FMO DATABASE

FMODB ID: 7219K

Calculation Name: 3OKR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OKR

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKG9

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:

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2092643.480683
FMO2-HF: Nuclear repulsion	2018406.701153
FMO2-HF: Total energy	-74236.77953
FMO2-MP2: Total energy	-74458.629603

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:6:GLY)

Summations of interaction energy for fragment #1(A:6:GLY)

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.
-12.249	-12.717	11.811	-5.98	-5.362	-0.054

Interaction energy analysis for fragmet #1(A:6:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.028

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	8	VAL	0	-0.029	-0.020	3.858	-0.791	-0.016	-0.005	-0.387	-0.383	0.000
4	A	9	VAL	0	0.024	0.015	6.877	0.575	0.575	0.000	0.000	0.000	0.000
5	A	10	ALA	0	-0.006	0.002	9.827	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.022	0.012	13.324	0.074	0.074	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.008	-0.016	16.350	0.013	0.013	0.000	0.000	0.000	0.000
8	A	13	PRO	0	-0.033	0.001	19.755	0.028	0.028	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.018	-0.023	22.401	0.010	0.010	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.022	-0.001	25.829	0.014	0.014	0.000	0.000	0.000	0.000
11	A	26	PRO	0	0.052	0.023	33.275	0.000	0.000	0.000	0.000	0.000	0.000
12	A	27	LYS	1	0.789	0.867	30.506	0.099	0.099	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.075	0.045	27.370	0.003	0.003	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.068	0.024	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	30	TYR	0	-0.045	-0.015	31.369	0.009	0.009	0.000	0.000	0.000	0.000
16	A	31	GLN	0	0.026	0.003	32.146	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.025	-0.007	30.972	0.005	0.005	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.817	-0.912	33.077	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	34	GLY	0	0.024	0.022	34.049	0.004	0.004	0.000	0.000	0.000	0.000
20	A	35	GLN	0	-0.025	0.002	26.370	0.002	0.002	0.000	0.000	0.000	0.000
21	A	36	THR	0	-0.031	-0.011	28.531	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.069	-0.037	28.084	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	38	ILE	0	0.007	-0.009	22.628	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.764	-0.866	23.473	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.883	0.939	23.605	0.064	0.064	0.000	0.000	0.000	0.000
26	A	41	ALA	0	-0.022	-0.008	22.274	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	42	VAL	0	-0.024	-0.011	18.664	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	43	ASP	-1	-0.770	-0.876	18.841	-0.101	-0.101	0.000	0.000	0.000	0.000
29	A	44	GLY	0	0.008	0.005	19.735	0.004	0.004	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.043	-0.029	15.407	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	46	LEU	0	0.005	0.021	14.726	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.902	-0.958	15.705	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	48	SER	0	-0.125	-0.074	13.793	0.016	0.016	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.024	-0.009	13.733	0.024	0.024	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.043	-0.016	9.210	0.120	0.120	0.000	0.000	0.000	0.000
36	A	51	VAL	0	0.002	-0.013	9.202	-0.287	-0.287	0.000	0.000	0.000	0.000
37	A	52	ASP	-1	-0.824	-0.890	6.326	-0.862	-0.862	0.000	0.000	0.000	0.000
38	A	53	THR	0	-0.025	-0.023	9.306	0.191	0.191	0.000	0.000	0.000	0.000
39	A	54	VAL	0	0.001	0.007	11.757	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	55	VAL	0	0.025	0.018	14.198	0.062	0.062	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.004	-0.009	16.826	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	57	ALA	0	0.022	0.020	20.528	0.015	0.015	0.000	0.000	0.000	0.000
43	A	58	VAL	0	0.000	0.008	22.681	0.002	0.002	0.000	0.000	0.000	0.000
44	A	59	PRO	0	0.032	0.000	26.464	0.003	0.003	0.000	0.000	0.000	0.000
45	A	60	ALA	0	0.026	0.006	29.622	0.003	0.003	0.000	0.000	0.000	0.000
