FMO DATABASE

FMODB ID: Z628N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1939342.87862
FMO2-HF: Nuclear repulsion	1867934.70639
FMO2-HF: Total energy	-71408.172231
FMO2-MP2: Total energy	-71614.444558

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.
-9.075	-8.038	8.546	-3.496	-6.089	-0.004

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 : -0.034 / q_NPA : -0.030

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	0.024	0.014	3.812	-0.978	0.327	-0.013	-0.705	-0.588	0.002
4	A	4	GLU	-1	-0.852	-0.897	5.127	-0.642	-0.548	-0.001	-0.001	-0.092	0.000
5	A	5	LYS	1	0.890	0.958	4.946	-0.219	-0.219	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.007	0.010	6.738	0.486	0.486	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.030	-0.028	9.601	0.140	0.140	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.808	-0.922	12.407	-0.490	-0.490	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.051	-0.050	15.786	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.972	-0.971	18.348	-0.201	-0.201	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.037	-0.004	15.974	0.054	0.054	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.058	-0.028	14.222	0.070	0.070	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.051	-0.031	8.941	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.009	0.019	10.395	0.141	0.141	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.023	-0.031	9.711	-0.233	-0.233	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.040	0.026	8.033	0.134	0.134	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.035	-0.019	11.844	0.164	0.164	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.076	-0.029	14.891	0.129	0.129	0.000	0.000	0.000	0.000
19	A	19	GLH	0	-0.037	-0.029	16.772	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.010	-0.009	14.432	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.014	0.024	19.077	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.006	0.006	18.043	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.005	-0.012	20.885	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.010	0.010	22.276	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.025	-0.007	21.418	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.057	0.021	23.300	0.023	0.023	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.022	-0.003	22.242	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.014	-0.003	26.012	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.009	-0.007	26.484	0.023	0.023	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.024	0.018	29.130	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.007	-0.009	29.457	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.018	0.017	28.228	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.016	-0.019	25.340	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.031	-0.008	23.258	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.887	0.943	26.291	0.255	0.255	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.057	0.041	27.800	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.000	-0.007	29.927	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.901	0.939	33.150	0.184	0.184	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.068	0.044	34.895	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.911	0.946	36.631	0.221	0.221	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.067	0.047	39.622	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.001	0.002	38.099	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.027	-0.021	40.219	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.111	-0.033	35.544	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.063	-0.040	34.157	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.038	0.023	31.296	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.010	0.010	30.335	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.031	0.031	24.587	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.047	-0.020	28.504	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.010	0.012	26.866	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.879	-0.938	29.108	-0.232	-0.232	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.005	-0.013	31.096	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.021	-0.016	33.681	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.885	-0.944	29.980	-0.236	-0.236	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.000	-0.003	30.138	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.020	0.002	31.046	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.047	0.016	25.585	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.006	0.010	25.845	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.042	-0.028	26.192	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.009	-0.001	22.365	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.003	0.002	18.303	0.023	0.023	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.893	0.941	17.300	0.427	0.427	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.021	0.012	12.860	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.009	-0.015	13.022	0.076	0.076	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.101	0.041	8.032	0.034	0.034	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.043	-0.016	10.696	0.229	0.229	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.955	-0.970	6.146	-2.017	-2.017	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.916	-0.957	5.991	-1.701	-1.701	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.899	0.934	9.765	0.443	0.443	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.038	-0.026	10.743	0.096	0.096	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.103	0.062	7.516	0.065	0.065	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.872	0.936	5.455	-0.363	-0.363	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.091	0.048	5.468	-0.865	-0.865	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.027	-0.012	2.447	-1.893	-2.336	8.562	-2.780	-5.340	-0.006
75	A	75	THR	0	-0.040	-0.026	5.190	0.671	0.736	-0.001	-0.003	-0.061	0.000
76	A	76	ASP	-1	-0.791	-0.890	7.264	-2.824	-2.824	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.016	0.010	4.766	-0.075	-0.059	-0.001	-0.007	-0.008	0.000
78	A	78	GLU	-1	-0.969	-0.991	8.249	-1.001	-1.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.019	-0.009	9.268	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.842	-0.898	12.400	-0.519	-0.519	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.010	-0.013	15.437	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.846	-0.905	17.966	-0.415	-0.415	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.004	-0.006	20.966	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.050	-0.030	22.165	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.825	-0.901	24.488	-0.217	-0.217	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.856	0.927	27.751	0.208	0.208	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.039	-0.015	29.826	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.867	-0.952	33.175	-0.190	-0.190	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.029	0.020	30.996	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.857	-0.935	31.204	-0.202	-0.202	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.094	-0.047	25.923	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.006	-0.013	25.027	0.009	0.009	