FMO DATABASE

FMODB ID: 6YZVZ

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4272754.387936
FMO2-HF: Nuclear repulsion	4156012.179537
FMO2-HF: Total energy	-116742.2084
FMO2-MP2: Total energy	-117081.394796

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.
1.019	2.838	-0.019	-0.767	-1.033	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 : -0.031 / 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].
3	A	-3	TYR	0	-0.002	0.000	3.829	0.205	2.024	-0.019	-0.767	-1.033
4	A	-2	PHE	0	0.015	0.008	6.575	-0.559	-0.559	0.000	0.000	0.000
5	A	-1	GLN	0	-0.005	-0.008	10.139	0.254	0.254	0.000	0.000	0.000
6	A	0	SER	0	0.004	0.009	13.126	-0.133	-0.133	0.000	0.000	0.000
7	A	1	MET	0	0.007	-0.005	16.065	-0.017	-0.017	0.000	0.000	0.000
8	A	2	LYS	1	0.911	0.964	19.099	-0.483	-0.483	0.000	0.000	0.000
9	A	3	ASP	-1	-0.848	-0.912	21.803	0.355	0.355	0.000	0.000	0.000
10	A	4	SER	0	-0.026	-0.023	24.404	-0.025	-0.025	0.000	0.000	0.000
11	A	5	ILE	0	-0.054	-0.029	23.434	0.022	0.022	0.000	0.000	0.000
12	A	6	LYS	1	0.967	0.992	26.870	-0.244	-0.244	0.000	0.000	0.000
13	A	7	VAL	0	-0.022	0.003	27.215	0.018	0.018	0.000	0.000	0.000
14	A	8	PHE	0	-0.016	-0.002	29.893	-0.021	-0.021	0.000	0.000	0.000
15	A	9	ALA	0	0.001	-0.008	31.639	0.020	0.020	0.000	0.000	0.000
16	A	10	PRO	0	-0.008	0.010	33.311	-0.015	-0.015	0.000	0.000	0.000
17	A	11	ALA	0	0.044	0.012	36.436	0.002	0.002	0.000	0.000	0.000
18	A	12	THR	0	-0.054	-0.028	37.857	0.004	0.004	0.000	0.000	0.000
19	A	13	VAL	0	-0.010	-0.001	40.482	-0.007	-0.007	0.000	0.000	0.000
20	A	14	ALA	0	0.061	0.025	43.082	0.003	0.003	0.000	0.000	0.000
21	A	15	ASN	0	0.009	0.015	44.435	-0.006	-0.006	0.000	0.000	0.000
22	A	16	VAL	0	-0.031	-0.018	43.789	-0.003	-0.003	0.000	0.000	0.000
23	A	17	SER	0	0.041	0.004	47.228	-0.004	-0.004	0.000	0.000	0.000
24	A	18	CYS	0	-0.060	-0.003	50.578	0.002	0.002	0.000	0.000	0.000
25	A	19	GLY	0	0.031	0.012	47.280	-0.001	-0.001	0.000	0.000	0.000
26	A	20	PHE	0	-0.039	-0.033	46.891	0.007	0.007	0.000	0.000	0.000
27	A	21	ASP	-1	-0.891	-0.942	45.907	0.139	0.139	0.000	0.000	0.000
28	A	22	VAL	0	-0.044	-0.021	43.439	0.007	0.007	0.000	0.000	0.000
29	A	23	LEU	0	-0.026	0.008	42.248	0.007	0.007	0.000	0.000	0.000
30	A	24	GLY	0	0.042	0.017	41.070	-0.005	-0.005	0.000	0.000	0.000
31	A	25	PHE	0	-0.073	-0.023	38.493	0.007	0.007	0.000	0.000	0.000
32	A	26	ALA	0	0.014	0.028	35.702	-0.006	-0.006	0.000	0.000	0.000
33	A	27	VAL	0	0.012	0.009	37.771	-0.005	-0.005	0.000	0.000	0.000
34	A	28	ASP	-1	-0.875	-0.955	36.608	0.203	0.203	0.000	0.000	0.000
35	A	29	ASN	0	-0.118	-0.030	37.548	0.009	0.009	0.000	0.000	0.000
36	A	30	PRO	0	0.032	0.010	40.378	-0.004	-0.004	0.000	0.000	0.000
37	A	31	GLY	0	0.074	0.003	37.876	0.007	0.007	0.000	0.000	0.000
38	A	32	ASP	-1	-0.774	-0.868	37.129	0.178	0.178	0.000	0.000	0.000
39	A	33	GLU	-1	-0.926	-0.985	34.521	0.224	0.224	0.000	0.000	0.000
40	A	34	VAL	0	0.010	0.008	32.039	-0.013	-0.013	0.000	0.000	0.000
41	A	35	LEU	0	-0.045	-0.010	31.094	0.019	0.019	0.000	0.000	0.000
42	A	36	LEU	0	-0.016	-0.001	27.912	-0.012	-0.012	0.000	0.000	0.000
43	A	37	ARG	1	0.909	0.944	28.629	-0.218	-0.218	0.000	0.000	0.000
44	A	38	LEU	0	0.023	0.022	23.356	-0.007	-0.007	0.000	0.000	0.000
45	A	39	SER	0	-0.048	-0.017	28.004	-0.026	-0.026	0.000	0.000	0.000
46	A	40	ASP	-1	-0.818	-0.916	28.608	0.276	0.276	0.000	0.000	0.000
47	A	41	LYS	1	0.880	0.952	30.889	-0.186	-0.186	0.000	0.000	0.000
48	A	42	LYS	1	0.949	0.961	29.264	-0.270	-0.270	0.000	0.000	0.000
49	A	43	GLY	0	0.037	0.016	33.510	-0.013	-0.013	0.000	0.000	0.000
50	A	44	VAL	0	0.031	0.028	32.181	0.007	0.007	0.000	0.000	0.000
51	A	45	ARG	1	0.811	0.892	34.426	-0.231	-0.231	0.000	0.000	0.000
52	A	46	ILE	0	0.019	0.006	36.458	0.009	0.009	0.000	0.000	0.000
53	A	47	THR	0	-0.029	0.001	36.923	-0.011	-0.011	0.000	0.000	0.000
54	A	48	SER	0	-0.071	-0.051	39.360	-0.012	-0.012	0.000	0.000	0.000
55	A	49	ILE	0	0.038	0.026	40.009	0.010	0.010	0.000	0.000	0.000
56	A	50	THR	0	0.006	0.018	41.761	-0.011	-0.011	0.000	0.000	0.000
57	A	51	GLY	0	0.007	-0.006	43.237	0.006	0.006	0.000	0.000	0.000
58	A	52	ASP	-1	-0.839	-0.933	45.308	0.144	0.144	0.000	0.000	0.000
59	A	53	ASP	-1	-0.909	-0.970	46.940	0.107	0.107	0.000	0.000	0.000
60	A	54	GLY	0	-0.054	-0.021	48.676	-0.003	-0.003	0.000	0.000	0.000
61	A	55	ARG	1	0.922	0.973	49.188	-0.121	-0.121	0.000	0.000	0.000
62	A	56	LEU	0	-0.028	-0.004	42.733	0.002	0.002	0.000	0.000	0.000
63	A	57	PRO	0	-0.005	-0.001	44.169	-0.003	-0.003	0.000	0.000	0.000
64	A	58	LYS	1	0.956	0.970	43.733	-0.140	-0.140	0.000	0.000	0.000
65	A	59	ASP	-1	-0.920	-0.947	42.982	0.160	0.160	0.000	0.000	0.000
66	A	60	ALA	0	0.040	0.002	38.611	0.002	0.002	0.000	0.000	0.000
67	A	61	GLU	-1	-0.921	-0.948	39.724	0.186	0.186	0.000	0.000	0.000
68	A	62	LYS	1	0.925	0.959	41.800	-0.139	-0.139	0.000	0.000	0.000
69	A	63	ASN	0	-0.043	-0.012	39.895	0.006	0.006	0.000	0.000	0.000
70	A	64	THR	0	0.064	0.022	38.600	0.008	0.008	0.000	0.000	0.000
71	A	65	VAL	0	0.005	0.016	34.321	0.013	0.013	0.000	0.000	0.000
72	A	66	SER	0	0.010	-0.026	34.667	0.014	0.014	0.000	0.000	0.000
73	A	67	ILE	0	0.004	0.026	35.322	0.012	0.012	0.000	0.000	0.000
74	A	68	SER	0	0.032	-0.017	33.182	0.009	0.009	0.000	0.000	0.000
75	A	69	ILE	0	-0.057	-0.025	29.718	0.018	0.018	0.000	0.000	0.000
76	A	70	LEU	0	-0.004	0.002	30.632	0.021	0.021	0.000	0.000	0.000
77	A	71	ARG	1	0.969	0.999	32.130	-0.242	-0.242	0.000	0.000	0.000
78	A	72	TYR	0	-0.022	-0.026	22.746	0.018	0.018	0.000	0.000	0.000
79	A	73	LEU	0	-0.031	-0.032	26.570	0.024	0.024	0.000	0.000	0.000
80	A	74	GLU	-1	-0.913	-0.959	28.121	0.264	0.264	0.000	0.000	0.000
81	A	75	THR	0	-0.035	-0.011	27.123	-0.001	-0.001	0.000	0.000	0.000
82	A	76	LEU	0	-0.071	-0.042	22.608	0.018	0.018	0.000	0.000	0.000
83	A	77	GLY	0	-0.014	0.007	24.697	0.023	0.023	0.000	0.000	0.000
84	A	78	ILE	0	-0.065	-0.037	22.871	0.021	0.021	0.000	0.000	0.000
85	A	79	GLU	-1	-0.929	-0.958	26.180	0.246	0.246	0.000	0.000	0.000
86	A	80	GLN	0	-0.072	-0.059	25.341	0.029	0.029	0.000	0.000	0.000
87	A	81	GLY	0	-0.038	0.008	28.064	-0.013	-0.013	0.000	0.000	0.000
88	A	82	ILE	0	0.024	0.007	27.337	0.021	0.021	0.000	0.000	0.000
89	A	83	GLU	-1	-0.912	-0.943	31.177	0.195	0.195	0.000	0.000	0.000
90	A	84	ILE	0	0.022	0.002	32.609	0.016	0.016	0.000	0.000	0.000
91	A	85	GLU	-1	-0.850	-0.933	34.694	0.193	0.193	0.000	0.000	0.000
92	A	86	LEU	0	-0.015	-0.010	35.752	0.013	0.013	0.000	0.000	0.000
93	A	87	THR	0	-0.047	-0.034	37.742	-0.015	-0.015	0.000	0.000	0.000
94	A	88	LYS	1	0.808	0.899	39.154	-0.169	-0.169	0.000	0.000	0.000
95	A	89	LYS	1	0.910	0.955	38.646	-0.185	-0.185	0.000	0.000	0.000
96	A	90	MET	0	-0.037	0.006	41.332	-0.001	-0.001	0.000	0.000	0.000
97	A	91	PRO	0	0.052	0.037	44.001	0.002	0.002	0.000	0.000	0.000
98	A	92	LEU	0	0.013	-0.015	45.591	0.005	0.005	0.000	0.000	0.000
99	A	93	GLY	0	-0.025	-0.012	47.377	-0.005	-0.005	0.000	0.000	0.000
100	A	94	SER	0	0.053	0.035	46.457	-0.003	-0.003	0.000	0.000	0.000
101	A	95	GLY	0	0.035	0.030	47.995	-0.003	-0.003	0.000	0.000	0.000
102	A	96	LEU	0	-0.013	-0.005	43.810	0.002	0.002	0.000	0.000	0.000
103	A	97	GLY	0	0.065	0.041	41.617	0.008	0.008	0.000	0.000	0.000
104	A	98	SER	0	0.008	-0.004	40.578	0.009	0.009	0.000	0.000	0.000
105	A	99	SER	0	0.027	-0.002	40.605	0.005	0.005	0.000	0.000	0.000
106	A	100	ALA	0	0.065	0.043	38.064	0.009	0.009	0.000	0.000	0.000
107	A	101	ALA	0	0.028	0.017	36.300	0.017	0.017	0.000	0.000	0.000
108	A	102	SER	0	-0.013	-0.018	35.303	0.012	0.012	0.000	0.000	0.000
109	A	103	THR	0	-0.002	0.007	34.775	0.012	0.012	0.000	0.000	0.000
110	A	104	VAL	0	0.000	0.002	31.211	0.020	0.020	0.000	0.000	0.000
111	A	105	ALA	0	-0.017	-0.011	30.762	0.027	0.027	0.000	0.000	0.000
112	A	106	GLY	0	0.008	-0.003	30.211	0.021	0.021	0.000	0.000	0.000
113	A	107	VAL	0	0.029	0.013	28.128	0.023	0.023	0.000	0.000	0.000
114	A	108	TYR	0	0.002	-0.003	24.469	0.046	0.046	0.000	0.000	0.000
115	A	109	ALA	0	-0.032	-0.018	25.284	0.042	0.042	0.000	0.000	0.000
116	A	110	ILE	0	0.020	0.002	25.155	0.032	0.032	0.000	0.000	0.000
117	A	111	ASN	0	0.026	0.030	21.661	0.055	0.055	0.000	0.000	0.000
118	A	112	GLN	0	-0.037	-0.018	20.111	0.061	0.061	0.000	0.000	0.000
119	A	113	LEU	0	-0.031	-0.016	20.232	0.056	0.056	0.000	0.000	0.000
120	A	114	LEU	0	-0.033	-0.008	20.817	0.016	0.016	0.000	0.000	0.000
121	A	115	GLY	0	-0.027	-0.020	16.967	0.048	0.048	0.000	0.000	0.000
122	A	116	ASN	0	-0.068	-0.042	16.405	0.134	0.134	0.000	0.000	0.000
123	A	117	LYS	1	0.971	0.997	17.462	-0.762	-0.762	0.000	0.000	0.000
124	A	118	MET	0	0.008	0.030	18.835	-0.023	-0.023	0.000	0.000	0.000
125	A	119	GLU	-1	-0.906	-0.944	19.760	0.669	0.669	0.000	0.000	0.000
126	A	120	VAL	0	0.028	-0.001	21.585	-0.047	-0.047	0.000	0.000	0.000
127	A	121	LYS	1	0.974	0.987	24.274	-0.439	-0.439	0.000	0.000	0.000
128	A	122	ASP	-1	-0.857	-0.933	24.231	0.431	0.431	0.000	0.000	0.000
129	A	123	LEU	0	-0.040	-0.016	24.561	-0.016	-0.016	0.000	0.000	0.000
130	A	124	LEU	0	-0.009	0.000	27.952	-0.023	-0.023	0.000	0.000	0.000
131	A	125	PRO	0	0.040	0.013	30.024	-0.021	-0.021	0.000	0.000	0.000
132	A	126	PHE	0	0.057	0.027	27.416	-0.013	-0.013	0.000	0.000	0.000
133	A	127	ALA	0	-0.001	0.005	32.344	-0.015	-0.015	0.000	0.000	0.000
134	A	128	MET	0	-0.041	-0.018	33.974	-0.018	-0.018	0.000	0.000	0.000
135	A	129	GLU	-1	-0.915	-0.976	34.850	0.249	0.249	0.000	0.000	0.000
136	A	130	GLY	0	-0.007	0.003	36.160	-0.012	-0.012	0.000	0.000	0.000
137	A	131	GLU	-1	-0.876	-0.960	37.491	0.183	0.183	0.000	0.000	0.000
138	A	132	PHE	0	-0.076	-0.021	40.072	-0.013	-0.013	0.000	0.000	0.000
139	A	133	LEU	0	-0.013	-0.018	38.823	-0.010	-0.010	0.000	0.000	0.000
140	A	134	ALA	0	-0.022	0.011	41.592	-0.007	-0.007	0.000	0.000	0.000
141	A	135	CYS	0	-0.060	-0.038	43.087	-0.010	-0.010	0.000	0.000	0.000
142	A	136	GLY	0	0.001	0.005	45.129	-0.007	-0.007	0.000	0.000	0.000
143	A	137	SER	0	-0.081	-0.053	44.727	-0.007	-0.007	0.000	0.000	0.000
144	A	138	ALA	0	0.005	0.017	40.046	0.004	0.004	0.000	0.000	0.000
145	A	139	HIS	0	0.041	0.028	41.506	-0.001	-0.001	0.000	0.000	0.000
146	A	140	ALA	0	0.051	0.023	38.104	0.008	0.008	0.000	0.000	0.000
147	A	141	ASP	-1	-0.840	-0.932	38.220	0.178	0.178	0.000	0.000	0.000
148	A	142	ASN	0	-0.024	-0.025	39.932	-0.005	-0.005	0.000	0.000	0.000
149	A	143	VAL	0	0.022	-0.012	34.522	0.010	0.010	0.000	0.000	0.000
150	A	144	ALA	0	0.023	0.014	33.853	0.016	0.016	0.000	0.000	0.000
151	A	145	PRO	0	-0.007	0.012	33.310	0.019	0.019	0.000	0.000	0.000
152	A	146	CYS	0	-0.077	-0.005	34.193	0.013	0.013	0.000	0.000	0.000
153	A	147	LEU	0	0.002	-0.017	27.964	0.013	0.013	0.000	0.000	0.000
154	A	148	TYR	0	-0.094	-0.064	28.301	0.018	0.018	0.000	0.000	0.000
155	A	149	GLY	0	0.059	0.044	30.008	0.011	0.011	0.000	0.000	0.000
156	A	150	GLY	0	-0.056	-0.041	32.267	0.001	0.001	0.000	0.000	0.000
157	A	151	PHE	0	0.033	-0.006	34.511	-0.008	-0.008	0.000	0.000	0.000
158	A	152	VAL	0	-0.012	-0.006	34.961	0.008	0.008	0.000	0.000	0.000
159	A	153	LEU	0	0.001	0.004	37.637	-0.012	-0.012	0.000	0.000	0.000
160	A	154	VAL	0	-0.024	-0.028	38.409	0.013	0.013	0.000	0.000	0.000
161	A	155	ARG	1	0.849	0.909	39.599	-0.180	-0.180	0.000	0.000	0.000
162	A	156	SER	0	-0.034	-0.032	40.470	-0.014	-0.014	0.000	0.000	0.000
163	A	157	TYR	0	0.033	0.019	40.094	0.014	0.014	0.000	0.000	0.000
164	A	158	ASP	-1	-0.935	-0.931	40.194	0.187	0.187	0.000	0.000	0.000
165	A	159	PRO	0	-0.004	-0.022	37.458	-0.009	-0.009	0.000	0.000	0.000
166	A	160	LEU	0	-0.008	-0.018	35.140	-0.004	-0.004	0.000	0.000	0.000
167	A	161	ASP	-1	-0.900	-0.915	35.660	0.219	0.219	0.000	0.000	0.000
168	A	162	VAL	0	-0.001	-0.012	34.089	-0.011	-0.011	0.000	0.000	0.000
169	A	163	VAL	0	0.017	0.010	34.255	0.011	0.011	0.000	0.000	0.000
170	A	164	LYS	1	0.864	0.930	29.533	-0.313	-0.313	0.000	0.000	0.000
171	A	165	LEU	0	-0.025	-0.019	34.312	-0.003	-0.003	0.000	0.000	0.000
172	A	166	PRO	0	-0.023	0.001	35.048	0.005	0.005	0.000	0.000	0.000
173	A	167	VAL	0	0.028	0.005	36.282	-0.009	-0.009	0.000	0.000	0.000
174	A	168	PRO	0	0.034	0.023	38.124	0.004	0.004	0.000	0.000	0.000
175	A	169	ALA	0	-0.009	-0.012	37.208	0.002	0.002	0.000	0.000	0.000
176	A	170	ASN	0	-0.042	-0.018	38.806	0.006	0.006	0.000	0.000	0.000
177	A	171	LEU	0	-0.004	0.003	41.550	-0.008	-0.008	0.000	0.000	0.000
178	A	172	TYR	0	-0.028	-0.028	41.926	0.007	0.007	0.000	0.000	0.000
179	A	173	ALA	0	0.034	0.014	43.472	-0.005	-0.005	0.000	0.000	0.000
180	A	174	THR	0	-0.055	-0.028	45.163	0.003	0.003	0.000	0.000	0.000
181	A	175	ILE	0	0.014	0.008	45.001	-0.002	-0.002	0.000	0.000	0.000
182	A	176	ILE	0	-0.019	-0.005	48.030	-0.002	-0.002	0.000	0.000	0.000
183	A	177	HIS	0	0.048	0.007	49.267	0.003	0.003	0.000	0.000	0.000
184	A	178	PRO	0	0.011	0.018	51.311	-0.002	-0.002	0.000	0.000	0.000
185	A	179	HIS	0	-0.099	-0.083	52.027	-0.001	-0.001	0.000	0.000	0.000
186	A	180	VAL	0	-0.013	-0.013	55.341	-0.004	-0.004	0.000	0.000	0.000
187	A	181	GLU	-1	-0.932	-0.975	54.188	0.111	0.111	0.000	0.000	0.000
188	A	182	VAL	0	0.006	0.022	55.064	-0.004	-0.004	0.000	0.000	0.000
189	A	183	GLN	0	-0.002	-0.008	54.082	0.008	0.008	0.000	0.000	0.000
190	A	184	THR	0	0.038	0.006	49.291	-0.002	-0.002	0.000	0.000	0.000
191	A	185	LYS	1	0.909	0.946	52.469	-0.098	-0.098	0.000	0.000	0.000
192	A	186	ASP	-1	-0.834	-0.927	54.813	0.094	0.094	0.000	0.000	0.000
193	A	187	ALA	0	0.061	0.039	53.670	-0.002	-0.002	0.000	0.000	0.000
194	A	188	ARG	1	0.942	0.989	50.669	-0.121	-0.121	0.000	0.000	0.000
195	A	189	ASN	0	-0.060	-0.044	54.712	0.000	0.000	0.000	0.000	0.000
196	A	190	ILE	0	0.002	0.016	57.862	-0.002	-0.002	0.000	0.000	0.000
197	A	191	LEU	0	-0.016	0.014	53.430	-0.002	-0.002	0.000	0.000	0.000
198	A	192	PRO	0	0.008	0.016	58.075	-0.002	-0.002	0.000	0.000	0.000
199	A	193	LYS	1	0.949	0.961	58.315	-0.083	-0.083	0.000	0.000	0.000
200	A	194	GLN	0	0.000	0.006	58.835	0.004	0.004	0.000	0.000	0.000
201	A	195	ILE	0	0.036	0.015	57.015	-0.001	-0.001	0.000	0.000	0.000
202	A	196	ALA	0	0.021	0.012	61.096	0.000	0.000	0.000	0.000	0.000
203	A	197	LEU	0	0.051	0.018	59.267	0.002	0.002	0.000	0.000	0.000
204	A	198	SER	0	-0.004	-0.011	60.212	0.003	0.003	0.000	0.000	0.000
205	A	199	GLN	0	0.060	0.033	60.363	-0.001	-0.001	0.000	0.000	0.000
206	A	200	ALA	0	0.024	0.012	56.392	0.003	0.003	0.000	0.000	0.000
207	A	201	VAL	0	-0.024	-0.012	56.059	0.003	0.003	0.000	0.000	0.000
208	A	202	ALA	0	-0.015	-0.005	56.617	0.002	0.002	0.000	0.000	0.000
209	A	203	GLN	0	0.005	0.001	52.912	-0.002	-0.002	0.000	0.000	0.000
210	A	204	TRP	0	0.012	-0.015	51.731	0.003	0.003	0.000	0.000	0.000
211	A	205	GLY	0	-0.010	0.006	51.663	0.003	0.003	0.000	0.000	0.000
212	A	206	ASN	0	-0.012	-0.001	52.376	0.000	0.000	0.000	0.000	0.000
213	A	207	VAL	0	0.041	0.017	47.169	0.003	0.003	0.000	0.000	0.000
214	A	208	GLY	0	-0.017	-0.005	47.611	0.006	0.006	0.000	0.000	0.000
215	A	209	GLY	0	-0.010	-0.007	48.001	0.002	0.002	0.000	0.000	0.000
216	A	210	LEU	0	0.005	-0.010	46.178	0.000	0.000	0.000	0.000	0.000
217	A	211	VAL	0	0.017	0.003	42.349	0.004	0.004	0.000	0.000	0.000
218	A	212	ALA	0	-0.012	-0.002	43.507	0.004	0.004	0.000	0.000	0.000
219	A	213	GLY	0	0.021	-0.007	44.912	0.000	0.000	0.000	0.000	0.000
220	A	214	LEU	0	-0.042	-0.014	41.517	0.000	0.000	0.000	0.000	0.000
221	A	215	LEU	0	-0.019	-0.014	38.911	0.004	0.004	0.000	0.000	0.000
222	A	216	MET	0	-0.037	-0.007	40.696	0.000	0.000	0.000	0.000	0.000
223	A	217	ASN	0	-0.071	-0.027	39.491	0.000	0.000	0.000	0.000	0.000
224	A	218	ASP	-1	-0.854	-0.918	43.469	0.087	0.087	0.000	0.000	0.000
225	A	219	THR	0	0.036	-0.001	47.245	0.003	0.003	0.000	0.000	0.000
226	A	220	SER	0	-0.001	-0.014	49.040	0.000	0.000	0.000	0.000	0.000
227	A	221	LEU	0	-0.071	-0.031	48.814	-0.003	-0.003	0.000	0.000	0.000
228	A	222	ILE	0	0.042	0.020	45.493	0.000	0.000	0.000	0.000	0.000
229	A	223	GLY	0	0.011	0.015	49.839	0.000	0.000	0.000	0.000	0.000
230	A	224	ARG	1	0.898	0.944	52.971	-0.082	-0.082	0.000	0.000	0.000
231	A	225	SER	0	0.030	0.013	50.825	-0.002	-0.002	0.000	0.000	0.000
232	A	226	MET	0	-0.071	-0.002	49.528	0.003	0.003	0.000	0.000	0.000
233	A	227	GLN	0	-0.034	-0.006	52.645	-0.004	-0.004	0.000	0.000	0.000
234	A	228	ASP	-1	-0.754	-0.886	54.004	0.106	0.106	0.000	0.000	0.000
235	A	229	HIS	0	0.002	-0.002	55.860	-0.002	-0.002	0.000	0.000	0.000
236	A	230	ILE	0	-0.053	-0.029	56.384	-0.003	-0.003	0.000	0.000	0.000
237	A	231	VAL	0	-0.032	-0.011	53.059	-0.002	-0.002	0.000	0.000	0.000
238	A	232	GLU	-1	-0.838	-0.937	55.556	0.091	0.091	0.000	0.000	0.000
239	A	233	PRO	0	0.007	0.007	56.961	-0.002	-0.002	0.000	0.000	0.000
240	A	234	ALA	0	-0.023	0.001	58.834	-0.002	-0.002	0.000	0.000	0.000
241	A	235	ARG	1	0.886	0.900	51.057	-0.115	-0.115	0.000	0.000	0.000
242	A	236	SER	0	0.007	0.017	58.291	0.000	0.000	0.000	0.000	0.000
243	A	237	VAL	0	0.025	0.015	59.633	-0.001	-0.001	0.000	0.000	0.000
244	A	238	LEU	0	-0.073	-0.033	57.862	-0.001	-0.001	0.000	0.000	0.000
245	A	239	ILE	0	-0.037	-0.014	55.210	0.002	0.002	0.000	0.000	0.000
246	A	240	PRO	0	0.019	0.010	59.092	-0.002	-0.002	0.000	0.000	0.000
247	A	241	GLY	0	0.077	0.027	60.407	0.002	0.002	0.000	0.000	0.000
248	A	242	PHE	0	-0.037	-0.006	55.691	0.001	0.001	0.000	0.000	0.000
249	A	243	ASP	-1	-0.862	-0.943	59.941	0.077	0.077	0.000	0.000	0.000
250	A	244	ASP	-1	-0.935	-0.967	62.212	0.068	0.068	0.000	0.000	0.000
251	A	245	VAL	0	-0.044	-0.020	56.582	0.000	0.000	0.000	0.000	0.000
252	A	246	LYS	1	0.891	0.949	56.946	-0.088	-0.088	0.000	0.000	0.000
253	A	247	LYS	1	0.928	0.967	58.444	-0.064	-0.064	0.000	0.000	0.000
254	A	248	ALA	0	0.008	0.018	59.594	-0.001	-0.001	0.000	0.000	0.000
255	A	249	ALA	0	-0.002	-0.009	54.732	0.000	0.000	0.000	0.000	0.000
256	A	250	LEU	0	-0.027	-0.024	56.060	0.001	0.001	0.000	0.000	0.000
257	A	251	ASP	-1	-0.872	-0.939	58.040	0.067	0.067	0.000	0.000	0.000
258	A	252	ALA	0	-0.145	-0.063	56.608	-0.002	-0.002	0.000	0.000	0.000
259	A	253	GLY	0	-0.007	-0.015	56.052	0.001	0.001	0.000	0.000	0.000
260	A	254	ALA	0	-0.052	-0.026	52.764	0.003	0.003	0.000	0.000	0.000
261	A	255	LEU	0	-0.053	-0.036	48.366	-0.003	-0.003	0.000	0.000	0.000
262	A	256	GLY	0	0.054	0.011	52.012	-0.003	-0.003	0.000	0.000	0.000
263	A	257	CYS	0	-0.084	-0.042	51.829	0.002	0.002	0.000	0.000	0.000
264	A	258	SER	0	0.003	0.005	51.684	-0.002	-0.002	0.000	0.000	0.000
265	A	259	ILE	0	0.016	0.015	51.527	0.002	0.002	0.000	0.000	0.000
266	A	260	SER	0	-0.025	-0.020	46.815	0.005	0.005	0.000	0.000	0.000
267	A	261	GLY	0	0.034	0.018	47.178	0.000	0.000	0.000	0.000	0.000
268	A	262	SER	0	-0.055	-0.053	47.795	-0.003	-0.003	0.000	0.000	0.000
269	A	263	GLY	0	-0.022	0.013	50.309	-0.005	-0.005	0.000	0.000	0.000
270	A	264	PRO	0	-0.009	-0.014	51.338	0.003	0.003	0.000	0.000	0.000
271	A	265	SER	0	-0.005	-0.012	49.184	-0.003	-0.003	0.000	0.000	0.000
272	A	266	ILE	0	-0.023	0.011	51.211	0.001	0.001	0.000	0.000	0.000
273	A	267	PHE	0	-0.019	-0.008	47.462	0.003	0.003	0.000	0.000	0.000
274	A	268	ALA	0	0.031	0.007	49.247	-0.005	-0.005	0.000	0.000	0.000
275	A	269	LEU	0	-0.011	0.002	45.205	0.005	0.005	0.000	0.000	0.000
276	A	270	SER	0	0.040	0.010	47.382	-0.005	-0.005	0.000	0.000	0.000
277	A	271	THR	0	0.005	0.005	46.389	0.005	0.005	0.000	0.000	0.000
278	A	272	SER	0	0.051	0.022	45.990	0.000	0.000	0.000	0.000	0.000
279	A	273	GLN	0	0.099	0.066	43.548	0.004	0.004	0.000	0.000	0.000
280	A	274	GLU	-1	-0.984	-0.992	46.507	0.073	0.073	0.000	0.000	0.000
281	A	275	ALA	0	-0.001	-0.009	50.139	-0.002	-0.002	0.000	0.000	0.000
282	A	276	ALA	0	0.013	0.014	47.402	-0.001	-0.001	0.000	0.000	0.000
283	A	277	GLN	0	0.044	0.007	47.415	0.004	0.004	0.000	0.000	0.000
284	A	278	LYS	1	0.920	0.967	50.708	-0.075	-0.075	0.000	0.000	0.000
285	A	279	ILE	0	-0.004	0.008	51.661	-0.002	-0.002	0.000	0.000	0.000
286	A	280	GLY	0	0.024	0.010	51.861	-0.001	-0.001	0.000	0.000	0.000
287	A	281	GLN	0	-0.011	-0.021	52.716	0.002	0.002	0.000	0.000	0.000
288	A	282	ALA	0	-0.030	-0.009	55.702	-0.003	-0.003	0.000	0.000	0.000
289	A	283	MET	0	-0.026	-0.003	51.534	-0.002	-0.002	0.000	0.000	0.000
290	A	284	LYS	1	0.946	0.972	53.516	-0.092	-0.092	0.000	0.000	0.000
291	A	285	LYS	1	0.941	0.982	56.976	-0.066	-0.066	0.000	0.000	0.000
292	A	286	GLY	0	0.007	0.004	59.919	-0.003	-0.003	0.000	0.000	0.000
293	A	287	PHE	0	0.021	-0.003	55.568	-0.001	-0.001	0.000	0.000	0.000
294	A	288	ASP	-1	-0.874	-0.934	59.638	0.077	0.077	0.000	0.000	0.000
295	A	289	ALA	0	-0.091	-0.033	61.950	-0.002	-0.002	0.000	0.000	0.000
296	A	290	ILE	0	-0.045	-0.024	62.200	-0.002	-0.002	0.000	0.000	0.000
297	A	291	ASN	0	-0.076	-0.034	63.894	0.001	0.001	0.000	0.000	0.000
298	A	292	ILE	0	-0.020	-0.005	58.272	0.001	0.001	0.000	0.000	0.000
299	A	293	GLY	0	0.038	0.026	57.534	0.000	0.000	0.000	0.000	0.000
300	A	294	SER	0	0.037	0.006	54.384	0.003	0.003	0.000	0.000	0.000
301	A	295	ASP	-1	-0.883	-0.902	49.276	0.109	0.109	0.000	0.000	0.000
302	A	296	VAL	0	-0.015	-0.021	49.299	0.001	0.001	0.000	0.000	0.000
303	A	297	TYR	0	-0.004	-0.004	44.140	0.002	0.002	0.000	0.000	0.000
304	A	298	VAL	0	-0.010	-0.013	44.785	-0.003	-0.003	0.000	0.000	0.000
305	A	299	SER	0	-0.016	-0.012	39.760	0.002	0.002	0.000	0.000	0.000
306	A	300	THR	0	0.026	0.027	37.466	-0.004	-0.004	0.000	0.000	0.000
307	A	301	VAL	0	0.010	0.021	36.169	0.004	0.004	0.000	0.000	0.000
308	A	302	ASN	0	0.011	0.013	33.025	0.018	0.018	0.000	0.000	0.000
309	A	303	GLN	0	-0.005	-0.029	30.964	0.017	0.017	0.000	0.000	0.000
310	A	304	GLN	0	-0.086	-0.030	25.828	0.018	0.018	0.000	0.000	0.000
311	A	305	GLY	0	0.041	0.027	28.841	0.021	0.021	0.000	0.000	0.000
312	A	306	PRO	0	-0.028	-0.010	28.160	-0.012	-0.012	0.000	0.000	0.000
313	A	307	LYS	1	0.965	0.995	27.568	-0.236	-0.236	0.000	0.000	0.000
314	A	308	VAL	0	0.002	0.010	23.649	-0.018	-0.018	0.000	0.000	0.000
315	A	309	ILE	0	-0.055	-0.028	26.905	-0.008	-0.008	0.000	0.000	0.000

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