46	A	61	ASP	-1	-0.931	-0.975	30.526	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.803	0.874	30.480	0.082	0.082	0.000	0.000	0.000	0.000
48	A	63	THR	0	-0.005	0.010	26.138	0.000	0.000	0.000	0.000	0.000	0.000
49	A	64	ASP	-1	-0.814	-0.904	27.338	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.799	-0.859	29.492	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	66	ALA	0	0.026	-0.001	25.717	0.002	0.002	0.000	0.000	0.000	0.000
52	A	67	ARG	1	0.843	0.915	24.371	0.089	0.089	0.000	0.000	0.000	0.000
53	A	68	GLN	0	-0.072	-0.050	25.966	0.007	0.007	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.036	-0.004	26.942	0.005	0.005	0.000	0.000	0.000	0.000
55	A	70	LEU	0	0.002	0.005	22.093	0.003	0.003	0.000	0.000	0.000	0.000
56	A	71	GLY	0	0.032	0.018	23.152	0.006	0.006	0.000	0.000	0.000	0.000
57	A	72	HIS	0	-0.044	-0.041	19.424	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	73	ARG	1	0.747	0.861	18.244	0.069	0.069	0.000	0.000	0.000	0.000
59	A	74	ALA	0	0.018	0.004	17.397	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	75	MET	0	-0.011	0.020	15.514	0.025	0.025	0.000	0.000	0.000	0.000
61	A	76	ILE	0	-0.053	-0.020	18.759	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	77	VAL	0	0.015	0.004	19.584	0.019	0.019	0.000	0.000	0.000	0.000
63	A	78	ALA	0	-0.016	-0.021	22.561	0.005	0.005	0.000	0.000	0.000	0.000
64	A	79	GLY	0	0.004	-0.005	24.057	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.009	0.000	25.840	0.011	0.011	0.000	0.000	0.000	0.000
66	A	81	SER	0	-0.098	-0.039	27.898	0.004	0.004	0.000	0.000	0.000	0.000
67	A	82	ASN	0	0.022	0.004	27.994	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	83	ARG	1	0.854	0.934	21.081	0.271	0.271	0.000	0.000	0.000	0.000
69	A	84	THR	0	0.044	0.006	23.459	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	85	ASP	-1	-0.863	-0.929	23.121	-0.170	-0.170	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.007	-0.007	22.559	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	87	VAL	0	-0.005	0.006	18.107	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	88	ASN	0	0.013	0.003	18.841	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.035	-0.004	19.826	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	90	ALA	0	-0.003	-0.028	17.858	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	91	LEU	0	-0.020	-0.014	14.812	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	92	THR	0	-0.021	0.003	14.913	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.092	-0.042	17.088	0.030	0.030	0.000	0.000	0.000	0.000
79	A	94	LEU	0	0.018	0.019	10.456	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	95	SER	0	-0.061	-0.022	13.620	0.058	0.058	0.000	0.000	0.000	0.000
81	A	96	GLY	0	0.014	-0.004	10.981	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	97	THR	0	-0.083	-0.036	11.967	0.057	0.057	0.000	0.000	0.000	0.000
83	A	98	ALA	0	0.093	0.061	7.532	0.067	0.067	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-1.004	-1.016	6.998	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	100	PRO	0	0.018	0.013	4.745	-0.008	0.097	-0.001	-0.006	-0.098	0.000
86	A	101	GLU	-1	-0.851	-0.906	1.885	-15.643	-18.104	11.586	-5.006	-4.119	-0.055
87	A	102	PHE	0	-0.014	-0.026	4.240	0.804	1.010	0.001	-0.048	-0.159	0.000
88	A	103	VAL	0	-0.009	-0.006	7.263	0.066	0.066	0.000	0.000	0.000	0.000
89	A	104	LEU	0	0.002	0.009	10.566	0.117	0.117	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.012	-0.005	13.336	0.043	0.043	0.000	0.000	0.000	0.000
91	A	106	HIS	0	0.089	0.046	16.851	0.007	0.007	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.834	-0.942	19.672	-0.165	-0.165	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.065	0.033	23.405	0.007	0.007	0.000	0.000	0.000	0.000
94	A	109	ALA	0	-0.058	-0.034	24.950	0.015	0.015	0.000	0.000	0.000	0.000
95	A	110	ARG	1	0.816	0.930	23.246	0.213	0.213	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.005	0.009	24.661	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	112	LEU	0	-0.011	0.002	25.914	0.006	0.006	0.000	0.000	0.000	0.000
98	A	113	THR	0	-0.014	-0.027	20.454	0.002	0.002	0.000	0.000	0.000	0.000
99	A	114	PRO	0	0.004	0.023	22.295	0.001	0.001	0.000	0.000	0.000	0.000
100	A	115	PRO	0	0.094	0.031	18.405	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	116	ALA	0	-0.008	-0.005	17.254	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.058	-0.017	17.833	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	118	VAL	0	0.004	-0.003	13.845	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	119	ALA	0	0.059	0.034	12.952	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.815	0.902	13.122	0.126	0.126	0.000	0.000	0.000	0.000
106	A	121	VAL	0	-0.023	-0.011	13.153	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	122	VAL	0	-0.003	0.000	7.979	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.851	-0.948	9.144	-0.413	-0.413	0.000	0.000	0.000	0.000
109	A	124	ALA	0	0.010	0.009	10.762	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.053	-0.020	8.495	0.032	0.032	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.813	0.903	2.312	3.900	4.807	0.230	-0.533	-0.603	0.001
112	A	127	ASP	-1	-0.959	-0.965	7.721	-0.175	-0.175	0.000	0.000	0.000	0.000
113	A	128	GLY	0	-0.045	-0.019	10.062	0.082	0.082	0.000	0.000	0.000	0.000
114	A	129	TYR	0	-0.075	-0.038	11.013	0.043	0.043	0.000	0.000	0.000	0.000
115	A	130	ALA	0	0.027	0.004	11.502	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.018	0.006	12.590	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	132	VAL	0	-0.006	0.016	13.284	0.073	0.073	0.000	0.000	0.000	0.000
118	A	133	VAL	0	0.018	-0.004	15.831	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	134	PRO	0	0.025	0.037	18.102	0.028	0.028	0.000	0.000	0.000	0.000
120	A	135	VAL	0	-0.021	-0.017	20.531	0.012	0.012	0.000	0.000	0.000	0.000
121	A	136	LEU	0	-0.005	0.011	24.180	0.011	0.011	0.000	0.000	0.000	0.000
122	A	137	PRO	0	-0.003	-0.008	27.569	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	138	LEU	0	-0.004	-0.014	31.069	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	139	SER	0	-0.022	-0.008	33.846	0.003	0.003	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.894	-0.931	36.843	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.061	-0.042	38.108	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	142	ILE	0	0.049	0.024	35.561	0.003	0.003	0.000	0.000	0.000	0.000
128	A	143	LYS	1	0.884	0.925	39.040	0.067	0.067	0.000	0.000	0.000	0.000
129	A	144	ALA	0	0.016	0.027	40.791	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.036	-0.029	41.921	0.005	0.005	0.000	0.000	0.000	0.000
131	A	146	ASP	-1	-0.773	-0.878	43.766	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.004	-0.002	46.368	0.000	0.000	0.000	0.000	0.000	0.000
133	A	148	ASN	0	-0.089	-0.055	47.273	0.003	0.003	0.000	0.000	0.000	0.000
134	A	149	GLY	0	-0.001	0.011	48.122	0.002	0.002	0.000	0.000	0.000	0.000
135	A	150	VAL	0	-0.033	-0.018	49.153	0.001	0.001	0.000	0.000	0.000	0.000
136	A	151	VAL	0	-0.022	-0.023	45.824	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	152	LEU	0	0.014	0.008	44.133	0.002	0.002	0.000	0.000	0.000	0.000
138	A	153	GLY	0	0.015	0.008	44.633	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.027	-0.016	41.987	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	155	PRO	0	-0.002	0.012	37.692	0.003	0.003	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.848	-0.915	36.874	-0.091	-0.091	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.862	0.909	37.293	0.076	0.076	0.000	0.000	0.000	0.000
143	A	158	ALA	0	-0.016	-0.005	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	159	GLY	0	0.012	0.017	31.983	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	160	LEU	0	0.016	0.006	30.718	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.905	0.949	27.446	0.129	0.129	0.000	0.000	0.000	0.000
147	A	162	ALA	0	-0.003	0.009	29.029	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	163	VAL	0	0.052	0.027	23.338	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	164	GLN	0	-0.063	-0.051	23.018	0.010	0.010	0.000	0.000	0.000	0.000
150	A	165	THR	0	-0.029	-0.021	20.027	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	166	PRO	0	0.023	0.000	15.828	0.041	0.041	0.000	0.000	0.000	0.000
152	A	167	GLN	0	-0.023	-0.031	17.151	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.035	0.003	12.974	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	169	PHE	0	0.022	0.010	12.033	0.102	0.102	0.000	0.000	0.000	0.000
155	A	170	THR	0	0.088	0.046	8.507	-0.148	-0.148	0.000	0.000	0.000	0.000
156	A	171	THR	0	-0.015	-0.010	7.508	0.267	0.267	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.792	-0.866	10.082	-0.377	-0.377	0.000	0.000	0.000	0.000
158	A	173	LEU	0	0.006	0.011	12.149	0.106	0.106	0.000	0.000	0.000	0.000
159	A	174	LEU	0	0.019	0.029	13.448	0.091	0.091	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.003	-0.017	12.401	0.081	0.081	0.000	0.000	0.000	0.000
161	A	176	ARG	1	0.792	0.856	14.828	0.485	0.485	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.008	-0.020	17.796	0.041	0.041	0.000	0.000	0.000	0.000
163	A	178	TYR	0	-0.111	-0.063	18.453	0.048	0.048	0.000	0.000	0.000	0.000
164	A	179	GLN	0	-0.087	-0.025	18.918	0.040	0.040	0.000	0.000	0.000	0.000
165	A	190	TYR	0	0.016	0.000	26.489	0.004	0.004	0.000	0.000	0.000	0.000
166	A	191	THR	0	-0.028	-0.035	26.356	0.002	0.002	0.000	0.000	0.000	0.000
167	A	192	ASP	-1	-0.840	-0.880	23.878	-0.264	-0.264	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.736	-0.853	19.150	-0.316	-0.316	0.000	0.000	0.000	0.000
169	A	194	ALA	0	0.045	0.017	19.857	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	195	SER	0	-0.009	-0.031	20.777	0.010	0.010	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.051	-0.022	21.366	0.018	0.018	0.000	0.000	0.000	0.000
172	A	197	VAL	0	0.007	0.011	17.675	0.001	0.001	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.934	-0.965	20.539	-0.220	-0.220	0.000	0.000	0.000	0.000
174	A	199	HIS	0	-0.070	-0.028	23.603	0.018	0.018	0.000	0.000	0.000	0.000
175	A	200	ILE	0	-0.076	-0.026	19.085	0.017	0.017	0.000	0.000	0.000	0.000
176	A	201	GLY	0	-0.045	-0.018	23.300	0.001	0.001	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.034	-0.016	19.814	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	203	GLN	0	-0.031	-0.021	19.612	0.018	0.018	0.000	0.000	0.000	0.000
179	A	204	VAL	0	0.004	0.005	18.146	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.058	-0.028	16.721	0.045	0.045	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.028	-0.014	18.466	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.031	0.025	16.478	0.008	0.008	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.886	-0.947	19.795	-0.146	-0.146	0.000	0.000	0.000	0.000
184	A	209	GLY	0	0.023	0.016	21.059	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.859	-0.954	23.264	-0.099	-0.099	0.000	0.000	0.000	0.000
186	A	211	PRO	0	0.002	0.006	25.405	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	212	LEU	0	0.014	0.006	26.456	0.002	0.002	0.000	0.000	0.000	0.000
188	A	213	ALA	0	0.000	0.019	23.504	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	214	PHE	0	-0.050	-0.029	25.448	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.917	0.964	27.665	0.135	0.135	0.000	0.000	0.000	0.000
191	A	216	ILE	0	0.048	0.036	29.278	0.009	0.009	0.000	0.000	0.000	0.000
192	A	217	THR	0	-0.045	-0.031	32.030	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	218	THR	0	-0.042	-0.063	34.428	0.007	0.007	0.000	0.000	0.000	0.000
194	A	219	LYS	1	0.977	0.965	37.655	0.060	0.060	0.000	0.000	0.000	0.000
195	A	220	LEU	0	0.039	0.033	39.374	0.002	0.002	0.000	0.000	0.000	0.000
196	A	221	ASP	-1	-0.703	-0.810	34.186	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.002	0.004	35.174	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	LEU	0	-0.024	0.000	36.826	0.003	0.003	0.000	0.000	0.000	0.000
199	A	224	LEU	0	-0.008	-0.004	33.897	0.003	0.003	0.000	0.000	0.000	0.000
200	A	225	ALA	0	0.026	0.009	32.723	0.001	0.001	0.000	0.000	0.000	0.000
201	A	226	GLN	0	0.001	-0.010	33.928	0.006	0.006	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.034	-0.020	36.542	0.003	0.003	0.000	0.000	0.000	0.000
203	A	228	ILE	0	0.000	0.002	30.786	0.003	0.003	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.027	-0.004	30.728	0.004	0.004	0.000	0.000	0.000	0.000
205	A	230	ARG	1	0.781	0.881	33.064	0.049	0.049	0.000	0.000	0.000	0.000
206	A	231	GLY	0	-0.034	-0.005	35.527	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLY)