FMO DATABASE

FMODB ID: 1N79Z

Calculation Name: 2QV2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QV2

Chain ID: A

ChEMBL ID:

UniProt ID: Q01968

Base Structure: X-ray

Registration Date: 2023-09-21

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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4355710.567424
FMO2-HF: Nuclear repulsion	4230357.147193
FMO2-HF: Total energy	-125353.42023
FMO2-MP2: Total energy	-125715.111487

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-13.161	-10.558	6.599	-4.551	-4.654	-0.037

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.028

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	11	ARG	1	0.925	0.955	3.798	-0.018	1.772	-0.017	-0.946	-0.828	0.003
4	A	12	GLU	-1	-0.853	-0.888	6.217	0.324	0.324	0.000	0.000	0.000	0.000
5	A	13	PHE	0	-0.047	-0.026	5.886	0.112	0.112	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.005	0.001	11.393	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	15	PHE	0	-0.005	0.003	13.379	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.918	-0.968	16.973	0.168	0.168	0.000	0.000	0.000	0.000
9	A	17	ASN	0	-0.063	-0.040	19.720	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	18	VAL	0	0.051	0.053	21.003	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	19	LYS	1	0.830	0.895	22.898	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	20	PHE	0	0.001	-0.022	25.644	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	21	ARG	1	0.853	0.928	26.911	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	22	GLN	0	0.052	0.038	22.760	0.000	0.000	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.065	-0.023	19.186	0.008	0.008	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.005	-0.013	17.159	0.000	0.000	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.834	0.903	13.578	0.050	0.050	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.760	-0.862	9.843	0.414	0.414	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.839	0.928	8.349	0.599	0.599	0.000	0.000	0.000	0.000
20	A	28	PHE	0	-0.001	-0.005	3.135	-0.309	0.090	0.021	-0.079	-0.342	0.000
21	A	29	GLN	0	0.017	0.028	1.873	-11.506	-12.544	6.390	-2.824	-2.529	-0.033
22	A	30	ILE	0	0.002	0.002	2.970	-0.619	0.785	0.206	-0.697	-0.913	-0.007
23	A	31	SER	0	0.040	0.034	5.264	-0.528	-0.480	-0.001	-0.005	-0.042	0.000
24	A	32	ASN	0	-0.039	-0.011	6.465	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	43	ILE	0	0.021	0.003	13.429	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	44	PRO	0	-0.105	-0.051	14.167	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	45	LYS	1	0.876	0.912	16.515	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	46	LEU	0	-0.021	0.008	17.800	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	47	ASN	0	0.034	0.014	20.428	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	48	ASP	-1	-0.725	-0.864	23.515	0.086	0.086	0.000	0.000	0.000	0.000
31	A	49	SER	0	-0.079	-0.041	24.573	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	50	GLN	0	-0.108	-0.078	23.202	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	51	TYR	0	-0.009	0.017	16.879	0.005	0.005	0.000	0.000	0.000	0.000
34	A	52	CYS	0	0.024	0.036	18.540	0.011	0.011	0.000	0.000	0.000	0.000
35	A	53	LYS	1	0.868	0.919	20.041	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	54	PRO	0	0.023	0.011	21.307	0.001	0.001	0.000	0.000	0.000	0.000
37	A	55	TRP	0	-0.094	-0.039	18.986	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.008	-0.019	15.093	0.006	0.006	0.000	0.000	0.000	0.000
