FMO DATABASE

FMODB ID: YZRV2

Calculation Name: 4OZX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OZX

Chain ID: A

ChEMBL ID:

UniProt ID: Q59478

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	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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4024640.943283
FMO2-HF: Nuclear repulsion	3915565.413909
FMO2-HF: Total energy	-109075.529373
FMO2-MP2: Total energy	-109397.500462

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:23:PRO)

Summations of interaction energy for fragment #1(A:23:PRO)

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.
-9.977	-4.202	0.768	-3.105	-3.438	-0.011

Interaction energy analysis for fragmet #1(A:23:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.000

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	25	PRO	0	0.005	-0.013	3.806	-2.497	-0.268	-0.030	-1.128	-1.071	0.007
4	A	26	GLY	0	-0.011	-0.003	7.071	-0.062	-0.062	0.000	0.000	0.000	0.000
5	A	27	ASP	-1	-0.810	-0.884	2.704	-4.376	-1.761	0.717	-1.759	-1.574	-0.018
6	A	28	LYS	1	0.851	0.952	5.823	0.519	0.519	0.000	0.000	0.000	0.000
7	A	29	PHE	0	-0.094	-0.056	8.081	0.126	0.126	0.000	0.000	0.000	0.000
8	A	30	GLU	-1	-0.815	-0.890	10.568	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	31	LEU	0	-0.011	-0.027	10.309	0.025	0.025	0.000	0.000	0.000	0.000
10	A	32	SER	0	0.004	-0.020	13.722	0.047	0.047	0.000	0.000	0.000	0.000
11	A	33	GLY	0	-0.106	-0.057	16.096	0.013	0.013	0.000	0.000	0.000	0.000
12	A	34	TRP	0	0.026	0.029	16.136	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	35	SER	0	0.009	0.018	17.083	0.011	0.011	0.000	0.000	0.000	0.000
14	A	36	LEU	0	0.011	0.011	12.990	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	37	SER	0	-0.056	-0.015	17.071	0.012	0.012	0.000	0.000	0.000	0.000
16	A	38	VAL	0	0.029	0.003	14.488	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	39	PRO	0	-0.019	0.008	17.596	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	40	VAL	0	-0.011	-0.019	16.979	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	41	ASP	-1	-0.791	-0.901	20.167	0.153	0.153	0.000	0.000	0.000	0.000
20	A	42	SER	0	-0.055	-0.043	19.223	0.002	0.002	0.000	0.000	0.000	0.000
21	A	43	ASP	-1	-0.938	-0.962	21.844	0.155	0.155	0.000	0.000	0.000	0.000
22	A	44	ASN	0	-0.079	-0.028	25.125	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	45	ASP	-1	-0.776	-0.882	27.124	0.111	0.111	0.000	0.000	0.000	0.000
24	A	46	GLY	0	-0.129	-0.083	27.910	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	47	LYS	1	0.756	0.873	26.448	-0.112	-0.112	0.000	0.000	0.000	0.000
26	A	48	ALA	0	-0.033	-0.012	21.801	0.009	0.009	0.000	0.000	0.000	0.000
27	A	49	ASP	-1	-0.747	-0.858	18.489	0.272	0.272	0.000	0.000	0.000	0.000
28	A	50	GLN	0	-0.037	-0.027	19.815	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	51	ILE	0	-0.027	-0.006	13.581	0.014	0.014	0.000	0.000	0.000	0.000
30	A	52	LYS	1	0.937	0.964	17.032	-0.253	-0.253	0.000	0.000	0.000	0.000
31	A	53	GLU	-1	-0.706	-0.871	15.958	0.130	0.130	0.000	0.000	0.000	0.000
32	A	54	LYS	1	0.939	0.973	14.846	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.016	-0.009	13.096	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	56	LEU	0	-0.008	-0.006	11.235	0.095	0.095	0.000	0.000	0.000	0.000
35	A	57	ALA	0	-0.017	-0.020	10.236	0.022	0.022	0.000	0.000	0.000	0.000
36	A	58	ALA	0	-0.014	0.002	9.856	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	59	GLY	0	0.045	0.033	6.396	0.026	0.026	0.000	0.000	0.000	0.000
38	A	60	TYR	0	-0.010	-0.007	6.775	0.678	0.678	0.000	0.000	0.000	0.000
39	A	61	ARG	1	0.987	0.980	4.176	-3.111	-2.787	0.001	-0.090	-0.234	0.000
40	A	62	ASN	0	0.010	0.002	8.161	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	63	SER	0	-0.015	-0.019	8.413	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	64	ASP	-1	-0.881	-0.922	9.426	0.220	0.220	0.000	0.000	0.000	0.000
