FMO DATABASE

FMODB ID: 662ZZ

Calculation Name: 1ZKD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N1P6

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5454321.787045
FMO2-HF: Nuclear repulsion	5318947.743472
FMO2-HF: Total energy	-135374.043573
FMO2-MP2: Total energy	-135772.633043

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:2:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
0.416	2.009	-0.012	-0.644	-0.935	0.002

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.006

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	4	GLN	0	0.000	0.004	3.867	-0.582	0.822	-0.010	-0.637	-0.757	0.002
4	A	5	THR	0	-0.038	-0.043	6.565	0.509	0.509	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.058	0.028	7.456	-0.233	-0.233	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.032	0.022	8.659	0.050	0.050	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.004	0.012	7.467	0.071	0.071	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.036	-0.037	5.511	0.073	0.073	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.813	-0.871	7.911	-0.167	-0.167	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.007	-0.003	11.471	0.095	0.095	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.844	0.898	4.631	2.088	2.183	-0.001	-0.003	-0.090	0.000
12	A	13	ARG	1	0.786	0.866	9.944	0.400	0.400	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.015	-0.020	11.765	0.083	0.083	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.007	0.010	12.384	0.045	0.045	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.907	0.946	7.895	0.457	0.457	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.059	-0.014	13.749	0.049	0.049	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.042	-0.020	16.838	0.032	0.032	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.004	0.020	17.460	0.020	0.020	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.020	-0.023	17.204	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.008	0.035	15.533	0.019	0.019	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.005	0.007	18.497	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.001	-0.009	20.159	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.004	-0.002	21.140	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.839	0.890	20.148	0.255	0.255	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.024	-0.026	13.673	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.002	0.039	18.156	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.812	-0.881	20.582	-0.240	-0.240	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.030	-0.014	16.577	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.059	-0.033	16.120	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.013	0.018	17.980	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.012	0.000	21.175	0.020	0.020	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.036	0.021	16.244	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.027	-0.037	19.441	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.952	-0.954	15.979	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.053	-0.043	13.175	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.035	0.030	15.477	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.048	-0.037	18.229	0.024	0.024	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.054	-0.056	19.660	0.023	0.023	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.060	-0.013	19.938	0.029	0.029	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.089	-0.034	16.633	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.824	0.924	17.439	0.305	0.305	0.000	0.000	0.000	0.000
42	A	51	PHE	0	-0.024	-0.027	30.334	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	52	THR	0	-0.031	-0.028	30.337	0.005	0.005	0.000	0.000	0.000	0.000
44	A	53	THR	0	0.073	0.055	31.989	0.002	0.002	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.011	-0.005	34.311	0.005	0.005	0.000	0.000	0.000	0.000
