FMO DATABASE

FMODB ID: 6YLGZ

Calculation Name: 1ZYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZYL

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0K3

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	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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5178719.468275
FMO2-HF: Nuclear repulsion	5046893.308321
FMO2-HF: Total energy	-131826.159954
FMO2-MP2: Total energy	-132213.365934

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-20.817	-20.288	9.101	-4.05	-5.577	0.036

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.005

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	6	PHE	0	0.007	-0.003	3.483	-3.152	-1.527	-0.001	-0.829	-0.794	0.000
4	A	7	THR	0	-0.029	-0.024	5.664	0.652	0.652	0.000	0.000	0.000	0.000
5	A	8	PHE	0	-0.015	-0.005	7.745	0.096	0.096	0.000	0.000	0.000	0.000
6	A	9	GLN	0	0.025	0.019	10.176	0.140	0.140	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.026	-0.018	14.033	0.025	0.025	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.019	0.012	17.485	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	12	HIS	0	-0.015	0.005	20.222	0.021	0.021	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.027	-0.001	23.809	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.844	-0.931	26.594	-0.135	-0.135	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.013	-0.009	22.877	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.024	-0.004	23.201	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.012	-0.009	26.320	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.900	-0.945	27.389	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.006	-0.015	25.215	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.028	-0.010	27.223	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.001	0.003	30.001	0.009	0.009	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.924	-0.965	28.852	-0.193	-0.193	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.082	-0.044	26.342	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	24	GLY	0	-0.055	-0.028	31.361	0.008	0.008	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.067	-0.026	29.618	0.010	0.010	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.847	0.912	33.795	0.092	0.092	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.008	-0.010	32.813	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.879	-0.925	35.935	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.065	-0.024	37.563	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.010	-0.002	34.339	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.041	0.011	28.509	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.013	0.005	29.809	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.012	-0.010	25.773	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.009	-0.001	25.510	0.017	0.017	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.040	-0.016	23.435	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.009	0.007	20.008	0.020	0.020	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.003	-0.004	16.734	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.715	-0.818	12.620	-0.236	-0.236	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.026	-0.021	14.768	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.965	0.979	17.370	0.235	0.235	0.000	0.000	0.000	0.000
38	A	41	VAL	0	0.007	0.013	19.932	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.000	-0.003	22.698	0.019	0.019	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.020	0.022	26.677	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.013	0.014	30.097	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.046	-0.033	33.265	0.011	0.011	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.768	-0.865	36.603	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.868	-0.932	37.959	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.855	-0.930	40.770	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.791	0.881	40.413	0.053	0.053	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.854	0.932	36.452	0.064	0.064	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.857	0.914	34.490	0.042	0.042	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.047	0.018	31.881	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.013	-0.017	27.349	0.004	0.004	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.034	0.023	24.580	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.793	0.881	18.834	0.196	0.196	0.000	0.000	0.000	0.000
53	A	56	PHE	0	0.033	0.003	19.227	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.033	-0.045	15.633	0.016	0.016	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.728	0.864	10.685	0.441	0.441	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.028	0.009	11.664	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.926	-0.989	6.704	-2.008	-2.008	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.698	0.849	7.655	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	TRP	0	-0.052	-0.031	9.806	0.069	0.069	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.033	-0.043	12.439	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.046	0.007	14.456	0.071	0.071	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.842	-0.900	17.537	-0.428	-0.428	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.009	-0.007	12.009	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.023	0.016	15.895	0.054	0.054	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.012	-0.015	19.029	0.046	0.046	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.728	-0.855	19.059	-0.193	-0.193	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.772	-0.857	18.882	-0.206	-0.206	0.000	0.000	0.000	0.000
