FMO DATABASE

FMODB ID: V5YQ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4026452.603581
FMO2-HF: Nuclear repulsion	3917376.477817
FMO2-HF: Total energy	-109076.125765
FMO2-MP2: Total energy	-109398.149166

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.
-13.08	-7.995	2.782	-3.714	-4.154	-0.017

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 : 0.000 / q_NPA : 0.001

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	0.016	-0.004	3.806	-2.518	-0.378	-0.030	-1.070	-1.040	0.006
4	A	26	GLY	0	-0.014	-0.003	7.090	-0.071	-0.071	0.000	0.000	0.000	0.000
5	A	27	ASP	-1	-0.806	-0.881	2.344	-6.254	-4.453	2.686	-2.351	-2.136	-0.024
6	A	28	LYS	1	0.862	0.950	5.850	0.583	0.583	0.000	0.000	0.000	0.000
7	A	29	PHE	0	-0.107	-0.058	7.970	0.152	0.152	0.000	0.000	0.000	0.000
8	A	30	GLU	-1	-0.816	-0.879	10.591	-0.159	-0.159	0.000	0.000	0.000	0.000
9	A	31	LEU	0	-0.004	-0.024	10.315	0.047	0.047	0.000	0.000	0.000	0.000
10	A	32	SER	0	0.003	-0.030	13.723	0.052	0.052	0.000	0.000	0.000	0.000
11	A	33	GLY	0	-0.102	-0.054	16.084	0.020	0.020	0.000	0.000	0.000	0.000
12	A	34	TRP	0	0.024	0.021	16.163	0.009	0.009	0.000	0.000	0.000	0.000
13	A	35	SER	0	0.017	0.014	17.059	0.008	0.008	0.000	0.000	0.000	0.000
14	A	36	LEU	0	0.003	0.007	12.999	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	37	SER	0	-0.038	-0.008	17.071	0.010	0.010	0.000	0.000	0.000	0.000
16	A	38	VAL	0	0.039	0.007	14.498	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	39	PRO	0	-0.017	0.008	17.963	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	40	VAL	0	-0.012	-0.019	17.272	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	41	ASP	-1	-0.836	-0.927	20.529	0.164	0.164	0.000	0.000	0.000	0.000
20	A	42	SER	0	-0.035	-0.036	19.204	0.005	0.005	0.000	0.000	0.000	0.000
21	A	43	ASP	-1	-0.937	-0.965	21.870	0.162	0.162	0.000	0.000	0.000	0.000
22	A	44	ASN	0	-0.075	-0.030	25.125	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	45	ASP	-1	-0.768	-0.865	27.116	0.103	0.103	0.000	0.000	0.000	0.000
24	A	46	GLY	0	-0.063	-0.034	28.012	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	47	LYS	1	0.728	0.844	26.106	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	48	ALA	0	-0.042	-0.017	21.964	0.011	0.011	0.000	0.000	0.000	0.000
27	A	49	ASP	-1	-0.732	-0.844	18.476	0.290	0.290	0.000	0.000	0.000	0.000
28	A	50	GLN	0	-0.086	-0.050	19.841	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	51	ILE	0	-0.029	-0.010	13.517	0.008	0.008	0.000	0.000	0.000	0.000
30	A	52	LYS	1	0.920	0.948	16.988	-0.211	-0.211	0.000	0.000	0.000	0.000
31	A	53	GLU	-1	-0.714	-0.864	15.908	0.083	0.083	0.000	0.000	0.000	0.000
32	A	54	LYS	1	0.894	0.945	14.808	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	55	THR	0	-0.008	0.000	13.102	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	56	LEU	0	0.006	0.000	11.309	0.072	0.072	0.000	0.000	0.000	0.000
35	A	57	ALA	0	-0.018	-0.018	10.200	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	58	ALA	0	-0.014	0.002	9.831	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	59	GLY	0	0.044	0.033	6.331	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	60	TYR	0	-0.012	-0.006	6.701	0.659	0.659	0.000	0.000	0.000	0.000
39	A	61	ARG	1	0.957	0.969	3.990	-4.527	-4.033	0.006	-0.163	-0.337	0.001
40	A	62	ASN	0	-0.013	-0.015	8.161	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	63	SER	0	-0.002	-0.009	8.984	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	64	ASP	-1	-0.877	-0.925	9.851	0.399	0.399	0.000	0.000	0.000	0.000
43	A	65	PHE	0	-0.022	-0.029	12.715	-0.096	-0.096	0.000	0.000	0.000	0.000
44	A	66	PHE	0	-0.005	-0.004	9.712	-0.115	-0.115	0.000	0.000	0.000	0.000
45	A	67	THR	0	0.011	0.010	6.979	0.245	0.245	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.010	0.008	2.994	-0.712	-0.094	0.121	-0.127	-0.613	0.000
