FMO DATABASE

FMODB ID: KG7J3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1892547.269138
FMO2-HF: Nuclear repulsion	1820223.455748
FMO2-HF: Total energy	-72323.813391
FMO2-MP2: Total energy	-72537.68425

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.
-11.161	-6.092	1.567	-2.587	-4.048	0.016

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 : 0.013 / q_NPA : -0.008

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	-0.005	0.010	3.155	-1.682	0.398	0.144	-0.936	-1.288	0.005
4	A	24	VAL	0	0.013	0.002	2.450	-7.176	-5.132	1.416	-1.278	-2.182	0.010
5	A	25	ALA	0	0.026	0.017	3.498	-1.741	-1.060	0.008	-0.345	-0.342	0.001
6	A	26	SER	0	0.028	0.023	5.364	-0.058	0.018	-0.001	-0.004	-0.071	0.000
7	A	27	ILE	0	-0.019	-0.009	6.554	-0.319	-0.319	0.000	0.000	0.000	0.000
8	A	28	LEU	0	-0.007	-0.021	6.410	-0.255	-0.255	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.897	-0.933	9.277	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	30	ALA	0	-0.011	-0.009	11.318	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.046	-0.042	12.292	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	32	VAL	0	0.049	0.003	12.942	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	33	GLN	0	0.005	0.009	15.023	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	34	VAL	0	0.006	0.035	16.601	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	35	LEU	0	-0.046	-0.022	17.494	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	36	ALA	0	0.076	0.046	19.241	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	37	SER	0	-0.093	-0.073	20.589	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.901	-0.958	22.087	0.233	0.233	0.000	0.000	0.000	0.000
19	A	39	GLY	0	0.054	0.032	22.950	0.000	0.000	0.000	0.000	0.000	0.000
20	A	40	ALA	0	-0.044	-0.045	21.668	0.026	0.026	0.000	0.000	0.000	0.000
21	A	41	GLN	0	0.074	0.032	22.664	0.013	0.013	0.000	0.000	0.000	0.000
22	A	42	ARG	1	0.846	0.897	24.643	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	43	PHE	0	0.000	0.030	15.382	0.032	0.032	0.000	0.000	0.000	0.000
24	A	44	THR	0	-0.019	-0.017	20.048	0.014	0.014	0.000	0.000	0.000	0.000
25	A	45	THR	0	0.072	0.026	15.169	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	46	ALA	0	-0.006	-0.008	16.655	0.051	0.051	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.895	0.943	18.309	-0.249	-0.249	0.000	0.000	0.000	0.000
28	A	48	VAL	0	-0.009	0.018	12.936	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	49	ALA	0	0.004	-0.015	13.469	0.073	0.073	0.000	0.000	0.000	0.000
30	A	50	GLU	-1	-0.947	-0.957	14.527	0.463	0.463	0.000	0.000	0.000	0.000
31	A	51	ARG	1	0.884	0.951	15.900	-0.284	-0.284	0.000	0.000	0.000	0.000
32	A	52	ALA	0	-0.043	-0.030	10.967	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	53	GLY	0	0.022	0.039	12.388	0.088	0.088	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.069	-0.031	9.749	0.125	0.125	0.000	0.000	0.000	0.000
35	A	55	SER	0	0.049	0.021	13.102	-0.095	-0.095	0.000	0.000	0.000	0.000
36	A	56	ILE	0	0.068	0.013	13.374	0.149	0.149	0.000	0.000	0.000	0.000
37	A	57	GLY	0	-0.006	-0.001	14.408	0.031	0.031	0.000	0.000	0.000	0.000
38	A	58	SER	0	-0.013	0.000	9.954	0.163	0.163	0.000	0.000	0.000	0.000
39	A	59	LEU	0	0.060	0.022	9.746	0.292	0.292	0.000	0.000	0.000	0.000
40	A	60	TYR	0	-0.046	-0.037	10.414	0.059	0.059	0.000	0.000	0.000	0.000
41	A	61	GLN	0	-0.078	-0.020	8.521	-0.255	-0.255	0.000	0.000	0.000	0.000
42	A	62	TYR	0	-0.042	-0.018	3.978	0.636	0.824	0.000	-0.024	-0.165	0.000
43	A	63	PHE	0	0.000	-0.013	7.413	-0.289	-0.289	0.000	0.000	0.000	0.000
44	A	64	PRO	0	0.045	0.033	11.370	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	65	ASN	0	-0.014	-0.023	14.644	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	66	LYS	1	1.000	0.989	15.364	-0.257	-0.257	0.000	0.000	0.000	0.000
47	A	67	ALA	0	0.070	0.043	16.688	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	68	ALA	0	0.008	0.014	13.362	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	69	ILE	0	-0.013	-0.006	11.924	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	70	LEU	0	0.005	0.008	13.117	-0.066	-0.066	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.026	0.024	15.153	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	72	ARG	1	0.872	0.946	5.528	0.265	0.265	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.013	-0.018	11.765	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	74	GLN	0	0.011	0.002	13.731	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	75	SER	0	0.001	0.000	13.853	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.847	-0.920	10.018	-0.456	-0.456	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.815	-0.917	13.258	-0.188	-0.188	0.000	0.000	0.000	0.000
58	A	78	TRP	0	0.014	0.019	16.629	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.829	0.897	10.762	0.532	0.532	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.884	0.956	15.612	0.174	0.174	0.000	0.000	0.000	0.000
61	A	81	THR	0	0.025	0.000	17.193	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	82	THR	0	0.027	0.013	20.210	0.015	0.015	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.823	0.919	18.108	0.407	0.407	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.020	-0.008	20.736	0.014	0.014	0.000	0.000	0.000	0.000
65	A	85	LEU	0	-0.025	-0.030	22.561	0.014	0.014	0.000	0.000	0.000	0.000
66	A	86	GLY	0	0.034	0.018	24.525	0.013	0.013	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.817	-0.908	21.945	-0.321	-0.321	0.000	0.000	0.000	0.000
68	A	88	ILE	0	-0.120	-0.059	25.820	0.012	0.012	0.000	0.000	0.000	0.000
69	A	89	LEU	0	-0.012	-0.014	28.550	0.012	0.012	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.917	-0.940	27.363	-0.212	-0.212	0.000	0.000	0.000	0.000
71	A	91	ASP	-1	-0.846	-0.907	29.489	-0.155	-0.155	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.055	-0.035	30.984	0.011	0.011	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.108	-0.053	32.811	0.009	0.009	0.000	0.000	0.000	0.000
74	A	94	ARG	1	0.902	0.955	30.994	0.141	0.141	0.000	0.000	0.000	0.000
75	A	95	PRO	0	0.074	0.033	36.521	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	96	PRO	0	0.089	0.036	37.184	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	97	LEU	0	0.039	0.016	37.275	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	98	GLU	-1	-0.943	-0.972	36.810	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.736	0.845	32.936	0.131	0.131	0.000	0.000	0.000	0.000
80	A	100	LEU	0	0.034	0.017	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.888	0.924	33.973	0.065	0.065	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.917	0.956	28.057	0.148	0.148	0.000	0.000	0.000	0.000
83	A	103	LEU	0	0.021	0.021	28.408	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	104	VAL	0	0.003	0.007	29.615	0.001	0.001	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.001	0.006	29.638	0.004	0.004	0.000	0.000	0.000	0.000
86	A	106	ALA	0	-0.033	-0.026	25.709	0.005	0.005	0.000	0.000	0.000	0.000
87	A	107	PHE	0	0.024	0.005	25.906	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	108	VAL	0	0.027	0.009	27.327	0.008	0.008	0.000	0.000	0.000	0.000
89	A	109	ARG	1	0.791	0.886	25.641	0.086	0.086	0.000	0.000	0.000	0.000
90	A	110	SER	0	0.048	0.029	22.556	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.870	-0.927	23.553	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	112	CYS	0	-0.061	-0.033	25.995	0.017	0.017	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.995	-0.984	20.230	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.882	-0.965	21.322	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	115	ALA	0	0.000	0.016	22.596	0.021	0.021	0.000	0.000	0.000	0.000
96	A	116	ALA	0	0.000	-0.007	22.485	0.018	0.018	0.000	0.000	0.000	0.000
97	A	117	ILE	0	0.031	0.006	17.626	0.032	0.032	0.000	0.000	0.000	0.000
98	A	118	ARG	1	0.913	0.963	20.995	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.034	-0.018	23.818	0.014	0.014	0.000	0.000	0.000	0.000
100	A	120	ALA	0	-0.024	0.008	21.012	0.011	0.011	0.000	0.000	0.000	0.000
101	A	121	LEU	0	-0.026	-0.016	18.990	0.022	0.022	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.017	0.007	22.349	0.002	0.002	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.967	-0.975	24.972	0.188	0.188	0.000	0.000	0.000	0.000
104	A	124	ALA	0	-0.039	-0.031	21.202	0.010	0.010	0.000	0.000	0.000	0.000
105	A	125	ALA	0	-0.032	-0.018	21.903	0.016	0.016	0.000	0.000	0.000	0.000
106	A	126	PRO	0	0.006	0.015	23.932	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	127	LEU	0	0.000	-0.024	27.280	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	128	TYR	0	-0.032	-0.032	21.410	0.000	0.000	0.000	0.000	0.000	0.000
109	A	129	ARG	1	0.784	0.887	25.695	-0.093	-0.093	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.937	-0.968	27.754	0.035	0.035	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.006	0.023	25.159	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.868	-0.958	25.945	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.838	-0.866	20.493	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.083	0.016	23.962	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	135	ARG	1	0.807	0.883	24.886	0.020	0.020	0.000	0.000	0.000	0.000
116	A	136	GLU	-1	-0.919	-0.944	24.245	-0.109	-0.109	0.000	0.000	0.000	0.000
117	A	137	VAL	0	0.021	0.017	21.352	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.920	0.959	24.395	0.054	0.054	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.041	-0.017	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.898	-0.956	24.947	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	141	GLY	0	0.026	0.017	27.093	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	142	ALA	0	0.012	-0.003	27.983	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.925	0.959	30.169	0.113	0.113	0.000	0.000	0.000	0.000
124	A	144	VAL	0	0.028	0.021	26.964	0.003	0.003	0.000	0.000	0.000	0.000
125	A	145	PHE	0	0.032	0.010	30.465	0.003	0.003	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.003	-0.006	32.959	0.004	0.004	0.000	0.000	0.000	0.000
