FMO DATABASE

FMODB ID: 52Q4Z

Calculation Name: 5CUS-L-Xray372

Preferred Name: Receptor tyrosine-protein kinase erbB-3

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 5CUS

Chain ID: L

ChEMBL ID: CHEMBL5838

UniProt ID: P21860

Base Structure: X-ray

Registration Date: 2023-06-26

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1652737.275593
FMO2-HF: Nuclear repulsion	1582284.585203
FMO2-HF: Total energy	-70452.69039
FMO2-MP2: Total energy	-70658.645434

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:2:SER)

Summations of interaction energy for fragment #1(L:2:SER)

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.
-5.238	-1.496	2.607	-2.64	-3.707	-0.002

Interaction energy analysis for fragmet #1(L:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.012

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	4	LEU	0	-0.031	-0.012	3.873	1.910	2.928	-0.016	-0.502	-0.500	0.001
4	L	5	THR	0	-0.025	-0.014	6.950	-0.022	-0.022	0.000	0.000	0.000	0.000
5	L	6	GLN	0	0.035	-0.009	10.054	-0.281	-0.281	0.000	0.000	0.000	0.000
6	L	7	PRO	0	-0.013	0.017	13.396	0.079	0.079	0.000	0.000	0.000	0.000
7	L	8	PRO	0	0.082	0.050	16.069	-0.066	-0.066	0.000	0.000	0.000	0.000
8	L	9	SER	0	-0.019	-0.010	17.120	-0.050	-0.050	0.000	0.000	0.000	0.000
9	L	10	ALA	0	0.003	0.006	20.784	0.026	0.026	0.000	0.000	0.000	0.000
10	L	11	SER	0	-0.031	-0.031	23.121	-0.011	-0.011	0.000	0.000	0.000	0.000
11	L	12	GLY	0	0.013	0.015	26.933	0.008	0.008	0.000	0.000	0.000	0.000
12	L	13	THR	0	-0.007	-0.011	30.051	-0.007	-0.007	0.000	0.000	0.000	0.000
13	L	14	PRO	0	0.013	-0.014	33.128	-0.002	-0.002	0.000	0.000	0.000	0.000
14	L	15	GLY	0	0.009	0.014	34.071	0.004	0.004	0.000	0.000	0.000	0.000
15	L	16	GLN	0	0.009	0.031	30.428	-0.002	-0.002	0.000	0.000	0.000	0.000
16	L	17	ARG	1	0.917	0.949	26.116	-0.007	-0.007	0.000	0.000	0.000	0.000
17	L	18	VAL	0	-0.007	0.002	25.036	0.014	0.014	0.000	0.000	0.000	0.000
18	L	19	THR	0	-0.024	-0.028	21.997	-0.013	-0.013	0.000	0.000	0.000	0.000
19	L	20	ILE	0	-0.008	0.006	16.838	0.025	0.025	0.000	0.000	0.000	0.000
20	L	21	SER	0	0.023	0.015	16.281	-0.038	-0.038	0.000	0.000	0.000	0.000
21	L	22	CYS	0	-0.039	-0.024	11.173	-0.007	-0.007	0.000	0.000	0.000	0.000
22	L	23	SER	0	-0.004	0.000	10.823	-0.096	-0.096	0.000	0.000	0.000	0.000
23	L	24	GLY	0	0.076	0.034	7.079	0.042	0.042	0.000	0.000	0.000	0.000
24	L	25	SER	0	-0.051	-0.033	6.357	0.542	0.542	0.000	0.000	0.000	0.000