39	A	57	ARG	1	0.822	0.909	16.394	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	58	ALA	0	-0.001	-0.005	13.147	0.010	0.010	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.886	-0.907	13.788	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	60	PRO	0	-0.009	-0.020	12.096	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	61	PHE	0	-0.003	-0.017	12.568	0.029	0.029	0.000	0.000	0.000	0.000
44	A	62	GLU	-1	-0.919	-0.981	14.476	0.021	0.021	0.000	0.000	0.000	0.000
45	A	63	GLY	0	0.001	0.008	15.096	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	64	TYR	0	-0.070	-0.031	15.512	0.025	0.025	0.000	0.000	0.000	0.000
47	A	65	LEU	0	-0.001	0.007	9.981	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.916	-0.953	14.146	-0.155	-0.155	0.000	0.000	0.000	0.000
49	A	67	PRO	0	-0.033	0.011	14.125	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	68	ASN	0	-0.031	-0.036	10.827	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	69	GLU	-1	-0.935	-0.967	9.488	-0.494	-0.494	0.000	0.000	0.000	0.000
52	A	70	THR	0	0.050	0.003	6.168	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	71	VAL	0	0.007	-0.002	7.933	0.092	0.092	0.000	0.000	0.000	0.000
54	A	72	ASP	-1	-0.931	-0.987	7.341	-1.512	-1.512	0.000	0.000	0.000	0.000
55	A	73	ILE	0	0.014	0.021	7.028	0.167	0.167	0.000	0.000	0.000	0.000
56	A	74	SER	0	-0.051	-0.041	8.367	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.005	0.002	9.440	0.040	0.040	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.778	-0.879	12.379	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	77	VAL	0	0.030	0.026	15.955	0.012	0.012	0.000	0.000	0.000	0.000
60	A	78	TYR	0	-0.005	-0.025	18.866	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	79	VAL	0	0.034	0.040	22.498	0.000	0.000	0.000	0.000	0.000	0.000
62	A	80	SER	0	0.000	-0.017	25.560	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	81	LYS	1	0.838	0.883	28.541	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	82	ASP	-1	-0.878	-0.924	29.687	0.040	0.040	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.003	-0.005	27.095	0.005	0.005	0.000	0.000	0.000	0.000
66	A	84	VAL	0	-0.032	-0.010	29.071	0.003	0.003	0.000	0.000	0.000	0.000
67	A	85	THR	0	0.005	0.000	30.541	0.002	0.002	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.022	0.016	28.577	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	87	LEU	0	0.009	0.012	25.416	0.001	0.001	0.000	0.000	0.000	0.000
70	A	88	ASN	0	-0.067	-0.030	29.372	0.004	0.004	0.000	0.000	0.000	0.000
71	A	89	SER	0	-0.060	-0.031	32.202	0.002	0.002	0.000	0.000	0.000	0.000
72	A	90	GLY	0	0.060	0.032	30.564	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	91	GLU	-1	-0.968	-0.963	30.093	0.066	0.066	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.884	-0.934	25.869	0.110	0.110	0.000	0.000	0.000	0.000
75	A	93	LYS	1	0.863	0.923	24.684	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	94	ILE	0	-0.014	0.019	20.677	0.001	0.001	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.953	-0.994	19.593	0.167	0.167	0.000	0.000	0.000	0.000
78	A	96	ASP	-1	-0.800	-0.887	17.815	0.163	0.163	0.000	0.000	0.000	0.000
79	A	97	ILE	0	-0.032	-0.006	16.133	0.033	0.033	0.000	0.000	0.000	0.000
80	A	98	LEU	0	0.035	0.024	13.017	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.023	-0.036	14.119	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	100	LEU	0	0.004	0.023	8.907	0.036	0.036	0.000	0.000	0.000	0.000
