FMO DATABASE

FMODB ID: 53V9Z

Calculation Name: 3MSQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MSQ

Chain ID: A

ChEMBL ID:

UniProt ID: B2J5W7

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2615116.640805
FMO2-HF: Nuclear repulsion	2529464.577432
FMO2-HF: Total energy	-85652.063373
FMO2-MP2: Total energy	-85903.039387

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
0.044000000000001	1.472	-0.01	-0.693	-0.726	0.002

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.006

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	8	ASN	0	-0.007	-0.003	3.928	1.014	2.442	-0.010	-0.693	-0.726	0.002
4	A	9	ASN	0	0.078	0.014	6.567	-0.207	-0.207	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.877	-0.927	8.988	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.899	0.944	10.361	0.798	0.798	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.053	0.038	11.659	0.030	0.030	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.004	-0.002	13.404	0.058	0.058	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.010	-0.017	14.101	0.028	0.028	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.035	0.025	16.076	0.033	0.033	0.000	0.000	0.000	0.000
11	A	16	TYR	0	0.005	0.005	17.735	0.035	0.035	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.006	-0.002	18.784	0.027	0.027	0.000	0.000	0.000	0.000
13	A	18	GLN	0	0.010	0.015	20.487	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	19	PHE	0	0.006	0.005	21.790	0.022	0.022	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.027	-0.006	22.964	0.019	0.019	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.019	0.012	25.281	0.012	0.012	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.042	-0.025	25.978	0.010	0.010	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.074	-0.072	26.946	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.011	0.020	29.627	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.006	0.014	30.776	0.012	0.012	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.872	0.924	34.089	0.092	0.092	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.018	-0.007	31.659	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	28	GLY	0	-0.006	-0.008	33.738	0.008	0.008	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.897	-0.934	34.564	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.033	0.035	31.676	0.002	0.002	0.000	0.000	0.000	0.000
26	A	31	ASN	0	-0.062	-0.061	29.797	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.003	-0.005	28.369	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.862	-0.938	26.154	-0.178	-0.178	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.964	0.992	24.659	0.130	0.130	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.015	-0.011	22.728	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.009	-0.002	21.295	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.869	-0.931	19.973	-0.301	-0.301	0.000	0.000	0.000	0.000
33	A	38	PHE	0	-0.028	-0.021	17.290	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.850	-0.974	16.888	-0.326	-0.326	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.825	-0.895	15.473	-0.443	-0.443	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.040	0.004	14.037	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.001	0.001	12.414	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.779	-0.849	10.790	-0.707	-0.707	0.000	0.000	0.000	0.000
39	A	44	GLN	0	-0.067	-0.045	7.829	-0.332	-0.332	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.080	-0.068	6.413	-0.632	-0.632	0.000	0.000	0.000	0.000
41	A	46	GLN	0	0.038	0.014	4.937	0.017	0.017	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.019	-0.013	6.338	0.080	0.080	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.014	0.018	8.702	0.090	0.090	0.000	0.000	0.000	0.000
44	A	49	GLN	0	0.004	-0.005	5.975	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.023	0.004	8.273	0.162	0.162	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.010	0.015	10.172	0.057	0.057	0.000	0.000	0.000	0.000
47	A	52	VAL	0	-0.015	-0.006	11.313	0.048	0.048	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.903	-0.955	9.312	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.923	-0.978	12.787	0.091	0.091	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.032	-0.014	15.730	0.015	0.015	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.902	0.944	14.810	0.084	0.084	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.866	0.959	14.901	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.037	-0.003	19.166	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.009	-0.008	22.410	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.870	-0.952	24.524	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.005	0.007	20.094	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.027	0.003	19.341	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.009	0.022	21.400	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.022	0.011	23.077	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	PHE	0	-0.041	-0.031	15.861	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.099	-0.054	20.397	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.865	-0.922	22.361	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.866	0.954	16.394	0.164	0.164	0.000	0.000	0.000	0.000
