FMO DATABASE

FMODB ID: 94652

Calculation Name: 4ALN-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ALN

Chain ID: F

ChEMBL ID:

UniProt ID: A0A0H3

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2352760.438295
FMO2-HF: Nuclear repulsion	2273786.250266
FMO2-HF: Total energy	-78974.188029
FMO2-MP2: Total energy	-79208.27608

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(F:3:ASN)

Summations of interaction energy for fragment #1(F:3:ASN)

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.
-20.269	-31.648	34.544	-12.993	-10.173	-0.062

Interaction energy analysis for fragmet #1(F:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.014

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	F	5	GLU	-1	-0.793	-0.892	1.791	-14.999	-28.382	33.230	-11.974	-7.874	-0.060
4	F	6	ASN	0	-0.118	-0.063	4.843	0.747	0.808	-0.001	-0.005	-0.055	0.000
5	F	7	LYS	1	0.901	0.980	6.369	2.695	2.695	0.000	0.000	0.000	0.000
6	F	8	THR	0	-0.008	-0.022	8.740	-0.058	-0.058	0.000	0.000	0.000	0.000
7	F	9	TYR	0	-0.022	0.012	6.890	-0.055	-0.055	0.000	0.000	0.000	0.000
8	F	10	VAL	0	0.037	0.024	12.347	0.062	0.062	0.000	0.000	0.000	0.000
9	F	11	ILE	0	-0.044	-0.030	12.025	0.015	0.015	0.000	0.000	0.000	0.000
10	F	12	MET	0	0.000	0.006	16.259	0.072	0.072	0.000	0.000	0.000	0.000
11	F	13	GLY	0	0.049	0.023	19.587	0.000	0.000	0.000	0.000	0.000	0.000
12	F	14	ILE	0	-0.076	-0.034	17.210	0.025	0.025	0.000	0.000	0.000	0.000
13	F	15	ALA	0	-0.052	-0.027	21.334	0.033	0.033	0.000	0.000	0.000	0.000
14	F	16	ASN	0	0.025	-0.007	23.802	0.010	0.010	0.000	0.000	0.000	0.000
15	F	17	LYS	1	1.023	1.007	21.626	0.283	0.283	0.000	0.000	0.000	0.000
16	F	18	ARG	1	0.887	0.939	20.869	0.274	0.274	0.000	0.000	0.000	0.000
17	F	19	SER	0	0.080	0.066	20.731	0.011	0.011	0.000	0.000	0.000	0.000
18	F	20	ILE	0	0.120	0.065	16.905	-0.043	-0.043	0.000	0.000	0.000	0.000
19	F	21	ALA	0	0.042	0.023	16.490	-0.067	-0.067	0.000	0.000	0.000	0.000
20	F	22	PHE	0	-0.007	-0.008	15.645	-0.092	-0.092	0.000	0.000	0.000	0.000
21	F	23	GLY	0	-0.028	-0.022	14.995	-0.062	-0.062	0.000	0.000	0.000	0.000
22	F	24	VAL	0	0.016	-0.005	11.236	-0.116	-0.116	0.000	0.000	0.000	0.000
23	F	25	ALA	0	0.031	0.014	10.821	-0.265	-0.265	0.000	0.000	0.000	0.000
24	F	26	LYS	1	0.944	0.974	11.153	0.417	0.417	0.000	0.000	0.000	0.000
25	F	27	VAL	0	-0.025	0.007	6.804	-0.043	-0.043	0.000	0.000	0.000	0.000
26	F	28	LEU	0	0.031	0.003	6.696	-0.435	-0.435	0.000	0.000	0.000	0.000
27	F	29	ASP	-1	-0.818	-0.910	7.056	-1.875	-1.875	0.000	0.000	0.000	0.000
28	F	30	GLN	0	-0.054	-0.020	7.808	-0.287	-0.287	0.000	0.000	0.000	0.000
29	F	31	LEU	0	-0.059	-0.031	2.530	-0.975	0.123	1.293	-0.595	-1.796	0.001