83	A	109	PHE	0	-0.045	-0.038	12.193	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	110	LEU	0	-0.017	-0.003	8.441	0.047	0.047	0.000	0.000	0.000	0.000
85	A	111	THR	0	0.001	-0.027	11.219	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	112	ILE	0	-0.014	-0.013	12.136	0.071	0.071	0.000	0.000	0.000	0.000
87	A	113	SER	0	-0.012	-0.009	14.664	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.093	0.053	17.156	0.020	0.020	0.000	0.000	0.000	0.000
89	A	115	ASN	0	-0.030	-0.035	19.704	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	116	TYR	0	0.034	0.009	23.253	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	117	LEU	0	-0.065	-0.017	25.536	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	118	PRO	0	0.023	0.006	28.349	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	119	SER	0	0.021	-0.005	31.524	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	120	CYS	0	-0.091	-0.048	33.420	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	121	PHE	0	0.019	0.003	34.097	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.097	0.047	34.371	0.003	0.003	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.055	-0.021	35.986	0.003	0.003	0.000	0.000	0.000	0.000
98	A	124	SER	0	0.006	0.001	38.429	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	125	LEU	0	0.083	0.026	41.977	0.000	0.000	0.000	0.000	0.000	0.000
100	A	126	GLU	-1	-0.819	-0.909	44.900	0.025	0.025	0.000	0.000	0.000	0.000
101	A	127	ALA	0	0.032	0.019	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	128	LEU	0	0.071	0.028	39.727	0.000	0.000	0.000	0.000	0.000	0.000
103	A	129	CYS	0	-0.114	-0.037	43.620	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	ARG	1	0.802	0.872	46.148	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	131	MET	0	0.025	0.064	39.185	0.000	0.000	0.000	0.000	0.000	0.000
106	A	132	LYS	1	0.870	0.920	44.804	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	133	ARG	1	0.870	0.922	42.111	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	134	PRO	0	-0.002	0.031	38.248	0.000	0.000	0.000	0.000	0.000	0.000
109	A	135	ILE	0	-0.002	-0.017	35.273	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.821	0.905	30.629	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	137	GLU	-1	-0.848	-0.902	34.876	0.035	0.035	0.000	0.000	0.000	0.000
112	A	138	VAL	0	0.021	0.010	34.077	0.002	0.002	0.000	0.000	0.000	0.000
113	A	139	PRO	0	-0.014	0.010	35.985	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	140	VAL	0	0.038	-0.007	38.519	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	THR	0	0.062	0.007	40.055	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	142	LYS	1	0.914	0.959	35.570	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	143	LEU	0	-0.030	-0.008	39.297	0.000	0.000	0.000	0.000	0.000	0.000
118	A	144	ILE	0	-0.060	-0.022	42.828	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	145	ASP	-1	-0.929	-0.954	45.962	0.030	0.030	0.000	0.000	0.000	0.000
120	A	146	LEU	0	-0.080	-0.037	48.011	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	147	GLU	-1	-0.923	-0.964	48.709	0.036	0.036	0.000	0.000	0.000	0.000
122	A	148	GLU	-1	-0.947	-0.969	47.456	0.034	0.034	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.847	-0.934	50.833	0.027	0.027	0.000	0.000	0.000	0.000
124	A	150	SER	0	0.075	0.031	51.659	0.001	0.001	0.000	0.000	0.000	0.000
125	A	151	PHE	0	-0.128	-0.072	52.721	0.000	0.000	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.022	0.004	52.268	0.000	0.000	0.000	0.000	0.000	0.000
