FMO DATABASE

FMODB ID: 14G3Z

Calculation Name: 4YEQ-U-Xray372

Preferred Name: Laminin

Target Type: PROTEIN COMPLEX GROUP

Ligand Name:

ligand 3-letter code:

PDB ID: 4YEQ

Chain ID: U

ChEMBL ID: CHEMBL2364187

UniProt ID: P24043

Base Structure: X-ray

Registration Date: 2023-06-20

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2177524.735548
FMO2-HF: Nuclear repulsion	2101470.481195
FMO2-HF: Total energy	-76054.254353
FMO2-MP2: Total energy	-76276.474487

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(U:5:GLY)

Summations of interaction energy for fragment #1(U:5:GLY)

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.
0.512	2.382	2.927	-1.9	-2.896	-0.002

Interaction energy analysis for fragmet #1(U:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : -0.004

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	U	7	ILE	0	0.024	0.022	2.817	-1.309	0.089	0.180	-0.612	-0.965	0.000
4	U	8	ARG	1	0.844	0.911	5.260	0.816	0.903	-0.001	-0.005	-0.081	0.000
5	U	9	THR	0	-0.022	-0.008	8.668	-0.132	-0.132	0.000	0.000	0.000	0.000
6	U	10	TRP	0	-0.026	-0.022	11.102	0.044	0.044	0.000	0.000	0.000	0.000
7	U	11	VAL	0	0.004	0.013	14.865	-0.006	-0.006	0.000	0.000	0.000	0.000
8	U	12	THR	0	0.008	-0.013	16.946	-0.021	-0.021	0.000	0.000	0.000	0.000
9	U	13	LEU	0	0.038	0.030	20.452	0.015	0.015	0.000	0.000	0.000	0.000
10	U	14	LYS	1	0.915	0.979	22.854	-0.074	-0.074	0.000	0.000	0.000	0.000
11	U	15	ALA	0	-0.007	-0.027	24.034	-0.004	-0.004	0.000	0.000	0.000	0.000
12	U	16	GLU	-1	-0.864	-0.936	26.586	0.069	0.069	0.000	0.000	0.000	0.000
13	U	17	GLN	0	0.052	0.053	24.955	-0.001	-0.001	0.000	0.000	0.000	0.000
14	U	18	THR	0	-0.061	-0.046	29.153	0.000	0.000	0.000	0.000	0.000	0.000
15	U	19	ILE	0	-0.014	-0.011	31.860	-0.004	-0.004	0.000	0.000	0.000	0.000
16	U	20	LEU	0	0.021	0.004	28.231	0.006	0.006	0.000	0.000	0.000	0.000
17	U	21	PRO	0	-0.014	0.001	31.760	-0.005	-0.005	0.000	0.000	0.000	0.000
18	U	22	LEU	0	0.017	0.012	33.769	0.004	0.004	0.000	0.000	0.000	0.000
19	U	23	VAL	0	-0.021	-0.020	34.172	0.000	0.000	0.000	0.000	0.000	0.000
20	U	24	ASP	-1	-0.727	-0.848	37.050	0.059	0.059	0.000	0.000	0.000	0.000
21	U	25	GLU	-1	-0.802	-0.901	36.109	0.066	0.066	0.000	0.000	0.000	0.000
22	U	26	ALA	0	-0.050	-0.014	35.978	0.005	0.005	0.000	0.000	0.000	0.000
23	U	27	LEU	0	-0.049	-0.021	32.031	0.004	0.004	0.000	0.000	0.000	0.000
24	U	28	GLN	0	-0.083	-0.029	36.746	0.000	0.000	0.000	0.000	0.000	0.000
25	U	29	HIS	1	0.856	0.903	39.709	-0.057	-0.057	0.000	0.000	0.000	0.000
26	U	30	THR	0	0.019	0.019	35.896	0.003	0.003	0.000	0.000	0.000	0.000
27	U	31	THR	0	-0.072	-0.067	38.552	-0.003	-0.003	0.000	0.000	0.000	0.000
28	U	32	THR	0	0.035	-0.014	37.209	0.002	0.002	0.000	0.000	0.000	0.000
29	U	33	LYS	1	0.781	0.872	39.867	-0.042	-0.042	0.000	0.000	0.000	0.000
30	U	34	GLY	0	0.054	0.027	42.486	-0.002	-0.002	0.000	0.000	0.000	0.000
31	U	35	ILE	0	-0.054	-0.019	36.165	-0.001	-0.001	0.000	0.000	0.000	0.000
32	U	36	VAL	0	-0.011	-0.006	38.609	0.000	0.000	0.000	0.000	0.000	0.000
33	U	37	PHE	0	0.023	0.007	31.154	0.000	0.000	0.000	0.000	0.000	0.000
34	U	38	GLN	0	0.001	-0.013	35.680	-0.003	-0.003	0.000	0.000	0.000	0.000
35	U	39	HIS	0	0.013	0.040	30.753	0.000	0.000	0.000	0.000	0.000	0.000
36	U	40	PRO	0	-0.035	-0.026	30.082	-0.003	-0.003	0.000	0.000	0.000	0.000
37	U	41	GLU	-1	-0.869	-0.935	30.908	0.023	0.023	0.000	0.000	0.000	0.000
38	U	42	ILE	0	-0.034	0.004	31.545	0.000	0.000	0.000	0.000	0.000	0.000
39	U	43	VAL	0	-0.033	-0.015	34.106	0.000	0.000	0.000	0.000	0.000	0.000
40	U	44	ALA	0	0.033	0.017	37.485	0.002	0.002	0.000	0.000	0.000	0.000
41	U	45	HIS	0	0.000	-0.011	39.442	-0.001	-0.001	0.000	0.000	0.000	0.000
42	U	46	MET	0	0.044	0.025	41.291	0.001	0.001	0.000	0.000	0.000	0.000
43	U	47	ASP	-1	-0.821	-0.901	45.418	0.021	0.021	0.000	0.000	0.000	0.000
44	U	48	LEU	0	-0.077	-0.017	44.443	-0.001	-0.001	0.000	0.000	0.000	0.000
45	U	49	MET	0	0.020	0.003	41.118	0.002	0.002	0.000	0.000	0.000	0.000
46	U	50	ARG	1	0.843	0.918	46.118	-0.021	-0.021	0.000	0.000	0.000	0.000
47	U	51	GLU	-1	-0.873	-0.912	47.836	0.034	0.034	0.000	0.000	0.000	0.000
48	U	52	ASP	-1	-0.785	-0.860	44.661	0.042	0.042	0.000	0.000	0.000	0.000
49	U	53	LEU	0	-0.002	-0.003	45.606	0.002	0.002	0.000	0.000	0.000	0.000
50	U	54	HIS	0	-0.006	-0.004	46.539	0.000	0.000	0.000	0.000	0.000	0.000
51	U	55	LEU	0	-0.065	-0.037	43.035	0.001	0.001	0.000	0.000	0.000	0.000
52	U	56	GLU	-1	-0.912	-0.896	42.205	0.039	0.039	0.000	0.000	0.000	0.000
53	U	57	PRO	0	-0.017	-0.026	39.494	-0.001	-0.001	0.000	0.000	0.000	0.000
54	U	58	PHE	0	0.012	-0.010	38.384	0.003	0.003	0.000	0.000	0.000	0.000
55	U	59	TYR	0	-0.036	-0.045	32.717	-0.002	-0.002	0.000	0.000	0.000	0.000
56	U	60	TRP	0	0.044	0.007	31.055	0.001	0.001	0.000	0.000	0.000	0.000
57	U	61	LYS	1	0.835	0.902	28.169	-0.119	-0.119	0.000	0.000	0.000	0.000
