FMO DATABASE

FMODB ID: K9KQ3

Calculation Name: 5NQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NQG

Chain ID: A

ChEMBL ID:

UniProt ID: A5K4Z2

Base Structure: X-ray

Registration Date: 2023-06-22

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	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6435208.647946
FMO2-HF: Nuclear repulsion	6277204.664012
FMO2-HF: Total energy	-158003.983934
FMO2-MP2: Total energy	-158452.874281

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:43:PRO)

Summations of interaction energy for fragment #1(A:43:PRO)

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.
-4.948	-0.399	4.285	-4.108	-4.724	-0.025

Interaction energy analysis for fragmet #1(A:43:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.019

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	45	VAL	0	0.008	0.004	3.880	-0.576	1.070	-0.018	-0.826	-0.802	0.002
4	A	46	GLU	-1	-0.820	-0.870	6.719	-0.045	-0.045	0.000	0.000	0.000	0.000
5	A	47	ARG	1	0.825	0.904	10.330	0.321	0.321	0.000	0.000	0.000	0.000
6	A	48	SER	0	0.033	0.017	13.885	0.052	0.052	0.000	0.000	0.000	0.000
7	A	49	THR	0	0.035	0.012	15.450	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.843	0.906	18.209	0.084	0.084	0.000	0.000	0.000	0.000
9	A	51	MET	0	-0.001	0.020	20.139	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	52	SER	0	-0.023	-0.019	22.946	0.012	0.012	0.000	0.000	0.000	0.000
11	A	53	ASN	0	0.010	-0.008	24.644	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	54	PRO	0	0.038	0.033	23.944	0.009	0.009	0.000	0.000	0.000	0.000
13	A	55	TRP	0	0.066	0.015	25.900	0.009	0.009	0.000	0.000	0.000	0.000
14	A	56	LYS	1	0.822	0.913	29.161	0.032	0.032	0.000	0.000	0.000	0.000
15	A	57	ALA	0	0.002	-0.017	30.090	0.004	0.004	0.000	0.000	0.000	0.000
16	A	58	PHE	0	0.016	0.016	31.765	0.003	0.003	0.000	0.000	0.000	0.000
17	A	59	MET	0	0.001	-0.006	33.351	0.002	0.002	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.759	-0.827	35.055	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	61	LYS	1	0.858	0.935	36.819	0.036	0.036	0.000	0.000	0.000	0.000
20	A	62	TYR	0	0.058	0.021	37.983	0.001	0.001	0.000	0.000	0.000	0.000
21	A	63	ASP	-1	-0.768	-0.856	38.746	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	64	ILE	0	0.019	0.007	40.751	0.003	0.003	0.000	0.000	0.000	0.000
23	A	65	GLU	-1	-0.801	-0.870	43.984	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	66	ARG	1	0.762	0.863	36.890	0.021	0.021	0.000	0.000	0.000	0.000
25	A	67	THR	0	-0.047	-0.035	41.989	0.002	0.002	0.000	0.000	0.000	0.000
26	A	68	HIS	0	0.004	0.001	43.936	0.001	0.001	0.000	0.000	0.000	0.000
27	A	69	SER	0	-0.031	-0.033	46.405	0.001	0.001	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.029	-0.028	48.606	0.002	0.002	0.000	0.000	0.000	0.000
29	A	71	GLY	0	0.004	0.008	51.497	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	72	VAL	0	-0.030	-0.027	50.230	0.000	0.000	0.000	0.000	0.000	0.000
31	A	73	ARG	1	0.846	0.905	53.666	0.017	0.017	0.000	0.000	0.000	0.000
32	A	74	VAL	0	-0.004	-0.010	56.488	0.001	0.001	0.000	0.000	0.000	0.000
33	A	75	ASP	-1	-0.783	-0.852	55.691	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	76	LEU	0	0.027	-0.005	57.269	0.001	0.001	0.000	0.000	0.000	0.000
35	A	77	GLY	0	0.104	0.054	55.410	0.001	0.001	0.000	0.000	0.000	0.000
36	A	78	GLU	-1	-0.813	-0.858	56.389	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	79	ASP	-1	-0.828	-0.918	58.313	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	80	ALA	0	-0.007	0.005	61.579	0.000	0.000	0.000	0.000	0.000	0.000
39	A	81	GLU	-1	-0.762	-0.859	64.286	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.004	-0.017	67.365	0.000	0.000	0.000	0.000	0.000	0.000
