FMO DATABASE

FMODB ID: 2J6KR

Calculation Name: 1FON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FON

Chain ID: A

ChEMBL ID:

UniProt ID: P05805

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	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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2766466.565851
FMO2-HF: Nuclear repulsion	2677405.851747
FMO2-HF: Total energy	-89060.714104
FMO2-MP2: Total energy	-89316.926009

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-38.161	-35.95	10.64	-6.107	-6.743	0.03

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / 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	11	SER	0	-0.071	-0.031	3.803	1.362	2.885	-0.022	-0.682	-0.819	0.002
4	A	12	TRP	0	0.068	0.035	6.110	0.094	0.094	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.065	-0.028	7.609	0.382	0.382	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.016	-0.007	11.516	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	15	SER	0	-0.018	-0.014	15.144	0.100	0.100	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.006	0.009	18.182	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	17	GLN	0	0.031	-0.022	20.918	0.029	0.029	0.000	0.000	0.000	0.000
10	A	18	TYR	0	-0.026	-0.017	24.429	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	19	GLU	-1	-0.918	-0.951	28.152	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	20	LYS	1	0.859	0.909	31.045	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.923	-0.959	33.307	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	22	GLY	0	-0.020	0.005	34.944	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	23	ALA	0	0.033	0.006	30.293	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.025	0.013	26.319	0.008	0.008	0.000	0.000	0.000	0.000
17	A	25	HIS	0	-0.055	-0.019	26.304	0.011	0.011	0.000	0.000	0.000	0.000
18	A	26	HIS	0	0.004	0.025	18.094	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	27	THR	0	-0.071	-0.044	22.849	0.030	0.030	0.000	0.000	0.000	0.000
20	A	28	CYS	0	-0.166	-0.074	20.545	0.047	0.047	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.045	0.046	16.365	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.022	0.002	15.359	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	31	SER	0	-0.042	-0.016	13.330	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	32	LEU	0	0.052	0.028	12.961	0.024	0.024	0.000	0.000	0.000	0.000
25	A	33	ILE	0	-0.012	-0.002	13.298	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.006	0.002	15.599	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	35	PRO	0	0.021	0.001	16.978	0.011	0.011	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.853	-0.932	18.346	-0.334	-0.334	0.000	0.000	0.000	0.000
29	A	37	TRP	0	0.056	0.055	19.476	0.059	0.059	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.006	-0.005	17.097	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.012	0.018	16.917	0.032	0.032	0.000	0.000	0.000	0.000
32	A	40	THR	0	0.018	-0.027	17.881	0.032	0.032	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.012	-0.002	20.161	0.005	0.005	0.000	0.000	0.000	0.000
34	A	42	GLY	0	0.064	0.030	22.922	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	43	HIS	1	0.717	0.819	23.457	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	45	ILE	0	-0.003	0.004	25.011	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	46	SER	0	0.019	0.003	28.239	0.009	0.009	0.000	0.000	0.000	0.000
38	A	47	THR	0	-0.005	-0.013	31.251	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	48	SER	0	0.004	-0.006	32.822	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.877	0.970	30.944	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	50	THR	0	0.067	0.034	30.713	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	51	TYR	0	0.018	0.004	25.803	0.010	0.010	0.000	0.000	0.000	0.000
43	A	52	GLN	0	-0.015	-0.003	24.083	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.008	-0.011	18.969	0.031	0.031	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.012	0.005	18.115	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.024	-0.017	14.780	0.038	0.038	0.000	0.000	0.000	0.000
47	A	56	GLY	0	0.063	0.016	13.608	0.030	0.030	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.882	-0.938	8.574	-2.387	-2.387	0.000	0.000	0.000	0.000
49	A	58	TYR	0	-0.034	-0.056	7.188	0.428	0.428	0.000	0.000	0.000	0.000
50	A	59	ASP	-1	-0.818	-0.912	2.957	-15.577	-13.565	0.088	-1.151	-0.949	-0.011
51	A	60	ARG	1	0.882	0.918	1.826	-22.340	-23.832	10.571	-4.223	-4.855	0.039
52	A	61	SER	0	-0.107	-0.060	3.876	0.197	0.365	0.003	-0.051	-0.120	0.000
53	A	62	VAL	0	0.000	-0.016	6.837	0.207	0.207	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.012	0.022	8.107	-0.605	-0.605	0.000	0.000	0.000	0.000
55	A	64	GLU	-1	-0.906	-0.963	7.791	-2.019	-2.019	0.000	0.000	0.000	0.000
56	A	65	GLY	0	-0.041	-0.010	10.907	0.008	0.008	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.047	-0.035	14.320	0.105	0.105	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.863	-0.929	16.146	-0.369	-0.369	0.000	0.000	0.000	0.000
59	A	68	GLN	0	-0.054	-0.042	16.099	0.107	0.107	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.018	0.016	19.574	0.024	0.024	0.000	0.000	0.000	0.000
61	A	70	ILE	0	-0.061	-0.033	20.397	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	71	PRO	0	0.071	0.035	23.830	0.023	0.023	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.001	0.040	23.519	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	73	ASN	0	-0.005	0.007	27.644	0.017	0.017	0.000	0.000	0.000	0.000
65	A	74	ALA	0	0.042	0.018	30.387	0.003	0.003	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.041	-0.036	31.925	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.855	-0.909	27.654	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	77	LEU	0	-0.103	-0.052	26.478	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	78	PHE	0	0.022	0.002	26.659	0.010	0.010	0.000	0.000	0.000	0.000
70	A	79	VAL	0	0.016	-0.002	27.208	0.007	0.007	0.000	0.000	0.000	0.000
71	A	80	HIS	0	0.028	0.034	27.915	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	81	PRO	0	0.022	-0.003	29.683	0.006	0.006	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.017	-0.026	32.460	0.003	0.003	0.000	0.000	0.000	0.000
74	A	83	TRP	0	-0.039	0.014	29.401	0.018	0.018	0.000	0.000	0.000	0.000
75	A	84	ASN	0	0.069	0.021	31.670	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.009	-0.001	32.105	0.008	0.008	0.000	0.000	0.000	0.000
77	A	86	ASN	0	-0.034	-0.018	33.045	0.012	0.012	0.000	0.000	0.000	0.000
78	A	87	CYS	0	-0.100	-0.056	32.126	0.004	0.004	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.090	0.046	28.605	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.001	0.006	30.222	0.007	0.007	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.003	-0.005	28.795	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	92	ASN	0	0.013	-0.010	28.251	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.711	-0.794	25.485	0.121	0.121	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.063	-0.016	21.928	0.021	0.021	0.000	0.000	0.000	0.000
85	A	95	ALA	0	0.018	0.001	23.343	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	96	LEU	0	0.013	0.026	21.848	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	VAL	0	-0.036	-0.018	22.081	0.014	0.014	0.000	0.000	0.000	0.000
88	A	98	LYS	1	0.970	0.997	22.433	0.172	0.172	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.053	-0.030	19.191	0.016	0.016	0.000	0.000	0.000	0.000
90	A	100	SER	0	-0.034	-0.058	23.799	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.909	0.953	23.383	0.354	0.354	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.027	-0.017	21.071	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	ALA	0	-0.008	0.000	17.373	0.001	0.001	0.000	0.000	0.000	0.000
94	A	104	GLN	0	-0.050	-0.019	17.834	0.032	0.032	0.000	0.000	0.000	0.000
95	A	105	LEU	0	0.017	-0.004	13.261	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	106	GLY	0	-0.009	0.013	12.724	-0.210	-0.210	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.948	-0.990	12.069	-1.409	-1.409	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.961	0.992	7.279	2.593	2.593	0.000	0.000	0.000	0.000
99	A	109	VAL	0	-0.044	-0.002	6.315	-0.755	-0.755	0.000	0.000	0.000	0.000
100	A	110	GLN	0	-0.032	-0.009	6.954	0.574	0.574	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.021	-0.012	8.618	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	112	ALA	0	-0.005	0.004	10.062	0.088	0.088	0.000	0.000	0.000	0.000
103	A	113	ASN	0	-0.002	-0.016	11.053	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.052	0.029	14.173	0.090	0.090	0.000	0.000	0.000	0.000
105	A	115	PRO	0	-0.048	-0.007	16.923	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	116	PRO	0	0.030	0.008	18.305	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.074	0.022	21.725	0.030	0.030	0.000	0.000	0.000	0.000
108	A	118	GLY	0	-0.072	-0.051	24.628	0.005	0.005	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.865	-0.918	19.868	0.236	0.236	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.051	-0.005	22.434	0.015	0.015	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.009	-0.001	17.007	0.008	0.008	0.000	0.000	0.000	0.000
