FMO DATABASE

FMODB ID: 2J4JR

Calculation Name: 5CQ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CQ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZQC8

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:

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3845007.030109
FMO2-HF: Nuclear repulsion	3729692.830169
FMO2-HF: Total energy	-115314.199941
FMO2-MP2: Total energy	-115643.254944

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:36:VAL)

Summations of interaction energy for fragment #1(A:36:VAL)

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.
2.503	-8.77	35.605	-7.342	-16.989	-0.04

Interaction energy analysis for fragmet #1(A:36:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.020

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	38	ASP	-1	-0.872	-0.998	3.803	-1.855	0.041	-0.013	-0.679	-1.205	0.000
4	A	39	ARG	1	1.047	1.039	1.878	1.318	-1.817	8.338	-2.190	-3.013	0.001
5	A	40	PHE	0	0.037	0.005	2.072	2.144	-8.088	27.267	-4.447	-12.587	-0.041
6	A	41	LYS	1	0.892	0.996	3.710	0.644	0.842	0.013	-0.026	-0.184	0.000
7	A	42	ASP	-1	-0.962	-0.984	6.332	-0.146	-0.146	0.000	0.000	0.000	0.000
8	A	43	CYS	0	-0.050	-0.046	6.155	0.066	0.066	0.000	0.000	0.000	0.000
9	A	44	PHE	0	-0.017	0.000	7.063	0.072	0.072	0.000	0.000	0.000	0.000
10	A	45	ARG	1	0.896	0.970	8.999	0.314	0.314	0.000	0.000	0.000	0.000
11	A	46	THR	0	0.070	0.044	11.244	0.019	0.019	0.000	0.000	0.000	0.000
12	A	47	HIS	0	0.033	-0.008	14.783	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	48	LYS	1	0.957	0.974	15.272	0.178	0.178	0.000	0.000	0.000	0.000
14	A	49	LYS	1	0.991	0.967	19.535	0.082	0.082	0.000	0.000	0.000	0.000
15	A	50	GLN	0	-0.015	-0.005	20.365	0.011	0.011	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.793	-0.897	20.942	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	52	VAL	0	-0.077	-0.008	23.606	0.007	0.007	0.000	0.000	0.000	0.000
18	A	53	LEU	0	-0.018	-0.011	25.134	0.006	0.006	0.000	0.000	0.000	0.000
19	A	54	GLU	-1	-0.903	-1.001	24.830	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	55	VAL	0	-0.004	0.015	27.320	0.003	0.003	0.000	0.000	0.000	0.000
21	A	56	LEU	0	-0.045	0.001	29.072	0.002	0.002	0.000	0.000	0.000	0.000
22	A	57	TYR	0	-0.026	-0.016	30.920	0.004	0.004	0.000	0.000	0.000	0.000
23	A	58	THR	0	0.056	0.016	31.705	0.004	0.004	0.000	0.000	0.000	0.000
24	A	59	LEU	0	-0.072	-0.034	33.388	0.003	0.003	0.000	0.000	0.000	0.000
25	A	60	ILE	0	-0.036	-0.018	34.398	0.002	0.002	0.000	0.000	0.000	0.000
26	A	61	HIS	0	-0.051	-0.009	36.417	0.002	0.002	0.000	0.000	0.000	0.000
27	A	62	GLY	0	-0.029	0.003	38.119	0.003	0.003	0.000	0.000	0.000	0.000
28	A	76	THR	0	0.060	0.016	40.900	0.000	0.000	0.000	0.000	0.000	0.000
29	A	77	GLY	0	-0.055	-0.019	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	78	MET	0	0.038	0.013	42.541	0.000	0.000	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.880	-0.943	43.500	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	80	LYS	1	0.861	0.930	36.653	0.051	0.051	0.000	0.000	0.000	0.000
33	A	81	ILE	0	0.016	0.011	40.463	0.000	0.000	0.000	0.000	0.000	0.000
