FMO DATABASE

FMODB ID: 9GVG2

Calculation Name: 3OKZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OKZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E703

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4276750.920134
FMO2-HF: Nuclear repulsion	4160514.774215
FMO2-HF: Total energy	-116236.145919
FMO2-MP2: Total energy	-116576.174703

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:48:LYS)

Summations of interaction energy for fragment #1(A:48: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.
65.841	71.449	2.985	-3.457	-5.133	-0.029

Interaction energy analysis for fragmet #1(A:48:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.986 / q_NPA : 0.988

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	50	LYS	1	0.919	0.986	3.794	38.914	40.913	-0.033	-0.872	-1.094	0.000
4	A	51	SER	0	-0.094	-0.070	6.052	3.215	3.215	0.000	0.000	0.000	0.000
5	A	52	HIS	1	0.956	0.962	8.134	21.345	21.345	0.000	0.000	0.000	0.000
6	A	53	ALA	0	0.021	0.023	10.772	1.076	1.076	0.000	0.000	0.000	0.000
7	A	54	ILE	0	0.033	0.018	10.126	1.280	1.280	0.000	0.000	0.000	0.000
8	A	55	GLU	-1	-0.892	-0.945	9.498	-22.823	-22.823	0.000	0.000	0.000	0.000
9	A	56	GLU	-1	-0.953	-0.983	13.272	-16.012	-16.012	0.000	0.000	0.000	0.000
10	A	57	THR	0	-0.058	-0.019	15.804	0.843	0.843	0.000	0.000	0.000	0.000
11	A	58	LYS	1	0.912	0.971	15.878	14.721	14.721	0.000	0.000	0.000	0.000
12	A	59	PRO	0	-0.056	-0.055	16.073	-0.742	-0.742	0.000	0.000	0.000	0.000
13	A	60	PHE	0	-0.002	0.000	12.744	-0.675	-0.675	0.000	0.000	0.000	0.000
14	A	61	SER	0	-0.019	-0.015	13.676	0.630	0.630	0.000	0.000	0.000	0.000
15	A	62	ILE	0	0.030	0.014	10.263	-1.875	-1.875	0.000	0.000	0.000	0.000
16	A	63	LEU	0	0.008	0.018	10.967	1.612	1.612	0.000	0.000	0.000	0.000
17	A	64	LEU	0	-0.012	-0.002	11.508	-2.400	-2.400	0.000	0.000	0.000	0.000
18	A	65	MET	0	-0.019	-0.019	11.987	0.636	0.636	0.000	0.000	0.000	0.000
19	A	66	GLY	0	0.025	0.027	13.467	-0.887	-0.887	0.000	0.000	0.000	0.000
20	A	67	VAL	0	-0.065	-0.052	11.856	0.429	0.429	0.000	0.000	0.000	0.000
21	A	68	ASP	-1	-0.844	-0.926	15.086	-15.155	-15.155	0.000	0.000	0.000	0.000
22	A	69	THR	0	-0.090	-0.083	13.357	-0.318	-0.318	0.000	0.000	0.000	0.000
23	A	70	GLY	0	0.013	0.029	16.566	0.052	0.052	0.000	0.000	0.000	0.000
24	A	71	SER	0	0.033	0.023	20.172	-0.134	-0.134	0.000	0.000	0.000	0.000
25	A	72	GLU	-1	-0.921	-0.968	20.883	-13.274	-13.274	0.000	0.000	0.000	0.000
26	A	73	HIS	0	-0.049	0.013	15.357	-1.067	-1.067	0.000	0.000	0.000	0.000
27	A	74	ARG	1	0.959	0.971	16.393	13.373	13.373	0.000	0.000	0.000	0.000
28	A	75	LYS	1	0.931	0.969	15.913	15.899	15.899	0.000	0.000	0.000	0.000
29	A	76	SER	0	0.033	0.021	13.157	-0.746	-0.746	0.000	0.000	0.000	0.000
30	A	77	LYS	1	0.966	0.983	10.372	27.667	27.667	0.000	0.000	0.000	0.000
31	A	78	TRP	0	-0.064	-0.040	7.977	0.235	0.235	0.000	0.000	0.000	0.000
