FMO DATABASE

FMODB ID: 24NNR

Calculation Name: 3P51-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P51

Chain ID: A

ChEMBL ID:

UniProt ID: Q2Y8N9

Base Structure: X-ray

Registration Date: 2025-07-14

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1361530.241012
FMO2-HF: Nuclear repulsion	1304586.451634
FMO2-HF: Total energy	-56943.789379
FMO2-MP2: Total energy	-57109.970944

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(A:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-21.974	-11.292	16.824	-11.587	-15.919	-0.071

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.017

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].
3	A	3	LYS	1	0.870	1.047	3.529	-0.985	-0.199	0.014	-0.317	-0.482	0.001
4	A	4	VAL	0	0.010	-0.128	3.783	-1.471	1.925	-0.038	-1.873	-1.485	0.005
5	A	4	VAL	0	-0.058	0.118	4.893	0.038	0.038	0.000	0.000	0.000	0.000
6	A	5	TYR	0	0.117	-0.107	6.739	-0.263	-0.263	0.000	0.000	0.000	0.000
7	A	5	TYR	0	-0.138	0.060	9.996	0.041	0.041	0.000	0.000	0.000	0.000
8	A	6	ASN	0	0.021	-0.064	10.454	0.127	0.127	0.000	0.000	0.000	0.000
9	A	6	ASN	0	-0.086	0.055	10.382	0.080	0.080	0.000	0.000	0.000	0.000
10	A	7	SER	0	0.083	-0.062	13.434	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	7	SER	0	-0.017	0.069	16.659	0.014	0.014	0.000	0.000	0.000	0.000
12	A	8	ILE	0	-0.024	-0.120	17.095	0.028	0.028	0.000	0.000	0.000	0.000
13	A	8	ILE	0	-0.025	0.114	18.899	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	9	VAL	0	0.063	-0.107	20.614	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	9	VAL	0	-0.062	0.115	23.572	0.002	0.002	0.000	0.000	0.000	0.000
16	A	10	VAL	0	0.119	-0.094	24.233	0.006	0.006	0.000	0.000	0.000	0.000
17	A	10	VAL	0	-0.123	0.101	23.694	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	11	ASP	0	0.137	-0.082	26.348	0.001	0.001	0.000	0.000	0.000	0.000
19	A	11	ASP	-1	-0.855	-0.755	30.379	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	12	ALA	0	0.116	-0.118	29.804	0.002	0.002	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.094	0.084	29.749	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	13	PRO	0	0.006	-0.051	30.072	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	14	VAL	0	0.192	0.021	28.626	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	14	VAL	0	-0.096	0.114	26.971	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	15	GLU	0	0.005	-0.161	29.065	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	15	GLU	-1	-0.850	-0.774	32.477	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	16	ARG	0	0.091	-0.067	31.453	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	16	ARG	1	0.849	1.052	31.815	0.082	0.082	0.000	0.000	0.000	0.000
29	A	17	VAL	0	0.098	-0.101	27.132	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	17	VAL	0	-0.075	0.116	25.131	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	18	TRP	0	0.114	-0.090	26.421	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	18	TRP	0	-0.112	0.072	22.995	0.000	0.000	0.000	0.000	0.000	0.000
33	A	19	SER	0	0.016	-0.108	27.489	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	19	SER	0	-0.037	0.073	31.731	0.005	0.005	0.000	0.000	0.000	0.000
35	A	20	ARG	0	-0.040	-0.124	28.457	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	20	ARG	1	0.685	0.951	27.169	0.155	0.155	0.000	0.000	0.000	0.000
37	A	21	ILE	0	0.035	-0.112	23.900	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	21	ILE	0	-0.050	0.110	21.721	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	22	ARG	0	0.113	-0.087	23.960	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	22	ARG	1	0.800	1.050	26.669	0.150	0.150	0.000	0.000	0.000	0.000
41	A	23	ASN	0	0.151	-0.054	25.636	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	23	ASN	0	-0.119	0.068	27.619	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	24	PHE	0	0.173	-0.065	22.671	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	24	PHE	0	-0.099	0.103	18.460	0.009	0.009	0.000	0.000	0.000	0.000
45	A	25	HIS	0	0.027	-0.088	23.203	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	25	HIS	0	-0.166	0.031	24.874	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	26	ASP	0	0.098	-0.099	25.868	0.004	0.004	0.000	0.000	0.000	0.000
48	A	26	ASP	-1	-0.920	-0.787	27.690	-0.187	-0.187	0.000	0.000	0.000	0.000
49	A	27	PHE	0	0.135	-0.062	22.985	0.003	0.003	0.000	0.000	0.000	0.000
50	A	27	PHE	0	-0.084	0.082	17.930	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	28	SER	0	0.014	-0.104	24.120	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	28	SER	0	-0.062	0.037	28.459	0.008	0.008	0.000	0.000	0.000	0.000
53	A	29	TRP	0	0.011	-0.110	25.551	0.014	0.014	0.000	0.000	0.000	0.000
54	A	29	TRP	0	-0.038	0.099	19.561	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	30	ALA	0	0.132	-0.080	21.613	0.020	0.020	0.000	0.000	0.000	0.000
56	A	30	ALA	0	-0.119	0.093	20.962	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	31	PRO	0	0.017	-0.103	22.719	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	32	SER	0	0.001	-0.013	23.027	0.000	0.000	0.000	0.000	0.000	0.000
59	A	32	SER	0	-0.073	0.050	22.185	0.007	0.007	0.000	0.000	0.000	0.000
60	A	33	LEU	0	0.145	-0.082	19.208	0.015	0.015	0.000	0.000	0.000	0.000
61	A	33	LEU	0	-0.082	0.111	16.117	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	34	ILE	0	-0.014	-0.128	20.614	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	34	ILE	0	-0.046	0.117	18.205	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	35	LYS	0	0.105	-0.104	21.856	0.023	0.023	0.000	0.000	0.000	0.000
65	A	35	LYS	1	0.745	1.019	23.596	0.203	0.203	0.000	0.000	0.000	0.000
66	A	36	SER	0	0.004	-0.097	23.997	0.023	0.023	0.000	0.000	0.000	0.000
67	A	36	SER	0	-0.056	0.067	25.270	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	37	CYS	0	0.133	-0.104	23.592	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	37	CYS	0	-0.112	0.134	23.795	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	38	LYS	0	-0.008	-0.151	24.597	0.025	0.025	0.000	0.000	0.000	0.000
71	A	38	LYS	1	0.896	1.091	25.604	0.210	0.210	0.000	0.000	0.000	0.000
72	A	39	LYS	0	0.240	-0.025	24.827	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	39	LYS	1	0.782	1.035	27.490	0.221	0.221	0.000	0.000	0.000	0.000
74	A	40	VAL	0	-0.028	-0.156	24.696	0.022	0.022	0.000	0.000	0.000	0.000
75	A	40	VAL	0	-0.045	0.139	23.778	0.000	0.000	0.000	0.000	0.000	0.000
76	A	41	GLY	0	0.051	-0.068	25.365	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	42	GLY	0	-0.031	-0.021	27.252	0.012	0.012	0.000	0.000	0.000	0.000
78	A	43	GLY	0	0.066	0.039	27.315	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	44	GLY	0	-0.004	-0.022	28.305	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	45	GLY	0	0.075	0.016	26.288	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	46	TYR	0	0.093	0.022	25.498	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	46	TYR	0	-0.104	0.092	26.871	0.006	0.006	0.000	0.000	0.000	0.000
83	A	47	SER	0	0.039	-0.073	26.369	0.007	0.007	0.000	0.000	0.000	0.000
84	A	47	SER	0	-0.086	0.049	26.916	0.010	0.010	0.000	0.000	0.000	0.000
85	A	48	VAL	0	0.096	-0.116	22.612	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	48	VAL	0	-0.072	0.143	21.049	0.004	0.004	0.000	0.000	0.000	0.000
87	A	49	GLY	0	-0.019	-0.108	21.836	0.024	0.024	0.000	0.000	0.000	0.000
88	A	50	ALA	0	0.124	0.028	22.948	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	50	ALA	0	-0.100	0.083	23.780	0.004	0.004	0.000	0.000	0.000	0.000
90	A	51	ARG	0	-0.009	-0.109	21.300	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	51	ARG	1	0.812	0.982	18.702	0.450	0.450	0.000	0.000	0.000	0.000
92	A	52	ARG	0	0.054	-0.099	20.811	0.045	0.045	0.000	0.000	0.000	0.000
93	A	52	ARG	1	0.749	0.988	17.634	0.462	0.462	0.000	0.000	0.000	0.000
94	A	53	LEU	0	0.161	-0.080	20.309	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	53	LEU	0	-0.156	0.082	20.195	0.011	0.011	0.000	0.000	0.000	0.000
96	A	54	LEU	0	0.054	-0.124	19.966	0.052	0.052	0.000	0.000	0.000	0.000
97	A	54	LEU	0	-0.043	0.116	17.756	0.003	0.003	0.000	0.000	0.000	0.000
98	A	55	ASN	0	-0.030	-0.120	20.260	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	55	ASN	0	-0.023	0.101	19.688	0.018	0.018	0.000	0.000	0.000	0.000
100	A	56	GLY	0	0.011	-0.116	22.206	0.008	0.008	0.000	0.000	0.000	0.000
101	A	57	GLU	0	0.020	-0.039	19.089	0.021	0.021	0.000	0.000	0.000	0.000
102	A	57	GLU	-1	-0.938	-0.828	17.843	-0.426	-0.426	0.000	0.000	0.000	0.000
103	A	58	PHE	0	0.103	-0.078	16.090	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	58	PHE	0	-0.118	0.080	12.700	0.000	0.000	0.000	0.000	0.000	0.000
105	A	59	LEU	0	0.146	-0.077	16.415	0.066	0.066	0.000	0.000	0.000	0.000
106	A	59	LEU	0	-0.164	0.080	17.333	0.016	0.016	0.000	0.000	0.000	0.000
107	A	60	ASP	0	0.068	-0.112	16.044	-0.087	-0.087	0.000	0.000	0.000	0.000
108	A	60	ASP	-1	-0.865	-0.796	15.362	-0.681	-0.681	0.000	0.000	0.000	0.000
109	A	61	THR	0	0.030	-0.099	16.578	0.083	0.083	0.000	0.000	0.000	0.000
110	A	61	THR	0	-0.060	0.066	17.364	0.031	0.031	0.000	0.000	0.000	0.000
111	A	62	LEU	0	0.141	-0.073	17.042	-0.079	-0.079	0.000	0.000	0.000	0.000
112	A	62	LEU	0	-0.147	0.090	19.197	0.008	0.008	0.000	0.000	0.000	0.000
113	A	63	ILE	0	0.044	-0.122	16.671	0.054	0.054	0.000	0.000	0.000	0.000
114	A	63	ILE	0	-0.078	0.112	13.549	0.001	0.001	0.000	0.000	0.000	0.000
115	A	64	ALA	0	0.096	-0.124	18.039	0.035	0.035	0.000	0.000	0.000	0.000
116	A	64	ALA	0	-0.065	0.098	17.970	0.002	0.002	0.000	0.000	0.000	0.000
117	A	65	TYR	0	0.077	-0.097	19.438	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	65	TYR	0	-0.143	0.065	22.455	0.008	0.008	0.000	0.000	0.000	0.000
119	A	66	SER	0	0.052	-0.069	22.021	0.016	0.016	0.000	0.000	0.000	0.000
120	A	66	SER	0	-0.053	0.069	22.503	0.007	0.007	0.000	0.000	0.000	0.000
121	A	67	GLU	0	0.160	-0.070	23.861	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	67	GLU	-1	-0.928	-0.805	28.162	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	68	ILE	0	0.019	-0.108	27.083	0.004	0.004	0.000	0.000	0.000	0.000
124	A	68	ILE	0	-0.082	0.089	26.467	0.000	0.000	0.000	0.000	0.000	0.000
125	A	69	GLU	0	0.078	-0.126	23.342	0.016	0.016	0.000	0.000	0.000	0.000
126	A	69	GLU	-1	-0.928	-0.849	21.722	-0.124	-0.124	0.000	0.000	0.000	0.000
127	A	70	ARG	0	0.039	-0.057	23.413	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	70	ARG	1	0.758	1.017	24.676	0.105	0.105	0.000	0.000	0.000	0.000
129	A	71	ARG	0	0.193	-0.097	20.096	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	71	ARG	1	0.688	0.981	16.741	0.226	0.226	0.000	0.000	0.000	0.000
131	A	72	ILE	0	0.074	-0.090	19.005	0.023	0.023	0.000	0.000	0.000	0.000
132	A	72	ILE	0	-0.100	0.105	18.597	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	73	MET	0	0.092	-0.108	15.368	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	73	MET	0	-0.129	0.087	13.333	0.034	0.034	0.000	0.000	0.000	0.000
135	A	74	TYR	0	0.056	-0.080	14.239	0.076	0.076	0.000	0.000	0.000	0.000
136	A	74	TYR	0	-0.037	0.104	13.571	0.004	0.004	0.000	0.000	0.000	0.000
137	A	75	SER	0	0.070	-0.074	12.183	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	75	SER	0	-0.029	0.061	12.910	0.052	0.052	0.000	0.000	0.000	0.000
139	A	76	MET	0	0.090	-0.087	11.585	0.177	0.177	0.000	0.000	0.000	0.000
140	A	76	MET	0	-0.129	0.090	10.722	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	77	ASP	0	0.097	-0.085	11.721	-0.179	-0.179	0.000	0.000	0.000	0.000
142	A	77	ASP	-1	-0.896	-0.766	15.199	-0.650	-0.650	0.000	0.000	0.000	0.000
143	A	78	GLU	0	0.053	-0.124	14.162	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	78	GLU	-1	-0.910	-0.800	15.719	-0.602	-0.602	0.000	0.000	0.000	0.000
145	A	79	GLY	0	0.021	-0.089	13.156	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	80	PRO	0	-0.009	0.027	14.060	0.006	0.006	0.000	0.000	0.000	0.000
147	A	81	SER	0	0.110	0.034	12.206	-0.137	-0.137	0.000	0.000	0.000	0.000
148	A	81	SER	0	-0.069	0.072	12.222	0.049	0.049	0.000	0.000	0.000	0.000
149	A	82	PRO	0	-0.133	-0.152	8.420	0.092	0.092	0.000	0.000	0.000	0.000
150	A	83	VAL	0	-0.007	-0.025	8.345	-0.290	-0.290	0.000	0.000	0.000	0.000
151	A	83	VAL	0	-0.078	0.074	7.416	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	84	SER	0	0.075	-0.074	9.387	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	84	SER	0	-0.068	0.026	12.185	0.054	0.054	0.000	0.000	0.000	0.000
154	A	85	SER	0	0.049	-0.112	10.197	-0.219	-0.219	0.000	0.000	0.000	0.000
155	A	85	SER	0	-0.060	0.058	13.233	0.037	0.037	0.000	0.000	0.000	0.000
156	A	86	GLY	0	-0.074	-0.117	11.826	0.023	0.023	0.000	0.000	0.000	0.000
157	A	87	GLU	0	0.028	0.010	9.374	0.087	0.087	0.000	0.000	0.000	0.000
158	A	87	GLU	-1	-0.800	-0.716	8.524	-0.803	-0.803	0.000	0.000	0.000	0.000
159	A	88	ILE	0	0.036	-0.125	6.101	-0.146	-0.146	0.000	0.000	0.000	0.000
160	A	88	ILE	0	-0.076	0.091	5.111	-0.300	-0.300	0.000	0.000	0.000	0.000
161	A	89	TYR	0	0.119	-0.073	6.154	0.368	0.368	0.000	0.000	0.000	0.000
162	A	89	TYR	0	-0.130	0.065	7.246	0.017	0.017	0.000	0.000	0.000	0.000
163	A	90	ASN	0	0.030	-0.076	6.574	-0.652	-0.652	0.000	0.000	0.000	0.000
164	A	90	ASN	0	-0.106	0.053	7.437	0.134	0.134	0.000	0.000	0.000	0.000
165	A	91	TYR	0	0.271	-0.070	6.895	-0.429	-0.429	0.000	0.000	0.000	0.000
166	A	91	TYR	0	-0.087	0.093	6.450	-0.077	-0.077	0.000	0.000	0.000	0.000
167	A	92	VAL	0	0.016	-0.114	7.565	0.448	0.448	0.000	0.000	0.000	0.000
168	A	92	VAL	0	-0.117	0.097	8.961	0.067	0.067	0.000	0.000	0.000	0.000
169	A	93	GLY	0	0.013	-0.098	8.876	-0.255	-0.255	0.000	0.000	0.000	0.000
170	A	94	ASN	0	0.109	0.020	11.484	0.108	0.108	0.000	0.000	0.000	0.000
171	A	94	ASN	0	-0.124	0.054	12.441	0.066	0.066	0.000	0.000	0.000	0.000
172	A	95	LEU	0	0.167	-0.075	13.762	0.002	0.002	0.000	0.000	0.000	0.000
173	A	95	LEU	0	-0.131	0.108	16.548	0.000	0.000	0.000	0.000	0.000	0.000
174	A	96	HIS	0	0.102	-0.069	16.876	0.012	0.012	0.000	0.000	0.000	0.000
175	A	96	HIS	1	0.699	0.938	18.046	0.159	0.159	0.000	0.000	0.000	0.000
176	A	97	LEU	0	0.036	-0.106	19.390	0.003	0.003	0.000	0.000	0.000	0.000
177	A	97	LEU	0	-0.013	0.122	21.997	0.002	0.002	0.000	0.000	0.000	0.000
178	A	98	LEU	0	0.012	-0.117	22.635	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	98	LEU	0	-0.055	0.115	21.761	0.003	0.003	0.000	0.000	0.000	0.000
180	A	99	PRO	0	-0.004	-0.100	24.601	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	100	VAL	0	0.092	-0.025	27.698	0.006	0.006	0.000	0.000	0.000	0.000
182	A	100	VAL	0	-0.087	0.143	26.596	0.002	0.002	0.000	0.000	0.000	0.000
183	A	101	THR	0	0.036	-0.093	28.970	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	101	THR	0	-0.056	0.050	30.943	0.002	0.002	0.000	0.000	0.000	0.000
185	A	102	ILE	0	0.085	-0.064	32.280	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	102	ILE	0	-0.106	0.082	31.880	0.001	0.001	0.000	0.000	0.000	0.000
187	A	103	ASP	0	0.056	-0.114	33.057	0.002	0.002	0.000	0.000	0.000	0.000
188	A	103	ASP	-1	-0.876	-0.797	31.795	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	104	ASP	0	0.090	-0.058	33.112	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	104	ASP	-1	-0.985	-0.864	34.477	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	105	THR	0	0.012	-0.084	29.958	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	105	THR	0	-0.116	0.023	29.154	0.000	0.000	0.000	0.000	0.000	0.000
193	A	106	THR	0	0.040	-0.107	26.703	0.004	0.004	0.000	0.000	0.000	0.000
