FMO DATABASE

FMODB ID: N9V2Q

Calculation Name: 3PG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PG5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NEG6

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4494695.560263
FMO2-HF: Nuclear repulsion	4376010.072426
FMO2-HF: Total energy	-118685.487837
FMO2-MP2: Total energy	-119033.27772

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.
-23.948	-11.724	18.062	-8.507	-21.777	-0.087

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 : -0.041 / q_NPA : 0.003

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	THR	0	0.013	-0.021	2.448	0.208	2.695	2.143	-1.344	-3.286	-0.005
4	A	4	ILE	0	-0.029	0.008	4.841	-0.376	-0.314	-0.001	-0.016	-0.044	0.000
5	A	5	SER	0	0.027	-0.009	8.431	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.013	0.003	11.086	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.094	0.045	14.821	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.008	-0.031	16.719	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.008	0.029	20.485	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.904	0.965	23.495	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.000	-0.012	22.369	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.016	0.002	22.747	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.113	0.060	22.737	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.007	0.013	23.237	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.889	0.948	18.357	-0.180	-0.180	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.067	0.035	18.077	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.002	-0.002	18.617	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.048	-0.027	18.139	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.026	-0.020	14.085	0.090	0.090	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.054	0.012	14.704	0.091	0.091	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.040	-0.021	16.033	0.034	0.034	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.023	-0.006	13.068	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.015	0.005	11.595	0.093	0.093	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.067	0.027	12.374	0.074	0.074	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.006	-0.007	14.486	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.003	-0.030	8.562	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.019	0.025	11.324	0.064	0.064	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.047	-0.019	12.457	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.097	-0.026	12.154	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.020	-0.007	12.124	0.077	0.077	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.881	0.949	5.952	-2.208	-2.208	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.764	0.858	5.909	0.854	0.854	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.022	-0.012	5.929	0.456	0.456	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.004	0.016	6.071	-0.408	-0.408	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.053	-0.030	7.620	0.320	0.320	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.032	0.009	7.736	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.787	-0.861	10.470	0.171	0.171	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.087	-0.036	12.048	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.801	-0.911	14.670	0.066	0.066	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.012	0.002	17.998	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.075	-0.047	21.069	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.052	-0.004	19.405	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.022	0.007	20.179	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.017	-0.011	16.261	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.032	-0.024	17.388	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.082	-0.017	18.729	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.039	-0.013	19.941	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.065	-0.040	13.954	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.002	0.029	18.006	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.004	0.005	21.153	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.893	-0.970	24.753	0.041	0.041	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.938	-0.965	26.713	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.019	-0.012	19.982	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.006	0.007	23.771	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.985	-0.974	24.735	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.021	-0.008	24.905	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.088	-0.059	20.163	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.007	-0.039	20.693	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.072	0.088	26.662	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.857	-0.954	27.320	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.049	0.037	29.927	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.120	-0.061	31.234	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.128	-0.100	32.800	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.838	-0.885	33.603	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.940	-0.996	34.269	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.025	0.027	31.641	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.070	-0.044	30.629	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.851	-0.933	27.377	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.933	0.979	26.518	0.129	0.129	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.071	-0.039	25.464	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.042	0.024	23.553	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.070	-0.045	21.602	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.023	-0.017	20.090	