FMO DATABASE

FMODB ID: 6NMKZ

Calculation Name: 5EWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EWP

Chain ID: A

ChEMBL ID:

UniProt ID: W7FPA1

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3026590.435022
FMO2-HF: Nuclear repulsion	2930095.942018
FMO2-HF: Total energy	-96494.493004
FMO2-MP2: Total energy	-96772.826965

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:32:LEU)

Summations of interaction energy for fragment #1(A:32:LEU)

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.
-3.068	-0.373	-0.023	-1.423	-1.249	0.006

Interaction energy analysis for fragmet #1(A:32:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.008

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	34	PHE	0	-0.010	-0.001	3.800	-2.668	0.027	-0.023	-1.423	-1.249	0.006
4	A	35	THR	0	0.048	0.020	6.588	0.403	0.403	0.000	0.000	0.000	0.000
5	A	36	SER	0	0.028	0.015	8.190	0.026	0.026	0.000	0.000	0.000	0.000
6	A	37	ASN	0	0.051	0.003	10.943	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	38	ASP	-1	-0.783	-0.853	13.053	-0.332	-0.332	0.000	0.000	0.000	0.000
8	A	39	ILE	0	0.007	0.002	8.898	0.043	0.043	0.000	0.000	0.000	0.000
9	A	40	LEU	0	0.008	0.010	6.868	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	41	ARG	1	0.743	0.840	10.592	0.381	0.381	0.000	0.000	0.000	0.000
11	A	42	PHE	0	-0.018	-0.015	12.277	0.060	0.060	0.000	0.000	0.000	0.000
12	A	43	ASP	-1	-0.874	-0.942	8.242	-0.516	-0.516	0.000	0.000	0.000	0.000
13	A	44	LYS	1	0.840	0.912	11.480	0.303	0.303	0.000	0.000	0.000	0.000
14	A	45	ALA	0	-0.007	-0.016	13.222	0.048	0.048	0.000	0.000	0.000	0.000
15	A	46	TYR	0	-0.060	-0.034	13.351	0.041	0.041	0.000	0.000	0.000	0.000
16	A	47	ASP	-1	-0.918	-0.955	11.441	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	48	GLU	-1	-0.937	-0.954	14.964	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	49	ASN	0	-0.055	-0.018	18.086	0.011	0.011	0.000	0.000	0.000	0.000
19	A	50	ASP	-1	-0.869	-0.921	19.405	-0.162	-0.162	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.020	-0.003	21.054	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	52	GLN	0	-0.022	-0.018	24.014	0.005	0.005	0.000	0.000	0.000	0.000
22	A	53	GLU	-1	-0.751	-0.854	18.222	-0.274	-0.274	0.000	0.000	0.000	0.000
23	A	54	PHE	0	0.051	0.020	16.955	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	55	VAL	0	-0.013	-0.007	21.207	0.000	0.000	0.000	0.000	0.000	0.000
25	A	56	ASN	0	-0.061	-0.035	22.306	0.015	0.015	0.000	0.000	0.000	0.000
26	A	57	LEU	0	-0.018	-0.001	17.027	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	58	CYS	0	-0.055	-0.004	20.856	0.002	0.002	0.000	0.000	0.000	0.000
28	A	59	SER	0	-0.065	-0.036	23.182	0.004	0.004	0.000	0.000	0.000	0.000
29	A	60	SER	0	-0.011	-0.032	18.258	0.001	0.001	0.000	0.000	0.000	0.000
30	A	61	THR	0	0.018	-0.007	20.860	0.017	0.017	0.000	0.000	0.000	0.000
31	A	62	CYS	0	-0.065	-0.016	14.564	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.934	-0.964	16.660	-0.157	-0.157	0.000	0.000	0.000	0.000
33	A	64	ILE	0	-0.035	-0.012	13.578	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	65	GLU	-1	-0.933	-0.959	10.001	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	66	LYS	1	0.723	0.832	14.245	0.001	0.001	0.000	0.000	0.000	0.000
