FMO DATABASE

FMODB ID: GNKL1

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	OptH
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	-3060833.237115
FMO2-HF: Nuclear repulsion	2966551.554189
FMO2-HF: Total energy	-94281.682926
FMO2-MP2: Total energy	-94553.4403

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.
-10.362	-4.852	0.085	-2.881	-2.714	0.01

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 : 0.041 / q_NPA : 0.022

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	-0.006	2.872	-6.348	-1.173	0.086	-2.839	-2.422	0.010
4	A	16	LEU	0	0.067	0.032	4.393	-0.960	-0.760	0.000	-0.030	-0.170	0.000
5	A	17	TRP	0	0.058	0.028	7.061	-0.311	-0.311	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.951	0.964	4.173	-1.762	-1.627	-0.001	-0.012	-0.122	0.000
7	A	19	ARG	1	0.960	0.982	7.658	-1.694	-1.694	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.847	-0.913	10.192	0.054	0.054	0.000	0.000	0.000	0.000
9	A	21	GLN	0	0.006	-0.006	11.502	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	22	ALA	0	-0.032	-0.015	12.300	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.906	0.949	14.045	-0.222	-0.222	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.007	-0.003	15.938	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.958	0.985	15.072	-0.167	-0.167	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.039	-0.019	18.343	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	27	HIS	0	-0.043	-0.020	20.269	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	28	VAL	0	-0.021	-0.011	21.239	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	29	VAL	0	-0.056	-0.008	23.791	0.009	0.009	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.919	-0.969	26.905	0.026	0.026	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.973	0.976	28.714	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	32	ASP	-1	-0.795	-0.892	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.082	-0.101	32.199	0.006	0.006	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.831	-0.836	35.057	0.007	0.007	0.000	0.000	0.000	0.000
23	A	35	ALA	0	0.023	-0.001	37.917	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	36	TRP	0	0.082	0.035	35.964	0.000	0.000	0.000	0.000	0.000	0.000
25	A	37	GLN	0	0.014	-0.005	33.803	0.003	0.003	0.000	0.000	0.000	0.000
26	A	38	ARG	1	0.845	0.905	36.792	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.808	-0.892	41.735	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	40	PRO	0	0.018	-0.004	43.667	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	41	ALA	0	-0.040	-0.017	45.500	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	42	PHE	0	-0.093	-0.037	38.947	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	43	SER	0	0.007	0.014	43.627	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.024	0.002	44.941	0.002	0.002	0.000	0.000	0.000	0.000
33	A	45	LEU	0	-0.083	-0.035	38.790	0.000	0.000	0.000	0.000	0.000	0.000
34	A	46	GLN	0	-0.017	-0.023	41.853	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.904	0.963	39.090	0.029	0.029	0.000	0.000	0.000	0.000
36	A	48	VAL	0	0.006	0.005	35.608	0.002	0.002	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.031	0.005	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	50	GLY	0	-0.036	-0.019	31.842	0.002	0.002	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.024	-0.005	26.712	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.796	-0.888	27.174	-0.180	-0.180	0.000	0.000	0.000	0.000
41	A	53	VAL	0	0.001	0.010	22.083	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.004	0.006	25.016	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	55	PHE	0	-0.015	-0.025	19.750	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	56	VAL	0	0.063	0.044	24.968	0.025	0.025	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.825	0.878	27.006	0.222	0.222	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.058	0.040	24.975	0.010	0.010	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.844	-0.896	21.379	-0.359	-0.359	0.000	0.000	0.000	0.000
48	A	60	SER	0	-0.011	-0.007	17.071	0.004	0.004	0.000	0.000	0.000	0.000
49	A	61	VAL	0	-0.041	-0.034	18.219	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.924	0.978	19.920	0.267	0.267	0.000	0.000	0.000	0.000
51	A	63	ALA	0	-0.001	-0.015	23.046	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	64	CYS	0	-0.061	-0.012	24.857	0.014	0.014	0.000	0.000	0.000	0.000
53	A	65	ALA	0	0.021	0.023	25.066	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.039	-0.015	27.077	0.013	0.013	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.025	-0.002	29.865	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	68	VAL	0	-0.014	0.003	31.746	0.003	0.003	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.005	-0.017	34.739	0.002	0.002	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.015	0.001	37.360	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	71	SER	0	0.056	0.029	40.091	0.002	0.002	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.042	-0.005	40.987	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	73	PRO	0	0.040	0.004	43.445	0.002	0.002	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.880	-0.956	45.192	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.138	-0.073	40.731	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.950	-0.969	43.163	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.027	-0.023	39.903	0.001	0.001	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.023	-0.012	40.852	0.002	0.002	0.000	0.000	0.000	0.000
67	A	79	TYR	0	-0.021	-0.012	34.645	0.001	0.001	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.929	-0.973	36.628	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.902	-0.936	32.287	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	82	SER	0	0.009	-0.015	31.537	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.916	0.956	25.042	0.183	0.183	0.000	0.000	0.000	0.000
72	A	84	MET	0	-0.041	-0.013	28.029	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.007	-0.002	23.131	0.003	0.003	0.000	0.000	0.000	0.000
74	A	86	SER	0	-0.001	-0.012	21.095	0.004	0.004	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.016	-0.002	17.840	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	88	THR	0	0.031	-0.010	16.013	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	89	ALA	0	-0.002	0.021	12.323	-0.109	-0.109	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.045	0.010	7.991	0.074	0.074	0.000	0.000	0.000	0.000
79	A	91	TYR	0	0.039	0.023	10.421	0.108	0.108	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.013	0.005	6.753	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	93	SER	0	0.041	0.018	10.014	0.186	0.186	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.023	0.002	10.624	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	95	PHE	0	-0.054	-0.048	7.876	0.081	0.081	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.024	0.015	11.706	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.079	0.053	14.705	0.004	0.004	0.000	0.000	0.000	0.000
86	A	98	PHE	0	-0.021	-0.012	12.069	0.035	0.035	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.761	0.886	13.645	0.666	0.666	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.878	-0.951	15.871	-0.303	-0.303	0.000	0.000	0.000	0.000
89	A	101	VAL	0	0.028	0.004	18.562	0.030	0.030	0.000	0.000	0.000	0.000
90	A	102	PRO	0	-0.007	0.005	17.420	0.033	0.033	0.000	0.000	0.000	0.000
91	A	103	PHE	0	0.001	-0.007	19.098	0.018	0.018	0.000	0.000	0.000	0.000
92	A	104	LEU	0	0.037	0.023	22.725	0.020	0.020	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.026	-0.009	22.271	0.018	0.018	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.903	-0.937	24.493	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.040	0.011	26.327	0.010	0.010	0.000	0.000	0.000	0.000
96	A	108	VAL	0	-0.048	-0.020	27.845	0.012	0.012	0.000	0.000	0.000	0.000
97	A	109	GLN	0	-0.055	-0.051	25.760	0.004	0.004	0.000	0.000	0.000	0.000
98	A	110	GLN	0	0.074	0.041	30.058	0.004	0.004	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.020	0.008	32.604	0.007	0.007	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.923	0.942	29.491	0.035	0.035	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.971	-0.987	32.752	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	114	LYS	1	0.879	0.956	34.631	0.076	0.076	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.891	-0.954	37.917	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.044	0.027	38.040	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.034	-0.016	39.070	0.002	0.002	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.008	-0.020	39.695	0.002	0.002	0.000	0.000	0.000	0.000
107	A	119	MET	0	-0.027	0.010	32.377	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	120	PRO	0	-0.007	0.002	33.584	0.004	0.004	0.000	0.000	0.000	0.000
109	A	121	GLN	0	0.026	0.014	35.181	0.000	0.000	0.000	0.000	0.000	0.000
110	A	122	VAL	0	0.007	-0.002	32.610	0.005	0.005	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.003	0.021	28.497	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.023	-0.024	30.416	0.002	0.002	0.000	0.000	0.000	0.000
113	A	125	VAL	0	0.010	-0.016	24.392	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.917	-0.945	26.990	-0.162	-0.162	0.000	0.000	0.000	0.000
115	A	127	GLY	0	0.008	0.004	23.236	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.068	-0.044	20.980	0.032	0.032	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.058	0.021	22.013	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.037	0.005	20.984	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	131	LEU	0	0.008	0.022	21.182	0.005	0.005	0.000	0.000	0.000	0.000
120	A	132	HIS	0	-0.001	-0.003	14.258	0.005	0.005	0.000	0.000	0.000	0.000
121	A	133	HIS	0	0.037	0.013	14.033	0.045	0.045	0.000	0.000	0.000	0.000
122	A	134	ARG	1	0.881	0.944	8.082	0.132	0.132	0.000	0.000	0.000	0.000
123	A	135	GLY	0	-0.005	0.003	14.790	0.042	0.042	0.000	0.000	0.000	0.000
124	A	136	PHE	0	0.005	-0.016	15.859	0.026	0.026	0.000	0.000	0.000	0.000
125	A	137	GLY	0	-0.002	0.011	16.884	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.037	0.000	18.865	0.018	0.018	0.000	0.000	0.000	0.000
127	A	139	ALA	0	0.034	0.025	20.148	0.013	0.013	0.000	0.000	0.000	0.000
128	A	140	CYS	0	-0.018	0.005	20.287	0.012	0.012	0.000	0.000	0.000	0.000
129	A	141	HIS	0	-0.058	-0.021	14.927	0.028	0.028	0.000	0.000	0.000	0.000
130	A	142	LEU	0	0.069	0.027	19.948	0.014	0.014	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.018	0.028	23.085	0.012	0.012	0.000	0.000	0.000	0.000
132	A	144	VAL	0	0.001	-0.007	21.042	0.010	0.010	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.064	-0.034	18.832	0.012	0.012	0.000	0.000	0.000	0.000
134	A	146	THR	0	-0.073	-0.055	23.044	0.003	0.003	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.905	-0.958	26.210	0.026	0.026	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.019	-0.004	28.004	0.001	0.001	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.021	-0.012	28.694	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	150	CYS	0	-0.079	-0.026	25.660	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	151	VAL	0	0.023	0.011	28.440	0.007	0.007	0.000	0.000	0.000	0.000
140	A	152	GLY	0	0.000	0.001	25.869	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.014	-0.010	26.741	0.010	0.010	0.000	0.000	0.000	0.000
142	A	154	ALA	0	0.057	0.040	25.210	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	155	LYS	1	0.946	0.957	27.159	0.140	0.140	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.904	0.943	24.933	0.177	0.177	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.036	0.032	25.388	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.044	-0.011	18.342	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	159	GLN	0	-0.030	-0.024	21.043	0.016	0.016	0.000	0.000	0.000	0.000
148	A	160	VAL	0	-0.006	-0.003	17.986	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	161	ASP	-1	-0.782	-0.854	19.997	0.022	0.022	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.105	0.075	21.898	0.007	0.007	0.000	0.000	0.000	0.000
151	A	163	LEU	0	-0.068	-0.015	24.009	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	164	GLU	-1	-0.867	-0.959	24.295	-0.092	-0.092	0.000	0.000	0.000	0.000
153	A	165	ASN	0	-0.040	-0.004	26.615	0.016	0.016	0.000	0.000	0.000	0.000
154	A	166	ASN	0	0.046	0.007	29.397	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.012	-0.019	31.470	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.113	0.064	33.176	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	HIS	0	0.024	0.025	30.843	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.903	0.938	32.187	0.086	0.086	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.961	-0.986	35.950	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.962	0.982	33.080	0.032	0.032	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.039	-0.026	33.426	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.904	0.959	37.656	0.052	0.052	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.015	0.007	40.493	0.001	0.001	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.069	-0.009	36.748	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	GLN	0	0.008	0.013	41.457	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.024	-0.011	44.617	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	ARG	1	0.851	0.904	42.501	0.042	0.042	0.000	0.000	0.000	0.000
168	A	180	GLY	0	-0.005	-0.020	40.836	0.002	0.002	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.856	-0.917	40.976	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.037	-0.039	36.357	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	183	PHE	0	0.016	0.005	32.854	0.003	0.003	0.000	0.000	0.000	0.000
172	A	184	PRO	0	0.043	0.018	33.111	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.084	-0.051	28.126	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.043	-0.028	28.583	0.001	0.001	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.027	0.027	25.481	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	188	ASP	-1	-0.853	-0.940	24.673	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	SER	0	-0.158	-0.129	23.562	0.010	0.010	0.000	0.000	0.000	0.000
178	A	190	GLY	0	-0.018	-0.011	25.680	0.009	0.009	0.000	0.000	0.000	0.000
179	A	191	THR	0	-0.026	-0.003	24.687	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	192	VAL	0	0.013	-0.007	27.697	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.003	0.003	22.940	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLY	0	0.008	-0.020	26.208	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	195	MET	0	-0.020	-0.001	28.694	0.007	0.007	0.000	0.000	0.000	0.000
184	A	196	ALA	0	-0.025	0.008	31.706	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	197	LEU	0	0.018	0.006	33.069	0.006	0.006	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.867	0.942	35.778	0.042	0.042	0.000	0.000	0.000	0.000
187	A	199	SER	0	0.006	-0.022	37.112	0.004	0.004	0.000	0.000	0.000	0.000
188	A	200	HIS	0	0.042	0.002	39.135	0.000	0.000	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.791	-0.893	42.318	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	202	ARG	1	0.919	0.959	44.656	0.048	0.048	0.000	0.000	0.000	0.000
191	A	203	SER	0	-0.070	-0.005	39.244	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	204	THR	0	0.026	0.000	38.722	0.002	0.002	0.000	0.000	0.000	0.000
193	A	205	ARG	1	0.928	0.950	33.774	0.090	0.090	0.000	0.000	0.000	0.000
194	A	206	PRO	0	0.050	0.042	32.972	0.000	0.000	0.000	0.000	0.000	0.000
195	A	207	LEU	0	-0.051	-0.028	32.086	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	208	TYR	0	-0.056	-0.030	27.936	0.006	0.006	0.000	0.000	0.000	0.000
197	A	209	ILE	0	0.032	0.026	28.579	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.005	-0.004	25.229	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	VAL	0	0.066	0.043	26.187	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.039	0.008	24.503	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	213	HIS	0	0.030	0.010	24.444	0.009	0.009	0.000	0.000	0.000	0.000
202	A	214	ARG	1	0.911	0.983	26.791	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	215	MET	0	0.013	0.015	30.122	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	216	SER	0	-0.016	-0.008	30.756	0.000	0.000	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.021	0.000	29.839	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.922	-0.958	32.322	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	219	ALA	0	0.030	0.018	35.706	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	220	ALA	0	0.027	0.006	31.794	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.009	0.006	33.621	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.924	0.977	35.415	0.011	0.011	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.038	0.019	34.933	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	224	THR	0	0.002	-0.026	33.771	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	225	CYS	0	-0.033	-0.015	36.118	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	226	CYS	0	-0.036	-0.014	39.327	0.000	0.000	0.000	0.000	0.000	0.000
215	A	227	CYS	0	0.007	0.022	37.571	0.000	0.000	0.000	0.000	0.000	0.000
216	A	228	CYS	0	-0.085	-0.019	37.738	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	229	ARG	1	1.001	1.040	40.189	0.059	0.059	0.000	0.000	0.000	0.000
218	A	230	PHE	0	-0.029	-0.025	40.839	0.001	0.001	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.896	0.954	33.243	0.094	0.094	0.000	0.000	0.000	0.000
220	A	232	ILE	0	-0.046	-0.013	33.606	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	233	PRO	0	0.082	0.029	33.525	0.002	0.002	0.000	0.000	0.000	0.000
222	A	234	GLU	-1	-0.744	-0.854	35.659	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	235	PRO	0	0.066	0.041	34.381	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	236	VAL	0	0.033	0.013	30.670	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.761	0.866	32.954	0.068	0.068	0.000	0.000	0.000	0.000
226	A	238	GLN	0	0.006	-0.016	35.482	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.032	0.031	31.405	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	240	ASP	-1	-0.911	-0.959	31.346	-0.152	-0.152	0.000	0.000	0.000	0.000
229	A	241	ILE	0	-0.055	-0.031	32.679	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	242	CYS	0	0.027	0.020	34.355	0.000	0.000	0.000	0.000	0.000	0.000
231	A	243	SER	0	0.029	0.009	29.495	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.907	0.972	31.856	0.115	0.115	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.864	-0.924	33.512	-0.113	-0.113	0.000	0.000	0.000	0.000
234	A	246	HIS	0	-0.008	-0.011	32.713	0.001	0.001	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.024	-0.013	28.619	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	248	ARG	1	0.800	0.882	32.100	0.112	0.112	0.000	0.000	0.000	0.000
237	A	249	LYS	1	0.963	0.987	35.454	0.111	0.111	0.000	0.000	0.000	0.000
238	A	250	SER	0	-0.047	-0.024	31.732	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.071	-0.030	33.358	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.024	0.010	34.363	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:13:THR)