46	A	55	PRO	0	-0.018	-0.020	37.016	0.006	0.006	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.818	-0.869	34.121	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.072	-0.012	35.370	0.003	0.003	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.008	-0.020	38.442	0.007	0.007	0.000	0.000	0.000	0.000
50	A	59	GLN	0	0.034	0.012	42.111	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	60	MET	0	-0.072	-0.023	44.410	0.002	0.002	0.000	0.000	0.000	0.000
52	A	61	PHE	0	0.054	0.027	40.352	0.002	0.002	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.077	0.033	43.870	0.000	0.000	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.781	-0.847	44.672	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	64	LEU	0	0.006	0.002	47.754	0.002	0.002	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.051	0.033	42.778	0.001	0.001	0.000	0.000	0.000	0.000
57	A	66	GLY	0	0.021	0.019	47.206	0.001	0.001	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.047	-0.034	49.420	0.002	0.002	0.000	0.000	0.000	0.000
59	A	68	TRP	0	0.015	0.007	48.079	0.001	0.001	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.023	0.005	48.619	0.001	0.001	0.000	0.000	0.000	0.000
61	A	70	ALA	0	-0.012	-0.011	51.096	0.002	0.002	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.083	-0.050	53.594	0.002	0.002	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.033	0.018	50.833	0.001	0.001	0.000	0.000	0.000	0.000
64	A	73	TRP	0	-0.007	-0.019	54.170	0.001	0.001	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.802	0.874	55.975	0.042	0.042	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.020	0.025	56.173	0.001	0.001	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.019	-0.017	55.396	0.000	0.000	0.000	0.000	0.000	0.000
68	A	77	ASP	-1	-0.960	-0.973	57.508	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	78	GLU	-1	-0.858	-0.908	59.594	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.008	0.025	56.656	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	GLN	0	0.002	-0.016	58.246	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	81	THR	0	-0.080	-0.048	54.151	0.001	0.001	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.017	0.016	51.770	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	ARG	1	0.823	0.893	48.206	0.051	0.051	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.010	0.009	46.404	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	85	ILE	0	-0.002	-0.005	42.074	0.000	0.000	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.827	-0.933	39.029	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.022	-0.012	35.639	0.001	0.001	0.000	0.000	0.000	0.000
79	A	88	GLY	0	0.038	0.035	33.760	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	89	PRO	0	-0.021	-0.004	34.450	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.034	0.032	32.574	0.002	0.002	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.828	0.880	32.555	0.097	0.097	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.020	0.012	35.112	0.006	0.006	0.000	0.000	0.000	0.000
84	A	93	THR	0	-0.057	-0.061	37.459	0.006	0.006	0.000	0.000	0.000	0.000
85	A	94	MET	0	0.010	0.026	39.412	0.004	0.004	0.000	0.000	0.000	0.000
86	A	95	MET	0	0.060	0.041	41.303	0.006	0.006	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.003	0.003	42.686	0.004	0.004	0.000	0.000	0.000	0.000
88	A	97	ASP	-1	-0.809	-0.911	43.806	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.004	0.016	45.523	0.003	0.003	0.000	0.000	0.000	0.000
90	A	99	LEU	0	-0.003	-0.014	46.139	0.004	0.004	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.678	0.814	46.729	0.060	0.060	0.000	0.000	0.000	0.000
92	A	101	ALA	0	-0.010	0.003	50.092	0.002	0.002	0.000	0.000	0.000	0.000
93	A	102	LEU	0	0.027	0.007	49.848	0.003	0.003	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.899	0.954	50.342	0.048	0.048	0.000	0.000	0.000	0.000
95	A	104	VAL	0	-0.057	-0.020	54.978	0.002	0.002	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.008	0.000	56.617	0.002	0.002	0.000	0.000	0.000	0.000
