FMO DATABASE

FMODB ID: ZV75N

Calculation Name: 4P52-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P52

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-22

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4275313.896199
FMO2-HF: Nuclear repulsion	4158570.195604
FMO2-HF: Total energy	-116743.700595
FMO2-MP2: Total energy	-117082.877102

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
1.153	3.088	-0.018	-0.815	-1.101	-0.001

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.029

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	TYR	0	0.003	0.001	3.829	0.457	2.392	-0.018	-0.815	-1.101	-0.001
4	A	-2	PHE	0	0.009	0.005	6.594	-0.691	-0.691	0.000	0.000	0.000	0.000
5	A	-1	GLN	0	-0.001	-0.003	10.159	0.309	0.309	0.000	0.000	0.000	0.000
6	A	0	SER	0	0.009	0.012	13.143	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.010	-0.009	16.033	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	2	LYS	1	0.898	0.960	19.116	-0.421	-0.421	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.819	-0.895	21.819	0.342	0.342	0.000	0.000	0.000	0.000
10	A	4	SER	0	-0.014	-0.026	24.420	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	5	ILE	0	-0.086	-0.039	23.391	0.013	0.013	0.000	0.000	0.000	0.000
12	A	6	LYS	1	0.915	0.952	26.870	-0.212	-0.212	0.000	0.000	0.000	0.000
13	A	7	VAL	0	-0.020	0.006	27.267	0.012	0.012	0.000	0.000	0.000	0.000
14	A	8	PHE	0	0.008	0.002	29.917	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.004	-0.006	31.662	0.018	0.018	0.000	0.000	0.000	0.000
16	A	10	PRO	0	-0.009	0.013	33.416	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	11	ALA	0	0.059	0.017	36.459	0.005	0.005	0.000	0.000	0.000	0.000
18	A	12	THR	0	-0.045	-0.016	37.767	0.004	0.004	0.000	0.000	0.000	0.000
19	A	13	VAL	0	-0.022	-0.003	40.504	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.069	0.027	43.103	0.003	0.003	0.000	0.000	0.000	0.000
21	A	15	ASN	0	0.010	0.018	44.457	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	16	VAL	0	-0.042	-0.023	43.773	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	17	SER	0	0.016	-0.004	47.230	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	18	CYS	0	-0.017	0.015	50.454	0.003	0.003	0.000	0.000	0.000	0.000
25	A	19	GLY	0	0.026	0.014	47.280	0.000	0.000	0.000	0.000	0.000	0.000
26	A	20	PHE	0	-0.030	-0.033	46.912	0.006	0.006	0.000	0.000	0.000	0.000
27	A	21	ASP	-1	-0.855	-0.929	45.893	0.140	0.140	0.000	0.000	0.000	0.000
28	A	22	VAL	0	-0.030	-0.015	43.451	0.008	0.008	0.000	0.000	0.000	0.000
29	A	23	LEU	0	-0.016	0.014	42.264	0.007	0.007	0.000	0.000	0.000	0.000
30	A	24	GLY	0	0.050	0.019	41.092	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	25	PHE	0	-0.074	-0.025	38.504	0.006	0.006	0.000	0.000	0.000	0.000
32	A	26	ALA	0	0.016	0.029	35.722	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	27	VAL	0	0.020	0.009	37.805	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	28	ASP	-1	-0.872	-0.949	36.265	0.170	0.170	0.000	0.000	0.000	0.000
35	A	29	ASN	0	-0.126	-0.035	37.638	0.008	0.008	0.000	0.000	0.000	0.000
