FMO DATABASE

FMODB ID: 229NR

Calculation Name: 2Z9O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z9O

Chain ID: A

ChEMBL ID:

UniProt ID: P03856

Base Structure: X-ray

Registration Date: 2023-06-19

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2772924.899179
FMO2-HF: Nuclear repulsion	2681535.175523
FMO2-HF: Total energy	-91389.723656
FMO2-MP2: Total energy	-91656.608685

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:21:SER)

Summations of interaction energy for fragment #1(A:21: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.
-30.317	-35.937	24.861	-10.024	-9.215	-0.085

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.035

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	23	ASP	-1	-0.775	-0.881	3.855	-5.913	-3.493	-0.014	-1.157	-1.249	0.004
4	A	24	LEU	0	0.008	0.015	5.383	1.070	1.154	-0.001	-0.004	-0.078	0.000
5	A	25	THR	0	-0.008	-0.035	5.131	0.786	0.786	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.745	-0.856	1.771	-23.186	-33.942	22.731	-6.889	-5.086	-0.101
7	A	27	ALA	0	0.025	0.016	6.124	0.485	0.485	0.000	0.000	0.000	0.000
8	A	28	ALA	0	0.007	-0.008	9.323	0.253	0.253	0.000	0.000	0.000	0.000
9	A	29	TYR	0	-0.065	-0.072	7.325	0.017	0.017	0.000	0.000	0.000	0.000
10	A	30	SER	0	0.002	0.011	10.732	0.076	0.076	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.056	0.007	12.769	0.020	0.020	0.000	0.000	0.000	0.000
12	A	32	SER	0	0.017	-0.003	15.428	0.068	0.068	0.000	0.000	0.000	0.000
13	A	33	ARG	1	0.874	0.922	18.171	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	34	ASP	-1	-0.761	-0.880	19.287	0.031	0.031	0.000	0.000	0.000	0.000
15	A	35	GLN	0	-0.037	-0.002	18.437	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.790	0.899	13.804	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	37	ARG	1	0.854	0.953	17.035	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	38	MET	0	-0.045	-0.023	20.274	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	39	LEU	0	-0.003	-0.012	14.809	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	40	TYR	0	-0.032	-0.010	17.749	0.003	0.003	0.000	0.000	0.000	0.000
21	A	41	LEU	0	0.022	0.006	19.193	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	42	PHE	0	-0.033	-0.023	19.735	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	43	VAL	0	-0.002	0.001	15.926	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	44	ASP	-1	-0.911	-0.944	19.151	0.054	0.054	0.000	0.000	0.000	0.000
25	A	45	GLN	0	-0.030	-0.034	22.219	0.000	0.000	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.044	0.002	19.687	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.895	0.952	19.349	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	57	ASP	-1	-0.810	-0.899	24.325	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	58	GLY	0	-0.082	-0.070	24.250	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	59	ILE	0	-0.045	-0.007	25.122	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	60	CYS	0	-0.001	-0.003	25.338	0.014	0.014	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.741	-0.840	27.473	-0.113	-0.113	0.000	0.000	0.000	0.000
33	A	62	ILE	0	-0.046	-0.038	25.557	0.006	0.006	0.000	0.000	0.000	0.000
34	A	63	HIS	0	0.038	0.021	28.309	0.012	0.012	0.000	0.000	0.000	0.000
35	A	64	VAL	0	-0.031	-0.019	29.828	0.010	0.010	0.000	0.000	0.000	0.000
36	A	65	ALA	0	0.034	0.014	31.152	0.008	0.008	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.884	0.942	27.157	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	67	TYR	0	-0.038	-0.026	23.826	0.010	0.010	0.000	0.000	0.000	0.000