34	A	82	HIS	0	0.020	0.041	41.928	0.000	0.000	0.000	0.000	0.000	0.000
35	A	83	ALA	0	0.081	0.064	40.055	0.001	0.001	0.000	0.000	0.000	0.000
36	A	84	PHE	0	-0.055	-0.023	33.868	0.000	0.000	0.000	0.000	0.000	0.000
37	A	85	THR	0	-0.026	-0.044	38.870	0.001	0.001	0.000	0.000	0.000	0.000
38	A	86	GLN	0	0.008	-0.007	41.382	0.000	0.000	0.000	0.000	0.000	0.000
39	A	87	LEU	0	-0.046	-0.039	34.740	0.001	0.001	0.000	0.000	0.000	0.000
40	A	88	LYS	1	0.876	0.957	37.729	0.030	0.030	0.000	0.000	0.000	0.000
41	A	89	GLU	-1	-0.926	-0.971	38.715	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	90	TYR	0	-0.065	-0.005	40.068	0.002	0.002	0.000	0.000	0.000	0.000
43	A	91	ALA	0	-0.045	-0.036	36.925	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	92	ASN	0	0.008	-0.002	38.527	0.002	0.002	0.000	0.000	0.000	0.000
45	A	93	PRO	0	0.040	0.006	38.281	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	94	SER	0	0.002	0.023	34.711	0.000	0.000	0.000	0.000	0.000	0.000
47	A	95	GLN	0	-0.061	-0.037	31.498	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	96	GLN	0	0.059	0.018	34.561	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	97	ASP	-1	-0.924	-0.965	34.755	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	98	ARG	1	0.768	0.903	27.500	0.042	0.042	0.000	0.000	0.000	0.000
51	A	99	PHE	0	-0.011	-0.002	31.785	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	100	VAL	0	-0.005	-0.006	32.700	0.004	0.004	0.000	0.000	0.000	0.000
53	A	101	MET	0	-0.005	-0.012	34.780	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	102	ARG	1	0.998	1.013	31.549	0.046	0.046	0.000	0.000	0.000	0.000
55	A	103	PHE	0	0.037	0.019	36.458	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	104	ASP	-1	-0.810	-0.900	34.181	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	105	MET	0	-0.003	-0.014	33.125	0.002	0.002	0.000	0.000	0.000	0.000
58	A	106	ASN	0	-0.036	-0.018	36.259	0.003	0.003	0.000	0.000	0.000	0.000
59	A	107	GLN	0	0.024	0.024	38.184	0.001	0.001	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.076	-0.033	37.397	0.000	0.000	0.000	0.000	0.000	0.000
61	A	109	GLN	0	-0.057	-0.061	33.762	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	110	VAL	0	0.024	0.044	37.445	0.001	0.001	0.000	0.000	0.000	0.000
63	A	111	LEU	0	-0.066	-0.033	31.827	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	112	PHE	0	0.027	0.006	33.587	0.003	0.003	0.000	0.000	0.000	0.000
65	A	113	GLU	-1	-0.904	-0.963	29.964	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	114	ILE	0	0.042	0.027	28.290	0.004	0.004	0.000	0.000	0.000	0.000
67	A	115	ASP	-1	-0.897	-0.951	26.188	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	116	GLY	0	-0.069	-0.037	25.807	0.002	0.002	0.000	0.000	0.000	0.000
69	A	117	LYS	1	0.890	0.949	21.445	0.082	0.082	0.000	0.000	0.000	0.000
70	A	118	VAL	0	0.038	0.026	26.156	0.003	0.003	0.000	0.000	0.000	0.000
71	A	119	ILE	0	-0.046	-0.020	27.344	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	120	ASP	-1	-0.773	-0.876	29.613	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	121	LYS	1	0.914	0.959	29.700	0.072	0.072	0.000	0.000	0.000	0.000
