FMO DATABASE

FMODB ID: 76NMK

Calculation Name: 5EPD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EPD

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A0

Base Structure: X-ray

Registration Date: 2023-09-22

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5448085.83096
FMO2-HF: Nuclear repulsion	5317702.678464
FMO2-HF: Total energy	-130383.152496
FMO2-MP2: Total energy	-130770.826275

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:THR)

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

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.
-8.387	-3.624	8.664	-4.94	-8.487	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.005

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	PHE	0	0.028	0.007	2.327	-4.087	-0.954	0.595	-1.444	-2.284	-0.002
4	A	8	GLN	0	-0.031	0.004	2.179	-3.623	-3.344	8.044	-3.024	-5.299	-0.018
5	A	9	PRO	0	0.012	-0.002	4.514	0.511	0.549	-0.001	-0.017	-0.021	0.000
6	A	10	THR	0	-0.020	-0.007	6.480	0.103	0.103	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.007	0.012	8.601	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.020	-0.002	12.125	0.105	0.105	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.023	0.005	14.572	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.019	-0.006	17.181	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.011	0.008	16.015	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.004	-0.006	12.621	0.014	0.014	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.020	-0.024	10.630	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.048	0.018	10.250	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.037	-0.021	6.587	0.003	0.003	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.924	0.956	3.505	-3.591	-2.872	0.010	-0.270	-0.458	0.002
17	A	21	ILE	0	-0.025	0.002	7.452	0.173	0.173	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.011	-0.010	10.055	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.040	-0.004	13.587	0.014	0.014	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.020	0.003	16.754	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	25	PRO	0	0.007	0.025	18.808	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.056	-0.035	20.909	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.014	-0.004	24.704	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.816	0.892	25.699	-0.166	-0.166	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.046	-0.022	30.031	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.858	0.929	31.056	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.043	-0.006	34.063	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.019	0.001	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.029	-0.008	38.480	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.028	0.013	40.537	0.000	0.000	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.000	0.022	37.285	0.002	0.002	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.014	0.024	36.087	0.007	0.007	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.002	0.012	31.375	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.079	0.043	33.447	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.962	-0.988	32.958	0.060	0.060	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.005	-0.002	31.142	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	41	THR	0	0.001	0.006	28.201	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.027	0.018	27.070	0.009	0.009	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.033	0.010	25.803	0.004	0.004	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.004	0.022	24.062	0.004	0.004	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.018	-0.026	22.006	0.016	0.016	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.015	-0.003	20.946	0.009	0.009	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.083	-0.066	20.727	0.003	0.003	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.798	0.897	18.016	-0.182	-0.182	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.020	-0.006	16.816	0.033	0.033	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.045	-0.020	13.129	0.001	0.001	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.006	-0.011	12.143	0.023	0.023	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.021	0.013	11.142	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.008	-0.014	11.913	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.006	0.001	15.162	0.050	0.050	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.018	-0.010	17.989	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.019	-0.021	20.523	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.885	-0.926	23.980	0.170	0.170	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.026	0.027	26.339	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.012	-0.005	28.194	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.039	0.000	30.942	0.008	0.008	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.033	0.008	33.221	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.010	-0.013	35.534	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	63	GLN	0	-0.048	-0.037	38.503	0.002	0.002	0.000	0.000	0.000	0.000
60	A	64	GLN	0	0.079	0.046	40.983	0.005	0.005	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.003	0.022	37.167	0.002	0.002	0.000	0.000	0.000	0.000
62	A	66	GLN	0	0.010	-0.005	36.093	0.007	0.007	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.023	0.039	36.334	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	68	TYR	0	0.007	0.007	33.264	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	GLN	0	0.037	0.011	36.800	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.871	-0.926	36.622	0.098	0.098	0.000	0.000	0.000	0.000
67	A	71	THR	0	0.006	-0.008	32.892	0.004	0.004	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.020	-0.002	30.981	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.010	-0.005	33.801	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.026	-0.008	31.550	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	TYR	0	0.016	0.001	34.562	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.008	0.004	38.039	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	77	GLN	0	0.015	-0.013	38.226	0.003	0.003	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.017	0.010	38.459	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.006	-0.001	35.491	0.003	0.003	0.000	0.000	0.000	0.000
76	A	80	ILE	0	0.032	0.034	34.074	0.004	0.004	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.788	-0.901	33.628	0.061	0.061	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.074	-0.043	34.404	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	83	TRP	0	0.007	-0.024	27.593	0.002	0.002	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.789	0.913	29.321	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.888	0.946	29.662	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.019	-0.004	25.684	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.003	-0.017	25.002	0.000	0.000	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.020	-0.001	24.764	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.041	-0.026	25.526	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.016	0.006	19.838	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	91	HIS	1	0.829	0.903	20.581	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.925	0.970	21.614	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.860	0.936	19.145	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.004	0.003	17.595	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.037	0.031	16.402	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.841	0.908	16.129	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.022	-0.020	18.192	0.023	0.023	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.012	0.045	19.762	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.041	0.019	22.217	0.008	0.008	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.052	-0.033	23.372	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.020	0.014	25.885	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	102	TRP	0	-0.031	-0.031	29.297	0.008	0.008	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.068	0.020	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.003	0.003	33.646	0.007	0.007	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.030	0.015	35.100	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.907	0.926	37.116	-0.127	-0.127	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.071	-0.015	33.852	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	108	SER	0	0.030	-0.027	37.222	0.001	0.001	0.000	0.000	0.000	0.000
105	A	109	HIS	0	0.048	0.014	40.009	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.036	0.021	43.416	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.039	-0.025	45.577	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.013	0.008	39.612	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	GLN	0	-0.033	-0.013	41.194	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	PRO	0	0.005	-0.008	44.051	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	ASN	0	-0.041	-0.024	47.209	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.006	0.022	49.027	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	GLY	0	-0.023	-0.011	48.952	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.012	-0.006	47.140	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.000	0.012	41.702	0.001	0.001	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.007	0.019	40.839	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.025	0.006	40.284	0.007	0.007	0.000	0.000	0.000	0.000
118	A	122	PRO	0	0.004	0.032	38.704	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.025	-0.001	41.716	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.000	0.010	43.601	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.031	0.020	42.808	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.839	0.906	42.540	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.054	-0.017	38.085	0.003	0.003	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.786	-0.866	39.621	0.095	0.095	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.038	-0.022	35.151	0.005	0.005	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.830	0.896	37.820	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.015	-0.024	37.049	0.010	0.010	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.039	-0.008	36.354	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.054	0.009	38.342	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.036	-0.023	41.527	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.038	-0.015	41.333	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.030	0.021	41.694	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	PHE	0	-0.036	-0.024	35.757	0.004	0.004	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.006	0.008	40.926	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.825	-0.896	41.508	0.101	0.101	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.005	0.006	38.784	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.021	-0.019	42.145	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.852	-0.942	44.035	0.089	0.089	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.050	-0.005	42.871	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.788	0.850	45.204	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.054	-0.035	45.078	0.004	0.004	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.025	-0.008	41.146	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.802	-0.897	45.401	0.073	0.073	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.020	-0.011	44.938	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.906	-0.967	45.630	0.072	0.072	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.795	-0.869	44.870	0.081	0.081	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.025	0.002	40.876	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.041	0.014	40.787	0.004	0.004	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.030	0.016	41.270	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	ILE	0	-0.005	-0.004	37.363	0.002	0.002	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.012	-0.017	36.132	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.815	-0.880	36.704	0.090	0.090	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.782	-0.878	37.752	0.094	0.094	0.000	0.000	0.000	0.000
154	A	158	PHE	0	-0.008	-0.024	31.051	0.003	0.003	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.746	0.854	33.378	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.848	0.918	34.303	-0.094	-0.094	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.021	-0.017	33.307	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.023	0.019	29.938	0.004	0.004	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.045	0.021	30.590	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ASN	0	-0.023	-0.030	33.006	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.022	-0.023	28.237	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.012	-0.011	26.649	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.790	-0.865	29.610	0.061	0.061	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.036	-0.032	30.499	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.001	0.024	28.205	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.062	-0.037	24.371	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.806	-0.879	20.580	0.130	0.130	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.025	0.009	22.060	0.006	0.006	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.035	-0.025	23.550	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.741	-0.847	20.106	0.380	0.380	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.031	0.007	23.926	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	176	HIS	0	0.023	-0.005	25.618	0.026	0.026	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.002	0.003	26.187	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.029	-0.009	24.987	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.047	-0.048	25.117	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	GLY	0	0.034	0.025	28.427	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	181	TYR	0	0.020	0.022	29.022	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.031	0.015	32.951	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.003	-0.007	30.172	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.765	-0.893	28.611	0.218	0.218	0.000	0.000	0.000	0.000
