FMO DATABASE

FMODB ID: 6Z3RZ

Calculation Name: 2C35-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C35

Chain ID: A

ChEMBL ID:

UniProt ID: O15514

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	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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1100429.335453
FMO2-HF: Nuclear repulsion	1047781.670815
FMO2-HF: Total energy	-52647.664638
FMO2-MP2: Total energy	-52800.204784

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:14:GLU)

Summations of interaction energy for fragment #1(A:14:GLU)

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.
1.119	2.924	-0.003	-0.951	-0.849	0.001

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : -0.011

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	15	GLU	-1	-1.010	-0.871	4.272	0.679	1.106	0.001	-0.140	-0.288	0.000
5	A	16	ASP	0	0.094	-0.144	3.635	0.634	2.012	-0.004	-0.811	-0.561	0.001
6	A	16	ASP	-1	-0.892	-0.754	5.318	0.260	0.260	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.134	-0.073	6.301	-0.279	-0.279	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.083	0.092	10.065	0.028	0.028	0.000	0.000	0.000	0.000
9	A	18	SER	0	-0.043	-0.105	9.606	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	18	SER	0	-0.060	0.039	9.584	0.005	0.005	0.000	0.000	0.000	0.000
11	A	19	GLN	0	0.058	-0.105	9.887	0.031	0.031	0.000	0.000	0.000	0.000
12	A	19	GLN	0	-0.133	0.052	8.541	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.015	-0.095	11.086	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.106	0.060	12.773	0.006	0.006	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.073	-0.121	6.902	0.091	0.091	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.081	0.118	5.241	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	22	PHE	0	0.089	-0.087	7.220	0.078	0.078	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.065	0.093	9.748	0.077	0.077	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.076	-0.059	7.005	-0.417	-0.417	0.000	0.000	0.000	0.000
20	A	24	LYS	0	0.157	0.034	7.881	0.281	0.281	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.704	0.976	10.315	0.867	0.867	0.000	0.000	0.000	0.000
22	A	25	GLU	0	-0.008	-0.154	10.804	0.102	0.102	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.937	-0.838	10.514	-0.799	-0.799	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.035	-0.098	12.012	0.096	0.096	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.112	0.079	11.600	0.047	0.047	0.000	0.000	0.000	0.000
26	A	27	GLU	0	0.110	-0.123	13.448	0.064	0.064	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.864	-0.765	11.720	-0.868	-0.868	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.010	-0.082	14.617	0.047	0.047	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.070	0.057	16.880	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.090	-0.090	16.908	0.035	0.035	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.062	0.117	16.677	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	GLU	0	0.052	-0.116	18.412	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.873	-0.775	22.439	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	31	THR	0	-0.036	-0.080	19.984	0.010	0.010	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.039	0.042	17.972	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	32	LEU	0	0.089	-0.102	20.607	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	32	LEU	0	-0.077	0.099	23.167	0.002	0.002	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.134	-0.106	22.497	0.016	0.016	0.000	0.000	0.000	0.000