32	A	79	SER	0	0.037	0.020	10.852	-1.079	-1.079	0.000	0.000	0.000	0.000
33	A	80	GLY	0	0.057	0.019	13.572	0.728	0.728	0.000	0.000	0.000	0.000
34	A	81	ASN	0	0.028	0.013	16.441	0.134	0.134	0.000	0.000	0.000	0.000
35	A	82	SER	0	0.002	-0.014	16.258	-0.506	-0.506	0.000	0.000	0.000	0.000
36	A	83	ASP	-1	-0.844	-0.923	17.167	-13.748	-13.748	0.000	0.000	0.000	0.000
37	A	84	SER	0	-0.054	-0.044	17.838	0.700	0.700	0.000	0.000	0.000	0.000
38	A	85	MET	0	0.032	0.018	16.115	-1.726	-1.726	0.000	0.000	0.000	0.000
39	A	86	ILE	0	-0.017	-0.003	16.842	1.222	1.222	0.000	0.000	0.000	0.000
40	A	87	LEU	0	0.000	0.014	14.929	-1.318	-1.318	0.000	0.000	0.000	0.000
41	A	88	VAL	0	-0.018	-0.020	15.743	1.264	1.264	0.000	0.000	0.000	0.000
42	A	89	THR	0	0.023	0.063	16.141	-0.803	-0.803	0.000	0.000	0.000	0.000
43	A	90	ILE	0	0.052	0.029	15.679	0.556	0.556	0.000	0.000	0.000	0.000
44	A	91	ASN	0	0.021	0.006	18.377	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	92	PRO	0	0.060	0.030	18.849	0.532	0.532	0.000	0.000	0.000	0.000
46	A	93	LYS	1	0.886	0.954	21.576	12.335	12.335	0.000	0.000	0.000	0.000
47	A	94	THR	0	-0.071	-0.056	24.362	0.255	0.255	0.000	0.000	0.000	0.000
48	A	95	ASN	0	0.004	0.026	24.719	0.076	0.076	0.000	0.000	0.000	0.000
49	A	96	LYS	1	0.897	0.948	23.994	11.549	11.549	0.000	0.000	0.000	0.000
50	A	97	THR	0	0.054	0.025	20.569	-0.802	-0.802	0.000	0.000	0.000	0.000
51	A	98	THR	0	-0.131	-0.092	21.583	0.682	0.682	0.000	0.000	0.000	0.000
52	A	99	MET	0	0.033	0.008	19.320	-0.557	-0.557	0.000	0.000	0.000	0.000
53	A	100	THR	0	-0.004	-0.007	20.678	1.014	1.014	0.000	0.000	0.000	0.000
54	A	101	SER	0	-0.004	0.017	20.545	-0.599	-0.599	0.000	0.000	0.000	0.000
55	A	102	LEU	0	-0.025	-0.028	17.842	0.564	0.564	0.000	0.000	0.000	0.000
56	A	103	GLU	-1	-0.774	-0.882	21.973	-12.380	-12.380	0.000	0.000	0.000	0.000
57	A	104	ARG	1	0.929	0.997	21.617	13.529	13.529	0.000	0.000	0.000	0.000
58	A	105	ASP	-1	-0.877	-0.961	23.264	-11.815	-11.815	0.000	0.000	0.000	0.000
59	A	106	VAL	0	-0.073	-0.039	23.857	0.412	0.412	0.000	0.000	0.000	0.000
60	A	107	LEU	0	0.019	0.018	24.716	-0.514	-0.514	0.000	0.000	0.000	0.000
61	A	108	ILE	0	-0.033	-0.015	19.837	0.004	0.004	0.000	0.000	0.000	0.000
62	A	109	LYS	1	0.935	0.975	22.303	12.398	12.398	0.000	0.000	0.000	0.000
63	A	110	LEU	0	-0.035	-0.012	18.800	-0.597	-0.597	0.000	0.000	0.000	0.000
64	A	111	SER	0	-0.026	-0.057	15.865	0.749	0.749	0.000	0.000	0.000	0.000
65	A	112	GLY	0	0.016	-0.013	13.829	-0.886	-0.886	0.000	0.000	0.000	0.000
66	A	113	PRO	0	0.009	0.017	12.254	1.057	1.057	0.000	0.000	0.000	0.000
67	A	114	LYS	1	1.028	0.985	14.344	14.494	14.494	0.000	0.000	0.000	0.000
68	A	115	ASN	0	-0.087	-0.041	15.305	1.382	1.382	0.000	0.000	0.000	0.000
69	A	116	ASN	0	0.007	0.005	14.649	0.687	0.687	0.000	0.000	0.000	0.000
70	A	117	GLY	0	0.016	0.003	17.733	0.505	0.505	0.000	0.000	0.000	0.000
71	A	118	GLN	0	0.052	0.018	19.645	0.709	0.709	0.000	0.000	0.000	0.000
72	A	119	THR	0	-0.034	-0.013	17.667	-0.351	-0.351	0.000	0.000	0.000	0.000
73	A	120	GLY	0	-0.049	-0.027	19.600	0.659	0.659	0.000	0.000	0.000	0.000
74	A	121	VAL	0	-0.007	0.005	22.064	0.770	0.770	0.000	0.000	0.000	0.000
75	A	122	GLU	-1	-0.962	-0.982	23.356	-11.129	-11.129	0.000	0.000	0.000	0.000
76	A	123	ALA	0	0.024	0.013	23.214	0.218	0.218	0.000	0.000	0.000	0.000
77	A	124	LYS	1	0.934	0.988	24.410	11.264	11.264	0.000	0.000	0.000	0.000
78	A	125	LEU	0	-0.003	-0.004	18.321	-0.609	-0.609	0.000	0.000	0.000	0.000
79	A	126	ASN	0	-0.019	-0.025	19.287	-1.240	-1.240	0.000	0.000	0.000	0.000
80	A	127	ALA	0	-0.016	-0.013	19.057	-0.704	-0.704	0.000	0.000	0.000	0.000
81	A	128	ALA	0	0.029	0.041	15.651	-0.397	-0.397	0.000	0.000	0.000	0.000
82	A	129	TYR	0	-0.019	-0.026	10.422	-0.334	-0.334	0.000	0.000	0.000	0.000
83	A	130	ALA	0	0.045	0.032	14.619	-0.728	-0.728	0.000	0.000	0.000	0.000
84	A	131	SER	0	-0.039	-0.011	17.258	0.303	0.303	0.000	0.000	0.000	0.000
85	A	132	GLY	0	0.039	-0.002	13.893	0.221	0.221	0.000	0.000	0.000	0.000
86	A	133	GLY	0	-0.059	-0.021	11.206	-2.093	-2.093	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.018	-0.022	7.297	0.385	0.385	0.000	0.000	0.000	0.000
88	A	135	GLU	-1	-0.918	-0.951	7.553	-30.406	-30.406	0.000	0.000	0.000	0.000
89	A	136	MET	0	0.049	0.057	8.940	1.214	1.214	0.000	0.000	0.000	0.000
90	A	137	ALA	0	0.002	0.021	11.995	1.651	1.651	0.000	0.000	0.000	0.000
91	A	138	LEU	0	-0.006	-0.006	6.989	1.232	1.232	0.000	0.000	0.000	0.000
92	A	139	MET	0	-0.039	-0.012	10.146	1.326	1.326	0.000	0.000	0.000	0.000
93	A	140	THR	0	0.044	-0.010	12.186	1.622	1.622	0.000	0.000	0.000	0.000
94	A	141	VAL	0	-0.009	-0.009	13.783	1.254	1.254	0.000	0.000	0.000	0.000
95	A	142	GLN	0	-0.066	-0.040	10.014	-0.629	-0.629	0.000	0.000	0.000	0.000
96	A	143	ASP	-1	-0.830	-0.873	14.559	-15.886	-15.886	0.000	0.000	0.000	0.000
97	A	144	LEU	0	-0.031	0.004	17.459	1.005	1.005	0.000	0.000	0.000	0.000
98	A	145	LEU	0	-0.037	-0.033	17.360	0.997	0.997	0.000	0.000	0.000	0.000
99	A	146	ASP	-1	-0.858	-0.888	18.642	-12.910	-12.910	0.000	0.000	0.000	0.000
100	A	147	ILE	0	-0.062	-0.051	15.677	0.536	0.536	0.000	0.000	0.000	0.000
101	A	148	ASN	0	-0.009	0.002	11.890	-0.409	-0.409	0.000	0.000	0.000	0.000
102	A	149	VAL	0	-0.002	-0.016	10.623	0.946	0.946	0.000	0.000	0.000	0.000
103	A	150	ASP	-1	-0.866	-0.911	9.356	-23.223	-23.223	0.000	0.000	0.000	0.000
104	A	151	TYR	0	-0.014	-0.015	6.504	-3.231	-3.231	0.000	0.000	0.000	0.000
105	A	152	PHE	0	-0.010	-0.024	5.908	1.631	1.631	0.000	0.000	0.000	0.000
106	A	153	MET	0	-0.037	-0.016	7.555	-3.684	-3.684	0.000	0.000	0.000	0.000
107	A	154	GLN	0	0.036	0.032	6.232	6.690	6.690	0.000	0.000	0.000	0.000
108	A	155	ILE	0	-0.001	-0.010	9.961	-1.701	-1.701	0.000	0.000	0.000	0.000
109	A	156	ASN	0	0.001	0.003	12.710	1.558	1.558	0.000	0.000	0.000	0.000
110	A	157	MET	0	0.060	0.025	14.957	0.551	0.551	0.000	0.000	0.000	0.000
111	A	158	GLN	0	0.017	0.032	17.616	0.701	0.701	0.000	0.000	0.000	0.000
112	A	159	GLY	0	0.023	-0.002	15.762	0.372	0.372	0.000	0.000	0.000	0.000
113	A	160	LEU	0	-0.034	-0.001	16.787	0.384	0.384	0.000	0.000	0.000	0.000
114	A	161	VAL	0	0.037	0.021	19.099	0.578	0.578	0.000	0.000	0.000	0.000
115	A	162	ASP	-1	-0.840	-0.943	19.091	-14.602	-14.602	0.000	0.000	0.000	0.000
116	A	163	LEU	0	-0.064	-0.027	17.008	0.480	0.480	0.000	0.000	0.000	0.000
117	A	164	VAL	0	-0.016	-0.017	20.237	0.570	0.570	0.000	0.000	0.000	0.000
118	A	165	ASN	0	0.072	0.022	23.645	0.884	0.884	0.000	0.000	0.000	0.000
119	A	166	ALA	0	-0.019	0.005	21.884	0.463	0.463	0.000	0.000	0.000	0.000
120	A	167	VAL	0	-0.084	-0.022	23.067	0.295	0.295	0.000	0.000	0.000	0.000
121	A	168	GLY	0	0.013	0.004	25.631	0.488	0.488	0.000	0.000	0.000	0.000
122	A	169	GLY	0	0.052	0.028	27.300	0.471	0.471	0.000	0.000	0.000	0.000
123	A	170	ILE	0	-0.053	-0.038	26.382	0.053	0.053	0.000	0.000	0.000	0.000
124	A	171	THR	0	-0.005	0.010	29.546	0.117	0.117	0.000	0.000	0.000	0.000
125	A	172	VAL	0	-0.050	0.000	29.982	-0.166	-0.166	0.000	0.000	0.000	0.000
126	A	173	THR	0	0.020	-0.021	33.090	0.144	0.144	0.000	0.000	0.000	0.000
127	A	174	ASN	0	-0.001	0.019	35.651	-0.285	-0.285	0.000	0.000	0.000	0.000
128	A	175	LYS	1	0.867	0.927	35.754	9.036	9.036	0.000	0.000	0.000	0.000
129	A	176	PHE	0	-0.040	-0.007	35.090	0.107	0.107	0.000	0.000	0.000	0.000
130	A	177	ASP	-1	-0.839	-0.913	40.337	-7.076	-7.076	0.000	0.000	0.000	0.000
131	A	178	PHE	0	-0.010	-0.003	37.678	0.123	0.123	0.000	0.000	0.000	0.000
132	A	179	PRO	0	0.031	0.002	38.298	-0.148	-0.148	0.000	0.000	0.000	0.000
133	A	180	ILE	0	-0.046	-0.004	32.167	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	181	SER	0	0.000	-0.035	33.050	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	182	ILE	0	0.028	0.008	27.943	0.033	0.033	0.000	0.000	0.000	0.000
136	A	183	ALA	0	0.035	0.033	32.016	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	184	ALA	0	-0.017	-0.004	34.049	0.045	0.045	0.000	0.000	0.000	0.000
138	A	185	ASN	0	-0.044	-0.040	31.688	0.131	0.131	0.000	0.000	0.000	0.000
139	A	186	GLU	-1	-0.885	-0.938	27.061	-11.969	-11.969	0.000	0.000	0.000	0.000
140	A	187	PRO	0	-0.020	0.015	31.049	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	188	GLU	-1	-0.878	-0.958	28.624	-10.544	-10.544	0.000	0.000	0.000	0.000
142	A	189	TYR	0	-0.020	-0.015	23.817	-0.145	-0.145	0.000	0.000	0.000	0.000
143	A	190	LYS	1	0.918	0.951	30.005	9.540	9.540	0.000	0.000	0.000	0.000
144	A	191	ALA	0	-0.044	-0.001	30.678	0.260	0.260	0.000	0.000	0.000	0.000
145	A	192	VAL	0	0.073	0.021	32.768	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	193	VAL	0	-0.091	-0.049	32.078	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	194	GLU	-1	-0.859	-0.936	35.130	-7.832	-7.832	0.000	0.000	0.000	0.000
