FMO DATABASE

FMODB ID: 2NQZR

Calculation Name: 4IZB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IZB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LLW6

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2930839.97366
FMO2-HF: Nuclear repulsion	2836824.440186
FMO2-HF: Total energy	-94015.533475
FMO2-MP2: Total energy	-94284.337543

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
31.922	40.69	1.365	-4.302	-5.829	0.037

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.861 / q_NPA : -0.944

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	6	THR	0	-0.038	-0.023	3.837	-5.442	-3.677	-0.016	-0.756	-0.994	0.002
4	A	7	SER	0	-0.078	-0.058	2.861	-3.157	-2.052	0.086	-0.466	-0.724	-0.001
5	A	8	GLY	0	0.018	0.004	4.793	-2.844	-2.686	-0.001	-0.012	-0.145	0.000
6	A	9	TYR	0	-0.047	-0.015	7.505	0.540	0.540	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.029	-0.019	11.474	-0.908	-0.908	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.063	-0.037	15.149	-0.542	-0.542	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.030	-0.012	12.858	-0.512	-0.512	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.869	-0.915	13.268	18.684	18.684	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.056	-0.041	8.237	0.176	0.176	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.858	-0.917	11.091	20.495	20.495	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.037	-0.018	5.880	0.302	0.302	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.897	0.940	9.813	-19.199	-19.199	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.884	-0.952	10.976	22.846	22.846	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.078	-0.042	12.342	1.252	1.252	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.003	-0.005	9.861	-0.261	-0.261	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.012	0.022	10.922	1.122	1.122	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.042	-0.022	9.392	0.973	0.973	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.007	0.006	11.737	-1.312	-1.312	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.022	-0.001	12.324	1.283	1.283	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.011	-0.019	14.604	-1.610	-1.610	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.010	0.007	16.996	0.440	0.440	0.000	0.000	0.000	0.000
24	A	27	ASN	0	0.012	-0.014	16.601	-1.282	-1.282	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.840	0.894	19.843	-12.862	-12.862	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.063	0.029	23.059	-0.474	-0.474	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.844	-0.878	25.890	11.228	11.228	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.839	0.925	24.357	-12.893	-12.893	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.916	0.944	27.882	-9.564	-9.564	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.021	-0.020	23.278	0.308	0.308	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.002	0.011	24.554	0.314	0.314	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.004	-0.020	21.550	0.392	0.392	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.849	-0.902	22.054	13.589	13.589	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.002	-0.030	21.935	0.596	0.596	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.004	0.004	18.771	0.643	0.643	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.010	-0.022	17.597	1.164	1.164	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.020	0.005	17.614	1.017	1.017	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.761	-0.871	16.544	17.833	17.833	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.765	-0.866	13.064	22.471	22.471	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.020	-0.002	13.187	1.918	1.918	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.002	0.006	14.272	1.064	1.064	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.028	0.000	9.420	1.400	1.400	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.001	-0.006	8.512	3.418	3.418	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.028	-0.016	9.725	2.318	2.318	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.051	-0.026	11.514	-1.296	-1.296	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.124	-0.064	6.401	2.421	2.421	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.036	0.033	6.850	4.595	4.595	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.064	0.023	7.751	2.499	2.499	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.915	0.945	7.701	-31.111	-31.111	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.865	0.944	2.776	-78.132	-72.524	1.297	-3.054	-3.850	0.036
51	A	54	GLY	0	-0.018	0.004	4.552	2.951	3.083	-0.001	-0.014	-0.116	0.000
52	A	55	VAL	0	-0.029	-0.003	6.932	-2.634	-2.634	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.840	0.916	8.908	-23.506	-23.506	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.005	0.003	12.412	-1.842	-1.842	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.002	0.011	12.456	1.533	1.533	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.002	0.008	14.816	-1.372	-1.372	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.012	-0.004	16.940	0.664	0.664	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.009	-0.017	18.724	-1.220	-1.220	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.018	0.015	20.146	0.598	0.598	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.004	0.011	21.099	-0.390	-0.390	0.000	0.000	0.000	0.000
