FMO DATABASE

FMODB ID: 4LNKN

Calculation Name: 1O65-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O65

Chain ID: A

ChEMBL ID:

UniProt ID: P32157

Base Structure: X-ray

Registration Date: 2023-09-26

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2774250.862643
FMO2-HF: Nuclear repulsion	2685417.468019
FMO2-HF: Total energy	-88833.394624
FMO2-MP2: Total energy	-89092.430762

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-78.828	-74.642	0.581	-1.762	-3.004	-0.007

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.969 / q_NPA : 0.976

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	5	LEU	0	-0.004	0.000	2.487	-0.580	3.414	0.582	-1.749	-2.826	-0.007
4	A	6	VAL	0	0.042	0.010	4.844	3.352	3.544	-0.001	-0.013	-0.178	0.000
5	A	7	GLU	-1	-0.843	-0.905	6.971	-22.856	-22.856	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.890	0.940	8.459	26.053	26.053	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.951	-0.967	8.456	-28.277	-28.277	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.069	-0.026	11.191	2.110	2.110	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.021	0.017	11.387	0.445	0.445	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.957	0.975	14.279	15.979	15.979	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.018	-0.019	14.175	-0.614	-0.614	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.018	0.004	20.170	0.346	0.346	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.064	-0.021	23.626	-0.272	-0.272	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.803	-0.875	25.490	-10.276	-10.276	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.012	-0.012	28.024	-0.268	-0.268	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.012	-0.005	30.123	0.276	0.276	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.031	-0.019	32.004	-0.107	-0.107	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.041	0.019	34.646	0.161	0.161	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.829	0.934	37.215	7.663	7.663	0.000	0.000	0.000	0.000
20	A	34	ALA	0	0.041	0.024	37.525	0.006	0.006	0.000	0.000	0.000	0.000
21	A	35	LYS	1	0.755	0.893	31.764	9.175	9.175	0.000	0.000	0.000	0.000
22	A	36	ILE	0	0.009	-0.012	36.599	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	37	GLN	0	-0.003	-0.003	32.859	-0.383	-0.383	0.000	0.000	0.000	0.000
24	A	38	VAL	0	-0.055	-0.025	33.676	0.284	0.284	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.862	-0.935	33.930	-8.708	-8.708	0.000	0.000	0.000	0.000
26	A	40	GLY	0	-0.015	0.002	35.041	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	41	GLU	-1	-0.938	-0.988	33.301	-9.067	-9.067	0.000	0.000	0.000	0.000
28	A	42	LEU	0	-0.050	-0.030	31.905	0.305	0.305	0.000	0.000	0.000	0.000
29	A	43	MET	0	-0.043	-0.004	32.021	-0.259	-0.259	0.000	0.000	0.000	0.000
30	A	44	LEU	0	0.018	0.021	25.923	0.090	0.090	0.000	0.000	0.000	0.000
31	A	45	THR	0	-0.005	-0.012	30.238	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.918	-0.974	28.977	-9.442	-9.442	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.034	-0.044	29.007	-0.201	-0.201	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.062	0.043	29.787	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.014	-0.005	29.080	0.067	0.067	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.931	-0.968	32.174	-7.758	-7.758	0.000	0.000	0.000	0.000
37	A	51	GLY	0	0.043	0.026	35.755	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.769	-0.894	32.540	-8.887	-8.887	0.000	0.000	0.000	0.000
39	A	53	GLU	-1	-1.035	-1.026	35.621	-7.529	-7.529	0.000	0.000	0.000	0.000
40	A	54	GLN	0	0.040	0.035	35.415	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	55	ALA	0	0.029	0.007	37.356	0.057	0.057	0.000	0.000	0.000	0.000
42	A	56	GLU	-1	-0.688	-0.802	38.878	-7.228	-7.228	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.774	0.863	39.099	7.091	7.091	0.000	0.000	0.000	0.000
44	A	58	LYS	1	0.843	0.880	38.247	7.337	7.337	0.000	0.000	0.000	0.000
45	A	59	VAL	0	-0.055	-0.006	33.467	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	60	HIS	0	0.078	0.042	33.410	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.024	0.000	29.692	-0.112	-0.112	0.000	0.000	0.000	0.000
48	A	62	GLY	0	-0.020	-0.006	28.852	-0.245	-0.245	0.000	0.000	0.000	0.000
49	A	63	PRO	0	0.090	0.039	27.968	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.871	-0.931	24.686	-11.323	-11.323	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.828	0.902	24.822	8.961	8.961	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.025	0.043	26.567	0.229	0.229	0.000	0.000	0.000	0.000
53	A	67	LEU	0	0.017	0.014	24.510	0.203	0.203	0.000	0.000	0.000	0.000
54	A	68	CYS	0	-0.035	-0.011	24.778	-0.493	-0.493	0.000	0.000	0.000	0.000
55	A	69	HIS	0	0.085	0.053	20.867	0.256	0.256	0.000	0.000	0.000	0.000
56	A	70	TYR	0	-0.016	-0.020	23.592	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	71	PRO	0	-0.026	-0.001	20.617	0.178	0.178	0.000	0.000	0.000	0.000
58	A	72	ARG	1	0.931	0.956	23.099	12.032	12.032	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.823	-0.905	20.971	-14.192	-14.192	0.000	0.000	0.000	0.000
60	A	74	HIS	1	0.725	0.841	21.372	13.515	13.515	0.000	0.000	0.000	0.000
61	A	75	TYR	0	0.046	-0.005	26.041	0.344	0.344	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.012	0.013	26.526	0.326	0.326	0.000	0.000	0.000	0.000
63	A	77	TYR	0	-0.071	-0.038	27.082	0.050	0.050	0.000	0.000	0.000	0.000
64	A	78	TRP	0	0.057	0.003	28.102	0.206	0.206	0.000	0.000	0.000	0.000
65	A	79	ALA	0	0.038	0.024	31.689	0.281	0.281	0.000	0.000	0.000	0.000
66	A	80	ARG	1	0.890	0.941	28.100	11.007	11.007	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.962	-0.980	31.476	-9.667	-9.667	0.000	0.000	0.000	0.000
68	A	82	PHE	0	-0.038	-0.020	34.261	0.193	0.193	0.000	0.000	0.000	0.000
69	A	83	PRO	0	0.019	0.016	37.364	0.037	0.037	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.951	-0.992	39.054	-7.244	-7.244	0.000	0.000	0.000	0.000
71	A	85	GLN	0	-0.019	0.009	38.910	0.161	0.161	0.000	0.000	0.000	0.000
72	A	86	ALA	0	0.001	-0.009	37.066	-0.193	-0.193	0.000	0.000	0.000	0.000
73	A	87	GLU	-1	-0.912	-0.967	36.935	-7.823	-7.823	0.000	0.000	0.000	0.000
74	A	88	LEU	0	-0.021	-0.001	37.770	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	89	PHE	0	-0.068	-0.035	32.643	-0.274	-0.274	0.000	0.000	0.000	0.000
76	A	90	VAL	0	0.005	0.004	32.861	-0.254	-0.254	0.000	0.000	0.000	0.000
77	A	91	ALA	0	-0.015	0.030	29.953	0.046	0.046	0.000	0.000	0.000	0.000
78	A	92	PRO	0	-0.038	-0.012	31.362	0.213	0.213	0.000	0.000	0.000	0.000
79	A	93	ALA	0	0.033	0.009	32.376	0.084	0.084	0.000	0.000	0.000	0.000
80	A	94	PHE	0	0.001	-0.010	29.325	0.127	0.127	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.029	-0.022	30.649	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	96	GLU	-1	-0.826	-0.906	27.086	-10.285	-10.285	0.000	0.000	0.000	0.000
83	A	97	ASN	0	-0.043	-0.042	27.672	0.095	0.095	0.000	0.000	0.000	0.000
84	A	98	LEU	0	0.003	0.014	23.114	0.103	0.103	0.000	0.000	0.000	0.000
85	A	99	SER	0	0.020	0.012	25.337	-0.225	-0.225	0.000	0.000	0.000	0.000