47	A	69	SER	0	0.009	0.003	5.044	-0.066	-0.034	-0.001	-0.003	-0.028	0.000
48	A	70	ASP	-1	-0.846	-0.929	6.306	-0.479	-0.479	0.000	0.000	0.000	0.000
49	A	71	ALA	0	-0.053	-0.018	7.441	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	72	GLY	0	-0.019	-0.012	7.473	0.019	0.019	0.000	0.000	0.000	0.000
51	A	73	GLY	0	0.005	-0.012	8.503	0.031	0.031	0.000	0.000	0.000	0.000
52	A	74	MET	0	-0.029	-0.003	8.717	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	75	VAL	0	-0.009	-0.003	9.488	0.025	0.025	0.000	0.000	0.000	0.000
54	A	76	PHE	0	0.004	-0.001	11.712	0.083	0.083	0.000	0.000	0.000	0.000
55	A	77	LYS	1	0.948	0.971	14.620	-0.270	-0.270	0.000	0.000	0.000	0.000
56	A	78	ALA	0	0.000	-0.012	16.589	0.029	0.029	0.000	0.000	0.000	0.000
57	A	79	PRO	0	0.052	0.028	19.251	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	80	ILE	0	-0.055	0.009	22.183	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	81	SER	0	-0.082	-0.025	25.527	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	82	GLY	0	0.067	0.024	23.572	0.016	0.016	0.000	0.000	0.000	0.000
61	A	83	ALA	0	0.006	0.024	23.240	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	84	LYS	1	0.866	0.933	24.423	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	85	THR	0	0.049	0.027	23.612	0.003	0.003	0.000	0.000	0.000	0.000
64	A	86	SER	0	0.022	0.004	25.979	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	87	LYS	1	0.905	0.947	29.706	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	88	ASN	0	0.013	0.013	32.048	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	89	THR	0	0.000	0.006	27.981	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	90	THR	0	0.016	0.010	31.330	0.002	0.002	0.000	0.000	0.000	0.000
69	A	91	TYR	0	-0.029	-0.015	27.887	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	92	THR	0	0.002	-0.012	23.252	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	93	ARG	1	0.814	0.897	21.349	-0.105	-0.105	0.000	0.000	0.000	0.000
72	A	94	SER	0	0.005	0.010	15.434	0.019	0.019	0.000	0.000	0.000	0.000
73	A	95	GLU	-1	-0.792	-0.867	18.185	0.044	0.044	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.020	0.013	14.526	0.019	0.019	0.000	0.000	0.000	0.000
75	A	97	ARG	1	0.842	0.893	18.619	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	98	GLU	-1	-0.726	-0.828	20.747	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	99	MET	0	-0.078	-0.010	20.698	0.010	0.010	0.000	0.000	0.000	0.000
78	A	100	LEU	0	-0.022	-0.006	21.925	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.847	0.919	22.919	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	102	LYS	1	0.918	0.965	19.878	0.055	0.055	0.000	0.000	0.000	0.000
81	A	103	GLY	0	0.013	0.004	20.298	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.844	-0.894	21.106	0.016	0.016	0.000	0.000	0.000	0.000
83	A	105	THR	0	-0.013	-0.026	23.898	0.002	0.002	0.000	0.000	0.000	0.000
84	A	106	SER	0	-0.081	-0.038	26.310	0.003	0.003	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.018	0.002	27.180	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	108	ALA	0	0.017	0.007	28.356	0.006	0.006	0.000	0.000	0.000	0.000
87	A	109	THR	0	0.043	0.011	26.006	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	110	GLN	0	0.000	0.011	28.168	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	111	GLY	0	0.064	0.032	31.212	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	112	VAL	0	-0.035	-0.009	32.929	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	113	SER	0	-0.011	-0.003	30.605	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	114	ARG	1	0.913	0.915	29.500	0.008	0.008	0.000	0.000	0.000	0.000
93	A	115	ASN	0	0.001	-0.020	25.110	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.040	-0.021	26.744	0.002	0.002	0.000	0.000	0.000	0.000
