FMO DATABASE

FMODB ID: 4JR5N

Calculation Name: 2OER-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OER

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3U1

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1894441.861657
FMO2-HF: Nuclear repulsion	1822116.817524
FMO2-HF: Total energy	-72325.044133
FMO2-MP2: Total energy	-72538.830927

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:21:SER)

Summations of interaction energy for fragment #1(A:21: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.
-11.289	-6.183	1.785	-2.677	-4.213	0.015

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.009

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	23	LEU	0	0.003	0.011	2.919	-2.000	0.169	0.154	-0.950	-1.373	0.004
4	A	24	VAL	0	0.006	0.001	2.415	-6.922	-4.929	1.623	-1.353	-2.262	0.010
5	A	25	ALA	0	0.018	0.015	3.518	-1.834	-1.164	0.008	-0.343	-0.335	0.001
6	A	26	SER	0	0.018	0.016	5.389	-0.111	-0.030	-0.001	-0.004	-0.076	0.000
7	A	27	ILE	0	0.003	-0.003	6.764	-0.383	-0.383	0.000	0.000	0.000	0.000
8	A	28	LEU	0	-0.007	-0.015	6.458	-0.286	-0.286	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.901	-0.935	9.297	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	30	ALA	0	0.009	-0.003	11.342	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.040	-0.038	12.312	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	32	VAL	0	0.003	-0.019	12.876	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	33	GLN	0	0.018	0.024	14.107	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	34	VAL	0	0.012	0.035	16.622	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	35	LEU	0	-0.029	-0.028	17.809	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	36	ALA	0	0.062	0.047	19.168	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	37	SER	0	-0.091	-0.067	20.650	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.876	-0.941	22.098	0.255	0.255	0.000	0.000	0.000	0.000
19	A	39	GLY	0	0.043	0.025	22.932	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	40	ALA	0	-0.036	-0.031	21.545	0.025	0.025	0.000	0.000	0.000	0.000
21	A	41	GLN	0	0.054	0.023	22.569	0.014	0.014	0.000	0.000	0.000	0.000
22	A	42	ARG	1	0.827	0.888	24.677	-0.204	-0.204	0.000	0.000	0.000	0.000
23	A	43	PHE	0	0.011	0.039	15.259	0.026	0.026	0.000	0.000	0.000	0.000
24	A	44	THR	0	-0.011	-0.022	20.084	0.006	0.006	0.000	0.000	0.000	0.000
25	A	45	THR	0	0.071	0.032	15.340	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	46	ALA	0	-0.014	-0.009	16.655	0.052	0.052	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.896	0.947	18.309	-0.270	-0.270	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.002	0.012	12.944	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.010	-0.014	13.462	0.080	0.080	0.000	0.000	0.000	0.000
30	A	50	GLU	-1	-0.939	-0.953	14.527	0.490	0.490	0.000	0.000	0.000	0.000
31	A	51	ARG	1	0.858	0.930	16.154	-0.302	-0.302	0.000	0.000	0.000	0.000
32	A	52	ALA	0	-0.041	-0.025	11.002	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	53	GLY	0	0.017	0.035	12.388	0.091	0.091	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.060	-0.029	9.675	0.106	0.106	0.000	0.000	0.000	0.000
35	A	55	SER	0	0.056	0.019	13.099	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	56	ILE	0	0.049	0.006	13.374	0.154	0.154	0.000	0.000	0.000	0.000
37	A	57	GLY	0	-0.016	-0.005	14.445	0.034	0.034	0.000	0.000	0.000	0.000
38	A	58	SER	0	0.003	0.016	9.609	0.135	0.135	0.000	0.000	0.000	0.000
39	A	59	LEU	0	0.048	0.010	9.826	0.295	0.295	0.000	0.000	0.000	0.000
40	A	60	TYR	0	-0.050	-0.032	10.558	0.080	0.080	0.000	0.000	0.000	0.000
41	A	61	GLN	0	-0.055	-0.013	8.986	-0.121	-0.121	0.000	0.000	0.000	0.000
42	A	62	TYR	0	-0.044	-0.018	3.930	0.589	0.782	0.001	-0.027	-0.167	0.000
43	A	63	PHE	0	-0.001	-0.011	7.429	-0.288	-0.288	0.000	0.000	0.000	0.000
44	A	64	PRO	0	0.041	0.027	11.534	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	65	ASN	0	-0.017	-0.025	14.793	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	66	LYS	1	0.915	0.941	15.484	-0.227	-0.227	0.000	0.000	0.000	0.000
47	A	67	ALA	0	0.081	0.040	16.692	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	68	ALA	0	0.000	0.011	13.554	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	69	ILE	0	-0.010	-0.007	11.584	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.006	0.010	13.122	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.039	0.024	15.221	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	72	ARG	1	0.813	0.896	5.817	0.245	0.245	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.023	-0.019	11.733	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	74	GLN	0	0.006	-0.005	13.743	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	75	SER	0	0.020	0.008	13.528	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.822	-0.887	9.657	-0.447	-0.447	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.733	-0.823	13.269	-0.163	-0.163	0.000	0.000	0.000	0.000
58	A	78	TRP	0	-0.021	-0.011	16.644	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.837	0.911	10.609	0.504	0.504	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.755	0.846	15.667	0.104	0.104	0.000	0.000	0.000	0.000
