FMO DATABASE

FMODB ID: 49KQN

Calculation Name: 4PK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8LPW4

Base Structure: X-ray

Registration Date: 2023-06-26

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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5810735.237327
FMO2-HF: Nuclear repulsion	5671777.737536
FMO2-HF: Total energy	-138957.499791
FMO2-MP2: Total energy	-139363.051126

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:24:GLN)

Summations of interaction energy for fragment #1(A:24:GLN)

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.
-19.022	-11.912	8.304	-5.894	-9.524	-0.013

Interaction energy analysis for fragmet #1(A:24:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.023

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	26	GLY	0	0.046	0.027	2.200	-11.775	-8.438	2.975	-2.607	-3.706	0.018
4	A	27	GLU	-1	-0.826	-0.909	1.901	-14.685	-12.282	5.287	-2.922	-4.768	-0.033
5	A	28	MET	0	-0.049	0.010	3.793	-0.024	0.384	0.004	-0.082	-0.331	0.000
6	A	29	VAL	0	-0.010	0.010	6.269	0.280	0.280	0.000	0.000	0.000	0.000
7	A	30	THR	0	-0.047	-0.041	9.859	0.129	0.129	0.000	0.000	0.000	0.000
8	A	31	VAL	0	-0.031	-0.022	12.469	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	32	LEU	0	0.038	0.027	16.126	0.079	0.079	0.000	0.000	0.000	0.000
10	A	33	SER	0	0.000	0.001	19.351	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	34	ILE	0	-0.033	-0.012	22.614	0.034	0.034	0.000	0.000	0.000	0.000
12	A	35	ASP	-1	-0.745	-0.854	26.098	0.172	0.172	0.000	0.000	0.000	0.000
13	A	36	GLY	0	0.004	0.014	28.883	0.002	0.002	0.000	0.000	0.000	0.000
14	A	37	GLY	0	0.010	-0.001	32.496	0.010	0.010	0.000	0.000	0.000	0.000
15	A	38	GLY	0	-0.021	-0.003	35.431	0.002	0.002	0.000	0.000	0.000	0.000
16	A	39	ILE	0	0.055	0.012	36.452	0.010	0.010	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.875	0.952	35.583	-0.139	-0.139	0.000	0.000	0.000	0.000
18	A	41	GLY	0	0.007	0.010	32.683	0.016	0.016	0.000	0.000	0.000	0.000
19	A	42	ILE	0	0.017	-0.002	32.258	0.016	0.016	0.000	0.000	0.000	0.000
20	A	43	ILE	0	0.003	0.025	30.651	0.019	0.019	0.000	0.000	0.000	0.000
21	A	44	PRO	0	-0.026	-0.013	27.819	0.025	0.025	0.000	0.000	0.000	0.000
22	A	45	ALA	0	0.020	0.005	27.706	0.028	0.028	0.000	0.000	0.000	0.000
23	A	46	THR	0	0.036	0.011	29.132	0.015	0.015	0.000	0.000	0.000	0.000
24	A	47	ILE	0	-0.055	-0.022	24.567	0.030	0.030	0.000	0.000	0.000	0.000
25	A	48	LEU	0	-0.013	-0.019	22.819	0.049	0.049	0.000	0.000	0.000	0.000
26	A	49	GLU	-1	-0.917	-0.951	24.994	0.325	0.325	0.000	0.000	0.000	0.000
27	A	50	PHE	0	-0.015	-0.008	23.364	0.032	0.032	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.023	-0.020	18.729	0.041	0.041	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.783	-0.908	21.266	0.446	0.446	0.000	0.000	0.000	0.000
30	A	53	GLY	0	0.040	0.034	22.687	0.015	0.015	0.000	0.000	0.000	0.000
31	A	54	GLN	0	-0.036	-0.024	20.648	0.066	0.066	0.000	0.000	0.000	0.000
32	A	55	LEU	0	-0.042	-0.016	16.341	0.067	0.067	0.000	0.000	0.000	0.000
33	A	56	GLN	0	-0.075	-0.038	19.362	0.011	0.011	0.000	0.000	0.000	0.000
34	A	57	GLU	-1	-0.923	-0.960	22.164	0.549	0.549	0.000	0.000	0.000	0.000
35	A	58	MET	0	-0.067	-0.034	15.665	0.032	0.032	0.000	0.000	0.000	0.000
36	A	59	ASP	-1	-0.804	-0.862	15.751	1.211	1.211	0.000	0.000	0.000	0.000
37	A	60	ASN	0	-0.106	-0.043	18.453	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	61	ASN	0	0.026	0.010	20.367	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.044	0.018	22.783	0.019	0.019	0.000	0.000	0.000	0.000
40	A	63	ASP	-1	-0.851	-0.916	24.864	0.262	0.262	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.019	0.004	19.948	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	65	ARG	1	0.887	0.947	20.989	-0.340	-0.340	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.036	0.010	19.633	0.054	0.054	0.000	0.000	0.000	0.000
44	A	67	ALA	0	0.011	0.006	18.362	0.046	0.046	0.000	0.000	0.000	0.000
45	A	68	ASP	-1	-0.824	-0.884	17.708	0.378	0.378	0.000	0.000	0.000	0.000
46	A	69	TYR	0	-0.122	-0.098	13.869	0.060	0.060	0.000	0.000	0.000	0.000
47	A	70	PHE	0	-0.003	0.007	13.489	0.132	0.132	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.760	-0.837	11.365	0.169	0.169	0.000	0.000	0.000	0.000
49	A	72	VAL	0	-0.030	-0.028	14.848	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	73	ILE	0	0.013	0.010	17.793	0.073	0.073	0.000	0.000	0.000	0.000
51	A	74	GLY	0	-0.007	-0.004	20.938	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.018	0.010	23.535	0.036	0.036	0.000	0.000	0.000	0.000
53	A	76	THR	0	-0.021	-0.018	27.050	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	77	SER	0	-0.011	-0.024	30.501	0.020	0.020	0.000	0.000	0.000	0.000
55	A	78	THR	0	-0.032	-0.033	32.710	0.001	0.001	0.000	0.000	0.000	0.000
56	A	79	GLY	0	0.078	0.052	29.305	0.011	0.011	0.000	0.000	0.000	0.000
57	A	80	GLY	0	-0.012	-0.003	28.232	0.009	0.009	0.000	0.000	0.000	0.000
58	A	81	LEU	0	-0.014	-0.014	29.779	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	82	LEU	0	-0.007	0.001	27.220	0.001	0.001	0.000	0.000	0.000	0.000
60	A	83	THR	0	0.019	-0.008	24.466	0.012	0.012	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.017	0.020	26.399	0.003	0.003	0.000	0.000	0.000	0.000
62	A	85	MET	0	-0.014	0.018	28.969	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	86	ILE	0	0.000	0.009	23.565	0.007	0.007	0.000	0.000	0.000	0.000
64	A	87	SER	0	-0.011	-0.027	23.626	0.025	0.025	0.000	0.000	0.000	0.000
65	A	88	THR	0	-0.034	-0.028	24.882	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	89	PRO	0	-0.036	0.003	26.921	0.019	0.019	0.000	0.000	0.000	0.000
67	A	90	ASN	0	0.064	0.023	28.326	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.934	-0.981	30.864	0.075	0.075	0.000	0.000	0.000	0.000
69	A	92	ASN	0	-0.076	-0.039	29.831	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	93	ASN	0	-0.038	-0.026	26.468	0.011	0.011	0.000	0.000	0.000	0.000
71	A	94	ARG	1	0.750	0.853	21.721	-0.287	-0.287	0.000	0.000	0.000	0.000
72	A	95	PRO	0	-0.001	-0.014	23.415	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	96	PHE	0	-0.042	-0.013	26.346	0.005	0.005	0.000	0.000	0.000	0.000
74	A	97	ALA	0	0.004	0.010	28.978	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.022	-0.018	27.359	0.021	0.021	0.000	0.000	0.000	0.000
76	A	99	ALA	0	0.029	-0.008	25.606	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.961	0.975	27.725	-0.294	-0.294	0.000	0.000	0.000	0.000
78	A	101	GLU	-1	-0.918	-0.949	30.674	0.198	0.198	0.000	0.000	0.000	0.000
79	A	102	ILE	0	-0.042	-0.016	29.315	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	103	VAL	0	0.066	0.033	32.595	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	104	PRO	0	0.035	0.010	34.577	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	105	PHE	0	0.013	0.021	35.298	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	106	TYR	0	0.005	-0.015	32.371	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	107	PHE	0	0.035	0.000	38.197	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	108	GLU	-1	-0.935	-0.946	40.457	0.129	0.129	0.000	0.000	0.000	0.000