58	U	62	LEU	0	-0.019	-0.008	24.015	-0.004	-0.004	0.000	0.000	0.000	0.000
59	U	63	PRO	0	-0.016	0.002	24.384	0.002	0.002	0.000	0.000	0.000	0.000
60	U	64	GLU	-1	-0.863	-0.947	24.067	0.152	0.152	0.000	0.000	0.000	0.000
61	U	65	GLN	0	-0.021	-0.020	19.589	0.021	0.021	0.000	0.000	0.000	0.000
62	U	66	PHE	0	-0.036	-0.034	19.131	0.036	0.036	0.000	0.000	0.000	0.000
63	U	67	GLU	-1	-0.802	-0.883	20.577	0.161	0.161	0.000	0.000	0.000	0.000
64	U	68	GLY	0	0.057	0.038	20.352	0.026	0.026	0.000	0.000	0.000	0.000
65	U	69	LYS	1	0.872	0.928	16.606	-0.360	-0.360	0.000	0.000	0.000	0.000
66	U	70	LYS	1	0.821	0.911	15.546	-0.289	-0.289	0.000	0.000	0.000	0.000
67	U	71	LEU	0	0.019	0.018	13.570	0.012	0.012	0.000	0.000	0.000	0.000
68	U	72	MET	0	0.006	-0.007	7.276	-0.106	-0.106	0.000	0.000	0.000	0.000
69	U	73	ALA	0	0.008	0.005	11.419	0.007	0.007	0.000	0.000	0.000	0.000
70	U	74	TYR	0	-0.093	-0.068	13.240	-0.073	-0.073	0.000	0.000	0.000	0.000
71	U	75	GLY	0	-0.020	0.003	12.028	-0.037	-0.037	0.000	0.000	0.000	0.000
72	U	76	GLY	0	-0.008	-0.015	12.725	-0.091	-0.091	0.000	0.000	0.000	0.000
73	U	77	LYS	1	0.849	0.905	16.359	-0.018	-0.018	0.000	0.000	0.000	0.000
74	U	78	LEU	0	0.065	0.045	18.407	0.010	0.010	0.000	0.000	0.000	0.000
75	U	79	LYS	1	0.808	0.883	19.995	-0.022	-0.022	0.000	0.000	0.000	0.000
76	U	80	TYR	0	0.018	-0.008	22.758	0.011	0.011	0.000	0.000	0.000	0.000
77	U	81	ALA	0	-0.013	-0.004	26.018	-0.006	-0.006	0.000	0.000	0.000	0.000
78	U	82	ILE	0	0.017	0.002	29.491	0.006	0.006	0.000	0.000	0.000	0.000
79	U	83	TYR	0	-0.027	-0.033	32.966	-0.005	-0.005	0.000	0.000	0.000	0.000
80	U	84	PHE	0	0.001	-0.006	36.587	0.004	0.004	0.000	0.000	0.000	0.000
81	U	85	GLU	-1	-0.778	-0.855	39.796	0.013	0.013	0.000	0.000	0.000	0.000
82	U	86	ALA	0	-0.003	0.001	43.620	0.002	0.002	0.000	0.000	0.000	0.000
83	U	87	ARG	1	0.808	0.886	46.034	-0.020	-0.020	0.000	0.000	0.000	0.000
84	U	88	GLU	-1	-0.774	-0.842	48.441	0.017	0.017	0.000	0.000	0.000	0.000
85	U	89	GLU	-1	-0.820	-0.916	43.047	0.016	0.016	0.000	0.000	0.000	0.000
86	U	90	THR	0	-0.064	-0.034	43.713	0.001	0.001	0.000	0.000	0.000	0.000
87	U	91	GLY	0	0.044	0.009	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
88	U	92	PHE	0	0.043	0.024	41.025	0.001	0.001	0.000	0.000	0.000	0.000
89	U	93	SER	0	-0.031	-0.006	37.373	0.002	0.002	0.000	0.000	0.000	0.000
90	U	94	THR	0	-0.041	0.008	37.671	0.003	0.003	0.000	0.000	0.000	0.000
91	U	95	TYR	0	-0.081	-0.059	40.052	-0.002	-0.002	0.000	0.000	0.000	0.000
92	U	96	ASN	0	0.015	-0.005	38.073	-0.001	-0.001	0.000	0.000	0.000	0.000
93	U	97	PRO	0	0.050	0.049	32.548	-0.003	-0.003	0.000	0.000	0.000	0.000
94	U	98	GLN	0	0.020	0.009	30.361	-0.005	-0.005	0.000	0.000	0.000	0.000
95	U	99	VAL	0	-0.009	-0.011	26.362	0.001	0.001	0.000	0.000	0.000	0.000
96	U	100	ILE	0	-0.008	0.004	29.583	0.001	0.001	0.000	0.000	0.000	0.000
97	U	101	ILE	0	0.000	0.002	23.013	0.005	0.005	0.000	0.000	0.000	0.000
98	U	102	ARG	1	0.884	0.954	26.960	-0.133	-0.133	0.000	0.000	0.000	0.000
99	U	103	GLY	0	0.062	0.023	24.360	0.011	0.011	0.000	0.000	0.000	0.000
100	U	104	GLY	0	-0.003	0.019	24.016	-0.014	-0.014	0.000	0.000	0.000	0.000
101	U	105	THR	0	-0.012	-0.025	23.663	-0.014	-0.014	0.000	0.000	0.000	0.000
102	U	106	PRO	0	0.008	-0.016	26.158	-0.009	-0.009	0.000	0.000	0.000	0.000
103	U	107	THR	0	-0.031	-0.008	28.110	-0.008	-0.008	0.000	0.000	0.000	0.000
104	U	108	HIS	0	-0.016	-0.021	25.827	-0.016	-0.016	0.000	0.000	0.000	0.000
105	U	109	ALA	0	-0.063	-0.002	27.998	0.002	0.002	0.000	0.000	0.000	0.000
106	U	110	ARG	1	0.822	0.912	28.063	-0.146	-0.146	0.000	0.000	0.000	0.000
107	U	111	ILE	0	0.022	0.006	28.390	0.009	0.009	0.000	0.000	0.000	0.000
108	U	112	ILE	0	-0.030	-0.006	24.278	-0.007	-0.007	0.000	0.000	0.000	0.000
109	U	113	VAL	0	0.002	-0.005	28.984	0.000	0.000	0.000	0.000	0.000	0.000
110	U	114	ARG	1	0.816	0.895	27.021	-0.064	-0.064	0.000	0.000	0.000	0.000
111	U	115	HIS	0	0.046	0.017	29.289	-0.004	-0.004	0.000	0.000	0.000	0.000
112	U	116	MET	0	-0.021	-0.025	29.077	0.002	0.002	0.000	0.000	0.000	0.000
113	U	117	ALA	0	-0.004	-0.003	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
114	U	118	ALA	0	0.007	0.001	34.677	0.002	0.002	0.000	0.000	0.000	0.000
115	U	119	PRO	0	-0.039	0.002	35.262	-0.003	-0.003	0.000	0.000	0.000	0.000
116	U	120	LEU	0	0.000	-0.002	36.957	0.000	0.000	0.000	0.000	0.000	0.000
117	U	121	ILE	0	-0.017	-0.018	39.767	0.001	0.001	0.000	0.000	0.000	0.000
118	U	122	GLY	0	-0.043	-0.014	41.774	-0.002	-0.002	0.000	0.000	0.000	0.000
119	U	123	GLN	0	-0.038	-0.012	36.814	-0.002	-0.002	0.000	0.000	0.000	0.000
120	U	124	LEU	0	-0.020	-0.002	31.727	0.002	0.002	0.000	0.000	0.000	0.000
121	U	125	THR	0	-0.048	-0.025	33.287	-0.003	-0.003	0.000	0.000	0.000	0.000
122	U	126	ARG	1	0.812	0.851	27.248	0.001	0.001	0.000	0.000	0.000	0.000
123	U	127	HIS	0	0.030	0.035	27.426	0.003	0.003	0.000	0.000	0.000	0.000
124	U	128	GLU	-1	-0.816	-0.902	22.035	0.003	0.003	0.000	0.000	0.000	0.000
125	U	129	ILE	0	0.008	0.018	23.107	-0.004	-0.004	0.000	0.000	0.000	0.000
126	U	130	GLU	-1	-0.875	-0.913	18.609	0.106	0.106	0.000	0.000	0.000	0.000
127	U	131	MET	0	-0.010	0.016	17.324	-0.015	-0.015	0.000	0.000	0.000	0.000
128	U	132	THR	0	0.004	-0.030	16.875	0.031	0.031	0.000	0.000	0.000	0.000
129	U	133	GLU	-1	-0.756	-0.847	19.587	0.151	0.151	0.000	0.000	0.000	0.000
130	U	134	LYS	1	0.825	0.883	19.271	-0.138	-0.138	0.000	0.000	0.000	0.000
131	U	135	GLU	-1	-0.812	-0.876	24.373	0.043	0.043	0.000	0.000	0.000	0.000
132	U	136	TRP	0	-0.045	-0.011	22.919	-0.005	-0.005	0.000	0.000	0.000	0.000
133	U	137	LYS	1	0.844	0.902	27.124	-0.059	-0.059	0.000	0.000	0.000	0.000
134	U	138	TYR	0	0.014	-0.021	28.521	0.006	0.006	0.000	0.000	0.000	0.000
135	U	139	TYR	0	-0.061	-0.051	31.738	-0.006	-0.006	0.000	0.000	0.000	0.000
136	U	140	GLY	0	0.026	0.013	33.825	0.000	0.000	0.000	0.000	0.000	0.000
137	U	141	ASP	-1	-0.853	-0.913	34.549	0.064	0.064	0.000	0.000	0.000	0.000
138	U	142	ASP	-1	-0.780	-0.879	36.402	0.042	0.042	0.000	0.000	0.000	0.000
139	U	143	PRO	0	0.017	-0.005	36.070	0.000	0.000	0.000	0.000	0.000	0.000
140	U	144	ARG	1	0.858	0.922	36.370	-0.035	-0.035	0.000	0.000	0.000	0.000
141	U	145	VAL	0	-0.036	0.007	35.334	-0.002	-0.002	0.000	0.000	0.000	0.000
142	U	146	HIS	0	0.021	0.001	34.935	0.004	0.004	0.000	0.000	0.000	0.000
143	U	147	ARG	1	0.828	0.922	31.802	-0.066	-0.066	0.000	0.000	0.000	0.000
144	U	148	THR	0	0.002	-0.004	27.626	-0.002	-0.002	0.000	0.000	0.000	0.000
145	U	149	VAL	0	-0.029	-0.005	25.080	0.000	0.000	0.000	0.000	0.000	0.000
146	U	150	THR	0	0.002	-0.011	25.676	0.006	0.006	0.000	0.000	0.000	0.000
147	U	151	ARG	1	0.902	0.918	18.034	-0.181	-0.181	0.000	0.000	0.000	0.000
148	U	152	GLU	-1	-0.807	-0.891	21.006	0.204	0.204	0.000	0.000	0.000	0.000
149	U	153	ASP	-1	-0.771	-0.837	22.522	0.149	0.149	0.000	0.000	0.000	0.000
150	U	154	PHE	0	0.016	0.008	19.084	0.009	0.009	0.000	0.000	0.000	0.000
151	U	155	LEU	0	-0.006	-0.001	15.918	0.027	0.027	0.000	0.000	0.000	0.000
152	U	156	ASP	-1	-0.818	-0.915	19.130	0.252	0.252	0.000	0.000	0.000	0.000
153	U	157	ILE	0	-0.038	-0.024	21.713	0.006	0.006	0.000	0.000	0.000	0.000
154	U	158	LEU	0	0.005	-0.002	16.256	0.004	0.004	0.000	0.000	0.000	0.000
155	U	159	TYR	0	-0.033	-0.018	16.914	0.050	0.050	0.000	0.000	0.000	0.000
156	U	160	ASP	-1	-0.917	-0.964	18.817	0.234	0.234	0.000	0.000	0.000	0.000
157	U	161	ILE	0	0.008	0.034	19.644	-0.028	-0.028	0.000	0.000	0.000	0.000
158	U	162	HIS	0	-0.020	-0.020	22.925	-0.018	-0.018	0.000	0.000	0.000	0.000
159	U	163	TYR	0	0.023	-0.002	26.339	-0.010	-0.010	0.000	0.000	0.000	0.000
160	U	164	ILE	0	-0.005	0.005	21.850	0.004	0.004	0.000	0.000	0.000	0.000
161	U	165	LEU	0	-0.001	0.008	26.568	-0.006	-0.006	0.000	0.000	0.000	0.000
162	U	166	ILE	0	0.012	0.005	26.084	0.000	0.000	0.000	0.000	0.000	0.000
163	U	167	LYS	1	0.873	0.948	30.288	-0.049	-0.049	0.000	0.000	0.000	0.000
164	U	168	ALA	0	-0.022	0.005	33.820	-0.002	-0.002	0.000	0.000	0.000	0.000
165	U	169	THR	0	0.019	-0.009	36.230	-0.003	-0.003	0.000	0.000	0.000	0.000
166	U	170	TYR	0	-0.032	-0.048	33.813	0.002	0.002	0.000	0.000	0.000	0.000
167	U	171	GLY	0	0.012	0.015	40.524	-0.002	-0.002	0.000	0.000	0.000	0.000
168	U	172	ASN	0	-0.035	-0.027	43.886	0.003	0.003	0.000	0.000	0.000	0.000
169	U	173	PHE	0	-0.013	-0.024	47.158	-0.002	-0.002	0.000	0.000	0.000	0.000
170	U	174	MET	0	0.023	0.046	40.466	-0.001	-0.001	0.000	0.000	0.000	0.000
171	U	175	ARG	1	0.872	0.934	45.302	-0.018	-0.018	0.000	0.000	0.000	0.000
172	U	176	GLN	0	-0.029	-0.040	41.730	0.002	0.002	0.000	0.000	0.000	0.000
173	U	177	SER	0	-0.009	-0.024	37.291	-0.001	-0.001	0.000	0.000	0.000	0.000
174	U	178	ARG	1	0.796	0.890	35.608	-0.020	-0.020	0.000	0.000	0.000	0.000
175	U	179	ILE	0	0.012	0.021	28.993	0.001	0.001	0.000	0.000	0.000	0.000
176	U	180	SER	0	0.035	0.008	29.232	-0.001	-0.001	0.000	0.000	0.000	0.000
177	U	181	GLU	-1	-0.793	-0.867	25.135	0.010	0.010	0.000	0.000	0.000	0.000
178	U	182	ILE	0	0.005	0.016	23.798	0.002	0.002	0.000	0.000	0.000	0.000
179	U	183	SER	0	-0.013	-0.019	19.187	0.000	0.000	0.000	0.000	0.000	0.000
180	U	184	MET	0	-0.020	-0.009	17.217	-0.007	-0.007	0.000	0.000	0.000	0.000
181	U	185	GLU	-1	-0.843	-0.888	13.515	0.037	0.037	0.000	0.000	0.000	0.000
182	U	186	VAL	0	-0.002	0.000	10.960	0.046	0.046	0.000	0.000	0.000	0.000
183	U	187	ALA	0	-0.033	-0.019	6.472	-0.137	-0.137	0.000	0.000	0.000	0.000
184	U	188	GLU	-1	-0.814	-0.874	5.822	1.570	1.570	0.000	0.000	0.000	0.000
185	U	189	GLN	0	-0.121	-0.087	2.142	-0.264	0.121	2.748	-1.283	-1.850	-0.002

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Interactive mode: IFIE and PIEDA for fragment #1(U:5:GLY)