FMO DATABASE

FMODB ID: K9ZJ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1647831.026381
FMO2-HF: Nuclear repulsion	1577379.445879
FMO2-HF: Total energy	-70451.580502
FMO2-MP2: Total energy	-70657.468373

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.
-11.298	-6.2	1.196	-2.825	-3.47	-0.003

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 : -0.011 / q_NPA : -0.006

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	-0.027	-0.022	3.803	-1.144	0.505	-0.031	-0.855	-0.763	0.003
4	L	5	THR	0	-0.044	-0.023	6.862	0.552	0.552	0.000	0.000	0.000	0.000
5	L	6	GLN	0	0.008	-0.037	9.810	-0.225	-0.225	0.000	0.000	0.000	0.000
6	L	7	PRO	0	-0.012	0.012	13.126	0.104	0.104	0.000	0.000	0.000	0.000
7	L	8	PRO	0	0.093	0.052	15.832	-0.033	-0.033	0.000	0.000	0.000	0.000
8	L	9	SER	0	-0.038	-0.020	17.176	-0.016	-0.016	0.000	0.000	0.000	0.000
9	L	10	ALA	0	0.038	0.021	20.689	-0.013	-0.013	0.000	0.000	0.000	0.000
10	L	11	SER	0	0.002	0.008	22.968	0.007	0.007	0.000	0.000	0.000	0.000
11	L	12	GLY	0	0.017	0.012	26.732	-0.009	-0.009	0.000	0.000	0.000	0.000
12	L	13	THR	0	-0.023	-0.013	29.686	0.005	0.005	0.000	0.000	0.000	0.000
13	L	14	PRO	0	0.015	-0.017	33.004	-0.007	-0.007	0.000	0.000	0.000	0.000
14	L	15	GLY	0	0.047	0.042	33.414	0.003	0.003	0.000	0.000	0.000	0.000
15	L	16	GLN	0	-0.018	0.008	30.289	0.002	0.002	0.000	0.000	0.000	0.000
16	L	17	ARG	1	0.932	0.952	26.010	0.139	0.139	0.000	0.000	0.000	0.000
17	L	18	VAL	0	0.004	0.017	24.666	0.008	0.008	0.000	0.000	0.000	0.000
18	L	19	THR	0	-0.047	-0.038	22.015	-0.016	-0.016	0.000	0.000	0.000	0.000
19	L	20	ILE	0	0.000	0.006	16.713	0.027	0.027	0.000	0.000	0.000	0.000
20	L	21	SER	0	-0.014	-0.002	16.442	-0.044	-0.044	0.000	0.000	0.000	0.000
21	L	22	CYS	0	-0.049	-0.030	11.181	-0.032	-0.032	0.000	0.000	0.000	0.000
22	L	23	SER	0	-0.004	-0.002	10.472	-0.115	-0.115	0.000	0.000	0.000	0.000
23	L	24	GLY	0	0.117	0.039	7.322	-0.142	-0.142	0.000	0.000	0.000	0.000
24	L	25	SER	0	-0.057	-0.035	6.418	0.278	0.278	0.000	0.000	0.000	0.000
25	L	26	LEU	0	0.014	-0.011	8.212	-0.125	-0.125	0.000	0.000	0.000	0.000
26	L	27	SER	0	-0.007	0.004	6.258	0.240	0.240	0.000	0.000	0.000	0.000
27	L	28	ASN	0	0.132	0.116	4.528	0.641	0.698	-0.001	-0.004	-0.052	0.000
28	L	29	ILE	0	0.023	-0.011	7.502	0.432	0.432	0.000	0.000	0.000	0.000
29	L	30	GLY	0	-0.086	-0.056	10.376	0.212	0.212	0.000	0.000	0.000	0.000
