FMO DATABASE

FMODB ID: R89Y8

Calculation Name: 2OWY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OWY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYX7

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4006071.744285
FMO2-HF: Nuclear repulsion	3887586.419461
FMO2-HF: Total energy	-118485.324824
FMO2-MP2: Total energy	-118833.820407

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.
-34.346	-18.916	18.202	-10.66	-22.97	-0.045

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 : -0.036 / q_NPA : -0.009

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	PHE	0	-0.062	-0.052	2.219	-3.024	1.097	2.241	-2.085	-4.277	0.003
4	A	4	ARG	1	0.918	0.951	3.573	1.438	1.577	0.004	0.071	-0.214	0.000
5	A	5	ASN	0	-0.102	-0.063	6.166	0.323	0.323	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.041	0.028	6.816	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.027	0.005	9.180	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.053	0.017	11.114	0.071	0.071	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.056	-0.057	13.628	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.779	0.858	16.170	0.104	0.104	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.013	-0.012	17.447	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.028	-0.040	20.493	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.076	-0.043	23.600	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.890	-0.931	22.914	0.061	0.061	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.039	-0.026	17.651	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.068	-0.043	20.735	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.017	-0.009	14.729	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.770	-0.872	18.379	0.257	0.257	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.000	-0.003	16.178	0.053	0.053	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.808	-0.895	16.990	0.539	0.539	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.043	-0.010	19.494	0.037	0.037	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.027	0.005	13.371	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.885	-0.945	15.385	0.987	0.987	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.874	0.911	16.928	-0.439	-0.439	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.001	0.013	18.698	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.044	-0.031	12.538	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.036	0.007	16.460	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.949	-0.960	18.711	0.447	0.447	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.764	0.888	18.217	-0.586	-0.586	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.036	0.024	16.177	0.083	0.083	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.090	-0.039	14.434	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.859	0.890	16.526	-0.506	-0.506	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.002	0.001	19.238	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.060	-0.011	20.508	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.077	0.038	22.171	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.028	-0.027	25.980	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.003	-0.026	28.582	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.774	-0.839	23.823	0.412	0.412	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.036	0.013	24.066	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.006	-0.030	19.260	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.065	-0.023	18.326	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.024	-0.039	12.005	0.063	0.063	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.045	0.044	14.451	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.006	-0.002	11.491	0.166	0.166	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.074	-0.053	10.135	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.058	0.039	9.940	0.247	0.247	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.089	-0.023	5.173	0.176	0.281	-0.001	-0.014	-0.091	0.000
48	A	48	PHE	0	0.047	0.013	2.387	-0.654	1.031	2.190	-1.070	-2.806	0.006
49	A	49	GLY	0	0.052	0.034	7.272	-0.683	-0.683	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.874	0.911	10.656	-0.788	-0.788	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.000	-0.002	13.325	-0.192	-0.192	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.035	-0.013	16.088	0.121	0.121	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.878	-0.943	18.369	0.645	0.645	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.069	-0.021	12.951	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.037	0.016	12.761	0.051	0.051	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.009	-0.004	11.890	0.352	0.352	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.037	-0.022	10.188	0.254	0.254	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.082	-0.042	6.536	0.366	0.366	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.023	-0.018	8.706	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.001	-0.013	7.723	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.041	-0.020	9.763	-0.150	-0.150	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.838	-0.887	12.999	-0.226	-0.226	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.008	0.001	9.227	0.075	0.075	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.005	-0.013	10.067	0.055	0.055	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.016	0.012	2.224	-0.728	0.078	1.871	-0.491	-2.186	0.003
66	A	66	ILE	0	0.040	0.013	6.881	-0.174	-0.174	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.012	-0.009	5.664	0.746	0.746	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.039	0.045	7.600	-0.509	-0.509	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.895	0.948	8.744	-1.603	-1.603	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.909	0.955	11.240	-0.616	-0.616	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.819	-0.908	13.888	0.754	0.754	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.831	-0.922	16.723	0.336	0.336	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.840	0.930	19.276	-0.348	-0.348	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.056	-0.026	20.791	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.028	0.013	23.285	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.008	-0.006	25.574	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.074	0.029	27.256	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.018	-0.022	29.891	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.059	0.036	30.213	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.040	0.025	31.079	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.765	0.856	33.347	-0.110	-0.110	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.797	-0.870	35.671	0.091	0.091	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.052	0.028	36.540	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.036	-0.025	37.732	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.814	0.898	39.422	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.856	-0.919	40.939	0.089	0.089	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.773	0.875	41.975	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.038	-0.029	43.945	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.855	-0.923	46.247	0.069	0.069	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.801	-0.881	45.772	0.093	0.093	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.038	-0.016	46.694	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.827	-0.911	49.999	0.063	0.063	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.015	0.002	52.310	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.036	-0.016	51.944	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.012	0.008	51.058	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.024	-0.007	55.716	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.825	0.907	50.358	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.802	0.883	52.385	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.036	0.031	46.558	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.001	-0.023	48.449	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.934	0.949	45.006	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	102	LYS	1	1.047	1.016	43.783	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.815	-0.872	44.098	0.090	0.090	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.949	0.967	42.183	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.879	-0.923	38.753	0.124	0.124	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.011	0.014	39.468	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.034	0.013	40.288	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.767	0.869	35.175	-0.132	-0.132	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.824	-0.908	35.476	0.159	0.159	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.897	-0.940	36.091	0.130	0.130	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.029	-0.003	34.876	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.003	-0.014	30.698	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.003	0.011	32.241	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.019	-0.015	34.015	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.027	-0.018	31.335	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.003	0.016	27.040	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.015	-0.010	28.020	0.020	0.020	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.845	0.919	29.289	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.023	0.005	25.651	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.021	0.008	22.996	0.021	0.021	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.002	0.001	18.379	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.896	0.950	15.587	-0.320	-0.320	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.864	0.914	13.709	-0.777	-0.777	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.057	-0.023	10.440	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.077	0.029	6.296	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.109	-0.056	6.090	-0.531	-0.531	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.092	0.057	2.629	-3.209	-1.495	3.821	-1.061	-4.473	0.000
128	A	128	ALA	0	-0.001	-0.003	4.601	-1.184	-1.115	-0.001	-0.027	-0.041	0.000
129	A	129	ALA	0	0.047	0.026	6.481	0.744	0.744	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.014	0.000	8.346	-0.341	-0.341	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.080	0.030	11.553	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.013	13.585	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.034	-0.046	16.867	0.020	0.020	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.000	0.010	13.694	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.020	0.018	17.630	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.031	-0.012	14.385	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.008	-0.004	11.887	0.076	0.076	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.006	0.018	9.053	-0.121	-0.121	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.010	-0.017	7.718	0.451	0.451	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.775	-0.870	2.921	-3.786	-2.622	0.430	-0.703	-0.891	-0.007
141	A	141	SER	0	-0.065	-0.056	5.750	0.126	0.126	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.024	0.021	8.841	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.062	-0.031	11.991	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.142	0.055	13.174	0.070	0.070	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.821	0.900	15.483	-0.306	-0.306	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.922	0.951	10.036	-0.615	-0.615	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.063	0.045	11.854	0.128	0.128	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.802	-0.895	12.743	0.330	0.330	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.849	-0.885	14.318	0.447	0.447	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.035	0.000	9.686	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.055	0.021	12.842	0.033	0.033	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.040	-0.029	15.295	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.021	-0.021	15.174	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.004	0.009	13.522	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.890	0.937	16.569	-0.377	-0.377	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.911	-0.949	19.933	0.432	0.432	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.041	-0.023	18.069	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.018	0.011	17.308	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.040	0.005	21.173	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.066	-0.044	23.089	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.049	0.008	16.654	0.031	0.031	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.003	0.007	21.191	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.021	0.028	17.480	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.916	0.960	20.364	-0.057	-0.057	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.020	0.008	17.889	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.008	0.007	17.017	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.024	-0.012	19.311	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.006	-0.004	21.767	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.764	0.877	24.568	0.109	0.109	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.015	0.019	27.314	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.006	-0.001	26.819	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.064	0.025	23.036	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.006	-0.013	25.198	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.007	0.017	26.962	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.049	0.025	25.957	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.004	0.000	22.140	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.022	-0.041	26.207	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.904	-0.957	29.816	-0.175	-0.175	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.014	0.019	22.485	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.013	-0.002	27.532	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.796	0.902	30.087	0.136	0.136	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.015	-0.023	32.055	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.038	-0.002	31.345	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.952	-0.957	30.318	-0.225	-0.225	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.004	-0.016	25.394	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.019	0.006	25.136	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.057	0.013	25.293	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.838	-0.913	21.554	-0.540	-0.540	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.077	-0.015	18.372	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.027	-0.007	21.882	0.063	0.063	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.018	0.001	22.266	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.019	0.007	19.262	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.838	-0.926	22.988	-0.305	-0.305	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.856	-0.925	21.031	-0.267	-0.267	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.015	0.004	23.313	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.852	-0.910	24.566	-0.091	-0.091	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.031	0.021	25.962	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.875	0.916	26.279	0.089	0.089	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.776	-0.863	31.200	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.011	-0.006	33.314	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	HIS	0	-0.062	-0.012	35.332	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.883	-0.965	35.964	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.974	-0.981	36.073	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.039	-0.008	35.958	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.034	-0.011	34.448	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.047	-0.040	28.401	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.020	-0.005	30.474	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.874	0.930	24.727	0.090	0.090	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.033	-0.004	26.972	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	LYS	1	1.005	0.989	23.606	0.163	0.163	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.884	0.951	24.921	0.235	0.235	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.055	-0.036	26.889	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.800	-0.863	28.496	-0.226	-0.226	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.038	-0.035	25.900	0.017	0.017	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.039	-0.038	30.043	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.027	-0.035	33.146	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.898	-0.968	35.570	-0.111	-0.111	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.891	-0.907	35.464	-0.132	-0.132	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.007	-0.001	30.827	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.059	0.018	34.034	0.013	0.013	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.030	-0.004	36.265	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.018	-0.008	34.375	0.011	0.011	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.006	0.010	31.366	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.083	-0.035	35.418	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.081	-0.032	38.662	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.005	-0.009	37.748	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.757	0.878	32.835	0.082	0.082	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.039	0.018	30.328	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.012	0.005	25.346	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.076	-0.039	25.369	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.036	-0.051	20.284	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.019	0.014	20.966	0.016	0.016	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.039	-0.010	19.158	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.012	-0.003	18.515	0.040	0.040	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.043	0.017	17.681	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	236	TRP	0	-0.011	-0.016	15.225	0.035	0.035	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.015	-0.023	17.607	-0.115	-0.115	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.893	-0.933	18.868	-0.780	-0.780	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.857	0.929	14.252	0.813	0.813	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.025	-0.008	11.556	-0.240	-0.240	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.008	-0.001	13.615	0.173	0.173	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.021	-0.024	13.028	-0.116	-0.116	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.032	-0.014	14.501	0.078	0.078	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.034	0.037	15.811	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.773	-0.885	17.896	-0.132	-0.132	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.798	-0.865	20.254	-0.103	-0.103	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.745	0.849	19.543	0.096	0.096	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.004	0.005	17.861	0.021	0.021	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.012	0.002	14.526	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.025	0.021	11.778	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.818	0.886	11.194	0.117	0.117	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.769	0.844	11.664	0.371	0.371	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.027	0.035	7.313	0.025	0.025	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.826	0.906	9.046	0.949	0.949	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.080	0.033	6.768	-0.149	-0.149	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.836	-0.900	11.070	-0.974	-0.974	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.893	-0.949	12.443	-1.151	-1.151	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.006	0.000	12.685	-0.109	-0.109	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.024	-0.002	10.243	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.059	-0.045	7.739	-0.560	-0.560	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.853	-0.941	9.303	-0.942	-0.942	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.121	-0.065	11.674	0.086	0.086	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.009	-0.004	6.257	0.040	0.040	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.966	-0.981	8.401	-0.969	-0.969	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.874	0.947	9.592	1.023	1.023	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.910	-0.951	10.644	-0.927	-0.927	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.016	0.011	8.448	0.045	0.045	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.058	-0.019	9.441	0.264	0.264	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.949	-0.989	11.692	-0.194	-0.194	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.923	-0.946	11.001	0.361	0.361	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.020	-0.010	8.651	-0.108	-0.108	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.025	6.859	0.319	0.319	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.063	0.033	6.751	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	GLN	0	0.023	0.013	6.336	-0.686	-0.686	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.073	-0.021	2.541	-3.199	-1.964	0.436	-0.591	-1.080	0.002
276	A	276	ASP	-1	-0.813	-0.879	2.377	-7.709	-6.887	2.345	-1.448	-1.718	-0.019
277	A	277	ALA	0	0.069	0.052	5.088	-1.220	-1.208	-0.001	-0.004	-0.007	0.000
278	A	278	SER	0	-0.008	-0.025	2.127	-7.678	-6.562	3.329	-2.105	-2.338	-0.030
279	A	279	PHE	0	-0.024	-0.023	2.145	-0.931	0.641	1.318	-0.980	-1.910	-0.003
280	A	280	THR	0	0.006	-0.014	3.343	1.537	1.764	0.052	-0.004	-0.274	0.000
281	A	281	LEU	0	0.027	0.024	6.835	0.495	0.495	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.007	0.043	2.713	-0.184	0.459	0.168	-0.148	-0.664	0.000
283	A	283	MET	0	-0.058	-0.019	6.754	1.012	1.012	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.011	-0.011	8.941	0.429	0.429	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.006	-0.003	10.252	0.197	0.197	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.029	-0.037	6.842	0.143	0.143	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.007	-0.003	11.784	0.211	0.211	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.903	-0.948	14.762	-0.823	-0.823	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.005	-0.008	12.135	0.097	0.097	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.027	-0.013	12.233	0.096	0.096	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.004	0.005	16.041	0.079	0.079	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.059	0.037	19.189	0.050	0.050	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.006	-0.005	16.358	0.045	0.045	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.031	-0.044	16.736	0.045	0.045	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.964	-0.974	21.513	-0.251	-0.251	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.002	0.002	22.479	0.027	0.027	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.050	-0.027	20.335	0.022	0.022	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.011	-0.005	24.656	0.026	0.026	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.010	0.011	25.723	0.017	0.017	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.777	-0.865	21.535	-0.125	-0.125	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.871	-0.927	24.354	-0.069	-0.069	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.021	0.010	24.309	0.017	0.017	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.045	-0.022	23.776	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.006	0.005	26.975	0.008	0.008	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.019	0.012	30.266	0.012	0.012	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.037	-0.014	32.020	-0.008	-0.008	0.000	0.000	0.000	0.000

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