FMO DATABASE

FMODB ID: Z6QNN

Calculation Name: 3AI1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AI1

Chain ID: A

ChEMBL ID:

UniProt ID: A4PB64

Base Structure: X-ray

Registration Date: 2023-09-20

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3324346.650085
FMO2-HF: Nuclear repulsion	3224393.319364
FMO2-HF: Total energy	-99953.330721
FMO2-MP2: Total energy	-100242.635395

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.
-6.441	-2.733	6.751	-2.75	-7.709	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 : -0.031 / q_NPA : -0.033

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	MET	0	0.021	0.006	3.120	-2.323	0.871	0.648	-1.242	-2.600	-0.004
4	A	4	GLY	0	0.033	0.028	4.610	1.069	1.206	-0.001	-0.008	-0.128	0.000
5	A	5	ILE	0	-0.023	-0.026	7.538	0.355	0.355	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.052	0.035	10.213	0.118	0.118	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.031	-0.014	12.351	0.077	0.077	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.865	0.941	11.296	0.223	0.223	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.026	-0.007	15.414	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.027	0.007	15.626	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.013	0.005	17.677	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.013	0.013	17.364	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.062	0.049	21.100	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.018	-0.004	23.304	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.041	-0.031	22.001	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.010	0.010	23.565	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.032	-0.017	25.045	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.039	0.010	23.692	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.057	0.021	18.932	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.051	0.029	19.151	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.043	-0.011	19.665	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.057	0.026	17.215	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.037	-0.023	14.958	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.014	-0.006	14.794	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.894	-0.962	16.108	-0.307	-0.307	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.001	0.008	12.085	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.001	-0.025	11.057	-0.163	-0.163	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.004	0.003	12.687	-0.079	-0.079	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.931	0.976	9.016	0.945	0.945	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.939	-0.972	6.529	-3.185	-3.185	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.011	0.008	9.968	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.057	-0.011	13.051	0.101	0.101	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.055	0.011	14.668	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.002	0.000	16.280	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.003	20.039	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.007	-0.008	21.537	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.044	0.032	24.199	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.057	-0.045	26.248	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ARG	1	1.027	1.016	28.878	0.046	0.046	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.054	-0.029	31.779	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.098	0.043	31.712	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.835	-0.919	32.629	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.897	0.936	29.701	0.070	0.070	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.029	-0.007	27.072	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.011	0.017	27.885	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.987	-0.987	28.952	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.007	-0.005	24.123	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.035	0.003	23.850	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.903	0.966	24.490	0.101	0.101	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.014	0.003	22.580	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.008	-0.009	19.022	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.922	0.967	19.785	0.119	0.119	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.953	-0.976	21.682	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.865	0.947	18.012	0.265	0.265	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.017	-0.019	14.023	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.008	0.036	16.740	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.021	0.002	16.267	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.901	0.934	19.450	0.161	0.161	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.000	-0.005	21.392	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.052	-0.017	23.657	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.858	-0.936	25.594	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.019	-0.008	27.431	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.013	-0.007	29.848	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.016	0.002	31.189	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.885	-0.959	32.351	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.021	-0.018	28.364	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.017	-0.002	31.671	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.012	0.018	34.036	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.013	-0.035	34.821	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.811	-0.909	35.478	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.004	-0.003	34.176	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.048	-0.034	30.159	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.876	-0.937	31.171	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.003	0.003	33.168	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.057	-0.031	26.849	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.010	-0.002	28.577	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.873	-0.939	29.485	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.021	-0.007	29.632	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.005	-0.003	24.358	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.911	0.967	27.009	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	-0.019	29.139	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.043	-0.007	26.979	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.054	-0.040	22.523	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.029	0.006	24.973	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.010	-0.036	24.263	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.015	-0.003	20.483	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.758	-0.849	15.951	-0.088	-0.088	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.003	-0.003	12.463	0.028	0.028	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	0.016	16.731	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.000	-0.004	16.304	0.027	0.027	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.020	-0.019	19.292	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.031	-0.003	20.952	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.079	-0.028	22.958	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.044	0.006	26.594	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.074	-0.029	28.652	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.078	0.050	30.684	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.089	-0.062	31.958	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.004	-0.020	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.789	-0.887	38.265	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.071	0.043	40.843	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.020	-0.011	40.344	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.049	-0.029	43.539	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.911	-0.943	46.306	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.087	-0.030	42.726	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.062	0.034	44.760	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.854	-0.945	43.851	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.954	-0.981	43.040	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.845	0.930	38.964	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.048	0.006	37.537	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.008	0.012	38.186	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.003	0.003	35.532	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.005	-0.017	33.276	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.024	0.020	33.166	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.867	-0.945	33.529	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.035	-0.016	30.499	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.042	-0.029	28.606	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.015	0.002	28.310	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.024	-0.006	29.844	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.050	0.040	29.187	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.015	0.004	25.486	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.027	-0.008	27.074	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.840	0.914	29.485	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.033	0.012	25.696	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.021	0.007	25.298	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.952	0.965	26.327	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.011	0.022	28.942	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.003	-0.018	23.507	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.012	0.013	23.682	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.031	-0.010	24.708	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.022	-0.003	25.758	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.026	0.005	19.505	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.976	0.984	21.278	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.068	-0.022	23.333	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.788	0.881	19.105	0.078	0.078	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.011	0.005	19.772	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.003	0.006	18.520	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.004	-0.013	15.736	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.043	-0.004	13.579	0.048	0.048	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.016	0.000	15.678	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.013	-0.008	13.638	0.035	0.035	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.014	0.003	17.639	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.008	0.004	19.751	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.019	0.003	20.924	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.029	0.005	23.502	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.058	0.025	23.283	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.045	-0.019	24.577	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.051	-0.009	25.467	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.020	24.817	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.025	-0.017	27.439	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.024	0.009	29.027	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.024	0.009	30.320	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.005	-0.015	33.430	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.028	0.023	32.746	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.839	-0.924	31.702	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.011	-0.004	34.744	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.032	0.019	35.767	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.006	0.020	26.941	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.032	-0.008	31.127	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.007	0.009	31.355	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.033	-0.039	32.012	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.854	0.940	24.854	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.038	0.019	27.145	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.037	-0.010	28.693	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.022	-0.001	24.254	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.018	0.011	22.710	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.014	-0.005	24.379	0.014	0.014	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.025	0.010	25.507	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.001	0.009	20.858	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.969	0.981	21.675	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.072	-0.048	23.589	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.026	0.014	22.874	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.025	-0.009	20.369	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.037	-0.018	21.991	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.987	-0.982	24.542	0.044	0.044	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.018	-0.012	21.658	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.030	0.032	17.912	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.870	0.936	21.452	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.968	-0.978	23.247	0.050	0.050	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.050	-0.029	16.429	0.019	0.019	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.011	0.002	17.966	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.878	0.947	10.316	-0.436	-0.436	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.006	0.003	16.742	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.039	-0.043	14.056	0.016	0.016	0.000	0.000	0.000	0.000
184	A	184	CYS	0	0.023	0.021	16.955	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.009	0.005	13.578	0.029	0.029	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.011	-0.014	17.602	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.013	0.016	19.605	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.050	0.013	20.492	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.006	0.005	22.949	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.008	0.011	19.670	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.012	-0.011	22.788	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.035	0.008	23.863	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.020	-0.019	25.929	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.861	-0.924	29.041	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.034	0.049	27.030	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.024	-0.008	28.123	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.902	0.934	31.671	0.060	0.060	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.017	0.006	33.479	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.002	0.004	33.631	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.891	0.941	34.659	0.061	0.061	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.899	-0.949	37.829	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.025	-0.022	37.425	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.059	-0.022	38.710	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.882	0.965	41.333	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.901	-0.949	43.692	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.071	-0.044	42.711	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.047	0.020	44.288	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.012	0.008	41.394	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.887	-0.948	37.467	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	210	TRP	0	0.038	-0.007	30.587	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.920	0.951	31.426	0.066	0.066	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.072	0.052	32.906	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.027	0.013	34.496	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.047	-0.024	29.471	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.068	-0.051	29.224	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.003	-0.006	31.603	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.011	0.008	30.466	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.004	-0.009	27.543	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.899	-0.944	28.846	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.985	-0.980	31.069	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.039	-0.014	28.521	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.012	-0.005	24.422	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.031	-0.007	24.037	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.034	-0.006	19.451	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.844	0.928	23.545	0.025	0.025	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.857	0.938	18.178	0.116	0.116	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.029	0.009	24.142	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.017	-0.001	18.650	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.005	-0.006	17.562	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.021	-0.019	17.995	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.927	-0.957	13.543	-0.426	-0.426	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.795	-0.887	13.227	-0.192	-0.192	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.020	-0.003	13.276	0.039	0.039	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	0.006	13.562	0.056	0.056	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.021	0.008	8.926	-0.063	-0.063	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.021	0.011	8.887	0.165	0.165	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.019	-0.007	10.533	0.146	0.146	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.024	0.021	7.609	0.087	0.087	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.029	0.003	2.944	-1.204	-0.678	1.313	-0.384	-1.455	0.000
240	A	240	LEU	0	0.000	0.015	7.117	0.352	0.352	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.082	-0.026	9.786	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.046	-0.030	5.949	0.108	0.108	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.899	-0.967	6.951	0.433	0.433	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.856	0.928	2.069	-1.717	-1.962	4.792	-1.100	-3.447	0.004
245	A	245	ALA	0	-0.008	0.014	5.441	0.023	0.119	-0.001	-0.016	-0.079	0.000
246	A	246	THR	0	0.006	-0.007	7.986	-0.288	-0.288	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.009	0.007	10.722	-0.142	-0.142	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.049	0.007	10.956	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.053	0.029	13.216	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.010	-0.001	16.841	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.068	-0.025	15.621	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.002	-0.005	17.738	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.022	-0.031	12.514	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.015	0.009	16.031	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.015	-0.001	14.698	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.781	-0.927	17.116	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.011	0.002	18.861	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	-0.005	20.227	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	MET	0	-0.038	-0.004	21.955	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.038	-0.007	21.849	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.956	0.973	24.451	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.051	-0.013	26.347	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.037	0.018	22.190	0.003	0.003	0.000	0.000	0.000	0.000

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