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.893	0.966	19.025	0.076	0.076	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.018	-0.009	17.472	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.004	-0.012	12.496	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.012	0.002	15.068	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.053	0.035	16.261	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.029	-0.008	11.202	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.004	-0.029	13.656	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.009	0.011	17.079	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.087	0.048	16.987	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.064	-0.038	14.990	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.861	0.930	19.351	0.200	0.200	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.973	-0.981	22.261	-0.236	-0.236	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.003	0.013	23.205	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.913	-0.948	19.247	-0.467	-0.467	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.095	-0.075	18.643	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.037	-0.041	14.676	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.028	0.007	9.688	0.040	0.040	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.054	0.038	14.026	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.015	-0.010	10.525	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.894	-0.947	11.101	-0.674	-0.674	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.026	-0.006	8.970	0.125	0.125	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.017	-0.031	12.959	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.031	0.006	11.033	0.039	0.039	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.047	0.020	13.960	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.967	0.989	12.854	-0.144	-0.144	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.012	-0.009	15.828	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.919	-0.974	17.644	0.160	0.160	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.898	0.971	20.223	-0.283	-0.283	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.051	-0.049	16.034	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.049	0.040	15.767	0.063	0.063	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.086	-0.049	11.326	0.052	0.052	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.884	-0.938	10.669	0.057	0.057	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.037	0.014	11.103	0.153	0.153	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.018	-0.010	9.874	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.011	0.018	13.162	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.123	0.044	16.361	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.105	0.036	17.611	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.033	0.032	20.753	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.001	-0.004	22.703	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.051	-0.036	16.472	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.014	0.016	20.546	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.040	0.005	23.507	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.044	-0.012	17.140	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.968	-0.992	20.046	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.922	-0.956	21.312	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.021	-0.003	19.197	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.007	-0.015	15.938	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.029	-0.028	20.077	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.920	-0.948	23.244	-0.154	-0.154	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.012	-0.002	20.173	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.005	-0.005	17.383	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.010	0.006	21.909	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.001	-0.007	24.916	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.037	-0.012	21.513	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.021	-0.004	23.471	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.091	-0.025	25.822	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.897	0.954	25.704	0.132	0.132	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.039	0.044	25.276	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.047	-0.002	22.295	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.007	-0.010	21.494	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.012	-0.004	20.684	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.044	0.043	17.755	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.883	0.950	16.421	0.503	0.503	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.935	0.967	15.625	0.254	0.254	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.021	-0.012	15.377	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.004	-0.006	11.906	0.034	0.034	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.072	0.020	10.076	-0.198	-0.198	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.014	0.027	8.237	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.057	0.010	6.079	-0.240	-0.240	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.006	0.002	6.523	-0.497	-0.497	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.022	0.028	5.788	-0.183	-0.183	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.000	-0.014	2.351	-0.710	-0.668	1.529	-0.355	-1.216	0.002
146	A	146	HIS	0	-0.028	-0.017	2.569	-3.534	-2.819	1.123	-0.446	-1.392	-0.014
147	A	147	ALA	0	0.018	0.010	5.213	-0.217	-0.142	-0.001	-0.002	-0.071	0.000
148	A	148	MET	0	-0.018	-0.008	3.294	0.010	0.397	0.013	-0.057	-0.343	0.000
149	A	149	GLU	-1	-0.930	-0.963	2.205	-15.786	-11.593	3.809	-3.276	-4.726	-0.028
