FMO DATABASE

FMODB ID: 8955Y

Calculation Name: 2OEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q87LT3

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	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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3060575.047733
FMO2-HF: Nuclear repulsion	2960866.445936
FMO2-HF: Total energy	-99708.601797
FMO2-MP2: Total energy	-99999.945133

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:ALA)

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

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.
-5.889	-3.439	1.04	-1.332	-2.157	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	THR	0	0.001	-0.007	3.818	-2.101	-0.252	-0.018	-0.976	-0.854	0.002
4	A	4	HIS	0	0.048	0.030	5.057	2.309	2.438	-0.001	-0.003	-0.125	0.000
5	A	5	LYS	1	0.907	0.961	4.984	-4.496	-4.496	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.019	0.007	9.496	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.753	-0.847	13.022	0.433	0.433	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.008	-0.012	16.281	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	0.023	19.737	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.011	-0.015	22.993	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.004	0.024	25.758	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.782	-0.901	27.540	0.160	0.160	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.827	0.917	28.942	-0.141	-0.141	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.009	-0.022	23.698	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.842	0.912	24.276	-0.171	-0.171	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.036	-0.020	24.953	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.019	-0.041	24.948	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.059	0.022	19.428	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.930	0.971	21.321	-0.134	-0.134	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.006	-0.001	23.442	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.768	-0.846	19.212	0.275	0.275	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.041	-0.021	19.408	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.021	-0.014	20.463	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.055	0.024	23.690	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.929	0.979	16.285	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.042	0.023	20.850	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.026	0.009	21.686	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.047	0.017	22.369	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.057	-0.030	17.506	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.004	0.020	21.915	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.057	-0.019	24.340	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.000	-0.002	26.003	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.029	-0.034	27.280	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.007	0.010	24.485	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.788	-0.880	23.124	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.034	-0.037	26.406	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.047	0.011	25.639	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.041	-0.020	20.978	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.009	-0.017	25.658	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.008	0.005	26.976	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.022	0.005	20.903	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.022	-0.001	25.310	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.003	-0.012	27.401	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.845	0.913	23.656	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.014	0.012	25.148	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.015	-0.003	27.052	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.001	-0.021	30.404	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.821	-0.891	26.888	0.104	0.104	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.062	-0.035	27.231	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.012	-0.007	30.265	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.881	-0.925	32.436	0.069	0.069	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.040	-0.023	27.961	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.009	-0.016	30.918	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.816	-0.860	35.018	0.058	0.058	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.030	-0.002	34.153	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.008	0.004	32.098	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.005	0.009	35.823	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.016	-0.001	29.838	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.869	0.940	33.735	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.009	-0.004	35.776	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.854	-0.918	33.059	0.096	0.096	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.006	0.012	29.066	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.004	-0.007	32.679	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.899	0.937	35.716	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.790	-0.861	30.600	0.134	0.134	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.020	-0.011	29.810	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.866	-0.917	32.740	0.075	0.075	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.853	0.915	33.156	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.013	0.001	26.665	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.895	0.937	31.742	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.045	-0.016	34.434	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.060	-0.038	31.387	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.084	0.026	26.675	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.930	0.947	33.409	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.018	0.001	36.028	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.014	0.012	32.456	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.033	-0.011	36.385	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.098	-0.056	38.904	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.001	0.021	37.205	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.947	-0.992	37.862	0.043	0.043	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.048	0.034	35.953	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.086	-0.034	32.450	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.810	-0.905	31.839	0.052	0.052	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.042	-0.002	33.734	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.925	-0.945	35.039	0.040	0.040	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.005	-0.004	29.962	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.007	31.610	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.031	-0.043	33.191	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.015	0.024	31.912	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.028	-0.002	28.426	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.012	-0.024	31.465	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.013	-0.002	34.650	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.848	-0.909	27.955	0.103	0.103	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.012	-0.015	30.968	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.808	-0.885	33.352	0.067	0.067	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.018	-0.002	34.853	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.034	-0.010	30.544	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.046	-0.030	33.794	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.008	0.012	36.015	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.051	-0.051	33.214	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.021	0.004	33.691	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.007	-0.012	36.597	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.009	0.008	40.204	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.046	-0.009	37.655	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.890	-0.952	39.679	0.046	0.046	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.925	0.968	39.154	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.039	0.003	33.044	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.032	0.004	35.978	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.063	-0.030	36.607	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.097	0.036	38.669	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.058	-0.028	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.829	0.894	37.992	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.874	-0.926	40.544	0.039	0.039	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.818	-0.870	39.942	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.957	0.967	42.038	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.086	-0.048	36.917	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.053	0.035	35.736	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.056	0.026	38.968	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.110	-0.057	41.253	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.028	-0.016	36.391	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.812	