FMO DATABASE

FMODB ID: 395QL

Calculation Name: 2V78-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V78

Chain ID: A

ChEMBL ID:

UniProt ID: Q97U29

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	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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4787311.76755
FMO2-HF: Nuclear repulsion	4667598.147467
FMO2-HF: Total energy	-119713.620083
FMO2-MP2: Total energy	-120069.881879

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:VAL)

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

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.
-9.018	1.361	10.738	-6.752	-14.364	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.014

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	VAL	0	0.014	0.000	2.150	-1.412	1.216	1.356	-1.636	-2.348	-0.001
4	A	5	ILE	0	0.002	0.008	2.448	-1.307	0.176	2.097	-0.927	-2.653	-0.007
5	A	6	ALA	0	0.002	0.000	4.570	-0.080	-0.029	0.000	-0.019	-0.032	0.000
6	A	7	LEU	0	-0.001	0.007	8.178	0.128	0.128	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.064	0.030	10.756	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.773	-0.835	13.923	0.046	0.046	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.010	0.009	13.522	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.055	-0.029	15.731	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.040	-0.005	19.218	0.001	0.001	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.013	-0.013	21.878	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.003	-0.007	24.130	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.050	0.014	25.818	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.003	-0.009	29.180	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.007	-0.006	32.496	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.016	-0.001	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.000	0.001	36.087	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.006	0.011	37.365	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.021	-0.018	37.673	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.051	0.011	33.432	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.896	0.960	37.574	0.016	0.016	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.001	-0.012	40.567	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.029	0.009	35.018	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.038	-0.024	38.115	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.001	0.009	35.743	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.013	-0.012	30.987	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.787	-0.846	27.902	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.880	0.942	24.089	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	31	HIS	1	0.784	0.855	22.012	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.015	0.009	16.461	0.007	0.007	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.022	0.022	17.712	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.055	0.027	16.969	0.017	0.017	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.068	-0.047	15.654	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.721	-0.848	11.275	-0.198	-0.198	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.013	0.027	10.870	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.061	-0.053	12.138	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.002	0.013	8.382	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.021	-0.029	7.883	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.017	-0.003	8.997	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.004	0.001	11.696	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.013	-0.004	5.791	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.035	-0.009	6.312	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.763	0.868	8.794	0.135	0.135	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.031	-0.029	11.380	0.060	0.060	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.036	-0.032	10.180	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.044	0.005	5.985	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.001	-0.025	2.500	-2.619	-0.807	2.244	-1.807	-2.249	-0.014
49	A	50	CYS	0	0.027	0.007	2.670	-2.506	-1.751	2.163	-1.038	-1.881	-0.012
50	A	51	SER	0	-0.070	-0.041	2.210	-0.081	0.165	2.025	-0.357	-1.914	-0.002
51	A	52	LEU	0	0.040	0.012	3.558	-0.265	-0.250	0.013	0.093	-0.121	0.000
52	A	53	ILE	0	-0.042	-0.021	5.922	0.143	0.143	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.010	-0.004	8.714	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.759	0.853	12.351	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.013	0.004	15.573	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.082	0.032	18.049	0.012	0.012	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.027	-0.024	20.952	0.017	0.017	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.787	-0.863	22.795	0.087	0.087	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.800	-0.912	22.737	0.133	0.133	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.029	-0.014	22.414	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.057	0.020	18.927	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.835	0.896	17.784	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.025	-0.011	18.208	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.028	0.024	14.340	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.006	0.021	13.479	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.815	-0.879	13.918	0.276	0.276	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.033	-0.037	15.077	0.019	0.019	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.001	-0.024	10.418	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.830	0.875	11.032	-0.334	-0.334	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.057	-0.022	12.252	0.014	0.014	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.017	-0.004	12.577	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.021	0.023	9.456	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.027	-0.004	6.266	0.038	0.038	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.748	-0.816	3.858	1.411	1.562	0.001	-0.028	-0.123	0.000
75	A	76	THR	0	0.033	-0.002	5.900	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.131	-0.088	7.144	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.845	0.909	5.976	-1.344	-1.344	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.019	0.030	8.952	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.811	0.907	11.605	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.015	0.004	14.370	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.806	-0.872	17.899	0.129	0.129	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.013	-0.030	20.571	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.844	-0.889	24.152	0.085	0.085	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.061	-0.048	23.897	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.026	0.001	24.256	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.018	-0.020	19.681	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.013	0.010	21.432	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.009	-0.009	22.060	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.053	-0.053	21.318	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.018	0.022	26.353	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.012	-0.007	25.754	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.022	0.002	30.142	0.007	0.007	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.880	0.930	32.183	0.033	0.033	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.041	-0.023	34.133	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.004	0.010	36.576	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.032	0.012	37.222	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.014	0.001	36.737	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.061	0.021	36.781	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	MET	0	0.004	-0.002	33.895	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.861	0.948	32.006	0.060	0.060	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.047	-0.007	28.973	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.918	-0.947	30.251	