97	A	106	PRO	0	0.006	-0.009	58.431	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.015	0.007	59.324	0.000	0.000	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.058	0.055	54.517	0.000	0.000	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.022	-0.007	51.775	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	GLN	0	-0.024	-0.029	54.878	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	111	SER	0	-0.020	0.002	56.904	0.001	0.001	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.045	-0.011	50.893	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.034	-0.038	49.552	0.003	0.003	0.000	0.000	0.000	0.000
105	A	114	VAL	0	0.002	0.003	44.686	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	115	HIS	0	-0.024	-0.006	44.090	0.004	0.004	0.000	0.000	0.000	0.000
107	A	116	LEU	0	0.015	0.011	39.416	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.005	0.005	36.195	0.002	0.002	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.786	-0.898	31.844	-0.126	-0.126	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.066	0.038	28.594	0.006	0.006	0.000	0.000	0.000	0.000
111	A	120	ASN	0	-0.001	0.013	26.667	0.012	0.012	0.000	0.000	0.000	0.000
112	A	121	PRO	0	0.046	0.021	28.606	0.007	0.007	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.044	0.010	27.848	0.007	0.007	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.040	-0.009	29.628	0.005	0.005	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.793	0.867	31.942	0.090	0.090	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.025	0.013	33.072	0.002	0.002	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.850	0.937	33.624	0.076	0.076	0.000	0.000	0.000	0.000
118	A	127	GLN	0	0.002	-0.025	34.613	0.010	0.010	0.000	0.000	0.000	0.000
119	A	128	GLN	0	-0.001	-0.010	37.997	0.004	0.004	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.058	-0.052	37.837	0.003	0.003	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.104	-0.031	39.392	0.003	0.003	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.005	0.003	41.426	0.002	0.002	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.009	0.007	43.804	0.002	0.002	0.000	0.000	0.000	0.000
124	A	133	GLY	0	-0.032	-0.004	45.417	0.003	0.003	0.000	0.000	0.000	0.000
125	A	134	ILE	0	-0.078	-0.030	47.014	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.967	0.980	48.739	0.035	0.035	0.000	0.000	0.000	0.000
127	A	136	ASN	0	0.004	-0.008	50.265	0.000	0.000	0.000	0.000	0.000	0.000
128	A	137	ILE	0	0.024	0.029	43.475	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	138	HIS	0	-0.078	-0.031	44.610	0.004	0.004	0.000	0.000	0.000	0.000
130	A	139	TRP	0	0.023	-0.002	38.984	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	140	HIS	0	0.025	0.013	39.316	0.005	0.005	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.773	-0.860	34.903	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	142	SER	0	-0.031	-0.043	35.186	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.033	-0.005	37.543	0.004	0.004	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.805	-0.905	39.281	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.865	-0.892	39.351	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.052	-0.010	42.187	0.004	0.004	0.000	0.000	0.000	0.000
138	A	147	PRO	0	0.021	0.004	44.698	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.860	-0.917	48.485	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	149	GLY	0	-0.045	-0.014	50.839	0.002	0.002	0.000	0.000	0.000	0.000
141	A	150	PRO	0	0.052	0.034	51.443	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	151	ALA	0	-0.023	-0.011	48.187	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	VAL	0	-0.023	-0.005	48.612	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.010	-0.001	42.593	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.008	-0.008	42.099	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.023	0.006	38.028	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	ASN	0	-0.049	-0.056	35.917	0.006	0.006	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.817	-0.913	32.397	-0.137	-0.137	0.000	0.000	0.000	0.000