86	A	109	HIS	0	-0.026	-0.010	39.556	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	110	GLY	0	0.033	0.025	41.227	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	111	PRO	0	0.005	-0.016	42.006	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	112	GLN	0	-0.083	-0.040	45.072	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	113	ILE	0	-0.049	-0.024	39.807	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	114	PHE	0	-0.040	-0.027	39.967	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	115	ASN	0	0.041	0.034	45.714	0.002	0.002	0.000	0.000	0.000	0.000
93	A	116	PRO	0	-0.062	-0.047	49.325	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	117	SER	0	-0.003	0.008	51.506	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.010	-0.004	53.309	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	119	GLN	0	-0.057	-0.020	55.113	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.009	-0.004	56.352	0.001	0.001	0.000	0.000	0.000	0.000
98	A	121	LEU	0	-0.026	-0.014	56.590	0.000	0.000	0.000	0.000	0.000	0.000
99	A	122	GLY	0	0.005	-0.002	52.482	0.000	0.000	0.000	0.000	0.000	0.000
100	A	123	PRO	0	-0.052	-0.024	48.038	0.001	0.001	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.850	0.925	48.128	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	125	TYR	0	0.004	-0.030	45.665	0.001	0.001	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.827	-0.929	48.290	0.046	0.046	0.000	0.000	0.000	0.000
104	A	127	GLY	0	0.015	0.014	44.981	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	128	LYS	1	0.878	0.933	44.785	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	129	TYR	0	0.018	-0.006	43.052	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	130	LEU	0	0.011	0.009	38.678	0.003	0.003	0.000	0.000	0.000	0.000
108	A	131	MET	0	0.002	0.009	40.792	0.003	0.003	0.000	0.000	0.000	0.000
109	A	132	GLN	0	-0.017	-0.018	41.613	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	133	VAL	0	0.011	0.016	39.438	0.000	0.000	0.000	0.000	0.000	0.000
111	A	134	LEU	0	0.016	0.008	35.527	0.004	0.004	0.000	0.000	0.000	0.000
112	A	135	GLN	0	-0.026	-0.024	37.594	0.002	0.002	0.000	0.000	0.000	0.000
113	A	136	GLU	-1	-0.917	-0.936	39.656	0.087	0.087	0.000	0.000	0.000	0.000
114	A	137	LYS	1	0.815	0.900	35.543	-0.108	-0.108	0.000	0.000	0.000	0.000
115	A	138	LEU	0	0.010	0.003	32.746	0.003	0.003	0.000	0.000	0.000	0.000
116	A	139	GLY	0	0.026	0.040	35.057	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	140	GLU	-1	-0.843	-0.936	37.524	0.011	0.011	0.000	0.000	0.000	0.000
118	A	141	THR	0	-0.033	-0.014	31.662	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.851	0.919	32.166	0.028	0.028	0.000	0.000	0.000	0.000
120	A	143	VAL	0	0.059	0.031	27.214	0.006	0.006	0.000	0.000	0.000	0.000
121	A	144	HIS	0	-0.104	-0.077	26.968	0.003	0.003	0.000	0.000	0.000	0.000
122	A	145	GLN	0	-0.026	-0.011	26.437	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.009	0.023	24.443	0.017	0.017	0.000	0.000	0.000	0.000
124	A	147	LEU	0	0.008	0.008	21.936	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	148	THR	0	-0.019	0.005	18.206	0.012	0.012	0.000	0.000	0.000	0.000
126	A	149	GLU	-1	-0.784	-0.871	18.529	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	150	VAL	0	0.000	0.007	20.193	0.045	0.045	0.000	0.000	0.000	0.000
128	A	151	VAL	0	-0.012	-0.014	21.944	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	152	ILE	0	0.021	0.019	24.685	0.023	0.023	0.000	0.000	0.000	0.000
130	A	153	SER	0	-0.008	-0.005	28.324	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	154	SER	0	0.060	0.014	30.725	0.008	0.008	0.000	0.000	0.000	0.000