68	A	71	HIS	0	-0.009	0.009	22.027	0.027	0.027	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.021	0.013	24.882	0.014	0.014	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.018	-0.019	23.531	0.012	0.012	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.042	0.018	25.885	0.014	0.014	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.008	-0.004	27.570	0.011	0.011	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.019	0.002	29.216	0.008	0.008	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.040	0.012	27.344	0.008	0.008	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.025	-0.004	31.272	0.007	0.007	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.103	-0.065	33.797	0.006	0.006	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.780	-0.831	33.748	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.890	-0.930	35.989	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.029	0.009	31.028	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.034	-0.021	32.931	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.030	0.029	28.359	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.032	-0.018	28.615	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.027	0.016	28.177	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.059	-0.021	25.894	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.023	-0.024	28.362	0.006	0.006	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.001	-0.003	29.491	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.018	-0.011	29.474	0.011	0.011	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.056	-0.039	31.932	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.027	0.019	31.892	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	GLN	0	-0.052	-0.018	26.385	0.016	0.016	0.000	0.000	0.000	0.000
91	A	94	THR	0	0.014	-0.017	25.677	0.006	0.006	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.056	-0.001	19.835	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.014	0.015	24.068	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	ASN	0	-0.005	-0.019	19.805	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	98	HIS	0	0.015	0.022	22.056	0.011	0.011	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.012	-0.002	20.545	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	100	GLY	0	-0.020	-0.005	17.013	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	101	PHE	0	-0.018	-0.020	15.727	-0.080	-0.080	0.000	0.000	0.000	0.000
99	A	102	TYR	0	0.082	0.044	15.186	0.044	0.044	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.047	-0.036	18.998	0.002	0.002	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.058	0.043	21.554	0.005	0.005	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.011	0.004	24.361	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.044	0.028	23.862	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.027	0.012	29.280	0.004	0.004	0.000	0.000	0.000	0.000
105	A	108	SER	0	-0.027	-0.004	31.810	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.032	0.016	31.446	0.004	0.004	0.000	0.000	0.000	0.000
107	A	110	GLY	0	-0.035	-0.014	33.638	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.007	-0.008	35.176	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.760	0.857	36.075	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	GLN	0	0.049	0.010	33.030	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.028	0.023	31.387	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.879	-0.925	33.861	0.034	0.034	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.021	0.005	32.517	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.878	-0.938	34.611	0.066	0.066	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.106	-0.056	37.824	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.038	0.005	39.077	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.890	-0.922	40.061	0.019	0.019	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.013	-0.029	37.283	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	MET	0	-0.031	-0.006	33.765	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.886	-0.943	35.995	0.031	0.031	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.037	-0.015	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.036	-0.031	31.659	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.051	0.022	33.409	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.850	0.903	34.300	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.053	-0.045	33.783	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.002	-0.001	28.010	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.084	0.046	31.302	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.768	0.893	33.793	0.015	0.015	0.000	0.000	0.000	0.000
129	A	132	MET	0	-0.042	-0.021	27.426	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	133	HIS	0	-0.004	-0.004	26.472	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	134	GLN	0	-0.045	-0.007	30.108	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.054	-0.064	29.659	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	GLY	0	-0.018	-0.010	27.418	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.932	0.957	27.116	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.757	0.874	29.443	0.042	0.042	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.042	-0.019	26.749	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.003	0.002	23.031	0.007	0.007	0.000	0.000	0.000	0.000
138	A	141	PHE	0	-0.067	-0.034	19.489	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.040	-0.030	20.259	0.021	0.021	0.000	0.000	0.000	0.000
140	A	143	HIS	0	-0.023	-0.011	16.379	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.708	0.844	14.872	0.164	0.164	0.000	0.000	0.000	0.000
142	A	145	PRO	0	-0.009	0.006	11.788	0.024	0.024	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.006	-0.002	14.420	0.005	0.005	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.056	-0.028	15.557	0.040	0.040	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.081	0.032	15.195	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	149	LEU	0	0.022	-0.001	14.076	0.073	0.073	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.039	-0.018	8.631	0.101	0.101	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.741	-0.841	8.013	0.566	0.566	0.000	0.000	0.000	0.000
149	A	152	TYR	0	0.038	0.006	9.114	0.325	0.325	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.009	0.014	11.638	0.019	0.019	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.012	-0.006	10.492	0.176	0.176	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.820	-0.895	4.983	2.018	2.076	-0.001	0.000	-0.056	0.000
153	A	156	PRO	0	-0.011	0.001	6.378	0.974	0.974	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.773	0.862	8.186	-0.774	-0.774	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.923	0.951	6.658	-1.296	-1.296	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.012	0.009	2.721	-0.940	-0.263	0.287	-0.260	-0.703	0.000
157	A	160	PHE	0	0.006	-0.021	5.653	-0.543	-0.543	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.799	-0.855	9.171	0.665	0.665	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.883	-0.947	7.159	1.073	1.073	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.058	-0.024	7.538	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.026	-0.002	8.561	-0.144	-0.144	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.064	-0.033	10.754	-0.117	-0.117	0.000	0.000	0.000	0.000