61	A	64	GLY	0	-0.016	-0.014	22.770	-0.380	-0.380	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.947	-0.980	26.412	10.126	10.126	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.035	-0.019	28.232	-0.220	-0.220	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.006	0.021	22.429	0.285	0.285	0.000	0.000	0.000	0.000
65	A	68	CYS	0	0.009	0.011	24.738	0.438	0.438	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.006	-0.006	26.735	-0.323	-0.323	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.027	0.013	27.859	-0.341	-0.341	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.024	0.012	27.630	0.359	0.359	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.799	-0.885	26.749	10.882	10.882	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.025	-0.018	28.769	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.029	0.001	30.945	-0.317	-0.317	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.839	-0.928	25.640	12.122	12.122	0.000	0.000	0.000	0.000
73	A	76	HIS	0	0.029	0.010	29.998	0.092	0.092	0.000	0.000	0.000	0.000
74	A	77	TRP	0	-0.027	-0.013	31.908	-0.203	-0.203	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.886	0.932	31.296	-10.023	-10.023	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.057	-0.011	30.718	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.981	-0.967	32.789	8.244	8.244	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.865	0.932	27.689	-10.844	-10.844	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.060	0.043	34.802	-0.189	-0.189	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.008	-0.030	35.071	0.230	0.230	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.912	-0.958	33.581	9.379	9.379	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.787	-0.886	31.201	10.149	10.149	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.037	-0.042	30.128	0.454	0.454	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.022	0.014	30.314	0.445	0.445	0.000	0.000	0.000	0.000
85	A	88	HIS	0	0.060	-0.002	27.177	0.668	0.668	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.030	-0.002	26.003	0.618	0.618	0.000	0.000	0.000	0.000
87	A	90	CYS	0	-0.056	-0.020	25.669	0.419	0.419	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.007	-0.004	25.279	0.372	0.372	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.810	0.889	18.074	-15.538	-15.538	0.000	0.000	0.000	0.000
90	A	93	TRP	0	0.003	0.007	21.341	0.700	0.700	0.000	0.000	0.000	0.000
91	A	94	HIS	0	-0.034	-0.020	22.267	0.669	0.669	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.913	-0.937	18.215	17.242	17.242	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.002	-0.007	17.633	0.905	0.905	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.005	-0.017	18.098	0.613	0.613	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.014	0.016	20.602	-0.313	-0.313	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.851	0.929	14.824	-18.863	-18.863	0.000	0.000	0.000	0.000
97	A	100	MET	0	-0.059	-0.010	16.091	0.694	0.694	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.787	-0.863	17.457	13.122	13.122	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.032	-0.025	19.713	-0.290	-0.290	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.003	0.006	15.375	0.135	0.135	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.024	-0.012	14.777	1.244	1.244	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.010	-0.008	11.360	0.394	0.394	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.006	-0.014	14.693	-0.677	-0.677	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.012	0.006	15.970	0.982	0.982	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.018	-0.010	18.219	-1.099	-1.099	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.002	-0.003	20.311	0.532	0.532	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.026	-0.009	22.328	-0.626	-0.626	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.038	-0.027	24.096	0.087	0.087	0.000	0.000	0.000	0.000
109	A	112	ARG	1	1.002	1.010	26.339	-11.403	-11.403	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.016	0.022	29.173	0.180	0.180	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.010	-0.022	31.881	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.004	0.013	28.226	0.426	0.426	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.030	-0.022	30.311	-0.326	-0.326	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.093	0.048	30.696	0.262	0.262	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.017	-0.014	28.295	0.180	0.180	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.021	0.001	26.398	0.549	0.549	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.027	-0.020	26.655	0.329	0.329	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.827	-0.917	26.904	11.204	11.204	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.033	0.034	19.989	0.342	0.342	0.000	0.000	0.000	0.000
