FMO DATABASE

FMODB ID: LZ259

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	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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2093162.266836
FMO2-HF: Nuclear repulsion	2019842.644971
FMO2-HF: Total energy	-73319.621865
FMO2-MP2: Total energy	-73536.242421

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.
-30.931	-28.857	14.613	-8.635	-8.053	-0.065

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 : -0.082 / q_NPA : -0.045

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	-0.808	-0.897	1.854	-26.226	-26.195	13.644	-7.736	-5.939	-0.064
4	L	6	ASN	0	-0.108	-0.059	5.126	1.119	1.182	-0.001	-0.004	-0.059	0.000
5	L	7	LYS	1	0.858	0.940	6.203	2.648	2.648	0.000	0.000	0.000	0.000
6	L	8	THR	0	0.002	0.002	8.970	-0.033	-0.033	0.000	0.000	0.000	0.000
7	L	9	TYR	0	-0.028	-0.018	7.125	0.004	0.004	0.000	0.000	0.000	0.000
8	L	10	VAL	0	0.026	0.017	12.684	-0.021	-0.021	0.000	0.000	0.000	0.000
9	L	11	ILE	0	-0.045	-0.021	12.896	0.118	0.118	0.000	0.000	0.000	0.000
10	L	12	MET	0	0.016	0.014	16.896	-0.016	-0.016	0.000	0.000	0.000	0.000
11	L	13	GLY	0	0.083	0.037	20.099	0.052	0.052	0.000	0.000	0.000	0.000
12	L	14	ILE	0	-0.117	-0.053	17.381	0.032	0.032	0.000	0.000	0.000	0.000
13	L	15	ALA	0	-0.023	-0.011	21.839	-0.012	-0.012	0.000	0.000	0.000	0.000
14	L	16	ASN	0	-0.020	-0.028	24.065	0.006	0.006	0.000	0.000	0.000	0.000
15	L	17	LYS	1	0.890	0.926	22.166	0.157	0.157	0.000	0.000	0.000	0.000
16	L	18	ARG	1	0.925	0.970	21.774	-0.055	-0.055	0.000	0.000	0.000	0.000
17	L	19	SER	0	0.043	0.036	21.335	0.035	0.035	0.000	0.000	0.000	0.000
18	L	20	ILE	0	0.064	0.017	18.010	-0.027	-0.027	0.000	0.000	0.000	0.000
19	L	21	ALA	0	0.073	0.039	17.032	0.021	0.021	0.000	0.000	0.000	0.000
20	L	22	PHE	0	0.029	0.004	16.116	-0.039	-0.039	0.000	0.000	0.000	0.000
21	L	23	GLY	0	-0.058	-0.028	15.506	-0.063	-0.063	0.000	0.000	0.000	0.000
22	L	24	VAL	0	0.028	0.014	11.790	0.010	0.010	0.000	0.000	0.000	0.000
23	L	25	ALA	0	0.009	0.005	11.259	-0.085	-0.085	0.000	0.000	0.000	0.000
24	L	26	LYS	1	0.900	0.967	11.516	-0.102	-0.102	0.000	0.000	0.000	0.000
25	L	27	VAL	0	-0.002	0.004	7.658	-0.179	-0.179	0.000	0.000	0.000	0.000
26	L	28	LEU	0	0.034	0.012	6.925	-0.103	-0.103	0.000	0.000	0.000	0.000
27	L	29	ASP	-1	-0.783	-0.858	7.062	-2.154	-2.154	0.000	0.000	0.000	0.000
28	L	30	GLN	0	-0.080	-0.049	8.066	-0.338	-0.338	0.000	0.000	0.000	0.000
