FMO DATABASE

FMODB ID: M99RZ

Calculation Name: 4FB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q2KAI6

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	369
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6031042.768452
FMO2-HF: Nuclear repulsion	5887207.174647
FMO2-HF: Total energy	-143835.593805
FMO2-MP2: Total energy	-144254.147266

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.
-183.29	-184.064	20.579	-9.722	-10.08	-0.115

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 : 0.882 / q_NPA : 0.924

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	LEU	0	-0.002	0.005	2.240	-20.400	-18.559	3.311	-2.095	-3.056	-0.022
4	A	5	GLY	0	0.015	0.015	3.536	9.149	9.554	0.002	-0.084	-0.324	0.000
5	A	6	ILE	0	-0.040	-0.020	4.518	2.707	2.765	-0.001	-0.004	-0.052	0.000
6	A	7	GLY	0	0.081	0.030	8.086	1.231	1.231	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.096	-0.041	10.460	0.787	0.787	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.033	0.010	14.057	0.594	0.594	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.018	0.028	17.170	0.400	0.400	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.034	-0.025	19.459	-0.414	-0.414	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.047	0.020	21.791	0.471	0.471	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.004	0.006	23.563	-0.659	-0.659	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.027	0.010	21.670	-0.487	-0.487	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.063	0.038	19.485	-0.773	-0.773	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.970	0.982	19.065	11.848	11.848	0.000	0.000	0.000	0.000
16	A	17	CYS	0	-0.027	-0.005	20.522	-0.450	-0.450	0.000	0.000	0.000	0.000
17	A	18	HIS	1	0.852	0.909	15.584	18.484	18.484	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.017	0.018	15.834	-0.916	-0.916	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.017	-0.018	16.394	-0.535	-0.535	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.014	0.003	16.667	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.048	-0.004	9.794	-0.829	-0.829	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.043	-0.022	12.955	-1.731	-1.731	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.005	0.000	15.085	0.566	0.566	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.028	0.018	12.369	0.602	0.602	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.836	0.939	9.760	22.656	22.656	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.022	-0.007	13.917	0.328	0.328	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.006	0.024	17.107	0.721	0.721	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.012	-0.005	15.141	0.725	0.725	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.032	0.005	14.953	0.714	0.714	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.859	-0.934	12.681	-18.181	-18.181	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.011	-0.007	7.735	-1.000	-1.000	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.885	-0.942	3.941	-26.428	-26.036	0.002	-0.047	-0.347	0.000
33	A	34	ARG	1	0.858	0.931	7.410	21.799	21.799	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.008	0.015	7.131	-3.216	-3.216	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.868	0.936	4.973	47.630	47.630	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.010	0.003	7.545	-3.596	-3.596	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.021	0.021	5.779	1.663	1.663	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.004	-0.004	9.201	4.332	4.332	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.013	-0.007	11.606	-0.279	-0.279	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.032	0.013	14.961	0.693	0.693	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.827	-0.942	17.952	-14.197	-14.197	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.027	0.002	21.662	0.426	0.426	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.066	-0.037	24.435	0.562	0.562	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.104	0.047	25.561	0.314	0.314	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.039	0.043	23.754	-0.481	-0.481	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.003	-0.006	23.074	0.114	0.114	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.022	-0.024	19.561	-0.188	-0.188	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.866	-0.959	20.183	-15.372	-15.372	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.040	-0.004	21.433	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.945	0.959	20.993	12.848	12.848	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.010	0.019	17.533	-0.395	-0.395	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.019	0.024	17.931	-0.677	-0.677	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-1.021	-1.011	20.075	-13.001	-13.001	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.076	-0.064	17.463	0.234	0.234	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.010	0.024	16.525	-0.668	-0.668	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.052	-0.038	11.677	-1.562	-1.562	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.917	-0.955	9.944	-29.543	-29.543	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.847	0.918	9.139	32.367	32.367	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.019	0.011	14.214	-0.437	-0.437	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.027	-0.006	15.836	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.010	-0.008	18.664	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.861	-0.926	19.449	-15.858	-15.858	0.000	0.000	0.000	0.000
63	A	64	TRP	0	0.053	0.006	17.068	-1.041	-1.041	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.932	0.966	15.882	13.089	13.089	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.018	0.023	15.842	-0.816	-0.816	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.029	0.009	11.312	-1.685	-1.685	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.052	-0.041	11.126	-2.541	-2.541	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.010	0.008	11.494	-1.248	-1.248	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.838	-0.896	8.406	-36.272	-36.272	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.003	-0.019	7.118	-2.572	-2.572	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.885	-0.944	4.284	-46.982	-46.863	-0.001	-0.005	-0.113	0.000
72	A	73	VAL	0	-0.070	-0.004	3.567	-13.234	-12.794	0.003	-0.231	-0.211	-0.002
73	A	74	ASP	-1	-0.800	-0.910	1.946	-138.044	-142.195	17.264	-7.207	-5.905	-0.091
74	A	75	VAL	0	-0.046	-0.031	4.546	7.816	7.938	-0.001	-0.049	-0.072	0.000
75	A	76	VAL	0	0.055	0.018	7.982	0.334	0.334	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.021	0.010	11.242	1.747	1.747	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.023	0.010	14.186	0.539	0.539	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.046	-0.048	17.301	0.711	0.711	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.013	-0.019	20.204	0.616	0.616	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.008	-0.008	22.535	0.072	0.072	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.073	0.020	25.138	-0.635	-0.635	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.012	0.003	26.018	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.036	0.015	23.018	0.066	0.066	0.000	0.000	0.000	0.000
84	A	85	HIS	1	0.858	0.952	21.409	13.390	13.390	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.100	0.034	20.933	-0.713	-0.713	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.930	-0.973	21.363	-13.636	-13.636	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.025	0.008	18.063	-0.697	-0.697	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.021	0.001	16.631	-1.253	-1.253	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.025	0.021	16.437	-1.019	-1.019	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.024	0.019	17.160	-0.683	-0.683	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.033	-0.022	12.805	-1.068	-1.068	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.045	-0.025	12.682	-1.539	-1.539	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.917	-0.961	13.717	-17.050	-17.050	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.083	-0.013	12.301	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.036	0.009	10.705	-2.678	-2.678	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.837	0.870	6.343	36.926	36.926	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.015	0.033	7.138	5.505	5.505	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.004	0.018	10.550	-0.604	-0.604	0.000	0.000	0.000	0.000
99	A	100	TRP	0	-0.080	-0.029	13.498	0.352	0.352	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.033	-0.024	15.367	-0.085	-0.085	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.780	-0.892	18.527	-14.634	-14.634	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.910	1.009	21.765	11.392	11.392	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.010	-0.027	24.857	0.009	0.009	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.054	-0.037	22.942	-0.538	-0.538	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.013	-0.037	24.856	-0.302	-0.302	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.039	0.032	27.593	0.126	0.126	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.038	0.031	30.729	0.436	0.436	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.028	-0.002	30.490	-0.312	-0.312	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.084	0.035	30.130	-0.325	-0.325	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.905	-0.958	27.469	-11.259	-11.259	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.007	0.005	25.898	-0.571	-0.571	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.924	-0.972	25.454	-10.692	-10.692	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.901	0.958	25.333	11.192	11.192	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.054	0.004	21.307	-0.417	-0.417	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.011	0.002	21.041	-0.865	-0.865	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.027	0.020	21.988	-0.473	-0.473	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.059	-0.034	18.108	-0.287	-0.287	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.029	0.024	17.568	-0.443	-0.443	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.974	-0.998	17.654	-13.745	-13.745	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.911	0.960	19.018	14.334	14.334	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.089	-0.048	14.940	-0.615	-0.615	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.044	0.029	12.867	0.317	0.317	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.769	0.919	6.825	36.041	36.041	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.051	0.030	11.650	1.966	1.966	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.011	0.000	13.476	-1.115	-1.115	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.035	-0.026	16.077	1.267	1.267	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.013	-0.008	17.887	-0.127	-0.127	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.008	0.009	20.695	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.024	-0.016	21.846	0.857	0.857	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.044	0.000	23.072	-0.210	-0.210	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.001	0.005	24.455	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.008	0.002	24.607	0.256	0.256	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.029	-0.008	21.265	0.168	0.168	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.017	-0.013	24.439	-0.190	-0.190	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.035	0.009	25.572	0.103	0.103	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.011	0.005	27.448	0.210	0.210	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.025	0.019	28.775	0.334	0.334	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.908	0.963	20.506	13.332	13.332	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.035	-0.020	28.043	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.026	0.016	30.941	0.269	0.269	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.920	0.963	26.879	11.026	11.026	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.904	0.966	29.489	9.446	9.446	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.003	-0.002	31.666	0.231	0.231	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.006	-0.003	34.798	0.240	0.240	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.014	-0.005	33.248	0.174	0.174	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.944	-0.973	33.499	-8.684	-8.684	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.034	-0.015	36.091	0.229	0.229	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.018	-0.003	37.776	0.223	0.223	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.021	0.016	39.962	0.164	0.164	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.060	-0.021	41.993	0.173	0.173	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.934	0.973	41.504	6.934	6.934	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.031	0.007	39.210	0.153	0.153	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.013	-0.003	42.356	0.017	0.017	0.000	0.000	0.000	0.000