149	A	158	TYR	0	-0.002	0.008	32.290	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	159	PHE	0	0.011	-0.030	32.111	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	160	ASP	-1	-0.824	-0.884	29.673	-0.191	-0.191	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.019	0.008	26.936	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.019	0.006	26.773	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	163	PRO	0	-0.033	-0.033	24.872	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	164	ILE	0	0.003	0.007	24.482	0.015	0.015	0.000	0.000	0.000	0.000
156	A	165	HIS	1	0.816	0.903	25.231	0.170	0.170	0.000	0.000	0.000	0.000
157	A	166	GLN	0	-0.014	-0.017	24.009	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	167	ALA	0	-0.013	0.003	26.798	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.005	0.000	25.112	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	LYS	1	0.879	0.968	29.363	0.111	0.111	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.961	0.969	27.241	0.151	0.151	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.840	-0.937	32.555	-0.108	-0.108	0.000	0.000	0.000	0.000
163	A	172	THR	0	-0.043	-0.013	32.019	0.003	0.003	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.038	0.029	34.851	0.002	0.002	0.000	0.000	0.000	0.000
165	A	174	TRP	0	-0.013	-0.021	31.811	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	175	HIS	1	0.792	0.904	27.252	0.152	0.152	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.759	-0.868	24.899	-0.203	-0.203	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.780	0.863	21.910	0.280	0.280	0.000	0.000	0.000	0.000
169	A	178	VAL	0	-0.034	-0.021	19.588	0.001	0.001	0.000	0.000	0.000	0.000
170	A	179	ILE	0	0.000	0.011	14.008	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	180	GLU	-1	-0.889	-0.963	14.470	-0.298	-0.298	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.049	-0.030	8.195	-0.090	-0.090	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.013	0.018	10.138	0.110	0.110	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.014	-0.021	9.178	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	184	SER	0	-0.062	-0.055	6.328	0.147	0.147	0.000	0.000	0.000	0.000
176	A	185	GLY	0	-0.067	-0.024	4.621	-0.460	-0.366	-0.001	-0.004	-0.088	0.000
177	A	186	GLU	-1	-0.823	-0.893	5.829	-1.264	-1.264	0.000	0.000	0.000	0.000
178	A	187	LEU	0	0.024	0.005	7.841	0.182	0.182	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.014	-0.006	10.899	0.026	0.026	0.000	0.000	0.000	0.000
180	A	189	PHE	0	0.022	0.003	14.230	0.016	0.016	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.031	0.025	17.951	0.007	0.007	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.079	-0.057	19.630	0.011	0.011	0.000	0.000	0.000	0.000
183	A	192	ALA	0	0.041	0.034	23.021	0.005	0.005	0.000	0.000	0.000	0.000
184	A	193	ALA	0	0.043	0.022	24.324	0.010	0.010	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.902	-0.955	25.873	-0.116	-0.116	0.000	0.000	0.000	0.000
186	A	195	PRO	0	-0.087	-0.034	29.058	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	196	ILE	0	0.027	-0.007	28.854	0.004	0.004	0.000	0.000	0.000	0.000
188	A	197	PRO	0	-0.018	-0.016	32.660	0.004	0.004	0.000	0.000	0.000	0.000
189	A	198	GLY	0	0.043	0.020	36.123	0.005	0.005	0.000	0.000	0.000	0.000
190	A	199	PHE	0	-0.014	-0.003	32.670	0.003	0.003	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.805	-0.921	36.581	-0.101	-0.101	0.000	0.000	0.000	0.000
192	A	201	ALA	0	-0.044	-0.018	39.174	0.003	0.003	0.000	0.000	0.000	0.000
193	A	202	LEU	0	-0.001	-0.001	35.926	0.004	0.004	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.016	0.022	35.471	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	204	PRO	0	0.036	0.012	39.015	0.006	0.006	0.000	0.000	0.000	0.000
196	A	205	PRO	0	-0.011	-0.027	41.693	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	LEU	0	0.018	0.014	41.378	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	ALA	0	0.066	0.038	37.695	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	208	ARG	1	0.896	0.968	38.488	0.082	0.082	0.000	0.000	0.000	0.000
200	A	209	LEU	0	-0.042	-0.020	39.957	0.000	0.000	0.000	0.000	0.000	0.000
201	A	210	SER	0	-0.037	-0.024	36.143	0.000	0.000	0.000	0.000	0.000	0.000
202	A	211	PRO	0	0.002	0.000	35.463	0.002	0.002	0.000	0.000	0.000	0.000
