FMO DATABASE

FMODB ID: 22YYR

Calculation Name: 2Q12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q12

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UKG1

Base Structure: X-ray

Registration Date: 2023-06-20

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2504021.095526
FMO2-HF: Nuclear repulsion	2402093.258612
FMO2-HF: Total energy	-101927.836914
FMO2-MP2: Total energy	-102219.214674

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:13:LEU)

Summations of interaction energy for fragment #1(A:13:LEU)

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.
-8.194	1.296	6.523	-4.664	-11.352	-0.015

Interaction energy analysis for fragmet #1(A:13:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : 0.007

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	15	ASP	-1	-0.857	-0.908	3.710	-2.570	0.695	-0.032	-1.707	-1.527	0.006
4	A	16	SER	0	0.011	-0.014	4.196	0.090	0.345	0.000	-0.043	-0.212	0.000
5	A	17	PRO	0	-0.033	-0.005	5.906	0.376	0.376	0.000	0.000	0.000	0.000
6	A	18	GLN	0	-0.018	-0.030	2.625	-1.909	0.307	0.986	-1.212	-1.990	-0.007
7	A	19	THR	0	-0.020	-0.027	2.400	-2.915	0.251	2.942	-2.183	-3.925	-0.011
8	A	20	ARG	1	0.958	0.964	3.063	0.891	-0.059	0.050	1.238	-0.338	0.000
9	A	21	SER	0	-0.051	-0.009	5.615	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	22	LEU	0	0.053	0.023	2.225	-1.075	-0.535	1.731	-0.357	-1.915	0.000
11	A	23	LEU	0	-0.025	-0.022	4.805	-0.271	-0.204	-0.001	-0.006	-0.061	0.000
12	A	24	GLY	0	0.002	0.006	6.794	-0.165	-0.165	0.000	0.000	0.000	0.000
13	A	25	VAL	0	0.062	0.039	7.977	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	26	PHE	0	-0.021	-0.021	6.320	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.800	-0.854	9.387	0.384	0.384	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.915	-0.960	12.094	0.481	0.481	0.000	0.000	0.000	0.000
17	A	29	ASP	-1	-0.800	-0.886	12.495	0.582	0.582	0.000	0.000	0.000	0.000
18	A	30	ALA	0	0.016	-0.005	13.347	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	31	THR	0	-0.059	-0.025	15.077	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	32	ALA	0	-0.019	-0.008	17.443	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	33	ILE	0	-0.036	-0.016	15.012	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	34	SER	0	0.015	-0.001	19.024	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	35	ASN	0	0.010	0.008	21.019	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	36	TYR	0	0.017	0.022	22.681	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	37	MET	0	0.000	-0.006	21.364	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.022	-0.022	23.998	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	39	GLN	0	-0.023	-0.010	26.587	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.013	-0.008	27.037	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	41	TYR	0	0.066	0.017	27.903	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	42	GLN	0	-0.012	-0.010	29.656	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	43	ALA	0	-0.049	-0.015	32.204	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	44	MET	0	0.014	0.005	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	45	HIS	0	-0.028	-0.029	33.706	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	46	ARG	1	0.933	0.967	35.445	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	47	ILE	0	-0.030	0.000	35.856	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	48	TYR	0	0.000	-0.003	36.998	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	49	ASP	-1	-0.832	-0.914	38.977	0.104	0.104	0.000	0.000	0.000	0.000
38	A	50	ALA	0	-0.008	-0.002	41.437	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	51	GLN	0	0.015	0.019	42.143	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	52	ASN	0	0.040	0.007	40.807	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.935	-0.963	44.837	0.068	0.068	0.000	0.000	0.000	0.000