74	A	122	CYS	0	-0.038	-0.031	34.502	0.000	0.000	0.000	0.000	0.000	0.000
75	A	123	ASN	0	-0.003	0.020	37.505	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	124	LEU	0	0.106	0.059	39.752	0.001	0.001	0.000	0.000	0.000	0.000
77	A	125	HIS	0	-0.015	0.007	42.175	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	126	ARG	1	0.976	0.971	40.773	0.045	0.045	0.000	0.000	0.000	0.000
79	A	127	LEU	0	-0.055	-0.010	42.550	0.001	0.001	0.000	0.000	0.000	0.000
80	A	128	LEU	0	0.003	-0.010	44.771	0.001	0.001	0.000	0.000	0.000	0.000
81	A	129	ASN	0	-0.100	-0.029	47.202	0.001	0.001	0.000	0.000	0.000	0.000
82	A	130	VAL	0	0.066	-0.016	47.718	0.001	0.001	0.000	0.000	0.000	0.000
83	A	131	SER	0	-0.008	-0.060	47.180	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	132	GLU	-1	-0.894	-0.976	42.959	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	133	ASN	0	-0.059	-0.028	44.246	0.000	0.000	0.000	0.000	0.000	0.000
86	A	134	CYS	0	0.001	0.007	46.451	0.002	0.002	0.000	0.000	0.000	0.000
87	A	135	ILE	0	-0.026	-0.013	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	136	PHE	0	0.020	-0.002	44.872	0.001	0.001	0.000	0.000	0.000	0.000
89	A	137	LYS	1	0.864	0.938	46.941	0.022	0.022	0.000	0.000	0.000	0.000
90	A	138	VAL	0	0.037	0.008	44.392	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	139	MET	0	-0.073	-0.012	45.395	0.001	0.001	0.000	0.000	0.000	0.000
92	A	140	GLU	-1	-0.900	-0.949	45.417	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	141	GLU	-1	-0.900	-0.977	40.653	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	142	ASP	-1	-0.872	-0.933	44.997	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	143	GLU	-1	-0.872	-0.939	48.021	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	144	GLU	-1	-0.899	-0.968	40.647	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	145	GLU	-1	-0.886	-0.951	43.161	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	146	LEU	0	-0.046	-0.004	45.882	0.000	0.000	0.000	0.000	0.000	0.000
99	A	147	PHE	0	0.067	0.011	44.744	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	148	LEU	0	0.012	0.005	41.749	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	149	LYS	1	0.900	0.939	45.339	0.018	0.018	0.000	0.000	0.000	0.000
102	A	150	ILE	0	-0.031	-0.012	47.858	0.000	0.000	0.000	0.000	0.000	0.000
103	A	151	CYS	0	-0.041	-0.023	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	152	ILE	0	0.021	0.017	44.627	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	153	LYS	1	0.856	0.933	47.045	0.019	0.019	0.000	0.000	0.000	0.000
106	A	154	TYR	0	-0.002	-0.011	49.623	0.000	0.000	0.000	0.000	0.000	0.000
107	A	155	GLY	0	0.007	-0.006	47.084	0.000	0.000	0.000	0.000	0.000	0.000
108	A	156	GLU	-1	-0.907	-0.973	48.009	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	157	LYS	1	0.934	0.962	50.005	0.019	0.019	0.000	0.000	0.000	0.000
110	A	158	ILE	0	-0.006	0.004	48.935	0.000	0.000	0.000	0.000	0.000	0.000
111	A	159	SER	0	-0.059	-0.024	47.771	0.000	0.000	0.000	0.000	0.000	0.000
112	A	160	ARG	1	0.884	0.945	49.715	0.021	0.021	0.000	0.000	0.000	0.000
113	A	161	TYR	0	-0.056	-0.026	52.603	0.001	0.001	0.000	0.000	0.000	0.000
114	A	162	PRO	0	0.071	0.030	52.542	0.000	0.000	0.000	0.000	0.000	0.000
115	A	163	GLU	-1	-0.926	-0.970	54.626	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	164	LEU	0	-0.050	-0.032	56.552	0.001	0.001	0.000	0.000	0.000	0.000
117	A	165	LEU	0	-0.046	-0.021	53.508	0.000	0.000	0.000	0.000	0.000	0.000
118	A	166	GLU	-1	-0.976	-0.971	57.777	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	167	GLY	0	-0.014	-0.001	61.085	0.000	0.000	0.000	0.000	0.000	0.000
120	A	168	PHE	0	-0.056	-0.041	62.372	0.001	0.001	0.000	0.000	0.000	0.000
121	A	169	ALA	0	0.128	0.064	56.945	0.000	0.000	0.000	0.000	0.000	0.000
122	A	170	ASN	0	-0.020	-0.028	58.132	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	171	LYS	1	1.004	1.020	60.474	0.018	0.018	0.000	0.000	0.000	0.000
124	A	172	LEU	0	0.010	0.026	52.847	0.000	0.000	0.000	0.000	0.000	0.000
125	A	173	LYS	1	0.929	0.966	56.724	0.020	0.020	0.000	0.000	0.000	0.000
126	A	174	ASP	-1	-0.907	-0.969	57.669	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	175	ALA	0	-0.029	-0.005	57.392	0.001	0.001	0.000	0.000	0.000	0.000
128	A	176	VAL	0	-0.033	-0.022	53.732	0.000	0.000	0.000	0.000	0.000	0.000
129	A	177	ASN	0	-0.108	-0.096	56.536	0.001	0.001	0.000	0.000	0.000	0.000
130	A	178	GLU	-1	-0.952	-0.980	59.212	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	179	ASP	-1	-0.853	-0.902	56.330	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	180	ASP	-1	-0.872	-0.963	58.470	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	181	ASP	-1	-0.887	-0.941	54.571	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	182	VAL	0	-0.037	-0.013	53.941	0.000	0.000	0.000	0.000	0.000	0.000
135	A	183	LYS	1	0.882	0.939	55.793	0.014	0.014	0.000	0.000	0.000	0.000
136	A	184	ASP	-1	-0.822	-0.883	57.226	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	185	GLU	-1	-0.902	-0.958	52.429	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	186	VAL	0	-0.020	-0.010	54.910	0.000	0.000	0.000	0.000	0.000	0.000
139	A	187	TYR	0	0.024	0.013	56.386	0.000	0.000	0.000	0.000	0.000	0.000
140	A	188	LYS	1	0.929	0.985	53.349	0.013	0.013	0.000	0.000	0.000	0.000
141	A	189	LEU	0	0.005	0.006	51.701	0.001	0.001	0.000	0.000	0.000	0.000
142	A	190	MET	0	-0.001	-0.005	55.186	0.000	0.000	0.000	0.000	0.000	0.000
143	A	191	ARG	1	0.748	0.880	57.799	0.012	0.012	0.000	0.000	0.000	0.000
144	A	192	SER	0	0.031	0.018	57.428	0.000	0.000	0.000	0.000	0.000	0.000
145	A	193	GLY	0	-0.039	-0.007	59.653	0.000	0.000	0.000	0.000	0.000	0.000
146	A	194	GLU	-1	-0.786	-0.882	63.021	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	195	ASP	-1	-0.862	-0.935	63.956	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	196	ARG	1	0.761	0.851	61.441	0.013	0.013	0.000	0.000	0.000	0.000
149	A	197	LYS	1	0.875	0.930	64.176	0.011	0.011	0.000	0.000	0.000	0.000
150	A	198	MET	0	-0.062	0.008	68.691	0.000	0.000	0.000	0.000	0.000	0.000
