FMO DATABASE

FMODB ID: 8NRMY

Calculation Name: 2PTU-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PTU

Chain ID: A

ChEMBL ID:

UniProt ID: Q07763

Base Structure: X-ray

Registration Date: 2025-07-09

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-810640.605974
FMO2-HF: Nuclear repulsion	769498.593761
FMO2-HF: Total energy	-41142.012213
FMO2-MP2: Total energy	-41263.703153

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-2.492	0.102	5.324	-3.662	-4.257	-0.031

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.093 / q_NPA : 0.009

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	6	SER	0	-0.027	0.088	4.051	-0.526	-0.248	0.001	-0.116	-0.163	0.000
5	A	7	SER	0	0.025	-0.064	3.848	0.864	2.518	-0.020	-0.953	-0.681	0.001
6	A	7	SER	0	-0.043	0.068	6.832	0.150	0.150	0.000	0.000	0.000	0.000
7	A	8	GLU	0	0.026	-0.127	7.068	-0.331	-0.331	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.980	-0.834	9.214	-0.391	-0.391	0.000	0.000	0.000	0.000
9	A	9	GLU	0	0.071	-0.093	10.334	0.094	0.094	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.985	-0.845	13.375	0.609	0.609	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.047	-0.120	13.829	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.052	0.126	13.681	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.091	-0.114	16.252	0.055	0.055	0.000	0.000	0.000	0.000
14	A	11	VAL	0	-0.096	0.112	18.996	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.021	-0.107	19.878	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.110	0.020	22.696	0.026	0.026	0.000	0.000	0.000	0.000
17	A	13	VAL	0	-0.110	0.083	26.283	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	14	SER	0	0.088	-0.074	26.248	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	14	SER	0	-0.083	0.061	28.094	0.000	0.000	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.063	-0.123	27.727	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	16	LYS	0	0.018	-0.035	27.222	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	16	LYS	1	0.884	1.076	27.045	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	17	PRO	0	-0.019	-0.081	24.177	0.013	0.013	0.000	0.000	0.000	0.000
24	A	18	VAL	0	0.058	-0.013	20.842	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	18	VAL	0	-0.051	0.124	18.844	0.004	0.004	0.000	0.000	0.000	0.000
26	A	19	GLN	0	0.075	-0.099	18.281	0.008	0.008	0.000	0.000	0.000	0.000
27	A	19	GLN	0	-0.104	0.086	17.192	0.013	0.013	0.000	0.000	0.000	0.000
28	A	20	LEU	0	0.038	-0.120	13.851	0.014	0.014	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.088	0.103	12.783	0.015	0.015	0.000	0.000	0.000	0.000
30	A	21	ARG	0	0.182	-0.076	13.958	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	21	ARG	1	0.745	1.014	14.275	0.668	0.668	0.000	0.000	0.000	0.000
32	A	22	PRO	0	0.046	-0.061	9.382	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	23	SER	0	0.007	-0.003	9.752	0.152	0.152	0.000	0.000	0.000	0.000
34	A	23	SER	0	0.008	0.098	10.955	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	24	ASN	0	0.017	-0.064	8.879	-0.333	-0.333	0.000	0.000	0.000	0.000
36	A	24	ASN	0	-0.125	0.055	9.046	0.131	0.131	0.000	0.000	0.000	0.000
