FMO DATABASE

FMODB ID: 5JZLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2155977.683075
FMO2-HF: Nuclear repulsion	2078301.680003
FMO2-HF: Total energy	-77676.003072
FMO2-MP2: Total energy	-77905.517628

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.
-12.681	-8.447	8.468	-3.371	-9.332	0.011

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 : 0.080 / q_NPA : 0.021

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	0.887	0.929	2.512	-3.958	-2.186	0.294	0.026	-2.093	0.005
4	A	22	GLN	0	0.046	0.011	1.966	-5.020	-3.901	6.284	-2.670	-4.733	0.013
5	A	23	GLN	0	0.058	0.020	2.075	-2.317	-1.094	1.891	-0.721	-2.394	-0.007
6	A	24	ARG	1	0.939	0.977	5.262	-0.213	-0.093	-0.001	-0.006	-0.112	0.000
7	A	25	GLU	-1	-0.846	-0.920	6.518	2.135	2.135	0.000	0.000	0.000	0.000
8	A	26	GLU	-1	-0.920	-0.954	7.242	-1.111	-1.111	0.000	0.000	0.000	0.000
9	A	27	ALA	0	0.015	0.011	8.929	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	28	ILE	0	-0.047	-0.036	10.627	0.003	0.003	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.035	-0.013	10.902	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	30	ASP	-1	-0.782	-0.867	13.229	-0.285	-0.285	0.000	0.000	0.000	0.000
13	A	31	ALA	0	0.012	0.018	14.993	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	32	ALA	0	-0.045	-0.033	16.541	0.000	0.000	0.000	0.000	0.000	0.000
15	A	33	ARG	1	0.801	0.862	13.277	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	34	GLU	-1	-0.936	-0.956	18.910	-0.135	-0.135	0.000	0.000	0.000	0.000
17	A	35	LEU	0	-0.016	-0.008	20.830	0.000	0.000	0.000	0.000	0.000	0.000
18	A	36	GLY	0	0.003	-0.018	22.284	0.003	0.003	0.000	0.000	0.000	0.000
19	A	37	THR	0	-0.105	-0.062	22.803	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	38	GLU	-1	-0.903	-0.923	25.195	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	39	ARG	1	0.828	0.901	26.750	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	40	GLY	0	0.034	0.044	27.756	0.007	0.007	0.000	0.000	0.000	0.000
23	A	41	ILE	0	0.031	-0.007	23.302	0.010	0.010	0.000	0.000	0.000	0.000
24	A	42	ARG	1	0.760	0.874	26.770	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	43	GLU	-1	-0.871	-0.944	28.477	0.077	0.077	0.000	0.000	0.000	0.000
26	A	44	ILE	0	-0.035	0.019	22.648	0.004	0.004	0.000	0.000	0.000	0.000
27	A	45	THR	0	-0.004	-0.015	24.980	0.035	0.035	0.000	0.000	0.000	0.000
28	A	46	LEU	0	0.012	-0.012	18.635	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	47	THR	0	-0.028	-0.035	20.817	0.022	0.022	0.000	0.000	0.000	0.000
30	A	48	ASP	-1	-0.787	-0.878	22.396	0.119	0.119	0.000	0.000	0.000	0.000
31	A	49	ILE	0	0.032	0.035	17.162	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	50	ALA	0	-0.052	-0.022	17.897	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	51	ALA	0	-0.026	-0.030	18.865	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	52	THR	0	-0.018	-0.013	18.947	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.033	-0.015	13.868	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	54	GLY	0	-0.007	0.022	15.889	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	55	MET	0	-0.107	-0.046	12.183	0.014	0.014	0.000	0.000	0.000	0.000
38	A	56	HIS	0	0.057	0.022	17.148	0.011	0.011	0.000	0.000	0.000	0.000
39	A	57	LYS	1	1.031	1.001	17.885	-0.271	-0.271	0.000	0.000	0.000	0.000
40	A	58	SER	0	-0.003	-0.004	18.880	0.033	0.033	0.000	0.000	0.000	0.000
41	A	59	ALA	0	0.009	0.001	14.043	0.059	0.059	0.000	0.000	0.000	0.000
42	A	60	LEU	0	0.043	0.020	14.106	0.104	0.104	0.000	0.000	0.000	0.000
43	A	61	LEU	0	-0.019	-0.011	15.019	0.058	0.058	0.000	0.000	0.000	0.000
44	A	62	ARG	1	0.867	0.950	12.925	-0.824	-0.824	0.000	0.000	0.000	0.000
45	A	63	TYR	0	-0.100	-0.043	7.267	0.172	0.172	0.000	0.000	0.000	0.000
46	A	64	PHE	0	0.043	0.012	12.006	0.083	0.083	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.828	-0.888	15.654	0.479	0.479	0.000	0.000	0.000	0.000
48	A	66	THR	0	0.001	-0.011	19.136	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	67	ARG	1	0.904	0.944	19.687	-0.173	-0.173	0.000	0.000	0.000	0.000
50	A	68	GLU	-1	-0.817	-0.906	21.178	0.280	0.280	0.000	0.000	0.000	0.000
51	A	69	GLN	0	0.004	0.006	16.928	0.024	0.024	0.000	0.000	0.000	0.000
52	A	70	ILE	0	-0.018	-0.001	16.015	0.047	0.047	0.000	0.000	0.000	0.000
53	A	71	PHE	0	0.053	0.012	17.606	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	72	LEU	0	-0.006	0.040	19.927	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	73	LYS	1	0.886	0.935	11.066	-1.392	-1.392	0.000	0.000	0.000	0.000
56	A	74	ILE	0	0.024	0.015	16.352	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.017	-0.027	17.865	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	76	ALA	0	-0.007	-0.012	16.978	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.928	-0.963	12.786	0.434	0.434	0.000	0.000	0.000	0.000
60	A	78	GLY	0	0.040	0.030	16.674	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	79	TRP	0	0.025	0.001	20.102	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	80	LYS	1	0.888	0.953	13.535	-0.359	-0.359	0.000	0.000	0.000	0.000
63	A	81	GLU	-1	-0.820	-0.866	17.815	-0.164	-0.164	0.000	0.000	0.000	0.000
64	A	82	TRP	0	0.045	0.013	19.166	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.020	-0.031	21.561	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	84	ALA	0	0.000	0.006	19.420	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	85	GLU	-1	-0.771	-0.846	21.527	-0.178	-0.178	0.000	0.000	0.000	0.000
68	A	86	LEU	0	-0.024	-0.017	23.799	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	87	CYS	0	-0.036	-0.042	24.421	0.004	0.004	0.000	0.000	0.000	0.000
70	A	88	ALA	0	-0.044	-0.012	23.728	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	89	ARG	1	0.869	0.909	25.785	0.139	0.139	0.000	0.000	0.000	0.000
72	A	90	LEU	0	0.010	0.002	29.101	0.004	0.004	0.000	0.000	0.000	0.000
73	A	91	ARG	1	0.843	0.918	23.820	0.115	0.115	0.000	0.000	0.000	0.000
74	A	92	GLU	-1	-0.946	-0.956	29.376	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	93	LEU	0	-0.054	-0.023	32.361	0.003	0.003	0.000	0.000	0.000	0.000
76	A	94	PRO	0	-0.043	-0.021	35.282	0.002	0.002	0.000	0.000	0.000	0.000
77	A	95	GLY	0	-0.025	-0.034	38.133	0.005	0.005	0.000	0.000	0.000	0.000
78	A	96	ALA	0	0.055	0.026	38.842	0.003	0.003	0.000	0.000	0.000	0.000
79	A	97	ALA	0	-0.021	0.000	40.425	0.003	0.003	0.000	0.000	0.000	0.000
80	A	98	PRO	0	0.059	0.021	39.908	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	99	ASP	-1	-0.821	-0.908	39.871	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	100	ALA	0	-0.032	-0.009	38.608	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	101	VAL	0	0.039	0.022	34.588	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	102	GLY	0	0.016	0.005	35.190	0.001	0.001	0.000	0.000	0.000	0.000
85	A	103	GLN	0	-0.012	-0.005	35.803	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	104	VAL	0	0.016	0.014	30.885	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	105	PHE	0	0.006	0.003	31.370	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	106	ALA	0	-0.013	-0.015	31.931	0.003	0.003	0.000	0.000	0.000	0.000
89	A	107	ALA	0	0.050	0.031	32.827	0.001	0.001	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.048	-0.029	27.539	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	LEU	0	-0.014	-0.005	28.089	0.000	0.000	0.000	0.000	0.000	0.000
92	A	110	ALA	0	0.012	0.002	29.805	0.005	0.005	0.000	0.000	0.000	0.000
93	A	111	ALA	0	-0.030	-0.001	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	112	ARG	1	0.690	0.791	22.788	0.097	0.097	0.000	0.000	0.000	0.000
95	A	113	PRO	0	0.080	0.045	27.153	0.020	0.020	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.046	0.029	21.558	0.018	0.018	0.000	0.000	0.000	0.000
97	A	115	PHE	0	0.007	-0.006	23.216	0.023	0.023	0.000	0.000	0.000	0.000
98	A	116	CYS	0	-0.017	-0.005	24.974	0.020	0.020	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.789	-0.870	27.631	0.060	0.060	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.054	-0.031	21.924	0.018	0.018	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.041	-0.008	26.020	0.025	0.025	0.000	0.000	0.000	0.000
102	A	120	ALA	0	-0.017	-0.005	27.800	0.007	0.007	0.000	0.000	0.000	0.000
103	A	121	GLN	0	0.024	0.010	26.780	0.023	0.023	0.000	0.000	0.000	0.000
104	A	122	ALA	0	0.015	0.005	25.568	0.017	0.017	0.000	0.000	0.000	0.000
105	A	123	PRO	0	-0.039	-0.026	27.039	0.022	0.022	0.000	0.000	0.000	0.000
106	A	124	LEU	0	0.034	0.013	29.907	0.006	0.006	0.000	0.000	0.000	0.000
107	A	125	ASN	0	-0.018	-0.003	24.604	0.009	0.009	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.043	-0.029	24.953	0.026	0.026	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.895	-0.919	26.214	0.184	0.184	0.000	0.000	0.000	0.000
110	A	128	ARG	1	0.844	0.881	28.564	-0.193	-0.193	0.000	0.000	0.000	0.000
111	A	129	ASN	0	-0.035	0.002	26.129	0.004	0.004	0.000	0.000	0.000	0.000
112	A	130	VAL	0	-0.010	-0.002	21.389	0.030	0.030	0.000	0.000	0.000	0.000
113	A	131	SER	0	-0.011	-0.006	20.798	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.055	0.007	23.172	0.009	0.009	0.000	0.000	0.000	0.000
115	A	133	GLU	-1	-0.802	-0.887	20.286	0.472	0.472	0.000	0.000	0.000	0.000
116	A	134	SER	0	0.005	0.010	19.003	0.069	0.069	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.014	0.006	19.987	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	136	ARG	1	0.850	0.908	22.320	-0.421	-0.421	0.000	0.000	0.000	0.000
119	A	137	SER	0	-0.006	-0.009	17.391	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	PHE	0	0.020	0.010	19.541	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	139	LYS	1	0.940	0.970	20.427	-0.262	-0.262	0.000	0.000	0.000	0.000
122	A	140	ILE	0	0.028	0.024	20.603	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.016	0.001	18.074	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	142	THR	0	-0.056	-0.040	19.981	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	143	LEU	0	-0.008	-0.024	22.829	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	144	ASP	-1	-0.859	-0.897	21.198	0.160	0.160	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.808	-0.872	19.542	0.058	0.058	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.030	-0.004	23.498	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.037	0.026	26.416	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	148	ARG	1	0.774	0.853	19.523	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.016	-0.004	25.449	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.040	0.015	28.004	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	151	ALA	0	-0.060	-0.033	28.926	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.772	-0.871	28.251	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.005	0.013	31.491	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.824	0.908	31.412	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	155	ARG	1	0.810	0.918	31.504	0.059	0.059	0.000	0.000	0.000	0.000
138	A	156	LEU	0	-0.079	-0.025	33.224	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.011	-0.026	37.019	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	158	GLY	0	-0.005	0.021	38.691	0.003	0.003	0.000	0.000	0.000	0.000
141	A	159	VAL	0	-0.020	-0.004	37.055	0.003	0.003	0.000	0.000	0.000	0.000
142	A	160	ASP	-1	-0.792	-0.906	38.013	0.045	0.045	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.896	-0.944	33.430	0.078	0.078	0.000	0.000	0.000	0.000
144	A	162	THR	0	-0.036	-0.041	35.580	0.007	0.007	0.000	0.000	0.000	0.000
145	A	163	GLN	0	0.069	0.035	37.664	0.000	0.000	0.000	0.000	0.000	0.000
146	A	164	ALA	0	-0.016	0.004	33.666	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	165	VAL	0	-0.006	-0.010	32.103	0.001	0.001	0.000	0.000	0.000	0.000
148	A	166	ASP	-1	-0.866	-0.923	34.048	0.061	0.061	0.000	0.000	0.000	0.000
149	A	167	VAL	0	-0.028	0.000	34.600	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	ILE	0	0.013	0.008	29.205	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	169	ALA	0	-0.009	0.008	32.162	0.002	0.002	0.000	0.000	0.000	0.000
152	A	170	THR	0	-0.012	-0.012	33.381	0.002	0.002	0.000	0.000	0.000	0.000
153	A	171	ALA	0	-0.023	-0.010	32.596	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	172	THR	0	-0.018	-0.028	28.437	0.001	0.001	0.000	0.000	0.000	0.000
155	A	173	SER	0	-0.014	-0.015	31.308	0.005	0.005	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.037	-0.013	33.816	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	175	ALA	0	-0.001	-0.006	31.802	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	176	GLY	0	0.040	0.019	31.799	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.011	-0.001	32.540	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.030	-0.023	36.113	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	179	TRP	0	0.040	0.006	31.649	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	180	GLN	0	-0.068	-0.037	31.710	0.004	0.004	0.000	0.000	0.000	0.000
163	A	181	MET	0	-0.067	-0.037	35.497	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.009	0.007	36.735	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	183	THR	0	-0.079	-0.040	33.661	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	184	PRO	0	0.002	0.007	36.290	0.006	0.006	0.000	0.000	0.000	0.000
167	A	185	GLY	0	0.061	0.037	37.536	0.004	0.004	0.000	0.000	0.000	0.000
168	A	186	PRO	0	0.017	-0.009	37.003	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	187	HIS	0	0.065	0.023	39.914	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	188	ILE	0	0.016	0.017	42.006	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	GLN	0	0.054	0.041	37.991	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	190	THR	0	-0.044	-0.028	42.940	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	191	LEU	0	0.003	0.007	45.670	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	TYR	0	-0.009	-0.022	43.024	0.000	0.000	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.893	0.937	41.406	0.015	0.015	0.000	0.000	0.000	0.000
176	A	194	SER	0	-0.072	-0.012	48.455	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	195	ASP	-1	-0.759	-0.855	51.188	0.006	0.006	0.000	0.000	0.000	0.000
178	A	196	PRO	0	0.034	0.005	52.401	0.000	0.000	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.799	0.865	54.531	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.034	-0.009	49.347	0.002	0.002	0.000	0.000	0.000	0.000
181	A	199	ALA	0	0.055	0.037	49.123	0.000	0.000	0.000	0.000	0.000	0.000
182	A	200	HIS	0	-0.019	-0.020	48.504	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	ALA	0	-0.045	-0.014	46.270	0.002	0.002	0.000	0.000	0.000	0.000
184	A	202	VAL	0	-0.030	-0.009	43.968	0.001	0.001	0.000	0.000	0.000	0.000
185	A	203	VAL	0	-0.061	-0.032	39.680	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	204	GLU	-1	-0.904	-0.941	40.079	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	205	VAL	0	0.007	-0.018	34.308	0.002	0.002	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.843	-0.931	35.610	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	207	PRO	0	0.008	-0.001	37.221	0.002	0.002	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.900	0.956	40.767	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.026	0.021	33.772	0.003	0.003	0.000	0.000	0.000	0.000
192	A	210	ASN	0	0.036	0.009	38.501	0.002	0.002	0.000	0.000	0.000	0.000
193	A	211	ARG	1	0.919	0.959	39.538	0.016	0.016	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.021	-0.008	40.586	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	LEU	0	0.033	0.017	35.259	0.003	0.003	0.000	0.000	0.000	0.000
196	A	214	GLY	0	0.041	0.035	39.534	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	ALA	0	-0.032	-0.028	41.775	0.001	0.001	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.029	-0.005	39.106	0.002	0.002	0.000	0.000	0.000	0.000
199	A	217	LEU	0	0.029	0.003	37.205	0.002	0.002	0.000	0.000	0.000	0.000
200	A	218	ARG	1	0.851	0.913	41.612	0.014	0.014	0.000	0.000	0.000	0.000
201	A	219	GLY	0	0.018	0.020	45.134	0.000	0.000	0.000	0.000	0.000	0.000
202	A	220	ILE	0	-0.053	-0.022	40.755	0.002	0.002	0.000	0.000	0.000	0.000
203	A	221	ALA	0	0.000	-0.007	43.542	0.001	0.001	0.000	0.000	0.000	0.000
204	A	222	ASP	-1	-1.012	-0.987	45.075	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	223	GLY	0	-0.077	-0.040	46.529	0.002	0.002	0.000	0.000	0.000	0.000

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