203	A	212	PRO	0	0.014	-0.010	33.052	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	213	GLY	0	-0.045	-0.016	29.408	0.000	0.000	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.014	0.008	29.648	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	215	VAL	0	-0.006	-0.004	27.223	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	216	PHE	0	0.037	0.014	30.278	0.008	0.008	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.742	-0.835	27.789	-0.219	-0.219	0.000	0.000	0.000	0.000
209	A	218	TRP	0	-0.003	-0.004	30.141	0.012	0.012	0.000	0.000	0.000	0.000
210	A	219	ARG	1	0.809	0.870	28.678	0.169	0.169	0.000	0.000	0.000	0.000
211	A	220	PRO	0	-0.001	-0.006	30.819	0.007	0.007	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.853	-0.922	34.014	-0.113	-0.113	0.000	0.000	0.000	0.000
213	A	222	THR	0	-0.039	-0.018	35.010	0.007	0.007	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.853	-0.941	34.170	-0.119	-0.119	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.009	0.014	37.369	0.005	0.005	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.013	0.006	39.925	0.006	0.006	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.839	0.925	37.158	0.103	0.103	0.000	0.000	0.000	0.000
218	A	227	ILE	0	-0.011	-0.010	39.267	0.005	0.005	0.000	0.000	0.000	0.000
219	A	228	ALA	0	0.017	0.004	43.154	0.004	0.004	0.000	0.000	0.000	0.000
220	A	229	SER	0	-0.017	-0.019	45.270	0.005	0.005	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.784	0.885	44.563	0.069	0.069	0.000	0.000	0.000	0.000
222	A	231	VAL	0	-0.041	-0.017	47.309	0.003	0.003	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.768	0.856	48.359	0.066	0.066	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.856	-0.893	49.941	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	234	GLN	0	-0.008	-0.009	49.127	0.001	0.001	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.048	0.041	52.982	0.002	0.002	0.000	0.000	0.000	0.000
227	A	236	GLY	0	-0.016	-0.008	52.166	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	ALA	0	0.009	-0.020	49.670	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	ALA	0	-0.013	-0.002	44.186	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.048	-0.017	43.976	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.006	0.002	38.559	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	241	ILE	0	-0.008	-0.001	38.915	0.002	0.002	0.000	0.000	0.000	0.000
233	A	242	ASP	-1	-0.699	-0.881	33.816	-0.148	-0.148	0.000	0.000	0.000	0.000
234	A	243	TYR	0	0.044	0.035	32.227	0.005	0.005	0.000	0.000	0.000	0.000
235	A	244	GLY	0	0.036	0.015	33.671	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	245	HIS	0	-0.056	-0.017	33.505	0.008	0.008	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.004	-0.010	38.033	0.001	0.001	0.000	0.000	0.000	0.000
238	A	247	ARG	1	0.931	0.955	40.361	0.097	0.097	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.036	-0.054	38.138	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	249	ASP	-1	-0.926	-0.953	37.044	-0.108	-0.108	0.000	0.000	0.000	0.000
241	A	250	VAL	0	-0.093	-0.052	33.986	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	251	GLY	0	-0.018	-0.015	31.452	0.004	0.004	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.839	-0.895	24.584	-0.273	-0.273	0.000	0.000	0.000	0.000
244	A	253	THR	0	-0.061	-0.066	27.633	0.000	0.000	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.013	-0.001	19.384	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.032	-0.020	22.131	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	256	ALA	0	0.039	0.021	19.259	0.002	0.002	0.000	0.000	0.000	0.000
248	A	257	ILE	0	-0.042	-0.020	21.407	0.023	0.023	0.000	0.000	0.000	0.000
249	A	258	ALA	0	-0.007	0.001	21.409	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	259	SER	0	-0.029	-0.042	23.162	0.012	0.012	0.000	0.000	0.000	0.000
251	A	260	HIS	0	-0.017	-0.002	25.489	0.007	0.007	0.000	0.000	0.000	0.000
252	A	261	SER	0	-0.045	-0.019	23.438	0.011	0.011	0.000	0.000	0.000	0.000