39	A	68	ALA	0	-0.034	-0.034	27.962	0.011	0.011	0.000	0.000	0.000	0.000
40	A	69	GLU	-1	-0.810	-0.886	29.755	0.046	0.046	0.000	0.000	0.000	0.000
41	A	70	ILE	0	-0.006	0.005	24.295	0.008	0.008	0.000	0.000	0.000	0.000
42	A	71	PHE	0	-0.064	-0.048	21.755	0.017	0.017	0.000	0.000	0.000	0.000
43	A	72	GLY	0	-0.003	0.021	27.227	0.004	0.004	0.000	0.000	0.000	0.000
44	A	73	LEU	0	-0.040	-0.017	28.593	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	74	THR	0	0.024	-0.026	32.307	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	75	SER	0	0.042	-0.014	33.514	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	76	ALA	0	-0.016	0.001	34.387	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	77	GLU	-1	-0.804	-0.873	31.954	0.022	0.022	0.000	0.000	0.000	0.000
49	A	78	ALA	0	0.046	0.035	29.632	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	79	SER	0	0.009	0.009	29.651	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.809	0.906	29.597	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	81	ASP	-1	-0.790	-0.903	26.404	0.005	0.005	0.000	0.000	0.000	0.000
53	A	82	ILE	0	0.029	0.022	25.208	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	83	ARG	1	0.932	0.974	26.794	0.030	0.030	0.000	0.000	0.000	0.000
55	A	84	GLN	0	0.024	0.002	26.296	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	85	ALA	0	0.029	0.029	22.605	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	86	LEU	0	0.045	0.026	23.102	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.938	0.977	25.093	0.077	0.077	0.000	0.000	0.000	0.000
59	A	88	SER	0	-0.022	-0.032	22.636	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	89	PHE	0	0.005	-0.004	17.290	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	90	ALA	0	-0.060	-0.015	21.733	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	91	GLY	0	0.027	0.021	21.721	0.002	0.002	0.000	0.000	0.000	0.000
63	A	92	LYS	1	0.847	0.918	17.167	0.291	0.291	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.863	-0.906	14.916	-0.615	-0.615	0.000	0.000	0.000	0.000
65	A	94	VAL	0	-0.046	-0.017	9.884	0.000	0.000	0.000	0.000	0.000	0.000
66	A	95	VAL	0	0.035	0.027	9.905	0.045	0.045	0.000	0.000	0.000	0.000
67	A	96	PHE	0	-0.034	-0.030	7.756	-0.384	-0.384	0.000	0.000	0.000	0.000
68	A	97	TYR	0	-0.007	-0.027	6.388	0.673	0.673	0.000	0.000	0.000	0.000
69	A	98	ARG	1	0.821	0.886	8.428	0.921	0.921	0.000	0.000	0.000	0.000
70	A	99	PRO	0	-0.055	-0.008	9.157	0.090	0.090	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.858	-0.943	11.609	-0.887	-0.887	0.000	0.000	0.000	0.000
72	A	101	GLU	-1	-0.982	-0.984	14.545	-0.550	-0.550	0.000	0.000	0.000	0.000
73	A	102	ASP	-1	-0.904	-0.960	13.666	-0.603	-0.603	0.000	0.000	0.000	0.000
74	A	103	ALA	0	0.013	0.004	16.821	0.031	0.031	0.000	0.000	0.000	0.000
75	A	104	GLY	0	-0.002	0.004	18.003	0.043	0.043	0.000	0.000	0.000	0.000
76	A	105	ASP	-1	-0.997	-0.991	17.455	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	106	GLU	-1	-1.013	-1.008	17.414	-0.356	-0.356	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.881	0.965	9.503	0.964	0.964	0.000	0.000	0.000	0.000
79	A	108	GLY	0	0.084	0.042	13.416	0.005	0.005	0.000	0.000	0.000	0.000
80	A	109	TYR	0	-0.123	-0.075	11.597	-0.216	-0.216	0.000	0.000	0.000	0.000
81	A	110	GLU	-1	-0.789	-0.855	12.154	-0.760	-0.760	0.000	0.000	0.000	0.000
82	A	111	SER	0	-0.051	-0.069	12.559	-0.223	-0.223	0.000	0.000	0.000	0.000
83	A	112	PHE	0	0.035	0.027	13.923	0.138	0.138	0.000	0.000	0.000	0.000
84	A	113	PRO	0	0.018	0.014	15.966	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	114	TRP	0	0.037	-0.004	11.900	0.022	0.022	0.000	0.000	0.000	0.000