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.823	0.891	19.519	0.579	0.579	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.015	-0.017	20.688	0.017	0.017	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.037	-0.018	21.823	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.013	0.016	22.528	0.013	0.013	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.009	0.004	25.512	0.017	0.017	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.890	0.936	29.283	0.331	0.331	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.755	-0.853	31.240	-0.262	-0.262	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.007	-0.019	34.727	0.012	0.012	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.028	0.012	35.066	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.939	-1.001	30.980	-0.354	-0.354	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.022	0.000	27.867	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.907	0.934	28.525	0.279	0.279	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.002	0.001	23.255	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.054	-0.025	26.193	0.032	0.032	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.003	0.007	25.364	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.060	0.051	26.581	0.029	0.029	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.005	-0.010	27.007	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.023	-0.034	27.692	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.966	-0.972	30.092	-0.224	-0.224	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.788	-0.874	30.187	-0.270	-0.270	0.000	0.000	0.000	0.000
113	A	114	HIS	1	0.802	0.874	29.645	0.310	0.310	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.012	0.025	32.979	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.060	0.015	29.541	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.047	-0.026	31.015	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.882	-0.946	32.240	-0.254	-0.254	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.065	-0.015	27.039	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.024	-0.003	24.289	0.012	0.012	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.924	0.949	21.583	0.423	0.423	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.036	-0.002	19.251	0.020	0.020	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.040	0.006	14.231	0.026	0.026	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.003	-0.006	15.420	0.076	0.076	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.830	0.915	10.347	2.025	2.025	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.017	-0.005	11.017	0.297	0.297	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.773	-0.907	11.191	-2.146	-2.146	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.825	0.883	11.852	1.047	1.047	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.031	-0.020	14.111	0.067	0.067	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.020	0.014	17.292	0.088	0.088	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.030	-0.037	16.643	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.013	-0.016	18.033	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.025	-0.007	18.474	0.027	0.027	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.043	0.041	11.977	-0.100	-0.100	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.836	0.906	16.045	0.891	0.891	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.012	0.004	15.897	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.024	0.018	15.373	0.109	0.109	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.004	-0.008	17.062	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	139	CYS	0	0.009	0.006	16.086	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.016	0.005	18.469	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.961	0.982	19.271	0.512	0.512	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.019	-0.023	20.764	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.908	-0.924	22.539	-0.463	-0.463	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.019	-0.032	19.089	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.011	-0.003	18.377	0.039	0.039	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.073	-0.036	19.355	0.020	0.020	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.025	0.027	19.770	0.042	0.042	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.703	-0.841	20.315	-0.763	-0.763	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.025	-0.001	19.361	0.058	0.058	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.044	-0.004	22.591	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.042	-0.012	25.574	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.037	-0.014	28.583	0.016	0.016	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.015	-0.006	29.539	0.007	0.007	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.778	-0.885	34.388	-0.251	-0.251	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.051	-0.027	37.174	0.010	0.010	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.880	0.923	35.217	0.217	0.217	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.830	0.932	30.311	0.277	0.277	0.000	0.000	0.000	0.000
157	A	159	SER	0	0.034	0.013	30.491	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.018	0.006	23.489	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	161	VAL	0	-0.026	-0.014	26.950	0.012	0.012	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.005	0.006	23.029	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.834	0.936	25.234	0.407	0.407	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.009	-0.017	26.034	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.057	-0.040	27.422	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.893	-0.939	22.737	-0.574	-0.574	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.904	-0.940	24.410	-0.352	-0.352	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.082	-0.045	26.183	0.025	0.025	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.006	0.015	21.715	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.047	-0.029	22.995	0.039	0.039	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.898	0.941	21.247	0.348	0.348	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.001	0.011	18.023	0.050	0.050	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.020	0.005	17.939	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.026	0.014	14.056	0.022	0.022	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.032	0.014	17.819	0.035	0.035	0.000	0.000	0.000	0.000
174	A	176	LYS	1	1.024	1.027	18.318	0.254	0.254	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.003	-0.008	20.231	0.035	0.035	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.910	0.962	23.363	0.253	0.253	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.010	-0.010	23.968	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.019	-0.001	26.797	0.012	0.012	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.041	-0.014	27.271	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.904	-0.958	28.084	-0.118	-0.118	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.085	-0.042	25.114	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.912	-0.949	27.543	-0.151	-0.151	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.082	-0.023	26.426	-0.022	-0.022	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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