120	A	123	ALA	0	-0.015	-0.013	22.873	0.462	0.462	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.086	-0.059	24.689	0.061	0.061	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.028	0.016	21.327	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.027	0.005	20.607	0.732	0.732	0.000	0.000	0.000	0.000
124	A	127	HIS	0	0.061	0.039	18.201	-0.735	-0.735	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.065	-0.027	22.657	-0.833	-0.833	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.882	0.939	23.727	-11.582	-11.582	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.013	-0.005	25.438	-0.447	-0.447	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.031	0.009	27.599	0.239	0.239	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.749	-0.873	30.363	10.136	10.136	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.026	-0.032	32.200	-0.296	-0.296	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.088	-0.043	32.434	-0.182	-0.182	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.040	-0.030	30.920	0.133	0.133	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.035	-0.018	33.258	-0.281	-0.281	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.038	0.007	30.083	0.310	0.310	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.015	-0.007	34.118	-0.351	-0.351	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.031	0.019	32.719	0.374	0.374	0.000	0.000	0.000	0.000
137	A	140	PRO	0	0.030	0.004	35.114	-0.229	-0.229	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.831	-0.928	33.598	9.328	9.328	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.059	0.055	37.840	-0.147	-0.147	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.004	-0.004	39.925	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.838	0.932	39.746	-7.874	-7.874	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.002	-0.013	41.615	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.061	-0.025	35.156	0.062	0.062	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.014	0.001	35.174	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.017	-0.015	32.321	0.107	0.107	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.035	0.006	31.241	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.033	0.008	27.305	0.281	0.281	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.027	0.002	26.846	0.390	0.390	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.025	0.014	28.696	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.046	-0.047	31.162	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	154	ILE	0	0.006	0.014	29.102	-0.286	-0.286	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.935	0.957	23.875	-13.229	-13.229	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.049	0.019	29.579	-0.111	-0.111	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.083	-0.056	32.103	-0.373	-0.373	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.920	-0.945	30.356	10.093	10.093	0.000	0.000	0.000	0.000
156	A	159	MET	0	-0.136	-0.035	29.577	0.080	0.080	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.018	0.024	32.653	-0.225	-0.225	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.005	0.002	36.178	-0.385	-0.385	0.000	0.000	0.000	0.000
159	A	162	LYS	1	1.020	0.988	38.147	-7.734	-7.734	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.028	-0.030	39.040	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.952	0.989	39.355	-8.043	-8.043	0.000	0.000	0.000	0.000
162	A	165	MET	0	0.019	0.044	34.919	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.012	-0.023	37.982	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.874	-0.934	40.787	7.338	7.338	0.000	0.000	0.000	0.000
165	A	168	MET	0	-0.023	0.002	35.571	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	ILE	0	-0.028	-0.004	36.599	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.054	-0.028	39.409	-0.104	-0.104	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.056	-0.038	42.965	-0.123	-0.123	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.007	0.016	40.468	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.833	0.929	41.228	-7.321	-7.321	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.007	-0.003	38.312	0.243	0.243	0.000	0.000	0.000	0.000
172	A	175	TYR	0	0.001	0.002	37.504	-0.245	-0.245	0.000	0.000	0.000	0.000
173	A	176	GLN	0	0.046	0.001	36.981	0.350	0.350	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.037	0.020	37.304	-0.200	-0.200	0.000	0.000	0.000	0.000
175	A	178	GLN	0	0.014	-0.020	37.571	0.201	0.201	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.915	-0.949	39.173	7.576	7.576	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.015	-0.010	35.582	0.041	0.041	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.004	-0.009	34.603	0.179	0.179	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.874	-0.931	35.633	8.203	8.203	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.117	-0.049	37.309	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.041	0.024	34.504	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.075	-0.040	32.376	0.318	0.318	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.021	-0.026	29.939	0.460	0.460	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.014	0.008	26.928	-0.257	-0.257	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.018	-0.005	27.622	-0.307	-0.307	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.045	0.026	30.877	0.190	0.190	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.051	-0.018	30.024	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.876	-0.943	32.996	8.276	8.276	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.036	-0.016	32.518	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	193	SER	0	0.004	0.009	26.637	0.124	0.124	0.000	0.000	0.000	0.000
