FMO DATABASE

FMODB ID: R9JY8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3328768.570565
FMO2-HF: Nuclear repulsion	3228814.147454
FMO2-HF: Total energy	-99954.423111
FMO2-MP2: Total energy	-100243.850946

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.
-7.194	-2.438	7.409	-3.466	-8.699	-0.006

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 : -0.007 / q_NPA : 0.001

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	0.012	3.054	-3.164	0.612	2.186	-2.039	-3.923	-0.006
4	A	4	GLY	0	0.065	0.042	4.382	1.176	1.331	-0.001	-0.012	-0.142	0.000
5	A	5	ILE	0	-0.025	-0.026	7.406	0.429	0.429	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.046	0.034	10.012	0.168	0.168	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.032	-0.015	12.118	0.078	0.078	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.802	0.887	10.991	0.315	0.315	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.040	-0.021	15.211	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.020	0.004	15.349	0.046	0.046	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.006	0.004	17.442	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.019	0.013	17.298	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.065	0.053	20.894	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.038	0.013	23.390	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.042	-0.038	22.138	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.036	0.023	23.661	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.058	-0.033	25.067	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.037	0.011	23.720	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.055	0.023	19.019	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.061	0.029	19.207	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.043	-0.010	19.751	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.049	0.017	17.292	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.030	-0.022	15.151	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.012	-0.001	14.890	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.849	-0.918	16.176	-0.299	-0.299	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.009	0.004	12.141	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.003	-0.023	11.152	-0.159	-0.159	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.007	0.001	12.679	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.896	0.964	9.633	0.657	0.657	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.923	-0.963	6.874	-3.352	-3.352	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.002	0.004	10.163	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.061	-0.013	12.758	0.106	0.106	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.045	0.009	14.392	0.025	0.025	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.003	-0.002	16.194	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.009	19.760	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.004	-0.002	21.664	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.033	0.022	24.136	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.052	-0.039	26.284	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.927	0.961	28.980	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.019	-0.003	31.784	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.096	0.041	31.809	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.860	-0.930	32.730	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.908	0.937	29.776	0.045	0.045	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.029	-0.008	26.988	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.025	-0.013	27.983	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.945	-0.964	29.018	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.017	-0.010	24.263	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.021	-0.003	23.928	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.843	0.912	24.638	0.131	0.131	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.003	0.001	22.698	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.013	-0.012	19.028	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.816	0.922	19.974	0.136	0.136	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.875	-0.918	21.935	-0.216	-0.216	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.802	0.902	17.818	0.275	0.275	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.005	-0.019	14.446	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.007	0.036	17.030	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.026	-0.001	16.436	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.882	0.928	19.711	0.239	0.239	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.011	-0.014	21.211	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.029	-0.007	23.501	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.811	-0.903	25.389	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.010	-0.003	27.448	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.007	-0.007	29.710	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.010	0.004	30.838	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.802	-0.917	32.268	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.004	-0.006	28.177	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.013	-0.001	31.463	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.013	0.004	33.776	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.004	-0.024	34.632	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.815	-0.911	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.004	-0.005	33.960	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.036	-0.034	30.026	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.882	-0.936	30.979	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.006	-0.002	32.972	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.050	-0.026	26.551	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.005	-0.003	28.386	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.865	-0.936	29.295	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.011	0.016	29.003	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.038	-0.018	24.231	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.917	0.973	26.805	0.032	0.032	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	-0.023	28.952	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.039	-0.005	26.858	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.024	-0.032	21.928	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.026	0.009	24.791	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.012	-0.039	24.126	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.015	-0.001	20.373	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.753	-0.842	15.940	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.004	-0.001	12.211	0.047	0.047	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	0.014	16.562	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.008	-0.002	16.063	0.044	0.044	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.028	-0.020	19.104	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.002	-0.025	20.794	0.035	0.035	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.061	-0.013	22.769	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.049	0.007	26.510	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.078	-0.033	28.454	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.064	0.045	30.582	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.094	-0.075	31.763	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.001	-0.025	35.281	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.765	-0.841	37.854	0.039	0.039	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.059	0.035	40.687	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.022	-0.012	40.068	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.045	-0.019	43.377	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.914	-0.949	46.136	0.024	0.024	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.085	-0.030	42.560	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.066	0.037	44.567	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.863	-0.948	43.636	0.031	0.031	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.958	-0.982	42.811	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.846	0.916	38.849	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.046	0.004	37.529	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.013	0.016	37.960	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.006	-0.002	35.237	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.002	-0.025	32.970	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.034	0.023	32.930	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.831	-0.897	33.282	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.052	-0.018	30.423	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.044	-0.033	28.509	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.012	0.002	28.063	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.013	-0.004	29.588	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.040	0.037	28.938	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.009	0.001	25.290	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.018	-0.005	26.796	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.792	0.863	29.217	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.031	0.011	25.581	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.014	0.007	25.192	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.957	0.967	26.202	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.008	0.019	28.803	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.004	-0.016	23.548	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.003	0.008	23.481	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.028	-0.008	24.630	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.031	0.003	25.646	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.020	0.015	19.157	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.868	0.909	21.208	