FMO DATABASE

FMODB ID: JLZ89

Calculation Name: 4ALN-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ALN

Chain ID: L

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2088958.783684
FMO2-HF: Nuclear repulsion	2015641.892301
FMO2-HF: Total energy	-73316.891384
FMO2-MP2: Total energy	-73533.799271

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(L:3:ASN)

Summations of interaction energy for fragment #1(L: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.
-20.829	-17.537	11.761	-7.585	-7.467	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.016

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	L	5	GLU	-1	-0.822	-0.900	1.869	-16.375	-14.695	10.554	-6.847	-5.387	-0.042
4	L	6	ASN	0	-0.108	-0.061	4.795	0.567	0.619	-0.001	-0.004	-0.046	0.000
5	L	7	LYS	1	0.889	0.971	6.229	2.288	2.288	0.000	0.000	0.000	0.000
6	L	8	THR	0	0.005	-0.008	8.561	-0.047	-0.047	0.000	0.000	0.000	0.000
7	L	9	TYR	0	-0.029	0.004	6.642	-0.070	-0.070	0.000	0.000	0.000	0.000
8	L	10	VAL	0	0.039	0.030	12.229	0.048	0.048	0.000	0.000	0.000	0.000
9	L	11	ILE	0	-0.045	-0.021	12.195	0.012	0.012	0.000	0.000	0.000	0.000
10	L	12	MET	0	0.019	0.012	16.231	0.063	0.063	0.000	0.000	0.000	0.000
11	L	13	GLY	0	0.058	0.025	19.634	-0.006	-0.006	0.000	0.000	0.000	0.000
12	L	14	ILE	0	-0.090	-0.038	17.225	0.027	0.027	0.000	0.000	0.000	0.000
13	L	15	ALA	0	-0.039	-0.021	21.482	0.032	0.032	0.000	0.000	0.000	0.000
14	L	16	ASN	0	0.036	-0.001	23.877	0.006	0.006	0.000	0.000	0.000	0.000
15	L	17	LYS	1	1.027	1.006	21.690	0.276	0.276	0.000	0.000	0.000	0.000
16	L	18	ARG	1	0.894	0.949	20.914	0.272	0.272	0.000	0.000	0.000	0.000
17	L	19	SER	0	0.062	0.057	20.778	0.009	0.009	0.000	0.000	0.000	0.000
18	L	20	ILE	0	0.101	0.036	17.082	-0.030	-0.030	0.000	0.000	0.000	0.000
19	L	21	ALA	0	0.060	0.033	16.475	-0.070	-0.070	0.000	0.000	0.000	0.000
20	L	22	PHE	0	0.023	0.005	15.756	-0.086	-0.086	0.000	0.000	0.000	0.000
21	L	23	GLY	0	-0.042	-0.022	15.066	-0.059	-0.059	0.000	0.000	0.000	0.000
22	L	24	VAL	0	0.012	-0.006	11.501	-0.114	-0.114	0.000	0.000	0.000	0.000
23	L	25	ALA	0	0.024	0.015	11.015	-0.240	-0.240	0.000	0.000	0.000	0.000
24	L	26	LYS	1	0.925	0.973	11.476	0.464	0.464	0.000	0.000	0.000	0.000
25	L	27	VAL	0	-0.001	0.009	6.796	-0.017	-0.017	0.000	0.000	0.000	0.000
26	L	28	LEU	0	0.023	0.008	6.872	-0.479	-0.479	0.000	0.000	0.000	0.000
27	L	29	ASP	-1	-0.807	-0.892	7.309	-1.610	-1.610	0.000	0.000	0.000	0.000