43	A	65	PHE	0	-0.034	-0.034	12.341	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	66	PHE	0	-0.007	-0.006	9.718	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	67	THR	0	0.006	0.007	6.881	0.214	0.214	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.011	0.006	2.993	-0.527	0.056	0.081	-0.124	-0.540	0.000
47	A	69	SER	0	-0.004	0.000	4.918	-0.189	-0.165	-0.001	-0.004	-0.019	0.000
48	A	70	ASP	-1	-0.815	-0.915	6.226	-0.796	-0.796	0.000	0.000	0.000	0.000
49	A	71	ALA	0	-0.070	-0.025	7.405	0.002	0.002	0.000	0.000	0.000	0.000
50	A	72	GLY	0	-0.020	-0.016	7.400	0.050	0.050	0.000	0.000	0.000	0.000
51	A	73	GLY	0	0.008	-0.018	8.430	0.064	0.064	0.000	0.000	0.000	0.000
52	A	74	MET	0	-0.028	0.000	8.583	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	75	VAL	0	-0.005	-0.001	9.527	0.049	0.049	0.000	0.000	0.000	0.000
54	A	76	PHE	0	0.002	-0.001	11.559	0.070	0.070	0.000	0.000	0.000	0.000
55	A	77	LYS	1	0.946	0.971	14.463	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	78	ALA	0	0.000	-0.013	16.438	0.031	0.031	0.000	0.000	0.000	0.000
57	A	79	PRO	0	0.059	0.028	18.814	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	80	ILE	0	-0.065	0.013	21.807	0.001	0.001	0.000	0.000	0.000	0.000
59	A	81	SER	0	-0.090	-0.028	25.120	0.000	0.000	0.000	0.000	0.000	0.000
60	A	82	GLY	0	0.076	0.028	23.141	0.010	0.010	0.000	0.000	0.000	0.000
61	A	83	ALA	0	0.007	0.025	23.040	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	84	LYS	1	0.875	0.932	24.090	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	85	THR	0	0.051	0.029	23.517	0.002	0.002	0.000	0.000	0.000	0.000
64	A	86	SER	0	0.017	-0.003	25.979	0.000	0.000	0.000	0.000	0.000	0.000
65	A	87	LYS	1	0.927	0.964	29.706	-0.088	-0.088	0.000	0.000	0.000	0.000
66	A	88	ASN	0	0.016	0.011	32.118	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	89	THR	0	0.015	0.043	27.988	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	90	THR	0	-0.012	-0.013	31.273	0.002	0.002	0.000	0.000	0.000	0.000
69	A	91	TYR	0	0.006	0.000	27.588	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.003	-0.016	22.844	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	93	ARG	1	0.865	0.924	21.343	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	94	SER	0	0.012	0.017	15.270	0.021	0.021	0.000	0.000	0.000	0.000
73	A	95	GLU	-1	-0.789	-0.862	18.027	0.027	0.027	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.024	0.014	14.521	0.022	0.022	0.000	0.000	0.000	0.000
75	A	97	ARG	1	0.846	0.900	18.619	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	98	GLU	-1	-0.730	-0.841	20.762	0.004	0.004	0.000	0.000	0.000	0.000
77	A	99	MET	0	-0.076	-0.021	20.766	0.005	0.005	0.000	0.000	0.000	0.000
78	A	100	LEU	0	-0.015	-0.003	21.937	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.846	0.922	23.211	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	102	LYS	1	0.919	0.963	19.337	0.013	0.013	0.000	0.000	0.000	0.000
81	A	103	GLY	0	-0.018	-0.008	20.343	0.001	0.001	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.866	-0.927	21.144	0.048	0.048	0.000	0.000	0.000	0.000
83	A	105	THR	0	-0.021	-0.030	23.988	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	106	SER	0	-0.084	-0.025	26.358	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.006	0.009	27.225	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	108	ALA	0	0.012	0.008	28.394	0.006	0.006	0.000	0.000	0.000	0.000
87	A	109	THR	0	0.050	0.015	26.073	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	110	GLN	0	-0.019	0.002	28.202	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	111	GLY	0	0.061	0.035	31.242	0.000	0.000	0.000	0.000	0.000	0.000