36	A	30	PRO	0	0.046	0.019	40.465	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	31	GLY	0	0.085	0.003	37.899	0.007	0.007	0.000	0.000	0.000	0.000
38	A	32	ASP	-1	-0.787	-0.850	37.172	0.170	0.170	0.000	0.000	0.000	0.000
39	A	33	GLU	-1	-0.824	-0.915	34.548	0.192	0.192	0.000	0.000	0.000	0.000
40	A	34	VAL	0	0.011	0.010	32.027	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	35	LEU	0	-0.050	-0.018	31.110	0.015	0.015	0.000	0.000	0.000	0.000
42	A	36	LEU	0	-0.016	0.006	28.009	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	37	ARG	1	0.876	0.898	28.666	-0.204	-0.204	0.000	0.000	0.000	0.000
44	A	38	LEU	0	0.024	0.018	23.270	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	39	SER	0	-0.044	-0.011	28.006	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	40	ASP	-1	-0.825	-0.912	28.695	0.289	0.289	0.000	0.000	0.000	0.000
47	A	41	LYS	1	0.880	0.954	30.897	-0.193	-0.193	0.000	0.000	0.000	0.000
48	A	42	LYS	1	0.905	0.927	29.943	-0.293	-0.293	0.000	0.000	0.000	0.000
49	A	43	GLY	0	0.028	0.014	33.490	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	44	VAL	0	0.032	0.027	32.164	0.006	0.006	0.000	0.000	0.000	0.000
51	A	45	ARG	1	0.752	0.834	34.319	-0.241	-0.241	0.000	0.000	0.000	0.000
52	A	46	ILE	0	0.010	-0.002	36.458	0.009	0.009	0.000	0.000	0.000	0.000
53	A	47	THR	0	-0.039	-0.013	36.993	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	48	SER	0	-0.017	-0.016	39.360	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	49	ILE	0	-0.024	-0.006	40.009	0.009	0.009	0.000	0.000	0.000	0.000
56	A	50	THR	0	0.007	0.014	41.972	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	51	GLY	0	0.019	0.002	43.262	0.006	0.006	0.000	0.000	0.000	0.000
58	A	52	ASP	-1	-0.806	-0.916	45.172	0.138	0.138	0.000	0.000	0.000	0.000
59	A	53	ASP	-1	-0.874	-0.949	46.965	0.101	0.101	0.000	0.000	0.000	0.000
60	A	54	GLY	0	-0.074	-0.035	48.695	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	55	ARG	1	0.803	0.884	49.052	-0.111	-0.111	0.000	0.000	0.000	0.000
62	A	56	LEU	0	-0.031	-0.012	42.833	0.003	0.003	0.000	0.000	0.000	0.000
63	A	57	PRO	0	-0.005	0.000	44.047	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.924	0.956	43.747	-0.132	-0.132	0.000	0.000	0.000	0.000
65	A	59	ASP	-1	-0.835	-0.901	42.982	0.167	0.167	0.000	0.000	0.000	0.000
66	A	60	ALA	0	0.050	0.008	38.649	0.002	0.002	0.000	0.000	0.000	0.000
67	A	61	GLU	-1	-0.931	-0.938	39.728	0.196	0.196	0.000	0.000	0.000	0.000
68	A	62	LYS	1	0.832	0.903	41.802	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	63	ASN	0	-0.048	-0.020	39.888	0.005	0.005	0.000	0.000	0.000	0.000
70	A	64	THR	0	0.063	0.020	38.742	0.010	0.010	0.000	0.000	0.000	0.000
71	A	65	VAL	0	-0.004	0.011	34.375	0.014	0.014	0.000	0.000	0.000	0.000
72	A	66	SER	0	0.010	-0.037	34.695	0.015	0.015	0.000	0.000	0.000	0.000
73	A	67	ILE	0	-0.006	0.022	35.351	0.015	0.015	0.000	0.000	0.000	0.000
74	A	68	SER	0	0.037	-0.012	33.238	0.012	0.012	0.000	0.000	0.000	0.000
75	A	69	ILE	0	-0.055	-0.022	29.820	0.021	0.021	0.000	0.000	0.000	0.000
76	A	70	LEU	0	-0.015	-0.001	30.661	0.023	0.023	0.000	0.000	0.000	0.000
77	A	71	ARG	1	0.855	0.915	32.154	-0.265	-0.265	0.000	0.000	0.000	0.000
