FMO DATABASE

FMODB ID: ZV14N

Calculation Name: 3RST-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RST

Chain ID: A

ChEMBL ID:

UniProt ID: O34525

Base Structure: X-ray

Registration Date: 2023-09-23

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2524578.643742
FMO2-HF: Nuclear repulsion	2436342.775515
FMO2-HF: Total energy	-88235.868227
FMO2-MP2: Total energy	-88490.699158

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:56:PRO)

Summations of interaction energy for fragment #1(A:56:PRO)

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.
-4.65	-0.455	11.483	-6.978	-8.698	-0.011

Interaction energy analysis for fragmet #1(A:56:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.011

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	58	SER	0	-0.031	0.025	3.007	-3.331	1.304	0.013	-2.312	-2.336	0.009
4	A	59	LYS	1	0.955	0.981	4.624	-0.181	-0.149	-0.001	-0.023	-0.007	0.000
5	A	60	ILE	0	0.031	0.017	7.568	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	61	ALA	0	-0.009	-0.001	9.991	0.080	0.080	0.000	0.000	0.000	0.000
7	A	62	VAL	0	-0.013	-0.007	13.354	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	63	LEU	0	-0.035	-0.019	15.939	0.013	0.013	0.000	0.000	0.000	0.000
9	A	64	GLU	-1	-0.914	-0.964	19.537	0.042	0.042	0.000	0.000	0.000	0.000
10	A	65	VAL	0	-0.011	0.005	22.767	0.000	0.000	0.000	0.000	0.000	0.000
11	A	66	SER	0	0.017	0.000	26.281	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	67	GLY	0	0.010	0.002	28.482	0.002	0.002	0.000	0.000	0.000	0.000
13	A	68	THR	0	-0.042	-0.050	31.999	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	69	ILE	0	-0.042	-0.019	30.479	0.001	0.001	0.000	0.000	0.000	0.000
15	A	70	GLN	0	-0.006	-0.020	33.327	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	71	ASP	-1	-0.890	-0.949	34.643	0.011	0.011	0.000	0.000	0.000	0.000
17	A	72	ASN	0	-0.063	-0.012	35.767	0.001	0.001	0.000	0.000	0.000	0.000
18	A	82	ASP	-1	-0.834	-0.910	34.023	0.013	0.013	0.000	0.000	0.000	0.000
19	A	83	GLY	0	-0.018	-0.010	31.287	0.002	0.002	0.000	0.000	0.000	0.000
20	A	84	TYR	0	-0.051	-0.035	27.783	0.002	0.002	0.000	0.000	0.000	0.000
21	A	85	ASN	0	0.031	0.017	29.328	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	86	HIS	0	0.035	0.026	29.085	0.002	0.002	0.000	0.000	0.000	0.000
23	A	87	ARG	1	0.973	0.979	29.306	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	88	THR	0	-0.010	-0.004	25.451	0.000	0.000	0.000	0.000	0.000	0.000
25	A	89	PHE	0	0.047	0.025	22.839	0.000	0.000	0.000	0.000	0.000	0.000
26	A	90	LEU	0	0.026	0.010	24.289	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	91	LYS	1	0.856	0.935	24.028	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	92	ASN	0	-0.026	-0.037	20.815	0.002	0.002	0.000	0.000	0.000	0.000
29	A	93	LEU	0	-0.023	-0.003	20.082	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	94	GLU	-1	-0.874	-0.931	20.372	0.000	0.000	0.000	0.000	0.000	0.000
31	A	95	ARG	1	0.928	0.958	18.245	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	96	ALA	0	0.014	0.012	16.008	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	97	LYS	1	0.808	0.908	15.730	0.005	0.005	0.000	0.000	0.000	0.000
34	A	98	ASP	-1	-0.836	-0.911	17.061	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	99	ASP	-1	-0.861	-0.895	12.739	0.030	0.030	0.000	0.000	0.000	0.000
36	A	100	LYS	1	0.914	0.942	12.351	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	101	THR	0	-0.063	-0.060	8.475	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	102	VAL	0	-0.015	0.014	8.219	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	103	LYS	1	0.893	0.932	5.204	0.188	0.188	0.000	0.000	0.000	0.000
40	A	104	GLY	0	0.065	0.033	10.082	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	105	ILE	0	-0.026	-0.002	12.288	0.023	0.023	0.000	0.000	0.000	0.000
42	A	106	VAL	0	0.010	0.001	14.071	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	107	LEU	0	-0.002	0.004	16.421	0.016	0.016	0.000	0.000	0.000	0.000
44	A	108	LYS	1	0.939	0.974	19.175	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	109	VAL	0	0.006	0.007	21.817	0.003	0.003	0.000	0.000	0.000	0.000
46	A	110	ASN	0	0.013	0.007	25.533	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	111	SER	0	0.031	0.014	28.386	0.002	0.002	0.000	0.000	0.000	0.000
48	A	112	PRO	0	0.060	0.019	31.367	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	113	GLY	0	-0.010	0.006	33.883	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	114	GLY	0	0.019	0.008	34.755	0.002	0.002	0.000	0.000	0.000	0.000
51	A	115	GLY	0	0.000	0.028	36.556	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	116	VAL	0	0.034	-0.005	36.146	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	117	TYR	0	-0.009	0.005	36.012	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	118	GLU	-1	-0.803	-0.912	33.215	0.000	0.000	0.000	0.000	0.000	0.000
55	A	119	SER	0	-0.017	-0.015	31.777	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	120	ALA	0	0.019	0.000	31.419	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	121	GLU	-1	-0.900	-0.935	30.914	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	122	ILE	0	-0.018	-0.015	26.358	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	123	HIS	0	-0.009	0.004	27.089	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	124	LYS	1	1.011	1.004	27.561	0.013	0.013	0.000	0.000	0.000	0.000
61	A	125	LYS	1	0.922	0.967	25.184	0.009	0.009	0.000	0.000	0.000	0.000
62	A	126	LEU	0	0.004	0.002	22.181	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	127	GLU	-1	-0.889	-0.959	22.962	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	128	GLU	-1	-0.977	-0.985	24.271	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	129	ILE	0	0.031	0.017	18.498	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	130	LYS	1	0.874	0.960	19.715	0.051	0.051	0.000	0.000	0.000	0.000
67	A	131	LYS	1	0.924	0.959	20.733	0.034	0.034	0.000	0.000	0.000	0.000
68	A	132	GLU	-1	-0.910	-0.966	21.050	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	133	THR	0	-0.098	-0.061	16.311	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	134	LYS	1	0.867	0.934	16.177	0.086	0.086	0.000	0.000	0.000	0.000
71	A	135	LYS	1	0.799	0.917	13.111	0.059	0.059	0.000	0.000	0.000	0.000
72	A	136	PRO	0	0.010	0.023	13.276	0.021	0.021	0.000	0.000	0.000	0.000
73	A	137	ILE	0	0.007	-0.006	15.632	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	138	TYR	0	-0.060	-0.064	16.364	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	139	VAL	0	0.035	0.020	18.610	0.009	0.009	0.000	0.000	0.000	0.000
76	A	140	SER	0	-0.056	-0.016	19.762	0.000	0.000	0.000	0.000	0.000	0.000
77	A	141	MET	0	-0.003	-0.005	21.653	0.007	0.007	0.000	0.000	0.000	0.000
78	A	142	GLY	0	0.001	0.003	25.373	0.002	0.002	0.000	0.000	0.000	0.000
79	A	143	SER	0	-0.049	-0.046	26.653	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	144	MET	0	0.016	0.019	29.939	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	145	ALA	0	0.041	0.010	28.488	0.001	0.001	0.000	0.000	0.000	0.000
82	A	146	ALA	0	0.013	0.039	30.602	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	147	SER	0	0.058	0.030	34.040	0.001	0.001	0.000	0.000	0.000	0.000