25	L	26	LEU	0	0.011	-0.006	8.273	-0.286	-0.286	0.000	0.000	0.000	0.000
26	L	27	SER	0	0.002	0.004	6.280	-0.114	-0.114	0.000	0.000	0.000	0.000
27	L	28	ASN	0	0.080	0.057	3.997	-0.177	-0.100	-0.001	-0.011	-0.065	0.000
28	L	29	ILE	0	-0.023	-0.015	7.613	0.007	0.007	0.000	0.000	0.000	0.000
29	L	30	GLY	0	-0.047	-0.029	10.224	0.002	0.002	0.000	0.000	0.000	0.000
30	L	31	LEU	0	-0.009	0.011	11.423	0.001	0.001	0.000	0.000	0.000	0.000
31	L	32	ASN	0	-0.039	-0.006	9.630	0.003	0.003	0.000	0.000	0.000	0.000
32	L	33	TYR	0	-0.041	-0.028	12.673	0.132	0.132	0.000	0.000	0.000	0.000
33	L	34	VAL	0	0.032	0.021	11.925	-0.104	-0.104	0.000	0.000	0.000	0.000
34	L	35	SER	0	-0.065	-0.023	12.799	0.064	0.064	0.000	0.000	0.000	0.000
35	L	36	TRP	0	0.035	0.003	13.990	-0.035	-0.035	0.000	0.000	0.000	0.000
36	L	37	TYR	0	0.008	-0.001	13.263	0.048	0.048	0.000	0.000	0.000	0.000
37	L	38	GLN	0	0.017	-0.003	17.680	0.023	0.023	0.000	0.000	0.000	0.000
38	L	39	GLN	0	0.016	0.000	18.305	-0.042	-0.042	0.000	0.000	0.000	0.000
39	L	40	LEU	0	0.038	0.028	21.205	0.028	0.028	0.000	0.000	0.000	0.000
40	L	41	PRO	0	0.031	0.011	24.286	-0.021	-0.021	0.000	0.000	0.000	0.000
41	L	42	GLY	0	0.021	0.023	24.608	0.008	0.008	0.000	0.000	0.000	0.000
42	L	43	THR	0	-0.075	-0.039	24.243	-0.010	-0.010	0.000	0.000	0.000	0.000
43	L	44	ALA	0	0.046	0.019	20.814	-0.015	-0.015	0.000	0.000	0.000	0.000
44	L	45	PRO	0	-0.013	-0.001	16.467	0.034	0.034	0.000	0.000	0.000	0.000
45	L	46	LYS	1	0.936	0.977	19.282	0.199	0.199	0.000	0.000	0.000	0.000
46	L	47	LEU	0	-0.004	-0.011	17.840	0.002	0.002	0.000	0.000	0.000	0.000
47	L	48	LEU	0	-0.071	-0.022	19.481	0.042	0.042	0.000	0.000	0.000	0.000
48	L	49	ILE	0	-0.013	-0.019	18.772	0.042	0.042	0.000	0.000	0.000	0.000
49	L	50	SER	0	-0.001	0.005	17.756	-0.066	-0.066	0.000	0.000	0.000	0.000
50	L	51	ARG	1	0.959	0.960	17.407	0.331	0.331	0.000	0.000	0.000	0.000
51	L	52	ASN	0	0.039	0.016	16.338	0.018	0.018	0.000	0.000	0.000	0.000
52	L	53	ASN	0	-0.017	-0.009	18.150	0.004	0.004	0.000	0.000	0.000	0.000
53	L	54	GLN	0	-0.037	-0.002	21.512	0.020	0.020	0.000	0.000	0.000	0.000
54	L	55	ARG	1	0.911	0.954	22.294	0.103	0.103	0.000	0.000	0.000	0.000
55	L	56	PRO	0	0.035	0.028	23.076	0.010	0.010	0.000	0.000	0.000	0.000
56	L	57	SER	0	0.033	-0.006	25.895	0.014	0.014	0.000	0.000	0.000	0.000
57	L	58	GLY	0	-0.009	-0.004	28.956	0.001	0.001	0.000	0.000	0.000	0.000
58	L	59	VAL	0	-0.064	-0.004	24.355	0.006	0.006	0.000	0.000	0.000	0.000
