FMO DATABASE

FMODB ID: 3JY5L

Calculation Name: 5CHH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CHH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0P9

Base Structure: X-ray

Registration Date: 2023-09-24

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4518985.497799
FMO2-HF: Nuclear repulsion	4393596.932819
FMO2-HF: Total energy	-125388.56498
FMO2-MP2: Total energy	-125760.324817

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-85.082	-80.958	0.536	-1.875	-2.785	0.013

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.984

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	7	ILE	0	0.037	0.021	2.708	-6.972	-2.897	0.537	-1.871	-2.742	0.013
4	A	8	GLN	0	-0.070	-0.030	4.950	-3.988	-3.939	-0.001	-0.004	-0.043	0.000
5	A	9	TYR	0	0.022	0.008	8.647	0.576	0.576	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.774	-0.880	11.313	17.546	17.546	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.040	-0.027	14.204	-0.551	-0.551	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.825	-0.909	17.207	13.568	13.568	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.005	0.013	17.518	-0.624	-0.624	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.894	0.946	19.483	-13.145	-13.145	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.031	0.019	21.467	-0.494	-0.494	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.025	0.019	21.423	-0.557	-0.557	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.015	-0.031	22.041	-0.713	-0.713	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.012	0.006	25.526	-0.296	-0.296	0.000	0.000	0.000	0.000
15	A	19	TYR	0	0.043	0.033	27.911	-0.496	-0.496	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.009	-0.002	26.320	-0.370	-0.370	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.010	0.001	29.614	-0.325	-0.325	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.064	-0.032	31.356	-0.341	-0.341	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.016	-0.008	33.337	-0.471	-0.471	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.887	0.958	34.403	-8.575	-8.575	0.000	0.000	0.000	0.000
21	A	25	ILE	0	0.011	0.014	31.339	-0.141	-0.141	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.026	-0.025	29.839	0.215	0.215	0.000	0.000	0.000	0.000
23	A	27	PRO	0	-0.014	0.011	25.732	-0.189	-0.189	0.000	0.000	0.000	0.000
24	A	28	PRO	0	-0.004	0.003	23.998	0.266	0.266	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.874	0.930	7.709	-27.223	-27.223	0.000	0.000	0.000	0.000
26	A	40	LEU	0	-0.011	-0.004	11.119	1.105	1.105	0.000	0.000	0.000	0.000
27	A	41	PRO	0	0.025	0.009	13.189	-1.002	-1.002	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.025	-0.045	16.391	-1.077	-1.077	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.823	-0.917	15.067	17.417	17.417	0.000	0.000	0.000	0.000
30	A	44	ALA	0	0.034	0.016	18.902	-0.713	-0.713	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.042	-0.016	20.745	-0.692	-0.692	0.000	0.000	0.000	0.000
32	A	46	TYR	0	0.032	-0.011	22.129	-0.711	-0.711	0.000	0.000	0.000	0.000
33	A	47	GLU	-1	-0.871	-0.930	23.383	11.943	11.943	0.000	0.000	0.000	0.000
34	A	48	TRP	0	0.003	0.000	25.030	-0.486	-0.486	0.000	0.000	0.000	0.000
35	A	49	ILE	0	0.009	-0.003	25.942	-0.484	-0.484	0.000	0.000	0.000	0.000
36	A	50	VAL	0	-0.027	-0.002	27.552	-0.442	-0.442	0.000	0.000	0.000	0.000
37	A	51	LEU	0	-0.057	-0.035	27.830	-0.462	-0.462	0.000	0.000	0.000	0.000
38	A	52	ASN	0	-0.109	-0.055	30.220	-0.530	-0.530	0.000	0.000	0.000	0.000
39	A	53	GLY	0	0.003	0.025	32.983	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.893	0.935	34.583	-8.115	-8.115	0.000	0.000	0.000	0.000
41	A	55	SER	0	-0.007	-0.016	37.552	-0.241	-0.241	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.038	0.010	36.381	0.198	0.198	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.006	0.012	36.299	0.196	0.196	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.823	-0.908	35.146	8.552	8.552	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.020	0.007	32.440	0.228	0.228	0.000	0.000	0.000	0.000
46	A	60	LEU	0	-0.022	-0.015	32.469	0.260	0.260	0.000	0.000	0.000	0.000
47	A	61	SER	0	0.028	0.033	34.135	0.042	0.042	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.036	-0.009	27.117	0.161	0.161	0.000	0.000	0.000	0.000
49	A	63	GLY	0	0.021	-0.004	29.269	0.356	0.356	0.000	0.000	0.000	0.000
50	A	64	GLU	-1	-0.844	-0.893	29.881	8.822	8.822	0.000	0.000	0.000	0.000
51	A	65	HIS	0	-0.075	-0.036	27.994	0.241	0.241	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.118	-0.054	22.724	0.309	0.309	0.000	0.000	0.000	0.000
53	A	67	ARG	1	0.862	0.911	24.681	-11.959	-11.959	0.000	0.000	0.000	0.000
54	A	68	LEU	0	0.077	0.024	25.490	0.471	0.471	0.000	0.000	0.000	0.000
55	A	69	SER	0	0.007	-0.006	24.216	0.313	0.313	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.776	-0.861	21.623	13.247	13.247	0.000	0.000	0.000	0.000
57	A	71	TYR	0	0.011	-0.002	20.297	0.872	0.872	0.000	0.000	0.000	0.000
58	A	72	GLY	0	-0.021	0.000	18.627	0.583	0.583	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.003	-0.018	17.552	-0.577	-0.577	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.002	-0.003	19.611	-0.502	-0.502	0.000	0.000	0.000	0.000
61	A	75	GLY	0	0.050	0.021	21.241	-0.564	-0.564	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.008	0.020	23.216	-0.439	-0.439	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.022	-0.013	23.712	-0.459	-0.459	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.015	-0.013	25.521	-0.366	-0.366	0.000	0.000	0.000	0.000
65	A	79	GLN	0	0.028	0.013	27.684	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	80	SER	0	-0.022	0.011	27.735	-0.278	-0.278	0.000	0.000	0.000	0.000
67	A	81	ALA	0	-0.007	-0.005	29.871	-0.139	-0.139	0.000	0.000	0.000	0.000
68	A	82	GLY	0	0.018	0.007	31.297	-0.194	-0.194	0.000	0.000	0.000	0.000
69	A	83	THR	0	0.050	0.022	34.645	-0.191	-0.191	0.000	0.000	0.000	0.000
70	A	84	VAL	0	0.073	0.041	34.396	0.378	0.378	0.000	0.000	0.000	0.000
71	A	85	GLY	0	-0.001	-0.009	34.269	0.229	0.229	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.953	-0.965	30.770	9.819	9.819	0.000	0.000	0.000	0.000
73	A	87	ALA	0	0.040	0.012	30.033	0.438	0.438	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.025	0.001	29.441	0.421	0.421	0.000	0.000	0.000	0.000
75	A	89	GLN	0	-0.047	-0.022	29.017	0.343	0.343	0.000	0.000	0.000	0.000
76	A	90	LEU	0	-0.012	-0.010	25.039	0.458	0.458	0.000	0.000	0.000	0.000
77	A	91	ILE	0	0.017	0.035	24.942	0.583	0.583	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.960	0.989	26.022	-9.240	-9.240	0.000	0.000	0.000	0.000
79	A	93	THR	0	-0.135	-0.067	21.785	0.461	0.461	0.000	0.000	0.000	0.000
80	A	94	ASN	0	0.004	-0.012	21.760	0.540	0.540	0.000	0.000	0.000	0.000
81	A	95	MET	0	-0.092	-0.053	17.386	1.166	1.166	0.000	0.000	0.000	0.000
82	A	96	LEU	0	0.017	0.014	18.981	0.703	0.703	0.000	0.000	0.000	0.000
83	A	97	LEU	0	0.010	-0.009	18.554	0.538	0.538	0.000	0.000	0.000	0.000
84	A	98	PHE	0	0.091	0.056	19.472	0.571	0.571	0.000	0.000	0.000	0.000
85	A	99	ARG	1	0.899	0.967	14.057	-17.643	-17.643	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.895	0.939	15.324	-17.066	-17.066	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.795	-0.888	19.413	12.888	12.888	0.000	0.000	0.000	0.000
88	A	102	ILE	0	-0.036	0.002	22.834	-0.611	-0.611	0.000	0.000	0.000	0.000
89	A	103	ARG	1	0.800	0.899	23.333	-9.788	-9.788	0.000	0.000	0.000	0.000
90	A	104	GLY	0	-0.021	-0.024	24.927	0.219	0.219	0.000	0.000	0.000	0.000
91	A	105	ILE	0	-0.002	0.008	26.366	-0.203	-0.203	0.000	0.000	0.000	0.000
92	A	106	ALA	0	-0.047	-0.014	28.886	0.085	0.085	0.000	0.000	0.000	0.000
93	A	107	VAL	0	0.018	0.003	31.873	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	108	ARG	1	0.829	0.894	34.370	-8.478	-8.478	0.000	0.000	0.000	0.000
95	A	109	ARG	1	1.009	1.006	37.064	-7.821	-7.821	0.000	0.000	0.000	0.000
96	A	110	SER	0	-0.018	-0.012	40.862	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	111	SER	0	-0.034	-0.021	44.151	0.026	0.026	0.000	0.000	0.000	0.000
98	A	112	CYS	0	-0.063	-0.056	46.902	-0.176	-0.176	0.000	0.000	0.000	0.000
99	A	113	ASP	-1	-0.825	-0.879	47.049	6.242	6.242	0.000	0.000	0.000	0.000
100	A	114	THR	0	-0.043	-0.020	43.915	0.092	0.092	0.000	0.000	0.000	0.000
101	A	115	VAL	0	-0.025	-0.009	37.906	0.044	0.044	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.829	-0.888	38.412	7.554	7.554	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.046	-0.037	32.777	0.215	0.215	0.000	0.000	0.000	0.000
104	A	118	ASP	-1	-0.806	-0.865	33.953	8.304	8.304	0.000	0.000	0.000	0.000
105	A	119	ILE	0	-0.010	-0.024	28.718	0.342	0.342	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.823	-0.902	29.199	9.659	9.659	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.007	-0.009	27.653	0.433	0.433	0.000	0.000	0.000	0.000
108	A	122	GLN	0	-0.020	-0.018	22.244	-0.505	-0.505	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.909	-0.945	26.160	9.794	9.794	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.841	0.907	23.055	-12.023	-12.023	0.000	0.000	0.000	0.000
111	A	125	PRO	0	-0.020	-0.011	26.528	-0.350	-0.350	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.864	-0.928	26.191	10.646	10.646	0.000	0.000	0.000	0.000
113	A	127	TRP	0	-0.083	-0.047	24.746	-0.257	-0.257	0.000	0.000	0.000	0.000
114	A	128	PRO	0	0.043	0.014	30.519	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	129	GLN	0	0.003	-0.024	33.893	0.037	0.037	0.000	0.000	0.000	0.000
116	A	130	SER	0	0.034	0.015	36.063	0.088	0.088	0.000	0.000	0.000	0.000
117	A	131	ALA	0	0.093	0.052	31.166	0.028	0.028	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.900	0.953	31.011	-8.909	-8.909	0.000	0.000	0.000	0.000
119	A	133	LEU	0	-0.020	-0.007	32.500	0.092	0.092	0.000	0.000	0.000	0.000
120	A	134	TYR	0	0.010	0.013	30.272	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	135	HIS	0	0.026	0.028	25.524	0.022	0.022	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.009	-0.002	30.123	0.169	0.169	0.000	0.000	0.000	0.000
123	A	137	ASN	0	0.005	-0.024	32.197	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	138	VAL	0	0.003	0.024	27.577	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.028	-0.020	26.105	0.090	0.090	0.000	0.000	0.000	0.000
126	A	140	ALA	0	-0.006	0.003	29.372	0.007	0.007	0.000	0.000	0.000	0.000
127	A	141	SER	0	-0.005	-0.018	32.470	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.026	0.015	27.773	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.040	-0.021	29.912	0.061	0.061	0.000	0.000	0.000	0.000
130	A	144	TYR	0	0.012	0.005	30.706	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	145	ALA	0	0.015	0.012	31.144	-0.170	-0.170	0.000	0.000	0.000	0.000
132	A	146	VAL	0	-0.017	-0.002	27.990	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	PHE	0	0.003	-0.020	31.203	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.903	0.971	34.325	-8.743	-8.743	0.000	0.000	0.000	0.000
135	A	149	ASP	-1	-0.923	-0.961	32.846	9.016	9.016	0.000	0.000	0.000	0.000
136	A	150	LEU	0	-0.087	-0.053	30.237	0.029	0.029	0.000	0.000	0.000	0.000
137	A	151	LEU	0	-0.067	-0.044	32.509	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	152	LEU	0	-0.016	0.004	36.174	-0.128	-0.128	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.014	0.005	39.256	-0.147	-0.147	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.919	-0.961	40.800	6.883	6.883	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.045	-0.011	43.644	-0.113	-0.113	0.000	0.000	0.000	0.000
142	A	156	GLU	-1	-0.925	-0.963	43.214	6.876	6.876	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.077	-0.041	38.440	0.073	0.073	0.000	0.000	0.000	0.000
144	A	158	VAL	0	0.017	0.015	42.367	-0.151	-0.151	0.000	0.000	0.000	0.000
145	A	159	ARG	1	0.929	0.957	43.146	-6.981	-6.981	0.000	0.000	0.000	0.000
146	A	160	LEU	0	-0.003	0.016	37.109	0.194	0.194	0.000	0.000	0.000	0.000
147	A	161	ARG	1	0.811	0.900	36.327	-8.248	-8.248	0.000	0.000	0.000	0.000
148	A	162	LEU	0	0.001	-0.006	36.288	0.296	0.296	0.000	0.000	0.000	0.000
149	A	163	PRO	0	-0.023	-0.019	34.923	-0.190	-0.190	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.858	-0.934	37.973	6.897	6.897	0.000	0.000	0.000	0.000
151	A	165	ARG	1	0.813	0.915	37.802	-7.680	-7.680	0.000	0.000	0.000	0.000
152	A	166	ASN	0	-0.019	-0.001	42.648	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	167	GLY	0	0.018	-0.004	45.418	0.070	0.070	0.000	0.000	0.000	0.000
154	A	168	ASP	-1	-0.849	-0.924	46.430	6.278	6.278	0.000	0.000	0.000	0.000
155	A	169	VAL	0	0.053	0.021	45.399	0.160	0.160	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.924	0.977	45.904	-6.043	-6.043	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.018	-0.003	43.927	0.030	0.030	0.000	0.000	0.000	0.000
158	A	172	TYR	0	0.005	-0.001	38.622	0.229	0.229	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.846	-0.930	42.735	6.618	6.618	0.000	0.000	0.000	0.000
160	A	174	GLU	-1	-0.986	-1.002	45.422	6.571	6.571	0.000	0.000	0.000	0.000
161	A	175	TYR	0	-0.128	-0.089	36.113	0.054	0.054	0.000	0.000	0.000	0.000
162	A	176	PHE	0	-0.032	-0.037	36.312	0.116	0.116	0.000	0.000	0.000	0.000
163	A	177	ARG	1	0.872	0.955	41.404	-6.824	-6.824	0.000	0.000	0.000	0.000
164	A	178	VAL	0	0.044	0.034	42.227	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	179	PRO	0	0.008	0.004	45.299	0.026	0.026	0.000	0.000	0.000	0.000
166	A	180	VAL	0	-0.042	-0.019	41.808	0.200	0.200	0.000	0.000	0.000	0.000
167	A	181	TYR	0	-0.004	-0.008	43.451	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.025	-0.015	41.369	0.212	0.212	0.000	0.000	0.000	0.000
169	A	183	ALA	0	0.070	0.028	41.366	-0.179	-0.179	0.000	0.000	0.000	0.000
170	A	184	GLY	0	-0.005	0.022	39.930	0.173	0.173	0.000	0.000	0.000	0.000
171	A	185	ALA	0	0.025	0.006	34.543	0.062	0.062	0.000	0.000	0.000	0.000
172	A	186	GLY	0	0.008	0.002	32.856	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	187	ILE	0	-0.030	-0.013	31.553	-0.212	-0.212	0.000	0.000	0.000	0.000
174	A	188	THR	0	-0.014	-0.013	34.583	0.189	0.189	0.000	0.000	0.000	0.000
175	A	189	PHE	0	-0.004	0.009	33.381	-0.148	-0.148	0.000	0.000	0.000	0.000
176	A	190	THR	0	-0.007	-0.007	37.948	0.050	0.050	0.000	0.000	0.000	0.000
177	A	191	LEU	0	-0.027	-0.023	36.714	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	192	PRO	0	0.106	0.051	41.318	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	193	GLU	-1	-0.932	-0.976	42.515	7.144	7.144	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.872	-0.947	42.577	6.850	6.850	0.000	0.000	0.000	0.000
181	A	195	LEU	0	-0.007	-0.002	39.295	0.079	0.079	0.000	0.000	0.000	0.000
182	A	196	LEU	0	-0.088	-0.041	37.473	0.233	0.233	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.971	-0.983	38.548	7.189	7.189	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.003	0.018	40.598	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	199	GLU	-1	-0.934	-0.981	38.880	7.888	7.888	0.000	0.000	0.000	0.000
186	A	200	ILE	0	-0.036	-0.005	32.735	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	201	ALA	0	0.040	0.016	36.539	0.010	0.010	0.000	0.000	0.000	0.000
188	A	202	THR	0	-0.082	-0.066	32.708	-0.090	-0.090	0.000	0.000	0.000	0.000
189	A	203	ALA	0	-0.001	0.027	33.329	0.323	0.323	0.000	0.000	0.000	0.000
190	A	204	ASN	0	-0.004	-0.030	31.791	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	205	SER	0	0.086	0.037	31.284	0.388	0.388	0.000	0.000	0.000	0.000
192	A	206	ALA	0	0.043	0.010	30.724	0.312	0.312	0.000	0.000	0.000	0.000
193	A	207	VAL	0	-0.014	-0.007	26.941	0.438	0.438	0.000	0.000	0.000	0.000
194	A	208	PHE	0	0.049	0.051	26.486	0.651	0.651	0.000	0.000	0.000	0.000
195	A	209	GLN	0	0.010	-0.011	26.119	0.795	0.795	0.000	0.000	0.000	0.000
196	A	210	ALA	0	-0.027	-0.012	24.740	0.524	0.524	0.000	0.000	0.000	0.000
197	A	211	SER	0	-0.002	-0.025	22.307	0.822	0.822	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.022	-0.008	21.193	0.823	0.823	0.000	0.000	0.000	0.000
199	A	213	ALA	0	-0.031	-0.004	20.359	0.736	0.736	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.046	-0.019	17.986	0.991	0.991	0.000	0.000	0.000	0.000
201	A	215	GLY	0	0.051	0.054	16.458	1.082	1.082	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.026	0.007	12.540	0.274	0.274	0.000	0.000	0.000	0.000
203	A	217	LYS	1	0.989	0.977	11.029	-19.983	-19.983	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.017	-0.005	13.501	-0.964	-0.964	0.000	0.000	0.000	0.000
205	A	219	PHE	0	0.069	0.034	15.154	-0.590	-0.590	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.048	0.024	17.385	-1.465	-1.465	0.000	0.000	0.000	0.000
207	A	221	THR	0	-0.057	-0.022	17.345	-0.683	-0.683	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.944	0.967	16.594	-15.231	-15.231	0.000	0.000	0.000	0.000
209	A	223	VAL	0	0.077	0.037	21.462	-0.497	-0.497	0.000	0.000	0.000	0.000
210	A	224	THR	0	-0.047	-0.017	22.492	-0.525	-0.525	0.000	0.000	0.000	0.000
211	A	225	ARG	1	0.897	0.958	24.195	-10.856	-10.856	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.903	-0.956	25.444	10.245	10.245	0.000	0.000	0.000	0.000
213	A	227	MET	0	-0.057	-0.015	25.975	-0.249	-0.249	0.000	0.000	0.000	0.000
214	A	228	GLY	0	0.017	0.015	29.354	-0.245	-0.245	0.000	0.000	0.000	0.000
215	A	229	GLY	0	-0.015	0.001	27.758	-0.187	-0.187	0.000	0.000	0.000	0.000
216	A	230	TYR	0	-0.007	-0.042	21.108	0.334	0.334	0.000	0.000	0.000	0.000
217	A	231	ARG	1	0.958	0.979	27.717	-8.206	-8.206	0.000	0.000	0.000	0.000
218	A	232	GLN	0	0.041	0.026	31.146	-0.235	-0.235	0.000	0.000	0.000	0.000
219	A	233	ARG	1	0.882	0.937	21.920	-12.437	-12.437	0.000	0.000	0.000	0.000
220	A	234	ILE	0	-0.050	-0.042	27.805	0.103	0.103	0.000	0.000	0.000	0.000
221	A	235	VAL	0	0.014	0.007	29.723	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	236	ALA	0	0.072	0.044	30.632	-0.108	-0.108	0.000	0.000	0.000	0.000
223	A	237	LEU	0	-0.063	-0.026	26.540	0.043	0.043	0.000	0.000	0.000	0.000
224	A	238	LEU	0	-0.030	-0.047	30.272	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	239	GLU	-1	-0.935	-0.966	33.137	8.148	8.148	0.000	0.000	0.000	0.000
226	A	240	VAL	0	-0.023	0.009	31.395	-0.131	-0.131	0.000	0.000	0.000	0.000
227	A	241	LEU	0	-0.122	-0.050	29.905	0.026	0.026	0.000	0.000	0.000	0.000
228	A	242	GLN	0	0.039	0.006	34.138	-0.281	-0.281	0.000	0.000	0.000	0.000
229	A	243	ASP	-1	-0.900	-0.936	37.506	7.983	7.983	0.000	0.000	0.000	0.000
230	A	244	ARG	1	0.890	0.947	32.800	-9.206	-9.206	0.000	0.000	0.000	0.000
231	A	245	TYR	0	0.048	0.017	34.432	0.078	0.078	0.000	0.000	0.000	0.000
232	A	246	PRO	0	-0.013	0.020	29.066	0.029	0.029	0.000	0.000	0.000	0.000
233	A	247	SER	0	0.050	0.025	27.912	-0.076	-0.076	0.000	0.000	0.000	0.000
234	A	248	ILE	0	0.060	0.013	26.227	0.201	0.201	0.000	0.000	0.000	0.000
235	A	249	ALA	0	0.008	0.007	24.137	0.359	0.359	0.000	0.000	0.000	0.000
236	A	250	TRP	0	-0.032	-0.018	23.203	0.642	0.642	0.000	0.000	0.000	0.000
237	A	251	VAL	0	0.084	0.038	23.984	0.410	0.410	0.000	0.000	0.000	0.000
238	A	252	ALA	0	-0.012	-0.012	21.579	0.271	0.271	0.000	0.000	0.000	0.000
239	A	253	ARG	1	0.927	0.966	19.097	-13.165	-13.165	0.000	0.000	0.000	0.000
240	A	254	GLN	0	-0.019	0.002	19.367	0.819	0.819	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.018	0.018	21.121	0.199	0.199	0.000	0.000	0.000	0.000
242	A	256	LYS	1	0.815	0.917	13.856	-18.320	-18.320	0.000	0.000	0.000	0.000
243	A	257	VAL	0	-0.048	-0.025	16.524	0.499	0.499	0.000	0.000	0.000	0.000
244	A	258	THR	0	0.030	0.030	16.774	-0.263	-0.263	0.000	0.000	0.000	0.000
245	A	259	GLU	-1	-0.785	-0.919	19.285	11.487	11.487	0.000	0.000	0.000	0.000
246	A	260	ARG	1	0.956	0.984	17.913	-14.097	-14.097	0.000	0.000	0.000	0.000
247	A	261	THR	0	-0.052	-0.056	19.454	-0.269	-0.269	0.000	0.000	0.000	0.000
248	A	262	LEU	0	0.028	0.024	22.006	-0.270	-0.270	0.000	0.000	0.000	0.000
249	A	263	ARG	1	0.928	0.956	24.267	-10.952	-10.952	0.000	0.000	0.000	0.000
250	A	264	ARG	1	0.948	0.982	24.406	-11.079	-11.079	0.000	0.000	0.000	0.000
251	A	265	ARG	1	0.982	0.979	18.881	-13.176	-13.176	0.000	0.000	0.000	0.000
252	A	266	LEU	0	-0.021	-0.002	26.527	-0.190	-0.190	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.010	0.006	29.503	-0.275	-0.275	0.000	0.000	0.000	0.000
254	A	268	ASP	-1	-0.939	-0.959	27.683	9.796	9.796	0.000	0.000	0.000	0.000
255	A	269	GLU	-1	-0.873	-0.922	28.994	9.639	9.639	0.000	0.000	0.000	0.000
256	A	270	GLY	0	0.013	0.021	32.491	-0.230	-0.230	0.000	0.000	0.000	0.000
257	A	271	THR	0	-0.034	-0.030	32.758	-0.159	-0.159	0.000	0.000	0.000	0.000
258	A	272	ASN	0	-0.032	-0.034	32.213	0.242	0.242	0.000	0.000	0.000	0.000
259	A	273	TYR	0	0.022	-0.025	30.046	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	274	ARG	1	0.898	0.961	32.133	-8.442	-8.442	0.000	0.000	0.000	0.000
261	A	275	GLU	-1	-0.829	-0.905	35.530	7.659	7.659	0.000	0.000	0.000	0.000
262	A	276	VAL	0	-0.014	0.000	32.541	-0.117	-0.117	0.000	0.000	0.000	0.000
263	A	277	LEU	0	-0.024	-0.026	33.601	-0.108	-0.108	0.000	0.000	0.000	0.000
264	A	278	ASP	-1	-0.844	-0.944	35.991	7.566	7.566	0.000	0.000	0.000	0.000
265	A	279	LEU	0	-0.022	0.003	38.166	-0.195	-0.195	0.000	0.000	0.000	0.000
266	A	280	VAL	0	0.036	0.028	35.790	-0.132	-0.132	0.000	0.000	0.000	0.000
267	A	281	ARG	1	0.834	0.919	39.121	-7.933	-7.933	0.000	0.000	0.000	0.000
268	A	282	HIS	0	-0.009	-0.001	41.338	-0.132	-0.132	0.000	0.000	0.000	0.000
269	A	283	ASP	-1	-0.941	-0.975	42.027	7.002	7.002	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.953	0.981	37.297	-8.164	-8.164	0.000	0.000	0.000	0.000
271	A	285	ALA	0	-0.022	-0.032	44.056	-0.138	-0.138	0.000	0.000	0.000	0.000
272	A	286	ARG	1	0.936	0.979	45.412	-6.767	-6.767	0.000	0.000	0.000	0.000
273	A	287	GLN	0	-0.011	-0.013	46.554	-0.113	-0.113	0.000	0.000	0.000	0.000
274	A	288	LEU	0	0.008	0.004	45.297	-0.085	-0.085	0.000	0.000	0.000	0.000