112	A	122	PRO	0	0.026	0.017	19.712	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	123	ASN	0	0.037	-0.003	21.343	0.049	0.049	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.995	-0.995	20.831	0.494	0.494	0.000	0.000	0.000	0.000
115	A	125	ALA	0	-0.028	0.002	17.247	0.072	0.072	0.000	0.000	0.000	0.000
116	A	126	PRO	0	-0.008	0.001	12.918	0.032	0.032	0.000	0.000	0.000	0.000
117	A	127	CYS	0	0.018	0.010	11.081	0.221	0.221	0.000	0.000	0.000	0.000
118	A	128	TYR	0	-0.003	-0.022	8.730	0.268	0.268	0.000	0.000	0.000	0.000
119	A	129	ILE	0	-0.020	0.008	10.774	-0.244	-0.244	0.000	0.000	0.000	0.000
120	A	130	SER	0	0.009	-0.013	8.145	0.431	0.431	0.000	0.000	0.000	0.000
121	A	131	GLY	0	0.016	0.013	10.283	-0.254	-0.254	0.000	0.000	0.000	0.000
122	A	132	TRP	0	0.039	0.009	12.859	0.184	0.184	0.000	0.000	0.000	0.000
123	A	133	GLY	0	-0.006	0.001	15.530	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.864	0.924	17.541	-0.429	-0.429	0.000	0.000	0.000	0.000
125	A	135	LEU	0	-0.053	-0.025	19.541	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	136	TYR	0	-0.037	-0.024	18.708	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	137	THR	0	0.016	-0.008	20.585	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	138	GLY	0	0.081	0.050	22.873	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	139	GLY	0	-0.040	0.002	23.687	0.014	0.014	0.000	0.000	0.000	0.000
130	A	140	PRO	0	0.007	0.011	20.960	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	141	LEU	0	0.033	0.026	14.345	0.047	0.047	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.024	-0.005	15.313	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.837	-0.898	14.109	-0.332	-0.332	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.858	0.935	11.188	-0.542	-0.542	0.000	0.000	0.000	0.000
135	A	145	LEU	0	-0.081	-0.005	7.330	0.047	0.047	0.000	0.000	0.000	0.000
136	A	146	GLN	0	-0.011	-0.017	10.162	0.449	0.449	0.000	0.000	0.000	0.000
137	A	147	GLN	0	0.024	-0.005	5.625	1.809	1.809	0.000	0.000	0.000	0.000
138	A	148	ALA	0	-0.029	-0.005	9.595	0.018	0.018	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.009	0.008	11.636	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.044	-0.036	12.841	-0.180	-0.180	0.000	0.000	0.000	0.000
141	A	151	PRO	0	-0.007	0.000	15.811	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	152	THR	0	-0.024	-0.016	17.584	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	153	VAL	0	0.010	0.019	19.867	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.736	-0.869	23.594	0.299	0.299	0.000	0.000	0.000	0.000
145	A	155	TYR	0	0.041	0.000	25.374	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.909	-0.948	28.251	0.225	0.225	0.000	0.000	0.000	0.000
147	A	157	HIS	1	0.829	0.904	27.482	-0.319	-0.319	0.000	0.000	0.000	0.000
148	A	158	CYS	0	-0.040	0.002	22.186	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.016	-0.025	28.456	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	160	GLN	0	0.013	0.012	31.011	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	161	TRP	0	0.011	-0.014	33.615	0.005	0.005	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.836	-0.899	34.510	0.246	0.246	0.000	0.000	0.000	0.000
153	A	163	TRP	0	-0.019	-0.009	25.646	0.024	0.024	0.000	0.000	0.000	0.000
154	A	164	TRP	0	-0.013	-0.043	26.306	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	165	GLY	0	-0.024	0.001	31.258	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	166	ILE	0	-0.008	-0.018	33.530	0.003	0.003	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.035	-0.003	31.219	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	168	VAL	0	0.008	0.001	28.046	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	169	LYS	1	0.920	0.945	29.668	-0.127	-0.127	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.997	0.982	28.607	-0.145	-0.145	0.000	0.000	0.000	0.000
161	A	171	THR	0	-0.051	-0.004	26.924	0.010	0.010	0.000	0.000	0.000	0.000
162	A	172	MET	0	-0.008	0.035	24.546	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	173	VAL	0	0.040	0.028	19.518	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.060	0.036	17.919	0.020	0.020	0.000	0.000	0.000	0.000
165	A	176	GLY	0	0.004	-0.007	20.015	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	GLY	0	0.007	-0.005	20.701	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.881	-0.942	22.715	0.494	0.494	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.023	-0.011	22.151	0.032	0.032	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.958	0.997	16.668	-0.864	-0.864	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.007	0.010	19.017	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	182	GLY	0	0.051	0.014	17.316	0.098	0.098	0.000	0.000	0.000	0.000
172	A	183	CYS	0	-0.098	-0.082	18.229	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	184	ASN	0	0.021	0.005	13.582	0.119	0.119	0.000	0.000	0.000	0.000
174	A	185	GLY	0	0.050	0.046	14.482	0.034	0.034	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.787	-0.906	15.470	0.308	0.308	0.000	0.000	0.000	0.000
176	A	187	SER	0	0.039	0.025	17.749	0.018	0.018	0.000	0.000	0.000	0.000
177	A	188	GLY	0	0.056	0.017	19.720	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	189	GLY	0	-0.010	0.008	15.766	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	190	PRO	0	0.022	0.024	11.609	0.021	0.021	0.000	0.000	0.000	0.000
180	A	191	LEU	0	-0.057	-0.016	13.068	0.152	0.152	0.000	0.000	0.000	0.000
181	A	192	ASN	0	0.006	-0.002	8.844	-0.342	-0.342	0.000	0.000	0.000	0.000
182	A	194	PRO	0	0.011	0.022	9.656	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.026	0.014	11.253	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	196	ALA	0	-0.012	-0.018	13.598	0.051	0.051	0.000	0.000	0.000	0.000
185	A	197	ASP	-1	-0.924	-0.966	14.079	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	198	GLY	0	0.018	0.012	11.309	-0.056	-0.056	0.000	0.000	0.000	0.000
187	A	199	SER	0	-0.050	-0.009	9.491	0.048	0.048	0.000	0.000	0.000	0.000
188	A	200	TRP	0	0.015	0.001	6.814	0.394	0.394	0.000	0.000	0.000	0.000
189	A	201	GLN	0	0.052	0.024	10.020	-0.125	-0.125	0.000	0.000	0.000	0.000
190	A	202	VAL	0	-0.007	-0.001	12.708	0.142	0.142	0.000	0.000	0.000	0.000
191	A	203	HIS	0	0.015	-0.013	14.019	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	204	GLY	0	-0.038	-0.028	15.965	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	205	VAL	0	0.025	0.030	16.377	0.019	0.019	0.000	0.000	0.000	0.000
194	A	206	THR	0	-0.085	-0.057	17.336	0.016	0.016	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.055	-0.054	19.837	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	208	PHE	0	-0.009	-0.023	23.605	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	209	VAL	0	0.018	0.008	23.273	0.038	0.038	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.043	0.017	25.877	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	211	ALA	0	0.028	0.016	29.027	0.003	0.003	0.000	0.000	0.000	0.000
200	A	212	PHE	0	-0.057	-0.035	30.652	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	213	GLY	0	0.030	0.029	27.245	0.007	0.007	0.000	0.000	0.000	0.000
202	A	215	ASN	0	0.009	-0.022	22.650	0.023	0.023	0.000	0.000	0.000	0.000
203	A	216	THR	0	0.011	0.030	23.952	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	217	ILE	0	0.039	0.005	26.218	0.012	0.012	0.000	0.000	0.000	0.000
205	A	218	LYS	1	0.785	0.892	27.511	-0.310	-0.310	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.853	0.938	27.406	-0.289	-0.289	0.000	0.000	0.000	0.000
207	A	220	PRO	0	-0.028	0.004	23.083	0.014	0.014	0.000	0.000	0.000	0.000
208	A	221	THR	0	0.005	0.012	19.909	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	222	VAL	0	0.018	0.013	22.080	0.017	0.017	0.000	0.000	0.000	0.000
210	A	223	PHE	0	-0.004	-0.009	16.654	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	224	THR	0	-0.033	-0.034	21.323	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	225	ARG	1	0.886	0.930	20.936	-0.159	-0.159	0.000	0.000	0.000	0.000
213	A	226	VAL	0	0.045	0.021	18.065	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	227	SER	0	0.005	-0.005	21.052	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	228	ALA	0	-0.094	-0.045	22.411	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	229	PHE	0	-0.054	-0.039	24.351	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	230	ILE	0	0.041	0.027	21.233	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	231	ASP	-1	-0.865	-0.910	24.702	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	232	TRP	0	0.024	0.016	24.939	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	233	ILE	0	-0.027	-0.007	21.252	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	234	ASP	-1	-0.862	-0.935	24.167	-0.110	-0.110	0.000	0.000	0.000	0.000
222	A	235	GLU	-1	-0.912	-0.973	26.189	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	236	THR	0	-0.060	-0.023	26.944	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	237	ILE	0	-0.028	-0.013	22.011	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	238	ALA	0	-0.048	-0.028	26.316	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.075	-0.045	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	ASN	0	-0.072	-0.039	28.532	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)