FMO DATABASE

FMODB ID: JL629

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4496260.670661
FMO2-HF: Nuclear repulsion	4377572.873359
FMO2-HF: Total energy	-118687.797301
FMO2-MP2: Total energy	-119035.36053

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.
-27.87	-20.522	27.831	-10.832	-24.345	-0.126

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 : -0.021 / q_NPA : 0.026

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	0.029	-0.009	2.669	0.326	2.507	2.658	-1.235	-3.604	-0.009
4	A	4	ILE	0	-0.022	0.005	5.007	-0.425	-0.375	-0.001	-0.017	-0.032	0.000
5	A	5	SER	0	0.028	-0.017	8.630	-0.192	-0.192	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.007	0.002	11.295	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.071	0.037	15.038	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.008	-0.033	16.907	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.018	0.011	20.675	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.911	0.963	23.670	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.020	22.559	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.006	-0.010	22.965	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.103	0.052	22.977	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.005	0.010	23.493	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.819	0.894	18.090	-0.170	-0.170	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.064	0.029	18.391	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.005	0.009	18.878	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.047	-0.013	17.794	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.014	-0.012	14.270	0.091	0.091	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.052	0.017	14.733	0.084	0.084	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.066	-0.045	16.099	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.026	-0.014	13.001	0.026	0.026	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.016	0.007	11.649	0.086	0.086	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.081	0.035	12.447	0.032	0.032	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.044	-0.030	14.518	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.012	-0.029	8.599	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.029	0.031	11.128	0.040	0.040	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.042	-0.017	12.287	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.098	-0.027	12.070	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.004	0.002	11.997	0.080	0.080	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.886	0.951	6.433	-1.867	-1.867	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.778	0.873	6.161	1.490	1.490	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.026	-0.017	5.830	0.263	0.263	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.010	0.019	6.136	-0.384	-0.384	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.063	-0.068	7.753	0.384	0.384	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.044	0.015	7.941	-0.166	-0.166	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.786	-0.859	10.676	0.120	0.120	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.081	-0.031	12.075	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.799	-0.918	14.842	0.051	0.051	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.007	-0.003	18.187	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.066	-0.035	21.242	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.055	0.002	19.595	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.010	-0.008	20.406	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.019	-0.009	16.520	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.027	-0.027	17.632	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.091	-0.020	18.957	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.041	-0.014	20.355	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.059	-0.030	14.098	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.001	0.033	18.236	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.021	0.007	21.301	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.906	-0.967	24.908	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.944	-0.964	26.882	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.050	0.007	20.241	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.036	-0.015	23.957	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.981	-0.974	24.928	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.035	0.011	24.748	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.064	-0.042	20.653	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.032	-0.059	20.767	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.093	0.081	26.817	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.861	-0.965	27.293	-0.131	-0.131	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.055	0.039	30.088	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.107	-0.051	31.311	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.108	-0.087	32.920	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.852	-0.903	33.675	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.901	-0.969	34.389	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.018	0.001	31.821	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.042	-0.025	30.729	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.814	-0.910	27.191	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.886	0.953	26.820	0.169	0.169	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.061	-0.034	25.610	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.059	0.037	23.676	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.063	-0.028	21.711	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.028	-0.021	20.189	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.781	0.927	19.106	0.125	0.125	