FMO DATABASE

FMODB ID: MN89Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5445181.420557
FMO2-HF: Nuclear repulsion	5314799.676614
FMO2-HF: Total energy	-130381.743943
FMO2-MP2: Total energy	-130769.517815

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.
-4.732	-4.876	15.958	-6.249	-9.564	-0.028

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 : 0.014 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	PHE	0	0.039	0.007	1.813	-1.563	-0.452	3.592	-1.774	-2.928	-0.005
4	A	8	GLN	0	-0.019	0.015	2.043	-4.170	-6.333	12.357	-4.239	-5.955	-0.023
5	A	9	PRO	0	0.002	-0.005	4.233	0.580	0.638	0.000	-0.023	-0.035	0.000
6	A	10	THR	0	-0.031	-0.013	6.499	0.096	0.096	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.007	0.013	8.623	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.013	0.001	12.149	0.115	0.115	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.021	0.004	14.598	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.014	-0.002	17.201	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.031	-0.002	15.929	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	16	THR	0	0.007	-0.001	13.319	0.027	0.027	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.016	-0.020	10.607	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.044	0.017	10.275	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.037	-0.012	6.402	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.923	0.954	4.029	-2.446	-2.079	0.001	-0.092	-0.276	0.000
17	A	21	ILE	0	-0.027	0.002	6.777	0.229	0.229	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.007	-0.009	9.582	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.030	0.005	13.333	0.021	0.021	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.017	-0.004	16.234	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.007	0.025	18.758	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.054	-0.041	20.406	0.005	0.005	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.016	0.002	24.326	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.806	0.883	25.057	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.022	-0.009	29.422	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.852	0.932	30.443	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.027	0.005	33.535	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.018	0.002	34.775	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.032	-0.005	38.066	0.003	0.003	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.022	0.010	40.192	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.007	0.017	36.947	0.001	0.001	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.012	0.024	35.746	0.005	0.005	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.014	0.020	31.087	0.000	0.000	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.082	0.045	32.994	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.968	-0.992	32.609	0.029	0.029	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.000	-0.004	30.668	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.025	-0.021	27.634	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.025	0.012	26.722	0.005	0.005	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.029	0.005	25.536	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.006	0.017	23.653	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.006	-0.049	21.701	0.010	0.010	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.010	-0.007	20.640	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.089	-0.056	20.487	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.797	0.873	17.597	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.018	-0.007	16.464	0.021	0.021	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.042	-0.008	13.029	0.003	0.003	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.007	-0.012	11.947	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.009	0.019	11.025	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.013	-0.017	11.823	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.005	0.001	15.000	0.046	0.046	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.016	-0.007	17.847	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.023	-0.024	20.346	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.892	-0.911	23.615	0.130	0.130	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.034	0.030	25.967	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.013	-0.005	28.202	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.034	0.018	30.864	0.010	0.010	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.045	0.004	33.219	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	SER	0	0.015	0.008	35.550	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	63	GLN	0	-0.034	-0.029	38.515	0.002	0.002	0.000	0.000	0.000	0.000
60	A	64	GLN	0	0.073	0.046	40.995	0.005	0.005	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.004	0.016	37.177	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	GLN	0	0.023	0.006	36.104	0.008	0.008	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.032	0.042	36.335	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	TYR	0	-0.015	0.012	33.269	0.004	0.004	0.000	0.000	0.000	0.000
