FMO DATABASE

FMODB ID: 49K5N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1649372.2365
FMO2-HF: Nuclear repulsion	1578920.025409
FMO2-HF: Total energy	-70452.211091
FMO2-MP2: Total energy	-70658.119096

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.
-7.268	-2.531	0.533	-2.216	-3.055	-0.009

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 : -0.014 / q_NPA : -0.018

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	-0.022	-0.014	3.803	0.966	2.255	-0.027	-0.622	-0.640	0.000
4	L	5	THR	0	-0.050	-0.030	6.853	0.273	0.273	0.000	0.000	0.000	0.000
5	L	6	GLN	0	0.017	-0.016	9.784	-0.257	-0.257	0.000	0.000	0.000	0.000
6	L	7	PRO	0	-0.012	0.012	13.106	0.095	0.095	0.000	0.000	0.000	0.000
7	L	8	PRO	0	0.095	0.054	16.071	-0.070	-0.070	0.000	0.000	0.000	0.000
8	L	9	SER	0	-0.006	-0.004	17.110	-0.042	-0.042	0.000	0.000	0.000	0.000
9	L	10	ALA	0	0.003	0.004	20.689	0.017	0.017	0.000	0.000	0.000	0.000
10	L	11	SER	0	0.007	0.007	22.968	-0.010	-0.010	0.000	0.000	0.000	0.000
11	L	12	GLY	0	0.011	0.010	26.732	0.004	0.004	0.000	0.000	0.000	0.000
12	L	13	THR	0	-0.027	-0.025	29.686	-0.004	-0.004	0.000	0.000	0.000	0.000
13	L	14	PRO	0	0.017	-0.019	33.004	-0.003	-0.003	0.000	0.000	0.000	0.000
14	L	15	GLY	0	0.048	0.042	33.402	0.003	0.003	0.000	0.000	0.000	0.000
15	L	16	GLN	0	-0.010	0.024	30.668	0.000	0.000	0.000	0.000	0.000	0.000
16	L	17	ARG	1	0.923	0.945	26.259	0.040	0.040	0.000	0.000	0.000	0.000
17	L	18	VAL	0	0.006	0.018	24.668	0.015	0.015	0.000	0.000	0.000	0.000
18	L	19	THR	0	-0.036	-0.031	21.974	-0.016	-0.016	0.000	0.000	0.000	0.000
19	L	20	ILE	0	-0.013	0.000	16.755	0.028	0.028	0.000	0.000	0.000	0.000
20	L	21	SER	0	0.009	0.010	16.302	-0.045	-0.045	0.000	0.000	0.000	0.000
21	L	22	CYS	0	-0.055	-0.033	11.372	-0.001	-0.001	0.000	0.000	0.000	0.000
22	L	23	SER	0	0.010	0.005	10.246	-0.080	-0.080	0.000	0.000	0.000	0.000
23	L	24	GLY	0	0.094	0.034	7.313	-0.171	-0.171	0.000	0.000	0.000	0.000
24	L	25	SER	0	-0.048	-0.027	6.349	0.563	0.563	0.000	0.000	0.000	0.000
25	L	26	LEU	0	0.012	-0.013	8.214	-0.267	-0.267	0.000	0.000	0.000	0.000
26	L	27	SER	0	-0.005	0.009	6.297	0.061	0.061	0.000	0.000	0.000	0.000
27	L	28	ASN	0	0.089	0.056	4.179	0.079	0.159	-0.001	-0.011	-0.068	0.000
28	L	29	ILE	0	0.012	-0.003	7.338	0.104	0.104	0.000	0.000	0.000	0.000
29	L	30	GLY	0	-0.071	-0.050	10.406	0.056	0.056	0.000	0.000	0.000	0.000