37	A	25	ILE	0	0.091	-0.110	8.122	-0.680	-0.680	0.000	0.000	0.000	0.000
38	A	25	ILE	0	-0.029	0.117	7.447	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	26	GLN	0	0.121	-0.100	9.545	0.302	0.302	0.000	0.000	0.000	0.000
40	A	26	GLN	0	-0.116	0.073	10.913	-0.170	-0.170	0.000	0.000	0.000	0.000
41	A	27	THR	0	-0.030	-0.102	11.798	-0.101	-0.101	0.000	0.000	0.000	0.000
42	A	27	THR	0	-0.025	0.092	13.648	0.005	0.005	0.000	0.000	0.000	0.000
43	A	28	LYS	0	0.098	-0.083	14.616	0.102	0.102	0.000	0.000	0.000	0.000
44	A	28	LYS	1	0.859	1.056	17.389	0.540	0.540	0.000	0.000	0.000	0.000
45	A	29	ASP	0	0.105	-0.064	16.299	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	29	ASP	-1	-0.993	-0.866	17.739	-0.523	-0.523	0.000	0.000	0.000	0.000
47	A	30	VAL	0	-0.001	-0.125	13.887	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	30	VAL	0	-0.055	0.082	12.446	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	31	SER	0	0.084	-0.041	14.419	0.077	0.077	0.000	0.000	0.000	0.000
50	A	31	SER	0	-0.033	0.066	14.797	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	32	VAL	0	0.051	-0.133	12.512	-0.171	-0.171	0.000	0.000	0.000	0.000
52	A	32	VAL	0	-0.066	0.121	12.157	0.001	0.001	0.000	0.000	0.000	0.000
53	A	33	GLN	0	0.056	-0.088	11.807	0.095	0.095	0.000	0.000	0.000	0.000
54	A	33	GLN	0	-0.040	0.094	11.852	0.041	0.041	0.000	0.000	0.000	0.000
55	A	34	TRP	0	0.121	-0.079	11.161	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	34	TRP	0	-0.150	0.109	11.270	0.034	0.034	0.000	0.000	0.000	0.000
57	A	35	LYS	0	0.059	-0.096	11.927	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	35	LYS	1	0.726	0.963	11.643	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	36	LYS	0	0.142	-0.088	12.498	0.075	0.075	0.000	0.000	0.000	0.000
60	A	36	LYS	1	0.760	1.052	15.452	-0.346	-0.346	0.000	0.000	0.000	0.000
61	A	37	THR	0	-0.020	-0.078	13.789	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	37	THR	0	-0.086	0.035	12.193	0.006	0.006	0.000	0.000	0.000	0.000
63	A	38	GLU	0	0.136	-0.122	14.856	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	38	GLU	-1	-0.921	-0.772	19.184	0.288	0.288	0.000	0.000	0.000	0.000
65	A	39	GLN	0	0.032	-0.117	18.530	0.027	0.027	0.000	0.000	0.000	0.000
66	A	39	GLN	0	-0.069	0.092	18.112	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	40	GLY	0	-0.032	-0.109	19.489	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	41	SER	0	-0.021	-0.003	21.053	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	41	SER	0	-0.033	0.044	20.445	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	42	HIS	0	0.094	-0.057	18.353	0.060	0.060	0.000	0.000	0.000	0.000
71	A	42	HIS	0	-0.126	0.070	18.637	0.016	0.016	0.000	0.000	0.000	0.000
72	A	43	ARG	0	0.093	-0.077	16.825	0.078	0.078	0.000	0.000	0.000	0.000
73	A	43	ARG	1	0.787	0.996	17.680	-0.180	-0.180	0.000	0.000	0.000	0.000
74	A	44	LYS	0	0.051	-0.091	14.493	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	44	LYS	1	0.872	1.059	9.541	-1.122	-1.122	0.000	0.000	0.000	0.000
76	A	45	ILE	0	0.118	-0.098	15.976	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	45	ILE	0	-0.073	0.122	18.006	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	46	GLU	0	0.093	-0.096	16.206	0.034	0.034	0.000	0.000	0.000	0.000
79	A	46	GLU	-1	-0.908	-0.782	15.886	0.055	0.055	0.000	0.000	0.000	0.000
80	A	47	ILE	0	0.024	-0.107	16.269	0.000	0.000	0.000	0.000	0.000	0.000
81	A	47	ILE	0	-0.084	0.097	15.899	0.000	0.000	0.000	0.000	0.000	0.000
82	A	48	LEU	0	0.209	-0.104	16.619	0.005	0.005	0.000	0.000	0.000	0.000
83	A	48	LEU	0	-0.134	0.101	16.350	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	49	ASN	0	0.084	-0.055	15.966	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	49	ASN	0	-0.112	0.066	16.541	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	50	TRP	0	0.158	-0.077	16.661	0.038	0.038	0.000	0.000	0.000	0.000
87	A	50	TRP	0	-0.107	0.098	16.890	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	51	TYR	0	0.150	-0.037	17.310	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	51	TYR	0	-0.137	0.060	15.146	0.007	0.007	0.000	0.000	0.000	0.000
90	A	52	ASN	0	0.060	-0.086	19.725	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	52	ASN	0	-0.086	0.063	23.519	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	53	ASP	0	-0.015	-0.115	23.333	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	53	ASP	-1	-0.950	-0.830	24.776	-0.156	-0.156	0.000	0.000	0.000	0.000
94	A	54	GLY	0	0.014	-0.111	22.905	0.015	0.015	0.000	0.000	0.000	0.000
95	A	55	PRO	0	-0.029	-0.029	19.660	0.004	0.004	0.000	0.000	0.000	0.000
96	A	56	SER	0	0.035	0.000	20.549	0.017	0.017	0.000	0.000	0.000	0.000
97	A	56	SER	0	-0.035	0.102	21.925	0.009	0.009	0.000	0.000	0.000	0.000
98	A	57	TRP	0	0.110	-0.100	20.778	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	57	TRP	0	-0.120	0.100	19.336	0.004	0.004	0.000	0.000	0.000	0.000
100	A	58	SER	0	0.017	-0.102	21.202	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	58	SER	0	-0.061	0.037	19.601	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	59	ASN	0	0.053	-0.064	22.427	0.008	0.008	0.000	0.000	0.000	0.000
103	A	59	ASN	0	-0.133	0.060	23.158	0.001	0.001	0.000	0.000	0.000	0.000
104	A	60	VAL	0	0.154	-0.086	25.501	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	60	VAL	0	-0.054	0.119	29.529	0.001	0.001	0.000	0.000	0.000	0.000
106	A	61	SER	0	0.094	-0.049	27.867	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	61	SER	0	-0.044	0.058	27.521	0.002	0.002	0.000	0.000	0.000	0.000
108	A	62	PHE	0	0.014	-0.100	23.325	0.002	0.002	0.000	0.000	0.000	0.000
109	A	62	PHE	0	-0.098	0.091	20.647	0.002	0.002	0.000	0.000	0.000	0.000
110	A	63	SER	0	0.063	-0.081	23.809	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	63	SER	0	0.022	0.104	26.017	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	64	ASP	0	0.065	-0.108	25.717	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	64	ASP	-1	-0.991	-0.844	29.050	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	65	ILE	0	0.018	-0.112	24.895	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	65	ILE	0	-0.105	0.079	23.081	0.004	0.004	0.000	0.000	0.000	0.000
116	A	66	TYR	0	0.035	-0.104	21.076	0.008	0.008	0.000	0.000	0.000	0.000
117	A	66	TYR	0	-0.060	0.089	19.535	0.004	0.004	0.000	0.000	0.000	0.000
118	A	67	GLY	0	0.010	-0.095	20.818	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	68	PHE	0	0.147	0.023	18.857	0.007	0.007	0.000	0.000	0.000	0.000
120	A	68	PHE	0	-0.104	0.088	15.127	0.000	0.000	0.000	0.000	0.000	0.000
121	A	69	ASP	0	0.045	-0.126	18.401	0.030	0.030	0.000	0.000	0.000	0.000
122	A	69	ASP	-1	-0.909	-0.793	18.384	-0.371	-0.371	0.000	0.000	0.000	0.000
123	A	70	TYR	0	0.059	-0.125	18.058	-0.067	-0.067	0.000	0.000	0.000	0.000
124	A	70	TYR	0	-0.072	0.095	21.592	0.006	0.006	0.000	0.000	0.000	0.000
125	A	71	GLY	0	-0.025	-0.098	18.941	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	72	ASP	0	0.017	-0.002	15.952	-0.079	-0.079	0.000	0.000	0.000	0.000
127	A	72	ASP	-1	-0.902	-0.837	15.979	-0.488	-0.488	0.000	0.000	0.000	0.000
128	A	73	PHE	0	0.041	-0.075	13.864	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	73	PHE	0	-0.079	0.061	12.186	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	74	ALA	0	0.216	-0.070	14.272	0.000	0.000	0.000	0.000	0.000	0.000
131	A	74	ALA	0	-0.078	0.086	16.218	0.009	0.009	0.000	0.000	0.000	0.000
132	A	75	LEU	0	0.095	-0.098	14.878	0.003	0.003	0.000	0.000	0.000	0.000
133	A	75	LEU	0	-0.113	0.097	14.782	0.011	0.011	0.000	0.000	0.000	0.000
134	A	76	SER	0	-0.012	-0.087	16.442	0.019	0.019	0.000	0.000	0.000	0.000
135	A	76	SER	0	-0.021	0.079	19.703	0.002	0.002	0.000	0.000	0.000	0.000
136	A	77	ILE	0	0.105	-0.122	19.328	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	77	ILE	0	-0.100	0.118	18.424	0.004	0.004	0.000	0.000	0.000	0.000
138	A	78	LYS	0	0.089	-0.090	21.589	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	78	LYS	1	0.760	1.018	24.627	0.064	0.064	0.000	0.000	0.000	0.000
140	A	79	SER	0	0.053	-0.083	25.183	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	79	SER	0	-0.072	0.069	28.268	0.004	0.004	0.000	0.000	0.000	0.000
142	A	80	ALA	0	0.098	-0.115	23.858	0.005	0.005	0.000	0.000	0.000	0.000
143	A	80	ALA	0	-0.079	0.126	23.176	0.003	0.003	0.000	0.000	0.000	0.000
144	A	81	LYS	0	0.181	-0.037	24.579	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	81	LYS	1	0.784	1.027	25.775	-0.099	-0.099	0.000	0.000	0.000	0.000
146	A	82	LEU	0	0.173	-0.093	24.009	0.013	0.013	0.000	0.000	0.000	0.000
147	A	82	LEU	0	-0.089	0.124	25.259	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	83	GLN	0	0.064	-0.086	23.316	0.031	0.031	0.000	0.000	0.000	0.000
149	A	83	GLN	0	-0.041	0.100	24.479	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	84	ASP	0	0.018	-0.131	20.855	0.032	0.032	0.000	0.000	0.000	0.000
151	A	84	ASP	-1	-0.867	-0.800	20.510	0.129	0.129	0.000	0.000	0.000	0.000
152	A	85	SER	0	0.036	-0.113	18.809	0.014	0.014	0.000	0.000	0.000	0.000
153	A	85	SER	0	-0.024	0.094	19.994	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	86	GLY	0	-0.060	-0.106	16.716	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	87	HIS	0	0.157	0.045	12.534	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	87	HIS	0	-0.085	0.106	7.943	-0.352	-0.352	0.000	0.000	0.000	0.000
157	A	88	TYR	0	0.017	-0.108	11.513	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	88	TYR	0	-0.083	0.042	12.079	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	89	LEU	0	0.096	-0.084	7.989	0.201	0.201	0.000	0.000	0.000	0.000
