FMO DATABASE

FMODB ID: 6N32Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1940722.688395
FMO2-HF: Nuclear repulsion	1869315.50116
FMO2-HF: Total energy	-71407.187235
FMO2-MP2: Total energy	-71613.554814

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.
-8.822	-8.09	8.918	-3.627	-6.021	-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 : -0.023 / q_NPA : -0.025

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	0.023	0.018	3.812	-0.965	0.427	-0.011	-0.758	-0.623	0.002
4	A	4	GLU	-1	-0.918	-0.960	5.132	-0.495	-0.405	-0.001	-0.001	-0.087	0.000
5	A	5	LYS	1	0.872	0.949	4.923	-0.467	-0.467	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.024	0.016	6.747	0.454	0.454	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.031	-0.031	9.599	0.143	0.143	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.817	-0.918	12.414	-0.468	-0.468	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.054	-0.057	15.789	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.985	-0.981	18.316	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.037	-0.001	15.991	0.052	0.052	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.066	-0.030	14.251	0.074	0.074	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.070	-0.042	8.992	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.020	0.027	10.404	0.129	0.129	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.024	-0.035	9.705	-0.230	-0.230	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.036	0.023	8.070	0.146	0.146	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.034	-0.018	11.857	0.160	0.160	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.075	-0.029	14.881	0.132	0.132	0.000	0.000	0.000	0.000
19	A	19	GLH	0	-0.029	-0.021	16.762	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.009	0.005	14.404	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.001	0.020	19.065	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.019	0.010	18.382	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.008	-0.010	20.868	0.041	0.041	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.000	0.002	22.263	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.019	-0.005	21.412	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.063	0.025	23.292	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.040	-0.011	22.277	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.023	-0.013	26.003	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.012	-0.006	26.472	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.021	0.015	29.123	0.019	0.019	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.014	-0.010	29.442	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.020	0.019	28.217	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.024	-0.029	25.324	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.020	-0.002	23.189	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.952	0.987	26.268	0.249	0.249	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.049	0.039	27.700	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.009	-0.005	29.898	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.920	0.946	33.121	0.184	0.184	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.070	0.046	34.878	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.921	0.950	36.597	0.214	0.214	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.065	0.046	39.588	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.018	-0.001	38.215	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.016	-0.015	40.249	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.114	-0.029	35.538	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.067	-0.042	34.158	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.051	0.027	31.349	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.002	-0.001	30.365	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.038	0.038	24.567	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.051	-0.021	28.473	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.006	0.001	27.023	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.950	-0.986	29.086	-0.227	-0.227	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.008	-0.013	31.078	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.001	0.001	33.660	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.887	-0.945	29.954	-0.226	-0.226	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.013	-0.006	30.131	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.013	-0.003	31.034	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.041	0.010	25.545	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.012	0.009	25.831	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.048	-0.030	26.135	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.008	-0.002	22.442	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.011	0.008	18.000	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.875	0.936	17.289	0.449	0.449	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.016	0.008	12.833	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.008	-0.010	13.072	0.070	0.070	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.100	0.032	8.124	0.041	0.041	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.053	-0.015	10.865	0.222	0.222	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.970	-0.974	5.773	-2.282	-2.282	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.895	-0.942	5.647	-2.343	-2.343	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.898	0.930	9.755	0.479	0.479	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.037	-0.027	10.715	0.110	0.110	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.111	0.064	7.509	0.026	0.026	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.870	0.932	5.362	-0.332	-0.332	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.089	0.049	5.455	-0.830	-0.830	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.018	-0.006	2.389	-0.536	-1.351	8.931	-2.865	-5.251	-0.006
75	A	75	THR	0	-0.036	-0.031	5.169	0.629	0.694	-0.001	-0.003	-0.060	0.000
76	A	76	ASP	-1	-0.907	-0.946	7.234	-2.679	-2.679	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.023	0.002	4.902	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.987	-1.008	8.284	-0.923	-0.923	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.018	-0.010	9.271	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.871	-0.914	12.428	-0.553	-0.553	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.005	-0.011	15.462	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.840	-0.907	17.993	-0.431	-0.431	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.007	-0.009	20.984	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.048	-0.021	22.180	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.848	-0.918	24.482	-0.225	-0.225	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.864	0.930	27.774	0.217	0.217	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.051	-0.014	29.848	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.861	-0.958	33.196	-0.192	-0.192	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.008	0.015	31.035	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.843	-0.929	31.125	-0.210	-0.210	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.091	-0.049	26.212	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.009	-0.035	24.938	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.863	