154	A	155	HIS	0	-0.053	-0.025	44.816	0.073	0.073	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.013	0.012	38.962	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.886	0.952	42.333	6.838	6.838	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.029	0.000	36.749	-0.143	-0.143	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.872	-0.904	39.870	-7.325	-7.325	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.041	-0.015	32.668	-0.299	-0.299	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.872	-0.946	38.069	-7.742	-7.742	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.941	-0.975	34.404	-9.670	-9.670	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.783	-0.888	39.336	-7.660	-7.660	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.006	0.002	35.278	0.091	0.091	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.041	-0.019	38.350	0.019	0.019	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.012	-0.007	41.789	0.174	0.174	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.835	-0.882	44.578	-6.819	-6.819	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.023	-0.008	45.543	-0.162	-0.162	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.921	-0.968	47.819	-6.481	-6.481	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.074	-0.030	40.979	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.007	-0.008	42.261	0.038	0.038	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.012	-0.003	40.603	-0.206	-0.206	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.032	0.003	34.976	-0.274	-0.274	0.000	0.000	0.000	0.000
173	A	174	TRP	0	0.095	0.027	31.023	0.041	0.041	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.818	0.941	32.097	9.897	9.897	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.009	-0.007	36.689	0.182	0.182	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.890	-0.944	37.475	-8.349	-8.349	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.043	0.035	37.671	-0.209	-0.209	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.065	-0.034	36.817	-0.232	-0.232	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.033	-0.027	33.439	-0.312	-0.312	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.037	-0.025	33.108	-0.399	-0.399	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.048	-0.084	35.145	0.358	0.358	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.026	0.014	36.622	0.282	0.282	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.029	-0.019	36.230	-0.287	-0.287	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.004	-0.018	36.460	-0.207	-0.207	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.803	-0.899	32.900	-9.831	-9.831	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.917	-0.960	31.735	-10.497	-10.497	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.000	-0.017	31.949	-0.302	-0.302	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.042	0.013	33.817	-0.121	-0.121	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.050	0.029	29.546	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.046	0.035	27.167	-0.298	-0.298	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.050	0.045	31.070	-0.110	-0.110	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.003	0.002	32.572	0.063	0.063	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.040	-0.034	27.722	-0.232	-0.232	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.036	-0.040	29.602	-0.148	-0.148	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.008	-0.015	31.462	0.072	0.072	0.000	0.000	0.000	0.000
196	A	197	TRP	0	-0.027	0.013	24.318	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.000	-0.017	24.883	0.077	0.077	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.061	-0.037	29.019	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.071	-0.029	32.130	0.261	0.261	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.076	0.045	32.024	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.063	-0.037	28.915	0.303	0.303	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.008	0.009	33.995	0.244	0.244	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.911	-0.952	37.294	-8.272	-8.272	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.024	0.022	40.113	0.097	0.097	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.061	-0.042	40.040	-0.090	-0.090	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.022	-0.013	43.455	0.122	0.122	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.037	-0.012	42.747	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.899	-0.938	45.516	-6.432	-6.432	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.043	-0.035	40.432	-0.211	-0.211	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.022	-0.004	45.680	0.150	0.150	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.892	0.945	45.560	6.838	6.838	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.047	-0.004	45.799	0.157	0.157	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.031	-0.055	46.427	0.205	0.205	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.006	0.003	48.350	-0.114	-0.114	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.853	-0.931	48.364	-6.419	-6.419	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.872	0.927	43.750	7.387	7.387	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.017	0.008	46.800	0.014	0.014	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.017	0.002	44.272	-0.228	-0.228	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.040	-0.053	42.714	0.121	0.121	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.892	-0.911	43.001	-7.525	-7.525	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.021	0.002	46.530	0.156	0.156	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.006	-0.005	49.353	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.855	0.918	49.316	6.307	6.307	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.886	0.954	41.152	7.742	7.742	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.019	0.006	47.515	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.013	0.012	43.510	-0.180	-0.180	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.873	-0.936	41.987	-7.593	-7.593	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.021	-0.005	38.097	0.037	0.037	0.000	0.000	0.000	0.000
229	A	230	HIS	0	0.001	-0.022	41.443	0.263	0.263	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.840	-0.917	40.939	-8.172	-8.172	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.000	-0.011	41.945	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.006	0.013	41.028	0.091	0.091	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.006	0.003	42.815	-0.195	-0.195	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.031	0.009	40.937	0.074	0.074	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.008	0.008	43.989	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.013	-0.015	38.756	-0.167	-0.167	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.887	0.944	42.384	7.063	7.063	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.007	-0.009	36.870	-0.147	-0.147	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.787	-0.897	35.197	-8.682	-8.682	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.070	-0.030	38.275	0.054	0.054	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.015	-0.006	40.776	0.211	0.211	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.017	0.005	39.051	0.211	0.211	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.040	-0.004	42.753	-0.100	-0.100	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.044	0.003	40.933	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.018	-0.012	42.985	0.106	0.106	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.003	-0.002	37.035	-0.146	-0.146	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.009	0.004	41.355	0.229	0.229	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.019	0.013	38.363	-0.229	-0.229	0.000	0.000	0.000	0.000
249	A	250	ASN	0	0.019	-0.010	40.183	0.133	0.133	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.869	0.947	35.440	8.650	8.650	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.021	0.000	40.377	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.000	0.001	42.986	0.233	0.233	0.000	0.000	0.000	0.000
253	A	254	TRP	0	0.046	-0.002	43.978	-0.166	-0.166	0.000	0.000	0.000	0.000
254	A	255	GLY	0	-0.088	-0.041	44.653	0.123	0.123	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.898	0.972	41.258	7.323	7.323	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.859	0.924	38.233	7.678	7.678	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.055	0.027	35.453	-0.223	-0.223	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.799	0.898	35.729	7.523	7.523	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.024	-0.002	32.658	-0.084	-0.084	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.042	-0.009	36.922	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.008	0.001	35.359	0.019	0.019	0.000	0.000	0.000	0.000
262	A	263	GLN	0	0.016	0.000	39.197	0.245	0.245	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.015	0.012	36.936	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.007	-0.020	41.443	0.123	0.123	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.039	0.020	43.861	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.057	-0.028	44.687	0.085	0.085	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.969	0.969	44.680	6.842	6.842	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.037	0.020	44.981	0.024	0.024	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.038	-0.018	43.520	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.001	0.008	37.544	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.006	0.014	41.015	0.006	0.006	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.003	-0.051	32.949	-0.121	-0.121	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.795	-0.915	37.841	-7.988	-7.988	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.029	0.061	30.859	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.840	-0.938	34.894	-8.278	-8.278	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.823	0.918	37.470	7.841	7.841	0.000	0.000	0.000	0.000
277	A	278	MET	0	0.018	0.009	31.194	-0.155	-0.155	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.053	-0.018	31.534	-0.429	-0.429	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.873	-0.937	34.115	-7.749	-7.749	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.009	-0.013	35.015	-0.173	-0.173	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.919	-0.949	38.184	-7.046	-7.046	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.010	-0.006	39.384	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.045	-0.020	41.912	0.098	0.098	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.027	-0.002	43.142	-0.152	-0.152	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.003	0.022	46.112	0.104	0.104	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.986	-1.010	45.324	-6.588	-6.588	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.015	0.013	49.346	-0.054	-0.054	0.000	0.000	0.000	0.000
288	A	289	PRO	0	-0.008	-0.014	51.817	0.054	0.054	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.038	0.016	54.261	-0.069	-0.069	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.076	-0.053	56.083	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.910	-0.937	52.601	-5.542	-5.542	0.000	0.000	0.000	0.000
292	A	293	GLN	0	0.009	0.032	50.895	-0.153	-0.153	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.021	-0.017	49.494	0.082	0.082	0.000	0.000	0.000	0.000
