FMO DATABASE

FMODB ID: VR161

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	OptHSide
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	-2176083.312448
FMO2-HF: Nuclear repulsion	2100030.14355
FMO2-HF: Total energy	-76053.168898
FMO2-MP2: Total energy	-76275.416021

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.
0.934	0.577	9.609	-5.122	-4.128	-0.02

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 : 0.014 / q_NPA : -0.013

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	0.007	0.008	2.342	-1.195	-0.021	1.008	-0.931	-1.250	-0.001
4	U	8	ARG	1	0.864	0.915	4.751	0.738	0.830	-0.001	-0.006	-0.085	0.000
5	U	9	THR	0	-0.007	0.008	8.294	-0.091	-0.091	0.000	0.000	0.000	0.000
6	U	10	TRP	0	0.013	-0.006	10.607	0.029	0.029	0.000	0.000	0.000	0.000
7	U	11	VAL	0	-0.003	0.020	14.262	-0.010	-0.010	0.000	0.000	0.000	0.000
8	U	12	THR	0	0.033	0.002	16.463	-0.016	-0.016	0.000	0.000	0.000	0.000
9	U	13	LEU	0	0.014	0.013	19.949	0.014	0.014	0.000	0.000	0.000	0.000
10	U	14	LYS	1	0.912	0.963	22.652	-0.070	-0.070	0.000	0.000	0.000	0.000
11	U	15	ALA	0	0.021	-0.013	23.869	-0.004	-0.004	0.000	0.000	0.000	0.000
12	U	16	GLU	-1	-0.912	-0.973	26.152	0.069	0.069	0.000	0.000	0.000	0.000
13	U	17	GLN	0	0.065	0.055	24.567	-0.003	-0.003	0.000	0.000	0.000	0.000
14	U	18	THR	0	-0.014	0.001	28.414	-0.001	-0.001	0.000	0.000	0.000	0.000
15	U	19	ILE	0	-0.030	-0.024	31.081	-0.004	-0.004	0.000	0.000	0.000	0.000
16	U	20	LEU	0	0.004	-0.008	27.593	0.007	0.007	0.000	0.000	0.000	0.000
17	U	21	PRO	0	-0.010	0.003	31.076	-0.005	-0.005	0.000	0.000	0.000	0.000
18	U	22	LEU	0	0.023	0.009	33.373	0.003	0.003	0.000	0.000	0.000	0.000
19	U	23	VAL	0	-0.016	-0.018	33.251	0.001	0.001	0.000	0.000	0.000	0.000
20	U	24	ASP	-1	-0.685	-0.814	36.330	0.062	0.062	0.000	0.000	0.000	0.000
21	U	25	GLU	-1	-0.852	-0.921	35.415	0.073	0.073	0.000	0.000	0.000	0.000
22	U	26	ALA	0	-0.062	-0.033	35.445	0.005	0.005	0.000	0.000	0.000	0.000
23	U	27	LEU	0	-0.026	-0.005	31.468	0.004	0.004	0.000	0.000	0.000	0.000
24	U	28	GLN	0	-0.089	-0.032	36.217	0.001	0.001	0.000	0.000	0.000	0.000
25	U	29	HIS	1	0.820	0.880	39.420	-0.058	-0.058	0.000	0.000	0.000	0.000
26	U	30	THR	0	0.011	0.009	35.439	0.002	0.002	0.000	0.000	0.000	0.000
27	U	31	THR	0	-0.049	-0.040	38.002	-0.003	-0.003	0.000	0.000	0.000	0.000
28	U	32	THR	0	0.013	-0.016	36.598	0.002	0.002	0.000	0.000	0.000	0.000
29	U	33	LYS	1	0.856	0.907	39.120	-0.045	-0.045	0.000	0.000	0.000	0.000
30	U	34	GLY	0	0.057	0.033	41.188	-0.003	-0.003	0.000	0.000	0.000	0.000
31	U	35	ILE	0	-0.064	-0.022	35.434	-0.001	-0.001	0.000	0.000	0.000	0.000
32	U	36	VAL	0	-0.005	-0.003	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
33	U	37	PHE	0	0.023	0.009	30.702	0.000	0.000	0.000	0.000	0.000	0.000
34	U	38	GLN	0	-0.020	-0.023	35.078	-0.003	-0.003	0.000	0.000	0.000	0.000
35	U	39	HIS	0	-0.028	0.036	30.359	-0.001	-0.001	0.000	0.000	0.000	0.000
36	U	40	PRO	0	-0.022	-0.022	29.707	-0.003	-0.003	0.000	0.000	0.000	0.000
37	U	41	GLU	-1	-0.849	-0.933	30.919	0.026	0.026	0.000	0.000	0.000	0.000
38	U	42	ILE	0	-0.020	0.007	30.713	-0.001	-0.001	0.000	0.000	0.000	0.000
39	U	43	VAL	0	-0.033	-0.014	33.508	0.001	0.001	0.000	0.000	0.000	0.000
40	U	44	ALA	0	0.025	0.026	36.850	0.001	0.001	0.000	0.000	0.000	0.000
41	U	45	HIS	0	-0.002	-0.019	38.764	-0.001	-0.001	0.000	0.000	0.000	0.000
42	U	46	MET	0	0.070	0.038	40.352	0.002	0.002	0.000	0.000	0.000	0.000
43	U	47	ASP	-1	-0.868	-0.924	44.629	0.024	0.024	0.000	0.000	0.000	0.000
44	U	48	LEU	0	-0.084	-0.028	43.568	-0.001	-0.001	0.000	0.000	0.000	0.000
45	U	49	MET	0	0.019	0.009	40.784	0.002	0.002	0.000	0.000	0.000	0.000
46	U	50	ARG	1	0.840	0.920	45.644	-0.023	-0.023	0.000	0.000	0.000	0.000
47	U	51	GLU	-1	-0.932	-0.968	47.205	0.035	0.035	0.000	0.000	0.000	0.000
48	U	52	ASP	-1	-0.813	-0.874	44.147	0.044	0.044	0.000	0.000	0.000	0.000
49	U	53	LEU	0	-0.007	-0.017	44.665	0.002	0.002	0.000	0.000	0.000	0.000
50	U	54	HIS	0	0.023	0.010	46.220	0.000	0.000	0.000	0.000	0.000	0.000
51	U	55	LEU	0	-0.100	-0.038	42.586	0.001	0.001	0.000	0.000	0.000	0.000
52	U	56	GLU	-1	-0.912	-0.925	41.635	0.042	0.042	0.000	0.000	0.000	0.000
53	U	57	PRO	0	-0.026	-0.031	38.689	-0.001	-0.001	0.000	0.000	0.000	0.000
54	U	58	PHE	0	0.026	-0.006	37.546	0.003	0.003	0.000	0.000	0.000	0.000
55	U	59	TYR	0	-0.042	-0.048	31.832	-0.001	-0.001	0.000	0.000	0.000	0.000
56	U	60	TRP	0	0.034	0.001	30.211	0.000	0.000	0.000	0.000	0.000	0.000
57	U	61	LYS	1	0.818	0.900	27.809	-0.119	-0.119	0.000	0.000	0.000	0.000
58	U	62	LEU	0	-0.021	-0.006	23.250	-0.003	-0.003	0.000	0.000	0.000	0.000
59	U	63	PRO	0	0.012	0.009	23.786	0.002	0.002	0.000	0.000	0.000	0.000
60	U	64	GLU	-1	-0.843	-0.939	23.455	0.151	0.151	0.000	0.000	0.000	0.000
61	U	65	GLN	0	-0.054	-0.022	19.192	0.019	0.019	0.000	0.000	0.000	0.000
62	U	66	PHE	0	-0.027	-0.039	18.590	0.031	0.031	0.000	0.000	0.000	0.000
63	U	67	GLU	-1	-0.797	-0.876	19.736	0.167	0.167	0.000	0.000	0.000	0.000
64	U	68	GLY	0	0.048	0.033	19.652	0.023	0.023	0.000	0.000	0.000	0.000
65	U	69	LYS	1	0.908	0.951	15.964	-0.357	-0.357	0.000	0.000	0.000	0.000
66	U	70	LYS	1	0.781	0.907	14.890	-0.272	-0.272	0.000	0.000	0.000	0.000
67	U	71	LEU	0	0.055	0.020	13.255	-0.004	-0.004	0.000	0.000	0.000	0.000
68	U	72	MET	0	0.011	-0.013	7.279	-0.080	-0.080	0.000	0.000	0.000	0.000
69	U	73	ALA	0	-0.002	0.006	11.212	0.006	0.006	0.000	0.000	0.000	0.000
70	U	74	TYR	0	-0.122	-0.081	13.446	-0.066	-0.066	0.000	0.000	0.000	0.000
71	U	75	GLY	0	-0.010	0.013	12.327	-0.039	-0.039	0.000	0.000	0.000	0.000
72	U	76	GLY	0	-0.005	-0.021	13.170	-0.079	-0.079	0.000	0.000	0.000	0.000
73	U	77	LYS	1	0.863	0.910	15.810	-0.045	-0.045	0.000	0.000	0.000	0.000
74	U	78	LEU	0	0.045	0.044	17.667	0.015	0.015	0.000	0.000	0.000	0.000
75	U	79	LYS	1	0.842	0.901	19.657	-0.035	-0.035	0.000	0.000	0.000	0.000
76	U	80	TYR	0	0.037	-0.004	22.224	0.010	0.010	0.000	0.000	0.000	0.000
77	U	81	ALA	0	-0.040	-0.014	25.535	-0.004	-0.004	0.000	0.000	0.000	0.000
78	U	82	ILE	0	0.018	0.007	28.913	0.004	0.004	0.000	0.000	0.000	0.000
79	U	83	TYR	0	-0.031	-0.049	32.227	-0.005	-0.005	0.000	0.000	0.000	0.000
80	U	84	PHE	0	0.012	0.010	35.758	0.003	0.003	0.000	0.000	0.000	0.000
81	U	85	GLU	-1	-0.797	-0.862	39.023	0.016	0.016	0.000	0.000	0.000	0.000
82	U	86	ALA	0	0.016	0.014	42.809	0.002	0.002	0.000	0.000	0.000	0.000
83	U	87	ARG	1	0.817	0.909	45.247	-0.023	-0.023	0.000	0.000	0.000	0.000
84	U	88	GLU	-1	-0.794	-0.861	48.140	0.020	0.020	0.000	0.000	0.000	0.000
85	U	89	GLU	-1	-0.861	-0.937	42.590	0.021	0.021	0.000	0.000	0.000	0.000
86	U	90	THR	0	-0.060	-0.018	43.215	0.002	0.002	0.000	0.000	0.000	0.000
87	U	91	GLY	0	0.061	-0.006	44.962	0.000	0.000	0.000	0.000	0.000	0.000
88	U	92	PHE	0	0.043	0.027	40.836	0.001	0.001	0.000	0.000	0.000	0.000
89	U	93	SER	0	-0.037	-0.008	37.527	0.002	0.002	0.000	0.000	0.000	0.000
90	U	94	THR	0	-0.013	0.005	37.529	0.003	0.003	0.000	0.000	0.000	0.000
91	U	95	TYR	0	-0.061	-0.019	39.724	-0.003	-0.003	0.000	0.000	0.000	0.000
92	U	96	ASN	0	0.062	0.023	37.569	0.002	0.002	0.000	0.000	0.000	0.000
93	U	97	PRO	0	0.060	0.054	32.462	-0.002	-0.002	0.000	0.000	0.000	0.000
94	U	98	GLN	0	0.012	0.010	29.811	-0.004	-0.004	0.000	0.000	0.000	0.000
95	U	99	VAL	0	0.011	-0.004	25.632	0.001	0.001	0.000	0.000	0.000	0.000
96	U	100	ILE	0	-0.027	-0.010	28.626	0.001	0.001	0.000	0.000	0.000	0.000
97	U	101	ILE	0	0.006	0.002	22.529	0.004	0.004	0.000	0.000	0.000	0.000
98	U	102	ARG	1	0.910	0.976	26.575	-0.133	-0.133	0.000	0.000	0.000	0.000
99	U	103	GLY	0	0.086	0.042	24.353	0.008	0.008	0.000	0.000	0.000	0.000
100	U	104	GLY	0	0.060	0.047	24.251	-0.008	-0.008	0.000	0.000	0.000	0.000
101	U	105	THR	0	0.032	0.008	23.697	-0.006	-0.006	0.000	0.000	0.000	0.000
102	U	106	PRO	0	0.073	0.022	26.239	-0.006	-0.006	0.000	0.000	0.000	0.000
103	U	107	THR	0	-0.037	-0.032	28.268	-0.006	-0.006	0.000	0.000	0.000	0.000
104	U	108	HIS	0	-0.044	-0.010	26.082	-0.012	-0.012	0.000	0.000	0.000	0.000
105	U	109	ALA	0	-0.069	-0.005	27.469	0.007	0.007	0.000	0.000	0.000	0.000
106	U	110	ARG	1	0.843	0.907	28.051	-0.156	-0.156	0.000	0.000	0.000	0.000
107	U	111	ILE	0	-0.014	-0.009	28.488	0.009	0.009	0.000	0.000	0.000	0.000
108	U	112	ILE	0	-0.010	0.003	24.190	-0.008	-0.008	0.000	0.000	0.000	0.000
109	U	113	VAL	0	0.014	0.010	28.554	0.001	0.001	0.000	0.000	0.000	0.000
110	U	114	ARG	1	0.823	0.903	26.506	-0.080	-0.080	0.000	0.000	0.000	0.000
111	U	115	HIS	0	0.029	0.004	29.046	-0.005	-0.005	0.000	0.000	0.000	0.000
112	U	116	MET	0	-0.011	-0.023	28.871	0.002	0.002	0.000	0.000	0.000	0.000
113	U	117	ALA	0	-0.007	-0.006	32.513	-0.001	-0.001	0.000	0.000	0.000	0.000
114	U	118	ALA	0	0.003	-0.005	34.599	0.002	0.002	0.000	0.000	0.000	0.000
115	U	119	PRO	0	-0.036	0.003	34.402	-0.003	-0.003	0.000	0.000	0.000	0.000
116	U	120	LEU	0	0.018	0.002	36.292	0.000	0.000	0.000	0.000	0.000	0.000
117	U	121	ILE	0	0.022	0.007	38.844	0.001	0.001	0.000	0.000	0.000	0.000
118	U	122	GLY	0	-0.067	-0.018	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
119	U	123	GLN	0	-0.027	-0.016	36.134	-0.002	-0.002	0.000	0.000	0.000	0.000
120	U	124	LEU	0	-0.012	-0.001	31.134	0.002	0.002	0.000	0.000	0.000	0.000
121	U	125	THR	0	-0.022	-0.014	32.750	-0.002	-0.002	0.000	0.000	0.000	0.000
122	U	126	ARG	1	0.786	0.848	26.748	-0.004	-0.004	0.000	0.000	0.000	0.000
123	U	127	HIS	0	0.042	0.037	26.960	0.004	0.004	0.000	0.000	0.000	0.000
124	U	128	GLU	-1	-0.828	-0.907	21.700	0.025	0.025	0.000	0.000	0.000	0.000
125	U	129	ILE	0	-0.018	-0.010	22.648	-0.005	-0.005	0.000	0.000	0.000	0.000
126	U	130	GLU	-1	-0.892	-0.939	18.662	0.136	0.136	0.000	0.000	0.000	0.000
127	U	131	MET	0	-0.018	0.019	16.935	-0.016	-0.016	0.000	0.000	0.000	0.000
128	U	132	THR	0	0.031	-0.013	17.154	0.030	0.030	0.000	0.000	0.000	0.000
129	U	133	GLU	-1	-0.755	-0.864	19.836	0.185	0.185	0.000	0.000	0.000	0.000
130	U	134	LYS	1	0.804	0.913	19.483	-0.177	-0.177	0.000	0.000	0.000	0.000
131	U	135	GLU	-1	-0.804	-0.900	24.510	0.058	0.058	0.000	0.000	0.000	0.000
132	U	136	TRP	0	-0.070	-0.012	22.694	-0.009	-0.009	0.000	0.000	0.000	0.000
133	U	137	LYS	1	0.872	0.912	27.080	-0.072	-0.072	0.000	0.000	0.000	0.000
134	U	138	TYR	0	0.004	-0.024	28.705	0.007	0.007	0.000	0.000	0.000	0.000
135	U	139	TYR	0	-0.068	-0.052	31.852	-0.006	-0.006	0.000	0.000	0.000	0.000
136	U	140	GLY	0	0.026	0.013	33.821	0.000	0.000	0.000	0.000	0.000	0.000
137	U	141	ASP	-1	-0.882	-0.924	35.180	0.072	0.072	0.000	0.000	0.000	0.000
138	U	142	ASP	-1	-0.799	-0.902	36.824	0.049	0.049	0.000	0.000	0.000	0.000
139	U	143	PRO	0	0.032	0.004	36.140	0.002	0.002	0.000	0.000	0.000	0.000
140	U	144	ARG	1	0.827	0.903	36.594	-0.042	-0.042	0.000	0.000	0.000	0.000
141	U	145	VAL	0	-0.019	0.017	35.442	-0.003	-0.003	0.000	0.000	0.000	0.000
142	U	146	HIS	0	0.002	-0.006	34.992	0.004	0.004	0.000	0.000	0.000	0.000
143	U	147	ARG	1	0.848	0.938	32.137	-0.075	-0.075	0.000	0.000	0.000	0.000
144	U	148	THR	0	-0.002	-0.003	27.965	-0.002	-0.002	0.000	0.000	0.000	0.000
145	U	149	VAL	0	-0.026	-0.007	25.508	0.000	0.000	0.000	0.000	0.000	0.000
146	U	150	THR	0	0.026	0.010	25.841	0.009	0.009	0.000	0.000	0.000	0.000
147	U	151	ARG	1	0.991	0.976	18.171	-0.222	-0.222	0.000	0.000	0.000	0.000
148	U	152	GLU	-1	-0.954	-0.982	21.188	0.205	0.205	0.000	0.000	0.000	0.000
149	U	153	ASP	-1	-0.733	-0.830	22.521	0.161	0.161	0.000	0.000	0.000	0.000
150	U	154	PHE	0	0.002	-0.003	18.937	0.009	0.009	0.000	0.000	0.000	0.000
151	U	155	LEU	0	-0.031	-0.018	16.084	0.021	0.021	0.000	0.000	0.000	0.000
152	U	156	ASP	-1	-0.870	-0.938	19.316	0.272	0.272	0.000	0.000	0.000	0.000
153	U	157	ILE	0	-0.079	-0.038	21.862	-0.004	-0.004	0.000	0.000	0.000	0.000
154	U	158	LEU	0	-0.016	-0.018	16.527	0.004	0.004	0.000	0.000	0.000	0.000
155	U	159	TYR	0	-0.032	-0.014	16.947	0.041	0.041	0.000	0.000	0.000	0.000
156	U	160	ASP	-1	-0.936	-0.983	18.862	0.242	0.242	0.000	0.000	0.000	0.000
157	U	161	ILE	0	-0.021	0.021	19.062	-0.029	-0.029	0.000	0.000	0.000	0.000
158	U	162	HIS	0	-0.030	-0.032	22.391	-0.018	-0.018	0.000	0.000	0.000	0.000
159	U	163	TYR	0	0.046	0.005	25.766	-0.007	-0.007	0.000	0.000	0.000	0.000
160	U	164	ILE	0	-0.023	-0.002	21.101	0.002	0.002	0.000	0.000	0.000	0.000
161	U	165	LEU	0	-0.014	0.002	25.806	-0.007	-0.007	0.000	0.000	0.000	0.000
162	U	166	ILE	0	0.000	-0.011	25.530	0.002	0.002	0.000	0.000	0.000	0.000
163	U	167	LYS	1	0.883	0.966	29.807	-0.056	-0.056	0.000	0.000	0.000	0.000
164	U	168	ALA	0	0.009	0.006	33.344	-0.002	-0.002	0.000	0.000	0.000	0.000
165	U	169	THR	0	-0.001	0.008	35.522	-0.003	-0.003	0.000	0.000	0.000	0.000
166	U	170	TYR	0	-0.054	-0.065	33.238	0.002	0.002	0.000	0.000	0.000	0.000
167	U	171	GLY	0	0.005	0.003	39.906	-0.001	-0.001	0.000	0.000	0.000	0.000
168	U	172	ASN	0	-0.017	-0.010	43.096	0.003	0.003	0.000	0.000	0.000	0.000
169	U	173	PHE	0	-0.012	-0.016	46.490	-0.002	-0.002	0.000	0.000	0.000	0.000
170	U	174	MET	0	0.028	0.053	39.652	-0.001	-0.001	0.000	0.000	0.000	0.000
171	U	175	ARG	1	0.925	0.954	44.552	-0.019	-0.019	0.000	0.000	0.000	0.000
172	U	176	GLN	0	-0.036	-0.035	41.010	0.002	0.002	0.000	0.000	0.000	0.000
173	U	177	SER	0	0.001	-0.022	36.705	-0.001	-0.001	0.000	0.000	0.000	0.000
174	U	178	ARG	1	0.830	0.900	34.707	-0.022	-0.022	0.000	0.000	0.000	0.000
175	U	179	ILE	0	0.002	0.021	28.283	0.001	0.001	0.000	0.000	0.000	0.000
176	U	180	SER	0	0.017	-0.003	28.615	-0.002	-0.002	0.000	0.000	0.000	0.000
177	U	181	GLU	-1	-0.799	-0.864	24.765	0.015	0.015	0.000	0.000	0.000	0.000
178	U	182	ILE	0	0.023	0.017	22.799	0.003	0.003	0.000	0.000	0.000	0.000
179	U	183	SER	0	-0.022	-0.023	18.337	-0.002	-0.002	0.000	0.000	0.000	0.000
180	U	184	MET	0	-0.030	-0.009	16.344	-0.007	-0.007	0.000	0.000	0.000	0.000
181	U	185	GLU	-1	-0.833	-0.887	12.518	0.071	0.071	0.000	0.000	0.000	0.000
182	U	186	VAL	0	-0.024	-0.018	10.288	0.051	0.051	0.000	0.000	0.000	0.000
183	U	187	ALA	0	-0.043	-0.028	6.161	-0.043	-0.043	0.000	0.000	0.000	0.000
184	U	188	GLU	-1	-0.846	-0.896	5.199	1.237	1.344	-0.001	-0.014	-0.092	0.000
185	U	189	GLN	0	-0.074	-0.052	1.804	0.252	-1.478	8.603	-4.171	-2.701	-0.019

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