FMO DATABASE

FMODB ID: 17G4Z

Calculation Name: 2VID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VID

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXC3

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2357619.351796
FMO2-HF: Nuclear repulsion	2280534.455946
FMO2-HF: Total energy	-77084.89585
FMO2-MP2: Total energy	-77315.74311

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:1:GLU)

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

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.
-274.536	-282.407	73.606	-35.792	-29.944	0.198

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.725 / q_NPA : -0.818

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	3	ASN	0	-0.014	-0.003	2.587	-18.697	-13.377	1.963	-3.273	-4.011	0.021
4	A	4	VAL	0	0.010	0.015	3.587	0.198	0.269	0.005	0.107	-0.183	0.000
5	A	5	THR	0	-0.013	-0.012	6.996	-3.602	-3.602	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.943	0.971	9.913	-17.216	-17.216	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.002	-0.001	13.368	0.517	0.517	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.861	0.924	11.779	-25.081	-25.081	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.823	-0.919	17.329	13.383	13.383	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.020	-0.020	18.307	0.549	0.549	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.053	-0.027	20.086	-0.453	-0.453	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.051	0.037	18.206	-0.564	-0.564	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.013	0.026	19.005	0.632	0.632	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.003	-0.014	14.936	0.223	0.223	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.021	-0.057	12.589	-1.009	-1.009	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.019	-0.023	18.540	-0.399	-0.399	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.046	0.033	20.609	-0.791	-0.791	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.033	-0.006	17.165	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.020	-0.014	20.580	-0.672	-0.672	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.016	-0.010	21.333	0.617	0.617	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.031	0.012	22.517	-0.671	-0.671	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.890	0.936	23.836	-10.997	-10.997	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.020	-0.051	21.773	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.013	0.014	19.383	0.292	0.292	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.009	0.001	16.704	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.040	0.030	19.364	-0.448	-0.448	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.025	-0.013	18.374	0.462	0.462	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.019	0.012	21.367	-0.504	-0.504	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.016	-0.022	23.107	0.470	0.470	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.020	0.005	25.363	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.975	1.007	28.979	-8.523	-8.523	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.066	-0.031	31.962	0.055	0.055	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.001	-0.018	28.170	-0.243	-0.243	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.000	0.003	24.689	0.415	0.415	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.006	0.006	21.333	-0.419	-0.419	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.014	-0.018	21.149	0.466	0.466	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.021	-0.021	17.992	0.160	0.160	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.861	0.946	21.744	-11.332	-11.332	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.720	0.823	18.221	-14.202	-14.202	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.007	-0.007	21.028	-0.126	-0.126	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.010	-0.016	23.907	-0.346	-0.346	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.931	0.977	25.579	-10.940	-10.940	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.062	-0.030	25.901	-0.519	-0.519	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.018	0.009	26.037	0.047	0.047	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.900	0.939	30.837	-8.539	-8.539	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.024	-0.005	33.920	0.175	0.175	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.003	0.000	35.941	-0.207	-0.207	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.843	-0.889	31.963	9.035	9.035	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.947	0.964	31.956	-8.488	-8.488	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.010	0.014	26.772	0.245	0.245	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.018	-0.011	26.522	-0.423	-0.423	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.015	0.014	25.488	0.558	0.558	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.862	0.934	22.285	-13.007	-13.007	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.020	-0.006	22.571	-0.143	-0.143	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.006	-0.023	22.122	0.394	0.394	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.009	-0.002	20.773	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.902	-0.923	23.150	11.755	11.755	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.990	0.970	26.897	-9.860	-9.860	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.009	0.023	27.812	-0.277	-0.277	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.024	0.013	26.594	0.378	0.378	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.012	-0.009	27.267	-0.267	-0.267	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.060	0.044	28.617	-0.232	-0.232	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.044	-0.007	29.900	0.435	0.435	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.001	-0.019	30.159	-0.400	-0.400	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.050	0.023	32.280	0.119	0.119	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.021	-0.007	29.717	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.882	0.920	33.419	-8.805	-8.805	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.937	0.966	34.017	-8.689	-8.689	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.027	0.024	29.879	0.318	0.318	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.029	-0.013	30.770	-0.329	-0.329	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.027	0.006	28.514	0.550	0.550	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.015	0.010	25.656	-0.312	-0.312	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.002	-0.001	28.481	0.083	0.083	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.085	0.048	27.803	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.925	0.960	21.998	-12.205	-12.205	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.784	-0.861	21.646	12.184	12.184	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.708	-0.837	19.794	12.432	12.432	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.014	-0.013	20.985	0.541	0.541	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.020	-0.016	23.232	-0.597	-0.597	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.039	0.017	25.491	0.472	0.472	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.023	-0.001	26.783	-0.372	-0.372	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.007	-0.012	29.209	0.024	0.024	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.005	-0.006	30.275	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.920	-0.975	33.083	7.986	7.986	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.827	-0.895	35.144	8.789	8.789	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.910	0.963	36.143	-7.538	-7.538	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.011	-0.015	34.644	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.056	-0.035	35.654	-0.290	-0.290	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.944	-0.975	34.704	8.742	8.742	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.927	0.964	34.524	-8.050	-8.050	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.081	0.049	32.033	0.150	0.150	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.046	-0.036	29.870	-0.351	-0.351	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.878	0.947	30.404	-10.423	-10.423	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.008	0.004	33.889	-0.199	-0.199	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.012	-0.028	35.193	0.168	0.168	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.035	0.031	35.402	0.301	0.301	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.075	0.027	27.700	0.288	0.288	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.010	-0.039	30.812	0.677	0.677	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.890	-0.907	31.227	9.370	9.370	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.056	-0.050	29.493	0.300	0.300	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.022	0.015	25.922	0.521	0.521	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.001	0.000	22.793	-0.208	-0.208	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.004	0.009	23.400	0.628	0.628	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.023	0.001	17.972	0.278	0.278	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.905	0.952	21.226	-15.672	-15.672	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.010	-0.020	20.620	0.668	0.668	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.023	0.018	17.670	-0.357	-0.357	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.035	-0.026	19.769	-0.625	-0.625	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.014	-0.009	19.269	-0.789	-0.789	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.030	-0.015	14.157	0.892	0.892	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.867	0.930	13.820	-23.608	-23.608	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.053	0.010	11.803	1.950	1.950	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.013	0.001	9.392	-1.425	-1.425	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.858	-0.908	8.409	28.116	28.116	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.787	0.837	1.621	-145.298	-161.985	43.034	-17.017	-9.330	0.186
116	A	116	ILE	0	-0.040	-0.012	6.393	-5.840	-5.840	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.864	0.922	6.599	-21.660	-21.660	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.011	0.003	7.653	-4.434	-4.434	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.006	0.001	9.895	0.730	0.730	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.055	0.010	12.798	-1.449	-1.449	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.050	-0.023	14.984	0.441	0.441	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.053	0.043	11.900	-1.280	-1.280	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.073	0.028	12.643	-0.374	-0.374	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.030	-0.048	17.319	-0.203	-0.203	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.088	0.055	17.247	-0.807	-0.807	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.788	0.914	18.731	-15.238	-15.238	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.038	0.015	24.418	-0.541	-0.541	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.872	0.956	23.720	-11.611	-11.611	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.014	0.023	21.798	0.400	0.400	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.016	-0.015	16.889	-0.130	-0.130	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.007	0.015	15.547	0.390	0.390	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.002	-0.017	11.185	-0.516	-0.516	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.809	-0.894	8.325	28.799	28.799	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.047	-0.038	5.855	3.767	3.767	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.001	0.002	1.962	-18.522	-18.036	5.298	-2.931	-2.853	0.044