294	A	295	PHE	0	-0.023	-0.010	44.194	-0.072	-0.072	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.931	0.965	42.772	7.077	7.077	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.976	1.000	41.580	7.056	7.056	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.042	-0.017	36.379	0.042	0.042	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.002	-0.007	36.895	-0.166	-0.166	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.003	0.002	31.261	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.004	-0.010	31.943	0.109	0.109	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.027	0.011	28.596	-0.236	-0.236	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.006	-0.003	28.016	-0.279	-0.279	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.011	0.017	29.128	-0.228	-0.228	0.000	0.000	0.000	0.000
304	A	305	ARG	1	0.941	1.001	21.394	11.598	11.598	0.000	0.000	0.000	0.000
305	A	306	PRO	0	0.015	-0.003	21.419	0.052	0.052	0.000	0.000	0.000	0.000
306	A	307	TYR	0	0.057	-0.013	23.464	-0.263	-0.263	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.885	-0.958	23.995	-11.984	-11.984	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.760	0.870	17.936	14.021	14.021	0.000	0.000	0.000	0.000
309	A	310	PHE	0	-0.013	-0.004	21.271	-0.387	-0.387	0.000	0.000	0.000	0.000
310	A	311	ILE	0	-0.001	-0.001	24.676	0.177	0.177	0.000	0.000	0.000	0.000
311	A	312	PRO	0	0.007	0.007	27.992	0.061	0.061	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.026	0.012	29.632	0.308	0.308	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.017	0.005	32.630	-0.222	-0.222	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.001	0.019	34.358	0.155	0.155	0.000	0.000	0.000	0.000
315	A	316	HIS	0	-0.095	-0.064	32.926	0.193	0.193	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.030	-0.004	32.524	0.010	0.010	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.002	0.008	25.736	-0.217	-0.217	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.015	0.008	28.010	0.438	0.438	0.000	0.000	0.000	0.000
319	A	320	PHE	0	0.023	-0.010	26.428	-0.342	-0.342	0.000	0.000	0.000	0.000
320	A	321	ASN	0	0.021	-0.010	23.428	-0.253	-0.253	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.775	-0.876	22.622	-13.157	-13.157	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.032	-0.018	22.608	-0.480	-0.480	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.846	0.921	19.283	14.622	14.622	0.000	0.000	0.000	0.000
324	A	325	ILE	0	0.004	0.015	17.878	-1.154	-1.154	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.010	0.007	17.546	-0.965	-0.965	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.808	-0.901	18.029	-16.167	-16.167	0.000	0.000	0.000	0.000
327	A	328	CYS	0	-0.022	0.006	13.109	-1.010	-1.010	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.874	0.923	11.962	18.767	18.767	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.818	-0.918	13.630	-16.904	-16.904	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.005	-0.013	11.926	-0.086	-0.086	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.024	-0.020	8.317	-1.320	-1.320	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.859	0.940	9.882	16.273	16.273	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.063	0.027	11.724	-0.122	-0.122	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.063	-0.020	6.775	-0.319	-0.319	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.029	-0.032	6.826	-1.433	-1.433	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.061	-0.077	9.575	1.311	1.311	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-1.006	-1.021	11.179	-18.823	-18.823	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.042	0.084	14.230	-0.188	-0.188	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.003	-0.005	15.700	0.036	0.036	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.083	-0.074	17.711	0.803	0.803	0.000	0.000	0.000	0.000
341	A	342	ILE	0	0.027	0.069	16.220	-0.060	-0.060	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.024	0.018	20.126	0.586	0.586	0.000	0.000	0.000	0.000
343	A	344	THR	0	0.040	0.034	19.387	-0.566	-0.566	0.000	0.000	0.000	0.000
344	A	345	PHE	0	0.078	0.008	18.755	0.690	0.690	0.000	0.000	0.000	0.000
345	A	346	LYS	1	1.026	1.021	22.227	12.577	12.577	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.841	-0.936	24.369	-11.666	-11.666	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.001	-0.008	24.870	0.489	0.489	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.047	0.037	25.981	0.485	0.485	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.840	0.924	27.732	9.981	9.981	0.000	0.000	0.000	0.000
350	A	351	ILE	0	0.027	-0.006	28.042	0.464	0.464	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.802	-0.917	27.296	-11.338	-11.338	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.881	0.960	31.276	9.423	9.423	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.033	-0.033	33.664	0.369	0.369	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.041	0.032	32.928	0.285	0.285	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.042	0.068	32.125	0.552	0.552	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.014	0.018	37.024	0.285	0.285	0.000	0.000	0.000	0.000
357	A	358	MET	0	-0.034	-0.006	37.213	0.241	0.241	0.000	0.000	0.000	0.000
358	A	359	ALA	0	0.105	0.045	39.711	0.199	0.199	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.089	-0.054	41.223	0.102	0.102	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.054	-0.022	42.988	0.224	0.224	0.000	0.000	0.000	0.000
361	A	362	PHE	0	-0.027	-0.005	44.639	0.172	0.172	0.000	0.000	0.000	0.000
362	A	363	HIS	0	-0.006	-0.020	43.743	0.297	0.297	0.000	0.000	0.000	0.000
363	A	364	GLU	-1	-0.812	-0.869	46.171	-6.921	-6.921	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.907	0.961	49.015	6.211	6.211	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.838	0.912	46.260	7.028	7.028	0.000	0.000	0.000	0.000
366	A	367	TRP	0	-0.004	-0.005	45.710	-0.166	-0.166	0.000	0.000	0.000	0.000
367	A	368	ILE	0	-0.023	-0.005	42.370	0.061	0.061	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.931	-0.960	43.399	-7.224	-7.224	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.062	-0.038	36.978	-0.213	-0.213	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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