FMO DATABASE

FMODB ID: 52NZZ

Calculation Name: 2ZF8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZF8

Chain ID: A

ChEMBL ID:

UniProt ID: P74944

Base Structure: X-ray

Registration Date: 2023-06-22

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2950630.539345
FMO2-HF: Nuclear repulsion	2851353.187979
FMO2-HF: Total energy	-99277.351366
FMO2-MP2: Total energy	-99568.678401

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:VAL)

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

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.
-9.463	-2.532	2.412	-3.59	-5.753	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.009

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	GLY	0	-0.005	0.006	3.128	-2.432	0.102	0.139	-1.212	-1.462	-0.003
4	A	4	LYN	0	0.005	0.033	4.880	0.242	0.336	-0.001	-0.005	-0.088	0.000
5	A	5	ARG	1	0.928	0.947	8.102	-0.649	-0.649	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.058	-0.033	10.363	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.051	-0.001	12.899	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.044	-0.023	15.888	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.096	0.033	18.054	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.030	-0.007	17.885	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.004	0.047	20.709	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.005	-0.009	21.579	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.027	0.000	22.297	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.005	0.003	23.989	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.005	-0.005	23.028	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.779	-0.894	28.554	0.052	0.052	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.015	31.754	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	0.002	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.006	0.005	35.369	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.042	0.010	37.607	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	0.000	40.176	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.009	0.018	42.335	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.021	-0.032	43.106	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.747	-0.850	36.157	0.050	0.050	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.087	0.001	36.343	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.019	-0.044	32.443	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.024	-0.017	29.049	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.006	-0.006	27.949	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.070	0.026	20.573	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.016	0.028	24.279	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.061	-0.043	18.005	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.045	-0.013	17.466	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.007	-0.024	17.053	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.051	-0.029	16.378	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.031	0.000	18.918	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.865	-0.895	22.458	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.047	-0.025	22.054	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.024	-0.013	24.101	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.002	0.003	24.281	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.022	0.005	29.429	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.020	-0.016	32.961	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.826	0.891	34.221	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.005	0.012	39.388	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.019	-0.026	41.459	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.799	0.900	43.456	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.877	0.941	38.227	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.070	0.029	36.791	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.084	-0.045	35.502	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.053	0.034	29.295	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.840	-0.895	29.756	0.084	0.084	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.042	-0.035	21.526	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.809	-0.906	25.790	0.050	0.050	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.040	-0.021	18.546	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.874	0.922	23.137	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.024	-0.015	20.433	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.978	0.998	21.394	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	ARG	0	0.001	0.027	15.820	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.028	-0.019	20.804	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.007	0.001	14.961	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.005	-0.019	19.870	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.814	-0.867	19.810	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.038	-0.002	15.963	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.880	0.928	15.605	0.102	0.102	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.085	-0.055	13.785	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.042	0.044	13.106	0.050	0.050	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.054	-0.029	12.334	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.015	0.011	14.274	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.017	0.011	10.735	0.019	0.019	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.034	-0.015	15.349	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.065	-0.046	9.776	0.036	0.036	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.003	0.010	14.231	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.055	0.026	12.152	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.065	-0.006	14.197	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	TRP	0	-0.037	-0.008	12.121	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	75	ARG	0	0.022	-0.007	14.792	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.037	-0.019	12.743	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.073	0.052	12.317	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.951	-0.970	10.415	0.691	0.691	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.002	-0.016	6.217	0.518	0.518	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.052	-0.030	10.294	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.766	-0.882	11.988	0.355	0.355	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.869	0.937	15.150	-0.412	-0.412	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.015	0.017	10.569	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.000	-0.007	14.717	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.034	-0.020	13.988	0.069	0.069	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.018	-0.016	17.149	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.885	0.946	18.116	-0.240	-0.240	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.008	0.002	13.906	0.033	0.033	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.001	-0.006	17.324	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.974	0.984	17.806	-0.127	-0.127	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.001	-0.010	18.798	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.054	-0.024	18.075	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.814	-0.910	20.323	0.059	0.059	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.022	0.020	21.499	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.053	-0.018	22.478	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.027	-0.029	22.449	0.020	0.020	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.091	0.056	25.584	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.058	-0.013	28.820	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.008	-0.011	27.666	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.023	0.002	23.095	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.040	0.032	24.772	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.043	0.007	26.502	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.008	0.014	24.634	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.010	-0.013	21.237	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.015	0.011	23.118	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.042	0.019	25.798	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.844	-0.895	20.518	0.332	0.332	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.011	0.008	21.500	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.895	-0.952	23.234	0.149	0.149	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.759	0.881	23.589	-0.239	-0.239	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.002	0.013	22.977	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.788	0.875	16.808	-0.422	-0.422	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.021	-0.006	15.800	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.011	0.010	15.863	0.067	0.067	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.019	-0.030	11.517	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.035	0.009	14.298	0.063	0.063	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.043	-0.024	8.739	0.157	0.157	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.060	0.014	10.343	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.048	-0.040	7.410	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.900	-0.957	9.835	-0.111	-0.111	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.038	-0.044	6.742	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.016	0.008	9.838	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.003	0.016	11.578	0.089	0.089	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.961	1.001	7.903	1.005	1.005	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.862	-0.971	6.070	-1.167	-1.167	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.027	-0.017	2.435	-4.766	-2.290	2.260	-1.570	-3.165	-0.014