29	L	31	LEU	0	-0.042	-0.016	2.318	-0.532	0.400	0.944	-0.404	-1.472	0.000
30	L	32	GLY	0	0.025	0.011	3.676	-4.154	-3.745	0.006	-0.286	-0.129	-0.002
31	L	33	ALA	0	0.008	0.021	5.878	0.169	0.169	0.000	0.000	0.000	0.000
32	L	34	LYS	1	0.869	0.939	7.936	1.729	1.729	0.000	0.000	0.000	0.000
33	L	35	LEU	0	-0.047	-0.032	10.445	0.149	0.149	0.000	0.000	0.000	0.000
34	L	36	VAL	0	0.039	0.024	13.890	0.047	0.047	0.000	0.000	0.000	0.000
35	L	37	PHE	0	-0.006	-0.010	15.122	0.086	0.086	0.000	0.000	0.000	0.000
36	L	38	THR	0	0.049	0.023	19.668	0.014	0.014	0.000	0.000	0.000	0.000
37	L	39	TYR	0	-0.090	-0.062	22.846	0.030	0.030	0.000	0.000	0.000	0.000
38	L	40	ARG	1	0.935	0.951	25.803	0.039	0.039	0.000	0.000	0.000	0.000
39	L	41	LYS	1	0.941	0.952	29.150	0.077	0.077	0.000	0.000	0.000	0.000
40	L	42	GLU	-1	-0.710	-0.810	30.577	-0.202	-0.202	0.000	0.000	0.000	0.000
41	L	43	ARG	1	0.890	0.934	31.323	0.069	0.069	0.000	0.000	0.000	0.000
42	L	44	SER	0	-0.044	-0.037	27.461	-0.004	-0.004	0.000	0.000	0.000	0.000
43	L	45	ARG	1	0.879	0.955	26.270	0.309	0.309	0.000	0.000	0.000	0.000
44	L	46	LYS	1	0.973	0.981	26.321	0.180	0.180	0.000	0.000	0.000	0.000
45	L	47	GLU	-1	-0.798	-0.879	25.205	-0.167	-0.167	0.000	0.000	0.000	0.000
46	L	48	LEU	0	0.032	0.009	20.395	-0.009	-0.009	0.000	0.000	0.000	0.000
47	L	49	GLU	-1	-0.811	-0.896	22.059	-0.352	-0.352	0.000	0.000	0.000	0.000
48	L	50	LYS	1	0.744	0.844	23.092	0.278	0.278	0.000	0.000	0.000	0.000
49	L	51	LEU	0	-0.059	-0.026	19.933	0.022	0.022	0.000	0.000	0.000	0.000
50	L	52	LEU	0	0.047	0.011	17.787	-0.027	-0.027	0.000	0.000	0.000	0.000
51	L	53	GLU	-1	-0.814	-0.874	18.712	-0.408	-0.408	0.000	0.000	0.000	0.000
52	L	54	GLN	0	-0.144	-0.065	18.766	0.031	0.031	0.000	0.000	0.000	0.000
53	L	55	LEU	0	-0.070	-0.021	13.502	0.031	0.031	0.000	0.000	0.000	0.000
54	L	56	ASN	0	-0.060	-0.043	11.738	0.111	0.111	0.000	0.000	0.000	0.000
55	L	57	GLN	0	-0.032	-0.043	11.233	-0.084	-0.084	0.000	0.000	0.000	0.000
56	L	58	PRO	0	-0.020	0.000	13.125	0.140	0.140	0.000	0.000	0.000	0.000
57	L	59	GLU	-1	-0.805	-0.883	16.227	-0.931	-0.931	0.000	0.000	0.000	0.000
58	L	60	ALA	0	-0.017	-0.013	18.292	-0.032	-0.032	0.000	0.000	0.000	0.000
59	L	61	HIS	0	-0.010	-0.010	17.583	0.133	0.133	0.000	0.000	0.000	0.000
60	L	62	LEU	0	-0.061	-0.024	20.430	0.025	0.025	0.000	0.000	0.000	0.000
61	L	63	TYR	0	-0.005	-0.042	21.808	0.011	0.011	0.000	0.000	0.000	0.000
62	L	64	GLN	0	-0.087	-0.055	25.348	0.026	0.026	0.000	0.000	0.000	0.000
63	L	65	ILE	0	0.050	0.017	24.268	-0.006	-0.006	0.000	0.000	0.000	0.000
64	L	66	ASP	-1	-0.868	-0.920	27.544	-0.032	-0.032	0.000	0.000	0.000	0.000
65	L	67	VAL	0	0.008	-0.013	25.400	0.000	0.000	0.000	0.000	0.000	0.000
66	L	68	GLN	0	-0.111	-0.038	28.587	0.016	0.016	0.000	0.000	0.000	0.000
67	L	69	SER	0	-0.046	-0.038	31.491	0.006	0.006	0.000	0.000	0.000	0.000
68	L	70	ASP	-1	-0.807	-0.911	31.512	-0.041	-0.041	0.000	0.000	0.000	0.000
69	L	71	GLU	-1	-0.961	-0.973	31.342	-0.112	-0.112	0.000	0.000	0.000	0.000
70	L	72	GLU	-1	-0.812	-0.885	30.196	-0.119	-0.119	0.000	0.000	0.000	0.000
71	L	73	VAL	0	-0.022	-0.013	25.702	-0.024	-0.024	0.000	0.000	0.000	0.000
72	L	74	ILE	0	0.010	0.013	26.794	-0.023	-0.023	0.000	0.000	0.000	0.000
73	L	75	ASN	0	-0.031	-0.025	28.034	-0.013	-0.013	0.000	0.000	0.000	0.000
74	L	76	GLY	0	0.020	0.011	26.444	-0.025	-0.025	0.000	0.000	0.000	0.000
75	L	77	PHE	0	0.002	-0.012	19.631	-0.037	-0.037	0.000	0.000	0.000	0.000
76	L	78	GLU	-1	-0.817	-0.882	23.955	-0.289	-0.289	0.000	0.000	0.000	0.000
77	L	79	GLN	0	-0.069	-0.052	26.240	0.000	0.000	0.000	0.000	0.000	0.000
78	L	80	ILE	0	-0.008	0.006	19.708	-0.037	-0.037	0.000	0.000	0.000	0.000
79	L	81	GLY	0	0.051	0.018	21.721	-0.062	-0.062	0.000	0.000	0.000	0.000
80	L	82	LYS	1	0.704	0.836	23.260	0.246	0.246	0.000	0.000	0.000	0.000
81	L	83	ASP	-1	-0.842	-0.892	23.222	-0.433	-0.433	0.000	0.000	0.000	0.000
82	L	84	VAL	0	-0.108	-0.055	17.134	-0.071	-0.071	0.000	0.000	0.000	0.000
83	L	85	GLY	0	0.002	0.021	18.537	-0.094	-0.094	0.000	0.000	0.000	0.000
84	L	86	ASN	0	-0.032	-0.027	17.453	0.064	0.064	0.000	0.000	0.000	0.000
85	L	87	ILE	0	-0.044	-0.026	14.663	-0.123	-0.123	0.000	0.000	0.000	0.000
86	L	88	ASP	-1	-0.762	-0.860	10.206	-1.409	-1.409	0.000	0.000	0.000	0.000
87	L	89	GLY	0	0.033	-0.024	12.266	0.250	0.250	0.000	0.000	0.000	0.000
88	L	90	VAL	0	-0.026	-0.005	13.428	-0.125	-0.125	0.000	0.000	0.000	0.000
89	L	91	TYR	0	0.006	-0.009	13.964	0.095	0.095	0.000	0.000	0.000	0.000
90	L	92	HIS	0	0.044	0.006	15.910	-0.090	-0.090	0.000	0.000	0.000	0.000
91	L	93	SER	0	-0.039	-0.013	19.306	0.048	0.048	0.000	0.000	0.000	0.000
92	L	94	ILE	0	-0.012	-0.008	21.092	-0.027	-0.027	0.000	0.000	0.000	0.000
93	L	108	GLU	-1	-0.804	-0.911	37.832	0.097	0.097	0.000	0.000	0.000	0.000
94	L	109	THR	0	-0.027	-0.034	41.193	0.005	0.005	0.000	0.000	0.000	0.000
95	L	110	SER	0	-0.027	-0.021	43.934	-0.001	-0.001	0.000	0.000	0.000	0.000