39	A	33	LEU	0	-0.102	0.125	24.131	0.000	0.000	0.000	0.000	0.000	0.000
40	A	34	ASN	0	0.091	-0.103	24.795	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	34	ASN	0	-0.095	0.087	22.849	0.003	0.003	0.000	0.000	0.000	0.000
42	A	35	SER	0	0.066	-0.064	25.722	0.003	0.003	0.000	0.000	0.000	0.000
43	A	35	SER	0	-0.027	0.063	29.524	0.000	0.000	0.000	0.000	0.000	0.000
44	A	36	GLU	0	0.061	-0.096	27.924	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	36	GLU	-1	-0.839	-0.767	26.443	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	37	VAL	0	0.060	-0.108	25.866	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	37	VAL	0	-0.075	0.111	23.727	0.001	0.001	0.000	0.000	0.000	0.000
48	A	38	HIS	0	0.099	-0.081	27.171	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	38	HIS	0	-0.080	0.066	30.033	0.005	0.005	0.000	0.000	0.000	0.000
50	A	39	MET	0	0.117	-0.072	30.191	0.001	0.001	0.000	0.000	0.000	0.000
51	A	39	MET	0	-0.124	0.093	32.187	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	40	LEU	0	0.043	-0.116	29.755	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	40	LEU	0	-0.086	0.093	27.748	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	41	LEU	0	0.056	-0.113	30.009	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	41	LEU	0	-0.100	0.085	26.716	0.002	0.002	0.000	0.000	0.000	0.000
56	A	42	GLU	0	0.138	-0.091	30.930	0.001	0.001	0.000	0.000	0.000	0.000
57	A	42	GLU	-1	-0.930	-0.800	34.208	0.042	0.042	0.000	0.000	0.000	0.000
58	A	43	HIS	0	0.108	-0.068	34.435	0.000	0.000	0.000	0.000	0.000	0.000
59	A	43	HIS	0	-0.125	0.075	34.295	0.000	0.000	0.000	0.000	0.000	0.000
60	A	44	ARG	0	0.086	-0.107	32.630	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	44	ARG	1	0.677	0.955	31.300	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	45	LYS	0	0.111	-0.071	34.133	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	45	LYS	1	0.679	0.957	34.882	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	46	GLN	0	0.196	-0.031	35.979	0.001	0.001	0.000	0.000	0.000	0.000
65	A	46	GLN	0	-0.142	0.055	39.011	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	47	GLN	0	-0.033	-0.113	37.451	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	47	GLN	0	-0.074	0.054	35.368	0.000	0.000	0.000	0.000	0.000	0.000
68	A	48	ASN	0	0.092	-0.046	37.332	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	48	ASN	0	-0.168	-0.010	36.481	0.003	0.003	0.000	0.000	0.000	0.000
70	A	49	GLU	0	0.092	-0.096	38.619	0.000	0.000	0.000	0.000	0.000	0.000
71	A	49	GLU	-1	-0.936	-0.834	39.253	0.033	0.033	0.000	0.000	0.000	0.000
72	A	50	SER	0	-0.033	-0.057	41.318	0.001	0.001	0.000	0.000	0.000	0.000
73	A	50	SER	0	-0.068	0.020	42.262	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	51	ALA	0	0.118	-0.059	41.916	0.000	0.000	0.000	0.000	0.000	0.000
75	A	51	ALA	0	-0.135	0.080	41.978	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	52	GLU	0	0.058	-0.146	42.218	0.000	0.000	0.000	0.000	0.000	0.000
77	A	52	GLU	-1	-0.971	-0.857	45.180	0.011	0.011	0.000	0.000	0.000	0.000
78	A	53	ASP	0	0.034	-0.097	43.069	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	53	ASP	-1	-0.994	-0.856	43.328	0.008	0.008	0.000	0.000	0.000	0.000
