FMO DATABASE

FMODB ID: 4JRMN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2156387.364528
FMO2-HF: Nuclear repulsion	2078712.516677
FMO2-HF: Total energy	-77674.84785
FMO2-MP2: Total energy	-77904.527872

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.
-12.381	-7.932	8.292	-3.462	-9.28	0.002

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 : 0.034

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	0.953	0.960	2.528	-5.092	-2.881	0.367	-0.356	-2.222	0.009
4	A	22	GLN	0	0.053	0.011	2.202	-4.545	-3.140	4.425	-1.955	-3.876	0.003
5	A	23	GLN	0	0.059	0.024	2.051	-1.479	-0.766	3.501	-1.143	-3.072	-0.010
6	A	24	ARG	1	0.900	0.955	4.824	-0.530	-0.410	-0.001	-0.008	-0.110	0.000
7	A	25	GLU	-1	-0.957	-0.982	6.505	2.042	2.042	0.000	0.000	0.000	0.000
8	A	26	GLU	-1	-0.918	-0.960	7.048	-0.755	-0.755	0.000	0.000	0.000	0.000
9	A	27	ALA	0	0.031	0.024	8.615	-0.125	-0.125	0.000	0.000	0.000	0.000
10	A	28	ILE	0	-0.055	-0.041	10.586	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.043	-0.012	11.384	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	30	ASP	-1	-0.828	-0.909	12.252	-0.202	-0.202	0.000	0.000	0.000	0.000
13	A	31	ALA	0	0.016	0.017	14.683	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	32	ALA	0	-0.057	-0.035	16.319	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	33	ARG	1	0.821	0.875	13.504	-0.100	-0.100	0.000	0.000	0.000	0.000
16	A	34	GLU	-1	-0.923	-0.953	18.436	-0.073	-0.073	0.000	0.000	0.000	0.000
17	A	35	LEU	0	-0.013	-0.010	20.529	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	36	GLY	0	-0.007	-0.038	22.026	0.000	0.000	0.000	0.000	0.000	0.000
19	A	37	THR	0	-0.100	-0.040	22.590	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	38	GLU	-1	-1.000	-0.995	24.854	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	39	ARG	1	0.934	0.979	26.405	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	40	GLY	0	0.042	0.045	27.501	0.006	0.006	0.000	0.000	0.000	0.000
23	A	41	ILE	0	0.041	0.016	23.323	0.011	0.011	0.000	0.000	0.000	0.000
24	A	42	ARG	1	0.841	0.914	26.633	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	43	GLU	-1	-0.918	-0.955	28.270	0.087	0.087	0.000	0.000	0.000	0.000
26	A	44	ILE	0	-0.035	0.020	22.503	0.005	0.005	0.000	0.000	0.000	0.000
27	A	45	THR	0	-0.011	0.003	24.842	0.034	0.034	0.000	0.000	0.000	0.000
28	A	46	LEU	0	0.028	-0.014	18.781	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	47	THR	0	-0.013	-0.033	20.817	0.028	0.028	0.000	0.000	0.000	0.000
30	A	48	ASP	-1	-0.820	-0.903	22.321	0.157	0.157	0.000	0.000	0.000	0.000
31	A	49	ILE	0	0.033	0.032	17.055	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	50	ALA	0	-0.051	-0.025	17.826	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	51	ALA	0	-0.020	-0.027	18.727	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	52	THR	0	-0.023	-0.009	18.400	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.036	-0.017	13.932	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	54	GLY	0	-0.005	0.023	15.636	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	55	MET	0	-0.097	-0.031	12.452	0.031	0.031	0.000	0.000	0.000	0.000
38	A	56	HIS	0	0.052	0.016	17.206	0.006	0.006	0.000	0.000	0.000	0.000
39	A	57	LYS	1	1.032	0.999	17.917	-0.301	-0.301	0.000	0.000	0.000	0.000
40	A	58	SER	0	-0.010	-0.009	18.915	0.038	0.038	0.000	0.000	0.000	0.000
41	A	59	ALA	0	0.022	0.005	14.048	0.059	0.059	0.000	0.000	0.000	0.000
42	A	60	LEU	0	0.030	0.018	14.110	0.113	0.113	0.000	0.000	0.000	0.000
43	A	61	LEU	0	0.002	-0.004	15.226	0.052	0.052	0.000	0.000	0.000	0.000
44	A	62	ARG	1	0.864	0.949	12.936	-0.917	-0.917	0.000	0.000	0.000	0.000
45	A	63	TYR	0	-0.093	-0.041	7.712	0.217	0.217	0.000	0.000	0.000	0.000
46	A	64	PHE	0	0.019	0.002	12.002	0.063	0.063	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.890	-0.942	15.918	0.482	0.482	0.000	0.000	0.000	0.000
48	A	66	THR	0	0.010	-0.006	19.454	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	67	ARG	1	0.944	0.967	19.858	-0.193	-0.193	0.000	0.000	0.000	0.000
50	A	68	GLU	-1	-0.816	-0.900	21.253	0.286	0.286	0.000	0.000	0.000	0.000
51	A	69	GLN	0	0.042	0.036	17.149	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	70	ILE	0	-0.018	-0.002	16.116	0.041	0.041	0.000	0.000	0.000	0.000
53	A	71	PHE	0	0.049	0.009	17.630	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	72	LEU	0	0.004	0.038	20.055	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	73	LYS	1	0.944	0.972	12.137	-1.136	-1.136	0.000	0.000	0.000	0.000
56	A	74	ILE	0	0.032	0.018	16.414	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.012	-0.027	17.847	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	76	ALA	0	-0.021	-0.019	17.465	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.893	-0.933	13.053	0.334	0.334	0.000	0.000	0.000	0.000
60	A	78	GLY	0	0.034	0.023	17.230	-0.065	-0.065	0.000	0.000	0.000	0.000
61	A	79	TRP	0	0.025	0.001	20.780	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	80	LYS	1	0.917	0.963	13.717	-0.314	-0.314	0.000	0.000	0.000	0.000
63	A	81	GLU	-1	-0.828	-0.890	18.761	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	82	TRP	0	0.045	0.014	20.018	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.016	-0.016	22.362	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	84	ALA	0	-0.009	-0.004	20.171	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	85	GLU	-1	-0.835	-0.889	22.288	-0.184	-0.184	0.000	0.000	0.000	0.000
68	A	86	LEU	0	-0.030	-0.024	24.605	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	87	CYS	0	-0.022	-0.031	25.125	0.001	0.001	0.000	0.000	0.000	0.000
70	A	88	ALA	0	-0.049	-0.015	24.465	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	89	ARG	1	0.867	0.909	26.492	0.134	0.134	0.000	0.000	0.000	0.000
72	A	90	LEU	0	0.019	0.003	29.844	0.003	0.003	0.000	0.000	0.000	0.000
73	A	91	ARG	1	0.912	0.963	24.260	0.138	0.138	0.000	0.000	0.000	0.000
74	A	92	GLU	-1	-0.957	-0.963	29.811	-0.172	-0.172	0.000	0.000	0.000	0.000
75	A	93	LEU	0	-0.062	-0.028	33.017	0.004	0.004	0.000	0.000	0.000	0.000
76	A	94	PRO	0	-0.053	-0.021	35.966	0.001	0.001	0.000	0.000	0.000	0.000
77	A	95	GLY	0	-0.023	-0.039	38.835	0.006	0.006	0.000	0.000	0.000	0.000
78	A	96	ALA	0	0.064	0.019	39.490	0.003	0.003	0.000	0.000	0.000	0.000
79	A	97	ALA	0	-0.024	0.006	41.134	0.003	0.003	0.000	0.000	0.000	0.000
80	A	98	PRO	0	0.048	0.015	40.658	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	99	ASP	-1	-0.864	-0.948	40.652	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	100	ALA	0	-0.041	-0.016	39.340	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	101	VAL	0	0.034	0.023	35.321	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	102	GLY	0	0.016	-0.001	35.989	0.001	0.001	0.000	0.000	0.000	0.000
85	A	103	GLN	0	-0.003	-0.004	36.882	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	104	VAL	0	0.017	0.016	31.754	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	105	PHE	0	-0.002	-0.002	32.157	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	ALA	0	-0.013	-0.015	32.789	0.004	0.004	0.000	0.000	0.000	0.000
89	A	107	ALA	0	0.054	0.032	33.667	0.002	0.002	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.039	-0.026	28.398	0.000	0.000	0.000	0.000	0.000	0.000
91	A	109	LEU	0	-0.018	0.005	28.928	0.001	0.001	0.000	0.000	0.000	0.000
92	A	110	ALA	0	0.020	0.008	30.688	0.006	0.006	0.000	0.000	0.000	0.000
93	A	111	ALA	0	-0.026	0.000	29.482	0.000	0.000	0.000	0.000	0.000	0.000
94	A	112	ARG	1	0.750	0.841	24.036	0.078	0.078	0.000	0.000	0.000	0.000
95	A	113	PRO	0	0.070	0.037	27.759	0.018	0.018	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.084	0.047	21.372	0.016	0.016	0.000	0.000	0.000	0.000
97	A	115	PHE	0	-0.009	-0.012	23.567	0.022	0.022	0.000	0.000	0.000	0.000
98	A	116	CYS	0	-0.016	-0.001	25.177	0.018	0.018	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.830	-0.914	27.257	0.066	0.066	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.064	-0.033	21.854	0.016	0.016	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.058	-0.013	25.987	0.022	0.022	0.000	0.000	0.000	0.000
102	A	120	ALA	0	-0.003	0.000	28.127	0.005	0.005	0.000	0.000	0.000	0.000
103	A	121	GLN	0	-0.009	-0.003	26.177	0.020	0.020	0.000	0.000	0.000	0.000
104	A	122	ALA	0	0.017	0.005	25.905	0.016	0.016	0.000	0.000	0.000	0.000
105	A	123	PRO	0	-0.049	-0.029	27.253	0.022	0.022	0.000	0.000	0.000	0.000
106	A	124	LEU	0	0.063	0.023	30.091	0.006	0.006	0.000	0.000	0.000	0.000
107	A	125	ASN	0	-0.026	-0.009	24.740	0.015	0.015	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.052	-0.038	25.194	0.025	0.025	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.956	-0.976	26.450	0.185	0.185	0.000	0.000	0.000	0.000
110	A	128	ARG	1	0.880	0.924	28.816	-0.196	-0.196	0.000	0.000	0.000	0.000
111	A	129	ASN	0	-0.042	0.004	26.269	0.006	0.006	0.000	0.000	0.000	0.000
112	A	130	VAL	0	-0.001	0.003	21.742	0.032	0.032	0.000	0.000	0.000	0.000
113	A	131	SER	0	0.000	0.013	20.965	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.079	0.018	23.456	0.005	0.005	0.000	0.000	0.000	0.000
115	A	133	GLU	-1	-0.809	-0.910	20.498	0.439	0.439	0.000	0.000	0.000	0.000
116	A	134	SER	0	-0.022	-0.002	19.322	0.055	0.055	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.027	0.015	20.301	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	136	ARG	1	0.880	0.936	22.112	-0.385	-0.385	0.000	0.000	0.000	0.000
119	A	137	SER	0	-0.010	-0.012	17.784	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	138	PHE	0	0.001	0.003	19.932	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	139	LYS	1	0.922	0.954	20.841	-0.252	-0.252	0.000	0.000	0.000	0.000
122	A	140	ILE	0	0.026	0.025	21.133	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.024	0.010	18.526	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	142	THR	0	-0.024	-0.019	20.449	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	143	LEU	0	-0.024	-0.029	23.301	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	144	ASP	-1	-0.898	-0.926	21.419	0.171	0.171	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.889	-0.946	20.129	0.027	0.027	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.021	0.000	24.177	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.038	0.022	27.048	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	148	ARG	1	0.859	0.929	20.294	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.032	0.003	26.470	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.033	0.009	28.697	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	151	ALA	0	-0.061	-0.030	29.531	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.851	-0.916	29.208	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.006	0.010	32.136	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.845	0.971	32.438	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	155	ARG	1	0.839	0.932	32.032	0.070	0.070	0.000	0.000	0.000	0.000
138	A	156	LEU	0	-0.084	-0.024	33.993	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.001	-0.018	37.669	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	158	GLY	0	-0.011	0.018	39.323	0.003	0.003	0.000	0.000	0.000	0.000
141	A	159	VAL	0	-0.029	-0.002	37.693	0.003	0.003	0.000	0.000	0.000	0.000
142	A	160	ASP	-1	-0.829	-0.928	38.617	0.028	0.028	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.908	-1.021	33.653	0.064	0.064	0.000	0.000	0.000	0.000
144	A	162	THR	0	-0.024	-0.012	36.201	0.006	0.006	0.000	0.000	0.000	0.000
145	A	163	GLN	0	0.084	0.045	38.324	0.001	0.001	0.000	0.000	0.000	0.000
146	A	164	ALA	0	-0.020	-0.001	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	165	VAL	0	-0.007	-0.008	33.037	0.001	0.001	0.000	0.000	0.000	0.000
148	A	166	ASP	-1	-0.850	-0.920	34.729	0.054	0.054	0.000	0.000	0.000	0.000
149	A	167	VAL	0	-0.026	0.011	35.554	0.000	0.000	0.000	0.000	0.000	0.000
150	A	168	ILE	0	0.003	0.007	29.939	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	169	ALA	0	-0.006	0.001	32.874	0.003	0.003	0.000	0.000	0.000	0.000
152	A	170	THR	0	-0.020	-0.025	33.928	0.003	0.003	0.000	0.000	0.000	0.000
153	A	171	ALA	0	-0.025	-0.013	33.338	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	172	THR	0	-0.025	-0.022	29.350	0.002	0.002	0.000	0.000	0.000	0.000