90	A	112	VAL	0	-0.017	0.001	32.948	0.000	0.000	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.021	-0.010	30.721	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	114	ARG	1	0.947	0.948	29.462	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	115	ASN	0	0.005	-0.013	25.096	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.038	-0.018	26.755	0.002	0.002	0.000	0.000	0.000	0.000
95	A	117	TRP	0	-0.012	0.000	27.255	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.024	0.016	31.276	0.003	0.003	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.030	0.021	34.634	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	120	SER	0	-0.055	-0.064	36.790	0.002	0.002	0.000	0.000	0.000	0.000
99	A	121	SER	0	-0.072	-0.083	38.956	0.000	0.000	0.000	0.000	0.000	0.000
100	A	122	ALA	0	-0.002	0.019	39.376	0.001	0.001	0.000	0.000	0.000	0.000
101	A	123	PRO	0	0.056	0.029	41.311	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	124	LEU	0	0.050	0.021	41.722	0.000	0.000	0.000	0.000	0.000	0.000
103	A	125	SER	0	-0.013	-0.023	41.480	0.000	0.000	0.000	0.000	0.000	0.000
104	A	126	GLU	-1	-0.814	-0.906	38.883	0.015	0.015	0.000	0.000	0.000	0.000
105	A	127	GLN	0	-0.028	-0.030	37.194	0.000	0.000	0.000	0.000	0.000	0.000
106	A	128	LYS	1	0.913	0.963	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	129	LYS	1	0.903	0.955	36.705	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	130	ALA	0	-0.005	0.023	33.228	0.003	0.003	0.000	0.000	0.000	0.000
109	A	131	GLY	0	-0.010	0.000	29.456	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	132	GLY	0	-0.045	-0.027	29.564	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	133	VAL	0	0.002	0.002	31.139	0.003	0.003	0.000	0.000	0.000	0.000
112	A	134	ASP	-1	-0.734	-0.844	33.292	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	135	GLY	0	-0.027	-0.014	29.699	0.000	0.000	0.000	0.000	0.000	0.000
114	A	136	THR	0	-0.038	-0.004	27.221	0.001	0.001	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.008	0.009	21.767	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.842	-0.928	23.191	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	139	ALA	0	0.001	0.002	19.705	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	140	THR	0	-0.031	-0.023	18.484	0.005	0.005	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.028	-0.018	17.280	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	142	SER	0	0.036	0.025	17.173	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	143	VAL	0	0.005	-0.002	18.118	0.004	0.004	0.000	0.000	0.000	0.000
122	A	144	ASP	-1	-0.754	-0.842	15.627	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	145	HIS	1	0.861	0.927	19.081	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	146	VAL	0	-0.005	0.015	21.365	0.005	0.005	0.000	0.000	0.000	0.000
125	A	147	THR	0	0.003	0.018	24.250	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.040	-0.033	26.623	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	149	THR	0	0.010	0.002	28.930	0.001	0.001	0.000	0.000	0.000	0.000
128	A	150	GLY	0	0.082	0.032	30.929	0.002	0.002	0.000	0.000	0.000	0.000
129	A	151	VAL	0	-0.037	-0.010	33.361	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	152	ASN	0	0.053	0.013	35.198	0.001	0.001	0.000	0.000	0.000	0.000
131	A	153	TRP	0	0.046	0.040	36.110	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	154	GLN	0	-0.041	-0.023	32.188	0.003	0.003	0.000	0.000	0.000	0.000
133	A	155	VAL	0	-0.018	0.009	30.790	0.000	0.000	0.000	0.000	0.000	0.000
134	A	156	GLY	0	0.099	0.038	28.097	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	157	ARG	1	0.802	0.907	27.956	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	158	VAL	0	0.006	0.001	22.047	0.007	0.007	0.000	0.000	0.000	0.000
137	A	159	ILE	0	-0.035	-0.001	25.289	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	160	ILE	0	0.039	0.011	21.830	0.005	0.005	0.000	0.000	0.000	0.000
139	A	161	GLY	0	0.015	0.006	22.038	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	162	GLN	0	-0.074	-0.056	24.387	0.001	0.001	0.000	0.000	0.000	0.000
141	A	163	ILE	0	-0.005	0.005	26.693	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	164	HIS	0	-0.022	-0.016	28.510	0.003	0.003	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.043	0.015	30.305	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	166	ASN	0	-0.043	-0.023	32.534	0.003	0.003	0.000	0.000	0.000	0.000
145	A	167	ASN	0	-0.066	-0.051	34.166	0.002	0.002	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.769	-0.856	35.480	0.025	0.025	0.000	0.000	0.000	0.000
147	A	169	GLU	-1	-0.861	-0.927	31.473	0.030	0.030	0.000	0.000	0.000	0.000
148	A	170	PRO	0	-0.017	0.002	32.740	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	171	ILE	0	-0.003	0.004	29.856	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	172	ARG	1	0.807	0.910	29.160	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	173	LEU	0	0.003	-0.005	25.894	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	174	TYR	0	0.015	-0.012	26.912	0.004	0.004	0.000	0.000	0.000	0.000
153	A	175	TYR	0	0.010	-0.003	25.195	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	176	ARG	1	0.769	0.860	27.313	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.923	0.992	27.071	0.007	0.007	0.000	0.000	0.000	0.000
156	A	178	LEU	0	-0.004	0.009	29.692	0.005	0.005	0.000	0.000	0.000	0.000
157	A	179	PRO	0	0.001	-0.016	30.741	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	180	HIS	0	0.020	0.016	31.825	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	181	HIS	0	-0.032	0.004	32.685	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	182	GLN	0	-0.039	-0.048	30.293	0.002	0.002	0.000	0.000	0.000	0.000
161	A	183	LYS	1	0.768	0.914	29.032	0.022	0.022	0.000	0.000	0.000	0.000
162	A	184	GLY	0	-0.015	-0.020	28.880	0.004	0.004	0.000	0.000	0.000	0.000
163	A	185	SER	0	-0.006	-0.012	29.861	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	186	VAL	0	-0.008	-0.006	27.996	0.000	0.000	0.000	0.000	0.000	0.000
165	A	187	TYR	0	-0.004	0.006	30.632	0.000	0.000	0.000	0.000	0.000	0.000
166	A	188	PHE	0	0.011	-0.010	31.203	0.000	0.000	0.000	0.000	0.000	0.000
167	A	189	ALA	0	0.039	0.034	32.922	0.000	0.000	0.000	0.000	0.000	0.000
168	A	190	HIS	0	-0.033	-0.016	34.114	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	191	GLU	-1	-0.815	-0.908	36.276	0.021	0.021	0.000	0.000	0.000	0.000
170	A	192	PRO	0	-0.053	0.018	38.037	0.001	0.001	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.918	0.977	39.440	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.908	0.938	39.015	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	195	GLY	0	-0.014	-0.013	42.969	0.000	0.000	0.000	0.000	0.000	0.000
174	A	196	PHE	0	-0.062	-0.025	43.848	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	197	GLY	0	-0.012	-0.007	45.849	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	198	ASP	-1	-0.911	-0.946	44.010	0.011	0.011	0.000	0.000	0.000	0.000
177	A	199	GLU	-1	-0.863	-0.941	36.768	0.015	0.015	0.000	0.000	0.000	0.000
178	A	200	GLN	0	-0.002	0.017	39.783	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	201	TRP	0	-0.009	0.000	33.908	0.000	0.000	0.000	0.000	0.000	0.000
180	A	202	TYR	0	-0.045	-0.047	36.407	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	203	GLU	-1	-0.817	-0.916	35.603	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	204	MET	0	-0.110	-0.047	32.569	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	ILE	0	0.023	0.013	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	206	GLY	0	0.028	0.017	33.817	0.001	0.001	0.000	0.000	0.000	0.000
185	A	207	THR	0	-0.037	-0.013	35.683	0.001	0.001	0.000	0.000	0.000	0.000
186	A	208	LEU	0	-0.017	-0.019	34.951	0.000	0.000	0.000	0.000	0.000	0.000
187	A	209	GLN	0	-0.013	0.013	36.010	0.004	0.004	0.000	0.000	0.000	0.000
188	A	210	PRO	0	0.025	0.010	36.745	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	211	SER	0	0.035	0.015	37.726	0.002	0.002	0.000	0.000	0.000	0.000
190	A	212	HIS	0	-0.018	-0.035	39.277	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	GLY	0	0.033	0.011	40.761	0.000	0.000	0.000	0.000	0.000	0.000
192	A	214	ASN	0	0.021	0.009	43.075	0.000	0.000	0.000	0.000	0.000	0.000
193	A	215	GLN	0	-0.024	-0.007	41.332	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	216	THR	0	0.010	-0.003	42.901	0.000	0.000	0.000	0.000	0.000	0.000
195	A	217	ALA	0	-0.017	0.008	41.963	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	218	ALA	0	0.018	-0.006	41.485	0.001	0.001	0.000	0.000	0.000	0.000
197	A	219	PRO	0	-0.033	0.007	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	220	THR	0	0.060	0.014	39.566	0.001	0.001	0.000	0.000	0.000	0.000
199	A	221	GLU	-1	-0.757	-0.868	33.270	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	222	PRO	0	-0.012	0.002	33.253	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	223	GLU	-1	-0.802	-0.910	34.461	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	224	ALA	0	-0.086	-0.047	34.563	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	225	GLY	0	-0.002	-0.017	31.810	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	226	ILE	0	-0.018	0.000	25.183	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	227	ALA	0	0.034	0.029	26.069	0.006	0.006	0.000	0.000	0.000	0.000
206	A	228	LEU	0	-0.044	-0.028	22.347	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	229	GLY	0	0.001	-0.003	19.453	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	230	GLU	-1	-0.922	-0.950	20.288	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	231	THR	0	-0.029	-0.021	19.538	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	232	PHE	0	-0.018	-0.009	21.266	0.008	0.008	0.000	0.000	0.000	0.000
211	A	233	SER	0	0.033	0.022	21.804	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	234	TYR	0	-0.028	-0.025	21.948	0.007	0.007	0.000	0.000	0.000	0.000
213	A	235	ARG	1	0.917	0.952	24.863	0.042	0.042	0.000	0.000	0.000	0.000
214	A	236	ILE	0	-0.009	0.004	26.513	0.004	0.004	0.000	0.000	0.000	0.000
215	A	237	ASP	-1	-0.781	-0.854	28.910	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	238	ALA	0	0.016	0.014	31.548	0.003	0.003	0.000	0.000	0.000	0.000
217	A	239	THR	0	0.033	-0.009	33.924	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	240	GLY	0	0.025	0.022	36.509	0.000	0.000	0.000	0.000	0.000	0.000
219	A	241	ASN	0	0.026	0.003	38.304	0.002	0.002	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.900	0.967	39.242	0.011	0.011	0.000	0.000	0.000	0.000
221	A	243	LEU	0	0.046	0.021	32.753	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	244	THR	0	-0.010	-0.014	34.172	0.000	0.000	0.000	0.000	0.000	0.000
223	A	245	VAL	0	0.019	0.013	30.117	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	246	THR	0	-0.049	-0.028	30.164	0.000	0.000	0.000	0.000	0.000	0.000
225	A	247	LEU	0	-0.007	-0.011	27.764	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	248	MET	0	-0.008	-0.005	26.713	0.000	0.000	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.913	0.940	26.386	0.038	0.038	0.000	0.000	0.000	0.000
228	A	250	GLU	-1	-0.877	-0.929	24.532	-0.092	-0.092	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.013	0.006	27.588	0.002	0.002	0.000	0.000	0.000	0.000
230	A	252	ARG	1	0.887	0.942	30.514	0.047	0.047	0.000	0.000	0.000	0.000
231	A	253	PRO	0	0.004	0.009	32.360	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	254	ASP	-1	-0.879	-0.943	31.510	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	255	VAL	0	-0.051	-0.019	32.379	0.003	0.003	0.000	0.000	0.000	0.000
234	A	256	VAL	0	0.019	0.005	33.017	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.912	0.967	35.199	0.014	0.014	0.000	0.000	0.000	0.000