61	A	81	THR	0	0.021	-0.005	17.208	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	82	THR	0	-0.005	-0.014	20.215	0.012	0.012	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.815	0.904	17.973	0.358	0.358	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.007	-0.004	20.724	0.010	0.010	0.000	0.000	0.000	0.000
65	A	85	LEU	0	0.003	-0.018	22.577	0.012	0.012	0.000	0.000	0.000	0.000
66	A	86	GLY	0	0.017	0.008	24.541	0.011	0.011	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.838	-0.906	21.930	-0.291	-0.291	0.000	0.000	0.000	0.000
68	A	88	ILE	0	-0.096	-0.048	25.532	0.011	0.011	0.000	0.000	0.000	0.000
69	A	89	LEU	0	-0.009	-0.011	28.358	0.011	0.011	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.919	-0.939	27.461	-0.198	-0.198	0.000	0.000	0.000	0.000
71	A	91	ASP	-1	-0.804	-0.860	29.266	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.002	-0.016	30.731	0.008	0.008	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.129	-0.074	32.607	0.007	0.007	0.000	0.000	0.000	0.000
74	A	94	ARG	1	0.870	0.932	31.272	0.127	0.127	0.000	0.000	0.000	0.000
75	A	95	PRO	0	0.080	0.034	36.295	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	96	PRO	0	0.071	0.029	36.971	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	97	LEU	0	0.030	0.014	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	98	GLU	-1	-0.920	-0.967	36.413	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.712	0.830	32.738	0.120	0.120	0.000	0.000	0.000	0.000
80	A	100	LEU	0	0.039	0.023	32.937	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.869	0.894	33.990	0.054	0.054	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.864	0.930	28.645	0.132	0.132	0.000	0.000	0.000	0.000
83	A	103	LEU	0	0.022	0.018	28.569	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	104	VAL	0	0.002	0.005	29.633	0.002	0.002	0.000	0.000	0.000	0.000
85	A	105	LEU	0	0.000	0.005	29.743	0.005	0.005	0.000	0.000	0.000	0.000
86	A	106	ALA	0	-0.037	-0.022	25.732	0.006	0.006	0.000	0.000	0.000	0.000
87	A	107	PHE	0	0.020	0.005	25.924	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	108	VAL	0	0.014	0.007	27.344	0.008	0.008	0.000	0.000	0.000	0.000
89	A	109	ARG	1	0.757	0.851	25.445	0.061	0.061	0.000	0.000	0.000	0.000
90	A	110	SER	0	0.030	0.014	22.000	0.007	0.007	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.830	-0.921	23.569	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	112	CYS	0	-0.058	-0.036	26.011	0.016	0.016	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.947	-0.954	20.260	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.834	-0.928	21.228	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	115	ALA	0	-0.009	0.014	22.610	0.020	0.020	0.000	0.000	0.000	0.000
96	A	116	ALA	0	0.001	-0.005	22.532	0.016	0.016	0.000	0.000	0.000	0.000
97	A	117	ILE	0	0.026	-0.003	17.406	0.031	0.031	0.000	0.000	0.000	0.000
98	A	118	ARG	1	0.911	0.951	21.007	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.013	-0.013	23.828	0.013	0.013	0.000	0.000	0.000	0.000
100	A	120	ALA	0	-0.032	0.003	20.979	0.010	0.010	0.000	0.000	0.000	0.000
101	A	121	LEU	0	-0.018	-0.018	18.781	0.021	0.021	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.013	0.011	22.355	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.897	-0.938	24.507	0.209	0.209	0.000	0.000	0.000	0.000
104	A	124	ALA	0	-0.033	-0.021	21.099	0.007	0.007	0.000	0.000	0.000	0.000
105	A	125	ALA	0	-0.021	-0.017	21.862	0.014	0.014	0.000	0.000	0.000	0.000
106	A	126	PRO	0	-0.003	0.010	23.932	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.010	-0.025	27.269	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	128	TYR	0	-0.036	-0.031	21.795	0.002	0.002	0.000	0.000	0.000	0.000
109	A	129	ARG	1	0.813	0.896	25.694	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.936	-0.959	27.368	0.041	0.041	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.002	0.020	25.306	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.919	-0.979	25.814	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.799	-0.861	20.213	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.086	0.016	23.967	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	135	ARG	1	0.834	0.907	24.890	0.013	0.013	0.000	0.000	0.000	0.000
116	A	136	GLU	-1	-0.935	-0.950	23.965	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	137	VAL	0	0.030	0.021	21.476	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.934	0.962	24.400	0.047	0.047	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.050	-0.017	27.834	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.893	-0.955	25.002	-0.159	-0.159	0.000	0.000	0.000	0.000
121	A	141	GLY	0	0.021	0.011	27.094	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	142	ALA	0	0.008	-0.005	27.992	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.917	0.962	30.085	0.107	0.107	0.000	0.000	0.000	0.000
124	A	144	VAL	0	0.032	0.017	27.044	0.002	0.002	0.000	0.000	0.000	0.000
