FMO DATABASE

FMODB ID: ZY4LN

Calculation Name: 3S4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S4U

Chain ID: A

ChEMBL ID:

UniProt ID: Q1R3F7

Base Structure: X-ray

Registration Date: 2023-06-20

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4101461.860753
FMO2-HF: Nuclear repulsion	3985110.574954
FMO2-HF: Total energy	-116351.285799
FMO2-MP2: Total energy	-116695.38401

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
4.823	8.081	0.025	-1.276	-2.008	-0.001

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 0.948

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	7	LEU	0	-0.028	-0.015	3.851	-4.116	-2.787	-0.009	-0.608	-0.712	0.002
4	A	8	ASN	0	-0.077	-0.036	6.669	4.086	4.086	0.000	0.000	0.000	0.000
5	A	9	PHE	0	0.082	0.027	9.946	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.063	0.032	13.187	0.545	0.545	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.007	-0.006	16.432	0.182	0.182	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.012	-0.003	19.778	0.061	0.061	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.006	0.003	22.565	0.163	0.163	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.040	0.022	25.212	0.110	0.110	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.867	-0.926	27.053	-9.271	-9.271	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.023	-0.028	26.506	-0.285	-0.285	0.000	0.000	0.000	0.000
13	A	17	GLN	0	0.007	-0.012	24.000	-0.619	-0.619	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.013	-0.002	25.842	-0.183	-0.183	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.045	-0.027	27.246	-0.167	-0.167	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.031	0.032	22.927	-0.207	-0.207	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.958	0.957	20.078	12.419	12.419	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.004	0.017	21.291	-0.554	-0.554	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.057	-0.032	23.743	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	24	TRP	0	0.075	0.027	16.616	-0.490	-0.490	0.000	0.000	0.000	0.000
21	A	25	THR	0	0.037	0.026	17.096	-0.477	-0.477	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.007	0.013	17.267	-0.764	-0.764	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.057	0.030	16.413	-0.736	-0.736	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.002	-0.003	13.341	-0.874	-0.874	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.004	-0.009	13.048	-1.002	-1.002	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.814	-0.886	14.630	-15.756	-15.756	0.000	0.000	0.000	0.000
27	A	31	MET	0	0.001	0.019	10.357	-1.511	-1.511	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.876	-0.942	9.539	-22.636	-22.636	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.790	0.936	9.823	14.394	14.394	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.859	0.943	11.497	16.071	16.071	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.005	-0.015	7.162	-1.296	-1.296	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.039	0.010	7.425	-2.877	-2.877	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.088	-0.060	3.390	-4.030	-3.376	0.026	-0.142	-0.538	0.000
34	A	38	LYS	1	0.892	0.939	5.604	24.406	24.406	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.036	0.012	6.474	-2.577	-2.577	0.000	0.000	0.000	0.000
36	A	40	ASN	0	-0.004	0.016	9.111	1.052	1.052	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.011	-0.010	11.223	-0.600	-0.600	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.051	-0.015	11.803	0.170	0.170	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.043	0.010	15.634	0.141	0.141	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.030	-0.031	18.734	-0.450	-0.450	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.008	0.027	21.302	0.271	0.271	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.806	-0.933	23.516	-10.904	-10.904	0.000	0.000	0.000	0.000
43	A	47	TYR	0	0.029	-0.001	21.796	-0.198	-0.198	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.000	0.029	22.104	-0.563	-0.563	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.044	0.015	21.569	-0.311	-0.311	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.020	-0.008	17.339	-0.654	-0.654	0.000	0.000	0.000	0.000
47	A	51	ILE	0	0.046	0.015	17.506	-0.860	-0.860	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.046	-0.008	18.057	-1.057	-1.057	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.056	0.023	15.600	-0.459	-0.459	0.000	0.000	0.000	0.000
50	A	54	MET	0	-0.016	0.058	13.610	-0.765	-0.765	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.824	0.919	14.415	12.995	12.995	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.005	-0.003	14.692	0.221	0.221	0.000	0.000	0.000	0.000
53	A	57	ASN	0	-0.064	-0.052	9.723	-1.154	-1.154	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.955	0.991	9.428	16.168	16.168	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.000	0.004	10.676	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.777	-0.879	7.492	-30.739	-30.739	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.026	-0.031	10.082	-0.411	-0.411	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.020	-0.002	12.513	0.494	0.494	0.000	0.000	0.000	0.000