30	L	31	LEU	0	-0.053	-0.007	11.600	0.215	0.215	0.000	0.000	0.000	0.000
31	L	32	ASN	0	0.015	0.026	9.852	0.221	0.221	0.000	0.000	0.000	0.000
32	L	33	TYR	0	-0.070	-0.038	12.561	0.119	0.119	0.000	0.000	0.000	0.000
33	L	34	VAL	0	0.041	0.019	12.338	-0.123	-0.123	0.000	0.000	0.000	0.000
34	L	35	SER	0	-0.064	-0.025	12.648	0.158	0.158	0.000	0.000	0.000	0.000
35	L	36	TRP	0	0.035	0.010	13.601	-0.066	-0.066	0.000	0.000	0.000	0.000
36	L	37	TYR	0	0.016	-0.008	12.669	0.092	0.092	0.000	0.000	0.000	0.000
37	L	38	GLN	0	0.010	0.012	17.086	0.013	0.013	0.000	0.000	0.000	0.000
38	L	39	GLN	0	0.017	-0.003	18.103	-0.013	-0.013	0.000	0.000	0.000	0.000
39	L	40	LEU	0	0.032	0.025	20.918	0.024	0.024	0.000	0.000	0.000	0.000
40	L	41	PRO	0	0.030	0.029	23.881	0.003	0.003	0.000	0.000	0.000	0.000
41	L	42	GLY	0	0.010	0.018	24.228	-0.001	-0.001	0.000	0.000	0.000	0.000
42	L	43	THR	0	-0.071	-0.058	24.103	-0.011	-0.011	0.000	0.000	0.000	0.000
43	L	44	ALA	0	0.030	0.007	20.939	0.006	0.006	0.000	0.000	0.000	0.000
44	L	45	PRO	0	-0.007	-0.001	16.706	0.000	0.000	0.000	0.000	0.000	0.000
45	L	46	LYS	1	0.986	0.996	19.532	0.167	0.167	0.000	0.000	0.000	0.000
46	L	47	LEU	0	-0.017	-0.017	17.493	-0.017	-0.017	0.000	0.000	0.000	0.000
47	L	48	LEU	0	-0.065	-0.014	19.190	0.033	0.033	0.000	0.000	0.000	0.000
48	L	49	ILE	0	-0.013	-0.016	18.427	0.022	0.022	0.000	0.000	0.000	0.000
49	L	50	SER	0	0.025	0.016	17.635	-0.060	-0.060	0.000	0.000	0.000	0.000
50	L	51	ARG	1	0.983	0.974	17.158	0.455	0.455	0.000	0.000	0.000	0.000
51	L	52	ASN	0	0.037	0.027	16.438	-0.010	-0.010	0.000	0.000	0.000	0.000
52	L	53	ASN	0	-0.034	-0.032	18.245	0.014	0.014	0.000	0.000	0.000	0.000
53	L	54	GLN	0	-0.023	0.013	21.315	0.057	0.057	0.000	0.000	0.000	0.000
54	L	55	ARG	1	0.914	0.962	22.223	0.192	0.192	0.000	0.000	0.000	0.000
55	L	56	PRO	0	0.021	0.027	23.010	0.013	0.013	0.000	0.000	0.000	0.000
56	L	57	SER	0	0.031	-0.010	25.891	0.010	0.010	0.000	0.000	0.000	0.000
57	L	58	GLY	0	0.020	0.013	28.972	0.006	0.006	0.000	0.000	0.000	0.000
58	L	59	VAL	0	-0.095	-0.023	24.091	0.012	0.012	0.000	0.000	0.000	0.000
59	L	60	PRO	0	-0.005	-0.001	27.462	-0.002	-0.002	0.000	0.000	0.000	0.000
60	L	61	ASP	-1	-0.903	-0.973	28.325	-0.150	-0.150	0.000	0.000	0.000	0.000
61	L	62	ARG	1	0.811	0.915	29.232	0.111	0.111	0.000	0.000	0.000	0.000
62	L	63	PHE	0	0.004	0.004	23.777	-0.004	-0.004	0.000	0.000	0.000	0.000
63	L	64	SER	0	-0.016	-0.017	24.394	0.000	0.000	0.000	0.000	0.000	0.000
64	L	65	GLY	0	0.018	0.023	20.185	0.006	0.006	0.000	0.000	0.000	0.000
65	L	66	SER	0	-0.026	-0.019	19.540	0.014	0.014	0.000	0.000	0.000	0.000
66	L	67	LYS	1	0.907	0.940	14.495	0.796	0.796	0.000	0.000	0.000	0.000
67	L	68	SER	0	-0.037	-0.008	17.055	0.031	0.031	0.000	0.000	0.000	0.000
68	L	69	GLY	0	0.050	0.034	16.308	0.017	0.017	0.000	0.000	0.000	0.000
69	L	70	THR	0	0.003	-0.007	10.909	-0.044	-0.044	0.000	0.000	0.000	0.000
70	L	71	SER	0	-0.023	-0.003	11.484	-0.002	-0.002	0.000	0.000	0.000	0.000
71	L	72	ALA	0	0.011	-0.004	13.550	0.008	0.008	0.000	0.000	0.000	0.000
72	L	73	SER	0	-0.036	-0.023	15.352	0.049	0.049	0.000	0.000	0.000	0.000
73	L	74	LEU	0	0.025	0.023	18.014	-0.023	-0.023	0.000	0.000	0.000	0.000
74	L	75	ALA	0	-0.043	-0.021	19.979	0.036	0.036	0.000	0.000	0.000	0.000
75	L	76	ILE	0	0.046	0.020	22.994	-0.010	-0.010	0.000	0.000	0.000	0.000
76	L	77	SER	0	-0.012	-0.003	26.144	0.021	0.021	0.000	0.000	0.000	0.000
77	L	78	GLY	0	0.030	0.017	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
78	L	79	LEU	0	-0.049	-0.010	27.347	-0.004	-0.004	0.000	0.000	0.000	0.000
79	L	80	ARG	1	0.958	0.968	30.383	0.098	0.098	0.000	0.000	0.000	0.000
80	L	81	SER	0	0.016	0.000	30.564	-0.003	-0.003	0.000	0.000	0.000	0.000
81	L	82	GLU	-1	-0.863	-0.928	30.161	-0.085	-0.085	0.000	0.000	0.000	0.000
82	L	83	ASP	-1	-0.813	-0.908	26.602	-0.114	-0.114	0.000	0.000	0.000	0.000
83	L	84	GLU	-1	-0.935	-0.971	25.512	-0.018	-0.018	0.000	0.000	0.000	0.000
84	L	85	ALA	0	-0.020	-0.014	22.849	0.004	0.004	0.000	0.000	0.000	0.000
85	L	86	ASP	-1	-0.887	-0.926	18.105	0.016	0.016	0.000	0.000	0.000	0.000
86	L	87	TYR	0	-0.056	-0.050	17.848	-0.045	-0.045	0.000	0.000	0.000	0.000
87	L	88	TYR	0	0.022	0.036	12.424	0.028	0.028	0.000	0.000	0.000	0.000
88	L	90	ALA	0	0.034	0.002	8.949	-0.062	-0.062	0.000	0.000	0.000	0.000
89	L	91	ALA	0	0.008	-0.006	7.848	0.342	0.342	0.000	0.000	0.000	0.000
90	L	92	TRP	0	0.028	0.046	6.741	-0.635	-0.635	0.000	0.000	0.000	0.000
91	L	93	ASP	-1	-0.867	-0.973	3.239	-10.774	-8.972	0.076	-1.014	-0.864	-0.008
92	L	94	ASP	-1	-0.865	-0.929	5.958	-1.139	-1.139	0.000	0.000	0.000	0.000
93	L	95	SER	0	-0.055	-0.046	5.969	0.351	0.351	0.000	0.000	0.000	0.000
94	L	96	PRO	0	-0.063	-0.021	2.113	0.254	1.341	1.148	-0.859	-1.376	0.002
95	L	97	PRO	0	0.000	-0.002	4.204	-1.681	-1.527	-0.001	-0.030	-0.123	0.000
96	L	98	GLY	0	0.016	0.016	5.524	0.667	0.667	0.000	0.000	0.000	0.000
97	L	99	GLU	-1	-0.921	-0.953	5.793	-2.211	-2.211	0.000	0.000	0.000	0.000
98	L	100	ALA	0	-0.001	0.000	3.532	-0.748	-0.493	0.006	-0.054	-0.207	0.000
99	L	101	PHE	0	0.013	-0.005	4.393	1.227	1.321	-0.001	-0.009	-0.085	0.000
100	L	102	GLY	0	0.035	0.032	6.595	-0.084	-0.084	0.000	0.000	0.000	0.000
101	L	103	GLY	0	-0.040	-0.018	9.237	0.154	0.154	0.000	0.000	0.000	0.000
102	L	104	GLY	0	0.011	0.009	10.763	0.024	0.024	0.000	0.000	0.000	0.000
103	L	105	THR	0	-0.069	-0.031	14.055	0.027	0.027	0.000	0.000	0.000	0.000
104	L	106	LYS	1	0.958	0.979	17.242	-0.082	-0.082	0.000	0.000	0.000	0.000
105	L	107	LEU	0	-0.040	-0.020	20.578	0.010	0.010	0.000	0.000	0.000	0.000
106	L	108	THR	0	-0.036	-0.026	23.317	0.007	0.007	0.000	0.000	0.000	0.000
107	L	109	VAL	0	-0.016	-0.010	26.677	-0.003	-0.003	0.000	0.000	0.000	0.000
108	L	110	LEU	0	0.026	0.010	29.824	0.006	0.006	0.000	0.000	0.000	0.000
109	L	111	GLY	0	0.008	0.000	32.806	-0.003	-0.003	0.000	0.000	0.000	0.000
110	L	112	GLN	0	-0.035	-0.015	35.870	0.002	0.002	0.000	0.000	0.000	0.000
111	L	113	PRO	0	0.001	0.010	37.345	0.002	0.002	0.000	0.000	0.000	0.000
112	L	114	LYS	1	0.827	0.908	35.124	-0.047	-0.047	0.000	0.000	0.000	0.000
113	L	115	ALA	0	-0.028	-0.010	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
114	L	116	ALA	0	-0.012	-0.022	38.248	0.004	0.004	0.000	0.000	0.000	0.000
115	L	117	PRO	0	-0.016	0.009	36.857	-0.003	-0.003	0.000	0.000	0.000	0.000
116	L	118	SER	0	0.001	-0.007	39.382	0.000	0.000	0.000	0.000	0.000	0.000
117	L	119	VAL	0	-0.029	-0.015	39.455	0.001	0.001	0.000	0.000	0.000	0.000
118	L	120	THR	0	0.005	0.007	41.762	-0.005	-0.005	0.000	0.000	0.000	0.000
119	L	121	LEU	0	-0.040	-0.020	41.321	0.003	0.003	0.000	0.000	0.000	0.000
120	L	122	PHE	0	-0.006	-0.006	43.478	-0.004	-0.004	0.000	0.000	0.000	0.000
121	L	123	PRO	0	-0.020	-0.027	44.451	0.005	0.005	0.000	0.000	0.000	0.000
122	L	124	PRO	0	0.042	0.019	44.761	-0.002	-0.002	0.000	0.000	0.000	0.000
123	L	125	SER	0	0.022	0.033	46.037	-0.005	-0.005	0.000	0.000	0.000	0.000
124	L	126	SER	0	0.010	-0.006	48.349	0.001	0.001	0.000	0.000	0.000	0.000
125	L	127	GLU	-1	-0.866	-0.917	50.354	0.054	0.054	0.000	0.000	0.000	0.000
126	L	128	GLU	-1	-0.813	-0.878	43.219	0.085	0.085	0.000	0.000	0.000	0.000
127	L	129	LEU	0	-0.036	-0.021	47.866	0.002	0.002	0.000	0.000	0.000	0.000
128	L	130	GLN	0	-0.114	-0.051	49.363	0.000	0.000	0.000	0.000	0.000	0.000
129	L	131	ALA	0	-0.011	-0.011	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
130	L	132	ASN	0	-0.034	-0.021	46.054	0.002	0.002	0.000	0.000	0.000	0.000
131	L	133	LYS	1	0.855	0.924	38.926	-0.106	-0.106	0.000	0.000	0.000	0.000
132	L	134	ALA	0	0.022	-0.010	43.305	-0.005	-0.005	0.000	0.000	0.000	0.000
133	L	135	THR	0	-0.084	-0.065	38.964	0.003	0.003	0.000	0.000	0.000	0.000
134	L	136	LEU	0	-0.016	-0.004	40.161	-0.006	-0.006	0.000	0.000	0.000	0.000
135	L	137	VAL	0	0.034	0.017	39.334	0.005	0.005	0.000	0.000	0.000	0.000
136	L	138	CYS	0	-0.025	-0.005	37.649	-0.008	-0.008	0.000	0.000	0.000	0.000
137	L	139	LEU	0	0.018	0.008	37.655	0.005	0.005	0.000	0.000	0.000	0.000
138	L	140	ILE	0	0.001	-0.008	34.254	-0.003	-0.003	0.000	0.000	0.000	0.000
139	L	141	SER	0	0.047	-0.002	37.345	-0.001	-0.001	0.000	0.000	0.000	0.000
140	L	142	ASP	-1	-0.886	-0.923	38.785	0.031	0.031	0.000	0.000	0.000	0.000
141	L	143	PHE	0	-0.026	0.001	32.056	0.001	0.001	0.000	0.000	0.000	0.000
142	L	144	TYR	0	-0.011	-0.001	32.690	0.000	0.000	0.000	0.000	0.000	0.000
143	L	145	PRO	0	0.060	0.011	30.319	-0.002	-0.002	0.000	0.000	0.000	0.000
144	L	146	GLY	0	0.041	-0.007	30.392	0.007	0.007	0.000	0.000	0.000	0.000
145	L	147	ALA	0	-0.032	-0.021	28.083	0.008	0.008	0.000	0.000	0.000	0.000
146	L	148	VAL	0	-0.012	0.002	29.405	-0.004	-0.004	0.000	0.000	0.000	0.000
147	L	149	THR	0	-0.048	-0.004	27.775	0.010	0.010	0.000	0.000	0.000	0.000
148	L	150	VAL	0	0.065	0.040	30.467	-0.005	-0.005	0.000	0.000	0.000	0.000
149	L	164	GLU	-1	-0.898	-0.958	29.564	0.168	0.168	0.000	0.000	0.000	0.000
150	L	165	THR	0	-0.068	-0.034	29.104	-0.018	-0.018	0.000	0.000	0.000	0.000
151	L	166	THR	0	-0.048	-0.007	28.337	0.009	0.009	0.000	0.000	0.000	0.000
152	L	167	THR	0	0.015	0.002	24.419	0.002	0.002	0.000	0.000	0.000	0.000
153	L	168	PRO	0	-0.007	-0.017	27.071	-0.009	-0.009	0.000	0.000	0.000	0.000
154	L	169	SER	0	0.006	0.005	29.201	-0.004	-0.004	0.000	0.000	0.000	0.000
155	L	170	LYS	1	0.957	0.984	31.115	0.005	0.005	0.000	0.000	0.000	0.000
156	L	171	GLN	0	-0.001	0.000	32.873	0.001	0.001	0.000	0.000	0.000	0.000
157	L	172	SER	0	0.040	0.005	36.311	-0.003	-0.003	0.000	0.000	0.000	0.000
158	L	173	ASN	0	-0.021	-0.014	38.823	-0.007	-0.007	0.000	0.000	0.000	0.000