127	A	153	GLU	-1	-0.880	-0.936	47.514	0.040	0.040	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.802	0.887	50.392	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	155	GLU	-1	-0.831	-0.906	51.660	0.028	0.028	0.000	0.000	0.000	0.000
130	A	156	LYS	1	0.806	0.921	44.760	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	157	SER	0	0.030	0.000	44.611	0.001	0.001	0.000	0.000	0.000	0.000
132	A	158	LEU	0	-0.003	-0.003	39.535	0.001	0.001	0.000	0.000	0.000	0.000
133	A	159	LEU	0	-0.024	-0.012	39.011	0.003	0.003	0.000	0.000	0.000	0.000
134	A	160	GLN	0	-0.065	-0.029	41.220	0.000	0.000	0.000	0.000	0.000	0.000
135	A	161	MET	0	0.034	0.031	38.252	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.896	-0.950	51.875	0.026	0.026	0.000	0.000	0.000	0.000
137	A	171	ARG	1	0.930	0.961	52.892	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	172	PRO	0	0.010	0.014	50.785	0.000	0.000	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.022	-0.016	47.646	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	174	GLN	0	0.001	-0.009	51.536	0.000	0.000	0.000	0.000	0.000	0.000
141	A	175	VAL	0	-0.013	-0.016	48.676	0.000	0.000	0.000	0.000	0.000	0.000
142	A	176	PRO	0	0.012	0.022	44.373	0.000	0.000	0.000	0.000	0.000	0.000
143	A	177	LYS	1	0.852	0.902	42.276	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	178	GLU	-1	-0.725	-0.863	40.093	0.029	0.029	0.000	0.000	0.000	0.000
145	A	179	ILE	0	0.002	-0.006	42.871	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	180	TRP	0	-0.044	-0.020	44.822	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	181	LEU	0	0.022	0.010	42.541	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	182	LEU	0	0.008	0.013	40.073	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	183	VAL	0	-0.023	-0.024	44.229	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	184	ASP	-1	-0.849	-0.907	47.683	0.012	0.012	0.000	0.000	0.000	0.000
151	A	185	HIS	0	0.072	0.044	43.941	0.000	0.000	0.000	0.000	0.000	0.000
152	A	186	LEU	0	-0.013	-0.013	44.515	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	187	PHE	0	-0.054	-0.032	48.010	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	188	LYS	1	0.804	0.888	50.097	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	189	TYR	0	-0.012	-0.003	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	190	ALA	0	0.004	0.006	47.242	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	191	CYS	0	-0.042	-0.012	49.245	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	HIS	0	-0.026	-0.011	52.249	0.000	0.000	0.000	0.000	0.000	0.000
159	A	193	GLN	0	-0.029	0.014	46.126	0.000	0.000	0.000	0.000	0.000	0.000
160	A	194	GLU	-1	-0.877	-0.940	48.818	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	195	ASP	-1	-0.842	-0.920	46.504	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	196	LEU	0	0.023	0.002	45.513	0.000	0.000	0.000	0.000	0.000	0.000
163	A	197	PHE	0	-0.068	-0.054	44.384	0.000	0.000	0.000	0.000	0.000	0.000
164	A	198	GLN	0	-0.085	-0.045	44.998	0.001	0.001	0.000	0.000	0.000	0.000
165	A	199	THR	0	-0.017	0.000	40.913	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	200	PRO	0	-0.048	-0.008	36.831	0.001	0.001	0.000	0.000	0.000	0.000
167	A	201	GLY	0	0.045	0.013	37.478	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	202	MET	0	-0.016	-0.009	32.606	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	203	GLN	0	0.070	0.023	28.446	0.006	0.006	0.000	0.000	0.000	0.000