127	A	147	ALA	0	-0.063	-0.038	33.042	0.005	0.005	0.000	0.000	0.000	0.000
128	A	148	PHE	0	0.026	0.028	33.555	0.002	0.002	0.000	0.000	0.000	0.000
129	A	149	LEU	0	0.017	0.017	35.365	0.005	0.005	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.839	0.932	36.236	0.109	0.109	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.878	-0.908	36.250	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.017	-0.012	39.136	0.003	0.003	0.000	0.000	0.000	0.000
133	A	153	LEU	0	-0.027	-0.005	40.910	0.005	0.005	0.000	0.000	0.000	0.000
134	A	154	PRO	0	-0.005	-0.004	43.851	0.001	0.001	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.932	-0.973	45.287	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.008	0.019	45.806	0.002	0.002	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.020	0.002	46.648	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.854	-0.950	42.165	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.038	-0.019	44.410	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.889	-0.954	45.538	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	161	ARG	1	0.882	0.961	41.534	0.081	0.081	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.010	-0.007	40.706	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.001	0.007	40.768	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	ALA	0	0.012	0.011	42.025	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.042	-0.002	38.242	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.938	-0.970	37.147	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.008	0.013	37.929	0.002	0.002	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.003	-0.003	37.058	0.002	0.002	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.025	-0.021	32.879	0.001	0.001	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.026	-0.011	33.691	0.001	0.001	0.000	0.000	0.000	0.000
151	A	171	THR	0	-0.051	-0.028	35.844	0.007	0.007	0.000	0.000	0.000	0.000
152	A	172	LEU	0	-0.022	0.000	31.252	0.004	0.004	0.000	0.000	0.000	0.000
153	A	173	GLY	0	0.011	0.001	31.066	0.002	0.002	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.042	-0.027	32.042	0.006	0.006	0.000	0.000	0.000	0.000
155	A	175	VAL	0	0.006	0.005	34.704	0.006	0.006	0.000	0.000	0.000	0.000
156	A	176	GLY	0	-0.001	0.000	31.544	0.004	0.004	0.000	0.000	0.000	0.000
157	A	177	LYN	0	0.092	0.057	28.342	0.009	0.009	0.000	0.000	0.000	0.000
158	A	178	GLN	0	0.001	0.017	31.173	0.006	0.006	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.067	-0.032	32.017	0.006	0.006	0.000	0.000	0.000	0.000
160	A	180	SER	0	-0.017	-0.025	28.564	0.006	0.006	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.936	-0.962	29.973	0.015	0.015	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.113	-0.056	32.226	0.009	0.009	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.015	-0.013	30.040	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	184	ARG	1	0.859	0.930	30.231	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.005	-0.014	30.607	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	186	GLU	-1	-0.793	-0.894	28.811	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	187	ALA	0	0.039	0.002	31.297	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.904	-0.923	34.365	0.002	0.002	0.000	0.000	0.000	0.000
169	A	189	ILE	0	0.017	-0.007	28.436	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.935	-0.964	31.976	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.974	0.992	34.164	0.016	0.016	0.000	0.000	0.000	0.000
172	A	192	TYR	0	-0.034	-0.018	35.229	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	ALA	0	0.031	0.009	32.864	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.975	-0.973	34.919	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	195	ALA	0	0.038	0.010	37.882	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	196	LEU	0	0.004	0.002	34.542	0.000	0.000	0.000	0.000	0.000	0.000
177	A	197	ALA	0	0.010	-0.001	36.232	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	198	ASP	-1	-0.846	-0.901	38.051	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	199	MET	0	-0.053	-0.019	40.480	0.001	0.001	0.000	0.000	0.000	0.000
180	A	200	LEU	0	-0.012	-0.018	36.097	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	201	CYS	0	-0.057	-0.039	38.988	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	202	ALA	0	-0.007	0.011	41.368	0.000	0.000	0.000	0.000	0.000	0.000
183	A	203	TYR	0	-0.002	0.002	42.110	0.000	0.000	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.008	-0.007	39.238	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.013	-0.032	43.107	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	206	ALA	0	-0.020	-0.001	45.911	0.001	0.001	0.000	0.000	0.000	0.000
187	A	207	LEU	0	-0.053	-0.039	43.916	0.001	0.001	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.012	0.020	46.764	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-1.043	-0.998	47.608	-0.044	-0.044	0.000	0.000	0.000	0.000

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