253	A	262	TYR	0	0.033	0.031	24.520	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	263	ALA	0	-0.023	-0.012	19.011	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.769	-0.881	15.769	-0.570	-0.570	0.000	0.000	0.000	0.000
256	A	265	PRO	0	0.004	0.014	17.344	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	266	LEU	0	-0.019	0.007	13.450	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	267	GLN	0	-0.064	-0.027	12.123	-0.256	-0.256	0.000	0.000	0.000	0.000
259	A	268	HIS	0	-0.022	-0.020	10.369	0.029	0.029	0.000	0.000	0.000	0.000
260	A	269	PRO	0	0.072	0.044	10.504	0.118	0.118	0.000	0.000	0.000	0.000
261	A	270	GLY	0	0.069	0.041	12.749	-0.065	-0.065	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.872	0.932	11.724	0.675	0.675	0.000	0.000	0.000	0.000
263	A	272	ALA	0	-0.006	-0.008	15.716	0.046	0.046	0.000	0.000	0.000	0.000
264	A	273	ASP	-1	-0.735	-0.833	18.761	-0.248	-0.248	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.040	-0.033	18.504	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	275	THR	0	-0.035	-0.046	22.658	0.022	0.022	0.000	0.000	0.000	0.000
267	A	276	ALA	0	0.047	0.012	25.244	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	277	HIS	0	0.025	0.026	27.848	0.018	0.018	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.007	0.020	31.643	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	279	ASP	-1	-0.736	-0.833	34.343	-0.112	-0.112	0.000	0.000	0.000	0.000
271	A	280	PHE	0	0.015	-0.020	36.786	0.004	0.004	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.833	-0.868	40.105	-0.089	-0.089	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.020	-0.013	38.023	0.004	0.004	0.000	0.000	0.000	0.000
274	A	283	LEU	0	0.014	0.002	36.761	0.004	0.004	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.018	0.012	40.633	0.004	0.004	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.835	0.894	40.417	0.100	0.100	0.000	0.000	0.000	0.000
277	A	286	ALA	0	0.005	0.012	40.974	0.004	0.004	0.000	0.000	0.000	0.000
278	A	287	ALA	0	-0.002	0.003	43.122	0.003	0.003	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.803	-0.905	45.789	-0.063	-0.063	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.135	-0.065	45.356	0.003	0.003	0.000	0.000	0.000	0.000
281	A	290	ILE	0	-0.057	-0.023	45.055	0.002	0.002	0.000	0.000	0.000	0.000
282	A	291	GLY	0	-0.001	0.006	48.695	0.002	0.002	0.000	0.000	0.000	0.000
283	A	292	ALA	0	-0.038	-0.018	48.020	0.002	0.002	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.799	0.900	49.409	0.052	0.052	0.000	0.000	0.000	0.000
285	A	294	ALA	0	0.012	-0.002	47.216	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	295	HIS	0	0.000	0.004	48.154	0.003	0.003	0.000	0.000	0.000	0.000
287	A	296	GLY	0	0.030	0.038	47.533	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	297	PRO	0	-0.023	-0.023	43.466	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	VAL	0	-0.008	-0.009	44.916	0.003	0.003	0.000	0.000	0.000	0.000
290	A	299	THR	0	0.019	0.000	42.871	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	300	GLN	0	0.034	0.015	39.566	0.002	0.002	0.000	0.000	0.000	0.000
292	A	301	GLY	0	0.021	-0.011	43.273	0.004	0.004	0.000	0.000	0.000	0.000
293	A	302	ALA	0	-0.037	-0.006	45.477	0.004	0.004	0.000	0.000	0.000	0.000
294	A	303	PHE	0	0.036	0.018	45.885	0.003	0.003	0.000	0.000	0.000	0.000
295	A	304	LEU	0	0.022	-0.007	43.516	0.003	0.003	0.000	0.000	0.000	0.000
296	A	305	LYS	1	0.855	0.939	47.343	0.074	0.074	0.000	0.000	0.000	0.000
297	A	306	ARG	1	0.765	0.858	50.797	0.064	0.064	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.032	0.003	48.961	0.003	0.003	0.000	0.000	0.000	0.000
299	A	308	GLY	0	0.001	0.009	52.478	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	ILE	0	0.005	-0.017	45.923	0.002	0.002	0.000	0.000	0.000	0.000
301	A	310	GLU	-1	-0.880	-0.948	50.405	-0.061	-0.061	0.000	0.000	0.000	0.000
302	A	311	THR	0	0.027	0.010	51.769	0.001	0.001	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.839	0.918	50.685	0.055	0.055	0.000	0.000	0.000	0.000
304	A	313	ALA	0	0.072	0.017	49.149	0.001	0.001	0.000	0.000	0.000	0.000
305	A	314	LEU	0	0.037	0.008	50.764	0.002	0.002	0.000	0.000	0.000	0.000
