FMO DATABASE

FMODB ID: MVZ4Z

Calculation Name: 3ESH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ESH

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4216438.69423
FMO2-HF: Nuclear repulsion	4104847.181595
FMO2-HF: Total energy	-111591.512635
FMO2-MP2: Total energy	-111918.570568

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.
-22.033	-12.303	13.337	-7.742	-15.326	-0.047

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 : 0.039 / q_NPA : 0.031

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	0.012	0.009	2.492	-3.182	-0.330	1.823	-1.694	-2.981	-0.005
4	A	4	GLY	0	0.012	-0.003	5.244	0.017	0.070	-0.001	-0.003	-0.049	0.000
5	A	5	ASP	-1	-0.939	-0.962	8.438	0.604	0.604	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.040	-0.017	7.686	0.072	0.072	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.043	-0.018	3.563	-0.096	0.301	0.001	-0.156	-0.242	0.000
8	A	8	ILE	0	-0.029	-0.022	2.635	-0.501	0.958	0.276	-0.442	-1.293	0.000
9	A	9	HIS	0	0.025	0.009	2.150	-13.777	-12.786	7.842	-3.978	-4.856	-0.035
10	A	10	TYR	0	-0.027	-0.026	4.321	0.639	0.759	-0.001	-0.021	-0.098	0.000
11	A	11	LEU	0	0.006	0.005	7.765	0.240	0.240	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.035	-0.014	10.908	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.006	-0.006	14.097	0.096	0.096	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.035	0.023	16.565	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.021	-0.027	17.654	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.019	-0.002	19.958	0.052	0.052	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.780	0.861	22.165	0.269	0.269	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.035	0.032	23.938	0.050	0.050	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.782	-0.890	26.086	-0.237	-0.237	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.057	0.019	25.914	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.025	-0.017	26.966	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.002	-0.008	28.959	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.022	0.014	21.252	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.007	0.000	21.190	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.024	0.024	26.126	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.033	-0.018	29.181	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.014	0.015	26.061	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.017	-0.003	29.416	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.976	0.987	29.513	0.187	0.187	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.038	-0.016	29.427	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.019	0.003	27.651	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.112	0.054	24.657	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.059	-0.043	24.298	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.833	0.923	25.465	0.164	0.164	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.067	-0.037	21.137	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.036	0.010	16.675	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.012	0.020	21.243	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.007	-0.007	23.275	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.029	-0.020	26.217	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.891	-0.953	29.064	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.823	0.917	30.932	0.181	0.181	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.038	-0.028	30.472	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.027	0.023	27.138	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.020	0.005	21.861	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.042	-0.028	19.183	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.015	0.019	18.317	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.047	0.011	14.751	0.041	0.041	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.061	-0.012	15.933	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.002	0.004	11.496	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.017	-0.004	11.705	-0.201	-0.201	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.010	0.009	6.956	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	-0.002	7.345	0.345	0.345	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.004	-0.009	6.769	-0.830	-0.830	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.003	-0.009	7.611	0.400	0.400	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.033	0.006	8.868	0.082	0.082	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.009	-0.009	11.611	0.089	0.089	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.080	-0.039	14.010	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.014	0.015	14.614	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.021	0.019	12.011	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.022	-0.020	11.769	0.083	0.083	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.005	0.007	11.406	-0.214	-0.214	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.020	-0.010	10.735	0.082	0.082	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.729	-0.843	13.855	-0.753	-0.753	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.007	-0.014	15.698	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.024	0.026	17.776	0.031	0.031	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.066	-0.032	18.418	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.031	0.013	20.975	0.040	0.040	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.028	-0.037	21.894	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.027	-0.001	24.836	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.809	0.925	26.033	0.307	0.307	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.036	0.022	25.706	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.018	-0.018	29.115	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.763	-0.871	31.908	-0.167	-0.167	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.890	0.953	33.684	0.164	0.164	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.033	0.024	30.048	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.077	0.053	27.374	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.872	0.920	28.862	0.151	0.151	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.092	-0.066	31.004	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.030	0.018	26.355	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.003	0.005	26.119	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.010	0.011	23.563	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.859	-0.898	22.757	-0.247	-0.247	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.855	-0.909	18.200	-0.366	-0.366	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.852	-0.927	21.745	-0.289	-0.289	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.031	-0.012	18.465	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.022	0.013	16.882	0.091	0.091	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.009	0.002	14.023	0.040	0.040	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.020	0.003	14.934	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.023	-0.006	16.580	0.040	0.040	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.783	-0.891	11.312	-0.556	-0.556	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.012	-0.018	11.578	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.033	0.028	12.913	0.078	0.078	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.079	-0.039	11.379	0.030	0.030	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.043	-0.028	4.647	0.115	0.178	-0.001	-0.002	-0.061	0.000