181	A	185	GLN	0	-0.120	-0.072	32.009	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.002	0.008	35.448	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.054	0.037	31.829	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.786	0.883	28.488	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.783	-0.884	34.735	0.128	0.128	0.000	0.000	0.000	0.000
186	A	190	GLY	0	-0.038	-0.011	37.071	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.088	-0.043	37.462	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	192	ASN	0	-0.094	-0.064	38.362	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	193	MET	0	0.009	-0.011	40.360	0.001	0.001	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.718	0.841	42.330	-0.097	-0.097	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.002	-0.016	44.647	0.002	0.002	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.795	-0.865	44.685	0.087	0.087	0.000	0.000	0.000	0.000
193	A	197	THR	0	0.036	-0.005	43.360	0.003	0.003	0.000	0.000	0.000	0.000
194	A	198	TYR	0	-0.062	-0.048	39.095	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.046	0.024	40.203	0.007	0.007	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.040	0.028	41.661	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.060	-0.052	39.830	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.020	0.023	33.722	0.003	0.003	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.841	-0.917	35.554	0.126	0.126	0.000	0.000	0.000	0.000
200	A	204	ASN	0	-0.014	-0.011	36.975	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.869	0.953	35.823	-0.135	-0.135	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.020	-0.010	32.658	0.006	0.006	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.832	0.922	33.591	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	208	LEU	0	0.056	0.031	35.615	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.012	0.005	28.963	0.006	0.006	0.000	0.000	0.000	0.000
206	A	210	LEU	0	0.003	0.008	29.526	0.006	0.006	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.813	-0.890	31.953	0.108	0.108	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.013	-0.005	31.103	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.022	-0.035	26.808	0.004	0.004	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.003	0.006	29.593	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.005	0.003	31.665	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.023	-0.017	28.146	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.014	0.004	27.799	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.064	-0.027	28.874	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.883	-0.913	32.010	0.085	0.085	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.067	-0.037	26.625	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	221	GLY	0	0.065	0.049	26.874	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.027	0.003	24.536	0.013	0.013	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.892	-0.951	21.203	0.170	0.170	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.888	0.939	21.084	-0.110	-0.110	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.020	-0.010	23.071	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.035	0.025	21.252	0.020	0.020	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.037	-0.017	21.734	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	228	ARG	1	0.813	0.907	18.896	-0.357	-0.357	0.000	0.000	0.000	0.000
225	A	229	ILE	0	-0.011	-0.011	22.105	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.049	0.020	22.455	0.031	0.031	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.000	0.010	23.134	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	232	VAL	0	-0.013	0.004	25.292	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.045	-0.024	26.582	0.015	0.015	0.000	0.000	0.000	0.000