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.067	-0.021	23.288	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.793	0.883	19.189	0.105	0.105	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.005	0.010	19.749	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.003	0.012	18.510	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.006	-0.015	15.664	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.040	-0.004	13.508	0.065	0.065	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.009	-0.005	15.596	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.003	-0.001	13.355	0.050	0.050	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.021	0.028	17.378	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.014	0.009	19.532	0.050	0.050	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.028	0.011	20.699	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.028	-0.002	23.354	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.045	0.022	22.827	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.014	-0.006	24.224	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.047	-0.007	25.152	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.039	-0.024	24.386	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.019	-0.016	26.556	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.018	0.006	28.708	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.023	0.011	29.848	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.008	-0.011	33.087	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.029	-0.018	32.231	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.811	-0.890	31.758	0.059	0.059	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.002	-0.003	34.586	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.028	0.017	35.634	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.018	0.025	27.235	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.024	-0.012	30.946	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.008	0.014	31.180	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.025	-0.025	31.883	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.850	0.935	24.779	-0.091	-0.091	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.040	0.020	26.966	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.039	-0.010	28.527	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.032	-0.006	24.391	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.030	0.030	22.484	0.012	0.012	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.017	-0.007	24.208	0.019	0.019	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.018	0.009	25.801	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.002	-0.019	20.875	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.922	0.950	20.884	-0.232	-0.232	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.016	-0.011	23.419	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.003	0.002	22.700	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.019	-0.009	20.192	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.054	-0.035	21.795	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.951	-0.958	24.374	0.083	0.083	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.003	-0.009	21.408	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.030	0.034	17.750	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.802	0.882	21.263	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.854	-0.902	23.272	0.068	0.068	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.035	-0.022	16.497	0.026	0.026	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.008	0.004	17.975	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.861	0.936	9.889	-0.681	-0.681	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.001	0.002	16.515	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.024	-0.039	14.208	0.030	0.030	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.010	0.006	16.753	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.006	0.010	13.192	0.049	0.049	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.003	-0.029	17.428	-0.056	-0.056	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.003	0.007	19.427	0.016	0.016	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.040	0.010	20.354	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.008	0.006	22.612	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.007	0.007	19.618	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.015	-0.006	22.745	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.040	0.010	23.839	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.036	-0.006	25.920	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.817	-0.904	29.051	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.074	0.063	27.201	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.022	-0.007	27.925	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.818	0.890	31.638	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.012	0.002	33.509	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.004	0.005	33.522	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.893	0.952	34.463	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.848	-0.913	37.789	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.004	-0.008	37.369	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.055	-0.036	38.685	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.805	0.920	41.278	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.894	-0.948	43.645	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.084	-0.046	42.823	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.047	0.021	44.206	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.001	0.015	41.330	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.855	-0.933	37.037	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	TRP	0	0.031	-0.006	30.604	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.873	0.924	32.193	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.077	0.049	32.815	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.031	0.014	34.139	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.033	-0.016	29.507	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.065	-0.038	29.051	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.004	-0.007	31.442	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.009	0.006	30.102	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.005	-0.007	27.289	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.883	-0.945	28.619	0.072	0.072	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.927	-0.932	30.862	0.067	0.067	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.061	-0.037	28.290	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.010	-0.010	24.240	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.020	0.000	23.898	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.029	-0.002	19.287	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.794	0.893	23.380	-0.100	-0.100	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.830	0.895	17.871	-0.126	-0.126	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.026	0.007	23.946	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.016	0.000	18.600	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.007	-0.029	17.622	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.024	-0.018	17.952	0.019	0.019	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.889	-0.944	13.241	-0.275	-0.275	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.785	-0.843	13.174	0.113	0.113	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.001	0.005	13.237	0.081	0.081	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	0.006	13.656	0.080	0.080	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.007	0.004	8.895	-0.107	-0.107	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.022	0.014	8.937	0.262	0.262	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.026	-0.007	10.310	0.146	0.146	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.030	0.024	7.548	0.078	0.078	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.030	0.009	3.021	-1.363	-0.579	0.991	-0.351	-1.425	0.000
240	A	240	LEU	0	-0.011	0.013	6.841	0.341	0.341	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.072	-0.025	9.539	-0.123	-0.123	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.036	-0.018	5.883	0.077	0.077	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.827	-0.906	6.881	0.416	0.416	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.781	0.866	2.188	-0.965	-1.041	4.234	-1.029	-3.129	0.000
245	A	245	ALA	0	-0.017	0.010	5.251	-0.132	-0.015	-0.001	-0.035	-0.080	0.000
246	A	246	THR	0	0.006	-0.009	7.817	-0.326	-0.326	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.012	0.011	10.626	-0.174	-0.174	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.047	0.006	10.572	-0.074	-0.074	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.050	0.025	13.018	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.020	0.007	16.695	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.034	-0.003	15.282	-0.053	-0.053	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.005	-0.002	17.405	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.026	-0.029	12.023	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.029	0.011	15.681	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.006	0.003	14.119	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.777	-0.914	16.788	0.184	0.184	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.005	0.010	18.597	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	-0.006	19.995	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	259	MET	0	-0.029	-0.001	21.749	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.051	-0.015	21.962	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.904	0.950	24.202	-0.111	-0.111	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.029	0.003	25.742	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.012	0.002	21.984	0.007	0.007	0.000	0.000	0.000	0.000

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