41	A	83	GLU	-1	-0.868	-0.931	70.305	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	84	ASN	0	-0.075	-0.033	72.090	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	ALA	0	0.000	0.020	72.011	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	LYS	1	0.819	0.884	66.136	0.002	0.002	0.000	0.000	0.000	0.000
45	A	87	TYR	0	0.000	0.014	66.799	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	88	ARG	1	0.792	0.881	59.613	0.009	0.009	0.000	0.000	0.000	0.000
47	A	89	ILE	0	0.019	0.008	59.876	0.000	0.000	0.000	0.000	0.000	0.000
48	A	90	PRO	0	-0.071	-0.022	58.157	0.000	0.000	0.000	0.000	0.000	0.000
49	A	91	ALA	0	-0.034	-0.019	55.258	0.001	0.001	0.000	0.000	0.000	0.000
50	A	92	GLY	0	0.008	-0.010	52.011	0.000	0.000	0.000	0.000	0.000	0.000
51	A	93	ARG	1	0.866	0.929	48.205	0.010	0.010	0.000	0.000	0.000	0.000
52	A	94	CYS	0	-0.034	0.004	41.828	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	PRO	0	0.025	0.016	48.810	0.001	0.001	0.000	0.000	0.000	0.000
54	A	96	VAL	0	-0.045	-0.018	50.541	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	97	PHE	0	0.033	0.005	48.782	0.001	0.001	0.000	0.000	0.000	0.000
56	A	98	GLY	0	0.025	0.009	52.987	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	99	LYS	1	0.755	0.906	55.845	0.016	0.016	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.023	-0.003	57.660	0.001	0.001	0.000	0.000	0.000	0.000
59	A	101	ILE	0	-0.081	-0.033	61.456	0.000	0.000	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.013	0.008	64.454	0.000	0.000	0.000	0.000	0.000	0.000
61	A	103	ILE	0	-0.004	-0.005	66.851	0.000	0.000	0.000	0.000	0.000	0.000
62	A	104	GLU	-1	-0.907	-0.965	70.415	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	105	ASN	0	-0.115	-0.078	72.267	0.000	0.000	0.000	0.000	0.000	0.000
64	A	106	SER	0	0.009	-0.001	74.134	0.000	0.000	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.889	-0.931	73.444	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	108	VAL	0	-0.047	-0.008	73.309	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	SER	0	0.008	0.002	67.593	0.000	0.000	0.000	0.000	0.000	0.000
68	A	110	PHE	0	0.066	0.022	62.587	0.000	0.000	0.000	0.000	0.000	0.000
69	A	111	LEU	0	-0.004	0.010	63.630	0.001	0.001	0.000	0.000	0.000	0.000
70	A	112	ARG	1	0.873	0.932	67.714	0.012	0.012	0.000	0.000	0.000	0.000
71	A	113	PRO	0	0.043	0.007	71.428	0.000	0.000	0.000	0.000	0.000	0.000
72	A	114	VAL	0	-0.022	0.009	71.846	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ALA	0	0.020	0.017	74.341	0.000	0.000	0.000	0.000	0.000	0.000
74	A	116	THR	0	-0.101	-0.078	77.854	0.000	0.000	0.000	0.000	0.000	0.000
75	A	117	GLY	0	-0.005	-0.010	80.286	0.000	0.000	0.000	0.000	0.000	0.000
76	A	118	ASP	-1	-0.933	-0.960	83.853	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.898	-0.914	80.025	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	120	LYS	1	0.865	0.902	82.328	0.007	0.007	0.000	0.000	0.000	0.000
79	A	121	LEU	0	0.005	0.001	76.169	0.000	0.000	0.000	0.000	0.000	0.000
80	A	122	LYS	1	0.733	0.854	77.219	0.009	0.009	0.000	0.000	0.000	0.000
81	A	123	ASP	-1	-0.841	-0.911	77.776	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	124	GLY	0	0.019	0.033	76.181	0.000	0.000	0.000	0.000	0.000	0.000
83	A	125	GLY	0	-0.043	-0.035	71.817	0.000	0.000	0.000	0.000	0.000	0.000
84	A	126	PHE	0	-0.037	-0.041	67.121	0.000	0.000	0.000	0.000	0.000	0.000
85	A	127	ALA	0	0.011	0.008	68.130	0.000	0.000	0.000	0.000	0.000	0.000
86	A	128	PHE	0	-0.040	-0.034	68.507	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	PRO	0	0.026	0.028	70.390	0.000	0.000	0.000	0.000	0.000	0.000
88	A	130	ASN	0	-0.004	-0.002	73.780	0.000	0.000	0.000	0.000	0.000	0.000
89	A	131	ALA	0	0.017	0.008	74.133	0.000	0.000	0.000	0.000	0.000	0.000
