FMO DATABASE

FMODB ID: M313Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4279596.690896
FMO2-HF: Nuclear repulsion	4163357.942556
FMO2-HF: Total energy	-116238.74834
FMO2-MP2: Total energy	-116578.492083

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.
35.232	44.073	4.026	-5.817	-7.051	-0.059

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 : 0.975 / q_NPA : 0.989

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	0.914	0.994	3.784	39.877	42.089	-0.031	-1.024	-1.157	-0.001
4	A	51	SER	0	-0.087	-0.074	6.112	4.593	4.593	0.000	0.000	0.000	0.000
5	A	52	HIS	1	0.924	0.938	7.348	25.202	25.202	0.000	0.000	0.000	0.000
6	A	53	ALA	0	0.026	0.023	10.377	1.316	1.316	0.000	0.000	0.000	0.000
7	A	54	ILE	0	0.016	0.024	9.541	1.536	1.536	0.000	0.000	0.000	0.000
8	A	55	GLU	-1	-0.850	-0.922	8.784	-27.489	-27.489	0.000	0.000	0.000	0.000
9	A	56	GLU	-1	-0.945	-0.975	12.984	-17.749	-17.749	0.000	0.000	0.000	0.000
10	A	57	THR	0	-0.065	-0.024	15.521	1.023	1.023	0.000	0.000	0.000	0.000
11	A	58	LYS	1	0.902	0.958	15.568	16.215	16.215	0.000	0.000	0.000	0.000
12	A	59	PRO	0	-0.042	-0.033	15.793	-0.999	-0.999	0.000	0.000	0.000	0.000
13	A	60	PHE	0	-0.045	-0.013	12.478	-0.949	-0.949	0.000	0.000	0.000	0.000
14	A	61	SER	0	0.001	-0.035	13.642	0.941	0.941	0.000	0.000	0.000	0.000
15	A	62	ILE	0	-0.001	0.006	9.350	-2.279	-2.279	0.000	0.000	0.000	0.000
16	A	63	LEU	0	0.005	0.019	10.897	1.908	1.908	0.000	0.000	0.000	0.000
17	A	64	LEU	0	-0.015	-0.005	10.962	-2.632	-2.632	0.000	0.000	0.000	0.000
18	A	65	MET	0	-0.023	-0.017	12.006	0.999	0.999	0.000	0.000	0.000	0.000
19	A	66	GLY	0	0.027	0.027	13.324	-0.991	-0.991	0.000	0.000	0.000	0.000
20	A	67	VAL	0	-0.069	-0.051	12.282	0.541	0.541	0.000	0.000	0.000	0.000
21	A	68	ASP	-1	-0.782	-0.878	15.548	-14.693	-14.693	0.000	0.000	0.000	0.000
22	A	69	THR	0	-0.088	-0.086	13.891	-0.252	-0.252	0.000	0.000	0.000	0.000
23	A	70	GLY	0	0.009	0.029	17.156	0.140	0.140	0.000	0.000	0.000	0.000
24	A	71	SER	0	0.029	0.019	20.768	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	72	GLU	-1	-0.918	-0.968	21.503	-12.604	-12.604	0.000	0.000	0.000	0.000
26	A	73	HIS	0	-0.064	0.004	15.602	-1.144	-1.144	0.000	0.000	0.000	0.000
27	A	74	ARG	1	0.968	0.976	17.050	12.502	12.502	0.000	0.000	0.000	0.000
28	A	75	LYS	1	0.937	0.972	16.934	15.060	15.060	0.000	0.000	0.000	0.000
29	A	76	SER	0	0.031	0.015	14.037	-0.904	-0.904	0.000	0.000	0.000	0.000
30	A	77	LYS	1	0.928	0.973	11.372	24.228	24.228	0.000	0.000	0.000	0.000
31	A	78	TRP	0	-0.041	-0.029	8.807	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	79	SER	0	0.039	0.023	11.500	-0.876	-0.876	0.000	0.000	0.000	0.000
33	A	80	GLY	0	0.057	0.016	14.246	0.604	0.604	0.000	0.000	0.000	0.000
34	A	81	ASN	0	0.035	0.015	17.073	0.159	0.159	0.000	0.000	0.000	0.000
