FMO DATABASE

FMODB ID: 49M5N

Calculation Name: 5HFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HFT

Chain ID: A

ChEMBL ID:

UniProt ID: A6T9C8

Base Structure: X-ray

Registration Date: 2023-09-20

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3953748.747418
FMO2-HF: Nuclear repulsion	3836125.960053
FMO2-HF: Total energy	-117622.787365
FMO2-MP2: Total energy	-117969.037084

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
0.156	2.408	-0.02	-1.204	-1.028	0.006

Interaction energy analysis for fragmet #1(A:3:SER)

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 : 0.007

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	5	ASN	0	0.011	0.006	3.819	-1.286	0.966	-0.020	-1.204	-1.028	0.006
4	A	6	VAL	0	0.020	0.006	5.879	0.328	0.328	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.057	-0.032	8.482	-0.169	-0.169	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.028	-0.007	12.033	0.071	0.071	0.000	0.000	0.000	0.000
7	A	9	HIS	0	-0.023	0.011	15.282	0.010	0.010	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.052	0.019	16.842	0.028	0.028	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.034	-0.016	10.607	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.010	0.019	14.934	0.057	0.057	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.002	-0.003	11.795	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.015	0.007	14.037	0.100	0.100	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.009	-0.001	14.383	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.052	0.028	16.061	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.034	0.013	14.048	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.039	0.000	15.492	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.001	0.012	18.731	0.030	0.030	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.010	-0.019	14.003	0.054	0.054	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.020	-0.001	14.978	0.079	0.079	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.024	-0.028	18.564	0.035	0.035	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.010	0.003	19.423	0.026	0.026	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.030	-0.022	16.097	0.026	0.026	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.002	0.005	19.691	0.022	0.022	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.050	0.027	22.780	0.023	0.023	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.016	0.009	19.539	0.019	0.019	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.917	0.958	17.549	0.356	0.356	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.855	-0.873	23.265	-0.183	-0.183	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.017	-0.004	26.045	0.016	0.016	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.006	0.000	26.833	0.018	0.018	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.009	-0.001	25.721	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.064	0.010	22.402	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	34	ILE	0	0.001	0.017	23.810	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.810	-0.910	26.505	-0.130	-0.130	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.007	0.003	22.325	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	37	MET	0	0.018	0.008	20.554	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.036	-0.018	23.948	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.029	0.017	25.116	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.012	-0.001	21.454	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.018	-0.007	23.350	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.012	0.004	25.592	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.011	0.002	23.319	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.061	-0.047	19.912	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.023	0.027	23.436	0.007	0.007	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.032	-0.011	27.006	0.009	0.009	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.025	-0.023	21.638	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.066	-0.041	17.726	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.053	0.040	24.359	0.009	0.009	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.041	-0.016	23.775	0.021	0.021	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.067	-0.046	21.104	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.044	-0.021	24.616	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.076	0.033	27.319	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.024	-0.020	29.558	0.005	0.005	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.005	0.010	32.587	0.008	0.008	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.031	0.022	31.663	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.778	-0.882	31.356	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.034	-0.037	28.379	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.028	-0.012	26.804	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.009	-0.005	26.064	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.037	0.010	24.077	0.013	0.013	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.029	-0.018	24.700	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.045	0.025	23.318	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.055	-0.016	24.992	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.016	-0.020	25.539	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.934	-0.968	26.614	0.016	0.016	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.040	-0.008	29.388	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.832	-0.918	29.538	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.089	-0.041	27.240	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.027	-0.018	29.042	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.002	0.002	29.295	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.042	-0.024	30.184	0.002	0.002	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.851	-0.911	30.706	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.011	-0.021	31.911	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.029	-0.007	33.243	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.009	-0.008	34.795	0.006	0.006	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.016	-0.005	38.190	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.009	-0.003	41.231	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.040	0.020	43.308	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.048	-0.044	45.844	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.035	-0.015	49.097	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.045	-0.012	46.391	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.009	-0.012	48.346	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.004	-0.015	49.497	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.926	-0.948	51.362	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.016	-0.006	50.843	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.045	-0.033	45.519	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.041	0.017	50.534	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.014	0.016	53.136	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.022	-0.011	48.146	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.859	0.923	47.659	0.022	0.022	0.000	0.000	0.000	0.000
90	A	92	HIS	0	-0.039	-0.029	42.301	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.059	0.038	42.306	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.022	0.014	42.086	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.043	0.016	37.574	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.889	0.942	33.493	0.072	0.072	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.050	0.029	40.131	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.030	0.003	42.296	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.039	0.014	44.390	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.005	0.013	39.771	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.051	-0.007	39.678	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.032	0.002	40.382	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.011	-0.007	37.634	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.024	-0.005	39.267	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.021	0.030	35.434	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.078	0.066	34.792	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.024	0.039	29.085	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.016	0.024	31.948	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.004	-0.058	34.091	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.038	-0.009	31.756	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.018	-0.021	28.847	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.040	0.002	31.962	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.784	-0.880	34.444	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.051	0.027	29.798	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.009	-0.004	31.035	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.827	0.907	33.217	0.067	0.067	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.055	0.041	31.650	0.004	0.004	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.018	0.000	30.147	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.840	0.932	32.043	0.061	0.061	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.906	-0.931	35.325	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.078	-0.032	30.107	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.069	-0.043	30.921	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.027	0.025	32.719	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.799	0.868	29.350	0.103	0.103	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.058	0.012	33.348	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.044	-0.004	29.272	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.013	-0.003	33.601	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.106	0.046	33.722	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.005	-0.009	33.518	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.734	0.830	26.915	0.188	0.188	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.015	0.013	28.886	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.013	0.005	28.797	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.019	0.005	30.051	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.803	-0.883	24.901	-0.248	-0.248	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.033	-0.010	27.792	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.000	-0.011	28.709	0.005	0.005	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.035	0.024	30.776	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	TYR	0	0.020	-0.002	23.325	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.025	0.005	28.689	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.804	-0.881	31.620	-0.113	-0.113	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.930	-0.965	30.881	-0.152	-0.152	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.041	-0.005	29.935	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.010	0.006	24.996	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.028	-0.033	22.055	0.015	0.015	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.001	0.018	23.598	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.060	0.025	19.857	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.043	0.008	21.051	0.023	0.023	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.013	0.008	20.969	0.025	0.025	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.091	0.057	23.106	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.006	0.008	25.754	0.018	0.018	0.000	0.000	0.000	0.000
149	A	151	HIS	0	0.033	0.012	25.240	0.012	0.012	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.028	0.011	26.625	0.015	0.015	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.024	-0.023	28.255	0.013	0.013	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.019	0.007	30.564	0.009	0.009	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.073	-0.069	29.438	0.008	0.008	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.923	0.965	29.796	0.125	0.125	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.014	0.014	34.097	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.817	-0.917	36.386	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.938	-0.959	36.724	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.047	-0.052	34.444	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.847	0.928	38.718	0.068	0.068	0.000	0.000	0.000	0.000
160	A	162	HIS	0	0.013	-0.010	40.542	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.028	0.004	39.881	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.026	0.007	42.401	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.043	0.033	41.342	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.013	-0.014	34.468	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.023	-0.024	37.990	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.847	-0.930	39.023	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.057	-0.016	35.302	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.041	-0.029	31.322	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.073	-0.016	33.783	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.013	-0.015	33.967	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.032	-0.015	36.652	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.018	0.013	39.238	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.928	-0.953	35.814	-0.089	-0.089	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.007	-0.012	31.244	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.011	0.013	29.800	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.988	0.988	27.654	0.159	0.159	0.000	0.000	0.000	0.000
177	A	179	PRO	0	0.052	0.046	24.036	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.010	0.000	24.081	0.008	0.008	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.115	-0.086	24.941	0.003	0.003	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.865	0.913	27.544	0.182	0.182	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.007	0.011	28.980	0.010	0.010	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.929	0.964	30.160	0.134	0.134	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.038	0.008	29.778	0.012	0.012	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.058	0.024	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.005	0.011	37.368	0.003	0.003	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.026	0.011	31.430	0.003	0.003	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.077	0.038	34.922	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.007	0.003	35.802	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.006	-0.007	36.805	0.006	0.006	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.014	0.003	31.421	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.857	0.887	35.607	0.115	0.115	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.030	0.002	38.068	0.003	0.003	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.011	0.006	34.989	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.035	-0.012	36.050	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.082	-0.038	37.754	0.002	0.002	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.865	-0.933	41.508	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	199	GLY	0	-0.021	-0.003	39.317	0.004	0.004	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.013	-0.025	34.000	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.803	-0.900	37.676	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.016	0.001	40.423	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.024	-0.006	36.917	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.068	-0.095	36.927	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.710	0.811	41.527	0.063	0.063	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.011	0.016	45.022	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.059	0.027	45.494	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.026	-0.019	39.182	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.043	0.038	43.700	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.926	-0.963	44.659	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.928	0.963	42.183	0.081	0.081	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.049	-0.027	40.243	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.017	0.020	44.455	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	GLN	0	-0.025	-0.020	47.577	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.004	0.008	45.848	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	MET	0	0.024	-0.001	42.559	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.004	0.012	46.729	0.002	0.002	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.048	-0.029	49.321	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.037	-0.018	43.823	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.030	0.002	48.136	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	MET	0	-0.057	-0.027	42.720	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	PRO	0	-0.049	0.007	45.061	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.001	-0.017	42.184	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.017	-0.013	46.593	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	LEU	0	0.053	0.008	47.108	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.000	0.001	47.882	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.745	-0.847	45.059	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.037	-0.008	41.851	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.058	0.018	43.870	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.020	0.006	46.013	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	HIS	0	-0.017	0.010	37.447	0.005	0.005	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.907	0.952	40.137	0.055	0.055	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.007	0.016	34.924	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.901	0.958	36.439	0.056	0.056	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.887	0.909	34.434	0.042	0.042	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.005	0.018	33.530	0.004	0.004	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.043	0.019	34.244	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.039	-0.021	29.454	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.036	0.020	30.478	0.006	0.006	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.031	-0.017	29.128	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.028	0.014	25.444	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	GLN	0	0.008	0.000	27.408	0.010	0.010	0.000	0.000	0.000	0.000
241	A	243	HIS	0	-0.055	-0.029	22.996	0.011	0.011	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.023	-0.022	26.173	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.031	-0.020	21.555	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.028	0.027	23.699	0.004	0.004	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.017	0.003	25.231	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.003	0.009	21.469	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	TRP	0	0.043	0.031	24.155	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.064	-0.042	23.628	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.017	0.016	26.522	0.005	0.005	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.001	-0.021	28.479	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.033	0.026	30.959	0.005	0.005	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.052	0.023	34.002	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.004	0.027	35.632	0.005	0.005	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.024	-0.030	31.799	0.004	0.004	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.024	0.014	29.885	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.022	0.020	30.132	0.005	0.005	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.014	-0.006	30.023	0.006	0.006	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.014	0.001	25.171	0.010	0.010	0.000	0.000	0.000	0.000
259	A	261	LEU	0	0.043	0.017	26.118	0.010	0.010	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.021	0.000	27.959	0.011	0.011	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.035	0.006	25.242	0.009	0.009	0.000	0.000	0.000	0.000
262	A	264	LEU	0	0.009	0.011	22.272	0.013	0.013	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.122	0.086	25.451	0.013	0.013	0.000	0.000	0.000	0.000
264	A	266	ILE	0	-0.068	-0.060	28.630	0.005	0.005	0.000	0.000	0.000	0.000
265	A	267	THR	0	-0.096	-0.072	23.716	0.008	0.008	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.781	-0.863	25.330	0.142	0.142	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.816	0.864	26.468	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.065	-0.003	28.299	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.828	0.922	26.354	-0.195	-0.195	0.000	0.000	0.000	0.000
270	A	272	MET	0	0.009	-0.014	22.024	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	273	ALA	0	-0.062	-0.012	20.468	0.017	0.017	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.855	-0.919	19.968	0.264	0.264	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.014	-0.019	20.861	0.035	0.035	0.000	0.000	0.000	0.000
274	A	276	ASP	-1	-0.830	-0.919	21.527	0.226	0.226	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.939	-0.959	18.970	0.303	0.303	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.015	-0.001	21.201	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	279	GLN	0	-0.013	-0.019	23.370	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.019	0.011	19.223	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.007	-0.001	21.723	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	282	HIS	0	-0.001	0.007	23.137	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.985	1.025	25.768	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.062	0.011	21.220	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	285	VAL	0	-0.038	0.004	25.015	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.862	-0.935	27.340	0.066	0.066	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.013	-0.011	28.024	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	288	THR	0	0.013	-0.028	27.173	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	289	LYS	1	0.784	0.897	29.793	-0.082	-0.082	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.813	0.889	33.032	-0.078	-0.078	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.051	0.043	31.383	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	292	PHE	0	-0.017	-0.028	30.212	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	293	ALA	0	0.007	0.013	34.826	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.013	0.002	35.343	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.909	0.969	34.469	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.885	-0.939	38.077	0.016	0.016	0.000	0.000	0.000	0.000
295	A	297	ALA	0	-0.016	-0.012	41.240	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	HIS	0	-0.080	-0.055	40.345	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.013	0.008	40.594	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.034	-0.038	43.711	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.870	-0.927	44.284	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.096	-0.067	39.757	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.935	0.970	41.192	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	304	HIS	0	0.044	0.018	42.099	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.017	-0.011	38.083	0.001	0.001	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.919	-0.951	42.141	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	307	VAL	0	-0.054	-0.034	44.711	0.001	0.001	0.000	0.000	0.000	0.000
306	A	308	ASP	-1	-0.880	-0.928	42.233	0.006	0.006	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.042	-0.022	42.373	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.008	-0.002	35.073	0.001	0.001	0.000	0.000	0.000	0.000
309	A	311	GLN	0	-0.030	-0.017	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	LEU	0	0.055	0.023	35.820	0.003	0.003	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.048	-0.016	30.991	0.005	0.005	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.013	-0.003	32.603	0.004	0.004	0.000	0.000	0.000	0.000
313	A	315	PRO	0	0.048	0.005	31.682	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.870	-0.944	34.134	0.068	0.068	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.047	-0.021	36.550	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.054	-0.028	31.344	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	319	GLN	0	-0.005	-0.001	33.636	0.009	0.009	0.000	0.000	0.000	0.000
318	A	320	PRO	0	0.092	0.080	35.662	0.002	0.002	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.039	-0.053	35.189	0.003	0.003	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.026	-0.010	32.404	0.003	0.003	0.000	0.000	0.000	0.000
321	A	323	ASP	-1	-0.845	-0.930	33.361	0.091	0.091	0.000	0.000	0.000	0.000
322	A	324	SER	0	-0.107	-0.031	34.206	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)