86	A	115	PHE	0	-0.064	-0.036	17.948	0.026	0.026	0.000	0.000	0.000	0.000
87	A	116	ILE	0	0.033	0.035	21.692	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	117	LYS	1	0.952	0.976	24.182	0.181	0.181	0.000	0.000	0.000	0.000
89	A	118	ARG	1	0.886	0.930	23.711	0.201	0.201	0.000	0.000	0.000	0.000
90	A	119	ALA	0	0.001	0.005	27.202	0.003	0.003	0.000	0.000	0.000	0.000
91	A	120	HIS	1	0.837	0.911	30.465	0.078	0.078	0.000	0.000	0.000	0.000
92	A	121	SER	0	0.045	0.035	32.780	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	122	PRO	0	-0.007	-0.010	36.542	0.004	0.004	0.000	0.000	0.000	0.000
94	A	123	SER	0	0.037	0.016	38.306	0.004	0.004	0.000	0.000	0.000	0.000
95	A	124	ARG	1	0.877	0.938	34.030	0.089	0.089	0.000	0.000	0.000	0.000
96	A	125	GLY	0	0.031	0.026	37.548	0.000	0.000	0.000	0.000	0.000	0.000
97	A	126	LEU	0	0.002	-0.016	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	127	TYR	0	-0.036	-0.032	29.336	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	128	SER	0	-0.010	-0.019	29.730	0.006	0.006	0.000	0.000	0.000	0.000
100	A	129	VAL	0	-0.056	-0.030	23.945	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	130	HIS	0	0.019	0.016	25.589	0.018	0.018	0.000	0.000	0.000	0.000
102	A	131	ILE	0	0.043	0.013	19.595	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	132	ASN	0	0.026	0.007	18.643	0.014	0.014	0.000	0.000	0.000	0.000
104	A	133	PRO	0	0.055	0.018	19.123	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	134	TYR	0	0.020	0.012	16.648	0.012	0.012	0.000	0.000	0.000	0.000
106	A	135	LEU	0	-0.015	-0.011	13.703	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	136	ILE	0	-0.009	0.008	15.108	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	137	PRO	0	0.009	0.009	15.419	0.053	0.053	0.000	0.000	0.000	0.000
109	A	138	PHE	0	0.037	0.017	9.801	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	139	PHE	0	-0.030	-0.019	12.283	0.124	0.124	0.000	0.000	0.000	0.000
111	A	140	ILE	0	0.040	0.014	14.141	0.100	0.100	0.000	0.000	0.000	0.000
112	A	141	GLY	0	0.015	0.008	10.673	0.085	0.085	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.003	-0.003	9.768	0.263	0.263	0.000	0.000	0.000	0.000
114	A	143	GLN	0	0.025	0.032	11.909	0.077	0.077	0.000	0.000	0.000	0.000
115	A	144	ASN	0	-0.008	0.012	11.561	0.005	0.005	0.000	0.000	0.000	0.000
116	A	145	ARG	1	0.835	0.895	3.760	-4.481	-4.195	0.000	-0.135	-0.151	0.001
117	A	146	PHE	0	-0.011	-0.031	11.224	0.003	0.003	0.000	0.000	0.000	0.000
118	A	147	THR	0	-0.019	-0.006	14.596	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	148	GLN	0	-0.030	-0.020	12.648	0.008	0.008	0.000	0.000	0.000	0.000
120	A	149	PHE	0	0.016	-0.011	8.499	0.039	0.039	0.000	0.000	0.000	0.000
121	A	150	ARG	1	0.791	0.856	13.300	-0.352	-0.352	0.000	0.000	0.000	0.000
122	A	151	LEU	0	0.042	0.027	10.846	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	152	SER	0	0.033	-0.003	14.178	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	153	GLU	-1	-0.862	-0.892	17.667	0.229	0.229	0.000	0.000	0.000	0.000
125	A	154	THR	0	-0.049	-0.015	13.304	0.027	0.027	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.863	0.925	16.476	-0.146	-0.146	0.000	0.000	0.000	0.000
127	A	156	GLU	-1	-0.785	-0.897	15.351	0.056	0.056	0.000	0.000	0.000	0.000
128	A	157	ILE	0	-0.026	-0.020	11.210	0.045	0.045	0.000	0.000	0.000	0.000
129	A	158	THR	0	0.056	0.020	11.695	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	159	ASN	0	0.028	0.015	10.944	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.095	0.029	5.949	0.185	0.185	0.000	0.000	0.000	0.000
132	A	161	TYR	0	-0.026	-0.021	6.787	0.453	0.453	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.003	-0.013	9.137	0.208	0.208	0.000	0.000	0.000	0.000
134	A	163	MET	0	-0.038	0.023	6.390	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	164	ARG	1	0.856	0.921	2.063	-1.310	0.792	2.146	-1.828	-2.419	0.011
136	A	165	LEU	0	-0.022	0.013	6.874	-0.122	-0.122	0.000	0.000	0.000	0.000
137	A	166	TYR	0	0.024	-0.019	10.596	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	167	GLU	-1	-0.724	-0.804	5.948	3.451	3.451	0.000	0.000	0.000	0.000
139	A	168	SER	0	-0.019	-0.018	8.930	-0.171	-0.171	0.000	0.000	0.000	0.000
140	A	169	LEU	0	-0.056	-0.034	10.812	-0.216	-0.216	0.000	0.000	0.000	0.000
141	A	170	CYS	0	-0.075	-0.027	12.547	-0.172	-0.172	0.000	0.000	0.000	0.000
142	A	171	GLN	0	0.027	0.031	11.835	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	172	TYR	0	-0.035	-0.020	13.572	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.853	0.934	15.752	-0.686	-0.686	0.000	0.000	0.000	0.000
145	A	174	LYS	1	0.833	0.900	19.056	-0.309	-0.309	0.000	0.000	0.000	0.000
146	A	175	PRO	0	0.014	-0.008	22.637	0.007	0.007	0.000	0.000	0.000	0.000
147	A	176	ASP	-1	-0.780	-0.857	24.173	0.274	0.274	0.000	0.000	0.000	0.000
148	A	177	GLY	0	0.017	0.014	22.604	0.000	0.000	0.000	0.000	0.000	0.000
149	A	178	SER	0	-0.045	-0.038	22.483	0.006	0.006	0.000	0.000	0.000	0.000
150	A	179	GLY	0	0.060	0.023	20.963	0.027	0.027	0.000	0.000	0.000	0.000
151	A	180	ILE	0	-0.033	-0.011	21.977	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	181	VAL	0	0.010	0.019	16.900	0.000	0.000	0.000	0.000	0.000	0.000
153	A	182	SER	0	-0.026	-0.015	19.982	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	183	LEU	0	0.017	0.017	13.651	0.006	0.006	0.000	0.000	0.000	0.000
155	A	184	LYS	1	0.844	0.911	17.245	-0.445	-0.445	0.000	0.000	0.000	0.000
156	A	185	ILE	0	0.023	0.013	15.971	0.079	0.079	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.793	-0.907	15.555	0.474	0.474	0.000	0.000	0.000	0.000
158	A	187	TRP	0	0.022	0.017	11.266	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	188	ILE	0	-0.037	-0.021	11.552	0.146	0.146	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.021	-0.019	10.790	0.189	0.189	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.810	-0.875	9.873	1.047	1.047	0.000	0.000	0.000	0.000
162	A	191	ARG	1	0.885	0.922	7.516	-0.815	-0.815	0.000	0.000	0.000	0.000
163	A	192	TYR	0	-0.082	-0.062	5.962	0.553	0.553	0.000	0.000	0.000	0.000
164	A	193	GLN	0	0.030	0.011	5.072	1.172	1.416	-0.001	-0.011	-0.232	0.000
165	A	194	LEU	0	-0.038	-0.010	8.564	-0.256	-0.256	0.000	0.000	0.000	0.000
166	A	195	PRO	0	0.028	0.028	11.784	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	196	GLN	0	0.090	0.028	14.299	0.029	0.029	0.000	0.000	0.000	0.000
168	A	197	SER	0	0.004	0.003	17.231	0.014	0.014	0.000	0.000	0.000	0.000
169	A	198	TYR	0	-0.033	-0.032	14.821	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	199	GLN	0	0.089	0.034	18.076	0.050	0.050	0.000	0.000	0.000	0.000
171	A	200	ARG	1	0.867	0.937	19.771	-0.169	-0.169	0.000	0.000	0.000	0.000
172	A	201	MET	0	0.022	0.007	21.645	0.006	0.006	0.000	0.000	0.000	0.000
173	A	202	PRO	0	-0.043	-0.040	22.915	0.013	0.013	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.768	-0.856	21.213	0.165	0.165	0.000	0.000	0.000	0.000
175	A	204	PHE	0	0.055	0.030	15.560	0.003	0.003	0.000	0.000	0.000	0.000
176	A	205	ARG	1	0.843	0.903	18.856	-0.211	-0.211	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.925	0.954	20.740	-0.132	-0.132	0.000	0.000	0.000	0.000
178	A	207	ARG	1	0.831	0.917	17.936	-0.198	-0.198	0.000	0.000	0.000	0.000
