FMO DATABASE

FMODB ID: 3Q68L

Calculation Name: 1OY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OY5

Chain ID: A

ChEMBL ID:

UniProt ID: O67463

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2390655.349659
FMO2-HF: Nuclear repulsion	2303800.024827
FMO2-HF: Total energy	-86855.324833
FMO2-MP2: Total energy	-87111.704459

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-5.219	-4.788	0.054	0.45	-0.935	0

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.041

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].
3	A	6	LEU	0	0.021	0.004	3.360	0.969	0.886	0.052	0.543	-0.512
4	A	7	ARG	1	0.918	0.956	4.247	3.984	4.128	-0.001	-0.009	-0.134
5	A	8	PHE	0	0.010	-0.007	9.241	0.295	0.295	0.000	0.000	0.000
6	A	9	PHE	0	0.002	0.004	10.950	-0.067	-0.067	0.000	0.000	0.000
7	A	10	VAL	0	-0.001	-0.004	15.537	0.078	0.078	0.000	0.000	0.000
8	A	11	LEU	0	0.031	0.023	18.900	0.014	0.014	0.000	0.000	0.000
9	A	12	THR	0	0.017	-0.021	21.965	0.034	0.034	0.000	0.000	0.000
10	A	13	ILE	0	0.056	0.034	24.709	-0.010	-0.010	0.000	0.000	0.000
11	A	14	PHE	0	-0.068	-0.044	26.360	0.021	0.021	0.000	0.000	0.000
12	A	15	PRO	0	0.061	0.029	22.358	-0.024	-0.024	0.000	0.000	0.000
13	A	16	HIS	0	0.039	-0.003	22.407	-0.053	-0.053	0.000	0.000	0.000
14	A	17	ILE	0	-0.005	0.027	23.873	-0.006	-0.006	0.000	0.000	0.000
15	A	18	ILE	0	0.019	-0.001	18.268	-0.013	-0.013	0.000	0.000	0.000
16	A	19	SER	0	-0.007	-0.006	18.969	-0.033	-0.033	0.000	0.000	0.000
17	A	20	CYS	0	0.016	-0.013	19.956	-0.007	-0.007	0.000	0.000	0.000
18	A	21	TYR	0	-0.086	-0.056	18.842	0.030	0.030	0.000	0.000	0.000
19	A	22	SER	0	-0.004	-0.020	15.686	-0.039	-0.039	0.000	0.000	0.000
20	A	23	GLU	-1	-0.933	-0.953	16.491	-0.666	-0.666	0.000	0.000	0.000
21	A	24	TYR	0	-0.065	-0.034	18.982	0.052	0.052	0.000	0.000	0.000
22	A	25	GLY	0	0.012	0.003	18.482	-0.033	-0.033	0.000	0.000	0.000
23	A	26	ILE	0	0.015	-0.012	14.887	-0.038	-0.038	0.000	0.000	0.000
24	A	27	VAL	0	0.098	0.069	13.910	-0.063	-0.063	0.000	0.000	0.000
25	A	28	LYS	1	0.992	1.014	13.105	0.424	0.424	0.000	0.000	0.000
26	A	29	GLN	0	-0.109	-0.046	13.322	-0.118	-0.118	0.000	0.000	0.000
27	A	30	ALA	0	0.019	-0.003	9.859	-0.057	-0.057	0.000	0.000	0.000
28	A	31	ILE	0	0.033	0.028	8.583	-0.289	-0.289	0.000	0.000	0.000
29	A	32	LYS	1	0.879	0.932	9.139	0.730	0.730	0.000	0.000	0.000
30	A	33	LYS	1	0.792	0.898	8.803	0.137	0.137	0.000	0.000	0.000
31	A	34	GLY	0	0.022	0.028	5.118	0.128	0.128	0.000	0.000	0.000
32	A	35	LYS	1	0.842	0.919	3.828	-3.133	-2.763	0.003	-0.084	-0.289
