FMO DATABASE

FMODB ID: R8QG8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4286045.586289
FMO2-HF: Nuclear repulsion	4169301.151549
FMO2-HF: Total energy	-116744.43474
FMO2-MP2: Total energy	-117083.648001

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.
1.788	3.645	-0.012	-0.76	-1.086	0

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 : -0.023 / q_NPA : -0.025

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].
3	A	-3	TYR	0	0.000	-0.002	3.866	1.215	3.072	-0.012	-0.760	-1.086
4	A	-2	PHE	0	0.007	-0.001	6.847	-0.745	-0.745	0.000	0.000	0.000
5	A	-1	GLN	0	0.006	-0.002	10.517	0.376	0.376	0.000	0.000	0.000
6	A	0	SER	0	0.014	0.016	13.704	-0.172	-0.172	0.000	0.000	0.000
7	A	1	MET	0	-0.006	-0.008	16.387	0.014	0.014	0.000	0.000	0.000
8	A	2	LYS	1	0.900	0.964	19.373	-0.320	-0.320	0.000	0.000	0.000
9	A	3	ASP	-1	-0.799	-0.875	22.449	0.282	0.282	0.000	0.000	0.000
10	A	4	SER	0	-0.030	-0.038	25.074	-0.003	-0.003	0.000	0.000	0.000
11	A	5	ILE	0	-0.084	-0.044	23.768	0.004	0.004	0.000	0.000	0.000
12	A	6	LYS	1	0.876	0.931	27.087	-0.156	-0.156	0.000	0.000	0.000
13	A	7	VAL	0	-0.008	0.007	27.328	0.006	0.006	0.000	0.000	0.000
14	A	8	PHE	0	0.029	0.008	30.047	-0.011	-0.011	0.000	0.000	0.000
15	A	9	ALA	0	0.001	-0.003	31.696	0.017	0.017	0.000	0.000	0.000
16	A	10	PRO	0	-0.012	0.011	33.670	-0.013	-0.013	0.000	0.000	0.000
17	A	11	ALA	0	0.050	0.016	36.692	0.006	0.006	0.000	0.000	0.000
18	A	12	THR	0	-0.044	-0.028	37.891	0.002	0.002	0.000	0.000	0.000
19	A	13	VAL	0	-0.031	-0.003	40.826	-0.003	-0.003	0.000	0.000	0.000
20	A	14	ALA	0	0.071	0.034	43.501	0.002	0.002	0.000	0.000	0.000
21	A	15	ASN	0	-0.001	0.003	44.490	-0.006	-0.006	0.000	0.000	0.000
22	A	16	VAL	0	-0.046	-0.020	43.968	-0.003	-0.003	0.000	0.000	0.000
23	A	17	SER	0	0.002	0.001	47.351	-0.004	-0.004	0.000	0.000	0.000
24	A	18	CYS	0	-0.025	-0.004	50.740	0.004	0.004	0.000	0.000	0.000
25	A	19	GLY	0	0.027	0.015	47.383	0.001	0.001	0.000	0.000	0.000
26	A	20	PHE	0	-0.012	-0.024	46.997	0.005	0.005	0.000	0.000	0.000
27	A	21	ASP	-1	-0.826	-0.904	46.102	0.121	0.121	0.000	0.000	0.000
28	A	22	VAL	0	-0.021	-0.005	43.546	0.009	0.009	0.000	0.000	0.000
29	A	23	LEU	0	-0.021	0.000	42.550	0.005	0.005	0.000	0.000	0.000
30	A	24	GLY	0	0.030	0.011	41.378	-0.004	-0.004	0.000	0.000	0.000
31	A	25	PHE	0	-0.062	-0.020	38.810	0.004	0.004	0.000	0.000	0.000
32	A	26	ALA	0	0.024	0.028	36.080	-0.002	-0.002	0.000	0.000	0.000
33	A	27	VAL	0	0.017	0.009	38.177	-0.007	-0.007	0.000	0.000	0.000
34	A	28	ASP	-1	-0.876	-0.956	35.989	0.109	0.109	0.000	0.000	0.000
35	A	29	ASN	0	-0.109	-0.047	37.741	0.006	0.006	0.000	0.000	0.000
36	A	30	PRO	0	0.028	0.027	40.534	-0.003	-0.003	0.000	0.000	0.000
37	A	31	GLY	0	0.056	-0.006	38.219	0.005	0.005	0.000	0.000	0.000
38	A	32	ASP	-1	-0.770	-0.845	37.473	0.134	0.134	0.000	0.000	0.000
39	A	33	GLU	-1	-0.824	-0.908	34.626	0.133	0.133	0.000	0.000	0.000
40	A	34	VAL	0	0.017	0.015	32.367	-0.008	-0.008	0.000	0.000	0.000
41	A	35	LEU	0	-0.063	-0.021	31.407	0.010	0.010	0.000	0.000	0.000
42	A	36	LEU	0	-0.010	-0.003	28.224	-0.004	-0.004	0.000	0.000	0.000
43	A	37	ARG	1	0.864	0.892	28.781	-0.174	-0.174	0.000	0.000	0.000
44	A	38	LEU	0	0.040	0.021	23.176	0.001	0.001	0.000	0.000	0.000
45	A	39	SER	0	-0.042	-0.018	27.915	-0.028	-0.028	0.000	0.000	0.000
46	A	40	ASP	-1	-0.852	-0.927	28.943	0.274	0.274	0.000	0.000	0.000
47	A	41	LYS	1	0.887	0.960	30.892	-0.184	-0.184	0.000	0.000	0.000
48	A	42	LYS	1	0.841	0.906	29.973	-0.302	-0.302	0.000	0.000	0.000
49	A	43	GLY	0	0.035	0.019	33.452	-0.017	-0.017	0.000	0.000	0.000
50	A	44	VAL	0	0.018	0.015	32.307	0.001	0.001	0.000	0.000	0.000
51	A	45	ARG	1	0.756	0.842	34.259	-0.224	-0.224	0.000	0.000	0.000
52	A	46	ILE	0	-0.003	-0.006	36.284	0.008	0.008	0.000	0.000	0.000
53	A	47	THR	0	-0.038	-0.028	37.118	-0.007	-0.007	0.000	0.000	0.000
54	A	48	SER	0	-0.021	-0.017	39.266	-0.012	-0.012	0.000	0.000	0.000
55	A	49	ILE	0	-0.009	0.003	39.950	0.009	0.009	0.000	0.000	0.000
56	A	50	THR	0	-0.027	-0.011	42.201	-0.009	-0.009	0.000	0.000	0.000
57	A	51	GLY	0	0.036	0.019	43.170	0.004	0.004	0.000	0.000	0.000
58	A	52	ASP	-1	-0.777	-0.912	45.354	0.114	0.114	0.000	0.000	0.000
59	A	53	ASP	-1	-0.908	-0.937	47.096	0.083	0.083	0.000	0.000	0.000
60	A	54	GLY	0	-0.047	-0.027	48.947	-0.002	-0.002	0.000	0.000	0.000
61	A	55	ARG	1	0.777	0.858	49.273	-0.087	-0.087	0.000	0.000	0.000
62	A	56	LEU	0	-0.003	0.007	42.813	0.003	0.003	0.000	0.000	0.000
63	A	57	PRO	0	0.034	0.019	44.454	-0.003	-0.003	0.000	0.000	0.000
64	A	58	LYS	1	0.861	0.910	43.649	-0.112	-0.112	0.000	0.000	0.000
65	A	59	ASP	-1	-0.820	-0.898	42.861	0.156	0.156	0.000	0.000	0.000
66	A	60	ALA	0	0.037	0.008	38.667	0.002	0.002	0.000	0.000	0.000
67	A	61	GLU	-1	-0.896	-0.924	39.506	0.176	0.176	0.000	0.000	0.000
68	A	62	LYS	1	0.789	0.882	41.641	-0.149	-0.149	0.000	0.000	0.000
69	A	63	ASN	0	-0.018	-0.007	40.116	0.000	0.000	0.000	0.000	0.000
70	A	64	THR	0	0.043	0.009	38.610	0.012	0.012	0.000	0.000	0.000
71	A	65	VAL	0	0.005	0.016	34.719	0.015	0.015	0.000	0.000	0.000
72	A	66	SER	0	-0.002	-0.034	34.725	0.014	0.014	0.000	0.000	0.000
73	A	67	ILE	0	0.001	0.021	35.362	0.015	0.015	0.000	0.000	0.000
74	A	68	SER	0	0.029	-0.012	33.201	0.014	0.014	0.000	0.000	0.000
75	A	69	ILE	0	-0.054	-0.023	30.111	0.022	0.022	0.000	0.000	0.000
76	A	70	LEU	0	-0.010	0.002	30.626	0.023	0.023	0.000	0.000	0.000
77	A	71	ARG	1	0.833	0.899	31.906	-0.251	-0.251	0.000	0.000	0.000
78	A	72	TYR	0	-0.014	-0.006	22.628	0.025	0.025	0.000	0.000	0.000
79	A	73	LEU	0	-0.027	-0.021	26.634	0.031	0.031	0.000	0.000	0.000
80	A	74	GLU	-1	-0.888	-0.949	28.084	0.296	0.296	0.000	0.000	0.000
81	A	75	THR	0	-0.053	-0.035	27.603	0.006	0.006	0.000	0.000	0.000
82	A	76	LEU	0	-0.038	-0.020	22.599	0.032	0.032	0.000	0.000	0.000
83	A	77	GLY	0	-0.018	0.003	24.660	0.035	0.035	0.000	0.000	0.000
84	A	78	ILE	0	-0.058	-0.030	23.075	0.013	0.013	0.000	0.000	0.000
85	A	79	GLU	-1	-0.796	-0.890	26.141	0.279	0.279	0.000	0.000	0.000
86	A	80	GLN	0	-0.076	-0.043	25.538	0.015	0.015	0.000	0.000	0.000
87	A	81	GLY	0	-0.011	0.012	28.134	-0.015	-0.015	0.000	0.000	0.000
88	A	82	ILE	0	0.001	-0.011	27.299	0.017	0.017	0.000	0.000	0.000
89	A	83	GLU	-1	-0.836	-0.868	31.268	0.165	0.165	0.000	0.000	0.000
90	A	84	ILE	0	0.013	0.001	32.478	0.013	0.013	0.000	0.000	0.000
91	A	85	GLU	-1	-0.808	-0.886	34.872	0.147	0.147	0.000	0.000	0.000
92	A	86	LEU	0	-0.012	0.004	36.163	0.004	0.004	0.000	0.000	0.000
93	A	87	THR	0	-0.031	-0.022	37.681	-0.012	-0.012	0.000	0.000	0.000
94	A	88	LYS	1	0.833	0.910	39.163	-0.130	-0.130	0.000	0.000	0.000
95	A	89	LYS	1	0.826	0.893	37.677	-0.116	-0.116	0.000	0.000	0.000
96	A	90	MET	0	-0.015	0.025	41.170	-0.003	-0.003	0.000	0.000	0.000
97	A	91	PRO	0	0.069	0.045	44.009	0.004	0.004	0.000	0.000	0.000
98	A	92	LEU	0	0.030	0.030	46.147	0.005	0.005	0.000	0.000	0.000
99	A	93	GLY	0	0.000	-0.008	47.663	-0.004	-0.004	0.000	0.000	0.000
100	A	94	SER	0	0.013	0.003	46.698	-0.001	-0.001	0.000	0.000	0.000
101	A	95	GLY	0	0.041	0.036	48.199	-0.004	-0.004	0.000	0.000	0.000
102	A	96	LEU	0	-0.020	-0.003	44.114	0.001	0.001	0.000	0.000	0.000
103	A	97	GLY	0	0.082	0.041	41.667	0.005	0.005	0.000	0.000	0.000
104	A	98	SER	0	-0.068	-0.061	40.908	0.010	0.010	0.000	0.000	0.000
105	A	99	SER	0	-0.047	-0.036	41.102	-0.001	-0.001	0.000	0.000	0.000
106	A	100	ALA	0	0.070	0.025	38.029	0.007	0.007	0.000	0.000	0.000
107	A	101	ALA	0	0.020	0.014	36.441	0.014	0.014	0.000	0.000	0.000
108	A	102	SER	0	-0.014	-0.042	35.549	0.009	0.009	0.000	0.000	0.000
109	A	103	THR	0	-0.047	-0.024	34.901	0.011	0.011	0.000	0.000	0.000
110	A	104	VAL	0	-0.006	0.002	31.228	0.021	0.021	0.000	0.000	0.000
111	A	105	ALA	0	-0.020	-0.009	30.886	0.022	0.022	0.000	0.000	0.000
112	A	106	GLY	0	0.016	0.003	30.378	0.015	0.015	0.000	0.000	0.000
113	A	107	VAL	0	0.030	0.005	28.351	0.024	0.024	0.000	0.000	0.000
114	A	108	TYR	0	0.003	-0.003	23.958	0.043	0.043	0.000	0.000	0.000
115	A	109	ALA	0	-0.021	-0.008	25.274	0.036	0.036	0.000	0.000	0.000
116	A	110	ILE	0	0.021	0.002	25.250	0.027	0.027	0.000	0.000	0.000
117	A	111	ASN	0	0.023	0.019	21.832	0.073	0.073	0.000	0.000	0.000
118	A	112	GLN	0	-0.013	-0.008	20.148	0.021	0.021	0.000	0.000	0.000
119	A	113	LEU	0	-0.061	-0.020	20.346	0.049	0.049	0.000	0.000	0.000
120	A	114	LEU	0	0.012	0.013	20.803	0.020	0.020	0.000	0.000	0.000
121	A	115	GLY	0	-0.043	-0.022	16.983	0.080	0.080	0.000	0.000	0.000
122	A	116	ASN	0	-0.054	-0.044	16.560	0.101	0.101	0.000	0.000	0.000
123	A	117	LYS	1	0.915	0.966	17.949	-0.780	-0.780	0.000	0.000	0.000
124	A	118	MET	0	0.015	0.030	19.056	0.000	0.000	0.000	0.000	0.000
125	A	119	GLU	-1	-0.830	-0.898	20.211	0.566	0.566	0.000	0.000	0.000
126	A	120	VAL	0	0.019	-0.011	21.746	-0.033	-0.033	0.000	0.000	0.000
127	A	121	LYS	1	0.814	0.893	23.719	-0.521	-0.521	0.000	0.000	0.000
128	A	122	ASP	-1	-0.809	-0.889	24.230	0.444	0.444	0.000	0.000	0.000
129	A	123	LEU	0	-0.011	-0.003	24.845	-0.004	-0.004	0.000	0.000	0.000
130	A	124	LEU	0	0.002	0.007	28.228	-0.020	-0.020	0.000	0.000	0.000
131	A	125	PRO	0	0.014	0.001	30.171	-0.020	-0.020	0.000	0.000	0.000
132	A	126	PHE	0	0.073	0.030	27.065	-0.012	-0.012	0.000	0.000	0.000
133	A	127	ALA	0	0.028	0.020	32.638	-0.016	-0.016	0.000	0.000	0.000
134	A	128	MET	0	-0.036	-0.013	34.363	-0.019	-0.019	0.000	0.000	0.000
135	A	129	GLU	-1	-0.823	-0.899	34.382	0.254	0.254	0.000	0.000	0.000
136	A	130	GLY	0	0.011	0.007	36.412	-0.010	-0.010	0.000	0.000	0.000
137	A	131	GLU	-1	-0.777	-0.874	37.818	0.161	0.161	0.000	0.000	0.000
138	A	132	PHE	0	-0.044	-0.015	40.375	-0.012	-0.012	0.000	0.000	0.000
139	A	133	LEU	0	-0.014	-0.018	38.630	-0.009	-0.009	0.000	0.000	0.000
140	A	134	ALA	0	-0.033	0.003	41.747	-0.006	-0.006	0.000	0.000	0.000
141	A	135	CYS	0	-0.066	-0.042	43.558	-0.010	-0.010	0.000	0.000	0.000
142	A	136	GLY	0	-0.012	0.012	45.521	-0.007	-0.007	0.000	0.000	0.000
143	A	137	SER	0	-0.067	-0.049	45.081	-0.007	-0.007	0.000	0.000	0.000
144	A	138	ALA	0	0.006	0.000	40.290	0.004	0.004	0.000	0.000	0.000
145	A	139	HIS	0	-0.016	-0.005	41.878	0.003	0.003	0.000	0.000	0.000
146	A	140	ALA	0	0.053	0.023	38.210	0.005	0.005	0.000	0.000	0.000
147	A	141	ASP	-1	-0.797	-0.910	38.224	0.144	0.144	0.000	0.000	0.000
148	A	142	ASN	0	-0.049	-0.036	40.120	-0.008	-0.008	0.000	0.000	0.000
149	A	143	VAL	0	0.013	-0.014	34.639	0.005	0.005	0.000	0.000	0.000
150	A	144	ALA	0	0.023	0.018	33.914	0.012	0.012	0.000	0.000	0.000
151	A	145	PRO	0	-0.009	0.001	33.422	0.011	0.011	0.000	0.000	0.000
152	A	146	CYS	0	-0.085	-0.020	34.364	0.003	0.003	0.000	0.000	0.000
153	A	147	LEU	0	0.002	-0.003	28.534	0.004	0.004	0.000	0.000	0.000
154	A	148	TYR	0	-0.069	-0.056	28.742	0.011	0.011	0.000	0.000	0.000
155	A	149	GLY	0	0.059	0.048	30.084	0.000	0.000	0.000	0.000	0.000
156	A	150	GLY	0	-0.060	-0.041	32.490	0.006	0.006	0.000	0.000	0.000
157	A	151	PHE	0	0.028	-0.008	34.799	-0.005	-0.005	0.000	0.000	0.000
158	A	152	VAL	0	-0.023	-0.014	35.138	0.009	0.009	0.000	0.000	0.000
159	A	153	LEU	0	0.005	0.013	37.848	-0.011	-0.011	0.000	0.000	0.000
160	A	154	VAL	0	-0.011	-0.011	38.528	0.013	0.013	0.000	0.000	0.000
161	A	155	ARG	1	0.857	0.925	39.550	-0.170	-0.170	0.000	0.000	0.000
162	A	156	SER	0	-0.042	-0.037	40.396	-0.012	-0.012	0.000	0.000	0.000
163	A	157	TYR	0	-0.003	-0.016	40.080	0.012	0.012	0.000	0.000	0.000
164	A	158	ASP	-1	-0.928	-0.942	40.406	0.192	0.192	0.000	0.000	0.000
165	A	159	PRO	0	0.003	-0.011	37.772	-0.008	-0.008	0.000	0.000	0.000
166	A	160	LEU	0	-0.021	-0.007	34.706	-0.008	-0.008	0.000	0.000	0.000
167	A	161	ASP	-1	-0.901	-0.934	35.983	0.203	0.203	0.000	0.000	0.000
168	A	162	VAL	0	-0.005	-0.021	34.317	-0.013	-0.013	0.000	0.000	0.000
169	A	163	VAL	0	0.007	0.009	34.216	0.013	0.013	0.000	0.000	0.000
170	A	164	LYS	1	0.863	0.931	29.932	-0.218	-0.218	0.000	0.000	0.000
171	A	165	LEU	0	-0.023	-0.012	34.365	-0.002	-0.002	0.000	0.000	0.000
172	A	166	PRO	0	-0.012	-0.006	34.937	0.000	0.000	0.000	0.000	0.000
173	A	167	VAL	0	0.018	0.000	36.391	-0.003	-0.003	0.000	0.000	0.000
174	A	168	PRO	0	0.034	0.025	38.292	-0.001	-0.001	0.000	0.000	0.000
175	A	169	ALA	0	-0.011	-0.010	37.101	0.002	0.002	0.000	0.000	0.000
176	A	170	ASN	0	-0.057	-0.031	38.723	0.002	0.002	0.000	0.000	0.000
177	A	171	LEU	0	-0.012	-0.006	41.702	-0.004	-0.004	0.000	0.000	0.000
178	A	172	TYR	0	-0.024	-0.024	42.165	0.005	0.005	0.000	0.000	0.000
179	A	173	ALA	0	-0.007	-0.006	43.536	-0.001	-0.001	0.000	0.000	0.000
180	A	174	THR	0	-0.043	-0.028	45.271	-0.001	-0.001	0.000	0.000	0.000
181	A	175	ILE	0	-0.002	-0.011	44.841	0.002	0.002	0.000	0.000	0.000
182	A	176	ILE	0	-0.020	-0.005	48.238	-0.004	-0.004	0.000	0.000	0.000
183	A	177	HIS	0	0.065	0.031	49.426	0.005	0.005	0.000	0.000	0.000
184	A	178	PRO	0	0.023	0.020	51.495	-0.003	-0.003	0.000	0.000	0.000
185	A	179	HIS	0	-0.079	-0.061	52.669	0.001	0.001	0.000	0.000	0.000
186	A	180	VAL	0	-0.018	-0.017	55.717	-0.002	-0.002	0.000	0.000	0.000
187	A	181	GLU	-1	-0.814	-0.861	54.140	0.087	0.087	0.000	0.000	0.000
188	A	182	VAL	0	0.015	0.003	54.639	-0.002	-0.002	0.000	0.000	0.000
189	A	183	GLN	0	-0.017	-0.014	54.145	0.007	0.007	0.000	0.000	0.000
190	A	184	THR	0	0.065	0.016	49.031	-0.001	-0.001	0.000	0.000	0.000
191	A	185	LYS	1	0.806	0.898	52.448	-0.079	-0.079	0.000	0.000	0.000
192	A	186	ASP	-1	-0.765	-0.879	54.985	0.080	0.080	0.000	0.000	0.000
193	A	187	ALA	0	0.044	0.034	53.750	-0.001	-0.001	0.000	0.000	0.000
194	A	188	ARG	1	0.922	0.958	49.869	-0.110	-0.110	0.000	0.000	0.000
195	A	189	ASN	0	-0.050	-0.034	54.861	-0.002	-0.002	0.000	0.000	0.000
196	A	190	ILE	0	0.006	0.016	58.008	-0.001	-0.001	0.000	0.000	0.000
197	A	191	LEU	0	-0.014	0.014	53.524	-0.002	-0.002	0.000	0.000	0.000
198	A	192	PRO	0	-0.012	0.001	58.003	-0.001	-0.001	0.000	0.000	0.000
199	A	193	LYS	1	0.969	0.967	58.731	-0.078	-0.078	0.000	0.000	0.000
200	A	194	GLN	0	-0.019	-0.001	59.335	0.003	0.003	0.000	0.000	0.000
201	A	195	ILE	0	0.031	0.016	57.016	-0.002	-0.002	0.000	0.000	0.000
202	A	196	ALA	0	0.018	0.013	61.340	0.000	0.000	0.000	0.000	0.000
203	A	197	LEU	0	0.041	0.013	59.240	0.001	0.001	0.000	0.000	0.000
204	A	198	SER	0	0.016	0.007	60.337	0.002	0.002	0.000	0.000	0.000
205	A	199	GLN	0	0.029	0.013	60.243	-0.002	-0.002	0.000	0.000	0.000
206	A	200	ALA	0	0.009	0.009	56.654	0.002	0.002	0.000	0.000	0.000
207	A	201	VAL	0	0.005	-0.003	55.922	0.002	0.002	0.000	0.000	0.000
208	A	202	ALA	0	-0.009	0.001	56.463	0.000	0.000	0.000	0.000	0.000
209	A	203	GLN	0	0.014	-0.002	53.335	-0.003	-0.003	0.000	0.000	0.000
210	A	204	TRP	0	0.031	-0.003	51.576	0.002	0.002	0.000	0.000	0.000
211	A	205	GLY	0	-0.018	0.002	51.527	0.002	0.002	0.000	0.000	0.000
212	A	206	ASN	0	-0.021	-0.013	52.430	-0.001	-0.001	0.000	0.000	0.000
213	A	207	VAL	0	0.027	0.013	47.282	0.001	0.001	0.000	0.000	0.000
214	A	208	GLY	0	-0.011	-0.001	47.779	0.003	0.003	0.000	0.000	0.000
215	A	209	GLY	0	0.001	-0.003	48.024	0.000	0.000	0.000	0.000	0.000
216	A	210	LEU	0	0.022	-0.001	46.361	-0.002	-0.002	0.000	0.000	0.000
217	A	211	VAL	0	0.003	0.001	42.415	0.001	0.001	0.000	0.000	0.000
218	A	212	ALA	0	0.006	0.002	43.789	0.001	0.001	0.000	0.000	0.000
219	A	213	GLY	0	0.012	-0.008	45.279	-0.003	-0.003	0.000	0.000	0.000
220	A	214	LEU	0	-0.043	-0.027	41.929	-0.004	-0.004	0.000	0.000	0.000
221	A	215	LEU	0	-0.017	-0.006	38.827	-0.001	-0.001	0.000	0.000	0.000
222	A	216	MET	0	-0.039	-0.015	40.996	-0.003	-0.003	0.000	0.000	0.000
223	A	217	ASN	0	-0.042	-0.021	39.999	-0.005	-0.005	0.000	0.000	0.000
224	A	218	ASP	-1	-0.803	-0.899	43.795	0.044	0.044	0.000	0.000	0.000
225	A	219	THR	0	0.029	-0.006	47.341	0.003	0.003	0.000	0.000	0.000
226	A	220	SER	0	-0.012	-0.003	49.036	0.001	0.001	0.000	0.000	0.000
227	A	221	LEU	0	-0.039	0.002	49.158	0.000	0.000	0.000	0.000	0.000
228	A	222	ILE	0	0.029	0.035	45.424	0.002	0.002	0.000	0.000	0.000
229	A	223	GLY	0	0.040	0.024	49.666	0.002	0.002	0.000	0.000	0.000
230	A	224	ARG	1	0.817	0.884	52.873	-0.049	-0.049	0.000	0.000	0.000
231	A	225	SER	0	0.003	-0.001	50.739	0.000	0.000	0.000	0.000	0.000
232	A	226	MET	0	-0.077	-0.006	49.655	0.003	0.003	0.000	0.000	0.000
233	A	227	GLN	0	-0.054	-0.025	52.568	-0.003	-0.003	0.000	0.000	0.000
234	A	228	ASP	-1	-0.738	-0.835	54.190	0.081	0.081	0.000	0.000	0.000
235	A	229	HIS	0	-0.017	-0.011	56.034	-0.003	-0.003	0.000	0.000	0.000
236	A	230	ILE	0	-0.067	-0.045	56.039	-0.001	-0.001	0.000	0.000	0.000
237	A	231	VAL	0	-0.024	-0.016	53.246	-0.001	-0.001	0.000	0.000	0.000
238	A	232	GLU	-1	-0.751	-0.848	55.627	0.065	0.065	0.000	0.000	0.000
239	A	233	PRO	0	-0.009	-0.011	57.058	-0.001	-0.001	0.000	0.000	0.000
240	A	234	ALA	0	-0.016	0.009	58.599	-0.002	-0.002	0.000	0.000	0.000
241	A	235	ARG	1	0.862	0.920	51.052	-0.093	-0.093	0.000	0.000	0.000
242	A	236	SER	0	0.021	0.019	58.383	0.000	0.000	0.000	0.000	0.000
243	A	237	VAL	0	0.013	0.002	59.975	-0.001	-0.001	0.000	0.000	0.000
244	A	238	LEU	0	-0.053	-0.019	58.314	-0.001	-0.001	0.000	0.000	0.000
245	A	239	ILE	0	-0.030	-0.014	55.375	0.001	0.001	0.000	0.000	0.000
246	A	240	PRO	0	-0.006	-0.011	59.379	-0.002	-0.002	0.000	0.000	0.000
247	A	241	GLY	0	0.079	0.042	60.910	0.000	0.000	0.000	0.000	0.000
248	A	242	PHE	0	-0.026	-0.008	55.374	0.000	0.000	0.000	0.000	0.000
249	A	243	ASP	-1	-0.867	-0.941	59.787	0.054	0.054	0.000	0.000	0.000
250	A	244	ASP	-1	-0.909	-0.955	62.160	0.043	0.043	0.000	0.000	0.000
251	A	245	VAL	0	-0.032	-0.010	56.782	-0.002	-0.002	0.000	0.000	0.000
252	A	246	LYS	1	0.832	0.877	56.368	-0.062	-0.062	0.000	0.000	0.000
253	A	247	LYS	1	0.798	0.876	58.565	-0.037	-0.037	0.000	0.000	0.000
254	A	248	ALA	0	0.006	0.000	59.870	-0.002	-0.002	0.000	0.000	0.000
255	A	249	ALA	0	0.011	-0.006	55.027	-0.002	-0.002	0.000	0.000	0.000
256	A	250	LEU	0	-0.012	-0.009	56.530	-0.001	-0.001	0.000	0.000	0.000
257	A	251	ASP	-1	-0.809	-0.878	58.312	0.033	0.033	0.000	0.000	0.000
258	A	252	ALA	0	-0.070	-0.020	56.761	-0.002	-0.002	0.000	0.000	0.000
259	A	253	GLY	0	-0.009	0.000	56.022	-0.002	-0.002	0.000	0.000	0.000
260	A	254	ALA	0	-0.041	-0.021	52.915	0.001	0.001	0.000	0.000	0.000
261	A	255	LEU	0	-0.051	-0.031	48.781	-0.001	-0.001	0.000	0.000	0.000
262	A	256	GLY	0	0.062	0.017	52.500	0.000	0.000	0.000	0.000	0.000
263	A	257	CYS	0	-0.069	-0.036	52.231	0.000	0.000	0.000	0.000	0.000
264	A	258	SER	0	-0.019	-0.027	51.746	0.000	0.000	0.000	0.000	0.000
265	A	259	ILE	0	0.022	0.022	51.614	0.000	0.000	0.000	0.000	0.000
266	A	260	SER	0	-0.023	-0.015	46.739	0.003	0.003	0.000	0.000	0.000
267	A	261	GLY	0	0.038	0.018	47.332	0.000	0.000	0.000	0.000	0.000
268	A	262	SER	0	-0.080	-0.064	47.927	-0.001	-0.001	0.000	0.000	0.000
269	A	263	GLY	0	0.028	0.035	50.590	-0.004	-0.004	0.000	0.000	0.000
270	A	264	PRO	0	-0.029	-0.021	51.394	0.004	0.004	0.000	0.000	0.000
271	A	265	SER	0	-0.003	-0.011	49.302	-0.004	-0.004	0.000	0.000	0.000
272	A	266	ILE	0	-0.039	-0.006	51.319	0.002	0.002	0.000	0.000	0.000
273	A	267	PHE	0	-0.003	-0.007	47.682	0.001	0.001	0.000	0.000	0.000
274	A	268	ALA	0	0.056	0.027	49.392	-0.003	-0.003	0.000	0.000	0.000
275	A	269	LEU	0	-0.004	0.010	45.454	0.002	0.002	0.000	0.000	0.000
276	A	270	SER	0	0.003	-0.005	47.496	-0.006	-0.006	0.000	0.000	0.000
277	A	271	THR	0	0.050	0.025	46.436	0.003	0.003	0.000	0.000	0.000
278	A	272	SER	0	0.039	0.017	46.171	-0.004	-0.004	0.000	0.000	0.000
279	A	273	GLN	0	0.057	0.030	43.522	0.004	0.004	0.000	0.000	0.000
280	A	274	GLU	-1	-0.944	-0.960	46.919	0.021	0.021	0.000	0.000	0.000
281	A	275	ALA	0	0.001	-0.002	50.376	0.001	0.001	0.000	0.000	0.000
282	A	276	ALA	0	0.056	0.028	47.667	0.001	0.001	0.000	0.000	0.000
283	A	277	GLN	0	0.028	0.021	47.981	0.003	0.003	0.000	0.000	0.000
284	A	278	LYS	1	0.868	0.926	51.115	-0.029	-0.029	0.000	0.000	0.000
285	A	279	ILE	0	-0.007	0.004	51.707	0.000	0.000	0.000	0.000	0.000
286	A	280	GLY	0	0.043	0.015	52.151	0.001	0.001	0.000	0.000	0.000
287	A	281	GLN	0	-0.006	-0.013	52.970	0.003	0.003	0.000	0.000	0.000
288	A	282	ALA	0	-0.047	-0.009	56.052	-0.001	-0.001	0.000	0.000	0.000
289	A	283	MET	0	-0.024	-0.011	51.654	0.001	0.001	0.000	0.000	0.000
290	A	284	LYS	1	0.827	0.907	54.993	-0.046	-0.046	0.000	0.000	0.000
291	A	285	LYS	1	0.909	0.958	57.254	-0.031	-0.031	0.000	0.000	0.000
292	A	286	GLY	0	0.011	0.010	60.118	-0.001	-0.001	0.000	0.000	0.000
293	A	287	PHE	0	0.042	0.011	55.674	0.000	0.000	0.000	0.000	0.000
294	A	288	ASP	-1	-0.785	-0.893	58.918	0.044	0.044	0.000	0.000	0.000
295	A	289	ALA	0	-0.063	-0.028	61.752	-0.001	-0.001	0.000	0.000	0.000
296	A	290	ILE	0	-0.043	-0.014	62.329	-0.001	-0.001	0.000	0.000	0.000
297	A	291	ASN	0	-0.076	-0.036	64.212	0.000	0.000	0.000	0.000	0.000
298	A	292	ILE	0	-0.028	-0.002	58.659	0.002	0.002	0.000	0.000	0.000
299	A	293	GLY	0	0.042	0.027	58.062	-0.001	-0.001	0.000	0.000	0.000
300	A	294	SER	0	0.013	-0.010	54.800	0.002	0.002	0.000	0.000	0.000
301	A	295	ASP	-1	-0.815	-0.869	49.522	0.065	0.065	0.000	0.000	0.000
302	A	296	VAL	0	-0.015	-0.024	49.897	0.002	0.002	0.000	0.000	0.000
303	A	297	TYR	0	-0.059	-0.039	44.775	0.001	0.001	0.000	0.000	0.000
304	A	298	VAL	0	-0.015	-0.017	44.829	-0.001	-0.001	0.000	0.000	0.000
305	A	299	SER	0	-0.018	-0.005	39.799	0.001	0.001	0.000	0.000	0.000
306	A	300	THR	0	0.051	0.039	37.897	-0.003	-0.003	0.000	0.000	0.000
307	A	301	VAL	0	-0.018	0.008	36.876	0.005	0.005	0.000	0.000	0.000
308	A	302	ASN	0	-0.006	0.008	33.371	0.006	0.006	0.000	0.000	0.000
309	A	303	GLN	0	0.017	-0.017	31.493	0.022	0.022	0.000	0.000	0.000
310	A	304	GLN	0	-0.069	-0.016	26.131	0.007	0.007	0.000	0.000	0.000
311	A	305	GLY	0	0.057	0.026	29.314	0.021	0.021	0.000	0.000	0.000
312	A	306	PRO	0	-0.037	-0.007	27.874	-0.016	-0.016	0.000	0.000	0.000
313	A	307	LYS	1	0.908	0.962	28.246	-0.130	-0.130	0.000	0.000	0.000
314	A	308	VAL	0	0.022	0.015	23.839	-0.009	-0.009	0.000	0.000	0.000
315	A	309	ILE	0	-0.054	-0.018	27.174	-0.017	-0.017	0.000	0.000	0.000

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