95	A	95	ASN	0	-0.128	-0.062	10.455	0.020	0.020	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.016	0.004	11.113	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.010	-0.005	14.719	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.027	-0.001	17.121	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.709	0.831	18.698	0.176	0.176	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.810	-0.881	16.479	-0.128	-0.128	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.023	-0.009	13.700	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.791	-0.897	16.545	-0.293	-0.293	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.047	-0.042	16.797	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	0.001	16.247	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.024	-0.012	14.497	0.072	0.072	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.016	0.010	17.146	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.029	-0.026	15.880	0.056	0.056	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.745	0.851	18.667	0.667	0.667	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.019	0.011	21.671	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.033	-0.002	23.681	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.034	0.001	23.256	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.842	-0.925	21.273	-0.510	-0.510	0.000	0.000	0.000	0.000
113	A	113	HIS	1	0.808	0.919	17.488	0.636	0.636	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.074	0.036	19.593	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.043	-0.016	22.379	0.030	0.030	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.009	0.002	20.948	0.042	0.042	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.008	-0.005	20.796	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.047	-0.006	22.930	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.795	-0.895	25.906	-0.231	-0.231	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.069	-0.063	27.332	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.074	-0.048	31.048	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.007	0.012	30.483	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.030	0.028	27.354	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.005	-0.024	25.389	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.028	0.003	19.979	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.022	0.002	16.124	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.780	-0.870	20.882	-0.180	-0.180	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.034	-0.025	21.718	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.013	0.021	19.429	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.016	-0.013	21.143	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.031	-0.011	20.806	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.023	-0.018	20.078	0.031	0.031	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.027	0.004	20.955	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.018	-0.008	23.383	0.034	0.034	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.031	-0.040	25.213	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.839	-0.930	28.989	-0.267	-0.267	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.751	-0.817	24.403	-0.406	-0.406	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.032	0.014	27.234	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.001	-0.008	28.973	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.810	-0.878	30.965	-0.254	-0.254	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.040	-0.018	28.359	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.038	-0.028	30.479	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.054	-0.020	33.487	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.012	0.034	33.008	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.005	-0.015	34.430	0.025	0.025	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.056	-0.053	36.214	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.815	0.910	30.662	0.280	0.280	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.003	-0.014	31.286	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.986	1.001	31.533	0.173	0.173	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.074	-0.048	32.003	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.029	-0.005	27.120	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.014	-0.009	26.628	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.035	-0.051	28.189	0.020	0.020	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.809	-0.904	30.818	-0.217	-0.217	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.771	0.882	30.564	0.232	0.232	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.030	0.016	26.699	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.848	0.944	27.821	0.203	0.203	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.068	0.019	29.861	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.859	-0.907	29.732	-0.193	-0.193	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.006	-0.008	24.523	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.084	-0.056	26.514	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.089	-0.045	28.893	0.012	0.012	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.829	0.915	25.085	0.239	0.239	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.009	0.013	25.582	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.032	-0.013	24.521	0.024	0.024	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.020	-0.004	25.200	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.004	0.000	21.361	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.856	-0.919	26.599	-0.252	-0.252	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.990	0.999	24.674	0.301	0.301	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.005	-0.023	21.542	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.019	0.009	20.783	0.044	0.044	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.778	-0.865	17.126	-0.535	-0.535	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.024	0.001	17.396	0.046	0.046	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.030	0.024	14.985	0.051	0.051	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.031	-0.023	16.419	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.034	0.028	13.195	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.039	-0.005	10.854	-0.183	-0.183	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.833	0.891	13.716	0.644	0.644	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.006	0.019	15.511	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.025	-0.031	17.799	0.093	0.093	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.059	-0.017	19.862	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.028	-0.024	20.875	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.019	0.032	22.972	0.038	0.038	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.014	-0.004	24.075	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	185	HIS	1	0.859	0.913	23.072	0.487	0.487	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.021	-0.022	25.044	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.004	