FMO DATABASE

FMODB ID: R9128

Calculation Name: 1R8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8N

Chain ID: A

ChEMBL ID:

UniProt ID: P83667

Base Structure: X-ray

Registration Date: 2023-06-21

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1940361.697891
FMO2-HF: Nuclear repulsion	1868952.743134
FMO2-HF: Total energy	-71408.954757
FMO2-MP2: Total energy	-71615.231448

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(A:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-9.328	-10.648	12.761	-4.92	-6.52	-0.007

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.034

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	A	3	ALA	0	-0.057	-0.038	3.878	-1.291	0.281	-0.008	-0.903	-0.661	0.003
4	A	4	GLU	-1	-0.838	-0.895	6.333	-0.174	-0.174	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.874	0.950	5.232	-0.181	-0.181	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.020	0.019	6.820	0.407	0.407	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.032	-0.023	9.570	0.165	0.165	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.806	-0.921	12.369	-0.423	-0.423	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.049	-0.042	15.833	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.960	-0.963	18.577	-0.174	-0.174	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.025	-0.002	16.307	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.062	-0.031	14.033	0.063	0.063	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.046	-0.034	8.559	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.007	0.013	10.282	0.138	0.138	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.027	-0.022	9.382	-0.236	-0.236	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.024	0.019	8.031	0.072	0.072	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.019	-0.007	11.540	0.176	0.176	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.063	-0.037	14.553	0.105	0.105	0.000	0.000	0.000	0.000
19	A	19	GLH	0	-0.027	-0.019	16.313	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.024	-0.013	14.007	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.010	0.010	18.688	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.000	0.003	17.866	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.004	-0.013	20.415	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.008	0.010	22.105	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.016	0.003	21.397	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.022	0.003	23.180	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.001	0.009	22.267	0.024	0.024	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.022	0.014	25.974	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.007	0.003	26.572	0.026	0.026	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.026	0.012	29.380	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.020	0.013	29.200	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.007	0.014	28.054	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.007	-0.004	24.927	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.025	-0.010	22.731	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.874	0.930	25.878	0.250	0.250	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.080	0.048	27.180	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.004	-0.001	29.430	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.880	0.929	32.528	0.179	0.179	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.058	0.039	34.609	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.920	0.970	36.064	0.218	0.218	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.031	0.011	39.073	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.005	-0.002	37.897	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.003	-0.005	39.987	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.091	-0.029	35.011	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.070	-0.047	33.494	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.053	0.030	31.072	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.011	-0.006	30.135	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.027	0.025	24.326	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.046	-0.021	28.154	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.021	0.021	26.632	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.853	-0.924	28.700	-0.222	-0.222	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.035	-0.034	30.869	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.044	-0.028	32.785	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.858	-0.940	29.698	-0.220	-0.220	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.002	0.003	29.688	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.010	0.011	30.816	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.055	0.021	25.468	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.005	0.011	25.581	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.041	-0.023	25.869	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.002	-0.003	22.061	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.014	0.008	17.949	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.845	0.919	17.106	0.407	0.407	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.033	0.017	12.458	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.028	-0.023	12.567	0.090	0.090	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.100	0.047	7.524	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.026	-0.012	10.060	0.291	0.291	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.947	-0.956	5.915	-2.157	-2.157	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.882	-0.945	5.785	-1.552	-1.552	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.850	0.897	9.267	0.689	0.689	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.027	-0.017	10.548	0.090	0.090	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.080	0.052	7.146	0.170	0.170	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.865	0.938	5.265	-0.358	-0.358	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.080	0.036	4.608	-1.275	-1.216	-0.001	-0.004	-0.054	0.000
74	A	74	TYR	0	-0.017	-0.001	2.149	-1.935	-4.991	12.772	-4.000	-5.716	-0.010
75	A	75	THR	0	-0.015	-0.008	5.308	0.415	0.473	-0.001	-0.001	-0.055	0.000
76	A	76	ASP	-1	-0.831	-0.912	7.433	-2.751	-2.751	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.043	-0.011	4.478	0.054	0.101	-0.001	-0.012	-0.034	0.000