163	A	166	ILE	0	0.005	0.012	11.111	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.003	0.001	14.218	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.046	0.020	17.734	0.015	0.015	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.017	-0.006	19.006	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.004	0.001	18.551	0.004	0.004	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.855	0.914	11.669	-1.025	-1.025	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.002	0.010	17.272	0.034	0.034	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.003	0.000	19.555	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.034	0.018	12.993	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.010	0.008	12.686	0.033	0.033	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.802	0.888	16.471	-0.335	-0.335	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.019	0.007	19.707	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.030	-0.025	13.585	0.028	0.028	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.819	-0.904	16.265	0.671	0.671	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.821	-0.899	18.249	0.297	0.297	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.009	0.014	17.555	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	182	ILE	0	-0.029	-0.021	14.569	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.014	0.005	17.997	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.014	0.014	21.253	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.012	-0.001	18.162	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.068	-0.070	18.501	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.053	-0.010	21.095	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	188	HIS	0	-0.037	-0.017	23.968	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	189	TRP	0	-0.090	-0.059	19.830	0.002	0.002	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.841	0.899	23.125	-0.119	-0.119	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.898	-0.930	20.396	0.173	0.173	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.905	-0.944	24.376	0.072	0.072	0.000	0.000	0.000	0.000
190	A	193	PHE	0	-0.004	0.002	21.644	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.005	0.002	27.244	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.037	-0.010	22.470	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.041	-0.017	24.458	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.814	0.922	22.775	0.091	0.091	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.024	0.006	21.032	0.005	0.005	0.000	0.000	0.000	0.000
196	A	199	HIS	0	-0.010	-0.043	22.155	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	200	GLY	0	-0.027	-0.002	19.237	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.841	-0.921	18.846	0.178	0.178	0.000	0.000	0.000	0.000
199	A	202	CYS	0	0.004	0.039	20.802	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.011	-0.001	21.830	0.011	0.011	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.030	-0.006	25.586	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.026	0.005	25.549	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	206	ASN	0	-0.106	-0.048	21.327	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.018	-0.003	25.702	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.036	-0.012	29.359	0.004	0.004	0.000	0.000	0.000	0.000
206	A	209	TRP	0	0.088	0.034	32.526	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.795	0.871	36.274	0.023	0.023	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.829	-0.880	38.900	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.086	0.050	39.103	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.017	0.018	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	MET	0	-0.067	-0.034	32.725	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	215	PHE	0	0.042	0.033	27.513	0.004	0.004	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.046	-0.037	25.966	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.823	-0.905	20.890	-0.113	-0.113	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.060	0.040	21.791	0.015	0.015	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.710	-0.827	16.405	-0.267	-0.267	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.760	-0.863	14.254	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.006	0.028	16.819	0.038	0.038	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.751	0.845	11.293	-0.175	-0.175	0.000	0.000	0.000	0.000
220	A	223	ASN	0	0.018	0.009	18.280	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.001	-0.011	19.175	0.028	0.028	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.050	0.040	21.424	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.076	0.035	24.396	0.004	0.004	0.000	0.000	0.000	0.000
224	A	227	VAL	0	0.051	0.006	25.135	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	GLN	0	-0.065	-0.027	20.150	0.031	0.031	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.755	-0.863	23.462	0.052	0.052	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.030	0.005	25.421	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	231	TRP	0	0.026	-0.012	21.156	0.005	0.005	0.000	0.000	0.000	0.000
229	A	232	MET	0	-0.101	-0.032	21.636	0.019	0.019	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.005	-0.007	26.053	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.034	0.008	29.512	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	235	ASN	0	-0.045	-0.032	30.459	0.010	0.010	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.058	0.033	32.922	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.830	-0.903	35.049	0.102	0.102	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.864	0.909	36.064	-0.101	-0.101	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.023	-0.016	37.075	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.843	-0.917	37.832	0.064	0.064	0.000	0.000	0.000	0.000
238	A	241	GLN	0	-0.014	-0.013	32.016	0.003	0.003	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.786	0.867	35.664	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	243	MET	0	0.016	0.013	37.807	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.010	0.000	34.845	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.010	0.004	32.402	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.836	-0.890	35.435	0.056	0.056	0.000	0.000	0.000	0.000
