FMO DATABASE

FMODB ID: Q1G3Y

Calculation Name: 1SR8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SR8

Chain ID: A

ChEMBL ID:

UniProt ID: O29535

Base Structure: X-ray

Registration Date: 2023-06-20

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3798961.854319
FMO2-HF: Nuclear repulsion	3691351.689758
FMO2-HF: Total energy	-107610.164561
FMO2-MP2: Total energy	-107931.073354

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:1:MET)

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

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.
-8.923	-11.834	18.871	-5.04	-10.918	0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.018

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	3	ILE	0	0.015	-0.006	2.018	3.056	-0.248	11.114	-2.948	-4.862	-0.001
4	A	4	ASP	-1	-0.784	-0.870	5.180	-0.684	-0.604	-0.001	-0.008	-0.072	0.000
5	A	5	PRO	0	-0.014	-0.007	8.985	0.153	0.153	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.005	0.004	10.627	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.824	-0.936	12.507	0.511	0.511	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.058	-0.040	8.664	0.118	0.118	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.013	0.041	7.445	0.498	0.498	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.994	0.990	2.570	-11.641	-11.717	7.761	-2.063	-5.621	0.009
11	A	11	TYR	0	-0.012	0.001	4.599	-0.713	-0.578	-0.001	-0.015	-0.118	0.000
12	A	12	PRO	0	0.023	0.015	4.914	0.385	0.539	-0.001	-0.004	-0.149	0.000
13	A	13	GLU	-1	-0.899	-0.962	5.151	0.722	0.722	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.970	0.995	6.440	-1.320	-1.320	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.028	-0.031	9.272	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.017	0.000	4.929	-0.194	-0.194	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.893	0.970	9.108	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.786	-0.929	11.499	-0.362	-0.362	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.885	0.945	9.873	0.555	0.555	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.840	-0.919	12.354	-0.707	-0.707	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.042	0.006	9.848	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.943	-0.973	7.647	-3.000	-3.000	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.976	0.997	9.507	0.729	0.729	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.918	0.970	13.074	0.453	0.453	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.034	0.051	8.466	0.101	0.101	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.954	0.972	8.883	1.730	1.730	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.042	-0.044	11.601	0.128	0.128	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.006	0.000	13.891	0.082	0.082	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.006	-0.012	15.232	0.100	0.100	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.042	-0.012	14.727	0.066	0.066	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.012	0.014	13.021	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.008	8.842	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.043	-0.040	12.311	0.154	0.154	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.889	-0.957	13.709	0.478	0.478	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.875	-0.925	14.896	0.167	0.167	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.074	0.051	16.001	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.061	-0.039	12.556	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.013	0.026	16.480	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.954	0.963	17.504	0.076	0.076	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.831	0.913	13.587	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.028	0.000	20.178	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.007	0.012	22.448	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.051	-0.022	24.311	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.062	0.031	26.699	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.016	0.004	28.576	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.056	0.005	24.025	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.007	0.008	27.094	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.024	-0.009	29.916	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.015	-0.017	28.355	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.021	0.017	28.769	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.034	0.013	30.428	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.001	-0.013	33.477	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.006	-0.008	29.858	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.022	0.010	33.088	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.004	0.009	34.635	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.005	-0.001	35.765	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.013	0.007	34.276	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.042	-0.029	36.398	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.043	-0.015	38.901	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.828	0.934	37.038	0.147	0.147	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.879	-0.944	36.206	-0.163	-0.163	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.957	0.997	35.983	0.141	0.141	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.003	0.002	33.352	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.894	-0.949	33.273	-0.138	-0.138	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.914	0.959	27.281	0.215	0.215	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.010	0.032	28.735	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.926	0.964	22.082	0.323	0.323	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.035	-0.009	24.658	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.050	0.038	22.385	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.034	-0.052	19.656	0.040	0.040	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.016	-0.016	21.112	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.086	-0.051	16.384	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.017	0.022	16.283	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.032	-0.002	14.493	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.874	-0.934	17.176	-0.312	-0.312	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.046	-0.027	19.393	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.968	-0.983	21.664	-0.283	-0.283	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.048	-0.031	24.326	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.891	-0.949	27.258	-0.162	-0.162	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.104	-0.066	30.271	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.886	-0.939	33.533	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.033	-0.030	36.698	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.911	-0.972	38.585	-0.086	-0.086	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.905	0.955	41.777	0.083	0.083	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.040	0.023	41.665	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.004	0.022	41.753	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.020	0.005	36.490	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.928	0.982	37.807	0.066	0.066	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.017	0.001	31.190	