78	A	72	TYR	0	-0.027	-0.008	22.733	0.023	0.023	0.000	0.000	0.000	0.000
79	A	73	LEU	0	-0.022	-0.029	26.459	0.028	0.028	0.000	0.000	0.000	0.000
80	A	74	GLU	-1	-0.903	-0.955	28.121	0.297	0.297	0.000	0.000	0.000	0.000
81	A	75	THR	0	-0.049	-0.033	27.584	0.003	0.003	0.000	0.000	0.000	0.000
82	A	76	LEU	0	-0.056	-0.030	22.566	0.024	0.024	0.000	0.000	0.000	0.000
83	A	77	GLY	0	-0.018	0.005	24.697	0.030	0.030	0.000	0.000	0.000	0.000
84	A	78	ILE	0	-0.067	-0.036	22.742	0.024	0.024	0.000	0.000	0.000	0.000
85	A	79	GLU	-1	-0.860	-0.916	26.180	0.272	0.272	0.000	0.000	0.000	0.000
86	A	80	GLN	0	-0.058	-0.046	25.455	0.033	0.033	0.000	0.000	0.000	0.000
87	A	81	GLY	0	-0.015	0.018	28.064	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	82	ILE	0	0.007	-0.007	27.202	0.020	0.020	0.000	0.000	0.000	0.000
89	A	83	GLU	-1	-0.854	-0.886	31.177	0.189	0.189	0.000	0.000	0.000	0.000
90	A	84	ILE	0	0.011	-0.005	32.609	0.014	0.014	0.000	0.000	0.000	0.000
91	A	85	GLU	-1	-0.819	-0.882	34.690	0.181	0.181	0.000	0.000	0.000	0.000
92	A	86	LEU	0	-0.022	-0.012	35.752	0.011	0.011	0.000	0.000	0.000	0.000
93	A	87	THR	0	-0.043	-0.038	37.765	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	88	LYS	1	0.812	0.902	39.178	-0.163	-0.163	0.000	0.000	0.000	0.000
95	A	89	LYS	1	0.852	0.913	37.722	-0.165	-0.165	0.000	0.000	0.000	0.000
96	A	90	MET	0	-0.022	0.013	41.137	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	91	PRO	0	0.055	0.039	44.011	0.004	0.004	0.000	0.000	0.000	0.000
98	A	92	LEU	0	0.010	0.002	45.703	0.005	0.005	0.000	0.000	0.000	0.000
99	A	93	GLY	0	0.000	0.000	47.406	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	94	SER	0	0.030	0.011	46.652	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	95	GLY	0	0.024	0.022	48.017	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	96	LEU	0	-0.023	-0.008	43.957	0.001	0.001	0.000	0.000	0.000	0.000
103	A	97	GLY	0	0.068	0.041	41.639	0.007	0.007	0.000	0.000	0.000	0.000
104	A	98	SER	0	0.000	-0.014	40.603	0.011	0.011	0.000	0.000	0.000	0.000
105	A	99	SER	0	-0.019	-0.045	40.630	0.004	0.004	0.000	0.000	0.000	0.000
106	A	100	ALA	0	0.065	0.035	38.130	0.009	0.009	0.000	0.000	0.000	0.000
107	A	101	ALA	0	0.016	0.013	36.319	0.017	0.017	0.000	0.000	0.000	0.000
108	A	102	SER	0	-0.018	-0.038	35.328	0.011	0.011	0.000	0.000	0.000	0.000
109	A	103	THR	0	-0.013	0.015	35.013	0.014	0.014	0.000	0.000	0.000	0.000
110	A	104	VAL	0	0.001	0.002	31.263	0.023	0.023	0.000	0.000	0.000	0.000
111	A	105	ALA	0	-0.022	-0.016	30.788	0.027	0.027	0.000	0.000	0.000	0.000
112	A	106	GLY	0	0.008	-0.004	30.237	0.020	0.020	0.000	0.000	0.000	0.000
113	A	107	VAL	0	0.024	0.009	28.127	0.025	0.025	0.000	0.000	0.000	0.000
114	A	108	TYR	0	0.004	-0.003	24.108	0.051	0.051	0.000	0.000	0.000	0.000
115	A	109	ALA	0	-0.028	-0.012	25.310	0.041	0.041	0.000	0.000	0.000	0.000
116	A	110	ILE	0	0.020	0.003	25.181	0.032	0.032	0.000	0.000	0.000	0.000
117	A	111	ASN	0	0.022	0.017	21.638	0.067	0.067	0.000	0.000	0.000	0.000
118	A	112	GLN	0	-0.014	-0.006	20.138	0.049	0.049	0.000	0.000	0.000	0.000
