	LEU	0	-0.117	0.085	25.372	-0.003	-0.003	0.000	0.000	0.000	0.000
86	C	64	ARG	0	0.042	-0.091	21.333	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	64	ARG	1	0.846	1.038	18.323	0.214	0.214	0.000	0.000	0.000	0.000
88	C	65	ASP	0	0.110	-0.084	19.356	-0.020	-0.020	0.000	0.000	0.000	0.000
89	C	65	ASP	-1	-1.046	-0.858	20.528	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	66	ASN	0	0.139	-0.088	19.073	0.010	0.010	0.000	0.000	0.000	0.000
91	C	66	ASN	0	-0.129	0.061	20.429	-0.015	-0.015	0.000	0.000	0.000	0.000
92	C	67	SER	0	0.063	-0.040	21.388	0.012	0.012	0.000	0.000	0.000	0.000
93	C	67	SER	0	-0.013	0.086	22.115	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	68	GLN	0	0.064	-0.127	22.822	-0.010	-0.010	0.000	0.000	0.000	0.000
95	C	68	GLN	0	-0.032	0.114	21.616	0.021	0.021	0.000	0.000	0.000	0.000
96	C	69	PHE	0	0.020	-0.080	24.361	0.000	0.000	0.000	0.000	0.000	0.000
97	C	69	PHE	0	-0.031	0.100	23.013	0.002	0.002	0.000	0.000	0.000	0.000
98	C	70	CYS	0	0.211	-0.067	26.709	0.004	0.004	0.000	0.000	0.000	0.000
99	C	71	LEU	0	0.091	-0.125	27.478	0.001	0.001	0.000	0.000	0.000	0.000
100	C	71	LEU	0	-0.114	0.112	25.860	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	72	GLN	0	0.154	-0.079	28.353	-0.007	-0.007	0.000	0.000	0.000	0.000
102	C	72	GLN	0	-0.094	0.109	28.051	0.007	0.007	0.000	0.000	0.000	0.000
103	C	73	ARG	0	0.050	-0.123	29.847	0.002	0.002	0.000	0.000	0.000	0.000
104	C	73	ARG	1	0.741	1.013	31.889	-0.023	-0.023	0.000	0.000	0.000	0.000
105	C	74	ILE	0	0.065	-0.112	31.993	0.003	0.003	0.000	0.000	0.000	0.000
106	C	74	ILE	0	-0.093	0.078	31.222	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	75	HIS	0	0.084	-0.095	32.468	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	75	HIS	0	-0.106	0.072	32.169	0.003	0.003	0.000	0.000	0.000	0.000
109	C	76	GLN	0	0.113	-0.087	33.977	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	76	GLN	0	-0.093	0.108	34.672	0.000	0.000	0.000	0.000	0.000	0.000
111	C	77	GLY	0	0.025	-0.111	36.126	0.001	0.001	0.000	0.000	0.000	0.000
112	C	78	LEU	0	0.036	-0.026	37.262	0.000	0.000	0.000	0.000	0.000	0.000
113	C	78	LEU	0	-0.092	0.102	35.223	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	79	ILE	0	0.083	-0.093	38.258	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	79	ILE	0	-0.063	0.119	37.046	0.000	0.000	0.000	0.000	0.000	0.000
116	C	80	PHE	0	0.094	-0.081	39.942	0.001	0.001	0.000	0.000	0.000	0.000
117	C	80	PHE	0	-0.068	0.094	41.278	0.000	0.000	0.000	0.000	0.000	0.000
118	C	81	TYR	0	0.023	-0.113	41.966	0.001	0.001	0.000	0.000	0.000	0.000
119	C	81	TYR	0	-0.049	0.100	41.478	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	82	GLU	0	0.099	-0.121	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	82	GLU	-1	-0.915	-0.805	41.745	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	83	LYS	0	0.152	-0.076	44.052	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	83	LYS	1	0.862	1.093	44.385	-0.013	-0.013	0.000	0.000	0.000	0.000
124	C	84	LEU	0	0.028	-0.127	45.973	0.001	0.001	0.000	0.000	0.000	0.000
125	C	84	LEU	0	-0.071	0.110	46.628	0.000	0.000	0.000	0.000	0.000	0.000
126	C	85	LEU	0	0.006	-0.106	47.479	0.001	0.001	0.000	0.000	0.000	0.000
127	C	85	LEU	0	-0.085	0.100	46.780	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	86	GLY	0	0.038	-0.089	48.284	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	87	SER	0	-0.009	0.022	49.827	0.001	0.001	0.000	0.000	0.000	0.000
