FMO DATABASE

FMODB ID: YV6K2

Calculation Name: 2ZCX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZCX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FBX0

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2163615.138964
FMO2-HF: Nuclear repulsion	2085938.608067
FMO2-HF: Total energy	-77676.530896
FMO2-MP2: Total energy	-77906.019911

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:19:GLN)

Summations of interaction energy for fragment #1(A:19:GLN)

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.
-19.074	-14.597	8.731	-4.827	-8.38	0.026

Interaction energy analysis for fragmet #1(A:19:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.020

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	21	LYS	1	0.878	0.937	3.419	-4.440	-2.537	0.011	-0.823	-1.092	0.002
4	A	22	GLN	0	0.032	0.010	2.066	-10.905	-9.241	6.382	-2.823	-5.222	0.028
5	A	23	GLN	0	0.063	0.026	1.983	-1.911	-1.001	2.338	-1.181	-2.066	-0.004
6	A	24	ARG	1	0.845	0.930	5.752	0.231	0.231	0.000	0.000	0.000	0.000
7	A	25	GLU	-1	-0.805	-0.899	7.364	1.852	1.852	0.000	0.000	0.000	0.000
8	A	26	GLU	-1	-0.928	-0.957	7.567	-1.918	-1.918	0.000	0.000	0.000	0.000
9	A	27	ALA	0	0.029	0.011	9.636	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	28	ILE	0	-0.052	-0.032	11.247	0.056	0.056	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.049	-0.022	11.055	0.024	0.024	0.000	0.000	0.000	0.000
12	A	30	ASP	-1	-0.789	-0.882	13.678	-0.536	-0.536	0.000	0.000	0.000	0.000
13	A	31	ALA	0	0.000	0.010	15.470	0.015	0.015	0.000	0.000	0.000	0.000
14	A	32	ALA	0	-0.041	-0.032	17.386	0.016	0.016	0.000	0.000	0.000	0.000
15	A	33	ARG	1	0.807	0.876	12.607	0.196	0.196	0.000	0.000	0.000	0.000
16	A	34	GLU	-1	-0.930	-0.951	19.035	-0.247	-0.247	0.000	0.000	0.000	0.000
17	A	35	LEU	0	-0.008	-0.006	21.382	0.018	0.018	0.000	0.000	0.000	0.000
18	A	36	GLY	0	-0.002	-0.021	22.797	0.012	0.012	0.000	0.000	0.000	0.000
19	A	37	THR	0	-0.080	-0.056	22.863	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	38	GLU	-1	-0.912	-0.927	25.433	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	39	ARG	1	0.786	0.881	27.371	0.018	0.018	0.000	0.000	0.000	0.000
22	A	40	GLY	0	0.014	0.035	28.166	0.009	0.009	0.000	0.000	0.000	0.000
23	A	41	ILE	0	0.024	0.003	23.583	0.006	0.006	0.000	0.000	0.000	0.000
24	A	42	ARG	1	0.739	0.856	27.107	0.007	0.007	0.000	0.000	0.000	0.000
25	A	43	GLU	-1	-0.813	-0.909	29.717	0.034	0.034	0.000	0.000	0.000	0.000
26	A	44	ILE	0	-0.021	0.018	23.585	0.005	0.005	0.000	0.000	0.000	0.000
27	A	45	THR	0	0.002	-0.004	25.851	0.034	0.034	0.000	0.000	0.000	0.000
28	A	46	LEU	0	0.021	-0.011	18.990	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	47	THR	0	-0.037	-0.036	21.509	0.017	0.017	0.000	0.000	0.000	0.000
30	A	48	ASP	-1	-0.777	-0.882	23.433	0.054	0.054	0.000	0.000	0.000	0.000
31	A	49	ILE	0	0.020	0.033	17.688	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	50	ALA	0	-0.041	-0.024	18.630	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	51	ALA	0	-0.012	-0.009	19.491	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	52	THR	0	0.004	-0.007	19.327	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.014	-0.002	14.970	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	54	GLY	0	0.030	0.035	15.931	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	55	MET	0	-0.107	-0.052	12.522	0.025	0.025	0.000	0.000	0.000	0.000
38	A	56	HIS	0	0.074	0.036	17.448	0.007	0.007	0.000	0.000	0.000	0.000
39	A	57	LYS	1	1.024	1.002	18.347	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	58	SER	0	-0.006	-0.006	19.494	0.026	0.026	0.000	0.000	0.000	0.000
41	A	59	ALA	0	0.006	0.001	14.628	0.056	0.056	0.000	0.000	0.000	0.000
42	A	60	LEU	0	0.054	0.022	14.608	0.092	0.092	0.000	0.000	0.000	0.000
43	A	61	LEU	0	-0.008	-0.004	15.350	0.056	0.056	0.000	0.000	0.000	0.000
44	A	62	ARG	1	0.863	0.944	13.210	-0.777	-0.777	0.000	0.000	0.000	0.000
45	A	63	TYR	0	-0.116	-0.053	7.783	0.193	0.193	0.000	0.000	0.000	0.000
46	A	64	PHE	0	0.054	0.017	12.631	0.082	0.082	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.812	-0.870	15.922	0.451	0.451	0.000	0.000	0.000	0.000