148	A	195	PRO	0	0.017	0.001	38.340	-0.200	-0.200	0.000	0.000	0.000	0.000
149	A	196	GLY	0	0.033	0.036	40.081	0.117	0.117	0.000	0.000	0.000	0.000
150	A	197	THR	0	-0.032	-0.010	36.856	-0.312	-0.312	0.000	0.000	0.000	0.000
151	A	198	HIS	0	0.012	0.005	35.815	0.117	0.117	0.000	0.000	0.000	0.000
152	A	199	LYS	1	0.850	0.939	31.824	9.523	9.523	0.000	0.000	0.000	0.000
153	A	200	ILE	0	-0.004	0.003	29.148	0.100	0.100	0.000	0.000	0.000	0.000
154	A	201	ASN	0	0.006	-0.024	28.791	-0.604	-0.604	0.000	0.000	0.000	0.000
155	A	202	GLY	0	0.001	-0.011	24.958	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	203	GLU	-1	-0.839	-0.927	25.562	-12.373	-12.373	0.000	0.000	0.000	0.000
157	A	204	GLN	0	-0.001	0.008	27.084	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	205	ALA	0	-0.021	-0.018	25.449	0.053	0.053	0.000	0.000	0.000	0.000
159	A	206	LEU	0	0.006	0.008	22.192	-0.169	-0.169	0.000	0.000	0.000	0.000
160	A	207	VAL	0	0.021	0.020	25.065	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	208	TYR	0	-0.047	-0.036	28.334	0.229	0.229	0.000	0.000	0.000	0.000
162	A	209	SER	0	-0.072	-0.040	24.295	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	210	ARG	1	0.942	0.954	21.838	13.132	13.132	0.000	0.000	0.000	0.000
164	A	211	MET	0	-0.008	0.037	26.650	0.075	0.075	0.000	0.000	0.000	0.000
165	A	212	ARG	1	0.938	0.958	28.585	10.507	10.507	0.000	0.000	0.000	0.000
166	A	213	TYR	0	0.025	-0.015	30.327	0.098	0.098	0.000	0.000	0.000	0.000
167	A	214	ASP	-1	-0.829	-0.881	34.685	-8.423	-8.423	0.000	0.000	0.000	0.000
168	A	215	ASP	-1	-0.820	-0.912	33.656	-9.231	-9.231	0.000	0.000	0.000	0.000
169	A	216	PRO	0	0.030	0.026	35.612	-0.156	-0.156	0.000	0.000	0.000	0.000
170	A	217	GLU	-1	-0.932	-0.961	34.105	-9.094	-9.094	0.000	0.000	0.000	0.000
171	A	218	GLY	0	0.027	0.007	32.936	-0.325	-0.325	0.000	0.000	0.000	0.000
172	A	219	ASP	-1	-0.881	-0.976	26.344	-12.390	-12.390	0.000	0.000	0.000	0.000
173	A	220	TYR	0	-0.033	-0.056	28.023	-0.619	-0.619	0.000	0.000	0.000	0.000
174	A	221	GLY	0	0.010	0.019	30.001	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	222	ARG	1	0.859	0.926	23.785	12.519	12.519	0.000	0.000	0.000	0.000
176	A	223	GLN	0	0.023	-0.002	24.193	-1.022	-1.022	0.000	0.000	0.000	0.000
177	A	224	LYS	1	0.884	0.951	25.984	10.149	10.149	0.000	0.000	0.000	0.000
178	A	225	ARG	1	0.842	0.887	27.704	10.135	10.135	0.000	0.000	0.000	0.000
179	A	226	GLN	0	0.047	0.030	22.301	-0.359	-0.359	0.000	0.000	0.000	0.000
180	A	227	ARG	1	0.814	0.907	23.327	11.693	11.693	0.000	0.000	0.000	0.000
181	A	228	GLU	-1	-0.826	-0.909	24.454	-10.585	-10.585	0.000	0.000	0.000	0.000
182	A	229	VAL	0	0.028	0.006	23.325	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	230	ILE	0	0.020	0.012	18.303	-0.221	-0.221	0.000	0.000	0.000	0.000
184	A	231	GLN	0	0.041	-0.001	22.057	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	232	LYS	1	0.796	0.889	24.484	10.412	10.412	0.000	0.000	0.000	0.000
186	A	233	VAL	0	0.068	0.031	20.782	0.316	0.316	0.000	0.000	0.000	0.000
187	A	234	LEU	0	0.030	0.021	19.234	-0.183	-0.183	0.000	0.000	0.000	0.000
188	A	235	LYS	1	0.943	0.980	22.829	11.109	11.109	0.000	0.000	0.000	0.000
189	A	236	LYS	1	0.793	0.892	25.600	11.232	11.232	0.000	0.000	0.000	0.000
190	A	237	ILE	0	0.039	0.023	19.744	0.186	0.186	0.000	0.000	0.000	0.000
191	A	238	LEU	0	-0.020	-0.016	21.648	0.184	0.184	0.000	0.000	0.000	0.000
192	A	239	ALA	0	0.015	0.008	24.943	0.276	0.276	0.000	0.000	0.000	0.000
193	A	240	LEU	0	-0.037	-0.012	24.678	0.278	0.278	0.000	0.000	0.000	0.000
194	A	241	ASN	0	-0.046	-0.019	26.058	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	242	SER	0	0.054	0.028	25.219	0.208	0.208	0.000	0.000	0.000	0.000
196	A	243	ILE	0	0.043	0.012	18.983	-0.467	-0.467	0.000	0.000	0.000	0.000
197	A	244	SER	0	-0.035	-0.017	21.601	-0.776	-0.776	0.000	0.000	0.000	0.000
198	A	245	SER	0	0.030	-0.004	22.735	-0.352	-0.352	0.000	0.000	0.000	0.000
199	A	246	TYR	0	0.020	0.025	19.375	-0.340	-0.340	0.000	0.000	0.000	0.000
200	A	247	LYS	1	0.941	0.976	17.887	14.704	14.704	0.000	0.000	0.000	0.000
201	A	248	LYS	1	0.966	0.981	18.170	11.869	11.869	0.000	0.000	0.000	0.000
202	A	249	ILE	0	0.049	0.026	18.415	-0.306	-0.306	0.000	0.000	0.000	0.000
203	A	250	LEU	0	-0.006	-0.018	14.009	-0.429	-0.429	0.000	0.000	0.000	0.000
204	A	251	SER	0	-0.057	-0.032	14.252	-1.343	-1.343	0.000	0.000	0.000	0.000
205	A	252	ALA	0	0.015	0.002	16.165	-0.150	-0.150	0.000	0.000	0.000	0.000
206	A	253	VAL	0	0.044	0.040	13.589	0.091	0.091	0.000	0.000	0.000	0.000
207	A	254	SER	0	-0.007	0.025	12.248	-2.065	-2.065	0.000	0.000	0.000	0.000
208	A	255	ASN	0	-0.015	-0.011	11.189	-1.763	-1.763	0.000	0.000	0.000	0.000
209	A	256	ASN	0	-0.020	-0.003	12.509	-0.713	-0.713	0.000	0.000	0.000	0.000
210	A	257	MET	0	0.048	0.030	8.882	1.401	1.401	0.000	0.000	0.000	0.000
211	A	258	GLN	0	-0.007	-0.001	2.456	4.418	5.326	0.867	-0.613	-1.161	-0.007
212	A	259	THR	0	0.041	0.026	5.598	0.758	0.758	0.000	0.000	0.000	0.000
213	A	260	ASN	0	0.007	-0.005	2.396	-25.268	-23.763	2.125	-1.465	-2.164	-0.018
214	A	261	ILE	0	-0.069	-0.049	3.246	-1.875	-0.957	0.027	-0.501	-0.444	-0.004
215	A	262	GLU	-1	-0.841	-0.920	4.963	-44.349	-44.071	-0.001	-0.006	-0.270	0.000
216	A	263	ILE	0	-0.058	-0.026	5.977	1.309	1.309	0.000	0.000	0.000	0.000
217	A	264	SER	0	0.059	0.043	8.864	1.768	1.768	0.000	0.000	0.000	0.000
218	A	265	SER	0	-0.023	0.008	10.686	1.466	1.466	0.000	0.000	0.000	0.000
219	A	266	LYS	1	0.916	0.938	13.456	15.111	15.111	0.000	0.000	0.000	0.000
220	A	267	THR	0	0.075	0.027	10.562	0.066	0.066	0.000	0.000	0.000	0.000
221	A	268	ILE	0	0.001	-0.016	13.556	0.030	0.030	0.000	0.000	0.000	0.000
222	A	269	PRO	0	-0.018	0.007	16.601	0.439	0.439	0.000	0.000	0.000	0.000
223	A	270	ASN	0	0.064	0.023	14.043	0.164	0.164	0.000	0.000	0.000	0.000
224	A	271	LEU	0	0.040	0.018	11.798	0.235	0.235	0.000	0.000	0.000	0.000
225	A	272	LEU	0	-0.060	-0.032	15.674	0.424	0.424	0.000	0.000	0.000	0.000
226	A	273	ALA	0	0.037	0.039	18.383	0.647	0.647	0.000	0.000	0.000	0.000
227	A	274	TYR	0	-0.049	-0.029	15.346	0.244	0.244	0.000	0.000	0.000	0.000
228	A	275	LYS	1	0.908	0.951	19.521	12.196	12.196	0.000	0.000	0.000	0.000
229	A	276	ASP	-1	-0.834	-0.913	21.629	-11.818	-11.818	0.000	0.000	0.000	0.000
230	A	277	SER	0	0.002	-0.005	21.088	0.225	0.225	0.000	0.000	0.000	0.000
231	A	278	LEU	0	-0.103	-0.043	18.873	0.027	0.027	0.000	0.000	0.000	0.000
232	A	279	GLU	-1	-0.922	-0.959	22.896	-11.317	-11.317	0.000	0.000	0.000	0.000
233	A	280	HIS	0	-0.055	-0.018	25.904	0.595	0.595	0.000	0.000	0.000	0.000
234	A	281	ILE	0	-0.008	-0.006	23.010	-0.387	-0.387	0.000	0.000	0.000	0.000
235	A	282	LYS	1	0.886	0.953	25.724	10.620	10.620	0.000	0.000	0.000	0.000
236	A	283	SER	0	-0.007	-0.016	25.309	-0.501	-0.501	0.000	0.000	0.000	0.000
237	A	284	TYR	0	-0.102	-0.063	25.159	0.667	0.667	0.000	0.000	0.000	0.000
238	A	285	GLN	0	-0.017	0.001	25.114	-0.489	-0.489	0.000	0.000	0.000	0.000
239	A	286	LEU	0	-0.031	0.000	22.753	0.429	0.429	0.000	0.000	0.000	0.000
240	A	287	LYS	1	0.970	0.978	26.108	9.498	9.498	0.000	0.000	0.000	0.000
241	A	288	GLY	0	0.010	-0.010	28.837	0.081	0.081	0.000	0.000	0.000	0.000
242	A	289	GLU	-1	-0.906	-0.937	30.742	-8.817	-8.817	0.000	0.000	0.000	0.000
243	A	290	ASP	-1	-0.876	-0.910	33.173	-9.659	-9.659	0.000	0.000	0.000	0.000
244	A	291	ALA	0	-0.015	-0.012	34.152	0.263	0.263	0.000	0.000	0.000	0.000
245	A	292	THR	0	-0.019	-0.003	34.702	-0.257	-0.257	0.000	0.000	0.000	0.000
246	A	293	LEU	0	-0.011	-0.002	32.033	0.156	0.156	0.000	0.000	0.000	0.000
247	A	294	SER	0	0.006	-0.002	36.092	0.157	0.157	0.000	0.000	0.000	0.000
248	A	295	ASP	-1	-0.871	-0.911	32.748	-9.555	-9.555	0.000	0.000	0.000	0.000
249	A	296	GLY	0	0.011	-0.001	35.978	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	297	GLY	0	-0.046	-0.025	32.723	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	298	SER	0	0.006	-0.007	32.468	0.102	0.102	0.000	0.000	0.000	0.000
252	A	299	TYR	0	-0.084	-0.058	28.147	-0.666	-0.666	0.000	0.000	0.000	0.000
253	A	300	GLN	0	0.025	0.042	28.329	0.241	0.241	0.000	0.000	0.000	0.000
254	A	301	ILE	0	0.024	0.018	28.832	-0.418	-0.418	0.000	0.000	0.000	0.000
255	A	302	LEU	0	-0.005	0.006	25.180	0.233	0.233	0.000	0.000	0.000	0.000
256	A	303	THR	0	0.093	0.053	29.651	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	304	LYS	1	0.845	0.926	30.253	8.778	8.778	0.000	0.000	0.000	0.000
258	A	305	LYS	1	0.943	0.959	30.453	8.122	8.122	0.000	0.000	0.000	0.000
259	A	306	HIS	0	0.006	0.009	29.329	-0.272	-0.272	0.000	0.000	0.000	0.000
260	A	307	LEU	0	0.071	0.035	23.327	-0.199	-0.199	0.000	0.000	0.000	0.000
261	A	308	LEU	0	0.026	0.027	25.805	-0.391	-0.391	0.000	0.000	0.000	0.000
262	A	309	ALA	0	-0.004	-0.009	26.694	-0.287	-0.287	0.000	0.000	0.000	0.000
263	A	310	VAL	0	-0.015	-0.011	23.801	-0.140	-0.140	0.000	0.000	0.000	0.000
264	A	311	GLN	0	0.038	0.032	22.357	-0.120	-0.120	0.000	0.000	0.000	0.000
265	A	312	ASN	0	0.028	-0.007	23.095	-0.758	-0.758	0.000	0.000	0.000	0.000
266	A	313	ARG	1	0.891	0.973	24.924	11.742	11.742	0.000	0.000	0.000	0.000
267	A	314	ILE	0	0.060	0.020	19.233	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	315	LYS	1	0.798	0.885	20.993	12.711	12.711	0.000	0.000	0.000	0.000
269	A	316	LYS	1	0.871	0.906	22.131	10.281	10.281	0.000	0.000	0.000	0.000
270	A	317	GLU	-1	-0.880	-0.936	21.568	-11.959	-11.959	0.000	0.000	0.000	0.000
271	A	318	LEU	0	-0.034	-0.008	16.929	-0.109	-0.109	0.000	0.000	0.000	0.000
272	A	319	ASP	-1	-0.880	-0.934	19.787	-12.533	-12.533	0.000	0.000	0.000	0.000
273	A	320	LYS	1	0.934	0.977	15.840	16.382	16.382	0.000	0.000	0.000	0.000
274	A	321	LYS	1	0.943	0.960	22.104	11.132	11.132	0.000	0.000	0.000	0.000
275	A	322	ARG	1	0.918	0.990	23.928	10.836	10.836	0.000	0.000	0.000	0.000
276	A	323	SER	0	0.020	0.007	24.793	0.191	0.191	0.000	0.000	0.000	0.000
277	A	324	LYS	1	0.938	0.967	27.316	9.758	9.758	0.000	0.000	0.000	0.000
278	A	325	THR	0	0.055	0.028	28.814	0.226	0.226	0.000	0.000	0.000	0.000
279	A	326	LEU	0	-0.029	-0.018	25.404	-0.269	-0.269	0.000	0.000	0.000	0.000
280	A	327	LYS	1	0.967	0.996	20.823	13.352	13.352	0.000	0.000	0.000	0.000
281	A	328	THR	0	-0.005	-0.026	22.055	-0.311	-0.311	0.000	0.000	0.000	0.000
282	A	329	SER	0	0.022	0.022	19.287	0.482	0.482	0.000	0.000	0.000	0.000
283	A	330	ALA	0	0.023	-0.010	22.313	0.020	0.020	0.000	0.000	0.000	0.000
284	A	331	ILE	0	-0.003	0.019	24.458	0.235	0.235	0.000	0.000	0.000	0.000
285	A	332	LEU	0	-0.046	-0.031	27.720	0.056	0.056	0.000	0.000	0.000	0.000
286	A	333	TYR	0	0.028	-0.015	30.326	0.227	0.227	0.000	0.000	0.000	0.000
287	A	334	GLU	-1	-0.814	-0.933	33.573	-8.867	-8.867	0.000	0.000	0.000	0.000
288	A	335	ASP	-1	-0.830	-0.924	31.608	-9.218	-9.218	0.000	0.000	0.000	0.000
289	A	336	TYR	0	-0.023	-0.003	32.867	0.095	0.095	0.000	0.000	0.000	0.000
290	A	337	TYR	0	-0.035	-0.019	34.811	0.185	0.185	0.000	0.000	0.000	0.000
291	A	338	GLY	0	-0.007	0.013	37.598	0.225	0.225	0.000	0.000	0.000	0.000
292	A	339	LEU	0	-0.059	-0.035	38.192	0.223	0.223	0.000	0.000	0.000	0.000
293	A	340	GLU	-1	-0.898	-0.971	36.213	-8.082	-8.082	0.000	0.000	0.000	0.000
294	A	341	HIS	0	-0.050	-0.003	39.591	0.080	0.080	0.000	0.000	0.000	0.000
295	A	342	HIS	0	-0.036	-0.008	36.664	0.100	0.100	0.000	0.000	0.000	0.000
296	A	343	HIS	0	0.030	0.006	39.134	0.157	0.157	0.000	0.000	0.000	0.000
297	A	344	HIS	1	0.936	0.981	37.841	7.612	7.612	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:LYS)