FMO DATABASE

FMODB ID: 17K5Z

Calculation Name: 4Y9S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y9S

Chain ID: A

ChEMBL ID:

UniProt ID: Q41415

Base Structure: X-ray

Registration Date: 2023-09-19

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5168713.956874
FMO2-HF: Nuclear repulsion	5044661.313752
FMO2-HF: Total energy	-124052.643122
FMO2-MP2: Total energy	-124423.477542

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-222.7	-224.695	30.764	-16.82	-11.95	-0.166

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.896

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	4	ILE	0	-0.011	-0.019	3.300	-6.294	-2.606	0.072	-1.930	-1.831	0.008
4	A	5	GLU	-1	-0.888	-0.945	3.911	-35.809	-35.314	0.003	-0.149	-0.350	-0.001
5	A	6	HIS	1	0.825	0.899	6.675	25.653	25.653	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.865	0.929	9.249	28.964	28.964	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.014	0.010	13.037	0.317	0.317	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.003	-0.003	15.778	-0.438	-0.438	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.000	0.011	18.476	0.641	0.641	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.016	-0.010	20.421	-0.174	-0.174	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.033	-0.028	23.451	0.565	0.565	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.009	-0.008	27.067	0.329	0.329	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.055	-0.013	24.406	0.266	0.266	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.004	-0.005	20.873	-0.696	-0.696	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.004	0.006	18.694	0.060	0.060	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.027	0.007	13.970	-2.109	-2.109	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.023	-0.016	12.378	0.508	0.508	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.004	0.014	10.569	-1.089	-1.089	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.751	-0.866	7.024	-31.522	-31.522	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.030	-0.022	3.069	-3.091	-2.517	0.081	-0.141	-0.513	-0.001
21	A	22	GLY	0	0.065	0.041	3.905	5.435	5.616	-0.001	-0.017	-0.163	0.000
22	A	23	GLU	-1	-0.828	-0.889	1.723	-155.353	-162.286	30.609	-14.583	-9.093	-0.172
23	A	24	GLY	0	0.016	0.014	5.606	3.048	3.048	0.000	0.000	0.000	0.000
24	A	25	PRO	0	-0.009	-0.013	9.328	0.188	0.188	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.005	-0.017	11.704	-1.895	-1.895	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.059	-0.020	12.583	2.131	2.131	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.007	-0.001	13.868	-1.241	-1.241	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.012	-0.018	13.192	1.067	1.067	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.001	-0.013	17.123	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.017	0.000	19.313	0.157	0.157	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.056	0.019	21.157	0.299	0.299	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.013	0.011	24.434	-0.260	-0.260	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.037	-0.005	26.437	0.105	0.105	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.788	-0.886	21.316	-13.565	-13.565	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.038	0.003	18.689	0.120	0.120	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.040	0.005	10.961	-1.170	-1.170	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.024	0.005	14.288	-0.573	-0.573	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.007	-0.008	15.498	-0.213	-0.213	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.049	-0.019	14.579	0.409	0.409	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.749	0.866	11.744	14.956	14.956	0.000	0.000	0.000	0.000
41	A	42	HIS	0	0.068	0.025	11.146	-2.276	-2.276	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.026	-0.022	12.366	-1.048	-1.048	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.037	-0.018	8.867	-0.443	-0.443	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.020	0.019	7.039	-2.622	-2.622	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.026	0.017	8.575	-0.858	-0.858	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.005	-0.015	11.359	0.166	0.166	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.001	0.016	6.359	-0.751	-0.751	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.928	-0.955	7.433	-27.424	-27.424	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.734	0.854	8.476	22.850	22.850	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.003	0.013	8.909	1.903	1.903	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.035	-0.038	9.938	1.605	1.605	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.748	0.854	7.361	26.271	26.271	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.030	0.017	8.653	3.790	3.790	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.017	-0.014	9.566	-2.100	-2.100	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.023	0.001	12.095	1.901	1.901	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.005	0.004	14.328	-0.499	-0.499	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.771	-0.857	16.741	-15.701	-15.701	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.024	0.012	19.188	0.065	0.065	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.811	0.873	22.428	11.235	11.235	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.023	-0.001	25.522	0.277	0.277	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.025	0.018	22.647	0.376	0.376	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.054	0.016	20.749	-0.431	-0.431	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.864	-0.921	18.025	-14.533	-14.533	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.055	-0.029	20.186	-0.342	-0.342	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.046	-0.026	21.783	0.703	0.703	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.050	0.007	24.946	-0.211	-0.211	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.018	0.014	28.029	0.265	0.265	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.000	0.006	30.065	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.083	0.022	29.910	0.160	0.160	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.008	0.003	33.675	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.791	-0.853	36.204	-8.030	-8.030	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.064	0.019	35.593	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.040	-0.043	35.918	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.814	0.889	33.585	8.405	8.405	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.004	-0.009	29.492	-0.439	-0.439	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.044	0.039	32.574	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.013	-0.007	30.515	-0.309	-0.309	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.016	-0.015	31.214	-0.326	-0.326	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.026	-0.016	30.893	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.002	0.014	27.117	-0.374	-0.374	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.008	-0.007	26.505	-0.482	-0.482	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.010	0.011	26.515	-0.389	-0.389	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.734	-0.829	24.122	-12.234	-12.234	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.018	-0.006	21.417	-0.663	-0.663	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.005	-0.006	21.770	-0.586	-0.586	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.001	0.000	22.679	-0.374	-0.374	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.007	0.001	16.978	-0.511	-0.511	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.037	-0.022	17.542	-1.099	-1.099	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.846	-0.905	18.273	-14.874	-14.874	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.018	0.006	18.412	-0.302	-0.302	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.051	-0.028	13.417	-1.032	-1.032	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.000	-0.004	13.325	-2.221	-2.221	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.018	0.021	14.693	0.779	0.779	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.051	-0.026	14.366	1.737	1.737	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.787	-0.872	13.969	-21.978	-21.978	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.946	-0.957	17.903	-12.926	-12.926	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.846	0.918	20.357	13.000	13.000	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.020	0.008	16.387	-0.807	-0.807	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.007	0.009	16.143	1.156	1.156	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.004	0.002	17.853	-0.746	-0.746	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.016	0.022	18.022	0.681	0.681	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.005	0.006	19.948	-0.420	-0.420	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.863	0.911	22.291	12.461	12.461	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.746	-0.851	24.277	-10.835	-10.835	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.004	-0.021	27.591	0.029	0.029	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.042	0.018	23.974	0.065	0.065	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.010	0.004	24.887	-0.160	-0.160	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.019	0.013	26.839	0.221	0.221	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.001	0.003	25.484	0.284	0.284	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.037	0.016	24.730	0.084	0.084	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.017	-0.021	26.525	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	HIS	1	0.838	0.899	29.977	10.036	10.036	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.025	0.028	23.159	0.220	0.220	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.029	-0.006	26.925	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.045	-0.017	28.852	0.222	0.222	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.076	-0.044	30.502	0.293	0.293	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.838	0.887	26.623	11.708	11.708	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.064	0.042	27.126	-0.502	-0.502	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.859	-0.908	27.034	-11.883	-11.883	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.897	0.940	20.607	14.368	14.368	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.023	-0.012	21.924	-0.791	-0.791	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.789	0.922	16.507	19.135	19.135	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.003	-0.001	22.173	0.535	0.535	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.025	-0.018	22.167	-0.729	-0.729	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.012	-0.002	21.803	0.478	0.478	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.020	-0.005	23.257	-0.773	-0.773	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.013	-0.007	21.700	0.283	0.283	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.036	-0.062	26.169	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.001	0.006	29.166	0.381	0.381	0.000	0.000	0.000	0.000
130	A	131	HIS	0	0.011	0.024	30.847	-0.428	-0.428	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.029	-0.017	33.366	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.011	0.003	34.627	0.163	0.163	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.864	0.907	37.432	7.714	7.714	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.878	0.943	40.450	7.444	7.444	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.050	0.028	42.083	0.244	0.244	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.007	-0.011	45.292	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.920	0.954	47.983	6.144	6.144	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.016	0.013	46.336	0.107	0.107	0.000	0.000	0.000	0.000
139	A	140	ASN	0	0.030	0.006	42.588	-0.327	-0.327	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.034	-0.001	38.105	0.111	0.111	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.026	0.019	40.146	0.023	0.023	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.857	-0.928	42.282	-6.672	-6.672	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.011	-0.001	44.844	0.125	0.125	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.015	-0.012	39.073	0.063	0.063	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.833	0.911	43.596	6.718	6.718	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.026	-0.014	46.096	0.127	0.127	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.066	-0.019	44.584	0.108	0.108	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.012	-0.014	41.904	0.011	0.011	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.068	0.053	46.144	0.026	0.026	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.890	-0.957	45.912	-6.578	-6.578	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.807	-0.922	44.952	-6.764	-6.764	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.020	0.029	38.884	-0.161	-0.161	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.035	-0.004	33.918	0.071	0.071	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.001	0.012	36.064	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.011	-0.009	38.930	0.053	0.053	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.827	0.904	40.877	7.134	7.134	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.016	-0.014	33.458	-0.047	-0.047	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.076	-0.039	38.693	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.031	0.015	40.932	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.036	-0.036	39.415	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.042	0.031	39.232	0.184	0.184	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.815	-0.875	40.724	-6.857	-6.857	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.017	0.007	36.412	0.047	0.047	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.724	-0.827	35.315	-8.522	-8.522	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.021	-0.008	37.387	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.840	-0.926	39.656	-7.055	-7.055	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.014	-0.021	33.698	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.032	-0.002	36.430	-0.115	-0.115	0.000	0.000	0.000	0.000
169	A	170	PRO	0	-0.022	-0.009	37.369	-0.062	-0.062	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.068	-0.017	35.564	0.038	0.038	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.075	0.049	33.972	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.016	-0.035	28.923	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.822	0.879	26.814	10.295	10.295	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.018	-0.002	29.695	-0.159	-0.159	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.009	0.020	31.840	0.062	0.062	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.005	-0.008	25.940	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.909	0.962	28.608	9.755	9.755	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.813	0.921	29.811	7.985	7.985	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.014	-0.008	29.374	0.055	0.055	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.013	-0.017	24.684	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.070	-0.051	28.205	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.032	-0.013	30.079	0.233	0.233	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.803	0.865	29.374	9.349	9.349	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.898	-0.928	34.171	-7.504	-7.504	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.025	0.008	37.114	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.010	0.004	38.394	0.014	0.014	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.054	-0.015	37.966	-0.216	-0.216	0.000	0.000	0.000	0.000
188	A	189	PHE	0	0.042	0.025	32.525	0.104	0.104	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.020	0.005	38.376	0.100	0.100	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.013	-0.019	35.444	-0.140	-0.140	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.035	0.029	41.665	0.042	0.042	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.831	0.899	44.764	6.546	6.546	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.021	-0.009	45.104	0.160	0.160	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.801	0.890	45.070	6.466	6.466	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.053	0.035	40.999	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.033	-0.037	35.618	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.852	-0.906	39.610	-6.655	-6.655	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.031	-0.009	42.419	0.091	0.091	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.051	-0.015	36.430	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.024	0.011	39.364	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.861	-0.907	36.545	-8.246	-8.246	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.011	0.011	34.260	0.174	0.174	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.023	-0.012	35.496	-0.071	-0.071	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.094	0.046	31.834	-0.205	-0.205	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.021	-0.005	31.082	-0.323	-0.323	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.005	-0.011	30.304	-0.229	-0.229	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.065	-0.036	28.207	-0.216	-0.216	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.026	-0.009	26.395	-0.338	-0.338	0.000	0.000	0.000	0.000
209	A	210	TRP	0	0.000	0.001	22.550	-0.406	-0.406	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.044	-0.004	21.753	-0.577	-0.577	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.009	-0.037	19.937	0.409	0.409	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.791	-0.918	22.518	-10.281	-10.281	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.938	-0.963	16.311	-15.301	-15.301	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.774	-0.848	17.663	-14.879	-14.879	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.027	-0.010	20.185	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.795	-0.892	22.728	-10.905	-10.905	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.014	0.025	16.043	-0.184	-0.184	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.017	-0.047	19.671	-0.144	-0.144	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.000	0.003	22.651	0.247	0.247	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.009	-0.025	22.558	0.498	0.498	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.780	0.892	19.390	14.189	14.189	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.033	-0.033	23.212	0.181	0.181	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.857	-0.922	26.587	-9.167	-9.167	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.037	0.010	22.620	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.057	-0.036	24.631	0.087	0.087	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.044	0.044	27.574	0.316	0.316	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.006	-0.022	29.057	-0.333	-0.333	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.000	-0.013	30.995	-0.059	-0.059	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.001	0.000	29.272	0.088	0.088	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.003	0.005	27.712	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.008	-0.011	29.227	0.069	0.069	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.001	-0.017	32.484	0.427	0.427	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.022	-0.027	26.239	0.060	0.060	0.000	0.000	0.000	0.000
234	A	235	TYR	0	0.021	-0.007	31.548	0.204	0.204	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.730	0.854	35.236	8.620	8.620	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.009	0.020	35.139	0.224	0.224	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.036	-0.024	35.472	0.012	0.012	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.002	0.011	38.141	0.063	0.063	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.085	0.044	37.709	0.029	0.029	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.039	0.024	34.651	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	242	TRP	0	-0.001	0.011	38.360	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.914	-0.948	41.282	-7.110	-7.110	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.007	-0.004	37.661	0.023	0.023	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.056	-0.055	36.787	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.004	0.004	39.571	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.008	0.003	40.193	0.097	0.097	0.000	0.000	0.000	0.000
247	A	248	TRP	0	-0.002	0.009	35.859	0.031	0.031	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.043	-0.027	39.969	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.015	-0.012	42.709	0.091	0.091	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.037	0.004	38.019	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.038	-0.037	37.132	-0.068	-0.068	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.010	0.000	30.830	-0.135	-0.135	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.887	0.936	32.411	8.845	8.845	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.041	0.036	25.956	-0.025	-0.025	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.026	0.020	26.600	0.283	0.283	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.031	-0.026	26.628	-0.550	-0.550	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.858	0.949	24.221	13.051	13.051	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.024	-0.001	26.953	-0.323	-0.323	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.000	-0.001	24.108	0.153	0.153	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.002	0.005	28.132	-0.219	-0.219	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.050	0.039	29.830	0.013	0.013	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.863	-0.926	30.469	-8.298	-8.298	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.018	-0.028	33.195	0.252	0.252	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.828	-0.873	30.502	-9.874	-9.874	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.083	0.037	33.286	0.257	0.257	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.043	-0.027	32.595	0.280	0.280	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.038	-0.043	34.348	0.226	0.226	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.039	-0.029	36.218	0.368	0.368	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.036	0.008	37.421	0.223	0.223	0.000	0.000	0.000	0.000
270	A	271	PRO	0	0.005	-0.006	40.742	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.012	0.010	43.834	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.023	-0.001	38.260	-0.072	-0.072	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.924	0.958	38.341	7.918	7.918	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.893	-0.953	40.473	-7.324	-7.324	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.092	-0.074	37.078	-0.056	-0.056	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.044	-0.024	35.484	-0.106	-0.106	0.000	0.000	0.000	0.000
277	A	278	HIS	0	0.016	0.023	35.971	-0.188	-0.188	0.000	0.000	0.000	0.000
278	A	279	ASN	0	0.018	0.020	40.036	0.008	0.008	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.028	0.013	41.638	0.170	0.170	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.050	-0.025	41.854	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	282	PHE	0	0.001	0.012	32.308	-0.100	-0.100	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.882	0.914	35.293	8.954	8.954	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.927	0.963	38.298	7.155	7.155	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.727	-0.816	37.714	-8.043	-8.043	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.006	0.014	32.246	-0.188	-0.188	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.031	0.017	35.139	-0.087	-0.087	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.047	-0.010	31.030	0.126	0.126	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.031	-0.003	31.278	-0.385	-0.385	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.816	-0.894	28.403	-11.139	-11.139	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.951	-0.980	32.069	-8.843	-8.843	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.028	-0.015	31.569	-0.319	-0.319	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.027	-0.007	27.687	0.124	0.124	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.018	0.001	30.432	-0.146	-0.146	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.070	-0.045	25.386	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.914	-0.958	29.863	-8.649	-8.649	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.020	-0.001	30.890	-0.238	-0.238	0.000	0.000	0.000	0.000
297	A	298	ALA	0	-0.068	-0.026	27.949	-0.144	-0.144	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.004	-0.017	29.165	0.303	0.303	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.038	0.017	29.346	-0.062	-0.062	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.030	-0.013	24.237	-0.275	-0.275	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.104	0.047	23.985	-0.352	-0.352	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.015	0.006	19.062	0.041	0.041	0.000	0.000	0.000	0.000
303	A	304	GLN	0	0.046	0.017	19.142	-0.902	-0.902	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.751	-0.834	20.636	-10.472	-10.472	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.822	0.873	22.659	11.470	11.470	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.061	0.039	17.053	-0.284	-0.284	0.000	0.000	0.000	0.000
307	A	308	HIS	0	0.026	0.018	17.930	-1.158	-1.158	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.774	-0.859	18.953	-12.069	-12.069	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.007	0.001	19.215	-0.096	-0.096	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.044	-0.040	15.497	-0.640	-0.640	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.846	0.904	17.423	13.243	13.243	0.000	0.000	0.000	0.000
312	A	313	HIS	0	0.081	0.044	19.341	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.017	0.015	17.412	0.277	0.277	0.000	0.000	0.000	0.000
314	A	315	TYR	0	0.010	0.006	15.416	0.378	0.378	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.791	-0.896	18.508	-13.953	-13.953	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.066	-0.030	21.967	0.468	0.468	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.015	-0.018	15.990	0.387	0.387	0.000	0.000	0.000	0.000
318	A	319	GLN	0	0.013	0.017	17.320	-1.028	-1.028	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.764	0.889	20.577	12.123	12.123	0.000	0.000	0.000	0.000
320	A	321	PHE	0	-0.054	-0.012	21.400	0.548	0.548	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)