FMO DATABASE

FMODB ID: YV5K2

Calculation Name: 1T33-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T33

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZQN9

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2506182.311342
FMO2-HF: Nuclear repulsion	2419715.068154
FMO2-HF: Total energy	-86467.243189
FMO2-MP2: Total energy	-86719.253056

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:1:MET)

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

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.
-7.676	-1.377	15.73	-6.583	-15.448	-0.017

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.087 / q_NPA : 0.038

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	ILE	0	0.026	0.013	3.578	-2.680	-0.572	-0.007	-1.146	-0.956	0.001
4	A	4	PRO	0	-0.013	-0.010	5.696	-0.538	-0.538	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.026	0.001	6.606	0.172	0.172	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.034	0.017	8.604	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.009	-0.003	12.027	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.098	0.033	11.825	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.957	0.972	12.324	0.241	0.241	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.018	0.013	11.183	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.896	-0.957	7.284	-0.828	-0.828	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.025	0.028	7.696	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.011	0.004	9.457	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.867	0.944	3.289	2.619	3.267	0.018	-0.195	-0.472	0.001
15	A	15	SER	0	0.023	-0.001	5.346	-0.210	-0.210	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.020	-0.011	6.336	0.077	0.077	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.015	-0.016	7.907	0.080	0.080	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.009	0.009	2.295	0.957	-1.255	4.509	-0.284	-2.013	0.000
19	A	19	ALA	0	0.009	0.017	5.771	0.167	0.167	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.005	-0.001	8.751	0.081	0.081	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.015	0.002	7.350	0.073	0.073	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.009	0.008	6.566	0.098	0.098	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.047	-0.013	9.546	0.071	0.071	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.006	-0.012	12.718	0.045	0.045	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.007	-0.004	8.444	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.002	0.003	12.697	0.037	0.037	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.894	-0.934	14.138	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.032	-0.027	16.496	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.004	0.006	15.253	0.014	0.014	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.010	-0.012	12.209	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.015	0.006	15.972	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.002	0.027	14.654	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.029	-0.047	16.222	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.082	0.018	13.045	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.858	0.913	15.084	0.083	0.083	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.791	-0.855	17.347	-0.122	-0.122	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.015	0.016	10.576	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.013	-0.011	13.340	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.019	-0.015	14.521	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.044	-0.013	14.126	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.012	0.002	11.765	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.009	0.010	13.571	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.056	-0.026	11.868	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.014	0.004	15.238	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.048	0.007	14.740	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.003	-0.002	14.835	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.017	-0.008	12.101	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.010	0.007	9.832	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.007	-0.001	10.137	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.044	-0.016	11.439	0.048	0.048	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.007	-0.006	6.805	0.023	0.023	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.027	-0.028	2.850	-0.851	-0.322	0.091	-0.123	-0.498	0.001
53	A	53	GLY	0	0.030	0.040	7.550	0.202	0.202	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.052	-0.071	9.246	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.873	0.934	9.425	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.834	-0.944	9.882	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.857	-0.881	5.722	0.426	0.426	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.053	-0.025	4.889	-0.337	-0.247	-0.001	-0.002	-0.087	0.000
59	A	59	TYR	0	-0.019	-0.041	6.003	-0.149	-0.149	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.032	0.015	4.505	-0.106	0.029	-0.001	-0.011	-0.123	0.000
61	A	61	ALA	0	-0.024	-0.009	2.342	-1.565	-0.200	1.775	-0.980	-2.159	0.004
62	A	62	CYS	0	-0.053	-0.018	2.882	-1.801	0.092	0.741	-0.900	-1.734	-0.014
63	A	63	ALA	0	0.033	0.021	4.825	0.170	0.256	-0.001	-0.008	-0.077	0.000
64	A	64	GLN	0	-0.069	-0.056	1.981	-0.846	-1.838	7.514	-2.134	-4.388	-0.003
65	A	65	TRP	0	0.026	0.000	2.498	-2.067	0.205	1.042	-0.898	-2.417	-0.006
66	A	66	ILE	0	-0.034	-0.018	4.116	-0.411	-0.550	0.045	0.248	-0.155	0.000
67	A	67	ALA	0	-0.006	0.007	7.023	-0.137	-0.137	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.811	-0.908	4.194	-0.450	-0.001	0.006	-0.147	-0.307	-0.001
69	A	69	PHE	0	-0.024	-0.017	7.395	-0.239	-0.239	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.004	-0.021	9.340	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.044	0.021	10.805	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.893	-0.939	10.959	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.884	0.957	12.799	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.029	-0.015	15.310	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.839	0.915	14.723	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.010	-0.017	16.779	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.027	-0.017	20.179	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.098	0.050	18.749	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.824	-0.896	19.500	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.850	0.921	22.009	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.063	0.026	24.002	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.842	-0.919	22.456	0.081	0.081	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.840	0.915	23.533	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.053	-0.010	27.705	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.016	-0.008	26.422	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.092	-0.026	29.622	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.002	-0.013	31.512	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.022	-0.017	34.979	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.004	-0.006	37.761	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.029	-0.005	33.656	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.836	-0.916	35.479	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.901	0.940	35.458	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.877	-0.943	36.324	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	0.014	32.792	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.057	-0.022	31.541	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.815	0.881	31.094	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.879	-0.946	31.618	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.061	-0.016	25.242	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.022	0.007	26.815	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.042	0.027	27.374	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.032	-0.013	24.700	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.008	0.022	22.994	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	CYS	0	0.006	-0.007	23.101	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.941	0.965	24.926	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.061	-0.055	20.460	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.016	0.003	20.023	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.032	0.020	21.225	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	MET	0	0.004	0.035	21.752	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.013	0.012	15.332	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.026	-0.031	18.429	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.045	-0.033	20.557	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.010	0.008	17.690	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.762	-0.904	18.685	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.944	-0.959	14.803	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.044	0.025	13.674	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.020	-0.005	14.820	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.032	-0.007	12.471	0.028	0.028	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.045	0.044	10.295	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.024	0.007	12.189	0.023	0.023	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.813	0.931	15.017	0.079	0.079	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.005	-0.009	9.411	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.017	0.002	11.875	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.007	-0.011	14.667	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.895	0.957	15.025	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.764	-0.861	12.984	0.170	0.170	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.019	-0.006	16.416	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.047	-0.022	19.018	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.068	-0.029	18.692	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.011	0.013	16.269	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.024	-0.028	12.675	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.020	-0.003	10.049	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.016	-0.011	8.721	0.056	0.056	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.007	-0.003	9.786	0.035	0.035	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.064	-0.036	12.096	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.010	0.016	4.578	-0.065	0.002	-0.001	-0.003	-0.062	0.000
136	A	136	VAL	0	0.001	-0.010	9.105	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.055	-0.021	10.550	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.866	-0.928	11.758	0.399	0.399	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.026	0.000	7.053	0.060	0.060	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.039	-0.016	11.208	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.031	-0.008	14.024	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.859	-0.920	16.063	0.146	0.146	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.011	0.000	15.412	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.023	0.012	17.985	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.049	0.032	19.806	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.005	0.006	21.575	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.040	-0.030	21.527	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.006	0.005	22.721	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.031	-0.012	25.802	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.867	0.923	26.249	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.027	-0.006	26.544	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.010	-0.011	29.674	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.021	-0.003	31.668	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.008	-0.005	32.750	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.044	-0.024	34.179	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.039	-0.029	36.039	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.019	0.027	37.372	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.079	-0.034	36.194	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.801	-0.903	33.903	0.063	0.063	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.022	-0.004	29.732	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.077	-0.048	29.702	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.776	-0.828	31.066	0.056	0.056	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.069	0.010	30.857	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.843	0.877	31.723	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.025	0.041	31.762	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.033	0.018	26.516	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.036	-0.024	28.640	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.031	-0.021	30.857	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.009	-0.003	26.876	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.027	-0.019	23.177	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.023	-0.007	27.513	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.002	-0.002	28.580	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.002	0.002	23.493	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.006	0.004	25.796	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.865	-0.920	27.459	0.021	0.021	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.021	-0.010	23.766	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.005	-0.018	21.056	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.015	0.028	24.207	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.013	0.001	26.140	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.806	0.909	17.265	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.011	-0.024	20.470	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.005	0.015	23.619	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.841	0.917	22.239	0.028	0.028	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.879	-0.943	26.252	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.062	-0.035	28.448	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.034	0.014	28.752	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.002	0.025	26.939	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.003	0.006	31.206	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.846	0.927	33.970	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.036	-0.042	33.303	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.020	0.004	35.267	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	TRP	0	-0.040	-0.023	30.857	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.019	0.010	31.401	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.010	-0.016	26.438	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.003	-0.002	24.379	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.794	-0.890	26.769	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.913	-0.967	27.128	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.856	-0.925	28.619	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.759	0.866	30.062	0.023	0.023	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.004	0.007	26.916	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.924	-0.964	28.734	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.027	-0.011	31.766	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.007	0.009	27.850	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.014	0.000	29.271	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.008	0.016	30.877	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.045	-0.031	33.347	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.030	0.007	29.035	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.037	-0.032	32.366	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.058	-0.019	33.663	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.051	-0.052	34.419	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.036	0.013	29.748	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.790	-0.863	34.286	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.058	-0.027	37.257	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.006	-0.004	34.876	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.000	0.004	33.311	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.015	0.005	37.229	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.028	-0.007	40.647	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.034	-0.022	36.125	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.038	-0.019	39.896	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.073	-0.013	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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