FMO DATABASE

FMODB ID: 39V2L

Calculation Name: 4D6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D6V

Chain ID: A

ChEMBL ID:

UniProt ID: J9W3X8

Base Structure: X-ray

Registration Date: 2023-09-19

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4688356.248201
FMO2-HF: Nuclear repulsion	4568225.593325
FMO2-HF: Total energy	-120130.654876
FMO2-MP2: Total energy	-120483.735633

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-3.666	-1.399	6.081	-3.321	-5.028	-0.024

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.000

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	4	HIS	0	0.043	0.026	2.939	-2.318	0.416	0.613	-1.418	-1.930	-0.006
4	A	5	LEU	0	0.007	0.008	5.573	0.031	0.031	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.024	0.006	7.731	0.168	0.168	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.020	-0.014	9.393	0.070	0.070	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.841	0.888	12.802	0.469	0.469	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.039	0.032	14.941	0.046	0.046	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.016	-0.003	18.681	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.024	0.003	21.946	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.019	0.004	24.974	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.020	-0.008	28.323	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.015	0.003	29.780	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.054	-0.037	32.622	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.000	-0.005	33.613	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.029	0.012	30.855	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.031	0.034	26.960	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.072	-0.035	28.366	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.015	0.011	28.277	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.001	-0.002	23.293	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.043	-0.005	26.877	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.029	-0.003	22.572	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.021	-0.014	25.859	0.010	0.010	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.030	-0.021	24.682	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.886	-0.926	25.745	-0.200	-0.200	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.025	-0.012	27.465	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.058	0.042	21.829	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.853	-0.900	22.540	-0.318	-0.318	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.076	-0.028	24.785	0.019	0.019	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.023	0.023	22.621	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.040	-0.014	26.531	0.021	0.021	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.006	-0.006	26.941	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.002	0.006	29.648	0.014	0.014	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.060	0.029	31.309	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.884	0.949	33.673	0.123	0.123	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.754	-0.829	35.109	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.832	0.919	37.492	0.092	0.092	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.078	-0.056	36.127	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.012	-0.007	33.296	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.027	0.009	31.051	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.023	0.015	31.071	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.017	-0.033	27.023	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.046	0.021	27.408	0.012	0.012	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.026	-0.015	21.058	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.024	-0.040	23.666	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.749	0.854	18.028	0.375	0.375	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.874	-0.936	18.812	-0.259	-0.259	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.856	-0.916	16.981	-0.397	-0.397	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.095	-0.033	19.724	0.014	0.014	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.012	-0.006	23.050	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.099	0.069	16.636	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.019	-0.003	21.511	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.059	-0.009	24.869	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.018	0.011	28.594	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.873	0.933	31.285	0.164	0.164	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.821	0.887	33.085	0.134	0.134	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.040	0.024	34.541	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.009	0.007	36.244	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.039	0.011	38.797	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.026	0.002	41.448	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	HIS	1	0.759	0.879	39.355	0.107	0.107	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.039	-0.034	42.811	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.036	0.016	42.275	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.045	0.008	37.483	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.009	0.025	35.578	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.077	-0.031	34.734	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.706	-0.812	31.759	-0.166	-0.166	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.017	-0.025	30.444	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.005	0.013	31.038	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.001	0.001	28.523	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.054	-0.047	32.258	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.005	-0.016	31.660	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.793	-0.868	31.967	-0.137	-0.137	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.024	-0.019	31.823	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.005	0.020	32.463	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.033	-0.025	35.864	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.024	0.027	34.958	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.020	-0.009	35.305	0.011	0.011	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.044	0.017	35.434	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.056	0.027	36.914	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.021	-0.029	37.993	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	TRP	0	0.085	0.032	37.420	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.786	-0.840	42.115	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.042	-0.013	44.235	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.088	-0.059	44.469	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.009	0.001	39.949	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.788	0.889	40.957	0.097	0.097	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.039	0.031	39.145	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.031	-0.026	38.607	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.712	-0.816	39.210	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.012	0.006	33.496	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.075	-0.033	37.567	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.049	-0.065	39.554	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.004	-0.004	39.601	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.021	-0.001	40.523	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.056	-0.028	43.096	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.025	0.019	43.387	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.882	0.941	44.793	0.079	0.079	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.958	0.983	44.710	0.071	0.071	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.004	0.010	43.199	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.008	-0.017	46.294	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.050	0.016	48.856	