132	A	155	PHE	0	0.010	0.008	34.272	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.722	-0.855	37.086	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	157	ILE	0	-0.008	-0.017	39.577	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.795	0.907	42.860	0.026	0.026	0.000	0.000	0.000	0.000
136	A	159	THR	0	-0.084	-0.059	39.731	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	160	ASN	0	-0.057	-0.029	41.444	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	LYS	1	0.944	0.974	36.323	0.058	0.058	0.000	0.000	0.000	0.000
139	A	162	PRO	0	0.029	0.014	32.662	0.005	0.005	0.000	0.000	0.000	0.000
140	A	163	VAL	0	-0.034	-0.004	33.249	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	164	ILE	0	-0.055	-0.018	26.849	0.014	0.014	0.000	0.000	0.000	0.000
142	A	165	PHE	0	0.010	0.012	29.077	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.023	-0.022	23.417	0.002	0.002	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.878	0.923	20.827	0.022	0.022	0.000	0.000	0.000	0.000
145	A	168	SER	0	-0.044	-0.042	20.913	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	169	ASN	0	-0.092	-0.055	22.967	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	170	LEU	0	0.025	0.026	26.377	0.002	0.002	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.050	-0.015	26.117	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	172	ASN	0	-0.105	-0.070	27.865	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	173	SER	0	0.002	-0.007	30.112	0.002	0.002	0.000	0.000	0.000	0.000
151	A	174	PRO	0	0.007	0.012	31.794	0.010	0.010	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.806	-0.891	32.950	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	176	LEU	0	-0.032	-0.026	30.651	0.012	0.012	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.772	-0.879	31.057	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	178	ALA	0	-0.015	0.004	32.437	0.005	0.005	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.857	0.921	33.158	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	180	MET	0	0.047	0.024	28.636	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	181	TYR	0	0.010	0.010	33.277	0.006	0.006	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.797	-0.885	36.535	0.019	0.019	0.000	0.000	0.000	0.000
160	A	183	ILE	0	-0.024	0.005	30.849	0.002	0.002	0.000	0.000	0.000	0.000
161	A	184	SER	0	-0.019	-0.034	33.164	0.009	0.009	0.000	0.000	0.000	0.000
162	A	185	TYR	0	-0.005	-0.020	34.374	0.008	0.008	0.000	0.000	0.000	0.000
163	A	186	SER	0	-0.012	-0.033	36.166	0.000	0.000	0.000	0.000	0.000	0.000
164	A	187	THR	0	-0.054	-0.022	32.092	0.006	0.006	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.002	0.012	34.722	0.005	0.005	0.000	0.000	0.000	0.000
166	A	189	ALA	0	0.036	0.036	36.986	0.002	0.002	0.000	0.000	0.000	0.000
167	A	190	ALA	0	0.018	-0.001	39.823	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	191	PRO	0	0.067	0.032	41.143	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	192	THR	0	-0.095	-0.049	44.268	0.005	0.005	0.000	0.000	0.000	0.000
170	A	193	TYR	0	-0.027	-0.005	42.845	0.001	0.001	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.027	0.009	41.187	0.001	0.001	0.000	0.000	0.000	0.000
172	A	195	PRO	0	-0.058	-0.014	45.061	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	196	PRO	0	0.007	0.000	43.260	0.002	0.002	0.000	0.000	0.000	0.000
174	A	197	HIS	0	-0.043	-0.022	39.670	0.001	0.001	0.000	0.000	0.000	0.000
175	A	198	TYR	0	-0.037	-0.012	42.459	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	199	PHE	0	-0.014	-0.007	36.779	0.003	0.003	0.000	0.000	0.000	0.000