80	A	54	GLU	0	0.045	-0.111	38.595	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	54	GLU	-1	-0.834	-0.734	35.705	0.014	0.014	0.000	0.000	0.000	0.000
82	A	55	GLN	0	0.039	-0.088	37.455	0.001	0.001	0.000	0.000	0.000	0.000
83	A	55	GLN	0	-0.137	0.052	34.904	0.000	0.000	0.000	0.000	0.000	0.000
84	A	56	GLU	0	0.204	-0.065	36.882	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	56	GLU	-1	-1.008	-0.849	35.599	0.049	0.049	0.000	0.000	0.000	0.000
86	A	57	LEU	0	0.042	-0.111	33.101	0.000	0.000	0.000	0.000	0.000	0.000
87	A	57	LEU	0	-0.084	0.107	32.052	0.001	0.001	0.000	0.000	0.000	0.000
88	A	58	SER	0	0.076	-0.063	29.040	0.004	0.004	0.000	0.000	0.000	0.000
89	A	58	SER	0	-0.058	0.047	27.576	0.003	0.003	0.000	0.000	0.000	0.000
90	A	59	GLU	0	0.137	-0.094	29.313	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	59	GLU	-1	-0.927	-0.803	28.336	0.134	0.134	0.000	0.000	0.000	0.000
92	A	60	VAL	0	0.022	-0.115	24.993	0.007	0.007	0.000	0.000	0.000	0.000
93	A	60	VAL	0	-0.036	0.106	23.072	0.000	0.000	0.000	0.000	0.000	0.000
94	A	61	PHE	0	0.113	-0.063	25.949	0.011	0.011	0.000	0.000	0.000	0.000
95	A	61	PHE	0	-0.055	0.117	28.624	0.000	0.000	0.000	0.000	0.000	0.000
96	A	62	MET	0	0.171	-0.086	28.034	0.001	0.001	0.000	0.000	0.000	0.000
97	A	62	MET	0	-0.089	0.129	30.967	0.001	0.001	0.000	0.000	0.000	0.000
98	A	63	LYS	0	0.026	-0.131	26.542	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	63	LYS	1	0.779	1.012	25.288	-0.151	-0.151	0.000	0.000	0.000	0.000
100	A	64	THR	0	0.025	-0.082	25.213	0.007	0.007	0.000	0.000	0.000	0.000
101	A	64	THR	0	-0.040	0.061	23.830	0.005	0.005	0.000	0.000	0.000	0.000
102	A	65	LEU	0	0.121	-0.088	25.977	0.001	0.001	0.000	0.000	0.000	0.000
103	A	65	LEU	0	-0.076	0.132	30.462	0.000	0.000	0.000	0.000	0.000	0.000
104	A	66	ASN	0	0.104	-0.054	29.485	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	66	ASN	0	-0.155	0.026	30.119	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	67	TYR	0	0.076	-0.107	25.736	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	67	TYR	0	-0.110	0.088	21.542	0.002	0.002	0.000	0.000	0.000	0.000
108	A	68	THR	0	0.045	-0.070	26.498	0.003	0.003	0.000	0.000	0.000	0.000
109	A	68	THR	0	-0.071	0.068	25.954	0.003	0.003	0.000	0.000	0.000	0.000
110	A	69	ALA	0	0.134	-0.113	27.185	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	69	ALA	0	-0.085	0.110	31.728	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	70	ARG	0	0.007	-0.105	29.947	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	70	ARG	1	0.844	1.053	28.722	-0.121	-0.121	0.000	0.000	0.000	0.000
114	A	71	PHE	0	0.018	-0.099	26.445	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	71	PHE	0	-0.100	0.083	25.700	0.005	0.005	0.000	0.000	0.000	0.000
116	A	72	SER	0	0.132	-0.070	27.721	0.000	0.000	0.000	0.000	0.000	0.000
117	A	72	SER	0	-0.047	0.093	29.977	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	73	ARG	0	0.042	-0.119	29.112	0.000	0.000	0.000	0.000	0.000	0.000
119	A	73	ARG	1	0.864	1.070	25.328	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	74	PHE	0	0.079	-0.075	30.730	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	74	PHE	0	-0.095	0.093	28.045	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	75	LYS	0	0.083	-0.109	32.925	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	75	LYS	1	0.805	1.034	32.566	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	76	ASN	0	0.152	-0.068	35.499	0.000	0.000	0.000	0.000	0.000	0.000