90	A	132	ASN	0	-0.037	-0.021	76.114	0.000	0.000	0.000	0.000	0.000	0.000
91	A	133	ASP	-1	-0.792	-0.872	71.225	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	134	HIS	0	-0.010	0.012	70.701	0.000	0.000	0.000	0.000	0.000	0.000
93	A	135	ILE	0	-0.003	-0.017	67.946	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	SER	0	-0.010	0.005	67.148	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	137	PRO	0	0.023	0.025	67.289	0.000	0.000	0.000	0.000	0.000	0.000
96	A	138	MET	0	-0.045	-0.019	65.245	0.001	0.001	0.000	0.000	0.000	0.000
97	A	139	THR	0	0.051	0.013	64.232	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	140	LEU	0	0.001	-0.009	57.564	0.001	0.001	0.000	0.000	0.000	0.000
99	A	141	ALA	0	0.017	0.009	61.528	0.000	0.000	0.000	0.000	0.000	0.000
100	A	142	ASN	0	0.016	0.024	63.925	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	LEU	0	0.025	0.005	60.278	0.001	0.001	0.000	0.000	0.000	0.000
102	A	144	LYS	1	0.868	0.927	55.102	0.012	0.012	0.000	0.000	0.000	0.000
103	A	145	GLU	-1	-0.798	-0.870	61.541	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	146	ARG	1	0.783	0.855	64.873	0.007	0.007	0.000	0.000	0.000	0.000
105	A	147	TYR	0	-0.031	-0.045	60.942	0.001	0.001	0.000	0.000	0.000	0.000
106	A	148	LYS	1	0.841	0.919	61.035	0.006	0.006	0.000	0.000	0.000	0.000
107	A	149	ASP	-1	-0.871	-0.939	61.255	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	150	ASN	0	-0.038	-0.016	58.221	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	VAL	0	0.045	0.005	54.348	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.814	-0.887	52.021	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	153	MET	0	-0.028	-0.025	53.744	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	154	MET	0	-0.007	0.005	55.652	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	155	LYS	1	0.759	0.872	49.602	0.004	0.004	0.000	0.000	0.000	0.000
114	A	156	LEU	0	-0.069	-0.007	50.599	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	157	ASN	0	0.037	0.023	48.966	0.000	0.000	0.000	0.000	0.000	0.000
116	A	158	ASP	-1	-0.755	-0.864	52.089	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	159	ILE	0	0.043	0.032	51.722	0.001	0.001	0.000	0.000	0.000	0.000
118	A	160	ALA	0	0.001	0.001	51.164	0.001	0.001	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.016	0.012	53.289	0.001	0.001	0.000	0.000	0.000	0.000
120	A	162	CYS	0	-0.069	-0.005	56.501	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.862	0.926	53.477	0.010	0.010	0.000	0.000	0.000	0.000
122	A	164	THR	0	-0.039	-0.048	55.080	0.001	0.001	0.000	0.000	0.000	0.000
123	A	165	HIS	0	0.019	0.022	57.459	0.001	0.001	0.000	0.000	0.000	0.000
124	A	166	ALA	0	0.030	0.021	60.555	0.001	0.001	0.000	0.000	0.000	0.000
125	A	167	ALA	0	-0.020	-0.018	58.530	0.000	0.000	0.000	0.000	0.000	0.000
126	A	168	SER	0	-0.089	-0.048	60.505	0.001	0.001	0.000	0.000	0.000	0.000
127	A	169	PHE	0	0.017	0.002	62.403	0.001	0.001	0.000	0.000	0.000	0.000
128	A	170	VAL	0	-0.035	-0.017	64.637	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	MET	0	-0.016	0.001	66.829	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	ALA	0	0.037	0.010	70.268	0.000	0.000	0.000	0.000	0.000	0.000
131	A	173	GLY	0	0.011	0.009	73.231	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.841	-0.907	73.053	0.000	0.000	0.000	0.000	0.000	0.000
133	A	175	GLN	0	-0.070	-0.039	68.438	0.000	0.000	0.000	0.000	0.000	0.000
134	A	176	ASN	0	-0.069	-0.053	67.727	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	SER	0	0.026	0.023	65.288	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	ASN	0	-0.079	-0.074	60.026	0.000	0.000	0.000	0.000	0.000	0.000