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.902	0.958	33.263	0.064	0.064	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.810	0.908	28.214	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.013	0.021	23.521	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.007	-0.049	26.229	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.017	-0.002	23.261	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.836	-0.920	21.983	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.059	-0.018	24.038	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.981	-0.998	25.441	0.112	0.112	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.037	-0.030	27.974	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.764	-0.849	28.595	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.014	-0.004	30.652	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.030	-0.004	32.169	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.051	0.016	30.167	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.007	-0.005	31.846	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.016	0.005	33.812	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.000	-0.010	34.705	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.043	-0.037	33.613	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.795	-0.921	36.562	-0.058	-0.058	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.064	-0.020	36.982	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.909	-0.950	39.064	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.002	0.018	40.536	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.085	-0.048	42.664	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.859	-0.940	45.165	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.060	-0.015	46.287	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.080	0.031	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.014	-0.014	40.105	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.047	-0.008	35.575	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.024	-0.010	38.918	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.010	0.005	35.439	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.032	0.011	40.825	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.965	0.969	43.134	0.044	0.044	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.079	0.043	41.869	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.046	-0.010	38.229	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.000	0.009	39.919	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.008	-0.017	41.112	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.895	0.944	38.522	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.023	-0.009	43.035	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.036	0.023	45.309	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.910	-0.942	41.390	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.850	0.927	39.601	0.030	0.030	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.012	0.011	37.561	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.004	0.000	33.269	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.046	-0.022	30.020	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ARG	1	1.059	1.009	26.551	0.026	0.026	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.033	-0.024	25.404	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.050	0.038	27.605	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.981	0.995	29.288	0.044	0.044	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.010	-0.016	28.054	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.008	0.006	24.867	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.011	-0.002	27.680	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.015	-0.015	30.892	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.923	-0.947	25.043	-0.194	-0.194	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.026	-0.026	26.434	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.039	0.030	29.700	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.013	0.005	31.749	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.954	0.971	24.749	0.259	0.259	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.037	0.016	31.169	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.010	-0.018	33.334	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.918	0.966	32.196	0.154	0.154	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.961	-0.964	30.343	-0.213	-0.213	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.034	32.780	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.045	-0.012	37.179	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.026	-0.001	38.887	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.003	-0.018	40.323	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.070	0.060	42.750	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.021	-0.027	40.813	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.031	0.007	37.090	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.940	0.969	40.353	0.055	0.055	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.009	-0.010	34.826	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.072	-0.054	38.951	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.012	0.007	37.402	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.030	-0.003	39.966	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.832	-0.898	41.096	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.054	-0.041	40.130	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.921	-0.978	41.059	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.778	-0.861	44.170	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.008	-0.007	37.646	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.025	-0.024	40.113	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.884	0.923	41.145	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.904	0.972	38.831	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.017	-0.003	36.599	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.095	-0.046	38.225	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.049	-0.009	37.778	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.813	-0.910	39.638	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.844	0.954	41.839	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.051	-0.024	38.042	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.030	-0.005	41.324	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.092	-0.030	37.737	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	LYS	1	1.017	0.997	42.120	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.066	0.035	44.801	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.001	0.006	41.954	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.010	-0.004	35.290	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.006	-0.003	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.009	0.023	31.745	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.042	-0.049	28.618	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.082	0.016	25.869	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.100	-0.055	22.948	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.068	0.028	18.537	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.098	0.063	20.477	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.005	0.006	18.225	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.082	-0.032	21.379	0.028	0.028	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.748	-0.866	17.494	0.205	0.205	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.017	0.012	19.050	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.057	-0.039	19.882	0.030	0.030	0.000	0.000	0.000	0.000