130	C	87	SER	0	-0.065	0.021	50.486	0.001	0.001	0.000	0.000	0.000	0.000
131	C	88	ASP	0	0.146	-0.055	51.996	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	88	ASP	-1	-0.888	-0.795	55.872	0.003	0.003	0.000	0.000	0.000	0.000
133	C	89	ILE	0	0.054	-0.116	54.659	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	89	ILE	0	-0.102	0.104	52.396	0.000	0.000	0.000	0.000	0.000	0.000
135	C	90	PHE	0	0.026	-0.111	53.530	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	90	PHE	0	-0.053	0.099	51.357	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	91	THR	0	-0.031	-0.117	54.965	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	91	THR	0	-0.024	0.108	54.107	0.001	0.001	0.000	0.000	0.000	0.000
139	C	92	GLY	0	0.097	-0.061	56.851	0.001	0.001	0.000	0.000	0.000	0.000
140	C	93	GLU	0	0.086	-0.023	60.133	0.000	0.000	0.000	0.000	0.000	0.000
141	C	93	GLU	-1	-0.833	-0.811	60.976	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	94	PRO	0	-0.165	-0.184	60.900	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	95	SER	0	0.170	0.155	59.762	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	95	SER	0	0.018	0.058	60.738	0.000	0.000	0.000	0.000	0.000	0.000
145	C	96	LEU	0	0.061	-0.122	60.505	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	96	LEU	0	-0.079	0.116	62.704	0.000	0.000	0.000	0.000	0.000	0.000
147	C	97	LEU	0	-0.027	-0.106	62.634	0.001	0.001	0.000	0.000	0.000	0.000
148	C	97	LEU	0	-0.050	0.101	65.440	0.000	0.000	0.000	0.000	0.000	0.000
149	C	98	PRO	0	-0.017	-0.115	60.235	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	99	ASP	0	0.136	0.026	58.303	0.001	0.001	0.000	0.000	0.000	0.000
151	C	99	ASP	-1	-0.946	-0.814	56.315	-0.027	-0.027	0.000	0.000	0.000	0.000
152	C	100	SER	0	0.027	-0.145	55.498	0.001	0.001	0.000	0.000	0.000	0.000
153	C	100	SER	0	-0.063	0.074	54.892	0.000	0.000	0.000	0.000	0.000	0.000
154	C	101	PRO	0	-0.007	-0.059	50.424	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	102	VAL	0	0.054	-0.016	49.801	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	102	VAL	0	-0.035	0.115	50.906	0.000	0.000	0.000	0.000	0.000	0.000
157	C	103	GLY	0	0.052	-0.080	49.461	0.001	0.001	0.000	0.000	0.000	0.000
158	C	104	GLN	0	0.168	0.026	47.775	0.001	0.001	0.000	0.000	0.000	0.000
159	C	104	GLN	0	-0.063	0.117	45.847	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	105	LEU	0	0.047	-0.136	45.691	-0.004	-0.004	0.000	0.000	0.000	0.000
161	C	105	LEU	0	-0.071	0.100	45.379	0.000	0.000	0.000	0.000	0.000	0.000
162	C	106	HIS	0	0.103	-0.045	44.469	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	106	HIS	0	-0.127	0.064	45.765	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	107	ALA	0	0.120	-0.089	43.975	0.002	0.002	0.000	0.000	0.000	0.000
165	C	107	ALA	0	-0.070	0.112	45.012	0.000	0.000	0.000	0.000	0.000	0.000
166	C	108	SER	0	-0.030	-0.091	41.583	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	108	SER	0	-0.043	0.044	41.721	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	109	LEU	0	0.063	-0.094	40.003	-0.005	-0.005	0.000	0.000	0.000	0.000
169	C	109	LEU	0	-0.070	0.092	40.870	0.000	0.000	0.000	0.000	0.000	0.000
170	C	110	LEU	0	0.094	-0.119	39.032	0.000	0.000	0.000	0.000	0.000	0.000
171	C	110	LEU	0	-0.077	0.137	40.289	0.000	0.000	0.000	0.000	0.000	0.000
172	C	111	GLY	0	0.019	-0.086	38.132	0.000	0.000	0.000	0.000	0.000	0.000