33	A	36	VAL	0	0.017	-0.004	5.645	-0.222	-0.222	0.000	0.000	0.000
34	A	37	GLU	-1	-0.833	-0.877	6.163	-4.095	-4.095	0.000	0.000	0.000
35	A	38	VAL	0	-0.003	0.002	9.390	0.107	0.107	0.000	0.000	0.000
36	A	39	TYR	0	-0.045	-0.053	8.500	0.161	0.161	0.000	0.000	0.000
37	A	40	PRO	0	-0.019	-0.008	14.630	0.071	0.071	0.000	0.000	0.000
38	A	41	ILE	0	-0.014	-0.006	16.336	-0.009	-0.009	0.000	0.000	0.000
39	A	42	ASP	-1	-0.755	-0.885	20.107	-0.373	-0.373	0.000	0.000	0.000
40	A	43	LEU	0	0.029	-0.005	23.701	0.014	0.014	0.000	0.000	0.000
41	A	44	ARG	1	0.839	0.898	25.995	0.373	0.373	0.000	0.000	0.000
42	A	45	GLU	-1	-0.968	-0.961	24.208	-0.371	-0.371	0.000	0.000	0.000
43	A	46	PHE	0	-0.018	-0.019	20.717	-0.005	-0.005	0.000	0.000	0.000
44	A	47	ALA	0	-0.003	0.003	26.558	0.014	0.014	0.000	0.000	0.000
45	A	48	PRO	0	0.040	0.012	29.701	0.013	0.013	0.000	0.000	0.000
46	A	49	LYS	1	0.912	0.959	31.980	0.173	0.173	0.000	0.000	0.000
47	A	50	GLY	0	0.012	-0.002	33.070	0.009	0.009	0.000	0.000	0.000
48	A	51	GLN	0	-0.037	-0.003	34.110	-0.004	-0.004	0.000	0.000	0.000
49	A	52	VAL	0	0.021	0.001	30.066	-0.005	-0.005	0.000	0.000	0.000
50	A	53	ASP	-1	-0.916	-0.955	32.565	-0.223	-0.223	0.000	0.000	0.000
51	A	54	ASP	-1	-0.865	-0.922	35.219	-0.159	-0.159	0.000	0.000	0.000
52	A	55	VAL	0	-0.017	-0.025	38.700	-0.003	-0.003	0.000	0.000	0.000
53	A	56	PRO	0	-0.031	0.012	40.104	0.000	0.000	0.000	0.000	0.000
54	A	57	TYR	0	0.007	-0.009	41.099	0.006	0.006	0.000	0.000	0.000
55	A	58	GLY	0	-0.022	-0.024	44.153	-0.001	-0.001	0.000	0.000	0.000
56	A	59	GLY	0	-0.027	-0.010	46.714	0.003	0.003	0.000	0.000	0.000
57	A	60	LEU	0	0.020	0.011	43.314	0.002	0.002	0.000	0.000	0.000
58	A	61	PRO	0	-0.039	-0.022	44.333	0.000	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.037	0.020	41.636	-0.003	-0.003	0.000	0.000	0.000
60	A	63	MET	0	-0.074	-0.026	37.103	0.004	0.004	0.000	0.000	0.000
61	A	64	VAL	0	0.022	0.013	35.068	-0.005	-0.005	0.000	0.000	0.000
62	A	65	LEU	0	-0.017	-0.017	29.282	-0.002	-0.002	0.000	0.000	0.000
63	A	66	LYS	1	0.847	0.917	32.927	0.216	0.216	0.000	0.000	0.000
64	A	67	PRO	0	-0.010	-0.017	30.681	-0.017	-0.017	0.000	0.000	0.000
65	A	68	GLU	-1	-0.828	-0.915	29.330	-0.226	-0.226	0.000	0.000	0.000
66	A	69	PRO	0	0.039	0.028	28.063	-0.011	-0.011	0.000	0.000	0.000
67	A	70	ILE	0	0.012	0.006	24.795	-0.033	-0.033	0.000	0.000	0.000
68	A	71	TYR	0	-0.060	-0.050	24.398	-0.027	-0.027	0.000	0.000	0.000
69	A	72	GLU	-1	-0.859	-0.923	24.494	-0.295	-0.295	0.000	0.000	0.000
70	A	73	ALA	0	-0.027	-0.012	21.628	-0.029	-0.029	0.000	0.000	0.000
71	A	74	TYR	0	-0.042	-0.042	20.204	-0.073	-0.073	0.000	0.000	0.000
72	A	75	ASP	-1	-0.870	-0.935	19.680	-0.361	-0.361	0.000	0.000	0.000
73	A	76	TYR	0	0.041	0.017	16.956	-0.059	-0.059	0.000	0.000	0.000
74	A	77	VAL	0	-0.053	-0.029	14.714	-0.051	-0.051	0.000	0.000	0.000
75	A	78	VAL	0	-0.043	-0.034	15.197	-0.078	-0.078	0.000	0.000	0.000
76	A	79	GLU	-1	-0.989	-0.987	16.208	-0.333	-0.333	0.000	0.000	0.000
77	A	80	ASN	0	-0.080	-0.044	14.583	0.031	0.031	0.000	0.000	0.000
78	A	81	TYR	0	-0.053	-0.023	9.886	-0.170	-0.170	0.000	0.000	0.000
79	A	82	GLY	0	0.007	0.018	10.940	-0.127	-0.127	0.000	0.000	0.000
80	A	83	LYS	1	0.947	0.966	13.183	0.315	0.315	0.000	0.000	0.000
81	A	84	PRO	0	-0.004	0.006	14.391	-0.085	-0.085	0.000	0.000	0.000
82	A	85	PHE	0	-0.004	-0.010	15.347	0.106	0.106	0.000	0.000	0.000
83	A	86	VAL	0	0.011	-0.016	17.234	-0.073	-0.073	0.000	0.000	0.000
84	A	87	LEU	0	-0.027	-0.014	19.161	0.050	0.050	0.000	0.000	0.000
85	A	88	ILE	0	0.012	0.027	21.399	-0.029	-0.029	0.000	0.000	0.000
86	A	89	THR	0	-0.033	-0.036	23.431	0.009	0.009	0.000	0.000	0.000
87	A	90	GLU	-1	-0.779	-0.872	26.134	-0.238	-0.238	0.000	0.000	0.000
88	A	91	PRO	0	-0.062	-0.009	29.827	-0.001	-0.001	0.000	0.000	0.000
89	A	92	TRP	0	-0.032	-0.016	31.998	0.005	0.005	0.000	0.000	0.000
90	A	93	GLY	0	0.078	0.049	29.967	0.016	0.016	0.000	0.000	0.000
91	A	94	GLU	-1	-0.897	-0.978	27.853	-0.263	-0.263	0.000	0.000	0.000
92	A	95	LYS	1	0.936	0.979	28.446	0.171	0.171	0.000	0.000	0.000
93	A	96	LEU	0	0.040	0.033	22.046	0.005	0.005	0.000	0.000	0.000
94	A	97	ASN	0	0.008	-0.037	24.124	0.029	0.029	0.000	0.000	0.000
95	A	98	GLN	0	0.039	0.002	19.812	-0.042	-0.042	0.000	0.000	0.000
96	A	99	LYS	1	0.911	0.988	20.905	0.140	0.140	0.000	0.000	0.000
97	A	100	LEU	0	0.092	0.043	20.167	-0.006	-0.006	0.000	0.000	0.000
98	A	101	VAL	0	-0.002	0.026	17.345	-0.043	-0.043	0.000	0.000	0.000
99	A	102	ASN	0	-0.006	-0.014	16.231	-0.045	-0.045	0.000	0.000	0.000
100	A	103	GLU	-1	-0.902	-0.911	15.108	-0.263	-0.263	0.000	0.000	0.000
101	A	104	LEU	0	-0.041	-0.035	14.879	-0.051	-0.051	0.000	0.000	0.000
102	A	105	SER	0	-0.048	-0.063	12.158	-0.124	-0.124	0.000	0.000	0.000
103	A	106	LYS	1	0.890	0.943	10.355	-0.008	-0.008	0.000	0.000	0.000
104	A	107	LYS	1	0.867	0.960	10.574	0.546	0.546	0.000	0.000	0.000
105	A	108	GLU	-1	-0.870	-0.937	6.669	-1.611	-1.611	0.000	0.000	0.000
106	A	109	ARG	1	0.858	0.923	8.792	0.888	0.888	0.000	0.000	0.000
107	A	110	ILE	0	-0.036	0.002	11.565	0.248	0.248	0.000	0.000	0.000
108	A	111	MET	0	0.029	0.048	14.524	-0.074	-0.074	0.000	0.000	0.000
109	A	112	ILE	0	-0.028	-0.027	17.319	0.060	0.060	0.000	0.000	0.000
110	A	113	ILE	0	0.015	0.002	20.112	-0.011	-0.011	0.000	0.000	0.000
111	A	114	CYS	0	-0.055	-0.021	22.866	0.017	0.017	0.000	0.000	0.000
112	A	115	GLY	0	0.059	0.014	25.465	0.016	0.016	0.000	0.000	0.000
113	A	116	ARG	1	0.871	0.915	29.119	0.286	0.286	0.000	0.000	0.000
114	A	117	TYR	0	-0.022	-0.003	32.140	0.003	0.003	0.000	0.000	0.000
115	A	118	GLU	-1	-0.861	-0.933	35.906	-0.177	-0.177	0.000	0.000	0.000
116	A	119	GLY	0	0.001	0.007	33.516	0.005	0.005	0.000	0.000	0.000
117	A	120	VAL	0	-0.055	-0.023	29.155	-0.006	-0.006	0.000	0.000	0.000
118	A	121	ASP	-1	-0.707	-0.801	32.355	-0.176	-0.176	0.000	0.000	0.000
119	A	122	GLU	-1	-0.791	-0.913	32.330	-0.203	-0.203	0.000	0.000	0.000
120	A	123	ARG	1	0.764	0.836	32.443	0.171	0.171	0.000	0.000	0.000
121	A	124	VAL	0	0.037	0.035	26.979	-0.004	-0.004	0.000	0.000	0.000
122	A	125	LYS	1	0.844	0.907	27.693	0.211	0.211	0.000	0.000	0.000
123	A	126	LYS	1	0.843	0.936	28.312	0.189	0.189	0.000	0.000	0.000
124	A	127	ILE	0	0.008	0.014	23.522	0.007	0.007	0.000	0.000	0.000
125	A	128	VAL	0	-0.034	-0.006	23.237	-0.039	-0.039	0.000	0.000	0.000
126	A	129	ASP	-1	-0.895	-0.920	20.497	-0.373	-0.373	0.000	0.000	0.000
127	A	130	MET	0	-0.084	-0.052	20.571	0.021	0.021	0.000	0.000	0.000
128	A	131	GLU	-1	-0.849	-0.942	24.036	-0.265	-0.265	0.000	0.000	0.000
129	A	132	ILE	0	-0.100	-0.044	22.954	0.013	0.013	0.000	0.000	0.000
130	A	133	SER	0	-0.018	-0.006	26.718	0.010	0.010	0.000	0.000	0.000
131	A	134	LEU	0	0.073	0.014	30.297	-0.006	-0.006	0.000	0.000	0.000
132	A	135	GLY	0	-0.050	-0.028	32.316	0.002	0.002	0.000	0.000	0.000
133	A	136	ASP	-1	-0.934	-0.948	33.129	-0.139	-0.139	0.000	0.000	0.000
134	A	137	PHE	0	-0.083	-0.044	30.813	0.007	0.007	0.000	0.000	0.000
135	A	138	ILE	0	0.029	0.025	34.907	-0.006	-0.006	0.000	0.000	0.000
136	A	139	LEU	0	-0.025	-0.001	29.634	0.000	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.011	-0.017	33.368	-0.001	-0.001	0.000	0.000	0.000
138	A	141	GLY	0	-0.012	-0.030	30.228	0.000	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.024	0.026	26.778	0.005	0.005	0.000	0.000	0.000
140	A	143	GLU	-1	-0.755	-0.865	24.316	-0.399	-0.399	0.000	0.000	0.000
141	A	144	ILE	0	0.017	0.001	23.656	-0.034	-0.034	0.000	0.000	0.000
142	A	145	VAL	0	0.021	0.019	23.811	-0.011	-0.011	0.000	0.000	0.000
143	A	146	ALA	0	0.025	0.013	20.468	-0.025	-0.025	0.000	0.000	0.000
144	A	147	LEU	0	-0.013	-0.005	19.484	-0.059	-0.059	0.000	0.000	0.000
145	A	148	ALA	0	0.005	0.020	19.479	-0.027	-0.027	0.000	0.000	0.000
146	A	149	VAL	0	-0.004	-0.001	17.366	-0.005	-0.005	0.000	0.000	0.000
147	A	150	ILE	0	-0.004	-0.002	14.319	-0.038	-0.038	0.000	0.000	0.000
148	A	151	ASP	-1	-0.916	-0.925	15.132	-0.498	-0.498	0.000	0.000	0.000
149	A	152	ALA	0	-0.001	-0.017	16.835	0.018	0.018	0.000	0.000	0.000
150	A	153	VAL	0	-0.005	-0.013	12.425	0.049	0.049	0.000	0.000	0.000
151	A	154	SER	0	-0.007	-0.012	11.926	-0.049	-0.049	0.000	0.000	0.000
152	A	155	ARG	1	0.940	0.964	12.648	0.301	0.301	0.000	0.000	0.000
153	A	156	VAL	0	-0.058	-0.021	14.245	0.093	0.093	0.000	0.000	0.000
154	A	157	LEU	0	0.004	0.024	8.211	0.078	0.078	0.000	0.000	0.000
155	A	158	PRO	0	0.013	0.009	8.687	0.052	0.052	0.000	0.000	0.000
156	A	159	GLY	0	0.000	-0.010	9.029	0.148	0.148	0.000	0.000	0.000
157	A	160	VAL	0	-0.022	-0.002	10.090	-0.132	-0.132	0.000	0.000	0.000
158	A	161	LEU	0	0.052	0.025	12.213	-0.026	-0.026	0.000	0.000	0.000
159	A	162	SER	0	-0.039	-0.027	15.885	0.062	0.062	0.000	0.000	0.000
160	A	163	GLH	0	-0.025	-0.003	17.131	-0.016	-0.016	0.000	0.000	0.000
161	A	164	PRO	0	0.030	0.023	18.498	0.019	0.019	0.000	0.000	0.000
162	A	179	TYR	0	-0.022	-0.022	33.621	-0.003	-0.003	0.000	0.000	0.000
163	A	180	PRO	0	-0.052	-0.017	35.603	-0.004	-0.004	0.000	0.000	0.000
164	A	181	VAL	0	0.035	0.029	32.856	0.006	0.006	0.000	0.000	0.000
165	A	182	TYR	0	0.043	0.010	36.037	-0.004	-0.004	0.000	0.000	0.000
166	A	183	THR	0	-0.001	-0.019	33.943	0.005	0.005	0.000	0.000	0.000
167	A	184	ARG	1	0.941	0.965	35.952	0.036	0.036	0.000	0.000	0.000
168	A	185	PRO	0	0.033	0.013	38.022	0.005	0.005	0.000	0.000	0.000
169	A	186	ARG	1	0.985	1.019	41.077	0.031	0.031	0.000	0.000	0.000
170	A	187	GLU	-1	-0.899	-0.971	43.392	-0.039	-0.039	0.000	0.000	0.000
171	A	188	TYR	0	-0.001	-0.009	43.494	-0.002	-0.002	0.000	0.000	0.000
172	A	189	ARG	1	0.953	0.985	45.750	0.078	0.078	0.000	0.000	0.000
173	A	190	GLY	0	0.057	0.032	48.417	0.000	0.000	0.000	0.000	0.000
174	A	191	MET	0	-0.036	-0.014	45.546	0.002	0.002	0.000	0.000	0.000
175	A	192	LYS	1	0.936	0.974	46.278	0.033	0.033	0.000	0.000	0.000
176	A	193	VAL	0	-0.020	-0.005	41.374	-0.001	-0.001	0.000	0.000	0.000
177	A	194	PRO	0	0.020	0.005	42.928	0.003	0.003	0.000	0.000	0.000
178	A	195	GLU	-1	-0.840	-0.922	44.193	-0.022	-0.022	0.000	0.000	0.000
179	A	196	GLU	-1	-0.883	-0.918	45.546	-0.020	-0.020	0.000	0.000	0.000
180	A	197	LEU	0	-0.111	-0.102	39.413	0.004	0.004	0.000	0.000	0.000
181	A	198	LEU	0	0.000	-0.049	41.039	0.000	0.000	0.000	0.000	0.000
182	A	199	SER	0	-0.047	0.007	42.522	0.001	0.001	0.000	0.000	0.000
183	A	200	GLY	0	-0.016	-0.115	42.818	-0.002	-0.002	0.000	0.000	0.000
184	A	201	HIS	0	0.077	0.015	41.239	0.003	0.003	0.000	0.000	0.000
185	A	202	HIS	0	-0.006	-0.028	43.858	0.000	0.000	0.000	0.000	0.000
186	A	203	LYS	1	0.920	1.068	43.143	0.003	0.003	0.000	0.000	0.000
187	A	204	LEU	0	-0.005	0.034	39.284	-0.003	-0.003	0.000	0.000	0.000
188	A	205	ILE	0	0.026	0.026	40.734	0.001	0.001	0.000	0.000	0.000
189	A	206	GLU	-1	-0.874	-0.953	43.125	-0.007	-0.007	0.000	0.000	0.000
190	A	207	LEU	0	-0.018	0.041	39.083	-0.005	-0.005	0.000	0.000	0.000
191	A	208	TRP	0	0.031	-0.011	34.735	-0.006	-0.006	0.000	0.000	0.000
192	A	209	LYN	0	-0.016	0.004	40.478	-0.002	-0.002	0.000	0.000	0.000
193	A	210	LEU	0	0.049	0.035	40.259	-0.003	-0.003	0.000	0.000	0.000
194	A	211	TRP	0	0.014	0.010	32.613	-0.003	-0.003	0.000	0.000	0.000
195	A	212	HIS	1	0.890	0.939	37.613	0.005	0.005	0.000	0.000	0.000
196	A	213	ARG	1	0.879	0.936	41.002	0.007	0.007	0.000	0.000	0.000
197	A	214	ILE	0	0.025	0.008	41.114	-0.003	-0.003	0.000	0.000	0.000
198	A	215	GLU	-1	-0.896	-0.934	34.971	-0.036	-0.036	0.000	0.000	0.000
199	A	216	ASN	0	0.004	-0.019	38.665	-0.005	-0.005	0.000	0.000	0.000
200	A	217	THR	0	-0.052	-0.038	41.251	-0.005	-0.005	0.000	0.000	0.000
201	A	218	VAL	0	0.038	0.002	37.889	-0.002	-0.002	0.000	0.000	0.000
202	A	219	LYS	1	0.925	0.983	33.961	0.054	0.054	0.000	0.000	0.000
203	A	220	LYS	1	0.924	0.961	39.061	0.048	0.048	0.000	0.000	0.000
204	A	221	ARG	1	0.927	0.988	41.546	0.058	0.058	0.000	0.000	0.000
205	A	222	PRO	0	-0.009	0.000	38.678	-0.001	-0.001	0.000	0.000	0.000
206	A	223	ASP	-1	-0.833	-0.912	40.000	-0.108	-0.108	0.000	0.000	0.000
207	A	224	LEU	0	-0.072	-0.068	42.642	0.004	0.004	0.000	0.000	0.000
208	A	225	ILE	0	0.010	0.022	46.381	0.002	0.002	0.000	0.000	0.000
209	A	226	PRO	0	-0.042	-0.036	46.517	0.001	0.001	0.000	0.000	0.000
210	A	227	LYS	1	0.987	1.016	40.821	0.099	0.099	0.000	0.000	0.000
211	A	228	ASP	-1	-0.841	-0.937	46.259	-0.072	-0.072	0.000	0.000	0.000
212	A	229	LEU	0	0.047	0.024	48.032	0.002	0.002	0.000	0.000	0.000
213	A	230	THR	0	-0.081	-0.045	49.350	0.003	0.003	0.000	0.000	0.000
214	A	231	GLU	-1	-0.940	-1.014	44.679	-0.080	-0.080	0.000	0.000	0.000
215	A	232	LEU	0	-0.035	0.009	45.483	0.002	0.002	0.000	0.000	0.000
216	A	233	GLU	-1	-0.958	-0.966	48.495	-0.050	-0.050	0.000	0.000	0.000
217	A	234	LYS	1	0.764	0.924	48.867	0.064	0.064	0.000	0.000	0.000
218	A	235	ASP	-1	-0.935	-0.958	47.367	-0.055	-0.055	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)