177	A	200	VAL	0	0.007	0.003	41.865	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	201	THR	0	-0.064	-0.008	36.632	0.003	0.003	0.000	0.000	0.000	0.000
179	A	202	ASN	0	-0.024	-0.024	38.923	0.004	0.004	0.000	0.000	0.000	0.000
180	A	203	THR	0	0.027	0.009	38.130	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	204	SER	0	0.011	-0.014	35.879	0.003	0.003	0.000	0.000	0.000	0.000
182	A	205	ASN	0	-0.126	-0.074	38.237	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	206	GLY	0	0.000	0.001	41.402	0.003	0.003	0.000	0.000	0.000	0.000
184	A	207	ASP	-1	-0.867	-0.900	43.097	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	208	GLU	-1	-0.933	-0.969	42.425	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	209	TYR	0	-0.046	-0.029	37.343	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	210	GLU	-1	-0.786	-0.874	41.020	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	211	PHE	0	-0.012	-0.005	35.652	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	212	ASN	0	-0.057	-0.053	40.681	0.007	0.007	0.000	0.000	0.000	0.000
190	A	213	LEU	0	-0.036	-0.013	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	214	VAL	0	-0.025	-0.011	39.310	0.005	0.005	0.000	0.000	0.000	0.000
192	A	215	ASP	-1	-0.725	-0.862	35.858	0.076	0.076	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.028	0.012	33.064	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	217	ALA	0	-0.030	-0.023	33.440	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	218	VAL	0	-0.037	-0.016	34.854	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.038	-0.014	33.125	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	220	THR	0	-0.101	-0.054	32.424	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	221	VAL	0	0.004	0.003	28.477	0.004	0.004	0.000	0.000	0.000	0.000
199	A	222	ALA	0	0.049	0.040	29.748	0.009	0.009	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.785	-0.886	25.331	0.197	0.197	0.000	0.000	0.000	0.000
201	A	224	PRO	0	-0.025	-0.014	25.578	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.051	0.034	21.153	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	226	LEU	0	0.022	0.000	20.761	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	227	LEU	0	0.019	0.022	21.591	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	228	SER	0	0.028	-0.007	20.459	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	229	ILE	0	0.043	0.019	16.565	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	230	SER	0	-0.056	-0.017	17.688	-0.086	-0.086	0.000	0.000	0.000	0.000
208	A	231	VAL	0	-0.004	0.003	20.233	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.053	0.032	15.205	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	233	THR	0	-0.008	-0.014	15.911	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	234	ARG	1	0.900	0.947	16.947	0.215	0.215	0.000	0.000	0.000	0.000
212	A	235	LEU	0	0.061	0.036	16.400	-0.050	-0.050	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.034	0.038	13.471	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	237	GLN	0	-0.132	-0.074	14.975	-0.172	-0.172	0.000	0.000	0.000	0.000
215	A	238	LYS	1	0.885	0.933	17.741	0.380	0.380	0.000	0.000	0.000	0.000
216	A	239	ASP	-1	-0.829	-0.908	14.604	-0.553	-0.553	0.000	0.000	0.000	0.000
217	A	240	PRO	0	-0.031	-0.024	12.091	-0.088	-0.088	0.000	0.000	0.000	0.000
218	A	241	ALA	0	0.005	0.006	10.156	-0.292	-0.292	0.000	0.000	0.000	0.000
219	A	242	PHE	0	0.028	0.011	9.836	0.030	0.030	0.000	0.000	0.000	0.000
220	A	243	ALA	0	-0.042	-0.029	9.812	0.003	0.003	0.000	0.000	0.000	0.000