36	A	67	LEU	0	0.040	0.019	15.109	0.013	0.013	0.000	0.000	0.000	0.000
37	A	68	GLU	-1	-0.928	-0.937	14.255	0.049	0.049	0.000	0.000	0.000	0.000
38	A	69	ASP	-1	-0.884	-0.951	17.589	0.030	0.030	0.000	0.000	0.000	0.000
39	A	70	ARG	1	0.847	0.906	20.463	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	71	MET	0	0.005	0.004	18.625	0.001	0.001	0.000	0.000	0.000	0.000
41	A	72	HIS	0	0.053	0.021	22.135	0.000	0.000	0.000	0.000	0.000	0.000
42	A	73	PRO	0	0.006	0.010	25.850	0.002	0.002	0.000	0.000	0.000	0.000
43	A	74	TRP	0	-0.024	-0.013	29.067	0.001	0.001	0.000	0.000	0.000	0.000
44	A	75	ALA	0	-0.023	-0.004	26.482	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	76	ALA	0	-0.012	-0.009	26.258	0.004	0.004	0.000	0.000	0.000	0.000
46	A	77	ASP	-1	-0.801	-0.896	20.876	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	78	PRO	0	-0.039	-0.027	18.975	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	79	LYS	1	0.862	0.913	19.280	0.088	0.088	0.000	0.000	0.000	0.000
49	A	80	THR	0	0.000	-0.002	18.060	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	81	ILE	0	0.066	0.035	13.094	0.019	0.019	0.000	0.000	0.000	0.000
51	A	82	GLY	0	-0.009	0.025	17.202	0.012	0.012	0.000	0.000	0.000	0.000
52	A	83	ALA	0	-0.029	-0.017	20.908	0.012	0.012	0.000	0.000	0.000	0.000
53	A	84	LEU	0	0.037	0.026	14.655	0.018	0.018	0.000	0.000	0.000	0.000
54	A	85	SER	0	0.010	-0.011	18.672	0.004	0.004	0.000	0.000	0.000	0.000
55	A	86	ALA	0	0.006	-0.005	19.983	0.012	0.012	0.000	0.000	0.000	0.000
56	A	87	THR	0	-0.031	-0.028	20.795	0.015	0.015	0.000	0.000	0.000	0.000
57	A	88	GLN	0	0.014	0.010	17.213	0.021	0.021	0.000	0.000	0.000	0.000
58	A	89	LEU	0	-0.014	-0.004	21.086	0.010	0.010	0.000	0.000	0.000	0.000
59	A	90	ALA	0	-0.011	-0.007	24.256	0.009	0.009	0.000	0.000	0.000	0.000
60	A	91	ILE	0	-0.005	0.003	21.120	0.010	0.010	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.001	0.016	22.405	0.009	0.009	0.000	0.000	0.000	0.000
62	A	93	ALA	0	-0.022	-0.017	25.688	0.005	0.005	0.000	0.000	0.000	0.000
63	A	94	SER	0	-0.090	-0.046	27.241	0.006	0.006	0.000	0.000	0.000	0.000
64	A	95	LYS	1	0.916	0.963	24.081	0.027	0.027	0.000	0.000	0.000	0.000
65	A	96	GLU	-1	-0.873	-0.935	29.455	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	97	ASN	0	-0.075	-0.035	29.385	0.000	0.000	0.000	0.000	0.000	0.000
67	A	98	GLU	-1	-0.883	-0.941	27.371	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	99	PRO	0	0.047	0.021	30.995	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	100	HIS	0	-0.057	-0.033	27.959	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	101	TYR	0	0.037	0.008	25.603	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.876	0.933	29.779	0.024	0.024	0.000	0.000	0.000	0.000
72	A	103	ASP	-1	-0.797	-0.877	32.335	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	104	ALA	0	0.028	0.019	28.930	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	105	ILE	0	0.012	-0.002	27.137	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.681	0.808	29.741	0.048	0.048	0.000	0.000	0.000	0.000
76	A	107	GLU	-1	-0.927	-0.955	32.872	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	108	ALA	0	0.019	0.034	27.866	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	109	ASN	0	-0.031	-0.029	29.398	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.070	0.028	29.120	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	111	ILE	0	-0.015	-0.005	29.980	0.000	0.000	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.028	0.014	33.101	0.001	0.001	0.000	0.000	0.000	0.000
82	A	113	VAL	0	-0.017	0.001	26.946	0.000	0.000	0.000	0.000	0.000	0.000
83	A	114	PHE	0	0.036	0.003	26.391	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	115	ILE	0	0.009	0.000	30.499	0.003	0.003	0.000	0.000	0.000	0.000
85	A	116	ASN	0	-0.023	-0.013	30.135	0.008	0.008	0.000	0.000	0.000	0.000
86	A	117	LEU	0	-0.008	0.004	25.951	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	118	LEU	0	-0.020	-0.003	29.952	0.003	0.003	0.000	0.000	0.000	0.000
88	A	119	LYS	1	0.836	0.927	33.051	0.084	0.084	0.000	0.000	0.000	0.000
89	A	120	SER	0	-0.033	-0.001	28.571	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	121	HIS	0	-0.028	-0.027	31.242	0.008	0.008	0.000	0.000	0.000	0.000
91	A	122	GLU	-1	-0.883	-0.912	26.050	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	123	LEU	0	0.031	-0.004	28.497	0.000	0.000	0.000	0.000	0.000	0.000
93	A	124	ASP	-1	-0.748	-0.865	23.066	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	125	ARG	1	0.829	0.905	22.411	0.141	0.141	0.000	0.000	0.000	0.000
95	A	126	VAL	0	-0.014	0.002	26.660	0.002	0.002	0.000	0.000	0.000	0.000
96	A	127	HIS	0	0.033	0.003	28.006	0.003	0.003	0.000	0.000	0.000	0.000
97	A	128	ALA	0	0.051	0.037	24.938	0.004	0.004	0.000	0.000	0.000	0.000
98	A	129	ALA	0	-0.012	-0.003	26.894	0.001	0.001	0.000	0.000	0.000	0.000
99	A	130	VAL	0	-0.005	-0.013	29.470	0.003	0.003	0.000	0.000	0.000	0.000
100	A	131	VAL	0	0.005	0.007	28.047	0.004	0.004	0.000	0.000	0.000	0.000
101	A	132	ALA	0	0.025	0.020	27.699	0.004	0.004	0.000	0.000	0.000	0.000
102	A	133	LEU	0	-0.021	-0.024	29.563	0.002	0.002	0.000	0.000	0.000	0.000
103	A	134	SER	0	-0.016	-0.006	32.706	0.004	0.004	0.000	0.000	0.000	0.000
104	A	135	PHE	0	0.066	0.025	29.259	0.003	0.003	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.045	-0.016	30.241	0.002	0.002	0.000	0.000	0.000	0.000
106	A	137	SER	0	-0.048	-0.028	33.854	0.002	0.002	0.000	0.000	0.000	0.000
107	A	138	VAL	0	0.019	0.011	36.206	0.002	0.002	0.000	0.000	0.000	0.000
108	A	139	ASP	-1	-0.882	-0.930	37.387	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	140	ASN	0	-0.023	-0.035	36.854	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	141	VAL	0	0.070	0.030	39.409	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.962	0.982	39.607	0.042	0.042	0.000	0.000	0.000	0.000
112	A	143	ASN	0	0.006	0.011	34.522	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	144	CYS	0	-0.015	0.013	38.154	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	145	ILE	0	0.025	0.015	40.698	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	146	CYS	0	-0.002	0.008	37.765	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	147	MET	0	-0.042	-0.014	35.126	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	148	PHE	0	-0.038	-0.009	39.184	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	149	GLU	-1	-0.948	-0.984	42.501	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	150	SER	0	-0.059	-0.026	37.941	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	151	GLY	0	-0.029	-0.013	39.363	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	152	ALA	0	0.027	0.002	38.088	0.000	0.000	0.000	0.000	0.000	0.000
122	A	153	LEU	0	0.036	0.013	39.306	0.001	0.001	0.000	0.000	0.000	0.000
123	A	154	PRO	0	0.021	0.015	42.034	0.002	0.002	0.000	0.000	0.000	0.000
124	A	155	TYR	0	-0.013	-0.005	37.200	0.000	0.000	0.000	0.000	0.000	0.000
125	A	156	LEU	0	0.034	0.017	36.456	0.001	0.001	0.000	0.000	0.000	0.000
126	A	157	ILE	0	0.017	0.003	39.486	0.003	0.003	0.000	0.000	0.000	0.000
127	A	158	SER	0	-0.044	-0.030	40.130	0.003	0.003	0.000	0.000	0.000	0.000
128	A	159	GLY	0	0.040	0.017	38.273	0.001	0.001	0.000	0.000	0.000	0.000
129	A	160	MET	0	-0.042	-0.001	38.964	0.002	0.002	0.000	0.000	0.000	0.000
130	A	161	LYS	1	0.903	0.953	41.619	0.036	0.036	0.000	0.000	0.000	0.000
131	A	162	SER	0	-0.019	0.010	36.173	0.002	0.002	0.000	0.000	0.000	0.000
132	A	163	ASN	0	0.015	-0.001	39.019	0.002	0.002	0.000	0.000	0.000	0.000
133	A	164	ILE	0	-0.038	-0.006	32.831	0.002	0.002	0.000	0.000	0.000	0.000
134	A	165	ASP	-1	-0.785	-0.892	36.870	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	166	GLY	0	0.068	0.024	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	167	MET	0	-0.048	-0.010	34.162	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	168	LYS	1	0.873	0.945	35.561	0.017	0.017	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.075	0.039	38.437	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	170	ALA	0	0.037	0.026	35.058	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	171	CYS	0	-0.049	-0.018	36.796	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	172	ALA	0	0.023	0.009	38.642	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	173	GLN	0	0.013	0.014	39.135	0.001	0.001	0.000	0.000	0.000	0.000
143	A	174	THR	0	-0.011	-0.025	37.124	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	175	CYS	0	-0.088	-0.051	39.632	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	176	ARG	1	0.856	0.915	42.769	0.019	0.019	0.000	0.000	0.000	0.000
146	A	177	ASN	0	-0.005	-0.009	39.310	0.003	0.003	0.000	0.000	0.000	0.000
147	A	178	ILE	0	-0.016	-0.009	39.789	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	179	PHE	0	-0.027	-0.027	43.753	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	VAL	0	-0.024	-0.018	46.326	0.001	0.001	0.000	0.000	0.000	0.000
150	A	181	LEU	0	-0.028	0.003	44.010	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.801	-0.899	48.555	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	183	LYS	1	0.902	0.962	51.028	0.021	0.021	0.000	0.000	0.000	0.000
153	A	184	LYS	1	0.866	0.910	51.750	0.030	0.030	0.000	0.000	0.000	0.000
154	A	185	TYR	0	0.021	0.011	45.574	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	186	LYS	1	0.859	0.950	49.279	0.020	0.020	0.000	0.000	0.000	0.000
156	A	187	LYS	1	0.906	0.948	51.316	0.024	0.024	0.000	0.000	0.000	0.000
157	A	188	GLU	-1	-0.817	-0.884	47.972	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	189	PHE	0	0.038	0.007	45.317	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	190	LEU	0	-0.022	-0.009	48.956	0.000	0.000	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.796	0.885	50.641	0.035	0.035	0.000	0.000	0.000	0.000
161	A	192	LEU	0	-0.063	-0.027	45.715	0.000	0.000	0.000	0.000	0.000	0.000