96	L	111	ARG	1	0.984	0.990	42.917	-0.042	-0.042	0.000	0.000	0.000	0.000
97	L	112	GLU	-1	-0.805	-0.888	41.901	0.041	0.041	0.000	0.000	0.000	0.000
98	L	113	GLY	0	0.020	0.014	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
99	L	114	PHE	0	0.004	-0.009	38.192	0.005	0.005	0.000	0.000	0.000	0.000
100	L	115	LEU	0	-0.005	-0.016	37.185	0.006	0.006	0.000	0.000	0.000	0.000
101	L	116	LEU	0	0.026	0.029	35.639	0.001	0.001	0.000	0.000	0.000	0.000
102	L	117	ALA	0	-0.002	0.000	33.818	0.000	0.000	0.000	0.000	0.000	0.000
103	L	118	GLN	0	-0.009	-0.008	32.399	0.013	0.013	0.000	0.000	0.000	0.000
104	L	119	ASP	-1	-0.859	-0.936	31.862	0.028	0.028	0.000	0.000	0.000	0.000
105	L	120	ILE	0	0.032	0.014	29.641	0.002	0.002	0.000	0.000	0.000	0.000
106	L	121	SER	0	-0.115	-0.045	28.074	0.005	0.005	0.000	0.000	0.000	0.000
107	L	122	SER	0	-0.016	-0.009	27.183	0.025	0.025	0.000	0.000	0.000	0.000
108	L	123	TYR	0	-0.021	-0.015	27.768	0.011	0.011	0.000	0.000	0.000	0.000
109	L	124	SER	0	0.021	-0.017	26.795	-0.004	-0.004	0.000	0.000	0.000	0.000
110	L	125	LEU	0	-0.006	0.005	20.874	-0.015	-0.015	0.000	0.000	0.000	0.000
111	L	126	THR	0	0.008	0.005	24.194	-0.007	-0.007	0.000	0.000	0.000	0.000
112	L	127	ILE	0	0.005	0.016	26.348	-0.011	-0.011	0.000	0.000	0.000	0.000
113	L	128	VAL	0	0.004	-0.004	21.215	-0.024	-0.024	0.000	0.000	0.000	0.000
114	L	129	ALA	0	0.001	-0.002	21.573	-0.028	-0.028	0.000	0.000	0.000	0.000
115	L	130	HIS	0	-0.057	-0.027	22.610	-0.012	-0.012	0.000	0.000	0.000	0.000
116	L	131	GLU	-1	-0.782	-0.884	24.829	-0.126	-0.126	0.000	0.000	0.000	0.000
117	L	132	ALA	0	0.002	0.001	19.170	-0.032	-0.032	0.000	0.000	0.000	0.000
118	L	133	LYS	1	0.866	0.931	20.345	-0.062	-0.062	0.000	0.000	0.000	0.000
119	L	134	LYS	1	0.740	0.856	21.969	0.101	0.101	0.000	0.000	0.000	0.000
120	L	135	LEU	0	-0.059	-0.005	19.380	-0.024	-0.024	0.000	0.000	0.000	0.000
121	L	136	MET	0	-0.022	0.011	15.632	-0.042	-0.042	0.000	0.000	0.000	0.000
122	L	137	PRO	0	0.005	0.006	18.721	0.064	0.064	0.000	0.000	0.000	0.000
123	L	138	GLU	-1	-0.927	-0.967	16.667	-0.377	-0.377	0.000	0.000	0.000	0.000
124	L	139	GLY	0	0.005	0.018	16.746	0.070	0.070	0.000	0.000	0.000	0.000
125	L	140	GLY	0	0.002	-0.013	13.476	-0.134	-0.134	0.000	0.000	0.000	0.000
126	L	141	SER	0	-0.120	-0.061	11.772	0.140	0.140	0.000	0.000	0.000	0.000
127	L	142	ILE	0	0.028	0.020	13.797	-0.127	-0.127	0.000	0.000	0.000	0.000
128	L	143	VAL	0	-0.015	-0.008	12.768	0.108	0.108	0.000	0.000	0.000	0.000
129	L	144	ALA	0	0.056	0.035	16.076	-0.080	-0.080	0.000	0.000	0.000	0.000
130	L	145	THR	0	-0.079	-0.046	17.982	0.087	0.087	0.000	0.000	0.000	0.000
131	L	146	THR	0	-0.014	0.004	20.229	-0.065	-0.065	0.000	0.000	0.000	0.000
132	L	159	VAL	0	-0.043	-0.027	37.005	0.003	0.003	0.000	0.000	0.000	0.000
133	L	160	MET	0	0.017	0.000	32.822	0.010	0.010	0.000	0.000	0.000	0.000
134	L	161	GLY	0	0.012	0.012	32.561	0.011	0.011	0.000	0.000	0.000	0.000
135	L	162	VAL	0	-0.002	-0.006	32.827	0.013	0.013	0.000	0.000	0.000	0.000
136	L	163	ALA	0	0.015	0.011	32.138	0.003	0.003	0.000	0.000	0.000	0.000
137	L	164	LYS	1	0.899	0.951	26.245	-0.177	-0.177	0.000	0.000	0.000	0.000
138	L	165	ALA	0	0.021	0.011	28.558	0.019	0.019	0.000	0.000	0.000	0.000
139	L	166	SER	0	-0.021	-0.003	30.329	0.011	0.011	0.000	0.000	0.000	0.000
140	L	167	LEU	0	0.009	0.012	23.806	0.006	0.006	0.000	0.000	0.000	0.000
141	L	168	GLU	-1	-0.827	-0.908	25.244	0.414	0.414	0.000	0.000	0.000	0.000
142	L	169	ALA	0	-0.006	0.008	26.060	0.026	0.026	0.000	0.000	0.000	0.000
143	L	170	ASN	0	-0.031	-0.029	26.902	0.007	0.007	0.000	0.000	0.000	0.000
144	L	171	VAL	0	0.024	0.013	20.988	-0.007	-0.007	0.000	0.000	0.000	0.000
145	L	172	LYS	1	0.837	0.925	23.079	-0.393	-0.393	0.000	0.000	0.000	0.000
146	L	173	TYR	0	-0.035	-0.026	24.991	0.001	0.001	0.000	0.000	0.000	0.000
147	L	174	LEU	0	0.019	0.013	23.217	-0.014	-0.014	0.000	0.000	0.000	0.000
148	L	175	ALA	0	-0.011	0.004	21.349	-0.010	-0.010	0.000	0.000	0.000	0.000
149	L	176	LEU	0	-0.095	-0.042	22.348	0.008	0.008	0.000	0.000	0.000	0.000
150	L	177	ASP	-1	-0.955	-0.994	25.517	0.090	0.090	0.000	0.000	0.000	0.000
151	L	178	LEU	0	0.015	0.008	21.647	-0.024	-0.024	0.000	0.000	0.000	0.000
152	L	179	GLY	0	0.018	0.026	20.777	-0.002	-0.002	0.000	0.000	0.000	0.000
153	L	180	PRO	0	-0.065	-0.047	21.512	0.002	0.002	0.000	0.000	0.000	0.000
154	L	181	ASP	-1	-0.834	-0.905	21.688	0.024	0.024	0.000	0.000	0.000	0.000
155	L	182	ASN	0	-0.058	-0.038	15.702	0.049	0.049	0.000	0.000	0.000	0.000
156	L	183	ILE	0	-0.003	0.011	16.808	0.001	0.001	0.000	0.000	0.000	0.000
157	L	184	ARG	1	0.832	0.932	10.485	-1.084	-1.084	0.000	0.000	0.000	0.000
158	L	185	VAL	0	0.013	0.000	16.697	-0.052	-0.052	0.000	0.000	0.000	0.000
159	L	186	ASN	0	-0.014	-0.017	15.053	0.050	0.050	0.000	0.000	0.000	0.000
160	L	187	ALA	0	-0.021	-0.010	17.920	-0.086	-0.086	0.000	0.000	0.000	0.000
161	L	188	ILE	0	0.015	0.019	14.273	0.101	0.101	0.000	0.000	0.000	0.000
162	L	189	SER	0	0.003	0.005	18.780	-0.096	-0.096	0.000	0.000	0.000	0.000
163	L	222	ASP	-1	-0.751	-0.877	17.907	0.400	0.400	0.000	0.000	0.000	0.000
164	L	223	GLN	0	-0.077	-0.053	17.988	0.085	0.085	0.000	0.000	0.000	0.000
165	L	224	VAL	0	0.018	-0.001	13.151	0.013	0.013	0.000	0.000	0.000	0.000
166	L	225	GLU	-1	-0.878	-0.911	13.510	1.138	1.138	0.000	0.000	0.000	0.000
167	L	226	VAL	0	0.015	0.007	14.349	0.171	0.171	0.000	0.000	0.000	0.000
168	L	227	GLY	0	0.018	0.001	12.528	0.068	0.068	0.000	0.000	0.000	0.000
169	L	228	LYS	1	0.823	0.886	9.609	-0.918	-0.918	0.000	0.000	0.000	0.000
170	L	229	THR	0	-0.005	0.005	9.582	0.545	0.545	0.000	0.000	0.000	0.000
171	L	230	ALA	0	0.006	-0.006	11.408	0.115	0.115	0.000	0.000	0.000	0.000
172	L	231	ALA	0	0.031	0.017	6.193	-0.092	-0.092	0.000	0.000	0.000	0.000
173	L	232	TYR	0	-0.028	-0.007	6.762	0.183	0.183	0.000	0.000	0.000	0.000
174	L	233	LEU	0	0.004	0.007	8.232	0.033	0.033	0.000	0.000	0.000	0.000
175	L	234	LEU	0	-0.021	0.010	8.651	-0.192	-0.192	0.000	0.000	0.000	0.000
176	L	235	SER	0	-0.026	0.006	4.369	0.246	0.265	-0.001	-0.010	-0.008	0.000
177	L	236	ASP	-1	-0.861	-0.955	5.951	1.372	1.372	0.000	0.000	0.000	0.000
178	L	237	LEU	0	-0.032	-0.009	3.432	-1.294	-0.674	0.021	-0.195	-0.446	0.001
179	L	238	SER	0	-0.027	-0.022	7.446	-0.699	-0.699	0.000	0.000	0.000	0.000
180	L	239	SER	0	0.021	0.011	10.718	-0.427	-0.427	0.000	0.000	0.000	0.000
181	L	240	GLY	0	-0.032	-0.009	12.518	-0.242	-0.242	0.000	0.000	0.000	0.000
182	L	241	VAL	0	-0.048	-0.022	14.102	-0.096	-0.096	0.000	0.000	0.000	0.000
183	L	242	THR	0	0.058	0.025	15.567	-0.021	-0.021	0.000	0.000	0.000	0.000
184	L	243	GLY	0	0.014	0.004	18.386	-0.010	-0.010	0.000	0.000	0.000	0.000
185	L	244	GLU	-1	-0.907	-0.946	18.010	0.674	0.674	0.000	0.000	0.000	0.000
186	L	245	ASN	0	-0.088	-0.077	19.467	-0.002	-0.002	0.000	0.000	0.000	0.000
187	L	246	ILE	0	0.019	0.019	14.638	0.027	0.027	0.000	0.000	0.000	0.000
188	L	247	HIS	0	0.017	0.001	18.748	-0.010	-0.010	0.000	0.000	0.000	0.000
189	L	248	VAL	0	-0.037	-0.020	16.620	0.076	0.076	0.000	0.000	0.000	0.000
190	L	249	ASP	-1	-0.799	-0.872	19.550	0.455	0.455	0.000	0.000	0.000	0.000
191	L	250	SER	0	-0.059	-0.036	21.704	-0.044	-0.044	0.000	0.000	0.000	0.000
192	L	251	GLY	0	-0.020	0.005	23.115	-0.002	-0.002	0.000	0.000	0.000	0.000
193	L	252	PHE	0	-0.119	-0.088	24.194	-0.068	-0.068	0.000	0.000	0.000	0.000

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