FMO DATABASE

FMODB ID: QVQNY

Calculation Name: 3SXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SXY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYS0

Base Structure: X-ray

Registration Date: 2023-09-24

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2408504.984252
FMO2-HF: Nuclear repulsion	2326899.974648
FMO2-HF: Total energy	-81605.009604
FMO2-MP2: Total energy	-81846.275017

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:10:ARG)

Summations of interaction energy for fragment #1(A:10:ARG)

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.
-64.219	-55.726	7.517	-5.854	-10.156	-0.035

Interaction energy analysis for fragmet #1(A:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.965 / q_NPA : 0.968

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	12	LYS	1	0.990	1.011	3.627	24.347	26.457	-0.013	-0.942	-1.155	0.003
4	A	13	VAL	0	0.031	0.009	2.378	-0.618	0.063	1.987	-1.019	-1.650	0.002
5	A	14	TYR	0	-0.024	-0.030	3.834	0.708	1.186	0.001	-0.167	-0.311	0.000
6	A	15	ASN	0	0.011	-0.014	5.562	1.383	1.383	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.014	0.018	7.812	1.393	1.393	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.001	-0.015	6.679	1.069	1.069	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.768	0.860	9.540	22.899	22.899	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.934	-0.953	11.527	-15.438	-15.438	0.000	0.000	0.000	0.000
11	A	20	MET	0	-0.039	-0.016	12.520	0.360	0.360	0.000	0.000	0.000	0.000
12	A	21	ILE	0	-0.013	-0.002	12.863	0.728	0.728	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.028	-0.006	15.419	0.751	0.751	0.000	0.000	0.000	0.000
14	A	23	ASN	0	-0.005	-0.001	17.213	0.673	0.673	0.000	0.000	0.000	0.000
15	A	24	HIS	0	-0.019	-0.003	18.799	0.585	0.585	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.846	-0.914	16.834	-14.041	-14.041	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.126	-0.065	13.186	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.926	0.963	17.653	11.741	11.741	0.000	0.000	0.000	0.000
19	A	28	LEU	0	0.051	0.009	20.073	-0.463	-0.463	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.059	0.035	21.019	0.437	0.437	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.930	-0.947	18.634	-13.427	-13.427	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.863	0.934	18.202	13.815	13.815	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.035	0.028	13.031	-0.242	-0.242	0.000	0.000	0.000	0.000
24	A	33	ASN	0	-0.071	-0.065	15.388	-0.958	-0.958	0.000	0.000	0.000	0.000
25	A	34	VAL	0	0.000	-0.011	9.685	-0.202	-0.202	0.000	0.000	0.000	0.000
26	A	35	ARG	1	0.970	0.975	11.848	17.160	17.160	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.834	-0.901	14.239	-14.036	-14.036	0.000	0.000	0.000	0.000
28	A	37	LEU	0	0.035	0.017	10.807	0.138	0.138	0.000	0.000	0.000	0.000
29	A	38	SER	0	-0.088	-0.057	10.265	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.909	-0.967	11.229	-15.933	-15.933	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.802	0.903	14.132	15.264	15.264	0.000	0.000	0.000	0.000
32	A	41	LEU	0	-0.027	-0.028	9.290	0.169	0.169	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.023	0.040	11.296	-0.152	-0.152	0.000	0.000	0.000	0.000
34	A	43	ILE	0	-0.064	-0.031	5.545	-1.077	-1.077	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.028	0.038	7.219	-0.412	-0.412	0.000	0.000	0.000	0.000
36	A	45	PHE	0	0.064	0.000	7.412	-1.824	-1.824	0.000	0.000	0.000	0.000
37	A	46	THR	0	0.020	0.006	4.472	1.556	1.631	-0.001	-0.007	-0.067	0.000
38	A	47	PRO	0	0.006	0.006	2.414	-6.871	-5.515	1.987	-0.998	-2.345	-0.003
39	A	48	VAL	0	0.066	0.045	3.190	-1.700	-1.145	0.009	-0.016	-0.548	-0.005
40	A	49	ARG	1	0.947	0.977	6.019	33.476	33.476	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.918	-0.981	2.392	-71.807	-68.780	3.547	-2.668	-3.906	-0.032
42	A	51	ALA	0	-0.002	0.007	3.769	0.876	1.070	0.001	-0.036	-0.159	0.000
43	A	52	LEU	0	0.037	0.024	5.334	2.832	2.849	-0.001	-0.001	-0.015	0.000
44	A	53	LEU	0	-0.023	-0.016	7.121	2.213	2.213	0.000	0.000	0.000	0.000
45	A	54	GLN	0	-0.037	-0.011	5.173	3.178	3.178	0.000	0.000	0.000	0.000