306	A	315	SER	0	-0.080	-0.046	53.947	0.003	0.003	0.000	0.000	0.000	0.000
307	A	316	LEU	0	-0.044	-0.013	49.364	0.002	0.002	0.000	0.000	0.000	0.000
308	A	317	MET	0	0.020	0.007	50.042	0.001	0.001	0.000	0.000	0.000	0.000
309	A	318	ALA	0	-0.035	-0.006	52.389	0.001	0.001	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.831	0.908	54.570	0.042	0.042	0.000	0.000	0.000	0.000
311	A	320	ALA	0	-0.002	0.023	50.017	0.001	0.001	0.000	0.000	0.000	0.000
312	A	321	THR	0	0.017	0.005	49.003	0.001	0.001	0.000	0.000	0.000	0.000
313	A	322	PRO	0	0.026	-0.008	50.108	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	323	GLN	0	-0.047	-0.019	43.464	0.001	0.001	0.000	0.000	0.000	0.000
315	A	324	VAL	0	0.050	0.030	45.617	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	325	SER	0	-0.038	-0.028	46.860	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	326	GLU	-1	-0.890	-0.934	44.334	-0.061	-0.061	0.000	0.000	0.000	0.000
318	A	327	ASP	-1	-0.840	-0.925	42.605	-0.067	-0.067	0.000	0.000	0.000	0.000
319	A	328	ILE	0	-0.049	-0.027	43.229	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	329	ALA	0	0.047	0.018	45.608	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	330	GLY	0	-0.010	0.006	42.154	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	331	ALA	0	-0.008	-0.011	41.050	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.021	0.010	42.118	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	333	GLN	0	-0.055	-0.027	42.601	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	334	ARG	1	0.943	0.969	34.271	0.107	0.107	0.000	0.000	0.000	0.000
326	A	335	LEU	0	0.039	0.022	39.469	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	336	THR	0	-0.046	-0.029	41.597	0.000	0.000	0.000	0.000	0.000	0.000
328	A	337	GLY	0	0.011	0.010	42.877	0.004	0.004	0.000	0.000	0.000	0.000
329	A	338	GLU	-1	-0.892	-0.925	40.284	-0.096	-0.096	0.000	0.000	0.000	0.000
330	A	339	GLY	0	0.052	0.025	38.396	0.004	0.004	0.000	0.000	0.000	0.000
331	A	340	ARG	1	0.907	0.924	36.154	0.088	0.088	0.000	0.000	0.000	0.000
332	A	341	GLY	0	0.060	0.042	34.263	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	342	ALA	0	-0.070	-0.018	35.008	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	343	MET	0	0.022	0.006	33.667	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	344	GLY	0	-0.006	0.026	37.928	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	SER	0	0.000	-0.035	41.119	0.003	0.003	0.000	0.000	0.000	0.000
337	A	346	MET	0	-0.078	-0.029	35.571	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	347	PHE	0	0.033	0.008	33.997	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	348	LYS	1	0.761	0.889	38.109	0.123	0.123	0.000	0.000	0.000	0.000
340	A	349	VAL	0	0.001	-0.001	40.132	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	350	ILE	0	-0.002	0.005	42.022	0.002	0.002	0.000	0.000	0.000	0.000
342	A	351	GLY	0	0.031	0.020	44.261	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	352	VAL	0	-0.028	-0.018	44.521	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	SER	0	-0.010	-0.024	47.439	0.000	0.000	0.000	0.000	0.000	0.000
345	A	354	ASP	-1	-0.755	-0.879	50.626	-0.052	-0.052	0.000	0.000	0.000	0.000
346	A	355	PRO	0	0.010	0.018	53.247	0.000	0.000	0.000	0.000	0.000	0.000
347	A	356	LYS	1	0.849	0.936	55.273	0.047	0.047	0.000	0.000	0.000	0.000
348	A	357	ILE	0	-0.093	-0.041	53.987	0.002	0.002	0.000	0.000	0.000	0.000
349	A	358	GLU	-1	-0.825	-0.910	55.625	-0.050	-0.050	0.000	0.000	0.000	0.000
350	A	359	THR	0	-0.058	-0.032	55.310	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	360	LEU	0	0.009	0.003	50.362	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	VAL	0	0.021	0.002	53.652	0.000	0.000	0.000	0.000	0.000	0.000
353	A	362	ALA	0	-0.059	-0.045	50.618	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	363	LEU	0	-0.068	-0.028	47.173	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	364	SER	0	0.005	-0.011	50.799	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.803	-0.883	53.867	-0.056	-0.056	0.000	0.000	0.000	0.000
357	A	366	ASP	-1	-0.876	-0.887	54.807	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)