191	A	194	SER	0	0.024	-0.015	27.232	0.246	0.246	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.005	0.002	18.932	0.378	0.378	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.862	-0.948	23.108	12.549	12.549	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.834	0.922	24.741	-10.841	-10.841	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.005	-0.010	21.833	0.119	0.119	0.000	0.000	0.000	0.000
196	A	199	MET	0	0.022	0.017	17.050	0.786	0.786	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.869	-0.903	20.944	11.541	11.541	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.055	-0.032	23.110	0.063	0.063	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.010	-0.006	17.625	0.194	0.194	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.833	-0.914	18.256	16.870	16.870	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.913	0.960	19.447	-11.554	-11.554	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.005	-0.001	18.190	0.003	0.003	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.008	0.010	15.309	0.247	0.247	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.098	-0.046	16.799	0.357	0.357	0.000	0.000	0.000	0.000
205	A	208	ASN	0	0.012	0.030	19.401	-0.670	-0.670	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.018	-0.012	18.446	1.090	1.090	0.000	0.000	0.000	0.000
207	A	210	PRO	0	-0.017	-0.021	14.499	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.022	0.024	16.535	0.211	0.211	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.045	0.011	18.690	-0.257	-0.257	0.000	0.000	0.000	0.000
210	A	213	ASN	0	-0.003	-0.011	17.350	-1.147	-1.147	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.021	0.019	15.240	-0.295	-0.295	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.018	0.013	17.943	-0.283	-0.283	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.021	-0.020	21.556	-0.492	-0.492	0.000	0.000	0.000	0.000
214	A	217	CYS	0	-0.082	-0.021	18.641	-0.508	-0.508	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.023	0.006	19.091	0.466	0.466	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.017	-0.011	21.124	-0.551	-0.551	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.025	0.012	24.392	-0.529	-0.529	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.026	-0.010	24.218	-0.393	-0.393	0.000	0.000	0.000	0.000
219	A	222	HIS	0	-0.015	-0.011	22.142	-0.778	-0.778	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.045	-0.028	26.921	-0.523	-0.523	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.022	-0.006	29.552	-0.545	-0.545	0.000	0.000	0.000	0.000
222	A	225	ASN	0	-0.042	-0.004	27.655	-0.513	-0.513	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.079	-0.019	29.628	-0.174	-0.174	0.000	0.000	0.000	0.000
224	A	227	SER	0	0.022	0.018	34.008	-0.176	-0.176	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.080	0.026	36.252	0.174	0.174	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.067	-0.048	37.418	0.018	0.018	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.909	-0.946	35.378	8.587	8.587	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.013	-0.014	32.735	0.222	0.222	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.004	0.020	32.985	0.217	0.217	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.016	-0.008	33.422	0.014	0.014	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.004	-0.006	29.384	0.192	0.192	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.910	-0.969	29.696	10.316	10.316	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.014	0.018	30.315	0.198	0.198	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.053	-0.027	28.694	0.108	0.108	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.024	-0.002	24.716	0.402	0.402	0.000	0.000	0.000	0.000
236	A	239	GLY	0	0.031	0.013	26.475	0.335	0.335	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.013	-0.007	28.687	0.034	0.034	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.031	-0.009	22.934	0.118	0.118	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.021	-0.014	22.856	0.348	0.348	0.000	0.000	0.000	0.000
240	A	243	ASN	0	0.009	-0.012	24.787	0.619	0.619	0.000	0.000	0.000	0.000
241	A	244	THR	0	-0.054	-0.023	27.159	-0.279	-0.279	0.000	0.000	0.000	0.000
242	A	245	GLN	0	-0.039	-0.002	21.341	0.724	0.724	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.007	-0.022	23.292	-0.195	-0.195	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.026	-0.006	21.324	-0.274	-0.274	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.026	0.005	23.402	-0.352	-0.352	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)