119	A	113	LEU	0	-0.037	-0.016	20.259	0.057	0.057	0.000	0.000	0.000	0.000
120	A	114	LEU	0	-0.010	0.004	20.800	0.022	0.022	0.000	0.000	0.000	0.000
121	A	115	GLY	0	-0.027	-0.020	16.964	0.068	0.068	0.000	0.000	0.000	0.000
122	A	116	ASN	0	-0.064	-0.039	16.433	0.119	0.119	0.000	0.000	0.000	0.000
123	A	117	LYS	1	0.935	0.977	17.489	-0.812	-0.812	0.000	0.000	0.000	0.000
124	A	118	MET	0	0.006	0.026	18.862	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	119	GLU	-1	-0.839	-0.900	19.879	0.652	0.652	0.000	0.000	0.000	0.000
126	A	120	VAL	0	0.035	0.001	21.610	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	121	LYS	1	0.843	0.898	23.898	-0.552	-0.552	0.000	0.000	0.000	0.000
128	A	122	ASP	-1	-0.820	-0.898	24.159	0.475	0.475	0.000	0.000	0.000	0.000
129	A	123	LEU	0	-0.028	-0.014	24.605	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	124	LEU	0	-0.004	0.003	27.977	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	125	PRO	0	0.038	0.013	30.110	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	126	PHE	0	0.063	0.028	27.009	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	127	ALA	0	0.002	0.007	32.370	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	128	MET	0	-0.034	-0.018	34.000	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	129	GLU	-1	-0.826	-0.904	34.523	0.264	0.264	0.000	0.000	0.000	0.000
136	A	130	GLY	0	0.002	0.008	36.185	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	131	GLU	-1	-0.804	-0.897	37.518	0.187	0.187	0.000	0.000	0.000	0.000
138	A	132	PHE	0	-0.071	-0.023	40.096	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	133	LEU	0	-0.014	-0.015	38.728	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	134	ALA	0	-0.020	0.013	41.547	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	135	CYS	0	-0.059	-0.039	43.398	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	136	GLY	0	0.008	0.009	45.163	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	137	SER	0	-0.079	-0.051	44.730	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	138	ALA	0	-0.010	0.008	40.084	0.003	0.003	0.000	0.000	0.000	0.000
145	A	139	HIS	0	0.008	0.007	41.482	0.000	0.000	0.000	0.000	0.000	0.000
146	A	140	ALA	0	0.042	0.024	38.205	0.007	0.007	0.000	0.000	0.000	0.000
147	A	141	ASP	-1	-0.820	-0.926	38.243	0.174	0.174	0.000	0.000	0.000	0.000
148	A	142	ASN	0	-0.047	-0.044	39.955	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	143	VAL	0	0.018	-0.012	34.566	0.008	0.008	0.000	0.000	0.000	0.000
150	A	144	ALA	0	0.027	0.016	33.874	0.015	0.015	0.000	0.000	0.000	0.000
151	A	145	PRO	0	0.001	0.009	33.332	0.016	0.016	0.000	0.000	0.000	0.000
152	A	146	CYS	0	-0.090	-0.015	34.215	0.009	0.009	0.000	0.000	0.000	0.000
153	A	147	LEU	0	0.000	-0.013	28.186	0.010	0.010	0.000	0.000	0.000	0.000
154	A	148	TYR	0	-0.081	-0.060	28.634	0.015	0.015	0.000	0.000	0.000	0.000
155	A	149	GLY	0	0.067	0.056	30.015	0.007	0.007	0.000	0.000	0.000	0.000
156	A	150	GLY	0	-0.052	-0.037	32.289	0.003	0.003	0.000	0.000	0.000	0.000
157	A	151	PHE	0	0.019	-0.012	34.539	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	152	VAL	0	-0.014	-0.006	34.935	0.008	0.008	0.000	0.000	0.000	0.000
159	A	153	LEU	0	0.001	0.006	37.611	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	154	VAL	0	-0.033	-0.031	38.429	0.014	0.014	0.000	0.000	0.000	0.000
161	A	155	ARG	1	0.857	0.924	39.618	-0.187	-0.187	0.000	0.000	0.000	0.000
162	A	156	SER	0	-0.036	-0.039	40.484	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	157	TYR	0	0.013	0.006	40.116	0.014	0.014	0.000	0.000	0.000	0.000
164	A	158	ASP	-1	-0.937	-0.930	40.217	0.203	0.203	0.000	0.000	0.000	0.000
165	A	159	PRO	0	0.001	-0.020	37.458	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	160	LEU	0	-0.003	-0.009	34.771	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	161	ASP	-1	-0.903	-0.928	35.681	0.225	0.225	0.000	0.000	0.000	0.000
168	A	162	VAL	0	-0.003	-0.014	34.028	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	163	VAL	0	0.030	0.015	34.274	0.012	0.012	0.000	0.000	0.000	0.000
170	A	164	LYS	1	0.849	0.919	29.603	-0.288	-0.288	0.000	0.000	0.000	0.000
171	A	165	LEU	0	-0.021	-0.018	34.282	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	166	PRO	0	-0.018	-0.005	34.973	0.003	0.003	0.000	0.000	0.000	0.000
173	A	167	VAL	0	0.021	0.003	36.307	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	168	PRO	0	0.034	0.025	38.188	0.001	0.001	0.000	0.000	0.000	0.000
175	A	169	ALA	0	-0.013	-0.010	37.336	0.003	0.003	0.000	0.000	0.000	0.000
176	A	170	ASN	0	-0.063	-0.030	38.905	0.003	0.003	0.000	0.000	0.000	0.000
177	A	171	LEU	0	-0.010	0.004	41.639	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	172	TYR	0	-0.020	-0.029	42.050	0.006	0.006	0.000	0.000	0.000	0.000
179	A	173	ALA	0	0.029	0.011	43.519	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	174	THR	0	-0.058	-0.028	45.252	0.001	0.001	0.000	0.000	0.000	0.000
181	A	175	ILE	0	0.009	0.005	44.787	0.000	0.000	0.000	0.000	0.000	0.000
182	A	176	ILE	0	-0.009	0.001	48.100	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	177	HIS	0	0.045	0.010	49.250	0.004	0.004	0.000	0.000	0.000	0.000
184	A	178	PRO	0	0.013	0.013	51.333	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	179	HIS	0	-0.087	-0.064	52.098	0.000	0.000	0.000	0.000	0.000	0.000
186	A	180	VAL	0	-0.003	-0.008	55.365	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	181	GLU	-1	-0.800	-0.870	54.355	0.107	0.107	0.000	0.000	0.000	0.000
188	A	182	VAL	0	0.010	0.023	55.108	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	183	GLN	0	-0.011	-0.017	54.107	0.008	0.008	0.000	0.000	0.000	0.000
190	A	184	THR	0	0.035	0.005	49.229	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	185	LYS	1	0.837	0.897	52.494	-0.096	-0.096	0.000	0.000	0.000	0.000
192	A	186	ASP	-1	-0.804	-0.907	54.838	0.093	0.093	0.000	0.000	0.000	0.000
193	A	187	ALA	0	0.066	0.041	53.717	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	188	ARG	1	0.925	0.972	49.844	-0.126	-0.126	0.000	0.000	0.000	0.000
195	A	189	ASN	0	-0.047	-0.034	54.736	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	190	ILE	0	0.014	0.026	57.818	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	191	LEU	0	-0.021	0.011	53.415	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	192	PRO	0	0.005	0.012	58.098	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	193	LYS	1	0.956	0.966	58.338	-0.087	-0.087	0.000	0.000	0.000	0.000
200	A	194	GLN	0	-0.005	0.002	58.858	0.004	0.004	0.000	0.000	0.000	0.000
201	A	195	ILE	0	0.038	0.018	56.823	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	196	ALA	0	0.022	0.012	61.118	0.000	0.000	0.000	0.000	0.000	0.000
203	A	197	LEU	0	0.051	0.020	59.310	0.002	0.002	0.000	0.000	0.000	0.000
204	A	198	SER	0	0.014	-0.001	60.231	0.003	0.003	0.000	0.000	0.000	0.000
205	A	199	GLN	0	0.041	0.020	60.459	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	200	ALA	0	0.025	0.014	56.457	0.002	0.002	0.000	0.000	0.000	0.000
207	A	201	VAL	0	-0.026	-0.013	56.076	0.003	0.003	0.000	0.000	0.000	0.000
208	A	202	ALA	0	-0.014	-0.003	56.561	0.001	0.001	0.000	0.000	0.000	0.000
209	A	203	GLN	0	0.000	-0.007	53.165	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	204	TRP	0	0.019	-0.014	51.766	0.003	0.003	0.000	0.000	0.000	0.000
211	A	205	GLY	0	-0.010	0.006	51.611	0.002	0.002	0.000	0.000	0.000	0.000
212	A	206	ASN	0	-0.016	-0.003	52.344	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	207	VAL	0	0.036	0.011	47.211	0.002	0.002	0.000	0.000	0.000	0.000
214	A	208	GLY	0	-0.015	-0.003	47.581	0.005	0.005	0.000	0.000	0.000	0.000
215	A	209	GLY	0	-0.008	-0.005	47.977	0.001	0.001	0.000	0.000	0.000	0.000
216	A	210	LEU	0	0.008	-0.010	46.080	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	211	VAL	0	0.014	0.001	42.262	0.003	0.003	0.000	0.000	0.000	0.000
218	A	212	ALA	0	-0.014	-0.001	43.501	0.003	0.003	0.000	0.000	0.000	0.000
219	A	213	GLY	0	0.032	-0.003	44.921	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	214	LEU	0	-0.044	-0.014	41.552	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	215	LEU	0	-0.008	-0.007	38.622	0.002	0.002	0.000	0.000	0.000	0.000
222	A	216	MET	0	-0.036	-0.008	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	217	ASN	0	-0.071	-0.032	39.581	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	218	ASP	-1	-0.845	-0.919	43.523	0.072	0.072	0.000	0.000	0.000	0.000
225	A	219	THR	0	0.018	-0.003	47.296	0.003	0.003	0.000	0.000	0.000	0.000
226	A	220	SER	0	0.025	0.002	49.102	0.001	0.001	0.000	0.000	0.000	0.000
227	A	221	LEU	0	-0.041	0.002	48.966	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	222	ILE	0	0.047	0.038	45.472	0.001	0.001	0.000	0.000	0.000	0.000
229	A	223	GLY	0	0.006	0.011	49.870	0.001	0.001	0.000	0.000	0.000	0.000
230	A	224	ARG	1	0.856	0.909	53.013	-0.071	-0.071	0.000	0.000	0.000	0.000
231	A	225	SER	0	0.016	-0.009	50.762	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	226	MET	0	-0.079	-0.009	49.513	0.004	0.004	0.000	0.000	0.000	0.000
233	A	227	GLN	0	-0.046	-0.011	52.630	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	228	ASP	-1	-0.735	-0.852	53.963	0.101	0.101	0.000	0.000	0.000	0.000
235	A	229	HIS	0	-0.014	-0.014	55.845	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	230	ILE	0	-0.055	-0.034	55.980	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	231	VAL	0	-0.024	-0.011	53.046	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	232	GLU	-1	-0.769	-0.855	55.533	0.085	0.085	0.000	0.000	0.000	0.000