173	C	112	LEU	0	0.091	0.007	35.431	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	112	LEU	0	-0.100	0.091	33.504	0.000	0.000	0.000	0.000	0.000	0.000
175	C	113	SER	0	0.010	-0.081	34.091	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	113	SER	0	-0.017	0.059	36.254	0.003	0.003	0.000	0.000	0.000	0.000
177	C	114	GLN	0	0.092	-0.106	33.729	0.005	0.005	0.000	0.000	0.000	0.000
178	C	114	GLN	0	-0.074	0.095	35.402	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	115	LEU	0	0.023	-0.097	31.775	0.003	0.003	0.000	0.000	0.000	0.000
180	C	115	LEU	0	-0.081	0.075	31.435	-0.003	-0.003	0.000	0.000	0.000	0.000
181	C	116	LEU	0	0.036	-0.100	29.522	-0.009	-0.009	0.000	0.000	0.000	0.000
182	C	116	LEU	0	-0.118	0.070	29.598	0.000	0.000	0.000	0.000	0.000	0.000
183	C	117	GLN	0	0.069	-0.100	28.811	0.005	0.005	0.000	0.000	0.000	0.000
184	C	117	GLN	0	-0.090	0.121	31.726	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	118	PRO	0	0.000	-0.079	25.103	-0.007	-0.007	0.000	0.000	0.000	0.000
186	C	119	GLU	0	0.173	-0.043	26.386	0.012	0.012	0.000	0.000	0.000	0.000
187	C	119	GLU	-1	-1.037	-0.816	25.811	-0.015	-0.015	0.000	0.000	0.000	0.000
188	C	120	GLY	0	-0.050	-0.118	25.647	0.008	0.008	0.000	0.000	0.000	0.000
189	C	121	HIS	0	-0.032	-0.022	27.403	0.015	0.015	0.000	0.000	0.000	0.000
190	C	121	HIS	0	-0.153	0.060	23.023	0.008	0.008	0.000	0.000	0.000	0.000
191	C	122	HIS	0	0.098	-0.066	28.138	0.004	0.004	0.000	0.000	0.000	0.000
192	C	122	HIS	0	-0.088	0.080	30.389	-0.006	-0.006	0.000	0.000	0.000	0.000
193	C	123	TRP	0	0.168	-0.080	31.487	0.007	0.007	0.000	0.000	0.000	0.000
194	C	123	TRP	0	-0.072	0.088	26.209	-0.005	-0.005	0.000	0.000	0.000	0.000
195	C	124	GLU	0	0.043	-0.124	32.401	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	124	GLU	-1	-0.913	-0.835	34.459	0.014	0.014	0.000	0.000	0.000	0.000
197	C	125	THR	0	-0.151	-0.149	35.942	0.006	0.006	0.000	0.000	0.000	0.000
198	C	125	THR	0	0.060	0.041	36.624	0.001	0.001	0.000	0.000	0.000	0.000
199	C	137	TRP	0	0.178	0.086	63.112	0.000	0.000	0.000	0.000	0.000	0.000
200	C	137	TRP	0	-0.109	0.046	60.650	0.000	0.000	0.000	0.000	0.000	0.000
201	C	138	GLN	0	0.017	-0.181	61.360	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	138	GLN	0	-0.069	0.099	60.515	0.000	0.000	0.000	0.000	0.000	0.000
203	C	139	ARG	0	0.036	-0.082	58.486	0.000	0.000	0.000	0.000	0.000	0.000
204	C	139	ARG	1	0.723	0.991	58.175	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	140	LEU	0	0.110	-0.113	57.811	0.000	0.000	0.000	0.000	0.000	0.000
206	C	140	LEU	0	-0.045	0.132	60.121	0.000	0.000	0.000	0.000	0.000	0.000
207	C	141	LEU	0	0.086	-0.099	58.659	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	141	LEU	0	-0.090	0.092	58.400	0.000	0.000	0.000	0.000	0.000	0.000
209	C	142	LEU	0	0.023	-0.135	55.336	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	142	LEU	0	-0.026	0.120	54.696	0.000	0.000	0.000	0.000	0.000	0.000
211	C	143	ARG	0	0.129	-0.085	53.696	0.000	0.000	0.000	0.000	0.000	0.000
212	C	143	ARG	1	0.791	1.014	54.979	0.008	0.008	0.000	0.000	0.000	0.000
213	C	144	PHE	0	0.107	-0.064	53.362	-0.002	-0.002	0.000	0.000	0.000	0.000
214	C	144	PHE	0	-0.091	0.089	55.394	0.000	0.000	0.000	0.000	0.000	0.000
215	C	145	LYS	0	-0.069	-0.165	52.936	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	145	LYS	1	0.912	1.069	52.680	0.004	0.004	0.000	0.000	0.000	0.000
217	C	146	ILE	0	0.075	-0.067	49.544	0.000	0.000	0.000	0.000	0.000	0.000
218	C	146	ILE	0	-0.068	0.109	48.360	0.000	0.000	0.000	0.000	0.000	0.000