95	A	117	TRP	0	-0.030	-0.008	27.381	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.042	0.019	31.279	0.004	0.004	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.034	0.026	34.645	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	120	SER	0	-0.050	-0.073	36.804	0.002	0.002	0.000	0.000	0.000	0.000
99	A	121	SER	0	-0.023	-0.034	38.974	0.000	0.000	0.000	0.000	0.000	0.000
100	A	122	ALA	0	-0.002	0.020	39.371	0.002	0.002	0.000	0.000	0.000	0.000
101	A	123	PRO	0	0.056	0.030	41.319	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	124	LEU	0	0.045	0.018	41.725	0.000	0.000	0.000	0.000	0.000	0.000
103	A	125	SER	0	-0.012	-0.018	41.482	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	126	GLU	-1	-0.795	-0.898	38.899	0.005	0.005	0.000	0.000	0.000	0.000
105	A	127	GLN	0	-0.005	-0.014	37.191	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	128	LYS	1	0.935	0.971	36.589	0.009	0.009	0.000	0.000	0.000	0.000
107	A	129	LYS	1	0.832	0.915	36.721	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	130	ALA	0	-0.005	0.022	33.298	0.002	0.002	0.000	0.000	0.000	0.000
109	A	131	GLY	0	-0.005	0.008	29.452	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	132	GLY	0	-0.043	-0.026	29.569	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	133	VAL	0	-0.003	0.000	31.149	0.004	0.004	0.000	0.000	0.000	0.000
112	A	134	ASP	-1	-0.732	-0.828	33.314	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	135	GLY	0	-0.016	-0.006	29.724	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	136	THR	0	-0.031	-0.011	27.563	0.002	0.002	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.015	0.005	21.884	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.808	-0.887	23.117	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	139	ALA	0	0.000	0.003	19.893	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	140	THR	0	-0.023	-0.014	18.499	0.003	0.003	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.030	-0.019	17.406	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	142	SER	0	0.036	0.027	17.122	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	143	VAL	0	0.006	-0.002	18.254	0.009	0.009	0.000	0.000	0.000	0.000
122	A	144	ASP	-1	-0.760	-0.850	15.756	0.001	0.001	0.000	0.000	0.000	0.000
123	A	145	HIS	1	0.858	0.921	19.210	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	146	VAL	0	-0.007	0.010	21.497	0.005	0.005	0.000	0.000	0.000	0.000
125	A	147	THR	0	-0.003	0.015	24.391	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.040	-0.035	26.763	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	149	THR	0	-0.002	-0.004	29.237	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	150	GLY	0	0.082	0.031	31.095	0.003	0.003	0.000	0.000	0.000	0.000
129	A	151	VAL	0	-0.029	-0.005	33.606	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	152	ASN	0	0.035	-0.013	35.344	0.002	0.002	0.000	0.000	0.000	0.000
131	A	153	TRP	0	0.055	0.043	36.338	0.000	0.000	0.000	0.000	0.000	0.000
132	A	154	GLN	0	-0.051	-0.031	32.387	0.004	0.004	0.000	0.000	0.000	0.000
133	A	155	VAL	0	-0.017	0.010	30.921	0.001	0.001	0.000	0.000	0.000	0.000
134	A	156	GLY	0	0.107	0.049	28.241	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	157	ARG	1	0.798	0.907	28.102	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	158	VAL	0	0.006	-0.001	22.241	0.009	0.009	0.000	0.000	0.000	0.000
137	A	159	ILE	0	-0.035	0.000	25.454	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	160	ILE	0	0.040	0.012	21.900	0.008	0.008	0.000	0.000	0.000	0.000
139	A	161	GLY	0	0.021	0.014	22.188	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	162	GLN	0	-0.069	-0.051	24.536	0.002	0.002	0.000	0.000	0.000	0.000
141	A	163	ILE	0	-0.002	0.006	26.723	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	164	HIS	0	-0.029	-0.019	28.523	0.007	0.007	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.051	0.019	30.305	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	166	ASN	0	-0.045	-0.023	32.519	0.003	0.003	0.000	0.000	0.000	0.000
145	A	167	ASN	0	-0.059	-0.047	34.158	0.002	0.002	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.779	-0.850	35.480	0.027	0.027	0.000	0.000	0.000	0.000
147	A	169	GLU	-1	-0.860	-0.923	31.509	0.038	0.038	0.000	0.000	0.000	0.000
148	A	170	PRO	0	0.006	0.009	32.865	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	171	ILE	0	-0.016	-0.002	30.208	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	172	ARG	1	0.788	0.887	29.314	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	173	LEU	0	-0.002	-0.007	26.165	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	174	TYR	0	0.011	-0.010	27.064	0.006	0.006	0.000	0.000	0.000	0.000
153	A	175	TYR	0	0.012	-0.005	25.355	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	176	ARG	1	0.760	0.853	27.460	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.910	0.975	27.324	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	178	LEU	0	0.004	0.016	29.829	0.006	0.006	0.000	0.000	0.000	0.000
157	A	179	PRO	0	0.003	-0.009	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	180	HIS	0	0.016	0.013	31.953	0.001	0.001	0.000	0.000	0.000	0.000
159	A	181	HIS	0	-0.041	-0.003	32.709	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	182	GLN	0	-0.036	-0.048	30.404	0.005	0.005	0.000	0.000	0.000	0.000
161	A	183	LYS	1	0.738	0.868	29.148	0.005	0.005	0.000	0.000	0.000	0.000
162	A	184	GLY	0	-0.002	-0.010	29.012	0.004	0.004	0.000	0.000	0.000	0.000
163	A	185	SER	0	-0.024	-0.024	29.993	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	186	VAL	0	-0.016	-0.012	28.236	0.002	0.002	0.000	0.000	0.000	0.000
165	A	187	TYR	0	0.012	0.016	30.773	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	188	PHE	0	0.012	-0.009	31.352	0.001	0.001	0.000	0.000	0.000	0.000
167	A	189	ALA	0	0.031	0.036	33.072	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	190	HIS	0	-0.028	-0.026	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	191	GLU	-1	-0.820	-0.913	36.433	0.026	0.026	0.000	0.000	0.000	0.000
170	A	192	PRO	0	-0.042	0.010	38.070	0.000	0.000	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.880	0.957	39.395	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.926	0.930	38.553	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	195	GLY	0	-0.019	-0.011	42.969	0.000	0.000	0.000	0.000	0.000	0.000
174	A	196	PHE	0	-0.066	-0.027	43.859	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	197	GLY	0	0.003	0.002	45.877	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	198	ASP	-1	-0.926	-0.955	44.117	0.016	0.016	0.000	0.000	0.000	0.000
177	A	199	GLU	-1	-0.813	-0.903	36.829	0.023	0.023	0.000	0.000	0.000	0.000
178	A	200	GLN	0	-0.002	0.013	39.938	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	201	TRP	0	-0.041	-0.027	34.021	0.000	0.000	0.000	0.000	0.000	0.000
180	A	202	TYR	0	-0.034	-0.031	36.577	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	203	GLU	-1	-0.819	-0.912	35.749	0.007	0.007	0.000	0.000	0.000	0.000
182	A	204	MET	0	-0.100	-0.041	32.673	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	205	ILE	0	0.028	0.017	30.456	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	206	GLY	0	0.025	0.014	33.954	0.003	0.003	0.000	0.000	0.000	0.000
185	A	207	THR	0	-0.032	-0.013	35.869	0.001	0.001	0.000	0.000	0.000	0.000
186	A	208	LEU	0	-0.002	-0.009	35.106	0.002	0.002	0.000	0.000	0.000	0.000
187	A	209	GLN	0	-0.014	0.011	36.158	0.005	0.005	0.000	0.000	0.000	0.000
188	A	210	PRO	0	0.006	0.004	36.885	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	SER	0	0.041	0.018	37.876	0.003	0.003	0.000	0.000	0.000	0.000