0.889	36.468	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.007	-0.008	37.079	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.929	0.949	38.644	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.054	-0.019	30.534	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.003	-0.017	33.827	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.025	0.019	34.542	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.005	-0.015	34.710	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.059	0.050	32.760	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.031	0.012	32.879	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.048	-0.026	30.486	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.049	-0.013	32.015	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	CYS	0	0.013	0.002	34.884	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.013	0.021	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.826	-0.902	40.099	0.022	0.022	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.113	-0.073	36.858	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.077	0.027	40.164	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.003	0.002	42.310	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.036	0.021	34.328	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.040	0.008	38.011	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.028	-0.012	39.108	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.019	-0.023	33.099	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.011	-0.014	33.018	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.003	0.005	36.260	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.043	0.010	38.799	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.041	0.001	37.856	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.021	0.004	31.168	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.903	-0.952	34.507	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.837	0.892	36.562	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.879	0.947	33.796	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.915	0.955	29.482	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.010	0.009	33.160	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.750	-0.840	36.054	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.027	0.016	30.828	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.074	-0.050	30.649	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.011	0.006	32.917	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.004	-0.026	33.634	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.011	-0.008	27.606	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.935	0.972	31.775	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.021	-0.005	33.945	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.019	-0.017	30.033	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.847	0.922	30.895	-0.058	-0.058	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.028	0.016	31.296	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.016	0.016	29.196	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.019	-0.004	26.521	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.815	-0.864	27.025	0.089	0.089	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.009	-0.009	28.363	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.007	0.005	24.760	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.040	-0.039	22.409	0.017	0.017	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.009	0.000	23.719	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	TRP	0	0.023	0.013	24.580	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.003	-0.011	21.229	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.823	0.925	20.984	-0.100	-0.100	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.002	-0.006	21.931	0.011	0.011	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.020	0.003	23.225	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.725	0.780	16.955	-0.332	-0.332	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.938	-0.958	19.560	0.221	0.221	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.091	-0.042	21.397	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.033	-0.012	19.910	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.067	0.033	19.171	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.007	-0.021	13.875	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.894	0.938	17.081	-0.247	-0.247	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.028	0.009	17.346	0.035	0.035	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.007	0.000	17.952	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.004	-0.015	18.634	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.038	-0.014	19.817	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.957	0.979	21.344	-0.116	-0.116	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.006	-0.013	23.550	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.048	0.052	20.486	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.036	-0.028	21.550	0.020	0.020	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.019	0.000	21.708	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.003	0.016	23.695	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.025	-0.006	25.260	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.935	-0.963	27.135	0.130	0.130	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.007	-0.017	26.502	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.864	-0.921	28.653	0.112	0.112	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.923	-0.958	30.254	0.117	0.117	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.000	0.020	25.408	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.001	-0.032	25.655	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.025	0.005	19.259	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.034	0.015	19.483	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.882	0.915	14.374	-0.468	-0.468	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.001	0.003	14.097	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.059	-0.034	9.915	0.306	0.306	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.027	-0.004	9.759	-0.188	-0.188	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.010	0.013	8.287	0.392	0.392	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.009	-0.017	2.561	-2.075	-1.603	1.059	-0.353	-1.178	-0.001
207	A	207	LYS	1	0.837	0.934	7.415	-0.226	-0.226	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.003	0.002	10.029	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.034	0.045	10.939	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.027	-0.016	12.180	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.049	-0.023	12.339	0.130	0.130	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.012	0.022	14.219	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.006	-0.011	17.294	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.054	-0.028	18.074	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.017	0.019	22.295	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.024	-0.003	25.941	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.005	0.016	28.359	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.883	0.933	31.953	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.064	0.036	30.922	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.904	0.955	29.589	-0.115	-0.115	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.022	-0.003	22.394	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.027	-0.020	25.320	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.034	-0.012	18.695	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.927	0.968	21.582	-0.199	-0.199	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.016	-0.002	15.183	0.027	0.027	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.001	0.007	17.793	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.058	0.023	16.567	0.040	0.040	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.035	-0.045	13.750	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.957	-0.970	15.785	0.032	0.032	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.015	0.002	17.929	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.004	0.017	19.677	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.020	-0.009	20.956	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.014	-0.014	21.137	0.014	0.014	0.000	0.000	0.000	0.000
234	A	234	CYS	0	-0.005	0.012	18.597	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.006	-0.005	20.661	0.010	0.010	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.020	0.010	17.516	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.819	-0.919	20.693	0.121	0.121	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.047	-0.031	15.113	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.875	-0.927	15.444	0.139	0.139	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.045	-0.040	13.727	0.068	0.068	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.884	-0.927	12.389	0.506	0.506	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	-0.009	14.828	0.075	0.075	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.000	0.018	17.119	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.012	-0.010	18.574	0.018	0.018	0.000	0.000	0.000	0.000
245	A	245	CYS	0	0.041	0.073	20.652	-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:ALA)