FMO DATABASE

FMODB ID: JLZ39

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4780374.687298
FMO2-HF: Nuclear repulsion	4660661.68939
FMO2-HF: Total energy	-119712.997908
FMO2-MP2: Total energy	-120069.341543

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.
-9.056	0.679	12.137	-6.779	-15.088	-0.044

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 : -0.006 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	VAL	0	-0.005	-0.003	2.211	-1.655	1.401	0.873	-1.667	-2.262	-0.001
4	A	5	ILE	0	0.015	0.013	2.267	-1.306	-0.099	2.743	-1.067	-2.882	-0.007
5	A	6	ALA	0	0.009	0.011	4.442	-0.099	-0.034	0.000	-0.026	-0.039	0.000
6	A	7	LEU	0	-0.011	0.005	8.006	0.127	0.127	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.071	0.028	10.452	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.783	-0.836	13.510	0.043	0.043	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.028	-0.002	13.675	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.057	-0.028	15.773	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.048	-0.013	19.297	0.001	0.001	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.014	0.016	21.878	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.013	-0.017	23.934	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.041	0.013	26.141	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.002	0.005	29.302	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.007	-0.011	32.393	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.009	-0.003	34.308	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.015	-0.005	36.112	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.025	0.027	37.353	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.036	-0.021	37.604	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.053	0.006	33.509	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.901	0.967	37.538	0.014	0.014	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.013	-0.016	40.776	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.017	0.011	35.197	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.034	-0.022	38.655	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.013	0.003	35.326	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.034	-0.007	30.771	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.806	-0.851	27.455	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.905	0.948	23.747	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	31	HIS	1	0.778	0.852	21.641	0.009	0.009	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.017	0.018	16.171	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.043	0.025	17.436	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.029	0.020	16.693	0.017	0.017	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.062	-0.048	15.804	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.718	-0.853	11.330	-0.191	-0.191	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.008	0.021	11.125	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.059	-0.059	11.987	0.008	0.008	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.008	0.007	8.668	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.030	-0.029	7.750	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	41	ILE	0	0.006	0.010	8.915	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.007	0.002	11.528	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.009	0.001	5.882	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.035	-0.013	6.269	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.770	0.875	8.766	0.120	0.120	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.028	-0.032	11.269	0.055	0.055	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.028	-0.019	9.924	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.038	0.009	5.860	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.000	-0.022	2.290	-2.476	-0.790	2.497	-1.781	-2.401	-0.012
49	A	50	CYS	0	0.032	0.002	2.643	-2.397	-1.752	2.357	-1.044	-1.958	-0.012
50	A	51	SER	0	-0.066	-0.035	2.173	0.203	-0.079	2.790	-0.165	-2.342	-0.006
51	A	52	LEU	0	0.020	0.003	3.447	-0.197	-0.251	0.017	0.182	-0.144	0.000
52	A	53	ILE	0	-0.062	-0.031	5.869	0.150	0.150	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.016	-0.003	8.601	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.753	0.859	12.278	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.001	0.006	15.387	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.080	0.035	17.880	0.012	0.012	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.050	-0.033	20.642	0.023	0.023	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.788	-0.887	22.219	0.083	0.083	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.816	-0.912	22.399	0.133	0.133	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.001	-0.002	22.244	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.069	0.028	18.874	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.861	0.912	17.597	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.021	-0.009	18.141	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.026	0.016	14.234	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.014	0.019	12.927	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.843	-0.905	13.459	0.282	0.282	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.027	-0.030	14.952	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.012	-0.026	10.268	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.860	0.913	10.882	-0.339	-0.339	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.063	-0.034	11.902	0.012	0.012	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.028	0.001	12.404	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.048	0.035	9.556	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.060	-0.026	6.176	0.047	0.047	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.764	-0.833	3.540	1.511	1.765	0.007	-0.049	-0.212	0.000
75	A	76	THR	0	0.024	-0.009	5.664	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.090	-0.061	6.400	-0.118	-0.118	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.841	0.917	6.107	-1.334	-1.334	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.022	0.031	8.721	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.848	0.930	11.448	-0.169	-0.169	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.013	0.009	14.300	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.793	-0.879	17.870	0.121	0.121	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.003	-0.017	20.251	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.865	-0.907	23.526	0.079	0.079	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.053	-0.039	23.585	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.028	0.000	24.077	0.010	0.010	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.004	-0.024	19.824	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.000	0.011	21.489	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.008	-0.010	22.200	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.065	-0.061	21.299	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.005	0.010	26.401	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.002	0.004	25.469	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.037	-0.011	29.705	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.902	0.940	32.201	0.030	0.030	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.028	-0.018	33.736	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.023	0.015	36.511	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.040	0.004	37.464	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.021	-0.004	36.822	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.059	0.020	36.819	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	MET	0	0.002	-0.014	34.045	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.884	0.969	32.111	0.059	0.059	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.021	-0.005	28.951	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.917	-0.942	30.692	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.010	0.007	24.874	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.019	-0.012	28.987	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.039	0.005	23.775	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.010	0.008	27.104	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.894	0.915	19.942	0.044	0.044	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.954	0.986	24.929	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.047	0.024	25.836	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.040	-0.015	21.595	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.037	0.008	19.910	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.055	0.026	17.456	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.091	-0.045	17.811	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.798	0.867	19.721	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.014	0.011	12.327	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.019	0.010	15.650	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.049	0.011	14.959	0.017	0.017	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.883	-0.920	14.765	0.148	0.148	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.789	-0.871	12.238	0.193	0.193	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.034	-0.006	9.944	0.054	0.054	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.010	-0.022	9.124	0.017	0.017	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.803	-0.905	9.010	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.016	-0.012	9.480	-0.171	-0.171	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.039	-0.035	2.827	-1.467	0.112	0.550	-0.601	-1.528	-0.006
125	A	126	VAL	0	0.042	0.017	4.490	-0.396	-0.309	-0.001	-0.007	-0.079	0.000
126	A	127	ARG	1	0.927	0.961	6.310	-0.233	-0.233	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.038	-0.020	4.169	-0.400	-0.260	-0.001	-0.011	-0.128	0.000
128	A	129	SER	0	-0.040	0.003	2.874	-2.324	-1.282	0.303	-0.489	-0.856	0.000
129	A	130	ARG	1	0.804	0.888	4.213	3.023	3.333	0.002	-0.054	-0.257	0.000
130	A	131	LEU	0	-0.029	0.008	5.362	0.619	0.619	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.018	0.017	5.558	-0.270	-0.270	0.000	0.000	0.000	0.000
132	A	133	HIS	0	0.048	0.044	7.667	0.053	0.053	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.009	-0.028	10.164	0.075	0.075	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.036	-0.041	13.081	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.069	0.028	16.761	0.016	0.016	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.063	-0.038	18.979	0.026	0.026	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.022	-0.033	14.550	0.034	0.034	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.028	-0.010	17.797	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.010	0.007	19.970	0.012	0.012	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.096	-0.036	17.794	0.013	0.013	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.009	-0.024	20.933	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.854	-0.908	21.614	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.030	-0.039	19.418	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.052	0.027	17.120	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.786	0.877	16.839	0.047	0.047	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.835	-0.932	18.119	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.054	-0.015	13.831	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.021	0.004	13.551	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.002	0.012	14.304	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.886	0.954	13.577	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.012	-0.016	9.859	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.010	-0.025	11.163	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.878	-0.899	13.153	-0.248	-0.248	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.079	-0.037	10.694	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.037	-0.005	9.178	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.870	0.944	6.512	1.785	1.785	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.015	-0.018	9.758	0.126	0.126	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.825	0.887	9.954	0.343	0.343	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.003	-0.018	11.553	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.031	0.010	13.045	0.014	0.014	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.829	-0.907	15.679	-0.223	-0.223	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.021	-0.046	17.947	0.010	0.010	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.000	0.004	19.100	0.035	0.035	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.051	0.026	22.118	0.011	0.011	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.899	0.950	22.715	0.106	0.106	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.034	0.003	26.634	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.864	0.919	29.439	0.042	0.042	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.047	-0.018	23.331	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	TRP	0	0.050	0.040	23.258	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.013	-0.005	28.666	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.007	-0.001	31.222	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.073	0.015	30.939	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.803	-0.865	30.652	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.861	0.930	26.524	0.068	0.068	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.030	0.025	26.410	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.834	0.901	26.083	0.074	0.074	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.861	-0.928	27.215	-0.096	-0.096	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.015	-0.025	22.517	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.008	-0.001	21.796	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.019	-0.015	22.720	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.016	0.007	24.199	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.014	-0.004	17.853	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.025	-0.022	20.132	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.928	0.969	21.960	0.123	0.123	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.869	0.944	20.829	0.136	0.136	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.048	-0.041	16.929	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.807	-0.879	17.679	-0.332	-0.332	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.049	-0.019	15.974	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.814	-0.884	13.926	-0.482	-0.482	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.014	-0.022	14.662	0.019	0.019	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.007	0.011	16.044	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.020	-0.008	15.288	0.014	0.014	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.007	-0.015	19.541	0.015	0.015	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.816	-0.930	22.929	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.018	0.012	26.281	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.901	-0.938	29.269	-0.091	-0.091	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.748	-0.849	24.381	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.006	-0.007	27.301	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.817	0.909	28.861	0.087	0.087	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.040	-0.018	29.584	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.057	-0.032	24.838	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.035	-0.039	27.814	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.880	-0.902	31.359	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.021	0.024	32.239	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.013	-0.011	32.380	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.855	-0.913	32.449	-0.120	-0.120	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.023	0.015	29.732	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.786	-0.842	30.229	-0.148	-0.148	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.975	-0.992	31.765	-0.113	-0.113	