35	A	82	SER	0	0.007	0.003	16.473	-0.547	-0.547	0.000	0.000	0.000	0.000
36	A	83	ASP	-1	-0.743	-0.854	17.476	-13.426	-13.426	0.000	0.000	0.000	0.000
37	A	84	SER	0	-0.037	-0.032	17.996	0.711	0.711	0.000	0.000	0.000	0.000
38	A	85	MET	0	0.018	0.012	15.938	-1.711	-1.711	0.000	0.000	0.000	0.000
39	A	86	ILE	0	-0.009	-0.004	16.247	1.204	1.204	0.000	0.000	0.000	0.000
40	A	87	LEU	0	0.001	0.022	14.913	-1.457	-1.457	0.000	0.000	0.000	0.000
41	A	88	VAL	0	-0.014	-0.022	15.539	1.349	1.349	0.000	0.000	0.000	0.000
42	A	89	THR	0	-0.032	-0.001	16.003	-0.620	-0.620	0.000	0.000	0.000	0.000
43	A	90	ILE	0	0.047	0.015	15.365	0.679	0.679	0.000	0.000	0.000	0.000
44	A	91	ASN	0	-0.007	-0.011	18.150	-0.368	-0.368	0.000	0.000	0.000	0.000
45	A	92	PRO	0	0.083	0.042	18.515	0.623	0.623	0.000	0.000	0.000	0.000
46	A	93	LYS	1	0.837	0.917	21.336	13.246	13.246	0.000	0.000	0.000	0.000
47	A	94	THR	0	-0.066	-0.049	24.097	0.323	0.323	0.000	0.000	0.000	0.000
48	A	95	ASN	0	0.005	0.022	24.423	0.022	0.022	0.000	0.000	0.000	0.000
49	A	96	LYS	1	0.810	0.888	23.779	12.602	12.602	0.000	0.000	0.000	0.000
50	A	97	THR	0	0.046	0.009	19.844	-0.941	-0.941	0.000	0.000	0.000	0.000
51	A	98	THR	0	-0.103	-0.046	21.422	0.803	0.803	0.000	0.000	0.000	0.000
52	A	99	MET	0	0.032	0.012	18.364	-0.705	-0.705	0.000	0.000	0.000	0.000
53	A	100	THR	0	0.010	0.000	20.522	1.085	1.085	0.000	0.000	0.000	0.000
54	A	101	SER	0	0.001	0.014	20.335	-0.709	-0.709	0.000	0.000	0.000	0.000
55	A	102	LEU	0	-0.037	-0.032	17.828	0.564	0.564	0.000	0.000	0.000	0.000
56	A	103	GLU	-1	-0.767	-0.875	21.722	-12.403	-12.403	0.000	0.000	0.000	0.000
57	A	104	ARG	1	0.824	0.892	21.595	13.543	13.543	0.000	0.000	0.000	0.000
58	A	105	ASP	-1	-0.855	-0.954	23.305	-11.546	-11.546	0.000	0.000	0.000	0.000
59	A	106	VAL	0	-0.066	-0.036	24.035	0.406	0.406	0.000	0.000	0.000	0.000
60	A	107	LEU	0	0.004	0.011	24.807	-0.454	-0.454	0.000	0.000	0.000	0.000
61	A	108	ILE	0	-0.042	-0.031	20.029	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	109	LYS	1	0.892	0.942	23.042	11.483	11.483	0.000	0.000	0.000	0.000
63	A	110	LEU	0	-0.030	-0.002	18.883	-0.614	-0.614	0.000	0.000	0.000	0.000
64	A	111	SER	0	0.006	-0.020	16.074	0.675	0.675	0.000	0.000	0.000	0.000
65	A	112	GLY	0	0.009	-0.016	13.896	-0.858	-0.858	0.000	0.000	0.000	0.000
66	A	113	PRO	0	0.017	0.021	12.402	0.874	0.874	0.000	0.000	0.000	0.000
67	A	114	LYS	1	1.017	0.981	14.377	13.678	13.678	0.000	0.000	0.000	0.000
68	A	115	ASN	0	-0.069	-0.030	15.785	1.319	1.319	0.000	0.000	0.000	0.000
69	A	116	ASN	0	-0.034	-0.026	15.153	0.708	0.708	0.000	0.000	0.000	0.000
70	A	117	GLY	0	0.018	0.006	18.107	0.395	0.395	0.000	0.000	0.000	0.000
71	A	118	GLN	0	0.028	0.005	19.844	0.679	0.679	0.000	0.000	0.000	0.000
72	A	119	THR	0	-0.034	-0.022	17.474	-0.304	-0.304	0.000	0.000	0.000	0.000
73	A	120	GLY	0	-0.021	-0.005	19.650	0.588	0.588	0.000	0.000	0.000	0.000
74	A	121	VAL	0	-0.019	-0.003	22.138	0.711	0.711	0.000	0.000	0.000	0.000
75	A	122	GLU	-1	-0.924	-0.952	23.427	-11.091	-11.091	0.000	0.000	0.000	0.000
76	A	123	ALA	0	0.044	0.022	23.280	0.252	0.252	0.000	0.000	0.000	0.000
77	A	124	LYS	1	0.856	0.949	24.712	10.867	10.867	0.000	0.000	0.000	0.000
78	A	125	LEU	0	0.000	-0.010	18.450	-0.585	-0.585	0.000	0.000	0.000	0.000
79	A	126	ASN	0	-0.013	-0.011	19.533	-0.925	-0.925	0.000	0.000	0.000	0.000
80	A	127	ALA	0	-0.018	-0.020	19.641	-0.635	-0.635	0.000	0.000	0.000	0.000
81	A	128	ALA	0	0.028	0.037	15.820	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	129	TYR	0	-0.023	-0.039	10.963	-0.148	-0.148	0.000	0.000	0.000	0.000
83	A	130	ALA	0	0.042	0.028	15.320	-0.493	-0.493	0.000	0.000	0.000	0.000
84	A	131	SER	0	-0.021	0.001	17.855	0.336	0.336	0.000	0.000	0.000	0.000
85	A	132	GLY	0	0.047	0.011	14.282	0.278	0.278	0.000	0.000	0.000	0.000
86	A	133	GLY	0	-0.075	-0.024	11.991	-1.710	-1.710	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.006	-0.018	7.827	0.274	0.274	0.000	0.000	0.000	0.000
88	A	135	GLU	-1	-0.909	-0.947	7.840	-28.031	-28.031	0.000	0.000	0.000	0.000
89	A	136	MET	0	0.038	0.048	8.979	0.757	0.757	0.000	0.000	0.000	0.000
90	A	137	ALA	0	0.006	0.004	12.339	1.431	1.431	0.000	0.000	0.000	0.000
91	A	138	LEU	0	-0.004	-0.007	7.105	1.015	1.015	0.000	0.000	0.000	0.000
92	A	139	MET	0	-0.037	-0.009	10.247	1.192	1.192	0.000	0.000	0.000	0.000
93	A	140	THR	0	0.055	0.020	12.295	1.540	1.540	0.000	0.000	0.000	0.000
94	A	141	VAL	0	-0.011	-0.010	13.993	1.119	1.119	0.000	0.000	0.000	0.000
95	A	142	GLN	0	-0.040	-0.016	10.588	-0.496	-0.496	0.000	0.000	0.000	0.000
96	A	143	ASP	-1	-0.830	-0.911	14.714	-14.855	-14.855	0.000	0.000	0.000	0.000
97	A	144	LEU	0	-0.046	0.014	17.607	0.960	0.960	0.000	0.000	0.000	0.000
98	A	145	LEU	0	-0.028	-0.034	17.706	0.958	0.958	0.000	0.000	0.000	0.000
99	A	146	ASP	-1	-0.839	-0.893	18.814	-13.222	-13.222	0.000	0.000	0.000	0.000
100	A	147	ILE	0	-0.048	-0.045	15.836	0.477	0.477	0.000	0.000	0.000	0.000
101	A	148	ASN	0	-0.010	0.003	12.070	-0.594	-0.594	0.000	0.000	0.000	0.000
102	A	149	VAL	0	-0.003	-0.021	10.932	0.762	0.762	0.000	0.000	0.000	0.000
103	A	150	ASP	-1	-0.863	-0.897	9.505	-25.268	-25.268	0.000	0.000	0.000	0.000
104	A	151	TYR	0	0.015	-0.012	6.137	-3.937	-3.937	0.000	0.000	0.000	0.000
105	A	152	PHE	0	0.005	-0.018	5.387	2.314	2.314	0.000	0.000	0.000	0.000
106	A	153	MET	0	-0.036	-0.015	6.538	-5.244	-5.244	0.000	0.000	0.000	0.000
107	A	154	GLN	0	0.048	0.049	6.707	7.167	7.167	0.000	0.000	0.000	0.000
108	A	155	ILE	0	0.006	-0.009	9.834	-1.849	-1.849	0.000	0.000	0.000	0.000
109	A	156	ASN	0	0.016	0.021	12.655	1.465	1.465	0.000	0.000	0.000	0.000
110	A	157	MET	0	0.067	0.022	15.349	0.326	0.326	0.000	0.000	0.000	0.000
111	A	158	GLN	0	-0.019	-0.001	18.006	0.670	0.670	0.000	0.000	0.000	0.000
112	A	159	GLY	0	0.045	0.015	15.627	0.281	0.281	0.000	0.000	0.000	0.000
113	A	160	LEU	0	-0.037	-0.006	16.651	0.260	0.260	0.000	0.000	0.000	0.000
114	A	161	VAL	0	0.033	0.018	18.789	0.520	0.520	0.000	0.000	0.000	0.000
115	A	162	ASP	-1	-0.831	-0.927	18.727	-14.997	-14.997	0.000	0.000	0.000	0.000
116	A	163	LEU	0	-0.036	-0.021	16.244	0.429	0.429	0.000	0.000	0.000	0.000
117	A	164	VAL	0	-0.014	-0.014	19.528	0.534	0.534	0.000	0.000	0.000	0.000
118	A	165	ASN	0	0.046	0.016	22.926	0.895	0.895	0.000	0.000	0.000	0.000
119	A	166	ALA	0	-0.019	0.005	20.971	0.471	0.471	0.000	0.000	0.000	0.000
120	A	167	VAL	0	-0.073	-0.017	21.880	0.279	0.279	0.000	0.000	0.000	0.000
121	A	168	GLY	0	0.024	0.014	24.544	0.506	0.506	0.000	0.000	0.000	0.000
122	A	169	GLY	0	0.066	0.047	26.461	0.514	0.514	0.000	0.000	0.000	0.000
123	A	170	ILE	0	-0.071	-0.044	25.340	0.025	0.025	0.000	0.000	0.000	0.000
124	A	171	THR	0	-0.011	0.002	28.653	0.132	0.132	0.000	0.000	0.000	0.000
125	A	172	VAL	0	-0.029	0.004	29.187	-0.192	-0.192	0.000	0.000	0.000	0.000
126	A	173	THR	0	0.019	-0.018	32.331	0.147	0.147	0.000	0.000	0.000	0.000
127	A	174	ASN	0	-0.043	-0.020	35.039	-0.217	-0.217	0.000	0.000	0.000	0.000
128	A	175	LYS	1	0.828	0.916	35.047	9.204	9.204	0.000	0.000	0.000	0.000
129	A	176	PHE	0	-0.024	-0.008	34.906	0.100	0.100	0.000	0.000	0.000	0.000
130	A	177	ASP	-1	-0.861	-0.920	40.029	-7.176	-7.176	0.000	0.000	0.000	0.000
131	A	178	PHE	0	-0.017	-0.007	37.443	0.121	0.121	0.000	0.000	0.000	0.000
132	A	179	PRO	0	0.030	0.006	38.205	-0.158	-0.158	0.000	0.000	0.000	0.000
133	A	180	ILE	0	-0.056	-0.012	32.065	-0.123	-0.123	0.000	0.000	0.000	0.000
134	A	181	SER	0	0.000	-0.031	33.203	-0.095	-0.095	0.000	0.000	0.000	0.000
135	A	182	ILE	0	0.046	0.016	28.213	0.026	0.026	0.000	0.000	0.000	0.000
136	A	183	ALA	0	0.026	0.024	32.483	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	184	ALA	0	-0.004	0.001	34.507	0.051	0.051	0.000	0.000	0.000	0.000
138	A	185	ASN	0	-0.033	-0.028	32.258	0.110	0.110	0.000	0.000	0.000	0.000
139	A	186	GLU	-1	-0.819	-0.897	27.476	-11.772	-11.772	0.000	0.000	0.000	0.000
140	A	187	PRO	0	0.022	0.032	31.564	-0.064	-0.064	0.000	0.000	0.000	0.000
141	A	188	GLU	-1	-0.877	-0.948	29.162	-10.318	-10.318	0.000	0.000	0.000	0.000
142	A	189	TYR	0	-0.007	-0.009	23.957	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	190	LYS	1	0.831	0.901	30.446	9.600	9.600	0.000	0.000	0.000	0.000
144	A	191	ALA	0	-0.049	-0.002	30.766	0.246	0.246	0.000	0.000	0.000	0.000
145	A	192	VAL	0	0.070	0.023	32.916	-0.113	-0.113	0.000	0.000	0.000	0.000
146	A	193	VAL	0	-0.071	-0.037	31.752	-0.103	-0.103	0.000	0.000	0.000	0.000
147	A	194	GLU	-1	-0.826	-0.923	34.897	-7.924	-7.924	0.000	0.000	0.000	0.000
148	A	195	PRO	0	0.029	0.025	37.957	-0.204	-0.204	0.000	0.000	0.000	0.000
149	A	196	GLY	0	0.031	0.033	39.572	0.118	0.118	0.000	0.000	0.000	0.000
150	A	197	THR	0	-0.040	-0.019	36.070	-0.309	-0.309	0.000	0.000	0.000	0.000
151	A	198	HIS	0	0.032	0.024	35.172	0.105	0.105	0.000	0.000	0.000	0.000
152	A	199	LYS	1	0.800	0.900	30.432	9.904	9.904	0.000	0.000	0.000	0.000
153	A	200	ILE	0	0.004	0.008	28.833	0.111	0.111	0.000	0.000	0.000	0.000
154	A	201	ASN	0	0.013	-0.025	28.343	-0.540	-0.540	0.000	0.000	0.000	0.000
155	A	202	GLY	0	0.010	-0.002	24.658	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	203	GLU	-1	-0.847	-0.930	25.268	-12.260	-12.260	0.000	0.000	0.000	0.000
157	A	204	GLN	0	-0.012	-0.008	27.046	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	205	ALA	0	-0.014	-0.013	25.180	0.039	0.039	0.000	0.000	0.000	0.000
159	A	206	LEU	0	0.004	0.012	22.160	-0.196	-0.196	0.000	0.000	0.000	0.000
160	A	207	VAL	0	0.033	0.024	25.007	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	208	TYR	0	-0.062	-0.065	27.776	0.232	0.232	0.000	0.000	0.000	0.000
162	A	209	SER	0	-0.084	-0.048	24.041	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	210	ARG	1	0.779	0.855	22.067	12.859	12.859	0.000	0.000	0.000	0.000
164	A	211	MET	0	-0.022	0.030	26.778	0.093	0.093	0.000	0.000	0.000	0.000
165	A	212	ARG	1	0.873	0.910	28.346	10.621	10.621	0.000	0.000	0.000	0.000
166	A	213	TYR	0	0.037	-0.010	30.407	0.125	0.125	0.000	0.000	0.000	0.000
167	A	214	ASP	-1	-0.831	-0.887	34.981	-8.503	-8.503	0.000	0.000	0.000	0.000
168	A	215	ASP	-1	-0.803	-0.913	33.504	-9.283	-9.283	0.000	0.000	0.000	0.000
169	A	216	PRO	0	0.038	0.029	35.617	-0.152	-0.152	0.000	0.000	0.000	0.000
170	A	217	GLU	-1	-0.942	-0.964	33.780	-9.240	-9.240	0.000	0.000	0.000	0.000
171	A	218	GLY	0	0.054	0.021	32.822	-0.325	-0.325	0.000	0.000	0.000	0.000
172	A	219	ASP	-1	-0.787	-0.897	25.945	-12.304	-12.304	0.000	0.000	0.000	0.000
173	A	220	TYR	0	-0.025	-0.013	27.799	-0.677	-0.677	0.000	0.000	0.000	0.000
174	A	221	GLY	0	0.026	0.028	29.631	-0.158	-0.158	0.000	0.000	0.000	0.000
175	A	222	ARG	1	0.830	0.909	23.765	12.508	12.508	0.000	0.000	0.000	0.000
176	A	223	GLN	0	0.011	-0.017	23.901	-0.974	-0.974	0.000	0.000	0.000	0.000
177	A	224	LYS	1	0.892	0.964	25.475	10.037	10.037	0.000	0.000	0.000	0.000
178	A	225	ARG	1	0.824	0.878	27.038	10.169	10.169	0.000	0.000	0.000	0.000
179	A	226	GLN	0	0.020	0.031	22.232	-0.478	-0.478	0.000	0.000	0.000	0.000
180	A	227	ARG	1	0.865	0.927	22.571	12.015	12.015	0.000	0.000	0.000	0.000
181	A	228	GLU	-1	-0.794	-0.852	23.662	-10.847	-10.847	0.000	0.000	0.000	0.000
182	A	229	VAL	0	0.048	0.018	22.316	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	230	ILE	0	0.002	0.005	17.620	-0.296	-0.296	0.000	0.000	0.000	0.000
184	A	231	GLN	0	0.039	0.010	21.102	-0.132	-0.132	0.000	0.000	0.000	0.000
185	A	232	LYS	1	0.775	0.866	23.277	10.683	10.683	0.000	0.000	0.000	0.000
186	A	233	VAL	0	0.046	0.023	19.856	0.290	0.290	0.000	0.000	0.000	0.000
187	A	234	LEU	0	0.013	0.018	17.485	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	235	LYS	1	0.966	0.983	21.400	11.357	11.357	0.000	0.000	0.000	0.000
189	A	236	LYS	1	0.812	0.904	24.363	11.548	11.548	0.000	0.000	0.000	0.000
190	A	237	ILE	0	0.050	0.020	18.118	0.182	0.182	0.000	0.000	0.000	0.000
191	A	238	LEU	0	-0.021	-0.020	20.187	0.188	0.188	0.000	0.000	0.000	0.000
192	A	239	ALA	0	0.018	0.017	23.446	0.286	0.286	0.000	0.000	0.000	0.000
193	A	240	LEU	0	-0.058	-0.025	23.216	0.296	0.296	0.000	0.000	0.000	0.000
194	A	241	ASN	0	-0.059	-0.009	24.803	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	242	SER	0	0.068	0.031	23.839	0.223	0.223	0.000	0.000	0.000	0.000
196	A	243	ILE	0	0.050	0.026	18.153	-0.518	-0.518	0.000	0.000	0.000	0.000
197	A	244	SER	0	-0.023	-0.014	20.293	-0.818	-0.818	0.000	0.000	0.000	0.000
198	A	245	SER	0	0.021	-0.014	21.456	-0.335	-0.335	0.000	0.000	0.000	0.000
199	A	246	TYR	0	0.011	0.008	17.813	-0.533	-0.533	0.000	0.000	0.000	0.000
200	A	247	LYS	1	0.938	0.976	16.614	15.597	15.597	0.000	0.000	0.000	0.000
201	A	248	LYS	1	0.962	0.982	16.922	12.597	12.597	0.000	0.000	0.000	0.000
202	A	249	ILE	0	0.047	0.032	17.306	-0.291	-0.291	0.000	0.000	0.000	0.000
203	A	250	LEU	0	-0.002	-0.015	12.652	-0.425	-0.425	0.000	0.000	0.000	0.000
204	A	251	SER	0	-0.064	-0.038	13.238	-1.218	-1.218	0.000	0.000	0.000	0.000
205	A	252	ALA	0	0.004	0.000	15.255	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	253	VAL	0	0.035	0.033	13.126	0.143	0.143	0.000	0.000	0.000	0.000
207	A	254	SER	0	0.014	0.026	11.610	-1.896	-1.896	0.000	0.000	0.000	0.000
208	A	255	ASN	0	-0.026	-0.011	10.995	-2.376	-2.376	0.000	0.000	0.000	0.000
209	A	256	ASN	0	-0.022	-0.014	12.828	-0.817	-0.817	0.000	0.000	0.000	0.000
210	A	257	MET	0	0.039	0.017	7.941	1.349	1.349	0.000	0.000	0.000	0.000
211	A	258	GLN	0	0.002	0.008	3.257	-0.658	0.055	0.037	-0.304	-0.446	-0.003
212	A	259	THR	0	0.022	0.007	4.693	0.964	1.139	-0.001	-0.056	-0.118	0.000
213	A	260	ASN	0	-0.007	-0.013	2.343	-39.074	-35.048	3.967	-3.823	-4.170	-0.048
214	A	261	ILE	0	-0.061	-0.032	3.173	-3.671	-2.523	0.054	-0.480	-0.722	-0.006
215	A	262	GLU	-1	-0.821	-0.910	4.056	-59.905	-59.338	0.000	-0.130	-0.438	-0.001
216	A	263	ILE	0	-0.063	-0.040	5.933	2.746	2.746	0.000	0.000	0.000	0.000
217	A	264	SER	0	0.068	0.051	8.575	2.360	2.360	0.000	0.000	0.000	0.000
218	A	265	SER	0	-0.015	0.001	10.069	1.617	1.617	0.000	0.000	0.000	0.000
219	A	266	LYS	1	0.931	0.948	13.380	15.941	15.941	0.000	0.000	0.000	0.000
220	A	267	THR	0	0.081	0.029	10.305	-0.057	-0.057	0.000	0.000	0.000	0.000
221	A	268	ILE	0	-0.019	-0.022	13.442	0.011	0.011	0.000	0.000	0.000	0.000
222	A	269	PRO	0	0.006	0.019	16.384	0.487	0.487	0.000	0.000	0.000	0.000
223	A	270	ASN	0	0.033	0.016	13.886	0.625	0.625	0.000	0.000	0.000	0.000
224	A	271	LEU	0	0.035	0.015	11.571	0.285	0.285	0.000	0.000	0.000	0.000
225	A	272	LEU	0	-0.046	-0.026	15.521	0.549	0.549	0.000	0.000	0.000	0.000
226	A	273	ALA	0	0.031	0.036	18.238	0.772	0.772	0.000	0.000	0.000	0.000
227	A	274	TYR	0	-0.054	-0.057	15.308	0.305	0.305	0.000	0.000	0.000	0.000
228	A	275	LYS	1	0.825	0.902	19.340	12.959	12.959	0.000	0.000	0.000	0.000
229	A	276	ASP	-1	-0.847	-0.928	21.171	-12.392	-12.392	0.000	0.000	0.000	0.000
230	A	277	SER	0	0.031	0.009	20.969	0.265	0.265	0.000	0.000	0.000	0.000
231	A	278	LEU	0	-0.092	-0.024	17.796	0.107	0.107	0.000	0.000	0.000	0.000
232	A	279	GLU	-1	-0.852	-0.914	22.129	-12.126	-12.126	0.000	0.000	0.000	0.000
233	A	280	HIS	0	-0.046	-0.012	25.255	0.642	0.642	0.000	0.000	0.000	0.000
234	A	281	ILE	0	-0.005	-0.006	21.932	-0.428	-0.428	0.000	0.000	0.000	0.000
235	A	282	LYS	1	0.897	0.955	25.258	11.042	11.042	0.000	0.000	0.000	0.000
236	A	283	SER	0	-0.001	-0.021	24.890	-0.652	-0.652	0.000	0.000	0.000	0.000
237	A	284	TYR	0	-0.077	-0.051	24.904	0.815	0.815	0.000	0.000	0.000	0.000
238	A	285	GLN	0	-0.015	-0.009	24.852	-0.558	-0.558	0.000	0.000	0.000	0.000
239	A	286	LEU	0	-0.033	-0.005	22.944	0.391	0.391	0.000	0.000	0.000	0.000
240	A	287	LYS	1	0.972	0.976	26.090	9.492	9.492	0.000	0.000	0.000	0.000
241	A	288	GLY	0	0.013	-0.004	28.913	0.071	0.071	0.000	0.000	0.000	0.000
242	A	289	GLU	-1	-0.916	-0.942	30.862	-8.946	-8.946	0.000	0.000	0.000	0.000
243	A	290	ASP	-1	-0.864	-0.903	33.281	-9.500	-9.500	0.000	0.000	0.000	0.000
244	A	291	ALA	0	-0.020	-0.013	34.210	0.258	0.258	0.000	0.000	0.000	0.000
245	A	292	THR	0	-0.020	-0.005	34.785	-0.260	-0.260	0.000	0.000	0.000	0.000
246	A	293	LEU	0	-0.014	-0.003	32.006	0.137	0.137	0.000	0.000	0.000	0.000
247	A	294	SER	0	0.008	-0.001	36.166	0.147	0.147	0.000	0.000	0.000	0.000
248	A	295	ASP	-1	-0.844	-0.890	33.165	-9.374	-9.374	0.000	0.000	0.000	0.000
249	A	296	GLY	0	0.015	-0.002	36.394	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	297	GLY	0	-0.026	-0.009	33.327	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	298	SER	0	0.021	0.001	32.716	0.096	0.096	0.000	0.000	0.000	0.000
252	A	299	TYR	0	-0.076	-0.064	28.437	-0.713	-0.713	0.000	0.000	0.000	0.000
253	A	300	GLN	0	0.014	0.007	28.491	0.240	0.240	0.000	0.000	0.000	0.000
254	A	301	ILE	0	0.011	0.008	28.936	-0.411	-0.411	0.000	0.000	0.000	0.000
255	A	302	LEU	0	0.003	0.003	25.293	0.208	0.208	0.000	0.000	0.000	0.000
256	A	303	THR	0	0.068	0.040	29.781	0.011	0.011	0.000	0.000	0.000	0.000
257	A	304	LYS	1	0.820	0.884	30.415	8.799	8.799	0.000	0.000	0.000	0.000
258	A	305	LYS	1	0.924	0.951	30.612	8.309	8.309	0.000	0.000	0.000	0.000
259	A	306	HIS	0	0.005	0.005	29.306	-0.318	-0.318	0.000	0.000	0.000	0.000
260	A	307	LEU	0	0.071	0.034	23.439	-0.238	-0.238	0.000	0.000	0.000	0.000
261	A	308	LEU	0	0.022	0.024	25.966	-0.446	-0.446	0.000	0.000	0.000	0.000
262	A	309	ALA	0	0.000	-0.008	26.863	-0.338	-0.338	0.000	0.000	0.000	0.000
263	A	310	VAL	0	-0.002	-0.005	23.842	-0.195	-0.195	0.000	0.000	0.000	0.000
264	A	311	GLN	0	0.030	0.028	22.266	-0.235	-0.235	0.000	0.000	0.000	0.000
265	A	312	ASN	0	0.014	-0.009	23.266	-0.747	-0.747	0.000	0.000	0.000	0.000
266	A	313	ARG	1	0.867	0.966	24.203	12.473	12.473	0.000	0.000	0.000	0.000
267	A	314	ILE	0	0.043	0.009	19.326	-0.073	-0.073	0.000	0.000	0.000	0.000
268	A	315	LYS	1	0.800	0.892	21.041	13.114	13.114	0.000	0.000	0.000	0.000
269	A	316	LYS	1	0.882	0.934	22.279	10.655	10.655	0.000	0.000	0.000	0.000
270	A	317	GLU	-1	-0.824	-0.883	21.513	-12.483	-12.483	0.000	0.000	0.000	0.000
271	A	318	LEU	0	-0.036	0.004	16.871	-0.195	-0.195	0.000	0.000	0.000	0.000
272	A	319	ASP	-1	-0.821	-0.886	19.639	-13.612	-13.612	0.000	0.000	0.000	0.000
273	A	320	LYS	1	0.952	0.984	15.849	17.918	17.918	0.000	0.000	0.000	0.000
274	A	321	LYS	1	0.971	0.979	22.185	11.768	11.768	0.000	0.000	0.000	0.000
275	A	322	ARG	1	0.910	0.963	24.112	11.424	11.424	0.000	0.000	0.000	0.000
276	A	323	SER	0	0.035	0.011	24.829	0.166	0.166	0.000	0.000	0.000	0.000
277	A	324	LYS	1	0.940	0.967	27.498	10.064	10.064	0.000	0.000	0.000	0.000
278	A	325	THR	0	0.046	0.031	29.056	0.262	0.262	0.000	0.000	0.000	0.000
279	A	326	LEU	0	-0.031	-0.018	25.734	-0.295	-0.295	0.000	0.000	0.000	0.000
280	A	327	LYS	1	0.928	0.985	19.686	14.291	14.291	0.000	0.000	0.000	0.000
281	A	328	THR	0	-0.035	-0.042	22.207	-0.349	-0.349	0.000	0.000	0.000	0.000
282	A	329	SER	0	0.038	0.031	19.650	0.436	0.436	0.000	0.000	0.000	0.000
283	A	330	ALA	0	0.008	0.000	22.445	0.078	0.078	0.000	0.000	0.000	0.000
284	A	331	ILE	0	0.012	0.015	24.583	0.236	0.236	0.000	0.000	0.000	0.000
285	A	332	LEU	0	-0.056	-0.029	27.921	0.032	0.032	0.000	0.000	0.000	0.000
286	A	333	TYR	0	0.039	0.000	30.459	0.248	0.248	0.000	0.000	0.000	0.000
287	A	334	GLU	-1	-0.783	-0.917	33.597	-9.027	-9.027	0.000	0.000	0.000	0.000
288	A	335	ASP	-1	-0.791	-0.887	32.177	-9.120	-9.120	0.000	0.000	0.000	0.000
289	A	336	TYR	0	-0.008	0.010	33.096	0.002	0.002	0.000	0.000	0.000	0.000
290	A	337	TYR	0	-0.027	-0.016	34.929	0.187	0.187	0.000	0.000	0.000	0.000
291	A	338	GLY	0	-0.010	0.012	37.732	0.215	0.215	0.000	0.000	0.000	0.000
292	A	339	LEU	0	-0.049	-0.034	38.551	0.212	0.212	0.000	0.000	0.000	0.000
293	A	340	GLU	-1	-0.881	-0.961	36.450	-8.017	-8.017	0.000	0.000	0.000	0.000
294	A	341	HIS	0	-0.053	-0.005	39.736	0.071	0.071	0.000	0.000	0.000	0.000
295	A	342	HIS	0	-0.042	-0.015	36.032	0.087	0.087	0.000	0.000	0.000	0.000
296	A	343	HIS	0	0.023	0.006	39.339	0.166	0.166	0.000	0.000	0.000	0.000
297	A	344	HIS	1	0.918	0.974	37.984	7.609	7.609	0.000	0.000	0.000	0.000

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