46	A	55	LEU	0	0.059	0.026	8.206	2.255	2.255	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.046	-0.026	10.765	1.897	1.897	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.121	-0.058	11.040	1.110	1.110	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.770	-0.843	10.875	-23.610	-23.610	0.000	0.000	0.000	0.000
50	A	59	GLY	0	-0.012	0.013	14.204	1.137	1.137	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.035	0.015	13.423	0.858	0.858	0.000	0.000	0.000	0.000
52	A	61	VAL	0	-0.016	-0.002	12.320	0.451	0.451	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.909	0.961	15.268	14.134	14.134	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.028	0.006	13.767	-0.324	-0.324	0.000	0.000	0.000	0.000
55	A	64	VAL	0	-0.008	0.010	17.064	0.569	0.569	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.034	-0.011	20.215	-0.146	-0.146	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.924	0.958	20.761	12.165	12.165	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.017	0.023	20.859	0.412	0.412	0.000	0.000	0.000	0.000
59	A	68	GLY	0	-0.045	-0.033	17.426	-0.212	-0.212	0.000	0.000	0.000	0.000
60	A	69	PHE	0	0.001	0.006	11.160	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.026	0.007	16.156	0.608	0.608	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.021	0.025	15.875	-0.981	-0.981	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.093	-0.055	17.511	0.624	0.624	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.853	-0.915	19.781	-11.790	-11.790	0.000	0.000	0.000	0.000
65	A	74	VAL	0	-0.024	-0.013	22.991	-0.386	-0.386	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.810	-0.919	25.298	-10.331	-10.331	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.751	-0.855	28.615	-8.790	-8.790	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.830	0.906	26.909	11.168	11.168	0.000	0.000	0.000	0.000
69	A	78	PHE	0	0.017	0.016	20.794	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	79	ILE	0	0.039	0.020	26.150	-0.274	-0.274	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.836	0.883	28.070	8.704	8.704	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.850	-0.899	26.399	-11.400	-11.400	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.037	-0.014	23.620	-0.388	-0.388	0.000	0.000	0.000	0.000
74	A	83	ILE	0	0.023	0.010	25.914	-0.092	-0.092	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.942	-0.967	29.189	-9.484	-9.484	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.010	-0.019	24.027	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.829	0.899	26.058	10.779	10.779	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.023	-0.007	27.827	0.184	0.184	0.000	0.000	0.000	0.000
79	A	88	MET	0	-0.015	-0.001	27.023	0.185	0.185	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.025	-0.010	22.464	0.017	0.017	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.712	-0.823	27.948	-10.582	-10.582	0.000	0.000	0.000	0.000
82	A	91	VAL	0	-0.007	-0.005	29.864	0.251	0.251	0.000	0.000	0.000	0.000
83	A	92	PHE	0	0.015	0.030	29.325	0.160	0.160	0.000	0.000	0.000	0.000
84	A	93	CYS	0	-0.057	-0.020	28.416	0.011	0.011	0.000	0.000	0.000	0.000
85	A	94	LEU	0	0.025	-0.001	31.121	0.145	0.145	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.914	-0.957	33.912	-7.971	-7.971	0.000	0.000	0.000	0.000
87	A	96	ASN	0	-0.079	-0.056	33.030	0.317	0.317	0.000	0.000	0.000	0.000
88	A	97	TYR	0	-0.032	0.001	29.776	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.031	0.032	33.956	-0.081	-0.081	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.847	-0.932	36.852	-7.843	-7.843	0.000	0.000	0.000	0.000
91	A	100	LYS	1	0.812	0.903	28.795	10.464	10.464	0.000	0.000	0.000	0.000
92	A	101	ILE	0	-0.025	-0.007	32.016	-0.111	-0.111	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.017	0.009	34.438	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	103	GLY	0	-0.011	0.004	37.473	0.152	0.152	0.000	0.000	0.000	0.000
95	A	104	SER	0	-0.094	-0.049	32.859	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	105	GLU	-1	-0.922	-0.975	33.419	-8.902	-8.902	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.764	-0.863	27.666	-10.836	-10.836	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.007	0.014	32.148	0.001	0.001	0.000	0.000	0.000	0.000
99	A	108	LEU	0	-0.007	-0.013	34.487	0.171	0.171	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.871	-0.915	31.139	-9.563	-9.563	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.028	-0.013	29.786	0.087	0.087	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.819	0.909	33.482	7.549	7.549	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.020	0.012	36.811	0.175	0.175	0.000	0.000	0.000	0.000
104	A	113	GLH	0	-0.098	-0.095	29.503	0.103	0.103	0.000	0.000	0.000	0.000
105	A	114	ILE	0	0.025	0.012	34.176	0.072	0.072	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.790	-0.874	36.491	-7.207	-7.207	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.867	-0.926	36.391	-7.679	-7.679	0.000	0.000	0.000	0.000
108	A	117	VAL	0	-0.011	-0.010	34.021	0.101	0.101	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.903	-0.951	37.259	-7.270	-7.270	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.768	0.903	39.401	7.628	7.628	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.077	-0.053	37.350	0.064	0.064	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.013	0.012	37.448	0.010	0.010	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.922	0.984	32.462	8.500	8.500	0.000	0.000	0.000	0.000
114	A	123	ARG	1	0.857	0.910	28.613	9.628	9.628	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.852	-0.952	28.138	-9.303	-9.303	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.018	-0.014	28.359	-0.259	-0.259	0.000	0.000	0.000	0.000
117	A	126	PHE	0	0.023	0.031	30.471	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.762	-0.863	25.956	-10.519	-10.519	0.000	0.000	0.000	0.000
119	A	128	ASP	-1	-0.822	-0.870	25.853	-11.091	-11.091	0.000	0.000	0.000	0.000
120	A	129	SER	0	0.001	-0.013	26.990	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.910	-0.973	28.166	-10.183	-10.183	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.853	-0.926	20.860	-13.712	-13.712	0.000	0.000	0.000	0.000
123	A	132	ARG	1	0.790	0.878	25.555	10.199	10.199	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.023	0.001	26.935	0.025	0.025	0.000	0.000	0.000	0.000
125	A	134	HIS	1	0.797	0.882	26.942	10.157	10.157	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.829	0.895	19.044	14.673	14.673	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.008	0.021	25.189	-0.244	-0.244	0.000	0.000	0.000	0.000
128	A	137	PHE	0	0.011	-0.013	27.945	0.047	0.047	0.000	0.000	0.000	0.000
129	A	138	ILE	0	0.024	0.007	23.467	0.042	0.042	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.865	0.922	23.652	11.872	11.872	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.006	0.004	25.503	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	141	SER	0	0.004	-0.020	25.929	0.150	0.150	0.000	0.000	0.000	0.000
133	A	142	GLY	0	-0.058	-0.023	24.928	0.165	0.165	0.000	0.000	0.000	0.000
134	A	143	ASN	0	0.000	0.008	22.795	-0.840	-0.840	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.838	-0.943	18.053	-15.370	-15.370	0.000	0.000	0.000	0.000
136	A	145	LEU	0	-0.038	0.005	18.071	-0.768	-0.768	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.015	-0.002	19.464	-0.424	-0.424	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.053	0.024	19.129	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	148	SER	0	-0.058	-0.028	15.342	-0.617	-0.617	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.038	-0.029	16.738	-0.534	-0.534	0.000	0.000	0.000	0.000
141	A	150	TYR	0	-0.006	-0.037	18.835	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.854	-0.907	15.917	-15.590	-15.590	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.869	0.919	11.529	23.495	23.495	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.034	-0.016	16.786	0.385	0.385	0.000	0.000	0.000	0.000
145	A	154	TRP	0	0.026	-0.002	19.682	0.736	0.736	0.000	0.000	0.000	0.000
146	A	155	ASP	-1	-0.756	-0.863	14.830	-18.281	-18.281	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.816	0.903	18.174	13.734	13.734	0.000	0.000	0.000	0.000
148	A	157	ILE	0	-0.016	-0.010	20.708	0.605	0.605	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.785	-0.882	19.925	-12.617	-12.617	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.059	-0.012	18.456	0.219	0.219	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.027	-0.030	21.229	0.357	0.357	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.828	0.897	22.556	12.414	12.414	0.000	0.000	0.000	0.000
153	A	162	HIS	0	-0.020	-0.012	24.937	0.288	0.288	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.001	0.010	27.579	0.320	0.320	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.012	0.005	28.756	0.619	0.619	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.858	-0.932	31.008	-8.513	-8.513	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.787	0.859	33.715	8.374	8.374	0.000	0.000	0.000	0.000
158	A	167	TYR	0	-0.015	-0.038	32.804	0.143	0.143	0.000	0.000	0.000	0.000
159	A	168	VAL	0	0.068	0.043	34.684	0.042	0.042	0.000	0.000	0.000	0.000
160	A	169	VAL	0	-0.037	-0.025	38.107	0.129	0.129	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.005	-0.004	33.783	0.079	0.079	0.000	0.000	0.000	0.000
162	A	171	ASN	0	-0.017	-0.012	35.859	-0.287	-0.287	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.973	0.992	36.787	7.110	7.110	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.768	-0.828	37.426	-8.002	-8.002	0.000	0.000	0.000	0.000
165	A	174	HIS	0	0.000	-0.001	31.927	-0.090	-0.090	0.000	0.000	0.000	0.000
166	A	175	LYS	1	0.878	0.938	36.757	7.082	7.082	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.817	-0.892	39.686	-6.900	-6.900	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.059	-0.027	34.987	0.023	0.023	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.024	0.001	35.041	0.003	0.003	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.860	-0.925	38.785	-7.048	-7.048	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.793	0.891	41.488	7.191	7.191	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.004	0.001	35.964	0.033	0.033	0.000	0.000	0.000	0.000
173	A	182	ILE	0	-0.032	-0.022	39.896	0.057	0.057	0.000	0.000	0.000	0.000
174	A	183	SER	0	-0.072	-0.037	42.166	0.161	0.161	0.000	0.000	0.000	0.000
175	A	184	GLY	0	-0.022	-0.010	43.555	0.138	0.138	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.894	-0.944	44.245	-6.909	-6.909	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.820	0.893	39.763	7.595	7.595	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.811	-0.913	41.234	-7.583	-7.583	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.078	0.048	42.714	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	189	ALA	0	-0.036	-0.018	38.877	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	190	ILE	0	0.009	0.001	37.324	-0.212	-0.212	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.979	-0.988	38.504	-7.180	-7.180	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.892	0.948	39.745	7.247	7.247	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.006	0.002	32.278	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	194	LYS	1	0.923	0.952	35.434	7.940	7.940	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.861	-0.916	36.896	-7.370	-7.370	0.000	0.000	0.000	0.000
187	A	196	HIS	1	0.852	0.921	31.980	8.911	8.911	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.009	0.004	30.447	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.980	0.985	33.682	8.116	8.116	0.000	0.000	0.000	0.000
190	A	199	ASN	0	-0.042	-0.028	36.232	0.097	0.097	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.026	-0.021	30.652	0.023	0.023	0.000	0.000	0.000	0.000
192	A	201	GLU	-1	-0.887	-0.909	32.302	-9.066	-9.066	0.000	0.000	0.000	0.000
193	A	202	ALA	0	-0.014	-0.002	33.332	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.843	-0.897	34.859	-7.949	-7.949	0.000	0.000	0.000	0.000
195	A	204	THR	0	-0.010	-0.029	29.220	-0.090	-0.090	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.054	-0.035	32.294	-0.101	-0.101	0.000	0.000	0.000	0.000
197	A	206	LYS	1	0.805	0.895	33.777	7.911	7.911	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.027	-0.004	33.222	0.318	0.318	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.018	0.021	29.332	-0.100	-0.100	0.000	0.000	0.000	0.000
200	A	209	TYR	0	-0.150	-0.090	32.453	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	210	THR	0	-0.031	-0.008	34.091	0.269	0.269	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)