FMO DATABASE

FMODB ID: 9M8G2

Calculation Name: 1O4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O4U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1X8

Base Structure: X-ray

Registration Date: 2023-09-27

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	265
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3251779.401986
FMO2-HF: Nuclear repulsion	3148884.732034
FMO2-HF: Total energy	-102894.669952
FMO2-MP2: Total energy	-103194.349575

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:1:MET)

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

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.
-19.653	-11.84	3.841	-3.451	-8.202	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.016

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	3	LYS	1	0.969	0.976	3.753	-4.573	-2.899	-0.001	-0.750	-0.924	0.003
4	A	4	ILE	0	-0.004	0.003	2.528	-3.053	-1.089	1.360	-0.931	-2.392	0.004
5	A	5	LEU	0	0.060	0.017	3.235	-1.540	-0.382	0.058	-0.389	-0.827	0.000
6	A	6	ASP	-1	-0.862	-0.932	5.935	0.858	0.858	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.064	-0.010	7.557	-0.226	-0.226	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.014	0.025	7.783	-0.307	-0.307	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.010	-0.003	9.546	-0.268	-0.268	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.110	-0.069	11.796	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.052	0.013	11.572	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.039	0.022	14.238	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.848	0.912	15.948	-0.425	-0.425	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-1.012	-0.999	17.599	0.503	0.503	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.836	-0.905	18.951	0.204	0.204	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.837	-0.863	20.310	0.170	0.170	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.059	0.043	21.614	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.800	0.871	22.661	-0.145	-0.145	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.008	-0.015	24.849	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.719	-0.818	24.350	0.103	0.103	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.046	-0.051	26.156	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.011	0.007	28.895	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.053	-0.002	25.608	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.027	-0.010	27.564	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.057	-0.041	28.606	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.023	0.022	27.887	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.897	0.967	26.142	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.046	-0.016	26.760	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.033	-0.009	27.832	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.040	-0.012	24.528	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.046	-0.024	24.318	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.087	0.061	22.778	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.036	-0.029	20.912	0.025	0.025	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.034	0.028	20.603	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.003	0.002	14.222	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.017	-0.010	18.729	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.034	0.018	18.076	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.825	0.894	20.471	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.036	-0.023	21.473	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.895	-0.942	22.083	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.008	0.011	23.294	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.025	-0.008	17.406	0.029	0.029	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.001	0.014	14.314	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.004	0.017	12.730	0.052	0.052	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.003	-0.018	9.506	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.026	0.005	6.249	0.228	0.228	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.034	0.000	7.262	0.144	0.144	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.893	-0.944	2.623	-8.109	-6.795	0.630	-0.746	-1.198	-0.007
49	A	49	VAL	0	-0.022	-0.019	3.205	-0.515	0.150	0.046	-0.119	-0.591	0.000
50	A	50	SER	0	0.008	-0.012	4.671	0.568	0.615	-0.001	-0.007	-0.039	0.000
51	A	51	ARG	1	0.881	0.934	6.251	2.444	2.444	0.000	0.000	0.000	0.000
52	A	52	MET	0	0.028	0.009	2.599	-0.645	0.346	1.749	-0.509	-2.231	-0.003
53	A	53	PHE	0	-0.021	-0.007	6.882	0.225	0.225	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.002	-0.003	8.850	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.928	-0.956	8.664	-1.176	-1.176	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.798	0.883	7.418	-0.400	-0.400	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.013	0.003	10.164	0.088	0.088	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.068	-0.013	13.249	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.102	-0.047	14.479	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.020	0.015	14.566	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.002	-0.013	12.880	0.016	0.016	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.777	0.888	14.578	0.265	0.265	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.038	-0.004	11.206	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.110	-0.070	14.604	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.048	0.033	13.420	0.065	0.065	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.955	-0.976	11.403	-1.072	-1.072	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.817	-0.921	6.876	-1.657	-1.657	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.018	0.011	9.774	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.868	-0.922	12.630	-0.424	-0.424	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.063	-0.064	15.416	0.039	0.039	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.031	-0.015	16.569	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.909	-0.953	20.388	-0.145	-0.145	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.006	-0.014	24.148	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.072	-0.021	23.190	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.011	0.001	23.062	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.024	-0.010	20.054	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.042	0.031	14.639	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.029	0.014	15.819	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.878	-0.907	16.861	-0.231	-0.231	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.003	-0.004	15.340	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.841	-0.937	18.127	-0.132	-0.132	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.030	0.022	19.080	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.037	-0.045	21.101	0.034	0.034	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.042	-0.005	21.812	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.091	