194	A	106	THR	0	-0.043	0.059	24.656	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	107	PHE	0	0.170	-0.055	23.315	0.000	0.000	0.000	0.000	0.000	0.000
196	A	107	PHE	0	-0.117	0.096	18.477	0.002	0.002	0.000	0.000	0.000	0.000
197	A	108	VAL	0	0.019	-0.133	20.568	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	108	VAL	0	-0.066	0.102	18.948	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	109	GLU	0	0.128	-0.081	16.705	0.017	0.017	0.000	0.000	0.000	0.000
200	A	109	GLU	-1	-0.898	-0.762	15.819	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	110	TRP	0	0.094	-0.098	14.095	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	110	TRP	0	-0.101	0.095	12.890	0.039	0.039	0.000	0.000	0.000	0.000
203	A	111	SER	0	-0.007	-0.114	10.466	0.045	0.045	0.000	0.000	0.000	0.000
204	A	111	SER	0	-0.028	0.071	10.041	0.058	0.058	0.000	0.000	0.000	0.000
205	A	112	GLY	0	0.006	-0.076	7.838	0.098	0.098	0.000	0.000	0.000	0.000
206	A	113	SER	0	0.040	0.025	4.283	-0.271	-0.201	-0.001	-0.061	-0.008	0.000
207	A	113	SER	0	-0.059	0.044	4.554	0.581	0.657	-0.001	-0.008	-0.066	0.000
208	A	114	TRP	0	0.014	-0.064	2.610	1.931	2.877	0.058	-0.387	-0.617	0.000
209	A	114	TRP	0	-0.046	0.091	2.615	-4.190	-1.750	3.485	-1.510	-4.414	-0.014
210	A	115	GLU	0	0.106	-0.127	1.906	-10.101	-10.679	9.005	-4.892	-3.535	-0.051
211	A	115	GLU	-1	-0.969	-0.802	5.196	0.107	0.107	0.000	0.000	0.000	0.000
212	A	116	SER	0	0.107	-0.109	2.958	-0.716	-0.027	0.138	-0.187	-0.640	-0.003
213	A	116	SER	0	-0.056	0.078	3.044	-0.340	0.031	0.157	-0.210	-0.319	0.000
214	A	117	ALA	0	0.097	-0.070	3.678	-0.058	0.446	0.006	-0.197	-0.313	-0.001
215	A	117	ALA	0	-0.082	0.105	7.660	0.028	0.028	0.000	0.000	0.000	0.000
216	A	118	SER	0	-0.061	-0.078	4.902	0.588	0.588	0.000	0.000	0.000	0.000
217	A	118	SER	0	0.002	0.062	5.847	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	119	THR	0	0.050	-0.051	2.301	-3.754	-2.151	1.816	-1.576	-1.843	-0.011
219	A	119	THR	0	-0.047	0.039	2.457	-0.532	-0.225	0.913	-0.279	-0.941	0.002
220	A	120	GLU	0	0.149	-0.102	3.344	0.619	0.290	0.008	0.406	-0.086	0.000
221	A	120	GLU	-1	-0.984	-0.817	6.743	-0.486	-0.486	0.000	0.000	0.000	0.000
222	A	121	ALA	0	0.080	-0.121	4.752	0.413	0.445	-0.002	-0.002	-0.029	0.000
223	A	121	ALA	0	-0.060	0.125	4.706	-0.218	-0.179	-0.001	-0.005	-0.033	0.000
224	A	122	VAL	0	0.050	-0.111	4.564	-0.555	-0.473	-0.001	-0.019	-0.062	0.000
225	A	122	VAL	0	-0.089	0.084	2.690	-0.185	0.052	1.270	-0.466	-1.040	0.001
226	A	123	GLU	0	0.084	-0.152	5.021	-0.093	-0.082	-0.002	-0.004	-0.006	0.000
227	A	123	GLU	-1	-0.985	-0.806	9.485	0.069	0.069	0.000	0.000	0.000	0.000
228	A	124	TYR	0	0.114	-0.079	8.491	0.040	0.040	0.000	0.000	0.000	0.000
229	A	124	TYR	0	-0.023	0.120	8.680	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	125	MET	0	0.100	-0.126	7.628	0.161	0.161	0.000	0.000	0.000	0.000
231	A	125	MET	0	-0.101	0.132	6.662	0.009	0.009	0.000	0.000	0.000	0.000
232	A	126	ASN	0	0.084	-0.073	8.475	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	126	ASN	0	-0.108	0.057	7.641	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	127	THR	0	0.005	-0.108	10.064	0.040	0.040	0.000	0.000	0.000	0.000
