FMO DATABASE

FMODB ID: YYKM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2176663.603683
FMO2-HF: Nuclear repulsion	2100612.270749
FMO2-HF: Total energy	-76051.332935
FMO2-MP2: Total energy	-76273.715652

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.
1.194	0.608	10.188	-5.345	-4.256	-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 : 0.017 / q_NPA : -0.014

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	-0.001	0.007	2.237	-1.143	-0.079	1.451	-1.158	-1.356	-0.002
4	U	8	ARG	1	0.967	0.981	4.755	0.786	0.874	-0.001	-0.006	-0.081	0.000
5	U	9	THR	0	-0.008	0.009	8.306	-0.082	-0.082	0.000	0.000	0.000	0.000
6	U	10	TRP	0	0.011	-0.008	10.610	0.015	0.015	0.000	0.000	0.000	0.000
7	U	11	VAL	0	0.002	0.023	14.265	-0.009	-0.009	0.000	0.000	0.000	0.000
8	U	12	THR	0	0.036	0.002	16.465	-0.019	-0.019	0.000	0.000	0.000	0.000
9	U	13	LEU	0	0.015	0.010	19.951	0.015	0.015	0.000	0.000	0.000	0.000
10	U	14	LYS	1	0.910	0.981	22.654	-0.075	-0.075	0.000	0.000	0.000	0.000
11	U	15	ALA	0	0.025	-0.024	23.871	-0.005	-0.005	0.000	0.000	0.000	0.000
12	U	16	GLU	-1	-0.941	-0.984	26.154	0.075	0.075	0.000	0.000	0.000	0.000
13	U	17	GLN	0	0.082	0.052	24.829	-0.003	-0.003	0.000	0.000	0.000	0.000
14	U	18	THR	0	-0.025	-0.002	28.416	-0.001	-0.001	0.000	0.000	0.000	0.000
15	U	19	ILE	0	-0.021	-0.013	31.083	-0.004	-0.004	0.000	0.000	0.000	0.000
16	U	20	LEU	0	0.011	-0.010	27.493	0.007	0.007	0.000	0.000	0.000	0.000
17	U	21	PRO	0	-0.028	0.002	30.995	-0.005	-0.005	0.000	0.000	0.000	0.000
18	U	22	LEU	0	0.027	0.011	33.375	0.002	0.002	0.000	0.000	0.000	0.000
19	U	23	VAL	0	-0.032	-0.031	33.231	0.001	0.001	0.000	0.000	0.000	0.000
20	U	24	ASP	-1	-0.676	-0.831	36.330	0.067	0.067	0.000	0.000	0.000	0.000
21	U	25	GLU	-1	-0.846	-0.911	35.399	0.075	0.075	0.000	0.000	0.000	0.000
22	U	26	ALA	0	-0.073	-0.032	35.445	0.005	0.005	0.000	0.000	0.000	0.000
23	U	27	LEU	0	-0.029	-0.004	31.579	0.005	0.005	0.000	0.000	0.000	0.000
24	U	28	GLN	0	-0.046	-0.011	36.216	0.004	0.004	0.000	0.000	0.000	0.000
25	U	29	HIS	1	0.814	0.899	39.364	-0.061	-0.061	0.000	0.000	0.000	0.000
26	U	30	THR	0	0.014	0.018	35.561	0.002	0.002	0.000	0.000	0.000	0.000
27	U	31	THR	0	-0.041	-0.037	38.017	-0.003	-0.003	0.000	0.000	0.000	0.000
28	U	32	THR	0	-0.026	-0.041	36.934	0.002	0.002	0.000	0.000	0.000	0.000
