FMO DATABASE

FMODB ID: 498NN

Calculation Name: 5Y6J-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5Y6J

Chain ID: C

ChEMBL ID:

UniProt ID: H6UMW9

Base Structure: X-ray

Registration Date: 2023-06-26

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2827216.094331
FMO2-HF: Nuclear repulsion	2729508.656712
FMO2-HF: Total energy	-97707.437618
FMO2-MP2: Total energy	-97989.562734

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(C:4:VAL)

Summations of interaction energy for fragment #1(C:4: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.
-11.587	-3.065	7.045	-5.083	-10.484	-0.034

Interaction energy analysis for fragmet #1(C:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.004

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	C	6	LEU	0	0.009	0.023	3.022	-3.390	-0.668	0.147	-1.350	-1.520	0.000
4	C	7	THR	0	-0.009	-0.016	4.642	0.609	0.719	-0.001	-0.006	-0.103	0.000
5	C	8	LYS	1	0.906	0.930	6.753	0.000	0.000	0.000	0.000	0.000	0.000
6	C	9	GLU	-1	-0.822	-0.914	8.391	-0.259	-0.259	0.000	0.000	0.000	0.000
7	C	10	ASN	0	-0.040	-0.025	2.678	-0.554	0.050	1.898	-0.700	-1.802	-0.009
8	C	11	ILE	0	0.018	0.017	5.168	-0.441	-0.378	-0.001	-0.001	-0.061	0.000
9	C	12	VAL	0	0.019	0.009	7.648	0.024	0.024	0.000	0.000	0.000	0.000
10	C	13	ALA	0	-0.017	-0.002	4.890	0.076	0.076	0.000	0.000	0.000	0.000
11	C	14	LEU	0	-0.004	-0.005	5.734	0.050	0.050	0.000	0.000	0.000	0.000
12	C	15	LEU	0	-0.028	-0.006	6.977	0.145	0.145	0.000	0.000	0.000	0.000
13	C	16	THR	0	-0.080	-0.034	9.949	0.151	0.151	0.000	0.000	0.000	0.000
14	C	17	GLN	0	-0.016	-0.033	7.736	0.152	0.152	0.000	0.000	0.000	0.000
15	C	18	GLY	0	0.023	0.022	10.709	-0.034	-0.034	0.000	0.000	0.000	0.000
16	C	19	LYS	1	0.889	0.956	7.115	0.242	0.242	0.000	0.000	0.000	0.000
17	C	20	ASP	-1	-0.870	-0.921	6.757	-1.012	-1.012	0.000	0.000	0.000	0.000
18	C	21	LEU	0	-0.079	-0.045	2.201	-1.307	-0.658	2.379	-0.601	-2.427	-0.001
19	C	22	GLU	-1	-0.916	-0.949	2.458	-1.438	-0.784	0.343	-0.158	-0.839	0.000
20	C	23	PHE	0	-0.076	-0.053	2.428	-6.880	-3.637	2.280	-2.234	-3.289	-0.024
21	C	24	GLU	-1	-0.754	-0.845	3.836	1.883	2.360	0.000	-0.033	-0.443	0.000
22	C	25	GLU	-1	-1.017	-1.015	5.483	0.054	0.054	0.000	0.000	0.000	0.000
23	C	33	ASN	0	0.030	0.017	28.641	0.008	0.008	0.000	0.000	0.000	0.000
24	C	34	PHE	0	-0.008	-0.040	30.069	-0.005	-0.005	0.000	0.000	0.000	0.000
25	C	35	LYS	1	0.936	0.952	33.866	-0.007	-0.007	0.000	0.000	0.000	0.000
26	C	36	THR	0	0.052	0.014	30.767	0.000	0.000	0.000	0.000	0.000	0.000
27	C	37	PHE	0	0.037	0.016	33.486	0.001	0.001	0.000	0.000	0.000	0.000
28	C	38	CYS	0	-0.083	-0.029	35.014	0.000	0.000	0.000	0.000	0.000	0.000
29	C	39	LEU	0	-0.015	-0.015	35.709	0.000	0.000	0.000	0.000	0.000	0.000
30	C	40	GLU	-1	-0.870	-0.912	35.576	0.042	0.042	0.000	0.000	0.000	0.000
31	C	41	ASN	0	-0.041	-0.044	37.562	0.001	0.001	0.000	0.000	0.000	0.000
32	C	42	LEU	0	-0.017	-0.006	40.687	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	43	ASP	-1	-0.813	-0.928	42.916	0.014	0.014	0.000	0.000	0.000	0.000
34	C	44	GLN	0	-0.038	-0.022	42.425	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	45	ILE	0	0.002	0.001	43.228	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	46	LYS	1	0.872	0.941	46.798	-0.010	-0.010	0.000	0.000	0.000	0.000
37	C	47	LYS	1	0.848	0.936	47.167	-0.015	-0.015	0.000	0.000	0.000	0.000
38	C	48	MET	0	-0.042	-0.001	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	49	SER	0	0.081	0.039	52.026	0.000	0.000	0.000	0.000	0.000	0.000
40	C	50	ILE	0	0.099	0.053	53.669	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	51	ILE	0	0.039	0.011	54.627	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	52	SER	0	0.008	0.010	53.313	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	53	CYS	0	-0.030	-0.004	50.501	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	54	LEU	0	0.026	0.012	50.915	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	55	THR	0	-0.031	-0.030	53.243	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	56	PHE	0	0.028	0.009	44.068	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	57	LEU	0	0.003	-0.011	47.662	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	58	LYS	1	0.831	0.931	49.606	0.016	0.016	0.000	0.000	0.000	0.000
49	C	59	ASN	0	-0.059	-0.029	51.467	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	60	ARG	1	0.887	0.956	43.724	0.033	0.033	0.000	0.000	0.000	0.000
51	C	61	GLN	0	0.008	-0.004	44.913	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	62	SER	0	0.027	-0.004	47.116	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	63	ILE	0	0.002	0.016	46.266	0.001	0.001	0.000	0.000	0.000	0.000
54	C	64	MET	0	-0.024	-0.013	41.768	0.000	0.000	0.000	0.000	0.000	0.000
55	C	65	LYS	1	0.921	0.968	43.766	0.026	0.026	0.000	0.000	0.000	0.000
56	C	66	VAL	0	-0.006	-0.002	45.188	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	67	ILE	0	0.006	0.009	41.444	0.001	0.001	0.000	0.000	0.000	0.000
58	C	68	LYS	1	0.792	0.890	36.251	0.030	0.030	0.000	0.000	0.000	0.000
59	C	69	GLN	0	-0.003	0.002	41.105	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	70	SER	0	-0.029	-0.028	41.010	0.000	0.000	0.000	0.000	0.000	0.000
61	C	71	ASP	-1	-0.812	-0.900	36.776	-0.015	-0.015	0.000	0.000	0.000	0.000
62	C	72	PHE	0	-0.014	0.006	39.849	0.003	0.003	0.000	0.000	0.000	0.000
63	C	73	THR	0	0.032	0.010	41.311	0.001	0.001	0.000	0.000	0.000	0.000
64	C	74	PHE	0	-0.005	0.007	41.668	0.000	0.000	0.000	0.000	0.000	0.000
65	C	75	GLY	0	0.029	0.015	44.280	0.001	0.001	0.000	0.000	0.000	0.000
66	C	76	LYS	1	0.945	0.954	42.029	-0.027	-0.027	0.000	0.000	0.000	0.000
67	C	77	ILE	0	0.010	0.024	38.944	0.002	0.002	0.000	0.000	0.000	0.000
68	C	78	THR	0	-0.022	-0.021	36.546	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	79	ILE	0	-0.041	-0.019	36.608	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	80	LYS	1	0.931	0.958	31.378	0.005	0.005	0.000	0.000	0.000	0.000
71	C	81	LYS	1	0.936	0.979	36.329	0.026	0.026	0.000	0.000	0.000	0.000
72	C	82	THR	0	-0.002	-0.001	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	83	SER	0	-0.032	-0.017	33.414	0.007	0.007	0.000	0.000	0.000	0.000
74	C	84	ASP	-1	-0.884	-0.926	27.998	-0.061	-0.061	0.000	0.000	0.000	0.000
75	C	85	ARG	1	0.940	0.954	22.426	0.121	0.121	0.000	0.000	0.000	0.000
76	C	86	ILE	0	-0.032	-0.001	27.643	0.010	0.010	0.000	0.000	0.000	0.000
77	C	87	GLY	0	0.052	0.020	27.361	-0.003	-0.003	0.000	0.000	0.000	0.000
78	C	88	ALA	0	0.006	-0.007	28.316	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	89	THR	0	0.023	0.005	30.209	0.005	0.005	0.000	0.000	0.000	0.000