28	L	30	GLN	0	-0.065	-0.035	7.994	-0.279	-0.279	0.000	0.000	0.000	0.000
29	L	31	LEU	0	-0.069	-0.032	2.330	-1.342	-0.224	1.205	-0.565	-1.758	0.000
30	L	32	GLY	0	0.000	-0.001	3.698	-2.097	-1.796	0.004	-0.164	-0.142	-0.001
31	L	33	ALA	0	-0.011	0.008	5.974	-0.037	-0.037	0.000	0.000	0.000	0.000
32	L	34	LYS	1	0.921	0.966	7.718	1.600	1.600	0.000	0.000	0.000	0.000
33	L	35	LEU	0	-0.031	-0.025	10.246	0.042	0.042	0.000	0.000	0.000	0.000
34	L	36	VAL	0	0.053	0.031	13.414	0.131	0.131	0.000	0.000	0.000	0.000
35	L	37	PHE	0	-0.014	-0.012	14.975	-0.028	-0.028	0.000	0.000	0.000	0.000
36	L	38	THR	0	0.055	0.021	19.043	0.040	0.040	0.000	0.000	0.000	0.000
37	L	39	TYR	0	-0.068	-0.019	22.211	-0.006	-0.006	0.000	0.000	0.000	0.000
38	L	40	ARG	1	0.998	1.004	25.067	0.292	0.292	0.000	0.000	0.000	0.000
39	L	41	LYS	1	0.952	0.961	28.423	0.248	0.248	0.000	0.000	0.000	0.000
40	L	42	GLU	-1	-0.731	-0.884	29.912	-0.306	-0.306	0.000	0.000	0.000	0.000
41	L	43	ARG	1	0.863	0.918	31.320	0.211	0.211	0.000	0.000	0.000	0.000
42	L	44	SER	0	-0.041	-0.020	27.196	0.000	0.000	0.000	0.000	0.000	0.000
43	L	45	ARG	1	1.001	1.030	26.470	0.366	0.366	0.000	0.000	0.000	0.000
44	L	46	LYS	1	0.972	0.969	26.384	0.237	0.237	0.000	0.000	0.000	0.000
45	L	47	GLU	-1	-0.969	-0.986	25.084	-0.350	-0.350	0.000	0.000	0.000	0.000
46	L	48	LEU	0	0.037	0.011	20.618	-0.015	-0.015	0.000	0.000	0.000	0.000
47	L	49	GLU	-1	-0.904	-0.945	22.167	-0.399	-0.399	0.000	0.000	0.000	0.000
48	L	50	LYS	1	0.939	0.972	23.494	0.285	0.285	0.000	0.000	0.000	0.000
49	L	51	LEU	0	-0.078	-0.037	20.175	0.001	0.001	0.000	0.000	0.000	0.000
50	L	52	LEU	0	-0.027	-0.024	18.054	-0.032	-0.032	0.000	0.000	0.000	0.000
51	L	53	GLU	-1	-0.936	-0.950	19.035	-0.384	-0.384	0.000	0.000	0.000	0.000
52	L	54	GLN	0	-0.134	-0.071	18.494	-0.004	-0.004	0.000	0.000	0.000	0.000
53	L	55	LEU	0	-0.067	-0.020	14.318	-0.022	-0.022	0.000	0.000	0.000	0.000
54	L	56	ASN	0	-0.004	0.017	11.775	0.216	0.216	0.000	0.000	0.000	0.000
55	L	57	GLN	0	-0.013	-0.040	11.201	-0.109	-0.109	0.000	0.000	0.000	0.000
56	L	58	PRO	0	-0.053	-0.012	12.884	0.110	0.110	0.000	0.000	0.000	0.000
57	L	59	GLU	-1	-0.926	-0.961	15.886	-0.549	-0.549	0.000	0.000	0.000	0.000
58	L	60	ALA	0	-0.025	-0.019	17.810	-0.068	-0.068	0.000	0.000	0.000	0.000
59	L	61	HIS	0	0.051	0.035	17.084	0.096	0.096	0.000	0.000	0.000	0.000
60	L	62	LEU	0	-0.079	-0.044	20.154	-0.024	-0.024	0.000	0.000	0.000	0.000
61	L	63	TYR	0	-0.005	-0.043	21.031	0.017	0.017	0.000	0.000	0.000	0.000
62	L	64	GLN	0	-0.098	-0.045	24.547	-0.009	-0.009	0.000	0.000	0.000	0.000
63	L	65	ILE	0	0.066	0.038	23.647	0.005	0.005	0.000	0.000	0.000	0.000
64	L	66	ASP	-1	-0.943	-0.977	27.002	-0.279	-0.279	0.000	0.000	0.000	0.000
65	L	67	VAL	0	-0.016	-0.029	25.153	0.012	0.012	0.000	0.000	0.000	0.000
66	L	68	GLN	0	-0.089	-0.028	28.278	0.022	0.022	0.000	0.000	0.000	0.000
67	L	69	SER	0	-0.034	-0.016	31.379	0.021	0.021	0.000	0.000	0.000	0.000
68	L	70	ASP	-1	-0.858	-0.934	31.419	-0.226	-0.226	0.000	0.000	0.000	0.000
69	L	71	GLU	-1	-0.973	-0.991	31.134	-0.223	-0.223	0.000	0.000	0.000	0.000
70	L	72	GLU	-1	-0.843	-0.920	29.896	-0.294	-0.294	0.000	0.000	0.000	0.000
71	L	73	VAL	0	-0.038	-0.019	25.585	-0.027	-0.027	0.000	0.000	0.000	0.000
72	L	74	ILE	0	0.009	0.018	26.551	-0.022	-0.022	0.000	0.000	0.000	0.000
73	L	75	ASN	0	-0.018	-0.011	27.674	-0.010	-0.010	0.000	0.000	0.000	0.000
74	L	76	GLY	0	0.009	-0.008	26.090	-0.015	-0.015	0.000	0.000	0.000	0.000
75	L	77	PHE	0	0.010	-0.016	19.726	-0.043	-0.043	0.000	0.000	0.000	0.000
76	L	78	GLU	-1	-0.883	-0.925	23.476	-0.302	-0.302	0.000	0.000	0.000	0.000
77	L	79	GLN	0	-0.064	-0.023	25.578	0.017	0.017	0.000	0.000	0.000	0.000
78	L	80	ILE	0	0.003	0.025	19.207	-0.020	-0.020	0.000	0.000	0.000	0.000
79	L	81	GLY	0	0.033	0.008	21.483	-0.031	-0.031	0.000	0.000	0.000	0.000
80	L	82	LYS	1	0.810	0.903	22.627	0.284	0.284	0.000	0.000	0.000	0.000
81	L	83	ASP	-1	-0.866	-0.920	22.798	-0.424	-0.424	0.000	0.000	0.000	0.000
82	L	84	VAL	0	-0.091	-0.042	16.838	-0.037	-0.037	0.000	0.000	0.000	0.000
83	L	85	GLY	0	-0.027	-0.007	18.200	-0.049	-0.049	0.000	0.000	0.000	0.000
84	L	86	ASN	0	-0.048	-0.046	17.427	0.009	0.009	0.000	0.000	0.000	0.000
85	L	87	ILE	0	-0.020	-0.010	14.593	-0.093	-0.093	0.000	0.000	0.000	0.000
86	L	88	ASP	-1	-0.773	-0.884	10.469	-1.397	-1.397	0.000	0.000	0.000	0.000
87	L	89	GLY	0	0.023	-0.045	12.303	0.078	0.078	0.000	0.000	0.000	0.000
88	L	90	VAL	0	-0.032	-0.010	13.167	-0.033	-0.033	0.000	0.000	0.000	0.000
89	L	91	TYR	0	0.020	-0.003	13.598	0.045	0.045	0.000	0.000	0.000	0.000
90	L	92	HIS	0	0.015	-0.016	15.549	0.003	0.003	0.000	0.000	0.000	0.000
91	L	93	SER	0	-0.028	-0.006	18.741	0.047	0.047	0.000	0.000	0.000	0.000
92	L	94	ILE	0	-0.011	-0.009	20.470	0.022	0.022	0.000	0.000	0.000	0.000
93	L	108	GLU	-1	-0.919	-0.976	37.145	-0.140	-0.140	0.000	0.000	0.000	0.000
94	L	109	THR	0	-0.021	-0.019	40.820	0.001	0.001	0.000	0.000	0.000	0.000
95	L	110	SER	0	0.003	0.026	43.166	0.003	0.003	0.000	0.000	0.000	0.000