127	A	127	ARG	1	0.857	0.898	3.513	-3.474	-1.647	0.014	-0.803	-1.038	0.002
128	A	128	ILE	0	0.007	0.008	5.641	-0.139	-0.139	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.791	-0.894	7.724	1.420	1.420	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.029	0.009	10.637	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.028	-0.003	13.466	0.053	0.053	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.017	15.381	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.004	0.005	18.885	0.031	0.031	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.048	0.012	19.906	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.082	-0.027	22.272	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.041	0.020	24.492	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.015	0.007	25.399	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.060	0.025	27.480	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.007	-0.012	29.982	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.857	0.909	30.708	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.007	0.027	29.861	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.010	0.003	31.901	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.015	0.013	34.992	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.002	-0.031	31.482	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.025	-0.024	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.907	-0.937	36.482	0.057	0.057	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.011	-0.017	34.601	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.076	-0.034	39.127	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.090	-0.032	41.964	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.026	0.008	39.198	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.008	-0.003	43.289	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.916	0.952	44.825	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.073	-0.067	46.477	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.033	0.014	44.323	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.102	0.077	46.287	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.911	-0.961	47.341	0.042	0.042	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.905	-0.993	50.189	0.031	0.031	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.002	0.033	50.499	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.040	0.017	53.191	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.046	-0.018	54.996	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.017	0.009	59.226	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.053	-0.011	62.938	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.005	-0.004	64.919	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	HIS	0	0.014	0.028	67.765	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.001	-0.011	70.692	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.850	-0.917	73.258	0.015	0.015	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.831	0.924	71.436	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.059	0.004	76.161	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.011	-0.025	74.699	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.853	-0.913	73.468	0.015	0.015	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.021	0.020	72.775	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.037	0.024	66.283	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.032	-0.004	66.726	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.978	0.983	64.775	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.029	0.002	62.476	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.033	0.013	62.252	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.983	0.992	62.936	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.877	0.935	54.840	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.879	0.924	58.072	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.056	0.047	57.956	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.065	0.041	56.860	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.001	0.034	53.498	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.081	0.043	53.619	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.022	-0.013	54.594	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.933	-0.980	52.082	0.031	0.031	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.031	-0.002	45.346	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.063	0.012	50.350	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.947	0.995	51.478	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	190	HIS	1	0.814	0.897	46.873	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.038	0.020	46.566	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.015	-0.023	48.185	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.840	-0.889	47.003	0.014	0.014	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.005	-0.038	49.287	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.884	-0.881	51.534	0.015	0.015	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.047	-0.034	55.331	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.046	0.012	58.086	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.064	-0.034	60.557	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.044	0.025	62.348	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.000	0.004	64.939	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.050	-0.007	66.700	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.010	-0.007	68.682	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	SER	0	0.019	0.011	75.177	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.033	-0.024	74.565	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.029	-0.002	76.399	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	GLN	0	-0.023	0.011	75.320	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.058	0.029	76.903	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.071	-0.016	74.919	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	SER	0	-0.002	-0.033	72.665	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.776	-0.875	72.546	0.010	0.010	0.000	0.000	0.000	0.000
210	A	218	ARG	1	0.925	0.960	73.206	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.826	0.916	70.563	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.026	-0.008	68.891	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.795	-0.899	68.497	0.012	0.012	0.000	0.000	0.000	0.000
214	A	222	SER	0	-0.020	0.000	69.185	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.014	-0.022	64.538	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	ARG	1	0.932	0.965	64.892	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.865	-0.926	65.707	0.014	0.014	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.048	-0.042	61.839	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	PHE	0	-0.052	-0.053	58.266	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	GLN	0	0.028	0.025	61.418	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	SER	0	-0.135	-0.049	63.763	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.057	-0.038	58.836	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	GLY	0	-0.027	-0.021	57.575	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.071	-0.015	56.085	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	PRO	0	0.022	-0.014	58.293	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.957	-0.998	60.930	0.011	0.011	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.815	-0.875	58.162	0.012	0.012	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.820	0.916	52.591	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.031	-0.010	58.576	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	GLN	0	-0.005	0.008	58.043	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.023	-0.019	62.906	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	GLN	0	0.018	0.017	61.065	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	GLY	0	0.034	0.023	65.614	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.015	-0.021	62.235	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	GLY	0	-0.001	0.008	68.862	0.001	0.001	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.919	0.952	64.590	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	263	VAL	0	0.038	0.028	66.521	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	264	VAL	0	-0.071	-0.073	61.754	0.001	0.001	0.000	0.000	0.000	0.000
239	A	265	ILE	0	0.044	0.040	58.692	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	266	SER	0	-0.007	-0.027	58.026	0.001	0.001	0.000	0.000	0.000	0.000
241	A	267	LEU	0	0.003	0.019	54.246	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	268	GLY	0	0.061	0.033	53.182	0.001	0.001	0.000	0.000	0.000	0.000
243	A	269	ARG	1	0.881	0.926	45.354	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	270	THR	0	0.067	0.016	50.238	0.001	0.001	0.000	0.000	0.000	0.000
245	A	271	GLN	0	-0.113	-0.025	47.328	-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:1:VAL)