30	F	32	GLY	0	0.001	0.005	3.336	-3.381	-2.726	0.024	-0.396	-0.283	-0.003
31	F	33	ALA	0	-0.014	0.010	5.734	-0.215	-0.215	0.000	0.000	0.000	0.000
32	F	34	LYS	1	0.917	0.961	7.554	1.902	1.902	0.000	0.000	0.000	0.000
33	F	35	LEU	0	-0.023	-0.018	10.115	0.050	0.050	0.000	0.000	0.000	0.000
34	F	36	VAL	0	0.044	0.023	13.291	0.158	0.158	0.000	0.000	0.000	0.000
35	F	37	PHE	0	-0.018	-0.001	15.008	-0.024	-0.024	0.000	0.000	0.000	0.000
36	F	38	THR	0	0.060	0.029	19.043	0.045	0.045	0.000	0.000	0.000	0.000
37	F	39	TYR	0	-0.044	-0.015	22.174	-0.011	-0.011	0.000	0.000	0.000	0.000
38	F	40	ARG	1	1.024	1.022	24.932	0.336	0.336	0.000	0.000	0.000	0.000
39	F	41	LYS	1	0.946	0.952	28.268	0.279	0.279	0.000	0.000	0.000	0.000
40	F	42	GLU	-1	-0.733	-0.868	29.703	-0.350	-0.350	0.000	0.000	0.000	0.000
41	F	43	ARG	1	0.881	0.926	30.938	0.235	0.235	0.000	0.000	0.000	0.000
42	F	44	SER	0	-0.071	-0.039	27.170	-0.002	-0.002	0.000	0.000	0.000	0.000
43	F	45	ARG	1	1.000	1.023	26.436	0.413	0.413	0.000	0.000	0.000	0.000
44	F	46	LYS	1	0.962	0.968	26.118	0.265	0.265	0.000	0.000	0.000	0.000
45	F	47	GLU	-1	-0.927	-0.967	24.867	-0.380	-0.380	0.000	0.000	0.000	0.000
46	F	48	LEU	0	0.036	0.009	20.413	-0.016	-0.016	0.000	0.000	0.000	0.000
47	F	49	GLU	-1	-0.915	-0.948	22.006	-0.438	-0.438	0.000	0.000	0.000	0.000
48	F	50	LYS	1	0.933	0.955	23.018	0.312	0.312	0.000	0.000	0.000	0.000
49	F	51	LEU	0	-0.044	-0.024	20.045	-0.002	-0.002	0.000	0.000	0.000	0.000
50	F	52	LEU	0	-0.023	-0.017	17.893	-0.035	-0.035	0.000	0.000	0.000	0.000
51	F	53	GLU	-1	-0.945	-0.962	18.210	-0.428	-0.428	0.000	0.000	0.000	0.000
52	F	54	GLN	0	-0.134	-0.066	18.238	0.004	0.004	0.000	0.000	0.000	0.000
53	F	55	LEU	0	-0.063	-0.011	13.917	-0.008	-0.008	0.000	0.000	0.000	0.000
54	F	56	ASN	0	-0.027	-0.005	11.519	0.257	0.257	0.000	0.000	0.000	0.000
55	F	57	GLN	0	-0.005	-0.024	10.931	-0.109	-0.109	0.000	0.000	0.000	0.000
56	F	58	PRO	0	-0.045	0.001	12.741	0.132	0.132	0.000	0.000	0.000	0.000
57	F	59	GLU	-1	-0.888	-0.960	15.633	-0.619	-0.619	0.000	0.000	0.000	0.000
58	F	60	ALA	0	-0.018	0.000	17.639	-0.078	-0.078	0.000	0.000	0.000	0.000
59	F	61	HIS	1	0.911	0.961	16.786	0.928	0.928	0.000	0.000	0.000	0.000
60	F	62	LEU	0	-0.036	-0.017	19.991	-0.034	-0.034	0.000	0.000	0.000	0.000
61	F	63	TYR	0	0.000	-0.026	20.845	0.012	0.012	0.000	0.000	0.000	0.000
62	F	64	GLN	0	-0.049	-0.019	24.562	-0.011	-0.011	0.000	0.000	0.000	0.000
63	F	65	ILE	0	0.041	0.020	23.748	0.005	0.005	0.000	0.000	0.000	0.000
64	F	66	ASP	-1	-0.928	-0.968	27.129	-0.323	-0.323	0.000	0.000	0.000	0.000
65	F	67	VAL	0	-0.002	-0.006	25.226	0.012	0.012	0.000	0.000	0.000	0.000
66	F	68	GLN	0	-0.109	-0.047	28.410	0.028	0.028	0.000	0.000	0.000	0.000
