FMO DATABASE

FMODB ID: 895LY

Calculation Name: 3HTV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HTV

Chain ID: A

ChEMBL ID:

UniProt ID: P32718

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3694400.916115
FMO2-HF: Nuclear repulsion	3585363.867322
FMO2-HF: Total energy	-109037.048793
FMO2-MP2: Total energy	-109350.676584

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.
-174.275	-171.958	23.358	-12.311	-13.365	-0.135

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 : 0.842 / q_NPA : 0.905

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	HIS	0	0.006	0.009	1.807	-74.763	-76.157	23.188	-10.396	-11.399	-0.120
4	A	6	ASN	0	0.026	0.040	3.673	15.236	15.478	0.005	-0.055	-0.192	0.000
5	A	7	VAL	0	0.021	0.005	6.706	-2.834	-2.834	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.001	0.012	9.030	2.312	2.312	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.031	0.010	12.455	-1.146	-1.146	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.002	0.004	14.985	0.893	0.893	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.016	-0.021	17.720	-0.248	-0.248	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.873	-0.936	20.721	-12.111	-12.111	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.014	0.023	24.004	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.069	0.029	26.792	0.448	0.448	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.005	-0.005	29.382	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.056	-0.031	31.290	0.232	0.232	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.018	-0.018	26.541	-0.320	-0.320	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.037	0.033	22.887	0.213	0.213	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.773	0.890	20.905	12.298	12.298	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.029	-0.002	14.430	0.210	0.210	0.000	0.000	0.000	0.000
19	A	21	CYS	0	-0.043	-0.006	14.023	-0.415	-0.415	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.003	0.009	10.011	0.234	0.234	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.861	0.927	10.218	23.082	23.082	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.018	-0.037	4.975	2.514	2.514	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.013	0.004	6.826	3.949	3.949	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.890	-0.940	2.754	-75.580	-73.032	0.128	-1.490	-1.186	-0.018
25	A	27	GLY	0	-0.015	0.006	7.379	3.134	3.134	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.889	-0.921	6.982	-27.259	-27.259	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.018	-0.039	9.029	-0.328	-0.328	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.028	-0.003	4.974	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.011	-0.026	8.340	0.027	0.027	0.000	0.000	0.000	0.000
30	A	32	CYS	0	-0.020	-0.014	11.721	1.078	1.078	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.802	-0.859	15.498	-17.387	-17.387	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.833	0.888	18.438	12.884	12.884	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.838	0.925	19.282	16.114	16.114	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.844	0.895	24.276	10.291	10.291	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.019	-0.023	27.879	-0.184	-0.184	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.004	-0.003	29.157	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.783	-0.888	27.422	-10.216	-10.216	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.021	-0.002	24.490	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.004	-0.003	26.861	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.010	0.020	29.967	0.265	0.265	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.038	-0.007	26.660	0.288	0.288	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.040	0.026	29.724	0.036	0.036	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.000	-0.012	27.546	-0.406	-0.406	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.018	0.002	26.382	-0.432	-0.432	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.014	-0.001	25.051	-0.585	-0.585	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.006	0.021	24.116	-0.531	-0.531	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.021	-0.021	21.801	-0.604	-0.604	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.030	0.012	20.676	-0.829	-0.829	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.792	-0.862	19.384	-16.522	-16.522	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.057	-0.020	18.669	-0.597	-0.597	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.004	