FMO DATABASE

FMODB ID: R9398

Calculation Name: 4IBN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IBN

Chain ID: A

ChEMBL ID:

UniProt ID: E0X765

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	OptHSide
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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2324792.293124
FMO2-HF: Nuclear repulsion	2245270.86029
FMO2-HF: Total energy	-79521.432834
FMO2-MP2: Total energy	-79754.949824

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:10:SER)

Summations of interaction energy for fragment #1(A:10: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.
-1.933	0.47	-0.029	-1.24	-1.134	0.005

Interaction energy analysis for fragmet #1(A:10:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.000

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	12	ILE	0	-0.002	0.010	3.750	-2.455	-0.052	-0.029	-1.240	-1.134	0.005
4	A	13	PRO	0	-0.009	-0.020	6.676	0.688	0.688	0.000	0.000	0.000	0.000
5	A	14	THR	0	0.038	0.039	8.759	0.037	0.037	0.000	0.000	0.000	0.000
6	A	15	PRO	0	-0.016	-0.002	11.077	0.024	0.024	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.011	-0.001	13.131	0.071	0.071	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.018	-0.010	14.790	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	18	ALA	0	0.009	0.015	17.967	0.039	0.039	0.000	0.000	0.000	0.000
10	A	19	VAL	0	-0.011	-0.012	20.535	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	20	TYR	0	-0.017	-0.010	22.986	0.020	0.020	0.000	0.000	0.000	0.000
12	A	21	ALA	0	-0.013	-0.006	26.298	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.828	-0.910	28.308	0.073	0.073	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.847	-0.913	31.806	0.082	0.082	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.013	0.012	34.525	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	25	CYS	0	0.004	0.010	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.026	-0.005	41.380	0.000	0.000	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.028	0.012	44.744	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	28	ASN	0	-0.043	-0.033	47.406	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.042	0.034	48.923	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.795	0.885	48.217	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.840	-0.957	41.104	0.056	0.056	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.030	-0.017	43.163	0.000	0.000	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.844	-0.905	44.181	0.030	0.030	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.044	-0.007	44.351	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.048	0.037	43.628	0.002	0.002	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.007	-0.026	39.870	0.002	0.002	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.009	-0.014	37.370	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.022	-0.009	31.791	0.006	0.006	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.020	0.004	32.409	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.033	-0.021	25.895	0.010	0.010	0.000	0.000	0.000	0.000
32	A	41	LEU	0	0.030	0.030	27.195	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	42	VAL	0	-0.038	-0.031	22.145	0.013	0.013	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.762	-0.864	23.080	0.031	0.031	0.000	0.000	0.000	0.000
35	A	44	TYR	0	0.010	-0.017	17.810	0.002	0.002	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.033	0.032	20.024	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.948	0.976	19.270	0.106	0.106	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.032	0.003	15.741	0.004	0.004	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.017	-0.004	17.885	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	49	GLY	0	-0.045	-0.017	19.879	0.002	0.002	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.021	0.003	22.870	0.002	0.002	0.000	0.000	0.000	0.000
42	A	51	GLY	0	-0.003	0.002	23.554	0.007	0.007	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.921	-0.951	24.595	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	53	ILE	0	-0.085	-0.038	23.655	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.014	-0.001	24.810	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.822	0.882	25.362	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	56	ARG	1	0.807	0.895	26.436	0.026	0.026	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.650	-0.771	28.001	0.022	0.022	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.039	-0.029	27.049	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	59	TRP	0	0.014	0.003	30.373	0.008	0.008	0.000	0.000	0.000	0.000
51	A	60	VAL	0	-0.052	-0.032	32.585	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.005	-0.001	35.037	0.004	0.004	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.773	-0.834	36.612	0.041	0.041	0.000	0.000	0.000	0.000
54	A	63	PRO	0	0.076	0.041	40.279	0.001	0.001	0.000	0.000	0.000	0.000
55	A	64	ALA	0	-0.027	-0.002	43.056	0.000	0.000	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.045	-0.042	38.453	0.003	0.003	0.000	0.000	0.000	0.000
57	A	66	THR	0	0.016	0.007	38.313	0.001	0.001	0.000	0.000	0.000	0.000
58	A	67	ASN	0	0.073	0.027	37.019	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.004	0.001	34.255	0.003	0.003	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.833	0.897	33.257	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.001	0.016	33.187	0.001	0.001	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.032	0.034	30.894	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.014	-0.011	27.984	0.006	0.006	0.000	0.000	0.000	0.000
64	A	73	ARG	1	0.823	0.886	28.464	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.020	-0.002	28.615	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	75	VAL	0	-0.002	-0.007	23.289	0.001	0.001	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.038	-0.012	24.656	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.768	-0.899	25.634	0.023	0.023	0.000	0.000	0.000	0.000
69	A	78	ALA	0	-0.037	-0.001	23.800	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	79	PHE	0	0.017	-0.018	17.760	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.851	0.928	21.521	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	81	ALA	0	-0.019	0.006	23.886	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	82	ILE	0	-0.016	-0.015	18.279	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	83	GLY	0	-0.011	0.004	19.204	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	84	HIS	0	-0.024	-0.006	20.288	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	85	LYS	1	0.884	0.938	19.619	0.093	0.093	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.008	0.012	18.584	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.021	-0.019	13.635	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.795	0.882	7.662	0.193	0.193	0.000	0.000	0.000	0.000
80	A	89	PHE	0	0.037	-0.002	13.267	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.849	0.922	8.461	-0.222	-0.222	0.000	0.000	0.000	0.000
82	A	91	VAL	0	0.006	-0.007	12.839	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.026	0.024	16.285	0.051	0.051	0.000	0.000	0.000	0.000
84	A	93	PHE	0	0.004	-0.007	18.210	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.024	0.008	21.300	0.022	0.022	0.000	0.000	0.000	0.000
86	A	95	THR	0	0.017	0.017	24.360	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	96	ASH	0	0.056	-0.002	27.574	0.009	0.009	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.015	0.006	29.567	0.003	0.003	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.818	0.875	27.379	-0.151	-0.151	0.000	0.000	0.000	0.000
90	A	99	TYR	0	-0.016	-0.012	29.114	0.013	0.013	0.000	0.000	0.000	0.000
91	A	100	ILE	0	0.047	0.015	25.017	0.009	0.009	0.000	0.000	0.000	0.000
92	A	101	VAL	0	0.029	0.021	23.593	0.016	0.016	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.807	-0.866	24.302	0.200	0.200	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.009	0.004	26.068	0.010	0.010	0.000	0.000	0.000	0.000
95	A	104	MET	0	-0.024	-0.020	21.327	0.011	0.011	0.000	0.000	0.000	0.000
96	A	105	THR	0	-0.064	-0.041	20.238	0.028	0.028	0.000	0.000	0.000	0.000
97	A	106	ARG	1	0.895	0.948	22.020	-0.213	-0.213	0.000	0.000	0.000	0.000
98	A	107	TRP	0	0.049	0.039	24.562	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	108	VAL	0	-0.012	-0.005	22.083	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	109	HIS	0	-0.020	-0.002	18.537	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.850	-0.922	23.688	0.193	0.193	0.000	0.000	0.000	0.000
102	A	111	TRP	0	-0.085	-0.063	27.339	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	112	ALA	0	-0.022	-0.006	24.088	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	113	GLN	0	0.011	0.024	25.652	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.804	0.900	27.052	-0.124	-0.124	0.000	0.000	0.000	0.000
106	A	115	GLY	0	-0.014	-0.025	28.892	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	116	TRP	0	0.002	-0.002	24.222	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.898	0.965	30.370	-0.106	-0.106	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.984	0.978	34.053	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.926	0.979	36.295	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.015	-0.029	38.700	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	121	GLY	0	0.019	-0.001	42.244	0.001	0.001	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.022	0.013	38.556	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	ILE	0	0.015	-0.008	38.557	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.741	-0.884	33.899	0.103	0.103	0.000	0.000	0.000	0.000
116	A	125	ASN	0	0.031	0.026	32.984	0.008	0.008	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.041	0.022	30.985	0.001	0.001	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.007	0.007	30.284	0.004	0.004	0.000	0.000	0.000	0.000
119	A	128	LEU	0	0.048	0.024	30.000	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	TRP	0	0.014	0.010	25.713	0.008	0.008	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.040	-0.023	25.856	0.003	0.003	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.860	-0.926	25.060	0.050	0.050	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.008	-0.013	24.807	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.031	-0.018	20.470	0.010	0.010	0.000	0.000	0.000	0.000
125	A	134	GLN	0	-0.016	-0.014	20.247	0.011	0.011	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.003	0.012	20.431	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.008	0.011	17.047	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	137	ASN	0	-0.097	-0.056	16.209	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	138	GLY	0	0.032	0.011	13.043	0.039	0.039	0.000	0.000	0.000	0.000
130	A	139	HIS	0	-0.001	0.018	11.927	0.055	0.055	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.011	0.008	10.362	0.061	0.061	0.000	0.000	0.000	0.000
132	A	141	VAL	0	0.023	-0.006	12.469	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.778	-0.839	15.336	0.380	0.380	0.000	0.000	0.000	0.000
134	A	143	TRP	0	0.009	-0.003	16.830	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	144	ARG	1	0.820	0.892	18.357	-0.202	-0.202	0.000	0.000	0.000	0.000
136	A	145	TRP	0	-0.025	-0.023	23.002	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.011	-0.004	26.802	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.907	0.954	29.441	-0.086	-0.086	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.100	0.042	33.166	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	149	HIS	0	-0.032	-0.002	34.831	0.000	0.000	0.000	0.000	0.000	0.000
141	A	150	ALA	0	-0.040	-0.034	34.822	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.025	0.019	36.143	0.001	0.001	0.000	0.000	0.000	0.000
143	A	152	HIS	0	-0.090	-0.040	26.970	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.058	0.012	32.090	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	154	GLN	0	0.048	0.006	26.610	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.065	-0.036	30.052	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.796	-0.916	31.230	0.046	0.046	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.060	-0.050	31.725	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.007	0.004	30.478	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	159	ASN	0	-0.023	-0.025	32.586	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	160	HIS	0	0.034	0.013	35.555	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.043	-0.010	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	162	ALA	0	-0.022	-0.001	34.667	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	VAL	0	0.021	0.008	36.335	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.032	-0.027	38.975	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	165	ALA	0	-0.037	-0.009	37.020	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	166	ALA	0	-0.007	-0.006	39.135	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.011	-0.006	41.269	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	GLY	0	-0.021	-0.009	42.966	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.076	-0.043	41.996	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	170	THR	0	-0.005	0.012	40.004	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	171	GLN	0	-0.012	-0.008	35.744	0.007	0.007	0.000	0.000	0.000	0.000
163	A	172	SER	0	0.022	0.008	31.801	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.032	-0.003	33.412	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	174	GLY	0	-0.009	-0.018	29.399	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.026	0.000	24.174	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	VAL	0	0.002	0.009	28.740	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.901	-0.959	30.902	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	178	SER	0	-0.054	-0.050	30.441	0.005	0.005	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.051	0.026	32.496	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.049	-0.026	31.937	0.005	0.005	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.789	-0.910	31.624	0.000	0.000	0.000	0.000	0.000	0.000
173	A	182	GLU	-1	-0.901	-0.942	35.365	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	183	TRP	0	-0.030	-0.025	35.001	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.036	-0.013	35.413	0.002	0.002	0.000	0.000	0.000	0.000
176	A	185	ALA	0	0.017	0.016	37.554	0.001	0.001	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.849	0.959	40.639	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	187	VAL	0	0.050	0.005	42.986	0.002	0.002	0.000	0.000	0.000	0.000
179	A	188	SER	0	0.005	-0.005	43.036	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	THR	0	-0.011	-0.016	38.128	0.003	0.003	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.035	0.024	40.931	0.002	0.002	0.000	0.000	0.000	0.000
182	A	191	ALA	0	-0.060	-0.028	42.436	0.001	0.001	0.000	0.000	0.000	0.000
183	A	192	SER	0	0.000	-0.007	40.299	0.002	0.002	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.838	0.937	40.308	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	194	MET	0	-0.003	0.028	35.530	0.003	0.003	0.000	0.000	0.000	0.000
186	A	195	ARG	1	0.913	0.951	31.913	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.016	0.014	28.915	0.003	0.003	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.877	-0.927	23.583	0.122	0.122	0.000	0.000	0.000	0.000
189	A	198	PRO	0	0.012	0.002	24.043	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.009	-0.001	17.585	0.013	0.013	0.000	0.000	0.000	0.000
191	A	200	PRO	0	-0.006	0.007	17.165	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.836	-0.906	16.120	0.046	0.046	0.000	0.000	0.000	0.000
193	A	202	ALA	0	-0.055	-0.049	11.092	0.039	0.039	0.000	0.000	0.000	0.000
194	A	203	ALA	0	0.009	-0.008	11.514	0.073	0.073	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.001	0.013	13.572	0.040	0.040	0.000	0.000	0.000	0.000
196	A	205	PHE	0	-0.033	-0.014	9.943	0.048	0.048	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.840	0.899	11.939	-0.345	-0.345	0.000	0.000	0.000	0.000
198	A	207	PRO	0	-0.022	0.002	10.094	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	208	SER	0	-0.012	-0.015	13.296	0.019	0.019	0.000	0.000	0.000	0.000
200	A	209	PRO	0	-0.020	-0.011	13.373	0.080	0.080	0.000	0.000	0.000	0.000
201	A	210	ALA	0	0.038	0.015	12.241	-0.069	-0.069	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.016	0.007	14.253	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	212	PRO	0	-0.011	-0.004	17.221	0.001	0.001	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.009	0.009	17.327	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	214	VAL	0	0.001	-0.002	19.945	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.010	-0.001	23.650	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.012	-0.012	26.235	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	217	GLY	0	0.030	0.008	28.168	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	218	ARG	1	0.924	0.983	30.342	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.007	0.016	33.047	0.001	0.001	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.062	0.040	35.031	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:SER)