151	A	199	GLU	-1	-0.972	-0.982	71.241	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	200	CYS	0	-0.036	0.022	72.746	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	VAL	0	0.059	0.046	74.530	0.000	0.000	0.000	0.000	0.000	0.000
154	A	202	GLU	-1	-0.800	-0.884	76.426	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	203	TRP	0	-0.001	0.004	75.930	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.003	0.009	79.143	0.000	0.000	0.000	0.000	0.000	0.000
157	A	205	GLY	0	-0.041	-0.043	80.739	0.000	0.000	0.000	0.000	0.000	0.000
158	A	206	THR	0	-0.028	-0.002	77.716	0.000	0.000	0.000	0.000	0.000	0.000
159	A	207	LEU	0	-0.052	-0.021	75.299	0.000	0.000	0.000	0.000	0.000	0.000
160	A	208	THR	0	0.005	0.022	78.677	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	GLU	-1	-0.784	-0.933	78.581	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	210	GLU	-1	-0.922	-0.957	75.887	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	211	GLU	-1	-0.813	-0.908	74.628	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	212	LYS	1	0.894	0.963	73.583	0.009	0.009	0.000	0.000	0.000	0.000
165	A	213	ASN	0	-0.074	-0.071	73.106	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	214	LYS	1	0.912	0.972	70.320	0.009	0.009	0.000	0.000	0.000	0.000
167	A	215	LEU	0	0.021	0.011	68.760	0.000	0.000	0.000	0.000	0.000	0.000
168	A	216	ARG	1	0.900	0.985	69.150	0.011	0.011	0.000	0.000	0.000	0.000
169	A	217	CYS	0	-0.017	0.011	64.040	0.000	0.000	0.000	0.000	0.000	0.000
170	A	218	LEU	0	0.035	0.022	64.214	0.000	0.000	0.000	0.000	0.000	0.000
171	A	219	GLN	0	-0.014	-0.011	65.151	0.000	0.000	0.000	0.000	0.000	0.000
172	A	220	MET	0	-0.004	0.008	63.286	0.000	0.000	0.000	0.000	0.000	0.000
173	A	221	GLY	0	-0.012	0.003	65.991	0.000	0.000	0.000	0.000	0.000	0.000
174	A	222	SER	0	-0.065	-0.030	68.922	0.001	0.001	0.000	0.000	0.000	0.000
175	A	223	PHE	0	-0.003	-0.019	70.908	0.000	0.000	0.000	0.000	0.000	0.000
176	A	224	ASN	0	-0.024	-0.027	72.939	0.000	0.000	0.000	0.000	0.000	0.000
177	A	225	ILE	0	0.113	0.066	72.824	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	THR	0	0.001	0.022	73.597	0.000	0.000	0.000	0.000	0.000	0.000
179	A	227	THR	0	-0.069	-0.045	68.603	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	GLN	0	-0.018	-0.005	68.574	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	PHE	0	0.021	-0.011	66.932	0.000	0.000	0.000	0.000	0.000	0.000
182	A	230	PHE	0	0.016	0.015	62.504	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	LYS	1	0.837	0.919	60.282	0.016	0.016	0.000	0.000	0.000	0.000
184	A	232	ILE	0	-0.019	-0.001	60.863	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	GLY	0	0.045	0.021	59.926	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	TYR	0	-0.065	-0.102	60.999	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	TRP	0	0.011	0.017	56.483	0.000	0.000	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.879	-0.960	61.409	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	237	LEU	0	-0.014	0.013	58.475	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	GLU	-1	-0.936	-0.966	60.985	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	239	GLY	0	-0.035	-0.012	64.336	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	GLU	-1	-0.938	-0.981	62.718	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	241	VAL	0	-0.036	-0.024	64.836	0.000	0.000	0.000	0.000	0.000	0.000