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.037	0.012	28.450	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.015	0.007	24.689	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.874	0.947	27.730	0.144	0.144	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.854	0.912	29.683	0.119	0.119	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.057	-0.002	24.233	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.833	0.929	24.878	0.196	0.196	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.884	-0.944	26.048	-0.138	-0.138	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.053	-0.032	24.513	0.007	0.007	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.024	0.032	22.659	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.043	-0.013	20.089	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.789	0.897	18.747	0.343	0.343	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.023	-0.023	18.477	0.030	0.030	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.055	-0.006	19.886	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.018	-0.011	18.370	0.009	0.009	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.021	-0.049	21.497	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.826	0.913	20.512	0.206	0.206	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.005	-0.015	25.133	0.010	0.010	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.027	0.025	27.261	0.011	0.011	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.000	-0.015	28.585	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.794	0.887	31.318	0.104	0.104	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.044	0.033	28.404	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.013	-0.003	24.158	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.039	-0.017	25.718	0.007	0.007	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.032	0.028	22.111	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.007	-0.048	23.531	0.016	0.016	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.961	0.966	19.360	0.370	0.370	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.870	-0.921	23.982	-0.266	-0.266	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.018	-0.017	26.470	0.008	0.008	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.038	0.044	27.222	0.015	0.015	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.857	0.911	27.211	0.124	0.124	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.025	0.021	25.393	0.006	0.006	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.027	-0.021	26.923	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.943	0.985	25.904	0.137	0.137	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.792	-0.899	28.276	-0.105	-0.105	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.002	0.004	28.761	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.021	0.018	27.577	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.928	0.962	31.117	0.061	0.061	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.039	0.020	29.165	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.047	-0.031	32.652	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.012	0.013	29.830	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.865	-0.900	29.572	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.758	-0.897	26.955	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.030	-0.006	26.202	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.063	-0.043	22.794	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.061	0.038	20.041	0.004	0.004	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.011	-0.007	19.382	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.004	-0.011	20.323	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.765	-0.854	15.614	-0.195	-0.195	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.031	0.023	15.235	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.044	-0.006	16.233	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.027	0.009	15.339	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.039	0.012	11.798	-0.058	-0.058	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.022	0.002	11.757	-0.084	-0.084	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.020	-0.012	14.150	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.012	-0.010	10.162	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.019	-0.023	9.389	-0.090	-0.090	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.014	0.011	10.587	-0.060	-0.060	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.028	-0.030	13.902	0.023	0.023	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.020	-0.013	7.676	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.107	-0.064	10.872	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.030	-0.003	12.915	0.070	0.070	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.883	0.967	16.096	0.388	0.388	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.815	-0.900	18.157	-0.289	-0.289	0.000	0.000	0.000	0.000
273	A	274	ILE	0	0.006	-0.023	20.124	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.941	-0.962	21.410	-0.171	-0.171	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.027	-0.049	18.581	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.004	-0.018	17.196	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.053	-0.026	18.891	0.003	0.003	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.034	-0.009	21.499	0.016	0.016	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.030	-0.002	18.400	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.025	0.016	18.633	0.009	0.009	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.012	-0.022	19.496	0.020	0.020	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.005	0.020	21.763	0.019	0.019	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.004	0.000	18.334	0.018	0.018	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.038	-0.030	20.355	0.019	0.019	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.059	-0.046	22.294	0.019	0.019	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.033	0.012	22.281	0.013	0.013	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.004	0.016	19.815	0.013	0.013	0.000	0.000	0.000	0.000
288	A	289	ILE	0	0.000	0.019	23.161	0.011	0.011	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.063	-0.037	26.342	0.011	0.011	0.000	0.000	0.000	0.000
290	A	291	VAL	0	-0.045	-0.030	24.836	0.009	0.009	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.835	0.883	26.661	0.011	0.011	0.000	0.000	0.000	0.000
292	A	293	GLY	0	-0.043	-0.011	23.103	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.747	-0.861	19.369	-0.074	-0.074	0.000	0.000	0.000	0.000
294	A	295	ASN	0	-0.031	-0.036	16.066	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.807	-0.884	17.659	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.006	-0.008	19.784	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.000	0.005	15.256	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.019	0.027	17.741	0.013	0.013	0.000	0.000	0.000	0.000
299	A	300	THR	0	0.029	-0.011	15.624	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.021	0.019	15.531	0.004	0.004	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.816	-0.909	17.365	-0.182	-0.182	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.877	-0.918	19.905	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.023	-0.009	19.723	0.010	0.010	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.788	-0.873	21.483	-0.181	-0.181	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.823	0.888	23.487	0.082	0.082	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.003	-0.006	24.468	0.006	0.006	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.043	-0.026	23.167	0.008	0.008	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.046	-0.022	26.591	0.010	0.010	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.856	-0.884	29.302	-0.065	-0.065	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.053	-0.012	29.575	0.009	0.009	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.861	0.927	31.363	0.082	0.082	0.000	0.000	0.000	0.000

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