FMO DATABASE

FMODB ID: 72R8K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2357358.666414
FMO2-HF: Nuclear repulsion	2278381.273018
FMO2-HF: Total energy	-78977.393396
FMO2-MP2: Total energy	-79211.104833

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.
-28.381	-23.738	15.586	-9.863	-10.362	-0.065

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 : -0.044 / q_NPA : -0.024

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	-0.814	-0.898	1.846	-17.029	-17.616	12.482	-6.712	-5.182	-0.048
4	F	6	ASN	0	-0.107	-0.061	5.060	1.207	1.271	-0.001	-0.004	-0.059	0.000
5	F	7	LYS	1	0.868	0.944	6.403	2.228	2.228	0.000	0.000	0.000	0.000
6	F	8	THR	0	-0.017	-0.010	9.121	-0.103	-0.103	0.000	0.000	0.000	0.000
7	F	9	TYR	0	-0.017	-0.014	6.568	-0.079	-0.079	0.000	0.000	0.000	0.000
8	F	10	VAL	0	0.024	0.015	11.854	0.049	0.049	0.000	0.000	0.000	0.000
9	F	11	ILE	0	-0.045	-0.018	11.528	-0.019	-0.019	0.000	0.000	0.000	0.000
10	F	12	MET	0	0.012	0.011	15.456	0.090	0.090	0.000	0.000	0.000	0.000
11	F	13	GLY	0	0.062	0.025	18.379	-0.008	-0.008	0.000	0.000	0.000	0.000
12	F	14	ILE	0	-0.097	-0.043	16.170	0.031	0.031	0.000	0.000	0.000	0.000
13	F	15	ALA	0	-0.022	-0.015	20.393	0.035	0.035	0.000	0.000	0.000	0.000
14	F	16	ASN	0	-0.027	-0.033	22.742	0.031	0.031	0.000	0.000	0.000	0.000
15	F	17	LYS	1	0.888	0.923	20.956	0.387	0.387	0.000	0.000	0.000	0.000
16	F	18	ARG	1	0.923	0.968	20.722	0.304	0.304	0.000	0.000	0.000	0.000
17	F	19	SER	0	0.035	0.033	20.180	0.022	0.022	0.000	0.000	0.000	0.000
18	F	20	ILE	0	0.089	0.032	16.011	-0.055	-0.055	0.000	0.000	0.000	0.000
19	F	21	ALA	0	0.055	0.033	15.237	-0.086	-0.086	0.000	0.000	0.000	0.000
20	F	22	PHE	0	0.016	0.001	14.617	-0.123	-0.123	0.000	0.000	0.000	0.000
21	F	23	GLY	0	-0.044	-0.020	14.173	-0.067	-0.067	0.000	0.000	0.000	0.000
22	F	24	VAL	0	0.036	0.012	10.007	-0.146	-0.146	0.000	0.000	0.000	0.000
23	F	25	ALA	0	0.002	0.003	9.838	-0.358	-0.358	0.000	0.000	0.000	0.000
24	F	26	LYS	1	0.917	0.969	10.716	0.557	0.557	0.000	0.000	0.000	0.000
25	F	27	VAL	0	-0.005	0.004	6.239	-0.067	-0.067	0.000	0.000	0.000	0.000
26	F	28	LEU	0	0.027	0.007	5.440	-0.768	-0.768	0.000	0.000	0.000	0.000
27	F	29	ASP	-1	-0.798	-0.871	6.628	-2.573	-2.573	0.000	0.000	0.000	0.000
28	F	30	GLN	0	-0.058	-0.024	7.378	-0.257	-0.257	0.000	0.000	0.000	0.000
29	F	31	LEU	0	-0.032	-0.016	2.275	-0.950	0.354	2.360	-1.027	-2.637	0.001
30	F	32	GLY	0	0.030	0.011	2.604	-7.647	-5.401	0.589	-1.624	-1.211	-0.019
31	F	33	ALA	0	-0.001	0.018	5.068	0.527	0.562	-0.001	-0.003	-0.031	0.000
32	F	34	LYS	1	0.922	0.976	7.493	1.921	1.921	0.000	0.000	0.000	0.000