30	L	31	LEU	0	-0.045	-0.005	11.421	0.091	0.091	0.000	0.000	0.000	0.000
31	L	32	ASN	0	-0.017	0.010	9.567	0.032	0.032	0.000	0.000	0.000	0.000
32	L	33	TYR	0	-0.033	-0.022	12.477	0.130	0.130	0.000	0.000	0.000	0.000
33	L	34	VAL	0	0.030	0.017	12.111	-0.110	-0.110	0.000	0.000	0.000	0.000
34	L	35	SER	0	-0.059	-0.020	12.885	0.095	0.095	0.000	0.000	0.000	0.000
35	L	36	TRP	0	0.018	0.002	13.789	-0.084	-0.084	0.000	0.000	0.000	0.000
36	L	37	TYR	0	0.014	-0.008	13.303	0.058	0.058	0.000	0.000	0.000	0.000
37	L	38	GLN	0	-0.005	-0.006	17.310	0.014	0.014	0.000	0.000	0.000	0.000
38	L	39	GLN	0	0.007	-0.014	17.918	-0.049	-0.049	0.000	0.000	0.000	0.000
39	L	40	LEU	0	0.029	0.020	20.761	0.029	0.029	0.000	0.000	0.000	0.000
40	L	41	PRO	0	0.046	0.018	23.758	-0.020	-0.020	0.000	0.000	0.000	0.000
41	L	42	GLY	0	0.011	0.019	24.145	0.010	0.010	0.000	0.000	0.000	0.000
42	L	43	THR	0	-0.074	-0.039	24.003	-0.006	-0.006	0.000	0.000	0.000	0.000
43	L	44	ALA	0	0.037	0.017	20.797	-0.017	-0.017	0.000	0.000	0.000	0.000
44	L	45	PRO	0	-0.004	0.003	16.507	0.031	0.031	0.000	0.000	0.000	0.000
45	L	46	LYS	1	0.958	0.988	19.353	0.244	0.244	0.000	0.000	0.000	0.000
46	L	47	LEU	0	-0.010	-0.017	17.684	-0.011	-0.011	0.000	0.000	0.000	0.000
47	L	48	LEU	0	-0.067	-0.014	19.428	0.046	0.046	0.000	0.000	0.000	0.000
48	L	49	ILE	0	-0.009	-0.020	18.602	0.040	0.040	0.000	0.000	0.000	0.000
49	L	50	SER	0	0.018	0.018	17.783	-0.075	-0.075	0.000	0.000	0.000	0.000
50	L	51	ARG	1	0.974	0.972	17.271	0.415	0.415	0.000	0.000	0.000	0.000
51	L	52	ASN	0	0.038	0.024	16.544	0.012	0.012	0.000	0.000	0.000	0.000
52	L	53	ASN	0	-0.026	-0.019	18.293	0.005	0.005	0.000	0.000	0.000	0.000
53	L	54	GLN	0	-0.043	-0.004	21.407	0.035	0.035	0.000	0.000	0.000	0.000
54	L	55	ARG	1	0.913	0.962	22.364	0.154	0.154	0.000	0.000	0.000	0.000
55	L	56	PRO	0	0.020	0.024	23.223	0.015	0.015	0.000	0.000	0.000	0.000
56	L	57	SER	0	0.026	-0.010	26.078	0.014	0.014	0.000	0.000	0.000	0.000
57	L	58	GLY	0	0.029	0.018	29.207	-0.004	-0.004	0.000	0.000	0.000	0.000
58	L	59	VAL	0	-0.083	-0.020	24.321	0.009	0.009	0.000	0.000	0.000	0.000
59	L	60	PRO	0	-0.001	0.003	27.676	0.005	0.005	0.000	0.000	0.000	0.000
60	L	61	ASP	-1	-0.894	-0.970	28.503	-0.125	-0.125	0.000	0.000	0.000	0.000
61	L	62	ARG	1	0.777	0.889	29.565	0.120	0.120	0.000	0.000	0.000	0.000
62	L	63	PHE	0	0.008	0.001	23.902	0.005	0.005	0.000	0.000	0.000	0.000
63	L	64	SER	0	-0.010	-0.016	24.341	0.000	0.000	0.000	0.000	0.000	0.000
64	L	65	GLY	0	0.002	0.022	20.287	0.013	0.013	0.000	0.000	0.000	0.000
65	L	66	SER	0	-0.029	-0.022	19.562	0.018	0.018	0.000	0.000	0.000	0.000
66	L	67	LYS	1	0.874	0.924	14.247	0.367	0.367	0.000	0.000	0.000	0.000
67	L	68	SER	0	-0.005	0.005	17.074	0.003	0.003	0.000	0.000	0.000	0.000
68	L	69	GLY	0	0.020	0.020	16.319	0.043	0.043	0.000	0.000	0.000	0.000
69	L	70	THR	0	0.012	-0.005	10.913	-0.085	-0.085	0.000	0.000	0.000	0.000
70	L	71	SER	0	-0.030	-0.003	11.484	0.074	0.074	0.000	0.000	0.000	0.000
71	L	72	ALA	0	0.018	-0.003	13.552	-0.051	-0.051	0.000	0.000	0.000	0.000
72	L	73	SER	0	-0.031	-0.021	15.361	0.046	0.046	0.000	0.000	0.000	0.000
73	L	74	LEU	0	0.022	0.018	18.018	-0.039	-0.039	0.000	0.000	0.000	0.000
74	L	75	ALA	0	-0.028	-0.009	19.986	0.031	0.031	0.000	0.000	0.000	0.000
75	L	76	ILE	0	0.037	0.013	22.777	-0.020	-0.020	0.000	0.000	0.000	0.000
76	L	77	SER	0	0.001	0.000	26.149	0.023	0.023	0.000	0.000	0.000	0.000
77	L	78	GLY	0	0.034	0.022	29.667	-0.007	-0.007	0.000	0.000	0.000	0.000
78	L	79	LEU	0	-0.045	-0.006	27.516	-0.010	-0.010	0.000	0.000	0.000	0.000
79	L	80	ARG	1	0.918	0.946	30.369	0.107	0.107	0.000	0.000	0.000	0.000
80	L	81	SER	0	0.030	0.005	30.564	-0.002	-0.002	0.000	0.000	0.000	0.000
81	L	82	GLU	-1	-0.844	-0.906	30.253	-0.116	-0.116	0.000	0.000	0.000	0.000
82	L	83	ASP	-1	-0.784	-0.885	26.580	-0.135	-0.135	0.000	0.000	0.000	0.000
83	L	84	GLU	-1	-0.860	-0.915	25.512	-0.078	-0.078	0.000	0.000	0.000	0.000
84	L	85	ALA	0	-0.005	-0.003	22.848	-0.008	-0.008	0.000	0.000	0.000	0.000
85	L	86	ASP	-1	-0.807	-0.873	18.109	-0.138	-0.138	0.000	0.000	0.000	0.000
86	L	87	TYR	0	-0.073	-0.061	17.848	-0.048	-0.048	0.000	0.000	0.000	0.000
87	L	88	TYR	0	0.036	0.042	12.618	0.048	0.048	0.000	0.000	0.000	0.000
88	L	90	ALA	0	0.026	0.000	9.158	-0.140	-0.140	0.000	0.000	0.000	0.000
89	L	91	ALA	0	0.020	-0.001	8.019	0.439	0.439	0.000	0.000	0.000	0.000
90	L	92	TRP	0	0.034	0.049	6.830	-0.706	-0.706	0.000	0.000	0.000	0.000
91	L	93	ASP	-1	-0.818	-0.943	3.044	-4.418	-2.824	0.143	-0.890	-0.847	-0.009
92	L	94	ASP	-1	-0.853	-0.916	5.834	-0.951	-0.951	0.000	0.000	0.000	0.000
93	L	95	SER	0	-0.028	-0.034	6.792	-0.031	-0.031	0.000	0.000	0.000	0.000
94	L	96	PRO	0	-0.077	-0.013	2.471	-0.640	0.647	0.415	-0.615	-1.088	0.000
95	L	97	PRO	0	0.003	-0.010	4.316	-1.808	-1.651	-0.001	-0.019	-0.137	0.000
