FMO DATABASE

FMODB ID: 6NZNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3845288.228756
FMO2-HF: Nuclear repulsion	3729971.096275
FMO2-HF: Total energy	-115317.132481
FMO2-MP2: Total energy	-115645.933086

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.
-6.658	-2.536	10.847	-4.324	-10.646	-0.03

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 : 0.004 / q_NPA : -0.014

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	-0.908	-0.997	3.803	-2.354	-0.609	-0.018	-0.659	-1.068	0.001
4	A	39	ARG	1	1.034	1.035	2.263	0.059	-0.061	4.467	-1.287	-3.060	0.002
5	A	40	PHE	0	0.027	0.010	2.230	-4.472	-2.127	6.394	-2.343	-6.397	-0.033
6	A	41	LYS	1	0.914	0.986	3.987	0.151	0.303	0.004	-0.035	-0.121	0.000
7	A	42	ASP	-1	-0.872	-0.932	6.363	-0.222	-0.222	0.000	0.000	0.000	0.000
8	A	43	CYS	0	-0.061	-0.049	6.173	0.056	0.056	0.000	0.000	0.000	0.000
9	A	44	PHE	0	-0.008	-0.004	7.216	0.041	0.041	0.000	0.000	0.000	0.000
10	A	45	ARG	1	0.807	0.919	9.204	0.260	0.260	0.000	0.000	0.000	0.000
11	A	46	THR	0	0.071	0.041	11.453	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	47	HIS	0	0.013	-0.011	14.982	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	48	LYS	1	0.982	0.987	16.089	0.086	0.086	0.000	0.000	0.000	0.000
14	A	49	LYS	1	0.974	0.964	19.667	0.070	0.070	0.000	0.000	0.000	0.000
15	A	50	GLN	0	-0.050	-0.015	20.260	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.747	-0.880	21.003	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	52	VAL	0	-0.063	-0.017	23.723	0.006	0.006	0.000	0.000	0.000	0.000
18	A	53	LEU	0	-0.013	0.001	25.264	0.003	0.003	0.000	0.000	0.000	0.000
19	A	54	GLU	-1	-0.923	-1.003	24.741	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	55	VAL	0	-0.009	0.002	27.377	0.003	0.003	0.000	0.000	0.000	0.000
21	A	56	LEU	0	-0.054	-0.009	29.172	0.004	0.004	0.000	0.000	0.000	0.000
22	A	57	TYR	0	-0.025	0.004	31.005	0.003	0.003	0.000	0.000	0.000	0.000
23	A	58	THR	0	0.072	0.018	31.814	0.002	0.002	0.000	0.000	0.000	0.000
24	A	59	LEU	0	-0.065	-0.029	33.538	0.002	0.002	0.000	0.000	0.000	0.000
25	A	60	ILE	0	-0.041	-0.024	34.565	0.001	0.001	0.000	0.000	0.000	0.000
26	A	61	HIS	0	-0.058	-0.021	35.806	0.002	0.002	0.000	0.000	0.000	0.000
27	A	62	GLY	0	-0.028	0.004	38.281	0.001	0.001	0.000	0.000	0.000	0.000
28	A	76	THR	0	0.014	-0.004	41.235	0.000	0.000	0.000	0.000	0.000	0.000
29	A	77	GLY	0	-0.062	-0.020	41.964	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	78	MET	0	0.035	0.018	42.520	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.821	-0.919	43.748	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	80	LYS	1	0.812	0.890	36.146	0.032	0.032	0.000	0.000	0.000	0.000
33	A	81	ILE	0	0.003	0.004	40.449	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	82	HIS	0	0.035	0.037	41.880	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	83	ALA	0	0.072	0.048	40.239	0.000	0.000	0.000	0.000	0.000	0.000
36	A	84	PHE	0	-0.035	-0.014	33.682	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	85	THR	0	0.015	-0.018	38.816	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	86	GLN	0	-0.042	-0.022	41.314	0.000	0.000	0.000	0.000	0.000	0.000
39	A	87	LEU	0	-0.036	-0.036	34.765	0.000	0.000	0.000	0.000	0.000	0.000
40	A	88	LYS	1	0.858	0.937	37.543	0.036	0.036	0.000	0.000	0.000	0.000
41	A	89	GLU	-1	-0.881	-0.954	38.641	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	90	TYR	0	-0.076	-0.024	40.150	0.001	0.001	0.000	0.000	0.000	0.000
43	A	91	ALA	0	-0.025	-0.026	36.804	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	92	ASN	0	-0.006	-0.006	38.449	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	93	PRO	0	0.071	0.028	38.154	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	94	SER	0	-0.019	0.011	34.659	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	95	GLN	0	-0.042	-0.020	31.055	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	96	GLN	0	-0.006	-0.001	34.417	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	97	ASP	-1	-0.908	-0.958	34.779	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	98	ARG	1	0.722	0.842	27.351	0.050	0.050	0.000	0.000	0.000	0.000
51	A	99	PHE	0	0.003	0.000	31.635	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	100	VAL	0	0.000	0.006	32.497	0.002	0.002	0.000	0.000	0.000	0.000
53	A	101	MET	0	-0.013	0.001	34.629	0.000	0.000	0.000	0.000	0.000	0.000
54	A	102	ARG	1	0.879	0.936	31.113	0.054	0.054	0.000	0.000	0.000	0.000
55	A	103	PHE	0	0.019	0.016	36.541	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	104	ASP	-1	-0.841	-0.914	34.011	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	105	MET	0	0.005	-0.011	32.874	0.002	0.002	0.000	0.000	0.000	0.000
58	A	106	ASN	0	-0.052	-0.028	36.314	0.001	0.001	0.000	0.000	0.000	0.000
59	A	107	GLN	0	-0.001	0.002	38.229	0.003	0.003	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.075	-0.033	37.420	0.002	0.002	0.000	0.000	0.000	0.000
61	A	109	GLN	0	-0.041	-0.043	33.933	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	110	VAL	0	0.054	0.050	37.491	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	111	LEU	0	-0.059	-0.033	31.753	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	112	PHE	0	0.049	0.017	33.569	0.001	0.001	0.000	0.000	0.000	0.000
65	A	113	GLU	-1	-0.821	-0.914	29.653	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	114	ILE	0	0.044	0.031	28.474	0.002	0.002	0.000	0.000	0.000	0.000
67	A	115	ASP	-1	-0.888	-0.914	26.005	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	116	GLY	0	-0.053	-0.029	25.689	0.001	0.001	0.000	0.000	0.000	0.000
69	A	117	LYS	1	0.892	0.949	21.240	0.089	0.089	0.000	0.000	0.000	0.000
70	A	118	VAL	0	0.026	0.017	26.010	0.004	0.004	0.000	0.000	0.000	0.000
71	A	119	ILE	0	-0.041	-0.023	27.282	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	120	ASP	-1	-0.753	-0.850	29.581	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	121	LYS	1	0.853	0.923	30.534	0.049	0.049	0.000	0.000	0.000	0.000
74	A	122	CYS	0	-0.024	-0.021	34.510	0.003	0.003	0.000	0.000	0.000	0.000
75	A	123	ASN	0	-0.037	0.017	37.641	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	124	LEU	0	0.108	0.064	39.729	0.002	0.002	0.000	0.000	0.000	0.000
77	A	125	HIS	0	0.044	0.021	41.444	0.001	0.001	0.000	0.000	0.000	0.000
78	A	126	ARG	1	0.983	0.975	40.722	0.026	0.026	0.000	0.000	0.000	0.000
79	A	127	LEU	0	-0.044	-0.007	42.681	0.001	0.001	0.000	0.000	0.000	0.000
80	A	128	LEU	0	-0.003	-0.013	44.755	0.001	0.001	0.000	0.000	0.000	0.000
81	A	129	ASN	0	-0.085	-0.026	47.165	0.001	0.001	0.000	0.000	0.000	0.000
82	A	130	VAL	0	0.020	-0.011	47.665	0.001	0.001	0.000	0.000	0.000	0.000
83	A	131	SER	0	0.060	-0.022	47.114	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	132	GLU	-1	-0.870	-0.954	42.817	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	133	ASN	0	-0.115	-0.060	44.177	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	134	CYS	0	-0.002	0.007	46.374	0.001	0.001	0.000	0.000	0.000	0.000
87	A	135	ILE	0	-0.040	-0.014	46.507	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	136	PHE	0	0.013	-0.006	45.016	0.001	0.001	0.000	0.000	0.000	0.000
89	A	137	LYS	1	0.811	0.897	46.966	0.022	0.022	0.000	0.000	0.000	0.000
90	A	138	VAL	0	0.023	-0.002	44.385	0.000	0.000	0.000	0.000	0.000	0.000
91	A	139	MET	0	-0.076	-0.009	45.227	0.002	0.002	0.000	0.000	0.000	0.000
92	A	140	GLU	-1	-0.879	-0.935	45.409	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	141	GLU	-1	-0.918	-0.983	40.754	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	142	ASP	-1	-0.871	-0.940	44.908	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	143	GLU	-1	-0.864	-0.942	47.931	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	144	GLU	-1	-0.829	-0.927	40.539	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	145	GLU	-1	-0.902	-0.952	43.659	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	146	LEU	0	-0.028	0.000	45.855	0.001	0.001	0.000	0.000	0.000	0.000
99	A	147	PHE	0	0.074	0.013	44.527	0.001	0.001	0.000	0.000	0.000	0.000
100	A	148	LEU	0	0.021	0.012	41.495	0.001	0.001	0.000	0.000	0.000	0.000
101	A	149	LYS	1	0.902	0.940	45.289	0.026	0.026	0.000	0.000	0.000	0.000
102	A	150	ILE	0	-0.047	-0.022	47.718	0.001	0.001	0.000	0.000	0.000	0.000
103	A	151	CYS	0	-0.047	-0.027	45.654	0.001	0.001	0.000	0.000	0.000	0.000
104	A	152	ILE	0	0.006	0.012	44.547	0.001	0.001	0.000	0.000	0.000	0.000
105	A	153	LYS	1	0.802	0.897	46.970	0.019	0.019	0.000	0.000	0.000	0.000
106	A	154	TYR	0	-0.002	-0.026	49.490	0.001	0.001	0.000	0.000	0.000	0.000
107	A	155	GLY	0	0.000	-0.011	47.063	0.001	0.001	0.000	0.000	0.000	0.000
108	A	156	GLU	-1	-0.914	-0.962	47.997	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	157	LYS	1	0.855	0.905	50.001	0.017	0.017	0.000	0.000	0.000	0.000
110	A	158	ILE	0	-0.015	0.001	49.103	0.001	0.001	0.000	0.000	0.000	0.000
111	A	159	SER	0	-0.056	-0.030	47.700	0.001	0.001	0.000	0.000	0.000	0.000
112	A	160	ARG	1	0.871	0.944	49.779	0.014	0.014	0.000	0.000	0.000	0.000
113	A	161	TYR	0	-0.054	-0.025	52.659	0.001	0.001	0.000	0.000	0.000	0.000
114	A	162	PRO	0	0.059	0.025	52.472	0.000	0.000	0.000	0.000	0.000	0.000
115	A	163	GLU	-1	-0.904	-0.964	54.718	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	164	LEU	0	-0.040	-0.028	56.551	0.000	0.000	0.000	0.000	0.000	0.000
117	A	165	LEU	0	-0.029	-0.014	53.504	0.000	0.000	0.000	0.000	0.000	0.000
118	A	166	GLU	-1	-0.904	-0.916	57.861	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	167	GLY	0	0.007	0.003	61.152	0.000	0.000	0.000	0.000	0.000	0.000
120	A	168	PHE	0	-0.062	-0.037	62.403	0.000	0.000	0.000	0.000	0.000	0.000
121	A	169	ALA	0	0.135	0.069	56.930	0.000	0.000	0.000	0.000	0.000	0.000
122	A	170	ASN	0	-0.020	-0.024	58.130	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	171	LYS	1	0.902	0.955	60.448	0.011	0.011	0.000	0.000	0.000	0.000
124	A	172	LEU	0	0.019	0.023	52.841	0.000	0.000	0.000	0.000	0.000	0.000
125	A	173	LYS	1	0.908	0.964	56.674	0.015	0.015	0.000	0.000	0.000	0.000
126	A	174	ASP	-1	-0.901	-0.960	57.623	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	175	ALA	0	-0.015	0.003	57.545	0.000	0.000	0.000	0.000	0.000	0.000
128	A	176	VAL	0	-0.015	-0.015	53.510	0.000	0.000	0.000	0.000	0.000	0.000
129	A	177	ASN	0	-0.098	-0.082	56.466	0.000	0.000	0.000	0.000	0.000	0.000
130	A	178	GLU	-1	-0.867	-0.927	59.122	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	179	ASP	-1	-0.812	-0.874	56.339	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	180	ASP	-1	-0.717	-0.855	58.352	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	181	ASP	-1	-0.831	-0.887	54.397	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	182	VAL	0	-0.032	-0.017	53.637	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	183	LYS	1	0.794	0.889	55.651	0.014	0.014	0.000	0.000	0.000	0.000
136	A	184	ASP	-1	-0.821	-0.889	57.403	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	185	GLU	-1	-0.844	-0.918	51.535	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	186	VAL	0	-0.006	-0.004	54.828	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	187	TYR	0	0.036	0.009	56.336	0.000	0.000	0.000	0.000	0.000	0.000
140	A	188	LYS	1	0.833	0.930	52.943	0.022	0.022	0.000	0.000	0.000	0.000
141	A	189	LEU	0	0.003	0.019	51.763	0.000	0.000	0.000	0.000	0.000	0.000
142	A	190	MET	0	-0.008	-0.007	55.099	0.000	0.000	0.000	0.000	0.000	0.000
143	A	191	ARG	1	0.746	0.866	57.746	0.016	0.016	0.000	0.000	0.000	0.000
144	A	192	SER	0	0.023	0.000	57.092	0.000	0.000	0.000	0.000	0.000	0.000
145	A	193	GLY	0	-0.042	-0.008	59.540	0.000	0.000	0.000	0.000	0.000	0.000
146	A	194	GLU	-1	-0.776	-0.854	62.920	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	195	ASP	-1	-0.852	-0.929	63.886	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	196	ARG	1	0.727	0.813	61.278	0.016	0.016	0.000	0.000	0.000	0.000
149	A	197	LYS	1	0.791	0.879	64.072	0.014	0.014	0.000	0.000	0.000	0.000
150	A	198	MET	0	-0.055	0.005	68.527	0.000	0.000	0.000	0.000	0.000	0.000
151	A	199	GLU	-1	-0.971	-0.978	71.120	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	200	CYS	0	-0.037	0.008	72.517	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	VAL	0	0.045	0.033	74.310	0.000	0.000	0.000	0.000	0.000	0.000
154	A	202	GLU	-1	-0.785	-0.864	76.424	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	203	TRP	0	-0.013	-0.019	75.867	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.017	-0.015	79.103	0.001	0.001	0.000	0.000	0.000	0.000
157	A	205	GLY	0	-0.038	-0.020	80.711	0.000	0.000	0.000	0.000	0.000	0.000
158	A	206	THR	0	-0.010	0.004	77.794	0.000	0.000	0.000	0.000	0.000	0.000
159	A	207	LEU	0	-0.061	-0.019	75.112	0.000	0.000	0.000	0.000	0.000	0.000
160	A	208	THR	0	0.026	0.024	78.897	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	GLU	-1	-0.772	-0.899	78.647	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	210	GLU	-1	-0.899	-0.948	75.735	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	211	GLU	-1	-0.778	-0.872	74.651	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	212	LYS	1	0.843	0.908	73.651	0.011	0.011	0.000	0.000	0.000	0.000
165	A	213	ASN	0	-0.041	-0.035	73.160	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	LYS	1	0.835	0.919	70.347	0.014	0.014	0.000	0.000	0.000	0.000
167	A	215	LEU	0	0.021	0.014	68.823	0.000	0.000	0.000	0.000	0.000	0.000
168	A	216	ARG	1	0.842	0.933	69.209	0.012	0.012	0.000	0.000	0.000	0.000
169	A	217	CYS	0	-0.030	0.004	64.096	0.000	0.000	0.000	0.000	0.000	0.000
170	A	218	LEU	0	0.043	0.024	64.258	0.000	0.000	0.000	0.000	0.000	0.000
171	A	219	GLN	0	-0.041	-0.022	65.207	0.000	0.000	0.000	0.000	0.000	0.000
172	A	220	MET	0	0.009	0.016	62.813	0.001	0.001	0.000	0.000	0.000	0.000
173	A	221	GLY	0	-0.010	0.004	66.009	0.000	0.000	0.000	0.000	0.000	0.000
174	A	222	SER	0	-0.053	-0.018	68.939	0.001	0.001	0.000	0.000	0.000	0.000
175	A	223	PHE	0	0.007	-0.012	70.947	0.000	0.000	0.000	0.000	0.000	0.000
176	A	224	ASN	0	0.001	-0.004	73.022	0.000	0.000	0.000	0.000	0.000	0.000
177	A	225	ILE	0	0.081	0.052	72.889	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	THR	0	-0.008	0.010	73.684	0.000	0.000	0.000	0.000	0.000	0.000
179	A	227	THR	0	-0.051	-0.036	68.492	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	GLN	0	-0.012	-0.004	68.642	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	PHE	0	0.025	-0.010	66.966	0.000	0.000	0.000	0.000	0.000	0.000
182	A	230	PHE	0	0.026	0.021	63.045	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	LYS	1	0.853	0.944	60.373	0.017	0.017	0.000	0.000	0.000	0.000
184	A	232	ILE	0	-0.016	-0.005	60.928	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	233	GLY	0	0.041	0.024	59.879	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	TYR	0	-0.058	-0.102	60.958	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	TRP	0	0.002	0.006	56.411	0.000	0.000	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.773	-0.864	61.213	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	237	LEU	0	-0.001	0.024	58.014	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	GLU	-1	-0.942	-0.979	60.401	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	239	GLY	0	-0.032	-0.012	64.104	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	GLU	-1	-0.951	-0.982	61.841	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	241	VAL	0	-0.005	0.002	64.639	0.000	0.000	0.000	0.000	0.000	0.000
194	A	242	LEU	0	-0.033	-0.004	59.318	0.000	0.000	0.000	0.000	0.000	0.000
195	A	243	PHE	0	0.027	0.009	62.015	0.000	0.000	0.000	0.000	0.000	0.000
196	A	244	ASP	-1	-0.736	-0.874	57.410	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	245	MET	0	-0.079	-0.023	58.471	0.001	0.001	0.000	0.000	0.000	0.000
198	A	246	VAL	0	-0.007	-0.004	56.044	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	247	HIS	0	0.025	0.012	49.715	0.001	0.001	0.000	0.000	0.000	0.000
200	A	248	PRO	0	0.021	0.007	52.781	0.000	0.000	0.000	0.000	0.000	0.000
201	A	249	THR	0	0.031	0.019	47.944	0.001	0.001	0.000	0.000	0.000	0.000
202	A	250	LEU	0	0.041	0.020	50.232	0.000	0.000	0.000	0.000	0.000	0.000
203	A	251	SER	0	-0.030	-0.015	52.770	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	TYR	0	-0.028	-0.044	51.352	0.001	0.001	0.000	0.000	0.000	0.000
205	A	253	LEU	0	-0.029	-0.001	49.193	0.001	0.001	0.000	0.000	0.000	0.000
206	A	254	LEU	0	0.007	0.012	53.035	0.000	0.000	0.000	0.000	0.000	0.000
207	A	255	GLN	0	0.009	0.015	56.150	0.001	0.001	0.000	0.000	0.000	0.000
208	A	256	ALA	0	-0.071	-0.044	56.596	0.001	0.001	0.000	0.000	0.000	0.000
209	A	257	TYR	0	0.000	0.026	48.155	0.000	0.000	0.000	0.000	0.000	0.000
210	A	258	LYS	1	0.859	0.921	53.465	0.017	0.017	0.000	0.000	0.000	0.000
211	A	259	PRO	0	0.009	0.015	51.183	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	260	SER	0	0.012	-0.013	50.850	0.001	0.001	0.000	0.000	0.000	0.000
213	A	261	LEU	0	0.041	0.071	45.191	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	262	SER	0	-0.037	-0.063	47.982	0.000	0.000	0.000	0.000	0.000	0.000
215	A	263	SER	0	-0.010	0.051	49.931	0.000	0.000	0.000	0.000	0.000	0.000
216	A	264	ASP	-1	-1.051	-1.068	52.333	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	265	LEU	0	0.131	0.061	50.480	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	266	ILE	0	-0.020	-0.020	53.172	0.001	0.001	0.000	0.000	0.000	0.000
219	A	267	GLU	-1	-0.843	-0.930	48.014	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	268	THR	0	0.032	-0.023	52.601	0.000	0.000	0.000	0.000	0.000	0.000
221	A	269	ASN	0	-0.016	-0.008	54.161	0.000	0.000	0.000	0.000	0.000	0.000
222	A	270	THR	0	-0.034	0.001	53.124	0.001	0.001	0.000	0.000	0.000	0.000
223	A	271	MET	0	-0.052	0.061	50.539	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	272	LEU	0	0.057	0.043	54.143	0.000	0.000	0.000	0.000	0.000	0.000
225	A	273	PHE	0	-0.001	0.004	56.723	0.000	0.000	0.000	0.000	0.000	0.000