125	A	145	PHE	0	0.032	0.010	30.492	0.002	0.002	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.021	-0.014	32.969	0.003	0.003	0.000	0.000	0.000	0.000
127	A	147	ALA	0	-0.068	-0.035	33.068	0.004	0.004	0.000	0.000	0.000	0.000
128	A	148	PHE	0	0.021	0.027	33.434	0.002	0.002	0.000	0.000	0.000	0.000
129	A	149	LEU	0	0.018	0.019	35.292	0.004	0.004	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.793	0.894	37.121	0.099	0.099	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.865	-0.893	35.805	-0.114	-0.114	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.017	-0.015	38.958	0.003	0.003	0.000	0.000	0.000	0.000
133	A	153	LEU	0	-0.017	-0.001	40.731	0.005	0.005	0.000	0.000	0.000	0.000
134	A	154	PRO	0	-0.003	-0.001	43.653	0.001	0.001	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.947	-0.974	45.211	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.004	0.016	45.815	0.002	0.002	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.015	0.006	46.719	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.739	-0.860	42.059	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.052	-0.014	44.417	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.884	-0.951	45.545	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	161	ARG	1	0.849	0.918	41.433	0.076	0.076	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.028	-0.032	40.710	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	163	LEU	0	0.017	0.019	40.776	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	ALA	0	0.008	0.012	42.034	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.044	-0.005	38.252	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.914	-0.957	37.157	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.008	0.011	37.938	0.002	0.002	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.004	0.000	37.149	0.003	0.003	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.024	-0.021	33.083	0.001	0.001	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.042	-0.023	33.702	0.002	0.002	0.000	0.000	0.000	0.000
151	A	171	THR	0	-0.046	-0.028	35.855	0.007	0.007	0.000	0.000	0.000	0.000
152	A	172	LEU	0	-0.015	-0.001	31.155	0.004	0.004	0.000	0.000	0.000	0.000
153	A	173	GLY	0	0.009	0.001	31.077	0.003	0.003	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.046	-0.025	32.054	0.006	0.006	0.000	0.000	0.000	0.000
155	A	175	VAL	0	0.008	0.003	34.715	0.006	0.006	0.000	0.000	0.000	0.000
156	A	176	GLY	0	-0.004	-0.002	31.560	0.005	0.005	0.000	0.000	0.000	0.000
157	A	177	LYN	0	0.083	0.073	27.979	0.010	0.010	0.000	0.000	0.000	0.000
158	A	178	GLN	0	-0.012	0.004	31.186	0.004	0.004	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.044	-0.022	31.969	0.006	0.006	0.000	0.000	0.000	0.000
160	A	180	SER	0	-0.011	-0.020	28.594	0.007	0.007	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.942	-0.966	29.989	0.025	0.025	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.089	-0.047	32.240	0.006	0.006	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.013	-0.013	30.018	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	184	ARG	1	0.819	0.927	30.250	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.023	-0.038	30.628	0.000	0.000	0.000	0.000	0.000	0.000
166	A	186	GLU	-1	-0.799	-0.890	28.213	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	187	ALA	0	0.045	0.009	31.320	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.853	-0.893	34.387	0.015	0.015	0.000	0.000	0.000	0.000
169	A	189	ILE	0	0.010	-0.007	28.563	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.906	-0.938	32.286	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.973	0.985	34.186	0.006	0.006	0.000	0.000	0.000	0.000
172	A	192	TYR	0	-0.025	-0.007	35.035	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	193	ALA	0	0.031	0.009	32.855	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.967	-0.969	34.939	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	195	ALA	0	0.030	0.005	37.902	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	196	LEU	0	0.004	0.001	34.584	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	197	ALA	0	0.016	0.005	36.271	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	198	ASP	-1	-0.826	-0.876	38.069	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	199	MET	0	-0.059	-0.018	40.577	0.001	0.001	0.000	0.000	0.000	0.000
180	A	200	LEU	0	-0.008	-0.017	36.195	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	201	CYS	0	-0.061	-0.042	39.111	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	202	ALA	0	-0.004	0.012	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	203	TYR	0	-0.001	0.003	42.105	0.000	0.000	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.004	-0.006	39.252	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.005	-0.026	43.122	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.002	0.015	45.927	0.000	0.000	0.000	0.000	0.000	0.000
187	A	207	LEU	0	-0.063	-0.027	43.834	0.001	0.001	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.009	0.013	46.750	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-1.069	-1.028	47.622	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)