190	A	212	HIS	0	-0.007	-0.031	39.403	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	GLY	0	0.044	0.027	40.916	0.000	0.000	0.000	0.000	0.000	0.000
192	A	214	ASN	0	0.021	0.012	43.227	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	215	GLN	0	-0.014	-0.011	41.204	0.001	0.001	0.000	0.000	0.000	0.000
194	A	216	THR	0	0.031	0.017	43.046	0.001	0.001	0.000	0.000	0.000	0.000
195	A	217	ALA	0	-0.039	-0.003	42.176	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	218	ALA	0	0.024	-0.002	41.615	0.002	0.002	0.000	0.000	0.000	0.000
197	A	219	PRO	0	-0.020	0.010	38.272	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	220	THR	0	0.062	0.020	39.699	0.001	0.001	0.000	0.000	0.000	0.000
199	A	221	GLU	-1	-0.776	-0.870	33.826	0.002	0.002	0.000	0.000	0.000	0.000
200	A	222	PRO	0	-0.002	0.010	33.333	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	223	GLU	-1	-0.772	-0.884	34.582	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	224	ALA	0	-0.057	-0.027	34.684	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	225	GLY	0	0.006	-0.005	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	226	ILE	0	-0.041	-0.011	25.388	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	227	ALA	0	0.036	0.025	26.221	0.007	0.007	0.000	0.000	0.000	0.000
206	A	228	LEU	0	-0.035	-0.023	22.457	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	229	GLY	0	0.003	-0.002	19.564	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	230	GLU	-1	-0.847	-0.908	20.388	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	231	THR	0	-0.015	-0.019	19.606	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	232	PHE	0	-0.013	-0.009	21.371	0.004	0.004	0.000	0.000	0.000	0.000
211	A	233	SER	0	0.026	0.012	21.922	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	234	TYR	0	-0.032	-0.032	22.240	0.005	0.005	0.000	0.000	0.000	0.000
213	A	235	ARG	1	0.899	0.926	24.986	0.043	0.043	0.000	0.000	0.000	0.000
214	A	236	ILE	0	-0.010	0.006	26.695	0.005	0.005	0.000	0.000	0.000	0.000
215	A	237	ASP	-1	-0.780	-0.845	29.038	-0.032	-0.032	0.000	0.000	0.000	0.000
216	A	238	ALA	0	0.011	0.011	31.674	0.004	0.004	0.000	0.000	0.000	0.000
217	A	239	THR	0	0.041	-0.004	33.953	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	240	GLY	0	0.039	0.024	36.541	0.001	0.001	0.000	0.000	0.000	0.000
219	A	241	ASN	0	0.020	0.019	38.326	0.001	0.001	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.885	0.957	39.330	0.013	0.013	0.000	0.000	0.000	0.000
221	A	243	LEU	0	0.047	0.028	33.032	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	244	THR	0	-0.022	-0.025	34.208	0.001	0.001	0.000	0.000	0.000	0.000
223	A	245	VAL	0	0.022	0.017	30.305	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	246	THR	0	-0.033	-0.021	30.288	0.000	0.000	0.000	0.000	0.000	0.000
225	A	247	LEU	0	-0.014	-0.013	27.924	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	248	MET	0	-0.013	0.005	26.685	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.819	0.892	26.497	0.026	0.026	0.000	0.000	0.000	0.000
228	A	250	GLU	-1	-0.884	-0.934	24.682	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.014	0.007	27.672	0.003	0.003	0.000	0.000	0.000	0.000
230	A	252	ARG	1	0.877	0.942	30.491	0.035	0.035	0.000	0.000	0.000	0.000
231	A	253	PRO	0	0.006	0.010	32.455	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	254	ASP	-1	-0.863	-0.943	31.606	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	255	VAL	0	-0.039	-0.011	32.491	0.003	0.003	0.000	0.000	0.000	0.000
234	A	256	VAL	0	0.003	-0.006	33.141	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.893	0.954	35.331	0.008	0.008	0.000	0.000	0.000	0.000
236	A	258	THR	0	-0.001	-0.007	36.322	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	259	VAL	0	-0.004	0.000	38.046	0.001	0.001	0.000	0.000	0.000	0.000