59	L	60	PRO	0	0.006	0.005	27.715	0.003	0.003	0.000	0.000	0.000	0.000
60	L	61	ASP	-1	-0.849	-0.946	28.661	-0.083	-0.083	0.000	0.000	0.000	0.000
61	L	62	ARG	1	0.756	0.870	29.452	0.085	0.085	0.000	0.000	0.000	0.000
62	L	63	PHE	0	-0.017	0.008	23.947	0.009	0.009	0.000	0.000	0.000	0.000
63	L	64	SER	0	-0.016	-0.017	24.550	0.001	0.001	0.000	0.000	0.000	0.000
64	L	65	GLY	0	0.034	0.023	20.607	0.005	0.005	0.000	0.000	0.000	0.000
65	L	66	SER	0	-0.045	-0.032	19.174	0.022	0.022	0.000	0.000	0.000	0.000
66	L	67	LYS	1	0.874	0.925	14.052	0.149	0.149	0.000	0.000	0.000	0.000
67	L	68	SER	0	-0.025	-0.009	16.476	-0.001	-0.001	0.000	0.000	0.000	0.000
68	L	69	GLY	0	0.054	0.039	16.122	0.048	0.048	0.000	0.000	0.000	0.000
69	L	70	THR	0	0.016	0.006	10.773	-0.091	-0.091	0.000	0.000	0.000	0.000
70	L	71	SER	0	-0.034	-0.019	11.268	0.101	0.101	0.000	0.000	0.000	0.000
71	L	72	ALA	0	0.042	0.006	13.582	-0.083	-0.083	0.000	0.000	0.000	0.000
72	L	73	SER	0	-0.039	-0.020	15.285	0.052	0.052	0.000	0.000	0.000	0.000
73	L	74	LEU	0	0.014	0.033	17.898	-0.035	-0.035	0.000	0.000	0.000	0.000
74	L	75	ALA	0	-0.013	-0.018	19.851	0.030	0.030	0.000	0.000	0.000	0.000
75	L	76	ILE	0	0.025	0.025	22.947	-0.018	-0.018	0.000	0.000	0.000	0.000
76	L	77	SER	0	0.003	-0.005	26.189	0.023	0.023	0.000	0.000	0.000	0.000
77	L	78	GLY	0	0.029	0.021	29.830	-0.008	-0.008	0.000	0.000	0.000	0.000
78	L	79	LEU	0	-0.030	-0.007	27.611	-0.011	-0.011	0.000	0.000	0.000	0.000
79	L	80	ARG	1	0.883	0.917	30.583	0.079	0.079	0.000	0.000	0.000	0.000
80	L	81	SER	0	0.064	0.021	30.761	-0.001	-0.001	0.000	0.000	0.000	0.000
81	L	82	GLU	-1	-0.857	-0.895	30.165	-0.096	-0.096	0.000	0.000	0.000	0.000
82	L	83	ASP	-1	-0.781	-0.882	26.714	-0.099	-0.099	0.000	0.000	0.000	0.000
83	L	84	GLU	-1	-0.812	-0.871	25.811	-0.057	-0.057	0.000	0.000	0.000	0.000
84	L	85	ALA	0	-0.004	-0.002	23.248	-0.011	-0.011	0.000	0.000	0.000	0.000
85	L	86	ASP	-1	-0.791	-0.859	18.528	-0.105	-0.105	0.000	0.000	0.000	0.000
86	L	87	TYR	0	-0.064	-0.044	18.061	-0.042	-0.042	0.000	0.000	0.000	0.000
87	L	88	TYR	0	0.014	0.010	12.835	0.052	0.052	0.000	0.000	0.000	0.000
88	L	90	ALA	0	0.014	0.000	9.336	-0.128	-0.128	0.000	0.000	0.000	0.000
89	L	91	ALA	0	0.022	0.003	8.180	0.409	0.409	0.000	0.000	0.000	0.000
90	L	92	TRP	0	0.034	0.045	6.979	-0.661	-0.661	0.000	0.000	0.000	0.000
91	L	93	ASP	-1	-0.817	-0.941	3.466	-1.828	-0.869	0.037	-0.474	-0.521	-0.003
92	L	94	ASP	-1	-0.829	-0.912	6.004	-0.984	-0.984	0.000	0.000	0.000	0.000
93	L	95	SER	0	-0.058	-0.038	6.932	0.310	0.310	0.000	0.000	0.000	0.000
94	L	96	PRO	0	-0.069	-0.011	1.982	-1.422	-0.334	2.582	-1.506	-2.164	0.000
95	L	97	PRO	0	-0.031	-0.026	4.027	-2.137	-1.870	-0.001	-0.082	-0.184	0.000
96	L	98	GLY	0	0.043	0.029	5.558	-0.075	-0.075	0.000	0.000	0.000	0.000
97	L	99	GLU	-1	-0.904	-0.954	6.020	-1.339	-1.339	0.000	0.000	0.000	0.000
98	L	100	ALA	0	0.005	0.010	3.563	-1.042	-0.812	0.007	-0.058	-0.178	0.000
99	L	101	PHE	0	0.010	-0.012	4.665	1.477	1.580	-0.001	-0.007	-0.095	0.000
100	L	102	GLY	0	0.020	0.008	6.605	-0.137	-0.137	0.000	0.000	0.000	0.000
101	L	103	GLY	0	-0.044	-0.021	9.168	-0.067	-0.067	0.000	0.000	0.000	0.000
102	L	104	GLY	0	-0.008	0.004	10.780	-0.014	-0.014	0.000	0.000	0.000	0.000
103	L	105	THR	0	-0.065	-0.051	14.180	0.086	0.086	0.000	0.000	0.000	0.000
104	L	106	LYS	1	0.864	0.908	17.598	0.052	0.052	0.000	0.000	0.000	0.000
105	L	107	LEU	0	-0.044	-0.016	20.945	0.035	0.035	0.000	0.000	0.000	0.000
106	L	108	THR	0	-0.004	-0.010	23.681	-0.013	-0.013	0.000	0.000	0.000	0.000
107	L	109	VAL	0	-0.005	0.000	26.892	0.012	0.012	0.000	0.000	0.000	0.000
108	L	110	LEU	0	0.003	0.000	29.873	0.000	0.000	0.000	0.000	0.000	0.000
109	L	111	GLY	0	0.011	-0.011	33.108	-0.007	-0.007	0.000	0.000	0.000	0.000
110	L	112	GLN	0	-0.007	0.009	36.248	0.002	0.002	0.000	0.000	0.000	0.000
111	L	113	PRO	0	0.001	0.008	37.472	0.005	0.005	0.000	0.000	0.000	0.000
112	L	114	LYS	1	0.806	0.887	34.673	-0.050	-0.050	0.000	0.000	0.000	0.000
113	L	115	ALA	0	0.000	0.014	37.761	0.000	0.000	0.000	0.000	0.000	0.000
114	L	116	ALA	0	0.013	-0.016	37.927	0.003	0.003	0.000	0.000	0.000	0.000
115	L	117	PRO	0	0.004	0.012	36.955	-0.003	-0.003	0.000	0.000	0.000	0.000
116	L	118	SER	0	0.020	0.006	39.195	0.002	0.002	0.000	0.000	0.000	0.000
117	L	119	VAL	0	-0.056	-0.031	39.181	-0.004	-0.004	0.000	0.000	0.000	0.000
118	L	120	THR	0	-0.006	0.008	41.321	0.000	0.000	0.000	0.000	0.000	0.000
119	L	121	LEU	0	-0.036	-0.022	41.241	-0.001	-0.001	0.000	0.000	0.000	0.000
120	L	122	PHE	0	0.002	-0.002	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
121	L	123	PRO	0	-0.013	-0.025	44.057	0.001	0.001	0.000	0.000	0.000	0.000
122	L	124	PRO	0	0.010	0.020	43.865	-0.002	-0.002	0.000	0.000	0.000	0.000
123	L	125	SER	0	-0.010	-0.010	45.311	0.000	0.000	0.000	0.000	0.000	0.000
124	L	126	SER	0	-0.017	-0.022	47.789	0.000	0.000	0.000	0.000	0.000	0.000
