FMO DATABASE

FMODB ID: 5289Z

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	OptAll
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	-2834697.932715
FMO2-HF: Nuclear repulsion	2736989.198613
FMO2-HF: Total energy	-97708.734102
FMO2-MP2: Total energy	-97990.791291

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.
-13.932	-5.812	10.13	-6.651	-11.598	-0.058

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 : -0.001 / q_NPA : -0.003

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	0.029	0.041	2.911	-2.663	-0.284	0.283	-1.122	-1.540	-0.004
4	C	7	THR	0	-0.018	-0.022	4.160	0.554	0.718	-0.001	-0.017	-0.146	0.000
5	C	8	LYS	1	0.874	0.914	6.364	0.037	0.037	0.000	0.000	0.000	0.000
6	C	9	GLU	-1	-0.783	-0.892	7.914	-0.272	-0.272	0.000	0.000	0.000	0.000
7	C	10	ASN	0	-0.013	-0.014	2.903	-1.509	-0.155	0.677	-0.650	-1.381	-0.006
8	C	11	ILE	0	0.002	0.013	4.963	-0.453	-0.388	-0.001	-0.001	-0.063	0.000
9	C	12	VAL	0	0.000	0.001	7.621	0.023	0.023	0.000	0.000	0.000	0.000
10	C	13	ALA	0	-0.018	0.004	5.334	0.037	0.037	0.000	0.000	0.000	0.000
11	C	14	LEU	0	0.001	-0.001	5.924	0.060	0.060	0.000	0.000	0.000	0.000
12	C	15	LEU	0	-0.041	-0.010	7.397	0.133	0.133	0.000	0.000	0.000	0.000
13	C	16	THR	0	-0.078	-0.051	10.176	0.139	0.139	0.000	0.000	0.000	0.000
14	C	17	GLN	0	0.014	0.006	7.966	0.128	0.128	0.000	0.000	0.000	0.000
15	C	18	GLY	0	0.017	0.022	10.750	-0.062	-0.062	0.000	0.000	0.000	0.000
16	C	19	LYS	1	0.857	0.911	7.208	0.568	0.568	0.000	0.000	0.000	0.000
17	C	20	ASP	-1	-0.875	-0.921	7.444	-1.011	-1.011	0.000	0.000	0.000	0.000
18	C	21	LEU	0	-0.066	-0.041	2.209	-1.076	-0.448	1.392	-0.407	-1.614	-0.001
19	C	22	GLU	-1	-0.918	-0.946	2.583	-1.321	-0.438	0.169	-0.311	-0.741	0.000
20	C	23	PHE	0	-0.070	-0.054	2.117	-10.784	-8.795	7.608	-4.179	-5.417	-0.047
21	C	24	GLU	-1	-0.751	-0.839	3.308	3.399	3.970	0.004	0.040	-0.614	0.000
22	C	25	GLU	-1	-1.021	-1.017	5.090	0.008	0.095	-0.001	-0.004	-0.082	0.000
23	C	33	ASN	0	0.043	0.022	28.266	0.009	0.009	0.000	0.000	0.000	0.000
24	C	34	PHE	0	-0.017	-0.038	29.546	-0.006	-0.006	0.000	0.000	0.000	0.000
25	C	35	LYS	1	0.892	0.936	33.408	-0.042	-0.042	0.000	0.000	0.000	0.000
26	C	36	THR	0	0.059	0.022	30.802	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	37	PHE	0	0.042	0.015	33.416	-0.002	-0.002	0.000	0.000	0.000	0.000
28	C	38	CYS	0	-0.039	-0.018	35.019	-0.003	-0.003	0.000	0.000	0.000	0.000
29	C	39	LEU	0	0.015	0.006	35.933	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	40	GLU	-1	-0.878	-0.920	35.679	0.063	0.063	0.000	0.000	0.000	0.000
31	C	41	ASN	0	-0.085	-0.069	37.531	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	42	LEU	0	0.003	0.006	40.966	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	43	ASP	-1	-0.810	-0.931	43.287	0.031	0.031	0.000	0.000	0.000	0.000
34	C	44	GLN	0	-0.045	-0.006	42.413	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	45	ILE	0	-0.006	-0.008	43.168	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	46	LYS	1	0.830	0.913	46.765	-0.028	-0.028	0.000	0.000	0.000	0.000
37	C	47	LYS	1	0.851	0.920	47.101	-0.031	-0.031	0.000	0.000	0.000	0.000
38	C	48	MET	0	-0.043	-0.004	48.193	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	49	SER	0	0.061	0.035	51.752	0.000	0.000	0.000	0.000	0.000	0.000
40	C	50	ILE	0	0.101	0.050	53.475	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	51	ILE	0	0.049	0.021	54.192	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	52	SER	0	0.014	0.018	52.960	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	53	CYS	0	-0.028	0.001	50.120	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	54	LEU	0	0.035	0.017	50.402	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	55	THR	0	-0.031	-0.037	52.774	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	56	PHE	0	0.021	0.003	43.678	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	57	LEU	0	-0.005	-0.013	47.366	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	58	LYS	1	0.811	0.922	49.398	0.003	0.003	0.000	0.000	0.000	0.000
49	C	59	ASN	0	-0.027	-0.017	51.090	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	60	ARG	1	0.864	0.951	43.550	0.009	0.009	0.000	0.000	0.000	0.000
51	C	61	GLN	0	0.033	0.005	44.109	0.001	0.001	0.000	0.000	0.000	0.000
52	C	62	SER	0	0.022	0.005	46.570	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	63	ILE	0	0.019	0.016	45.870	0.000	0.000	0.000	0.000	0.000	0.000
54	C	64	MET	0	-0.021	-0.004	41.153	0.001	0.001	0.000	0.000	0.000	0.000
55	C	65	LYS	1	0.945	0.973	43.133	0.011	0.011	0.000	0.000	0.000	0.000
56	C	66	VAL	0	-0.023	-0.006	45.149	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	67	ILE	0	0.011	0.021	40.782	0.002	0.002	0.000	0.000	0.000	0.000
58	C	68	LYS	1	0.799	0.893	35.364	0.002	0.002	0.000	0.000	0.000	0.000
59	C	69	GLN	0	-0.020	-0.011	40.274	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	70	SER	0	-0.018	-0.022	40.430	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	71	ASP	-1	-0.805	-0.895	36.305	0.006	0.006	0.000	0.000	0.000	0.000
62	C	72	PHE	0	0.000	0.012	39.247	0.003	0.003	0.000	0.000	0.000	0.000
63	C	73	THR	0	0.025	0.007	40.707	0.003	0.003	0.000	0.000	0.000	0.000
64	C	74	PHE	0	-0.007	-0.003	41.517	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	75	GLY	0	0.033	0.013	44.216	0.002	0.002	0.000	0.000	0.000	0.000
66	C	76	LYS	1	0.908	0.944	41.799	-0.039	-0.039	0.000	0.000	0.000	0.000
67	C	77	ILE	0	0.031	0.042	38.876	0.003	0.003	0.000	0.000	0.000	0.000
68	C	78	THR	0	-0.022	-0.026	36.062	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	79	ILE	0	-0.043	-0.023	36.668	0.001	0.001	0.000	0.000	0.000	0.000
70	C	80	LYS	1	0.903	0.937	30.464	-0.020	-0.020	0.000	0.000	0.000	0.000
71	C	81	LYS	1	0.913	0.962	35.926	0.007	0.007	0.000	0.000	0.000	0.000
72	C	82	THR	0	0.010	0.009	31.567	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	83	SER	0	-0.022	-0.021	32.975	0.006	0.006	0.000	0.000	0.000	0.000
74	C	84	ASP	-1	-0.834	-0.901	26.898	-0.020	-0.020	0.000	0.000	0.000	0.000
75	C	85	ARG	1	0.835	0.894	22.339	0.048	0.048	0.000	0.000	0.000	0.000
76	C	86	ILE	0	0.007	0.018	27.216	0.009	0.009	0.000	0.000	0.000	0.000
77	C	87	GLY	0	0.068	0.034	27.347	0.002	0.002	0.000	0.000	0.000	0.000
78	C	88	ALA	0	-0.026	-0.027	28.358	-0.004	-0.004	0.000	0.000	0.000	0.000
79	C	89	THR	0	0.019	0.009	30.308	0.002	0.002	0.000	0.000	0.000	0.000
80	C	90	ASP	-1	-0.804	-0.880	32.191	0.011	0.011	0.000	0.000	0.000	0.000
81	C	91	MET	0	-0.014	0.038	30.427	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	92	THR	0	0.004	-0.008	33.255	-0.007	-0.007	0.000	0.000	0.000	0.000
83	C	93	PHE	0	0.038	0.004	35.003	0.003	0.003	0.000	0.000	0.000	0.000
84	C	94	ALA	0	0.037	0.006	36.025	0.001	0.001	0.000	0.000	0.000	0.000
85	C	95	ALA	0	0.041	0.037	35.413	0.001	0.001	0.000	0.000	0.000	0.000
86	C	96	LEU	0	0.026	0.022	37.485	0.002	0.002	0.000	0.000	0.000	0.000
87	C	97	ASP	-1	-0.806	-0.913	40.817	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	98	SER	0	-0.013	-0.018	38.753	0.000	0.000	0.000	0.000	0.000	0.000
89	C	99	LEU	0	0.010	0.011	39.558	0.001	0.001	0.000	0.000	0.000	0.000
90	C	100	ILE	0	-0.036	-0.006	42.027	0.001	0.001	0.000	0.000	0.000	0.000
91	C	101	ARG	1	0.758	0.852	43.430	0.002	0.002	0.000	0.000	0.000	0.000
92	C	102	VAL	0	0.013	0.002	41.111	0.000	0.000	0.000	0.000	0.000	0.000
93	C	103	ARG	1	0.843	0.911	44.520	-0.017	-0.017	0.000	0.000	0.000	0.000
94	C	104	LEU	0	-0.037	-0.037	47.322	0.000	0.000	0.000	0.000	0.000	0.000
95	C	105	VAL	0	0.006	0.000	46.791	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	106	GLU	-1	-0.791	-0.874	47.327	0.024	0.024	0.000	0.000	0.000	0.000
97	C	107	GLU	-1	-0.780	-0.870	49.899	0.016	0.016	0.000	0.000	0.000	0.000
98	C	108	THR	0	-0.094	-0.051	51.728	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	109	GLY	0	-0.013	-0.009	53.641	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	110	ASN	0	-0.015	-0.002	54.899	0.000	0.000	0.000	0.000	0.000	0.000
101	C	111	SER	0	0.042	-0.004	57.722	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	112	GLU	-1	-0.813	-0.876	60.905	0.011	0.011	0.000	0.000	0.000	0.000
103	C	113	ASN	0	-0.011	-0.022	56.278	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	114	LEU	0	-0.007	0.009	56.100	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	115	ASN	0	-0.005	-0.002	57.975	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	116	THR	0	-0.037	-0.028	59.206	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	117	ILE	0	-0.026	-0.030	53.588	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	118	LYS	1	0.851	0.931	57.226	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	119	SER	0	-0.009	0.006	59.018	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	120	LYS	1	0.937	0.964	58.260	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	121	ILE	0	-0.004	0.005	52.114	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	122	ALA	0	0.077	0.046	56.611	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	123	SER	0	-0.047	-0.023	58.957	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	124	HIS	0	-0.018	-0.023	52.151	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	125	PRO	0	0.034	0.007	53.204	0.000	0.000	0.000	0.000	0.000	0.000
116	C	126	LEU	0	-0.002	0.001	47.694	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	127	ILE	0	0.032	0.027	52.200	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	128	GLN	0	-0.001	0.003	54.519	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	129	ALA	0	-0.025	-0.007	53.101	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	130	TYR	0	0.036	-0.016	47.081	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	131	GLY	0	0.018	0.024	53.773	0.000	0.000	0.000	0.000	0.000	0.000
122	C	132	LEU	0	-0.034	-0.010	52.423	0.000	0.000	0.000	0.000	0.000	0.000
123	C	133	PRO	0	0.010	0.022	56.165	0.001	0.001	0.000	0.000	0.000	0.000
124	C	134	LEU	0	-0.012	-0.022	55.881	0.001	0.001	0.000	0.000	0.000	0.000
125	C	135	ASP	-1	-0.845	-0.891	58.952	0.000	0.000	0.000	0.000	0.000	0.000
126	C	136	ASP	-1	-0.761	-0.882	56.525	0.004	0.004	0.000	0.000	0.000	0.000
127	C	137	ALA	0	0.021	0.005	55.008	0.000	0.000	0.000	0.000	0.000	0.000
128	C	138	LYS	1	0.764	0.873	52.013	-0.005	-0.005	0.000	0.000	0.000	0.000
129	C	139	SER	0	0.061	-0.001	52.308	0.000	0.000	0.000	0.000	0.000	0.000
130	C	140	VAL	0	0.005	0.001	53.627	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	141	ARG	1	0.893	0.934	49.258	-0.010	-0.010	0.000	0.000	0.000	0.000
132	C	142	LEU	0	0.015	0.008	48.104	0.000	0.000	0.000	0.000	0.000	0.000
133	C	143	ALA	0	0.003	-0.001	49.372	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	144	ILE	0	-0.042	-0.010	47.411	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	145	MET	0	0.000	0.007	42.090	0.001	0.001	0.000	0.000	0.000	0.000
136	C	146	LEU	0	-0.007	0.015	45.195	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	147	GLY	0	0.009	0.003	44.528	0.001	0.001	0.000	0.000	0.000	0.000
138	C	148	GLY	0	0.006	0.017	42.691	0.000	0.000	0.000	0.000	0.000	0.000
139	C	149	SER	0	0.006	-0.004	36.946	-0.004	-0.004	0.000	0.000	0.000	0.000
140	C	150	LEU	0	0.019	0.002	37.739	0.003	0.003	0.000	0.000	0.000	0.000
141	C	151	PRO	0	0.008	0.002	33.279	0.003	0.003	0.000	0.000	0.000	0.000
142	C	152	LEU	0	0.017	0.020	32.661	0.004	0.004	0.000	0.000	0.000	0.000
143	C	153	ILE	0	0.010	0.012	35.272	0.005	0.005	0.000	0.000	0.000	0.000
144	C	154	ALA	0	0.011	0.011	36.198	0.003	0.003	0.000	0.000	0.000	0.000
145	C	155	SER	0	-0.027	-0.028	33.442	0.004	0.004	0.000	0.000	0.000	0.000
146	C	156	VAL	0	0.000	-0.005	35.219	0.006	0.006	0.000	0.000	0.000	0.000
147	C	157	ASP	-1	-0.760	-0.853	37.895	0.035	0.035	0.000	0.000	0.000	0.000
148	C	158	SER	0	0.002	-0.013	40.290	-0.002	-0.002	0.000	0.000	0.000	0.000
149	C	159	PHE	0	0.035	0.009	40.757	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	160	GLU	-1	-0.754	-0.845	38.351	0.016	0.016	0.000	0.000	0.000	0.000
151	C	161	MET	0	-0.013	0.000	40.223	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	162	ILE	0	0.016	0.014	43.173	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	163	SER	0	-0.023	-0.014	39.728	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	164	VAL	0	0.017	-0.006	38.302	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	165	VAL	0	-0.017	0.006	40.913	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	166	LEU	0	0.005	0.007	44.054	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	167	ALA	0	0.001	0.002	39.805	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	168	ILE	0	-0.005	-0.012	41.722	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	169	TYR	0	-0.004	-0.004	43.467	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	170	GLN	0	0.013	0.006	42.305	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	171	ASP	-1	-0.815	-0.881	41.316	-0.038	-0.038	0.000	0.000	0.000	0.000
162	C	172	ALA	0	-0.019	-0.011	43.738	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	173	LYS	1	0.837	0.908	47.004	0.021	0.021	0.000	0.000	0.000	0.000
164	C	174	TYR	0	0.028	0.029	45.258	0.000	0.000	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.915	0.957	47.217	0.036	0.036	0.000	0.000	0.000	0.000
166	C	176	ASP	-1	-0.798	-0.876	50.018	-0.022	-0.022	0.000	0.000	0.000	0.000
167	C	177	LEU	0	-0.022	-0.011	48.196	0.001	0.001	0.000	0.000	0.000	0.000
168	C	178	GLY	0	-0.060	-0.019	49.873	0.000	0.000	0.000	0.000	0.000	0.000
169	C	179	ILE	0	-0.049	-0.023	43.549	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	180	ASP	-1	-0.808	-0.908	43.332	-0.044	-0.044	0.000	0.000	0.000	0.000
171	C	181	GLN	0	0.077	0.010	40.981	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	182	LYS	1	0.858	0.936	37.608	0.054	0.054	0.000	0.000	0.000	0.000
173	C	183	LYS	1	0.805	0.905	39.532	0.046	0.046	0.000	0.000	0.000	0.000
174	C	184	TYR	0	-0.050	-0.041	38.540	0.001	0.001	0.000	0.000	0.000	0.000
175	C	185	ASP	-1	-0.843	-0.916	36.123	-0.054	-0.054	0.000	0.000	0.000	0.000
176	C	186	THR	0	-0.012	-0.032	37.470	0.001	0.001	0.000	0.000	0.000	0.000
177	C	187	ARG	1	0.923	0.962	36.922	0.041	0.041	0.000	0.000	0.000	0.000
178	C	188	GLU	-1	-0.814	-0.887	31.428	-0.054	-0.054	0.000	0.000	0.000	0.000
179	C	189	ALA	0	0.011	0.003	33.626	0.003	0.003	0.000	0.000	0.000	0.000
180	C	190	LEU	0	0.005	-0.006	35.593	0.004	0.004	0.000	0.000	0.000	0.000
181	C	191	GLY	0	0.044	0.026	33.033	0.004	0.004	0.000	0.000	0.000	0.000
182	C	192	LYS	1	0.818	0.903	30.046	0.051	0.051	0.000	0.000	0.000	0.000
183	C	193	VAL	0	-0.007	-0.005	32.191	0.006	0.006	0.000	0.000	0.000	0.000
184	C	194	CYS	0	-0.032	-0.019	33.879	0.006	0.006	0.000	0.000	0.000	0.000
185	C	195	THR	0	-0.022	-0.016	27.537	0.002	0.002	0.000	0.000	0.000	0.000
186	C	196	VAL	0	-0.029	-0.012	30.006	0.007	0.007	0.000	0.000	0.000	0.000
187	C	197	LEU	0	-0.037	-0.017	31.648	0.007	0.007	0.000	0.000	0.000	0.000
188	C	198	LYS	1	0.991	0.991	27.149	0.001	0.001	0.000	0.000	0.000	0.000
189	C	199	SER	0	-0.034	-0.016	27.602	0.005	0.005	0.000	0.000	0.000	0.000
190	C	200	LYS	1	0.683	0.839	29.116	-0.017	-0.017	0.000	0.000	0.000	0.000
191	C	201	ALA	0	-0.014	-0.004	31.109	0.002	0.002	0.000	0.000	0.000	0.000
192	C	202	PHE	0	0.002	-0.005	32.658	0.000	0.000	0.000	0.000	0.000	0.000
193	C	203	GLU	-1	-0.830	-0.896	36.161	0.018	0.018	0.000	0.000	0.000	0.000
194	C	204	MET	0	-0.056	-0.040	38.732	0.000	0.000	0.000	0.000	0.000	0.000
195	C	205	ASN	0	0.034	0.009	41.543	-0.004	-0.004	0.000	0.000	0.000	0.000
196	C	206	GLU	-1	-0.806	-0.917	44.109	0.006	0.006	0.000	0.000	0.000	0.000
197	C	207	ASP	-1	-0.841	-0.911	47.583	0.011	0.011	0.000	0.000	0.000	0.000
198	C	208	GLN	0	-0.011	-0.007	42.489	-0.002	-0.002	0.000	0.000	0.000	0.000
199	C	209	VAL	0	0.006	-0.001	44.922	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	210	LYS	1	0.812	0.891	46.909	-0.011	-0.011	0.000	0.000	0.000	0.000
201	C	211	LYS	1	0.864	0.942	43.943	-0.014	-0.014	0.000	0.000	0.000	0.000
202	C	212	GLY	0	-0.025	-0.021	46.749	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	213	LYS	1	0.958	0.961	47.540	0.003	0.003	0.000	0.000	0.000	0.000
204	C	214	GLU	-1	-0.822	-0.892	50.693	0.004	0.004	0.000	0.000	0.000	0.000
205	C	215	TYR	0	0.001	-0.008	47.852	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	216	ALA	0	0.012	-0.002	48.948	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	217	ALA	0	-0.002	0.008	50.595	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	218	ILE	0	0.027	0.019	53.416	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	219	LEU	0	-0.011	0.000	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	220	SER	0	-0.041	-0.027	52.679	-0.002	-0.002	0.000	0.000	0.000	0.000
211	C	221	SER	0	-0.059	-0.022	54.550	0.000	0.000	0.000	0.000	0.000	0.000
212	C	222	SER	0	-0.051	-0.031	54.608	0.001	0.001	0.000	0.000	0.000	0.000
213	C	223	ASN	0	-0.042	-0.019	56.701	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	224	PRO	0	0.004	-0.001	54.013	0.000	0.000	0.000	0.000	0.000	0.000
215	C	225	ASN	0	-0.029	0.003	56.351	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	226	ALA	0	-0.048	-0.026	54.456	0.000	0.000	0.000	0.000	0.000	0.000
217	C	227	LYS	1	1.046	0.999	51.828	0.024	0.024	0.000	0.000	0.000	0.000
218	C	228	GLY	0	-0.051	-0.011	55.167	0.000	0.000	0.000	0.000	0.000	0.000
219	C	229	SER	0	0.063	0.017	56.214	0.000	0.000	0.000	0.000	0.000	0.000
220	C	230	ILE	0	0.049	0.031	58.394	0.000	0.000	0.000	0.000	0.000	0.000
221	C	231	ALA	0	0.006	0.002	59.215	0.000	0.000	0.000	0.000	0.000	0.000
222	C	232	MET	0	-0.058	-0.034	57.789	0.000	0.000	0.000	0.000	0.000	0.000
223	C	233	GLU	-1	-0.752	-0.856	61.429	-0.019	-0.019	0.000	0.000	0.000	0.000
224	C	234	HIS	0	-0.011	0.004	64.343	0.001	0.001	0.000	0.000	0.000	0.000
225	C	235	TYR	0	0.011	0.007	63.789	0.001	0.001	0.000	0.000	0.000	0.000
226	C	236	SER	0	0.014	0.008	65.560	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	237	GLU	-1	-0.860	-0.920	66.545	-0.018	-0.018	0.000	0.000	0.000	0.000
228	C	238	THR	0	-0.100	-0.052	68.181	0.000	0.000	0.000	0.000	0.000	0.000
229	C	239	LEU	0	0.037	0.011	61.971	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	240	ASN	0	0.013	-0.013	65.233	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	241	LYS	1	0.907	0.957	66.776	0.019	0.019	0.000	0.000	0.000	0.000
232	C	242	PHE	0	0.029	0.017	64.559	0.000	0.000	0.000	0.000	0.000	0.000
233	C	243	TYR	0	0.003	-0.014	59.054	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	244	GLU	-1	-0.818	-0.878	64.508	-0.026	-0.026	0.000	0.000	0.000	0.000
235	C	245	MET	0	-0.015	-0.012	67.106	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	246	PHE	0	-0.050	-0.018	62.105	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	247	GLY	0	0.026	0.017	63.188	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	248	VAL	0	-0.075	-0.039	60.721	0.000	0.000	0.000	0.000	0.000	0.000
239	C	249	LYS	1	0.865	0.905	63.947	0.027	0.027	0.000	0.000	0.000	0.000
240	C	250	LYS	1	0.856	0.947	59.621	0.029	0.029	0.000	0.000	0.000	0.000
241	C	251	GLN	0	-0.001	0.004	65.109	0.000	0.000	0.000	0.000	0.000	0.000
242	C	252	ALA	0	0.004	0.001	67.020	0.000	0.000	0.000	0.000	0.000	0.000
243	C	253	LYS	1	0.787	0.877	67.377	0.018	0.018	0.000	0.000	0.000	0.000
244	C	254	LEU	0	0.006	0.002	68.158	0.000	0.000	0.000	0.000	0.000	0.000
245	C	255	ALA	0	0.013	0.014	70.602	0.000	0.000	0.000	0.000	0.000	0.000
246	C	256	GLU	-1	-0.883	-0.915	71.913	-0.012	-0.012	0.000	0.000	0.000	0.000
247	C	257	LEU	0	-0.060	-0.038	71.838	0.000	0.000	0.000	0.000	0.000	0.000
248	C	258	ALA	0	-0.039	-0.032	74.724	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)