FMO DATABASE

FMODB ID: YV6J2

Calculation Name: 2O57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O57

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4091178.730192
FMO2-HF: Nuclear repulsion	3978716.0005
FMO2-HF: Total energy	-112462.729692
FMO2-MP2: Total energy	-112789.491809

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:16:SER)

Summations of interaction energy for fragment #1(A:16: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.
-2.133	1.062	0.311	-1.301	-2.205	0.001

Interaction energy analysis for fragmet #1(A:16:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	18	THR	0	-0.005	-0.003	3.397	-2.863	-0.861	0.010	-0.896	-1.115	0.002
4	A	19	VAL	0	0.043	0.029	2.701	-1.029	-0.086	0.302	-0.331	-0.915	-0.001
5	A	20	LYS	1	0.962	0.984	4.017	1.747	1.997	-0.001	-0.074	-0.175	0.000
6	A	21	ASP	-1	-0.851	-0.940	5.970	0.118	0.118	0.000	0.000	0.000	0.000
7	A	22	ASN	0	-0.035	-0.031	7.638	0.198	0.198	0.000	0.000	0.000	0.000
8	A	23	ALA	0	-0.017	-0.002	8.319	0.099	0.099	0.000	0.000	0.000	0.000
9	A	24	GLU	-1	-0.946	-0.988	10.007	-0.520	-0.520	0.000	0.000	0.000	0.000
10	A	25	ILE	0	-0.063	-0.028	11.980	0.075	0.075	0.000	0.000	0.000	0.000
11	A	26	TYR	0	-0.036	-0.007	12.990	0.041	0.041	0.000	0.000	0.000	0.000
12	A	27	TYR	0	0.014	0.018	12.198	0.001	0.001	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.944	-0.956	16.554	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.892	-0.948	17.671	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	30	ASP	-1	-0.896	-0.964	15.814	-0.171	-0.171	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.917	-0.982	19.226	-0.149	-0.149	0.000	0.000	0.000	0.000
17	A	32	SER	0	-0.023	-0.020	21.898	0.013	0.013	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.769	-0.822	22.287	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.862	0.937	19.792	0.166	0.166	0.000	0.000	0.000	0.000
20	A	35	PHE	0	0.001	-0.006	24.981	0.006	0.006	0.000	0.000	0.000	0.000
21	A	36	TYR	0	0.010	-0.011	26.815	0.006	0.006	0.000	0.000	0.000	0.000
22	A	37	PHE	0	-0.038	-0.018	26.850	0.004	0.004	0.000	0.000	0.000	0.000
23	A	38	HIS	0	-0.086	-0.064	28.769	0.000	0.000	0.000	0.000	0.000	0.000
24	A	39	VAL	0	-0.054	-0.015	30.645	0.003	0.003	0.000	0.000	0.000	0.000
25	A	40	TRP	0	0.002	-0.012	31.934	0.003	0.003	0.000	0.000	0.000	0.000
26	A	41	GLY	0	0.034	0.031	31.248	0.004	0.004	0.000	0.000	0.000	0.000
27	A	42	GLY	0	-0.016	-0.027	30.018	0.000	0.000	0.000	0.000	0.000	0.000
28	A	43	GLU	-1	-0.987	-0.992	31.063	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	44	ASP	-1	-0.779	-0.892	28.503	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	45	ILE	0	-0.011	0.007	31.096	0.003	0.003	0.000	0.000	0.000	0.000
31	A	46	HIS	0	0.025	0.012	29.918	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	47	VAL	0	-0.049	-0.033	32.516	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	48	GLY	0	0.054	0.046	34.839	0.001	0.001	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.056	-0.020	38.344	0.002	0.002	0.000	0.000	0.000	0.000
35	A	50	TYR	0	0.006	-0.046	37.260	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	51	LYS	1	0.910	0.966	43.741	0.009	0.009	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.864	-0.946	47.424	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	53	PRO	0	-0.047	-0.019	49.423	0.000	0.000	0.000	0.000	0.000	0.000
39	A	54	VAL	0	0.067	0.023	43.111	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	55	ASP	-1	-0.923	-0.960	44.624	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	56	GLN	0	-0.079	-0.060	45.445	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	57	ASP	-1	-0.762	-0.826	44.253	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.903	-0.954	41.836	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	59	ILE	0	-0.019	-0.020	35.494	0.002	0.002	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.862	0.933	35.080	0.027	0.027	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.894	-0.949	39.033	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.014	0.006	39.964	0.002	0.002	0.000	0.000	0.000	0.000
48	A	63	SER	0	0.037	0.009	35.760	0.002	0.002	0.000	0.000	0.000	0.000
49	A	64	LEU	0	0.020	0.022	37.963	0.002	0.002	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.738	0.837	40.274	0.011	0.011	0.000	0.000	0.000	0.000
51	A	66	THR	0	-0.039	-0.038	36.573	0.003	0.003	0.000	0.000	0.000	0.000
52	A	67	ASP	-1	-0.822	-0.897	36.545	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.894	-0.971	39.050	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	69	TRP	0	-0.086	-0.044	38.721	0.002	0.002	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.004	-0.004	35.877	0.002	0.002	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.025	0.008	40.378	0.002	0.002	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.041	-0.011	41.483	0.001	0.001	0.000	0.000	0.000	0.000
58	A	73	GLU	-1	-0.809	-0.897	42.075	0.012	0.012	0.000	0.000	0.000	0.000
59	A	74	LEU	0	0.019	0.002	38.278	0.002	0.002	0.000	0.000	0.000	0.000
60	A	75	ALA	0	0.035	0.026	42.224	0.001	0.001	0.000	0.000	0.000	0.000
61	A	76	MET	0	-0.038	-0.004	45.279	0.000	0.000	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.104	-0.067	43.135	0.002	0.002	0.000	0.000	0.000	0.000
63	A	78	GLY	0	-0.011	-0.014	45.869	0.001	0.001	0.000	0.000	0.000	0.000
64	A	79	VAL	0	0.022	0.016	40.735	0.000	0.000	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.037	-0.003	40.069	0.000	0.000	0.000	0.000	0.000	0.000
66	A	81	GLN	0	-0.037	-0.018	43.569	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.999	0.990	43.965	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	83	GLN	0	-0.060	-0.044	42.248	0.001	0.001	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.012	0.033	41.336	0.001	0.001	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.932	0.949	33.735	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	86	GLY	0	0.017	-0.001	35.394	0.002	0.002	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.037	-0.016	27.782	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.876	-0.964	29.662	0.005	0.005	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.024	-0.015	25.434	0.000	0.000	0.000	0.000	0.000	0.000
75	A	90	GLY	0	0.025	-0.002	24.261	0.000	0.000	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.009	-0.001	25.314	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.058	0.054	24.880	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	93	TYR	0	-0.156	-0.180	24.298	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	94	GLY	0	0.030	0.014	27.804	0.000	0.000	0.000	0.000	0.000	0.000
80	A	95	GLY	0	-0.021	-0.008	30.234	0.002	0.002	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.058	0.033	32.616	0.001	0.001	0.000	0.000	0.000	0.000
82	A	97	ALA	0	0.056	0.024	32.167	0.002	0.002	0.000	0.000	0.000	0.000
83	A	98	ARG	1	0.826	0.901	31.038	0.022	0.022	0.000	0.000	0.000	0.000
84	A	99	PHE	0	-0.031	-0.003	36.308	0.001	0.001	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.015	-0.005	35.960	0.001	0.001	0.000	0.000	0.000	0.000
86	A	101	VAL	0	-0.015	0.006	36.788	0.001	0.001	0.000	0.000	0.000	0.000
87	A	102	ARG	1	0.919	0.950	38.771	0.014	0.014	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.871	0.967	42.004	0.002	0.002	0.000	0.000	0.000	0.000
89	A	104	PHE	0	0.002	-0.017	41.876	0.001	0.001	0.000	0.000	0.000	0.000
90	A	105	GLY	0	-0.046	-0.015	42.970	0.001	0.001	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.014	0.011	38.647	0.001	0.001	0.000	0.000	0.000	0.000