137	A	179	TYR	0	0.015	0.002	61.687	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	180	ARG	1	0.844	0.919	61.236	0.004	0.004	0.000	0.000	0.000	0.000
139	A	181	HIS	0	0.009	0.002	62.955	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	PRO	0	-0.029	0.006	60.440	0.000	0.000	0.000	0.000	0.000	0.000
141	A	183	ALA	0	0.016	-0.006	59.921	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	VAL	0	0.007	-0.003	59.468	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	185	TYR	0	-0.027	-0.042	56.557	0.001	0.001	0.000	0.000	0.000	0.000
144	A	186	ASP	-1	-0.818	-0.908	58.502	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	187	GLU	-1	-0.814	-0.896	52.913	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	188	LYS	1	0.800	0.905	57.637	0.021	0.021	0.000	0.000	0.000	0.000
147	A	189	GLU	-1	-0.897	-0.956	59.749	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	190	LYS	1	0.847	0.937	55.461	0.018	0.018	0.000	0.000	0.000	0.000
149	A	191	THR	0	-0.001	-0.017	60.800	0.001	0.001	0.000	0.000	0.000	0.000
150	A	193	HIS	0	0.054	0.028	62.505	0.001	0.001	0.000	0.000	0.000	0.000
151	A	194	MET	0	0.009	0.009	63.597	0.000	0.000	0.000	0.000	0.000	0.000
152	A	195	LEU	0	-0.020	-0.006	62.574	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	TYR	0	0.023	0.014	66.034	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	LEU	0	-0.016	-0.001	68.333	0.000	0.000	0.000	0.000	0.000	0.000
155	A	198	SER	0	0.026	-0.001	63.838	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	ALA	0	-0.031	-0.008	63.722	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	GLN	0	0.041	-0.001	59.765	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	201	GLU	-1	-0.773	-0.875	63.536	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	202	ASN	0	-0.068	-0.022	65.804	0.001	0.001	0.000	0.000	0.000	0.000
160	A	203	MET	0	0.049	0.015	66.575	0.000	0.000	0.000	0.000	0.000	0.000
161	A	204	GLY	0	0.061	0.031	70.569	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	PRO	0	0.039	0.000	73.456	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	ARG	1	0.892	0.945	76.002	0.008	0.008	0.000	0.000	0.000	0.000
164	A	207	TYR	0	-0.039	-0.009	72.765	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	CYS	0	-0.081	0.012	71.914	0.000	0.000	0.000	0.000	0.000	0.000
166	A	209	SER	0	0.015	-0.002	75.526	0.000	0.000	0.000	0.000	0.000	0.000
167	A	210	PRO	0	0.038	0.018	75.145	0.000	0.000	0.000	0.000	0.000	0.000
168	A	211	ASP	-1	-0.859	-0.924	76.823	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	212	ALA	0	0.059	0.041	79.400	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	GLN	0	0.000	-0.005	80.696	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	ASN	0	-0.004	0.005	82.828	0.000	0.000	0.000	0.000	0.000	0.000
172	A	215	ARG	1	0.844	0.889	78.945	0.010	0.010	0.000	0.000	0.000	0.000
173	A	216	ASP	-1	-0.830	-0.890	81.781	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	217	ALA	0	-0.006	0.015	80.918	0.000	0.000	0.000	0.000	0.000	0.000
175	A	218	VAL	0	0.036	0.009	74.767	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	PHE	0	0.062	0.035	72.727	0.000	0.000	0.000	0.000	0.000	0.000
177	A	221	PHE	0	0.046	0.017	67.178	0.000	0.000	0.000	0.000	0.000	0.000
178	A	222	LYS	1	0.908	0.950	63.776	0.017	0.017	0.000	0.000	0.000	0.000
179	A	223	PRO	0	-0.004	0.009	59.768	0.000	0.000	0.000	0.000	0.000	0.000
180	A	224	ASP	-1	-0.801	-0.872	60.183	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	225	LYS	1	0.792	0.877	52.137	0.024	0.024	0.000	0.000	0.000	0.000
182	A	226	ASP	-1	-0.805	-0.886	58.755	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	227	GLU	-1	-0.877	-0.938	59.509	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	228	SER	0	-0.060	-0.041	60.677	0.000	0.000	0.000	0.000	0.000	0.000