244	A	247	THR	0	-0.012	-0.014	38.800	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.033	-0.025	32.602	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.030	-0.011	34.549	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.915	-0.953	36.653	0.030	0.030	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.020	-0.008	37.822	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	252	TYR	0	-0.079	-0.056	30.288	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.815	-0.932	36.251	0.029	0.029	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.878	-0.883	38.751	0.002	0.002	0.000	0.000	0.000	0.000
252	A	255	PHE	0	-0.098	-0.059	36.515	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.076	-0.052	33.621	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.903	-0.927	35.666	0.030	0.030	0.000	0.000	0.000	0.000
255	A	258	PHE	0	-0.021	-0.024	30.320	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.836	-0.914	31.848	0.073	0.073	0.000	0.000	0.000	0.000
257	A	260	THR	0	0.011	-0.005	32.289	0.008	0.008	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.011	-0.007	32.602	0.009	0.009	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.807	-0.929	27.896	0.093	0.093	0.000	0.000	0.000	0.000
260	A	263	ILE	0	-0.008	0.002	28.076	0.015	0.015	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.022	-0.005	29.154	0.011	0.011	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.006	-0.008	24.071	0.019	0.019	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.006	0.001	23.810	0.024	0.024	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.768	-0.847	23.956	0.237	0.237	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.001	-0.006	21.575	0.036	0.036	0.000	0.000	0.000	0.000
266	A	269	LEU	0	0.006	0.009	19.516	0.051	0.051	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.802	0.887	19.162	-0.189	-0.189	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.009	0.004	19.284	0.041	0.041	0.000	0.000	0.000	0.000
269	A	272	MET	0	-0.017	-0.011	15.618	0.088	0.088	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.834	0.901	14.639	-0.119	-0.119	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.019	-0.012	15.384	0.044	0.044	0.000	0.000	0.000	0.000
272	A	275	VAL	0	-0.017	-0.007	12.306	0.065	0.065	0.000	0.000	0.000	0.000
273	A	276	TYR	0	-0.024	-0.034	8.613	0.226	0.226	0.000	0.000	0.000	0.000
274	A	277	TYR	0	-0.004	0.002	10.645	0.124	0.124	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.009	-0.001	11.612	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	279	ALA	0	0.035	0.015	6.655	0.053	0.053	0.000	0.000	0.000	0.000
277	A	280	TRP	0	-0.031	-0.022	7.383	0.200	0.200	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.005	0.003	9.478	-0.242	-0.242	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.060	-0.019	7.390	-0.160	-0.160	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.802	0.884	1.986	-17.484	-19.315	8.816	-2.961	-4.024	0.036
281	A	284	ARG	1	0.829	0.885	6.203	-0.924	-0.924	0.000	0.000	0.000	0.000
282	A	285	TRP	0	-0.009	0.001	9.360	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.001	0.002	9.194	0.024	0.024	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.802	-0.886	11.036	-0.319	-0.319	0.000	0.000	0.000	0.000
285	A	288	PRO	0	0.004	-0.009	13.423	0.095	0.095	0.000	0.000	0.000	0.000
286	A	289	ALA	0	-0.041	-0.015	16.928	0.047	0.047	0.000	0.000	0.000	0.000
287	A	290	PHE	0	0.027	0.010	13.374	0.031	0.031	0.000	0.000	0.000	0.000
288	A	291	PRO	0	0.015	0.010	14.628	0.036	0.036	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.878	0.949	17.212	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	293	ASN	0	-0.066	-0.051	19.543	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	294	PHE	0	0.029	0.031	15.926	0.012	0.012	0.000	0.000	0.000	0.000
292	A	295	PRO	0	0.033	0.017	17.966	0.046	0.046	0.000	0.000	0.000	0.000
293	A	296	TRP	0	0.028	0.003	17.701	0.029	0.029	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.001	0.015	13.115	0.022	0.022	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.019	-0.005	15.870	0.062	0.062	0.000	0.000	0.000	0.000
296	A	299	GLY	0	-0.018	0.000	17.516	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.915	-0.978	19.900	0.320	0.320	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.803	-0.886	21.453	0.254	0.254	0.000	0.000	0.000	0.000
299	A	302	TYR	0	-0.004	0.004	15.501	-0.041	-0.041	0.000	0.000	0.000	0.000
300	A	303	TRP	0	0.048	0.003	12.087	0.019	0.019	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.022	0.008	18.980	0.012	0.012	0.000	0.000	0.000	0.000
302	A	305	ARG	1	0.837	0.894	22.547	-0.255	-0.255	0.000	0.000	0.000	0.000
303	A	306	GLN	0	0.009	0.027	16.730	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	307	THR	0	-0.010	-0.022	20.016	0.021	0.021	0.000	0.000	0.000	0.000
305	A	308	ALA	0	-0.006	-0.004	20.872	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	309	THR	0	-0.010	-0.020	21.404	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.003	-0.007	15.161	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	311	ILE	0	0.022	0.013	21.097	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.834	-0.906	24.324	0.211	0.211	0.000	0.000	0.000	0.000
310	A	313	GLN	0	-0.019	-0.017	22.347	-0.015	-0.015	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.050	0.017	22.982	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.763	0.879	24.576	-0.244	-0.244	0.000	0.000	0.000	0.000
313	A	316	VAL	0	-0.024	-0.008	26.983	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	317	LEU	0	-0.027	-0.001	22.559	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.072	-0.044	27.144	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.920	-0.946	30.298	0.126	0.126	0.000	0.000	0.000	0.000
317	A	320	PRO	0	0.011	0.007	34.101	0.004	0.004	0.000	0.000	0.000	0.000
318	A	321	PRO	0	0.018	0.008	35.106	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	322	LEU	0	-0.066	-0.041	38.331	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	323	GLN	0	0.034	0.005	40.163	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.054	-0.026	43.082	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	325	THR	0	-0.018	-0.007	42.347	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	326	PRO	0	-0.016	-0.009	43.278	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	327	MET	0	0.020	0.021	44.268	0.002	0.002	0.000	0.000	0.000	0.000
325	A	328	TYR	0	-0.009	0.001	44.489	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)