-0.061	21.691	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.872	0.915	16.644	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.012	0.012	18.544	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.013	0.004	19.637	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.007	-0.005	18.483	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.021	-0.003	15.483	0.052	0.052	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.912	-0.954	16.246	0.071	0.071	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.876	0.915	17.441	-0.208	-0.208	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.022	0.015	12.642	0.048	0.048	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.011	0.002	11.963	0.054	0.054	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.004	0.008	13.400	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.019	-0.014	15.771	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.011	-0.012	9.061	0.064	0.064	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.010	0.013	10.887	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.035	0.004	12.696	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.034	-0.006	13.889	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.035	0.005	7.245	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.111	0.055	11.695	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.014	-0.003	14.592	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.038	-0.004	14.136	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.018	0.027	12.948	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.014	-0.014	15.015	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.060	-0.036	18.397	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.039	-0.042	16.458	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.833	0.926	15.372	0.296	0.296	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.911	0.938	19.706	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.022	-0.019	22.039	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.019	0.008	20.705	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.949	-0.973	22.699	-0.128	-0.128	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.747	0.864	25.266	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.054	-0.020	24.613	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.810	0.884	27.516	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.099	-0.057	28.504	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.043	0.046	26.987	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.828	0.905	21.642	0.018	0.018	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.027	0.024	19.490	0.024	0.024	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.068	0.033	18.518	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.026	0.014	16.775	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.046	0.022	18.837	0.048	0.048	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.838	0.887	18.388	-0.269	-0.269	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.823	0.904	19.462	-0.217	-0.217	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.001	0.006	14.566	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.036	0.021	16.822	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.014	0.002	15.766	0.119	0.119	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.013	0.012	13.236	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.043	0.007	11.277	0.289	0.289	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.031	0.017	11.832	0.017	0.017	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.027	-0.023	6.515	-0.094	-0.094	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.036	0.011	7.332	0.090	0.090	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.009	0.000	9.502	-0.261	-0.261	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.862	0.917	11.107	-0.751	-0.751	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	0.011	4.816	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.042	0.018	8.578	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.020	-0.009	10.806	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.020	0.022	10.011	-0.065	-0.065	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.006	-0.011	5.964	0.244	0.244	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.031	0.012	11.381	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.039	-0.009	14.874	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.024	-0.014	15.817	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-1.020	-0.998	14.253	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	153	CYM	-1	-0.812	-0.856	17.692	0.290	0.290	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.050	-0.024	19.309	0.052	0.052	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.020	0.012	21.739	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	156	ILE	0	-0.026	-0.004	23.487	0.017	0.017	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.868	0.886	24.930	-0.309	-0.309	0.000	0.000	0.000	0.000
150	A	158	ASP	-1	-0.745	-0.857	28.534	0.190	0.190	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.017	-0.022	30.213	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	160	HIS	0	0.016	0.027	25.253	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.024	0.015	30.663	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	162	LYS	1	0.820	0.881	33.693	-0.198	-0.198	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.051	-0.013	32.808	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	164	TYR	0	-0.020	-0.008	29.181	0.002	0.002	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.018	0.003	35.140	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.032	-0.026	37.057	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.080	0.025	34.137	0.010	0.010	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.769	-0.880	33.841	0.130	0.130	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.833	0.914	35.052	-0.150	-0.150	0.000	0.000	0.000	0.000
162	A	170	ALA	0	-0.005	-0.012	31.115	0.009	0.009	0.000	0.000	0.000	0.000
163	A	171	VAL	0	0.009	0.007	30.159	0.017	0.017	0.000	0.000	0.000	0.000
164	A	172	GLN	0	-0.051	-0.031	30.712	0.005	0.005	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.841	-0.906	30.671	0.169	0.169	0.000	0.000	0.000	0.000
166	A	174	VAL	0	0.014	0.009	25.126	0.011	0.011	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.861	0.915	26.590	-0.150	-0.150	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.769	0.880	28.443	-0.161	-0.161	0.000	0.000	0.000	0.000
169	A	177	ILE	0	-0.069	-0.024	24.900	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.020	0.005	22.275	0.036	0.036	0.000	0.000	0.000	0.000
171	A	179	PRO	0	-0.006	-0.009	20.361	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	180	PHE	0	0.004	-0.004	23.683	0.003	0.003	0.000	0.000	0.000	0.000
173	A	181	THR	0	-0.007	-0.006	21.602	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	182	THR	0	-0.059	-0.018	19.770	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.833	0.855	21.799	-0.129	-0.129	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.015	-0.014	23.059	0.034	0.034	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.861	-0.942	22.324	0.267	0.267	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.022	-0.021	26.149	0.011	0.011	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.742	-0.832	26.804	0.270	0.270	0.000	0.000	0.000	0.000
180	A	188	VAL	0	-0.037	-0.020	29.902	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.905	-0.953	33.549	0.157	0.157	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.036	-0.033	35.909	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.043	0.014	38.132	0.003	0.003	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.846	-0.895	40.144	0.087	0.087	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.796	-0.901	36.946	0.122	0.122	0.000	0.000	0.000	0.000
186	A	194	ALA	0	-0.019	-0.004	35.587	0.006	0.006	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.004	-0.004	36.422	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.826	0.887	38.524	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.023	-0.009	33.068	0.005	0.005	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.019	-0.012	34.054	0.004	0.004	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.969	-0.984	35.763	0.083	0.083	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.082	-0.035	34.397	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	201	GLY	0	-0.001	0.006	33.768	0.006	0.006	0.000	0.000	0.000	0.000
194	A	202	ALA	0	-0.017	-0.008	29.857	0.009	0.009	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.806	-0.875	26.407	0.130	0.130	0.000	0.000	0.000	0.000
196	A	204	ILE	0	-0.012	-0.004	23.350	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	205	VAL	0	0.014	0.006	27.688	0.012	0.012	0.000	0.000	0.000	0.000
198	A	206	MET	0	-0.035	0.004	23.591	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	LEU	0	0.025	0.002	28.990	0.003	0.003	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.826	-0.900	28.424	0.218	0.218	0.000	0.000	0.000	0.000
201	A	209	ASN	0	-0.066	-0.066	30.710	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	210	LEU	0	0.019	0.045	33.332	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	211	SER	0	0.000	-0.016	35.426	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	212	PRO	0	0.005	-0.010	36.033	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.853	-0.907	37.444	0.058	0.058	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.854	-0.924	39.185	0.087	0.087	0.000	0.000	0.000	0.000
207	A	215	VAL	0	0.006	0.008	33.586	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.812	0.929	36.752	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	217	ASP	-1	-0.857	-0.922	38.479	0.054	0.054	0.000	0.000	0.000	0.000
210	A	218	ILE	0	0.034	0.003	36.453	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.027	-0.019	34.544	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.810	0.891	36.242	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.883	0.924	39.161	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	222	ILE	0	0.007	0.005	33.816	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.764	0.858	30.890	-0.054	-0.054	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.864	-0.912	37.171	0.030	0.030	0.000	0.000	0.000	0.000
217	A	225	ILE	0	-0.053	-0.019	38.785	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	226	ASN	0	0.009	-0.003	34.450	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.022	0.020	35.243	0.005	0.005	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.087	-0.051	31.910	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	229	VAL	0	-0.024	0.010	30.486	0.006	0.006	0.000	0.000	0.000	0.000
222	A	230	ILE	0	-0.015	0.003	25.038	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.008	-0.008	28.871	0.016	0.016	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.833	-0.879	23.473	0.210	0.210	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.016	0.001	27.757	0.002	0.002	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.015	-0.017	25.288	0.011	0.011	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.057	0.018	27.106	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	236	GLY	0	-0.036	-0.008	27.118	0.018	0.018	0.000	0.000	0.000	0.000
229	A	237	ILE	0	0.007	0.019	27.903	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	238	THR	0	0.027	0.000	27.323	0.009	0.009	0.000	0.000	0.000	0.000
231	A	239	GLU	-1	-0.752	-0.844	25.464	0.005	0.005	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.865	-0.927	27.806	0.045	0.045	0.000	0.000	0.000	0.000
233	A	241	ASN	0	-0.044	-0.035	30.961	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	242	VAL	0	0.011	0.015	26.163	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	SER	0	0.051	0.023	29.485	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.102	-0.045	31.637	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	245	TYR	0	0.019	-0.015	31.150	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.699	-0.806	29.549	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	PHE	0	-0.005	-0.019	31.804	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.887	-0.942	32.845	0.015	0.015	0.000	0.000	0.000	0.000
241	A	249	THR	0	-0.062	-0.042	34.255	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	250	VAL	0	0.014	0.011	29.138	0.010	0.010	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.780	-0.859	27.033	0.043	0.043	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.018	-0.013	22.731	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.014	0.011	24.626	0.006	0.006	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.012	-0.042	22.449	0.004	0.004	0.000	0.000	0.000	0.000
247	A	255	SER	0	0.000	-0.029	22.781	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.029	-0.033	22.333	0.017	0.017	0.000	0.000	0.000	0.000
249	A	257	ARG	1	0.822	0.907	22.711	-0.139	-0.139	0.000	0.000	0.000	0.000
250	A	258	LEU	0	0.039	0.029	18.382	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.062	-0.036	16.822	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.027	-0.010	19.159	0.037	0.037	0.000	0.000	0.000	0.000
253	A	261	GLN	0	0.009	0.000	21.459	-0.037	-0.037	0.000	0.000	0.000	0.000
254	A	262	GLU	-1	-0.945	-0.957	21.542	0.158	0.158	0.000	0.000	0.000	0.000
255	A	263	VAL	0	-0.033	-0.020	18.611	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	264	PHE	0	0.018	0.018	20.587	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.020	-0.002	17.555	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	266	ASP	-1	-0.811	-0.895	19.518	0.028	0.028	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.016	0.006	15.925	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	268	SER	0	-0.011	-0.019	19.650	0.034	0.034	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.012	0.006	18.158	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	270	GLU	-1	-0.867	-0.929	20.850	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	271	ILE	0	0.002	0.000	24.115	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.051	-0.021	25.074	0.006	0.006	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.881	0.929	27.532	0.081	0.081	0.000	0.000	0.000	0.000

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