FMO DATABASE

FMODB ID: VQ311

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2512442.488648
FMO2-HF: Nuclear repulsion	2425974.838676
FMO2-HF: Total energy	-86467.649972
FMO2-MP2: Total energy	-86719.596629

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.
-8.231	-0.775	12.478	-6.103	-13.831	-0.013

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 : 0.077 / q_NPA : 0.032

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	0.009	-0.002	3.070	-3.562	-1.360	0.113	-1.205	-1.110	-0.002
4	A	4	PRO	0	0.020	0.011	5.048	-0.729	-0.729	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.036	-0.003	6.033	0.204	0.204	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.021	0.009	8.325	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.002	-0.005	11.651	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.089	0.033	11.854	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.946	0.971	12.220	0.243	0.243	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.049	0.023	11.128	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.873	-0.924	7.407	-0.771	-0.771	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.032	0.033	7.565	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.000	0.000	9.648	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.786	0.897	3.193	3.063	3.900	0.043	-0.272	-0.607	0.001
15	A	15	SER	0	0.015	-0.031	5.310	-0.259	-0.259	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.025	-0.008	6.247	0.061	0.061	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.020	-0.017	7.820	0.073	0.073	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.005	0.009	2.357	0.626	-0.957	3.584	-0.245	-1.757	0.000
19	A	19	ALA	0	0.010	0.008	6.056	0.169	0.169	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.002	0.000	9.046	0.087	0.087	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.005	-0.007	7.745	0.081	0.081	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.024	0.007	6.598	0.103	0.103	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.034	0.000	9.761	0.079	0.079	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.006	-0.007	13.033	0.051	0.051	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.014	-0.020	8.935	0.046	0.046	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.018	0.013	13.172	0.041	0.041	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.855	-0.915	14.493	-0.073	-0.073	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.031	-0.022	16.841	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.006	0.012	14.946	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.022	12.297	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.018	0.018	15.966	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.004	0.022	15.089	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.033	-0.052	16.367	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.070	0.013	13.315	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.858	0.911	15.337	0.128	0.128	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.793	-0.847	17.513	-0.171	-0.171	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.006	0.010	10.922	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.001	-0.004	13.531	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.008	-0.002	14.637	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.037	-0.007	14.375	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.014	0.000	11.937	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.003	0.012	13.703	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.067	-0.043	12.082	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.006	-0.002	15.431	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.042	0.006	14.875	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.013	0.008	14.586	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.008	-0.004	12.121	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.006	0.007	9.728	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.004	-0.002	10.044	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.048	-0.017	11.568	0.054	0.054	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.012	-0.001	6.905	0.047	0.047	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.005	-0.010	2.828	-1.103	-0.567	0.094	-0.128	-0.502	0.001
53	A	53	GLY	0	0.041	0.046	7.648	0.249	0.249	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.063	-0.083	9.400	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.822	0.903	9.627	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.768	-0.901	10.150	-0.177	-0.177	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.860	-0.880	6.083	0.263	0.263	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	-0.011	5.173	-0.379	-0.315	-0.001	-0.002	-0.061	0.000
59	A	59	TYR	0	-0.024	-0.037	6.360	-0.156	-0.156	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.025	0.010	4.202	-0.100	0.042	-0.001	-0.014	-0.127	0.000
61	A	61	ALA	0	-0.034	-0.019	2.312	-1.263	-0.161	1.238	-0.657	-1.683	0.002
62	A	62	CYS	0	-0.057	-0.023	2.753	-2.362	-0.691	0.526	-0.837	-1.359	-0.011
63	A	63	ALA	0	0.024	0.021	5.060	0.163	0.247	-0.001	-0.006	-0.077	0.000
64	A	64	GLN	0	-0.061	-0.047	1.958	-1.565	-1.828	6.084	-1.785	-4.036	0.002
65	A	65	TRP	0	0.025	0.005	2.342	-1.571	0.447	0.777	-0.801	-1.993	-0.005
66	A	66	ILE	0	-0.016	-0.013	4.038	-0.244	-0.129	0.016	-0.007	-0.124	0.000
67	A	67	ALA	0	0.006	0.012	7.152	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.802	-0.894	4.577	0.898	1.358	0.007	-0.139	-0.329	-0.001
69	A	69	PHE	0	-0.009	-0.006	7.379	-0.267	-0.267	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.001	-0.006	9.246	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.059	0.028	10.837	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.854	-0.921	11.434	0.068	0.068	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.772	0.897	12.639	-0.165	-0.165	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.008	0.000	15.566	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.822	0.908	15.232	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.003	-0.013	17.242	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.038	-0.015	20.178	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.084	0.031	19.070	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.819	-0.889	20.107	0.067	0.067	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.882	0.941	22.443	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.042	0.034	23.975	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.809	-0.901	22.606	0.113	0.113	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.775	0.879	23.661	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.027	0.010	28.069	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.029	-0.018	26.508	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.050	-0.005	29.408	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.047	-0.039	31.267	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.028	-0.022	34.898	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.012	-0.007	37.910	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.017	0.003	33.769	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.836	-0.914	35.811	0.033	0.033	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.904	0.954	35.285	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.889	-0.947	36.193	0.031	0.031	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.007	-0.009	32.754	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.050	-0.019	31.423	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.797	0.873	31.110	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.834	-0.922	31.768	0.029	0.029	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.073	-0.023	25.292	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.028	0.007	26.786	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.051	0.036	27.386	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.027	-0.007	25.007	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.000	0.010	23.170	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.011	-0.008	23.375	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.889	0.946	25.127	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.062	-0.049	20.675	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.010	-0.004	20.173	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.040	0.023	21.195	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.024	