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.749	0.880	43.023	0.084	0.084	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.048	-0.034	47.737	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.062	0.025	46.873	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.864	-0.914	41.926	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.058	-0.015	39.716	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.057	-0.023	36.961	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.022	-0.005	33.874	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.013	-0.027	35.053	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.002	-0.003	33.554	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.042	0.013	34.290	0.011	0.011	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.024	0.006	34.831	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.033	0.006	32.641	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.791	-0.860	33.815	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.025	-0.018	34.148	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.870	0.928	37.798	0.093	0.093	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.017	-0.011	40.132	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.006	0.008	39.085	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.003	0.014	37.417	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.009	-0.008	38.715	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.017	0.027	38.247	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.032	0.003	40.210	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.845	0.904	39.562	0.088	0.088	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.775	-0.831	43.747	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.820	0.888	44.404	0.063	0.063	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.036	-0.026	45.020	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.011	-0.010	40.261	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.784	0.890	43.229	0.072	0.072	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.039	0.012	41.338	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	TRP	0	-0.015	-0.012	43.199	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.008	-0.006	43.927	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.060	0.015	41.586	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.021	-0.004	44.190	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.020	0.016	46.509	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.833	-0.891	47.466	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.020	-0.012	48.048	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.797	0.869	47.802	0.067	0.067	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.050	0.020	46.886	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.815	-0.902	47.482	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.003	0.018	43.028	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.018	-0.014	46.091	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.955	-0.963	48.436	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.866	-0.950	46.291	-0.057	-0.057	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.018	0.020	45.210	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.008	0.006	38.757	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.029	0.007	43.822	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.910	-0.944	43.078	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.008	0.003	39.958	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.007	0.016	38.443	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.058	-0.050	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.034	-0.018	31.848	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.016	0.003	34.457	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.834	0.897	29.476	0.158	0.158	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.032	0.008	33.273	0.009	0.009	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.024	0.025	31.445	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.020	-0.008	27.931	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.015	0.012	30.381	0.010	0.010	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.007	-0.018	31.840	0.007	0.007	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.023	0.001	34.801	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.044	-0.011	33.776	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.018	0.005	36.515	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.008	0.001	35.312	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.048	-0.014	36.099	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.016	0.005	32.430	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.002	-0.021	35.261	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.033	0.020	33.730	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.063	0.031	35.841	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.003	-0.022	36.354	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.771	-0.854	39.523	-0.071	-0.071	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.850	0.938	37.550	0.070	0.070	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.091	-0.053	36.919	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.064	0.022	32.710	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.769	0.890	36.091	0.072	0.072	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.042	0.026	35.624	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	177	TRP	0	0.002	-0.011	38.235	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.758	-0.862	40.064	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.000	-0.006	39.065	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.025	-0.014	42.288	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.050	-0.043	45.209	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.056	-0.015	44.558	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.885	0.950	45.647	0.057	0.057	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.035	-0.019	42.063	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.869	0.952	36.907	0.078	0.078	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.038	-0.047	38.758	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.056	0.044	39.949	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.021	0.013	34.000	0.010	0.010	0.000	0.000	0.000	0.000
188	A	189	HIS	0	0.042	0.012	36.929	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.013	-0.006	35.336	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	HIS	1	0.782	0.895	30.067	0.104	0.104	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.046	-0.035	34.745	0.005	0.005	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.016	-0.017	35.252	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.009	-0.008	34.675	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.006	0.013	32.103	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.057	-0.039	30.283	0.012	0.012	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.005	0.003	27.192	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.010	-0.008	29.135	0.008	0.008	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.015	0.008	25.079	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.010	-0.023	26.651	0.014	0.014	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.001	-0.012	23.767	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.043	0.008	21.203	0.020	0.020	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.787	-0.830	24.530	-0.157	-0.157	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.027	-0.027	26.472	0.017	0.017	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.051	-0.050	26.178	0.012	0.012	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.028	0.011	23.590	0.009	0.009	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.010	-0.001	27.414	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.009	0.013	24.812	0.008	0.008	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.017	0.006	26.862	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.076	0.021	27.974	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.032	0.011	29.009	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.912	0.985	30.218	0.081	0.081	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.732	-0.831	31.507	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.064	0.036	27.392	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.003	0.002	26.054	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.036	0.017	22.766	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	MET	0	-0.073	-0.020	25.859	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.003	-0.001	22.831	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	219	TRP	0	-0.048	-0.056	27.371	0.019	0.019	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.763	-0.862	29.370	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.065	-0.027	30.550	0.004	0.004	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.060	-0.041	30.299	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.896	-0.952	33.659	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.036	-0.015	35.390	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.794	0.864	34.795	0.063	0.063	0.000	0.000	0.000	0.000
225	A	226	HIS	0	-0.017	-0.004	29.188	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.015	0.010	27.460	0.006	0.006	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.027	0.007	22.027	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.007	-0.011	26.088	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.009	0.014	19.608	0.008	0.008	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.899	-0.953	23.355	-0.101	-0.101	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.001	-0.008	21.753	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.016	0.006	22.816	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.840	-0.896	24.597	-0.112	-0.112	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.091	-0.056	26.491	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.010	0.012	24.603	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.076	-0.036	26.160	0.020	0.020	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.009	-0.024	24.752	0.006	0.006	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.011	0.006	23.209	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.031	-0.020	20.157	0.011	0.011	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.041	0.019	19.970	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.008	0.019	15.361	0.009	0.009	0.000	0.000	0.000	0.000
242	A	243	PRO	0	-0.016	-0.011	17.626	0.036	0.036	0.000	0.000	0.000	0.000
243	A	244	ASN	0	-0.029	-0.018	13.357	0.030	0.030	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.803	0.884	8.598	1.313	1.313	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.034	0.025	14.941	0.039	0.039	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.004	-0.010	8.558	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.038	-0.017	15.939	0.024	0.024	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.039	0.006	15.842	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.020	-0.012	18.517	0.037	0.037	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.017	0.024	20.604	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.055	-0.042	22.137	0.028	0.028	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.001	-0.004	24.130	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.011	-0.029	23.261	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.099	-0.064	18.433	0.005	0.005	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.007	0.007	17.082	0.018	0.018	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.830	0.924	16.235	0.155	0.155	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.021	-0.005	12.765	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.026	0.005	13.994	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.769	-0.863	12.431	-0.355	-0.355	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.016	-0.017	14.566	0.057	0.057	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.882	-0.922	15.126	-0.099	-0.099	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.085	-0.076	14.047	0.047	0.047	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.751	0.860	16.260	0.127	0.127	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.019	0.021	13.570	0.008	0.008	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.048	-0.025	14.069	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.029	-0.007	8.447	0.049	0.049	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.818	-0.933	9.279	-0.986	-0.986	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.790	-0.860	11.397	-0.152	-0.152	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.008	0.013	12.019	0.033	0.033	0.000	0.000	0.000	0.000
270	A	271	GLN	0	-0.039	-0.042	15.097	0.052	0.052	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.035	0.000	17.155	0.007	0.007	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.876	-0.929	17.742	-0.181	-0.181	0.000	0.000	0.000	0.000
273	A	274	PHE	0	-0.068	-0.064	20.210	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.933	-0.958	23.819	-0.129	-0.129	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.041	0.010	25.679	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.074	-0.023	28.952	0.009	0.009	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.018	0.002	27.585	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.802	-0.878	29.641	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.771	0.852	33.468	0.048	0.048	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.016	0.023	31.890	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.939	0.972	30.073	0.093	0.093	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.946	0.964	20.826	0.178	0.178	0.000	0.000	0.000	0.000
283	A	284	PRO	0	-0.039	-0.011	26.168	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.863	-0.914	25.265	-0.142	-0.142	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.044	-0.001	22.292	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.055	-0.064	24.360	0.013	0.013	0.000	0.000	0.000	0.000
287	A	288	SER	0	-0.047	-0.030	25.009	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.017	-0.002	19.449	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.015	0.001	21.286	0.025	0.025	0.000	0.000	0.000	0.000
290	A	291	TRP	0	0.060	0.033	12.796	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.023	-0.043	17.576	0.035	0.035	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.009	-0.008	19.342	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.823	-0.883	16.642	-0.559	-0.559	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.013	-0.011	15.972	-0.038	-0.038	0.000	0.000	0.000	0.000
295	A	296	GLN	0	0.033	0.027	9.792	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.026	-0.008	12.986	-0.114	-0.114	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.014	0.002	14.982	0.058	0.058	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.014	0.000	16.606	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.051	0.015	19.309	0.011	0.011	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.005	0.009	21.128	0.006	0.006	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.055	0.023	20.236	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	SER	0	0.002	-0.022	26.089	0.012	0.012	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.753	-0.867	26.173	-0.179	-0.179	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.057	-0.033	29.225	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.021	0.008	24.513	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.021	-0.010	22.132	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.800	0.890	18.987	0.241	0.241	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.002	-0.008	16.843	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.022	0.010	11.740	0.048	0.048	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.019	0.002	11.555	0.077	0.077	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.027	-0.011	7.718	-0.111	-0.111	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.023	-0.005	4.059	0.040	0.195	-0.001	-0.019	-0.135	0.000
313	A	314	VAL	0	-0.043	-0.033	2.090	-1.180	-1.802	5.469	-1.884	-2.963	-0.018

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)