194	A	242	LEU	0	-0.050	-0.027	59.805	0.000	0.000	0.000	0.000	0.000	0.000
195	A	243	PHE	0	0.014	0.013	62.166	0.000	0.000	0.000	0.000	0.000	0.000
196	A	244	ASP	-1	-0.757	-0.895	56.188	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	245	MET	0	-0.077	-0.010	58.487	0.000	0.000	0.000	0.000	0.000	0.000
198	A	246	VAL	0	-0.013	-0.003	55.857	0.000	0.000	0.000	0.000	0.000	0.000
199	A	247	HIS	0	0.029	0.011	49.423	0.000	0.000	0.000	0.000	0.000	0.000
200	A	248	PRO	0	0.022	0.018	52.575	0.000	0.000	0.000	0.000	0.000	0.000
201	A	249	THR	0	0.023	0.014	47.970	0.000	0.000	0.000	0.000	0.000	0.000
202	A	250	LEU	0	0.052	0.026	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	251	SER	0	-0.014	-0.015	52.706	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	TYR	0	-0.050	-0.054	51.386	0.000	0.000	0.000	0.000	0.000	0.000
205	A	253	LEU	0	-0.023	-0.005	49.351	0.000	0.000	0.000	0.000	0.000	0.000
206	A	254	LEU	0	0.024	0.020	52.999	0.000	0.000	0.000	0.000	0.000	0.000
207	A	255	GLN	0	0.005	0.020	56.099	0.001	0.001	0.000	0.000	0.000	0.000
208	A	256	ALA	0	-0.091	-0.056	56.577	0.001	0.001	0.000	0.000	0.000	0.000
209	A	257	TYR	0	0.036	0.041	48.586	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	258	LYS	1	0.933	0.959	53.483	0.023	0.023	0.000	0.000	0.000	0.000
211	A	259	PRO	0	0.011	0.024	51.201	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	260	SER	0	-0.030	-0.046	50.916	0.001	0.001	0.000	0.000	0.000	0.000
213	A	261	LEU	0	-0.054	-0.063	45.343	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	262	SER	0	0.254	0.225	48.686	0.000	0.000	0.000	0.000	0.000	0.000
215	A	263	SER	0	0.043	-0.179	50.465	0.000	0.000	0.000	0.000	0.000	0.000
216	A	264	ASP	-1	-1.085	-0.989	52.616	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	265	LEU	0	-0.061	0.089	50.886	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	266	ILE	0	-0.020	-0.018	53.283	0.001	0.001	0.000	0.000	0.000	0.000
219	A	267	GLU	-1	-0.851	-0.938	48.394	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	268	THR	0	0.042	-0.014	52.684	0.001	0.001	0.000	0.000	0.000	0.000
221	A	269	ASN	0	-0.014	-0.010	54.250	0.002	0.002	0.000	0.000	0.000	0.000
222	A	270	THR	0	-0.079	-0.029	53.074	0.001	0.001	0.000	0.000	0.000	0.000
223	A	271	MET	0	-0.039	0.099	50.730	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	272	LEU	0	0.046	0.036	54.193	0.000	0.000	0.000	0.000	0.000	0.000
225	A	273	PHE	0	-0.040	-0.006	56.842	0.001	0.001	0.000	0.000	0.000	0.000
226	A	274	SER	0	0.032	0.003	52.838	0.001	0.001	0.000	0.000	0.000	0.000
227	A	275	ASP	-1	-0.906	-0.955	54.976	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	276	VAL	0	-0.103	-0.043	57.303	0.001	0.001	0.000	0.000	0.000	0.000
229	A	277	LEU	0	-0.051	-0.032	55.921	0.001	0.001	0.000	0.000	0.000	0.000
230	A	278	ASN	0	0.064	0.021	51.711	0.001	0.001	0.000	0.000	0.000	0.000
231	A	279	LYS	1	0.953	1.005	55.806	0.017	0.017	0.000	0.000	0.000	0.000
