FMO DATABASE

FMODB ID: YY2L2

Calculation Name: 2Z84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z84

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CZP0

Base Structure: X-ray

Registration Date: 2023-06-21

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	210
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2372695.075884
FMO2-HF: Nuclear repulsion	2291487.756752
FMO2-HF: Total energy	-81207.319133
FMO2-MP2: Total energy	-81439.395132

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
0.52	2.056	-0.022	-0.773	-0.741	0

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.018

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].
3	A	9	LEU	0	-0.031	-0.008	3.830	0.386	1.922	-0.022	-0.773	-0.741
4	A	10	GLU	-1	-0.944	-0.966	6.604	0.274	0.274	0.000	0.000	0.000
5	A	11	LEU	0	-0.002	0.008	8.421	0.059	0.059	0.000	0.000	0.000
6	A	12	LEU	0	-0.002	0.002	11.933	0.051	0.051	0.000	0.000	0.000
7	A	13	LYS	1	0.975	0.991	14.803	0.173	0.173	0.000	0.000	0.000
8	A	14	ASP	-1	-0.809	-0.877	17.452	-0.111	-0.111	0.000	0.000	0.000
9	A	15	VAL	0	0.011	-0.003	19.164	0.018	0.018	0.000	0.000	0.000
10	A	16	HIS	0	0.119	0.083	21.730	0.000	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.042	-0.019	23.059	0.010	0.010	0.000	0.000	0.000
12	A	18	GLY	0	0.014	0.002	25.772	0.000	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.016	0.006	27.983	0.004	0.004	0.000	0.000	0.000
14	A	20	PRO	0	-0.014	0.011	30.167	0.002	0.002	0.000	0.000	0.000
15	A	21	VAL	0	0.013	0.007	33.939	-0.004	-0.004	0.000	0.000	0.000
16	A	22	PRO	0	-0.012	-0.014	35.611	0.002	0.002	0.000	0.000	0.000
17	A	23	CYS	0	-0.052	-0.018	37.741	0.002	0.002	0.000	0.000	0.000
18	A	24	HIS	0	0.003	-0.009	40.800	0.001	0.001	0.000	0.000	0.000
19	A	25	ASP	-1	-0.916	-0.964	43.373	-0.031	-0.031	0.000	0.000	0.000
20	A	26	PRO	0	-0.072	-0.026	40.038	-0.001	-0.001	0.000	0.000	0.000
21	A	27	ALA	0	0.046	0.031	42.761	0.001	0.001	0.000	0.000	0.000
22	A	28	ARG	1	0.809	0.887	41.968	0.046	0.046	0.000	0.000	0.000
23	A	29	LEU	0	-0.007	-0.014	34.946	-0.002	-0.002	0.000	0.000	0.000
24	A	30	ALA	0	-0.016	0.002	35.768	0.002	0.002	0.000	0.000	0.000
25	A	31	LEU	0	0.014	-0.007	30.405	-0.003	-0.003	0.000	0.000	0.000
26	A	32	LEU	0	-0.009	0.013	25.537	0.002	0.002	0.000	0.000	0.000
27	A	33	SER	0	0.012	0.017	28.021	0.000	0.000	0.000	0.000	0.000
28	A	34	GLY	0	0.006	0.005	24.284	-0.008	-0.008	0.000	0.000	0.000
29	A	35	HIS	1	0.781	0.854	19.608	0.125	0.125	0.000	0.000	0.000