-0.006	26.722	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.072	0.035	26.542	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.039	-0.013	18.903	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.028	0.007	18.540	0.041	0.041	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.054	-0.011	15.501	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.019	-0.007	12.943	0.082	0.082	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.029	-0.010	11.205	-0.171	-0.171	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.047	0.017	7.072	0.081	0.081	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.854	-0.901	8.500	-0.936	-0.936	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.013	0.011	9.235	0.179	0.179	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.034	-0.038	9.451	-0.080	-0.080	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.030	-0.006	10.511	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.875	-0.902	5.379	-0.099	-0.099	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.885	0.920	6.550	0.658	0.658	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.005	0.009	4.948	-0.489	-0.489	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.001	-0.007	7.063	0.417	0.417	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.008	0.009	9.496	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	204	MET	0	0.003	-0.008	11.529	0.175	0.175	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.097	0.046	14.746	0.125	0.125	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.830	-0.928	16.740	-0.669	-0.669	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.051	-0.015	17.813	0.070	0.070	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.073	-0.052	13.868	0.034	0.034	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.001	0.016	15.338	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.023	-0.030	14.895	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.007	-0.027	12.083	0.069	0.069	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.012	0.010	14.802	0.059	0.059	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.075	-0.034	17.968	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.866	0.948	15.614	0.444	0.444	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.004	0.002	17.770	0.017	0.017	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.102	0.034	21.401	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.025	-0.005	22.634	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.014	22.380	0.018	0.018	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.017	-0.006	22.445	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.020	-0.026	23.217	0.027	0.027	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.007	-0.015	25.956	0.013	0.013	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.021	-0.023	25.867	0.023	0.023	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.776	-0.814	24.836	-0.436	-0.436	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.853	-0.914	27.559	-0.283	-0.283	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.035	-0.011	28.909	0.028	0.028	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.054	0.018	27.541	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.019	-0.015	27.662	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.022	-0.014	25.979	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.008	-0.041	23.780	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.041	-0.004	23.206	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.977	0.995	24.049	0.275	0.275	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.819	-0.883	21.526	-0.415	-0.415	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.813	0.914	19.284	0.459	0.459	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.966	-0.977	19.854	-0.299	-0.299	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.791	0.870	20.981	0.439	0.439	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.058	-0.015	16.823	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.021	0.019	15.228	-0.047	-0.047	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.030	0.006	15.651	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.029	0.004	15.424	0.045	0.045	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.012	-0.015	12.026	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.027	0.004	12.033	-0.094	-0.094	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.041	0.036	13.466	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.099	-0.062	13.132	0.039	0.039	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.035	-0.024	9.736	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.012	-0.037	8.157	-0.134	-0.134	0.000	0.000	0.000	0.000
246	A	246	TRP	0	-0.049	-0.026	2.746	-2.762	-0.882	1.661	-0.696	-2.845	-0.007
247	A	247	PHE	0	0.003	-0.007	5.620	0.024	0.024	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.034	0.011	4.466	-0.423	-0.295	-0.001	-0.006	-0.120	0.000
249	A	249	PHE	0	-0.047	-0.013	8.009	0.467	0.467	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.006	-0.019	10.427	-0.108	-0.108	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.015	-0.018	12.629	0.096	0.096	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.749	-0.854	12.266	-0.653	-0.653	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.870	-0.937	12.947	-0.531	-0.531	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.070	-0.023	13.591	0.081	0.081	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.023	-0.019	9.369	0.072	0.072	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.005	0.024	2.165	-0.812	-0.107	1.029	-0.463	-1.272	0.002
257	A	257	ALA	0	-0.022	-0.025	4.093	-0.481	-0.366	-0.001	-0.013	-0.101	0.000
258	A	258	VAL	0	-0.002	0.004	6.204	0.576	0.576	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.814	0.904	5.163	1.324	1.324	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.002	-0.019	8.201	0.171	0.171	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.007	-0.022	11.698	-0.039	-0.039	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.892	-0.955	14.014	-0.203	-0.203	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.912	-0.905	15.928	-0.112	-0.112	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.026	0.018	17.250	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.963	-0.981	17.770	-0.272	-0.272	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.036	-0.032	16.421	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.041	-0.029	10.164	-0.069	-0.069	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.851	-0.910	12.675	-0.049	-0.049	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.025	-0.005	7.422	0.138	0.138	0.000	0.000	0.000	0.000
270	A	270	TYR	0	0.026	0.001	7.826	-0.346	-0.346	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.054	-0.020	2.698	-0.780	0.187	0.710	-0.268	-1.408	-0.002
272	A	272	LEU	0	0.024	0.007	6.505	-0.362	-0.362	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.846	0.915	7.661	0.973	0.973	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.875	-0.938	9.690	-0.177	-0.177	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.003	0.007	10.829	-0.122	-0.122	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.038	-0.023	12.636	0.089	0.089	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.007	0.009	15.747	0.006	0.006	0.000	0.000	0.000	0.000

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