150	A	150	ARG	1	0.881	0.941	3.350	3.373	3.425	0.036	0.232	-0.320	0.000
151	A	151	ASP	-1	-0.937	-0.954	7.022	-1.164	-1.164	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.913	-0.961	5.108	-1.520	-1.520	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.921	0.974	5.365	1.599	1.599	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.058	-0.046	4.132	0.434	0.887	0.013	-0.103	-0.362	0.000
155	A	155	ASP	-1	-0.813	-0.882	2.367	-4.383	-3.842	4.309	-1.768	-3.082	-0.020
156	A	156	VAL	0	-0.051	-0.043	2.784	0.084	2.101	2.381	-1.153	-3.246	-0.021
157	A	157	ILE	0	0.045	0.032	2.437	-2.577	-2.323	2.681	0.035	-2.970	-0.001
158	A	158	PHE	0	-0.026	-0.021	4.905	-0.461	-0.403	0.000	-0.015	-0.042	0.000
159	A	159	PHE	0	0.028	0.008	5.107	-0.148	-0.148	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.875	-0.928	9.466	0.320	0.320	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.041	0.019	13.205	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.056	0.035	15.355	0.023	0.023	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.086	-0.064	19.118	0.013	0.013	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.002	0.010	21.642	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.053	0.022	20.499	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.001	0.005	21.531	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.009	-0.014	20.154	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.084	0.055	15.072	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.069	0.026	15.802	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.930	0.987	15.159	0.067	0.067	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.050	-0.029	14.441	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.023	0.018	10.446	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.022	-0.010	10.239	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.031	-0.003	10.951	0.014	0.014	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.007	-0.002	7.812	-0.133	-0.133	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.129	-0.036	6.085	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.727	-0.831	5.291	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.010	-0.022	8.576	0.054	0.054	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.021	-0.009	10.559	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.015	0.013	13.140	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.002	-0.014	16.321	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.048	0.000	18.542	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.030	-0.004	21.542	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.034	0.002	25.085	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.024	-0.031	28.473	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.793	-0.892	31.056	0.121	0.121	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.000	-0.004	32.997	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.047	0.008	33.064	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.041	-0.024	28.663	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.022	-0.010	28.949	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	HIS	0	-0.004	-0.008	30.261	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.023	-0.001	27.930	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.010	-0.008	22.962	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.066	0.030	26.427	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.058	-0.049	27.720	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.022	0.001	20.975	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.048	0.019	23.925	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.871	0.940	25.053	-0.091	-0.091	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.014	0.016	18.415	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.002	-0.008	17.003	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.858	-0.928	22.060	0.063	0.063	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.051	-0.012	24.455	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.003	-0.004	15.430	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.021	0.009	18.497	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.040	0.020	20.685	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.022	0.010	23.190	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.036	-0.032	15.189	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.024	0.013	20.604	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.926	-0.954	21.509	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.057	-0.013	19.997	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.013	-0.004	16.153	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.889	-0.943	20.183	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.045	-0.040	23.079	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.047	21.535	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.008	0.014	18.478	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.007	-0.010	22.126	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.938	-0.968	25.754	-0.156	-0.156	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.011	-0.018	18.432	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.872	0.907	21.199	0.310	0.310	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.865	0.965	25.553	0.162	0.162	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.008	-0.008	27.879	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.052	-0.032	24.740	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.027	0.023	25.895	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.907	-0.956	21.869	-0.470	-0.470	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.040	-0.017	20.612	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.779	-0.897	17.798	-0.429	-0.429	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.035	-0.008	16.770	-0.074	-0.074	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.899	0.939	16.156	0.302	0.302	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.035	0.009	15.051	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.931	0.986	10.929	1.019	1.019	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.014	-0.004	10.349	-0.202	-0.202	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.016	-0.006	9.374	-0.195	-0.195	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.882	0.906	3.404	3.288	4.014	0.028	-0.216	-0.539	0.000