162	A	193	GLY	0	-0.004	0.008	48.327	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	194	GLY	0	0.013	-0.010	47.415	0.001	0.001	0.000	0.000	0.000	0.000
164	A	195	ILE	0	0.038	0.010	48.361	0.001	0.001	0.000	0.000	0.000	0.000
165	A	196	THR	0	-0.017	-0.007	50.587	0.001	0.001	0.000	0.000	0.000	0.000
166	A	197	GLN	0	-0.021	-0.010	45.580	0.002	0.002	0.000	0.000	0.000	0.000
167	A	198	LEU	0	0.060	0.021	46.138	0.001	0.001	0.000	0.000	0.000	0.000
168	A	199	VAL	0	-0.005	0.006	48.275	0.001	0.001	0.000	0.000	0.000	0.000
169	A	200	ASN	0	-0.020	-0.021	48.315	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	LEU	0	-0.053	-0.017	43.726	0.001	0.001	0.000	0.000	0.000	0.000
171	A	202	LEU	0	-0.020	-0.003	47.262	0.001	0.001	0.000	0.000	0.000	0.000
172	A	203	GLU	-1	-0.884	-0.933	49.961	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	204	LEU	0	0.043	0.034	48.905	0.000	0.000	0.000	0.000	0.000	0.000
174	A	205	PRO	0	0.001	-0.005	45.849	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.018	-0.020	47.918	0.001	0.001	0.000	0.000	0.000	0.000
176	A	207	ASN	0	-0.067	-0.032	47.969	0.000	0.000	0.000	0.000	0.000	0.000
177	A	208	TYR	0	-0.005	-0.001	48.416	0.001	0.001	0.000	0.000	0.000	0.000
178	A	209	ASP	-1	-0.782	-0.853	47.449	0.007	0.007	0.000	0.000	0.000	0.000
179	A	210	ASP	-1	-0.921	-0.968	48.717	0.002	0.002	0.000	0.000	0.000	0.000
180	A	211	SER	0	-0.110	-0.068	46.902	0.001	0.001	0.000	0.000	0.000	0.000
181	A	212	GLN	0	-0.093	-0.059	42.670	0.000	0.000	0.000	0.000	0.000	0.000
182	A	213	PRO	0	0.030	0.006	43.132	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	214	LEU	0	-0.030	-0.001	44.728	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	215	TYR	0	0.035	0.005	40.798	0.000	0.000	0.000	0.000	0.000	0.000
185	A	216	THR	0	0.034	-0.010	41.617	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.019	-0.014	43.947	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	218	LEU	0	0.025	0.012	47.256	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	219	GLU	-1	-0.931	-0.971	41.663	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	220	ALA	0	-0.019	-0.015	46.199	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	221	ILE	0	-0.025	-0.005	47.806	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	222	TYR	0	0.038	0.013	47.808	0.000	0.000	0.000	0.000	0.000	0.000
192	A	223	HIS	0	0.021	0.007	43.497	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.041	-0.028	48.633	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	225	GLU	-1	-0.840	-0.918	51.988	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	226	ASP	-1	-0.768	-0.862	48.740	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	227	PHE	0	-0.086	-0.038	50.622	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	228	ILE	0	-0.021	-0.014	52.494	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	229	LEU	0	-0.012	0.000	55.174	0.000	0.000	0.000	0.000	0.000	0.000
199	A	230	ASN	0	-0.087	-0.054	54.635	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	231	ASP	-1	-0.895	-0.947	53.842	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	232	GLY	0	-0.024	-0.014	56.066	0.001	0.001	0.000	0.000	0.000	0.000
202	A	233	ASP	-1	-0.942	-0.963	58.298	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	234	GLU	-1	-0.846	-0.914	59.248	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	235	ILE	0	-0.013	-0.002	57.743	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	PRO	0	0.020	0.000	60.448	0.000	0.000	0.000	0.000	0.000	0.000
206	A	237	GLU	-1	-0.858	-0.934	58.618	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	238	PHE	0	0.000	-0.014	55.419	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	239	LEU	0	0.035	0.028	58.049	0.000	0.000	0.000	0.000	0.000	0.000
209	A	240	GLU	-1	-0.796	-0.909	60.333	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	241	ALA	0	-0.045	-0.008	56.703	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	VAL	0	0.037	0.019	54.930	0.000	0.000	0.000	0.000	0.000	0.000
212	A	243	LYS	1	0.852	0.961	57.431	0.013	0.013	0.000	0.000	0.000	0.000
213	A	244	ASN	0	-0.128	-0.047	60.292	0.001	0.001	0.000	0.000	0.000	0.000
214	A	245	SER	0	-0.026	-0.042	55.744	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	246	ASN	0	-0.004	-0.004	55.089	0.001	0.001	0.000	0.000	0.000	0.000
216	A	247	SER	0	0.028	0.006	55.775	0.001	0.001	0.000	0.000	0.000	0.000
217	A	248	ILE	0	0.061	0.027	56.790	0.001	0.001	0.000	0.000	0.000	0.000
218	A	249	LYS	1	0.795	0.907	55.229	0.012	0.012	0.000	0.000	0.000	0.000
219	A	250	ASN	0	0.001	-0.023	53.133	0.001	0.001	0.000	0.000	0.000	0.000
220	A	251	LEU	0	0.045	0.028	54.932	0.001	0.001	0.000	0.000	0.000	0.000
221	A	252	LYS	1	0.899	0.948	57.054	0.008	0.008	0.000	0.000	0.000	0.000
222	A	253	THR	0	-0.052	-0.024	55.771	0.001	0.001	0.000	0.000	0.000	0.000
223	A	254	LEU	0	0.048	0.019	51.560	0.001	0.001	0.000	0.000	0.000	0.000
224	A	255	GLN	0	-0.026	-0.006	55.398	0.001	0.001	0.000	0.000	0.000	0.000
225	A	256	GLN	0	-0.118	-0.065	57.920	0.001	0.001	0.000	0.000	0.000	0.000
226	A	257	CYS	0	0.005	0.028	53.486	0.000	0.000	0.000	0.000	0.000	0.000
227	A	258	PRO	0	-0.012	0.005	53.386	0.000	0.000	0.000	0.000	0.000	0.000
228	A	259	GLU	-1	-0.889	-0.964	48.725	0.001	0.001	0.000	0.000	0.000	0.000
229	A	260	GLN	0	-0.024	-0.007	53.527	0.000	0.000	0.000	0.000	0.000	0.000
230	A	261	ASP	-1	-0.890	-0.942	51.102	0.000	0.000	0.000	0.000	0.000	0.000
231	A	262	LEU	0	0.050	0.029	50.418	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	263	ALA	0	-0.036	-0.002	52.765	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	264	GLU	-1	-0.857	-0.945	56.442	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	265	ALA	0	0.005	0.007	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	266	SER	0	-0.037	-0.048	54.720	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	267	ASN	0	-0.040	-0.025	56.447	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	268	VAL	0	-0.006	0.000	57.838	0.000	0.000	0.000	0.000	0.000	0.000
238	A	269	LEU	0	-0.001	0.005	54.561	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	270	LEU	0	-0.039	-0.027	58.314	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	271	LEU	0	-0.011	-0.015	60.737	0.000	0.000	0.000	0.000	0.000	0.000
241	A	272	ARG	1	0.797	0.907	58.216	0.011	0.011	0.000	0.000	0.000	0.000
242	A	273	LEU	0	-0.050	-0.022	57.921	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	274	THR	0	-0.082	-0.031	62.551	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:LEU)