155	A	173	SER	0	-0.004	-0.011	31.922	0.006	0.006	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.039	-0.014	34.261	0.000	0.000	0.000	0.000	0.000	0.000
157	A	175	ALA	0	0.000	-0.006	32.442	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	176	GLY	0	0.039	0.019	31.949	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.016	-0.003	32.742	0.001	0.001	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.034	-0.025	36.225	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	179	TRP	0	0.047	0.007	32.163	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	180	GLN	0	-0.088	-0.037	31.349	0.002	0.002	0.000	0.000	0.000	0.000
163	A	181	MET	0	-0.080	-0.041	35.339	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.007	0.006	36.555	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	183	THR	0	-0.071	-0.034	33.348	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	184	PRO	0	0.006	0.007	36.080	0.007	0.007	0.000	0.000	0.000	0.000
167	A	185	GLY	0	0.063	0.038	37.290	0.004	0.004	0.000	0.000	0.000	0.000
168	A	186	PRO	0	0.016	-0.010	36.774	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	187	HIS	0	0.065	0.016	39.618	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	188	ILE	0	0.013	0.022	41.708	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	GLN	0	-0.008	0.001	37.451	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	190	THR	0	-0.019	-0.013	42.658	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.002	0.006	45.358	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	192	TYR	0	-0.002	-0.026	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.936	0.964	41.631	0.006	0.006	0.000	0.000	0.000	0.000
176	A	194	SER	0	-0.078	-0.013	48.144	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	195	ASP	-1	-0.766	-0.885	50.908	0.010	0.010	0.000	0.000	0.000	0.000
178	A	196	PRO	0	0.027	0.002	52.134	0.000	0.000	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.822	0.904	54.273	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.039	-0.011	49.159	0.002	0.002	0.000	0.000	0.000	0.000
181	A	199	ALA	0	0.055	0.038	48.886	0.000	0.000	0.000	0.000	0.000	0.000
182	A	200	HIS	0	-0.020	-0.023	48.442	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	ALA	0	-0.051	-0.013	46.086	0.002	0.002	0.000	0.000	0.000	0.000
184	A	202	VAL	0	-0.043	-0.014	43.685	0.002	0.002	0.000	0.000	0.000	0.000
185	A	203	VAL	0	-0.049	-0.028	39.716	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	204	GLU	-1	-0.880	-0.924	40.339	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	205	VAL	0	-0.002	-0.027	34.825	0.001	0.001	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.862	-0.935	36.744	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	207	PRO	0	0.012	0.002	38.118	0.001	0.001	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.918	0.960	41.391	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.018	0.017	34.646	0.003	0.003	0.000	0.000	0.000	0.000
192	A	210	ASN	0	0.045	0.016	39.375	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	211	ARG	1	0.910	0.954	40.402	0.011	0.011	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.029	-0.009	41.274	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	LEU	0	0.026	0.013	36.083	0.003	0.003	0.000	0.000	0.000	0.000
196	A	214	GLY	0	0.054	0.042	40.359	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	215	ALA	0	-0.071	-0.047	42.592	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.017	0.007	39.816	0.001	0.001	0.000	0.000	0.000	0.000
199	A	217	LEU	0	0.024	0.003	38.087	0.001	0.001	0.000	0.000	0.000	0.000
200	A	218	ARG	1	0.925	0.961	42.378	0.014	0.014	0.000	0.000	0.000	0.000
201	A	219	GLY	0	0.029	0.026	45.898	0.000	0.000	0.000	0.000	0.000	0.000
202	A	220	ILE	0	-0.063	-0.028	41.349	0.002	0.002	0.000	0.000	0.000	0.000
203	A	221	ALA	0	-0.001	-0.004	44.292	0.000	0.000	0.000	0.000	0.000	0.000
204	A	222	ASP	-1	-1.009	-0.988	45.782	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	223	GLY	0	-0.057	-0.031	47.778	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)