42	A	54	LEU	0	-0.020	-0.007	46.989	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	55	SER	0	0.012	0.008	46.670	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.024	-0.007	49.158	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	57	ALA	0	0.026	0.013	51.093	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.028	-0.020	51.800	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.016	-0.006	53.377	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.020	-0.013	55.185	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	61	THR	0	0.002	-0.008	56.982	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	62	SER	0	-0.024	-0.038	58.312	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	63	LYS	1	0.849	0.894	59.238	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.005	-0.010	61.172	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.033	-0.001	62.104	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	LYS	1	0.842	0.924	61.356	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.925	-0.954	64.275	0.041	0.041	0.000	0.000	0.000	0.000
56	A	68	TYR	-1	-0.914	-0.944	67.560	0.034	0.034	0.000	0.000	0.000	0.000
57	A	69	GLU	-1	-0.734	-0.846	70.032	0.034	0.034	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.701	0.833	68.156	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.107	-0.038	69.493	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.829	0.904	73.585	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	73	PHE	0	0.076	0.037	73.131	0.000	0.000	0.000	0.000	0.000	0.000
62	A	74	PRO	0	-0.065	-0.050	79.024	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	75	LEU	0	0.012	0.016	82.799	0.000	0.000	0.000	0.000	0.000	0.000
64	A	76	GLY	0	-0.007	-0.010	82.625	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	77	GLY	0	-0.013	-0.006	78.384	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.759	-0.880	75.629	0.031	0.031	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.836	-0.905	76.251	0.030	0.030	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-1.082	-1.024	77.296	0.028	0.028	0.000	0.000	0.000	0.000
69	A	81	VAL	0	0.015	-0.012	76.058	0.001	0.001	0.000	0.000	0.000	0.000
70	A	82	MET	0	0.001	-0.005	73.473	0.001	0.001	0.000	0.000	0.000	0.000
71	A	83	SER	-1	-0.737	-0.865	72.074	0.035	0.035	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.102	-0.052	71.106	0.001	0.001	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.046	-0.027	69.716	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	LEU	0	0.017	-0.002	67.672	0.002	0.002	0.000	0.000	0.000	0.000
75	A	87	GLN	0	-0.008	0.000	66.323	0.003	0.003	0.000	0.000	0.000	0.000
76	A	88	GLN	0	-0.021	-0.010	65.789	0.001	0.001	0.000	0.000	0.000	0.000
77	A	89	PHE	0	0.014	0.002	63.160	0.002	0.002	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.030	-0.006	62.032	0.002	0.002	0.000	0.000	0.000	0.000
79	A	91	LYS	1	0.812	0.903	61.051	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.057	0.031	59.178	0.002	0.002	0.000	0.000	0.000	0.000
81	A	93	ILE	0	-0.001	-0.008	57.140	0.003	0.003	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.799	-0.872	56.358	0.051	0.051	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.864	-0.915	55.547	0.049	0.049	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.055	0.036	53.274	0.003	0.003	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.025	-0.003	51.817	0.003	0.003	0.000	0.000	0.000	0.000
86	A	98	SER	0	-0.125	-0.055	50.941	0.003	0.003	0.000	0.000	0.000	0.000
87	A	99	CYS	0	-0.011	-0.002	49.070	0.002	0.002	0.000	0.000	0.000	0.000
88	A	100	HIS	0	-0.001	-0.025	47.240	0.002	0.002	0.000	0.000	0.000	0.000
89	A	101	ALA	0	0.035	0.028	46.216	0.004	0.004	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.025	-0.011	44.822	0.003	0.003	0.000	0.000	0.000	0.000
91	A	103	LEU	0	0.004	0.007	41.263	0.005	0.005	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.005	-0.010	41.436	0.007	0.007	0.000	0.000	0.000	0.000
93	A	105	THR	0	-0.040	-0.028	40.758	0.004	0.004	0.000	0.000	0.000	0.000
94	A	106	GLN	0	0.010	0.007	39.162	0.002	0.002	0.000	0.000	0.000	0.000
