FMO DATABASE

FMODB ID: Z6L8N

Calculation Name: 3I7A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I7A

Chain ID: A

ChEMBL ID:

UniProt ID: A1S4A6

Base Structure: X-ray

Registration Date: 2023-06-22

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3825705.21998
FMO2-HF: Nuclear repulsion	3717444.040606
FMO2-HF: Total energy	-108261.179375
FMO2-MP2: Total energy	-108577.567067

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.
-7.791	-2.194	0.266	-1.961	-3.9	0

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 : 0.053 / q_NPA : 0.024

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	ASN	0	0.048	0.007	3.527	-3.324	-1.122	0.000	-0.917	-1.285	0.003
4	A	4	GLU	-1	-0.753	-0.879	2.852	-2.296	-0.476	0.174	-0.617	-1.376	-0.003
5	A	5	HIS	0	-0.059	-0.023	2.968	-1.158	0.085	0.095	-0.395	-0.943	0.000
6	A	6	GLN	0	0.017	0.000	5.026	-0.398	-0.263	-0.001	-0.013	-0.121	0.000
7	A	7	LEU	0	0.038	0.029	7.104	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.005	0.008	6.619	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.015	-0.017	7.902	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.001	0.004	10.396	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.038	0.023	12.711	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.024	0.001	10.878	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.774	0.873	13.843	0.081	0.081	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.848	0.902	16.324	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.018	-0.003	15.678	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.842	0.904	14.819	0.221	0.221	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.874	-0.907	19.513	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.839	-0.907	21.847	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.034	-0.004	22.014	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.029	-0.009	17.896	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.019	0.008	22.170	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.010	-0.007	22.560	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.006	0.014	24.919	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.023	-0.007	27.922	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.013	0.021	31.503	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.023	0.009	32.805	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.790	-0.888	35.908	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.001	0.008	38.694	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.034	0.018	36.653	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.047	-0.003	37.647	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.902	0.926	39.838	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.020	0.006	41.589	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.023	0.018	37.475	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.907	-0.962	42.149	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.085	-0.039	44.994	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.021	43.968	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.015	0.010	45.102	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.814	0.904	45.747	0.021	0.021	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.021	-0.001	49.572	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.861	-0.921	52.345	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.025	0.000	50.203	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.005	-0.037	52.217	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.029	0.000	49.700	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.991	0.999	51.289	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.013	0.022	51.944	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.030	0.019	46.249	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.019	-0.011	48.095	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.939	-0.948	50.062	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.034	0.015	45.925	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.040	-0.020	44.148	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.013	-0.005	46.314	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.116	-0.066	47.613	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.841	-0.905	41.774	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.026	0.002	45.180	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.002	0.006	40.564	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.032	0.010	38.239	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.004	-0.015	41.606	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.030	-0.015	43.635	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.759	0.852	36.436	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.040	0.014	41.318	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.049	-0.028	42.752	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.842	0.930	39.884	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.026	0.020	38.963	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.014	0.000	41.753	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.024	-0.017	45.081	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.030	0.016	41.281	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.040	0.005	42.125	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.029	0.007	37.970	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.042	-0.034	40.297	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.041	-0.010	45.078	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.948	0.963	47.360	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.006	0.000	50.139	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.010	0.012	52.118	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.058	0.043	50.851	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.038	-0.020	49.607	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.882	-0.953	50.774	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.019	0.000	51.972	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.109	0.056	46.148	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.030	0.012	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.045	-0.035	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.022	0.014	46.835	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.030	0.006	46.670	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.079	-0.055	48.114	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.774	0.895	47.647	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.001	0.019	43.040	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.025	0.017	45.672	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.003	-0.025	45.845	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.013	-0.007	44.204	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.047	0.049	41.459	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.014	-0.006	40.923	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.973	0.978	37.109	0.040	0.040	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.000	0.002	36.567	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.030	0.035	36.676	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.002	38.072	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.029	-0.030	33.809	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.026	-0.038	33.504	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.032	-0.013	33.842	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.016	-0.003	35.492	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.017	-0.007	30.069	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.790	-0.857	30.800	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.056	-0.039	31.519	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.009	-0.005	28.713	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.020	-0.010	23.969	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.018	-0.010	27.536	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.042	-0.047	23.805	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.033	-0.023	26.062	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.002	0.009	21.480	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.881	-0.949	22.802	0.044	0.044	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.085	-0.030	16.966	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.023	-0.018	17.898	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.016	0.006	19.915	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.871	-0.918	19.215	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.015	-0.001	16.432	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.030	-0.004	19.800	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.826	-0.896	22.693	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.863	-0.906	19.453	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.013	0.002	19.492	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	TRP	0	0.055	0.050	22.490	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.879	0.915	24.079	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.032	-0.042	22.498	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.017	-0.017	25.256	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.004	0.026	26.986	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.827	-0.900	28.315	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.014	-0.007	24.868	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.015	-0.029	28.324	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.032	-0.009	30.832	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.025	0.014	30.637	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.015	0.007	29.865	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.042	-0.031	31.925	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.023	-0.004	35.286	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.015	-0.002	31.703	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.016	0.000	35.092	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.036	-0.013	36.723	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.017	0.001	38.761	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.019	0.005	36.149	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.024	0.013	39.152	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.953	41.473	0.028	0.028	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.841	0.934	39.307	0.043	0.043	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.054	-0.023	38.769	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.008	0.008	42.499	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.004	-0.016	44.355	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.042	-0.036	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.011	0.012	38.997	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.009	0.018	34.143	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.006	0.005	36.992	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.073	0.012	36.474	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.783	-0.865	36.622	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.032	-0.010	33.288	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.012	-0.002	30.719	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.010	-0.035	31.638	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.020	0.001	31.566	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.001	-0.013	28.504	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.010	-0.005	27.283	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.012	0.003	27.184	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.003	0.001	26.536	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	HIS	1	0.783	0.876	21.872	0.058	0.058	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.008	-0.002	21.093	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.018	0.010	21.915	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.005	-0.002	19.793	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.006	-0.012	18.497	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.034	0.027	19.547	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.003	0.012	20.017	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.028	-0.011	14.537	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.020	0.004	17.383	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.006	-0.007	19.350	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.829	-0.911	17.257	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.027	-0.014	16.194	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.854	-0.910	17.435	0.022	0.022	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.054	-0.016	20.715	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.056	-0.034	16.633	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.050	0.027	16.096	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.865	-0.933	15.725	0.103	0.103	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.082	-0.045	12.240	0.039	0.039	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.019	0.000	11.143	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.021	-0.008	6.964	0.055	0.055	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.009	-0.024	8.814	0.021	0.021	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.103	0.053	11.204	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.760	-0.851	10.702	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.041	-0.015	4.446	0.171	0.251	-0.001	-0.004	-0.074	0.000
180	A	180	LEU	0	0.030	0.038	8.977	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.775	0.833	12.312	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.110	-0.067	6.626	0.034	0.034	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.004	-0.007	9.499	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.029	0.012	10.570	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.852	0.907	10.654	0.011	0.011	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.812	0.914	5.020	-0.990	-0.873	-0.001	-0.015	-0.101	0.000
187	A	187	MET	0	-0.004	0.000	10.456	-0.080	-0.080	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.021	-0.004	13.118	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.054	0.045	15.604	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.024	-0.030	13.601	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.026	0.016	15.609	0.011	0.011	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.072	0.029	18.588	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.847	0.915	20.365	0.141	0.141	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.007	-0.014	21.095	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.023	0.017	22.571	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.023	0.021	24.875	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.800	0.891	24.238	0.090	0.090	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.095	-0.055	27.128	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.042	-0.047	28.888	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.939	-0.955	31.046	-0.052	-0.052	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.017	-0.012	29.582	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.048	0.026	30.916	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.034	0.002	29.119	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.864	-0.929	28.318	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.017	0.002	28.248	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.047	-0.025	25.053	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.873	-0.909	23.924	-0.110	-0.110	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.004	0.002	23.317	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.006	-0.003	21.559	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.851	-0.894	19.220	-0.162	-0.162	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.794	0.877	17.501	0.176	0.176	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.018	0.019	18.377	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.023	0.014	16.559	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.878	-0.921	16.191	-0.235	-0.235	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.025	-0.026	17.014	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.054	-0.031	15.961	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.071	-0.030	19.155	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.001	-0.013	20.984	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.045	0.043	24.611	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.907	-0.961	27.864	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.041	-0.019	30.993	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.023	0.001	31.130	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.019	0.004	29.804	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.009	-0.031	29.787	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.008	0.006	23.171	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.733	-0.854	26.271	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.005	0.001	28.155	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.018	0.017	24.487	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.803	0.897	20.844	0.126	0.126	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.018	0.004	24.632	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.028	0.018	27.373	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.037	0.026	22.478	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.040	-0.026	20.678	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.022	-0.007	24.540	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.006	-0.014	25.927	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.020	-0.002	23.534	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.788	-0.849	20.269	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.056	-0.017	18.228	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.887	0.928	17.710	0.038	0.038	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.021	0.009	18.911	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.022	-0.007	21.113	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.003	-0.014	22.292	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.878	-0.920	21.442	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.007	-0.001	24.349	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.865	-0.939	25.841	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.069	-0.045	24.019	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.904	0.944	19.287	0.110	0.110	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.044	0.028	25.350	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.775	-0.864	28.555	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.033	-0.010	25.676	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.012	-0.014	25.277	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.015	0.021	30.577	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.759	0.848	32.179	0.062	0.062	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.767	0.881	29.503	0.081	0.081	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.001	-0.002	33.785	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.023	-0.018	31.093	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.029	-0.006	35.026	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.009	-0.024	31.103	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.009	-0.025	32.806	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.022	-0.005	33.952	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.895	-0.953	35.734	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.869	-0.903	36.636	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.030	-0.007	31.827	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.008	0.014	35.971	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.065	-0.038	38.770	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.857	-0.944	40.812	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.058	-0.029	42.698	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.016	0.011	33.359	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.028	0.021	36.969	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.892	-0.943	39.286	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.068	-0.055	39.961	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.046	-0.045	31.893	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	HIS	0	0.049	0.012	36.765	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.038	-0.006	38.460	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.000	-0.003	35.773	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.860	0.942	32.074	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.031	0.013	35.633	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.126	-0.076	38.075	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.072	0.016	34.199	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.853	-0.897	32.949	-0.013	-0.013	0.000	0.000	0.000	0.000

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