185	A	229	PHE	0	0.004	-0.010	60.015	0.001	0.001	0.000	0.000	0.000	0.000
186	A	230	GLU	-1	-0.785	-0.877	56.548	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	231	ASN	0	-0.027	-0.009	55.914	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	232	LEU	0	-0.001	0.028	57.729	0.001	0.001	0.000	0.000	0.000	0.000
189	A	233	VAL	0	-0.001	-0.005	53.304	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	234	TYR	0	0.038	0.022	55.982	0.001	0.001	0.000	0.000	0.000	0.000
191	A	235	LEU	0	-0.024	-0.025	53.963	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	236	SER	0	0.024	-0.001	54.295	0.001	0.001	0.000	0.000	0.000	0.000
193	A	237	LYS	1	0.904	0.931	55.928	0.006	0.006	0.000	0.000	0.000	0.000
194	A	238	ASN	0	-0.035	-0.011	52.898	0.001	0.001	0.000	0.000	0.000	0.000
195	A	239	VAL	0	-0.064	-0.010	50.657	0.000	0.000	0.000	0.000	0.000	0.000
196	A	240	ARG	1	0.836	0.914	44.180	0.015	0.015	0.000	0.000	0.000	0.000
197	A	241	ASN	0	0.062	0.028	49.054	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	242	ASP	-1	-0.824	-0.907	43.681	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	243	TRP	0	0.056	-0.004	44.270	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	244	ASP	-1	-0.812	-0.879	44.368	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	245	LYS	1	0.814	0.891	39.392	0.021	0.021	0.000	0.000	0.000	0.000
202	A	246	LYS	1	0.826	0.902	39.202	0.014	0.014	0.000	0.000	0.000	0.000
203	A	248	PRO	0	0.012	0.006	43.134	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.728	0.819	44.298	0.026	0.026	0.000	0.000	0.000	0.000
205	A	250	LYS	1	0.884	0.951	42.748	0.035	0.035	0.000	0.000	0.000	0.000
206	A	251	ASN	0	0.000	0.011	43.572	0.000	0.000	0.000	0.000	0.000	0.000
207	A	252	LEU	0	-0.015	-0.014	37.695	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	253	GLY	0	0.071	0.029	40.985	0.000	0.000	0.000	0.000	0.000	0.000
209	A	254	ASN	0	-0.048	-0.024	36.992	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	255	ALA	0	-0.014	-0.003	36.559	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.786	0.906	37.004	0.066	0.066	0.000	0.000	0.000	0.000
212	A	257	PHE	0	-0.004	-0.023	36.729	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	258	GLY	0	0.064	0.029	35.140	0.000	0.000	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.017	-0.021	34.159	0.004	0.004	0.000	0.000	0.000	0.000
215	A	260	TRP	0	0.005	-0.008	24.117	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	261	VAL	0	-0.003	0.003	29.386	0.006	0.006	0.000	0.000	0.000	0.000
217	A	262	ASP	-1	-0.768	-0.852	23.548	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	263	GLY	0	0.073	0.029	22.896	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	264	ASN	0	0.001	-0.021	23.737	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	265	CYS	0	-0.116	-0.020	26.589	0.008	0.008	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.767	-0.881	29.009	-0.100	-0.100	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.808	-0.920	32.748	-0.058	-0.058	0.000	0.000	0.000	0.000
223	A	268	ILE	0	-0.056	-0.021	36.531	0.001	0.001	0.000	0.000	0.000	0.000
224	A	269	PRO	0	-0.007	-0.001	37.898	0.001	0.001	0.000	0.000	0.000	0.000
225	A	270	TYR	0	-0.011	0.005	40.743	0.002	0.002	0.000	0.000	0.000	0.000
226	A	271	VAL	0	-0.006	0.001	43.028	0.001	0.001	0.000	0.000	0.000	0.000
227	A	272	LYS	1	0.860	0.931	45.827	0.026	0.026	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.814	-0.878	48.442	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	274	VAL	0	-0.034	-0.014	49.863	0.002	0.002	0.000	0.000	0.000	0.000
230	A	275	GLU	-1	-0.808	-0.903	52.186	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	276	ALA	0	-0.033	-0.027	52.047	0.001	0.001	0.000	0.000	0.000	0.000
232	A	277	GLU	-1	-0.879	-0.940	53.033	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	278	ASP	-1	-0.783	-0.915	52.423	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	279	LEU	0	-0.017	0.002	47.551	0.000	0.000	0.000	0.000	0.000	0.000
235	A	280	ARG	1	0.802	0.873	50.878	0.025	0.025	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.869	-0.929	54.078	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	282	CYS	0	-0.067	-0.018	48.425	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	283	ASN	0	-0.007	-0.009	49.441	0.002	0.002	0.000	0.000	0.000	0.000
239	A	284	ARG	1	0.891	0.918	51.635	0.022	0.022	0.000	0.000	0.000	0.000
240	A	285	ILE	0	0.000	0.004	52.649	0.001	0.001	0.000	0.000	0.000	0.000
241	A	286	VAL	0	-0.025	-0.012	48.011	0.001	0.001	0.000	0.000	0.000	0.000
242	A	287	PHE	0	-0.003	-0.005	51.440	0.001	0.001	0.000	0.000	0.000	0.000
243	A	288	GLY	0	0.014	0.020	53.637	0.001	0.001	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.012	-0.004	52.783	0.001	0.001	0.000	0.000	0.000	0.000
245	A	290	SER	0	-0.068	-0.039	51.340	0.000	0.000	0.000	0.000	0.000	0.000
246	A	291	ALA	0	-0.021	-0.006	50.875	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	SER	0	0.024	0.009	52.885	0.000	0.000	0.000	0.000	0.000	0.000
248	A	293	ASP	-1	-0.767	-0.858	55.699	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	294	GLN	0	0.013	0.002	58.223	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	PRO	0	-0.028	-0.012	61.284	0.000	0.000	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.003	0.004	61.094	0.000	0.000	0.000	0.000	0.000	0.000
252	A	335	PHE	0	0.025	0.008	59.213	0.000	0.000	0.000	0.000	0.000	0.000
253	A	336	LYS	1	0.764	0.883	55.419	0.007	0.007	0.000	0.000	0.000	0.000
254	A	337	SER	0	0.008	-0.017	52.780	0.000	0.000	0.000	0.000	0.000	0.000
255	A	338	LYS	1	0.887	0.937	49.852	0.009	0.009	0.000	0.000	0.000	0.000
256	A	339	GLY	0	0.089	0.056	48.523	0.000	0.000	0.000	0.000	0.000	0.000
257	A	340	ARG	1	0.779	0.864	46.338	0.012	0.012	0.000	0.000	0.000	0.000
258	A	341	GLY	0	0.067	0.015	48.615	0.001	0.001	0.000	0.000	0.000	0.000
259	A	342	PHE	0	-0.018	-0.013	48.320	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	343	ASN	0	-0.015	-0.015	46.681	0.001	0.001	0.000	0.000	0.000	0.000
261	A	344	TRP	0	-0.042	-0.019	42.403	0.000	0.000	0.000	0.000	0.000	0.000
262	A	345	ALA	0	0.035	0.010	44.914	0.001	0.001	0.000	0.000	0.000	0.000
263	A	346	ASN	0	-0.014	0.010	40.142	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	347	PHE	0	0.050	0.020	43.965	0.000	0.000	0.000	0.000	0.000	0.000
265	A	348	ASP	-1	-0.792	-0.875	44.837	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	349	SER	0	0.002	-0.019	45.364	0.002	0.002	0.000	0.000	0.000	0.000
267	A	350	VAL	0	-0.024	-0.003	45.322	0.001	0.001	0.000	0.000	0.000	0.000
268	A	351	LYS	1	0.822	0.874	44.417	0.049	0.049	0.000	0.000	0.000	0.000
269	A	352	LYS	1	0.859	0.962	49.535	0.039	0.039	0.000	0.000	0.000	0.000
270	A	353	LYS	1	0.840	0.917	49.033	0.036	0.036	0.000	0.000	0.000	0.000
271	A	355	TYR	0	-0.023	-0.035	44.911	0.000	0.000	0.000	0.000	0.000	0.000
272	A	356	ILE	0	0.027	0.006	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	357	PHE	0	-0.007	-0.019	41.329	0.000	0.000	0.000	0.000	0.000	0.000
274	A	358	ASN	0	0.008	-0.007	45.871	0.000	0.000	0.000	0.000	0.000	0.000
275	A	359	THR	0	-0.013	0.000	40.619	0.002	0.002	0.000	0.000	0.000	0.000
276	A	360	LYS	1	0.896	0.939	36.811	0.026	0.026	0.000	0.000	0.000	0.000
277	A	361	PRO	0	0.013	0.024	37.474	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	362	THR	0	-0.012	-0.025	32.776	0.000	0.000	0.000	0.000	0.000	0.000
279	A	364	LEU	0	0.022	0.025	32.313	0.005	0.005	0.000	0.000	0.000	0.000