84	A	148	GLY	0	0.032	0.008	33.872	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	149	GLY	0	0.050	0.015	30.148	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	150	TYR	0	-0.040	-0.054	29.176	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	151	TYR	0	0.002	-0.002	30.147	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	152	ILE	0	-0.018	-0.006	26.570	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	153	SER	0	0.001	-0.011	25.725	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	154	THR	0	-0.075	-0.034	25.830	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	155	ALA	0	0.033	0.027	25.515	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	156	ALA	0	-0.066	-0.030	21.801	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	157	ASP	-1	-0.877	-0.944	19.493	-0.097	-0.097	0.000	0.000	0.000	0.000
94	A	158	LYS	1	0.849	0.913	18.647	0.115	0.115	0.000	0.000	0.000	0.000
95	A	159	ILE	0	-0.016	-0.011	21.346	0.003	0.003	0.000	0.000	0.000	0.000
96	A	160	PHE	0	0.022	0.008	19.097	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	161	ALA	0	0.024	0.008	23.282	0.006	0.006	0.000	0.000	0.000	0.000
98	A	162	THR	0	0.020	0.018	25.439	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	163	PRO	0	-0.060	-0.049	27.745	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	164	GLU	-1	-0.858	-0.945	30.360	0.002	0.002	0.000	0.000	0.000	0.000
101	A	165	THR	0	-0.075	-0.007	28.336	0.001	0.001	0.000	0.000	0.000	0.000
102	A	166	LEU	0	0.005	0.012	30.925	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	167	THR	0	0.000	-0.041	31.282	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	168	GLY	0	0.016	0.012	33.421	0.001	0.001	0.000	0.000	0.000	0.000
105	A	169	SER	0	0.001	-0.006	35.670	0.001	0.001	0.000	0.000	0.000	0.000
106	A	170	LEU	0	-0.070	-0.020	34.938	0.000	0.000	0.000	0.000	0.000	0.000
107	A	171	GLY	0	0.040	0.001	38.515	0.000	0.000	0.000	0.000	0.000	0.000
108	A	172	VAL	0	-0.021	-0.009	40.199	0.000	0.000	0.000	0.000	0.000	0.000
109	A	173	ILE	0	0.004	0.009	42.619	0.000	0.000	0.000	0.000	0.000	0.000
110	A	174	MET	0	-0.006	-0.020	44.720	0.000	0.000	0.000	0.000	0.000	0.000
111	A	175	GLU	-1	-0.949	-0.956	46.537	0.002	0.002	0.000	0.000	0.000	0.000
112	A	176	SER	0	-0.018	-0.004	49.342	0.000	0.000	0.000	0.000	0.000	0.000
113	A	177	VAL	0	0.016	0.003	52.711	0.000	0.000	0.000	0.000	0.000	0.000
114	A	178	ASN	0	0.010	0.004	55.172	0.000	0.000	0.000	0.000	0.000	0.000
115	A	179	TYR	0	-0.034	-0.015	57.277	0.000	0.000	0.000	0.000	0.000	0.000
116	A	180	SER	0	0.002	-0.005	60.634	0.000	0.000	0.000	0.000	0.000	0.000
117	A	181	LYS	1	0.975	0.983	63.326	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	182	LEU	0	-0.041	-0.012	61.226	0.000	0.000	0.000	0.000	0.000	0.000
119	A	183	ALA	0	0.031	0.009	64.177	0.000	0.000	0.000	0.000	0.000	0.000
120	A	184	ASP	-1	-0.916	-0.956	65.822	0.002	0.002	0.000	0.000	0.000	0.000
121	A	185	LYS	1	0.908	0.946	66.802	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	186	LEU	0	-0.064	-0.029	64.542	0.000	0.000	0.000	0.000	0.000	0.000
123	A	187	GLY	0	0.008	0.028	69.007	0.000	0.000	0.000	0.000	0.000	0.000
124	A	188	ILE	0	-0.054	-0.024	65.279	0.000	0.000	0.000	0.000	0.000	0.000
125	A	189	SER	0	-0.003	-0.006	67.896	0.000	0.000	0.000	0.000	0.000	0.000
126	A	190	PHE	0	0.006	-0.009	62.159	0.000	0.000	0.000	0.000	0.000	0.000
127	A	191	GLU	-1	-0.912	-0.954	66.653	0.002	0.002	0.000	0.000	0.000	0.000
128	A	192	THR	0	-0.044	-0.023	62.947	0.000	0.000	0.000	0.000	0.000	0.000
129	A	193	ILE	0	0.024	0.021	65.896	0.000	0.000	0.000	0.000	0.000	0.000
130	A	194	LYS	1	0.839	0.913	63.257	0.000	0.000	0.000	0.000	0.000	0.000
131	A	195	SER	0	-0.008	-0.004	62.689	0.000	0.000	0.000	0.000	0.000	0.000
132	A	196	GLY	0	0.070	0.025	63.666	0.000	0.000	0.000	0.000	0.000	0.000
133	A	197	ALA	0	0.005	-0.002	63.433	0.000	0.000	0.000	0.000	0.000	0.000
134	A	198	HIS	0	-0.016	-0.019	58.701	0.000	0.000	0.000	0.000	0.000	0.000
135	A	199	ALA	0	-0.019	-0.002	58.443	0.000	0.000	0.000	0.000	0.000	0.000
136	A	200	ASP	-1	-0.762	-0.853	58.402	0.001	0.001	0.000	0.000	0.000	0.000
137	A	201	ILE	0	0.008	-0.001	54.913	0.000	0.000	0.000	0.000	0.000	0.000
138	A	202	MET	0	-0.033	-0.030	50.837	0.000	0.000	0.000	0.000	0.000	0.000
139	A	203	SER	0	0.006	0.019	55.376	0.001	0.001	0.000	0.000	0.000	0.000
140	A	204	PRO	0	0.042	0.022	55.827	0.000	0.000	0.000	0.000	0.000	0.000
141	A	205	SER	0	-0.081	-0.026	57.732	0.000	0.000	0.000	0.000	0.000	0.000
142	A	206	ARG	1	0.754	0.824	60.996	0.000	0.000	0.000	0.000	0.000	0.000
143	A	207	GLU	-1	-0.876	-0.928	60.998	0.001	0.001	0.000	0.000	0.000	0.000
144	A	208	MET	0	-0.007	0.010	54.492	0.000	0.000	0.000	0.000	0.000	0.000
145	A	209	THR	0	0.041	0.012	60.214	0.000	0.000	0.000	0.000	0.000	0.000
146	A	210	LYS	1	0.939	0.949	59.123	0.003	0.003	0.000	0.000	0.000	0.000
147	A	211	GLU	-1	-0.870	-0.944	59.812	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	212	GLU	-1	-0.753	-0.862	57.830	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	213	LYS	1	0.974	0.984	55.814	0.002	0.002	0.000	0.000	0.000	0.000
150	A	214	ASN	0	-0.004	0.009	54.753	0.000	0.000	0.000	0.000	0.000	0.000
151	A	215	ILE	0	0.017	0.019	54.088	0.000	0.000	0.000	0.000	0.000	0.000
152	A	216	MET	0	0.012	-0.001	51.582	0.000	0.000	0.000	0.000	0.000	0.000
153	A	217	GLN	0	-0.061	-0.026	50.088	0.000	0.000	0.000	0.000	0.000	0.000
154	A	218	SER	0	-0.013	-0.004	50.005	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	219	MET	0	-0.004	-0.006	47.541	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	220	VAL	0	-0.006	-0.001	45.891	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	221	ASP	-1	-0.837	-0.928	45.217	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	222	ASN	0	-0.016	-0.016	45.013	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	223	SER	0	-0.037	-0.013	41.271	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	224	TYR	0	-0.057	-0.047	40.527	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	225	GLU	-1	-0.831	-0.907	40.879	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	226	GLY	0	-0.006	0.006	39.031	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	227	PHE	0	-0.023	-0.015	34.253	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	228	VAL	0	0.008	-0.004	36.269	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	229	ASP	-1	-0.855	-0.902	36.360	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	230	VAL	0	0.013	0.010	32.005	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	231	ILE	0	0.009	0.010	32.092	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	232	SER	0	-0.107	-0.095	32.959	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	233	LYS	1	0.834	0.883	31.538	0.025	0.025	0.000	0.000	0.000	0.000
170	A	234	GLY	0	0.005	0.018	28.729	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	235	ARG	1	0.768	0.843	26.166	0.041	0.041	0.000	0.000	0.000	0.000
172	A	236	GLY	0	-0.013	0.015	30.578	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	237	MET	0	-0.016	0.005	32.346	0.001	0.001	0.000	0.000	0.000	0.000
174	A	238	PRO	0	0.034	0.051	35.556	0.001	0.001	0.000	0.000	0.000	0.000
175	A	239	LYS	1	0.974	0.958	39.085	0.022	0.022	0.000	0.000	0.000	0.000
176	A	240	ALA	0	0.001	0.008	40.703	0.001	0.001	0.000	0.000	0.000	0.000
177	A	241	GLU	-1	-0.880	-0.956	39.647	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	242	VAL	0	0.014	0.010	36.718	0.001	0.001	0.000	0.000	0.000	0.000
179	A	243	LYS	1	0.855	0.897	39.376	0.015	0.015	0.000	0.000	0.000	0.000
180	A	244	LYS	1	0.834	0.937	42.785	0.019	0.019	0.000	0.000	0.000	0.000
181	A	245	ILE	0	0.002	0.016	36.851	0.001	0.001	0.000	0.000	0.000	0.000
182	A	246	ALA	0	-0.016	0.008	39.504	0.001	0.001	0.000	0.000	0.000	0.000
183	A	247	ASP	-1	-0.761	-0.844	41.069	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	248	GLY	0	0.011	0.003	41.748	0.001	0.001	0.000	0.000	0.000	0.000
185	A	249	ARG	1	0.831	0.916	40.869	0.010	0.010	0.000	0.000	0.000	0.000
186	A	250	VAL	0	0.003	0.005	37.981	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	251	TYR	0	-0.047	-0.052	35.648	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	252	ASP	-1	-0.825	-0.891	34.685	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	253	GLY	0	0.089	0.030	30.812	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	254	ARG	1	0.920	0.959	31.491	0.008	0.008	0.000	0.000	0.000	0.000
191	A	255	GLN	0	0.003	-0.016	33.248	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	256	ALA	0	0.049	0.029	31.798	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	257	LYS	1	0.940	0.983	27.590	0.037	0.037	0.000	0.000	0.000	0.000
194	A	258	LYS	1	0.857	0.923	31.185	0.018	0.018	0.000	0.000	0.000	0.000
195	A	259	LEU	0	-0.019	-0.003	34.501	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	260	ASN	0	0.001	0.013	30.212	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	261	LEU	0	-0.002	0.013	31.436	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	262	VAL	0	0.003	0.025	26.854	0.000	0.000	0.000	0.000	0.000	0.000
199	A	263	ASP	-1	-0.770	-0.851	23.961	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	264	GLU	-1	-0.982	-0.991	21.742	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	265	LEU	0	-0.078	-0.049	24.781	0.005	0.005	0.000	0.000	0.000	0.000
202	A	266	GLY	0	0.012	0.003	22.284	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	267	PHE	0	0.005	-0.006	21.797	0.002	0.002	0.000	0.000	0.000	0.000
204	A	268	TYR	0	0.014	-0.003	14.759	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	269	ASP	-1	-0.850	-0.930	16.318	0.068	0.068	0.000	0.000	0.000	0.000
206	A	270	ASP	-1	-0.834	-0.908	15.859	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	271	THR	0	-0.033	-0.014	16.847	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	272	ILE	0	-0.012	-0.008	11.168	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	273	THR	0	-0.047	-0.029	12.038	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	274	ALA	0	-0.003	-0.003	12.998	-0.052	-0.052	0.000	0.000	0.000	0.000
211	A	275	MET	0	-0.006	0.026	11.436	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	276	LYS	1	0.930	0.972	7.296	-0.215	-0.215	0.000	0.000	0.000	0.000
213	A	277	LYS	1	0.909	0.953	9.935	0.065	0.065	0.000	0.000	0.000	0.000
214	A	278	ASP	-1	-0.828	-0.886	12.660	-0.183	-0.183	0.000	0.000	0.000	0.000
215	A	279	HIS	0	0.035	0.035	11.075	0.001	0.001	0.000	0.000	0.000	0.000
216	A	280	LYS	1	0.954	0.971	7.623	0.459	0.459	0.000	0.000	0.000	0.000
217	A	281	ASP	-1	-0.913	-0.969	6.006	-0.710	-0.710	0.000	0.000	0.000	0.000
218	A	282	LEU	0	0.035	0.006	5.004	-0.512	-0.458	-0.001	-0.002	-0.050	0.000
219	A	283	LYS	1	0.834	0.933	5.989	0.432	0.432	0.000	0.000	0.000	0.000
220	A	284	ASN	0	-0.075	-0.047	2.060	-1.388	-3.205	9.065	-3.138	-4.110	-0.005
221	A	285	ALA	0	0.004	0.020	2.441	0.739	1.834	2.408	-1.493	-2.010	-0.015
222	A	286	SER	0	-0.014	-0.007	4.110	0.433	0.629	-0.001	-0.010	-0.185	0.000
223	A	287	VAL	0	-0.001	-0.009	6.360	-0.299	-0.299	0.000	0.000	0.000	0.000
224	A	288	ILE	0	-0.018	-0.002	9.966	0.062	0.062	0.000	0.000	0.000	0.000
225	A	289	SER	0	0.025	0.001	12.584	-0.042	-0.042	0.000	0.000	0.000	0.000
226	A	290	TYR	0	-0.005	-0.014	15.995	0.006	0.006	0.000	0.000	0.000	0.000
227	A	291	GLU	-1	-0.902	-0.926	19.286	0.051	0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:PRO)