48	A	66	THR	0	-0.014	-0.023	19.434	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	67	ARG	1	0.848	0.909	20.002	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	68	GLU	-1	-0.825	-0.897	21.517	0.222	0.222	0.000	0.000	0.000	0.000
51	A	69	GLN	0	0.018	0.013	17.012	0.005	0.005	0.000	0.000	0.000	0.000
52	A	70	ILE	0	-0.014	0.003	16.315	0.031	0.031	0.000	0.000	0.000	0.000
53	A	71	PHE	0	0.059	0.019	17.841	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	72	LEU	0	-0.011	0.026	19.992	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	73	LYS	1	0.889	0.945	10.553	-1.258	-1.258	0.000	0.000	0.000	0.000
56	A	74	ILE	0	0.016	0.005	16.497	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.020	-0.025	17.685	-0.062	-0.062	0.000	0.000	0.000	0.000
58	A	76	ALA	0	0.015	-0.003	16.805	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.919	-0.949	12.586	0.263	0.263	0.000	0.000	0.000	0.000
60	A	78	GLY	0	0.049	0.028	16.272	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	79	TRP	0	0.010	-0.007	19.648	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	80	LYS	1	0.865	0.934	13.205	-0.216	-0.216	0.000	0.000	0.000	0.000
63	A	81	GLU	-1	-0.839	-0.871	17.410	-0.252	-0.252	0.000	0.000	0.000	0.000
64	A	82	TRP	0	0.037	0.004	18.802	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.014	-0.026	20.908	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	84	ALA	0	-0.009	0.000	18.883	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	85	GLU	-1	-0.757	-0.846	21.024	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	86	LEU	0	-0.036	-0.009	23.520	0.000	0.000	0.000	0.000	0.000	0.000
69	A	87	CYS	0	-0.034	-0.033	23.881	0.011	0.011	0.000	0.000	0.000	0.000
70	A	88	ALA	0	-0.030	-0.009	23.534	0.000	0.000	0.000	0.000	0.000	0.000
71	A	89	ARG	1	0.838	0.887	25.589	0.190	0.190	0.000	0.000	0.000	0.000
72	A	90	LEU	0	0.006	-0.001	28.822	0.007	0.007	0.000	0.000	0.000	0.000
73	A	91	ARG	1	0.820	0.909	23.507	0.153	0.153	0.000	0.000	0.000	0.000
74	A	92	GLU	-1	-0.905	-0.953	29.339	-0.167	-0.167	0.000	0.000	0.000	0.000
75	A	93	LEU	0	-0.050	-0.014	32.352	0.005	0.005	0.000	0.000	0.000	0.000
76	A	94	PRO	0	-0.030	-0.015	35.055	0.004	0.004	0.000	0.000	0.000	0.000
77	A	95	GLY	0	0.001	-0.002	38.090	0.003	0.003	0.000	0.000	0.000	0.000
78	A	96	ALA	0	-0.002	-0.009	38.855	0.005	0.005	0.000	0.000	0.000	0.000
79	A	97	ALA	0	0.000	0.006	39.618	0.002	0.002	0.000	0.000	0.000	0.000
80	A	98	PRO	0	0.060	0.022	39.481	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	99	ASP	-1	-0.795	-0.905	39.281	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	100	ALA	0	-0.036	0.001	37.965	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	101	VAL	0	0.045	0.023	34.119	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	102	GLY	0	0.013	0.008	34.656	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	103	GLN	0	-0.036	-0.030	35.100	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	104	VAL	0	0.018	0.017	30.813	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	105	PHE	0	0.031	0.012	30.931	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	106	ALA	0	-0.021	-0.008	31.250	0.000	0.000	0.000	0.000	0.000	0.000
89	A	107	ALA	0	0.032	0.017	32.314	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.066	-0.039	27.063	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	109	LEU	0	-0.004	0.009	27.342	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	110	ALA	0	-0.008	-0.011	29.092	0.001	0.001	0.000	0.000	0.000	0.000
93	A	111	ALA	0	-0.004	-0.006	28.135	0.001	0.001	0.000	0.000	0.000	0.000
94	A	112	ARG	1	0.701	0.804	22.405	0.165	0.165	0.000	0.000	0.000	0.000
95	A	113	PRO	0	0.069	0.037	26.527	0.020	0.020	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.042	0.024	21.041	0.020	0.020	0.000	0.000	0.000	0.000
97	A	115	PHE	0	0.012	0.002	22.772	0.022	0.022	0.000	0.000	0.000	0.000
98	A	116	CYS	0	-0.039	-0.006	24.431	0.025	0.025	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.788	-0.887	27.495	0.017	0.017	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.070	-0.025	21.417	0.020	0.020	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.040	-0.018	25.562	0.028	0.028	0.000	0.000	0.000	0.000
102	A	120	ALA	0	-0.017	-0.007	27.388	0.012	0.012	0.000	0.000	0.000	0.000
103	A	121	GLN	0	0.030	0.024	27.342	0.021	0.021	0.000	0.000	0.000	0.000
104	A	122	ALA	0	-0.005	0.000	25.149	0.020	0.020	0.000	0.000	0.000	0.000
105	A	123	PRO	0	-0.008	-0.017	26.471	0.024	0.024	0.000	0.000	0.000	0.000
106	A	124	LEU	0	0.040	0.025	29.443	0.009	0.009	0.000	0.000	0.000	0.000
107	A	125	ASN	0	-0.015	-0.016	24.366	0.013	0.013	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.045	-0.031	24.920	0.029	0.029	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.869	-0.899	25.960	0.163	0.163	0.000	0.000	0.000	0.000
110	A	128	ARG	1	0.829	0.873	28.949	-0.160	-0.160	0.000	0.000	0.000	0.000
111	A	129	ASN	0	-0.029	0.000	26.368	0.010	0.010	0.000	0.000	0.000	0.000
112	A	130	VAL	0	-0.013	0.000	21.156	0.024	0.024	0.000	0.000	0.000	0.000
113	A	131	SER	0	-0.002	-0.017	20.435	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.037	0.003	22.523	0.013	0.013	0.000	0.000	0.000	0.000
115	A	133	GLU	-1	-0.808	-0.885	19.868	0.468	0.468	0.000	0.000	0.000	0.000
116	A	134	SER	0	0.015	0.016	18.624	0.064	0.064	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.020	0.017	19.634	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	136	ARG	1	0.844	0.906	22.359	-0.417	-0.417	0.000	0.000	0.000	0.000
119	A	137	SER	0	-0.014	-0.021	17.299	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	PHE	0	0.025	0.010	19.435	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	139	LYS	1	0.861	0.941	20.477	-0.237	-0.237	0.000	0.000	0.000	0.000
122	A	140	ILE	0	0.038	0.016	20.525	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.017	0.005	18.097	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	142	THR	0	-0.040	-0.033	19.974	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	143	LEU	0	0.016	0.001	22.942	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	144	ASP	-1	-0.842	-0.888	20.824	0.118	0.118	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.792	-0.852	19.043	0.002	0.002	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.020	-0.011	22.850	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.026	0.019	25.917	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	148	ARG	1	0.741	0.818	19.502	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.024	0.004	24.708	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.060	0.022	27.454	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	151	ALA	0	-0.066	-0.029	28.352	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.748	-0.848	28.014	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.007	0.001	30.886	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.814	0.892	30.873	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	155	ARG	1	0.785	0.899	31.296	0.084	0.084	0.000	0.000	0.000	0.000
138	A	156	LEU	0	-0.066	-0.038	32.751	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.029	-0.025	36.476	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	158	GLY	0	0.006	0.020	38.554	0.003	0.003	0.000	0.000	0.000	0.000
141	A	159	VAL	0	-0.023	0.001	36.671	0.004	0.004	0.000	0.000	0.000	0.000
142	A	160	ASP	-1	-0.757	-0.878	38.135	0.033	0.033	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.902	-0.931	33.514	0.059	0.059	0.000	0.000	0.000	0.000
144	A	162	THR	0	-0.052	-0.048	35.075	0.006	0.006	0.000	0.000	0.000	0.000
145	A	163	GLN	0	0.069	0.028	36.820	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	164	ALA	0	-0.024	-0.002	33.114	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	165	VAL	0	-0.015	-0.014	31.608	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	ASP	-1	-0.871	-0.936	33.469	0.040	0.040	0.000	0.000	0.000	0.000
149	A	167	VAL	0	-0.022	0.000	34.039	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	168	ILE	0	0.010	0.009	28.592	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.003	0.018	31.346	0.000	0.000	0.000	0.000	0.000	0.000
152	A	170	THR	0	-0.020	-0.012	32.718	0.001	0.001	0.000	0.000	0.000	0.000
153	A	171	ALA	0	-0.019	-0.012	32.228	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	172	THR	0	-0.021	-0.032	27.874	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	173	SER	0	-0.014	-0.018	30.657	0.003	0.003	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.034	-0.008	33.049	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	175	ALA	0	0.018	0.005	31.199	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	176	GLY	0	0.049	0.022	31.063	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.007	-0.002	31.812	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.043	-0.034	35.478	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	179	TRP	0	0.039	0.005	31.114	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	180	GLN	0	-0.043	-0.012	31.453	0.004	0.004	0.000	0.000	0.000	0.000
163	A	181	MET	0	-0.062	-0.031	35.335	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.013	0.005	35.830	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	183	THR	0	-0.055	-0.036	33.133	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	184	PRO	0	0.010	0.013	36.404	0.004	0.004	0.000	0.000	0.000	0.000
167	A	185	GLY	0	0.031	0.013	37.907	0.004	0.004	0.000	0.000	0.000	0.000
168	A	186	PRO	0	0.012	-0.008	37.716	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	187	HIS	0	0.056	0.036	40.298	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	188	ILE	0	0.025	0.016	42.256	0.000	0.000	0.000	0.000	0.000	0.000
171	A	189	GLN	0	0.052	0.035	37.419	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	THR	0	-0.040	-0.028	42.634	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.013	-0.005	45.526	0.000	0.000	0.000	0.000	0.000	0.000
174	A	192	TYR	0	0.011	-0.009	42.695	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.836	0.918	40.550	0.044	0.044	0.000	0.000	0.000	0.000
176	A	194	SER	0	-0.070	-0.024	47.894	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	195	ASP	-1	-0.767	-0.859	51.008	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	196	PRO	0	0.019	-0.004	52.089	0.000	0.000	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.803	0.873	53.798	0.007	0.007	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.024	-0.007	49.035	0.002	0.002	0.000	0.000	0.000	0.000
181	A	199	ALA	0	0.044	0.032	48.478	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	HIS	0	-0.003	-0.012	47.618	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	201	ALA	0	-0.024	-0.004	45.368	0.001	0.001	0.000	0.000	0.000	0.000
184	A	202	VAL	0	-0.008	0.008	43.160	0.000	0.000	0.000	0.000	0.000	0.000
185	A	203	VAL	0	-0.069	-0.038	38.663	0.000	0.000	0.000	0.000	0.000	0.000
186	A	204	GLU	-1	-0.831	-0.917	39.014	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	205	VAL	0	0.018	0.004	33.767	0.002	0.002	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.808	-0.908	34.956	-0.088	-0.088	0.000	0.000	0.000	0.000
189	A	207	PRO	0	0.018	0.003	36.764	0.004	0.004	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.841	0.936	39.831	0.024	0.024	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.029	0.024	33.248	0.004	0.004	0.000	0.000	0.000	0.000
192	A	210	ASN	0	0.046	0.009	37.923	0.005	0.005	0.000	0.000	0.000	0.000
193	A	211	ARG	1	0.883	0.930	38.788	0.040	0.040	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.007	0.009	40.037	0.003	0.003	0.000	0.000	0.000	0.000
195	A	213	LEU	0	0.015	0.008	34.745	0.004	0.004	0.000	0.000	0.000	0.000
196	A	214	GLY	0	0.051	0.024	38.996	0.001	0.001	0.000	0.000	0.000	0.000
197	A	215	ALA	0	-0.049	-0.023	41.277	0.002	0.002	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.022	-0.005	38.451	0.002	0.002	0.000	0.000	0.000	0.000
199	A	217	LEU	0	0.012	-0.001	36.701	0.003	0.003	0.000	0.000	0.000	0.000
200	A	218	ARG	1	0.848	0.917	41.116	0.032	0.032	0.000	0.000	0.000	0.000
201	A	219	GLY	0	0.002	0.007	44.759	0.001	0.001	0.000	0.000	0.000	0.000
202	A	220	ILE	0	-0.038	-0.004	40.128	0.004	0.004	0.000	0.000	0.000	0.000
203	A	221	ALA	0	0.015	0.015	43.175	0.001	0.001	0.000	0.000	0.000	0.000
204	A	222	ASP	-1	-0.973	-0.976	44.786	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	223	GLY	0	-0.117	-0.075	46.148	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLN)