FMO DATABASE

FMODB ID: J23V9

Calculation Name: 3EEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LT20

Base Structure: X-ray

Registration Date: 2023-09-26

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	369
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5949827.467901
FMO2-HF: Nuclear repulsion	5809056.395221
FMO2-HF: Total energy	-140771.07268
FMO2-MP2: Total energy	-141180.120077

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:LEU)

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

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.
-31.757	-17.137	16.453	-10.259	-20.814	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.034	0.013	3.697	-1.300	1.414	-0.021	-1.419	-1.274	0.002
4	A	4	THR	0	-0.049	-0.025	5.797	0.203	0.203	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.800	0.866	8.346	0.997	0.997	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.005	0.016	10.053	-0.104	-0.104	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.002	-0.008	12.605	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.011	-0.007	15.268	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.002	-0.041	15.951	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.090	-0.073	20.858	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.038	0.020	23.381	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.849	-0.908	26.162	-0.131	-0.131	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.025	-0.014	25.015	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.003	-0.012	29.648	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	-0.004	32.750	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.906	-0.944	34.721	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.089	-0.058	36.695	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.020	-0.006	38.415	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.023	-0.005	36.981	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.010	-0.011	41.927	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.023	-0.008	42.548	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.014	-0.025	44.129	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.040	0.022	45.692	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.016	-0.008	44.578	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ARG	0	0.022	0.002	35.508	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.041	-0.011	41.279	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.830	0.888	41.056	0.070	0.070	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.048	0.055	32.993	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.881	-0.940	36.692	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.025	0.022	31.769	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.028	0.001	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.750	-0.842	27.654	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.011	0.011	23.824	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.006	0.000	20.284	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.008	-0.006	18.001	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.032	-0.016	13.577	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.847	0.927	11.678	0.451	0.451	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.002	0.001	7.967	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.752	-0.865	7.128	-0.654	-0.654	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.020	-0.040	2.562	-2.261	-0.710	1.604	-0.908	-2.247	-0.008
41	A	41	ASP	-1	-0.830	-0.914	2.559	-10.609	-7.038	2.067	-2.606	-3.032	-0.032
42	A	42	ALA	0	-0.045	-0.020	2.336	0.882	0.410	3.036	-0.851	-1.713	0.000
43	A	43	GLY	0	-0.006	0.000	3.863	0.336	0.369	0.001	0.047	-0.081	0.000
44	A	44	ILE	0	-0.019	0.007	2.701	-1.167	-0.068	0.777	-0.299	-1.578	0.000
45	A	45	THR	0	0.002	0.008	4.390	-0.856	-0.750	-0.001	-0.020	-0.085	0.000
46	A	46	GLY	0	-0.018	-0.002	7.116	0.231	0.231	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.019	-0.021	8.867	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.020	-0.002	12.246	0.030	0.030	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.774	-0.848	14.618	-0.169	-0.169	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.001	-0.001	18.402	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.021	-0.032	21.197	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.013	0.015	24.635	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.072	0.027	27.455	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.042	-0.024	30.727	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.028	-0.034	30.803	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.014	-0.010	32.949	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.028	0.028	33.231	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.070	0.033	29.564	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.024	-0.009	30.717	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.009	0.000	26.742	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.008	-0.011	27.695	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.096	0.056	25.621	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.029	-0.023	25.490	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.041	0.029	26.275	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.046	-0.008	20.810	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.824	0.876	21.598	0.184	0.184	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.030	0.016	22.025	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.018	0.000	22.275	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.006	-0.013	16.528	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.915	-0.922	18.246	-0.380	-0.380	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.053	-0.034	20.057	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.041	-0.010	16.282	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.033	0.017	14.602	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.018	-0.016	14.065	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.058	-0.020	15.127	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.007	-0.010	10.307	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.001	0.002	9.514	-0.280	-0.280	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.008	0.001	8.425	0.149	0.149	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.035	-0.002	7.360	-0.456	-0.456	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.760	-0.857	3.065	-4.212	-1.839	0.244	-1.094	-1.522	-0.010
81	A	81	PRO	0	0.005	0.003	2.482	-0.279	0.751	1.491	-0.455	-2.066	0.000
82	A	82	ARG	1	0.884	0.905	2.238	-9.831	-8.121	6.054	-2.273	-5.491	0.009
83	A	83	ARG	1	0.782	0.891	4.739	0.736	0.841	-0.001	-0.012	-0.092	0.000
84	A	84	LEU	0	0.091	0.049	7.763	-0.139	-0.139	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.038	0.014	9.837	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.879	-0.912	10.405	-0.493	-0.493	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.034	0.006	8.470	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.758	-0.827	11.654	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.885	0.917	14.746	0.302	0.302	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.001	0.017	13.794	0.034	0.034	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.021	0.002	13.804	0.028	0.028	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.821	-0.883	16.987	-0.241	-0.241	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.068	-0.034	18.949	0.035	0.035	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.027	-0.001	18.340	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.013	0.011	20.363	0.025	0.025	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.030	0.028	22.507	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.009	0.014	24.601	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.025	-0.031	23.137	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.041	0.029	21.451	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.081	0.040	20.848	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.016	-0.005	20.927	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.756	0.860	17.272	0.281	0.281	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.041	0.006	15.969	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.045	0.016	15.558	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.064	0.020	11.735	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.754	-0.848	11.224	-0.379	-0.379	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.017	0.034	11.296	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.030	0.022	10.055	0.035	0.035	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.073	-0.039	6.952	-0.184	-0.184	0.000	0.000	0.000	0.000
110	A	110	TRP	0	0.014	-0.020	6.670	0.121	0.121	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.766	-0.863	8.582	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.031	-0.010	2.427	-0.445	-0.240	1.066	-0.220	-1.052	0.000
113	A	113	ALA	0	-0.027	-0.015	4.459	0.335	0.493	-0.001	-0.021	-0.135	0.000
114	A	114	GLY	0	0.047	0.017	5.682	0.267	0.267	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.081	-0.070	6.148	0.103	0.103	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.049	-0.031	3.058	-0.183	0.223	0.138	-0.126	-0.418	0.000
117	A	117	ALA	0	-0.057	-0.017	4.946	0.288	0.319	-0.001	-0.002	-0.028	0.000
118	A	118	GLY	0	-0.025	-0.003	8.128	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.019	-0.018	10.580	-0.077	-0.077	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.038	0.033	11.675	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.001	0.003	11.292	0.024	0.024	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.024	0.018	13.606	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.790	-0.871	15.702	0.193	0.193	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.049	-0.011	8.718	0.025	0.025	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.078	-0.024	13.350	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.037	-0.015	15.585	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.024	-0.004	18.193	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.000	-0.005	20.018	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.059	-0.048	21.222	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.731	0.781	19.070	-0.166	-0.166	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.083	-0.036	25.492	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.004	0.015	27.855	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.846	0.902	26.125	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.040	0.020	29.501	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.052	-0.009	29.686	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.019	-0.011	32.018	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.007	-0.036	33.585	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.026	-0.011	35.272	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.022	0.007	37.272	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.049	0.023	41.057	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.007	0.000	42.209	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.842	0.904	45.683	0.033	0.033	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.045	-0.043	48.536	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.054	0.030	50.730	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.896	-0.940	51.645	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.834	-0.890	49.095	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.031	-0.030	46.348	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.828	0.892	46.999	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	0.019	48.111	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.078	-0.030	42.768	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.061	0.031	43.394	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.838	-0.918	43.798	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.821	0.899	43.605	0.024	0.024	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.019	-0.023	36.652	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.807	0.891	40.191	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.053	-0.020	42.415	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.815	0.912	37.219	0.028	0.028	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.084	0.043	37.745	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.112	-0.076	33.943	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.031	0.012	36.370	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.023	0.015	35.205	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.013	0.010	37.203	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.017	0.023	35.873	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.008	-0.005	38.014	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.827	0.914	35.348	0.052	0.052	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.033	-0.013	41.644	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.076	0.040	43.376	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.004	0.000	45.698	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.928	-0.991	48.480	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.010	0.024	51.297	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.947	-0.961	52.584	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.839	0.889	48.902	0.036	0.036	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.764	-0.870	48.214	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.002	-0.008	50.090	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.040	-0.016	52.321	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.820	0.901	44.337	0.034	0.034	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.005	0.002	47.051	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.788	0.866	49.230	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.848	-0.913	51.110	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.035	0.020	45.281	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.777	-0.860	46.357	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.920	-0.927	49.748	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.044	-0.032	48.143	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.774	0.893	43.849	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.803	-0.863	45.624	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.063	-0.066	45.800	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.006	0.008	43.180	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.820	-0.887	41.196	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.009	0.004	36.229	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.018	-0.019	39.711	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.034	0.002	35.393	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.029	-0.062	39.338	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.813	-0.899	36.072	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.016	-0.006	39.179	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.049	-0.034	35.651	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.770	0.856	36.181	0.077	0.077	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.010	0.018	40.242	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.095	-0.063	43.489	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	-0.018	45.304	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.905	0.923	44.753	0.050	0.050	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.049	0.030	48.403	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.005	0.026	49.395	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.081	0.038	46.033	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.002	0.006	47.993	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.860	0.921	50.098	0.031	0.031	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.014	0.008	48.378	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.016	0.021	44.881	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.914	0.944	48.769	0.017	0.017	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.074	-0.036	51.847	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.015	-0.007	49.624	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.747	-0.843	49.851	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.897	-0.942	50.848	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.005	-0.003	49.942	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.069	-0.031	47.252	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.000	0.024	45.020	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	MET	0	0.016	0.016	38.449	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.010	0.002	41.169	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.824	-0.901	33.720	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.030	0.008	35.734	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.054	0.023	38.157	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.022	-0.025	40.959	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.844	-0.873	38.621	-0.079	-0.079	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.009	-0.037	37.954	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.108	0.034	34.934	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.805	-0.882	38.159	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.854	-0.886	41.431	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.007	0.012	38.888	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.040	0.013	41.071	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.080	-0.038	42.770	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.017	-0.017	45.028	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.799	0.881	42.191	0.026	0.026	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.031	-0.006	45.374	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.085	-0.044	48.462	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	HIS	0	-0.038	-0.023	44.854	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.013	-0.033	48.000	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.011	0.017	45.790	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.018	0.017	40.904	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.027	-0.033	38.901	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.013	-0.010	34.238	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.024	-0.032	33.250	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.744	-0.880	30.897	-0.074	-0.074	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.844	-0.921	31.435	-0.078	-0.078	0.000	0.000	0.000	0.000
243	A	243	CYS	0	-0.106	-0.034	32.220	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.004	0.018	28.994	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.017	-0.004	27.474	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.015	-0.051	25.955	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.049	0.009	23.198	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.032	-0.015	26.454	0.013	0.013	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.834	-0.879	29.829	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.052	0.023	28.207	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.002	0.000	29.925	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.791	0.868	31.498	0.064	0.064	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.018	-0.015	33.499	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.031	0.018	32.601	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.804	0.895	34.673	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.914	-0.955	36.711	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.001	0.019	38.563	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.043	-0.041	38.179	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.030	-0.017	36.524	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.774	-0.855	37.421	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.011	0.006	33.648	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.027	-0.022	28.348	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.099	0.064	30.628	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.035	-0.024	23.986	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.862	0.923	25.684	0.069	0.069	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.015	0.016	18.849	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.006	-0.025	20.466	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.748	0.863	22.191	0.076	0.076	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.003	-0.004	22.157	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.043	-0.013	20.364	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.024	0.010	17.072	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.025	0.012	13.859	0.019	0.019	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.068	-0.057	13.265	0.053	0.053	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.700	0.813	15.782	0.268	0.268	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.026	0.013	19.441	0.018	0.018	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.021	0.009	18.191	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.848	0.897	17.193	0.145	0.145	0.000	0.000	0.000	0.000
278	A	278	MET	0	-0.019	-0.006	22.037	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.920	18.994	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.853	-0.911	21.674	0.024	0.024	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.060	-0.019	25.096	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.027	0.015	27.895	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.024	0.006	26.071	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.100	-0.065	28.485	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	HIS	0	-0.104	-0.054	30.986	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	GLY	0	-0.039	-0.002	33.350	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.038	-0.005	32.042	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.811	-0.885	31.965	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.074	-0.043	25.393	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.037	0.029	30.301	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.030	-0.011	23.649	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	MET	0	0.011	0.009	25.866	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.053	0.029	23.713	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.068	-0.049	24.315	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.044	0.014	25.985	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.013	-0.035	23.846	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	297	SER	0	0.001	-0.035	21.377	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.030	0.003	20.750	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.030	-0.010	16.588	0.007	0.007	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.036	0.020	18.555	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.793	-0.887	20.756	-0.062	-0.062	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.018	-0.011	17.916	0.016	0.016	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.875	-0.957	16.687	-0.165	-0.165	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.008	-0.012	18.259	0.013	0.013	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.017	0.007	21.188	0.011	0.011	0.000	0.000	0.000	0.000
306	A	306	HIS	0	0.007	-0.019	16.260	0.030	0.030	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.018	0.004	18.943	0.015	0.015	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.013	0.008	20.438	0.013	0.013	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.049	0.035	21.150	0.007	0.007	0.000	0.000	0.000	0.000
310	A	310	THR	0	-0.114	-0.041	18.809	0.010	0.010	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.008	-0.010	22.215	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	PRO	0	-0.023	-0.004	25.869	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.700	-0.843	28.696	0.046	0.046	0.000	0.000	0.000	0.000
314	A	314	HIS	0	-0.032	-0.013	30.684	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.022	0.023	30.706	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	CYS	0	-0.080	-0.033	27.815	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.009	-0.008	30.356	0.002	0.002	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.032	-0.016	31.543	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.001	0.004	25.428	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	TRP	0	-0.031	-0.028	27.319	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.058	0.026	26.871	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	CYS	0	-0.012	0.017	26.531	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.019	-0.040	25.436	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.815	-0.878	28.192	-0.028	-0.028	0.000	0.000	0.000	0.000
325	A	325	MET	0	-0.065	-0.019	31.062	0.004	0.004	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.032	-0.008	27.820	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.046	-0.016	31.833	0.006	0.006	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.008	-0.006	28.038	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.769	-0.856	25.515	-0.063	-0.063	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.026	0.013	21.770	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.000	-0.015	20.993	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.008	0.011	22.413	0.012	0.012	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.005	-0.004	25.591	0.011	0.011	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.760	0.865	19.065	0.080	0.080	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.054	0.023	20.408	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.021	0.005	20.136	0.007	0.007	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.810	0.865	23.190	0.031	0.031	0.000	0.000	0.000	0.000
338	A	338	ASN	0	0.007	-0.011	26.759	0.012	0.012	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.071	-0.027	28.082	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.896	-0.955	31.595	0.014	0.014	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.053	0.053	34.477	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	HIS	0	-0.063	-0.047	30.980	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.014	-0.003	24.663	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.016	-0.016	25.826	0.012	0.012	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.013	0.003	19.314	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	346	PRO	0	-0.019	-0.018	17.824	0.011	0.011	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.798	-0.869	18.297	0.169	0.169	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.079	-0.033	14.660	0.025	0.025	0.000	0.000	0.000	0.000
349	A	349	PRO	0	-0.006	-0.014	11.267	-0.023	-0.023	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.008	0.019	9.986	-0.051	-0.051	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.011	-0.026	10.710	0.015	0.015	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.008	0.017	13.412	0.004	0.004	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.020	-0.010	15.071	0.004	0.004	0.000	0.000	0.000	0.000
354	A	354	HIS	1	0.808	0.899	10.347	0.163	0.163	0.000	0.000	0.000	0.000
355	A	355	PRO	0	0.075	0.056	15.643	0.033	0.033	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.853	-0.923	17.921	-0.097	-0.097	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.796	-0.872	15.387	-0.327	-0.327	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.942	-0.956	19.993	-0.111	-0.111	0.000	0.000	0.000	0.000
359	A	359	ALA	0	-0.008	-0.005	23.336	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.086	-0.045	18.882	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.020	0.025	22.987	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.940	-0.976	22.517	-0.205	-0.205	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.056	-0.032	19.013	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	VAL	0	-0.019	0.000	21.164	0.007	0.007	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.017	-0.004	20.477	0.008	0.008	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.027	-0.018	16.068	-0.022	-0.022	0.000	0.000	0.000	0.000
367	A	367	TYR	0	-0.038	-0.028	15.340	0.018	0.018	0.000	0.000	0.000	0.000
368	A	368	SER	0	0.019	-0.007	13.175	-0.073	-0.073	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.841	-0.896	9.828	-1.648	-1.648	0.000	0.000	0.000	0.000

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