FMO DATABASE

FMODB ID: 9G3K2

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	OptAll
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	-2391688.903991
FMO2-HF: Nuclear repulsion	2304828.926788
FMO2-HF: Total energy	-86859.977203
FMO2-MP2: Total energy	-87116.082355

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.
-5.899	-4.216	-0.01	-0.495	-1.178	-0.002

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 : -0.055 / q_NPA : -0.052

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	6	LEU	0	0.008	0.018	3.746	-0.856	0.316	-0.012	-0.404	-0.756	-0.002
4	A	7	ARG	1	0.816	0.878	4.161	4.909	5.047	-0.001	-0.010	-0.127	0.000
5	A	8	PHE	0	0.047	0.008	9.272	0.279	0.279	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.018	0.004	10.762	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.008	-0.011	15.579	0.092	0.092	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.040	0.028	18.914	0.013	0.013	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.001	-0.038	21.903	0.043	0.043	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.047	0.034	24.838	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.026	-0.017	26.353	0.019	0.019	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.037	0.013	22.149	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	16	HIS	0	0.050	0.015	22.302	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.005	0.011	23.997	0.007	0.007	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.023	0.010	18.329	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.012	0.011	18.921	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	20	CYS	0	-0.002	0.010	19.743	0.006	0.006	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.033	-0.046	18.884	0.033	0.033	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.012	-0.033	15.652	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.889	-0.917	16.479	-0.441	-0.441	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.103	-0.071	18.937	0.062	0.062	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.047	0.022	18.321	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.003	-0.015	14.971	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.075	0.056	13.942	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.920	0.980	13.097	0.260	0.260	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.074	-0.048	13.300	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.023	-0.002	10.079	0.098	0.098	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.054	0.041	8.529	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.877	0.941	9.026	0.346	0.346	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.824	0.909	8.890	-0.362	-0.362	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.019	0.028	5.363	0.725	0.725	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.780	0.874	3.873	-2.485	-2.112	0.003	-0.081	-0.295	0.000
33	A	36	VAL	0	0.023	0.008	5.726	-0.413	-0.413	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.800	-0.851	5.903	-4.828	-4.828	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.004	-0.011	9.395	0.103	0.103	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.013	-0.016	9.039	0.178	0.178	0.000	0.000	0.000	0.000
37	A	40	PRO	0	-0.035	-0.012	14.964	0.059	0.059	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.011	-0.009	16.572	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.758	-0.867	20.354	-0.348	-0.348	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.034	-0.002	24.048	0.004	0.004	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.817	0.871	26.120	0.354	0.354	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.941	-0.962	24.949	-0.363	-0.363	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.003	-0.001	20.804	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.006	0.010	26.365	0.013	0.013	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.006	-0.002	29.725	0.017	0.017	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.828	0.907	31.820	0.222	0.222	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.017	0.015	33.077	0.012	0.012	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.028	-0.005	33.943	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.009	-0.008	29.879	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.854	-0.918	32.540	-0.237	-0.237	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.825	-0.920	35.394	-0.171	-0.171	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.006	0.005	38.778	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.031	0.014	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	TYR	0	0.015	-0.014	40.193	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.016	-0.014	43.692	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.028	-0.002	45.818	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.005	0.002	42.753	0.004	0.004	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.026	-0.016	44.751	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.006	-0.002	41.719	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.078	-0.038	37.197	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.017	-0.005	34.965	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.004	-0.004	29.086	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.774	0.876	32.710	0.228	0.228	0.000	0.000	0.000	0.000
64	A	67	PRO	0	-0.005	-0.010	30.409	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.769	-0.879	29.225	-0.252	-0.252	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.024	0.017	28.063	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.025	-0.006	24.750	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	71	TYR	0	-0.054	-0.041	24.238	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.883	-0.934	24.112	-0.371	-0.371	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.012	-0.008	21.822	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.012	-0.028	19.667	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.874	-0.945	19.389	-0.470	-0.470	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.048	0.037	16.830	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.024	-0.019	14.289	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.053	-0.034	15.047	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.967	-0.978	16.130	-0.513	-0.513	0.000	0.000	0.000	0.000
77	A	80	ASN	0	-0.104	-0.056	14.699	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	81	TYR	0	-0.072	-0.039	10.054	-0.224	-0.224	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.014	0.027	10.846	-0.177	-0.177	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.854	0.929	13.431	0.452	0.452	0.000	0.000	0.000	0.000
81	A	84	PRO	0	-0.012	-0.001	14.070	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.004	-0.030	14.896	0.126	0.126	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.003	-0.001	16.926	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.002	-0.001	19.478	0.062	0.062	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.000	0.004	21.249	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.030	-0.022	23.400	0.008	0.008	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.803	-0.907	26.078	-0.215	-0.215	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.039	-0.022	29.798	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	TRP	0	-0.031	-0.011	32.029	0.011	0.011	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.101	0.053	29.988	0.015	0.015	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.866	-0.950	27.615	-0.211	-0.211	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.798	0.884	28.188	0.128	0.128	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.013	0.001	21.866	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.010	-0.020	23.757	0.027	0.027	0.000	0.000	0.000	0.000
95	A	98	GLN	0	0.059	0.005	20.220	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.861	0.933	20.423	0.141	0.141	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.053	0.030	19.829	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.019	0.018	17.257	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.023	-0.020	15.853	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.829	-0.892	14.908	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.053	-0.015	15.012	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.009	-0.020	11.805	-0.101	-0.101	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.873	0.942	10.092	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.886	0.941	10.463	0.558	0.558	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.795	-0.878	6.785	-1.721	-1.721	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.834	0.913	8.338	0.973	0.973	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.044	-0.006	11.001	0.266	0.266	0.000	0.000	0.000	0.000
108	A	111	MET	0	0.007	0.020	14.247	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	112	ILE	0	-0.036	-0.022	17.063	0.059	0.059	0.000	0.000	0.000	0.000
110	A	113	ILE	0	0.029	0.018	19.986	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	114	CYS	0	-0.039	-0.013	22.845	0.026	0.026	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.024	0.014	25.451	0.009	0.009	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.842	0.899	29.052	0.263	0.263	0.000	0.000	0.000	0.000
114	A	117	TYR	0	-0.033	-0.032	31.942	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.804	-0.905	35.680	-0.168	-0.168	0.000	0.000	0.000	0.000
116	A	119	GLY	0	-0.005	0.009	33.662	0.006	0.006	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.027	-0.016	28.879	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.754	-0.846	32.202	-0.195	-0.195	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.757	-0.892	31.805	-0.222	-0.222	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.826	0.891	32.178	0.192	0.192	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.034	0.032	26.594	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.813	0.902	27.338	0.206	0.206	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.749	0.872	28.563	0.221	0.221	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.003	0.017	23.426	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.048	-0.014	23.045	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.831	-0.902	19.901	-0.447	-0.447	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.079	-0.041	21.208	0.023	0.023	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.779	-0.902	23.702	-0.262	-0.262	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.103	-0.035	22.580	0.017	0.017	0.000	0.000	0.000	0.000
130	A	133	SER	0	0.028	0.021	26.528	0.009	0.009	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.055	0.017	30.123	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.033	-0.011	32.090	0.010	0.010	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.893	-0.919	32.922	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.047	-0.019	31.228	0.006	0.006	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.016	0.008	35.011	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.023	-0.005	29.681	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.003	-0.009	33.332	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.015	-0.015	30.500	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.022	0.030	27.002	0.009	0.009	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.764	-0.860	24.260	-0.348	-0.348	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.009	-0.006	23.579	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	145	VAL	0	0.036	0.026	24.194	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.029	0.011	20.647	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.020	-0.007	19.331	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.015	0.004	19.623	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.012	-0.011	17.160	0.019	0.019	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.015	0.014	14.304	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.869	-0.907	15.101	-0.269	-0.269	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.001	-0.009	16.565	0.043	0.043	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.007	-0.005	12.516	0.065	0.065	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.009	-0.018	12.001	0.006	0.006	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.876	0.930	12.762	0.193	0.193	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.052	-0.024	13.901	0.073	0.073	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.023	0.036	8.065	0.116	0.116	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.000	0.000	7.706	0.039	0.039	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.028	0.009	8.889	0.365	0.365	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.005	0.015	9.954	-0.098	-0.098	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.015	0.014	12.057	-0.094	-0.094	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.023	-0.022	15.378	0.103	0.103	0.000	0.000	0.000	0.000
160	A	163	GLH	0	-0.026	-0.010	16.640	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.019	0.026	17.796	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	179	TYR	0	0.015	0.008	33.470	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	180	PRO	0	-0.030	-0.020	36.029	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	181	VAL	0	0.003	0.011	32.981	0.007	0.007	0.000	0.000	0.000	0.000
165	A	182	TYR	0	0.050	0.013	36.124	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	183	THR	0	0.015	-0.004	33.822	0.008	0.008	0.000	0.000	0.000	0.000
167	A	184	ARG	1	0.945	0.976	36.033	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	185	PRO	0	0.010	-0.011	37.878	0.003	0.003	0.000	0.000	0.000	0.000
169	A	186	ARG	1	0.853	0.929	41.095	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	187	GLU	-1	-0.818	-0.902	43.484	0.011	0.011	0.000	0.000	0.000	0.000
171	A	188	TYR	0	0.015	0.008	43.443	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	189	ARG	1	0.913	0.944	44.870	0.022	0.022	0.000	0.000	0.000	0.000
173	A	190	GLY	0	0.064	0.046	48.763	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	191	MET	0	-0.019	0.003	44.643	0.001	0.001	0.000	0.000	0.000	0.000
175	A	192	LYS	1	0.852	0.913	46.326	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	193	VAL	0	-0.023	-0.011	41.086	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	194	PRO	0	0.013	0.011	42.773	0.001	0.001	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.756	-0.876	44.485	0.025	0.025	0.000	0.000	0.000	0.000
179	A	196	GLU	-1	-0.899	-0.955	45.158	0.030	0.030	0.000	0.000	0.000	0.000
180	A	197	LEU	0	-0.071	-0.050	39.742	0.005	0.005	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.063	-0.023	40.880	0.004	0.004	0.000	0.000	0.000	0.000
182	A	199	SER	0	-0.022	-0.022	43.149	0.003	0.003	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.052	0.008	42.239	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	201	HIS	0	0.060	0.040	40.376	0.002	0.002	0.000	0.000	0.000	0.000
185	A	202	HIS	0	0.006	0.001	43.509	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	203	LYS	1	0.854	0.953	43.437	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	204	LEU	0	0.011	0.018	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	205	ILE	0	0.009	0.015	40.451	0.002	0.002	0.000	0.000	0.000	0.000
189	A	206	GLU	-1	-0.853	-0.947	42.952	0.040	0.040	0.000	0.000	0.000	0.000
190	A	207	LEU	0	0.014	0.002	38.596	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	208	TRP	0	0.052	0.012	34.028	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	209	LYN	0	-0.011	0.042	40.161	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	210	LEU	0	0.055	0.033	40.662	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	211	TRP	0	0.007	-0.010	32.344	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	212	HIS	1	0.813	0.879	35.870	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	213	ARG	1	0.896	0.913	40.344	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	214	ILE	0	0.052	0.038	41.629	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	215	GLU	-1	-0.765	-0.830	35.059	0.029	0.029	0.000	0.000	0.000	0.000
199	A	216	ASN	0	0.008	-0.012	39.061	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	217	THR	0	-0.101	-0.050	40.923	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	218	VAL	0	0.072	0.025	38.081	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	219	LYS	1	0.867	0.920	33.862	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	220	LYS	1	0.895	0.951	38.532	0.006	0.006	0.000	0.000	0.000	0.000
204	A	221	ARG	1	0.872	0.941	40.944	0.015	0.015	0.000	0.000	0.000	0.000
205	A	222	PRO	0	0.020	0.021	38.037	0.001	0.001	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.839	-0.914	39.769	-0.059	-0.059	0.000	0.000	0.000	0.000
207	A	224	LEU	0	-0.108	-0.069	42.855	0.004	0.004	0.000	0.000	0.000	0.000
208	A	225	ILE	0	0.013	0.007	46.625	0.003	0.003	0.000	0.000	0.000	0.000
209	A	226	PRO	0	-0.017	-0.025	47.411	0.000	0.000	0.000	0.000	0.000	0.000
210	A	227	LYS	1	0.829	0.910	42.339	0.048	0.048	0.000	0.000	0.000	0.000
211	A	228	ASP	-1	-0.803	-0.890	45.527	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.057	0.031	47.785	0.001	0.001	0.000	0.000	0.000	0.000
213	A	230	THR	0	-0.048	-0.026	48.951	0.002	0.002	0.000	0.000	0.000	0.000
214	A	231	GLU	-1	-0.871	-0.922	43.744	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	232	LEU	0	0.017	0.008	44.680	0.002	0.002	0.000	0.000	0.000	0.000
216	A	233	GLU	-1	-0.912	-0.937	48.255	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	234	LYS	1	0.705	0.837	49.074	0.040	0.040	0.000	0.000	0.000	0.000
218	A	235	ASP	-1	-0.953	-0.960	46.799	-0.035	-0.035	0.000	0.000	0.000	0.000

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