FMO DATABASE

FMODB ID: J39Z9

Calculation Name: 1TD6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TD6

Chain ID: A

ChEMBL ID:

UniProt ID: P75455

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4281127.497369
FMO2-HF: Nuclear repulsion	4167328.61466
FMO2-HF: Total energy	-113798.882709
FMO2-MP2: Total energy	-114140.114873

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:5:PRO)

Summations of interaction energy for fragment #1(A:5: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.
-10.183	-4.563	4.4	-2.934	-7.088	0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.024

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	7	GLN	0	-0.016	-0.019	3.478	-2.630	-0.866	0.008	-0.907	-0.865	0.001
4	A	8	PHE	0	-0.049	-0.029	6.317	0.282	0.282	0.000	0.000	0.000	0.000
5	A	9	VAL	0	-0.025	-0.028	9.960	0.169	0.169	0.000	0.000	0.000	0.000
6	A	10	ASN	0	-0.004	0.006	7.784	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	11	HIS	0	-0.020	-0.008	10.816	0.077	0.077	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.027	0.038	14.294	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.038	-0.035	17.016	0.003	0.003	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.025	0.002	19.595	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.048	-0.005	19.592	0.012	0.012	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.856	0.944	14.673	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.909	0.948	19.968	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	18	HIS	0	0.029	0.006	20.139	0.021	0.021	0.000	0.000	0.000	0.000
15	A	19	PHE	0	0.000	-0.013	19.328	0.003	0.003	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.016	-0.012	21.004	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.056	-0.054	21.994	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	22	TYR	0	0.019	-0.040	15.995	0.019	0.019	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.755	0.874	20.393	-0.087	-0.087	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.761	-0.855	23.364	0.094	0.094	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.022	0.016	16.054	0.003	0.003	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.990	1.001	20.272	-0.174	-0.174	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.813	-0.891	21.122	0.120	0.120	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.007	0.005	22.039	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.013	0.015	15.108	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.022	-0.029	20.912	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.845	-0.915	23.766	0.123	0.123	0.000	0.000	0.000	0.000
28	A	32	TYR	0	0.010	0.002	20.826	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	33	HIS	0	0.046	0.011	22.286	0.006	0.006	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.807	0.887	24.007	-0.145	-0.145	0.000	0.000	0.000	0.000
31	A	35	HIS	0	-0.073	-0.028	26.936	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.086	-0.043	23.775	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.029	0.038	23.701	0.022	0.022	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.813	-0.893	21.077	0.287	0.287	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.918	-0.950	20.735	0.260	0.260	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.006	-0.001	15.864	0.041	0.041	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.026	-0.037	17.116	0.060	0.060	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.044	-0.036	18.922	0.007	0.007	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.024	-0.006	11.757	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	44	PHE	0	0.069	0.008	10.613	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.018	0.004	14.895	0.027	0.027	0.000	0.000	0.000	0.000
42	A	46	HIS	0	0.026	0.013	16.639	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.014	-0.025	10.560	-0.164	-0.164	0.000	0.000	0.000	0.000
44	A	48	PHE	0	-0.007	-0.008	13.343	0.009	0.009	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.903	-0.974	14.368	0.272	0.272	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.824	0.925	13.198	-0.481	-0.481	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.007	0.010	10.791	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.020	-0.008	13.535	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.854	-0.903	17.065	0.160	0.160	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.036	0.024	12.358	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.002	0.006	15.142	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.747	0.859	17.474	-0.240	-0.240	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.028	-0.021	18.995	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.837	0.933	18.978	-0.125	-0.125	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.780	-0.844	14.681	0.150	0.150	0.000	0.000	0.000	0.000
56	A	60	PHE	0	0.046	-0.011	14.193	0.041	0.041	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.916	0.984	10.753	0.090	0.090	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.001	-0.026	10.015	0.013	0.013	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.027	-0.016	9.613	0.122	0.122	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.024	-0.031	7.597	0.132	0.132	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.028	-0.021	5.460	0.034	0.034	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.807	0.855	4.774	-0.666	-0.585	-0.001	-0.001	-0.079	0.000
63	A	67	CYS	0	-0.054	-0.014	6.854	0.309	0.309	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.876	-0.942	3.197	-1.303	-0.864	0.023	-0.115	-0.348	0.000
65	A	69	GLU	-1	-0.784	-0.850	2.561	2.877	5.084	2.535	-1.867	-2.875	0.005
66	A	70	GLU	-1	-0.880	-0.942	3.267	1.016	0.176	0.061	1.147	-0.368	0.000