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.005	0.013	24.646	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.039	-0.023	28.705	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.051	0.007	23.457	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.012	-0.003	26.917	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.901	0.922	19.812	0.042	0.042	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.945	0.978	25.118	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.049	0.028	25.962	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.040	-0.011	21.715	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.041	0.020	19.960	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.043	0.014	17.650	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.076	-0.045	18.144	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.815	0.875	20.158	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.022	0.017	12.445	0.015	0.015	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.009	-0.004	15.701	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.025	-0.001	15.124	0.024	0.024	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.849	-0.894	15.134	0.162	0.162	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.753	-0.858	12.179	0.207	0.207	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.040	-0.003	10.185	0.067	0.067	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.009	-0.011	9.229	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.769	-0.897	9.055	0.040	0.040	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.002	0.000	9.470	-0.162	-0.162	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.038	-0.023	2.843	-1.481	0.172	0.507	-0.603	-1.557	-0.006
125	A	126	VAL	0	0.035	0.013	4.474	-0.251	-0.165	-0.001	-0.007	-0.078	0.000
126	A	127	ARG	1	0.910	0.966	6.250	-0.265	-0.265	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.052	-0.032	4.136	-0.376	-0.245	-0.001	-0.010	-0.120	0.000
128	A	129	SER	0	-0.042	-0.004	2.907	-1.931	-0.916	0.323	-0.421	-0.918	0.001
129	A	130	ARG	1	0.810	0.885	3.783	3.026	3.358	0.012	0.009	-0.352	0.000
130	A	131	LEU	0	-0.034	0.011	4.988	0.703	0.703	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.003	0.009	5.178	-0.278	-0.257	-0.001	-0.001	-0.018	0.000
132	A	133	HIS	0	0.057	0.043	7.597	0.037	0.037	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.007	-0.031	10.219	0.076	0.076	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.043	-0.043	13.226	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.065	0.031	16.956	0.020	0.020	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.074	-0.037	19.011	0.024	0.024	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.032	-0.037	14.698	0.034	0.034	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.030	-0.017	17.958	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.022	0.004	20.009	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.074	-0.036	18.081	0.012	0.012	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.006	-0.023	20.984	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.854	-0.907	21.521	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.022	-0.034	19.462	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.059	0.033	17.181	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.776	0.868	16.804	0.038	0.038	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.827	-0.920	18.078	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.067	-0.018	13.933	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.023	0.000	13.481	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.006	0.013	14.230	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.868	0.945	13.467	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.005	-0.018	9.919	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.019	-0.017	10.778	-0.091	-0.091	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.847	-0.899	13.071	-0.214	-0.214	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.091	-0.038	10.244	0.016	0.016	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.034	-0.007	8.753	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.827	0.915	6.147	1.649	1.649	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.027	-0.024	9.223	0.100	0.100	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.813	0.878	9.541	0.318	0.318	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.002	-0.016	11.333	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.023	0.006	12.973	0.021	0.021	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.833	-0.899	15.465	-0.228	-0.228	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.009	-0.042	17.854	0.011	0.011	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.033	0.022	18.539	0.039	0.039	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.029	0.025	21.792	0.015	0.015	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.857	0.923	22.167	0.117	0.117	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.034	0.003	26.530	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.855	0.918	29.524	0.044	0.044	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.032	-0.005	23.411	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	TRP	0	0.038	0.031	23.321	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.015	-0.007	28.815	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.008	-0.004	31.170	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.064	0.020	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.793	-0.870	30.406	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.874	0.944	26.028	0.065	0.065	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.023	0.023	26.173	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.829	0.899	25.764	0.072	0.072	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.849	-0.925	26.764	-0.094	-0.094	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.009	-0.024	22.138	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.029	0.010	21.546	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.024	-0.008	22.524	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.056	-0.013	24.251	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.002	0.000	17.652	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.019	-0.001	19.801	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.909	0.954	21.572	0.117	0.117	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.831	0.925	20.767	0.141	0.141	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.058	-0.050	16.530	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.800	-0.875	17.311	-0.321	-0.321	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.048	-0.016	15.665	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.829	-0.878	13.659	-0.498	-0.498	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.003	-0.023	14.513	0.024	0.024	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.002	0.016	15.756	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.032	-0.021	15.104	0.008	0.008	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.017	-0.013	19.320	0.017	0.017	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.809	-0.921	22.771	-0.158	-0.158	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.016	0.016	26.220	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.897	-0.934	29.178	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.739	-0.854	24.269	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.024	-0.026	27.290	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.780	0.898	28.772	0.090	0.090	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.047	-0.029	29.289	0.007	0.007	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.046	-0.030	24.738	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.024	-0.022	27.471	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.873	-0.897	31.253	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.021	0.007	32.064	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.038	0.006	32.366	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.856	-0.911	32.446	-0.124	-0.124	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.023	0.003	29.554	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.776	-0.829	29.658	-0.155	-0.155	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.943	-0.982	31.575	-0.115	-0.115	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.022	0.017	28.253	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.000	-0.007	24.086	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.844	0.927	27.443	0.149	0.149	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.839	0.903	29.360	0.119	0.119	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.048	-0.008	23.926	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.818	0.930	24.571	0.201	0.201	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.863	-0.932	25.885	-0.135	-0.135	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.057	-0.027	24.435	0.009	0.009	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.022	0.027	22.514	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.042	-0.019	19.957	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.782	0.893	18.605	0.354	0.354	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.020	-0.030	18.307	0.030	0.030	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.047	-0.004	19.651	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.025	-0.008	18.291	0.008	0.008	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.005	-0.030	21.429	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.842	0.910	20.774	0.208	0.208	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.013	-0.006	24.842	0.011	0.011	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.037	0.028	27.032	0.011	0.011	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.009	-0.013	28.346	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.766	0.866	31.061	0.113	0.113	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.045	0.029	28.284	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.014	-0.010	24.110	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.020	-0.003	25.818	0.005	0.005	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.026	0.022	22.003	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.008	-0.044	23.144	0.018	0.018	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.964	0.971	19.042	0.388	0.388	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.774	-0.875	23.319	-0.277	-0.277	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.052	-0.030	25.770	0.013	0.013	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.002	0.025	26.698	0.015	0.015	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.848	0.901	27.049	0.133	0.133	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.029	0.023	25.256	0.007	0.007	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.021	-0.033	27.073	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.892	0.964	25.830	0.143	0.143	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.766	-0.870	27.935	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.000	0.007	28.813	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.045	0.021	27.233	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.910	0.952	31.297	0.065	0.065	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.039	0.029	29.194	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.032	-0.029	32.687	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.002	0.005	29.868	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.818	-0.865	29.737	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.780	-0.878	27.341	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.044	-0.016	26.713	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.055	-0.042	22.822	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.057	0.038	19.931	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.002	-0.002	19.232	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.006	-0.006	20.190	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.748	-0.857	15.800	-0.195	-0.195	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.036	0.022	15.212	-0.047	-0.047	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.044	0.001	16.013	-0.033	-0.033	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.008	0.002	15.304	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.028	0.007	11.661	-0.059	-0.059	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.011	0.003	11.653	-0.088	-0.088	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.012	-0.010	13.965	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.001	-0.009	9.726	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.014	-0.021	9.269	-0.097	-0.097	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.018	0.022	10.324	-0.065	-0.065	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.011	-0.029	13.675	0.015	0.015	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.018	-0.001	7.088	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.084	-0.053	11.002	-0.072	-0.072	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.047	-0.015	12.819	0.075	0.075	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.881	0.962	15.846	0.435	0.435	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.799	-0.898	17.883	-0.311	-0.311	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.002	-0.020	19.852	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.945	-0.966	21.335	-0.180	-0.180	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.029	-0.050	18.319	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.001	-0.019	17.128	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.059	-0.015	18.859	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.026	-0.010	21.471	0.016	0.016	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.031	0.006	18.382	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.028	0.014	18.632	0.007	0.007	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.018	-0.015	19.511	0.020	0.020	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.001	0.019	21.633	0.019	0.019	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.017	-0.002	18.202	0.018	0.018	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.043	-0.031	20.199	0.023	0.023	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.049	-0.053	22.113	0.020	0.020	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.028	0.017	22.353	0.015	0.015	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.006	0.022	19.879	0.014	0.014	0.000	0.000	0.000	0.000
288	A	289	ILE	0	-0.008	0.000	23.216	0.013	0.013	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.059	-0.035	26.459	0.012	0.012	0.000	0.000	0.000	0.000
290	A	291	VAL	0	-0.009	-0.016	24.683	0.010	0.010	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.778	0.846	26.357	0.016	0.016	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.013	0.003	23.245	0.007	0.007	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.819	-0.898	19.324	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	295	ASN	0	-0.006	-0.014	15.976	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.788	-0.868	17.653	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.002	-0.004	19.774	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.012	0.005	15.379	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.024	0.021	17.819	0.011	0.011	0.000	0.000	0.000	0.000
299	A	300	THR	0	0.029	-0.010	15.878	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.029	0.021	15.513	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.805	-0.908	17.287	-0.201	-0.201	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.876	-0.914	19.985	-0.093	-0.093	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.014	-0.003	19.589	0.012	0.012	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.803	-0.873	21.257	-0.203	-0.203	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.822	0.884	23.367	0.094	0.094	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.010	-0.008	24.367	0.008	0.008	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.026	-0.017	22.962	0.009	0.009	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.049	-0.016	26.485	0.012	0.012	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.851	-0.887	29.068	-0.074	-0.074	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.055	-0.020	29.380	0.009	0.009	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.866	0.928	31.269	0.087	0.087	0.000	0.000	0.000	0.000

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