67	F	69	SER	0	-0.044	-0.044	31.480	0.022	0.022	0.000	0.000	0.000	0.000
68	F	70	ASP	-1	-0.851	-0.916	31.445	-0.275	-0.275	0.000	0.000	0.000	0.000
69	F	71	GLU	-1	-0.971	-0.975	31.229	-0.267	-0.267	0.000	0.000	0.000	0.000
70	F	72	GLU	-1	-0.818	-0.916	29.975	-0.344	-0.344	0.000	0.000	0.000	0.000
71	F	73	VAL	0	-0.053	-0.017	25.775	-0.031	-0.031	0.000	0.000	0.000	0.000
72	F	74	ILE	0	0.012	0.010	26.765	-0.027	-0.027	0.000	0.000	0.000	0.000
73	F	75	ASN	0	-0.030	-0.017	27.891	-0.009	-0.009	0.000	0.000	0.000	0.000
74	F	76	GLY	0	-0.001	-0.022	26.038	-0.018	-0.018	0.000	0.000	0.000	0.000
75	F	77	PHE	0	0.011	-0.001	20.016	-0.043	-0.043	0.000	0.000	0.000	0.000
76	F	78	GLU	-1	-0.877	-0.928	23.725	-0.369	-0.369	0.000	0.000	0.000	0.000
77	F	79	GLN	0	-0.094	-0.037	25.558	0.016	0.016	0.000	0.000	0.000	0.000
78	F	80	ILE	0	-0.009	0.007	19.374	-0.024	-0.024	0.000	0.000	0.000	0.000
79	F	81	GLY	0	0.045	0.018	21.414	-0.044	-0.044	0.000	0.000	0.000	0.000
80	F	82	LYS	1	0.842	0.922	22.591	0.336	0.336	0.000	0.000	0.000	0.000
81	F	83	ASP	-1	-0.874	-0.943	22.687	-0.498	-0.498	0.000	0.000	0.000	0.000
82	F	84	VAL	0	-0.123	-0.056	16.980	-0.044	-0.044	0.000	0.000	0.000	0.000
83	F	85	GLY	0	-0.030	-0.004	18.235	-0.060	-0.060	0.000	0.000	0.000	0.000
84	F	86	ASN	0	-0.045	-0.046	17.791	0.011	0.011	0.000	0.000	0.000	0.000
85	F	87	ILE	0	-0.037	-0.023	14.770	-0.103	-0.103	0.000	0.000	0.000	0.000
86	F	88	ASP	-1	-0.740	-0.865	10.680	-1.653	-1.653	0.000	0.000	0.000	0.000
87	F	89	GLY	0	0.031	-0.064	12.535	0.042	0.042	0.000	0.000	0.000	0.000
88	F	90	VAL	0	-0.018	-0.005	13.523	-0.026	-0.026	0.000	0.000	0.000	0.000
89	F	91	TYR	0	-0.002	-0.015	13.532	0.063	0.063	0.000	0.000	0.000	0.000
90	F	92	HIS	0	0.028	-0.019	15.490	0.009	0.009	0.000	0.000	0.000	0.000
91	F	93	SER	0	-0.026	-0.007	18.523	0.066	0.066	0.000	0.000	0.000	0.000
92	F	94	ILE	0	-0.020	-0.014	20.147	0.029	0.029	0.000	0.000	0.000	0.000
93	F	109	THR	0	0.067	0.019	41.061	-0.001	-0.001	0.000	0.000	0.000	0.000
94	F	110	SER	0	-0.077	-0.023	43.068	0.000	0.000	0.000	0.000	0.000	0.000
95	F	111	ARG	1	1.032	1.010	42.399	0.115	0.115	0.000	0.000	0.000	0.000
96	F	112	GLU	-1	-0.856	-0.941	41.440	-0.141	-0.141	0.000	0.000	0.000	0.000
97	F	113	GLY	0	0.009	0.000	38.979	-0.009	-0.009	0.000	0.000	0.000	0.000
98	F	114	PHE	0	-0.006	-0.003	37.429	-0.011	-0.011	0.000	0.000	0.000	0.000
99	F	115	LEU	0	0.015	-0.007	36.463	-0.009	-0.009	0.000	0.000	0.000	0.000
100	F	116	LEU	0	0.028	0.040	35.114	-0.011	-0.011	0.000	0.000	0.000	0.000
101	F	117	ALA	0	-0.001	-0.011	32.981	-0.017	-0.017	0.000	0.000	0.000	0.000
102	F	118	GLN	0	-0.008	0.000	31.645	-0.021	-0.021	0.000	0.000	0.000	0.000
103	F	119	ASP	-1	-0.874	-0.932	31.245	-0.269	-0.269	0.000	0.000	0.000	0.000
104	F	120	ILE	0	0.020	0.004	28.635	-0.021	-0.021	0.000	0.000	0.000	0.000
105	F	121	SER	0	-0.113	-0.016	27.354	-0.030	-0.030	0.000	0.000	0.000	0.000
106	F	122	SER	0	-0.010	-0.020	26.418	-0.025	-0.025	0.000	0.000	0.000	0.000
107	F	123	TYR	0	0.050	0.030	27.253	-0.015	-0.015	0.000	0.000	0.000	0.000
108	F	124	SER	0	0.013	-0.041	26.285	-0.021	-0.021	0.000	0.000	0.000	0.000
109	F	125	LEU	0	-0.022	-0.002	20.891	-0.027	-0.027	0.000	0.000	0.000	0.000
110	F	126	THR	0	0.052	0.033	24.268	-0.017	-0.017	0.000	0.000	0.000	0.000
111	F	127	ILE	0	-0.026	0.014	26.524	-0.007	-0.007	0.000	0.000	0.000	0.000
112	F	128	VAL	0	0.045	0.011	21.310	-0.011	-0.011	0.000	0.000	0.000	0.000
113	F	129	ALA	0	-0.022	0.010	22.005	-0.029	-0.029	0.000	0.000	0.000	0.000
114	F	130	HIS	0	-0.048	-0.020	23.068	0.003	0.003	0.000	0.000	0.000	0.000
115	F	131	GLU	-1	-0.851	-0.950	25.076	-0.355	-0.355	0.000	0.000	0.000	0.000
116	F	132	ALA	0	0.013	-0.004	19.391	-0.014	-0.014	0.000	0.000	0.000	0.000
117	F	133	LYS	1	0.940	0.989	20.787	0.276	0.276	0.000	0.000	0.000	0.000
118	F	134	LYS	1	0.835	0.922	22.105	0.353	0.353	0.000	0.000	0.000	0.000
119	F	135	LEU	0	-0.095	-0.045	19.378	0.004	0.004	0.000	0.000	0.000	0.000
120	F	136	MET	0	-0.026	0.044	15.340	-0.075	-0.075	0.000	0.000	0.000	0.000
121	F	137	PRO	0	0.007	0.016	18.768	0.054	0.054	0.000	0.000	0.000	0.000
122	F	138	GLU	-1	-0.967	-0.990	17.064	-0.426	-0.426	0.000	0.000	0.000	0.000
123	F	139	GLY	0	0.013	0.013	17.353	0.038	0.038	0.000	0.000	0.000	0.000
124	F	140	GLY	0	0.010	-0.009	13.869	-0.106	-0.106	0.000	0.000	0.000	0.000
125	F	141	SER	0	-0.096	-0.026	11.941	0.151	0.151	0.000	0.000	0.000	0.000
126	F	142	ILE	0	0.045	0.014	14.011	-0.116	-0.116	0.000	0.000	0.000	0.000
127	F	143	VAL	0	-0.008	-0.009	12.456	0.055	0.055	0.000	0.000	0.000	0.000
128	F	144	ALA	0	0.016	0.033	15.779	-0.024	-0.024	0.000	0.000	0.000	0.000
129	F	145	THR	0	-0.045	-0.008	16.600	-0.005	-0.005	0.000	0.000	0.000	0.000
130	F	146	THR	0	0.027	0.021	18.818	0.032	0.032	0.000	0.000	0.000	0.000
131	F	147	TYR	0	-0.033	-0.024	22.014	0.010	0.010	0.000	0.000	0.000	0.000
132	F	148	LEU	0	0.052	0.033	21.675	-0.001	-0.001	0.000	0.000	0.000	0.000
133	F	149	GLY	0	-0.022	-0.028	23.373	0.023	0.023	0.000	0.000	0.000	0.000
134	F	150	GLY	0	-0.082	-0.050	26.613	-0.018	-0.018	0.000	0.000	0.000	0.000
135	F	151	GLU	-1	-0.870	-0.910	29.238	-0.156	-0.156	0.000	0.000	0.000	0.000
136	F	152	PHE	0	-0.060	-0.060	29.825	-0.023	-0.023	0.000	0.000	0.000	0.000
137	F	153	ALA	0	0.059	0.035	32.074	0.009	0.009	0.000	0.000	0.000	0.000
138	F	154	VAL	0	-0.024	0.009	33.350	0.000	0.000	0.000	0.000	0.000	0.000
139	F	155	GLN	0	0.007	0.000	35.998	0.013	0.013	0.000	0.000	0.000	0.000
140	F	156	ASN	0	-0.025	-0.023	39.741	-0.004	-0.004	0.000	0.000	0.000	0.000
141	F	157	TYR	0	-0.044	-0.010	39.583	-0.001	-0.001	0.000	0.000	0.000	0.000
142	F	158	ASN	0	0.099	0.041	32.917	-0.008	-0.008	0.000	0.000	0.000	0.000
143	F	159	VAL	0	0.040	0.011	35.668	-0.003	-0.003	0.000	0.000	0.000	0.000
144	F	160	MET	0	0.054	0.019	31.209	-0.010	-0.010	0.000	0.000	0.000	0.000
145	F	161	GLY	0	0.003	0.014	31.118	-0.013	-0.013	0.000	0.000	0.000	0.000
146	F	162	VAL	0	0.010	-0.003	31.414	-0.007	-0.007	0.000	0.000	0.000	0.000
147	F	163	ALA	0	0.011	0.001	30.901	-0.002	-0.002	0.000	0.000	0.000	0.000
148	F	164	LYS	1	0.902	0.957	26.334	0.276	0.276	0.000	0.000	0.000	0.000
149	F	165	ALA	0	0.042	0.029	27.699	-0.010	-0.010	0.000	0.000	0.000	0.000
150	F	166	SER	0	-0.012	-0.007	29.075	-0.005	-0.005	0.000	0.000	0.000	0.000
151	F	167	LEU	0	0.003	0.019	23.099	-0.003	-0.003	0.000	0.000	0.000	0.000
152	F	168	GLU	-1	-0.931	-0.976	24.239	-0.233	-0.233	0.000	0.000	0.000	0.000
153	F	169	ALA	0	-0.045	-0.025	25.146	0.000	0.000	0.000	0.000	0.000	0.000
154	F	170	ASN	0	-0.007	-0.029	25.951	0.007	0.007	0.000	0.000	0.000	0.000
155	F	171	VAL	0	-0.021	-0.010	20.588	-0.006	-0.006	0.000	0.000	0.000	0.000
156	F	172	LYS	1	0.960	0.989	22.938	0.185	0.185	0.000	0.000	0.000	0.000
157	F	173	TYR	0	-0.006	-0.016	24.807	0.011	0.011	0.000	0.000	0.000	0.000
158	F	174	LEU	0	0.010	0.025	23.270	0.002	0.002	0.000	0.000	0.000	0.000
159	F	175	ALA	0	-0.004	-0.003	21.248	-0.005	-0.005	0.000	0.000	0.000	0.000
160	F	176	LEU	0	-0.116	-0.060	22.163	0.015	0.015	0.000	0.000	0.000	0.000
161	F	177	ASP	-1	-0.959	-0.993	25.298	-0.223	-0.223	0.000	0.000	0.000	0.000
162	F	178	LEU	0	-0.007	-0.006	21.819	-0.003	-0.003	0.000	0.000	0.000	0.000
163	F	179	GLY	0	0.028	0.029	21.475	-0.015	-0.015	0.000	0.000	0.000	0.000
164	F	180	PRO	0	-0.058	-0.036	22.007	0.004	0.004	0.000	0.000	0.000	0.000
165	F	181	ASP	-1	-0.910	-0.946	22.841	-0.265	-0.265	0.000	0.000	0.000	0.000
166	F	182	ASN	0	-0.071	-0.042	16.399	-0.011	-0.011	0.000	0.000	0.000	0.000
167	F	183	ILE	0	-0.021	0.003	17.619	-0.077	-0.077	0.000	0.000	0.000	0.000
168	F	184	ARG	1	0.823	0.936	10.580	0.685	0.685	0.000	0.000	0.000	0.000
169	F	185	VAL	0	0.010	0.013	16.731	-0.088	-0.088	0.000	0.000	0.000	0.000
170	F	186	ASN	0	0.027	0.016	14.907	0.135	0.135	0.000	0.000	0.000	0.000
171	F	187	ALA	0	-0.008	-0.006	17.213	-0.057	-0.057	0.000	0.000	0.000	0.000
172	F	188	ILE	0	-0.017	0.005	13.063	-0.002	-0.002	0.000	0.000	0.000	0.000
173	F	189	SER	0	0.011	-0.028	17.410	0.000	0.000	0.000	0.000	0.000	0.000
174	F	190	ALA	0	-0.026	-0.012	19.422	0.008	0.008	0.000	0.000	0.000	0.000
175	F	191	GLY	0	0.008	0.008	20.360	0.034	0.034	0.000	0.000	0.000	0.000
176	F	222	ASP	-1	-0.799	-0.918	17.082	-0.384	-0.384	0.000	0.000	0.000	0.000
177	F	223	GLN	0	-0.058	-0.035	16.557	-0.046	-0.046	0.000	0.000	0.000	0.000
178	F	224	VAL	0	0.002	0.011	11.885	-0.116	-0.116	0.000	0.000	0.000	0.000
179	F	225	GLU	-1	-0.958	-0.967	12.081	-0.455	-0.455	0.000	0.000	0.000	0.000
180	F	226	VAL	0	0.008	0.001	12.459	-0.081	-0.081	0.000	0.000	0.000	0.000
181	F	227	GLY	0	0.023	0.004	11.059	-0.118	-0.118	0.000	0.000	0.000	0.000
182	F	228	LYS	1	0.967	0.985	7.816	0.090	0.090	0.000	0.000	0.000	0.000
183	F	229	THR	0	0.020	0.025	7.751	-0.378	-0.378	0.000	0.000	0.000	0.000
184	F	230	ALA	0	0.007	-0.006	9.603	-0.035	-0.035	0.000	0.000	0.000	0.000
185	F	231	ALA	0	0.009	0.012	4.844	-0.121	-0.121	0.000	0.000	0.000	0.000
186	F	232	TYR	0	-0.011	-0.003	6.135	-0.176	-0.176	0.000	0.000	0.000	0.000
187	F	233	LEU	0	-0.030	0.019	6.994	0.276	0.276	0.000	0.000	0.000	0.000
188	F	234	LEU	0	-0.017	-0.002	8.343	0.186	0.186	0.000	0.000	0.000	0.000
189	F	235	SER	0	-0.047	-0.030	4.767	0.041	0.050	-0.001	-0.007	-0.001	0.000
190	F	236	ASP	-1	-0.902	-0.970	6.666	0.830	0.830	0.000	0.000	0.000	0.000
191	F	237	LEU	0	0.033	0.008	3.945	0.097	0.278	-0.001	-0.016	-0.164	0.000
192	F	238	SER	0	-0.051	-0.052	6.794	0.198	0.198	0.000	0.000	0.000	0.000
193	F	239	SER	0	-0.003	-0.003	10.060	-0.086	-0.086	0.000	0.000	0.000	0.000
194	F	240	GLY	0	-0.013	0.000	12.032	0.000	0.000	0.000	0.000	0.000	0.000
195	F	241	VAL	0	-0.087	-0.028	13.360	0.003	0.003	0.000	0.000	0.000	0.000
196	F	242	THR	0	0.054	0.002	15.291	-0.110	-0.110	0.000	0.000	0.000	0.000
197	F	243	GLY	0	0.025	0.004	17.927	0.045	0.045	0.000	0.000	0.000	0.000
198	F	244	GLU	-1	-0.964	-0.966	16.968	-0.133	-0.133	0.000	0.000	0.000	0.000
199	F	245	ASN	0	-0.017	-0.027	18.485	-0.095	-0.095	0.000	0.000	0.000	0.000
200	F	246	ILE	0	0.007	-0.002	13.643	0.037	0.037	0.000	0.000	0.000	0.000
201	F	247	HIS	0	-0.008	-0.003	17.608	-0.054	-0.054	0.000	0.000	0.000	0.000
202	F	248	VAL	0	-0.056	-0.021	14.633	0.008	0.008	0.000	0.000	0.000	0.000
203	F	249	ASP	-1	-0.736	-0.884	17.744	-0.205	-0.205	0.000	0.000	0.000	0.000
204	F	250	SER	0	-0.051	-0.035	19.992	0.037	0.037	0.000	0.000	0.000	0.000
205	F	251	GLY	0	-0.004	-0.009	21.202	0.029	0.029	0.000	0.000	0.000	0.000
206	F	252	PHE	0	-0.029	-0.001	22.734	0.023	0.023	0.000	0.000	0.000	0.000
207	F	253	HIS	0	-0.044	-0.024	21.318	0.028	0.028	0.000	0.000	0.000	0.000
208	F	254	ALA	0	-0.033	0.002	25.273	0.009	0.009	0.000	0.000	0.000	0.000
209	F	255	ILE	0	-0.076	-0.027	27.013	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:3:ASN)