179	A	208	PHE	0	0.075	0.039	11.840	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	209	LEU	0	-0.012	0.000	16.415	0.006	0.006	0.000	0.000	0.000	0.000
181	A	210	GLN	0	0.021	-0.008	18.166	0.008	0.008	0.000	0.000	0.000	0.000
182	A	211	VAL	0	0.001	0.013	16.555	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	212	CYS	0	-0.017	0.002	13.185	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	213	VAL	0	0.027	0.014	15.480	0.017	0.017	0.000	0.000	0.000	0.000
185	A	214	ASN	0	-0.017	-0.013	18.142	0.001	0.001	0.000	0.000	0.000	0.000
186	A	215	GLU	-1	-0.801	-0.876	14.614	0.163	0.163	0.000	0.000	0.000	0.000
187	A	216	ILE	0	-0.033	-0.023	13.101	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	217	ASN	0	-0.037	-0.025	16.708	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	218	SER	0	-0.025	0.011	19.395	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	219	ARG	1	0.776	0.869	16.001	-0.163	-0.163	0.000	0.000	0.000	0.000
191	A	220	THR	0	-0.003	0.005	14.599	0.002	0.002	0.000	0.000	0.000	0.000
192	A	221	PRO	0	0.058	0.037	17.036	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	222	MET	0	-0.025	0.004	15.591	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.897	0.948	19.490	-0.302	-0.302	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.052	-0.020	16.839	0.013	0.013	0.000	0.000	0.000	0.000
196	A	225	SER	0	0.006	0.009	20.966	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	226	TYR	0	0.025	-0.007	21.039	0.040	0.040	0.000	0.000	0.000	0.000
198	A	227	ILE	0	0.044	0.034	23.119	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.760	-0.840	23.696	0.295	0.295	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.989	1.004	24.282	-0.315	-0.315	0.000	0.000	0.000	0.000
201	A	230	LYS	1	0.879	0.931	25.089	-0.225	-0.225	0.000	0.000	0.000	0.000
202	A	231	LYS	1	0.983	0.995	27.699	-0.218	-0.218	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.059	0.041	29.756	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	233	ARG	1	0.902	0.934	31.462	-0.160	-0.160	0.000	0.000	0.000	0.000
205	A	234	GLN	0	0.093	0.054	23.923	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	235	THR	0	-0.020	-0.037	22.871	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	236	THR	0	-0.013	0.004	22.916	0.010	0.010	0.000	0.000	0.000	0.000
208	A	237	HIS	0	-0.004	-0.019	20.229	0.032	0.032	0.000	0.000	0.000	0.000
209	A	238	ILE	0	-0.004	0.014	18.539	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	239	VAL	0	-0.020	-0.010	19.676	0.042	0.042	0.000	0.000	0.000	0.000
211	A	240	PHE	0	0.070	0.025	16.248	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	241	SER	0	-0.017	-0.023	20.492	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	242	PHE	0	0.016	-0.002	18.287	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	243	ARG	1	0.912	0.951	21.614	-0.326	-0.326	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.718	-0.794	21.883	0.328	0.328	0.000	0.000	0.000	0.000
216	A	245	ILE	0	0.002	-0.012	22.927	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	246	THR	0	-0.050	-0.044	23.969	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	247	SER	0	-0.022	-0.023	25.919	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	248	MET	0	-0.096	-0.018	26.694	0.006	0.006	0.000	0.000	0.000	0.000
220	A	249	THR	0	0.009	-0.006	29.298	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	250	THR	0	0.003	0.000	31.415	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	251	GLY	0	0.001	0.012	27.657	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)