221	A	244	SER	0	-0.036	-0.027	6.272	0.166	0.166	0.000	0.000	0.000	0.000
222	A	245	ILE	0	0.015	0.013	7.975	0.046	0.046	0.000	0.000	0.000	0.000
223	A	246	ARG	1	0.869	0.937	10.834	1.331	1.331	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.060	-0.046	12.198	-0.108	-0.108	0.000	0.000	0.000	0.000
225	A	248	LEU	0	0.004	0.003	14.187	0.026	0.026	0.000	0.000	0.000	0.000
226	A	249	ASN	0	0.018	0.022	7.431	0.349	0.349	0.000	0.000	0.000	0.000
227	A	250	TYR	0	0.048	-0.015	9.407	-0.134	-0.134	0.000	0.000	0.000	0.000
228	A	251	LYS	1	0.910	0.968	7.352	-0.156	-0.156	0.000	0.000	0.000	0.000
229	A	252	LYS	1	0.771	0.883	3.290	4.873	5.189	0.006	-0.067	-0.256	0.000
230	A	253	MET	0	-0.032	0.001	6.734	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	254	LEU	0	0.010	0.013	9.743	0.193	0.193	0.000	0.000	0.000	0.000
232	A	255	LEU	0	-0.041	-0.020	11.841	-0.115	-0.115	0.000	0.000	0.000	0.000
233	A	256	LEU	0	0.003	0.016	15.573	0.047	0.047	0.000	0.000	0.000	0.000
234	A	257	SER	0	0.012	0.002	18.590	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	258	LEU	0	-0.014	-0.008	21.803	0.022	0.022	0.000	0.000	0.000	0.000
236	A	259	GLY	0	0.078	0.037	25.132	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	260	THR	0	-0.076	-0.059	28.451	0.011	0.011	0.000	0.000	0.000	0.000
238	A	261	GLY	0	0.044	0.012	31.510	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	262	THR	0	-0.070	-0.031	32.806	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	263	THR	0	0.048	0.015	35.352	0.007	0.007	0.000	0.000	0.000	0.000
241	A	264	SER	0	-0.049	-0.040	37.585	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.886	-0.936	39.641	0.132	0.132	0.000	0.000	0.000	0.000
243	A	266	PHE	0	-0.028	-0.045	42.673	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	267	ASP	-1	-0.913	-0.953	45.962	0.102	0.102	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.840	0.933	43.608	-0.119	-0.119	0.000	0.000	0.000	0.000
246	A	269	THR	0	-0.051	-0.010	43.032	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	270	TYR	0	0.003	-0.008	45.224	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	271	THR	0	-0.059	-0.051	47.112	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	272	ALA	0	0.037	-0.004	49.226	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	273	LYS	1	0.933	0.960	50.571	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	274	GLU	-1	-0.823	-0.894	51.509	0.068	0.068	0.000	0.000	0.000	0.000
252	A	275	ALA	0	0.050	0.019	50.391	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	276	ALA	0	-0.043	-0.010	52.410	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	277	THR	0	-0.030	-0.021	54.909	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	278	TRP	0	-0.054	0.004	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	279	THR	0	0.037	0.015	54.551	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	280	ALA	0	0.043	0.002	52.047	0.002	0.002	0.000	0.000	0.000	0.000
258	A	281	VAL	0	0.041	0.021	51.242	0.002	0.002	0.000	0.000	0.000	0.000
259	A	282	HIS	1	0.905	0.958	49.815	-0.059	-0.059	0.000	0.000	0.000	0.000
260	A	283	TRP	0	0.053	0.017	46.183	0.005	0.005	0.000	0.000	0.000	0.000
261	A	284	MET	0	-0.001	0.008	44.666	0.001	0.001	0.000	0.000	0.000	0.000
262	A	285	LEU	0	0.000	0.000	46.273	0.003	0.003	0.000	0.000	0.000	0.000
263	A	286	VAL	0	-0.024	-0.017	44.638	0.005	0.005	0.000	0.000	0.000	0.000
264	A	287	ILE	0	-0.009	-0.003	42.327	0.004	0.004	0.000	0.000	0.000	0.000
265	A	288	GLN	0	0.031	0.009	40.095	0.000	0.000	0.000	0.000	0.000	0.000
266	A	289	LYS	1	0.914	0.960	38.605	-0.090	-0.090	0.000	0.000	0.000	0.000
267	A	290	MET	0	-0.051	-0.016	38.122	0.005	0.005	0.000	0.000	0.000	0.000
268	A	291	THR	0	0.024	0.004	36.860	0.002	0.002	0.000	0.000	0.000	0.000
269	A	292	ASP	-1	-0.867	-0.935	34.295	0.095	0.095	0.000	0.000	0.000	0.000
270	A	293	ALA	0	-0.004	-0.003	33.119	0.011	0.011	0.000	0.000	0.000	0.000
271	A	294	ALA	0	-0.024	-0.017	32.849	0.008	0.008	0.000	0.000	0.000	0.000
272	A	295	SER	0	-0.018	-0.006	30.569	0.006	0.006	0.000	0.000	0.000	0.000
273	A	296	SER	0	0.080	0.047	28.673	0.011	0.011	0.000	0.000	0.000	0.000
274	A	297	TYR	0	-0.036	-0.022	27.929	0.015	0.015	0.000	0.000	0.000	0.000
275	A	298	MET	0	-0.035	-0.019	28.246	0.007	0.007	0.000	0.000	0.000	0.000
276	A	299	THR	0	-0.025	-0.004	24.167	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	300	ASP	-1	-0.792	-0.866	23.567	0.273	0.273	0.000	0.000	0.000	0.000
278	A	301	TYR	0	-0.008	0.007	23.394	0.010	0.010	0.000	0.000	0.000	0.000
279	A	302	TYR	0	-0.018	-0.014	23.588	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.014	0.012	18.743	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	304	SER	0	0.026	0.011	18.890	0.033	0.033	0.000	0.000	0.000	0.000
282	A	305	THR	0	-0.087	-0.055	19.674	0.018	0.018	0.000	0.000	0.000	0.000
283	A	306	ALA	0	-0.016	-0.004	17.396	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	307	PHE	0	0.023	-0.002	12.274	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	308	GLN	0	-0.030	-0.016	15.046	0.089	0.089	0.000	0.000	0.000	0.000
286	A	309	ALA	0	-0.003	0.017	17.414	0.011	0.011	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.045	-0.009	12.077	-0.054	-0.054	0.000	0.000	0.000	0.000
288	A	311	ASP	-1	-0.891	-0.949	12.279	0.406	0.406	0.000	0.000	0.000	0.000
289	A	312	SER	0	-0.052	-0.040	10.675	0.199	0.199	0.000	0.000	0.000	0.000
290	A	313	LYS	1	0.943	0.962	12.606	-0.435	-0.435	0.000	0.000	0.000	0.000
291	A	314	ASN	0	0.007	-0.004	13.885	-0.116	-0.116	0.000	0.000	0.000	0.000
292	A	315	ASN	0	-0.075	-0.025	8.447	0.298	0.298	0.000	0.000	0.000	0.000
293	A	316	TYR	0	-0.078	-0.072	12.681	-0.053	-0.053	0.000	0.000	0.000	0.000
294	A	317	LEU	0	-0.007	0.010	16.186	0.002	0.002	0.000	0.000	0.000	0.000
295	A	318	ARG	1	0.827	0.874	18.815	-0.269	-0.269	0.000	0.000	0.000	0.000
296	A	319	VAL	0	-0.011	-0.006	22.287	0.009	0.009	0.000	0.000	0.000	0.000
297	A	320	GLN	0	0.068	0.024	24.916	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	321	GLU	-1	-0.769	-0.847	28.230	0.254	0.254	0.000	0.000	0.000	0.000
299	A	322	ASN	0	0.023	-0.010	31.858	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	323	ALA	0	-0.076	-0.042	33.572	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	324	LEU	0	-0.028	0.011	35.439	0.000	0.000	0.000	0.000	0.000	0.000
302	A	325	THR	0	0.041	0.016	38.591	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	326	GLY	0	0.021	0.009	42.310	0.002	0.002	0.000	0.000	0.000	0.000
304	A	327	THR	0	-0.006	-0.028	44.627	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	328	THR	0	0.043	0.031	39.124	0.001	0.001	0.000	0.000	0.000	0.000
306	A	329	THR	0	0.013	-0.007	39.921	0.004	0.004	0.000	0.000	0.000	0.000
307	A	330	GLU	-1	-0.894	-0.911	40.968	0.100	0.100	0.000	0.000	0.000	0.000
308	A	331	MET	0	0.006	-0.003	37.512	0.003	0.003	0.000	0.000	0.000	0.000
309	A	332	ASP	-1	-0.756	-0.835	40.832	0.091	0.091	0.000	0.000	0.000	0.000
310	A	333	ASP	-1	-0.828	-0.884	43.483	0.111	0.111	0.000	0.000	0.000	0.000
311	A	334	ALA	0	0.035	0.014	43.451	0.008	0.008	0.000	0.000	0.000	0.000
312	A	335	SER	0	-0.061	-0.046	44.455	0.000	0.000	0.000	0.000	0.000	0.000