80	C	90	ASP	-1	-0.808	-0.866	32.116	-0.016	-0.016	0.000	0.000	0.000	0.000
81	C	91	MET	0	-0.008	0.008	30.850	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	92	THR	0	-0.034	-0.033	33.648	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	93	PHE	0	0.040	0.002	35.049	0.004	0.004	0.000	0.000	0.000	0.000
84	C	94	ALA	0	0.037	0.003	36.617	0.003	0.003	0.000	0.000	0.000	0.000
85	C	95	ALA	0	0.033	0.040	35.588	0.001	0.001	0.000	0.000	0.000	0.000
86	C	96	LEU	0	0.008	0.008	37.515	0.003	0.003	0.000	0.000	0.000	0.000
87	C	97	ASP	-1	-0.810	-0.904	40.882	-0.024	-0.024	0.000	0.000	0.000	0.000
88	C	98	SER	0	-0.013	-0.021	39.183	0.000	0.000	0.000	0.000	0.000	0.000
89	C	99	LEU	0	0.024	0.021	39.877	0.001	0.001	0.000	0.000	0.000	0.000
90	C	100	ILE	0	-0.021	0.004	42.208	0.002	0.002	0.000	0.000	0.000	0.000
91	C	101	ARG	1	0.774	0.861	43.570	0.025	0.025	0.000	0.000	0.000	0.000
92	C	102	VAL	0	0.029	0.013	41.388	0.001	0.001	0.000	0.000	0.000	0.000
93	C	103	ARG	1	0.851	0.918	44.795	0.000	0.000	0.000	0.000	0.000	0.000
94	C	104	LEU	0	-0.053	-0.046	47.430	0.001	0.001	0.000	0.000	0.000	0.000
95	C	105	VAL	0	-0.002	-0.004	47.181	0.000	0.000	0.000	0.000	0.000	0.000
96	C	106	GLU	-1	-0.837	-0.904	47.273	0.005	0.005	0.000	0.000	0.000	0.000
97	C	107	GLU	-1	-0.824	-0.899	49.961	0.002	0.002	0.000	0.000	0.000	0.000
98	C	108	THR	0	-0.061	-0.044	52.131	0.000	0.000	0.000	0.000	0.000	0.000
99	C	109	GLY	0	-0.015	-0.006	53.890	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	110	ASN	0	0.020	0.024	55.441	0.000	0.000	0.000	0.000	0.000	0.000
101	C	111	SER	0	0.041	0.006	57.622	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	112	GLU	-1	-0.859	-0.915	60.868	0.000	0.000	0.000	0.000	0.000	0.000
103	C	113	ASN	0	-0.025	-0.037	56.309	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	114	LEU	0	-0.030	-0.014	56.605	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	115	ASN	0	0.005	0.002	58.437	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	116	THR	0	-0.024	-0.006	59.195	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	117	ILE	0	-0.018	-0.029	53.869	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	118	LYS	1	0.855	0.934	57.429	0.009	0.009	0.000	0.000	0.000	0.000
109	C	119	SER	0	-0.014	0.012	59.341	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	120	LYS	1	0.919	0.950	58.377	0.010	0.010	0.000	0.000	0.000	0.000
111	C	121	ILE	0	-0.007	-0.008	52.275	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	122	ALA	0	0.092	0.047	56.826	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	123	SER	0	-0.060	-0.021	59.463	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	124	HIS	0	-0.002	-0.010	52.451	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	125	PRO	0	0.031	0.009	53.376	0.000	0.000	0.000	0.000	0.000	0.000
116	C	126	LEU	0	0.014	0.003	48.010	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	127	ILE	0	0.015	0.025	52.459	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	128	GLN	0	0.031	0.028	54.913	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	129	ALA	0	-0.030	-0.005	53.671	0.000	0.000	0.000	0.000	0.000	0.000
120	C	130	TYR	0	0.026	-0.023	47.595	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	131	GLY	0	-0.002	0.020	54.212	0.000	0.000	0.000	0.000	0.000	0.000
122	C	132	LEU	0	-0.038	-0.021	52.933	0.000	0.000	0.000	0.000	0.000	0.000
123	C	133	PRO	0	0.006	0.013	56.625	0.001	0.001	0.000	0.000	0.000	0.000
124	C	134	LEU	0	-0.015	-0.017	56.141	0.000	0.000	0.000	0.000	0.000	0.000
125	C	135	ASP	-1	-0.823	-0.893	59.251	-0.014	-0.014	0.000	0.000	0.000	0.000
126	C	136	ASP	-1	-0.777	-0.896	56.923	-0.011	-0.011	0.000	0.000	0.000	0.000
127	C	137	ALA	0	0.020	0.007	55.667	0.000	0.000	0.000	0.000	0.000	0.000
128	C	138	LYS	1	0.766	0.861	52.458	0.011	0.011	0.000	0.000	0.000	0.000
129	C	139	SER	0	0.062	0.012	52.703	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	140	VAL	0	0.003	0.004	53.977	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	141	ARG	1	0.898	0.942	49.515	0.008	0.008	0.000	0.000	0.000	0.000
132	C	142	LEU	0	0.021	0.011	48.443	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	143	ALA	0	0.008	0.003	49.666	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	144	ILE	0	-0.065	-0.019	47.625	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	145	MET	0	-0.026	-0.001	42.460	0.000	0.000	0.000	0.000	0.000	0.000
136	C	146	LEU	0	-0.005	0.015	45.322	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	147	GLY	0	-0.009	-0.009	45.015	0.001	0.001	0.000	0.000	0.000	0.000
138	C	148	GLY	0	0.036	0.033	42.709	0.000	0.000	0.000	0.000	0.000	0.000
139	C	149	SER	0	0.008	-0.004	36.976	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	150	LEU	0	0.046	0.019	38.486	0.003	0.003	0.000	0.000	0.000	0.000
141	C	151	PRO	0	0.004	-0.007	33.358	0.003	0.003	0.000	0.000	0.000	0.000
142	C	152	LEU	0	0.014	0.016	33.119	0.003	0.003	0.000	0.000	0.000	0.000
143	C	153	ILE	0	0.013	0.006	35.672	0.005	0.005	0.000	0.000	0.000	0.000
144	C	154	ALA	0	0.007	0.014	36.328	0.004	0.004	0.000	0.000	0.000	0.000
145	C	155	SER	0	-0.053	-0.037	33.599	0.003	0.003	0.000	0.000	0.000	0.000
146	C	156	VAL	0	-0.017	-0.012	35.490	0.006	0.006	0.000	0.000	0.000	0.000
147	C	157	ASP	-1	-0.748	-0.856	38.059	0.003	0.003	0.000	0.000	0.000	0.000
148	C	158	SER	0	-0.008	-0.014	40.318	0.000	0.000	0.000	0.000	0.000	0.000
149	C	159	PHE	0	-0.028	-0.024	40.914	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	160	GLU	-1	-0.744	-0.838	38.325	-0.014	-0.014	0.000	0.000	0.000	0.000
151	C	161	MET	0	-0.018	-0.013	40.341	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	162	ILE	0	-0.002	0.003	43.296	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	163	SER	0	-0.005	-0.014	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	164	VAL	0	0.020	0.009	38.743	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	165	VAL	0	-0.016	0.009	41.310	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	166	LEU	0	0.004	0.009	44.202	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	167	ALA	0	0.011	0.006	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	168	ILE	0	-0.012	-0.019	42.097	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	169	TYR	0	-0.011	-0.006	43.713	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	170	GLN	0	0.016	0.001	42.793	-0.004	-0.004	0.000	0.000	0.000	0.000
161	C	171	ASP	-1	-0.823	-0.890	41.853	-0.068	-0.068	0.000	0.000	0.000	0.000
162	C	172	ALA	0	-0.034	-0.009	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	173	LYS	1	0.845	0.912	47.250	0.040	0.040	0.000	0.000	0.000	0.000
164	C	174	TYR	0	0.036	0.024	45.785	0.001	0.001	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.914	0.952	47.783	0.055	0.055	0.000	0.000	0.000	0.000
166	C	176	ASP	-1	-0.801	-0.888	50.451	-0.040	-0.040	0.000	0.000	0.000	0.000
167	C	177	LEU	0	-0.019	-0.005	48.825	0.002	0.002	0.000	0.000	0.000	0.000
168	C	178	GLY	0	-0.082	-0.028	49.976	0.000	0.000	0.000	0.000	0.000	0.000
169	C	179	ILE	0	-0.026	-0.007	43.875	0.000	0.000	0.000	0.000	0.000	0.000
170	C	180	ASP	-1	-0.837	-0.930	43.922	-0.069	-0.069	0.000	0.000	0.000	0.000
171	C	181	GLN	0	0.056	0.001	41.249	-0.005	-0.005	0.000	0.000	0.000	0.000
172	C	182	LYS	1	0.897	0.949	39.268	0.084	0.084	0.000	0.000	0.000	0.000
173	C	183	LYS	1	0.854	0.936	38.806	0.067	0.067	0.000	0.000	0.000	0.000
174	C	184	TYR	0	-0.056	-0.044	38.865	0.001	0.001	0.000	0.000	0.000	0.000
175	C	185	ASP	-1	-0.813	-0.879	36.261	-0.088	-0.088	0.000	0.000	0.000	0.000
176	C	186	THR	0	-0.007	-0.029	37.650	0.000	0.000	0.000	0.000	0.000	0.000
177	C	187	ARG	1	0.933	0.976	37.088	0.074	0.074	0.000	0.000	0.000	0.000
178	C	188	GLU	-1	-0.856	-0.918	32.240	-0.108	-0.108	0.000	0.000	0.000	0.000
179	C	189	ALA	0	-0.040	-0.022	34.061	0.000	0.000	0.000	0.000	0.000	0.000
180	C	190	LEU	0	0.010	-0.015	35.969	0.004	0.004	0.000	0.000	0.000	0.000
181	C	191	GLY	0	0.032	0.018	33.506	0.003	0.003	0.000	0.000	0.000	0.000
182	C	192	LYS	1	0.863	0.910	30.654	0.093	0.093	0.000	0.000	0.000	0.000
183	C	193	VAL	0	-0.011	0.002	32.336	0.005	0.005	0.000	0.000	0.000	0.000
184	C	194	CYS	0	-0.033	-0.014	33.957	0.006	0.006	0.000	0.000	0.000	0.000
185	C	195	THR	0	-0.016	-0.006	27.642	0.000	0.000	0.000	0.000	0.000	0.000
186	C	196	VAL	0	-0.006	0.004	30.193	0.005	0.005	0.000	0.000	0.000	0.000
187	C	197	LEU	0	-0.037	-0.020	31.867	0.007	0.007	0.000	0.000	0.000	0.000
188	C	198	LYS	1	0.989	0.984	27.619	0.065	0.065	0.000	0.000	0.000	0.000
189	C	199	SER	0	-0.044	-0.016	27.768	0.001	0.001	0.000	0.000	0.000	0.000
190	C	200	LYS	1	0.724	0.861	29.232	0.016	0.016	0.000	0.000	0.000	0.000
191	C	201	ALA	0	-0.028	-0.006	31.321	0.005	0.005	0.000	0.000	0.000	0.000
192	C	202	PHE	0	0.009	0.001	32.914	0.004	0.004	0.000	0.000	0.000	0.000
193	C	203	GLU	-1	-0.847	-0.903	36.345	-0.013	-0.013	0.000	0.000	0.000	0.000
194	C	204	MET	0	-0.045	-0.037	38.832	0.002	0.002	0.000	0.000	0.000	0.000
195	C	205	ASN	0	0.044	0.014	41.772	-0.003	-0.003	0.000	0.000	0.000	0.000
196	C	206	GLU	-1	-0.794	-0.909	44.388	-0.012	-0.012	0.000	0.000	0.000	0.000
197	C	207	ASP	-1	-0.844	-0.919	47.728	-0.007	-0.007	0.000	0.000	0.000	0.000
198	C	208	GLN	0	-0.025	-0.015	42.751	-0.002	-0.002	0.000	0.000	0.000	0.000
199	C	209	VAL	0	-0.011	-0.018	45.032	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	210	LYS	1	0.835	0.905	47.080	0.009	0.009	0.000	0.000	0.000	0.000
201	C	211	LYS	1	0.905	0.974	44.538	0.011	0.011	0.000	0.000	0.000	0.000
202	C	212	GLY	0	-0.021	-0.016	47.117	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	213	LYS	1	0.964	0.968	47.946	0.023	0.023	0.000	0.000	0.000	0.000
204	C	214	GLU	-1	-0.809	-0.881	51.000	-0.012	-0.012	0.000	0.000	0.000	0.000
205	C	215	TYR	0	0.001	-0.011	48.186	0.000	0.000	0.000	0.000	0.000	0.000
206	C	216	ALA	0	0.000	-0.009	49.386	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	217	ALA	0	-0.010	0.000	51.050	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	218	ILE	0	0.011	0.018	53.788	0.000	0.000	0.000	0.000	0.000	0.000
209	C	219	LEU	0	-0.007	-0.003	48.734	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	220	SER	0	-0.006	-0.005	53.104	-0.002	-0.002	0.000	0.000	0.000	0.000
211	C	221	SER	0	-0.091	-0.033	54.854	0.000	0.000	0.000	0.000	0.000	0.000
212	C	222	SER	0	-0.036	-0.015	55.243	0.001	0.001	0.000	0.000	0.000	0.000
213	C	223	ASN	0	-0.027	-0.008	57.305	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	224	PRO	0	-0.001	0.002	54.607	0.000	0.000	0.000	0.000	0.000	0.000
215	C	225	ASN	0	-0.008	-0.007	56.841	0.000	0.000	0.000	0.000	0.000	0.000
216	C	226	ALA	0	-0.054	-0.012	54.687	0.000	0.000	0.000	0.000	0.000	0.000
217	C	227	LYS	1	1.077	1.002	52.809	0.040	0.040	0.000	0.000	0.000	0.000
218	C	228	GLY	0	-0.085	-0.032	55.852	0.001	0.001	0.000	0.000	0.000	0.000
219	C	229	SER	0	0.029	0.007	56.833	0.000	0.000	0.000	0.000	0.000	0.000
220	C	230	ILE	0	0.035	0.025	58.666	0.001	0.001	0.000	0.000	0.000	0.000
221	C	231	ALA	0	0.009	0.003	60.082	0.001	0.001	0.000	0.000	0.000	0.000
222	C	232	MET	0	-0.072	-0.033	58.260	0.000	0.000	0.000	0.000	0.000	0.000
223	C	233	GLU	-1	-0.725	-0.881	61.932	-0.030	-0.030	0.000	0.000	0.000	0.000
224	C	234	HIS	0	0.011	0.020	64.885	0.001	0.001	0.000	0.000	0.000	0.000
225	C	235	TYR	0	-0.011	0.006	63.827	0.001	0.001	0.000	0.000	0.000	0.000
226	C	236	SER	0	0.030	0.026	65.846	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	237	GLU	-1	-0.885	-0.942	66.830	-0.028	-0.028	0.000	0.000	0.000	0.000
228	C	238	THR	0	-0.061	-0.045	68.285	0.001	0.001	0.000	0.000	0.000	0.000
229	C	239	LEU	0	-0.008	0.002	62.293	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	240	ASN	0	0.018	-0.008	65.454	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	241	LYS	1	0.963	0.996	67.065	0.028	0.028	0.000	0.000	0.000	0.000
232	C	242	PHE	0	0.013	0.006	64.740	0.000	0.000	0.000	0.000	0.000	0.000
233	C	243	TYR	0	0.002	-0.012	59.422	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	244	GLU	-1	-0.863	-0.906	64.602	-0.035	-0.035	0.000	0.000	0.000	0.000
235	C	245	MET	0	-0.033	-0.019	67.065	0.000	0.000	0.000	0.000	0.000	0.000
236	C	246	PHE	0	-0.048	-0.017	62.165	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	247	GLY	0	-0.001	0.011	63.143	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	248	VAL	0	-0.053	-0.029	60.702	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	249	LYS	1	0.899	0.933	64.092	0.037	0.037	0.000	0.000	0.000	0.000
240	C	250	LYS	1	0.874	0.952	59.561	0.042	0.042	0.000	0.000	0.000	0.000
241	C	251	GLN	0	0.007	0.005	65.419	0.001	0.001	0.000	0.000	0.000	0.000
242	C	252	ALA	0	0.015	0.010	67.365	0.000	0.000	0.000	0.000	0.000	0.000
243	C	253	LYS	1	0.784	0.878	67.869	0.029	0.029	0.000	0.000	0.000	0.000
244	C	254	LEU	0	0.000	-0.009	68.801	0.001	0.001	0.000	0.000	0.000	0.000
245	C	255	ALA	0	0.021	0.019	71.326	0.000	0.000	0.000	0.000	0.000	0.000
246	C	256	GLU	-1	-0.926	-0.963	72.273	-0.023	-0.023	0.000	0.000	0.000	0.000
247	C	257	LEU	0	-0.062	-0.041	72.089	0.000	0.000	0.000	0.000	0.000	0.000
248	C	258	ALA	0	0.009	0.018	75.300	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:VAL)