FMO DATABASE

FMODB ID: KG873

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2901495.019717
FMO2-HF: Nuclear repulsion	2811760.889295
FMO2-HF: Total energy	-89734.130423
FMO2-MP2: Total energy	-89999.720793

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.
-22.258	-13.02	9.925	-6.369	-12.795	-0.038

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 : -0.027 / q_NPA : -0.002

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	0.823	0.893	3.855	1.920	3.687	-0.009	-0.805	-0.953	0.004
4	A	4	ILE	0	0.018	0.011	5.638	0.262	0.262	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.001	-0.007	7.935	0.114	0.114	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.032	-0.018	11.736	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.026	0.007	14.562	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.058	0.015	18.205	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.009	-0.003	19.977	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.065	-0.030	23.104	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.005	0.009	24.981	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.013	-0.021	23.657	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.825	-0.913	23.189	0.114	0.114	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.019	-0.001	21.854	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.018	-0.014	18.639	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.022	-0.005	18.606	0.045	0.045	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.043	-0.050	19.625	0.059	0.059	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.034	-0.018	15.195	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.024	0.012	12.912	0.074	0.074	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.851	0.913	15.113	-0.258	-0.258	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.842	0.923	15.648	-0.310	-0.310	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.014	-0.015	8.073	-0.129	-0.129	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.047	-0.013	11.134	0.246	0.246	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.844	-0.909	12.557	0.479	0.479	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.047	0.015	9.449	0.032	0.032	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.024	-0.032	7.694	0.321	0.321	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.839	0.906	8.194	-0.770	-0.770	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.916	-0.926	10.945	0.462	0.462	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.796	0.907	5.328	-1.187	-1.187	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.003	-0.002	2.584	-1.141	0.067	0.815	-0.538	-1.486	-0.007
31	A	31	GLU	-1	-0.899	-0.941	6.158	0.797	0.797	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.895	0.935	8.353	-0.372	-0.372	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.025	-0.035	10.910	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.014	0.027	2.872	-2.476	-2.935	3.965	-0.818	-2.688	0.003
35	A	35	TYR	0	0.030	0.012	7.112	-0.514	-0.514	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.028	0.043	3.122	-0.975	-0.043	0.757	-0.450	-1.239	0.003
37	A	37	GLU	-1	-0.821	-0.890	4.271	-2.800	-2.644	0.002	-0.042	-0.116	0.000
38	A	38	LEU	0	-0.007	0.006	6.257	-0.428	-0.428	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.015	0.004	9.259	0.032	0.032	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.000	-0.011	12.382	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.012	-0.001	15.651	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.004	-0.006	18.830	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.024	0.003	21.718	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.000	-0.026	24.664	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.076	0.030	28.049	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.949	0.982	28.963	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.865	-0.920	30.523	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.061	0.033	26.407	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.000	0.001	30.060	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.020	-0.021	32.213	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.003	0.010	32.247	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.005	34.794	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.825	-0.887	35.035	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.013	0.006	35.187	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.020	-0.023	27.761	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.820	-0.890	30.959	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.028	0.011	31.387	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.794	0.888	28.566	0.031	0.031	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.850	0.924	26.845	0.107	0.107	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.842	0.912	26.273	0.073	0.073	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.027	-0.006	25.461	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.021	-0.010	22.378	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.055	0.031	21.665	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.060	-0.022	22.289	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.019	-0.003	20.203	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.014	0.014	17.687	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.907	0.944	17.533	0.220	0.220	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.094	-0.029	19.391	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.013	-0.005	13.891	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.791	-0.900	14.230	-0.542	-0.542	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.824	0.900	14.944	0.198	0.198	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.054	-0.014	14.621	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.002	0.006	11.384	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.036	-0.018	9.705	-0.329	-0.329	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.812	-0.917	6.044	-4.477	-4.477	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.032	-0.004	7.826	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.005	0.006	10.100	0.141	0.141	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.028	0.015	13.169	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.034	0.010	15.423	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.040	0.023	17.497	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.002	0.001	18.851	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.070	0.045	22.200	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.038	0.005	24.365	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.007	-0.008	22.809	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.006	0.010	19.848	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.057	-0.008	24.087	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.001	-0.003	25.635	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.010	0.002	17.784	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.792	-0.881	22.535	-0.166	-0.166	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.806	-0.905	24.701	-0.159	-0.159	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.039	-0.018	20.903	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.019	-0.009	17.810	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.733	0.854	21.532	0.135	0.135	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.828	-0.900	23.428	-0.238	-0.238	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.036	-0.011	17.221	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.111	-0.055	17.805	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.019	-0.011	12.453	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.008	0.001	11.938	0.097	0.097	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.001	0.015	13.113	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.012	0.000	12.154	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.026	-0.021	15.121	0.057	0.057	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.012	-0.005	18.116	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.011	0.012	19.364	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.801	-0.878	19.093	-0.122	-0.122	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	0.013	16.435	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.011	-0.015	18.016	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.034	0.022	21.234	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.868	-0.900	15.769	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.816	-0.913	17.530	0.156	0.156	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.000	-0.003	20.227	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.014	-0.010	23.389	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.841	0.917	15.505	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.753	0.855	20.423	-0.128	-0.128	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.043	-0.006	23.740	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.012	-0.006	26.574	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.778	0.883	26.483	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.795	0.903	30.878	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.020	-0.019	28.292	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.014	0.016	31.742	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.026	-0.005	28.623	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.013	-0.006	30.566	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.006	-0.016	29.966	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.031	0.008	30.859	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.882	0.916	33.095	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.016	0.011	32.363	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.054	-0.035	28.007	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.059	0.011	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.004	-0.028	33.922	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.014	0.012	30.388	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.868	-0.933	31.766	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.010	-0.021	26.286	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.036	-0.016	23.935	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.042	0.021	28.555	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.846	0.909	30.950	0.065	0.065	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.050	-0.040	25.848	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.007	-0.008	25.273	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.833	-0.909	27.692	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.829	-0.905	29.630	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.754	0.879	23.125	0.096	0.096	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.057	-0.016	27.466	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.067	-0.038	26.403	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.841	-0.901	30.982	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.042	-0.042	30.462	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.040	0.044	33.313	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.008	-0.025	34.350	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.003	0.013	36.123	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.045	0.017	39.284	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.851	-0.944	41.584	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.947	-0.956	42.864	0.031	0.031	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.671	-0.805	40.729	0.033	0.033	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.793	0.873	37.861	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.854	-0.911	38.560	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.764	-0.865	40.434	0.051	0.051	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.012	-0.003	33.692	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.008	-0.010	35.830	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.739	0.833	36.774	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.012	0.000	36.011	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.031	-0.015	31.885	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.033	-0.021	33.136	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.847	-0.905	35.918	0.051	0.051	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.832	-0.891	36.884	0.070	0.070	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.029	-0.013	31.574	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.024	0.023	31.365	0.012	0.012	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.072	-0.029	32.456	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.020	-0.006	31.602	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.037	-0.016	32.452	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.014	-0.005	30.997	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.838	0.921	35.158	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.006	-0.016	38.521	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.812	0.898	30.961	-0.127	-0.127	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.817	-0.902	36.122	0.067	0.067	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.027	-0.009	38.686	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.018	0.005	33.347	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.008	0.006	34.065	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.876	0.917	36.072	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.027	0.004	36.862	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.018	-0.003	32.014	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.790	-0.871	35.404	0.061	0.061	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.814	0.905	38.124	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.027	-0.047	37.665	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.864	0.953	34.707	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-1.007	-1.010	37.966	0.027	0.027	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.013	-0.008	41.631	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.902	-0.962	39.645	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.016	0.014	38.511	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.040	-0.013	33.690	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.771	-0.896	31.060	0.027	0.027	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.001	-0.011	28.970	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.007	-0.004	28.647	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.012	0.008	25.257	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.008	0.001	25.125	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.051	0.015	25.311	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.134	-0.070	26.176	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.029	-0.011	22.273	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.837	-0.897	24.920	0.148	0.148	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.029	0.008	28.269	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.031	0.023	23.998	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.025	0.006	25.729	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.002	0.015	27.923	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.014	28.441	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.802	0.879	24.740	-0.156	-0.156	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.045	-0.010	23.477	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.006	0.013	25.903	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.841	-0.901	28.720	0.129	0.129	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.005	-0.006	30.354	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.106	-0.084	31.404	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.038	-0.009	31.017	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.777	-0.854	24.575	0.119	0.119	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.017	-0.004	24.978	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.007	-0.001	22.258	0.018	0.018	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.750	-0.865	20.876	0.215	0.215	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.029	0.008	20.508	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.016	0.011	18.948	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.906	-0.952	16.223	0.413	0.413	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.067	0.037	15.528	0.059	0.059	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.033	-0.004	15.026	0.043	0.043	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.021	0.002	10.343	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.826	0.881	11.048	-0.274	-0.274	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.858	0.912	10.559	0.232	0.232	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	-0.020	9.640	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.019	0.008	6.144	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.857	-0.900	5.937	1.401	1.401	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.010	-0.005	6.522	-0.201	-0.201	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.017	0.007	3.178	-1.029	-0.616	0.023	-0.093	-0.343	0.000
225	A	225	SER	0	-0.020	-0.046	2.478	-5.783	-2.680	4.036	-3.118	-4.022	-0.025
226	A	226	GLU	-1	-1.038	-1.005	2.966	-5.437	-3.319	0.336	-0.505	-1.948	-0.016

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