234	A	234	LEU	0	-0.008	0.016	8.352	0.207	0.207	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.002	0.003	11.199	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.029	0.036	7.572	0.224	0.224	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.044	-0.052	4.241	0.139	0.301	-0.001	-0.023	-0.138	0.000
238	A	238	ASP	-1	-0.901	-0.948	5.894	0.572	0.572	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.027	-0.005	9.021	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.944	-0.972	11.366	0.191	0.191	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.070	-0.043	12.322	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.043	-0.007	11.585	0.105	0.105	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.954	0.972	11.988	-1.008	-1.008	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.014	-0.033	14.009	0.055	0.055	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.001	-0.017	12.801	0.026	0.026	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.042	0.042	16.713	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.024	-0.020	19.335	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.014	0.002	21.301	0.036	0.036	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.039	-0.004	23.004	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.011	0.007	23.318	0.005	0.005	0.000	0.000	0.000	0.000
251	A	268	GLU	-1	-0.892	-0.953	33.562	0.131	0.131	0.000	0.000	0.000	0.000
252	A	269	ARG	1	0.942	0.977	35.458	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	270	PHE	0	0.024	-0.015	33.322	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	271	ARG	1	0.962	0.990	32.679	-0.185	-0.185	0.000	0.000	0.000	0.000
255	A	272	GLY	0	0.016	0.014	32.266	0.011	0.011	0.000	0.000	0.000	0.000
256	A	273	ARG	1	0.963	0.974	32.416	-0.109	-0.109	0.000	0.000	0.000	0.000
257	A	274	PHE	0	0.023	0.036	27.805	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	275	ALA	0	0.021	0.012	27.807	0.005	0.005	0.000	0.000	0.000	0.000
259	A	276	ALA	0	-0.022	0.008	28.658	0.004	0.004	0.000	0.000	0.000	0.000
260	A	277	GLU	-1	-0.933	-0.978	27.975	0.123	0.123	0.000	0.000	0.000	0.000
261	A	278	ALA	0	-0.005	-0.014	24.275	0.000	0.000	0.000	0.000	0.000	0.000
262	A	279	GLU	-1	-0.876	-0.940	24.045	0.248	0.248	0.000	0.000	0.000	0.000
263	A	280	ARG	1	0.919	0.971	25.415	-0.113	-0.113	0.000	0.000	0.000	0.000
264	A	281	ILE	0	-0.018	0.011	20.499	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	282	SER	0	0.019	-0.015	20.789	0.014	0.014	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.101	-0.053	21.554	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	284	SER	0	-0.043	0.001	22.789	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	285	LEU	0	-0.062	-0.015	16.621	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.055	0.025	15.511	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	287	LYS	1	1.001	0.994	17.956	-0.252	-0.252	0.000	0.000	0.000	0.000
271	A	288	HIS	0	-0.050	-0.020	13.330	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.038	-0.001	16.733	0.106	0.106	0.000	0.000	0.000	0.000
273	A	290	ASN	0	0.003	0.003	18.091	-0.070	-0.070	0.000	0.000	0.000	0.000
274	A	291	SER	0	0.039	0.003	19.826	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	292	THR	0	-0.072	-0.015	20.902	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	293	LEU	0	0.001	0.011	23.058	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	294	LEU	0	-0.001	0.013	18.262	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	295	GLY	0	0.023	0.004	21.516	0.007	0.007	0.000	0.000	0.000	0.000
279	A	296	HIS	0	-0.051	-0.032	24.503	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	297	VAL	0	0.015	-0.001	22.699	0.015	0.015	0.000	0.000	0.000	0.000
281	A	298	PRO	0	0.024	0.026	26.056	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	333	ALA	0	-0.007	-0.002	30.323	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	334	TYR	0	0.049	-0.008	25.577	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	335	ALA	0	0.001	0.000	24.357	0.014	0.014	0.000	0.000	0.000	0.000
285	A	336	GLU	-1	-0.851	-0.917	24.785	0.271	0.271	0.000	0.000	0.000	0.000
286	A	337	LYS	1	0.905	0.953	25.860	-0.265	-0.265	0.000	0.000	0.000	0.000
287	A	338	ILE	0	0.053	0.032	20.356	0.025	0.025	0.000	0.000	0.000	0.000
288	A	339	ASN	0	0.021	0.016	20.700	0.078	0.078	0.000	0.000	0.000	0.000
289	A	340	SER	0	-0.094	-0.054	20.327	0.036	0.036	0.000	0.000	0.000	0.000
290	A	341	VAL	0	-0.003	0.009	18.761	0.028	0.028	0.000	0.000	0.000	0.000
291	A	342	ALA	0	0.041	0.020	16.432	0.065	0.065	0.000	0.000	0.000	0.000
292	A	343	ALA	0	0.036	0.011	15.494	0.119	0.119	0.000	0.000	0.000	0.000
293	A	344	ASN	0	-0.071	-0.039	16.365	0.084	0.084	0.000	0.000	0.000	0.000
294	A	345	VAL	0	-0.029	-0.022	12.830	0.038	0.038	0.000	0.000	0.000	0.000
295	A	346	TYR	0	0.034	0.018	9.779	0.215	0.215	0.000	0.000	0.000	0.000
296	A	347	LYS	1	0.973	0.978	11.780	-0.462	-0.462	0.000	0.000	0.000	0.000
297	A	348	ALA	0	-0.039	-0.005	13.733	0.028	0.028	0.000	0.000	0.000	0.000
298	A	349	LEU	0	-0.010	-0.013	6.962	0.022	0.022	0.000	0.000	0.000	0.000
299	A	350	PHE	0	-0.043	-0.027	5.019	0.676	0.676	0.000	0.000	0.000	0.000
300	A	351	PRO	0	-0.012	0.015	9.897	-0.244	-0.244	0.000	0.000	0.000	0.000
301	A	352	ASN	0	-0.077	-0.044	10.840	-0.139	-0.139	0.000	0.000	0.000	0.000
302	A	353	GLU	-1	-0.922	-0.951	12.058	0.841	0.841	0.000	0.000	0.000	0.000

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