0.001	21.493	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.010	0.019	15.107	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.026	-0.008	18.242	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.041	-0.030	20.522	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.043	-0.021	17.637	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.748	-0.885	19.025	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.903	-0.930	14.632	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.023	0.004	13.735	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.014	0.001	14.822	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.027	-0.004	12.919	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.051	0.037	10.330	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.022	0.008	12.293	0.021	0.021	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.796	0.921	15.456	0.121	0.121	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.004	-0.001	9.627	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.015	0.001	11.786	0.019	0.019	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.002	-0.016	14.780	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.853	0.923	14.358	0.063	0.063	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.741	-0.834	12.950	0.076	0.076	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.025	-0.017	16.369	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.041	-0.022	19.143	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.075	-0.034	18.471	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.009	0.015	16.415	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.032	-0.033	12.501	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.032	-0.004	9.777	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.029	-0.012	8.781	0.052	0.052	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.005	-0.018	9.812	0.033	0.033	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.084	-0.042	11.898	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.002	0.013	4.480	-0.059	0.012	-0.001	-0.005	-0.066	0.000
136	A	136	VAL	0	0.007	-0.007	9.210	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.010	0.000	10.776	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.876	-0.936	11.845	0.378	0.378	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.051	-0.020	7.291	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.042	-0.019	11.295	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.025	-0.007	13.944	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.846	-0.909	16.354	0.145	0.145	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.020	0.003	15.375	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.029	0.026	17.993	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.048	0.029	19.938	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.011	0.011	21.625	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.060	-0.056	20.995	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.012	-0.002	22.780	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.050	-0.030	25.828	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.851	0.903	26.126	-0.106	-0.106	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.024	0.002	26.548	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.017	-0.004	29.653	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.005	-0.006	31.682	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.015	-0.003	32.844	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.042	-0.026	34.320	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.009	-0.015	36.158	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.001	0.018	37.541	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.075	-0.031	36.055	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.799	-0.902	33.438	0.073	0.073	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.021	0.004	29.587	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.072	-0.047	29.249	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.773	-0.831	30.676	0.058	0.058	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.047	0.005	30.748	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.852	0.888	31.746	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.026	0.044	31.848	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.043	0.026	26.589	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.014	-0.012	28.729	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.031	-0.027	30.762	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.012	-0.009	26.985	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.027	-0.025	23.489	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.030	-0.016	27.641	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.007	-0.003	28.922	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.002	-0.001	23.798	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.015	0.007	25.909	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.871	-0.925	27.631	0.021	0.021	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.023	-0.014	23.504	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.012	-0.007	21.190	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.008	0.021	24.200	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.001	-0.003	26.154	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.794	0.884	17.410	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.008	-0.022	20.469	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.031	0.030	23.593	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.820	0.916	22.707	0.041	0.041	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.881	-0.948	26.268	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.079	-0.052	28.567	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.032	0.014	28.899	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.011	0.027	27.185	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.013	0.007	31.422	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.829	0.921	34.114	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.024	-0.038	33.534	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.031	-0.001	35.696	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	TRP	0	-0.018	-0.007	30.651	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.011	0.002	31.423	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.039	-0.024	26.539	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.014	0.006	24.323	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.794	-0.892	26.722	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.835	-0.913	26.788	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.837	-0.905	28.537	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.756	0.860	29.801	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.005	0.008	26.536	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.923	-0.969	28.362	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.026	-0.010	31.517	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.009	0.008	27.638	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.006	-0.019	29.084	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.013	0.004	30.682	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.038	-0.023	33.304	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.019	0.003	28.855	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.015	-0.017	32.163	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.049	-0.017	33.760	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.062	-0.044	34.166	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.033	0.009	29.736	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.781	-0.871	34.235	0.029	0.029	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.063	-0.027	37.100	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.017	-0.005	34.656	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.000	0.003	33.135	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.022	0.021	37.121	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.013	0.001	40.760	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.031	-0.024	36.081	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.031	-0.019	39.988	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.093	-0.030	41.579	-0.002	-0.002	0.000	0.000	0.000	0.000

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