-0.008	15.221	-1.122	-1.122	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.797	-0.899	14.799	-21.021	-21.021	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.880	-0.927	14.040	-17.953	-17.953	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.035	-0.021	12.549	-2.612	-2.612	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.014	-0.008	10.433	-3.079	-3.079	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.750	0.827	9.522	14.732	14.732	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.824	0.927	8.639	22.950	22.950	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.013	-0.009	6.269	-1.328	-1.328	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.018	0.014	3.079	-8.293	-7.372	0.037	-0.370	-0.588	0.003
60	A	62	ALA	0	-0.006	-0.009	5.992	-6.644	-6.644	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.928	0.965	7.558	33.077	33.077	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.005	-0.001	9.521	-2.134	-2.134	0.000	0.000	0.000	0.000
63	A	65	HIS	0	-0.034	-0.036	9.398	2.743	2.743	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.051	0.009	13.810	1.399	1.399	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.024	-0.009	15.747	-1.328	-1.328	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.024	0.004	18.422	0.895	0.895	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.012	-0.011	20.540	-0.312	-0.312	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.006	-0.005	23.285	0.500	0.500	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.043	0.001	25.960	0.040	0.040	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.006	0.021	29.513	0.125	0.125	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.041	-0.039	32.751	0.361	0.361	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.014	0.013	33.316	-0.275	-0.275	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.016	-0.009	29.712	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.008	-0.037	33.127	0.088	0.088	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.848	0.911	32.088	9.386	9.386	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.826	-0.887	30.869	-10.261	-10.261	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.787	0.890	24.677	12.263	12.263	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.785	0.854	25.625	11.497	11.497	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.010	-0.001	29.766	0.113	0.113	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.007	0.007	29.926	0.044	0.044	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.032	-0.026	33.759	0.254	0.254	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.006	0.005	36.761	0.234	0.234	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.002	-0.009	36.838	-0.231	-0.231	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.013	0.035	33.634	0.087	0.087	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.026	-0.018	35.652	0.198	0.198	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.011	-0.013	30.876	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.045	-0.008	33.115	0.254	0.254	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.010	0.002	31.134	-0.223	-0.223	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.040	-0.057	35.383	0.384	0.384	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.023	-0.010	36.360	-0.201	-0.201	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.016	-0.013	37.103	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.820	-0.869	32.592	-9.475	-9.475	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.007	-0.006	31.841	-0.381	-0.381	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.007	0.003	33.091	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.846	-0.919	32.708	-10.095	-10.095	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.015	0.004	27.830	-0.330	-0.330	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.028	0.021	26.611	-0.415	-0.415	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.747	-0.861	25.867	-11.590	-11.590	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.826	0.913	26.809	9.656	9.656	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.002	0.008	23.192	-0.343	-0.343	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.763	-0.848	22.050	-13.822	-13.822	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.088	-0.061	22.096	-0.471	-0.471	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.072	-0.035	22.208	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.023	-0.026	18.057	-0.503	-0.503	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.084	-0.026	17.565	-0.735	-0.735	0.000	0.000	0.000	0.000