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.043	-0.016	17.603	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.001	-0.007	12.562	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.001	-0.009	15.180	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.061	0.041	16.365	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.030	-0.007	11.036	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.000	-0.028	13.758	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.017	0.007	17.084	0.024	0.024	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.097	0.049	17.173	0.029	0.029	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.089	-0.042	14.847	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.866	0.928	19.296	0.245	0.245	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.964	-0.973	22.236	-0.283	-0.283	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.002	0.010	23.172	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.860	-0.920	19.270	-0.548	-0.548	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.100	-0.073	18.647	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.085	-0.062	14.989	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.014	0.009	9.529	0.045	0.045	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.035	0.032	14.121	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.006	-0.006	10.573	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.903	-0.953	11.123	-0.851	-0.851	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.029	-0.005	8.744	0.138	0.138	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.010	-0.028	13.004	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.034	0.003	10.878	0.064	0.064	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.024	0.012	14.011	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.887	0.928	12.137	0.075	0.075	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.024	-0.023	16.007	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.931	-0.969	17.808	0.071	0.071	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.897	0.962	20.044	-0.227	-0.227	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.027	-0.043	16.185	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.023	0.028	15.778	0.058	0.058	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.067	-0.043	11.364	0.037	0.037	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.785	-0.838	10.902	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.030	0.008	11.265	0.123	0.123	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.017	-0.010	10.253	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.006	13.334	0.034	0.034	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.105	0.043	16.521	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.076	0.014	17.787	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.028	0.031	20.909	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.020	0.013	22.818	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.047	-0.034	16.762	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.007	0.008	20.663	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.038	0.013	23.601	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.042	-0.012	17.143	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.935	-0.979	20.049	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.915	-0.947	21.391	-0.105	-0.105	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.025	-0.008	19.353	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	MET	0	0.002	0.005	16.070	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.004	-0.014	20.098	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.963	-0.965	23.270	-0.166	-0.166	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.009	-0.022	20.238	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.012	-0.022	17.162	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.001	-0.001	21.886	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.010	-0.002	24.820	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.037	-0.009	21.444	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.028	0.006	23.394	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.091	-0.030	25.758	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.900	0.962	25.562	0.102	0.102	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.022	0.033	25.400	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.054	0.000	22.150	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.001	-0.002	21.355	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.019	0.001	20.566	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.043	0.040	17.843	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.930	0.963	16.216	0.539	0.539	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.926	0.966	15.505	0.271	0.271	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.023	-0.016	15.322	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.015	0.001	11.825	0.054	0.054	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.070	0.018	10.481	-0.213	-0.213	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.019	0.026	8.415	-0.168	-0.168	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.063	0.015	5.987	-0.288	-0.288	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.006	0.007	6.373	-0.570	-0.570	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.033	0.022	6.140	-0.215	-0.215	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.000	-0.013	2.226	-0.725	-0.837	1.651	-0.362	-1.178	0.001
146	A	146	HIS	0	-0.030	-0.015	2.579	-3.593	-2.995	1.200	-0.405	-1.392	-0.013
147	A	147	ALA	0	0.018	0.009	5.216	-0.243	-0.175	-0.001	-0.002	-0.064	0.000
148	A	148	MET	0	-0.009	-0.002	3.207	0.004	0.398	0.019	-0.062	-0.351	0.000
149	A	149	GLU	-1	-0.871	-0.933	1.945	-19.967	-18.853	10.852	-5.543	-6.423	-0.060
150	A	150	ARG	1	0.876	0.946	3.533	3.523	3.715	0.023	0.074	-0.289	0.000
151	A	151	ASP	-1	-0.920	-0.954	7.181	-1.393	-1.393	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.897	-0.947	5.140	-2.147	-2.147	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.885	0.961	5.475	2.164	2.164	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.071	-0.072	4.174	0.645	1.036	0.005	-0.079	-0.316	0.000
155	A	155	ASP	-1	-0.822	-0.895	2.310	-4.936	-4.467	4.053	-1.525	-2.997	-0.018
156	A	156	VAL	0	-0.056	-0.051	2.629	0.095	1.603	2.894	-1.013	-3.388	-0.025
157	A	157	ILE	0	0.036	0.026	2.462	-2.222	-2.947	4.436	-0.344	-3.367	-0.001
158	A	158	PHE	0	-0.023	-0.015	5.118	-0.349	-0.288	0.000	-0.017	-0.043	0.000
159	A	159	PHE	0	0.036	0.014	5.197	-0.180	-0.180	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.825	-0.877	9.685	0.322	0.322	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.062	0.039	13.267	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.111	0.070	15.550	0.027	0.027	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.067	-0.050	19.311	0.017	0.017	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.020	0.001	21.615	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.042	0.014	20.649	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.021	0.018	21.632	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.018	-0.021	20.237	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.086	0.063	15.164	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.069	0.027	15.892	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.920	0.985	15.259	0.065	0.065	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.054	-0.042	14.376	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.016	0.018	10.641	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.001	0.005	10.324	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.046	-0.011	10.993	0.040	0.040	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.012	0.001	7.840	-0.123	-0.123	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.141	-0.047	6.107	-0.140	-0.140	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.702	-0.830	5.437	0.779	0.779	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.028	-0.025	8.691	0.026	0.026	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.012	-0.003	10.702	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.005	0.013	13.299	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.003	-0.002	16.506	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.040	-0.006	18.692	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.016	-0.030	21.757	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.069	0.015	25.295	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.058	-0.040	28.693	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.801	-0.897	31.264	0.123	0.123	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.002	-0.005	33.196	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.051	0.012	33.350	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.016	-0.007	28.469	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.006	-0.008	29.136	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	HIS	0	-0.008	-0.013	30.428	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.002	0.007	28.136	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.007	-0.005	23.295	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.052	0.026	26.573	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.066	-0.048	28.303	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.025	0.000	21.093	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.041	0.022	24.036	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.885	0.942	25.139	-0.115	-0.115	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.000	0.003	18.366	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.030	0.008	17.049	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.692	-0.819	22.131	0.122	0.122	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.089	-0.019	24.498	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.003	-0.009	15.399	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.022	0.007	18.512	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.017	0.000	20.690	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.034	0.023	23.298	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.041	-0.048	15.065	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.025	0.013	20.606	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.932	-0.955	21.549	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.048	-0.008	19.685	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.017	-0.008	15.747	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.909	-0.949	20.173	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.014	-0.032	23.049	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.056	-0.054	21.541	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.020	0.007	18.526	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.001	-0.006	22.044	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.846	-0.915	25.671	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.002	-0.018	18.122	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.870	0.899	20.712	0.251	0.251	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.779	0.915	25.426	0.139	0.139	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.030	-0.018	27.753	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.052	-0.032	24.145	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.042	0.026	25.859	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.875	-0.945	21.901	-0.461	-0.461	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.015	-0.007	20.731	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.794	-0.883	17.796	-0.333	-0.333	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.042	-0.015	16.796	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.862	0.930	15.997	0.293	0.293	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.043	0.008	15.034	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.929	0.981	11.094	0.882	0.882	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.002	-0.004	10.289	-0.189	-0.189	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.001	9.357	-0.233	-0.233	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.816	0.864	3.257	2.997	3.900	0.044	-0.274	-0.674	-0.001
234	A	234	LEU	0	-0.003	0.022	8.264	0.238	0.238	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.009	-0.003	11.130	0.015	0.015	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.038	0.036	7.598	0.251	0.251	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.047	-0.041	4.292	-0.106	0.064	-0.001	-0.024	-0.145	0.000
238	A	238	ASP	-1	-0.868	-0.950	6.058	1.086	1.086	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.039	-0.010	9.173	-0.125	-0.125	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.844	-0.899	11.530	0.401	0.401	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.039	-0.021	12.518	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.024	0.002	11.798	0.127	0.127	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.885	0.940	11.817	-1.214	-1.214	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.003	-0.025	14.098	0.047	0.047	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.008	-0.007	12.960	0.025	0.025	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.041	0.038	16.707	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.047	-0.029	19.501	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.018	0.000	21.167	0.035	0.035	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.017	0.003	23.093	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.015	0.009	23.626	0.004	0.004	0.000	0.000	0.000	0.000
251	A	268	GLU	-1	-0.852	-0.931	33.666	0.140	0.140	0.000	0.000	0.000	0.000
252	A	269	ARG	1	0.920	0.963	35.659	-0.111	-0.111	0.000	0.000	0.000	0.000
253	A	270	PHE	0	0.010	-0.018	33.511	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	271	ARG	1	0.963	0.990	32.848	-0.201	-0.201	0.000	0.000	0.000	0.000
255	A	272	GLY	0	0.025	0.020	32.432	0.012	0.012	0.000	0.000	0.000	0.000
256	A	273	ARG	1	0.964	0.970	32.561	-0.123	-0.123	0.000	0.000	0.000	0.000
257	A	274	PHE	0	0.011	0.026	27.586	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	275	ALA	0	0.007	0.003	27.959	0.009	0.009	0.000	0.000	0.000	0.000
259	A	276	ALA	0	-0.013	0.011	28.785	0.007	0.007	0.000	0.000	0.000	0.000
260	A	277	GLU	-1	-0.912	-0.970	27.786	0.150	0.150	0.000	0.000	0.000	0.000
261	A	278	ALA	0	0.001	-0.013	24.396	0.002	0.002	0.000	0.000	0.000	0.000
262	A	279	GLU	-1	-0.823	-0.919	24.154	0.315	0.315	0.000	0.000	0.000	0.000
263	A	280	ARG	1	0.795	0.897	25.493	-0.147	-0.147	0.000	0.000	0.000	0.000
264	A	281	ILE	0	-0.033	0.004	20.440	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	282	SER	0	0.022	-0.014	20.865	0.021	0.021	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.135	-0.066	21.660	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	284	SER	0	-0.058	-0.024	22.762	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	285	LEU	0	-0.064	-0.021	16.571	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.034	0.013	15.816	0.011	0.011	0.000	0.000	0.000	0.000
270	A	287	LYS	1	0.853	0.899	17.356	-0.427	-0.427	0.000	0.000	0.000	0.000
271	A	288	HIS	0	-0.052	-0.016	12.924	-0.065	-0.065	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.027	-0.002	16.811	0.118	0.118	0.000	0.000	0.000	0.000
273	A	290	ASN	0	-0.001	0.002	18.039	-0.093	-0.093	0.000	0.000	0.000	0.000
274	A	291	SER	0	0.063	0.026	19.790	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	292	THR	0	-0.064	-0.023	20.752	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	293	LEU	0	-0.030	-0.016	23.037	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	294	LEU	0	0.015	0.018	17.806	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	295	GLY	0	0.004	0.001	21.483	0.003	0.003	0.000	0.000	0.000	0.000
279	A	296	HIS	0	-0.047	-0.027	24.481	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	297	VAL	0	0.026	0.000	22.547	0.014	0.014	0.000	0.000	0.000	0.000
281	A	298	PRO	0	0.020	0.031	26.029	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	333	ALA	0	-0.028	-0.025	30.959	0.001	0.001	0.000	0.000	0.000	0.000
283	A	334	TYR	0	0.051	0.017	26.134	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	335	ALA	0	0.010	0.010	24.410	0.015	0.015	0.000	0.000	0.000	0.000
285	A	336	GLU	-1	-0.819	-0.927	24.759	0.269	0.269	0.000	0.000	0.000	0.000
286	A	337	LYS	1	0.892	0.950	25.814	-0.251	-0.251	0.000	0.000	0.000	0.000
287	A	338	ILE	0	0.063	0.032	20.481	0.030	0.030	0.000	0.000	0.000	0.000
288	A	339	ASN	0	0.013	0.010	20.669	0.064	0.064	0.000	0.000	0.000	0.000
289	A	340	SER	0	-0.075	-0.037	20.270	0.043	0.043	0.000	0.000	0.000	0.000
290	A	341	VAL	0	-0.009	0.003	18.601	0.036	0.036	0.000	0.000	0.000	0.000
291	A	342	ALA	0	0.033	0.023	16.440	0.072	0.072	0.000	0.000	0.000	0.000
292	A	343	ALA	0	0.058	0.021	15.447	0.120	0.120	0.000	0.000	0.000	0.000
293	A	344	ASN	0	-0.058	-0.031	16.261	0.086	0.086	0.000	0.000	0.000	0.000
294	A	345	VAL	0	0.002	-0.004	12.871	0.051	0.051	0.000	0.000	0.000	0.000
295	A	346	TYR	0	0.046	0.018	10.040	0.227	0.227	0.000	0.000	0.000	0.000
296	A	347	LYS	1	0.914	0.953	11.650	-0.476	-0.476	0.000	0.000	0.000	0.000
297	A	348	ALA	0	-0.022	0.000	13.573	0.053	0.053	0.000	0.000	0.000	0.000
298	A	349	LEU	0	-0.006	-0.002	6.935	0.044	0.044	0.000	0.000	0.000	0.000
299	A	350	PHE	0	-0.035	-0.020	4.550	0.478	0.564	-0.001	-0.004	-0.082	0.000
300	A	351	PRO	0	-0.002	0.013	9.708	-0.262	-0.262	0.000	0.000	0.000	0.000
301	A	352	ASN	0	-0.076	-0.030	10.744	-0.116	-0.116	0.000	0.000	0.000	0.000
302	A	353	GLU	-1	-0.941	-0.967	11.811	0.864	0.864	0.000	0.000	0.000	0.000

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