67	A	71	LEU	0	-0.075	-0.044	5.660	-0.355	-0.355	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.015	0.013	2.729	-3.148	-1.633	1.775	-1.097	-2.193	0.013
69	A	73	ALA	0	-0.005	0.016	4.466	-1.617	-1.393	-0.001	-0.033	-0.191	0.000
70	A	74	PRO	0	0.033	0.019	6.968	-0.246	-0.246	0.000	0.000	0.000	0.000
71	A	75	TYR	0	-0.048	-0.034	9.633	-0.180	-0.180	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.024	0.011	9.889	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	77	PRO	0	-0.031	-0.008	12.456	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	78	LYS	1	1.036	0.984	15.007	-0.221	-0.221	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.004	0.015	16.006	0.000	0.000	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.005	0.009	15.093	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.072	0.046	11.135	0.057	0.057	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.002	-0.014	12.750	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	83	PHE	0	-0.038	0.001	15.452	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	84	PHE	0	0.098	0.026	9.849	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.080	0.047	10.684	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.038	-0.030	11.899	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.025	-0.017	11.932	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.032	0.020	7.779	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.023	-0.016	11.163	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.021	-0.007	14.395	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.015	0.014	11.540	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.059	0.021	10.014	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	93	HIS	0	0.002	0.007	13.920	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.779	-0.866	17.151	0.073	0.073	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.026	-0.004	12.617	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.041	-0.015	16.453	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.844	-0.894	18.555	0.008	0.008	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.044	-0.028	18.210	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	99	GLN	0	-0.032	-0.024	16.347	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	100	ASN	0	-0.081	-0.043	20.179	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.060	0.029	23.615	0.001	0.001	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.003	-0.001	25.980	0.005	0.005	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.025	-0.030	22.656	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.018	0.027	26.384	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.064	-0.021	27.282	0.005	0.005	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.012	-0.001	28.837	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	107	PRO	0	0.011	0.008	29.476	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.079	0.024	27.809	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.017	-0.011	28.641	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.840	0.898	30.939	0.039	0.039	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.021	0.021	24.480	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.028	0.010	26.013	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.797	-0.882	27.128	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.020	0.001	26.326	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.037	-0.009	21.688	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.020	0.005	23.461	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.062	-0.025	25.980	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.879	-0.935	24.332	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	119	TYR	0	-0.049	-0.054	24.237	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	120	PRO	0	0.080	0.054	21.564	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.033	-0.027	19.761	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.837	0.903	19.858	0.121	0.121	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.077	0.042	18.846	0.008	0.008	0.000	0.000	0.000	0.000
120	A	124	ASN	0	0.048	0.028	13.914	0.045	0.045	0.000	0.000	0.000	0.000
121	A	125	MET	0	0.009	-0.002	16.700	0.008	0.008	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.011	0.017	17.962	0.027	0.027	0.000	0.000	0.000	0.000
123	A	127	HIS	0	0.012	-0.015	14.081	0.006	0.006	0.000	0.000	0.000	0.000
124	A	128	TYR	0	-0.068	-0.051	17.372	0.025	0.025	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.020	-0.031	19.938	0.020	0.020	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.011	0.027	16.153	0.014	0.014	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.003	0.015	18.235	0.011	0.011	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.819	0.919	20.434	0.010	0.010	0.000	0.000	0.000	0.000
129	A	133	THR	0	0.030	-0.003	24.046	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.910	0.936	25.161	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.021	0.024	27.949	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	PHE	0	-0.036	-0.008	26.459	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	137	VAL	0	0.014	0.011	25.750	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.866	0.921	29.168	0.016	0.016	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.133	0.055	31.344	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	140	HIS	0	0.039	0.016	31.857	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.050	-0.025	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.038	0.033	26.719	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.033	0.001	29.427	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.817	0.909	30.340	0.054	0.054	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.007	-0.005	24.630	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	146	GLN	0	0.014	0.013	26.718	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.022	0.022	27.963	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.000	0.012	22.618	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.003	0.012	22.289	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	150	THR	0	-0.002	-0.005	25.038	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.809	-0.864	26.288	-0.154	-0.154	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.039	-0.041	26.421	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.885	-0.916	26.531	-0.156	-0.156	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.086	-0.024	20.954	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.028	0.015	16.771	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.730	-0.851	18.251	-0.255	-0.255	0.000	0.000	0.000	0.000
153	A	157	LEU	0	0.077	0.050	11.184	0.017	0.017	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.789	0.899	15.047	0.324	0.324	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.791	0.877	17.023	0.218	0.218	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.036	0.031	12.743	0.036	0.036	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.013	-0.023	13.226	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.037	-0.023	15.032	0.044	0.044	0.000	0.000	0.000	0.000
159	A	163	PHE	0	0.042	0.011	18.435	0.028	0.028	0.000	0.000	0.000	0.000
160	A	164	GLN	0	0.015	-0.010	14.493	0.059	0.059	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.013	0.003	16.360	0.034	0.034	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.025	-0.032	17.623	0.038	0.038	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.028	-0.012	18.979	0.038	0.038	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.013	-0.021	16.691	0.053	0.053	0.000	0.000	0.000	0.000
165	A	169	ILE	0	-0.064	-0.022	20.186	0.023	0.023	0.000	0.000	0.000	0.000
166	A	170	PRO	0	0.000	-0.009	23.054	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	GLY	0	-0.036	-0.017	25.927	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.038	-0.031	25.048	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	GLN	0	-0.035	-0.012	26.614	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.010	0.019	27.875	0.005	0.005	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.968	-0.982	29.188	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	176	GLN	0	-0.040	-0.031	29.051	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.026	-0.016	25.748	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.822	-0.876	28.393	-0.090	-0.090	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.021	-0.005	20.467	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	180	PHE	0	-0.015	-0.015	26.400	0.007	0.007	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.014	-0.024	21.702	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.022	-0.046	23.370	0.011	0.011	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.756	0.879	21.294	0.276	0.276	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.008	-0.012	24.144	0.014	0.014	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.874	0.955	27.136	0.152	0.152	0.000	0.000	0.000	0.000
182	A	186	GLN	0	-0.020	-0.004	28.936	0.012	0.012	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.858	0.910	28.706	0.076	0.076	0.000	0.000	0.000	0.000
184	A	188	PHE	0	0.011	0.000	26.814	0.006	0.006	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.006	-0.008	28.957	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.051	-0.019	23.932	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	THR	0	-0.005	-0.019	27.371	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.048	-0.002	22.992	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.037	0.001	23.402	0.012	0.012	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.903	-0.939	24.378	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	195	PHE	0	-0.024	-0.028	21.684	0.014	0.014	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.770	-0.854	15.616	-0.093	-0.093	0.000	0.000	0.000	0.000
193	A	197	ILE	0	0.036	0.008	13.406	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	198	ALA	0	-0.009	0.013	17.938	0.015	0.015	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.040	-0.019	18.525	0.002	0.002	0.000	0.000	0.000	0.000
196	A	200	GLN	0	0.019	0.006	22.162	0.022	0.022	0.000	0.000	0.000	0.000
197	A	201	PRO	0	0.003	-0.008	24.282	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	202	ASP	-1	-0.891	-0.940	25.122	-0.084	-0.084	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.019	0.000	21.982	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.841	0.935	19.126	0.077	0.077	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.041	0.024	20.591	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	206	TYR	0	-0.028	-0.038	20.427	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	207	PHE	0	0.028	-0.011	16.471	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.919	-0.940	17.511	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.014	-0.008	18.959	0.008	0.008	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.031	-0.009	16.996	0.006	0.006	0.000	0.000	0.000	0.000
207	A	211	ILE	0	0.042	0.009	13.496	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.041	-0.026	15.776	0.022	0.022	0.000	0.000	0.000	0.000
209	A	213	GLN	0	-0.017	-0.017	18.532	0.010	0.010	0.000	0.000	0.000	0.000
210	A	214	ILE	0	0.007	0.004	12.724	0.017	0.017	0.000	0.000	0.000	0.000
211	A	215	GLN	0	0.011	0.009	14.830	0.005	0.005	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.019	-0.022	16.092	0.013	0.013	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.038	-0.009	19.100	0.011	0.011	0.000	0.000	0.000	0.000
214	A	218	PHE	0	0.003	0.001	15.083	0.004	0.004	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.030	0.000	16.376	0.021	0.021	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.783	0.893	18.463	0.069	0.069	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.820	-0.895	15.789	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.052	0.020	11.457	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	223	VAL	0	0.010	0.000	9.242	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	224	ASN	0	-0.005	-0.013	10.139	-0.115	-0.115	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.008	0.002	11.697	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.842	-0.910	6.176	0.018	0.018	0.000	0.000	0.000	0.000
223	A	227	PHE	0	-0.026	-0.018	7.748	-0.194	-0.194	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.006	-0.008	9.519	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.017	-0.019	7.973	0.030	0.030	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.922	-0.949	4.039	-3.177	-2.947	0.000	-0.061	-0.169	0.000
227	A	231	ILE	0	-0.037	-0.018	8.178	0.079	0.079	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.015	-0.007	11.780	0.064	0.064	0.000	0.000	0.000	0.000
229	A	233	ASP	-1	-0.689	-0.834	8.008	-0.909	-0.909	0.000	0.000	0.000	0.000
230	A	234	ALA	0	-0.014	0.009	11.092	0.070	0.070	0.000	0.000	0.000	0.000
231	A	235	PHE	0	-0.031	-0.024	12.569	0.093	0.093	0.000	0.000	0.000	0.000
232	A	236	LEU	0	-0.015	-0.003	13.884	0.051	0.051	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.005	-0.004	12.425	0.059	0.059	0.000	0.000	0.000	0.000
234	A	238	SER	0	-0.051	-0.045	15.506	0.050	0.050	0.000	0.000	0.000	0.000
235	A	239	TYR	0	-0.063	-0.049	18.003	0.051	0.051	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.014	0.025	18.228	0.029	0.029	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.002	0.017	19.640	0.015	0.015	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.008	-0.015	23.013	0.021	0.021	0.000	0.000	0.000	0.000
239	A	243	HIS	0	0.026	0.002	21.169	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.012	0.015	19.931	0.010	0.010	0.000	0.000	0.000	0.000
241	A	245	PRO	0	-0.013	0.003	22.763	0.013	0.013	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.019	-0.008	23.273	0.007	0.007	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.005	0.007	25.231	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.037	0.043	21.753	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.052	0.017	22.661	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	250	GLN	0	-0.093	-0.050	24.110	0.008	0.008	0.000	0.000	0.000	0.000
247	A	251	LEU	0	0.030	0.016	19.128	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.022	0.008	19.249	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.016	-0.003	19.760	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.768	0.851	21.562	0.135	0.135	0.000	0.000	0.000	0.000
251	A	255	ILE	0	0.030	0.018	15.046	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	256	TYR	0	-0.016	-0.012	17.081	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.804	-0.878	18.656	-0.136	-0.136	0.000	0.000	0.000	0.000
254	A	258	TYR	0	0.030	0.012	14.271	0.023	0.023	0.000	0.000	0.000	0.000
255	A	259	VAL	0	0.012	0.008	13.588	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.021	-0.031	15.738	0.019	0.019	0.000	0.000	0.000	0.000
257	A	261	GLN	0	-0.087	-0.051	18.755	0.008	0.008	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.006	0.000	14.458	0.007	0.007	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.064	-0.010	15.433	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.067	-0.043	17.809	0.024	0.024	0.000	0.000	0.000	0.000
261	A	265	ASN	0	-0.022	0.003	20.832	0.016	0.016	0.000	0.000	0.000	0.000
262	A	266	GLU	-1	-0.885	-0.948	21.863	-0.126	-0.126	0.000	0.000	0.000	0.000
263	A	267	ALA	0	0.028	0.027	20.541	0.007	0.007	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.023	0.012	22.700	0.003	0.003	0.000	0.000	0.000	0.000
265	A	269	ASN	0	-0.020	-0.030	23.230	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.001	0.002	25.266	0.001	0.001	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.818	0.916	26.123	0.131	0.131	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.730	-0.877	25.571	-0.147	-0.147	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.825	-0.887	23.621	-0.169	-0.169	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.026	0.016	20.664	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	275	ILE	0	-0.045	-0.008	21.016	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.845	0.896	21.465	0.163	0.163	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.021	0.029	16.034	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	278	ILE	0	0.007	0.021	16.870	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	279	VAL	0	-0.049	-0.026	17.161	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	280	HIS	0	0.001	-0.009	16.607	0.013	0.013	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.035	-0.040	11.931	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	282	LEU	0	0.037	0.009	8.207	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	283	TYR	0	-0.044	-0.017	12.799	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.814	-0.878	15.978	-0.273	-0.273	0.000	0.000	0.000	0.000
281	A	285	GLN	0	-0.048	-0.030	11.501	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.027	0.020	10.872	-0.147	-0.147	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.783	-0.891	11.435	-0.303	-0.303	0.000	0.000	0.000	0.000
284	A	288	ARG	1	0.842	0.921	11.359	0.177	0.177	0.000	0.000	0.000	0.000
285	A	289	PRO	0	0.048	0.019	8.699	0.035	0.035	0.000	0.000	0.000	0.000
286	A	290	VAL	0	-0.024	-0.001	10.891	0.103	0.103	0.000	0.000	0.000	0.000

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