219	C	147	LEU	0	0.075	-0.105	48.365	0.000	0.000	0.000	0.000	0.000	0.000
220	C	147	LEU	0	-0.049	0.116	49.204	0.000	0.000	0.000	0.000	0.000	0.000
221	C	148	ARG	0	0.189	-0.056	48.415	-0.003	-0.003	0.000	0.000	0.000	0.000
222	C	148	ARG	1	0.802	1.034	50.447	0.010	0.010	0.000	0.000	0.000	0.000
223	C	149	SER	0	0.030	-0.076	46.864	-0.003	-0.003	0.000	0.000	0.000	0.000
224	C	149	SER	0	-0.039	0.071	45.495	0.001	0.001	0.000	0.000	0.000	0.000
225	C	150	LEU	0	0.051	-0.095	44.283	0.000	0.000	0.000	0.000	0.000	0.000
226	C	150	LEU	0	-0.090	0.102	42.977	0.000	0.000	0.000	0.000	0.000	0.000
227	C	151	GLN	0	0.090	-0.105	43.462	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	151	GLN	0	-0.107	0.086	46.565	0.002	0.002	0.000	0.000	0.000	0.000
229	C	152	ALA	0	0.118	-0.079	43.424	-0.005	-0.005	0.000	0.000	0.000	0.000
230	C	152	ALA	0	-0.089	0.097	43.639	0.001	0.001	0.000	0.000	0.000	0.000
231	C	153	PHE	0	0.059	-0.112	40.104	-0.003	-0.003	0.000	0.000	0.000	0.000
232	C	153	PHE	0	-0.083	0.103	36.901	0.000	0.000	0.000	0.000	0.000	0.000
233	C	154	VAL	0	0.099	-0.111	38.738	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	154	VAL	0	-0.091	0.121	39.950	0.000	0.000	0.000	0.000	0.000	0.000
235	C	155	ALA	0	0.168	-0.063	38.784	-0.006	-0.006	0.000	0.000	0.000	0.000
236	C	155	ALA	0	-0.127	0.091	41.118	0.000	0.000	0.000	0.000	0.000	0.000
237	C	156	VAL	0	-0.016	-0.142	36.968	-0.008	-0.008	0.000	0.000	0.000	0.000
238	C	156	VAL	0	-0.043	0.111	35.074	0.001	0.001	0.000	0.000	0.000	0.000
239	C	157	ALA	0	0.160	-0.072	34.395	-0.006	-0.006	0.000	0.000	0.000	0.000
240	C	157	ALA	0	-0.087	0.105	35.418	0.001	0.001	0.000	0.000	0.000	0.000
241	C	158	ALA	0	0.058	-0.107	33.945	-0.006	-0.006	0.000	0.000	0.000	0.000
242	C	158	ALA	0	-0.060	0.104	37.618	0.000	0.000	0.000	0.000	0.000	0.000
243	C	159	ARG	0	0.002	-0.113	34.606	-0.010	-0.010	0.000	0.000	0.000	0.000
244	C	159	ARG	1	0.856	1.046	34.490	0.048	0.048	0.000	0.000	0.000	0.000
245	C	160	VAL	0	0.093	-0.070	30.748	-0.012	-0.012	0.000	0.000	0.000	0.000
246	C	160	VAL	0	-0.080	0.100	29.211	0.002	0.002	0.000	0.000	0.000	0.000
247	C	161	PHE	0	0.104	-0.092	29.806	-0.012	-0.012	0.000	0.000	0.000	0.000
248	C	161	PHE	0	-0.114	0.093	29.616	0.001	0.001	0.000	0.000	0.000	0.000
249	C	162	ALA	0	0.149	-0.075	30.264	-0.014	-0.014	0.000	0.000	0.000	0.000
250	C	162	ALA	0	-0.094	0.091	33.433	0.001	0.001	0.000	0.000	0.000	0.000
251	C	163	HIS	0	0.039	-0.101	29.588	-0.015	-0.015	0.000	0.000	0.000	0.000
252	C	163	HIS	0	-0.051	0.094	26.354	0.006	0.006	0.000	0.000	0.000	0.000
253	C	164	GLY	0	0.016	-0.104	25.930	-0.016	-0.016	0.000	0.000	0.000	0.000
254	C	165	ALA	0	0.100	0.005	25.518	-0.024	-0.024	0.000	0.000	0.000	0.000
255	C	165	ALA	0	-0.038	0.109	29.167	0.002	0.002	0.000	0.000	0.000	0.000
256	C	166	ALA	0	0.004	-0.119	27.007	-0.020	-0.020	0.000	0.000	0.000	0.000
257	C	166	ALA	0	-0.093	0.096	28.979	0.003	0.003	0.000	0.000	0.000	0.000
258	C	167	THR	0	-0.032	-0.104	24.764	-0.018	-0.018	0.000	0.000	0.000	0.000
259	C	167	THR	0	-0.087	0.037	24.565	0.002	0.002	0.000	0.000	0.000	0.000
260	C	168	LEU	0	0.057	-0.095	21.418	-0.027	-0.027	0.000	0.000	0.000	0.000
261	C	168	LEU	0	-0.064	0.111	21.022	0.003	0.003	0.000	0.000	0.000	0.000
262	C	169	SER	0	-0.138	-0.175	20.636	-0.038	-0.038	0.000	0.000	0.000	0.000
263	C	169	SER	0	0.042	0.050	23.279	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:LEU)