30	A	36	TYR	0	0.022	-0.017	19.600	-0.011	-0.011	0.000	0.000	0.000
31	A	37	LEU	0	-0.029	-0.017	13.164	0.017	0.017	0.000	0.000	0.000
32	A	38	TYR	0	-0.026	-0.056	16.649	0.002	0.002	0.000	0.000	0.000
33	A	39	TYR	0	0.047	0.016	13.103	-0.028	-0.028	0.000	0.000	0.000
34	A	40	HIS	0	-0.043	-0.036	15.235	0.027	0.027	0.000	0.000	0.000
35	A	41	TYR	0	0.000	-0.002	16.714	-0.028	-0.028	0.000	0.000	0.000
36	A	42	GLY	0	-0.006	-0.010	15.597	0.006	0.006	0.000	0.000	0.000
37	A	43	CYS	0	-0.094	-0.012	12.617	-0.033	-0.033	0.000	0.000	0.000
38	A	44	ASP	-1	-0.822	-0.912	10.000	-0.652	-0.652	0.000	0.000	0.000
39	A	45	GLY	0	-0.018	-0.005	10.569	-0.096	-0.096	0.000	0.000	0.000
40	A	46	LEU	0	-0.055	-0.016	12.154	0.072	0.072	0.000	0.000	0.000
41	A	47	ASP	-1	-0.800	-0.896	15.455	-0.207	-0.207	0.000	0.000	0.000
42	A	48	ASP	-1	-0.731	-0.863	18.487	-0.273	-0.273	0.000	0.000	0.000
43	A	49	ARG	1	0.850	0.909	20.821	0.204	0.204	0.000	0.000	0.000
44	A	50	GLY	0	-0.040	-0.016	22.972	0.008	0.008	0.000	0.000	0.000
45	A	51	TRP	0	-0.018	-0.002	21.384	0.007	0.007	0.000	0.000	0.000
46	A	52	GLY	0	0.030	0.000	21.932	0.002	0.002	0.000	0.000	0.000
47	A	53	CYM	-1	-0.802	-0.842	22.201	-0.177	-0.177	0.000	0.000	0.000
48	A	54	GLY	0	0.064	0.034	23.610	-0.005	-0.005	0.000	0.000	0.000
49	A	55	TYR	0	-0.040	-0.042	20.644	-0.006	-0.006	0.000	0.000	0.000
50	A	56	ARG	1	0.722	0.847	14.872	0.385	0.385	0.000	0.000	0.000
51	A	57	THR	0	0.018	0.003	20.089	-0.007	-0.007	0.000	0.000	0.000
52	A	58	LEU	0	0.033	0.015	22.032	0.001	0.001	0.000	0.000	0.000
53	A	59	GLN	0	-0.015	-0.017	15.270	0.016	0.016	0.000	0.000	0.000
54	A	60	THR	0	-0.008	-0.011	18.655	-0.015	-0.015	0.000	0.000	0.000
55	A	61	LEU	0	-0.055	-0.009	19.893	0.007	0.007	0.000	0.000	0.000
56	A	62	CYS	0	-0.012	-0.004	19.042	0.012	0.012	0.000	0.000	0.000
57	A	63	SER	0	-0.046	-0.017	16.867	-0.002	-0.002	0.000	0.000	0.000
58	A	64	TRP	0	-0.061	0.008	18.304	0.004	0.004	0.000	0.000	0.000
59	A	65	PRO	0	0.033	0.010	21.544	-0.002	-0.002	0.000	0.000	0.000
60	A	66	GLY	0	0.039	-0.003	18.609	0.015	0.015	0.000	0.000	0.000
61	A	67	GLY	0	-0.040	-0.022	17.350	0.009	0.009	0.000	0.000	0.000
62	A	68	GLN	0	-0.053	-0.036	13.621	-0.015	-0.015	0.000	0.000	0.000
63	A	69	SER	0	0.090	0.028	9.892	0.007	0.007	0.000	0.000	0.000
64	A	70	SER	0	-0.049	-0.018	9.972	-0.015	-0.015	0.000	0.000	0.000
65	A	71	GLY	0	0.029	0.019	11.201	-0.020	-0.020	0.000	0.000	0.000
66	A	72	VAL	0	-0.040	-0.004	13.968	0.074	0.074	0.000	0.000	0.000
67	A	73	PRO	0	0.003	0.019	14.237	-0.086	-0.086	0.000	0.000	0.000
68	A	74	GLY	0	0.064	0.023	14.939	-0.016	-0.016	0.000	0.000	0.000
69	A	75	LEU	0	0.050	0.013	15.581	0.051	0.051	0.000	0.000	0.000
70	A	76	PRO	0	0.004	0.007	16.443	0.034	0.034	0.000	0.000	0.000
71	A	77	ALA	0	-0.035	-0.016	17.259	0.033	0.033	0.000	0.000	0.000
72	A	78	LEU	0	0.031	0.013	19.178	0.029	0.029	0.000	0.000	0.000
73	A	79	GLN	0	0.003	-0.004	21.577	0.015	0.015	0.000	0.000	0.000
74	A	80	GLY	0	-0.030	-0.020	22.396	0.019	0.019	0.000	0.000	0.000
75	A	81	ALA	0	0.019	0.019	23.266	0.016	0.016	0.000	0.000	0.000
76	A	82	LEU	0	0.023	0.002	24.917	0.014	0.014	0.000	0.000	0.000
77	A	83	GLU	-1	-0.883	-0.937	27.049	-0.122	-0.122	0.000	0.000	0.000
78	A	84	ALA	0	-0.062	-0.029	26.895	0.011	0.011	0.000	0.000	0.000
79	A	85	MET	0	-0.052	-0.015	27.184	0.008	0.008	0.000	0.000	0.000
80	A	86	GLY	0	-0.010	0.013	30.858	0.007	0.007	0.000	0.000	0.000
81	A	87	ASP	-1	-0.892	-0.949	31.056	-0.103	-0.103	0.000	0.000	0.000
82	A	88	LYS	1	0.796	0.904	29.442	0.119	0.119	0.000	0.000	0.000
83	A	89	PRO	0	0.014	0.012	31.956	0.001	0.001	0.000	0.000	0.000
84	A	90	PRO	0	0.046	0.002	30.643	-0.008	-0.008	0.000	0.000	0.000
85	A	91	GLY	0	-0.011	0.005	29.021	0.006	0.006	0.000	0.000	0.000
86	A	92	PHE	0	0.008	0.013	26.402	-0.006	-0.006	0.000	0.000	0.000
87	A	93	ARG	1	0.956	0.974	18.454	0.215	0.215	0.000	0.000	0.000
88	A	94	GLY	0	-0.046	-0.019	22.831	0.008	0.008	0.000	0.000	0.000
89	A	95	SER	0	-0.066	-0.032	23.818	0.007	0.007	0.000	0.000	0.000
90	A	96	ARG	1	0.948	0.965	23.997	0.142	0.142	0.000	0.000	0.000
91	A	97	ASN	0	-0.005	0.001	26.254	0.013	0.013	0.000	0.000	0.000
92	A	98	TRP	0	0.008	0.021	26.711	-0.016	-0.016	0.000	0.000	0.000
93	A	99	ILE	0	-0.049	-0.014	24.492	0.005	0.005	0.000	0.000	0.000
94	A	100	GLY	0	0.068	0.015	28.283	-0.002	-0.002	0.000	0.000	0.000
95	A	101	CYS	0	-0.052	-0.020	29.275	-0.007	-0.007	0.000	0.000	0.000
96	A	102	VAL	0	0.053	0.043	30.941	-0.002	-0.002	0.000	0.000	0.000
97	A	103	GLU	-1	-0.740	-0.872	28.306	-0.125	-0.125	0.000	0.000	0.000
98	A	104	ALA	0	0.009	0.001	26.501	-0.008	-0.008	0.000	0.000	0.000
99	A	105	SER	0	-0.077	-0.050	27.096	-0.004	-0.004	0.000	0.000	0.000
100	A	106	LEU	0	0.069	0.039	29.402	-0.001	-0.001	0.000	0.000	0.000
101	A	107	CYS	0	-0.051	-0.027	23.929	-0.007	-0.007	0.000	0.000	0.000
102	A	108	LEU	0	-0.036	-0.033	23.930	-0.012	-0.012	0.000	0.000	0.000
103	A	109	GLU	-1	-0.952	-0.957	25.508	-0.106	-0.106	0.000	0.000	0.000