86	A	100	THR	0	0.055	0.028	21.404	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.868	-0.910	22.395	-12.426	-12.426	0.000	0.000	0.000	0.000
88	A	102	GLY	0	-0.016	-0.025	18.578	-0.284	-0.284	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.031	-0.008	15.164	-1.349	-1.349	0.000	0.000	0.000	0.000
90	A	104	THR	0	-0.004	-0.016	15.939	0.974	0.974	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.720	-0.872	15.544	-15.229	-15.229	0.000	0.000	0.000	0.000
92	A	106	SER	0	-0.008	-0.006	13.651	-0.274	-0.274	0.000	0.000	0.000	0.000
93	A	107	ASN	0	-0.045	-0.024	10.958	-0.786	-0.786	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.015	0.030	11.491	-0.889	-0.889	0.000	0.000	0.000	0.000
95	A	109	TYR	0	-0.051	-0.043	6.960	-0.961	-0.961	0.000	0.000	0.000	0.000
96	A	110	MET	0	-0.043	-0.003	11.387	1.230	1.230	0.000	0.000	0.000	0.000
97	A	111	GLY	0	0.053	0.033	12.372	-0.910	-0.910	0.000	0.000	0.000	0.000
98	A	112	ASP	-1	-0.755	-0.868	10.537	-23.016	-23.016	0.000	0.000	0.000	0.000
99	A	113	ILE	0	-0.008	-0.001	13.228	1.346	1.346	0.000	0.000	0.000	0.000
100	A	114	PHE	0	0.011	-0.012	14.835	-1.107	-1.107	0.000	0.000	0.000	0.000
101	A	115	ARG	1	0.874	0.938	17.445	14.845	14.845	0.000	0.000	0.000	0.000
102	A	116	TRP	0	-0.010	-0.015	20.201	-0.363	-0.363	0.000	0.000	0.000	0.000
103	A	117	GLY	0	0.041	0.032	23.272	0.468	0.468	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.960	-0.986	25.354	-10.436	-10.436	0.000	0.000	0.000	0.000
105	A	119	ALA	0	-0.059	-0.017	25.262	0.068	0.068	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.025	-0.021	19.384	-0.612	-0.612	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.001	0.013	19.686	0.539	0.539	0.000	0.000	0.000	0.000
108	A	122	GLN	0	-0.014	-0.019	15.348	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	123	VAL	0	-0.040	0.008	15.703	0.781	0.781	0.000	0.000	0.000	0.000
110	A	124	SER	0	0.024	0.003	17.372	-0.378	-0.378	0.000	0.000	0.000	0.000
111	A	125	GLN	0	-0.018	-0.016	19.644	0.368	0.368	0.000	0.000	0.000	0.000
112	A	126	PRO	0	0.065	0.046	18.789	0.030	0.030	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.846	0.931	20.893	10.884	10.884	0.000	0.000	0.000	0.000
114	A	128	SER	0	-0.002	-0.029	24.445	-0.187	-0.187	0.000	0.000	0.000	0.000
115	A	129	PRO	0	-0.022	0.023	26.567	0.371	0.371	0.000	0.000	0.000	0.000
116	A	130	CYS	0	-0.046	-0.026	29.580	0.261	0.261	0.000	0.000	0.000	0.000
117	A	131	TYR	0	0.087	0.039	33.115	0.086	0.086	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.885	0.923	36.438	7.941	7.941	0.000	0.000	0.000	0.000
119	A	133	LEU	0	0.023	0.011	30.998	0.110	0.110	0.000	0.000	0.000	0.000
120	A	134	ASN	0	0.037	0.025	35.693	-0.137	-0.137	0.000	0.000	0.000	0.000
121	A	135	TYR	0	-0.042	-0.025	38.010	0.131	0.131	0.000	0.000	0.000	0.000
122	A	136	HIS	0	-0.058	-0.010	36.880	0.219	0.219	0.000	0.000	0.000	0.000
123	A	137	PHE	0	-0.009	-0.013	33.199	0.020	0.020	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.932	-0.955	38.607	-7.000	-7.000	0.000	0.000	0.000	0.000
125	A	139	ILE	0	0.008	0.026	36.665	0.023	0.023	0.000	0.000	0.000	0.000
126	A	140	SER	0	0.010	-0.021	38.284	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.914	-0.957	36.230	-8.408	-8.408	0.000	0.000	0.000	0.000
128	A	142	ILE	0	0.083	0.054	32.410	-0.317	-0.317	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.049	-0.029	31.803	-0.380	-0.380	0.000	0.000	0.000	0.000
130	A	144	GLN	0	-0.029	-0.016	30.779	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	145	LEU	0	0.048	0.029	30.338	-0.443	-0.443	0.000	0.000	0.000	0.000
132	A	146	MET	0	-0.037	-0.010	27.362	-0.318	-0.318	0.000	0.000	0.000	0.000
133	A	147	GLN	0	0.053	0.021	26.177	-0.343	-0.343	0.000	0.000	0.000	0.000
134	A	148	ASN	0	0.004	0.013	25.604	-0.491	-0.491	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.041	-0.018	25.346	-0.479	-0.479	0.000	0.000	0.000	0.000
136	A	150	GLY	0	0.016	0.016	21.898	-0.593	-0.593	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.843	0.947	21.708	12.067	12.067	0.000	0.000	0.000	0.000
138	A	152	VAL	0	-0.031	-0.020	21.854	0.575	0.575	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.064	0.029	21.608	0.433	0.433	0.000	0.000	0.000	0.000
140	A	154	TRP	0	-0.076	-0.054	18.665	-0.191	-0.191	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.041	-0.016	21.271	0.448	0.448	0.000	0.000	0.000	0.000
142	A	156	TYR	0	0.018	-0.010	18.250	-0.891	-0.891	0.000	0.000	0.000	0.000
143	A	157	SER	0	0.012	0.009	21.478	0.452	0.452	0.000	0.000	0.000	0.000
144	A	158	VAL	0	-0.011	-0.017	22.508	-0.453	-0.453	0.000	0.000	0.000	0.000
145	A	159	ILE	0	-0.055	-0.022	19.557	0.257	0.257	0.000	0.000	0.000	0.000
146	A	160	ALA	0	-0.005	-0.020	23.007	0.313	0.313	0.000	0.000	0.000	0.000
147	A	161	PRO	0	-0.009	-0.008	25.297	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	162	GLY	0	0.042	0.018	28.486	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.933	0.973	29.756	8.597	8.597	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.006	0.026	26.911	-0.331	-0.331	0.000	0.000	0.000	0.000
151	A	165	SER	0	0.038	-0.018	28.491	0.297	0.297	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.054	0.036	28.446	-0.383	-0.383	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.909	-0.934	28.897	-9.929	-9.929	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.085	-0.028	25.796	-0.334	-0.334	0.000	0.000	0.000	0.000
155	A	169	PRO	0	-0.017	-0.010	21.527	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	170	LEU	0	0.007	0.000	19.335	-0.092	-0.092	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.851	-0.946	17.462	-15.016	-15.016	0.000	0.000	0.000	0.000
158	A	172	LEU	0	-0.064	-0.006	9.953	0.145	0.145	0.000	0.000	0.000	0.000
159	A	173	VAL	0	-0.027	-0.018	13.801	-0.562	-0.562	0.000	0.000	0.000	0.000
160	A	174	SER	0	-0.046	-0.025	10.847	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	175	ARG	1	0.808	0.901	5.974	28.711	28.711	0.000	0.000	0.000	0.000
162	A	176	VAL	0	-0.012	-0.014	7.603	-1.057	-1.057	0.000	0.000	0.000	0.000
163	A	177	SER	0	-0.061	-0.040	8.795	1.128	1.128	0.000	0.000	0.000	0.000
164	A	178	ASP	-1	-0.908	-0.960	6.232	-26.060	-26.060	0.000	0.000	0.000	0.000
165	A	179	VAL	0	0.013	0.013	7.748	0.215	0.215	0.000	0.000	0.000	0.000
166	A	180	THR	0	-0.009	0.002	10.008	1.143	1.143	0.000	0.000	0.000	0.000
167	A	181	VAL	0	0.052	0.015	12.005	1.162	1.162	0.000	0.000	0.000	0.000
168	A	182	GLN	0	-0.006	-0.005	14.914	0.097	0.097	0.000	0.000	0.000	0.000
169	A	183	GLU	-1	-0.773	-0.870	10.974	-21.056	-21.056	0.000	0.000	0.000	0.000
170	A	184	ALA	0	0.021	0.010	15.567	0.891	0.891	0.000	0.000	0.000	0.000
171	A	185	ALA	0	-0.003	-0.004	17.514	0.815	0.815	0.000	0.000	0.000	0.000
172	A	186	ALA	0	0.020	0.009	18.529	0.711	0.711	0.000	0.000	0.000	0.000
173	A	187	ILE	0	-0.004	-0.017	16.289	0.662	0.662	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.058	-0.032	20.497	0.620	0.620	0.000	0.000	0.000	0.000
175	A	189	TRP	0	-0.051	-0.045	23.202	0.499	0.499	0.000	0.000	0.000	0.000
176	A	190	HIS	0	-0.053	-0.031	22.508	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	191	MET	0	-0.024	0.016	21.062	-0.078	-0.078	0.000	0.000	0.000	0.000
178	A	192	PRO	0	-0.012	-0.009	24.210	0.296	0.296	0.000	0.000	0.000	0.000
179	A	193	PHE	0	-0.029	-0.010	25.137	-0.326	-0.326	0.000	0.000	0.000	0.000
180	A	194	ASP	-1	-0.771	-0.886	20.773	-13.140	-13.140	0.000	0.000	0.000	0.000
181	A	195	ASP	-1	-0.822	-0.885	22.842	-11.475	-11.475	0.000	0.000	0.000	0.000
182	A	196	ASP	-1	-0.863	-0.921	18.990	-13.219	-13.219	0.000	0.000	0.000	0.000
183	A	197	GLN	0	-0.038	-0.037	16.397	-1.390	-1.390	0.000	0.000	0.000	0.000
184	A	198	TYR	0	-0.006	-0.008	18.564	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	199	HIS	0	-0.050	-0.026	17.630	0.402	0.402	0.000	0.000	0.000	0.000
186	A	200	ARG	1	0.863	0.926	10.290	20.142	20.142	0.000	0.000	0.000	0.000
187	A	201	LEU	0	0.001	0.000	15.427	-0.397	-0.397	0.000	0.000	0.000	0.000
188	A	202	LEU	0	-0.088	-0.055	17.221	0.070	0.070	0.000	0.000	0.000	0.000
189	A	203	SER	0	-0.038	-0.009	14.859	0.409	0.409	0.000	0.000	0.000	0.000
190	A	204	ALA	0	-0.042	-0.009	13.392	-0.701	-0.701	0.000	0.000	0.000	0.000
191	A	205	ALA	0	0.012	-0.003	13.416	0.930	0.930	0.000	0.000	0.000	0.000
192	A	206	GLY	0	0.031	0.006	15.098	-0.238	-0.238	0.000	0.000	0.000	0.000
193	A	207	LEU	0	-0.055	0.000	18.009	0.490	0.490	0.000	0.000	0.000	0.000
194	A	208	SER	0	0.020	0.007	19.597	0.489	0.489	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.957	0.955	23.133	10.424	10.424	0.000	0.000	0.000	0.000
196	A	210	SER	0	-0.065	-0.030	25.956	0.135	0.135	0.000	0.000	0.000	0.000
197	A	211	TRP	0	0.105	0.047	20.860	0.100	0.100	0.000	0.000	0.000	0.000
198	A	212	THR	0	0.042	0.024	22.875	-0.114	-0.114	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.903	0.957	24.069	9.021	9.021	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.040	-0.018	26.136	0.325	0.325	0.000	0.000	0.000	0.000
201	A	215	MET	0	0.057	0.040	21.870	0.186	0.186	0.000	0.000	0.000	0.000
202	A	216	GLN	0	0.017	-0.003	24.939	0.284	0.284	0.000	0.000	0.000	0.000
203	A	217	LYS	1	0.860	0.914	26.672	8.979	8.979	0.000	0.000	0.000	0.000
204	A	218	ARG	1	0.762	0.856	25.162	11.060	11.060	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.835	0.883	23.276	11.696	11.696	0.000	0.000	0.000	0.000
206	A	220	LEU	0	-0.045	-0.013	27.712	0.232	0.232	0.000	0.000	0.000	0.000
207	A	221	SER	0	-0.091	-0.032	31.200	0.275	0.275	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.036	0.024	30.540	0.225	0.225	0.000	0.000	0.000	0.000
209	A	223	LYS	1	0.896	0.935	31.537	8.151	8.151	0.000	0.000	0.000	0.000
210	A	224	ILE	0	0.043	0.023	27.839	-0.161	-0.161	0.000	0.000	0.000	0.000
211	A	225	GLU	-1	-0.845	-0.883	28.955	-9.723	-9.723	0.000	0.000	0.000	0.000
212	A	226	ASP	-1	-0.843	-0.929	31.910	-8.281	-8.281	0.000	0.000	0.000	0.000
213	A	227	PHE	0	0.007	-0.020	28.098	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	228	SER	0	0.022	0.022	33.335	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	229	ARG	1	0.938	0.958	36.794	7.299	7.299	0.000	0.000	0.000	0.000
216	A	230	ARG	1	0.857	0.957	29.298	9.878	9.878	0.000	0.000	0.000	0.000
217	A	231	LEU	0	0.017	-0.002	30.694	0.028	0.028	0.000	0.000	0.000	0.000
218	A	232	TRP	0	0.056	0.026	34.594	0.045	0.045	0.000	0.000	0.000	0.000
219	A	233	GLY	0	-0.023	-0.005	38.190	0.177	0.177	0.000	0.000	0.000	0.000
220	A	234	LYS	1	0.832	0.916	40.131	6.531	6.531	0.000	0.000	0.000	0.000
221	A	235	GLU	-1	-0.904	-0.952	40.679	-6.845	-6.845	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)