275	A	289	LEU	0	-0.063	-0.027	49.718	-0.099	-0.099	0.000	0.000	0.000	0.000
276	A	290	ARG	1	0.968	0.989	52.152	-5.913	-5.913	0.000	0.000	0.000	0.000
277	A	291	ASP	-1	-0.895	-0.945	52.328	5.912	5.912	0.000	0.000	0.000	0.000
278	A	292	GLU	-1	-0.925	-0.966	54.310	5.369	5.369	0.000	0.000	0.000	0.000
279	A	293	ARG	1	0.889	0.941	55.226	-5.658	-5.658	0.000	0.000	0.000	0.000
280	A	294	LEU	0	-0.010	0.031	49.797	0.052	0.052	0.000	0.000	0.000	0.000
281	A	295	ARG	1	0.984	0.986	53.845	-5.842	-5.842	0.000	0.000	0.000	0.000
282	A	296	ILE	0	-0.017	-0.028	52.063	0.101	0.101	0.000	0.000	0.000	0.000
283	A	297	GLU	-1	-0.971	-0.988	50.747	6.177	6.177	0.000	0.000	0.000	0.000
284	A	298	GLU	-1	-0.765	-0.872	49.153	6.209	6.209	0.000	0.000	0.000	0.000
285	A	299	VAL	0	-0.041	-0.019	47.693	0.167	0.167	0.000	0.000	0.000	0.000
286	A	300	ALA	0	-0.036	-0.023	46.326	0.159	0.159	0.000	0.000	0.000	0.000
287	A	301	GLU	-1	-0.886	-0.945	44.610	6.928	6.928	0.000	0.000	0.000	0.000
288	A	302	ARG	1	0.955	0.992	42.975	-6.610	-6.610	0.000	0.000	0.000	0.000
289	A	303	LEU	0	-0.054	-0.017	41.833	0.223	0.223	0.000	0.000	0.000	0.000
290	A	304	GLY	0	0.009	0.004	39.557	0.158	0.158	0.000	0.000	0.000	0.000
291	A	305	TYR	0	-0.091	-0.049	40.253	0.145	0.145	0.000	0.000	0.000	0.000
292	A	306	MET	0	0.010	0.000	39.857	0.020	0.020	0.000	0.000	0.000	0.000
293	A	307	ASP	-1	-0.797	-0.870	43.646	6.562	6.562	0.000	0.000	0.000	0.000
294	A	308	THR	0	0.050	0.007	47.222	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	309	SER	0	-0.008	-0.014	49.898	-0.058	-0.058	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.026	-0.030	44.892	0.012	0.012	0.000	0.000	0.000	0.000
297	A	311	PHE	0	0.041	0.028	46.051	0.033	0.033	0.000	0.000	0.000	0.000
298	A	312	ARG	1	0.931	0.969	47.133	-5.862	-5.862	0.000	0.000	0.000	0.000
299	A	313	HIS	0	-0.008	-0.005	48.172	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	314	ALA	0	-0.020	-0.002	44.409	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	315	PHE	0	0.039	0.018	46.257	0.001	0.001	0.000	0.000	0.000	0.000
302	A	316	ARG	1	0.908	0.963	48.480	-5.714	-5.714	0.000	0.000	0.000	0.000
303	A	317	ARG	1	0.911	0.950	44.912	-6.697	-6.697	0.000	0.000	0.000	0.000
304	A	318	TRP	0	-0.046	-0.001	42.646	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	319	THR	0	0.022	0.008	47.303	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	320	GLY	0	0.016	0.019	50.772	-0.100	-0.100	0.000	0.000	0.000	0.000
307	A	321	GLN	0	-0.051	-0.040	53.191	-0.174	-0.174	0.000	0.000	0.000	0.000
308	A	322	CYS	0	-0.012	-0.015	53.574	0.146	0.146	0.000	0.000	0.000	0.000
309	A	323	ALA	0	0.046	0.018	52.348	-0.034	-0.034	0.000	0.000	0.000	0.000
310	A	324	ASN	0	-0.020	-0.026	54.187	0.033	0.033	0.000	0.000	0.000	0.000
311	A	325	ASP	-1	-0.848	-0.919	57.583	5.193	5.193	0.000	0.000	0.000	0.000
312	A	326	TYR	0	-0.033	-0.024	52.363	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	327	ARG	1	0.833	0.910	54.665	-5.719	-5.719	0.000	0.000	0.000	0.000
314	A	328	GLN	0	-0.064	-0.011	57.109	-0.109	-0.109	0.000	0.000	0.000	0.000
315	A	329	ALA	0	-0.001	0.012	57.675	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)