226	A	274	SER	0	0.040	0.011	52.075	0.000	0.000	0.000	0.000	0.000	0.000
227	A	275	ASP	-1	-0.922	-0.958	54.965	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	276	VAL	0	-0.091	-0.041	57.280	0.001	0.001	0.000	0.000	0.000	0.000
229	A	277	LEU	0	-0.041	-0.022	56.075	0.000	0.000	0.000	0.000	0.000	0.000
230	A	278	ASN	0	0.042	0.006	51.912	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	279	LYS	1	0.948	1.005	55.824	0.016	0.016	0.000	0.000	0.000	0.000
232	A	280	ASP	-1	-0.793	-0.905	59.131	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	281	TYR	0	0.010	-0.001	53.830	0.000	0.000	0.000	0.000	0.000	0.000
234	A	282	ASP	-1	-0.786	-0.883	55.207	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	283	ASP	-1	-0.909	-0.966	57.942	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	284	TYR	0	-0.077	-0.072	59.674	0.000	0.000	0.000	0.000	0.000	0.000
237	A	285	GLN	0	0.000	-0.024	56.151	0.000	0.000	0.000	0.000	0.000	0.000
238	A	286	ASN	0	-0.093	-0.044	59.096	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	287	ASN	0	-0.115	-0.069	61.047	0.000	0.000	0.000	0.000	0.000	0.000
240	A	288	LYS	1	0.887	0.949	58.533	0.021	0.021	0.000	0.000	0.000	0.000
241	A	289	ARG	1	0.901	0.949	63.083	0.017	0.017	0.000	0.000	0.000	0.000
242	A	290	GLU	-1	-0.812	-0.891	65.126	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	291	ILE	0	0.017	0.011	65.108	0.000	0.000	0.000	0.000	0.000	0.000
244	A	292	ASP	-1	-0.731	-0.836	63.082	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	293	ALA	0	-0.082	-0.038	66.668	0.000	0.000	0.000	0.000	0.000	0.000
246	A	294	ILE	0	-0.012	0.003	69.887	0.000	0.000	0.000	0.000	0.000	0.000
247	A	295	LEU	0	0.033	0.017	65.831	0.000	0.000	0.000	0.000	0.000	0.000
248	A	296	ARG	1	0.840	0.911	64.744	0.017	0.017	0.000	0.000	0.000	0.000
249	A	297	ARG	1	0.804	0.874	70.088	0.013	0.013	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.035	-0.017	72.136	0.000	0.000	0.000	0.000	0.000	0.000
251	A	299	TYR	0	0.004	-0.009	67.209	0.000	0.000	0.000	0.000	0.000	0.000
252	A	300	ARG	1	0.760	0.862	68.600	0.015	0.015	0.000	0.000	0.000	0.000
253	A	301	SER	0	-0.072	-0.041	73.713	0.000	0.000	0.000	0.000	0.000	0.000
254	A	302	HIS	0	-0.045	-0.013	74.278	0.001	0.001	0.000	0.000	0.000	0.000
255	A	303	ASN	0	-0.012	-0.018	74.363	0.000	0.000	0.000	0.000	0.000	0.000
256	A	304	ASN	0	0.011	0.016	69.770	0.000	0.000	0.000	0.000	0.000	0.000
257	A	305	THR	0	0.022	0.035	69.055	0.000	0.000	0.000	0.000	0.000	0.000
258	A	306	LEU	0	-0.003	-0.017	66.592	0.000	0.000	0.000	0.000	0.000	0.000
259	A	307	PHE	0	0.029	0.003	69.089	0.000	0.000	0.000	0.000	0.000	0.000
260	A	308	ILE	0	-0.038	-0.009	70.541	0.000	0.000	0.000	0.000	0.000	0.000
261	A	309	SER	0	0.018	-0.033	73.771	0.000	0.000	0.000	0.000	0.000	0.000
262	A	310	GLU	-1	-0.950	-1.007	76.256	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	311	LYS	1	0.919	0.946	79.368	0.009	0.009	0.000	0.000	0.000	0.000
264	A	312	SER	0	-0.023	-0.024	79.677	0.000	0.000	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.045	0.008	76.219	0.000	0.000	0.000	0.000	0.000	0.000
266	A	314	CYS	0	0.003	-0.038	73.001	0.000	0.000	0.000	0.000	0.000	0.000
267	A	315	ARG	1	0.879	0.946	69.725	0.012	0.012	0.000	0.000	0.000	0.000
268	A	316	ASN	0	0.016	-0.010	68.550	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	317	MET	0	-0.055	-0.004	65.730	0.000	0.000	0.000	0.000	0.000	0.000
270	A	318	LEU	0	0.016	0.013	60.016	0.000	0.000	0.000	0.000	0.000	0.000
271	A	319	ILE	0	-0.037	0.000	57.903	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:36:VAL)