33	F	35	LEU	0	-0.049	-0.032	9.549	-0.002	-0.002	0.000	0.000	0.000	0.000
34	F	36	VAL	0	0.021	0.011	13.297	0.189	0.189	0.000	0.000	0.000	0.000
35	F	37	PHE	0	-0.008	-0.009	14.569	-0.024	-0.024	0.000	0.000	0.000	0.000
36	F	38	THR	0	0.038	0.017	18.519	0.069	0.069	0.000	0.000	0.000	0.000
37	F	39	TYR	0	-0.051	-0.037	21.477	-0.006	-0.006	0.000	0.000	0.000	0.000
38	F	40	ARG	1	0.915	0.937	24.277	0.347	0.347	0.000	0.000	0.000	0.000
39	F	41	LYS	1	0.939	0.959	27.527	0.306	0.306	0.000	0.000	0.000	0.000
40	F	42	GLU	-1	-0.720	-0.831	29.259	-0.398	-0.398	0.000	0.000	0.000	0.000
41	F	43	ARG	1	0.889	0.934	30.299	0.257	0.257	0.000	0.000	0.000	0.000
42	F	44	SER	0	-0.049	-0.042	26.243	-0.006	-0.006	0.000	0.000	0.000	0.000
43	F	45	ARG	1	0.878	0.956	25.707	0.466	0.466	0.000	0.000	0.000	0.000
44	F	46	LYS	1	0.978	0.983	25.659	0.310	0.310	0.000	0.000	0.000	0.000
45	F	47	GLU	-1	-0.778	-0.861	24.124	-0.456	-0.456	0.000	0.000	0.000	0.000
46	F	48	LEU	0	0.029	0.002	19.192	-0.022	-0.022	0.000	0.000	0.000	0.000
47	F	49	GLU	-1	-0.817	-0.908	21.470	-0.537	-0.537	0.000	0.000	0.000	0.000
48	F	50	LYS	1	0.763	0.854	22.416	0.408	0.408	0.000	0.000	0.000	0.000
49	F	51	LEU	0	-0.089	-0.039	19.267	0.007	0.007	0.000	0.000	0.000	0.000
50	F	52	LEU	0	0.026	0.012	17.174	-0.060	-0.060	0.000	0.000	0.000	0.000
51	F	53	GLU	-1	-0.808	-0.872	17.763	-0.504	-0.504	0.000	0.000	0.000	0.000
52	F	54	GLN	0	-0.106	-0.049	17.921	0.038	0.038	0.000	0.000	0.000	0.000
53	F	55	LEU	0	-0.071	-0.027	13.229	-0.029	-0.029	0.000	0.000	0.000	0.000
54	F	56	ASN	0	-0.057	-0.039	10.936	0.305	0.305	0.000	0.000	0.000	0.000
55	F	57	GLN	0	-0.024	-0.039	10.560	0.026	0.026	0.000	0.000	0.000	0.000
56	F	58	PRO	0	-0.016	0.013	12.831	0.152	0.152	0.000	0.000	0.000	0.000
57	F	59	GLU	-1	-0.823	-0.920	15.773	-0.820	-0.820	0.000	0.000	0.000	0.000
58	F	60	ALA	0	-0.009	0.002	18.035	-0.078	-0.078	0.000	0.000	0.000	0.000
59	F	61	HIS	1	0.848	0.919	16.978	0.998	0.998	0.000	0.000	0.000	0.000
60	F	62	LEU	0	-0.039	-0.008	19.815	-0.043	-0.043	0.000	0.000	0.000	0.000
61	F	63	TYR	0	-0.014	-0.045	20.982	0.029	0.029	0.000	0.000	0.000	0.000
62	F	64	GLN	0	-0.058	-0.033	24.186	-0.009	-0.009	0.000	0.000	0.000	0.000
63	F	65	ILE	0	0.041	0.014	23.031	0.002	0.002	0.000	0.000	0.000	0.000
64	F	66	ASP	-1	-0.861	-0.919	26.052	-0.335	-0.335	0.000	0.000	0.000	0.000
65	F	67	VAL	0	-0.004	-0.017	23.820	0.011	0.011	0.000	0.000	0.000	0.000
66	F	68	GLN	0	-0.089	-0.023	27.176	0.027	0.027	0.000	0.000	0.000	0.000
67	F	69	SER	0	-0.056	-0.039	30.157	0.028	0.028	0.000	0.000	0.000	0.000
68	F	70	ASP	-1	-0.776	-0.904	30.327	-0.270	-0.270	0.000	0.000	0.000	0.000
69	F	71	GLU	-1	-0.950	-0.968	30.405	-0.259	-0.259	0.000	0.000	0.000	0.000
70	F	72	GLU	-1	-0.811	-0.887	29.019	-0.339	-0.339	0.000	0.000	0.000	0.000
71	F	73	VAL	0	-0.027	-0.016	24.723	-0.035	-0.035	0.000	0.000	0.000	0.000
72	F	74	ILE	0	0.018	0.015	25.947	-0.029	-0.029	0.000	0.000	0.000	0.000
73	F	75	ASN	0	-0.058	-0.042	27.391	-0.016	-0.016	0.000	0.000	0.000	0.000
74	F	76	GLY	0	0.010	0.006	25.549	-0.015	-0.015	0.000	0.000	0.000	0.000
75	F	77	PHE	0	0.004	-0.011	18.915	-0.052	-0.052	0.000	0.000	0.000	0.000
76	F	78	GLU	-1	-0.800	-0.870	23.414	-0.383	-0.383	0.000	0.000	0.000	0.000
77	F	79	GLN	0	-0.048	-0.037	25.751	0.026	0.026	0.000	0.000	0.000	0.000
78	F	80	ILE	0	-0.025	-0.003	19.082	-0.032	-0.032	0.000	0.000	0.000	0.000
79	F	81	GLY	0	0.049	0.016	21.327	-0.049	-0.049	0.000	0.000	0.000	0.000
80	F	82	LYS	1	0.715	0.836	22.869	0.358	0.358	0.000	0.000	0.000	0.000
81	F	83	ASP	-1	-0.836	-0.891	22.811	-0.528	-0.528	0.000	0.000	0.000	0.000
82	F	84	VAL	0	-0.114	-0.057	16.838	-0.066	-0.066	0.000	0.000	0.000	0.000
83	F	85	GLY	0	-0.006	0.008	18.126	-0.078	-0.078	0.000	0.000	0.000	0.000
84	F	86	ASN	0	-0.003	-0.012	17.674	0.013	0.013	0.000	0.000	0.000	0.000
85	F	87	ILE	0	-0.049	-0.033	14.542	-0.128	-0.128	0.000	0.000	0.000	0.000
86	F	88	ASP	-1	-0.756	-0.854	9.997	-1.515	-1.515	0.000	0.000	0.000	0.000
87	F	89	GLY	0	0.033	-0.023	11.800	0.111	0.111	0.000	0.000	0.000	0.000
88	F	90	VAL	0	-0.028	-0.006	12.715	-0.056	-0.056	0.000	0.000	0.000	0.000
89	F	91	TYR	0	0.021	0.000	12.448	0.046	0.046	0.000	0.000	0.000	0.000
90	F	92	HIS	0	0.037	0.000	14.418	0.001	0.001	0.000	0.000	0.000	0.000
91	F	93	SER	0	-0.018	-0.010	17.442	0.084	0.084	0.000	0.000	0.000	0.000
92	F	94	ILE	0	-0.074	-0.036	19.173	0.035	0.035	0.000	0.000	0.000	0.000
93	F	109	THR	0	0.035	0.012	39.665	-0.003	-0.003	0.000	0.000	0.000	0.000
94	F	110	SER	0	-0.055	-0.058	42.598	0.002	0.002	0.000	0.000	0.000	0.000
95	F	111	ARG	1	0.990	0.994	41.345	0.099	0.099	0.000	0.000	0.000	0.000
96	F	112	GLU	-1	-0.803	-0.889	40.331	-0.127	-0.127	0.000	0.000	0.000	0.000
97	F	113	GLY	0	0.016	0.015	38.231	-0.010	-0.010	0.000	0.000	0.000	0.000
98	F	114	PHE	0	-0.007	-0.010	36.588	-0.011	-0.011	0.000	0.000	0.000	0.000
99	F	115	LEU	0	0.009	-0.009	35.615	-0.007	-0.007	0.000	0.000	0.000	0.000
100	F	116	LEU	0	0.032	0.032	34.010	-0.009	-0.009	0.000	0.000	0.000	0.000
101	F	117	ALA	0	-0.011	-0.004	32.193	-0.017	-0.017	0.000	0.000	0.000	0.000
102	F	118	GLN	0	-0.002	-0.001	30.832	-0.023	-0.023	0.000	0.000	0.000	0.000
103	F	119	ASP	-1	-0.851	-0.933	30.354	-0.261	-0.261	0.000	0.000	0.000	0.000
104	F	120	ILE	0	0.032	0.015	27.943	-0.021	-0.021	0.000	0.000	0.000	0.000
105	F	121	SER	0	-0.090	-0.040	26.489	-0.033	-0.033	0.000	0.000	0.000	0.000
106	F	122	SER	0	-0.002	0.002	25.631	-0.018	-0.018	0.000	0.000	0.000	0.000
107	F	123	TYR	0	-0.029	-0.010	26.314	-0.011	-0.011	0.000	0.000	0.000	0.000
108	F	124	SER	0	0.020	-0.017	25.447	-0.019	-0.019	0.000	0.000	0.000	0.000
109	F	125	LEU	0	-0.006	0.006	19.479	-0.031	-0.031	0.000	0.000	0.000	0.000
110	F	126	THR	0	0.010	0.005	22.969	-0.014	-0.014	0.000	0.000	0.000	0.000
111	F	127	ILE	0	0.003	0.018	25.226	-0.008	-0.008	0.000	0.000	0.000	0.000
112	F	128	VAL	0	-0.002	-0.008	20.155	-0.016	-0.016	0.000	0.000	0.000	0.000
113	F	129	ALA	0	0.005	-0.001	20.592	-0.038	-0.038	0.000	0.000	0.000	0.000
114	F	130	HIS	0	-0.051	-0.023	21.593	0.016	0.016	0.000	0.000	0.000	0.000
115	F	131	GLU	-1	-0.781	-0.885	24.005	-0.319	-0.319	0.000	0.000	0.000	0.000
116	F	132	ALA	0	-0.004	-0.002	18.501	-0.013	-0.013	0.000	0.000	0.000	0.000
117	F	133	LYS	1	0.867	0.930	19.895	0.199	0.199	0.000	0.000	0.000	0.000
118	F	134	LYS	1	0.747	0.860	21.380	0.334	0.334	0.000	0.000	0.000	0.000
119	F	135	LEU	0	-0.058	-0.004	19.187	0.007	0.007	0.000	0.000	0.000	0.000
120	F	136	MET	0	-0.023	0.009	15.022	-0.069	-0.069	0.000	0.000	0.000	0.000
121	F	137	PRO	0	0.003	-0.006	18.468	0.057	0.057	0.000	0.000	0.000	0.000
122	F	138	GLU	-1	-0.963	-0.974	17.288	-0.319	-0.319	0.000	0.000	0.000	0.000
123	F	139	GLY	0	0.011	0.020	16.002	0.080	0.080	0.000	0.000	0.000	0.000
124	F	140	GLY	0	-0.001	-0.010	12.882	-0.099	-0.099	0.000	0.000	0.000	0.000
125	F	141	SER	0	-0.115	-0.058	10.505	0.172	0.172	0.000	0.000	0.000	0.000
126	F	142	ILE	0	0.026	0.019	12.577	-0.175	-0.175	0.000	0.000	0.000	0.000
127	F	143	VAL	0	-0.008	-0.006	11.116	0.083	0.083	0.000	0.000	0.000	0.000
128	F	144	ALA	0	0.055	0.034	14.495	-0.052	-0.052	0.000	0.000	0.000	0.000
129	F	145	THR	0	-0.079	-0.041	16.346	-0.056	-0.056	0.000	0.000	0.000	0.000
130	F	146	THR	0	0.015	0.012	18.589	0.018	0.018	0.000	0.000	0.000	0.000
131	F	147	TYR	0	0.007	-0.010	21.373	0.002	0.002	0.000	0.000	0.000	0.000
132	F	148	LEU	0	0.043	0.038	20.544	-0.009	-0.009	0.000	0.000	0.000	0.000
133	F	149	GLY	0	-0.020	-0.026	22.547	0.023	0.023	0.000	0.000	0.000	0.000
134	F	150	GLY	0	-0.071	-0.041	25.587	-0.022	-0.022	0.000	0.000	0.000	0.000
135	F	151	GLU	-1	-0.780	-0.867	28.177	-0.151	-0.151	0.000	0.000	0.000	0.000
136	F	152	PHE	0	-0.068	-0.062	28.972	-0.021	-0.021	0.000	0.000	0.000	0.000
137	F	153	ALA	0	-0.030	-0.010	31.227	0.007	0.007	0.000	0.000	0.000	0.000
138	F	154	VAL	0	-0.027	0.006	32.665	0.003	0.003	0.000	0.000	0.000	0.000
139	F	155	GLN	0	0.007	0.001	35.442	0.017	0.017	0.000	0.000	0.000	0.000
140	F	156	ASN	0	-0.016	-0.023	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
141	F	157	TYR	0	-0.017	-0.005	39.233	-0.001	-0.001	0.000	0.000	0.000	0.000
142	F	158	ASN	0	0.082	0.039	32.347	-0.012	-0.012	0.000	0.000	0.000	0.000
143	F	159	VAL	0	0.023	0.006	34.990	-0.001	-0.001	0.000	0.000	0.000	0.000
144	F	160	MET	0	0.016	0.008	30.513	-0.009	-0.009	0.000	0.000	0.000	0.000
145	F	161	GLY	0	0.030	0.025	30.595	-0.010	-0.010	0.000	0.000	0.000	0.000
146	F	162	VAL	0	0.002	-0.003	30.777	-0.001	-0.001	0.000	0.000	0.000	0.000
147	F	163	ALA	0	0.001	0.004	30.524	0.001	0.001	0.000	0.000	0.000	0.000
148	F	164	LYS	1	0.868	0.929	26.011	0.254	0.254	0.000	0.000	0.000	0.000
149	F	165	ALA	0	0.025	0.016	26.607	-0.005	-0.005	0.000	0.000	0.000	0.000
150	F	166	SER	0	-0.017	0.000	28.364	0.001	0.001	0.000	0.000	0.000	0.000
151	F	167	LEU	0	0.008	0.012	22.135	0.002	0.002	0.000	0.000	0.000	0.000
152	F	168	GLU	-1	-0.834	-0.915	23.202	-0.162	-0.162	0.000	0.000	0.000	0.000
153	F	169	ALA	0	-0.032	-0.007	24.201	0.010	0.010	0.000	0.000	0.000	0.000
154	F	170	ASN	0	-0.030	-0.029	25.295	0.005	0.005	0.000	0.000	0.000	0.000
155	F	171	VAL	0	0.033	0.014	19.226	-0.004	-0.004	0.000	0.000	0.000	0.000
156	F	172	LYS	1	0.865	0.943	21.357	0.130	0.130	0.000	0.000	0.000	0.000
157	F	173	TYR	0	-0.031	-0.023	23.180	0.019	0.019	0.000	0.000	0.000	0.000
158	F	174	LEU	0	0.017	0.012	21.753	0.006	0.006	0.000	0.000	0.000	0.000
159	F	175	ALA	0	-0.011	0.002	19.676	-0.003	-0.003	0.000	0.000	0.000	0.000
160	F	176	LEU	0	-0.091	-0.041	20.738	0.026	0.026	0.000	0.000	0.000	0.000
161	F	177	ASP	-1	-0.951	-0.992	23.949	-0.164	-0.164	0.000	0.000	0.000	0.000
162	F	178	LEU	0	0.014	0.007	20.414	-0.003	-0.003	0.000	0.000	0.000	0.000
163	F	179	GLY	0	0.019	0.027	19.447	-0.006	-0.006	0.000	0.000	0.000	0.000
164	F	180	PRO	0	-0.059	-0.044	20.369	0.023	0.023	0.000	0.000	0.000	0.000
165	F	181	ASP	-1	-0.833	-0.902	20.689	-0.190	-0.190	0.000	0.000	0.000	0.000
166	F	182	ASN	0	-0.053	-0.036	15.111	0.015	0.015	0.000	0.000	0.000	0.000
167	F	183	ILE	0	-0.014	0.006	15.885	-0.051	-0.051	0.000	0.000	0.000	0.000
168	F	184	ARG	1	0.839	0.932	8.828	0.350	0.350	0.000	0.000	0.000	0.000
169	F	185	VAL	0	0.007	-0.003	15.338	-0.105	-0.105	0.000	0.000	0.000	0.000
170	F	186	ASN	0	-0.012	-0.015	13.251	0.150	0.150	0.000	0.000	0.000	0.000
171	F	187	ALA	0	-0.035	-0.019	16.069	-0.066	-0.066	0.000	0.000	0.000	0.000
172	F	188	ILE	0	0.016	0.019	12.318	0.000	0.000	0.000	0.000	0.000	0.000
173	F	189	SER	0	-0.033	-0.016	16.858	-0.017	-0.017	0.000	0.000	0.000	0.000
174	F	190	ALA	0	0.049	0.024	18.888	0.016	0.016	0.000	0.000	0.000	0.000
175	F	191	GLY	0	-0.042	-0.023	19.855	0.049	0.049	0.000	0.000	0.000	0.000
176	F	222	ASP	-1	-0.753	-0.876	16.472	-0.452	-0.452	0.000	0.000	0.000	0.000
177	F	223	GLN	0	-0.086	-0.060	16.413	-0.021	-0.021	0.000	0.000	0.000	0.000
178	F	224	VAL	0	-0.012	-0.013	11.910	-0.155	-0.155	0.000	0.000	0.000	0.000
179	F	225	GLU	-1	-0.866	-0.914	11.878	-0.327	-0.327	0.000	0.000	0.000	0.000
180	F	226	VAL	0	0.004	-0.003	12.539	-0.039	-0.039	0.000	0.000	0.000	0.000
181	F	227	GLY	0	0.020	0.005	10.638	-0.109	-0.109	0.000	0.000	0.000	0.000
182	F	228	LYS	1	0.864	0.917	7.731	-0.167	-0.167	0.000	0.000	0.000	0.000
183	F	229	THR	0	-0.003	0.006	7.697	-0.171	-0.171	0.000	0.000	0.000	0.000
184	F	230	ALA	0	0.002	-0.007	9.362	0.014	0.014	0.000	0.000	0.000	0.000
185	F	231	ALA	0	0.029	0.013	4.315	-0.125	-0.116	-0.001	-0.004	-0.004	0.000
186	F	232	TYR	0	-0.028	-0.006	4.928	-0.923	-0.862	-0.001	-0.002	-0.057	0.000
187	F	233	LEU	0	0.008	0.009	6.023	0.236	0.236	0.000	0.000	0.000	0.000
188	F	234	LEU	0	-0.022	0.009	7.362	0.247	0.247	0.000	0.000	0.000	0.000
189	F	235	SER	0	-0.033	0.003	2.909	-0.241	0.199	0.095	-0.171	-0.364	0.000
190	F	236	ASP	-1	-0.864	-0.954	4.852	1.622	1.747	-0.001	-0.004	-0.119	0.000
191	F	237	LEU	0	-0.032	-0.011	3.047	-0.968	-0.022	0.065	-0.312	-0.698	0.001
192	F	238	SER	0	-0.031	-0.023	6.219	-0.112	-0.112	0.000	0.000	0.000	0.000
193	F	239	SER	0	0.029	0.015	9.069	-0.253	-0.253	0.000	0.000	0.000	0.000
194	F	240	GLY	0	-0.025	-0.006	10.976	-0.097	-0.097	0.000	0.000	0.000	0.000
195	F	241	VAL	0	-0.051	-0.021	12.300	-0.039	-0.039	0.000	0.000	0.000	0.000
196	F	242	THR	0	0.058	0.025	13.685	-0.135	-0.135	0.000	0.000	0.000	0.000
197	F	243	GLY	0	0.009	0.003	16.513	0.050	0.050	0.000	0.000	0.000	0.000
198	F	244	GLU	-1	-0.901	-0.941	15.822	0.007	0.007	0.000	0.000	0.000	0.000
199	F	245	ASN	0	-0.082	-0.079	17.326	-0.116	-0.116	0.000	0.000	0.000	0.000
200	F	246	ILE	0	0.018	0.016	12.397	0.042	0.042	0.000	0.000	0.000	0.000
201	F	247	HIS	0	0.033	0.016	16.571	-0.081	-0.081	0.000	0.000	0.000	0.000
202	F	248	VAL	0	-0.062	-0.029	14.681	0.028	0.028	0.000	0.000	0.000	0.000
203	F	249	ASP	-1	-0.732	-0.847	17.738	-0.121	-0.121	0.000	0.000	0.000	0.000
204	F	250	SER	0	-0.068	-0.041	20.254	0.026	0.026	0.000	0.000	0.000	0.000
205	F	251	GLY	0	0.014	0.007	21.697	0.031	0.031	0.000	0.000	0.000	0.000
206	F	252	PHE	0	-0.043	-0.015	23.025	0.013	0.013	0.000	0.000	0.000	0.000
207	F	253	HIS	0	-0.051	-0.059	20.955	0.032	0.032	0.000	0.000	0.000	0.000
208	F	254	ALA	0	-0.018	0.006	25.243	0.007	0.007	0.000	0.000	0.000	0.000
209	F	255	ILE	0	-0.101	-0.036	27.007	0.009	0.009	0.000	0.000	0.000	0.000

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