FMO DATABASE

FMODB ID: QVLQY

Calculation Name: 3GOZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GOZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZSW6

Base Structure: X-ray

Registration Date: 2023-09-23

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4388639.408873
FMO2-HF: Nuclear repulsion	4269206.506719
FMO2-HF: Total energy	-119432.902154
FMO2-MP2: Total energy	-119785.765373

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.
-14.994	-6.646	11.308	-7.28	-12.375	-0.042

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 : 0.021

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	TYR	0	0.024	0.007	2.598	-5.097	-1.051	1.638	-2.317	-3.367	-0.004
4	A	4	LYS	1	0.857	0.918	4.024	1.810	1.979	0.003	-0.037	-0.134	0.000
5	A	5	LEU	0	0.024	0.026	7.566	0.049	0.049	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.031	-0.015	9.643	0.076	0.076	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.003	0.005	12.849	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.005	-0.008	15.760	0.054	0.054	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.006	-0.019	19.245	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.008	-0.002	22.417	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.047	-0.037	17.136	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.027	0.007	19.237	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.015	-0.004	16.537	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.005	-0.004	15.697	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.889	-0.921	16.207	-0.306	-0.306	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.827	-0.888	13.192	-0.572	-0.572	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.013	-0.018	11.500	-0.144	-0.144	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.082	-0.038	11.138	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.065	-0.036	10.159	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.049	-0.014	5.962	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.006	0.003	3.962	-0.141	0.237	0.011	-0.068	-0.321	0.000
22	A	22	HIS	0	0.037	0.005	5.867	-0.655	-0.655	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	-0.004	4.157	1.035	1.296	-0.001	-0.040	-0.219	0.000
24	A	24	VAL	0	-0.028	-0.007	2.213	-8.129	-4.764	3.972	-2.926	-4.411	-0.016
25	A	25	THR	0	0.007	0.022	2.074	-3.505	-3.819	5.684	-1.789	-3.581	-0.022
26	A	26	SER	0	-0.040	-0.021	3.732	2.297	2.740	0.001	-0.103	-0.342	0.000
27	A	27	LEU	0	0.054	0.023	5.519	-0.871	-0.871	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.827	-0.890	7.836	-0.840	-0.840	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.045	0.019	9.840	0.040	0.040	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.056	-0.045	12.740	0.198	0.198	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.069	-0.036	14.932	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.025	0.017	13.279	0.071	0.071	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.026	-0.006	17.691	0.038	0.038	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.069	0.015	17.207	0.031	0.031	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.049	-0.017	20.730	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.073	-0.036	23.916	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.016	0.026	18.798	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.011	-0.030	22.998	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.014	-0.041	23.075	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.004	0.002	23.632	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.813	-0.890	21.246	-0.335	-0.335	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.016	0.014	17.083	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.009	-0.002	18.962	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.022	-0.021	20.326	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.007	-0.004	15.905	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.001	-0.009	15.656	-0.084	-0.084	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.012	0.018	16.043	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.112	-0.050	15.916	0.065	0.065	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.015	-0.004	10.716	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.010	-0.002	8.203	0.087	0.087	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.034	0.004	10.155	-0.215	-0.215	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.048	-0.038	5.828	0.386	0.386	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.045	-0.006	6.719	-0.470	-0.470	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.032	0.015	6.687	0.513	0.513	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.062	-0.022	7.538	0.368	0.368	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.064	0.033	8.866	-0.395	-0.395	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.002	0.019	11.544	0.369	0.369	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.063	0.029	13.268	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.046	-0.036	16.078	0.104	0.104	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.016	0.008	17.833	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.013	-0.019	16.797	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.004	21.068	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.046	0.012	20.516	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.020	0.001	24.793	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.064	-0.039	27.846	0.022	0.022	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.822	0.943	24.183	0.358	0.358	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.028	-0.028	28.170	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.029	-0.040	29.423	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.837	-0.897	29.966	-0.223	-0.223	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.812	-0.871	27.226	-0.292	-0.292	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.039	-0.011	24.068	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.012	0.001	25.014	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.017	-0.014	25.649	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.005	0.002	20.436	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	-0.015	20.580	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.001	0.000	20.943	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.046	-0.011	21.164	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.013	15.445	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.010	0.012	13.860	0.047	0.047	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.032	0.007	15.441	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.037	-0.017	10.830	0.202	0.202	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.041	-0.002	11.423	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.066	0.019	11.272	0.168	0.168	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.079	-0.027	11.037	0.108	0.108	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.064	0.026	12.558	-0.162	-0.162	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.037	0.030	14.451	0.195	0.195	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.060	0.021	16.020	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.055	-0.029	18.400	0.058	0.058	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.030	0.009	20.772	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.034	-0.031	20.379	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.032	0.028	24.400	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.037	0.005	24.590	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.030	-0.025	28.118	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.039	-0.020	31.388	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.837	0.954	28.847	0.279	0.279	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.017	-0.044	32.979	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.035	-0.025	34.287	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.862	-0.933	34.638	-0.161	-0.161	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.827	-0.851	32.719	-0.215	-0.215	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.024	0.006	28.602	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.007	0.006	29.795	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.856	0.920	30.528	0.200	0.200	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.033	-0.040	25.921	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.015	-0.026	25.102	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.014	0.016	25.615	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.061	-0.016	25.568	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.064	-0.023	20.108	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.061	0.035	19.446	0.033	0.033	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.003	-0.013	20.604	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.033	-0.029	16.624	0.042	0.042	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.057	-0.009	15.668	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.012	0.007	16.056	0.055	0.055	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.033	-0.014	14.629	0.050	0.050	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.050	0.029	16.233	-0.078	-0.078	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.823	-0.902	17.062	-0.418	-0.418	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.038	0.015	18.968	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.032	0.007	21.291	0.033	0.033	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.062	-0.035	22.275	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.023	-0.002	23.208	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.820	-0.901	27.016	-0.232	-0.232	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.021	0.017	26.041	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.010	0.016	31.094	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.044	33.666	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.883	0.974	33.060	0.197	0.197	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.003	-0.023	35.927	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.035	-0.058	36.801	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.012	-0.007	37.185	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.796	-0.870	35.928	-0.155	-0.155	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.012	-0.014	30.242	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.877	0.937	32.881	0.113	0.113	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.010	0.039	34.390	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.004	0.002	30.741	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.014	-0.022	28.078	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.057	-0.031	29.708	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.048	-0.033	30.545	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.022	0.011	24.192	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.026	0.037	22.813	0.023	0.023	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.008	-0.027	24.915	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.006	-0.014	21.017	0.023	0.023	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.048	-0.009	20.482	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.015	0.016	19.975	0.029	0.029	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.052	-0.015	18.148	0.016	0.016	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.063	0.034	19.822	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.002	-0.013	18.275	0.063	0.063	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.038	0.014	21.553	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.807	0.902	18.075	0.467	0.467	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.047	0.017	24.332	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.054	-0.033	25.778	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.834	-0.913	28.980	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.035	0.004	29.340	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.012	0.010	32.955	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.007	35.108	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.770	0.884	35.585	0.145	0.145	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.057	0.033	38.387	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.058	0.011	40.114	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.917	-0.963	40.454	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.811	-0.881	38.376	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.017	-0.015	34.570	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.000	-0.001	36.016	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.034	0.020	37.555	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.018	-0.010	32.508	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.016	0.008	31.730	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.051	-0.027	33.334	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.052	-0.021	33.059	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.041	-0.013	27.851	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.031	0.027	27.190	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.032	0.010	28.863	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.023	-0.009	25.009	0.024	0.024	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.044	-0.006	23.869	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.026	0.004	22.607	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.030	-0.012	20.135	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.051	0.025	22.757	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.038	-0.037	20.193	0.021	0.021	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.058	0.018	23.475	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.958	1.010	20.999	0.202	0.202	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.010	0.001	25.174	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.034	-0.027	26.927	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.001	-0.004	29.875	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.075	0.033	30.817	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.062	-0.015	33.884	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.033	-0.034	35.836	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.808	0.929	37.722	0.102	0.102	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.044	0.006	40.009	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.033	-0.008	41.297	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.048	0.028	41.845	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.882	-0.946	41.439	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.004	-0.003	35.044	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.032	0.011	37.945	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.959	0.977	39.664	0.061	0.061	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.018	-0.009	32.458	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.025	-0.001	33.264	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.007	0.014	35.609	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.060	-0.032	37.280	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.028	-0.005	30.636	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.052	0.021	31.472	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.003	-0.017	32.045	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.026	-0.024	29.257	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.051	-0.009	26.681	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.032	0.009	26.104	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.041	-0.023	23.055	0.019	0.019	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.026	0.016	25.066	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.795	-0.858	21.643	-0.144	-0.144	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.037	0.009	24.814	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.044	-0.047	23.440	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.013	-0.030	25.207	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.017	-0.020	27.132	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.018	0.004	30.344	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.036	0.011	31.285	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.024	-0.008	33.569	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.064	-0.033	35.260	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.784	0.926	37.797	0.065	0.065	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.004	-0.009	39.784	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.035	-0.028	37.658	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.010	0.009	41.427	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.794	-0.902	41.501	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.007	0.002	35.817	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.002	0.015	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.002	-0.004	40.551	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.008	-0.004	36.134	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.010	-0.030	33.226	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.042	-0.016	36.838	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.044	-0.025	38.818	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.052	-0.019	32.331	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.010	0.006	34.338	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.014	-0.024	34.533	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.022	0.001	31.862	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.046	0.000	28.855	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.035	0.034	27.237	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.022	0.005	23.084	0.018	0.018	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.060	0.027	26.321	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.017	-0.017	21.781	0.034	0.034	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.036	0.008	25.060	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.039	0.006	23.577	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.001	-0.023	22.553	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.015	0.000	26.672	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.042	-0.012	30.047	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.071	0.036	32.043	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.077	0.040	34.117	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.013	0.023	37.137	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.037	0.038	35.689	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.003	-0.007	38.660	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.060	0.013	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.831	-0.905	43.219	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.013	-0.011	41.187	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.003	-0.007	36.911	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.828	0.914	40.374	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.016	-0.008	42.990	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.022	0.006	36.664	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.914	0.962	39.431	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.864	-0.941	39.852	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.086	-0.048	38.217	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.020	0.010	32.474	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.897	0.940	34.695	0.017	0.017	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.041	0.032	34.434	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.031	0.001	29.777	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.014	-0.001	28.358	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.037	22.978	0.021	0.021	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.027	0.021	26.297	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.041	-0.009	18.783	0.011	0.011	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.032	-0.002	24.374	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.780	-0.885	24.570	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.039	-0.003	23.967	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.840	-0.926	25.864	0.020	0.020	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.030	-0.003	27.882	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.038	-0.008	28.220	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.816	0.913	26.470	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.053	-0.023	30.647	0.008	0.008	0.000	0.000	0.000	0.000
268	A	268	MET	0	-0.084	-0.003	33.943	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.022	-0.020	35.895	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.973	0.967	37.656	-0.064	-0.064	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.830	-0.893	38.826	0.035	0.035	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.023	0.005	37.730	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	CYS	0	-0.021	0.001	34.624	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.908	0.958	36.004	-0.040	-0.040	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.005	-0.010	38.405	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.001	-0.009	31.987	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.044	0.016	34.367	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.053	-0.019	35.372	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.016	0.015	35.534	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.021	-0.017	31.621	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.007	-0.003	34.575	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.062	-0.034	35.264	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.058	0.000	28.826	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.005	-0.003	28.202	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.880	0.935	20.011	-0.114	-0.114	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.029	0.024	26.192	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.053	-0.018	19.897	0.028	0.028	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.001	0.003	22.814	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.001	0.009	18.850	0.023	0.023	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.814	-0.909	18.561	0.030	0.030	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.928	0.951	21.056	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.080	-0.044	17.194	-0.045	-0.045	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.003	0.006	17.016	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.921	0.956	13.315	-0.318	-0.318	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.871	-0.944	15.825	0.104	0.104	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.052	-0.032	16.568	0.057	0.057	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.013	0.006	17.305	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.051	0.014	19.281	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.011	-0.012	21.551	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	HIS	0	-0.037	-0.026	16.451	0.020	0.020	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.044	0.026	22.184	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.072	0.045	24.713	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.038	0.015	27.664	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.033	0.028	23.389	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.030	0.011	26.651	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.071	-0.039	27.800	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.035	0.014	28.268	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.037	0.020	24.752	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.820	0.916	29.343	-0.094	-0.094	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.777	-0.874	32.225	0.060	0.060	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.053	-0.030	29.830	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.071	-0.054	30.829	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.056	-0.016	33.031	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.947	0.982	29.996	-0.091	-0.091	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.010	0.005	35.941	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.857	-0.909	36.890	0.090	0.090	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.020	-0.013	38.754	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	318	PRO	0	-0.025	-0.011	40.336	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.050	-0.041	40.002	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.057	-0.004	42.198	-0.005	-0.005	0.000	0.000	0.000	0.000

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