78	A	78	GLU	-1	-0.947	-0.975	7.857	-0.890	-0.890	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.025	-0.023	8.813	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.850	-0.911	12.025	-0.498	-0.498	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.007	0.001	14.999	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.832	-0.900	17.479	-0.393	-0.393	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.007	-0.010	20.517	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.058	-0.034	21.677	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.796	-0.885	23.817	-0.203	-0.203	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.786	0.884	27.251	0.195	0.195	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.034	-0.006	29.395	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.855	-0.943	32.842	-0.181	-0.181	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.049	0.024	30.914	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.841	-0.915	30.791	-0.202	-0.202	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.083	-0.037	25.170	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.029	0.002	24.250	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.833	0.895	19.224	0.567	0.567	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.020	-0.017	20.409	0.014	0.014	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.028	-0.008	21.535	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.002	0.007	22.184	0.013	0.013	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.005	0.005	25.205	0.018	0.018	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.798	0.879	29.009	0.330	0.330	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.761	-0.846	31.051	-0.261	-0.261	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.042	-0.040	34.361	0.014	0.014	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.006	0.015	35.207	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.760	-0.888	30.384	-0.359	-0.359	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.046	-0.026	27.686	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.878	0.925	28.036	0.265	0.265	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.016	0.006	23.137	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.062	-0.033	25.934	0.035	0.035	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.003	0.000	25.102	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.058	0.039	26.328	0.029	0.029	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.015	-0.020	26.557	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.067	-0.071	27.453	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.891	-0.928	29.731	-0.243	-0.243	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.792	-0.867	29.875	-0.258	-0.258	0.000	0.000	0.000	0.000
113	A	114	HIS	1	0.770	0.865	29.458	0.303	0.303	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.030	0.027	32.368	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.031	0.005	28.557	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.025	-0.011	30.462	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.860	-0.926	31.382	-0.268	-0.268	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.026	-0.005	26.652	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.001	0.000	24.120	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.938	0.962	21.655	0.403	0.403	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.028	0.007	19.296	0.022	0.022	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.056	0.003	14.178	0.035	0.035	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.010	-0.007	15.222	0.068	0.068	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.857	0.926	10.787	1.883	1.883	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.034	-0.019	11.131	0.292	0.292	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.760	-0.895	11.295	-2.180	-2.180	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.821	0.894	12.393	1.016	1.016	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.023	-0.006	14.186	0.063	0.063	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.028	0.014	17.657	0.083	0.083	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.015	-0.031	17.121	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.021	-0.012	18.643	0.016	0.016	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.014	-0.007	18.588	0.030	0.030	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.004	0.011	12.168	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.803	0.893	16.236	0.853	0.853	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.002	0.013	15.937	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.033	0.019	15.301	0.101	0.101	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.014	0.001	16.967	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	139	CYS	0	0.044	0.028	16.241	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.014	0.003	18.456	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.985	0.976	18.520	0.565	0.565	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.033	-0.025	20.672	0.008	0.008	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.888	-0.908	22.235	-0.481	-0.481	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.003	-0.004	18.924	-0.071	-0.071	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.052	-0.038	19.062	0.040	0.040	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.105	-0.060	19.860	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.012	0.001	20.022	0.065	0.065	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.707	-0.851	20.518	-0.742	-0.742	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.043	-0.017	19.112	0.064	0.064	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.044	0.017	22.421	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.058	-0.017	25.368	0.011	0.011	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.028	-0.019	28.213	0.011	0.011	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.029	0.002	29.970	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.765	-0.865	34.137	-0.248	-0.248	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.012	-0.019	37.216	0.010	0.010	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.827	0.904	34.225	0.214	0.214	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.807	0.917	29.760	0.276	0.276	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.009	-0.019	29.975	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.041	0.020	23.303	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	161	VAL	0	-0.054	-0.022	26.768	0.013	0.013	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.004	0.004	22.977	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.815	0.924	25.575	0.376	0.376	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.021	-0.024	25.763	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.027	-0.038	26.904	0.014	0.014	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.852	-0.919	21.461	-0.611	-0.611	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.921	-0.935	24.246	-0.354	-0.354	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.080	-0.038	26.529	0.018	0.018	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.015	0.014	21.624	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.071	-0.048	22.493	0.041	0.041	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.910	0.951	21.190	0.331	0.331	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.009	0.002	17.766	0.046	0.046	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.015	-0.001	17.885	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.037	0.022	14.011	0.019	0.019	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.033	0.012	17.666	0.043	0.043	0.000	0.000	0.000	0.000
174	A	176	LYS	1	1.030	1.022	18.112	0.199	0.199	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.009	-0.009	20.135	0.031	0.031	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.874	0.952	22.964	0.236	0.236	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.004	-0.004	24.138	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.013	-0.008	26.787	0.011	0.011	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.063	-0.028	26.861	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.831	-0.904	28.184	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.129	-0.095	24.186	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.916	-0.938	26.838	-0.132	-0.132	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.054	-0.024	25.293	-0.015	-0.015	0.000	0.000	0.000	0.000

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