FMO DATABASE

FMODB ID: YQKJ2

Calculation Name: 1XW8-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XW8

Chain ID: A

ChEMBL ID:

UniProt ID: P75746

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	243
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2801403.881813
FMO2-HF: Nuclear repulsion	2711161.049046
FMO2-HF: Total energy	-90242.832767
FMO2-MP2: Total energy	-90502.559451

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.
-6.203	-1.333	6.208	-3.034	-8.042	-0.016

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 : -0.035 / q_NPA : -0.021

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	ILE	0	0.014	0.033	3.893	-0.572	1.154	-0.011	-0.766	-0.949	0.001
4	A	4	ASP	-1	-0.741	-0.825	5.971	-0.210	-0.210	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.039	-0.007	9.753	0.010	0.010	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.026	0.010	12.301	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.064	0.025	15.867	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.845	-0.904	19.293	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.014	0.002	22.364	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.009	-0.027	25.350	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.929	-0.975	28.669	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.085	-0.036	30.367	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.045	-0.013	29.446	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.060	0.018	26.471	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.008	0.002	25.302	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.792	-0.923	24.642	-0.152	-0.152	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.062	-0.037	23.991	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.898	-0.964	23.468	-0.246	-0.246	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.029	0.018	19.424	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.024	-0.015	19.175	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.044	-0.002	19.681	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.113	-0.063	16.063	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.007	0.024	14.650	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.000	-0.003	12.353	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.060	-0.053	14.242	0.099	0.099	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.025	0.009	16.579	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.089	-0.074	18.942	0.044	0.044	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.004	-0.003	22.138	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.011	-0.006	25.744	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.093	-0.073	28.671	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.040	0.023	31.269	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.074	-0.021	33.629	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.885	0.943	28.532	0.034	0.034	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.047	0.029	31.206	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.057	0.038	32.482	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.823	-0.919	33.416	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.056	0.010	34.275	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.031	-0.005	34.677	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.028	0.026	31.186	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.018	0.010	30.228	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.043	-0.021	30.104	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.001	0.002	31.343	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	CYS	0	0.016	0.020	26.721	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.001	0.008	26.288	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.956	0.990	26.409	0.067	0.067	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.905	-0.973	25.957	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.014	0.015	22.471	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.015	-0.012	22.310	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.864	0.954	23.739	0.138	0.138	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.082	-0.055	20.573	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.016	0.015	19.395	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.034	-0.009	17.740	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.018	-0.008	16.556	0.043	0.043	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.022	0.001	18.472	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.078	0.043	21.128	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.019	-0.017	21.963	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.013	0.006	23.626	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.009	0.012	25.481	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.005	-0.015	27.980	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.030	0.021	30.605	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.035	-0.006	33.725	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	NME	0	0.027	0.015	36.963	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	68	ACE	0	0.015	-0.004	40.147	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	SER	0	-0.005	-0.017	39.265	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.005	0.017	36.871	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	MET	0	-0.015	-0.005	38.456	0.003	0.003	0.000	0.000	0.000	0.000
67	A	72	GLN	0	0.017	0.002	37.586	0.001	0.001	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.005	0.015	36.410	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.014	-0.007	37.104	0.004	0.004	0.000	0.000	0.000	0.000
70	A	75	PRO	0	0.086	0.041	34.830	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.896	-0.947	35.428	0.057	0.057	0.000	0.000	0.000	0.000
72	A	77	THR	0	-0.034	-0.021	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.039	0.019	31.902	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	79	TYR	0	0.007	0.021	32.456	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.019	0.005	33.640	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	GLN	0	0.021	-0.011	35.169	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.013	-0.014	28.935	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.014	0.011	31.092	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	84	TYR	0	-0.049	-0.014	32.588	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	85	GLN	0	0.014	-0.007	31.067	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.027	0.002	27.026	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.048	0.027	29.346	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.033	-0.004	31.809	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.031	0.012	26.085	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.039	0.015	28.021	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.085	-0.048	28.975	0.002	0.002	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.015	-0.005	30.936	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.001	-0.005	26.767	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.960	0.976	28.693	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.063	-0.008	30.062	0.000	0.000	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.065	-0.045	29.923	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	97	GLY	0	-0.021	0.000	29.592	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.002	0.009	25.745	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.043	-0.044	22.719	0.012	0.012	0.000	0.000	0.000	0.000
95	A	100	MET	0	-0.038	-0.002	22.723	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.978	0.977	18.111	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	102	HIS	0	-0.001	0.014	17.832	0.049	0.049	0.000	0.000	0.000	0.000
98	A	103	VAL	0	0.000	0.006	19.977	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.841	0.933	18.706	0.098	0.098	0.000	0.000	0.000	0.000
100	A	105	PRO	0	-0.013	0.007	21.895	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	106	HIS	0	0.027	0.004	23.968	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.039	0.015	26.452	0.009	0.009	0.000	0.000	0.000	0.000
103	A	108	MET	0	0.030	0.008	27.390	0.006	0.006	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.009	0.025	28.304	0.007	0.007	0.000	0.000	0.000	0.000
105	A	110	TYR	0	-0.006	-0.039	19.047	0.020	0.020	0.000	0.000	0.000	0.000
106	A	111	ASN	0	-0.043	-0.047	25.394	0.012	0.012	0.000	0.000	0.000	0.000
107	A	112	GLN	0	-0.055	-0.020	26.853	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.027	0.013	26.161	0.008	0.008	0.000	0.000	0.000	0.000
109	A	114	ALA	0	-0.015	-0.001	23.778	0.013	0.013	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.970	0.962	25.021	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.923	-0.956	27.915	0.050	0.050	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.076	0.038	28.631	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	GLN	0	0.027	0.001	29.712	0.007	0.007	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.032	0.004	29.915	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.024	0.012	25.916	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.782	-0.853	27.342	0.111	0.111	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.021	-0.009	29.300	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	ILE	0	0.002	-0.006	25.956	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.023	0.018	25.408	0.001	0.001	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.905	0.952	26.396	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.002	0.006	29.467	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.005	-0.011	23.162	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	128	TYR	0	-0.007	-0.012	25.655	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	ALA	0	-0.041	-0.021	27.102	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	CYS	0	-0.100	-0.030	27.851	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.872	-0.956	24.809	0.123	0.123	0.000	0.000	0.000	0.000
127	A	132	PRO	0	-0.007	0.001	24.792	0.007	0.007	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.061	-0.021	21.313	0.025	0.025	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.060	-0.014	20.134	0.007	0.007	0.000	0.000	0.000	0.000
130	A	135	ILE	0	-0.035	-0.018	14.529	0.024	0.024	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.022	-0.005	18.359	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	137	VAL	0	0.033	-0.001	16.073	0.030	0.030	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.037	-0.010	17.430	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.007	0.032	17.201	0.010	0.010	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.026	0.008	14.580	0.026	0.026	0.000	0.000	0.000	0.000
136	A	141	GLY	0	-0.019	-0.010	16.439	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.106	-0.043	18.731	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.883	-0.967	21.630	0.143	0.143	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.002	0.001	21.710	0.008	0.008	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.023	-0.004	16.791	0.016	0.016	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.910	0.970	19.915	-0.174	-0.174	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.067	0.012	22.436	0.010	0.010	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.036	0.020	21.278	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.910	0.952	16.005	-0.348	-0.348	0.000	0.000	0.000	0.000
145	A	150	GLN	0	-0.112	-0.051	21.085	0.004	0.004	0.000	0.000	0.000	0.000
146	A	151	TYR	0	-0.107	-0.108	24.367	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	152	GLY	0	-0.019	0.001	22.273	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.004	0.023	21.056	0.013	0.013	0.000	0.000	0.000	0.000
149	A	154	THR	0	0.000	0.006	14.759	0.047	0.047	0.000	0.000	0.000	0.000
150	A	155	THR	0	-0.053	-0.024	16.191	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	156	ARG	1	0.813	0.900	9.821	-0.479	-0.479	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.827	-0.924	12.771	0.264	0.264	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.783	-0.888	12.450	-0.081	-0.081	0.000	0.000	0.000	0.000
154	A	159	VAL	0	-0.039	-0.009	11.250	0.039	0.039	0.000	0.000	0.000	0.000
155	A	160	PHE	0	-0.008	-0.037	14.358	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.033	0.012	14.262	0.017	0.017	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.928	-0.970	15.587	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	163	ARG	1	0.849	0.947	18.684	0.064	0.064	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.083	0.044	19.211	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	TYR	0	0.025	0.011	16.080	0.002	0.002	0.000	0.000	0.000	0.000
161	A	166	GLN	0	-0.025	-0.025	20.517	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.042	0.014	20.861	0.013	0.013	0.000	0.000	0.000	0.000
163	A	168	ASP	-1	-0.867	-0.922	20.945	0.121	0.121	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.034	0.021	18.582	0.023	0.023	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.088	-0.047	18.532	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.022	-0.024	19.367	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.043	0.046	22.256	0.008	0.008	0.000	0.000	0.000	0.000
168	A	173	PRO	0	-0.052	-0.023	25.499	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	174	ARG	1	1.023	0.986	25.624	0.052	0.052	0.000	0.000	0.000	0.000
170	A	175	SER	0	-0.046	-0.006	28.821	0.004	0.004	0.000	0.000	0.000	0.000
171	A	176	GLN	0	0.035	0.004	29.509	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.009	0.050	30.094	0.007	0.007	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.003	0.075	31.800	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.051	-0.002	35.473	0.004	0.004	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.083	0.024	30.225	0.003	0.003	0.000	0.000	0.000	0.000
176	A	181	ILE	0	-0.060	-0.054	28.754	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.847	-0.917	23.687	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	183	ASN	0	-0.059	-0.061	23.433	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.990	-1.029	21.201	-0.179	-0.179	0.000	0.000	0.000	0.000
180	A	185	GLU	-1	-0.830	-0.924	17.897	-0.349	-0.349	0.000	0.000	0.000	0.000
181	A	186	GLN	0	-0.004	0.006	17.401	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.048	0.017	15.876	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.051	0.002	12.915	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.023	0.010	11.441	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	190	GLN	0	0.012	0.014	11.380	0.050	0.050	0.000	0.000	0.000	0.000
186	A	191	THR	0	0.003	-0.033	9.458	0.088	0.088	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.097	-0.066	6.244	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.912	-0.945	6.720	0.338	0.338	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.046	-0.012	8.305	0.284	0.284	0.000	0.000	0.000	0.000
190	A	195	VAL	0	-0.026	-0.013	3.884	-0.228	0.080	0.014	-0.059	-0.263	0.000
191	A	196	GLN	0	0.034	0.024	2.714	-0.283	1.170	1.720	-1.108	-2.065	-0.001
192	A	197	HIS	0	-0.049	-0.030	4.163	0.475	0.774	0.023	0.376	-0.698	-0.002
193	A	198	GLY	0	0.022	0.036	6.907	-0.257	-0.257	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.886	0.934	8.960	-0.586	-0.586	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.038	0.019	11.724	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	201	LYN	0	0.014	0.041	14.464	0.019	0.019	0.000	0.000	0.000	0.000
197	A	202	SER	0	0.010	0.001	17.561	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	203	ILE	0	0.018	-0.005	20.553	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	204	THR	0	-0.067	-0.038	23.698	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.014	-0.007	22.650	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.960	-0.974	21.550	0.091	0.091	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.049	-0.035	12.379	0.028	0.028	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.030	0.030	17.034	0.016	0.016	0.000	0.000	0.000	0.000
204	A	209	THR	0	-0.035	-0.025	13.944	0.053	0.053	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.030	-0.023	11.086	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	211	ALA	0	-0.002	0.004	10.451	0.101	0.101	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.027	-0.022	8.521	0.051	0.051	0.000	0.000	0.000	0.000
208	A	213	GLN	0	0.020	0.016	7.633	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	214	THR	0	-0.028	-0.038	8.959	-0.129	-0.129	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.003	0.000	9.887	0.081	0.081	0.000	0.000	0.000	0.000
211	A	216	CYS	0	-0.033	-0.006	12.628	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.048	-0.027	13.739	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	218	HIS	0	0.036	0.013	17.341	0.004	0.004	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.025	-0.001	21.058	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	220	ASP	-1	-0.909	-0.944	22.924	-0.124	-0.124	0.000	0.000	0.000	0.000
216	A	221	GLY	0	-0.022	-0.039	25.858	0.006	0.006	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.894	-0.929	26.707	-0.153	-0.153	0.000	0.000	0.000	0.000
218	A	223	HIS	0	-0.039	-0.051	24.581	0.010	0.010	0.000	0.000	0.000	0.000
219	A	224	ALA	0	0.000	0.030	22.681	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	225	LEU	0	0.066	0.036	21.031	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	226	ALA	0	-0.080	-0.057	20.185	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	227	PHE	0	0.053	0.025	15.259	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.071	0.046	16.118	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.976	0.990	14.972	0.255	0.255	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.865	0.948	15.006	0.323	0.323	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.003	0.010	10.247	-0.076	-0.076	0.000	0.000	0.000	0.000
227	A	232	ARG	1	0.902	0.959	10.522	0.732	0.732	0.000	0.000	0.000	0.000
228	A	233	SER	0	-0.078	-0.048	10.404	-0.141	-0.141	0.000	0.000	0.000	0.000
229	A	234	ALA	0	-0.021	0.000	10.323	-0.074	-0.074	0.000	0.000	0.000	0.000
230	A	235	PHE	0	0.004	0.028	6.415	-0.298	-0.298	0.000	0.000	0.000	0.000
231	A	236	ALA	0	-0.044	-0.027	6.492	0.094	0.094	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.907	-0.954	7.062	-1.757	-1.757	0.000	0.000	0.000	0.000
233	A	238	LYS	1	0.817	0.894	4.427	0.367	0.523	0.000	-0.033	-0.123	0.000
234	A	239	GLY	0	0.038	-0.008	2.549	-2.523	-2.006	2.102	-0.938	-1.680	-0.012
235	A	240	ILE	0	-0.080	-0.029	2.249	0.097	0.322	2.360	-0.426	-2.158	-0.002
236	A	241	VAL	0	-0.030	-0.014	4.427	-0.665	-0.479	0.000	-0.080	-0.106	0.000
237	A	242	VAL	0	0.025	0.019	5.996	-0.374	-0.374	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.065	-0.048	8.146	0.228	0.228	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.072	0.049	9.874	0.013	0.013	0.000	0.000	0.000	0.000
240	A	245	LEU	0	-0.045	-0.030	10.531	0.137	0.137	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.923	-0.963	10.472	0.247	0.247	0.000	0.000	0.000	0.000
242	A	247	HIS	0	-0.034	-0.005	11.886	0.185	0.185	0.000	0.000	0.000	0.000
243	A	248	NME	0	0.025	0.015	12.604	0.025	0.025	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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