FMO DATABASE

FMODB ID: JL2G9

Calculation Name: 4J1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J1J

Chain ID: A

ChEMBL ID:

UniProt ID: F2WAD7

Base Structure: X-ray

Registration Date: 2023-06-22

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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2739888.203981
FMO2-HF: Nuclear repulsion	2649110.17391
FMO2-HF: Total energy	-90778.030071
FMO2-MP2: Total energy	-91044.536449

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:3:THR)

Summations of interaction energy for fragment #1(A:3: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.
4.591	-4.889	0.404	10.24	-1.164	0.001

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.015

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	5	PRO	0	-0.051	-0.019	2.963	4.839	-4.669	0.405	10.241	-1.139	0.001
4	A	6	ASP	-1	-0.898	-0.940	5.110	-0.207	-0.179	-0.001	-0.001	-0.025	0.000
5	A	7	PHE	0	-0.053	-0.035	8.594	0.107	0.107	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.001	-0.008	9.144	0.079	0.079	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.053	-0.042	10.801	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.933	-0.953	13.801	0.633	0.633	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.928	-0.948	16.469	0.224	0.224	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.948	0.950	18.017	-0.303	-0.303	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.044	0.042	21.699	0.001	0.001	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.070	-0.043	25.333	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.009	0.003	27.669	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.005	-0.019	28.742	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.034	-0.015	32.426	0.007	0.007	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.036	0.026	34.193	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.047	-0.023	36.483	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.025	0.020	39.004	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.004	-0.010	40.796	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.026	0.003	44.405	0.003	0.003	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.847	-0.925	45.540	0.062	0.062	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.903	0.964	43.246	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.012	0.006	43.240	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.009	-0.002	43.963	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	MET	0	0.054	0.027	46.937	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.869	-0.895	43.345	0.094	0.094	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.034	-0.019	43.038	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.024	0.008	44.799	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.079	-0.092	47.045	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.069	-0.030	43.191	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.030	-0.025	39.488	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.039	0.022	46.223	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.928	0.962	49.543	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	36	ASN	0	-0.020	-0.004	47.086	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.042	0.004	47.687	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.074	0.042	50.600	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.098	0.035	52.519	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.839	-0.901	53.296	0.051	0.051	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.016	-0.042	48.292	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.001	0.015	48.530	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.909	0.938	49.684	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.032	-0.012	46.354	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.004	-0.001	42.026	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.004	-0.013	45.744	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.046	-0.014	47.941	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.112	-0.063	43.396	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	HIS	0	0.073	0.053	41.106	0.006	0.006	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.950	0.955	40.486	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.989	0.992	39.797	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.064	0.049	38.495	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.926	0.962	36.365	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.912	-0.965	35.072	0.088	0.088	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.049	0.015	33.955	0.006	0.006	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.065	-0.028	32.425	0.011	0.011	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.778	0.907	29.377	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.020	0.015	29.445	0.006	0.006	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.013	0.011	28.484	0.015	0.015	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.013	-0.005	23.280	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.951	0.962	24.237	-0.190	-0.190	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.095	0.044	24.230	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.937	-0.957	26.787	0.184	0.184	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.064	-0.046	30.069	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.915	-0.959	32.318	0.122	0.122	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.021	-0.009	35.362	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.010	-0.034	38.289	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.043	-0.006	41.113	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.078	0.039	44.923	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.002	0.013	46.092	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.002	0.009	44.285	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.921	0.980	37.576	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.030	0.003	38.934	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.963	0.989	34.049	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.022	-0.005	34.654	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.024	0.006	30.326	0.008	0.008	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.046	-0.039	28.786	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.027	0.007	29.161	0.013	0.013	0.000	0.000	0.000	0.000
77	A	79	HIS	0	0.010	-0.003	30.559	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.017	0.004	26.230	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.006	-0.005	25.780	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.910	0.986	20.563	-0.293	-0.293	0.000	0.000	0.000	0.000
81	A	83	ASN	0	0.002	-0.039	22.162	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.934	1.025	23.497	-0.132	-0.132	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.719	-0.783	23.434	0.223	0.223	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.067	-0.156	24.865	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.089	0.001	26.310	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.023	-0.029	29.329	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.049	0.022	32.565	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.858	-0.952	34.139	0.109	0.109	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.031	-0.018	35.695	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.003	0.019	34.270	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.030	0.019	36.284	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.028	0.010	34.851	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.067	0.015	37.111	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.083	-0.046	38.940	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.870	0.931	37.406	-0.115	-0.115	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.014	0.025	40.916	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.003	-0.048	42.806	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.024	0.003	44.774	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.002	-0.012	42.041	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.024	0.008	46.003	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.006	0.015	48.878	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.830	0.905	50.446	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	105	TRP	0	0.072	0.025	50.843	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	CYS	0	-0.049	-0.029	52.550	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	PHE	0	-0.058	-0.031	54.772	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.757	-0.872	55.083	0.053	0.053	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.928	-0.960	56.432	0.050	0.050	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.073	-0.060	58.333	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.948	-0.978	60.645	0.040	0.040	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.067	-0.020	57.961	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.037	0.031	62.862	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.011	-0.006	65.196	