160	A	89	LEU	0	-0.160	0.073	5.726	0.089	0.089	0.000	0.000	0.000	0.000
161	A	90	LEU	0	0.219	-0.066	7.516	0.009	0.009	0.000	0.000	0.000	0.000
162	A	90	LEU	0	-0.122	0.103	8.124	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	91	GLU	0	0.001	-0.134	6.620	-0.447	-0.447	0.000	0.000	0.000	0.000
164	A	91	GLU	-1	-0.914	-0.819	7.431	0.293	0.293	0.000	0.000	0.000	0.000
165	A	92	ILE	0	0.122	-0.087	7.770	0.351	0.351	0.000	0.000	0.000	0.000
166	A	92	ILE	0	-0.100	0.108	8.463	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	93	THR	0	-0.040	-0.090	8.857	-0.486	-0.486	0.000	0.000	0.000	0.000
168	A	93	THR	0	-0.042	0.066	10.358	0.070	0.070	0.000	0.000	0.000	0.000
169	A	94	ASN	0	0.218	0.019	11.368	0.106	0.106	0.000	0.000	0.000	0.000
170	A	94	ASN	0	-0.086	0.042	11.288	0.102	0.102	0.000	0.000	0.000	0.000
171	A	95	THR	0	0.032	-0.093	13.220	0.053	0.053	0.000	0.000	0.000	0.000
172	A	95	THR	0	-0.018	0.101	17.411	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	96	GLY	0	-0.063	-0.125	14.937	0.079	0.079	0.000	0.000	0.000	0.000
174	A	97	GLY	0	0.014	0.002	14.046	0.082	0.082	0.000	0.000	0.000	0.000
175	A	98	LYS	0	0.064	0.017	10.123	0.146	0.146	0.000	0.000	0.000	0.000
176	A	98	LYS	1	0.855	1.041	9.112	0.873	0.873	0.000	0.000	0.000	0.000
177	A	99	VAL	0	0.029	-0.100	8.052	-0.164	-0.164	0.000	0.000	0.000	0.000
178	A	99	VAL	0	-0.031	0.103	6.266	0.074	0.074	0.000	0.000	0.000	0.000
179	A	100	CYS	0	0.139	-0.084	4.299	-0.627	-0.521	-0.001	-0.014	-0.090	0.000
180	A	100	CYS	0	-0.192	0.083	5.148	-0.746	-0.712	0.001	-0.004	-0.031	0.000
181	A	101	ASN	0	0.130	-0.107	3.165	0.127	0.264	0.031	0.167	-0.336	0.001
182	A	101	ASN	0	-0.127	0.068	2.494	0.585	0.994	0.623	-0.480	-0.552	0.002
183	A	102	LYS	0	0.085	-0.089	2.090	-5.341	-6.134	4.681	-1.960	-1.928	-0.037
184	A	102	LYS	1	0.809	1.040	3.693	7.434	7.762	0.003	-0.145	-0.186	0.001
185	A	103	ASN	0	0.110	-0.077	4.649	-0.088	0.004	-0.002	-0.008	-0.082	0.000
186	A	103	ASN	0	-0.093	0.046	3.733	-2.093	-1.744	0.007	-0.149	-0.208	0.001
187	A	104	PHE	0	0.074	-0.088	6.364	-0.213	-0.213	0.000	0.000	0.000	0.000
188	A	104	PHE	0	-0.068	0.092	8.614	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	105	GLN	0	0.110	-0.108	9.996	0.104	0.104	0.000	0.000	0.000	0.000
190	A	105	GLN	0	-0.080	0.120	12.449	0.130	0.130	0.000	0.000	0.000	0.000
191	A	106	LEU	0	0.130	-0.088	13.069	-0.078	-0.078	0.000	0.000	0.000	0.000
192	A	106	LEU	0	-0.138	0.088	15.530	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	107	LEU	0	0.068	-0.119	16.198	0.031	0.031	0.000	0.000	0.000	0.000
194	A	107	LEU	0	-0.103	0.104	16.510	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	108	ILE	0	0.078	-0.120	19.444	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	108	ILE	0	-0.109	0.110	20.812	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	109	LEU	0	0.107	-0.129	22.696	0.019	0.019	0.000	0.000	0.000	0.000
198	A	109	LEU	0	-0.099	0.115	23.509	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	110	ASP	0	-0.091	-0.174	25.818	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	110	ASP	-1	-0.790	-0.862	28.691	0.113	0.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)