136	A	136	GLY	0	0.045	0.019	2.527	2.445	5.998	2.950	-3.549	-2.954	0.004
137	A	137	PRO	0	-0.021	0.013	2.732	-12.416	-11.014	0.482	-0.127	-1.757	0.010
138	A	138	VAL	0	0.018	0.000	5.685	-3.765	-3.765	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.074	-0.039	6.639	0.625	0.625	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.000	-0.008	9.347	-2.072	-2.072	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.010	-0.015	12.865	0.709	0.709	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.885	-0.927	15.633	13.367	13.367	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.025	18.606	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.113	-0.106	20.020	0.553	0.553	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.035	-0.004	15.504	0.481	0.481	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.006	0.006	11.682	0.165	0.165	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.024	0.016	8.819	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.046	0.016	6.536	0.800	0.800	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.024	0.020	2.503	-1.407	-0.392	2.722	-1.790	-1.946	-0.011
150	A	150	ALA	0	0.039	0.022	1.899	5.045	2.064	10.137	-3.794	-3.362	-0.030
151	A	151	HIS	0	-0.031	-0.003	3.784	-3.449	-3.136	0.001	-0.042	-0.272	0.000
152	A	152	THR	0	-0.013	0.010	5.821	1.087	1.087	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.830	-0.903	9.351	18.239	18.239	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.035	0.009	12.851	0.065	0.065	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.004	0.003	16.023	-0.375	-0.375	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.003	-0.012	11.662	0.141	0.141	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.013	0.035	14.519	0.124	0.124	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.035	0.014	16.956	-0.419	-0.419	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.016	-0.026	13.519	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.020	0.024	15.093	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.022	0.002	10.192	1.305	1.305	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.046	-0.016	11.839	-1.704	-1.704	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.083	0.024	11.215	3.150	3.150	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.024	-0.003	10.801	-0.304	-0.304	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.049	-0.020	11.955	-0.439	-0.439	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.013	0.014	13.856	0.089	0.089	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.780	-0.863	15.436	15.958	15.958	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.033	-0.018	15.873	1.524	1.524	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.003	-0.013	12.768	-0.851	-0.851	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.003	15.422	-0.468	-0.468	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.083	-0.008	15.828	0.277	0.277	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.003	-0.019	10.454	-0.943	-0.943	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.068	-0.036	14.098	-1.136	-1.136	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.022	0.020	13.652	-0.846	-0.846	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.012	0.001	9.628	1.248	1.248	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.803	-0.829	9.619	17.086	17.086	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.051	0.031	10.207	0.616	0.616	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.770	0.860	8.907	-19.403	-19.403	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.023	0.000	8.223	-0.446	-0.446	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.873	-0.910	6.483	21.221	21.221	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.786	-0.881	3.930	24.866	25.501	0.000	-0.206	-0.429	0.000
182	A	182	ASN	0	-0.051	-0.045	1.956	-2.191	-3.293	7.016	-3.276	-2.638	-0.026
183	A	183	ARG	1	0.879	0.972	3.450	-22.039	-21.980	-0.001	0.118	-0.177	0.000
184	A	184	ASN	0	0.043	0.006	4.466	4.040	4.085	-0.001	-0.012	-0.032	0.000
185	A	185	ALA	0	-0.006	0.000	6.915	-1.755	-1.755	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.066	-0.080	8.524	0.706	0.706	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.010	-0.024	11.785	-0.176	-0.176	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.049	-0.012	13.897	-0.467	-0.467	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.042	0.020	16.253	0.606	0.606	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.002	-0.011	18.055	-0.961	-0.961	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.069	0.036	21.388	-0.144	-0.144	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.036	-0.004	23.788	-0.135	-0.135	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.959	-0.975	27.399	10.034	10.034	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.033	0.023	22.682	-0.187	-0.187	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.888	0.949	23.456	-13.526	-13.526	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.970	0.997	26.940	-9.840	-9.840	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.050	0.040	27.683	-0.187	-0.187	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.002	-0.010	24.203	-0.127	-0.127	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.008	0.000	28.675	-0.190	-0.190	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.902	-0.957	31.152	8.857	8.857	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.070	-0.047	31.302	-0.493	-0.493	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.012	0.015	28.044	0.045	0.045	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.816	-0.880	32.020	8.331	8.331	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.821	0.911	34.540	-9.030	-9.030	0.000	0.000	0.000	0.000

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