FMO DATABASE

FMODB ID: MVQ5Z

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	OptHSide
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	-2091215.552481
FMO2-HF: Nuclear repulsion	2016979.617233
FMO2-HF: Total energy	-74235.935248
FMO2-MP2: Total energy	-74457.929438

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.
-5.592	-2.964	4.323	-3.872	-3.08	-0.027

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 : -0.009 / q_NPA : -0.010

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	-0.033	-0.020	3.812	-1.580	-0.577	-0.009	-0.511	-0.483	0.002
4	A	9	VAL	0	0.016	0.013	6.725	0.578	0.578	0.000	0.000	0.000	0.000
5	A	10	ALA	0	-0.011	-0.010	9.848	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.006	-0.002	13.339	0.089	0.089	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.003	-0.011	16.416	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	13	PRO	0	-0.036	-0.007	19.590	0.033	0.033	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.036	-0.019	22.349	0.002	0.002	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.000	0.004	25.725	0.014	0.014	0.000	0.000	0.000	0.000
11	A	26	PRO	0	0.039	0.015	33.451	0.000	0.000	0.000	0.000	0.000	0.000
12	A	27	LYS	1	0.810	0.890	29.952	0.095	0.095	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.073	0.054	27.702	0.000	0.000	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.082	0.015	28.841	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	30	TYR	0	-0.039	-0.007	31.399	0.007	0.007	0.000	0.000	0.000	0.000
16	A	31	GLN	0	0.027	0.005	32.117	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.034	0.001	30.904	0.003	0.003	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.819	-0.915	33.210	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	34	GLY	0	0.017	0.019	34.560	0.000	0.000	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.025	0.025	26.722	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	36	THR	0	-0.029	-0.020	28.841	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.023	-0.023	28.034	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	38	ILE	0	0.003	0.000	22.824	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.798	-0.880	23.627	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.883	0.950	23.823	0.074	0.074	0.000	0.000	0.000	0.000
26	A	41	ALA	0	-0.034	-0.013	22.213	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	42	VAL	0	-0.026	-0.022	18.968	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	43	ASP	-1	-0.778	-0.883	18.956	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	44	GLY	0	0.024	0.023	19.538	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.056	-0.044	15.460	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	46	LEU	0	0.016	0.020	14.909	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.917	-0.961	15.624	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	48	SER	0	-0.157	-0.091	13.954	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.008	0.003	13.339	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.037	-0.016	9.122	0.036	0.036	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.019	-0.011	8.934	-0.310	-0.310	0.000	0.000	0.000	0.000
37	A	52	ASP	-1	-0.828	-0.895	6.545	-0.685	-0.685	0.000	0.000	0.000	0.000
38	A	53	THR	0	-0.025	-0.027	9.844	0.208	0.208	0.000	0.000	0.000	0.000
39	A	54	VAL	0	0.010	0.008	11.878	-0.117	-0.117	0.000	0.000	0.000	0.000
40	A	55	VAL	0	0.007	0.006	14.304	0.063	0.063	0.000	0.000	0.000	0.000
41	A	56	VAL	0	0.006	0.007	16.926	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	57	ALA	0	0.002	0.001	20.497	0.021	0.021	0.000	0.000	0.000	0.000
43	A	58	VAL	0	-0.009	0.003	22.677	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	59	PRO	0	0.038	0.009	26.369	0.006	0.006	0.000	0.000	0.000	0.000
45	A	60	ALA	0	0.043	0.008	29.261	0.003	0.003	0.000	0.000	0.000	0.000
46	A	61	ASP	-1	-0.945	-0.977	30.188	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.809	0.875	30.269	0.049	0.049	0.000	0.000	0.000	0.000
48	A	63	THR	0	-0.007	0.004	26.103	0.003	0.003	0.000	0.000	0.000	0.000