230	A	234	PRO	0	0.031	0.018	28.216	0.002	0.002	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.020	-0.005	29.628	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.014	-0.006	32.850	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	GLY	0	-0.002	0.004	32.137	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.038	-0.004	32.820	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.063	0.046	33.549	0.008	0.008	0.000	0.000	0.000	0.000
236	A	240	CYS	0	0.012	-0.012	32.395	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	SER	0	-0.052	-0.046	33.941	0.005	0.005	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.809	-0.879	32.467	0.162	0.162	0.000	0.000	0.000	0.000
239	A	243	PRO	0	0.007	-0.005	28.554	0.001	0.001	0.000	0.000	0.000	0.000
240	A	244	GLN	0	0.014	0.001	24.645	0.012	0.012	0.000	0.000	0.000	0.000
241	A	245	THR	0	0.003	-0.029	28.785	0.007	0.007	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.040	-0.007	30.935	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	247	TYR	0	0.019	-0.028	25.736	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.751	-0.834	26.124	0.252	0.252	0.000	0.000	0.000	0.000
245	A	249	TYR	0	0.030	0.018	27.327	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	250	ILE	0	-0.019	-0.017	26.690	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	251	VAL	0	0.014	0.002	22.106	0.001	0.001	0.000	0.000	0.000	0.000
248	A	252	ASP	-1	-0.816	-0.880	25.159	0.205	0.205	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.854	0.927	27.197	-0.157	-0.157	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.014	-0.006	24.269	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.764	-0.853	22.083	0.265	0.265	0.000	0.000	0.000	0.000
252	A	256	ALA	0	-0.056	-0.019	24.496	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.066	-0.029	27.294	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	258	GLY	0	-0.041	-0.016	24.224	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	259	ILE	0	-0.075	-0.035	22.392	0.001	0.001	0.000	0.000	0.000	0.000
256	A	260	ALA	0	0.014	0.008	18.621	0.021	0.021	0.000	0.000	0.000	0.000
257	A	261	TYR	0	-0.055	-0.063	16.823	0.044	0.044	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.020	0.032	18.057	-0.045	-0.045	0.000	0.000	0.000	0.000
259	A	263	HIS	0	-0.028	-0.025	17.181	0.098	0.098	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.013	0.003	17.375	-0.063	-0.063	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.034	-0.017	17.861	0.052	0.052	0.000	0.000	0.000	0.000
262	A	266	GLU	-1	-0.851	-0.884	15.806	0.625	0.625	0.000	0.000	0.000	0.000
263	A	277	PRO	0	0.001	-0.025	26.705	0.000	0.000	0.000	0.000	0.000	0.000
264	A	278	PHE	0	-0.017	0.000	22.787	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	279	ASP	-1	-0.782	-0.884	21.749	0.336	0.336	0.000	0.000	0.000	0.000
266	A	280	TYR	0	0.046	-0.018	18.361	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	281	GLY	0	0.025	0.019	18.185	0.029	0.029	0.000	0.000	0.000	0.000
268	A	282	SER	0	-0.074	-0.053	19.219	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	283	LEU	0	-0.010	-0.007	20.367	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.796	0.859	11.381	-0.871	-0.871	0.000	0.000	0.000	0.000
271	A	285	ARG	1	0.814	0.909	17.982	-0.303	-0.303	0.000	0.000	0.000	0.000
272	A	286	ARG	1	0.745	0.858	20.045	-0.235	-0.235	0.000	0.000	0.000	0.000
273	A	287	PHE	0	-0.045	0.000	17.910	-0.026	-0.026	0.000	0.000	0.000	0.000
274	A	288	SER	0	-0.055	-0.052	18.594	0.032	0.032	0.000	0.000	0.000	0.000
275	A	289	ARG	1	0.865	0.939	16.669	-0.242	-0.242	0.000	0.000	0.000	0.000
276	A	290	THR	0	-0.016	-0.015	12.863	0.013	0.013	0.000	0.000	0.000	0.000
277	A	291	TYR	0	-0.025	-0.038	13.459	-0.112	-0.112	0.000	0.000	0.000	0.000
278	A	292	ILE	0	-0.027	-0.019	12.495	0.163	0.163	0.000	0.000	0.000	0.000
279	A	293	ALA	0	0.057	0.034	12.162	-0.106	-0.106	0.000	0.000	0.000	0.000
280	A	294	ASN	0	-0.041	-0.026	13.556	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	295	ASN	0	0.056	0.025	13.572	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	296	GLY	0	-0.026	-0.012	16.560	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	297	PHE	0	0.002	-0.012	15.333	0.017	0.017	0.000	0.000	0.000	0.000
284	A	298	ASP	-1	-0.820	-0.940	12.646	0.746	0.746	0.000	0.000	0.000	0.000
285	A	299	LEU	0	-0.006	0.025	6.305	0.209	0.209	0.000	0.000	0.000	0.000
286	A	300	GLU	-1	-0.901	-0.945	7.809	0.966	0.966	0.000	0.000	0.000	0.000
287	A	301	LEU	0	0.015	0.009	9.125	0.113	0.113	0.000	0.000	0.000	0.000
288	A	302	ALA	0	0.012	0.023	8.578	0.085	0.085	0.000	0.000	0.000	0.000
289	A	303	THR	0	-0.015	-0.026	3.615	0.595	0.996	0.016	-0.152	-0.264	0.001
290	A	304	SER	0	-0.065	-0.034	5.483	0.071	0.071	0.000	0.000	0.000	0.000
291	A	305	HIS	0	0.009	-0.015	8.263	-0.114	-0.114	0.000	0.000	0.000	0.000
292	A	306	LEU	0	-0.056	-0.025	4.173	-0.195	-0.002	0.000	-0.033	-0.161	0.000
293	A	307	ALA	0	-0.057	-0.026	5.472	-0.131	-0.131	0.000	0.000	0.000	0.000
294	A	308	ASP	-1	-0.865	-0.913	6.338	0.273	0.273	0.000	0.000	0.000	0.000
295	A	309	GLY	0	0.008	0.018	8.673	-0.183	-0.183	0.000	0.000	0.000	0.000
296	A	310	ARG	1	0.800	0.886	10.357	-0.814	-0.814	0.000	0.000	0.000	0.000
297	A	311	ALA	0	-0.031	-0.016	9.937	-0.148	-0.148	0.000	0.000	0.000	0.000
298	A	312	ASP	-1	-0.764	-0.846	8.447	1.337	1.337	0.000	0.000	0.000	0.000
299	A	313	LEU	0	-0.026	-0.006	7.912	0.286	0.286	0.000	0.000	0.000	0.000
300	A	314	ILE	0	0.018	0.015	7.993	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	315	ALA	0	0.008	0.010	10.564	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	316	PHE	0	0.045	0.026	9.975	-0.040	-0.040	0.000	0.000	0.000	0.000
303	A	317	GLY	0	0.057	0.007	15.420	-0.054	-0.054	0.000	0.000	0.000	0.000
304	A	318	ARG	1	0.968	0.964	19.230	-0.244	-0.244	0.000	0.000	0.000	0.000
305	A	319	PRO	0	0.051	0.036	16.504	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	320	PHE	0	0.122	0.054	13.330	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	321	ILE	0	-0.088	-0.027	18.611	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	322	ALA	0	0.008	-0.003	21.744	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	323	ASN	0	-0.006	0.016	17.590	-0.041	-0.041	0.000	0.000	0.000	0.000
310	A	324	PRO	0	0.015	0.000	17.789	0.035	0.035	0.000	0.000	0.000	0.000
311	A	325	ASP	-1	-0.761	-0.876	15.980	0.133	0.133	0.000	0.000	0.000	0.000
312	A	326	LEU	0	0.012	0.007	13.138	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	327	VAL	0	0.010	0.011	8.713	0.071	0.071	0.000	0.000	0.000	0.000
314	A	328	GLU	-1	-0.740	-0.862	9.933	0.162	0.162	0.000	0.000	0.000	0.000
315	A	329	ARG	1	0.813	0.916	11.701	-0.208	-0.208	0.000	0.000	0.000	0.000
316	A	330	LEU	0	-0.038	-0.008	8.901	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	331	GLN	0	-0.046	-0.025	6.126	-0.118	-0.118	0.000	0.000	0.000	0.000
318	A	332	SER	0	-0.058	-0.047	8.590	-0.205	-0.205	0.000	0.000	0.000	0.000
319	A	333	GLY	0	0.023	0.023	11.347	-0.062	-0.062	0.000	0.000	0.000	0.000
320	A	334	ALA	0	-0.054	-0.008	12.604	0.002	0.002	0.000	0.000	0.000	0.000
321	A	335	PRO	0	0.024	0.002	15.571	0.052	0.052	0.000	0.000	0.000	0.000
322	A	336	LEU	0	-0.022	-0.015	14.514	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	337	ALA	0	-0.035	-0.019	18.462	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	338	GLU	-1	-0.868	-0.940	21.345	0.242	0.242	0.000	0.000	0.000	0.000
325	A	339	VAL	0	-0.059	-0.033	22.973	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	340	ASN	0	0.013	0.005	25.413	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.027	-0.020	29.141	0.002	0.002	0.000	0.000	0.000	0.000
328	A	342	ALA	0	0.007	0.004	29.967	0.001	0.001	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.915	0.978	31.139	-0.097	-0.097	0.000	0.000	0.000	0.000
330	A	344	ILE	0	0.007	0.026	27.317	0.002	0.002	0.000	0.000	0.000	0.000
331	A	345	PHE	0	-0.014	0.003	29.337	0.004	0.004	0.000	0.000	0.000	0.000
332	A	346	GLY	0	0.066	0.042	32.733	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	347	GLY	0	-0.032	-0.015	34.093	0.002	0.002	0.000	0.000	0.000	0.000
334	A	348	SER	0	0.015	-0.005	35.292	0.001	0.001	0.000	0.000	0.000	0.000
335	A	349	ALA	0	0.070	0.024	31.890	0.007	0.007	0.000	0.000	0.000	0.000
336	A	350	ALA	0	-0.001	-0.001	30.946	0.005	0.005	0.000	0.000	0.000	0.000
337	A	351	GLY	0	-0.011	-0.015	29.214	0.002	0.002	0.000	0.000	0.000	0.000
338	A	352	TYR	0	-0.032	-0.024	27.754	0.017	0.017	0.000	0.000	0.000	0.000
339	A	353	THR	0	0.002	-0.015	26.217	0.011	0.011	0.000	0.000	0.000	0.000
340	A	354	ASP	-1	-0.855	-0.905	27.547	0.087	0.087	0.000	0.000	0.000	0.000
341	A	355	TYR	0	0.003	0.021	23.786	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	356	PRO	0	-0.001	0.020	24.203	0.002	0.002	0.000	0.000	0.000	0.000
343	A	357	ARG	1	0.834	0.896	16.554	-0.034	-0.034	0.000	0.000	0.000	0.000
344	A	358	PHE	0	0.027	-0.001	18.577	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	359	SER	0	-0.029	-0.052	20.587	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	360	GLU	-1	-0.929	-0.924	22.864	0.009	0.009	0.000	0.000	0.000	0.000
347	A	361	THR	0	-0.043	-0.035	23.392	0.017	0.017	0.000	0.000	0.000	0.000
348	A	362	THR	0	0.020	0.015	23.389	0.006	0.006	0.000	0.000	0.000	0.000
349	A	363	SER	0	-0.067	-0.037	26.580	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	364	ASP	-1	-0.886	-0.937	27.856	-0.030	-0.030	0.000	0.000	0.000	0.000
351	A	365	ASN	0	-0.071	-0.025	29.753	0.002	0.002	0.000	0.000	0.000	0.000

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