0.919	19.639	0.581	0.581	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.018	-0.018	20.711	0.020	0.020	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.041	-0.023	21.850	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.011	0.017	22.670	0.012	0.012	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.000	-0.001	25.544	0.013	0.013	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.911	0.956	29.314	0.308	0.308	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.880	-0.950	31.272	-0.255	-0.255	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.006	-0.003	34.749	0.014	0.014	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.037	0.002	35.111	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.908	-1.000	30.121	-0.351	-0.351	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.043	0.004	27.888	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	ARG	1	1.044	1.021	28.485	0.286	0.286	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.008	-0.002	23.362	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.070	-0.038	26.185	0.033	0.033	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.006	0.014	25.515	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.070	0.056	26.598	0.029	0.029	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.003	-0.010	27.030	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.011	-0.030	27.713	0.011	0.011	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.955	-0.966	30.111	-0.224	-0.224	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.795	-0.889	30.548	-0.266	-0.266	0.000	0.000	0.000	0.000
113	A	114	HIS	1	0.782	0.864	29.551	0.310	0.310	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.036	0.039	33.001	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.050	0.007	29.494	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.049	-0.028	31.038	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.880	-0.945	32.267	-0.250	-0.250	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.063	-0.016	27.086	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.020	0.003	24.146	0.011	0.011	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.921	0.943	21.808	0.430	0.430	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.033	-0.001	19.275	0.021	0.021	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.014	0.019	14.247	0.025	0.025	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.014	-0.011	15.448	0.080	0.080	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.989	1.004	11.632	1.578	1.578	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.020	-0.007	10.976	0.295	0.295	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.804	-0.914	11.165	-1.953	-1.953	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.845	0.914	11.956	0.884	0.884	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.033	-0.019	14.100	0.068	0.068	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.043	0.027	17.297	0.085	0.085	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.034	-0.041	16.644	-0.082	-0.082	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.008	0.000	18.039	0.007	0.007	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.029	-0.007	18.486	0.023	0.023	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.061	0.052	11.832	-0.092	-0.092	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.880	0.932	16.026	0.852	0.852	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.017	0.009	15.872	-0.125	-0.125	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.034	0.021	15.327	0.109	0.109	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.009	-0.008	17.025	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.016	-0.005	16.164	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.014	0.007	18.501	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.960	0.982	19.693	0.497	0.497	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.015	-0.025	20.772	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.940	-0.956	22.378	-0.441	-0.441	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.008	-0.023	19.071	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.014	-0.005	18.249	0.037	0.037	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.034	-0.007	19.265	0.014	0.014	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.026	0.029	19.805	0.040	0.040	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.738	-0.859	20.570	-0.703	-0.703	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.002	0.003	19.376	0.053	0.053	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.021	-0.013	22.559	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.039	-0.006	25.545	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.033	0.000	28.556	0.018	0.018	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.026	-0.004	29.760	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.833	-0.942	34.362	-0.245	-0.245	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.042	-0.021	37.186	0.008	0.008	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.879	0.928	35.022	0.216	0.216	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.856	0.949	30.763	0.262	0.262	0.000	0.000	0.000	0.000
157	A	159	SER	0	0.043	0.029	30.456	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.028	0.006	23.437	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	VAL	0	-0.055	-0.018	26.923	0.011	0.011	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.006	-0.001	22.760	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.848	0.945	25.198	0.391	0.391	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.014	-0.020	26.000	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.045	-0.015	27.406	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.892	-0.943	22.644	-0.526	-0.526	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.913	-0.959	24.387	-0.332	-0.332	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.094	-0.048	26.168	0.023	0.023	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.001	0.008	21.659	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.031	-0.023	22.980	0.037	0.037	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.910	0.954	21.226	0.332	0.332	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.005	0.014	17.969	0.048	0.048	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.013	0.005	17.940	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.026	0.009	14.086	0.020	0.020	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.040	0.022	17.811	0.036	0.036	0.000	0.000	0.000	0.000
174	A	176	LYS	1	1.022	1.023	18.536	0.243	0.243	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.022	-0.016	20.229	0.037	0.037	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.942	0.977	23.363	0.247	0.247	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.002	-0.010	24.156	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.019	-0.007	26.772	0.013	0.013	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.038	-0.013	27.277	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.905	-0.960	28.082	-0.123	-0.123	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.090	-0.047	25.145	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.935	-0.959	27.534	-0.154	-0.154	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.037	0.011	26.274	-0.010	-0.010	0.000	0.000	0.000	0.000

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