FMO DATABASE

FMODB ID: R8MN8

Calculation Name: 2ZSK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZSK

Chain ID: A

ChEMBL ID:

UniProt ID: O59384

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2891575.483605
FMO2-HF: Nuclear repulsion	2801843.510749
FMO2-HF: Total energy	-89731.972857
FMO2-MP2: Total energy	-89997.674069

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.
-18.062	-9.997	9.235	-5.544	-11.754	-0.029

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 : -0.019 / 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	3	LYS	1	0.917	0.965	3.654	2.057	4.130	-0.003	-0.982	-1.087	0.005
4	A	4	ILE	0	0.035	0.020	5.678	0.287	0.287	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.016	0.005	7.876	0.146	0.146	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.014	-0.004	11.573	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.009	0.002	14.398	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.070	0.015	18.047	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.006	0.000	20.147	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.074	-0.021	23.023	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.019	-0.008	24.887	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.017	-0.020	23.550	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.814	-0.904	23.271	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.005	-0.008	21.999	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.020	-0.002	18.139	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.044	-0.022	18.794	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.071	-0.069	19.910	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.029	-0.015	15.241	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.021	0.015	13.481	0.067	0.067	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.943	0.977	15.271	-0.164	-0.164	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.855	0.941	15.831	-0.191	-0.191	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.005	-0.033	8.295	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.062	-0.028	11.187	0.190	0.190	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.923	-0.982	12.418	0.368	0.368	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.052	0.023	9.327	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.000	-0.007	7.855	0.217	0.217	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.827	0.905	8.491	-0.575	-0.575	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.910	-0.936	11.154	0.302	0.302	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.915	0.993	5.308	-0.213	-0.213	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.023	-0.021	2.770	-0.828	0.095	0.263	-0.315	-0.871	-0.003
31	A	31	GLU	-1	-0.910	-0.944	6.594	0.917	0.917	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.912	0.949	8.860	-0.416	-0.416	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.040	-0.048	10.840	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.010	0.020	2.761	-2.034	-2.806	4.348	-0.890	-2.686	0.005
35	A	35	TYR	0	0.013	0.010	7.448	-0.415	-0.415	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.024	0.043	3.345	-0.743	0.081	0.398	-0.299	-0.922	0.002
37	A	37	GLU	-1	-0.882	-0.933	4.577	-2.628	-2.518	0.001	-0.029	-0.082	0.000
38	A	38	LEU	0	-0.012	-0.005	6.333	-0.412	-0.412	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.037	-0.013	9.071	0.043	0.043	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.002	-0.008	12.086	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.012	0.011	15.340	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.020	-0.013	18.545	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.010	0.007	21.409	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.056	0.010	24.392	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.070	0.027	27.561	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.987	1.010	28.861	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.966	-0.985	30.717	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.006	0.002	26.581	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.003	-0.013	30.191	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.034	-0.020	32.173	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.025	0.029	31.955	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.004	-0.006	35.042	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.914	-0.959	35.172	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.020	0.011	35.428	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.021	-0.029	27.720	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.916	-0.945	31.118	-0.130	-0.130	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.054	0.032	31.953	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.775	0.890	28.578	0.063	0.063	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.966	0.989	26.835	0.124	0.124	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.998	1.003	26.304	0.112	0.112	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.021	-0.001	25.338	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.013	-0.003	22.504	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.060	0.037	21.663	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.086	-0.036	21.919	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.025	0.010	20.113	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.027	0.016	17.627	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	67	LYS	1	1.017	0.998	17.271	0.224	0.224	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.096	-0.037	18.508	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.004	-0.014	13.844	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.836	-0.924	13.948	-0.656	-0.656	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.876	0.938	14.382	0.239	0.239	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.069	-0.022	14.269	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.012	-0.004	10.709	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.051	-0.017	9.509	-0.380	-0.380	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.822	-0.922	5.905	-4.333	-4.333	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.015	-0.010	7.709	0.089	0.089	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.027	0.025	9.962	0.121	0.121	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.023	0.011	12.997	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.019	0.013	15.167	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.045	0.023	17.292	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.003	-0.020	18.781	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.044	0.024	22.162	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.032	0.012	24.695	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.029	0.009	23.040	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.013	-0.001	20.177	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.072	-0.019	24.370	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.025	-0.009	25.709	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.017	-0.003	18.262	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.830	-0.899	22.851	-0.187	-0.187	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.941	-1.018	24.780	-0.170	-0.170	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.035	-0.028	20.732	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.060	-0.005	17.347	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.835	0.963	21.037	0.167	0.167	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.975	-0.984	23.294	-0.241	-0.241	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.077	-0.023	16.980	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.042	-0.002	17.919	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.026	-0.018	12.312	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.049	-0.017	11.839	0.084	0.084	0.000	0.000	0.000	0.000
99	A	99	MET	0	0.001	0.017	13.327	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.027	0.007	12.074	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.019	0.006	15.096	0.051	0.051	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.008	0.000	18.324	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.022	0.003	19.411	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.893	-0.956	19.050	-0.180	-0.180	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.026	-0.010	16.762	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.022	-0.007	18.387	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.046	0.019	21.438	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.885	-0.917	16.529	-0.159	-0.159	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.841	-0.938	17.723	0.036	0.036	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.024	-0.018	20.254	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.034	-0.017	23.515	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.911	0.965	15.883	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.730	0.843	20.415	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.058	-0.020	23.842	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.001	0.018	26.723	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.823	0.884	27.023	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.890	0.964	30.797	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.012	-0.007	28.378	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.037	0.018	31.795	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.024	-0.007	29.128	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.026	-0.014	30.848	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.012	-0.017	30.211	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.026	0.016	31.380	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.923	0.927	33.543	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.012	0.002	32.345	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.028	-0.017	28.762	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.080	0.005	31.452	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.004	-0.018	34.074	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.012	0.012	30.930	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.855	-0.928	32.374	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.004	-0.011	26.558	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.020	0.015	24.255	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.061	0.016	29.198	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.905	0.954	31.780	0.084	0.084	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.057	-0.053	26.042	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.029	-0.017	25.841	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.842	-0.921	28.300	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.929	-0.949	29.821	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.843	0.929	22.702	0.145	0.145	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.062	-0.021	27.979	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.075	-0.033	26.410	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.911	-0.946	30.969	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.058	-0.046	30.888	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.040	0.046	33.699	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.023	-0.034	34.947	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.016	0.015	36.472	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.070	0.051	39.684	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.876	-0.965	42.225	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.986	-0.989	43.375	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.717	-0.868	40.928	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.801	0.901	38.203	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.859	-0.912	39.050	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.764	-0.850	41.056	0.023	0.023	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.013	-0.007	34.130	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.041	0.005	36.265	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.768	0.866	37.175	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.013	0.005	36.033	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.033	-0.018	31.964	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.049	-0.029	34.175	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.911	-0.972	36.112	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.889	-0.924	37.315	0.040	0.040	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.021	-0.014	31.689	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.056	0.056	31.832	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.098	-0.052	32.774	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.039	-0.012	31.949	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.048	-0.018	32.846	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.039	-0.002	31.546	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.931	0.968	35.586	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.053	-0.039	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.974	0.988	32.140	-0.080	-0.080	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.895	-0.955	36.376	0.040	0.040	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.001	-0.011	38.383	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.019	0.006	33.475	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.014	0.011	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.933	0.966	36.308	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.038	0.008	36.315	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.029	-0.008	32.067	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.783	-0.868	35.674	0.031	0.031	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.871	0.947	38.156	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.042	-0.060	37.611	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.934	0.991	35.112	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-1.008	-1.008	37.995	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.032	0.004	41.522	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.976	-1.005	39.455	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.039	0.032	38.778	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.059	-0.006	33.920	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.798	-0.903	31.459	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.019	-0.017	29.209	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.020	-0.001	28.774	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.016	0.008	25.820	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.025	-0.004	25.335	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.030	0.003	25.540	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.075	-0.032	26.241	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.041	0.008	22.578	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.876	-0.940	25.130	0.078	0.078	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.021	-0.006	28.545	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.019	0.026	23.872	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.037	-0.021	25.637	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.045	-0.023	27.783	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	-0.007	28.531	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.848	0.923	25.029	-0.111	-0.111	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.084	0.014	24.015	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.037	-0.007	26.122	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.879	-0.930	28.803	0.084	0.084	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.039	-0.019	30.401	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.121	-0.082	31.610	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.065	-0.011	30.736	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.785	-0.882	24.768	0.058	0.058	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.023	-0.003	24.816	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.012	-0.003	22.420	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.748	-0.860	20.761	0.118	0.118	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.036	0.014	20.377	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.032	0.008	19.196	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.918	-0.953	16.239	0.229	0.229	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.045	0.020	15.596	0.035	0.035	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.031	0.008	15.442	0.026	0.026	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.037	-0.005	10.108	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.879	0.918	11.287	-0.155	-0.155	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.895	0.959	10.619	0.236	0.236	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.041	-0.020	9.601	-0.084	-0.084	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.010	-0.006	6.056	-0.111	-0.111	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.945	-0.953	5.997	0.380	0.380	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.003	-0.026	6.580	-0.188	-0.188	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.056	-0.019	3.886	-0.703	-0.488	0.000	-0.035	-0.180	0.000
225	A	225	SER	0	-0.056	-0.056	2.360	-4.471	-1.419	3.968	-2.897	-4.123	-0.021
226	A	226	GLU	-1	-1.016	-0.986	2.987	-3.971	-2.331	0.260	-0.097	-1.803	-0.017

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