49	A	64	ASP	-1	-0.866	-0.943	27.535	0.000	0.000	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.779	-0.863	29.584	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	66	ALA	0	0.007	-0.004	26.047	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	67	ARG	1	0.918	0.960	24.612	0.004	0.004	0.000	0.000	0.000	0.000
53	A	68	GLN	0	-0.098	-0.049	26.324	0.003	0.003	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.035	-0.005	26.855	0.002	0.002	0.000	0.000	0.000	0.000
55	A	70	LEU	0	0.016	0.008	22.349	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	GLY	0	0.029	0.015	22.972	0.002	0.002	0.000	0.000	0.000	0.000
57	A	72	HIS	0	-0.061	-0.047	20.035	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	73	ARG	1	0.773	0.885	18.657	0.060	0.060	0.000	0.000	0.000	0.000
59	A	74	ALA	0	0.029	0.015	17.671	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	75	MET	0	-0.015	0.025	15.742	0.025	0.025	0.000	0.000	0.000	0.000
61	A	76	ILE	0	-0.038	-0.019	18.900	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	77	VAL	0	-0.001	-0.005	19.350	0.016	0.016	0.000	0.000	0.000	0.000
63	A	78	ALA	0	-0.034	-0.029	22.320	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	79	GLY	0	-0.031	-0.027	24.588	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.049	0.022	26.312	0.006	0.006	0.000	0.000	0.000	0.000
66	A	81	SER	0	-0.116	-0.043	28.169	0.000	0.000	0.000	0.000	0.000	0.000
67	A	82	ASN	0	0.029	0.010	28.053	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	83	ARG	1	0.927	0.952	21.378	0.222	0.222	0.000	0.000	0.000	0.000
69	A	84	THR	0	0.020	-0.013	23.377	0.001	0.001	0.000	0.000	0.000	0.000
70	A	85	ASP	-1	-0.866	-0.930	23.388	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	86	THR	0	0.027	0.015	22.367	0.006	0.006	0.000	0.000	0.000	0.000
72	A	87	VAL	0	-0.003	0.008	18.294	0.002	0.002	0.000	0.000	0.000	0.000
73	A	88	ASN	0	0.065	0.040	18.832	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.001	0.022	19.323	0.005	0.005	0.000	0.000	0.000	0.000
75	A	90	ALA	0	-0.010	-0.039	17.999	0.010	0.010	0.000	0.000	0.000	0.000
76	A	91	LEU	0	-0.020	-0.015	14.761	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	92	THR	0	-0.076	-0.031	15.123	0.010	0.010	0.000	0.000	0.000	0.000
78	A	93	VAL	0	-0.090	-0.041	16.335	0.036	0.036	0.000	0.000	0.000	0.000
79	A	94	LEU	0	0.028	0.038	10.139	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	95	SER	0	-0.049	-0.032	13.469	0.065	0.065	0.000	0.000	0.000	0.000
81	A	96	GLY	0	-0.011	-0.011	11.221	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	97	THR	0	-0.073	-0.031	11.600	0.038	0.038	0.000	0.000	0.000	0.000
83	A	98	ALA	0	0.079	0.050	7.468	0.005	0.005	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-1.000	-1.024	6.965	0.488	0.488	0.000	0.000	0.000	0.000
85	A	100	PRO	0	0.006	0.017	5.072	0.166	0.166	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.863	-0.925	2.327	-8.582	-7.629	4.317	-3.088	-2.182	-0.029
87	A	102	PHE	0	0.000	-0.009	4.723	0.613	0.719	-0.001	-0.016	-0.089	0.000
88	A	103	VAL	0	-0.017	-0.011	7.041	0.087	0.087	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.007	0.016	10.451	0.073	0.073	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.007	0.013	13.119	0.066	0.066	0.000	0.000	0.000	0.000
91	A	106	HIS	0	0.109	0.040	16.692	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.876	-0.951	19.164	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	108	ALA	0	0.065	0.024	22.960	0.002	0.002	0.000	0.000	0.000	0.000
94	A	109	ALA	0	-0.066	-0.039	24.538	0.014	0.014	0.000	0.000	0.000	0.000
95	A	110	ARG	1	0.837	0.939	23.336	0.216	0.216	0.000	0.000	0.000	0.000
96	A	111	ALA	0	-0.001	0.000	24.436	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	112	LEU	0	-0.014	-0.006	25.451	0.002	0.002	0.000	0.000	0.000	0.000
98	A	113	THR	0	0.001	-0.010	20.736	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	114	PRO	0	-0.016	0.010	22.562	0.003	0.003	0.000	0.000	0.000	0.000
100	A	115	PRO	0	0.110	0.042	18.310	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	116	ALA	0	0.006	0.000	17.387	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.045	-0.001	17.657	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	118	VAL	0	0.043	0.008	14.105	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	119	ALA	0	0.046	0.035	13.273	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.838	0.913	13.535	0.227	0.227	0.000	0.000	0.000	0.000
106	A	121	VAL	0	-0.040	-0.025	13.353	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	122	VAL	0	-0.008	-0.017	8.586	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.892	-0.961	9.902	-1.021	-1.021	0.000	0.000	0.000	0.000
109	A	124	ALA	0	-0.015	-0.007	11.587	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.056	-0.018	8.688	0.060	0.060	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.841	0.929	3.180	5.083	5.649	0.016	-0.257	-0.326	0.000
112	A	127	ASP	-1	-0.936	-0.955	8.575	-0.569	-0.569	0.000	0.000	0.000	0.000
113	A	128	GLY	0	-0.067	-0.026	10.557	0.145	0.145	0.000	0.000	0.000	0.000
114	A	129	TYR	0	-0.069	-0.034	11.892	0.076	0.076	0.000	0.000	0.000	0.000
115	A	130	ALA	0	0.043	0.018	11.641	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.013	-0.004	12.641	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	132	VAL	0	0.022	0.030	13.688	0.066	0.066	0.000	0.000	0.000	0.000
118	A	133	VAL	0	0.011	-0.007	16.012	0.002	0.002	0.000	0.000	0.000	0.000
119	A	134	PRO	0	0.015	0.035	18.464	0.020	0.020	0.000	0.000	0.000	0.000
120	A	135	VAL	0	0.002	-0.006	20.948	0.024	0.024	0.000	0.000	0.000	0.000
121	A	136	LEU	0	0.003	0.012	24.581	0.002	0.002	0.000	0.000	0.000	0.000
122	A	137	PRO	0	-0.018	-0.004	27.993	0.003	0.003	0.000	0.000	0.000	0.000
123	A	138	LEU	0	0.002	-0.016	31.407	0.000	0.000	0.000	0.000	0.000	0.000
124	A	139	SER	0	-0.030	-0.005	34.105	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.900	-0.939	37.023	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.052	-0.037	38.192	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	142	ILE	0	0.041	0.031	35.633	0.002	0.002	0.000	0.000	0.000	0.000
128	A	143	LYS	1	0.897	0.927	39.119	0.077	0.077	0.000	0.000	0.000	0.000
129	A	144	ALA	0	0.014	0.019	40.565	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.016	-0.007	41.733	0.004	0.004	0.000	0.000	0.000	0.000
131	A	146	ASP	-1	-0.770	-0.881	43.416	-0.062	-0.062	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.002	-0.011	45.767	0.000	0.000	0.000	0.000	0.000	0.000
133	A	148	ASN	0	-0.076	-0.041	46.823	0.003	0.003	0.000	0.000	0.000	0.000
134	A	149	GLY	0	-0.014	0.006	47.914	0.002	0.002	0.000	0.000	0.000	0.000
135	A	150	VAL	0	-0.035	-0.016	48.935	0.001	0.001	0.000	0.000	0.000	0.000
136	A	151	VAL	0	-0.034	-0.029	45.776	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	152	LEU	0	-0.005	-0.004	43.634	0.002	0.002	0.000	0.000	0.000	0.000
138	A	153	GLY	0	0.022	-0.002	44.695	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.028	-0.008	41.907	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	155	PRO	0	0.011	0.034	37.639	0.002	0.002	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.902	-0.954	37.754	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.921	0.926	37.432	0.092	0.092	0.000	0.000	0.000	0.000
143	A	158	ALA	0	-0.040	-0.018	34.604	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	159	GLY	0	0.017	0.032	31.986	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	160	LEU	0	0.027	0.010	30.761	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.910	0.949	27.614	0.167	0.167	0.000	0.000	0.000	0.000
147	A	162	ALA	0	-0.008	0.004	28.967	0.002	0.002	0.000	0.000	0.000	0.000
148	A	163	VAL	0	0.070	0.030	22.990	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	164	GLN	0	-0.086	-0.067	23.207	0.010	0.010	0.000	0.000	0.000	0.000
150	A	165	THR	0	-0.046	-0.022	19.903	0.003	0.003	0.000	0.000	0.000	0.000
151	A	166	PRO	0	0.030	0.004	15.692	0.038	0.038	0.000	0.000	0.000	0.000
152	A	167	GLN	0	-0.032	-0.036	16.976	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.036	0.010	12.902	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	169	PHE	0	0.025	-0.001	11.773	0.075	0.075	0.000	0.000	0.000	0.000
155	A	170	THR	0	0.107	0.061	8.000	-0.143	-0.143	0.000	0.000	0.000	0.000
156	A	171	THR	0	-0.023	-0.012	8.043	0.191	0.191	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.794	-0.877	9.923	-0.232	-0.232	0.000	0.000	0.000	0.000
158	A	173	LEU	0	-0.008	0.003	11.965	0.081	0.081	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.002	0.001	13.148	0.064	0.064	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.010	-0.013	12.787	0.060	0.060	0.000	0.000	0.000	0.000
161	A	176	ARG	1	0.797	0.870	14.286	0.338	0.338	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.006	-0.019	17.579	0.026	0.026	0.000	0.000	0.000	0.000
163	A	178	TYR	0	-0.128	-0.057	18.806	0.030	0.030	0.000	0.000	0.000	0.000
164	A	179	GLN	0	-0.057	-0.011	20.343	0.022	0.022	0.000	0.000	0.000	0.000
165	A	190	TYR	0	0.029	0.006	26.619	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	THR	0	-0.026	-0.034	25.790	0.009	0.009	0.000	0.000	0.000	0.000
167	A	192	ASP	-1	-0.869	-0.909	23.786	-0.248	-0.248	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.786	-0.871	18.936	-0.263	-0.263	0.000	0.000	0.000	0.000
169	A	194	ALA	0	0.055	0.017	19.614	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	195	SER	0	-0.001	-0.017	20.551	0.012	0.012	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.011	-0.009	21.267	0.013	0.013	0.000	0.000	0.000	0.000
172	A	197	VAL	0	-0.010	0.005	17.424	0.006	0.006	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.922	-0.960	20.263	-0.221	-0.221	0.000	0.000	0.000	0.000
174	A	199	HIS	0	-0.098	-0.038	23.249	0.016	0.016	0.000	0.000	0.000	0.000
175	A	200	ILE	0	-0.086	-0.038	18.714	0.016	0.016	0.000	0.000	0.000	0.000
176	A	201	GLY	0	-0.038	-0.013	23.111	0.006	0.006	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.043	-0.014	19.349	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	203	GLN	0	-0.012	-0.011	19.412	0.023	0.023	0.000	0.000	0.000	0.000
179	A	204	VAL	0	-0.007	-0.008	18.301	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.064	-0.009	17.274	0.048	0.048	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.016	-0.015	18.691	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.005	0.004	17.246	0.000	0.000	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.906	-0.955	20.422	-0.222	-0.222	0.000	0.000	0.000	0.000
184	A	209	GLY	0	0.016	0.010	21.774	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.838	-0.951	23.616	-0.171	-0.171	0.000	0.000	0.000	0.000
186	A	211	PRO	0	-0.003	0.013	26.045	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	212	LEU	0	0.002	0.006	26.651	0.010	0.010	0.000	0.000	0.000	0.000
188	A	213	ALA	0	-0.002	0.001	23.916	0.003	0.003	0.000	0.000	0.000	0.000
189	A	214	PHE	0	-0.056	-0.026	25.879	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.927	0.957	27.790	0.130	0.130	0.000	0.000	0.000	0.000
191	A	216	ILE	0	0.040	0.028	29.344	0.012	0.012	0.000	0.000	0.000	0.000
192	A	217	THR	0	-0.096	-0.069	31.847	0.001	0.001	0.000	0.000	0.000	0.000
193	A	218	THR	0	-0.025	-0.038	34.282	0.010	0.010	0.000	0.000	0.000	0.000
194	A	219	LYS	1	0.996	0.969	37.413	0.058	0.058	0.000	0.000	0.000	0.000
195	A	220	LEU	0	0.039	0.025	39.441	0.002	0.002	0.000	0.000	0.000	0.000
196	A	221	ASP	-1	-0.688	-0.796	34.067	-0.098	-0.098	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.014	0.013	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	LEU	0	-0.019	0.003	36.874	0.002	0.002	0.000	0.000	0.000	0.000
199	A	224	LEU	0	0.003	-0.001	34.269	0.002	0.002	0.000	0.000	0.000	0.000
200	A	225	ALA	0	-0.016	-0.006	32.919	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	226	GLN	0	-0.025	-0.027	34.286	0.003	0.003	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.023	-0.018	36.624	0.002	0.002	0.000	0.000	0.000	0.000
203	A	228	ILE	0	0.005	0.004	31.166	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.054	-0.016	30.963	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	ARG	1	0.802	0.890	33.193	0.057	0.057	0.000	0.000	0.000	0.000
206	A	231	GLY	0	-0.032	-0.003	35.389	0.007	0.007	0.000	0.000	0.000	0.000

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