FMO DATABASE

FMODB ID: N1MVQ

Calculation Name: 4NSP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NSP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N8Q3

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3064236.146325
FMO2-HF: Nuclear repulsion	2969952.95226
FMO2-HF: Total energy	-94283.194065
FMO2-MP2: Total energy	-94554.929529

3D Structure Molmil

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:13:THR)

Summations of interaction energy for fragment #1(A:13: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.
-17.789	-11.394	0.723	-3.544	-3.574	0.025

Interaction energy analysis for fragmet #1(A:13:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.028

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	15	SER	0	-0.023	-0.009	2.562	-10.675	-4.564	0.718	-3.466	-3.364	0.025
4	A	16	LEU	0	0.053	0.024	4.276	-1.753	-1.469	0.005	-0.078	-0.210	0.000
5	A	17	TRP	0	0.061	0.028	7.129	-0.327	-0.327	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.951	0.971	4.812	-2.380	-2.380	0.000	0.000	0.000	0.000
7	A	19	ARG	1	0.934	0.974	5.991	-2.454	-2.454	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.743	-0.832	10.454	0.164	0.164	0.000	0.000	0.000	0.000
9	A	21	GLN	0	-0.033	-0.022	11.703	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	22	ALA	0	-0.045	-0.021	12.528	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.842	0.885	14.281	-0.348	-0.348	0.000	0.000	0.000	0.000
12	A	24	LEU	0	0.014	0.006	16.317	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.892	0.935	15.716	-0.391	-0.391	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.033	-0.011	18.718	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	27	HIS	0	-0.052	-0.025	20.288	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	28	VAL	0	-0.027	-0.013	21.547	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	29	VAL	0	-0.048	-0.012	24.144	0.005	0.005	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.927	-0.970	26.789	0.109	0.109	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.955	0.966	28.552	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	32	ASP	-1	-0.769	-0.861	32.316	0.054	0.054	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.063	-0.060	32.830	0.006	0.006	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.805	-0.849	34.603	0.050	0.050	0.000	0.000	0.000	0.000
23	A	35	ALA	0	0.010	-0.005	38.056	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	36	TRP	0	0.070	0.025	36.010	0.000	0.000	0.000	0.000	0.000	0.000
25	A	37	GLN	0	0.011	-0.011	33.943	0.002	0.002	0.000	0.000	0.000	0.000
26	A	38	ARG	1	0.861	0.923	36.986	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.775	-0.865	41.984	0.022	0.022	0.000	0.000	0.000	0.000
28	A	40	PRO	0	-0.010	-0.006	43.694	0.000	0.000	0.000	0.000	0.000	0.000
29	A	41	ALA	0	-0.023	-0.016	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	42	PHE	0	-0.058	-0.023	39.113	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	43	SER	0	0.001	0.001	43.646	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.028	0.005	44.842	0.003	0.003	0.000	0.000	0.000	0.000
33	A	45	LEU	0	-0.091	-0.034	38.965	0.000	0.000	0.000	0.000	0.000	0.000
34	A	46	GLN	0	0.001	0.000	42.003	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.864	0.946	39.436	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.003	0.003	36.111	0.004	0.004	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.041	0.018	33.804	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	50	GLY	0	-0.043	-0.023	32.152	0.005	0.005	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.007	0.000	27.049	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.790	-0.868	27.549	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	53	VAL	0	-0.015	-0.013	22.519	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.029	-0.014	24.480	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	55	PHE	0	0.000	-0.005	19.889	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.005	0.003	25.189	0.019	0.019	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.864	0.908	27.205	0.137	0.137	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.037	0.031	26.270	0.011	0.011	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.846	-0.912	21.896	-0.246	-0.246	0.000	0.000	0.000	0.000
48	A	60	SER	0	0.010	0.007	17.630	0.011	0.011	0.000	0.000	0.000	0.000
49	A	61	VAL	0	0.002	0.004	18.488	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.906	0.960	19.940	0.198	0.198	0.000	0.000	0.000	0.000
51	A	63	ALA	0	0.015	-0.003	23.169	0.005	0.005	0.000	0.000	0.000	0.000
52	A	64	CYS	0	-0.018	0.003	25.028	0.003	0.003	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.033	0.014	24.900	0.003	0.003	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.023	-0.020	26.851	0.002	0.002	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.000	0.009	29.719	0.004	0.004	0.000	0.000	0.000	0.000
56	A	68	VAL	0	-0.032	-0.004	31.839	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	69	VAL	0	0.012	-0.007	34.818	0.004	0.004	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.021	-0.007	37.429	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	71	SER	0	0.017	-0.015	40.467	0.002	0.002	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.043	-0.022	41.575	0.000	0.000	0.000	0.000	0.000	0.000
61	A	73	PRO	0	0.045	0.022	44.087	0.001	0.001	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.795	-0.891	45.924	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.084	-0.032	40.639	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.896	-0.938	43.488	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.039	-0.030	40.112	0.002	0.002	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.015	-0.011	40.957	0.001	0.001	0.000	0.000	0.000	0.000
67	A	79	TYR	0	-0.029	-0.031	35.086	0.001	0.001	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.943	-0.979	36.584	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.792	-0.858	32.947	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	82	SER	0	0.001	-0.019	31.539	0.000	0.000	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.834	0.900	26.093	0.126	0.126	0.000	0.000	0.000	0.000
72	A	84	MET	0	0.010	0.012	27.976	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.026	-0.009	23.216	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	86	SER	0	-0.003	-0.022	21.250	0.007	0.007	0.000	0.000	0.000	0.000
75	A	87	LEU	0	0.004	0.021	17.986	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	88	THR	0	0.000	-0.023	15.920	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	89	ALA	0	0.006	0.028	12.590	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.028	0.005	8.036	0.086	0.086	0.000	0.000	0.000	0.000
79	A	91	TYR	0	0.052	0.027	10.614	0.106	0.106	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.000	-0.003	7.496	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	93	SER	0	0.053	0.022	10.706	0.127	0.127	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.015	-0.005	10.990	0.013	0.013	0.000	0.000	0.000	0.000
83	A	95	PHE	0	-0.036	-0.035	7.562	0.104	0.104	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.006	0.018	12.051	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.083	0.051	14.786	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	98	PHE	0	-0.015	-0.015	12.208	0.037	0.037	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.720	0.856	13.684	0.390	0.390	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.806	-0.917	16.046	-0.229	-0.229	0.000	0.000	0.000	0.000
89	A	101	VAL	0	0.012	0.006	18.879	0.013	0.013	0.000	0.000	0.000	0.000
90	A	102	PRO	0	-0.021	-0.001	17.620	0.019	0.019	0.000	0.000	0.000	0.000
91	A	103	PHE	0	0.016	-0.002	19.376	0.007	0.007	0.000	0.000	0.000	0.000
92	A	104	LEU	0	0.001	-0.006	23.156	0.012	0.012	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.028	-0.003	21.898	0.013	0.013	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.794	-0.879	24.817	-0.099	-0.099	0.000	0.000	0.000	0.000
95	A	107	LEU	0	-0.045	-0.020	26.769	0.006	0.006	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.005	0.003	28.283	0.007	0.007	0.000	0.000	0.000	0.000
97	A	109	GLN	0	-0.037	-0.026	25.751	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	110	GLN	0	0.065	0.012	30.090	0.008	0.008	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.046	-0.006	32.683	0.003	0.003	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.883	0.908	29.526	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.980	-0.978	32.242	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	114	LYS	1	0.815	0.918	34.654	0.052	0.052	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.895	-0.956	38.121	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.032	0.018	37.808	0.002	0.002	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.025	-0.006	39.101	0.003	0.003	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.004	-0.009	39.998	0.002	0.002	0.000	0.000	0.000	0.000
107	A	119	MET	0	-0.045	0.001	32.357	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	120	PRO	0	-0.034	-0.013	33.627	0.003	0.003	0.000	0.000	0.000	0.000
109	A	121	GLN	0	0.021	-0.013	35.172	0.000	0.000	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.009	-0.012	32.827	0.006	0.006	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.003	0.015	28.328	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	124	LEU	0	0.000	-0.004	30.614	0.007	0.007	0.000	0.000	0.000	0.000
113	A	125	VAL	0	0.020	-0.008	24.545	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.797	-0.869	27.000	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	127	GLY	0	-0.004	-0.007	23.612	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.011	-0.016	21.945	0.015	0.015	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.044	0.013	22.179	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.033	0.002	20.930	0.008	0.008	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.013	0.020	21.242	0.014	0.014	0.000	0.000	0.000	0.000
120	A	132	HIS	0	0.008	0.002	14.554	0.002	0.002	0.000	0.000	0.000	0.000
121	A	133	HIS	0	0.024	0.008	14.527	0.051	0.051	0.000	0.000	0.000	0.000
122	A	134	ARG	1	0.862	0.948	9.337	-0.235	-0.235	0.000	0.000	0.000	0.000
123	A	135	GLY	0	0.016	0.018	14.705	0.053	0.053	0.000	0.000	0.000	0.000
124	A	136	PHE	0	0.008	-0.004	15.883	0.020	0.020	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.014	0.011	16.655	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.015	-0.009	18.921	0.013	0.013	0.000	0.000	0.000	0.000
127	A	139	ALA	0	0.035	0.025	20.547	0.002	0.002	0.000	0.000	0.000	0.000
128	A	140	CYS	0	-0.026	0.011	20.212	0.002	0.002	0.000	0.000	0.000	0.000
129	A	141	HIS	0	-0.057	-0.033	15.015	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	142	LEU	0	0.080	0.032	19.974	0.003	0.003	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.015	0.018	23.187	0.000	0.000	0.000	0.000	0.000	0.000
132	A	144	VAL	0	0.007	-0.002	21.351	0.001	0.001	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.050	-0.022	18.676	0.001	0.001	0.000	0.000	0.000	0.000
134	A	146	THR	0	-0.016	-0.020	23.087	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.857	-0.916	26.316	0.070	0.070	0.000	0.000	0.000	0.000
136	A	148	LEU	0	0.007	0.008	28.153	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.016	-0.002	28.887	0.006	0.006	0.000	0.000	0.000	0.000
138	A	150	CYS	0	-0.089	-0.023	25.783	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	151	VAL	0	0.033	0.014	28.476	0.011	0.011	0.000	0.000	0.000	0.000
140	A	152	GLY	0	-0.010	-0.001	26.207	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	153	VAL	0	0.020	-0.002	27.071	0.006	0.006	0.000	0.000	0.000	0.000
142	A	154	ALA	0	0.024	0.033	25.636	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	155	LYS	1	0.836	0.880	27.572	0.062	0.062	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.893	0.937	25.326	0.051	0.051	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.024	0.029	25.739	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.059	-0.011	18.715	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	159	GLN	0	-0.019	-0.019	21.755	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.008	-0.002	18.501	0.001	0.001	0.000	0.000	0.000	0.000
149	A	161	ASP	-1	-0.793	-0.873	20.519	0.137	0.137	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.125	0.091	22.363	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	163	LEU	0	-0.091	-0.032	24.707	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	164	GLU	-1	-0.829	-0.913	24.897	0.019	0.019	0.000	0.000	0.000	0.000
153	A	165	ASN	0	-0.053	-0.031	27.245	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	166	ASN	0	0.029	-0.002	29.997	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.022	0.003	32.210	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.116	0.061	34.674	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	HIS	0	-0.009	0.016	30.231	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.859	0.906	32.625	0.005	0.005	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.915	-0.962	36.566	0.013	0.013	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.968	0.985	33.590	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.040	-0.024	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.899	0.959	38.262	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.033	0.023	41.290	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.088	-0.010	37.526	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	GLN	0	-0.035	-0.025	42.232	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.048	-0.046	45.174	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	179	ARG	1	0.803	0.881	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.027	0.002	41.756	0.000	0.000	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.807	-0.853	41.265	0.019	0.019	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.011	-0.035	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	183	PHE	0	0.013	0.003	32.967	0.001	0.001	0.000	0.000	0.000	0.000
172	A	184	PRO	0	0.044	0.016	33.176	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.093	-0.051	28.415	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.031	-0.025	28.407	0.006	0.006	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.007	0.011	25.901	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	188	ASP	-1	-0.897	-0.962	24.480	0.100	0.100	0.000	0.000	0.000	0.000
177	A	189	SER	0	-0.129	-0.095	23.141	0.004	0.004	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.003	0.005	25.222	0.004	0.004	0.000	0.000	0.000	0.000
179	A	191	THR	0	-0.021	-0.006	24.755	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	192	VAL	0	-0.004	-0.014	27.897	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.006	0.008	22.796	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLY	0	0.032	-0.014	26.289	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	195	MET	0	-0.012	0.006	28.902	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	ALA	0	-0.023	0.008	32.209	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	197	LEU	0	0.021	0.002	33.551	0.001	0.001	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.809	0.897	36.394	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	199	SER	0	0.015	-0.019	37.386	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	HIS	0	0.053	0.006	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.770	-0.862	42.658	0.001	0.001	0.000	0.000	0.000	0.000
190	A	202	ARG	1	0.940	0.980	45.232	0.010	0.010	0.000	0.000	0.000	0.000
191	A	203	SER	0	-0.065	-0.026	39.675	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	204	THR	0	0.036	-0.004	39.652	0.001	0.001	0.000	0.000	0.000	0.000
193	A	205	ARG	1	0.919	0.957	34.458	0.021	0.021	0.000	0.000	0.000	0.000
194	A	206	PRO	0	0.039	0.047	33.388	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	207	LEU	0	-0.023	0.001	32.441	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	208	TYR	0	-0.040	-0.045	28.208	0.003	0.003	0.000	0.000	0.000	0.000
197	A	209	ILE	0	0.027	0.025	28.664	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.019	-0.007	25.605	0.009	0.009	0.000	0.000	0.000	0.000
199	A	211	VAL	0	0.044	0.042	26.340	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.049	0.000	24.439	0.008	0.008	0.000	0.000	0.000	0.000
201	A	213	HIS	0	0.006	-0.008	24.463	0.026	0.026	0.000	0.000	0.000	0.000
202	A	214	ARG	1	0.846	0.918	26.898	-0.074	-0.074	0.000	0.000	0.000	0.000
203	A	215	MET	0	0.017	0.025	30.252	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	216	SER	0	-0.023	-0.028	30.667	0.006	0.006	0.000	0.000	0.000	0.000
205	A	217	LEU	0	-0.004	-0.010	30.032	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.872	-0.919	32.376	0.033	0.033	0.000	0.000	0.000	0.000
207	A	219	ALA	0	0.090	0.050	35.727	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	220	ALA	0	0.026	0.013	32.128	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.029	-0.008	33.891	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.815	0.905	35.887	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.053	0.027	35.434	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	224	THR	0	-0.003	-0.022	34.337	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	225	CYS	0	-0.018	-0.005	36.820	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	226	CYS	0	-0.038	-0.013	40.077	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	227	CYS	0	0.008	0.008	37.898	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	228	CYS	0	-0.097	-0.027	38.195	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	229	ARG	1	0.840	0.916	40.453	0.016	0.016	0.000	0.000	0.000	0.000
218	A	230	PHE	0	-0.027	-0.014	40.801	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.848	0.910	33.495	0.022	0.022	0.000	0.000	0.000	0.000
220	A	232	ILE	0	-0.010	0.012	33.829	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	PRO	0	0.057	0.022	34.348	0.000	0.000	0.000	0.000	0.000	0.000
222	A	234	GLU	-1	-0.716	-0.825	36.261	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	235	PRO	0	0.058	0.028	34.893	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	236	VAL	0	0.019	0.009	30.886	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.802	0.876	33.416	0.022	0.022	0.000	0.000	0.000	0.000
226	A	238	GLN	0	0.038	0.010	35.973	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.038	0.040	31.652	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	240	ASP	-1	-0.816	-0.883	31.920	-0.069	-0.069	0.000	0.000	0.000	0.000
229	A	241	ILE	0	-0.032	-0.017	32.908	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	242	CYS	0	0.008	0.012	34.488	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	243	SER	0	0.018	-0.014	29.861	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.774	0.868	32.084	0.057	0.057	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.803	-0.894	33.846	-0.069	-0.069	0.000	0.000	0.000	0.000
234	A	246	HIS	0	0.005	-0.002	32.955	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.017	-0.021	28.995	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	248	ARG	1	0.810	0.885	32.324	0.065	0.065	0.000	0.000	0.000	0.000
237	A	249	LYS	1	0.883	0.941	35.814	0.072	0.072	0.000	0.000	0.000	0.000
238	A	250	SER	0	-0.047	-0.032	31.829	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.044	-0.007	33.564	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.028	0.006	34.744	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:THR)