FMO DATABASE

FMODB ID: YZ6Z2

Calculation Name: 3NAP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NAP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QEY5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3085288.048721
FMO2-HF: Nuclear repulsion	2983571.249293
FMO2-HF: Total energy	-101716.799429
FMO2-MP2: Total energy	-102013.591514

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.
-11.442	-3.045	7.414	-5.367	-10.445	-0.023

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 : 0.012 / q_NPA : 0.004

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	PHE	0	0.019	0.002	2.868	-1.669	0.659	0.391	-1.260	-1.459	-0.004
4	A	4	ALA	0	-0.026	-0.005	5.358	-0.431	-0.312	-0.001	-0.004	-0.114	0.000
5	A	5	SER	0	0.006	-0.016	6.062	-0.161	-0.161	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.018	0.005	8.138	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.031	0.008	11.129	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.025	-0.014	10.037	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.834	0.915	2.310	-0.912	-0.309	1.229	-0.507	-1.325	-0.002
10	A	10	ASP	-1	-0.852	-0.915	7.059	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.002	-0.016	7.935	0.044	0.044	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.937	0.969	11.037	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.033	-0.023	13.534	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.048	0.014	8.811	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.002	0.021	7.472	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.003	0.004	9.036	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.884	-0.933	11.897	-0.195	-0.195	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.017	0.015	9.094	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.816	0.902	7.731	0.152	0.152	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.027	-0.011	2.655	-1.642	-0.600	0.824	-0.463	-1.403	-0.003
21	A	21	ILE	0	0.048	0.012	3.324	-0.058	0.519	0.012	-0.133	-0.456	0.000
22	A	22	PRO	0	-0.014	0.001	2.547	-3.686	-1.974	2.693	-1.725	-2.681	-0.019
23	A	23	GLN	0	0.011	0.009	2.322	-1.577	0.210	2.232	-1.214	-2.805	0.005
24	A	24	ASP	-1	-0.730	-0.822	3.582	-0.841	-0.612	0.034	-0.061	-0.202	0.000
25	A	25	ILE	0	-0.006	-0.012	7.411	0.330	0.330	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.028	-0.039	9.720	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.055	-0.029	6.500	-0.128	-0.128	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.031	-0.017	7.089	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.054	0.015	6.732	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.884	0.933	8.646	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.050	-0.037	11.823	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.087	-0.054	7.339	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.900	-0.925	12.325	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.047	-0.022	13.492	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.843	-0.924	16.945	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.808	-0.882	20.045	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.037	-0.016	23.358	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.024	0.002	23.129	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.060	-0.032	25.640	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.030	-0.024	26.561	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.878	-0.926	29.293	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.071	-0.033	29.649	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.075	-0.022	28.223	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.000	0.011	31.517	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.979	-0.991	31.000	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.817	0.856	21.556	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.023	0.009	27.072	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.026	-0.015	22.230	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.030	-0.019	23.488	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.061	0.015	23.571	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.020	-0.014	27.975	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.775	-0.885	27.993	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.028	0.006	29.285	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.027	-0.008	31.776	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.872	0.956	33.955	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.944	0.984	34.559	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.002	0.001	37.708	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.012	0.006	39.041	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.000	-0.004	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.782	0.889	41.271	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.030	-0.003	44.543	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.009	0.010	48.114	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.042	-0.015	51.708	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.860	-0.939	54.840	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.908	-0.953	57.809	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.850	0.938	58.465	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.038	-0.033	59.605	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.016	0.010	53.090	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.003	0.004	53.685	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.012	-0.032	45.914	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.020	0.017	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.002	-0.008	46.020	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.001	-0.025	40.767	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.005	0.021	41.428	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.045	-0.035	37.102	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.762	-0.854	38.421	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.033	0.024	36.279	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.000	-0.003	40.083	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.001	0.030	40.998	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.002	-0.016	40.578	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.030	-0.011	42.698	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.024	0.008	41.707	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.012	-0.008	43.789	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.032	0.014	45.057	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.033	-0.009	47.054	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.800	-0.911	50.612	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.806	0.884	53.363	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.005	0.033	51.278	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.007	0.014	49.840	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.002	0.008	44.172	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.015	-0.031	38.444	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.013	-0.005	45.162	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.011	-0.001	41.508	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.028	-0.019	45.212	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.014	0.009	45.096	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.927	0.972	43.784	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.021	-0.028	44.572	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.010	0.000	44.837	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.011	-0.003	42.927	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.006	0.009	37.414	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.005	-0.009	38.174	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.012	0.003	34.196	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.006	0.010	34.048	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.003	-0.019	34.668	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.025	-0.027	33.236	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.025	-0.004	28.666	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.047	0.001	30.016	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.007	-0.013	31.531	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.034	0.005	26.339	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.053	-0.028	25.431	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.031	0.027	28.942	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.020	30.023	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.021	0.001	31.684	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.887	0.949	33.556	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.049	0.021	35.863	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.033	0.003	38.426	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.026	-0.014	39.488	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.772	0.868	39.534	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.000	0.011	43.684	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.834	0.899	44.661	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.017	0.002	48.010	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.023	0.020	50.431	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.014	0.016	52.788	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.040	0.009	56.454	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.032	-0.027	58.176	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.003	0.006	60.265	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.815	-0.919	61.844	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.024	0.010	65.263	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.032	-0.014	67.296	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.887	