96	L	98	GLY	0	0.013	0.014	5.531	-0.046	-0.046	0.000	0.000	0.000	0.000
97	L	99	GLU	-1	-0.914	-0.952	5.905	-1.772	-1.772	0.000	0.000	0.000	0.000
98	L	100	ALA	0	-0.001	0.001	3.539	-1.251	-1.019	0.005	-0.052	-0.185	0.000
99	L	101	PHE	0	0.017	-0.005	4.610	1.513	1.611	-0.001	-0.007	-0.090	0.000
100	L	102	GLY	0	0.033	0.033	6.595	-0.091	-0.091	0.000	0.000	0.000	0.000
101	L	103	GLY	0	-0.036	-0.016	9.237	-0.027	-0.027	0.000	0.000	0.000	0.000
102	L	104	GLY	0	0.006	0.003	10.647	-0.032	-0.032	0.000	0.000	0.000	0.000
103	L	105	THR	0	-0.067	-0.040	14.055	0.082	0.082	0.000	0.000	0.000	0.000
104	L	106	LYS	1	0.869	0.907	17.242	0.064	0.064	0.000	0.000	0.000	0.000
105	L	107	LEU	0	-0.042	-0.019	20.578	0.033	0.033	0.000	0.000	0.000	0.000
106	L	108	THR	0	-0.041	-0.029	23.317	-0.007	-0.007	0.000	0.000	0.000	0.000
107	L	109	VAL	0	-0.005	-0.010	26.677	0.011	0.011	0.000	0.000	0.000	0.000
108	L	110	LEU	0	0.028	0.003	29.824	0.000	0.000	0.000	0.000	0.000	0.000
109	L	111	GLY	0	0.003	0.003	32.806	-0.007	-0.007	0.000	0.000	0.000	0.000
110	L	112	GLN	0	-0.036	-0.013	35.915	0.004	0.004	0.000	0.000	0.000	0.000
111	L	113	PRO	0	0.006	0.011	37.341	0.005	0.005	0.000	0.000	0.000	0.000
112	L	114	LYS	1	0.824	0.902	34.609	-0.046	-0.046	0.000	0.000	0.000	0.000
113	L	115	ALA	0	-0.012	0.004	37.754	0.000	0.000	0.000	0.000	0.000	0.000
114	L	116	ALA	0	-0.009	-0.023	37.898	0.003	0.003	0.000	0.000	0.000	0.000
115	L	117	PRO	0	-0.018	0.010	36.419	-0.003	-0.003	0.000	0.000	0.000	0.000
116	L	118	SER	0	-0.004	-0.012	38.922	0.003	0.003	0.000	0.000	0.000	0.000
117	L	119	VAL	0	-0.035	-0.017	39.021	-0.003	-0.003	0.000	0.000	0.000	0.000
118	L	120	THR	0	-0.001	0.005	41.172	-0.001	-0.001	0.000	0.000	0.000	0.000
119	L	121	LEU	0	-0.033	-0.020	40.636	-0.001	-0.001	0.000	0.000	0.000	0.000
120	L	122	PHE	0	0.002	-0.006	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
121	L	123	PRO	0	-0.019	-0.024	43.731	0.002	0.002	0.000	0.000	0.000	0.000
122	L	124	PRO	0	0.010	0.014	43.693	-0.003	-0.003	0.000	0.000	0.000	0.000
123	L	125	SER	0	0.010	0.004	45.045	-0.001	-0.001	0.000	0.000	0.000	0.000
124	L	126	SER	0	0.004	-0.006	47.546	0.001	0.001	0.000	0.000	0.000	0.000
125	L	127	GLU	-1	-0.870	-0.923	49.455	0.000	0.000	0.000	0.000	0.000	0.000
126	L	128	GLU	-1	-0.787	-0.863	42.448	0.010	0.010	0.000	0.000	0.000	0.000
127	L	129	LEU	0	-0.031	-0.017	47.014	0.002	0.002	0.000	0.000	0.000	0.000
128	L	130	GLN	0	-0.114	-0.053	48.538	0.003	0.003	0.000	0.000	0.000	0.000
129	L	131	ALA	0	-0.009	-0.010	46.899	-0.001	-0.001	0.000	0.000	0.000	0.000
130	L	132	ASN	0	-0.047	-0.025	45.443	0.000	0.000	0.000	0.000	0.000	0.000
131	L	133	LYS	1	0.870	0.930	38.025	-0.026	-0.026	0.000	0.000	0.000	0.000
132	L	134	ALA	0	0.021	-0.010	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
133	L	135	THR	0	-0.084	-0.051	38.416	0.004	0.004	0.000	0.000	0.000	0.000
134	L	136	LEU	0	-0.005	0.001	39.404	-0.002	-0.002	0.000	0.000	0.000	0.000
135	L	137	VAL	0	0.033	0.014	38.584	-0.001	-0.001	0.000	0.000	0.000	0.000
136	L	138	CYS	0	-0.038	-0.003	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000
137	L	139	LEU	0	0.027	0.013	36.981	-0.001	-0.001	0.000	0.000	0.000	0.000
138	L	140	ILE	0	0.000	-0.010	33.577	0.003	0.003	0.000	0.000	0.000	0.000
139	L	141	SER	0	0.041	0.005	36.740	-0.008	-0.008	0.000	0.000	0.000	0.000
140	L	142	ASP	-1	-0.800	-0.881	38.187	-0.013	-0.013	0.000	0.000	0.000	0.000
141	L	143	PHE	0	0.012	0.015	31.583	0.005	0.005	0.000	0.000	0.000	0.000
142	L	144	TYR	0	0.002	0.015	32.601	-0.007	-0.007	0.000	0.000	0.000	0.000
143	L	145	PRO	0	0.037	-0.004	30.060	0.004	0.004	0.000	0.000	0.000	0.000
144	L	146	GLY	0	0.034	-0.005	29.962	0.007	0.007	0.000	0.000	0.000	0.000
145	L	147	ALA	0	-0.043	-0.024	27.757	-0.001	-0.001	0.000	0.000	0.000	0.000
146	L	148	VAL	0	-0.013	0.001	28.999	0.005	0.005	0.000	0.000	0.000	0.000
147	L	149	THR	0	-0.003	0.018	27.237	0.001	0.001	0.000	0.000	0.000	0.000
148	L	150	VAL	0	0.032	0.030	29.997	0.004	0.004	0.000	0.000	0.000	0.000
149	L	164	GLU	-1	-0.910	-0.960	28.897	0.040	0.040	0.000	0.000	0.000	0.000
150	L	165	THR	0	-0.055	-0.025	28.366	-0.001	-0.001	0.000	0.000	0.000	0.000
151	L	166	THR	0	0.000	0.015	27.619	0.003	0.003	0.000	0.000	0.000	0.000
152	L	167	THR	0	0.039	0.019	23.766	0.008	0.008	0.000	0.000	0.000	0.000
153	L	168	PRO	0	-0.031	-0.032	26.577	-0.007	-0.007	0.000	0.000	0.000	0.000
154	L	169	SER	0	-0.021	-0.006	28.615	-0.014	-0.014	0.000	0.000	0.000	0.000
155	L	170	LYS	1	0.877	0.936	30.736	0.083	0.083	0.000	0.000	0.000	0.000
156	L	171	GLN	0	-0.030	-0.030	32.502	-0.004	-0.004	0.000	0.000	0.000	0.000
157	L	172	SER	0	0.051	0.012	36.101	-0.003	-0.003	0.000	0.000	0.000	0.000
158	L	173	ASN	0	-0.032	-0.017	38.675	-0.002	-0.002	0.000	0.000	0.000	0.000
159	L	174	ASN	0	-0.032	-0.020	36.354	0.000	0.000	0.000	0.000	0.000	0.000
160	L	175	LYS	1	0.839	0.948	35.953	0.025	0.025	0.000	0.000	0.000	0.000
161	L	176	TYR	0	-0.003	0.003	29.347	-0.010	-0.010	0.000	0.000	0.000	0.000
162	L	177	ALA	0	0.019	0.010	33.478	0.006	0.006	0.000	0.000	0.000	0.000
163	L	178	ALA	0	-0.014	-0.013	31.709	-0.003	-0.003	0.000	0.000	0.000	0.000
164	L	179	SER	0	0.021	0.016	32.534	-0.003	-0.003	0.000	0.000	0.000	0.000
165	L	180	SER	0	-0.044	-0.025	32.269	0.002	0.002	0.000	0.000	0.000	0.000
166	L	181	TYR	0	0.036	0.016	33.176	-0.003	-0.003	0.000	0.000	0.000	0.000
167	L	182	LEU	0	0.028	0.013	33.977	0.007	0.007	0.000	0.000	0.000	0.000
168	L	183	SER	0	0.053	0.022	34.974	-0.006	-0.006	0.000	0.000	0.000	0.000
169	L	184	LEU	0	-0.025	-0.010	36.765	0.007	0.007	0.000	0.000	0.000	0.000
170	L	185	THR	0	-0.016	-0.022	39.437	-0.003	-0.003	0.000	0.000	0.000	0.000
171	L	186	PRO	0	0.082	0.034	42.543	0.002	0.002	0.000	0.000	0.000	0.000
172	L	187	GLU	-1	-0.820	-0.903	45.419	0.035	0.035	0.000	0.000	0.000	0.000
173	L	188	GLN	0	-0.013	0.003	41.700	0.003	0.003	0.000	0.000	0.000	0.000
174	L	189	TRP	0	0.067	0.040	44.660	0.003	0.003	0.000	0.000	0.000	0.000
175	L	190	LYS	1	0.808	0.909	45.595	-0.033	-0.033	0.000	0.000	0.000	0.000
176	L	191	SER	0	0.011	0.012	46.154	0.000	0.000	0.000	0.000	0.000	0.000
177	L	192	HIS	0	-0.018	-0.010	44.059	0.001	0.001	0.000	0.000	0.000	0.000
178	L	193	ARG	1	0.867	0.927	47.889	-0.043	-0.043	0.000	0.000	0.000	0.000
179	L	194	SER	0	-0.010	-0.008	44.551	0.001	0.001	0.000	0.000	0.000	0.000
180	L	195	TYR	0	0.057	0.031	44.559	-0.003	-0.003	0.000	0.000	0.000	0.000
181	L	196	SER	0	0.002	0.001	41.009	0.002	0.002	0.000	0.000	0.000	0.000
182	L	197	CYS	0	0.019	0.008	40.117	-0.001	-0.001	0.000	0.000	0.000	0.000
183	L	198	GLN	0	-0.011	-0.001	36.251	0.001	0.001	0.000	0.000	0.000	0.000
184	L	199	VAL	0	0.056	0.011	34.796	-0.003	-0.003	0.000	0.000	0.000	0.000
185	L	200	THR	0	-0.052	-0.019	32.463	0.003	0.003	0.000	0.000	0.000	0.000
186	L	201	HIS	1	0.875	0.930	32.582	-0.035	-0.035	0.000	0.000	0.000	0.000
187	L	202	GLU	-1	-0.820	-0.894	31.303	0.044	0.044	0.000	0.000	0.000	0.000
188	L	203	GLY	0	0.053	0.031	33.988	-0.004	-0.004	0.000	0.000	0.000	0.000
189	L	204	SER	0	-0.045	-0.020	36.843	-0.005	-0.005	0.000	0.000	0.000	0.000

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