125	A	76	ASN	0	-0.106	0.074	37.826	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	77	ARG	0	0.160	-0.046	35.043	0.001	0.001	0.000	0.000	0.000	0.000
127	A	77	ARG	1	0.811	1.005	36.277	0.001	0.001	0.000	0.000	0.000	0.000
128	A	78	GLU	0	0.082	-0.101	35.353	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	78	GLU	-1	-0.935	-0.807	38.807	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	79	THR	0	0.051	-0.086	36.005	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	79	THR	0	-0.026	0.082	34.590	0.001	0.001	0.000	0.000	0.000	0.000
132	A	80	ILE	0	0.147	-0.035	31.873	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	80	ILE	0	-0.124	0.087	30.273	0.001	0.001	0.000	0.000	0.000	0.000
134	A	81	ALA	0	0.101	-0.093	31.644	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	81	ALA	0	-0.067	0.111	34.754	0.000	0.000	0.000	0.000	0.000	0.000
136	A	82	SER	0	-0.003	-0.080	33.156	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	82	SER	0	-0.074	0.040	34.922	0.001	0.001	0.000	0.000	0.000	0.000
138	A	83	VAL	0	0.092	-0.086	30.549	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	83	VAL	0	-0.073	0.105	28.444	0.001	0.001	0.000	0.000	0.000	0.000
140	A	84	ARG	0	0.124	-0.077	28.286	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	84	ARG	1	0.643	0.935	24.287	0.040	0.040	0.000	0.000	0.000	0.000
142	A	85	SER	0	0.027	-0.108	28.868	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	85	SER	0	-0.077	0.039	33.032	0.001	0.001	0.000	0.000	0.000	0.000
144	A	86	LEU	0	0.069	-0.099	31.549	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	86	LEU	0	-0.071	0.116	30.739	0.001	0.001	0.000	0.000	0.000	0.000
146	A	87	LEU	0	0.002	-0.119	27.064	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	87	LEU	0	-0.036	0.102	25.384	0.000	0.000	0.000	0.000	0.000	0.000
148	A	88	LEU	0	0.149	-0.074	26.518	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	88	LEU	0	-0.103	0.089	26.078	0.000	0.000	0.000	0.000	0.000	0.000
150	A	89	GLN	0	-0.014	-0.107	27.598	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	89	GLN	0	-0.154	0.060	31.418	0.002	0.002	0.000	0.000	0.000	0.000
152	A	90	LYS	0	0.081	-0.123	27.673	0.001	0.001	0.000	0.000	0.000	0.000
153	A	90	LYS	1	0.791	1.031	26.902	0.039	0.039	0.000	0.000	0.000	0.000
154	A	91	LYS	0	0.121	-0.051	24.715	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	91	LYS	1	0.837	1.056	22.996	0.116	0.116	0.000	0.000	0.000	0.000
156	A	92	LEU	0	0.039	-0.142	21.452	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	92	LEU	0	-0.035	0.126	21.937	0.003	0.003	0.000	0.000	0.000	0.000
158	A	93	HIS	0	0.164	-0.068	17.384	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	93	HIS	0	-0.044	0.124	14.027	0.061	0.061	0.000	0.000	0.000	0.000
160	A	94	LYS	0	0.061	-0.111	18.738	0.033	0.033	0.000	0.000	0.000	0.000
161	A	94	LYS	1	0.775	1.002	18.399	0.162	0.162	0.000	0.000	0.000	0.000
162	A	95	PHE	0	0.116	-0.073	15.661	0.033	0.033	0.000	0.000	0.000	0.000
163	A	95	PHE	0	-0.043	0.115	14.028	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	96	GLU	0	0.080	-0.115	17.160	0.042	0.042	0.000	0.000	0.000	0.000
165	A	96	GLU	-1	-0.765	-0.680	17.134	-0.105	-0.105	0.000	0.000	0.000	0.000
166	A	97	LEU	0	0.140	-0.063	18.994	0.025	0.025	0.000	0.000	0.000	0.000
167	A	97	LEU	0	-0.131	0.093	22.045	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	98	ALA	0	0.092	-0.094	20.804	0.010	0.010	0.000	0.000	0.000	0.000
169	A	98	ALA	0	-0.076	0.093	19.743	0.000	0.000	0.000	0.000	0.000	0.000
170	A	99	CYS	0	0.054	-0.124	18.678	0.016	0.016	0.000	0.000	0.000	0.000
171	A	99	CYS	0	-0.114	0.109	17.238	0.009	0.009	0.000	0.000	0.000	0.000
172	A	100	LEU	0	0.069	-0.111	19.959	0.022	0.022	0.000	0.000	0.000	0.000
173	A	100	LEU	0	-0.052	0.108	21.855	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	101	ALA	0	0.173	-0.056	23.051	0.009	0.009	0.000	0.000	0.000	0.000
175	A	101	ALA	0	-0.084	0.090	24.930	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	102	ASN	0	0.053	-0.091	22.768	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	102	ASN	0	-0.094	0.090	21.116	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	103	LEU	0	0.032	-0.135	22.393	0.008	0.008	0.000	0.000	0.000	0.000
179	A	103	LEU	0	-0.012	0.128	19.040	0.003	0.003	0.000	0.000	0.000	0.000
180	A	104	CYS	0	-0.036	-0.109	23.495	0.005	0.005	0.000	0.000	0.000	0.000
181	A	104	CYS	0	-0.204	0.054	27.105	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	105	PRO	0	0.119	-0.064	23.706	0.003	0.003	0.000	0.000	0.000	0.000
183	A	106	GLU	0	0.063	-0.021	26.348	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	106	GLU	-1	-0.899	-0.775	29.397	0.065	0.065	0.000	0.000	0.000	0.000
185	A	107	THR	0	0.022	-0.072	28.242	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	107	THR	0	-0.089	0.039	28.431	0.001	0.001	0.000	0.000	0.000	0.000
187	A	108	ALA	0	0.194	-0.086	26.837	0.008	0.008	0.000	0.000	0.000	0.000
188	A	108	ALA	0	-0.062	0.122	27.814	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	109	GLU	0	0.089	-0.114	25.220	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	109	GLU	-1	-1.017	-0.860	25.471	0.074	0.074	0.000	0.000	0.000	0.000
191	A	110	GLU	0	0.145	-0.113	23.742	0.008	0.008	0.000	0.000	0.000	0.000
192	A	110	GLU	-1	-0.944	-0.773	24.585	0.086	0.086	0.000	0.000	0.000	0.000
193	A	111	SER	0	0.049	-0.071	22.389	0.019	0.019	0.000	0.000	0.000	0.000
194	A	111	SER	0	-0.027	0.059	23.570	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	112	LYS	0	0.035	-0.114	20.762	0.005	0.005	0.000	0.000	0.000	0.000
196	A	112	LYS	1	0.729	0.985	21.744	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	113	ALA	0	0.096	-0.089	19.242	0.002	0.002	0.000	0.000	0.000	0.000
198	A	113	ALA	0	-0.102	0.086	20.877	0.001	0.001	0.000	0.000	0.000	0.000
199	A	114	LEU	0	0.000	-0.118	18.094	0.032	0.032	0.000	0.000	0.000	0.000
200	A	114	LEU	0	-0.102	0.077	19.449	0.003	0.003	0.000	0.000	0.000	0.000
201	A	115	ILE	0	0.010	-0.098	16.453	0.037	0.037	0.000	0.000	0.000	0.000
202	A	115	ILE	0	-0.113	0.072	16.793	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	116	PRO	0	0.089	-0.069	14.177	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	117	SER	0	0.069	0.023	15.513	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	117	SER	0	-0.079	0.047	14.449	0.005	0.005	0.000	0.000	0.000	0.000
206	A	118	LEU	0	0.006	-0.128	16.354	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	118	LEU	0	-0.051	0.104	19.379	0.000	0.000	0.000	0.000	0.000	0.000
208	A	119	GLU	0	0.097	-0.088	19.373	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	119	GLU	-1	-0.895	-0.788	19.724	0.021	0.021	0.000	0.000	0.000	0.000
210	A	120	GLY	0	-0.063	-0.131	21.133	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	121	ARG	0	0.027	-0.032	22.931	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	121	ARG	1	0.610	0.911	18.274	0.099	0.099	0.000	0.000	0.000	0.000
213	A	122	PHE	0	-0.032	-0.125	23.698	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	122	PHE	0	-0.048	0.068	24.221	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	123	GLU	0	0.171	-0.057	27.183	0.003	0.003	0.000	0.000	0.000	0.000
216	A	123	GLU	-1	-1.033	-0.859	31.186	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	124	ASP	0	0.105	-0.092	28.694	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	124	ASP	-1	-0.921	-0.816	27.372	0.020	0.020	0.000	0.000	0.000	0.000
219	A	125	GLU	0	0.105	-0.092	29.632	0.005	0.005	0.000	0.000	0.000	0.000
220	A	125	GLU	-1	-1.019	-0.880	33.877	0.008	0.008	0.000	0.000	0.000	0.000
221	A	126	GLU	0	0.080	-0.082	31.462	0.004	0.004	0.000	0.000	0.000	0.000
222	A	126	GLU	-1	-0.928	-0.822	30.032	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	127	LEU	0	0.095	-0.114	27.456	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	127	LEU	0	-0.123	0.104	24.541	0.000	0.000	0.000	0.000	0.000	0.000
225	A	128	GLN	0	0.120	-0.100	28.535	0.004	0.004	0.000	0.000	0.000	0.000
226	A	128	GLN	0	-0.111	0.080	31.168	0.003	0.003	0.000	0.000	0.000	0.000
227	A	129	GLN	0	0.126	-0.079	31.061	0.004	0.004	0.000	0.000	0.000	0.000
228	A	129	GLN	0	-0.154	0.061	33.419	0.001	0.001	0.000	0.000	0.000	0.000
229	A	130	ILE	0	0.051	-0.102	29.067	0.001	0.001	0.000	0.000	0.000	0.000
230	A	130	ILE	0	-0.108	0.074	27.201	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	131	LEU	0	0.049	-0.117	29.199	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	131	LEU	0	-0.093	0.127	25.905	0.000	0.000	0.000	0.000	0.000	0.000
233	A	132	ASP	0	0.143	-0.115	29.857	0.005	0.005	0.000	0.000	0.000	0.000
234	A	132	ASP	-1	-0.935	-0.794	33.973	0.024	0.024	0.000	0.000	0.000	0.000
235	A	133	ASP	0	0.093	-0.077	33.146	0.003	0.003	0.000	0.000	0.000	0.000
236	A	133	ASP	-1	-0.918	-0.808	32.965	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	134	ILE	0	0.090	-0.114	29.730	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	134	ILE	0	-0.094	0.086	26.883	0.000	0.000	0.000	0.000	0.000	0.000
239	A	135	GLN	0	0.037	-0.134	31.229	0.003	0.003	0.000	0.000	0.000	0.000
240	A	135	GLN	0	-0.109	0.089	30.346	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	136	THR	0	0.031	-0.090	33.345	0.003	0.003	0.000	0.000	0.000	0.000
242	A	136	THR	0	-0.093	0.039	36.350	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	137	LYS	0	-0.040	-0.126	34.086	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	137	LYS	1	0.770	1.019	33.225	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	138	ARG	0	0.134	-0.094	33.336	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	138	ARG	1	0.721	0.983	29.820	-0.058	-0.058	0.000	0.000	0.000	0.000
247	A	139	SER	0	-0.010	-0.073	34.096	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	139	SER	0	-0.074	0.044	35.391	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	140	PHE	0	0.074	-0.097	36.116	0.005	0.005	0.000	0.000	0.000	0.000
250	A	140	PHE	0	-0.051	0.120	35.150	0.001	0.001	0.000	0.000	0.000	0.000
251	A	141	GLN	0	-0.086	-0.123	37.284	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	141	GLN	0	0.007	-0.001	36.841	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)