96	L	111	ARG	1	1.024	0.998	42.595	0.096	0.096	0.000	0.000	0.000	0.000
97	L	112	GLU	-1	-0.878	-0.947	41.493	-0.120	-0.120	0.000	0.000	0.000	0.000
98	L	113	GLY	0	0.023	0.013	39.322	-0.008	-0.008	0.000	0.000	0.000	0.000
99	L	114	PHE	0	-0.008	-0.012	37.697	-0.010	-0.010	0.000	0.000	0.000	0.000
100	L	115	LEU	0	0.014	-0.008	36.657	-0.007	-0.007	0.000	0.000	0.000	0.000
101	L	116	LEU	0	0.024	0.029	35.349	-0.008	-0.008	0.000	0.000	0.000	0.000
102	L	117	ALA	0	-0.014	-0.008	33.367	-0.014	-0.014	0.000	0.000	0.000	0.000
103	L	118	GLN	0	-0.014	-0.005	31.914	-0.019	-0.019	0.000	0.000	0.000	0.000
104	L	119	ASP	-1	-0.862	-0.925	31.530	-0.223	-0.223	0.000	0.000	0.000	0.000
105	L	120	ILE	0	0.006	0.004	28.729	-0.017	-0.017	0.000	0.000	0.000	0.000
106	L	121	SER	0	-0.124	-0.035	27.669	-0.026	-0.026	0.000	0.000	0.000	0.000
107	L	122	SER	0	0.004	-0.008	26.693	-0.021	-0.021	0.000	0.000	0.000	0.000
108	L	123	TYR	0	0.051	0.025	27.537	-0.011	-0.011	0.000	0.000	0.000	0.000
109	L	124	SER	0	0.011	-0.035	26.271	-0.014	-0.014	0.000	0.000	0.000	0.000
110	L	125	LEU	0	0.020	0.023	21.194	-0.022	-0.022	0.000	0.000	0.000	0.000
111	L	126	THR	0	0.040	0.036	24.416	-0.011	-0.011	0.000	0.000	0.000	0.000
112	L	127	ILE	0	-0.019	0.002	26.422	-0.003	-0.003	0.000	0.000	0.000	0.000
113	L	128	VAL	0	0.036	0.010	21.099	-0.010	-0.010	0.000	0.000	0.000	0.000
114	L	129	ALA	0	-0.026	-0.017	21.659	-0.029	-0.029	0.000	0.000	0.000	0.000
115	L	130	HIS	0	-0.057	-0.022	22.727	0.004	0.004	0.000	0.000	0.000	0.000
116	L	131	GLU	-1	-0.871	-0.956	24.863	-0.282	-0.282	0.000	0.000	0.000	0.000
117	L	132	ALA	0	0.030	0.008	19.166	-0.013	-0.013	0.000	0.000	0.000	0.000
118	L	133	LYS	1	0.915	0.970	20.522	0.204	0.204	0.000	0.000	0.000	0.000
119	L	134	LYS	1	0.846	0.930	21.892	0.289	0.289	0.000	0.000	0.000	0.000
120	L	135	LEU	0	-0.081	-0.026	19.140	0.009	0.009	0.000	0.000	0.000	0.000
121	L	136	MET	0	-0.029	0.017	15.244	-0.061	-0.061	0.000	0.000	0.000	0.000
122	L	137	PRO	0	0.008	0.009	18.520	0.050	0.050	0.000	0.000	0.000	0.000
123	L	138	GLU	-1	-0.975	-0.988	16.919	-0.301	-0.301	0.000	0.000	0.000	0.000
124	L	139	GLY	0	0.017	0.018	16.651	0.035	0.035	0.000	0.000	0.000	0.000
125	L	140	GLY	0	0.011	-0.005	13.364	-0.091	-0.091	0.000	0.000	0.000	0.000
126	L	141	SER	0	-0.122	-0.051	11.906	0.129	0.129	0.000	0.000	0.000	0.000
127	L	142	ILE	0	0.031	0.011	13.900	-0.101	-0.101	0.000	0.000	0.000	0.000
128	L	143	VAL	0	0.011	0.004	12.680	0.051	0.051	0.000	0.000	0.000	0.000
129	L	144	ALA	0	0.017	0.026	16.031	-0.022	-0.022	0.000	0.000	0.000	0.000
130	L	145	THR	0	-0.054	-0.021	16.794	-0.009	-0.009	0.000	0.000	0.000	0.000
131	L	146	THR	0	-0.040	-0.017	19.059	0.027	0.027	0.000	0.000	0.000	0.000
132	L	159	VAL	0	0.032	0.017	35.956	0.000	0.000	0.000	0.000	0.000	0.000
133	L	160	MET	0	0.071	0.016	31.680	-0.007	-0.007	0.000	0.000	0.000	0.000
134	L	161	GLY	0	0.013	0.016	31.585	-0.009	-0.009	0.000	0.000	0.000	0.000
135	L	162	VAL	0	0.002	0.002	31.645	-0.004	-0.004	0.000	0.000	0.000	0.000
136	L	163	ALA	0	0.003	-0.009	31.092	0.000	0.000	0.000	0.000	0.000	0.000
137	L	164	LYS	1	0.933	0.969	26.453	0.244	0.244	0.000	0.000	0.000	0.000
138	L	165	ALA	0	0.044	0.035	27.803	-0.007	-0.007	0.000	0.000	0.000	0.000
139	L	166	SER	0	-0.020	-0.021	29.273	-0.002	-0.002	0.000	0.000	0.000	0.000
140	L	167	LEU	0	0.023	0.023	23.224	0.000	0.000	0.000	0.000	0.000	0.000
141	L	168	GLU	-1	-0.936	-0.969	24.491	-0.191	-0.191	0.000	0.000	0.000	0.000
142	L	169	ALA	0	-0.049	-0.029	25.379	0.004	0.004	0.000	0.000	0.000	0.000
143	L	170	ASN	0	-0.011	-0.024	26.245	0.012	0.012	0.000	0.000	0.000	0.000
144	L	171	VAL	0	-0.007	-0.003	20.791	-0.002	-0.002	0.000	0.000	0.000	0.000
145	L	172	LYS	1	0.952	0.989	23.285	0.143	0.143	0.000	0.000	0.000	0.000
146	L	173	TYR	0	-0.018	-0.026	24.975	0.013	0.013	0.000	0.000	0.000	0.000
147	L	174	LEU	0	0.039	0.033	23.516	0.005	0.005	0.000	0.000	0.000	0.000
148	L	175	ALA	0	-0.023	-0.007	21.171	-0.001	-0.001	0.000	0.000	0.000	0.000
149	L	176	LEU	0	-0.119	-0.059	22.415	0.019	0.019	0.000	0.000	0.000	0.000
150	L	177	ASP	-1	-0.965	-1.002	25.617	-0.159	-0.159	0.000	0.000	0.000	0.000
151	L	178	LEU	0	0.010	0.008	21.545	-0.002	-0.002	0.000	0.000	0.000	0.000
152	L	179	GLY	0	0.031	0.032	21.519	-0.008	-0.008	0.000	0.000	0.000	0.000
153	L	180	PRO	0	-0.066	-0.044	21.919	0.014	0.014	0.000	0.000	0.000	0.000
154	L	181	ASP	-1	-0.907	-0.947	22.477	-0.185	-0.185	0.000	0.000	0.000	0.000
155	L	182	ASN	0	-0.074	-0.038	15.997	0.002	0.002	0.000	0.000	0.000	0.000
156	L	183	ILE	0	-0.007	0.003	17.289	-0.060	-0.060	0.000	0.000	0.000	0.000
157	L	184	ARG	1	0.811	0.932	10.973	0.418	0.418	0.000	0.000	0.000	0.000
158	L	185	VAL	0	0.027	0.022	16.627	-0.081	-0.081	0.000	0.000	0.000	0.000
159	L	186	ASN	0	0.034	0.023	15.350	0.119	0.119	0.000	0.000	0.000	0.000
160	L	187	ALA	0	-0.030	-0.021	17.592	-0.052	-0.052	0.000	0.000	0.000	0.000
161	L	188	ILE	0	-0.012	0.008	13.185	-0.005	-0.005	0.000	0.000	0.000	0.000
162	L	189	SER	0	0.017	0.003	17.601	0.003	0.003	0.000	0.000	0.000	0.000
163	L	222	ASP	-1	-0.814	-0.927	17.008	-0.421	-0.421	0.000	0.000	0.000	0.000
164	L	223	GLN	0	-0.077	-0.054	16.558	-0.044	-0.044	0.000	0.000	0.000	0.000
165	L	224	VAL	0	0.012	0.013	11.918	-0.101	-0.101	0.000	0.000	0.000	0.000
166	L	225	GLU	-1	-0.940	-0.966	12.023	-0.509	-0.509	0.000	0.000	0.000	0.000
167	L	226	VAL	0	0.028	0.014	12.152	-0.093	-0.093	0.000	0.000	0.000	0.000
168	L	227	GLY	0	0.056	0.024	11.162	-0.097	-0.097	0.000	0.000	0.000	0.000
169	L	228	LYS	1	0.920	0.977	7.891	0.303	0.303	0.000	0.000	0.000	0.000
170	L	229	THR	0	0.010	0.015	7.841	-0.329	-0.329	0.000	0.000	0.000	0.000
171	L	230	ALA	0	0.011	-0.012	9.768	0.000	0.000	0.000	0.000	0.000	0.000
172	L	231	ALA	0	0.021	0.011	5.025	-0.063	-0.063	0.000	0.000	0.000	0.000
173	L	232	TYR	0	-0.026	-0.004	6.355	-0.025	-0.025	0.000	0.000	0.000	0.000
174	L	233	LEU	0	-0.021	0.016	7.212	0.324	0.324	0.000	0.000	0.000	0.000
175	L	234	LEU	0	-0.011	-0.002	8.411	0.194	0.194	0.000	0.000	0.000	0.000
176	L	235	SER	0	-0.034	-0.010	5.068	0.205	0.205	0.000	0.000	0.000	0.000
177	L	236	ASP	-1	-0.900	-0.966	6.597	1.116	1.116	0.000	0.000	0.000	0.000
178	L	237	LEU	0	0.013	-0.007	4.418	-0.021	0.120	-0.001	-0.005	-0.134	0.000
179	L	238	SER	0	-0.053	-0.048	7.213	0.039	0.039	0.000	0.000	0.000	0.000
180	L	239	SER	0	0.006	0.003	10.495	-0.151	-0.151	0.000	0.000	0.000	0.000
181	L	240	GLY	0	-0.015	-0.001	12.509	-0.030	-0.030	0.000	0.000	0.000	0.000
182	L	241	VAL	0	-0.090	-0.033	13.892	-0.014	-0.014	0.000	0.000	0.000	0.000
183	L	242	THR	0	0.070	0.008	15.653	-0.092	-0.092	0.000	0.000	0.000	0.000
184	L	243	GLY	0	0.008	-0.008	18.320	0.037	0.037	0.000	0.000	0.000	0.000
185	L	244	GLU	-1	-0.979	-0.980	17.270	-0.080	-0.080	0.000	0.000	0.000	0.000
186	L	245	ASN	0	-0.028	-0.021	18.507	-0.085	-0.085	0.000	0.000	0.000	0.000
187	L	246	ILE	0	0.014	0.011	13.947	0.029	0.029	0.000	0.000	0.000	0.000
188	L	247	HIS	0	0.016	0.000	17.789	-0.051	-0.051	0.000	0.000	0.000	0.000
189	L	248	VAL	0	-0.025	-0.006	14.791	0.001	0.001	0.000	0.000	0.000	0.000
190	L	249	ASP	-1	-0.846	-0.944	17.820	-0.213	-0.213	0.000	0.000	0.000	0.000
191	L	250	SER	0	-0.063	-0.039	19.961	0.027	0.027	0.000	0.000	0.000	0.000
192	L	251	GLY	0	-0.009	0.009	21.241	0.028	0.028	0.000	0.000	0.000	0.000
193	L	252	PHE	0	-0.052	-0.010	22.750	0.028	0.028	0.000	0.000	0.000	0.000

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