FMO DATABASE

FMODB ID: 5N9QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2775650.45286
FMO2-HF: Nuclear repulsion	2686815.938193
FMO2-HF: Total energy	-88834.514666
FMO2-MP2: Total energy	-89093.587315

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.
-82.289	-77.076	0.985	-2.51	-3.688	-0.004

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 : 0.996 / q_NPA : 0.999

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	0.005	2.435	-1.659	3.364	0.986	-2.496	-3.512	-0.004
4	A	6	VAL	0	0.042	0.004	4.836	3.427	3.617	-0.001	-0.014	-0.176	0.000
5	A	7	GLU	-1	-0.844	-0.907	7.040	-24.617	-24.617	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.888	0.938	8.470	26.343	26.343	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.945	-0.962	8.515	-28.054	-28.054	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.056	-0.021	11.227	2.287	2.287	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.020	0.018	11.493	0.504	0.504	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.925	0.956	14.359	16.269	16.269	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.021	-0.012	14.278	-0.605	-0.605	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.017	0.008	20.272	0.330	0.330	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.042	-0.016	23.670	-0.281	-0.281	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.792	-0.859	25.534	-10.509	-10.509	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.026	-0.002	28.078	-0.275	-0.275	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.024	-0.027	30.179	0.288	0.288	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.033	-0.027	32.070	-0.140	-0.140	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.044	0.017	34.676	0.169	0.169	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.716	0.831	37.088	7.751	7.751	0.000	0.000	0.000	0.000
20	A	34	ALA	0	-0.014	-0.016	37.600	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	35	LYS	1	0.748	0.886	31.554	9.444	9.444	0.000	0.000	0.000	0.000
22	A	36	ILE	0	0.006	-0.014	36.666	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	37	GLN	0	0.001	0.006	33.485	-0.282	-0.282	0.000	0.000	0.000	0.000
24	A	38	VAL	0	-0.058	-0.021	33.704	0.282	0.282	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.860	-0.939	33.979	-8.764	-8.764	0.000	0.000	0.000	0.000
26	A	40	GLY	0	0.003	0.015	35.083	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	41	GLU	-1	-0.877	-0.932	33.326	-9.003	-9.003	0.000	0.000	0.000	0.000
28	A	42	LEU	0	-0.033	-0.023	31.761	0.308	0.308	0.000	0.000	0.000	0.000
29	A	43	MET	0	-0.036	-0.003	31.887	-0.281	-0.281	0.000	0.000	0.000	0.000
30	A	44	LEU	0	0.011	0.017	25.675	0.093	0.093	0.000	0.000	0.000	0.000
31	A	45	THR	0	0.006	-0.011	29.905	-0.130	-0.130	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.913	-0.972	28.453	-9.603	-9.603	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.036	-0.043	28.438	-0.208	-0.208	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.061	0.043	29.451	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.028	-0.007	29.128	0.065	0.065	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.878	-0.943	31.981	-7.940	-7.940	0.000	0.000	0.000	0.000
37	A	51	GLY	0	0.036	0.025	35.547	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.706	-0.833	32.492	-9.002	-9.002	0.000	0.000	0.000	0.000
39	A	53	GLU	-1	-0.906	-0.918	35.451	-7.576	-7.576	0.000	0.000	0.000	0.000
40	A	54	GLN	0	0.008	0.015	35.062	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	55	ALA	0	0.016	0.001	36.952	0.060	0.060	0.000	0.000	0.000	0.000
42	A	56	GLU	-1	-0.701	-0.808	38.605	-7.297	-7.297	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.782	0.865	38.329	7.216	7.216	0.000	0.000	0.000	0.000
44	A	58	LYS	1	0.840	0.880	37.516	7.413	7.413	0.000	0.000	0.000	0.000
45	A	59	VAL	0	-0.039	-0.002	32.754	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	60	HIS	0	0.074	0.042	32.505	-0.228	-0.228	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.026	0.001	28.829	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	62	GLY	0	-0.024	-0.009	28.110	-0.261	-0.261	0.000	0.000	0.000	0.000
49	A	63	PRO	0	0.082	0.041	27.191	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.849	-0.914	23.787	-11.531	-11.531	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.857	0.925	24.218	9.073	9.073	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.028	0.045	26.081	0.246	0.246	0.000	0.000	0.000	0.000
53	A	67	LEU	0	0.009	0.012	24.506	0.225	0.225	0.000	0.000	0.000	0.000
54	A	68	CYS	0	-0.033	-0.011	24.528	-0.521	-0.521	0.000	0.000	0.000	0.000
55	A	69	HIS	0	0.082	0.056	21.434	0.336	0.336	0.000	0.000	0.000	0.000
56	A	70	TYR	0	-0.028	-0.026	23.664	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	71	PRO	0	-0.022	0.001	20.673	0.177	0.177	0.000	0.000	0.000	0.000
58	A	72	ARG	1	0.845	0.883	23.155	12.083	12.083	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.844	-0.924	20.834	-14.307	-14.307	0.000	0.000	0.000	0.000
60	A	74	HIS	1	0.703	0.819	21.139	13.710	13.710	0.000	0.000	0.000	0.000
61	A	75	TYR	0	0.030	-0.009	26.094	0.350	0.350	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.002	0.016	26.630	0.333	0.333	0.000	0.000	0.000	0.000
63	A	77	TYR	0	-0.133	-0.101	27.093	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	78	TRP	0	0.048	0.000	28.036	0.220	0.220	0.000	0.000	0.000	0.000
65	A	79	ALA	0	0.042	0.024	31.741	0.294	0.294	0.000	0.000	0.000	0.000
66	A	80	ARG	1	0.896	0.947	28.261	10.972	10.972	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.892	-0.918	31.440	-9.866	-9.866	0.000	0.000	0.000	0.000
68	A	82	PHE	0	-0.044	-0.025	34.105	0.182	0.182	0.000	0.000	0.000	0.000
69	A	83	PRO	0	0.007	0.008	37.415	0.039	0.039	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.932	-0.979	39.099	-7.439	-7.439	0.000	0.000	0.000	0.000
71	A	85	GLN	0	-0.036	-0.002	39.025	0.153	0.153	0.000	0.000	0.000	0.000
72	A	86	ALA	0	-0.001	-0.006	37.117	-0.195	-0.195	0.000	0.000	0.000	0.000
73	A	87	GLU	-1	-0.911	-0.966	36.984	-7.865	-7.865	0.000	0.000	0.000	0.000
74	A	88	LEU	0	-0.012	0.000	37.887	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	89	PHE	0	-0.066	-0.034	32.713	-0.280	-0.280	0.000	0.000	0.000	0.000
76	A	90	VAL	0	0.003	0.005	32.924	-0.252	-0.252	0.000	0.000	0.000	0.000
77	A	91	ALA	0	-0.005	0.033	29.969	0.045	0.045	0.000	0.000	0.000	0.000
78	A	92	PRO	0	-0.029	-0.006	31.416	0.215	0.215	0.000	0.000	0.000	0.000
79	A	93	ALA	0	0.035	0.011	32.438	0.073	0.073	0.000	0.000	0.000	0.000
80	A	94	PHE	0	-0.003	-0.010	29.426	0.136	0.136	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.009	-0.012	30.678	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	96	GLU	-1	-0.828	-0.907	27.107	-10.454	-10.454	0.000	0.000	0.000	0.000
83	A	97	ASN	0	-0.036	-0.041	27.532	0.138	0.138	0.000	0.000	0.000	0.000
84	A	98	LEU	0	-0.003	0.008	23.447	0.115	0.115	0.000	0.000	0.000	0.000
85	A	99	SER	0	0.021	0.010	25.399	-0.221	-0.221	0.000	0.000	0.000	0.000
86	A	100	THR	0	0.056	0.025	21.324	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.830	-0.882	22.431	-12.317	-12.317	0.000	0.000	0.000	0.000
88	A	102	GLY	0	-0.001	-0.011	18.604	-0.289	-0.289	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.026	0.000	15.260	-1.360	-1.360	0.000	0.000	0.000	0.000
90	A	104	THR	0	0.012	-0.016	16.000	0.818	0.818	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.696	-0.848	15.606	-15.406	-15.406	0.000	0.000	0.000	0.000
92	A	106	SER	0	0.004	0.000	13.781	-0.127	-0.127	0.000	0.000	0.000	0.000
93	A	107	ASN	0	-0.062	-0.023	11.011	-1.129	-1.129	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.038	0.041	11.548	-1.081	-1.081	0.000	0.000	0.000	0.000
95	A	109	TYR	0	-0.055	-0.040	6.924	-1.219	-1.219	0.000	0.000	0.000	0.000
96	A	110	MET	0	-0.034	-0.002	11.146	1.427	1.427	0.000	0.000	0.000	0.000
97	A	111	GLY	0	0.057	0.046	11.622	-1.136	-1.136	0.000	0.000	0.000	0.000
98	A	112	ASP	-1	-0.749	-0.835	10.401	-24.210	-24.210	0.000	0.000	0.000	0.000
99	A	113	ILE	0	-0.001	-0.001	12.837	1.507	1.507	0.000	0.000	0.000	0.000
100	A	114	PHE	0	0.024	-0.004	14.753	-1.140	-1.140	0.000	0.000	0.000	0.000
101	A	115	ARG	1	0.866	0.906	17.382	15.044	15.044	0.000	0.000	0.000	0.000
102	A	116	TRP	0	-0.011	-0.020	20.201	-0.350	-0.350	0.000	0.000	0.000	0.000
103	A	117	GLY	0	0.041	0.033	23.319	0.461	0.461	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.962	-0.987	25.354	-10.585	-10.585	0.000	0.000	0.000	0.000
105	A	119	ALA	0	-0.055	-0.018	25.165	0.060	0.060	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.024	-0.019	19.456	-0.623	-0.623	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.004	0.012	19.606	0.551	0.551	0.000	0.000	0.000	0.000
108	A	122	GLN	0	-0.016	-0.021	14.743	-0.162	-0.162	0.000	0.000	0.000	0.000
109	A	123	VAL	0	-0.047	0.008	15.232	0.848	0.848	0.000	0.000	0.000	0.000
110	A	124	SER	0	0.021	0.000	16.735	-0.433	-0.433	0.000	0.000	0.000	0.000
111	A	125	GLN	0	-0.008	-0.010	19.026	0.425	0.425	0.000	0.000	0.000	0.000
112	A	126	PRO	0	0.061	0.045	18.308	0.043	0.043	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.819	0.919	20.553	11.035	11.035	0.000	0.000	0.000	0.000
114	A	128	SER	0	-0.005	-0.027	24.178	-0.238	-0.238	0.000	0.000	0.000	0.000
115	A	129	PRO	0	-0.010	0.027	26.528	0.388	0.388	0.000	0.000	0.000	0.000
116	A	130	CYS	0	-0.032	-0.027	29.375	0.246	0.246	0.000	0.000	0.000	0.000
117	A	131	TYR	0	0.087	0.042	32.847	0.078	0.078	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.883	0.936	36.104	7.968	7.968	0.000	0.000	0.000	0.000
119	A	133	LEU	0	0.028	0.009	31.020	0.113	0.113	0.000	0.000	0.000	0.000
120	A	134	ASN	0	0.027	0.014	35.656	-0.159	-0.159	0.000	0.000	0.000	0.000
121	A	135	TYR	0	-0.028	-0.024	38.001	0.140	0.140	0.000	0.000	0.000	0.000
122	A	136	HIS	0	-0.086	-0.018	36.271	0.271	0.271	0.000	0.000	0.000	0.000
123	A	137	PHE	0	0.010	-0.006	33.203	0.026	0.026	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.933	-0.954	38.675	-7.044	-7.044	0.000	0.000	0.000	0.000
125	A	139	ILE	0	0.007	0.027	36.634	0.025	0.025	0.000	0.000	0.000	0.000
126	A	140	SER	0	-0.001	-0.018	38.355	-0.094	-0.094	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.912	-0.962	36.364	-8.459	-8.459	0.000	0.000	0.000	0.000
128	A	142	ILE	0	0.064	0.045	32.624	-0.320	-0.320	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.025	-0.013	31.778	-0.395	-0.395	0.000	0.000	0.000	0.000
130	A	144	GLN	0	-0.025	-0.018	30.706	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	145	LEU	0	0.054	0.031	30.326	-0.447	-0.447	0.000	0.000	0.000	0.000
132	A	146	MET	0	-0.024	-0.009	27.485	-0.332	-0.332	0.000	0.000	0.000	0.000
133	A	147	GLN	0	0.062	0.040	26.175	-0.376	-0.376	0.000	0.000	0.000	0.000
134	A	148	ASN	0	0.006	0.014	25.537	-0.503	-0.503	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.037	-0.017	25.400	-0.480	-0.480	0.000	0.000	0.000	0.000
136	A	150	GLY	0	0.003	0.009	21.966	-0.615	-0.615	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.840	0.947	21.779	12.216	12.216	0.000	0.000	0.000	0.000
138	A	152	VAL	0	-0.026	-0.010	21.987	0.624	0.624	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.057	0.029	21.680	0.431	0.431	0.000	0.000	0.000	0.000
140	A	154	TRP	0	-0.058	-0.047	18.765	-0.266	-0.266	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.037	-0.014	21.110	0.481	0.481	0.000	0.000	0.000	0.000
142	A	156	TYR	0	0.010	-0.020	18.071	-0.947	-0.947	0.000	0.000	0.000	0.000
143	A	157	SER	0	-0.007	0.002	20.878	0.491	0.491	0.000	0.000	0.000	0.000
144	A	158	VAL	0	0.008	-0.006	22.000	-0.479	-0.479	0.000	0.000	0.000	0.000
145	A	159	ILE	0	-0.061	-0.027	19.256	0.260	0.260	0.000	0.000	0.000	0.000
146	A	160	ALA	0	-0.009	-0.019	22.752	0.331	0.331	0.000	0.000	0.000	0.000
147	A	161	PRO	0	-0.003	-0.002	25.248	-0.142	-0.142	0.000	0.000	0.000	0.000
148	A	162	GLY	0	0.042	0.016	28.301	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.864	0.919	29.660	8.649	8.649	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.010	0.017	26.816	-0.346	-0.346	0.000	0.000	0.000	0.000
151	A	165	SER	0	-0.007	-0.058	28.538	0.293	0.293	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.036	0.028	28.490	-0.395	-0.395	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.866	-0.897	28.990	-9.894	-9.894	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.057	-0.014	25.938	-0.325	-0.325	0.000	0.000	0.000	0.000
155	A	169	PRO	0	-0.014	-0.008	21.663	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	170	LEU	0	0.005	0.000	19.421	-0.102	-0.102	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.823	-0.907	17.545	-15.289	-15.289	0.000	0.000	0.000	0.000
158	A	172	LEU	0	-0.068	-0.004	10.102	0.131	0.131	0.000	0.000	0.000	0.000
159	A	173	VAL	0	-0.027	-0.022	13.820	-0.494	-0.494	0.000	0.000	0.000	0.000
160	A	174	SER	0	-0.049	-0.025	10.840	-0.111	-0.111	0.000	0.000	0.000	0.000
161	A	175	ARG	1	0.767	0.844	6.078	29.245	29.245	0.000	0.000	0.000	0.000
162	A	176	VAL	0	-0.004	-0.005	7.506	-1.377	-1.377	0.000	0.000	0.000	0.000
163	A	177	SER	0	-0.056	-0.051	7.887	1.429	1.429	0.000	0.000	0.000	0.000
164	A	178	ASP	-1	-0.872	-0.931	5.604	-27.660	-27.660	0.000	0.000	0.000	0.000
165	A	179	VAL	0	0.006	0.009	6.840	0.673	0.673	0.000	0.000	0.000	0.000
166	A	180	THR	0	0.002	-0.019	9.905	1.077	1.077	0.000	0.000	0.000	0.000
167	A	181	VAL	0	0.040	0.007	11.778	1.269	1.269	0.000	0.000	0.000	0.000
168	A	182	GLN	0	-0.001	-0.002	14.943	0.132	0.132	0.000	0.000	0.000	0.000
169	A	183	GLU	-1	-0.746	-0.837	10.983	-22.035	-22.035	0.000	0.000	0.000	0.000
170	A	184	ALA	0	0.010	0.005	15.264	0.942	0.942	0.000	0.000	0.000	0.000
171	A	185	ALA	0	0.001	-0.003	16.984	0.871	0.871	0.000	0.000	0.000	0.000
172	A	186	ALA	0	0.026	0.008	18.251	0.730	0.730	0.000	0.000	0.000	0.000
173	A	187	ILE	0	-0.008	-0.020	15.539	0.679	0.679	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.032	-0.019	19.922	0.646	0.646	0.000	0.000	0.000	0.000
175	A	189	TRP	0	-0.046	-0.043	22.681	0.537	0.537	0.000	0.000	0.000	0.000
176	A	190	HIS	0	-0.046	-0.024	22.320	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	191	MET	0	-0.062	0.010	20.727	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	192	PRO	0	0.001	-0.001	23.780	0.324	0.324	0.000	0.000	0.000	0.000
179	A	193	PHE	0	-0.023	-0.019	24.588	-0.338	-0.338	0.000	0.000	0.000	0.000
180	A	194	ASP	-1	-0.780	-0.893	20.395	-13.406	-13.406	0.000	0.000	0.000	0.000
181	A	195	ASP	-1	-0.824	-0.887	22.180	-11.641	-11.641	0.000	0.000	0.000	0.000
182	A	196	ASP	-1	-0.864	-0.918	18.623	-13.538	-13.538	0.000	0.000	0.000	0.000
183	A	197	GLN	0	-0.036	-0.034	15.706	-1.602	-1.602	0.000	0.000	0.000	0.000
184	A	198	TYR	0	-0.008	-0.011	17.711	-0.166	-0.166	0.000	0.000	0.000	0.000
185	A	199	HIS	0	-0.002	0.004	16.786	0.456	0.456	0.000	0.000	0.000	0.000
186	A	200	ARG	1	0.800	0.896	9.284	21.578	21.578	0.000	0.000	0.000	0.000
187	A	201	LEU	0	0.004	-0.004	14.463	-0.500	-0.500	0.000	0.000	0.000	0.000
188	A	202	LEU	0	-0.080	-0.048	16.265	0.016	0.016	0.000	0.000	0.000	0.000
189	A	203	SER	0	-0.051	-0.024	13.880	0.414	0.414	0.000	0.000	0.000	0.000
190	A	204	ALA	0	-0.039	-0.004	12.369	-0.822	-0.822	0.000	0.000	0.000	0.000
191	A	205	ALA	0	0.020	0.000	12.557	1.069	1.069	0.000	0.000	0.000	0.000
192	A	206	GLY	0	0.037	0.011	14.288	-0.247	-0.247	0.000	0.000	0.000	0.000
193	A	207	LEU	0	-0.052	0.003	17.130	0.576	0.576	0.000	0.000	0.000	0.000
194	A	208	SER	0	-0.001	-0.011	18.634	0.588	0.588	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.895	0.919	22.245	11.091	11.091	0.000	0.000	0.000	0.000
196	A	210	SER	0	-0.068	-0.030	24.964	0.160	0.160	0.000	0.000	0.000	0.000
197	A	211	TRP	0	0.092	0.039	20.064	0.094	0.094	0.000	0.000	0.000	0.000
198	A	212	THR	0	0.033	0.015	21.990	-0.114	-0.114	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.912	0.963	23.066	9.207	9.207	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.049	-0.026	25.301	0.339	0.339	0.000	0.000	0.000	0.000
201	A	215	MET	0	0.057	0.043	20.823	0.187	0.187	0.000	0.000	0.000	0.000
202	A	216	GLN	0	0.038	0.005	23.977	0.130	0.130	0.000	0.000	0.000	0.000
203	A	217	LYS	1	0.867	0.917	25.689	9.108	9.108	0.000	0.000	0.000	0.000
204	A	218	ARG	1	0.773	0.877	24.703	11.319	11.319	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.806	0.870	21.518	12.129	12.129	0.000	0.000	0.000	0.000
206	A	220	LEU	0	-0.055	-0.019	26.814	0.246	0.246	0.000	0.000	0.000	0.000
207	A	221	SER	0	-0.096	-0.053	30.267	0.274	0.274	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.030	0.021	29.790	0.249	0.249	0.000	0.000	0.000	0.000
209	A	223	LYS	1	0.885	0.930	30.614	8.292	8.292	0.000	0.000	0.000	0.000
210	A	224	ILE	0	0.043	0.028	26.823	-0.158	-0.158	0.000	0.000	0.000	0.000
211	A	225	GLU	-1	-0.851	-0.894	28.115	-9.918	-9.918	0.000	0.000	0.000	0.000
212	A	226	ASP	-1	-0.799	-0.891	31.231	-8.393	-8.393	0.000	0.000	0.000	0.000
213	A	227	PHE	0	-0.015	-0.016	27.510	-0.056	-0.056	0.000	0.000	0.000	0.000
214	A	228	SER	0	-0.010	-0.026	32.822	0.010	0.010	0.000	0.000	0.000	0.000
215	A	229	ARG	1	0.938	0.964	36.346	7.427	7.427	0.000	0.000	0.000	0.000
216	A	230	ARG	1	0.831	0.928	28.756	10.076	10.076	0.000	0.000	0.000	0.000
217	A	231	LEU	0	0.020	-0.001	30.347	0.023	0.023	0.000	0.000	0.000	0.000
218	A	232	TRP	0	0.038	0.005	34.298	0.063	0.063	0.000	0.000	0.000	0.000
219	A	233	GLY	0	-0.003	0.006	37.829	0.179	0.179	0.000	0.000	0.000	0.000
220	A	234	LYS	1	0.827	0.912	39.765	6.614	6.614	0.000	0.000	0.000	0.000
221	A	235	GLU	-1	-0.906	-0.949	40.055	-6.862	-6.862	0.000	0.000	0.000	0.000

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