238	A	260	ASP	-1	-0.832	-0.901	39.829	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	261	MET	0	-0.009	-0.004	36.299	0.002	0.002	0.000	0.000	0.000	0.000
240	A	262	SER	0	-0.077	-0.061	41.511	0.002	0.002	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.913	0.963	44.516	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	264	SER	0	-0.006	-0.027	40.804	0.001	0.001	0.000	0.000	0.000	0.000
243	A	265	GLY	0	0.082	0.038	41.860	0.002	0.002	0.000	0.000	0.000	0.000
244	A	266	TYR	0	-0.018	-0.049	36.853	0.001	0.001	0.000	0.000	0.000	0.000
245	A	267	SER	0	-0.020	-0.012	38.650	0.000	0.000	0.000	0.000	0.000	0.000
246	A	268	GLU	-1	-0.945	-0.965	41.104	0.004	0.004	0.000	0.000	0.000	0.000
247	A	269	ALA	0	0.021	-0.010	41.052	0.000	0.000	0.000	0.000	0.000	0.000
248	A	270	GLY	0	-0.019	0.000	39.648	0.002	0.002	0.000	0.000	0.000	0.000
249	A	271	GLN	0	-0.019	-0.003	37.465	0.003	0.003	0.000	0.000	0.000	0.000
250	A	272	TYR	0	-0.031	-0.010	30.777	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	273	LEU	0	-0.002	-0.002	31.310	0.003	0.003	0.000	0.000	0.000	0.000
252	A	274	TYR	0	-0.029	-0.021	25.688	0.001	0.001	0.000	0.000	0.000	0.000
253	A	275	PHE	0	0.005	-0.001	24.202	0.003	0.003	0.000	0.000	0.000	0.000
254	A	276	LYS	1	0.815	0.896	22.380	-0.068	-0.068	0.000	0.000	0.000	0.000
255	A	277	ALA	0	0.028	0.016	19.768	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	278	GLY	0	0.033	0.030	17.834	0.011	0.011	0.000	0.000	0.000	0.000
257	A	279	VAL	0	-0.024	-0.008	18.295	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	280	TYR	0	0.061	0.032	20.512	0.021	0.021	0.000	0.000	0.000	0.000
259	A	281	ASN	0	0.004	-0.004	23.468	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	282	GLN	0	0.027	0.019	25.140	0.007	0.007	0.000	0.000	0.000	0.000
261	A	283	ASN	0	0.003	-0.032	28.299	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	284	LYS	1	0.894	0.939	28.804	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	285	THR	0	-0.032	-0.020	31.247	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	286	GLY	0	0.045	0.026	30.647	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	287	LYS	1	0.855	0.903	25.970	-0.107	-0.107	0.000	0.000	0.000	0.000
266	A	288	PRO	0	0.039	0.006	27.195	0.004	0.004	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.786	-0.877	22.715	0.137	0.137	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.736	-0.849	22.896	0.085	0.085	0.000	0.000	0.000	0.000
269	A	291	TYR	0	-0.034	-0.028	18.405	0.012	0.012	0.000	0.000	0.000	0.000
270	A	292	VAL	0	-0.034	0.007	20.905	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	293	GLN	0	-0.022	-0.041	14.876	0.052	0.052	0.000	0.000	0.000	0.000
272	A	294	ALA	0	-0.001	0.013	16.704	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	295	THR	0	-0.003	-0.001	11.926	0.017	0.017	0.000	0.000	0.000	0.000
274	A	296	PHE	0	-0.029	-0.022	13.706	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	297	TYR	0	0.055	0.016	12.607	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	298	ARG	1	0.846	0.904	14.394	0.080	0.080	0.000	0.000	0.000	0.000
277	A	299	LEU	0	0.015	0.008	16.504	0.025	0.025	0.000	0.000	0.000	0.000
278	A	300	LYS	1	0.920	0.964	17.874	0.109	0.109	0.000	0.000	0.000	0.000
279	A	301	ALA	0	0.051	0.039	20.558	0.010	0.010	0.000	0.000	0.000	0.000
280	A	302	THR	0	-0.055	-0.029	23.139	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	303	HIS	1	0.804	0.850	25.641	0.034	0.034	0.000	0.000	0.000	0.000
282	A	304	GLY	0	0.049	0.039	29.174	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	305	ALA	0	0.015	-0.003	32.412	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	306	GLN	0	-0.008	-0.004	29.722	0.004	0.004	0.000	0.000	0.000	0.000
285	A	307	ARG	1	0.787	0.887	29.013	0.028	0.028	0.000	0.000	0.000	0.000

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