95	A	107	LEU	0	-0.015	-0.010	37.168	0.008	0.008	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.012	0.016	35.914	0.009	0.009	0.000	0.000	0.000	0.000
97	A	109	ASP	-1	-0.916	-0.956	34.865	0.110	0.110	0.000	0.000	0.000	0.000
98	A	110	ALA	0	-0.055	-0.035	33.248	0.008	0.008	0.000	0.000	0.000	0.000
99	A	111	MET	0	-0.048	-0.011	32.098	0.010	0.010	0.000	0.000	0.000	0.000
100	A	112	MET	0	0.021	0.013	31.168	0.013	0.013	0.000	0.000	0.000	0.000
101	A	113	PHE	0	0.011	0.028	28.721	0.012	0.012	0.000	0.000	0.000	0.000
102	A	114	PRO	0	0.030	0.026	27.122	0.010	0.010	0.000	0.000	0.000	0.000
103	A	115	ILE	0	0.001	0.002	25.597	0.020	0.020	0.000	0.000	0.000	0.000
104	A	116	THR	0	-0.015	-0.029	26.592	0.010	0.010	0.000	0.000	0.000	0.000
105	A	117	GLN	0	-0.032	-0.009	24.394	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	PHE	0	0.036	0.005	18.594	0.017	0.017	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.838	0.913	22.153	-0.165	-0.165	0.000	0.000	0.000	0.000
108	A	120	GLU	-1	-0.821	-0.906	23.866	0.188	0.188	0.000	0.000	0.000	0.000
109	A	121	ARG	1	0.766	0.861	21.476	-0.248	-0.248	0.000	0.000	0.000	0.000
110	A	122	ASP	-1	-0.792	-0.868	18.606	0.311	0.311	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.041	0.023	18.554	0.033	0.033	0.000	0.000	0.000	0.000
112	A	124	LYS	1	0.964	1.003	19.805	-0.184	-0.184	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.929	-0.957	16.571	0.355	0.355	0.000	0.000	0.000	0.000
114	A	126	ILE	0	0.009	0.002	13.500	0.013	0.013	0.000	0.000	0.000	0.000
115	A	127	LEU	0	0.028	0.018	16.378	0.009	0.009	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.052	-0.043	18.986	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	129	LEU	0	-0.039	-0.020	14.090	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.866	0.943	14.921	-0.406	-0.406	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.890	-0.960	15.951	0.230	0.230	0.000	0.000	0.000	0.000
120	A	132	VAL	0	-0.046	-0.018	16.827	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	133	PHE	0	0.018	-0.002	11.399	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	134	GLN	0	0.012	0.021	15.267	0.000	0.000	0.000	0.000	0.000	0.000
123	A	135	ILE	0	0.016	0.006	17.656	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	136	ALA	0	-0.036	-0.006	16.116	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.045	-0.051	15.209	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	138	ASN	0	0.048	0.029	17.230	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.838	-0.902	20.572	0.049	0.049	0.000	0.000	0.000	0.000
128	A	140	HIS	0	-0.098	-0.065	16.771	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.869	-0.929	19.031	0.070	0.070	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.020	-0.002	21.357	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	143	ALA	0	-0.002	0.008	22.190	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	144	ILE	0	0.015	0.000	19.767	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	145	ASN	0	-0.034	-0.034	23.231	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.765	0.878	26.239	0.023	0.023	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.058	0.017	25.451	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.002	0.012	26.628	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	149	ARG	1	0.951	0.981	28.303	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	150	LEU	0	-0.016	-0.020	31.031	0.000	0.000	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.064	-0.037	29.608	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.876	0.945	29.892	0.026	0.026	0.000	0.000	0.000	0.000
141	A	153	LYS	1	0.854	0.924	34.680	0.034	0.034	0.000	0.000	0.000	0.000
142	A	154	ARG	1	0.998	1.007	36.776	0.034	0.034	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.788	-0.893	36.234	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	156	ASN	0	-0.018	-0.014	38.108	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.793	-0.914	35.200	-0.075	-0.075	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.899	0.960	33.970	0.037	0.037	0.000	0.000	0.000	0.000
147	A	159	VAL	0	0.015	-0.003	33.451	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.842	0.922	31.586	0.069	0.069	0.000	0.000	0.000	0.000
149	A	161	TYR	0	-0.007	-0.005	29.743	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	162	GLU	-1	-0.773	-0.851	28.571	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	163	VAL	0	0.013	0.013	27.609	0.001	0.001	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.027	-0.035	24.584	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.932	-0.954	23.775	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	166	ASP	-1	-0.842	-0.916	23.534	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.019	0.017	20.334	0.009	0.009	0.000	0.000	0.000	0.000
156	A	168	TYR	0	-0.020	-0.011	19.171	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	169	THR	0	0.003	-0.002	18.669	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	SER	0	0.010	-0.021	19.125	0.011	0.011	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.901	0.957	11.471	0.025	0.025	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.932	0.968	14.378	0.208	0.208	0.000	0.000	0.000	0.000
161	A	173	LYS	1	0.911	0.953	14.428	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	174	GLN	0	0.067	0.040	13.136	0.043	0.043	0.000	0.000	0.000	0.000
163	A	175	HIS	0	-0.006	0.005	7.040	0.133	0.133	0.000	0.000	0.000	0.000
164	A	176	GLN	0	0.006	-0.014	10.034	0.056	0.056	0.000	0.000	0.000	0.000
165	A	177	THR	0	-0.010	-0.014	11.897	0.061	0.061	0.000	0.000	0.000	0.000
166	A	178	MET	0	-0.004	0.017	6.128	0.046	0.046	0.000	0.000	0.000	0.000
167	A	179	MET	0	-0.010	-0.006	4.348	-0.009	0.088	-0.001	-0.007	-0.089	0.000
168	A	180	HIS	0	-0.004	-0.002	8.381	0.125	0.125	0.000	0.000	0.000	0.000
169	A	181	TYR	0	-0.026	-0.042	10.746	0.050	0.050	0.000	0.000	0.000	0.000
170	A	182	PHE	0	0.057	0.018	2.576	-0.826	0.008	0.848	-0.387	-1.295	-0.003
171	A	183	CYS	0	-0.022	-0.003	7.734	0.110	0.110	0.000	0.000	0.000	0.000
172	A	184	ALA	0	0.016	0.019	8.878	0.010	0.010	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.032	0.005	8.865	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	186	ASN	0	-0.025	-0.013	6.832	0.097	0.097	0.000	0.000	0.000	0.000
175	A	187	THR	0	-0.035	-0.035	8.850	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.009	-0.002	12.382	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.008	-0.018	10.619	-0.129	-0.129	0.000	0.000	0.000	0.000
178	A	190	TYR	0	-0.065	-0.032	10.692	-0.121	-0.121	0.000	0.000	0.000	0.000
179	A	191	LYS	1	0.846	0.912	15.685	-0.428	-0.428	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.876	0.954	15.249	-0.625	-0.625	0.000	0.000	0.000	0.000
181	A	193	LYS	1	0.928	0.965	15.851	-0.573	-0.573	0.000	0.000	0.000	0.000
182	A	194	ILE	0	0.026	0.008	19.314	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.037	0.017	21.543	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	196	LEU	0	-0.030	-0.007	21.580	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.029	-0.026	23.636	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.915	-0.957	25.688	0.189	0.189	0.000	0.000	0.000	0.000
187	A	199	PRO	0	0.002	0.016	26.873	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	200	LEU	0	-0.007	-0.005	28.296	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	201	LEU	0	-0.005	0.008	30.387	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.006	-0.005	31.874	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	203	TYR	0	-0.008	-0.015	33.686	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	204	MET	0	-0.001	-0.012	34.984	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	205	GLN	0	-0.020	-0.014	34.477	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.021	0.013	38.036	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	207	GLN	0	0.034	0.008	39.673	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	208	ILE	0	-0.050	-0.009	39.423	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	209	SER	0	-0.013	-0.010	42.196	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	210	PHE	0	-0.012	0.006	44.162	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	211	PHE	0	0.015	-0.001	43.787	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	212	LYS	1	0.765	0.877	46.516	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	213	MET	0	0.039	0.019	48.523	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.028	-0.003	49.937	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.070	-0.040	51.277	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	216	GLU	-1	-0.824	-0.896	51.448	0.061	0.061	0.000	0.000	0.000	0.000
205	A	217	ASN	0	-0.101	-0.044	54.427	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	218	LEU	0	-0.020	0.011	54.677	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	219	ASN	0	0.013	0.000	58.089	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.863	-0.945	60.768	0.042	0.042	0.000	0.000	0.000	0.000
209	A	221	GLN	0	-0.016	-0.004	64.065	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.004	0.004	60.279	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	223	GLU	-1	-0.881	-0.950	61.746	0.047	0.047	0.000	0.000	0.000	0.000
212	A	224	GLU	-1	-0.968	-0.975	64.955	0.034	0.034	0.000	0.000	0.000	0.000
213	A	225	PHE	0	-0.008	-0.007	65.890	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	226	LEU	0	0.006	-0.002	62.359	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	227	ALA	0	-0.001	0.006	67.042	0.000	0.000	0.000	0.000	0.000	0.000
216	A	228	ASN	0	-0.028	-0.013	69.558	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	229	ILE	0	0.010	0.016	68.521	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	230	GLY	0	0.002	0.008	70.037	0.000	0.000	0.000	0.000	0.000	0.000
219	A	231	THR	0	-0.070	-0.046	70.934	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	232	SER	0	-0.017	-0.024	73.809	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	233	VAL	0	0.016	0.011	70.642	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	234	GLN	0	-0.072	-0.045	72.361	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	235	ASN	0	-0.005	-0.010	76.170	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	236	VAL	0	0.096	0.064	76.619	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.900	0.951	71.674	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	238	ARG	1	0.934	0.972	78.382	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	239	GLU	-1	-0.923	-0.958	81.781	0.028	0.028	0.000	0.000	0.000	0.000
228	A	240	MET	0	-0.039	-0.014	79.002	0.000	0.000	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.947	-0.979	81.512	0.030	0.030	0.000	0.000	0.000	0.000
230	A	242	SER	0	-0.038	-0.016	83.947	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	243	ASP	-1	-0.899	-0.960	85.655	0.025	0.025	0.000	0.000	0.000	0.000
232	A	244	ILE	0	-0.021	-0.011	82.355	0.000	0.000	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.961	-0.977	86.924	0.025	0.025	0.000	0.000	0.000	0.000
234	A	246	THR	0	-0.010	0.000	90.109	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	247	MET	0	0.001	0.006	87.908	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	248	GLN	0	-0.031	-0.026	88.419	0.000	0.000	0.000	0.000	0.000	0.000
237	A	249	GLN	0	-0.035	-0.008	91.990	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.013	-0.023	93.508	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	251	ILE	0	-0.057	-0.031	90.143	0.000	0.000	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.922	-0.949	94.755	0.022	0.022	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.935	-0.963	97.736	0.020	0.020	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.060	-0.052	95.219	0.000	0.000	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.972	-0.976	97.406	0.021	0.021	0.000	0.000	0.000	0.000
244	A	256	VAL	0	-0.028	-0.006	99.445	0.000	0.000	0.000	0.000	0.000	0.000
245	A	257	ALA	0	-0.067	-0.038	101.787	0.000	0.000	0.000	0.000	0.000	0.000
246	A	258	SER	0	-0.117	-0.041	99.967	0.000	0.000	0.000	0.000	0.000	0.000
247	A	259	ASP	-1	-1.007	-0.994	102.071	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:LEU)