106	A	108	CYS	0	-0.038	-0.001	16.227	-0.916	-0.916	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.017	0.009	18.012	0.662	0.662	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.014	-0.007	19.717	-0.801	-0.801	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.793	-0.872	22.339	-12.964	-12.964	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.019	-0.004	23.818	-0.418	-0.418	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.019	-0.029	25.943	0.121	0.121	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.824	0.905	27.708	9.510	9.510	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.791	-0.906	28.141	-10.489	-10.489	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.026	-0.025	28.036	-0.399	-0.399	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.006	0.002	27.684	0.217	0.217	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.038	0.013	23.317	-0.373	-0.373	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.043	-0.035	24.192	-0.640	-0.640	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.006	0.011	26.215	-0.156	-0.156	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.007	-0.033	22.359	-0.085	-0.085	0.000	0.000	0.000	0.000
120	A	122	TRP	0	-0.044	-0.023	17.811	-0.833	-0.833	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.727	-0.843	22.844	-11.575	-11.575	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.015	0.010	24.865	0.165	0.165	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.024	0.017	18.879	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.886	-0.910	22.350	-14.101	-14.101	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.071	-0.058	23.477	0.404	0.404	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.870	0.937	20.858	14.523	14.523	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.008	0.008	25.144	0.263	0.263	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.016	-0.018	21.992	0.251	0.251	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.023	0.009	24.534	-0.305	-0.305	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.007	0.018	27.872	0.495	0.495	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.018	0.011	30.698	-0.236	-0.236	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.010	-0.009	29.831	0.246	0.246	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.007	0.005	32.798	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.013	0.001	32.089	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.006	-0.003	34.203	0.179	0.179	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.038	-0.053	29.497	0.016	0.016	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.008	0.012	35.354	0.115	0.115	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.055	0.017	37.060	-0.165	-0.165	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.024	-0.027	37.928	0.232	0.232	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.029	0.005	39.190	0.273	0.273	0.000	0.000	0.000	0.000
141	A	143	MET	0	0.008	0.010	39.430	-0.251	-0.251	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.044	0.035	36.058	0.017	0.017	0.000	0.000	0.000	0.000
143	A	145	PHE	0	0.000	0.013	35.899	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.018	0.005	31.679	-0.104	-0.104	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.013	0.014	32.591	0.148	0.148	0.000	0.000	0.000	0.000
146	A	148	TRP	0	-0.020	-0.014	22.686	-0.356	-0.356	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.005	-0.006	29.753	0.348	0.348	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.031	-0.024	29.390	-0.166	-0.166	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.053	0.043	25.528	-0.202	-0.202	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.000	0.003	24.229	-0.705	-0.705	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.006	0.007	25.010	0.520	0.520	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.003	-0.003	28.210	0.086	0.086	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.044	0.018	30.839	0.177	0.177	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.016	0.012	33.669	0.218	0.218	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.024	-0.011	35.904	-0.217	-0.217	0.000	0.000	0.000	0.000
156	A	158	HIS	0	0.049	0.008	37.230	-0.258	-0.258	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.003	0.010	33.847	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.000	-0.002	34.339	-0.173	-0.173	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.044	-0.014	36.286	0.230	0.230	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.006	-0.005	36.010	-0.256	-0.256	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.876	-0.925	37.326	-8.534	-8.534	0.000	0.000	0.000	0.000
162	A	185	GLU	-1	-0.829	-0.935	44.986	-7.098	-7.098	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.001	-0.005	45.807	-0.128	-0.128	0.000	0.000	0.000	0.000
164	A	187	ASN	0	-0.049	-0.042	48.312	0.096	0.096	0.000	0.000	0.000	0.000
165	A	188	CYS	0	-0.015	0.016	46.097	0.065	0.065	0.000	0.000	0.000	0.000
166	A	189	SER	0	0.087	0.049	42.740	-0.150	-0.150	0.000	0.000	0.000	0.000
167	A	190	GLY	0	0.069	0.023	41.823	0.147	0.147	0.000	0.000	0.000	0.000
168	A	191	MET	0	-0.026	0.011	42.831	0.202	0.202	0.000	0.000	0.000	0.000
169	A	192	ALA	0	-0.028	-0.005	44.872	0.183	0.183	0.000	0.000	0.000	0.000
170	A	193	LEU	0	0.002	0.004	43.904	0.152	0.152	0.000	0.000	0.000	0.000
171	A	194	ARG	1	0.824	0.893	44.684	7.131	7.131	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.894	0.932	47.260	6.642	6.642	0.000	0.000	0.000	0.000
173	A	196	TRP	0	0.028	0.023	50.370	0.095	0.095	0.000	0.000	0.000	0.000
174	A	197	TYR	0	-0.041	-0.040	49.250	0.104	0.104	0.000	0.000	0.000	0.000
175	A	198	GLU	-1	-0.785	-0.894	48.991	-6.607	-6.607	0.000	0.000	0.000	0.000
176	A	199	GLN	0	-0.061	-0.015	52.456	0.027	0.027	0.000	0.000	0.000	0.000
177	A	200	GLN	0	-0.022	-0.003	55.482	0.112	0.112	0.000	0.000	0.000	0.000
178	A	201	PRO	0	0.028	0.011	55.246	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.815	0.903	52.132	6.048	6.048	0.000	0.000	0.000	0.000
180	A	203	ASN	0	-0.001	-0.001	53.463	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	204	TYR	0	0.054	0.038	48.802	0.012	0.012	0.000	0.000	0.000	0.000
182	A	205	PRO	0	0.045	0.041	45.143	0.050	0.050	0.000	0.000	0.000	0.000
183	A	206	LEU	0	0.013	-0.001	44.215	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.900	0.946	37.322	8.258	8.258	0.000	0.000	0.000	0.000
185	A	208	ASP	-1	-0.806	-0.916	42.614	-7.640	-7.640	0.000	0.000	0.000	0.000
186	A	209	LEU	0	-0.023	-0.007	44.806	0.146	0.146	0.000	0.000	0.000	0.000
187	A	210	PHE	0	0.025	-0.006	43.695	0.147	0.147	0.000	0.000	0.000	0.000
188	A	211	VAL	0	-0.002	0.004	45.097	0.094	0.094	0.000	0.000	0.000	0.000
189	A	212	HIS	0	-0.018	-0.007	47.655	0.222	0.222	0.000	0.000	0.000	0.000
190	A	213	ALA	0	-0.028	-0.012	50.064	0.162	0.162	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.857	-0.931	48.559	-6.706	-6.706	0.000	0.000	0.000	0.000
192	A	215	ASN	0	-0.010	-0.007	50.093	0.075	0.075	0.000	0.000	0.000	0.000
193	A	216	ALA	0	0.015	0.023	53.177	0.153	0.153	0.000	0.000	0.000	0.000
194	A	217	PRO	0	0.039	0.001	53.894	-0.098	-0.098	0.000	0.000	0.000	0.000
195	A	218	PHE	0	-0.007	0.015	49.849	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	219	VAL	0	0.024	0.018	48.351	-0.099	-0.099	0.000	0.000	0.000	0.000
197	A	220	GLN	0	0.015	-0.003	49.784	-0.089	-0.089	0.000	0.000	0.000	0.000
198	A	221	SER	0	-0.026	-0.027	51.437	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	222	LEU	0	-0.062	-0.017	45.234	-0.050	-0.050	0.000	0.000	0.000	0.000
200	A	223	LEU	0	0.015	0.006	45.336	-0.139	-0.139	0.000	0.000	0.000	0.000
201	A	224	GLU	-1	-0.681	-0.833	47.346	-6.343	-6.343	0.000	0.000	0.000	0.000
202	A	225	ASN	0	-0.020	-0.010	49.082	0.039	0.039	0.000	0.000	0.000	0.000
203	A	226	ALA	0	0.035	0.011	43.627	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	227	ALA	0	0.019	0.020	44.568	-0.117	-0.117	0.000	0.000	0.000	0.000
205	A	228	ARG	1	0.844	0.917	46.138	6.188	6.188	0.000	0.000	0.000	0.000
206	A	229	ALA	0	0.019	0.029	44.312	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	230	ILE	0	0.029	0.010	40.526	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	231	ALA	0	0.030	0.019	42.771	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	232	THR	0	-0.068	-0.041	45.237	0.073	0.073	0.000	0.000	0.000	0.000
210	A	233	SER	0	-0.057	-0.039	40.706	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	234	ILE	0	0.038	0.003	40.290	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	235	ASN	0	-0.024	-0.028	42.175	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.043	-0.011	43.934	0.132	0.132	0.000	0.000	0.000	0.000
214	A	237	PHE	0	-0.019	-0.012	37.749	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.851	-0.893	39.902	-7.402	-7.402	0.000	0.000	0.000	0.000
216	A	239	PRO	0	-0.027	0.003	36.513	-0.101	-0.101	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.768	-0.883	34.088	-9.181	-9.181	0.000	0.000	0.000	0.000
218	A	241	ALA	0	-0.037	-0.020	32.993	0.072	0.072	0.000	0.000	0.000	0.000
219	A	242	VAL	0	0.013	0.000	35.106	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	243	ILE	0	-0.008	0.012	29.515	0.065	0.065	0.000	0.000	0.000	0.000
221	A	244	LEU	0	-0.002	-0.001	33.610	0.193	0.193	0.000	0.000	0.000	0.000
222	A	245	GLY	0	0.083	0.013	33.626	-0.192	-0.192	0.000	0.000	0.000	0.000
223	A	246	GLY	0	0.050	0.032	33.445	0.212	0.212	0.000	0.000	0.000	0.000
224	A	247	GLY	0	0.024	0.009	34.472	0.131	0.131	0.000	0.000	0.000	0.000
225	A	248	VAL	0	-0.048	-0.035	35.543	0.151	0.151	0.000	0.000	0.000	0.000
226	A	249	MET	0	-0.038	-0.010	36.712	0.167	0.167	0.000	0.000	0.000	0.000
227	A	250	ASP	-1	-0.831	-0.871	33.010	-9.821	-9.821	0.000	0.000	0.000	0.000
228	A	251	MET	0	-0.064	-0.016	36.302	0.068	0.068	0.000	0.000	0.000	0.000
229	A	252	PRO	0	-0.033	-0.024	39.478	0.009	0.009	0.000	0.000	0.000	0.000
230	A	253	ALA	0	0.010	-0.002	41.304	0.155	0.155	0.000	0.000	0.000	0.000
231	A	254	PHE	0	0.042	0.037	40.353	0.174	0.174	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.019	0.034	41.832	-0.161	-0.161	0.000	0.000	0.000	0.000
233	A	256	ARG	1	0.822	0.871	33.979	9.211	9.211	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.894	-0.942	41.407	-7.569	-7.569	0.000	0.000	0.000	0.000
235	A	258	THR	0	0.029	0.009	43.435	0.078	0.078	0.000	0.000	0.000	0.000
236	A	259	LEU	0	0.010	0.010	41.001	0.104	0.104	0.000	0.000	0.000	0.000
237	A	260	VAL	0	0.023	0.031	40.559	0.049	0.049	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.023	0.014	43.556	0.094	0.094	0.000	0.000	0.000	0.000
239	A	262	MET	0	-0.058	-0.030	47.157	0.088	0.088	0.000	0.000	0.000	0.000
240	A	263	THR	0	-0.014	-0.038	43.076	0.078	0.078	0.000	0.000	0.000	0.000
241	A	264	GLN	0	-0.007	-0.014	43.406	0.190	0.190	0.000	0.000	0.000	0.000
242	A	265	LYS	1	0.773	0.902	47.244	6.336	6.336	0.000	0.000	0.000	0.000
243	A	266	TYR	0	-0.050	-0.028	48.791	0.208	0.208	0.000	0.000	0.000	0.000
244	A	267	LEU	0	-0.016	0.024	44.025	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	268	ARG	1	0.824	0.884	45.803	7.073	7.073	0.000	0.000	0.000	0.000
246	A	269	ARG	1	0.868	0.919	48.218	6.163	6.163	0.000	0.000	0.000	0.000
247	A	270	PRO	0	0.018	0.012	49.198	0.129	0.129	0.000	0.000	0.000	0.000
248	A	271	LEU	0	0.026	0.024	44.352	-0.121	-0.121	0.000	0.000	0.000	0.000
249	A	272	PRO	0	0.066	0.024	42.736	0.163	0.163	0.000	0.000	0.000	0.000
250	A	273	HIS	0	-0.050	-0.035	43.612	-0.075	-0.075	0.000	0.000	0.000	0.000
251	A	274	GLN	0	-0.036	-0.027	44.881	-0.075	-0.075	0.000	0.000	0.000	0.000
252	A	275	VAL	0	-0.020	-0.008	39.833	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	276	VAL	0	-0.025	0.005	38.639	-0.220	-0.220	0.000	0.000	0.000	0.000
254	A	277	ARG	1	0.825	0.897	32.479	9.481	9.481	0.000	0.000	0.000	0.000
255	A	278	PHE	0	0.006	-0.003	35.963	-0.153	-0.153	0.000	0.000	0.000	0.000
256	A	279	ILE	0	0.014	0.011	30.690	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	280	ALA	0	-0.033	-0.011	33.529	0.175	0.175	0.000	0.000	0.000	0.000
258	A	281	ALA	0	-0.030	-0.022	30.335	-0.267	-0.267	0.000	0.000	0.000	0.000
259	A	282	SER	0	-0.029	-0.028	25.188	0.250	0.250	0.000	0.000	0.000	0.000
260	A	283	SER	0	-0.038	-0.028	27.181	-0.435	-0.435	0.000	0.000	0.000	0.000
261	A	284	SER	0	0.021	-0.009	23.665	0.081	0.081	0.000	0.000	0.000	0.000
262	A	285	ASP	-1	-0.803	-0.875	23.941	-12.988	-12.988	0.000	0.000	0.000	0.000
263	A	286	PHE	0	0.034	0.000	19.238	-0.110	-0.110	0.000	0.000	0.000	0.000
264	A	287	ASN	0	0.000	0.009	20.495	-1.155	-1.155	0.000	0.000	0.000	0.000
265	A	288	GLY	0	0.057	0.037	22.072	-0.148	-0.148	0.000	0.000	0.000	0.000
266	A	289	ALA	0	0.025	0.003	18.820	-0.173	-0.173	0.000	0.000	0.000	0.000
267	A	290	GLN	0	0.071	0.023	15.169	-1.643	-1.643	0.000	0.000	0.000	0.000
268	A	291	GLY	0	0.018	0.020	17.866	-0.560	-0.560	0.000	0.000	0.000	0.000
269	A	292	ALA	0	-0.038	-0.016	19.959	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	293	ALA	0	0.042	0.011	14.467	-0.234	-0.234	0.000	0.000	0.000	0.000
271	A	294	ILE	0	-0.017	-0.007	15.457	-1.033	-1.033	0.000	0.000	0.000	0.000
272	A	295	LEU	0	-0.028	-0.019	17.104	0.032	0.032	0.000	0.000	0.000	0.000
273	A	296	ALA	0	0.048	0.010	15.933	0.249	0.249	0.000	0.000	0.000	0.000
274	A	297	HIS	0	-0.090	-0.036	10.737	1.386	1.386	0.000	0.000	0.000	0.000
275	A	298	GLN	0	-0.018	-0.020	14.714	-0.038	-0.038	0.000	0.000	0.000	0.000
276	A	299	ARG	1	0.833	0.918	17.695	14.829	14.829	0.000	0.000	0.000	0.000
277	A	300	PHE	0	-0.007	0.004	15.539	0.641	0.641	0.000	0.000	0.000	0.000
278	A	301	LEU	0	-0.036	-0.006	10.338	-1.704	-1.704	0.000	0.000	0.000	0.000
279	A	302	PRO	0	0.008	0.018	12.277	1.313	1.313	0.000	0.000	0.000	0.000

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