59	A	63	TRP	0	-0.004	0.008	15.898	-0.213	-0.213	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.066	-0.072	17.394	0.835	0.835	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.136	0.068	21.720	0.154	0.154	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.039	-0.037	25.411	-0.352	-0.352	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.071	0.034	26.531	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.064	0.033	23.715	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.040	-0.020	22.150	-0.356	-0.356	0.000	0.000	0.000	0.000
66	A	70	MET	0	-0.015	0.001	22.720	-0.434	-0.434	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.800	-0.892	25.106	-11.169	-11.169	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.011	-0.009	19.502	-0.268	-0.268	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.079	-0.033	20.418	-0.742	-0.742	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.827	-0.872	21.771	-12.118	-12.118	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.803	0.893	22.864	11.460	11.460	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.047	-0.033	18.031	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	77	ASN	0	-0.041	-0.005	15.382	-0.585	-0.585	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.117	0.073	16.067	-1.136	-1.136	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.007	-0.020	15.141	-0.771	-0.771	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.027	-0.013	17.174	-0.719	-0.719	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.001	0.000	14.197	-0.187	-0.187	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.037	0.016	18.284	0.240	0.240	0.000	0.000	0.000	0.000
79	A	83	GLN	0	-0.037	0.004	20.128	0.259	0.259	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.014	-0.036	22.016	0.074	0.074	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.028	-0.028	23.772	0.459	0.459	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.036	0.042	26.898	-0.145	-0.145	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.078	0.021	28.797	0.056	0.056	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.931	-0.950	29.879	-8.962	-8.962	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.005	-0.006	31.636	0.154	0.154	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.198	-0.083	30.119	0.079	0.079	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.078	0.030	29.833	0.205	0.205	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.016	-0.001	30.139	-0.345	-0.345	0.000	0.000	0.000	0.000
89	A	93	TYR	0	-0.042	-0.025	31.938	0.369	0.369	0.000	0.000	0.000	0.000
90	A	94	TRP	0	0.044	0.017	35.652	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.009	-0.042	38.346	0.071	0.071	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.067	-0.037	40.921	0.013	0.013	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.015	0.016	44.538	0.045	0.045	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.036	-0.011	47.975	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.036	0.023	50.580	0.083	0.083	0.000	0.000	0.000	0.000
96	A	100	ASN	0	0.035	0.008	53.840	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.910	0.933	54.514	5.784	5.784	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.851	-0.902	56.801	-5.223	-5.223	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.037	-0.009	57.704	0.076	0.076	0.000	0.000	0.000	0.000
100	A	104	PRO	0	-0.001	-0.004	59.117	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.028	-0.003	55.083	0.014	0.014	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.062	-0.054	54.112	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.079	-0.030	52.352	-0.238	-0.238	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.078	0.027	48.177	0.073	0.073	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.032	0.006	51.885	0.065	0.065	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.708	-0.860	54.573	-5.649	-5.649	0.000	0.000	0.000	0.000
107	A	111	LEU	0	0.018	0.011	53.179	0.077	0.077	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.023	0.007	51.710	0.076	0.076	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.000	0.016	55.542	0.067	0.067	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.907	0.972	59.268	5.276	5.276	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.894	0.930	56.326	5.722	5.722	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.898	0.946	59.167	5.361	5.361	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.852	-0.918	61.920	-4.848	-4.848	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.083	-0.039	59.072	0.024	0.024	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.069	-0.072	59.088	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	120	PHE	0	-0.007	-0.007	49.527	-0.080	-0.080	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.049	0.028	52.544	0.058	0.058	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.038	-0.020	47.739	-0.128	-0.128	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.050	0.057	45.884	0.065	0.065	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.797	-0.907	43.748	-6.914	-6.914	0.000	0.000	0.000	0.000
121	A	125	PRO	0	-0.001	-0.019	44.688	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.079	-0.031	41.571	-0.207	-0.207	0.000	0.000	0.000	0.000
123	A	127	SER	0	0.020	0.029	40.320	-0.173	-0.173	0.000	0.000	0.000	0.000
124	A	128	THR	0	0.045	0.006	35.807	0.146	0.146	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.053	0.037	37.999	0.167	0.167	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.068	0.040	39.693	0.114	0.114	0.000	0.000	0.000	0.000
127	A	131	PHE	0	-0.016	0.017	42.622	0.156	0.156	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.006	-0.006	39.404	0.032	0.032	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.009	-0.005	37.676	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.003	-0.006	40.489	0.022	0.022	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.022	0.008	43.937	0.092	0.092	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.029	-0.021	40.205	0.106	0.106	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.022	-0.040	36.864	0.100	0.100	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.027	-0.007	43.320	0.093	0.093	0.000	0.000	0.000	0.000
135	A	139	PHE	0	-0.042	-0.010	46.830	0.089	0.089	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.010	0.014	44.991	0.080	0.080	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.816	0.906	41.599	7.710	7.710	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.092	-0.045	46.423	0.088	0.088	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.038	-0.008	49.691	0.123	0.123	0.000	0.000	0.000	0.000
140	A	144	ILE	0	-0.023	0.002	51.328	0.174	0.174	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.013	-0.045	51.442	-0.150	-0.150	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.043	0.010	51.314	0.061	0.061	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.034	-0.002	53.261	0.051	0.051	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.894	-0.890	56.246	-5.546	-5.546	0.000	0.000	0.000	0.000
145	A	149	PHE	0	0.003	-0.011	54.326	0.006	0.006	0.000	0.000	0.000	0.000
146	A	150	LYS	1	0.851	0.940	58.821	4.990	4.990	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.946	0.974	59.451	5.291	5.291	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.003	-0.010	54.000	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.010	0.002	54.870	0.042	0.042	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.024	-0.047	48.974	0.022	0.022	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.006	-0.003	49.811	0.089	0.089	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.045	0.026	46.694	-0.146	-0.146	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.006	-0.008	44.345	0.105	0.105	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.827	-0.904	46.341	-6.424	-6.424	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.039	0.016	47.897	0.084	0.084	0.000	0.000	0.000	0.000
156	A	160	ASN	0	0.042	0.016	48.935	0.216	0.216	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.018	-0.011	48.271	0.082	0.082	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.025	-0.001	50.390	0.117	0.117	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.011	0.005	53.219	0.126	0.126	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.009	-0.001	52.598	0.102	0.102	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.010	-0.001	53.751	0.111	0.111	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.080	-0.056	55.641	0.155	0.155	0.000	0.000	0.000	0.000
163	A	167	LYS	1	0.772	0.870	58.321	5.339	5.339	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.004	0.008	58.247	0.029	0.029	0.000	0.000	0.000	0.000
165	A	169	VAL	0	-0.090	-0.049	54.746	0.026	0.026	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.809	-0.852	57.514	-5.318	-5.318	0.000	0.000	0.000	0.000
167	A	171	VAL	0	-0.009	-0.014	52.151	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.056	0.030	50.887	0.034	0.034	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.056	-0.038	45.844	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.035	-0.046	45.097	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.022	0.023	39.541	-0.141	-0.141	0.000	0.000	0.000	0.000
172	A	176	THR	0	0.098	0.026	38.315	0.114	0.114	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.834	-0.886	35.884	-8.377	-8.377	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.062	-0.053	39.227	0.212	0.212	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.006	0.003	42.586	0.115	0.115	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.856	-0.917	40.137	-7.517	-7.517	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.967	0.976	38.568	8.008	8.008	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.012	0.026	43.281	0.120	0.120	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.857	0.906	42.152	7.464	7.464	0.000	0.000	0.000	0.000
180	A	184	THR	0	-0.051	-0.025	44.424	0.056	0.056	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.060	-0.025	46.814	0.169	0.169	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.024	-0.003	48.539	0.146	0.146	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.064	0.045	49.757	0.041	0.041	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.809	-0.903	50.851	-5.681	-5.681	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.804	0.890	53.334	5.609	5.609	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.017	0.008	46.832	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.792	0.894	51.037	5.662	5.662	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.785	-0.880	53.099	-5.365	-5.365	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.055	-0.005	49.718	0.034	0.034	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.872	0.929	51.498	5.720	5.720	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.045	-0.019	45.466	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.012	0.005	48.919	0.019	0.019	0.000	0.000	0.000	0.000
193	A	197	TRP	0	0.013	-0.001	42.580	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.940	0.978	39.503	7.913	7.913	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.057	-0.039	38.385	0.055	0.055	0.000	0.000	0.000	0.000
196	A	200	PRO	0	0.079	0.038	35.999	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.038	0.015	31.462	0.146	0.146	0.000	0.000	0.000	0.000
198	A	202	ILE	0	0.005	-0.004	32.642	-0.175	-0.175	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.014	0.000	28.298	0.111	0.111	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.080	0.032	27.588	0.062	0.062	0.000	0.000	0.000	0.000
201	A	205	ASP	-1	-0.825	-0.890	23.690	-11.817	-11.817	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.049	-0.008	21.055	-0.156	-0.156	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.029	-0.013	15.500	-0.128	-0.128	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.043	-0.012	16.761	-0.189	-0.189	0.000	0.000	0.000	0.000
205	A	209	TRP	0	0.031	0.002	11.578	-0.952	-0.952	0.000	0.000	0.000	0.000
206	A	210	ARG	1	0.878	0.911	7.056	32.244	32.244	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.936	0.952	11.606	15.228	15.228	0.000	0.000	0.000	0.000
208	A	212	ASN	0	-0.048	-0.017	11.238	-2.483	-2.483	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.004	0.025	6.420	-3.114	-3.114	0.000	0.000	0.000	0.000
210	A	214	SER	0	-0.011	-0.011	3.525	-4.167	-3.573	0.003	-0.298	-0.299	-0.002
211	A	215	GLU	-1	-0.906	-0.946	5.847	-33.130	-33.130	0.000	0.000	0.000	0.000
212	A	216	THR	0	0.136	0.056	4.054	-4.893	-4.753	-0.001	-0.030	-0.109	0.000
213	A	217	THR	0	-0.108	-0.067	3.420	-1.815	-1.274	0.006	-0.198	-0.350	-0.001
214	A	218	LYS	1	0.895	0.953	5.779	32.772	32.772	0.000	0.000	0.000	0.000
215	A	219	ASP	-1	-0.835	-0.913	9.009	-23.962	-23.962	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.856	0.941	7.440	34.635	34.635	0.000	0.000	0.000	0.000
217	A	221	ILE	0	-0.016	-0.007	7.613	2.656	2.656	0.000	0.000	0.000	0.000
218	A	222	TYR	0	0.010	0.003	10.839	2.248	2.248	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.832	-0.919	13.494	-17.781	-17.781	0.000	0.000	0.000	0.000
220	A	224	PHE	0	-0.088	-0.033	12.674	1.435	1.435	0.000	0.000	0.000	0.000
221	A	225	PHE	0	0.026	-0.023	12.451	1.202	1.202	0.000	0.000	0.000	0.000
222	A	226	MET	0	-0.027	0.011	16.484	1.381	1.381	0.000	0.000	0.000	0.000
223	A	227	ASN	0	-0.097	-0.055	17.781	2.033	2.033	0.000	0.000	0.000	0.000
224	A	228	TYR	0	-0.047	-0.030	17.605	0.586	0.586	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.079	0.022	19.605	0.359	0.359	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.872	0.929	22.254	14.589	14.589	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.039	-0.025	23.115	0.601	0.601	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.036	0.004	25.617	-0.098	-0.098	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.886	-0.937	24.008	-11.421	-11.421	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.779	-0.883	19.999	-14.501	-14.501	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.801	0.890	23.029	11.090	11.090	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.025	0.027	26.003	0.064	0.064	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.038	-0.029	20.905	0.165	0.165	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.038	-0.012	20.699	-0.230	-0.230	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.866	-0.915	23.814	-9.998	-9.998	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.887	0.948	25.095	10.879	10.879	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.083	-0.029	21.296	0.062	0.062	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.033	0.017	25.209	-0.083	-0.083	0.000	0.000	0.000	0.000
239	A	243	TRP	0	-0.063	-0.049	20.165	-0.314	-0.314	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.047	0.036	26.332	0.073	0.073	0.000	0.000	0.000	0.000
241	A	245	PRO	0	-0.056	-0.049	23.504	-0.413	-0.413	0.000	0.000	0.000	0.000
242	A	246	PHE	0	-0.002	0.007	19.277	0.347	0.347	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.956	0.989	22.828	11.063	11.063	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.066	0.017	21.468	-0.542	-0.542	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.088	-0.067	21.108	0.776	0.776	0.000	0.000	0.000	0.000
246	A	250	SER	0	0.029	0.014	21.154	-0.452	-0.452	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.790	-0.912	21.044	-14.827	-14.827	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.007	-0.005	23.739	0.482	0.482	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.016	0.009	24.744	0.175	0.175	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.022	-0.007	24.206	0.428	0.428	0.000	0.000	0.000	0.000
251	A	255	VAL	0	0.042	0.029	28.640	0.224	0.224	0.000	0.000	0.000	0.000
252	A	256	PRO	0	0.010	0.012	31.244	0.269	0.269	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.005	-0.029	29.445	0.238	0.238	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.841	0.887	26.646	11.465	11.465	0.000	0.000	0.000	0.000
255	A	259	GLN	0	0.045	0.038	32.377	0.110	0.110	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.003	0.001	35.192	0.273	0.273	0.000	0.000	0.000	0.000
257	A	261	ALA	0	-0.048	-0.005	33.092	0.238	0.238	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.032	0.005	34.271	0.167	0.167	0.000	0.000	0.000	0.000
259	A	263	PHE	0	0.023	0.024	37.425	0.245	0.245	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.934	0.951	37.305	8.294	8.294	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.944	-0.962	37.390	-7.993	-7.993	0.000	0.000	0.000	0.000
262	A	266	MET	0	0.054	0.036	40.030	0.239	0.239	0.000	0.000	0.000	0.000
263	A	267	GLN	0	-0.022	-0.023	42.751	0.188	0.188	0.000	0.000	0.000	0.000
264	A	268	SER	0	-0.010	-0.013	42.291	0.164	0.164	0.000	0.000	0.000	0.000
265	A	269	VAL	0	0.002	0.007	42.948	0.083	0.083	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.864	0.939	45.628	6.964	6.964	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.833	-0.910	47.754	-6.247	-6.247	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.065	-0.026	45.015	0.175	0.175	0.000	0.000	0.000	0.000
269	A	273	LYS	1	0.859	0.912	47.911	6.384	6.384	0.000	0.000	0.000	0.000
270	A	274	GLY	0	0.014	0.020	49.872	0.105	0.105	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.003	-0.003	45.656	-0.112	-0.112	0.000	0.000	0.000	0.000
272	A	276	ASN	0	-0.003	-0.002	50.016	0.051	0.051	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.822	-0.943	51.003	-6.355	-6.355	0.000	0.000	0.000	0.000
274	A	278	GLN	0	-0.022	-0.009	50.603	-0.152	-0.152	0.000	0.000	0.000	0.000
275	A	279	ASP	-1	-0.809	-0.913	47.309	-6.838	-6.838	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.839	0.945	46.898	6.183	6.183	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.037	0.021	47.111	-0.149	-0.149	0.000	0.000	0.000	0.000
278	A	282	ALA	0	0.010	0.031	45.259	-0.118	-0.118	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.871	0.946	42.093	7.079	7.079	0.000	0.000	0.000	0.000
280	A	284	THR	0	0.048	0.017	42.804	-0.179	-0.179	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.056	-0.058	44.103	-0.110	-0.110	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.011	0.008	40.275	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	287	ILE	0	-0.009	-0.004	38.928	-0.229	-0.229	0.000	0.000	0.000	0.000
284	A	288	GLN	0	-0.048	-0.034	39.701	-0.120	-0.120	0.000	0.000	0.000	0.000
285	A	289	ALA	0	0.053	0.030	39.847	-0.075	-0.075	0.000	0.000	0.000	0.000
286	A	290	GLN	0	-0.017	-0.002	35.061	-0.351	-0.351	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.005	0.005	37.017	-0.182	-0.182	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.858	-0.922	38.768	-7.516	-7.516	0.000	0.000	0.000	0.000
289	A	293	ASP	-1	-0.841	-0.918	35.713	-8.589	-8.589	0.000	0.000	0.000	0.000
290	A	294	LEU	0	-0.068	-0.036	32.323	-0.205	-0.205	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.792	-0.891	35.822	-8.053	-8.053	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.857	0.917	38.138	8.040	8.040	0.000	0.000	0.000	0.000
293	A	297	LEU	0	0.002	0.018	30.605	-0.056	-0.056	0.000	0.000	0.000	0.000
294	A	298	ASN	0	-0.004	-0.005	35.123	-0.293	-0.293	0.000	0.000	0.000	0.000
295	A	299	ASN	0	-0.048	-0.012	36.167	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	300	ALA	0	0.047	0.025	35.017	0.026	0.026	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.005	-0.032	30.394	-0.051	-0.051	0.000	0.000	0.000	0.000
298	A	302	SER	0	-0.068	-0.048	34.295	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	303	ALA	0	-0.038	-0.012	37.332	0.209	0.209	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.061	-0.002	30.740	0.014	0.014	0.000	0.000	0.000	0.000
301	A	305	SER	0	-0.013	-0.011	36.123	-0.097	-0.097	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.037	-0.012	36.613	-0.159	-0.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)