29	U	33	LYS	1	0.983	0.998	39.121	-0.053	-0.053	0.000	0.000	0.000	0.000
30	U	34	GLY	0	0.070	0.039	41.200	-0.003	-0.003	0.000	0.000	0.000	0.000
31	U	35	ILE	0	-0.085	-0.023	35.483	-0.001	-0.001	0.000	0.000	0.000	0.000
32	U	36	VAL	0	-0.007	-0.003	38.006	0.000	0.000	0.000	0.000	0.000	0.000
33	U	37	PHE	0	-0.002	-0.001	30.812	0.000	0.000	0.000	0.000	0.000	0.000
34	U	38	GLN	0	-0.042	-0.035	35.086	-0.003	-0.003	0.000	0.000	0.000	0.000
35	U	39	HIS	0	-0.040	0.032	30.328	0.000	0.000	0.000	0.000	0.000	0.000
36	U	40	PRO	0	-0.014	-0.025	29.706	-0.003	-0.003	0.000	0.000	0.000	0.000
37	U	41	GLU	-1	-0.851	-0.925	30.922	0.027	0.027	0.000	0.000	0.000	0.000
38	U	42	ILE	0	0.004	0.011	30.749	0.000	0.000	0.000	0.000	0.000	0.000
39	U	43	VAL	0	-0.033	-0.017	33.511	0.001	0.001	0.000	0.000	0.000	0.000
40	U	44	ALA	0	0.029	0.026	36.852	0.001	0.001	0.000	0.000	0.000	0.000
41	U	45	HIS	0	-0.010	-0.021	38.766	-0.001	-0.001	0.000	0.000	0.000	0.000
42	U	46	MET	0	0.067	0.039	40.519	0.002	0.002	0.000	0.000	0.000	0.000
43	U	47	ASP	-1	-0.891	-0.955	44.631	0.026	0.026	0.000	0.000	0.000	0.000
44	U	48	LEU	0	-0.083	-0.031	43.460	-0.001	-0.001	0.000	0.000	0.000	0.000
45	U	49	MET	0	0.023	0.011	41.528	0.003	0.003	0.000	0.000	0.000	0.000
46	U	50	ARG	1	0.851	0.942	45.646	-0.025	-0.025	0.000	0.000	0.000	0.000
47	U	51	GLU	-1	-0.945	-0.972	47.390	0.036	0.036	0.000	0.000	0.000	0.000
48	U	52	ASP	-1	-0.861	-0.931	44.218	0.045	0.045	0.000	0.000	0.000	0.000
49	U	53	LEU	0	-0.035	-0.031	44.852	0.002	0.002	0.000	0.000	0.000	0.000
50	U	54	HIS	0	0.023	0.014	46.222	-0.001	-0.001	0.000	0.000	0.000	0.000
51	U	55	LEU	0	-0.102	-0.041	42.620	0.001	0.001	0.000	0.000	0.000	0.000
52	U	56	GLU	-1	-0.959	-0.938	41.641	0.043	0.043	0.000	0.000	0.000	0.000
53	U	57	PRO	0	-0.025	-0.039	38.726	-0.001	-0.001	0.000	0.000	0.000	0.000
54	U	58	PHE	0	0.013	-0.015	37.451	0.003	0.003	0.000	0.000	0.000	0.000
55	U	59	TYR	0	-0.030	-0.027	31.982	-0.001	-0.001	0.000	0.000	0.000	0.000
56	U	60	TRP	0	0.034	0.000	30.176	0.000	0.000	0.000	0.000	0.000	0.000
57	U	61	LYS	1	0.917	0.971	28.495	-0.119	-0.119	0.000	0.000	0.000	0.000
58	U	62	LEU	0	-0.026	-0.013	23.281	-0.003	-0.003	0.000	0.000	0.000	0.000
59	U	63	PRO	0	0.000	0.004	23.801	0.003	0.003	0.000	0.000	0.000	0.000
60	U	64	GLU	-1	-0.828	-0.928	23.492	0.163	0.163	0.000	0.000	0.000	0.000
61	U	65	GLN	0	-0.070	-0.025	19.278	0.020	0.020	0.000	0.000	0.000	0.000
62	U	66	PHE	0	-0.057	-0.050	18.590	0.030	0.030	0.000	0.000	0.000	0.000
63	U	67	GLU	-1	-0.908	-0.950	19.736	0.185	0.185	0.000	0.000	0.000	0.000
64	U	68	GLY	0	0.033	0.005	19.652	0.026	0.026	0.000	0.000	0.000	0.000
65	U	69	LYS	1	0.939	0.956	15.871	-0.375	-0.375	0.000	0.000	0.000	0.000
66	U	70	LYS	1	0.827	0.950	14.888	-0.321	-0.321	0.000	0.000	0.000	0.000
67	U	71	LEU	0	0.070	0.028	13.160	-0.007	-0.007	0.000	0.000	0.000	0.000
68	U	72	MET	0	0.016	-0.010	7.276	-0.053	-0.053	0.000	0.000	0.000	0.000
69	U	73	ALA	0	-0.013	0.002	11.212	0.000	0.000	0.000	0.000	0.000	0.000
70	U	74	TYR	0	-0.144	-0.087	13.552	-0.070	-0.070	0.000	0.000	0.000	0.000
71	U	75	GLY	0	-0.007	0.015	12.329	-0.042	-0.042	0.000	0.000	0.000	0.000
72	U	76	GLY	0	0.002	-0.018	13.170	-0.081	-0.081	0.000	0.000	0.000	0.000
73	U	77	LYS	1	0.911	0.946	15.812	-0.045	-0.045	0.000	0.000	0.000	0.000
74	U	78	LEU	0	0.050	0.047	17.670	0.017	0.017	0.000	0.000	0.000	0.000
75	U	79	LYS	1	0.892	0.933	19.603	-0.026	-0.026	0.000	0.000	0.000	0.000
76	U	80	TYR	0	0.011	-0.034	22.227	0.011	0.011	0.000	0.000	0.000	0.000
77	U	81	ALA	0	-0.031	-0.008	25.538	-0.005	-0.005	0.000	0.000	0.000	0.000
78	U	82	ILE	0	0.023	0.006	28.916	0.004	0.004	0.000	0.000	0.000	0.000
79	U	83	TYR	0	-0.091	-0.116	32.230	-0.005	-0.005	0.000	0.000	0.000	0.000
80	U	84	PHE	0	0.016	0.007	35.761	0.003	0.003	0.000	0.000	0.000	0.000
81	U	85	GLU	-1	-0.775	-0.815	39.026	0.016	0.016	0.000	0.000	0.000	0.000
82	U	86	ALA	0	0.013	0.014	42.812	0.002	0.002	0.000	0.000	0.000	0.000
83	U	87	ARG	1	0.882	0.974	45.249	-0.023	-0.023	0.000	0.000	0.000	0.000
84	U	88	GLU	-1	-0.853	-0.903	48.103	0.020	0.020	0.000	0.000	0.000	0.000
85	U	89	GLU	-1	-0.839	-0.929	42.146	0.021	0.021	0.000	0.000	0.000	0.000
86	U	90	THR	0	-0.053	0.000	43.217	0.002	0.002	0.000	0.000	0.000	0.000
87	U	91	GLY	0	0.055	-0.015	44.950	0.000	0.000	0.000	0.000	0.000	0.000
88	U	92	PHE	0	0.039	0.014	40.734	0.002	0.002	0.000	0.000	0.000	0.000
89	U	93	SER	0	-0.033	-0.003	37.492	0.002	0.002	0.000	0.000	0.000	0.000
90	U	94	THR	0	-0.005	0.009	37.451	0.003	0.003	0.000	0.000	0.000	0.000
91	U	95	TYR	0	-0.057	-0.021	39.720	-0.003	-0.003	0.000	0.000	0.000	0.000
92	U	96	ASN	0	0.059	0.012	37.437	0.005	0.005	0.000	0.000	0.000	0.000
93	U	97	PRO	0	0.022	0.034	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
94	U	98	GLN	0	0.000	0.009	29.624	-0.005	-0.005	0.000	0.000	0.000	0.000
95	U	99	VAL	0	0.021	-0.005	25.663	0.001	0.001	0.000	0.000	0.000	0.000
96	U	100	ILE	0	-0.012	-0.006	28.641	0.001	0.001	0.000	0.000	0.000	0.000
97	U	101	ILE	0	0.005	-0.003	22.759	0.004	0.004	0.000	0.000	0.000	0.000
98	U	102	ARG	1	0.910	0.967	26.575	-0.139	-0.139	0.000	0.000	0.000	0.000
99	U	103	GLY	0	0.094	0.040	24.352	0.008	0.008	0.000	0.000	0.000	0.000
100	U	104	GLY	0	0.052	0.045	24.295	-0.009	-0.009	0.000	0.000	0.000	0.000
101	U	105	THR	0	0.030	0.009	23.873	-0.005	-0.005	0.000	0.000	0.000	0.000
102	U	106	PRO	0	0.068	0.014	26.304	-0.008	-0.008	0.000	0.000	0.000	0.000
103	U	107	THR	0	-0.027	-0.030	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
104	U	108	HIS	0	-0.062	-0.020	26.491	-0.008	-0.008	0.000	0.000	0.000	0.000
105	U	109	ALA	0	-0.069	-0.007	27.469	0.007	0.007	0.000	0.000	0.000	0.000
106	U	110	ARG	1	0.944	0.982	28.245	-0.153	-0.153	0.000	0.000	0.000	0.000
107	U	111	ILE	0	0.003	-0.003	28.488	0.009	0.009	0.000	0.000	0.000	0.000
108	U	112	ILE	0	-0.010	0.001	24.286	-0.008	-0.008	0.000	0.000	0.000	0.000
109	U	113	VAL	0	0.014	0.008	28.554	0.002	0.002	0.000	0.000	0.000	0.000
110	U	114	ARG	1	0.947	0.992	25.879	-0.082	-0.082	0.000	0.000	0.000	0.000
111	U	115	HIS	0	0.045	0.018	29.047	-0.005	-0.005	0.000	0.000	0.000	0.000
112	U	116	MET	0	-0.016	-0.039	28.977	0.002	0.002	0.000	0.000	0.000	0.000
113	U	117	ALA	0	-0.001	0.001	32.515	-0.001	-0.001	0.000	0.000	0.000	0.000
114	U	118	ALA	0	-0.013	-0.008	34.602	0.002	0.002	0.000	0.000	0.000	0.000
115	U	119	PRO	0	-0.026	-0.008	33.900	-0.003	-0.003	0.000	0.000	0.000	0.000
116	U	120	LEU	0	0.034	0.015	36.295	0.000	0.000	0.000	0.000	0.000	0.000
117	U	121	ILE	0	-0.012	-0.012	38.847	0.001	0.001	0.000	0.000	0.000	0.000
118	U	122	GLY	0	-0.049	-0.008	40.929	-0.002	-0.002	0.000	0.000	0.000	0.000
119	U	123	GLN	0	-0.018	-0.015	36.438	-0.002	-0.002	0.000	0.000	0.000	0.000
120	U	124	LEU	0	-0.010	-0.002	31.342	0.002	0.002	0.000	0.000	0.000	0.000
121	U	125	THR	0	-0.033	-0.013	32.754	-0.002	-0.002	0.000	0.000	0.000	0.000
122	U	126	ARG	1	0.796	0.842	26.503	-0.005	-0.005	0.000	0.000	0.000	0.000
123	U	127	HIS	0	0.037	0.060	26.844	0.003	0.003	0.000	0.000	0.000	0.000
124	U	128	GLU	-1	-0.891	-0.966	21.628	0.017	0.017	0.000	0.000	0.000	0.000
125	U	129	ILE	0	-0.028	-0.016	22.675	-0.006	-0.006	0.000	0.000	0.000	0.000
126	U	130	GLU	-1	-0.951	-0.978	18.739	0.118	0.118	0.000	0.000	0.000	0.000
127	U	131	MET	0	-0.015	0.020	16.913	-0.016	-0.016	0.000	0.000	0.000	0.000
128	U	132	THR	0	0.037	-0.012	17.232	0.030	0.030	0.000	0.000	0.000	0.000
129	U	133	GLU	-1	-0.776	-0.898	19.836	0.181	0.181	0.000	0.000	0.000	0.000
130	U	134	LYS	1	0.870	0.959	19.638	-0.145	-0.145	0.000	0.000	0.000	0.000
131	U	135	GLU	-1	-0.884	-0.952	24.494	0.057	0.057	0.000	0.000	0.000	0.000
132	U	136	TRP	0	-0.101	-0.027	22.777	-0.007	-0.007	0.000	0.000	0.000	0.000
133	U	137	LYS	1	0.866	0.916	27.080	-0.071	-0.071	0.000	0.000	0.000	0.000
134	U	138	TYR	0	-0.031	-0.065	28.591	0.008	0.008	0.000	0.000	0.000	0.000
135	U	139	TYR	0	-0.090	-0.075	31.852	-0.006	-0.006	0.000	0.000	0.000	0.000
136	U	140	GLY	0	0.018	0.011	33.821	0.000	0.000	0.000	0.000	0.000	0.000
137	U	141	ASP	-1	-0.950	-0.966	35.309	0.074	0.074	0.000	0.000	0.000	0.000
138	U	142	ASP	-1	-0.805	-0.895	36.824	0.048	0.048	0.000	0.000	0.000	0.000
139	U	143	PRO	0	0.033	0.000	36.141	0.002	0.002	0.000	0.000	0.000	0.000
140	U	144	ARG	1	0.808	0.883	36.594	-0.041	-0.041	0.000	0.000	0.000	0.000
141	U	145	VAL	0	-0.028	0.013	35.427	-0.003	-0.003	0.000	0.000	0.000	0.000
142	U	146	HIS	0	0.001	-0.015	34.940	0.004	0.004	0.000	0.000	0.000	0.000
143	U	147	ARG	1	0.944	0.991	32.262	-0.074	-0.074	0.000	0.000	0.000	0.000
144	U	148	THR	0	0.007	0.001	27.408	-0.001	-0.001	0.000	0.000	0.000	0.000
145	U	149	VAL	0	-0.018	-0.004	25.221	-0.001	-0.001	0.000	0.000	0.000	0.000
146	U	150	THR	0	0.040	0.027	25.841	0.008	0.008	0.000	0.000	0.000	0.000
147	U	151	ARG	1	0.975	0.967	18.095	-0.212	-0.212	0.000	0.000	0.000	0.000
148	U	152	GLU	-1	-0.967	-0.988	21.188	0.198	0.198	0.000	0.000	0.000	0.000
149	U	153	ASP	-1	-0.755	-0.829	22.521	0.165	0.165	0.000	0.000	0.000	0.000
150	U	154	PHE	0	-0.011	0.000	18.853	0.010	0.010	0.000	0.000	0.000	0.000
151	U	155	LEU	0	-0.040	-0.027	16.123	0.026	0.026	0.000	0.000	0.000	0.000
152	U	156	ASP	-1	-0.894	-0.941	19.316	0.280	0.280	0.000	0.000	0.000	0.000
153	U	157	ILE	0	-0.082	-0.037	21.862	-0.003	-0.003	0.000	0.000	0.000	0.000
154	U	158	LEU	0	-0.023	-0.022	16.599	0.006	0.006	0.000	0.000	0.000	0.000
155	U	159	TYR	0	-0.074	-0.025	17.090	0.047	0.047	0.000	0.000	0.000	0.000
156	U	160	ASP	-1	-0.939	-1.001	18.919	0.254	0.254	0.000	0.000	0.000	0.000
157	U	161	ILE	0	-0.029	0.024	19.319	-0.030	-0.030	0.000	0.000	0.000	0.000
158	U	162	HIS	0	0.007	0.000	22.390	-0.017	-0.017	0.000	0.000	0.000	0.000
159	U	163	TYR	0	0.027	-0.008	25.785	-0.008	-0.008	0.000	0.000	0.000	0.000
160	U	164	ILE	0	0.002	0.012	21.231	0.001	0.001	0.000	0.000	0.000	0.000
161	U	165	LEU	0	-0.011	-0.003	25.806	-0.007	-0.007	0.000	0.000	0.000	0.000
162	U	166	ILE	0	0.001	-0.005	25.594	0.001	0.001	0.000	0.000	0.000	0.000
163	U	167	LYS	1	0.915	0.983	29.809	-0.055	-0.055	0.000	0.000	0.000	0.000
164	U	168	ALA	0	0.004	0.011	33.345	-0.003	-0.003	0.000	0.000	0.000	0.000
165	U	169	THR	0	0.040	0.017	35.524	-0.003	-0.003	0.000	0.000	0.000	0.000
166	U	170	TYR	0	-0.058	-0.066	33.334	0.002	0.002	0.000	0.000	0.000	0.000
167	U	171	GLY	0	0.006	0.004	39.908	-0.001	-0.001	0.000	0.000	0.000	0.000
168	U	172	ASN	0	-0.034	-0.031	43.098	0.003	0.003	0.000	0.000	0.000	0.000
169	U	173	PHE	0	0.002	-0.010	46.492	-0.002	-0.002	0.000	0.000	0.000	0.000
170	U	174	MET	0	0.017	0.036	39.908	-0.001	-0.001	0.000	0.000	0.000	0.000
171	U	175	ARG	1	0.945	0.965	44.568	-0.019	-0.019	0.000	0.000	0.000	0.000
172	U	176	GLN	0	-0.037	-0.038	40.879	0.003	0.003	0.000	0.000	0.000	0.000
173	U	177	SER	0	-0.005	-0.014	36.500	-0.001	-0.001	0.000	0.000	0.000	0.000
174	U	178	ARG	1	0.890	0.931	34.614	-0.023	-0.023	0.000	0.000	0.000	0.000
175	U	179	ILE	0	0.004	0.024	28.117	0.000	0.000	0.000	0.000	0.000	0.000
176	U	180	SER	0	0.009	-0.009	28.600	-0.003	-0.003	0.000	0.000	0.000	0.000
177	U	181	GLU	-1	-0.803	-0.858	24.845	0.016	0.016	0.000	0.000	0.000	0.000
178	U	182	ILE	0	0.019	0.023	22.717	0.002	0.002	0.000	0.000	0.000	0.000
179	U	183	SER	0	-0.036	-0.031	18.391	-0.001	-0.001	0.000	0.000	0.000	0.000
180	U	184	MET	0	-0.022	-0.006	16.375	-0.007	-0.007	0.000	0.000	0.000	0.000
181	U	185	GLU	-1	-0.930	-0.956	12.673	0.089	0.089	0.000	0.000	0.000	0.000
182	U	186	VAL	0	-0.018	-0.007	10.088	0.053	0.053	0.000	0.000	0.000	0.000
183	U	187	ALA	0	-0.043	-0.035	6.172	-0.057	-0.057	0.000	0.000	0.000	0.000
184	U	188	GLU	-1	-0.840	-0.892	5.199	1.417	1.520	-0.001	-0.013	-0.089	0.000
185	U	189	GLN	0	-0.076	-0.053	1.808	0.194	-1.647	8.739	-4.168	-2.730	-0.018

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