239	A	233	PRO	0	-0.008	-0.002	56.982	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	234	ALA	0	-0.015	0.008	58.811	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	235	ARG	1	0.900	0.925	50.906	-0.113	-0.113	0.000	0.000	0.000	0.000
242	A	236	SER	0	0.018	0.023	58.314	0.000	0.000	0.000	0.000	0.000	0.000
243	A	237	VAL	0	0.017	0.007	59.656	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	238	LEU	0	-0.069	-0.029	57.887	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	239	ILE	0	-0.044	-0.017	55.208	0.002	0.002	0.000	0.000	0.000	0.000
246	A	240	PRO	0	0.013	0.006	59.214	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	241	GLY	0	0.076	0.030	60.429	0.001	0.001	0.000	0.000	0.000	0.000
248	A	242	PHE	0	-0.037	-0.008	55.508	0.000	0.000	0.000	0.000	0.000	0.000
249	A	243	ASP	-1	-0.864	-0.943	59.983	0.070	0.070	0.000	0.000	0.000	0.000
250	A	244	ASP	-1	-0.926	-0.965	62.261	0.060	0.060	0.000	0.000	0.000	0.000
251	A	245	VAL	0	-0.033	-0.016	56.668	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	246	LYS	1	0.832	0.886	56.257	-0.082	-0.082	0.000	0.000	0.000	0.000
253	A	247	LYS	1	0.812	0.888	58.496	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	248	ALA	0	0.016	0.017	59.638	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	249	ALA	0	0.004	-0.008	54.826	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	250	LEU	0	-0.021	-0.022	56.190	0.000	0.000	0.000	0.000	0.000	0.000
257	A	251	ASP	-1	-0.800	-0.876	58.112	0.054	0.054	0.000	0.000	0.000	0.000
258	A	252	ALA	0	-0.106	-0.039	56.697	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	253	GLY	0	0.005	-0.001	56.154	0.000	0.000	0.000	0.000	0.000	0.000
260	A	254	ALA	0	-0.047	-0.022	52.845	0.002	0.002	0.000	0.000	0.000	0.000
261	A	255	LEU	0	-0.063	-0.036	48.420	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	256	GLY	0	0.067	0.018	52.076	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	257	CYS	0	-0.088	-0.048	51.882	0.002	0.002	0.000	0.000	0.000	0.000
264	A	258	SER	0	-0.015	-0.022	51.666	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	259	ILE	0	0.019	0.019	51.690	0.001	0.001	0.000	0.000	0.000	0.000
266	A	260	SER	0	-0.020	-0.016	46.761	0.004	0.004	0.000	0.000	0.000	0.000
267	A	261	GLY	0	0.038	0.014	47.205	0.000	0.000	0.000	0.000	0.000	0.000
268	A	262	SER	0	-0.053	-0.048	47.818	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	263	GLY	0	-0.019	0.012	50.325	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	264	PRO	0	-0.017	-0.020	51.362	0.004	0.004	0.000	0.000	0.000	0.000
271	A	265	SER	0	0.007	-0.006	49.225	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	266	ILE	0	-0.030	0.008	51.233	0.002	0.002	0.000	0.000	0.000	0.000
273	A	267	PHE	0	-0.011	-0.006	47.522	0.002	0.002	0.000	0.000	0.000	0.000
274	A	268	ALA	0	0.040	0.013	49.316	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	269	LEU	0	-0.006	0.008	45.342	0.004	0.004	0.000	0.000	0.000	0.000
276	A	270	SER	0	0.029	-0.003	47.461	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	271	THR	0	0.030	0.019	46.502	0.004	0.004	0.000	0.000	0.000	0.000
278	A	272	SER	0	0.058	0.030	46.119	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	273	GLN	0	0.082	0.049	43.341	0.005	0.005	0.000	0.000	0.000	0.000
280	A	274	GLU	-1	-0.979	-0.981	46.644	0.050	0.050	0.000	0.000	0.000	0.000
281	A	275	ALA	0	0.002	-0.014	50.279	0.000	0.000	0.000	0.000	0.000	0.000
282	A	276	ALA	0	0.007	0.011	47.522	0.000	0.000	0.000	0.000	0.000	0.000
283	A	277	GLN	0	0.051	0.018	47.732	0.003	0.003	0.000	0.000	0.000	0.000
284	A	278	LYS	1	0.895	0.940	50.838	-0.059	-0.059	0.000	0.000	0.000	0.000
285	A	279	ILE	0	-0.017	0.002	51.642	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	280	GLY	0	0.036	0.012	51.969	0.000	0.000	0.000	0.000	0.000	0.000
287	A	281	GLN	0	-0.019	-0.023	52.821	0.002	0.002	0.000	0.000	0.000	0.000
288	A	282	ALA	0	-0.032	-0.006	55.821	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	283	MET	0	-0.021	-0.003	51.634	0.000	0.000	0.000	0.000	0.000	0.000
290	A	284	LYS	1	0.882	0.927	54.335	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	285	LYS	1	0.956	0.989	57.074	-0.053	-0.053	0.000	0.000	0.000	0.000
292	A	286	GLY	0	0.003	0.001	60.018	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	287	PHE	0	0.025	-0.002	55.765	0.000	0.000	0.000	0.000	0.000	0.000
294	A	288	ASP	-1	-0.884	-0.944	59.545	0.065	0.065	0.000	0.000	0.000	0.000
295	A	289	ALA	0	-0.077	-0.023	62.043	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	290	ILE	0	-0.039	-0.019	61.999	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	291	ASN	0	-0.077	-0.035	63.903	0.000	0.000	0.000	0.000	0.000	0.000
298	A	292	ILE	0	-0.025	-0.009	58.286	0.001	0.001	0.000	0.000	0.000	0.000
299	A	293	GLY	0	0.044	0.029	57.560	0.000	0.000	0.000	0.000	0.000	0.000
300	A	294	SER	0	0.059	0.028	54.401	0.002	0.002	0.000	0.000	0.000	0.000
301	A	295	ASP	-1	-0.875	-0.906	49.353	0.094	0.094	0.000	0.000	0.000	0.000
302	A	296	VAL	0	-0.005	-0.014	49.422	0.002	0.002	0.000	0.000	0.000	0.000
303	A	297	TYR	0	-0.020	-0.008	44.247	0.003	0.003	0.000	0.000	0.000	0.000
304	A	298	VAL	0	-0.018	-0.016	44.880	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	299	SER	0	-0.017	-0.011	39.838	0.001	0.001	0.000	0.000	0.000	0.000
306	A	300	THR	0	0.056	0.044	37.688	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	301	VAL	0	-0.029	-0.003	36.433	0.005	0.005	0.000	0.000	0.000	0.000
308	A	302	ASN	0	-0.008	0.002	33.160	0.013	0.013	0.000	0.000	0.000	0.000
309	A	303	GLN	0	0.010	-0.022	31.112	0.020	0.020	0.000	0.000	0.000	0.000
310	A	304	GLN	0	-0.081	-0.021	25.813	0.012	0.012	0.000	0.000	0.000	0.000
311	A	305	GLY	0	0.047	0.028	28.884	0.023	0.023	0.000	0.000	0.000	0.000
312	A	306	PRO	0	-0.033	-0.009	27.753	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	307	LYS	1	0.927	0.977	27.592	-0.197	-0.197	0.000	0.000	0.000	0.000
314	A	308	VAL	0	0.008	0.007	23.661	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	309	ILE	0	-0.049	-0.024	26.927	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)