65	A	69	GLN	0	0.087	0.055	36.711	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.905	-0.954	36.106	0.076	0.076	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.039	-0.047	32.684	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.005	0.001	30.601	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.017	-0.010	33.505	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.026	0.001	31.696	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	75	TYR	0	-0.003	-0.003	34.455	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.015	-0.005	38.039	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	77	GLN	0	0.018	-0.006	38.211	0.004	0.004	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.008	0.007	38.344	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.002	-0.004	35.207	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	ILE	0	0.028	0.035	33.962	0.002	0.002	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.833	-0.933	33.530	0.032	0.032	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.058	-0.039	34.223	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	TRP	0	-0.005	-0.031	27.104	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.919	0.990	29.210	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.926	0.969	29.635	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.011	0.001	25.520	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.005	-0.024	24.941	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.023	-0.004	24.776	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.044	-0.029	25.565	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.015	0.010	19.787	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	91	HIS	1	0.832	0.907	20.587	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.925	0.973	21.686	0.023	0.023	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.858	0.932	19.082	0.032	0.032	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.002	0.005	17.650	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.039	0.032	16.448	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.885	0.938	15.854	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.033	-0.020	18.162	0.019	0.019	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.015	0.046	19.840	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.045	0.019	22.250	0.007	0.007	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.043	-0.026	23.676	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.016	0.013	25.900	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	102	TRP	0	-0.023	-0.021	29.314	0.011	0.011	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.058	0.016	31.393	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.002	0.000	33.613	0.008	0.008	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.028	0.017	35.112	0.004	0.004	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.927	0.940	37.064	-0.125	-0.125	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.060	-0.009	33.920	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	108	SER	0	0.032	-0.031	37.228	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	HIS	0	0.041	0.008	40.016	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.038	0.021	43.420	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.044	-0.028	45.534	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.019	0.005	39.591	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	GLN	0	-0.031	-0.014	41.169	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	PRO	0	0.001	-0.008	44.057	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	ASN	0	-0.037	-0.021	47.219	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.002	0.021	49.034	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	GLY	0	-0.022	-0.012	48.963	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.009	-0.008	47.150	0.002	0.002	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.005	0.017	41.803	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.002	0.014	40.874	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.019	0.001	40.308	0.007	0.007	0.000	0.000	0.000	0.000
118	A	122	PRO	0	-0.001	0.036	38.796	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.053	0.017	41.734	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.004	0.012	43.616	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.022	0.017	42.635	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.917	0.970	42.550	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.045	-0.011	38.135	0.003	0.003	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.866	-0.936	39.578	0.095	0.095	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.041	-0.024	35.258	0.006	0.006	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.896	0.944	37.800	-0.101	-0.101	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.021	-0.029	37.046	0.009	0.009	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.047	-0.013	35.310	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.049	0.008	38.131	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.013	-0.006	41.248	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.051	-0.036	40.667	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.022	0.014	41.198	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	PHE	0	-0.040	-0.026	35.673	0.003	0.003	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.021	0.004	40.786	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.852	-0.926	41.507	0.095	0.095	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.016	-0.007	38.787	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.028	-0.020	42.149	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.860	-0.946	44.042	0.084	0.084	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.039	-0.003	42.830	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.809	0.863	45.215	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.049	-0.035	45.091	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.047	-0.022	41.341	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.842	-0.923	45.420	0.068	0.068	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.025	-0.015	44.987	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.916	-0.971	45.654	0.067	0.067	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.777	-0.860	45.091	0.072	0.072	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.016	0.007	40.899	0.002	0.002	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.037	0.012	40.812	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.022	0.011	41.295	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.022	0.014	37.406	0.002	0.002	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.014	-0.018	36.208	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.839	-0.905	36.707	0.075	0.075	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.907	-0.946	38.208	0.078	0.078	0.000	0.000	0.000	0.000
154	A	158	PHE	0	-0.029	-0.032	31.285	0.002	0.002	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.783	0.893	33.409	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.966	0.978	34.333	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.019	-0.011	33.274	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.023	0.013	29.937	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.046	0.019	30.621	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	ASN	0	-0.010	-0.019	33.036	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.021	-0.018	28.242	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.009	-0.008	27.029	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.883	-0.931	29.640	0.035	0.035	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.049	-0.035	30.482	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.007	0.027	28.235	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.062	-0.035	24.311	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.838	-0.911	20.659	0.057	0.057	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.022	0.005	22.089	0.007	0.007	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.026	-0.021	23.580	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.761	-0.878	20.261	0.330	0.330	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.028	0.009	23.946	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	176	HIS	0	0.015	-0.013	25.638	0.027	0.027	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.006	0.007	26.209	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.034	-0.013	24.993	0.005	0.005	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.048	-0.045	24.638	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	180	GLY	0	0.045	0.020	28.436	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.014	-0.001	29.284	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.027	0.011	32.963	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.007	-0.010	30.251	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.759	-0.869	28.989	0.211	0.211	0.000	0.000	0.000	0.000
181	A	185	GLN	0	-0.110	-0.075	32.027	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.020	0.002	35.470	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.062	0.032	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.778	0.874	28.521	-0.217	-0.217	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.796	-0.911	34.752	0.134	0.134	0.000	0.000	0.000	0.000
186	A	190	GLY	0	-0.012	0.011	37.107	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.105	-0.057	37.488	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	192	ASN	0	-0.095	-0.056	38.443	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	193	MET	0	0.020	-0.019	40.377	0.001	0.001	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.712	0.845	42.204	-0.094	-0.094	0.000	0.000	0.000	0.000
191	A	195	THR	0	0.004	-0.008	44.669	0.002	0.002	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.782	-0.856	44.663	0.086	0.086	0.000	0.000	0.000	0.000
193	A	197	THR	0	0.044	-0.005	43.307	0.003	0.003	0.000	0.000	0.000	0.000
194	A	198	TYR	0	-0.054	-0.058	39.037	0.004	0.004	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.043	0.022	40.227	0.006	0.006	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.046	0.035	41.684	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.026	-0.017	40.096	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.028	0.026	33.774	0.002	0.002	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.889	-0.964	35.581	0.132	0.132	0.000	0.000	0.000	0.000
200	A	204	ASN	0	-0.019	-0.012	37.003	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.864	0.957	35.962	-0.140	-0.140	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.014	-0.008	32.634	0.004	0.004	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.826	0.923	33.618	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	208	LEU	0	0.053	0.030	35.697	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.008	0.006	28.869	0.005	0.005	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.007	-0.002	29.666	0.004	0.004	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.822	-0.884	31.982	0.102	0.102	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.015	-0.005	31.208	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.019	-0.029	26.784	0.002	0.002	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.004	0.005	29.593	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.002	0.005	31.665	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.025	-0.015	28.194	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.016	0.004	27.834	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.061	-0.032	28.901	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.908	-0.929	32.036	0.065	0.065	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.070	-0.029	26.743	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	221	GLY	0	0.098	0.066	26.897	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.031	0.008	24.396	0.010	0.010	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.910	-0.962	21.238	0.133	0.133	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.854	0.916	21.110	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.018	-0.013	23.099	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.032	0.023	21.281	0.020	0.020	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.031	-0.013	21.752	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	228	ARG	1	0.881	0.961	19.266	-0.309	-0.309	0.000	0.000	0.000	0.000
225	A	229	ILE	0	-0.015	-0.013	22.124	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.041	0.010	22.471	0.029	0.029	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.014	0.022	23.105	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	232	VAL	0	-0.005	0.003	25.175	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.043	-0.015	26.589	0.013	0.013	0.000	0.000	0.000	0.000
230	A	234	PRO	0	0.035	0.024	28.315	0.004	0.004	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.019	-0.007	29.630	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.023	-0.009	32.873	0.002	0.002	0.000	0.000	0.000	0.000
233	A	237	GLY	0	0.011	0.008	32.145	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.048	-0.002	32.839	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.022	0.028	33.560	0.010	0.010	0.000	0.000	0.000	0.000
236	A	240	CYS	0	0.044	0.008	32.420	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	SER	0	-0.038	-0.017	33.955	0.007	0.007	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.826	-0.882	32.563	0.179	0.179	0.000	0.000	0.000	0.000
239	A	243	PRO	0	0.022	-0.014	28.551	0.001	0.001	0.000	0.000	0.000	0.000
240	A	244	GLN	0	0.009	0.008	24.870	0.014	0.014	0.000	0.000	0.000	0.000
241	A	245	THR	0	0.013	-0.025	28.809	0.006	0.006	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.047	-0.012	30.880	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	247	TYR	0	0.012	-0.035	25.741	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.751	-0.846	26.142	0.277	0.277	0.000	0.000	0.000	0.000
245	A	249	TYR	0	0.021	0.019	27.355	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	250	ILE	0	-0.022	-0.017	26.604	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	251	VAL	0	0.006	-0.004	22.111	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	252	ASP	-1	-0.823	-0.895	25.192	0.222	0.222	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.873	0.926	27.230	-0.156	-0.156	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.028	-0.012	24.220	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.801	-0.902	22.323	0.265	0.265	0.000	0.000	0.000	0.000
252	A	256	ALA	0	-0.059	-0.018	24.496	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.069	-0.032	27.374	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	258	GLY	0	-0.046	-0.020	24.229	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	259	ILE	0	-0.067	-0.030	22.512	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	260	ALA	0	0.010	0.004	18.646	0.023	0.023	0.000	0.000	0.000	0.000
257	A	261	TYR	0	-0.047	-0.053	16.796	0.040	0.040	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.022	0.034	18.072	-0.045	-0.045	0.000	0.000	0.000	0.000
259	A	263	HIS	0	-0.030	-0.029	17.206	0.096	0.096	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.006	-0.003	17.394	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.027	-0.017	17.874	0.051	0.051	0.000	0.000	0.000	0.000
262	A	266	GLU	-1	-0.893	-0.946	15.756	0.666	0.666	0.000	0.000	0.000	0.000
263	A	277	PRO	0	0.013	-0.001	26.693	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	278	PHE	0	-0.032	-0.022	22.699	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	279	ASP	-1	-0.828	-0.911	21.947	0.388	0.388	0.000	0.000	0.000	0.000
266	A	280	TYR	0	0.042	-0.012	18.464	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	281	GLY	0	0.024	0.020	18.207	0.031	0.031	0.000	0.000	0.000	0.000
268	A	282	SER	0	-0.101	-0.071	19.243	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	283	LEU	0	0.006	-0.001	20.344	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.817	0.894	11.475	-0.930	-0.930	0.000	0.000	0.000	0.000
271	A	285	ARG	1	0.874	0.941	18.012	-0.356	-0.356	0.000	0.000	0.000	0.000
272	A	286	ARG	1	0.780	0.904	20.078	-0.263	-0.263	0.000	0.000	0.000	0.000
273	A	287	PHE	0	-0.041	0.003	18.024	-0.030	-0.030	0.000	0.000	0.000	0.000
274	A	288	SER	0	-0.056	-0.026	18.594	0.042	0.042	0.000	0.000	0.000	0.000
275	A	289	ARG	1	0.901	0.964	16.686	-0.233	-0.233	0.000	0.000	0.000	0.000
276	A	290	THR	0	0.002	-0.013	12.456	0.046	0.046	0.000	0.000	0.000	0.000
277	A	291	TYR	0	-0.003	0.002	13.500	-0.114	-0.114	0.000	0.000	0.000	0.000
278	A	292	ILE	0	-0.029	-0.020	12.522	0.158	0.158	0.000	0.000	0.000	0.000
279	A	293	ALA	0	0.058	0.028	12.259	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	294	ASN	0	-0.088	-0.052	13.563	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	295	ASN	0	0.053	0.025	13.528	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	296	GLY	0	-0.019	-0.008	16.668	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	297	PHE	0	-0.003	-0.011	15.731	0.028	0.028	0.000	0.000	0.000	0.000
284	A	298	ASP	-1	-0.837	-0.948	12.806	0.789	0.789	0.000	0.000	0.000	0.000
285	A	299	LEU	0	0.010	0.025	6.368	0.174	0.174	0.000	0.000	0.000	0.000
286	A	300	GLU	-1	-0.896	-0.944	8.036	1.183	1.183	0.000	0.000	0.000	0.000
287	A	301	LEU	0	0.046	0.023	9.070	0.213	0.213	0.000	0.000	0.000	0.000
288	A	302	ALA	0	0.013	0.046	8.499	0.138	0.138	0.000	0.000	0.000	0.000
289	A	303	THR	0	-0.024	-0.025	3.694	0.520	0.844	0.009	-0.100	-0.232	0.000
290	A	304	SER	0	-0.083	-0.062	5.477	0.409	0.409	0.000	0.000	0.000	0.000
291	A	305	HIS	0	0.032	-0.007	8.255	-0.112	-0.112	0.000	0.000	0.000	0.000
292	A	306	LEU	0	-0.062	-0.027	4.337	-0.249	-0.090	-0.001	-0.021	-0.138	0.000
293	A	307	ALA	0	-0.057	-0.025	5.575	-0.110	-0.110	0.000	0.000	0.000	0.000
294	A	308	ASP	-1	-0.920	-0.965	6.352	0.424	0.424	0.000	0.000	0.000	0.000
295	A	309	GLY	0	0.002	0.013	8.696	-0.242	-0.242	0.000	0.000	0.000	0.000
296	A	310	ARG	1	0.848	0.930	10.386	-1.022	-1.022	0.000	0.000	0.000	0.000
297	A	311	ALA	0	-0.040	-0.016	9.962	-0.182	-0.182	0.000	0.000	0.000	0.000
298	A	312	ASP	-1	-0.786	-0.871	8.518	1.448	1.448	0.000	0.000	0.000	0.000
299	A	313	LEU	0	-0.009	-0.008	7.941	0.233	0.233	0.000	0.000	0.000	0.000
300	A	314	ILE	0	0.035	0.020	7.798	0.018	0.018	0.000	0.000	0.000	0.000
301	A	315	ALA	0	-0.013	0.007	10.571	-0.096	-0.096	0.000	0.000	0.000	0.000
302	A	316	PHE	0	0.043	0.030	10.001	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	317	GLY	0	0.060	0.007	15.238	-0.055	-0.055	0.000	0.000	0.000	0.000
304	A	318	ARG	1	0.969	0.962	18.917	-0.225	-0.225	0.000	0.000	0.000	0.000
305	A	319	PRO	0	0.056	0.041	16.037	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	320	PHE	0	0.132	0.066	12.842	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	321	ILE	0	-0.092	-0.018	17.906	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	322	ALA	0	0.004	-0.006	21.006	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	323	ASN	0	-0.012	0.010	16.840	-0.037	-0.037	0.000	0.000	0.000	0.000
310	A	324	PRO	0	0.013	0.004	17.126	0.022	0.022	0.000	0.000	0.000	0.000
311	A	325	ASP	-1	-0.795	-0.904	15.479	0.025	0.025	0.000	0.000	0.000	0.000
312	A	326	LEU	0	0.024	0.015	12.315	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	327	VAL	0	0.003	0.007	8.208	0.053	0.053	0.000	0.000	0.000	0.000
314	A	328	GLU	-1	-0.827	-0.934	9.316	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	329	ARG	1	0.808	0.908	11.143	-0.123	-0.123	0.000	0.000	0.000	0.000
316	A	330	LEU	0	-0.026	-0.002	8.452	0.011	0.011	0.000	0.000	0.000	0.000
317	A	331	GLN	0	-0.051	-0.026	6.015	-0.275	-0.275	0.000	0.000	0.000	0.000
318	A	332	SER	0	-0.057	-0.030	7.955	-0.142	-0.142	0.000	0.000	0.000	0.000
319	A	333	GLY	0	0.039	0.029	11.186	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	334	ALA	0	-0.054	-0.009	12.761	0.016	0.016	0.000	0.000	0.000	0.000
321	A	335	PRO	0	0.032	0.008	15.332	0.047	0.047	0.000	0.000	0.000	0.000
322	A	336	LEU	0	-0.026	-0.017	14.016	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	337	ALA	0	-0.021	-0.014	18.074	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	338	GLU	-1	-0.896	-0.949	20.863	0.217	0.217	0.000	0.000	0.000	0.000
325	A	339	VAL	0	-0.046	-0.025	22.752	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	340	ASN	0	0.033	0.010	24.932	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.024	-0.025	28.644	0.001	0.001	0.000	0.000	0.000	0.000
328	A	342	ALA	0	0.001	0.003	29.568	0.001	0.001	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.915	0.975	30.393	-0.075	-0.075	0.000	0.000	0.000	0.000
330	A	344	ILE	0	0.015	0.025	26.501	0.000	0.000	0.000	0.000	0.000	0.000
331	A	345	PHE	0	-0.016	0.012	29.174	0.002	0.002	0.000	0.000	0.000	0.000
332	A	346	GLY	0	0.063	0.036	32.034	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	347	GLY	0	-0.032	-0.014	33.430	0.001	0.001	0.000	0.000	0.000	0.000
334	A	348	SER	0	0.019	0.002	34.699	0.000	0.000	0.000	0.000	0.000	0.000
335	A	349	ALA	0	0.072	0.018	31.339	0.006	0.006	0.000	0.000	0.000	0.000
336	A	350	ALA	0	0.006	0.007	30.344	0.003	0.003	0.000	0.000	0.000	0.000
337	A	351	GLY	0	-0.029	-0.019	28.502	0.005	0.005	0.000	0.000	0.000	0.000
338	A	352	TYR	0	-0.007	0.009	27.143	0.009	0.009	0.000	0.000	0.000	0.000
339	A	353	THR	0	-0.010	-0.021	25.622	0.007	0.007	0.000	0.000	0.000	0.000
340	A	354	ASP	-1	-0.869	-0.926	27.025	0.049	0.049	0.000	0.000	0.000	0.000
341	A	355	TYR	0	0.006	0.034	23.057	0.003	0.003	0.000	0.000	0.000	0.000
342	A	356	PRO	0	0.001	0.026	23.609	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	357	ARG	1	0.936	0.954	16.598	0.064	0.064	0.000	0.000	0.000	0.000
344	A	358	PHE	0	0.047	0.004	18.022	0.000	0.000	0.000	0.000	0.000	0.000
345	A	359	SER	0	-0.034	-0.035	19.980	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	360	GLU	-1	-0.941	-0.941	22.355	-0.043	-0.043	0.000	0.000	0.000	0.000
347	A	361	THR	0	-0.050	-0.037	22.825	0.017	0.017	0.000	0.000	0.000	0.000
348	A	362	THR	0	0.003	0.001	22.967	0.008	0.008	0.000	0.000	0.000	0.000
349	A	363	SER	0	-0.044	-0.021	26.091	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	364	ASP	-1	-0.887	-0.938	27.375	-0.051	-0.051	0.000	0.000	0.000	0.000
351	A	365	ASN	0	-0.079	-0.029	29.593	0.004	0.004	0.000	0.000	0.000	0.000

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