0.951	66.744	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.017	0.031	63.237	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.035	-0.023	61.462	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.012	-0.014	55.829	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.824	-0.891	58.165	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.024	-0.023	51.807	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.038	0.022	55.178	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.040	-0.021	50.182	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.025	0.007	52.961	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.013	-0.017	52.308	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	MET	0	0.016	0.016	54.251	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.008	-0.001	54.448	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.859	-0.909	55.204	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.031	0.027	54.416	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.001	-0.001	52.848	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.007	-0.013	45.387	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.045	-0.034	48.544	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.018	-0.005	48.764	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.785	0.896	52.202	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.076	0.048	56.055	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.050	-0.041	59.177	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.805	-0.888	60.533	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.072	-0.052	58.874	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.010	-0.004	63.362	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.001	-0.009	65.107	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.914	60.302	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.009	-0.017	62.103	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.058	-0.040	62.583	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.005	0.008	57.997	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.043	-0.016	54.373	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.041	0.031	55.649	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.022	-0.002	53.115	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.018	-0.039	56.504	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.806	-0.894	53.561	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.049	0.015	57.849	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.040	0.010	55.257	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.011	-0.005	59.154	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.030	-0.026	60.507	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.759	0.873	51.570	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.017	0.008	55.561	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.034	-0.030	49.850	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.020	0.012	52.865	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.854	-0.893	47.831	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.030	0.017	48.358	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.009	0.004	43.995	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.022	0.027	44.876	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.010	0.017	44.136	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.007	-0.021	38.639	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.002	-0.022	42.908	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.039	0.040	41.157	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.859	0.918	43.982	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.009	0.012	39.970	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.003	0.001	35.723	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.020	0.004	33.315	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.012	0.030	36.290	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.001	-0.005	35.568	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.007	-0.008	32.681	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.031	-0.022	35.809	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.011	0.018	38.767	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.021	-0.002	40.287	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.000	0.000	43.084	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.016	-0.012	46.366	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.022	0.000	49.714	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.017	0.010	51.761	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.053	-0.023	49.247	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.048	0.039	51.311	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.048	-0.045	50.285	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.039	0.010	50.494	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.020	0.024	45.127	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.019	0.007	43.925	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.022	-0.007	39.916	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.008	0.003	40.281	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.001	0.006	41.621	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.046	0.001	44.807	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.017	0.003	47.472	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.046	0.020	47.913	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.030	-0.035	46.267	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.891	0.952	51.883	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.022	-0.011	51.620	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.026	0.012	56.220	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.012	0.008	59.306	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.003	-0.015	61.259	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.018	0.005	58.855	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.055	-0.043	60.557	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.062	0.023	56.953	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.024	0.014	54.148	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.016	0.026	48.281	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.018	0.016	48.418	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.041	0.001	44.924	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.018	0.029	40.835	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.008	-0.016	38.794	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.040	0.022	36.006	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.007	0.006	37.974	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.827	-0.936	36.700	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.876	-0.925	35.716	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.063	-0.013	33.782	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.873	0.925	27.435	0.030	0.030	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.041	0.048	29.552	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.007	-0.014	27.426	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.015	-0.015	25.452	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.022	0.014	20.977	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.045	-0.017	23.541	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.008	-0.012	23.433	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.007	0.008	24.413	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.003	0.011	26.531	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.001	-0.004	30.290	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.016	-0.007	31.913	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.019	0.008	33.816	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.000	-0.001	34.964	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.066	0.019	35.847	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.014	-0.016	36.973	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.034	0.020	38.605	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	0.010	40.330	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.933	0.959	42.779	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.858	-0.917	42.168	0.033	0.033	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.013	-0.011	45.300	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.028	0.008	43.566	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.020	-0.002	48.606	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.013	-0.005	50.906	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.038	-0.022	52.150	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.042	-0.016	51.531	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.029	0.015	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.000	-0.009	49.566	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.013	0.003	44.186	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.003	-0.002	46.489	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.011	0.009	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.027	0.026	44.815	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.012	-0.017	44.476	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.052	0.012	46.903	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.004	-0.005	49.030	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.025	-0.018	47.901	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.031	0.014	51.526	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.001	-0.004	53.275	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.064	-0.020	54.130	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.025	-0.009	55.097	0.001	0.001	0.000	0.000	0.000	0.000

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