313	A	336	GLU	-1	-0.855	-0.950	45.154	0.143	0.143	0.000	0.000	0.000	0.000
314	A	337	ALA	0	0.020	0.004	44.810	0.007	0.007	0.000	0.000	0.000	0.000
315	A	338	ASN	0	0.007	0.006	42.339	0.011	0.011	0.000	0.000	0.000	0.000
316	A	339	MET	0	-0.031	0.013	40.788	0.009	0.009	0.000	0.000	0.000	0.000
317	A	340	GLU	-1	-0.901	-0.953	39.918	0.167	0.167	0.000	0.000	0.000	0.000
318	A	341	LEU	0	-0.051	-0.025	40.559	0.011	0.011	0.000	0.000	0.000	0.000
319	A	342	LEU	0	-0.016	-0.003	37.007	0.011	0.011	0.000	0.000	0.000	0.000
320	A	343	VAL	0	0.024	0.016	35.766	0.015	0.015	0.000	0.000	0.000	0.000
321	A	344	GLN	0	0.002	0.018	35.561	0.014	0.014	0.000	0.000	0.000	0.000
322	A	345	VAL	0	-0.037	-0.029	34.673	0.014	0.014	0.000	0.000	0.000	0.000
323	A	346	GLY	0	0.022	0.013	32.139	0.016	0.016	0.000	0.000	0.000	0.000
324	A	347	GLU	-1	-0.941	-0.983	31.385	0.289	0.289	0.000	0.000	0.000	0.000
325	A	348	ASN	0	-0.057	-0.043	32.396	0.025	0.025	0.000	0.000	0.000	0.000
326	A	349	LEU	0	-0.036	-0.002	28.613	0.014	0.014	0.000	0.000	0.000	0.000
327	A	350	LEU	0	0.018	0.004	26.623	0.028	0.028	0.000	0.000	0.000	0.000
328	A	351	LYS	1	0.840	0.901	27.873	-0.367	-0.367	0.000	0.000	0.000	0.000
329	A	352	LYS	1	0.835	0.916	30.064	-0.266	-0.266	0.000	0.000	0.000	0.000
330	A	353	PRO	0	-0.024	-0.015	27.482	0.029	0.029	0.000	0.000	0.000	0.000
331	A	354	VAL	0	-0.029	-0.012	21.959	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	355	SER	0	-0.038	-0.026	24.953	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	356	GLU	-1	-0.940	-0.964	26.746	0.244	0.244	0.000	0.000	0.000	0.000
334	A	357	ASP	-1	-0.976	-1.000	27.657	0.347	0.347	0.000	0.000	0.000	0.000
335	A	358	ASN	0	-0.025	-0.007	21.713	0.032	0.032	0.000	0.000	0.000	0.000
336	A	359	PRO	0	-0.020	-0.018	25.769	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	360	GLU	-1	-0.872	-0.910	19.602	0.886	0.886	0.000	0.000	0.000	0.000
338	A	361	THR	0	0.010	-0.026	24.424	-0.025	-0.025	0.000	0.000	0.000	0.000
339	A	362	TYR	0	0.041	0.000	23.393	0.059	0.059	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.788	-0.861	23.162	0.546	0.546	0.000	0.000	0.000	0.000
341	A	364	GLU	-1	-0.874	-0.908	22.171	0.642	0.642	0.000	0.000	0.000	0.000
342	A	365	ALA	0	0.032	0.015	19.294	0.106	0.106	0.000	0.000	0.000	0.000
343	A	366	LEU	0	-0.019	-0.018	18.377	0.109	0.109	0.000	0.000	0.000	0.000
344	A	367	LYS	1	0.881	0.940	18.978	-0.552	-0.552	0.000	0.000	0.000	0.000
345	A	368	ARG	1	0.814	0.908	14.313	-1.086	-1.086	0.000	0.000	0.000	0.000
346	A	369	PHE	0	-0.001	-0.009	14.377	0.275	0.275	0.000	0.000	0.000	0.000
347	A	370	ALA	0	0.051	0.021	14.425	0.139	0.139	0.000	0.000	0.000	0.000
348	A	371	LYS	1	0.892	0.919	11.577	-2.348	-2.348	0.000	0.000	0.000	0.000
349	A	372	LEU	0	-0.041	-0.014	8.932	0.375	0.375	0.000	0.000	0.000	0.000
350	A	373	LEU	0	-0.004	0.003	9.864	0.419	0.419	0.000	0.000	0.000	0.000
351	A	374	SER	0	-0.005	-0.029	11.588	0.102	0.102	0.000	0.000	0.000	0.000
352	A	375	ASP	-1	-0.857	-0.918	7.953	2.884	2.884	0.000	0.000	0.000	0.000
353	A	376	ARG	1	0.724	0.830	6.360	-0.297	-0.297	0.000	0.000	0.000	0.000
354	A	377	LYS	1	0.934	0.982	7.657	-0.936	-0.936	0.000	0.000	0.000	0.000
355	A	378	LYS	1	0.871	0.934	9.882	-1.692	-1.692	0.000	0.000	0.000	0.000
356	A	379	LEU	0	-0.034	-0.016	3.387	-0.774	-0.128	0.032	-0.216	-0.463	0.002
357	A	380	ARG	1	0.862	0.935	6.566	-1.082	-1.082	0.000	0.000	0.000	0.000
358	A	381	ALA	0	-0.018	0.008	8.510	-0.457	-0.457	0.000	0.000	0.000	0.000
359	A	382	ASN	0	-0.103	-0.040	7.958	-0.500	-0.500	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLN)