FMO DATABASE

FMODB ID: QYK5Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6422135.857728
FMO2-HF: Nuclear repulsion	6264132.827709
FMO2-HF: Total energy	-158003.030019
FMO2-MP2: Total energy	-158451.891254

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.
-5.017	-0.116	2.873	-3.611	-4.161	-0.019

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 : 0.005 / q_NPA : -0.018

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	0.016	0.013	3.839	-0.594	1.193	-0.025	-0.871	-0.890	0.002
4	A	46	GLU	-1	-0.812	-0.865	6.865	0.104	0.104	0.000	0.000	0.000	0.000
5	A	47	ARG	1	0.816	0.904	10.319	0.343	0.343	0.000	0.000	0.000	0.000
6	A	48	SER	0	0.041	0.013	13.854	0.057	0.057	0.000	0.000	0.000	0.000
7	A	49	THR	0	0.025	0.002	15.391	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.903	0.974	18.259	0.052	0.052	0.000	0.000	0.000	0.000
9	A	51	MET	0	0.009	0.008	20.221	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	52	SER	0	-0.028	-0.018	23.110	0.011	0.011	0.000	0.000	0.000	0.000
11	A	53	ASN	0	0.014	-0.017	24.611	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	54	PRO	0	0.025	0.028	23.986	0.009	0.009	0.000	0.000	0.000	0.000
13	A	55	TRP	0	0.054	0.018	25.945	0.008	0.008	0.000	0.000	0.000	0.000
14	A	56	LYS	1	0.830	0.905	29.154	0.023	0.023	0.000	0.000	0.000	0.000
15	A	57	ALA	0	0.003	-0.011	30.307	0.004	0.004	0.000	0.000	0.000	0.000
16	A	58	PHE	0	0.029	0.011	31.786	0.003	0.003	0.000	0.000	0.000	0.000
17	A	59	MET	0	-0.004	-0.002	33.425	0.002	0.002	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.769	-0.825	35.492	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	61	LYS	1	0.892	0.948	37.177	0.032	0.032	0.000	0.000	0.000	0.000
20	A	62	TYR	0	0.050	0.025	37.906	0.001	0.001	0.000	0.000	0.000	0.000
21	A	63	ASP	-1	-0.784	-0.869	38.862	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	64	ILE	0	0.014	-0.007	40.923	0.003	0.003	0.000	0.000	0.000	0.000
23	A	65	GLU	-1	-0.818	-0.881	43.883	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	66	ARG	1	0.796	0.884	36.853	0.015	0.015	0.000	0.000	0.000	0.000
25	A	67	THR	0	-0.048	-0.026	42.285	0.003	0.003	0.000	0.000	0.000	0.000
26	A	68	HIS	0	0.018	0.024	44.157	0.001	0.001	0.000	0.000	0.000	0.000
27	A	69	SER	0	-0.004	-0.010	46.434	0.002	0.002	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.036	-0.044	48.624	0.002	0.002	0.000	0.000	0.000	0.000
29	A	71	GLY	0	-0.003	0.016	51.477	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	72	VAL	0	-0.030	-0.031	50.350	0.000	0.000	0.000	0.000	0.000	0.000
31	A	73	ARG	1	0.850	0.909	53.703	0.016	0.016	0.000	0.000	0.000	0.000
32	A	74	VAL	0	0.001	-0.008	56.633	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	ASP	-1	-0.780	-0.856	55.766	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	76	LEU	0	-0.001	-0.019	57.482	0.001	0.001	0.000	0.000	0.000	0.000
35	A	77	GLY	0	0.081	0.042	55.814	0.001	0.001	0.000	0.000	0.000	0.000
36	A	78	GLU	-1	-0.819	-0.870	56.554	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	79	ASP	-1	-0.855	-0.921	58.533	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	80	ALA	0	0.004	0.003	61.477	0.000	0.000	0.000	0.000	0.000	0.000
39	A	81	GLU	-1	-0.838	-0.935	64.201	0.000	0.000	0.000	0.000	0.000	0.000
40	A	82	VAL	0	-0.021	-0.020	67.349	0.000	0.000	0.000	0.000	0.000	0.000
41	A	83	GLU	-1	-0.860	-0.933	70.242	0.000	0.000	0.000	0.000	0.000	0.000
42	A	84	ASN	0	-0.078	-0.041	71.693	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	ALA	0	0.012	0.032	71.751	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	LYS	1	0.872	0.947	66.008	0.000	0.000	0.000	0.000	0.000	0.000
45	A	87	TYR	0	-0.002	0.003	66.708	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	88	ARG	1	0.801	0.893	59.680	0.007	0.007	0.000	0.000	0.000	0.000
47	A	89	ILE	0	0.028	0.015	60.399	0.000	0.000	0.000	0.000	0.000	0.000
48	A	90	PRO	0	-0.064	-0.025	58.257	0.000	0.000	0.000	0.000	0.000	0.000
49	A	91	ALA	0	-0.035	-0.029	55.002	0.001	0.001	0.000	0.000	0.000	0.000
50	A	92	GLY	0	0.003	-0.007	51.901	0.000	0.000	0.000	0.000	0.000	0.000
51	A	93	ARG	1	0.859	0.908	48.045	0.006	0.006	0.000	0.000	0.000	0.000
52	A	94	CYS	0	-0.036	-0.005	42.132	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	PRO	0	0.011	0.013	49.025	0.001	0.001	0.000	0.000	0.000	0.000
54	A	96	VAL	0	-0.026	-0.005	50.763	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	97	PHE	0	-0.016	-0.018	49.027	0.001	0.001	0.000	0.000	0.000	0.000
56	A	98	GLY	0	0.037	0.010	53.258	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	99	LYS	1	0.750	0.902	56.104	0.014	0.014	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.024	-0.001	57.958	0.001	0.001	0.000	0.000	0.000	0.000
59	A	101	ILE	0	-0.085	-0.037	61.740	0.000	0.000	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.032	0.015	64.381	0.000	0.000	0.000	0.000	0.000	0.000
61	A	103	ILE	0	-0.025	-0.016	66.919	0.000	0.000	0.000	0.000	0.000	0.000
62	A	104	GLU	-1	-0.895	-0.970	70.574	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	105	ASN	0	-0.115	-0.062	72.217	0.000	0.000	0.000	0.000	0.000	0.000
64	A	106	SER	0	0.013	0.006	73.672	0.001	0.001	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.879	-0.929	73.404	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	108	VAL	0	-0.054	-0.011	73.574	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	SER	0	0.007	0.000	67.925	0.000	0.000	0.000	0.000	0.000	0.000
68	A	110	PHE	0	0.062	0.020	62.747	0.001	0.001	0.000	0.000	0.000	0.000
69	A	111	LEU	0	-0.001	0.004	64.149	0.001	0.001	0.000	0.000	0.000	0.000
70	A	112	ARG	1	0.890	0.953	68.240	0.012	0.012	0.000	0.000	0.000	0.000
71	A	113	PRO	0	0.049	0.008	71.826	0.000	0.000	0.000	0.000	0.000	0.000
72	A	114	VAL	0	-0.021	0.008	72.189	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ALA	0	0.026	0.023	74.672	0.000	0.000	0.000	0.000	0.000	0.000
74	A	116	THR	0	-0.109	-0.076	78.048	0.000	0.000	0.000	0.000	0.000	0.000
75	A	117	GLY	0	0.004	-0.019	80.444	0.000	0.000	0.000	0.000	0.000	0.000
76	A	118	ASP	-1	-0.925	-0.950	83.998	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.911	-0.919	80.276	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	120	LYS	1	0.871	0.908	82.636	0.007	0.007	0.000	0.000	0.000	0.000
79	A	121	LEU	0	0.013	0.000	76.118	0.000	0.000	0.000	0.000	0.000	0.000
80	A	122	LYS	1	0.810	0.902	77.366	0.009	0.009	0.000	0.000	0.000	0.000
81	A	123	ASP	-1	-0.873	-0.933	77.928	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	124	GLY	0	0.013	0.033	76.243	0.000	0.000	0.000	0.000	0.000	0.000
83	A	125	GLY	0	-0.055	-0.032	71.865	0.000	0.000	0.000	0.000	0.000	0.000
84	A	126	PHE	0	-0.032	-0.047	67.317	0.000	0.000	0.000	0.000	0.000	0.000
85	A	127	ALA	0	-0.001	0.010	68.593	0.000	0.000	0.000	0.000	0.000	0.000
86	A	128	PHE	0	-0.019	-0.026	69.017	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	PRO	0	0.020	0.031	70.890	0.000	0.000	0.000	0.000	0.000	0.000
88	A	130	ASN	0	0.003	-0.005	74.172	0.000	0.000	0.000	0.000	0.000	0.000
89	A	131	ALA	0	0.007	0.004	74.367	0.000	0.000	0.000	0.000	0.000	0.000
90	A	132	ASN	0	-0.033	-0.021	76.481	0.000	0.000	0.000	0.000	0.000	0.000
91	A	133	ASP	-1	-0.805	-0.864	71.829	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	134	HIS	0	0.001	0.005	71.216	0.000	0.000	0.000	0.000	0.000	0.000
93	A	135	ILE	0	0.001	-0.010	68.534	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	SER	0	0.003	0.001	67.756	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	137	PRO	0	0.010	0.020	67.864	0.000	0.000	0.000	0.000	0.000	0.000
96	A	138	MET	0	-0.028	-0.013	65.824	0.001	0.001	0.000	0.000	0.000	0.000
97	A	139	THR	0	0.040	0.017	64.756	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	140	LEU	0	0.008	-0.004	58.092	0.001	0.001	0.000	0.000	0.000	0.000
99	A	141	ALA	0	0.023	0.004	62.173	0.001	0.001	0.000	0.000	0.000	0.000
100	A	142	ASN	0	0.026	0.029	64.324	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	LEU	0	0.026	0.011	60.742	0.001	0.001	0.000	0.000	0.000	0.000
102	A	144	LYS	1	0.902	0.943	55.838	0.010	0.010	0.000	0.000	0.000	0.000
103	A	145	GLU	-1	-0.816	-0.880	62.250	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	146	ARG	1	0.802	0.869	65.194	0.005	0.005	0.000	0.000	0.000	0.000
105	A	147	TYR	0	-0.047	-0.058	61.101	0.001	0.001	0.000	0.000	0.000	0.000
106	A	148	LYS	1	0.848	0.920	61.232	0.005	0.005	0.000	0.000	0.000	0.000
107	A	149	ASP	-1	-0.880	-0.938	61.996	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	150	ASN	0	-0.060	-0.029	58.622	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	VAL	0	0.067	0.016	54.759	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.814	-0.899	52.211	0.000	0.000	0.000	0.000	0.000	0.000
111	A	153	MET	0	-0.036	-0.020	53.910	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	154	MET	0	-0.023	0.004	55.660	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	155	LYS	1	0.781	0.883	49.699	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	156	LEU	0	-0.072	-0.014	50.633	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	157	ASN	0	0.022	0.028	48.893	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	158	ASP	-1	-0.775	-0.907	52.196	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	159	ILE	0	0.040	0.024	52.101	0.001	0.001	0.000	0.000	0.000	0.000
118	A	160	ALA	0	-0.013	-0.005	51.605	0.001	0.001	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.013	0.009	53.746	0.001	0.001	0.000	0.000	0.000	0.000
120	A	162	CYS	0	-0.089	-0.010	56.888	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.894	0.942	53.665	0.007	0.007	0.000	0.000	0.000	0.000
122	A	164	THR	0	-0.052	-0.053	55.744	0.001	0.001	0.000	0.000	0.000	0.000
123	A	165	HIS	0	0.021	0.022	58.136	0.001	0.001	0.000	0.000	0.000	0.000
124	A	166	ALA	0	0.027	0.022	61.213	0.001	0.001	0.000	0.000	0.000	0.000
125	A	167	ALA	0	-0.024	-0.018	59.001	0.000	0.000	0.000	0.000	0.000	0.000
126	A	168	SER	0	-0.091	-0.051	60.963	0.001	0.001	0.000	0.000	0.000	0.000
127	A	169	PHE	0	0.003	0.001	62.749	0.001	0.001	0.000	0.000	0.000	0.000
128	A	170	VAL	0	-0.042	-0.017	64.730	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	MET	0	0.007	0.003	67.149	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	ALA	0	0.029	0.003	70.453	0.000	0.000	0.000	0.000	0.000	0.000
131	A	173	GLY	0	-0.001	0.008	73.247	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.846	-0.921	73.201	0.002	0.002	0.000	0.000	0.000	0.000
133	A	175	GLN	0	0.002	0.034	68.273	0.000	0.000	0.000	0.000	0.000	0.000
134	A	176	ASN	0	-0.069	-0.051	67.332	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	SER	0	-0.012	-0.011	65.571	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	ASN	0	-0.047	-0.052	59.956	0.000	0.000	0.000	0.000	0.000	0.000
137	A	179	TYR	0	0.017	-0.010	61.731	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	180	ARG	1	0.837	0.925	61.181	0.001	0.001	0.000	0.000	0.000	0.000
139	A	181	HIS	0	0.010	0.014	63.372	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	PRO	0	-0.040	-0.003	60.591	0.000	0.000	0.000	0.000	0.000	0.000
141	A	183	ALA	0	0.027	0.003	59.982	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	VAL	0	-0.001	-0.007	60.079	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	185	TYR	0	-0.016	-0.028	56.611	0.001	0.001	0.000	0.000	0.000	0.000
144	A	186	ASP	-1	-0.843	-0.927	58.857	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	187	GLU	-1	-0.789	-0.890	53.285	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	188	LYS	1	0.889	0.957	58.003	0.020	0.020	0.000	0.000	0.000	0.000
147	A	189	GLU	-1	-0.897	-0.961	60.154	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	190	LYS	1	0.854	0.950	56.255	0.016	0.016	0.000	0.000	0.000	0.000
149	A	191	THR	0	-0.013	-0.010	61.337	0.001	0.001	0.000	0.000	0.000	0.000
150	A	193	HIS	0	0.036	0.012	62.943	0.001	0.001	0.000	0.000	0.000	0.000
151	A	194	MET	0	0.008	0.020	63.931	0.000	0.000	0.000	0.000	0.000	0.000
152	A	195	LEU	0	-0.013	-0.013	63.164	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	TYR	0	0.026	0.014	66.369	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	LEU	0	-0.021	-0.007	68.458	0.000	0.000	0.000	0.000	0.000	0.000
155	A	198	SER	0	0.050	0.011	63.864	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	199	ALA	0	-0.029	-0.006	63.799	0.000	0.000	0.000	0.000	0.000	0.000
157	A	200	GLN	0	0.026	-0.008	59.853	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	201	GLU	-1	-0.780	-0.879	63.523	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	202	ASN	0	-0.080	-0.017	65.797	0.001	0.001	0.000	0.000	0.000	0.000
160	A	203	MET	0	0.079	0.037	66.352	0.000	0.000	0.000	0.000	0.000	0.000
161	A	204	GLY	0	0.042	0.011	70.500	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	PRO	0	0.050	0.014	73.260	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	ARG	1	0.911	0.959	75.717	0.007	0.007	0.000	0.000	0.000	0.000
164	A	207	TYR	0	-0.052	-0.023	72.696	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	CYS	0	-0.054	0.004	71.902	0.000	0.000	0.000	0.000	0.000	0.000
166	A	209	SER	0	0.027	0.014	76.043	0.000	0.000	0.000	0.000	0.000	0.000
167	A	210	PRO	0	0.022	0.011	74.971	0.000	0.000	0.000	0.000	0.000	0.000
168	A	211	ASP	-1	-0.847	-0.928	76.736	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	212	ALA	0	0.035	0.015	79.319	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	GLN	0	-0.020	-0.013	80.852	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	ASN	0	-0.054	-0.023	82.591	0.001	0.001	0.000	0.000	0.000	0.000
172	A	215	ARG	1	0.865	0.903	78.877	0.009	0.009	0.000	0.000	0.000	0.000
173	A	216	ASP	-1	-0.841	-0.891	82.458	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	217	ALA	0	0.002	0.021	80.932	0.000	0.000	0.000	0.000	0.000	0.000
175	A	218	VAL	0	0.024	0.001	74.899	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	PHE	0	0.036	0.023	72.672	0.000	0.000	0.000	0.000	0.000	0.000
177	A	221	PHE	0	0.044	0.015	67.164	0.000	0.000	0.000	0.000	0.000	0.000
178	A	222	LYS	1	0.910	0.951	63.768	0.017	0.017	0.000	0.000	0.000	0.000
179	A	223	PRO	0	-0.009	0.013	59.980	0.000	0.000	0.000	0.000	0.000	0.000
180	A	224	ASP	-1	-0.794	-0.873	59.929	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	225	LYS	1	0.826	0.916	52.033	0.023	0.023	0.000	0.000	0.000	0.000
182	A	226	ASP	-1	-0.834	-0.896	58.591	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	227	GLU	-1	-0.865	-0.932	59.634	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	228	SER	0	-0.056	-0.039	60.667	0.000	0.000	0.000	0.000	0.000	0.000
185	A	229	PHE	0	0.007	-0.013	60.208	0.001	0.001	0.000	0.000	0.000	0.000
186	A	230	GLU	-1	-0.818	-0.887	56.499	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	231	ASN	0	-0.069	-0.039	55.997	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	232	LEU	0	0.002	0.026	57.784	0.001	0.001	0.000	0.000	0.000	0.000
189	A	233	VAL	0	0.002	-0.001	53.715	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	234	TYR	0	0.033	0.018	56.398	0.001	0.001	0.000	0.000	0.000	0.000
191	A	235	LEU	0	-0.029	-0.027	54.288	0.000	0.000	0.000	0.000	0.000	0.000
192	A	236	SER	0	0.014	0.012	54.437	0.001	0.001	0.000	0.000	0.000	0.000
193	A	237	LYS	1	0.884	0.909	56.364	0.002	0.002	0.000	0.000	0.000	0.000
194	A	238	ASN	0	-0.040	-0.011	52.858	0.001	0.001	0.000	0.000	0.000	0.000
195	A	239	VAL	0	-0.034	0.007	50.800	0.000	0.000	0.000	0.000	0.000	0.000
196	A	240	ARG	1	0.820	0.906	44.205	0.011	0.011	0.000	0.000	0.000	0.000
197	A	241	ASN	0	0.083	0.025	49.061	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	242	ASP	-1	-0.826	-0.897	43.629	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	243	TRP	0	0.048	-0.009	44.622	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	244	ASP	-1	-0.828	-0.904	44.755	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	245	LYS	1	0.842	0.914	39.736	0.019	0.019	0.000	0.000	0.000	0.000
202	A	246	LYS	1	0.827	0.899	39.344	0.009	0.009	0.000	0.000	0.000	0.000
203	A	248	PRO	0	-0.020	-0.002	43.470	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.756	0.834	44.450	0.025	0.025	0.000	0.000	0.000	0.000
205	A	250	LYS	1	0.885	0.950	43.135	0.033	0.033	0.000	0.000	0.000	0.000
206	A	251	ASN	0	-0.003	0.008	43.615	0.000	0.000	0.000	0.000	0.000	0.000
207	A	252	LEU	0	-0.007	-0.003	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	253	GLY	0	0.059	0.026	40.788	0.000	0.000	0.000	0.000	0.000	0.000
209	A	254	ASN	0	-0.057	-0.037	36.946	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	255	ALA	0	-0.009	-0.011	36.404	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.787	0.909	37.027	0.069	0.069	0.000	0.000	0.000	0.000
212	A	257	PHE	0	-0.007	-0.026	36.775	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	258	GLY	0	0.073	0.036	35.065	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.015	-0.022	34.171	0.005	0.005	0.000	0.000	0.000	0.000
215	A	260	TRP	0	-0.006	0.001	24.032	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	261	VAL	0	0.027	0.010	29.304	0.007	0.007	0.000	0.000	0.000	0.000
217	A	262	ASP	-1	-0.761	-0.853	23.574	-0.118	-0.118	0.000	0.000	0.000	0.000
218	A	263	GLY	0	0.096	0.043	23.083	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	264	ASN	0	-0.020	-0.029	23.909	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	265	CYS	0	-0.110	-0.017	26.771	0.009	0.009	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.819	-0.906	29.389	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	267	GLU	-1	-0.804	-0.915	32.837	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	268	ILE	0	-0.050	-0.017	36.609	0.001	0.001	0.000	0.000	0.000	0.000
224	A	269	PRO	0	0.002	0.001	38.075	0.001	0.001	0.000	0.000	0.000	0.000
225	A	270	TYR	0	-0.009	-0.004	40.882	0.002	0.002	0.000	0.000	0.000	0.000
226	A	271	VAL	0	0.001	0.003	43.111	0.001	0.001	0.000	0.000	0.000	0.000
227	A	272	LYS	1	0.869	0.937	45.912	0.025	0.025	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.822	-0.891	48.743	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	274	VAL	0	-0.045	-0.030	50.087	0.002	0.002	0.000	0.000	0.000	0.000
230	A	275	GLU	-1	-0.821	-0.895	52.128	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	276	ALA	0	-0.046	-0.035	51.899	0.001	0.001	0.000	0.000	0.000	0.000
232	A	277	GLU	-1	-0.896	-0.951	53.009	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	278	ASP	-1	-0.802	-0.928	52.366	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	279	LEU	0	-0.006	0.001	47.388	0.000	0.000	0.000	0.000	0.000	0.000
235	A	280	ARG	1	0.786	0.864	50.676	0.026	0.026	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.855	-0.920	53.766	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	282	CYS	0	-0.085	-0.025	48.209	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	283	ASN	0	-0.008	-0.016	49.253	0.002	0.002	0.000	0.000	0.000	0.000
239	A	284	ARG	1	0.879	0.914	51.493	0.022	0.022	0.000	0.000	0.000	0.000
240	A	285	ILE	0	0.004	0.004	52.702	0.001	0.001	0.000	0.000	0.000	0.000
241	A	286	VAL	0	-0.017	-0.012	48.117	0.001	0.001	0.000	0.000	0.000	0.000
242	A	287	PHE	0	0.004	0.007	51.494	0.001	0.001	0.000	0.000	0.000	0.000
243	A	288	GLY	0	0.004	0.017	53.618	0.001	0.001	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.031	-0.020	52.694	0.001	0.001	0.000	0.000	0.000	0.000
245	A	290	SER	0	-0.061	-0.034	51.447	0.001	0.001	0.000	0.000	0.000	0.000
246	A	291	ALA	0	-0.024	-0.009	50.742	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	SER	0	0.033	0.022	52.790	0.000	0.000	0.000	0.000	0.000	0.000
248	A	293	ASP	-1	-0.754	-0.852	55.707	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	294	GLN	0	0.005	-0.004	58.256	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	PRO	0	-0.040	-0.016	61.320	0.000	0.000	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.001	0.006	61.215	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	335	PHE	0	0.024	0.002	59.157	0.000	0.000	0.000	0.000	0.000	0.000
253	A	336	LYS	1	0.798	0.898	55.263	0.003	0.003	0.000	0.000	0.000	0.000
254	A	337	SER	0	-0.011	-0.024	52.695	0.000	0.000	0.000	0.000	0.000	0.000
255	A	338	LYS	1	0.916	0.944	49.648	0.005	0.005	0.000	0.000	0.000	0.000
256	A	339	GLY	0	0.075	0.047	48.648	0.000	0.000	0.000	0.000	0.000	0.000
257	A	340	ARG	1	0.798	0.903	46.737	0.008	0.008	0.000	0.000	0.000	0.000
258	A	341	GLY	0	0.065	0.004	48.153	0.001	0.001	0.000	0.000	0.000	0.000
259	A	342	PHE	0	-0.018	-0.012	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	343	ASN	0	-0.013	-0.009	46.441	0.001	0.001	0.000	0.000	0.000	0.000
261	A	344	TRP	0	-0.062	-0.031	42.347	0.001	0.001	0.000	0.000	0.000	0.000
262	A	345	ALA	0	0.035	0.003	45.005	0.001	0.001	0.000	0.000	0.000	0.000
263	A	346	ASN	0	-0.014	0.016	40.057	0.000	0.000	0.000	0.000	0.000	0.000
264	A	347	PHE	0	0.052	0.014	43.934	0.001	0.001	0.000	0.000	0.000	0.000
265	A	348	ASP	-1	-0.770	-0.855	44.686	-0.053	-0.053	0.000	0.000	0.000	0.000
266	A	349	SER	0	0.002	-0.019	45.102	0.002	0.002	0.000	0.000	0.000	0.000
267	A	350	VAL	0	-0.048	-0.023	45.166	0.001	0.001	0.000	0.000	0.000	0.000
268	A	351	LYS	1	0.857	0.900	44.233	0.053	0.053	0.000	0.000	0.000	0.000
269	A	352	LYS	1	0.876	0.972	49.272	0.041	0.041	0.000	0.000	0.000	0.000
270	A	353	LYS	1	0.853	0.928	48.793	0.038	0.038	0.000	0.000	0.000	0.000
271	A	355	TYR	0	-0.041	-0.044	44.929	0.000	0.000	0.000	0.000	0.000	0.000
272	A	356	ILE	0	0.028	0.012	45.812	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	357	PHE	0	-0.012	-0.019	41.329	0.000	0.000	0.000	0.000	0.000	0.000
274	A	358	ASN	0	0.001	-0.010	45.950	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	359	THR	0	-0.013	0.012	40.362	0.003	0.003	0.000	0.000	0.000	0.000
276	A	360	LYS	1	0.871	0.920	36.736	0.021	0.021	0.000	0.000	0.000	0.000
277	A	361	PRO	0	0.035	0.037	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	362	THR	0	-0.030	-0.036	32.768	0.000	0.000	0.000	0.000	0.000	0.000
279	A	364	LEU	0	0.011	0.023	32.297	0.005	0.005	0.000	0.000	0.000	0.000
280	A	365	ILE	0	0.022	0.006	32.049	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	366	ASN	0	-0.014	0.000	31.785	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	367	ASP	-1	-0.757	-0.890	33.703	-0.074	-0.074	0.000	0.000	0.000	0.000
283	A	368	LYS	1	0.930	0.967	36.731	0.080	0.080	0.000	0.000	0.000	0.000
284	A	369	ASN	0	0.008	0.017	39.005	0.001	0.001	0.000	0.000	0.000	0.000
285	A	370	PHE	0	-0.016	-0.006	40.106	0.003	0.003	0.000	0.000	0.000	0.000
286	A	371	ILE	0	0.004	0.013	41.210	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	372	ALA	0	-0.001	0.012	39.971	0.001	0.001	0.000	0.000	0.000	0.000
288	A	373	THR	0	-0.002	-0.021	42.111	0.002	0.002	0.000	0.000	0.000	0.000
289	A	374	THR	0	0.021	0.001	43.897	0.000	0.000	0.000	0.000	0.000	0.000
290	A	375	ALA	0	0.023	0.021	46.526	0.000	0.000	0.000	0.000	0.000	0.000
291	A	376	LEU	0	-0.023	-0.024	46.859	0.001	0.001	0.000	0.000	0.000	0.000
292	A	377	SER	0	-0.031	-0.021	46.095	0.000	0.000	0.000	0.000	0.000	0.000
293	A	378	HIS	0	0.059	0.027	48.363	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	379	PRO	0	0.027	0.022	49.873	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	380	GLN	0	-0.024	-0.021	51.200	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	381	GLU	-1	-0.815	-0.873	47.383	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	382	VAL	0	-0.001	-0.006	43.561	0.000	0.000	0.000	0.000	0.000	0.000
298	A	383	ASP	-1	-0.901	-0.946	40.180	-0.044	-0.044	0.000	0.000	0.000	0.000
299	A	384	LEU	0	-0.006	-0.011	40.220	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	385	GLU	-1	-0.941	-0.952	34.912	-0.065	-0.065	0.000	0.000	0.000	0.000
301	A	386	PHE	0	0.024	0.005	30.363	0.001	0.001	0.000	0.000	0.000	0.000
302	A	387	PRO	0	0.034	0.022	30.492	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	388	CYS	0	-0.092	-0.059	28.553	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	389	SER	0	-0.041	-0.033	25.230	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	390	ILE	0	-0.002	0.013	24.374	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	391	TYR	0	0.007	0.009	22.270	0.003	0.003	0.000	0.000	0.000	0.000
307	A	392	LYS	1	0.911	0.943	19.814	0.158	0.158	0.000	0.000	0.000	0.000
308	A	393	ASP	-1	-0.822	-0.895	19.418	-0.117	-0.117	0.000	0.000	0.000	0.000
309	A	394	GLU	-1	-0.831	-0.912	20.173	-0.074	-0.074	0.000	0.000	0.000	0.000
310	A	395	ILE	0	-0.043	-0.029	15.082	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	396	GLU	-1	-0.841	-0.917	15.600	-0.197	-0.197	0.000	0.000	0.000	0.000
312	A	397	ARG	1	0.770	0.877	15.760	0.060	0.060	0.000	0.000	0.000	0.000
313	A	398	GLU	-1	-0.807	-0.898	14.880	-0.034	-0.034	0.000	0.000	0.000	0.000
314	A	399	ILE	0	-0.020	0.003	10.391	0.016	0.016	0.000	0.000	0.000	0.000
315	A	400	LYS	1	0.917	0.977	11.446	0.086	0.086	0.000	0.000	0.000	0.000
316	A	401	LYS	1	0.816	0.910	10.821	0.111	0.111	0.000	0.000	0.000	0.000
317	A	414	GLU	-1	-0.946	-0.983	2.297	-1.076	-0.026	1.366	-0.905	-1.511	-0.001
318	A	415	ARG	1	0.822	0.882	2.545	-3.599	-1.684	1.533	-1.824	-1.624	-0.020
319	A	416	ILE	0	0.031	0.018	4.604	-0.113	0.036	-0.001	-0.011	-0.136	0.000
320	A	417	VAL	0	-0.008	-0.010	7.415	-0.097	-0.097	0.000	0.000	0.000	0.000
321	A	418	LEU	0	0.028	0.005	10.613	0.047	0.047	0.000	0.000	0.000	0.000
322	A	419	PRO	0	0.045	0.020	13.054	0.040	0.040	0.000	0.000	0.000	0.000
323	A	420	ARG	1	0.734	0.844	16.871	0.096	0.096	0.000	0.000	0.000	0.000
324	A	421	ILE	0	-0.043	-0.019	18.777	0.026	0.026	0.000	0.000	0.000	0.000
325	A	422	PHE	0	-0.031	-0.030	18.204	-0.030	-0.030	0.000	0.000	0.000	0.000
326	A	423	ILE	0	0.016	0.032	21.316	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	424	SER	0	0.017	-0.003	19.840	0.007	0.007	0.000	0.000	0.000	0.000
