FMO DATABASE

FMODB ID: 94132

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2092198.177543
FMO2-HF: Nuclear repulsion	2017963.389286
FMO2-HF: Total energy	-74234.788256
FMO2-MP2: Total energy	-74456.944109

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.
-6.707	-4.034	5.262	-4.4	-3.537	-0.035

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 : -0.006 / q_NPA : -0.011

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	-0.046	-0.021	3.812	-1.585	-0.626	-0.009	-0.481	-0.470	0.002
4	A	9	VAL	0	0.039	0.023	6.725	0.602	0.602	0.000	0.000	0.000	0.000
5	A	10	ALA	0	-0.031	-0.015	9.848	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.006	-0.002	13.339	0.095	0.095	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.008	-0.015	16.413	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	13	PRO	0	-0.033	-0.006	19.533	0.037	0.037	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.033	-0.016	22.338	0.003	0.003	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.009	-0.002	25.725	0.015	0.015	0.000	0.000	0.000	0.000
11	A	26	PRO	0	0.035	0.017	33.445	0.000	0.000	0.000	0.000	0.000	0.000
12	A	27	LYS	1	0.843	0.914	29.693	0.108	0.108	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.076	0.052	27.770	0.000	0.000	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.069	0.009	28.841	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	30	TYR	0	-0.046	-0.006	31.399	0.008	0.008	0.000	0.000	0.000	0.000
16	A	31	GLN	0	0.022	0.003	32.117	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.052	-0.011	31.067	0.004	0.004	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.899	-0.990	33.210	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	34	GLY	0	0.031	0.033	34.560	0.000	0.000	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.040	0.035	27.086	0.003	0.003	0.000	0.000	0.000	0.000
21	A	36	THR	0	-0.007	-0.013	28.756	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.029	-0.025	27.987	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	38	ILE	0	0.010	0.002	22.990	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.866	-0.932	23.627	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.897	0.963	23.823	0.089	0.089	0.000	0.000	0.000	0.000
26	A	41	ALA	0	-0.038	-0.016	22.161	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	42	VAL	0	-0.025	-0.028	18.764	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	43	ASP	-1	-0.800	-0.899	18.956	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	44	GLY	0	0.015	0.019	19.456	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.060	-0.045	15.529	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	46	LEU	0	0.013	0.025	15.009	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.909	-0.961	15.536	-0.151	-0.151	0.000	0.000	0.000	0.000
33	A	48	SER	0	-0.157	-0.098	13.925	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.009	0.002	13.259	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.048	-0.019	8.972	0.022	0.022	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.026	-0.017	8.869	-0.334	-0.334	0.000	0.000	0.000	0.000
37	A	52	ASP	-1	-0.841	-0.902	6.465	-0.893	-0.893	0.000	0.000	0.000	0.000
38	A	53	THR	0	-0.013	-0.011	9.844	0.238	0.238	0.000	0.000	0.000	0.000
39	A	54	VAL	0	0.008	0.004	11.878	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	55	VAL	0	-0.004	0.000	14.327	0.069	0.069	0.000	0.000	0.000	0.000
41	A	56	VAL	0	0.012	0.007	16.931	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	57	ALA	0	-0.007	0.000	20.502	0.023	0.023	0.000	0.000	0.000	0.000
43	A	58	VAL	0	-0.013	0.006	22.679	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	59	PRO	0	0.034	0.007	26.372	0.006	0.006	0.000	0.000	0.000	0.000
45	A	60	ALA	0	0.053	0.010	29.264	0.003	0.003	0.000	0.000	0.000	0.000
46	A	61	ASP	-1	-0.943	-0.973	30.192	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.864	0.938	30.097	0.059	0.059	0.000	0.000	0.000	0.000
48	A	63	THR	0	-0.024	-0.004	26.227	0.002	0.002	0.000	0.000	0.000	0.000
49	A	64	ASP	-1	-0.921	-0.975	27.543	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.812	-0.920	29.594	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	66	ALA	0	-0.008	-0.010	26.046	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	67	ARG	1	0.965	0.984	24.334	0.009	0.009	0.000	0.000	0.000	0.000
53	A	68	GLN	0	-0.084	-0.031	26.334	0.002	0.002	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.031	0.000	26.581	0.002	0.002	0.000	0.000	0.000	0.000
55	A	70	LEU	0	0.015	0.007	22.147	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	GLY	0	0.023	0.014	22.972	0.001	0.001	0.000	0.000	0.000	0.000
57	A	72	HIS	0	-0.064	-0.047	20.003	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	73	ARG	1	0.856	0.949	18.672	0.074	0.074	0.000	0.000	0.000	0.000
59	A	74	ALA	0	0.032	0.016	17.681	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	75	MET	0	-0.019	0.021	16.072	0.030	0.030	0.000	0.000	0.000	0.000
61	A	76	ILE	0	-0.021	-0.014	18.910	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	77	VAL	0	-0.020	-0.013	19.243	0.018	0.018	0.000	0.000	0.000	0.000
63	A	78	ALA	0	-0.024	-0.026	22.324	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	79	GLY	0	-0.037	-0.034	24.589	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.050	0.023	26.312	0.007	0.007	0.000	0.000	0.000	0.000
66	A	81	SER	0	-0.107	-0.041	28.166	0.000	0.000	0.000	0.000	0.000	0.000
67	A	82	ASN	0	0.012	0.001	28.190	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	83	ARG	1	0.912	0.941	21.292	0.246	0.246	0.000	0.000	0.000	0.000
69	A	84	THR	0	0.024	-0.011	23.378	0.001	0.001	0.000	0.000	0.000	0.000
70	A	85	ASP	-1	-0.866	-0.921	23.390	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	86	THR	0	0.035	0.016	22.416	0.007	0.007	0.000	0.000	0.000	0.000
72	A	87	VAL	0	-0.001	0.016	18.222	0.002	0.002	0.000	0.000	0.000	0.000
73	A	88	ASN	0	0.078	0.039	18.827	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.004	0.021	19.318	0.005	0.005	0.000	0.000	0.000	0.000
75	A	90	ALA	0	-0.016	-0.042	17.883	0.011	0.011	0.000	0.000	0.000	0.000
76	A	91	LEU	0	-0.026	-0.018	14.462	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	92	THR	0	-0.060	-0.025	15.120	0.009	0.009	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.084	-0.033	16.148	0.039	0.039	0.000	0.000	0.000	0.000
79	A	94	LEU	0	0.003	0.036	10.041	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	95	SER	0	-0.037	-0.037	13.473	0.070	0.070	0.000	0.000	0.000	0.000
81	A	96	GLY	0	-0.014	-0.015	11.288	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	97	THR	0	-0.086	-0.038	11.945	0.037	0.037	0.000	0.000	0.000	0.000
83	A	98	ALA	0	0.074	0.043	7.848	0.010	0.010	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.991	-1.017	6.535	0.604	0.604	0.000	0.000	0.000	0.000
85	A	100	PRO	0	0.005	0.030	5.101	0.169	0.169	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.868	-0.940	2.150	-8.689	-7.450	5.264	-3.780	-2.724	-0.037
87	A	102	PHE	0	-0.020	-0.022	4.062	0.700	0.835	-0.001	-0.025	-0.110	0.000
88	A	103	VAL	0	-0.016	-0.012	7.037	0.089	0.089	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.003	0.024	10.444	0.076	0.076	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.004	0.016	13.106	0.067	0.067	0.000	0.000	0.000	0.000
91	A	106	HIS	0	0.100	0.042	16.680	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.900	-0.942	19.148	-0.158	-0.158	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.080	0.027	22.944	0.002	0.002	0.000	0.000	0.000	0.000
94	A	109	ALA	0	-0.069	-0.048	24.537	0.014	0.014	0.000	0.000	0.000	0.000
95	A	110	ARG	1	0.843	0.932	23.681	0.232	0.232	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.006	0.007	24.412	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	112	LEU	0	-0.024	-0.008	25.451	0.002	0.002	0.000	0.000	0.000	0.000
98	A	113	THR	0	0.001	-0.013	20.751	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	114	PRO	0	-0.020	0.001	22.312	0.003	0.003	0.000	0.000	0.000	0.000
100	A	115	PRO	0	0.095	0.042	18.232	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	116	ALA	0	0.012	0.004	17.347	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.052	-0.006	17.639	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	118	VAL	0	0.056	0.013	14.183	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	119	ALA	0	0.034	0.036	13.249	-0.100	-0.100	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.862	0.929	13.534	0.256	0.256	0.000	0.000	0.000	0.000
106	A	121	VAL	0	-0.042	-0.022	13.157	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	122	VAL	0	-0.002	-0.022	8.712	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.888	-0.959	9.923	-1.032	-1.032	0.000	0.000	0.000	0.000
109	A	124	ALA	0	-0.020	-0.006	11.639	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.055	-0.022	8.671	0.059	0.059	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.882	0.959	3.094	4.103	4.443	0.008	-0.114	-0.233	0.000
112	A	127	ASP	-1	-0.935	-0.955	8.565	-0.626	-0.626	0.000	0.000	0.000	0.000
113	A	128	GLY	0	-0.058	-0.024	10.555	0.153	0.153	0.000	0.000	0.000	0.000
114	A	129	TYR	0	-0.067	-0.035	11.897	0.069	0.069	0.000	0.000	0.000	0.000
115	A	130	ALA	0	0.040	0.016	11.647	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.012	-0.002	12.645	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	132	VAL	0	0.018	0.028	13.496	0.071	0.071	0.000	0.000	0.000	0.000
118	A	133	VAL	0	0.005	-0.006	16.005	0.001	0.001	0.000	0.000	0.000	0.000
119	A	134	PRO	0	0.019	0.032	18.493	0.021	0.021	0.000	0.000	0.000	0.000
120	A	135	VAL	0	-0.016	-0.011	20.932	0.026	0.026	0.000	0.000	0.000	0.000
121	A	136	LEU	0	0.003	0.005	24.567	0.002	0.002	0.000	0.000	0.000	0.000
122	A	137	PRO	0	-0.010	-0.001	27.977	0.004	0.004	0.000	0.000	0.000	0.000
123	A	138	LEU	0	-0.001	-0.012	31.392	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	139	SER	0	-0.024	-0.008	34.090	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.890	-0.929	37.006	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.056	-0.039	38.179	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	142	ILE	0	0.040	0.029	35.692	0.002	0.002	0.000	0.000	0.000	0.000
128	A	143	LYS	1	0.883	0.912	39.109	0.082	0.082	0.000	0.000	0.000	0.000
129	A	144	ALA	0	0.012	0.019	40.566	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.023	-0.008	41.728	0.005	0.005	0.000	0.000	0.000	0.000
131	A	146	ASP	-1	-0.780	-0.881	43.412	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	147	ALA	0	0.004	-0.025	45.764	0.000	0.000	0.000	0.000	0.000	0.000
133	A	148	ASN	0	-0.054	-0.026	46.820	0.003	0.003	0.000	0.000	0.000	0.000
134	A	149	GLY	0	-0.016	0.007	47.905	0.002	0.002	0.000	0.000	0.000	0.000
135	A	150	VAL	0	-0.037	-0.016	48.929	0.001	0.001	0.000	0.000	0.000	0.000
136	A	151	VAL	0	-0.043	-0.030	46.012	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	152	LEU	0	-0.001	-0.004	43.692	0.002	0.002	0.000	0.000	0.000	0.000
138	A	153	GLY	0	0.022	-0.001	44.696	0.002	0.002	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.023	-0.003	41.923	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	155	PRO	0	0.014	0.041	37.573	0.002	0.002	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.906	-0.950	37.758	-0.119	-0.119	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.922	0.916	37.425	0.099	0.099	0.000	0.000	0.000	0.000
143	A	158	ALA	0	-0.027	-0.007	34.536	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	159	GLY	0	0.015	0.029	31.980	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	160	LEU	0	0.011	0.004	30.754	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.902	0.950	27.449	0.182	0.182	0.000	0.000	0.000	0.000
147	A	162	ALA	0	0.001	0.003	28.954	0.002	0.002	0.000	0.000	0.000	0.000
148	A	163	VAL	0	0.076	0.034	23.041	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	164	GLN	0	-0.102	-0.070	23.151	0.008	0.008	0.000	0.000	0.000	0.000
150	A	165	THR	0	-0.045	-0.028	19.915	0.003	0.003	0.000	0.000	0.000	0.000
151	A	166	PRO	0	0.011	-0.003	15.693	0.041	0.041	0.000	0.000	0.000	0.000
152	A	167	GLN	0	0.017	-0.009	16.965	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.036	0.000	12.876	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	169	PHE	0	0.015	-0.004	11.770	0.080	0.080	0.000	0.000	0.000	0.000
155	A	170	THR	0	0.108	0.063	7.873	-0.143	-0.143	0.000	0.000	0.000	0.000
156	A	171	THR	0	-0.018	-0.002	7.521	0.239	0.239	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.813	-0.899	9.945	-0.228	-0.228	0.000	0.000	0.000	0.000
158	A	173	LEU	0	-0.021	-0.007	11.985	0.090	0.090	0.000	0.000	0.000	0.000
159	A	174	LEU	0	0.014	0.005	13.158	0.070	0.070	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.010	-0.013	12.899	0.067	0.067	0.000	0.000	0.000	0.000
161	A	176	ARG	1	0.826	0.905	14.241	0.373	0.373	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.005	-0.019	17.603	0.029	0.029	0.000	0.000	0.000	0.000
163	A	178	TYR	0	-0.113	-0.035	18.651	0.028	0.028	0.000	0.000	0.000	0.000
164	A	179	GLN	0	-0.055	-0.014	20.706	0.024	0.024	0.000	0.000	0.000	0.000
165	A	190	TYR	0	0.030	0.009	26.646	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	THR	0	-0.031	-0.040	25.784	0.010	0.010	0.000	0.000	0.000	0.000
167	A	192	ASP	-1	-0.867	-0.910	23.790	-0.268	-0.268	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.789	-0.881	18.951	-0.300	-0.300	0.000	0.000	0.000	0.000
169	A	194	ALA	0	0.036	0.007	19.621	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	195	SER	0	0.006	-0.019	20.550	0.014	0.014	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.021	-0.016	21.225	0.016	0.016	0.000	0.000	0.000	0.000
172	A	197	VAL	0	-0.017	0.004	17.404	0.007	0.007	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.919	-0.961	20.272	-0.242	-0.242	0.000	0.000	0.000	0.000
174	A	199	HIS	0	-0.100	-0.041	23.257	0.017	0.017	0.000	0.000	0.000	0.000
175	A	200	ILE	0	-0.083	-0.036	18.820	0.017	0.017	0.000	0.000	0.000	0.000
176	A	201	GLY	0	-0.037	-0.012	23.128	0.006	0.006	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.045	-0.014	19.361	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	203	GLN	0	0.001	-0.006	19.437	0.035	0.035	0.000	0.000	0.000	0.000
179	A	204	VAL	0	-0.009	-0.011	18.308	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.043	-0.002	17.367	0.043	0.043	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.020	-0.016	18.685	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	207	VAL	0	-0.013	0.003	17.280	0.002	0.002	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.898	-0.954	20.408	-0.230	-0.230	0.000	0.000	0.000	0.000
184	A	209	GLY	0	0.009	0.000	21.754	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.823	-0.945	23.596	-0.186	-0.186	0.000	0.000	0.000	0.000
186	A	211	PRO	0	-0.001	0.021	26.035	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	212	LEU	0	0.018	0.006	26.599	0.011	0.011	0.000	0.000	0.000	0.000
188	A	213	ALA	0	-0.020	-0.003	24.014	0.003	0.003	0.000	0.000	0.000	0.000
189	A	214	PHE	0	-0.047	-0.015	25.856	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.956	0.969	27.661	0.147	0.147	0.000	0.000	0.000	0.000
191	A	216	ILE	0	0.029	0.023	29.325	0.012	0.012	0.000	0.000	0.000	0.000
192	A	217	THR	0	-0.090	-0.082	31.826	0.002	0.002	0.000	0.000	0.000	0.000
193	A	218	THR	0	-0.023	-0.016	34.264	0.010	0.010	0.000	0.000	0.000	0.000
194	A	219	LYS	1	0.997	0.970	37.393	0.066	0.066	0.000	0.000	0.000	0.000
195	A	220	LEU	0	0.045	0.020	39.210	0.002	0.002	0.000	0.000	0.000	0.000
196	A	221	ASP	-1	-0.734	-0.824	34.019	-0.112	-0.112	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.024	0.008	35.190	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	LEU	0	-0.032	0.002	36.850	0.001	0.001	0.000	0.000	0.000	0.000
199	A	224	LEU	0	0.008	-0.002	33.796	0.003	0.003	0.000	0.000	0.000	0.000
200	A	225	ALA	0	-0.012	-0.004	32.866	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	226	GLN	0	-0.004	-0.020	34.267	0.003	0.003	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.023	-0.019	36.564	0.002	0.002	0.000	0.000	0.000	0.000
203	A	228	ILE	0	-0.003	0.004	31.148	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.056	-0.017	30.879	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	ARG	1	0.877	0.952	33.129	0.066	0.066	0.000	0.000	0.000	0.000
206	A	231	GLY	0	-0.042	-0.007	35.327	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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