125	L	127	GLU	-1	-0.869	-0.922	49.781	-0.011	-0.011	0.000	0.000	0.000	0.000
126	L	128	GLU	-1	-0.777	-0.852	42.888	-0.005	-0.005	0.000	0.000	0.000	0.000
127	L	129	LEU	0	-0.015	-0.007	47.376	0.001	0.001	0.000	0.000	0.000	0.000
128	L	130	GLN	0	-0.098	-0.051	48.957	0.003	0.003	0.000	0.000	0.000	0.000
129	L	131	ALA	0	-0.006	-0.001	47.571	-0.001	-0.001	0.000	0.000	0.000	0.000
130	L	132	ASN	0	-0.046	-0.021	46.178	0.000	0.000	0.000	0.000	0.000	0.000
131	L	133	LYS	1	0.820	0.909	38.161	-0.006	-0.006	0.000	0.000	0.000	0.000
132	L	134	ALA	0	0.029	-0.015	42.729	0.000	0.000	0.000	0.000	0.000	0.000
133	L	135	THR	0	-0.050	-0.045	38.914	0.003	0.003	0.000	0.000	0.000	0.000
134	L	136	LEU	0	-0.009	0.001	39.930	0.000	0.000	0.000	0.000	0.000	0.000
135	L	137	VAL	0	0.016	0.012	39.134	-0.001	-0.001	0.000	0.000	0.000	0.000
136	L	138	CYS	0	-0.047	-0.014	37.376	0.002	0.002	0.000	0.000	0.000	0.000
137	L	139	LEU	0	0.026	0.011	37.436	-0.003	-0.003	0.000	0.000	0.000	0.000
138	L	140	ILE	0	0.017	0.003	34.221	0.005	0.005	0.000	0.000	0.000	0.000
139	L	141	SER	0	0.028	-0.011	37.084	-0.007	-0.007	0.000	0.000	0.000	0.000
140	L	142	ASP	-1	-0.781	-0.867	38.613	-0.013	-0.013	0.000	0.000	0.000	0.000
141	L	143	PHE	0	0.016	0.024	31.791	0.004	0.004	0.000	0.000	0.000	0.000
142	L	144	TYR	0	0.011	-0.002	32.566	-0.008	-0.008	0.000	0.000	0.000	0.000
143	L	145	PRO	0	0.046	0.003	30.401	0.005	0.005	0.000	0.000	0.000	0.000
144	L	146	GLY	0	0.021	0.001	29.985	0.004	0.004	0.000	0.000	0.000	0.000
145	L	147	ALA	0	-0.040	-0.024	27.827	-0.003	-0.003	0.000	0.000	0.000	0.000
146	L	148	VAL	0	-0.012	-0.009	29.156	0.003	0.003	0.000	0.000	0.000	0.000
147	L	149	THR	0	-0.006	0.004	27.591	0.000	0.000	0.000	0.000	0.000	0.000
148	L	150	VAL	0	0.018	0.033	30.434	0.006	0.006	0.000	0.000	0.000	0.000
149	L	164	GLU	-1	-0.824	-0.895	29.916	0.013	0.013	0.000	0.000	0.000	0.000
150	L	165	THR	0	-0.041	-0.034	28.705	0.000	0.000	0.000	0.000	0.000	0.000
151	L	166	THR	0	-0.037	-0.023	28.228	-0.006	-0.006	0.000	0.000	0.000	0.000
152	L	167	THR	0	0.037	0.010	24.450	0.007	0.007	0.000	0.000	0.000	0.000
153	L	168	PRO	0	-0.036	-0.020	27.013	-0.006	-0.006	0.000	0.000	0.000	0.000
154	L	169	SER	0	-0.024	-0.004	28.588	-0.014	-0.014	0.000	0.000	0.000	0.000
155	L	170	LYS	1	0.842	0.906	30.950	0.069	0.069	0.000	0.000	0.000	0.000
156	L	171	GLN	0	-0.012	-0.029	32.737	-0.004	-0.004	0.000	0.000	0.000	0.000
157	L	172	SER	0	0.048	0.007	36.482	-0.001	-0.001	0.000	0.000	0.000	0.000
158	L	173	ASN	0	-0.054	-0.018	38.828	-0.001	-0.001	0.000	0.000	0.000	0.000
159	L	174	ASN	0	-0.038	-0.026	36.892	0.002	0.002	0.000	0.000	0.000	0.000
160	L	175	LYS	1	0.822	0.938	36.023	0.022	0.022	0.000	0.000	0.000	0.000
161	L	176	TYR	0	-0.027	-0.017	29.389	-0.009	-0.009	0.000	0.000	0.000	0.000
162	L	177	ALA	0	0.007	0.012	33.904	0.006	0.006	0.000	0.000	0.000	0.000
163	L	178	ALA	0	0.001	-0.005	32.019	-0.004	-0.004	0.000	0.000	0.000	0.000
164	L	179	SER	0	0.006	0.012	32.990	0.001	0.001	0.000	0.000	0.000	0.000
165	L	180	SER	0	0.035	0.023	32.773	0.002	0.002	0.000	0.000	0.000	0.000
166	L	181	TYR	0	0.001	0.008	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
167	L	182	LEU	0	0.036	0.016	34.564	0.006	0.006	0.000	0.000	0.000	0.000
168	L	183	SER	0	-0.005	-0.023	34.781	-0.003	-0.003	0.000	0.000	0.000	0.000
169	L	184	LEU	0	-0.044	-0.014	36.943	0.002	0.002	0.000	0.000	0.000	0.000
170	L	185	THR	0	-0.015	-0.026	39.498	-0.003	-0.003	0.000	0.000	0.000	0.000
171	L	186	PRO	0	0.061	0.025	42.776	0.003	0.003	0.000	0.000	0.000	0.000
172	L	187	GLU	-1	-0.795	-0.884	45.643	0.019	0.019	0.000	0.000	0.000	0.000
173	L	188	GLN	0	-0.001	0.017	41.700	0.004	0.004	0.000	0.000	0.000	0.000
174	L	189	TRP	0	0.048	0.023	44.824	0.003	0.003	0.000	0.000	0.000	0.000
175	L	190	LYS	1	0.803	0.909	45.619	-0.021	-0.021	0.000	0.000	0.000	0.000
176	L	191	SER	0	0.001	-0.007	46.579	0.001	0.001	0.000	0.000	0.000	0.000
177	L	192	HIS	0	-0.016	0.005	44.029	0.002	0.002	0.000	0.000	0.000	0.000
178	L	193	ARG	1	0.850	0.913	48.094	-0.032	-0.032	0.000	0.000	0.000	0.000
179	L	194	SER	0	-0.011	-0.007	44.841	0.000	0.000	0.000	0.000	0.000	0.000
180	L	195	TYR	0	0.073	0.029	44.853	-0.003	-0.003	0.000	0.000	0.000	0.000
181	L	196	SER	0	0.000	0.000	41.203	0.003	0.003	0.000	0.000	0.000	0.000
182	L	197	CYS	0	0.029	0.010	40.294	-0.002	-0.002	0.000	0.000	0.000	0.000
183	L	198	GLN	0	-0.018	0.000	36.822	0.002	0.002	0.000	0.000	0.000	0.000
184	L	199	VAL	0	0.049	0.021	35.303	-0.002	-0.002	0.000	0.000	0.000	0.000
185	L	200	THR	0	-0.043	-0.017	32.572	0.003	0.003	0.000	0.000	0.000	0.000
186	L	201	HIS	1	0.856	0.912	32.751	-0.036	-0.036	0.000	0.000	0.000	0.000
187	L	202	GLU	-1	-0.814	-0.892	31.299	0.048	0.048	0.000	0.000	0.000	0.000
188	L	203	GLY	0	0.054	0.023	34.034	-0.002	-0.002	0.000	0.000	0.000	0.000
189	L	204	SER	0	-0.035	-0.001	37.257	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:2:SER)