280	A	365	ILE	0	0.022	0.011	31.985	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	366	ASN	0	-0.035	-0.001	31.953	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	367	ASP	-1	-0.762	-0.891	33.865	-0.069	-0.069	0.000	0.000	0.000	0.000
283	A	368	LYS	1	0.884	0.928	36.873	0.076	0.076	0.000	0.000	0.000	0.000
284	A	369	ASN	0	0.003	0.021	39.320	0.001	0.001	0.000	0.000	0.000	0.000
285	A	370	PHE	0	-0.019	0.001	40.237	0.003	0.003	0.000	0.000	0.000	0.000
286	A	371	ILE	0	0.005	0.001	41.579	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	372	ALA	0	0.014	0.031	40.079	0.002	0.002	0.000	0.000	0.000	0.000
288	A	373	THR	0	-0.022	-0.037	42.208	0.002	0.002	0.000	0.000	0.000	0.000
289	A	374	THR	0	0.003	-0.020	43.820	0.000	0.000	0.000	0.000	0.000	0.000
290	A	375	ALA	0	0.026	0.027	46.709	0.001	0.001	0.000	0.000	0.000	0.000
291	A	376	LEU	0	-0.008	-0.010	46.528	0.001	0.001	0.000	0.000	0.000	0.000
292	A	377	SER	0	-0.034	-0.012	46.058	0.000	0.000	0.000	0.000	0.000	0.000
293	A	378	HIS	0	0.086	0.040	48.357	0.000	0.000	0.000	0.000	0.000	0.000
294	A	379	PRO	0	0.000	0.011	50.132	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	380	GLN	0	-0.018	-0.019	51.243	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	381	GLU	-1	-0.808	-0.869	47.369	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	382	VAL	0	-0.011	-0.005	43.632	0.000	0.000	0.000	0.000	0.000	0.000
298	A	383	ASP	-1	-0.868	-0.940	40.319	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	384	LEU	0	-0.013	-0.016	39.965	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	385	GLU	-1	-0.937	-0.953	34.602	-0.064	-0.064	0.000	0.000	0.000	0.000
301	A	386	PHE	0	0.011	-0.007	30.479	0.000	0.000	0.000	0.000	0.000	0.000
302	A	387	PRO	0	0.028	0.023	30.168	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	388	CYS	0	-0.097	-0.069	28.764	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	389	SER	0	-0.020	-0.017	24.900	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	390	ILE	0	-0.026	-0.006	24.078	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	391	TYR	0	0.012	0.011	22.406	0.003	0.003	0.000	0.000	0.000	0.000
307	A	392	LYS	1	0.879	0.935	19.880	0.137	0.137	0.000	0.000	0.000	0.000
308	A	393	ASP	-1	-0.778	-0.870	19.225	-0.126	-0.126	0.000	0.000	0.000	0.000
309	A	394	GLU	-1	-0.802	-0.888	19.822	-0.090	-0.090	0.000	0.000	0.000	0.000
310	A	395	ILE	0	-0.026	-0.013	15.048	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	396	GLU	-1	-0.849	-0.924	15.133	-0.191	-0.191	0.000	0.000	0.000	0.000
312	A	397	ARG	1	0.750	0.861	15.475	0.084	0.084	0.000	0.000	0.000	0.000
313	A	398	GLU	-1	-0.800	-0.876	14.480	-0.076	-0.076	0.000	0.000	0.000	0.000
314	A	399	ILE	0	-0.009	0.005	10.006	0.003	0.003	0.000	0.000	0.000	0.000
315	A	400	LYS	1	0.909	0.969	10.990	0.097	0.097	0.000	0.000	0.000	0.000
316	A	401	LYS	1	0.795	0.878	10.325	0.180	0.180	0.000	0.000	0.000	0.000
317	A	414	GLU	-1	-0.921	-0.968	2.351	-1.639	-0.571	1.531	-0.807	-1.791	-0.001
318	A	415	ARG	1	0.827	0.874	2.370	-3.086	-1.418	2.772	-2.455	-1.984	-0.026
319	A	416	ILE	0	0.058	0.029	4.250	0.031	0.198	0.000	-0.020	-0.147	0.000
320	A	417	VAL	0	-0.019	-0.011	7.438	-0.076	-0.076	0.000	0.000	0.000	0.000
321	A	418	LEU	0	0.044	0.034	10.533	0.062	0.062	0.000	0.000	0.000	0.000
322	A	419	PRO	0	0.036	0.015	13.018	0.039	0.039	0.000	0.000	0.000	0.000
323	A	420	ARG	1	0.715	0.827	16.882	0.102	0.102	0.000	0.000	0.000	0.000
324	A	421	ILE	0	-0.047	-0.015	18.791	0.025	0.025	0.000	0.000	0.000	0.000
325	A	422	PHE	0	-0.018	-0.021	18.420	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	423	ILE	0	0.004	0.023	21.232	0.001	0.001	0.000	0.000	0.000	0.000
327	A	424	SER	0	-0.003	-0.011	20.008	0.006	0.006	0.000	0.000	0.000	0.000
328	A	425	ASN	0	0.014	0.009	22.602	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	426	ASP	-1	-0.860	-0.896	18.297	-0.256	-0.256	0.000	0.000	0.000	0.000
330	A	427	LYS	1	0.827	0.869	19.617	0.228	0.228	0.000	0.000	0.000	0.000
331	A	428	GLU	-1	-0.792	-0.878	15.650	-0.293	-0.293	0.000	0.000	0.000	0.000
332	A	429	SER	0	-0.092	-0.061	14.872	-0.043	-0.043	0.000	0.000	0.000	0.000
333	A	430	ILE	0	-0.045	-0.004	15.152	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	431	LYS	1	0.888	0.936	9.942	0.621	0.621	0.000	0.000	0.000	0.000
335	A	432	CYS	0	-0.084	0.000	14.224	-0.027	-0.027	0.000	0.000	0.000	0.000
336	A	433	PRO	0	0.000	-0.005	16.568	-0.029	-0.029	0.000	0.000	0.000	0.000
337	A	434	CYS	0	-0.091	-0.027	17.606	0.021	0.021	0.000	0.000	0.000	0.000
338	A	435	GLU	-1	-0.776	-0.891	20.396	-0.239	-0.239	0.000	0.000	0.000	0.000
339	A	436	PRO	0	-0.050	-0.022	20.411	0.017	0.017	0.000	0.000	0.000	0.000
340	A	437	GLU	-1	-0.867	-0.917	23.212	-0.107	-0.107	0.000	0.000	0.000	0.000
341	A	438	ARG	1	0.882	0.935	27.034	0.111	0.111	0.000	0.000	0.000	0.000
342	A	439	ILE	0	0.025	0.011	28.387	0.009	0.009	0.000	0.000	0.000	0.000
343	A	440	SER	0	0.010	0.006	30.925	0.003	0.003	0.000	0.000	0.000	0.000
344	A	441	GLN	0	-0.024	-0.029	34.068	0.003	0.003	0.000	0.000	0.000	0.000
345	A	442	SER	0	-0.031	-0.010	30.849	0.002	0.002	0.000	0.000	0.000	0.000
346	A	443	THR	0	0.052	0.017	32.801	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	445	ASN	0	-0.025	-0.007	28.575	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	446	PHE	0	-0.003	-0.008	26.000	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	447	TYR	0	0.025	0.005	23.401	0.006	0.006	0.000	0.000	0.000	0.000
350	A	448	VAL	0	0.031	0.003	24.151	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	450	ASN	0	0.030	-0.010	22.424	0.001	0.001	0.000	0.000	0.000	0.000
352	A	452	VAL	0	0.027	0.001	19.334	-0.026	-0.026	0.000	0.000	0.000	0.000
353	A	453	GLU	-1	-0.764	-0.853	20.493	-0.111	-0.111	0.000	0.000	0.000	0.000
354	A	454	LYS	1	0.824	0.912	22.353	0.116	0.116	0.000	0.000	0.000	0.000
355	A	455	ARG	1	0.843	0.882	20.177	0.093	0.093	0.000	0.000	0.000	0.000
356	A	456	ALA	0	-0.056	-0.023	25.951	0.011	0.011	0.000	0.000	0.000	0.000
357	A	457	GLU	-1	-0.828	-0.910	29.102	-0.053	-0.053	0.000	0.000	0.000	0.000
358	A	458	ILE	0	-0.023	-0.021	32.400	0.002	0.002	0.000	0.000	0.000	0.000
359	A	459	LYS	1	0.847	0.930	35.809	0.041	0.041	0.000	0.000	0.000	0.000
360	A	460	GLU	-1	-0.840	-0.938	39.202	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	461	ASN	0	-0.054	-0.031	41.489	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	462	ASN	0	-0.033	-0.030	39.963	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	463	GLN	0	0.004	0.020	37.349	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	464	VAL	0	0.018	0.006	31.741	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	465	VAL	0	-0.047	-0.022	33.305	0.005	0.005	0.000	0.000	0.000	0.000
366	A	466	ILE	0	0.007	0.001	27.723	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	467	LYS	1	0.863	0.946	27.756	0.083	0.083	0.000	0.000	0.000	0.000
368	A	468	GLU	-1	-0.796	-0.895	30.601	-0.024	-0.024	0.000	0.000	0.000	0.000
369	A	469	GLU	-1	-0.855	-0.931	27.838	-0.056	-0.056	0.000	0.000	0.000	0.000
370	A	470	PHE	0	-0.008	-0.010	23.085	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	471	ARG	1	0.802	0.882	27.109	0.032	0.032	0.000	0.000	0.000	0.000
372	A	472	ASP	-1	-0.876	-0.924	28.613	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	473	TYR	0	-0.051	-0.010	19.208	0.000	0.000	0.000	0.000	0.000	0.000
374	A	474	TYR	0	-0.116	-0.075	21.848	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:PRO)