235	A	127	THR	0	-0.053	0.084	12.085	0.027	0.027	0.000	0.000	0.000	0.000
236	A	128	VAL	0	0.087	-0.091	12.081	0.077	0.077	0.000	0.000	0.000	0.000
237	A	128	VAL	0	-0.081	0.104	11.799	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	129	TYR	0	0.070	-0.101	11.995	0.054	0.054	0.000	0.000	0.000	0.000
239	A	129	TYR	0	-0.085	0.099	9.026	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	130	ARG	0	0.128	-0.085	13.483	0.025	0.025	0.000	0.000	0.000	0.000
241	A	130	ARG	1	0.827	1.037	11.810	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	131	SER	0	0.019	-0.066	15.649	0.040	0.040	0.000	0.000	0.000	0.000
243	A	131	SER	0	0.009	0.071	17.262	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	132	LEU	0	0.013	-0.099	16.857	0.038	0.038	0.000	0.000	0.000	0.000
245	A	132	LEU	0	-0.112	0.082	15.088	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	133	LEU	0	0.084	-0.086	17.465	0.013	0.013	0.000	0.000	0.000	0.000
247	A	133	LEU	0	-0.085	0.081	15.614	0.001	0.001	0.000	0.000	0.000	0.000
248	A	134	ALA	0	0.099	-0.105	19.120	0.021	0.021	0.000	0.000	0.000	0.000
249	A	134	ALA	0	-0.083	0.108	20.420	0.003	0.003	0.000	0.000	0.000	0.000
250	A	135	ASP	0	0.094	-0.093	21.407	0.025	0.025	0.000	0.000	0.000	0.000
251	A	135	ASP	-1	-0.895	-0.767	22.249	-0.194	-0.194	0.000	0.000	0.000	0.000
252	A	136	LEU	0	0.133	-0.072	22.257	0.016	0.016	0.000	0.000	0.000	0.000
253	A	136	LEU	0	-0.131	0.082	21.835	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	137	ALA	0	0.076	-0.109	23.309	0.008	0.008	0.000	0.000	0.000	0.000
255	A	137	ALA	0	-0.077	0.081	23.506	0.002	0.002	0.000	0.000	0.000	0.000
256	A	138	ALA	0	0.035	-0.107	25.102	0.014	0.014	0.000	0.000	0.000	0.000
257	A	138	ALA	0	-0.089	0.098	26.285	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	139	GLU	0	0.043	-0.103	26.992	0.012	0.012	0.000	0.000	0.000	0.000
259	A	139	GLU	-1	-0.875	-0.766	27.819	-0.140	-0.140	0.000	0.000	0.000	0.000
260	A	140	PHE	0	-0.020	-0.102	28.157	0.007	0.007	0.000	0.000	0.000	0.000
261	A	140	PHE	0	-0.113	0.064	27.181	0.001	0.001	0.000	0.000	0.000	0.000
262	A	141	THR	0	0.143	-0.070	29.354	0.003	0.003	0.000	0.000	0.000	0.000
263	A	141	THR	0	-0.024	0.052	30.139	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	142	SER	0	0.095	-0.062	31.244	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	142	SER	0	-0.053	0.051	32.226	0.003	0.003	0.000	0.000	0.000	0.000
266	A	143	GLU	0	-0.025	-0.108	33.388	0.003	0.003	0.000	0.000	0.000	0.000
267	A	143	GLU	-1	-0.887	-0.815	34.722	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	144	SER	0	0.057	-0.075	33.897	0.004	0.004	0.000	0.000	0.000	0.000
269	A	144	SER	0	-0.069	0.074	32.934	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	145	ARG	0	-0.001	-0.099	35.212	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	145	ARG	1	0.724	1.000	33.525	0.044	0.044	0.000	0.000	0.000	0.000
272	A	146	ARG	0	-0.082	-0.133	36.195	0.005	0.005	0.000	0.000	0.000	0.000
273	A	146	ARG	1	0.870	0.920	38.496	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)