64	A	69	TRP	0	0.007	0.024	22.795	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.000	-0.015	23.240	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.049	-0.007	26.880	0.008	0.008	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.002	-0.004	30.335	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.046	-0.023	33.397	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	PHE	0	0.017	0.002	33.188	0.006	0.006	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.002	-0.003	37.889	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.047	0.001	38.247	0.003	0.003	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.914	-0.963	41.326	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.896	-0.952	43.472	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.033	-0.001	38.162	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.004	-0.013	42.850	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.877	0.946	45.454	0.043	0.043	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.013	0.029	42.549	0.002	0.002	0.000	0.000	0.000	0.000
78	A	83	PRO	0	-0.001	-0.015	46.587	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.788	-0.871	46.891	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	85	GLY	0	-0.003	-0.004	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.053	-0.021	43.031	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.025	0.005	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.002	-0.013	39.509	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	89	HIS	0	-0.018	0.006	40.745	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.008	-0.013	40.544	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.033	-0.010	33.520	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.029	0.005	39.131	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.797	0.881	41.418	0.039	0.039	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.867	-0.927	38.152	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	95	MET	0	-0.043	-0.004	34.983	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.867	0.946	39.822	0.051	0.051	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.017	0.005	43.158	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.875	0.945	33.410	0.087	0.087	0.000	0.000	0.000	0.000
94	A	99	GLY	0	-0.015	-0.025	38.436	0.001	0.001	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.067	-0.044	32.491	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.800	-0.882	34.569	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.006	0.015	30.380	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.103	-0.062	31.287	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.007	-0.016	31.516	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.036	-0.018	25.427	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.953	0.993	22.079	0.276	0.276	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.955	0.976	23.978	0.133	0.133	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.018	-0.001	17.965	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.016	-0.006	19.089	0.019	0.019	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.010	-0.013	18.498	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.002	-0.006	13.890	0.035	0.035	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.871	-0.914	10.918	-0.621	-0.621	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.817	-0.927	12.816	-0.154	-0.154	0.000	0.000	0.000	0.000
109	A	114	ILE	0	0.036	0.026	8.639	0.055	0.055	0.000	0.000	0.000	0.000
110	A	115	SER	0	-0.013	-0.032	13.079	0.077	0.077	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.054	-0.034	15.915	0.043	0.043	0.000	0.000	0.000	0.000
112	A	117	LEU	0	0.024	0.012	15.111	0.029	0.029	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.786	0.880	15.604	0.519	0.519	0.000	0.000	0.000	0.000
114	A	119	MET	0	0.007	0.018	18.480	0.031	0.031	0.000	0.000	0.000	0.000
115	A	120	LEU	0	0.033	0.049	21.081	0.018	0.018	0.000	0.000	0.000	0.000
116	A	121	TRP	0	0.006	0.021	20.711	0.029	0.029	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.787	0.893	19.839	0.305	0.305	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.080	-0.067	24.484	0.013	0.013	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.019	-0.033	25.577	0.015	0.015	0.000	0.000	0.000	0.000
120	A	125	HIS	1	0.934	0.978	25.159	0.149	0.149	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.840	-0.931	27.327	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	127	ILE	0	0.013	0.013	30.670	0.007	0.007	0.000	0.000	0.000	0.000
123	A	128	TYR	0	0.011	0.003	24.893	0.004	0.004	0.000	0.000	0.000	0.000
124	A	129	HIS	1	0.865	0.926	30.872	0.083	0.083	0.000	0.000	0.000	0.000
125	A	130	VAL	0	0.039	0.029	33.175	0.005	0.005	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.013	0.000	33.586	0.005	0.005	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.005	-0.008	31.921	0.005	0.005	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.054	-0.006	34.046	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	PHE	0	-0.042	-0.013	32.708	0.002	0.002	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.850	-0.926	35.717	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	136	THR	0	0.004	-0.011	34.952	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	ASN	0	-0.039	-0.007	34.890	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.067	0.012	32.195	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	PHE	0	0.008	-0.009	32.282	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.041	0.041	33.189	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.892	-0.956	28.741	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.055	-0.033	27.635	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.022	0.012	28.750	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	LEU	0	0.003	0.002	28.183	0.004	0.004	0.000	0.000	0.000	0.000
140	A	145	GLN	0	0.019	0.007	23.635	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.005	0.010	24.934	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.015	0.005	26.735	0.005	0.005	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.012	-0.025	20.714	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	LEU	0	-0.013	-0.013	20.140	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	ALA	0	-0.033	-0.006	22.714	0.008	0.008	0.000	0.000	0.000	0.000
146	A	151	GLN	0	-0.050	-0.009	24.975	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	THR	0	-0.019	-0.023	20.540	0.012	0.012	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.027	0.019	17.780	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.040	0.032	15.887	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	155	PRO	0	0.026	0.001	12.516	0.027	0.027	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.034	0.016	15.462	0.026	0.026	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.066	0.030	18.548	0.017	0.017	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.003	0.004	17.093	0.018	0.018	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.050	-0.018	16.723	0.012	0.012	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.013	-0.012	19.995	0.014	0.014	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.021	0.014	22.938	0.013	0.013	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.045	-0.021	21.877	0.014	0.014	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.015	0.007	23.776	0.007	0.007	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.042	0.025	25.354	0.007	0.007	0.000	0.000	0.000	0.000
160	A	165	MET	0	-0.023	-0.018	26.102	0.009	0.009	0.000	0.000	0.000	0.000
161	A	166	VAL	0	0.011	0.034	26.106	0.007	0.007	0.000	0.000	0.000	0.000
162	A	167	MET	0	0.004	0.009	28.171	0.003	0.003	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.039	-0.007	30.980	0.004	0.004	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.062	-0.057	31.916	0.004	0.004	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.021	-0.011	30.359	0.004	0.004	0.000	0.000	0.000	0.000
166	A	171	TYR	0	0.001	-0.009	31.787	0.004	0.004	0.000	0.000	0.000	0.000
167	A	172	GLN	0	-0.021	0.002	36.213	0.005	0.005	0.000	0.000	0.000	0.000
168	A	173	PRO	0	0.063	0.031	37.603	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.033	-0.017	38.570	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	ASN	0	-0.046	-0.020	38.433	0.005	0.005	0.000	0.000	0.000	0.000
171	A	176	PHE	0	0.059	0.025	32.319	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.980	0.985	36.371	0.025	0.025	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.013	0.004	38.251	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.032	0.031	31.180	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	MET	0	0.009	-0.005	30.747	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.055	-0.023	34.544	0.004	0.004	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.792	-0.909	33.970	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	183	ILE	0	-0.011	-0.007	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.044	-0.022	31.013	0.002	0.002	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.793	0.898	33.144	0.046	0.046	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.053	0.016	31.288	0.002	0.002	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.013	0.010	24.729	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.939	0.974	29.773	0.025	0.025	0.000	0.000	0.000	0.000
184	A	189	VAL	0	-0.006	-0.011	32.850	0.003	0.003	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.024	0.037	29.323	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.031	-0.039	28.831	0.002	0.002	0.000	0.000	0.000	0.000
187	A	192	HIS	0	-0.081	-0.025	29.823	0.006	0.006	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.001	0.011	31.138	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	PRO	0	-0.041	-0.011	29.981	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.028	0.013	29.267	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.899	0.949	24.523	0.027	0.027	0.000	0.000	0.000	0.000
192	A	197	LEU	0	0.017	0.007	26.725	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.010	-0.015	21.136	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.012	0.000	24.716	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.050	-0.020	26.171	0.009	0.009	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.857	0.935	28.675	0.041	0.041	0.000	0.000	0.000	0.000
197	A	202	TRP	0	0.025	-0.019	28.140	0.007	0.007	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.808	-0.895	32.390	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.001	-0.006	33.688	0.001	0.001	0.000	0.000	0.000	0.000
200	A	205	LEU	0	-0.023	-0.020	33.830	0.004	0.004	0.000	0.000	0.000	0.000
201	A	206	TRP	0	0.039	0.017	34.678	0.002	0.002	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.891	-0.940	39.118	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.014	0.004	39.697	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	GLN	0	-0.001	-0.001	41.270	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	210	VAL	0	0.064	0.023	38.681	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.025	-0.019	39.834	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.838	-0.912	41.458	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	213	ILE	0	-0.006	-0.001	35.580	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.860	0.914	36.829	0.041	0.041	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.938	-0.962	37.581	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.879	0.947	36.685	0.030	0.030	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.066	-0.027	31.538	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.041	0.024	33.848	0.002	0.002	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.024	-0.038	34.452	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.055	-0.007	36.074	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.002	0.003	35.825	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)