104	A	110	HIS	0	-0.029	-0.018	23.539	0.011	0.011	0.000	0.000	0.000
105	A	111	PHE	0	-0.088	-0.058	19.813	-0.008	-0.008	0.000	0.000	0.000
106	A	112	GLY	0	0.000	0.020	21.707	-0.013	-0.013	0.000	0.000	0.000
107	A	113	GLY	0	-0.022	-0.003	22.623	-0.005	-0.005	0.000	0.000	0.000
108	A	114	PRO	0	-0.029	-0.022	22.953	0.019	0.019	0.000	0.000	0.000
109	A	115	GLN	0	0.011	0.007	26.026	-0.001	-0.001	0.000	0.000	0.000
110	A	116	GLY	0	0.068	0.019	29.552	-0.001	-0.001	0.000	0.000	0.000
111	A	117	ARG	1	0.909	0.958	30.561	0.078	0.078	0.000	0.000	0.000
112	A	118	LEU	0	0.036	0.015	32.995	-0.001	-0.001	0.000	0.000	0.000
113	A	119	CYS	0	-0.084	-0.035	35.681	0.007	0.007	0.000	0.000	0.000
114	A	120	HIS	0	0.026	0.017	37.444	-0.001	-0.001	0.000	0.000	0.000
115	A	121	LEU	0	0.020	0.014	38.489	0.004	0.004	0.000	0.000	0.000
116	A	122	PRO	0	0.044	0.022	41.274	-0.002	-0.002	0.000	0.000	0.000
117	A	123	ARG	1	0.920	0.986	43.803	0.052	0.052	0.000	0.000	0.000
118	A	124	GLY	0	-0.001	-0.008	45.842	0.002	0.002	0.000	0.000	0.000
119	A	125	VAL	0	0.008	0.003	45.824	-0.001	-0.001	0.000	0.000	0.000
120	A	126	GLY	0	0.034	0.014	43.398	-0.001	-0.001	0.000	0.000	0.000
121	A	127	LEU	0	0.013	0.004	37.529	-0.003	-0.003	0.000	0.000	0.000
122	A	128	ARG	1	0.694	0.818	41.717	0.061	0.061	0.000	0.000	0.000
123	A	129	GLY	0	0.048	0.034	44.768	0.001	0.001	0.000	0.000	0.000
124	A	130	GLU	-1	-0.913	-0.965	40.130	-0.063	-0.063	0.000	0.000	0.000
125	A	131	GLU	-1	-0.816	-0.927	40.507	-0.057	-0.057	0.000	0.000	0.000
126	A	132	GLU	-1	-0.780	-0.877	40.750	-0.048	-0.048	0.000	0.000	0.000
127	A	133	ARG	1	0.894	0.963	37.886	0.069	0.069	0.000	0.000	0.000
128	A	134	LEU	0	-0.005	-0.001	34.089	-0.003	-0.003	0.000	0.000	0.000
129	A	135	TYR	0	-0.009	-0.040	36.573	-0.003	-0.003	0.000	0.000	0.000
130	A	136	SER	0	0.000	-0.001	37.869	0.000	0.000	0.000	0.000	0.000
131	A	137	HIS	0	-0.069	-0.028	31.049	0.005	0.005	0.000	0.000	0.000
132	A	138	PHE	0	0.002	-0.010	30.145	-0.002	-0.002	0.000	0.000	0.000
133	A	139	THR	0	-0.005	0.009	33.447	0.001	0.001	0.000	0.000	0.000
134	A	140	THR	0	-0.099	-0.052	35.723	0.001	0.001	0.000	0.000	0.000
135	A	141	GLY	0	-0.005	0.002	31.371	-0.001	-0.001	0.000	0.000	0.000
136	A	142	GLY	0	-0.036	-0.017	30.173	-0.006	-0.006	0.000	0.000	0.000
137	A	143	GLY	0	0.049	0.008	27.417	0.000	0.000	0.000	0.000	0.000
138	A	144	PRO	0	-0.005	0.001	23.998	0.008	0.008	0.000	0.000	0.000
139	A	145	VAL	0	-0.018	0.011	27.256	-0.002	-0.002	0.000	0.000	0.000
140	A	146	MET	0	-0.015	0.008	26.940	-0.003	-0.003	0.000	0.000	0.000
141	A	147	VAL	0	-0.009	-0.014	28.798	0.011	0.011	0.000	0.000	0.000
142	A	148	GLY	0	0.013	-0.009	29.980	-0.008	-0.008	0.000	0.000	0.000
143	A	149	GLY	0	0.052	0.024	30.473	0.004	0.004	0.000	0.000	0.000
144	A	150	ASP	-1	-0.879	-0.960	31.347	-0.102	-0.102	0.000	0.000	0.000
145	A	151	ALA	0	-0.055	-0.027	34.687	0.003	0.003	0.000	0.000	0.000
146	A	152	ASP	-1	-0.851	-0.932	33.150	-0.096	-0.096	0.000	0.000	0.000
147	A	153	ALA	0	-0.039	-0.007	31.423	-0.001	-0.001	0.000	0.000	0.000
148	A	154	GLN	0	-0.006	-0.011	28.425	-0.006	-0.006	0.000	0.000	0.000
149	A	155	SER	0	0.005	-0.017	26.128	0.008	0.008	0.000	0.000	0.000
150	A	156	LYS	1	0.807	0.905	26.972	0.101	0.101	0.000	0.000	0.000
151	A	157	ALA	0	-0.001	0.007	25.125	-0.002	-0.002	0.000	0.000	0.000
152	A	158	LEU	0	-0.002	-0.001	27.163	0.005	0.005	0.000	0.000	0.000
153	A	159	LEU	0	-0.021	-0.026	24.865	-0.004	-0.004	0.000	0.000	0.000
154	A	160	GLY	0	0.042	0.011	28.959	0.003	0.003	0.000	0.000	0.000
155	A	161	ILE	0	-0.035	-0.011	32.370	-0.002	-0.002	0.000	0.000	0.000
156	A	162	CYS	0	-0.046	-0.010	36.002	0.002	0.002	0.000	0.000	0.000
157	A	163	GLU	-1	-0.808	-0.881	38.759	-0.047	-0.047	0.000	0.000	0.000
158	A	164	GLY	0	0.071	0.037	42.189	0.001	0.001	0.000	0.000	0.000
159	A	165	PRO	0	0.007	-0.003	44.821	0.000	0.000	0.000	0.000	0.000
160	A	166	GLY	0	-0.028	-0.003	48.370	0.001	0.001	0.000	0.000	0.000
161	A	167	SER	0	-0.026	-0.008	46.033	0.000	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.956	-0.979	43.707	-0.043	-0.043	0.000	0.000	0.000
163	A	169	VAL	0	0.030	0.006	39.312	-0.001	-0.001	0.000	0.000	0.000
164	A	170	TYR	0	-0.039	-0.032	36.888	-0.001	-0.001	0.000	0.000	0.000
165	A	171	VAL	0	0.032	-0.001	33.835	0.000	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.035	-0.008	28.613	0.000	0.000	0.000	0.000	0.000
167	A	173	ILE	0	0.002	0.001	28.774	-0.006	-0.006	0.000	0.000	0.000
168	A	174	LEU	0	-0.004	-0.002	21.488	0.000	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.796	-0.906	25.237	-0.144	-0.144	0.000	0.000	0.000
170	A	176	PRO	0	0.016	0.031	21.380	-0.007	-0.007	0.000	0.000	0.000
171	A	177	HIS	1	0.847	0.880	21.093	0.131	0.131	0.000	0.000	0.000
172	A	178	TYR	0	0.020	0.036	17.992	0.012	0.012	0.000	0.000	0.000
173	A	179	TRP	0	0.032	0.006	17.776	-0.027	-0.027	0.000	0.000	0.000
174	A	180	GLY	0	0.019	0.005	16.806	0.026	0.026	0.000	0.000	0.000
175	A	181	THR	0	-0.008	-0.019	11.876	-0.030	-0.030	0.000	0.000	0.000
176	A	182	PRO	0	-0.009	0.021	14.691	0.036	0.036	0.000	0.000	0.000
177	A	183	LYS	1	0.982	0.982	15.325	0.072	0.072	0.000	0.000	0.000
178	A	184	ASN	0	0.011	-0.002	16.352	0.008	0.008	0.000	0.000	0.000
179	A	185	ARG	1	0.944	0.958	18.532	0.080	0.080	0.000	0.000	0.000
180	A	186	CYS	0	-0.005	0.002	21.141	0.000	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.893	-0.942	20.536	-0.074	-0.074	0.000	0.000	0.000
182	A	188	LEU	0	-0.048	-0.025	19.070	-0.003	-0.003	0.000	0.000	0.000
183	A	189	GLN	0	-0.074	-0.056	23.097	0.007	0.007	0.000	0.000	0.000
184	A	190	ALA	0	-0.028	-0.008	26.256	0.003	0.003	0.000	0.000	0.000
185	A	191	ALA	0	-0.030	-0.017	25.555	0.003	0.003	0.000	0.000	0.000
186	A	192	GLY	0	0.003	0.015	27.606	-0.001	-0.001	0.000	0.000	0.000
187	A	193	TRP	0	-0.014	-0.001	23.252	-0.007	-0.007	0.000	0.000	0.000
188	A	194	VAL	0	-0.030	-0.019	23.256	-0.010	-0.010	0.000	0.000	0.000
189	A	195	GLY	0	0.032	0.010	26.162	0.007	0.007	0.000	0.000	0.000
190	A	196	TRP	0	-0.004	0.014	29.807	-0.004	-0.004	0.000	0.000	0.000
191	A	197	GLN	0	0.032	0.015	31.114	0.005	0.005	0.000	0.000	0.000
192	A	198	LYS	1	0.973	0.997	35.427	0.049	0.049	0.000	0.000	0.000
193	A	199	VAL	0	0.086	0.052	38.038	-0.002	-0.002	0.000	0.000	0.000
194	A	200	LYS	1	0.909	0.955	39.321	0.047	0.047	0.000	0.000	0.000
195	A	201	SER	0	-0.111	-0.071	38.052	0.000	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.043	0.034	34.020	-0.002	-0.002	0.000	0.000	0.000
197	A	203	PHE	0	-0.022	-0.021	34.709	-0.003	-0.003	0.000	0.000	0.000
198	A	204	ASP	-1	-0.791	-0.888	38.932	-0.055	-0.055	0.000	0.000	0.000
199	A	205	SER	0	0.003	0.004	41.608	-0.001	-0.001	0.000	0.000	0.000
200	A	206	ASN	0	-0.022	-0.018	44.573	0.003	0.003	0.000	0.000	0.000
201	A	207	SER	0	-0.007	0.002	40.227	0.000	0.000	0.000	0.000	0.000
202	A	208	PHE	0	-0.052	-0.025	40.963	0.003	0.003	0.000	0.000	0.000
203	A	209	TYR	0	0.059	0.038	35.554	-0.001	-0.001	0.000	0.000	0.000
204	A	210	ASN	0	-0.002	0.010	34.596	0.007	0.007	0.000	0.000	0.000
205	A	211	LEU	0	0.030	-0.004	33.223	-0.005	-0.005	0.000	0.000	0.000
206	A	212	CYS	0	-0.013	-0.004	29.384	0.003	0.003	0.000	0.000	0.000
207	A	213	PHE	0	-0.008	-0.008	30.405	-0.006	-0.006	0.000	0.000	0.000
208	A	214	THR	0	0.040	0.009	26.295	0.000	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.821	0.906	29.372	0.086	0.086	0.000	0.000	0.000
210	A	216	LEU	0	0.046	0.037	24.683	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)