232	A	280	ASP	-1	-0.752	-0.868	59.121	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	281	TYR	0	0.004	-0.006	53.602	0.000	0.000	0.000	0.000	0.000	0.000
234	A	282	ASP	-1	-0.836	-0.923	55.196	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	283	ASP	-1	-0.946	-0.977	57.901	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	284	TYR	0	-0.063	-0.078	59.543	0.001	0.001	0.000	0.000	0.000	0.000
237	A	285	GLN	0	-0.006	-0.021	56.151	0.001	0.001	0.000	0.000	0.000	0.000
238	A	286	ASN	0	-0.083	-0.041	58.940	0.001	0.001	0.000	0.000	0.000	0.000
239	A	287	ASN	0	-0.084	-0.038	61.001	0.001	0.001	0.000	0.000	0.000	0.000
240	A	288	LYS	1	0.891	0.942	58.697	0.013	0.013	0.000	0.000	0.000	0.000
241	A	289	ARG	1	0.896	0.945	63.119	0.009	0.009	0.000	0.000	0.000	0.000
242	A	290	GLU	-1	-0.881	-0.961	65.225	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	291	ILE	0	0.024	0.016	64.986	0.000	0.000	0.000	0.000	0.000	0.000
244	A	292	ASP	-1	-0.720	-0.818	63.104	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	293	ALA	0	-0.088	-0.040	66.754	0.000	0.000	0.000	0.000	0.000	0.000
246	A	294	ILE	0	-0.015	0.000	70.006	0.000	0.000	0.000	0.000	0.000	0.000
247	A	295	LEU	0	0.030	0.016	65.991	0.000	0.000	0.000	0.000	0.000	0.000
248	A	296	ARG	1	0.871	0.943	65.443	0.009	0.009	0.000	0.000	0.000	0.000
249	A	297	ARG	1	0.816	0.887	70.225	0.008	0.008	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.041	-0.021	72.172	0.000	0.000	0.000	0.000	0.000	0.000
251	A	299	TYR	0	0.036	0.037	67.209	0.000	0.000	0.000	0.000	0.000	0.000
252	A	300	ARG	1	0.818	0.927	68.945	0.007	0.007	0.000	0.000	0.000	0.000
253	A	301	SER	0	-0.054	-0.026	73.886	0.000	0.000	0.000	0.000	0.000	0.000
254	A	302	HIS	0	-0.024	-0.026	74.373	0.000	0.000	0.000	0.000	0.000	0.000
255	A	303	ASN	0	0.013	-0.004	74.473	0.000	0.000	0.000	0.000	0.000	0.000
256	A	304	ASN	0	0.003	0.004	69.866	0.000	0.000	0.000	0.000	0.000	0.000
257	A	305	THR	0	0.044	0.037	69.152	0.000	0.000	0.000	0.000	0.000	0.000
258	A	306	LEU	0	-0.014	-0.021	67.030	0.000	0.000	0.000	0.000	0.000	0.000
259	A	307	PHE	0	-0.002	-0.005	69.201	0.000	0.000	0.000	0.000	0.000	0.000
260	A	308	ILE	0	-0.028	-0.002	70.542	0.000	0.000	0.000	0.000	0.000	0.000
261	A	309	SER	0	0.013	-0.021	73.748	0.000	0.000	0.000	0.000	0.000	0.000
262	A	310	GLU	-1	-0.960	-1.004	76.201	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	311	LYS	1	0.910	0.946	79.278	0.008	0.008	0.000	0.000	0.000	0.000
264	A	312	SER	0	-0.038	-0.025	79.726	0.000	0.000	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.052	0.002	76.200	0.000	0.000	0.000	0.000	0.000	0.000
266	A	314	CYS	0	0.012	-0.057	72.754	0.000	0.000	0.000	0.000	0.000	0.000
267	A	315	ARG	1	0.887	0.953	68.804	0.013	0.013	0.000	0.000	0.000	0.000
268	A	316	ASN	0	0.000	-0.028	68.470	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	317	MET	0	-0.062	0.000	65.569	0.000	0.000	0.000	0.000	0.000	0.000
270	A	318	LEU	0	0.023	-0.001	59.959	0.000	0.000	0.000	0.000	0.000	0.000
271	A	319	ILE	0	-0.032	0.004	58.078	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:36:VAL)