236	A	258	THR	0	-0.002	-0.012	36.189	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	259	VAL	0	-0.010	-0.004	37.846	0.001	0.001	0.000	0.000	0.000	0.000
238	A	260	ASP	-1	-0.879	-0.932	39.692	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	261	MET	0	-0.007	-0.005	36.496	0.002	0.002	0.000	0.000	0.000	0.000
240	A	262	SER	0	-0.064	-0.041	41.405	0.002	0.002	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.960	0.990	44.498	0.000	0.000	0.000	0.000	0.000	0.000
242	A	264	SER	0	-0.014	-0.045	40.777	0.001	0.001	0.000	0.000	0.000	0.000
243	A	265	GLY	0	0.077	0.038	41.860	0.002	0.002	0.000	0.000	0.000	0.000
244	A	266	TYR	0	-0.024	-0.066	36.903	0.002	0.002	0.000	0.000	0.000	0.000
245	A	267	SER	0	0.014	0.043	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	268	GLU	-1	-0.952	-0.963	41.098	0.008	0.008	0.000	0.000	0.000	0.000
247	A	269	ALA	0	0.015	-0.011	41.056	0.001	0.001	0.000	0.000	0.000	0.000
248	A	270	GLY	0	-0.031	-0.014	39.662	0.001	0.001	0.000	0.000	0.000	0.000
249	A	271	GLN	0	-0.036	-0.012	37.493	0.003	0.003	0.000	0.000	0.000	0.000
250	A	272	TYR	0	-0.028	-0.012	30.605	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	273	LEU	0	0.000	-0.005	31.349	0.002	0.002	0.000	0.000	0.000	0.000
252	A	274	TYR	0	-0.024	-0.014	25.670	0.003	0.003	0.000	0.000	0.000	0.000
253	A	275	PHE	0	0.013	0.013	24.110	0.000	0.000	0.000	0.000	0.000	0.000
254	A	276	LYS	1	0.807	0.885	22.582	-0.056	-0.056	0.000	0.000	0.000	0.000
255	A	277	ALA	0	0.029	0.016	19.637	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	278	GLY	0	0.028	0.030	17.681	0.013	0.013	0.000	0.000	0.000	0.000
257	A	279	VAL	0	-0.026	-0.007	18.201	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	280	TYR	0	-0.005	-0.017	20.354	0.018	0.018	0.000	0.000	0.000	0.000
259	A	281	ASN	0	0.013	-0.005	23.336	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	282	GLN	0	0.013	0.008	24.984	0.007	0.007	0.000	0.000	0.000	0.000
261	A	283	ASN	0	0.005	-0.027	28.157	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	284	LYS	1	0.911	0.950	28.553	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	285	THR	0	-0.037	-0.024	30.867	0.000	0.000	0.000	0.000	0.000	0.000
264	A	286	GLY	0	0.048	0.021	30.309	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	287	LYS	1	0.889	0.943	25.790	-0.054	-0.054	0.000	0.000	0.000	0.000
266	A	288	PRO	0	0.029	-0.002	26.908	0.002	0.002	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.833	-0.917	22.219	0.082	0.082	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.724	-0.850	22.556	0.034	0.034	0.000	0.000	0.000	0.000
269	A	291	TYR	0	-0.044	-0.034	18.526	0.008	0.008	0.000	0.000	0.000	0.000
270	A	292	VAL	0	-0.034	0.000	20.692	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	293	GLN	0	-0.021	-0.036	14.443	0.046	0.046	0.000	0.000	0.000	0.000
272	A	294	ALA	0	-0.009	0.008	16.539	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	295	THR	0	-0.007	-0.005	11.780	0.000	0.000	0.000	0.000	0.000	0.000
274	A	296	PHE	0	-0.028	-0.022	13.564	0.005	0.005	0.000	0.000	0.000	0.000
275	A	297	TYR	0	0.056	0.019	12.019	-0.045	-0.045	0.000	0.000	0.000	0.000
276	A	298	ARG	1	0.871	0.928	14.285	0.086	0.086	0.000	0.000	0.000	0.000
277	A	299	LEU	0	0.016	0.010	16.441	0.019	0.019	0.000	0.000	0.000	0.000
278	A	300	LYS	1	0.918	0.967	17.832	0.075	0.075	0.000	0.000	0.000	0.000
279	A	301	ALA	0	0.054	0.037	20.515	0.006	0.006	0.000	0.000	0.000	0.000
280	A	302	THR	0	-0.045	-0.023	23.108	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	303	HIS	1	0.786	0.833	25.729	0.015	0.015	0.000	0.000	0.000	0.000
282	A	304	GLY	0	0.050	0.038	29.148	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	305	ALA	0	0.013	0.005	32.384	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	306	GLN	0	-0.005	0.002	29.740	0.002	0.002	0.000	0.000	0.000	0.000
285	A	307	ARG	1	0.800	0.890	28.910	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:PRO)