170	A	204	GLU	-1	-0.895	-0.948	27.086	0.012	0.012	0.000	0.000	0.000	0.000
171	A	205	GLU	-1	-0.783	-0.857	30.036	0.008	0.008	0.000	0.000	0.000	0.000
172	A	206	LEU	0	-0.048	-0.019	32.279	0.003	0.003	0.000	0.000	0.000	0.000
173	A	207	GLN	0	0.020	0.023	27.297	0.003	0.003	0.000	0.000	0.000	0.000
174	A	208	GLN	0	0.005	-0.002	30.581	0.002	0.002	0.000	0.000	0.000	0.000
175	A	209	ILE	0	0.012	0.007	32.424	0.003	0.003	0.000	0.000	0.000	0.000
176	A	210	ILE	0	-0.005	0.002	31.601	0.001	0.001	0.000	0.000	0.000	0.000
177	A	211	ASP	-1	-0.736	-0.873	28.940	0.052	0.052	0.000	0.000	0.000	0.000
178	A	212	CYS	0	-0.083	-0.014	32.456	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	LEU	0	-0.003	-0.016	35.817	0.001	0.001	0.000	0.000	0.000	0.000
180	A	214	ASP	-1	-0.750	-0.837	32.730	0.046	0.046	0.000	0.000	0.000	0.000
181	A	215	THR	0	-0.075	-0.062	32.646	0.002	0.002	0.000	0.000	0.000	0.000
182	A	216	SER	0	-0.019	-0.014	35.970	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	217	ILE	0	-0.040	-0.025	39.261	0.000	0.000	0.000	0.000	0.000	0.000
184	A	218	PRO	0	-0.039	-0.022	40.133	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	219	GLU	-1	-0.908	-0.945	42.218	0.016	0.016	0.000	0.000	0.000	0.000
186	A	220	THR	0	-0.041	-0.042	42.634	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	221	ILE	0	-0.043	0.002	39.558	0.001	0.001	0.000	0.000	0.000	0.000
188	A	222	PRO	0	0.009	0.008	36.372	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	223	GLY	0	0.033	0.010	37.931	0.001	0.001	0.000	0.000	0.000	0.000
190	A	224	SER	0	-0.019	-0.019	38.572	0.000	0.000	0.000	0.000	0.000	0.000
191	A	225	ASN	0	0.013	-0.029	40.967	0.002	0.002	0.000	0.000	0.000	0.000
192	A	226	HIS	0	0.033	0.022	40.835	0.002	0.002	0.000	0.000	0.000	0.000
193	A	227	SER	0	0.001	-0.033	36.853	0.000	0.000	0.000	0.000	0.000	0.000
194	A	228	VAL	0	-0.007	0.001	38.566	0.002	0.002	0.000	0.000	0.000	0.000
195	A	229	ALA	0	-0.021	-0.009	40.791	0.002	0.002	0.000	0.000	0.000	0.000
196	A	230	GLU	-1	-0.826	-0.939	35.669	0.011	0.011	0.000	0.000	0.000	0.000
197	A	231	ALA	0	0.026	0.020	37.305	0.002	0.002	0.000	0.000	0.000	0.000
198	A	232	LEU	0	-0.004	0.001	38.253	0.002	0.002	0.000	0.000	0.000	0.000
199	A	233	LEU	0	-0.029	-0.012	40.189	0.001	0.001	0.000	0.000	0.000	0.000
200	A	234	ILE	0	-0.003	-0.009	34.327	0.002	0.002	0.000	0.000	0.000	0.000
201	A	235	PHE	0	-0.015	-0.009	37.468	0.002	0.002	0.000	0.000	0.000	0.000
202	A	236	LEU	0	-0.066	-0.039	39.104	0.001	0.001	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.871	-0.923	35.872	0.023	0.023	0.000	0.000	0.000	0.000
204	A	238	ALA	0	0.009	0.004	35.328	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.055	-0.015	36.994	0.002	0.002	0.000	0.000	0.000	0.000
206	A	240	PRO	0	0.000	0.006	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.849	-0.926	39.822	0.026	0.026	0.000	0.000	0.000	0.000
208	A	242	PRO	0	-0.010	0.007	43.450	0.000	0.000	0.000	0.000	0.000	0.000
209	A	243	VAL	0	0.039	0.012	45.086	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	ILE	0	-0.075	-0.033	47.777	0.000	0.000	0.000	0.000	0.000	0.000
211	A	245	CYS	0	-0.008	-0.006	48.394	0.000	0.000	0.000	0.000	0.000	0.000
212	A	246	TYR	0	0.111	0.047	41.730	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.902	-0.946	48.661	0.021	0.021	0.000	0.000	0.000	0.000
214	A	248	LEU	0	-0.073	-0.053	51.817	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	249	TYR	0	0.027	0.019	49.211	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	250	GLN	0	-0.001	-0.025	52.051	0.000	0.000	0.000	0.000	0.000	0.000
217	A	251	ARG	1	0.929	0.964	54.680	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	252	CYS	0	-0.045	-0.005	54.497	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	253	LEU	0	0.054	0.029	52.547	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	254	ASP	-1	-0.839	-0.905	56.464	0.011	0.011	0.000	0.000	0.000	0.000
221	A	255	SER	0	-0.079	-0.060	59.676	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	256	ALA	0	-0.011	0.006	57.853	0.000	0.000	0.000	0.000	0.000	0.000
223	A	257	TYR	0	0.022	0.002	59.768	0.000	0.000	0.000	0.000	0.000	0.000
224	A	258	ASP	-1	-0.761	-0.855	63.083	0.008	0.008	0.000	0.000	0.000	0.000
225	A	259	PRO	0	0.130	0.037	62.786	0.001	0.001	0.000	0.000	0.000	0.000
226	A	260	ARG	1	0.800	0.900	63.654	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	261	ILE	0	-0.016	-0.011	62.872	0.000	0.000	0.000	0.000	0.000	0.000
228	A	262	CYS	0	0.004	0.027	59.615	0.001	0.001	0.000	0.000	0.000	0.000
229	A	263	ARG	1	0.918	0.940	59.901	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	264	GLN	0	-0.012	0.004	61.272	0.000	0.000	0.000	0.000	0.000	0.000
231	A	265	VAL	0	0.051	0.028	56.962	0.001	0.001	0.000	0.000	0.000	0.000
232	A	266	ILE	0	0.037	0.031	55.065	0.001	0.001	0.000	0.000	0.000	0.000
233	A	267	SER	0	-0.168	-0.100	57.369	0.001	0.001	0.000	0.000	0.000	0.000
234	A	268	GLN	0	-0.010	0.003	57.827	0.000	0.000	0.000	0.000	0.000	0.000
235	A	269	LEU	0	-0.006	0.026	51.940	0.001	0.001	0.000	0.000	0.000	0.000
236	A	270	PRO	0	0.077	0.047	51.212	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	271	ARG	1	0.854	0.889	53.790	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	272	CYS	0	0.061	0.030	49.500	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	273	HIS	1	0.902	0.956	46.854	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	274	ARG	1	0.885	0.944	50.985	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	275	ASN	0	-0.031	-0.002	53.095	0.000	0.000	0.000	0.000	0.000	0.000
242	A	276	VAL	0	0.061	0.032	47.482	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	277	PHE	0	0.033	0.013	50.872	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	278	ARG	1	0.911	0.937	52.381	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	279	TYR	0	0.016	0.019	49.264	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	280	LEU	0	0.069	0.031	47.531	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	281	MET	0	-0.035	-0.004	51.675	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	282	ALA	0	-0.067	-0.032	54.797	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	283	PHE	0	0.061	0.027	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	284	LEU	0	0.014	0.003	49.693	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	285	ARG	1	0.859	0.930	53.627	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	286	GLU	-1	-0.820	-0.895	55.566	0.007	0.007	0.000	0.000	0.000	0.000
253	A	287	LEU	0	0.038	0.020	50.196	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	288	LEU	0	-0.018	-0.007	54.800	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.727	0.867	57.385	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	290	PHE	0	0.015	0.003	56.111	0.000	0.000	0.000	0.000	0.000	0.000
257	A	291	SER	0	-0.012	0.009	55.985	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.959	-0.964	56.328	0.001	0.001	0.000	0.000	0.000	0.000
259	A	293	TYR	0	-0.027	-0.030	55.125	0.000	0.000	0.000	0.000	0.000	0.000
260	A	294	ASN	0	0.009	-0.009	51.411	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	295	SER	0	0.014	0.013	51.350	0.000	0.000	0.000	0.000	0.000	0.000
262	A	296	VAL	0	-0.037	-0.005	50.526	0.000	0.000	0.000	0.000	0.000	0.000
263	A	297	ASN	0	0.024	-0.002	53.025	0.000	0.000	0.000	0.000	0.000	0.000
264	A	298	ALA	0	0.047	0.005	54.078	0.000	0.000	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.025	0.009	54.318	0.001	0.001	0.000	0.000	0.000	0.000
266	A	300	MET	0	-0.004	0.036	49.174	0.001	0.001	0.000	0.000	0.000	0.000
267	A	301	ILE	0	0.072	0.027	49.574	0.001	0.001	0.000	0.000	0.000	0.000
268	A	302	ALA	0	-0.006	-0.013	49.982	0.001	0.001	0.000	0.000	0.000	0.000
269	A	303	THR	0	-0.065	-0.052	48.412	0.001	0.001	0.000	0.000	0.000	0.000
270	A	304	LEU	0	-0.031	-0.007	43.480	0.001	0.001	0.000	0.000	0.000	0.000
271	A	305	PHE	0	0.062	0.012	45.707	0.001	0.001	0.000	0.000	0.000	0.000
272	A	306	THR	0	-0.038	-0.019	47.187	0.002	0.002	0.000	0.000	0.000	0.000
273	A	307	SER	0	0.012	0.008	44.081	0.000	0.000	0.000	0.000	0.000	0.000
274	A	308	LEU	0	-0.002	0.018	41.171	0.001	0.001	0.000	0.000	0.000	0.000
275	A	309	LEU	0	-0.032	-0.022	44.134	0.002	0.002	0.000	0.000	0.000	0.000
276	A	310	LEU	0	-0.061	-0.026	47.139	0.001	0.001	0.000	0.000	0.000	0.000
277	A	311	ARG	1	0.878	0.939	40.738	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	312	PRO	0	0.013	0.007	45.011	0.000	0.000	0.000	0.000	0.000	0.000
279	A	313	PRO	0	0.030	0.002	44.872	0.001	0.001	0.000	0.000	0.000	0.000
280	A	314	PRO	0	0.054	0.033	40.580	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	315	ASN	0	-0.004	-0.003	42.419	0.000	0.000	0.000	0.000	0.000	0.000
282	A	316	LEU	0	-0.043	-0.022	43.356	0.000	0.000	0.000	0.000	0.000	0.000
283	A	317	MET	0	-0.023	-0.006	41.807	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	318	ALA	0	0.007	0.019	44.433	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	319	ARG	1	0.953	0.973	46.619	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	320	GLN	0	0.036	0.011	47.058	0.001	0.001	0.000	0.000	0.000	0.000
287	A	321	THR	0	-0.046	-0.053	48.892	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	322	PRO	0	0.077	0.023	52.078	0.000	0.000	0.000	0.000	0.000	0.000
289	A	323	SER	0	0.029	0.015	53.157	0.000	0.000	0.000	0.000	0.000	0.000
290	A	324	ASP	-1	-0.830	-0.888	52.669	0.010	0.010	0.000	0.000	0.000	0.000
291	A	325	ARG	1	0.883	0.936	46.883	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	326	GLN	0	0.016	0.004	52.241	0.000	0.000	0.000	0.000	0.000	0.000
293	A	327	ARG	1	0.843	0.941	55.499	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	328	ALA	0	0.049	0.016	51.282	0.000	0.000	0.000	0.000	0.000	0.000
295	A	329	ILE	0	0.009	0.017	51.577	0.000	0.000	0.000	0.000	0.000	0.000
296	A	330	GLN	0	-0.027	-0.014	53.974	0.000	0.000	0.000	0.000	0.000	0.000
297	A	331	PHE	0	0.027	0.000	54.396	0.000	0.000	0.000	0.000	0.000	0.000
298	A	332	LEU	0	-0.005	-0.004	50.982	0.000	0.000	0.000	0.000	0.000	0.000
299	A	333	LEU	0	0.014	0.008	55.331	0.000	0.000	0.000	0.000	0.000	0.000
300	A	334	GLY	0	-0.011	0.001	57.869	0.000	0.000	0.000	0.000	0.000	0.000
301	A	335	PHE	0	-0.063	-0.045	57.142	0.000	0.000	0.000	0.000	0.000	0.000
302	A	336	LEU	0	-0.015	-0.009	54.147	0.000	0.000	0.000	0.000	0.000	0.000
303	A	337	LEU	0	0.006	0.004	58.615	0.000	0.000	0.000	0.000	0.000	0.000
304	A	338	GLY	0	-0.015	0.019	61.993	0.000	0.000	0.000	0.000	0.000	0.000
305	A	339	SER	0	-0.064	-0.033	63.973	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)