92	A	107	SER	0	-0.021	-0.017	36.906	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	108	ILE	0	-0.022	-0.013	31.974	0.002	0.002	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.797	-0.849	29.527	0.018	0.018	0.000	0.000	0.000	0.000
95	A	110	CYS	0	-0.031	-0.002	27.320	0.000	0.000	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.029	0.002	22.469	0.002	0.002	0.000	0.000	0.000	0.000
97	A	112	ASN	0	0.009	-0.012	22.263	0.002	0.002	0.000	0.000	0.000	0.000
98	A	113	ILE	0	0.062	0.028	15.525	0.004	0.004	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.066	0.039	16.818	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	115	PRO	0	0.000	-0.012	15.445	0.004	0.004	0.000	0.000	0.000	0.000
101	A	116	VAL	0	0.003	-0.002	18.080	0.003	0.003	0.000	0.000	0.000	0.000
102	A	117	GLN	0	0.077	0.047	20.500	0.011	0.011	0.000	0.000	0.000	0.000
103	A	118	ASN	0	0.009	-0.008	20.644	0.004	0.004	0.000	0.000	0.000	0.000
104	A	119	LYS	1	0.955	0.979	20.289	0.036	0.036	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.966	0.997	23.866	0.079	0.079	0.000	0.000	0.000	0.000
106	A	121	ASN	0	0.028	0.017	26.328	0.003	0.003	0.000	0.000	0.000	0.000
107	A	122	GLU	-1	-0.929	-0.974	25.750	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.955	-0.969	27.397	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	124	TYR	0	-0.006	-0.008	29.254	0.000	0.000	0.000	0.000	0.000	0.000
110	A	125	ASN	0	0.023	0.007	30.811	0.001	0.001	0.000	0.000	0.000	0.000
111	A	126	ASN	0	-0.004	-0.001	31.522	0.005	0.005	0.000	0.000	0.000	0.000
112	A	127	GLN	0	-0.049	-0.021	33.785	0.002	0.002	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.090	-0.036	36.395	0.001	0.001	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.010	0.014	37.958	0.001	0.001	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.045	-0.043	36.622	0.002	0.002	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.015	0.002	34.164	0.002	0.002	0.000	0.000	0.000	0.000
117	A	132	ASP	-1	-0.916	-0.940	34.950	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	133	ASN	0	-0.107	-0.056	37.214	0.001	0.001	0.000	0.000	0.000	0.000
119	A	134	ILE	0	-0.031	-0.013	31.284	0.002	0.002	0.000	0.000	0.000	0.000
120	A	135	THR	0	-0.030	-0.025	29.856	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	136	VAL	0	-0.001	0.004	24.631	0.001	0.001	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.918	0.966	24.139	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	138	TYR	0	0.000	-0.004	14.009	0.007	0.007	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.011	-0.008	18.587	0.011	0.011	0.000	0.000	0.000	0.000
125	A	140	SER	0	0.021	0.016	17.245	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	141	PHE	0	0.054	0.005	19.343	0.002	0.002	0.000	0.000	0.000	0.000
127	A	142	LEU	0	-0.047	-0.026	17.413	0.002	0.002	0.000	0.000	0.000	0.000
128	A	143	GLU	-1	-0.979	-0.994	18.524	0.151	0.151	0.000	0.000	0.000	0.000
129	A	144	ILE	0	0.004	0.013	21.402	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	145	PRO	0	-0.014	0.018	22.421	0.003	0.003	0.000	0.000	0.000	0.000
131	A	146	CYS	0	-0.089	-0.071	24.287	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.875	-0.931	28.071	0.049	0.049	0.000	0.000	0.000	0.000
133	A	148	ASP	-1	-0.851	-0.930	30.817	0.060	0.060	0.000	0.000	0.000	0.000
134	A	149	ASN	0	-0.124	-0.067	32.681	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	150	SER	0	0.040	0.023	32.687	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	151	TYR	0	-0.107	-0.083	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.852	-0.915	35.663	0.022	0.022	0.000	0.000	0.000	0.000
138	A	153	PHE	0	-0.009	-0.011	36.456	0.000	0.000	0.000	0.000	0.000	0.000
139	A	154	ILE	0	0.034	0.018	30.697	0.001	0.001	0.000	0.000	0.000	0.000
140	A	155	TRP	0	-0.037	-0.009	32.113	0.001	0.001	0.000	0.000	0.000	0.000
141	A	156	SER	0	-0.019	-0.020	28.161	0.002	0.002	0.000	0.000	0.000	0.000
142	A	157	GLN	0	0.023	-0.002	30.258	0.001	0.001	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.775	-0.885	29.062	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.045	0.033	24.957	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	160	PHE	0	-0.045	-0.035	24.123	0.005	0.005	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.027	-0.005	24.567	0.007	0.007	0.000	0.000	0.000	0.000
147	A	162	HIS	0	0.050	0.007	20.160	0.009	0.009	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.032	0.003	19.752	0.006	0.006	0.000	0.000	0.000	0.000
149	A	164	PRO	0	-0.010	0.001	16.964	0.002	0.002	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.878	-0.966	20.032	0.122	0.122	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.931	0.954	21.872	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.024	0.017	25.202	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	168	LYS	1	0.969	1.007	21.650	-0.113	-0.113	0.000	0.000	0.000	0.000
154	A	169	VAL	0	0.003	0.009	23.271	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	170	PHE	0	0.009	-0.008	25.314	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	171	GLN	0	0.023	-0.003	26.640	0.001	0.001	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.818	-0.876	23.953	0.078	0.078	0.000	0.000	0.000	0.000
158	A	173	CYS	0	-0.012	-0.011	27.412	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	174	ALA	0	-0.003	-0.002	30.011	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	175	ARG	1	0.738	0.860	26.047	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	176	VAL	0	0.019	0.009	28.527	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	177	LEU	0	-0.011	0.026	31.709	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	178	LYS	1	0.912	0.956	34.916	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	179	PRO	0	0.015	0.002	38.180	0.000	0.000	0.000	0.000	0.000	0.000
165	A	180	ARG	1	0.862	0.927	40.726	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.106	0.073	38.636	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	182	VAL	0	-0.046	-0.032	39.037	0.002	0.002	0.000	0.000	0.000	0.000
168	A	183	MET	0	-0.006	0.008	31.708	0.000	0.000	0.000	0.000	0.000	0.000
169	A	184	ALA	0	-0.001	-0.007	35.659	0.000	0.000	0.000	0.000	0.000	0.000
170	A	185	ILE	0	0.004	0.002	31.359	0.000	0.000	0.000	0.000	0.000	0.000
171	A	186	THR	0	-0.010	-0.031	32.540	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.742	-0.863	28.409	0.025	0.025	0.000	0.000	0.000	0.000
173	A	188	PRO	0	-0.013	0.019	29.075	0.001	0.001	0.000	0.000	0.000	0.000
174	A	189	MET	0	-0.087	-0.010	29.994	0.005	0.005	0.000	0.000	0.000	0.000
175	A	190	LYS	1	0.879	0.937	30.442	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	191	GLU	-1	-0.914	-0.969	33.209	0.020	0.020	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.847	-0.931	36.050	0.035	0.035	0.000	0.000	0.000	0.000
178	A	193	GLY	0	-0.040	-0.027	36.861	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	194	ILE	0	-0.027	0.015	33.645	0.000	0.000	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.861	-0.938	32.518	0.058	0.058	0.000	0.000	0.000	0.000
181	A	196	LYS	1	1.039	1.007	26.738	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	197	SER	0	-0.053	-0.025	30.088	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.047	-0.043	31.513	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	199	ILE	0	-0.037	-0.016	29.658	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	200	GLN	0	0.024	0.009	25.095	0.000	0.000	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.000	0.006	26.976	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	202	ILE	0	0.038	0.020	27.130	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	203	LEU	0	-0.032	0.001	24.683	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	204	ASP	-1	-0.845	-0.910	22.877	0.045	0.045	0.000	0.000	0.000	0.000
190	A	205	ARG	1	0.819	0.932	22.298	0.025	0.025	0.000	0.000	0.000	0.000
191	A	206	ILE	0	-0.023	-0.032	22.533	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.908	0.981	17.689	0.042	0.042	0.000	0.000	0.000	0.000
193	A	208	LEU	0	0.008	0.003	19.054	0.009	0.009	0.000	0.000	0.000	0.000
194	A	209	HIS	0	-0.010	-0.012	18.064	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	210	ASP	-1	-0.845	-0.919	22.498	0.055	0.055	0.000	0.000	0.000	0.000
196	A	211	MET	0	-0.036	-0.015	24.903	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	212	GLY	0	0.005	0.006	27.545	0.005	0.005	0.000	0.000	0.000	0.000
198	A	213	SER	0	0.043	0.014	29.370	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	214	LEU	0	0.071	0.016	33.200	0.002	0.002	0.000	0.000	0.000	0.000
200	A	215	GLY	0	-0.025	-0.013	36.073	0.001	0.001	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.040	-0.019	28.726	0.002	0.002	0.000	0.000	0.000	0.000
202	A	217	TYR	0	0.006	-0.036	28.266	0.006	0.006	0.000	0.000	0.000	0.000
203	A	218	ARG	1	0.967	0.998	32.957	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	219	SER	0	-0.052	-0.023	34.450	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	LEU	0	0.017	0.004	28.567	0.002	0.002	0.000	0.000	0.000	0.000
206	A	221	ALA	0	0.045	0.025	32.514	0.002	0.002	0.000	0.000	0.000	0.000
207	A	222	LYS	1	0.918	0.961	34.212	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.971	-0.988	32.034	0.071	0.071	0.000	0.000	0.000	0.000
209	A	224	CYS	0	-0.069	-0.013	31.451	0.003	0.003	0.000	0.000	0.000	0.000
210	A	225	GLY	0	-0.003	0.005	34.063	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	226	LEU	0	-0.051	-0.028	33.253	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	227	VAL	0	-0.028	-0.003	37.525	0.001	0.001	0.000	0.000	0.000	0.000
213	A	228	THR	0	0.020	-0.004	38.738	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	229	LEU	0	-0.094	-0.049	40.565	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.830	0.907	41.868	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	231	THR	0	-0.050	-0.023	39.362	0.001	0.001	0.000	0.000	0.000	0.000
217	A	232	PHE	0	0.004	0.012	39.959	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	233	SER	0	0.054	0.031	39.251	0.001	0.001	0.000	0.000	0.000	0.000
219	A	234	ARG	1	0.908	0.972	39.253	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	235	PRO	0	0.090	0.040	38.924	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	236	ASP	-1	-0.896	-0.950	39.991	0.001	0.001	0.000	0.000	0.000	0.000
222	A	237	SER	0	0.002	-0.016	38.835	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	238	LEU	0	-0.037	0.004	33.223	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	239	VAL	0	-0.014	-0.006	36.468	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	240	HIS	0	0.026	0.016	38.699	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	241	HIS	0	0.081	0.092	32.729	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	242	TYR	0	0.032	0.008	30.490	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.051	-0.035	34.883	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.817	0.915	37.825	0.016	0.016	0.000	0.000	0.000	0.000
230	A	245	VAL	0	0.040	0.025	31.294	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.915	0.967	33.727	0.020	0.020	0.000	0.000	0.000	0.000
232	A	247	ALA	0	-0.043	-0.025	34.713	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	248	GLU	-1	-0.804	-0.891	35.002	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.021	-0.014	29.680	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.076	-0.051	33.319	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.929	0.971	35.923	0.032	0.032	0.000	0.000	0.000	0.000
237	A	252	ARG	1	0.809	0.878	33.680	0.044	0.044	0.000	0.000	0.000	0.000
238	A	253	SER	0	-0.028	-0.002	32.753	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	254	SER	0	0.008	-0.024	32.491	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	255	GLU	-1	-0.840	-0.872	33.562	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	256	ILE	0	0.034	0.023	29.291	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.022	-0.003	28.500	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	258	SER	0	-0.064	-0.032	27.795	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	259	PHE	0	-0.013	-0.011	24.525	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	260	CYS	0	0.023	0.038	23.796	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	261	SER	0	0.070	0.040	23.070	0.014	0.014	0.000	0.000	0.000	0.000
247	A	262	PRO	0	0.058	0.008	25.669	0.007	0.007	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.943	-0.972	23.322	-0.113	-0.113	0.000	0.000	0.000	0.000
249	A	264	PHE	0	0.025	0.025	22.196	0.010	0.010	0.000	0.000	0.000	0.000
250	A	265	GLN	0	-0.014	-0.002	24.322	0.018	0.018	0.000	0.000	0.000	0.000
251	A	266	ALA	0	-0.055	-0.023	27.939	0.009	0.009	0.000	0.000	0.000	0.000
252	A	267	ASN	0	0.048	0.023	22.477	0.021	0.021	0.000	0.000	0.000	0.000
253	A	268	MET	0	0.021	0.033	25.878	0.007	0.007	0.000	0.000	0.000	0.000
254	A	269	LYS	1	0.953	0.972	26.937	0.054	0.054	0.000	0.000	0.000	0.000
255	A	270	ARG	1	0.877	0.919	26.329	0.053	0.053	0.000	0.000	0.000	0.000
256	A	271	GLY	0	0.052	0.023	27.454	0.006	0.006	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.042	-0.019	28.371	0.006	0.006	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.910	-0.973	31.250	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	274	HIS	0	0.035	0.019	29.284	0.003	0.003	0.000	0.000	0.000	0.000
260	A	275	TRP	0	0.045	0.018	27.504	0.007	0.007	0.000	0.000	0.000	0.000
261	A	276	ILE	0	-0.057	-0.015	32.831	0.003	0.003	0.000	0.000	0.000	0.000
262	A	277	GLU	-1	-0.955	-0.990	35.441	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	278	GLY	0	0.012	-0.007	34.859	0.002	0.002	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.019	0.009	35.881	0.002	0.002	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.918	0.952	37.972	0.006	0.006	0.000	0.000	0.000	0.000
266	A	281	ALA	0	-0.086	-0.027	38.522	0.001	0.001	0.000	0.000	0.000	0.000
267	A	282	GLY	0	0.013	0.014	40.387	0.002	0.002	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.910	0.954	35.474	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.028	0.001	31.942	0.003	0.003	0.000	0.000	0.000	0.000
270	A	285	THR	0	0.008	-0.016	34.710	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	286	TRP	0	-0.029	-0.026	33.385	0.000	0.000	0.000	0.000	0.000	0.000
272	A	287	GLY	0	0.011	0.002	34.540	0.000	0.000	0.000	0.000	0.000	0.000
273	A	288	GLY	0	0.038	0.015	35.272	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	289	MET	0	-0.084	-0.045	35.431	0.002	0.002	0.000	0.000	0.000	0.000
275	A	290	LEU	0	0.043	0.029	37.102	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	291	PHE	0	0.011	-0.008	34.158	0.001	0.001	0.000	0.000	0.000	0.000
277	A	292	ARG	1	0.832	0.911	38.660	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.866	0.956	35.125	-0.042	-0.042	0.000	0.000	0.000	0.000
279	A	294	SER	0	-0.040	-0.041	39.133	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.895	-0.936	41.795	0.036	0.036	0.000	0.000	0.000	0.000
281	A	296	LYS	1	0.902	0.946	43.652	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	297	ILE	0	0.035	0.027	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:16:SER)