328	A	425	ASN	0	0.012	0.014	22.588	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	426	ASP	-1	-0.874	-0.908	17.827	-0.286	-0.286	0.000	0.000	0.000	0.000
330	A	427	LYS	1	0.811	0.881	19.190	0.250	0.250	0.000	0.000	0.000	0.000
331	A	428	GLU	-1	-0.807	-0.902	15.269	-0.321	-0.321	0.000	0.000	0.000	0.000
332	A	429	SER	0	-0.074	-0.047	14.455	-0.051	-0.051	0.000	0.000	0.000	0.000
333	A	430	ILE	0	-0.033	-0.003	14.568	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	431	LYS	1	0.897	0.956	10.125	0.650	0.650	0.000	0.000	0.000	0.000
335	A	432	CYS	0	-0.092	-0.016	14.189	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	433	PRO	0	-0.010	0.000	16.852	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	434	CYS	0	-0.084	-0.020	17.748	0.015	0.015	0.000	0.000	0.000	0.000
338	A	435	GLU	-1	-0.795	-0.910	20.228	-0.271	-0.271	0.000	0.000	0.000	0.000
339	A	436	PRO	0	-0.066	-0.032	20.295	0.018	0.018	0.000	0.000	0.000	0.000
340	A	437	GLU	-1	-0.858	-0.914	23.062	-0.120	-0.120	0.000	0.000	0.000	0.000
341	A	438	ARG	1	0.899	0.951	26.652	0.119	0.119	0.000	0.000	0.000	0.000
342	A	439	ILE	0	0.021	0.011	28.349	0.009	0.009	0.000	0.000	0.000	0.000
343	A	440	SER	0	-0.011	-0.014	30.817	0.002	0.002	0.000	0.000	0.000	0.000
344	A	441	GLN	0	-0.068	-0.056	33.983	0.002	0.002	0.000	0.000	0.000	0.000
345	A	442	SER	0	-0.011	0.001	30.772	0.002	0.002	0.000	0.000	0.000	0.000
346	A	443	THR	0	0.026	0.005	32.796	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	445	ASN	0	-0.039	-0.021	28.372	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	446	PHE	0	0.002	-0.001	25.954	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	447	TYR	0	0.038	0.002	23.166	0.006	0.006	0.000	0.000	0.000	0.000
350	A	448	VAL	0	0.037	0.006	24.006	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	450	ASN	0	0.036	-0.006	22.477	0.007	0.007	0.000	0.000	0.000	0.000
352	A	452	VAL	0	0.025	0.002	19.159	-0.029	-0.029	0.000	0.000	0.000	0.000
353	A	453	GLU	-1	-0.762	-0.853	20.893	-0.108	-0.108	0.000	0.000	0.000	0.000
354	A	454	LYS	1	0.854	0.931	22.649	0.123	0.123	0.000	0.000	0.000	0.000
355	A	455	ARG	1	0.837	0.869	20.045	0.086	0.086	0.000	0.000	0.000	0.000
356	A	456	ALA	0	-0.034	-0.011	26.117	0.011	0.011	0.000	0.000	0.000	0.000
357	A	457	GLU	-1	-0.881	-0.932	29.250	-0.058	-0.058	0.000	0.000	0.000	0.000
358	A	458	ILE	0	-0.016	-0.009	32.495	0.005	0.005	0.000	0.000	0.000	0.000
359	A	459	LYS	1	0.879	0.945	35.830	0.038	0.038	0.000	0.000	0.000	0.000
360	A	460	GLU	-1	-0.842	-0.946	39.010	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	461	ASN	0	-0.058	-0.031	41.372	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	462	ASN	0	-0.030	-0.014	39.755	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	463	GLN	0	0.013	0.027	37.235	0.000	0.000	0.000	0.000	0.000	0.000
364	A	464	VAL	0	0.009	0.007	31.521	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	465	VAL	0	-0.032	-0.017	33.570	0.005	0.005	0.000	0.000	0.000	0.000
366	A	466	ILE	0	0.011	0.000	27.961	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	467	LYS	1	0.896	0.961	28.075	0.085	0.085	0.000	0.000	0.000	0.000
368	A	468	GLU	-1	-0.821	-0.905	30.263	-0.020	-0.020	0.000	0.000	0.000	0.000
369	A	469	GLU	-1	-0.860	-0.943	27.943	-0.050	-0.050	0.000	0.000	0.000	0.000
370	A	470	PHE	0	-0.022	-0.025	22.923	0.001	0.001	0.000	0.000	0.000	0.000
371	A	471	ARG	1	0.788	0.869	27.212	0.030	0.030	0.000	0.000	0.000	0.000
372	A	472	ASP	-1	-0.880	-0.901	28.675	0.005	0.005	0.000	0.000	0.000	0.000
373	A	473	TYR	0	-0.058	-0.011	19.487	0.001	0.001	0.000	0.000	0.000	0.000
374	A	474	TYR	0	-0.120	-0.097	21.803	0.007	0.007	0.000	0.000	0.000	0.000

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