159	L	174	ASN	0	-0.032	-0.020	36.557	-0.002	-0.002	0.000	0.000	0.000	0.000
160	L	175	LYS	1	0.921	0.987	36.258	-0.018	-0.018	0.000	0.000	0.000	0.000
161	L	176	TYR	0	-0.018	-0.005	29.654	-0.001	-0.001	0.000	0.000	0.000	0.000
162	L	177	ALA	0	0.051	0.021	34.061	0.000	0.000	0.000	0.000	0.000	0.000
163	L	178	ALA	0	-0.027	-0.014	32.312	0.005	0.005	0.000	0.000	0.000	0.000
164	L	179	SER	0	0.016	0.016	33.206	-0.004	-0.004	0.000	0.000	0.000	0.000
165	L	180	SER	0	-0.015	-0.007	32.992	0.008	0.008	0.000	0.000	0.000	0.000
166	L	181	TYR	0	0.040	0.021	34.016	-0.011	-0.011	0.000	0.000	0.000	0.000
167	L	182	LEU	0	0.021	0.015	34.711	0.009	0.009	0.000	0.000	0.000	0.000
168	L	183	SER	0	0.046	0.010	35.517	-0.011	-0.011	0.000	0.000	0.000	0.000
169	L	184	LEU	0	-0.017	-0.002	37.528	0.006	0.006	0.000	0.000	0.000	0.000
170	L	185	THR	0	0.013	0.008	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
171	L	186	PRO	0	0.074	0.032	43.321	-0.001	-0.001	0.000	0.000	0.000	0.000
172	L	187	GLU	-1	-0.849	-0.932	46.492	0.086	0.086	0.000	0.000	0.000	0.000
173	L	188	GLN	0	-0.034	-0.013	42.392	-0.002	-0.002	0.000	0.000	0.000	0.000
174	L	189	TRP	0	0.039	0.033	45.082	-0.001	-0.001	0.000	0.000	0.000	0.000
175	L	190	LYS	1	0.875	0.937	46.305	-0.071	-0.071	0.000	0.000	0.000	0.000
176	L	191	SER	0	-0.007	0.000	46.808	-0.002	-0.002	0.000	0.000	0.000	0.000
177	L	192	HIS	0	0.002	0.000	44.633	-0.005	-0.005	0.000	0.000	0.000	0.000
178	L	193	ARG	1	0.860	0.926	48.499	-0.069	-0.069	0.000	0.000	0.000	0.000
179	L	194	SER	0	-0.007	-0.007	45.005	0.000	0.000	0.000	0.000	0.000	0.000
180	L	195	TYR	0	0.046	0.030	45.172	-0.001	-0.001	0.000	0.000	0.000	0.000
181	L	196	SER	0	0.000	0.000	41.667	-0.002	-0.002	0.000	0.000	0.000	0.000
182	L	197	CYS	0	0.003	0.004	40.749	0.003	0.003	0.000	0.000	0.000	0.000
183	L	198	GLN	0	0.004	0.008	36.804	-0.003	-0.003	0.000	0.000	0.000	0.000
184	L	199	VAL	0	0.023	-0.012	35.283	0.003	0.003	0.000	0.000	0.000	0.000
185	L	200	THR	0	-0.006	0.005	32.724	-0.004	-0.004	0.000	0.000	0.000	0.000
186	L	201	HIS	1	0.878	0.934	33.217	-0.058	-0.058	0.000	0.000	0.000	0.000
187	L	202	GLU	-1	-0.832	-0.913	31.666	0.055	0.055	0.000	0.000	0.000	0.000
188	L	203	GLY	0	0.029	0.012	34.091	-0.007	-0.007	0.000	0.000	0.000	0.000
189	L	204	SER	0	-0.013	0.017	37.207	-0.002	-0.002	0.000	0.000	0.000	0.000

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