194	A	194	CYS	0	0.091	0.064	22.638	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	195	LYS	1	1.013	0.991	23.044	-0.114	-0.114	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.993	0.997	18.177	-0.202	-0.202	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.016	0.025	16.941	0.049	0.049	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.043	-0.020	18.092	0.062	0.062	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.906	-0.955	19.282	0.334	0.334	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.059	-0.056	13.887	0.062	0.062	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.780	0.861	14.181	-0.285	-0.285	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.006	0.017	14.653	0.127	0.127	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.874	0.919	14.225	-0.388	-0.388	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.038	-0.006	9.184	0.164	0.164	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.011	0.007	10.667	0.389	0.389	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.011	0.001	12.949	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.140	-0.079	6.927	0.580	0.580	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.004	-0.001	5.595	0.276	0.376	-0.001	-0.002	-0.096	0.000
209	A	209	HIS	0	0.083	0.043	10.950	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.991	1.002	13.079	-0.668	-0.668	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.017	-0.004	13.105	0.124	0.124	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.010	-0.006	15.203	-0.098	-0.098	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.008	0.005	17.265	0.028	0.028	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.027	-0.054	18.575	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.066	0.029	21.110	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.014	-0.014	22.537	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.922	0.969	15.469	-0.072	-0.072	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.948	0.969	20.898	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.018	0.026	22.519	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.020	0.013	12.838	-0.102	-0.102	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.028	-0.022	17.758	0.017	0.017	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.022	-0.007	19.416	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.060	0.017	17.861	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.945	0.991	11.166	-0.239	-0.239	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.913	0.960	16.063	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.879	0.929	18.832	-0.130	-0.130	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.001	0.013	18.058	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.021	0.013	14.359	0.054	0.054	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.894	-0.937	12.701	0.423	0.423	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.028	-0.019	13.359	0.065	0.065	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.012	-0.001	8.342	-0.050	-0.050	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.074	-0.026	11.399	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.075	0.033	10.587	0.087	0.087	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.098	-0.019	15.473	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.071	0.014	16.617	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.039	-0.008	20.863	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.015	-0.013	24.065	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.889	0.952	23.355	-0.219	-0.219	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.043	0.013	23.532	0.033	0.033	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.753	-0.871	24.214	0.248	0.248	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.858	-0.941	22.613	0.324	0.324	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.016	-0.006	19.969	0.035	0.035	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.016	-0.016	20.684	0.051	0.051	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.869	0.950	22.295	-0.321	-0.321	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.058	-0.003	14.541	-0.083	-0.083	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.008	0.002	18.157	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.004	0.006	17.410	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.963	-0.977	17.359	0.363	0.363	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.884	0.932	17.591	-0.382	-0.382	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.000	0.019	18.890	-0.052	-0.052	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.048	0.042	20.682	0.025	0.025	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.011	0.005	21.164	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.038	-0.001	23.425	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.025	-0.007	25.562	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.052	0.011	29.227	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.030	-0.012	32.522	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.038	0.000	26.779	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.040	0.034	26.999	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.947	0.985	30.351	-0.094	-0.094	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.090	-0.031	31.715	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.046	-0.030	28.927	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.026	0.001	31.051	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.059	0.025	33.217	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.002	-0.012	36.318	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.863	0.915	35.560	-0.092	-0.092	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.799	-0.902	36.578	0.103	0.103	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.899	0.943	36.304	-0.134	-0.134	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.077	-0.028	30.931	0.011	0.011	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.935	-0.973	32.512	0.133	0.133	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.865	-0.929	33.810	0.126	0.126	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.859	0.913	30.151	-0.198	-0.198	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.072	-0.033	29.662	0.013	0.013	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.915	0.944	30.196	-0.131	-0.131	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.880	-0.907	32.508	0.161	0.161	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.866	-0.932	28.047	0.250	0.250	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.031	0.005	28.110	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.033	-0.010	23.496	0.023	0.023	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.974	0.986	24.853	-0.230	-0.230	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.047	0.012	25.161	0.019	0.019	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.087	-0.050	24.282	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.021	-0.001	26.605	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.021	-0.015	24.717	-0.011	-0.011	0.000	0.000	0.000	0.000

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