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.015	-0.003	64.518	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.833	-0.918	61.136	0.042	0.042	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.889	-0.940	61.415	0.037	0.037	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.064	-0.034	62.642	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.840	-0.931	58.986	0.046	0.046	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.003	-0.013	56.924	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.851	0.926	58.447	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.065	-0.008	60.926	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.795	0.904	56.555	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.024	0.007	53.237	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.003	0.005	53.860	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.013	0.006	50.610	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.004	-0.004	49.408	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.036	-0.028	46.800	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.059	0.035	51.291	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.834	-0.916	54.740	0.036	0.036	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.079	-0.025	52.926	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.836	0.937	52.398	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.026	-0.026	56.897	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.071	0.009	57.670	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	LYS	1	1.001	0.970	58.979	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	136	TRP	0	0.076	0.015	56.739	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.083	-0.031	61.812	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.849	-0.924	62.037	0.029	0.029	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.000	0.002	62.990	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.018	0.002	58.903	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.062	0.043	57.830	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.007	-0.010	56.793	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.015	-0.025	56.089	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.009	-0.013	53.669	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.002	0.006	52.557	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.028	-0.021	51.536	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.028	0.004	48.885	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	PRO	0	-0.002	-0.008	44.025	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.034	0.039	44.585	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.049	0.028	45.303	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.700	-0.845	44.271	0.066	0.066	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.152	-0.057	44.011	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.018	0.011	47.312	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.033	0.018	50.434	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.956	0.968	52.889	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.881	-0.925	54.760	0.049	0.049	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.027	-0.019	51.440	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.909	-0.962	56.173	0.035	0.035	0.000	0.000	0.000	0.000
157	A	159	PHE	0	-0.023	-0.030	54.244	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	TYR	0	0.005	0.008	55.566	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.004	0.007	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.019	0.019	51.149	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.008	0.006	52.351	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	ILE	0	-0.006	-0.001	51.511	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.875	-0.944	48.214	0.047	0.047	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.003	-0.010	50.560	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.009	-0.008	52.878	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.861	0.923	47.834	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.038	-0.005	48.384	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.019	-0.016	50.774	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.862	0.941	54.320	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.867	-0.909	51.216	0.028	0.028	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.026	0.029	50.136	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.085	-0.030	45.695	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.770	-0.830	42.005	0.035	0.035	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.068	0.010	44.841	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.102	-0.109	39.960	0.003	0.003	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.037	-0.025	39.794	0.005	0.005	0.000	0.000	0.000	0.000
177	A	179	MET	0	0.009	0.011	42.850	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.947	0.967	37.074	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.790	0.901	40.277	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.052	0.019	42.943	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.017	-0.003	46.146	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.956	0.986	39.620	-0.075	-0.075	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.053	-0.015	43.557	0.003	0.003	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.912	0.943	47.279	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	187	TYR	0	0.037	0.031	50.113	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.047	0.017	53.652	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.017	-0.011	52.962	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.895	0.954	53.395	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.038	0.005	49.884	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.063	0.016	48.722	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.894	-0.957	49.568	0.040	0.040	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.936	-0.938	52.023	0.035	0.035	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.036	-0.028	50.268	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	196	MET	0	-0.028	-0.022	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.026	0.000	55.215	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.033	-0.038	58.296	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.884	-0.917	58.059	0.034	0.034	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.041	0.022	59.213	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.046	0.023	60.874	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.051	0.040	60.648	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.019	0.017	56.062	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.013	-0.013	59.405	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.040	-0.031	62.024	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.046	0.024	58.617	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.012	-0.007	57.770	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.891	0.952	60.017	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.002	-0.006	61.946	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.027	0.002	56.729	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.064	-0.031	60.108	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.861	0.933	61.858	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.026	0.036	58.861	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.015	-0.009	61.673	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.036	-0.019	53.763	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.029	0.012	57.152	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.830	0.923	58.218	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.039	0.027	58.641	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.062	0.034	59.069	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	PHE	0	-0.029	-0.011	59.676	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.077	0.040	63.824	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.078	0.010	67.432	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.028	0.012	70.154	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.016	0.003	66.010	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.842	0.934	64.508	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	226	ASN	0	0.014	0.008	68.041	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	PHE	0	-0.035	-0.008	67.521	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.033	0.004	63.667	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.008	0.014	67.585	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.878	0.936	69.497	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	231	PHE	0	-0.008	0.010	67.768	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	ASN	0	-0.038	-0.026	65.644	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	ILE	0	0.021	0.032	62.432	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.030	-0.019	63.229	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.041	0.016	60.781	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:3:THR)