FMO DATABASE

FMODB ID: 98852

Calculation Name: 3KQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KQ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q83DY0

Base Structure: X-ray

Registration Date: 2023-09-21

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	376
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6089103.899445
FMO2-HF: Nuclear repulsion	5941885.428437
FMO2-HF: Total energy	-147218.471008
FMO2-MP2: Total energy	-147655.804999

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:13:ASN)

Summations of interaction energy for fragment #1(A:13: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.
-6.404	-1.863	0.937	-1.714	-3.763	0.003

Interaction energy analysis for fragmet #1(A:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	15	PHE	0	0.056	0.032	3.240	-1.903	0.491	0.118	-0.972	-1.539	-0.001
4	A	16	TYR	0	-0.007	-0.029	6.153	0.464	0.464	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.936	0.966	9.863	0.045	0.045	0.000	0.000	0.000	0.000
6	A	18	PRO	0	0.003	-0.015	12.404	0.145	0.145	0.000	0.000	0.000	0.000
7	A	19	GLY	0	0.034	0.008	15.694	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	20	MET	0	-0.041	0.005	12.321	0.007	0.007	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.001	0.027	16.401	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	22	VAL	0	-0.003	0.002	12.534	0.064	0.064	0.000	0.000	0.000	0.000
11	A	23	PRO	0	-0.011	0.007	13.312	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.020	0.014	15.334	0.077	0.077	0.000	0.000	0.000	0.000
13	A	25	PHE	0	-0.052	-0.028	12.429	0.064	0.064	0.000	0.000	0.000	0.000
14	A	26	SER	0	0.046	0.026	17.294	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	27	ALA	0	0.112	0.043	18.014	0.108	0.108	0.000	0.000	0.000	0.000
16	A	28	ALA	0	0.005	0.006	18.374	0.081	0.081	0.000	0.000	0.000	0.000
17	A	29	GLY	0	-0.045	-0.021	17.587	0.060	0.060	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.015	-0.020	12.676	0.181	0.181	0.000	0.000	0.000	0.000
19	A	31	LEU	0	0.035	0.024	13.955	0.224	0.224	0.000	0.000	0.000	0.000
20	A	32	LYS	1	0.920	0.984	14.594	-1.559	-1.559	0.000	0.000	0.000	0.000
21	A	33	ASN	0	-0.037	-0.003	13.317	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	34	GLY	0	0.086	0.023	15.495	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	35	ARG	1	0.933	0.960	13.087	-1.232	-1.232	0.000	0.000	0.000	0.000
24	A	36	TYR	0	0.034	-0.018	9.865	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.019	-0.016	15.823	-0.183	-0.183	0.000	0.000	0.000	0.000
26	A	38	PHE	0	-0.023	-0.007	18.356	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	39	LEU	0	0.016	0.004	15.277	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.008	-0.002	18.705	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	41	GLN	0	0.022	0.016	21.291	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	42	GLN	0	0.003	0.000	21.056	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	43	ILE	0	-0.029	-0.009	20.328	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.826	-0.883	23.627	0.317	0.317	0.000	0.000	0.000	0.000
33	A	45	THR	0	-0.048	-0.013	26.581	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.017	-0.019	23.419	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.040	-0.022	27.460	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.064	-0.035	28.967	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.049	-0.018	30.405	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	50	PRO	0	0.008	0.002	32.622	0.010	0.010	0.000	0.000	0.000	0.000
39	A	51	THR	0	0.018	-0.026	31.301	0.004	0.004	0.000	0.000	0.000	0.000
40	A	52	GLU	-1	-0.954	-0.966	31.688	0.280	0.280	0.000	0.000	0.000	0.000
41	A	53	GLN	0	0.047	0.006	32.919	0.009	0.009	0.000	0.000	0.000	0.000
42	A	54	TYR	0	0.017	0.022	24.214	0.010	0.010	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.043	0.024	27.988	0.026	0.026	0.000	0.000	0.000	0.000
44	A	56	GLN	0	-0.032	-0.015	28.378	0.022	0.022	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.041	-0.015	29.153	0.002	0.002	0.000	0.000	0.000	0.000
46	A	58	TYR	0	0.010	-0.013	24.116	0.002	0.002	0.000	0.000	0.000	0.000
47	A	59	GLU	-1	-0.928	-0.956	23.686	0.545	0.545	0.000	0.000	0.000	0.000
48	A	60	ALA	0	0.026	0.015	23.626	0.046	0.046	0.000	0.000	0.000	0.000
49	A	61	LEU	0	-0.005	0.006	22.463	0.013	0.013	0.000	0.000	0.000	0.000
50	A	62	VAL	0	0.005	0.004	18.214	0.031	0.031	0.000	0.000	0.000	0.000
51	A	63	TYR	0	0.004	-0.009	19.529	0.094	0.094	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.986	0.999	20.808	-0.299	-0.299	0.000	0.000	0.000	0.000
53	A	65	PHE	0	-0.018	-0.003	15.156	0.002	0.002	0.000	0.000	0.000	0.000
54	A	66	VAL	0	0.009	-0.015	15.045	0.029	0.029	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.920	-0.968	16.802	0.592	0.592	0.000	0.000	0.000	0.000
56	A	68	PHE	0	-0.037	-0.005	19.387	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.024	-0.013	14.123	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	70	GLN	0	-0.003	-0.009	14.650	0.110	0.110	0.000	0.000	0.000	0.000
59	A	71	VAL	0	-0.008	-0.015	9.268	0.166	0.166	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.004	0.006	9.759	0.111	0.111	0.000	0.000	0.000	0.000
61	A	73	PRO	0	-0.017	-0.003	8.467	0.280	0.280	0.000	0.000	0.000	0.000
62	A	74	ILE	0	0.030	0.011	9.188	-0.140	-0.140	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.983	0.984	10.828	0.683	0.683	0.000	0.000	0.000	0.000
64	A	76	LEU	0	0.018	-0.011	10.336	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.972	-0.968	9.348	-1.401	-1.401	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.906	-0.954	6.652	-3.017	-3.017	0.000	0.000	0.000	0.000
67	A	79	PRO	0	-0.044	-0.016	2.770	-1.529	0.179	0.817	-0.676	-1.849	0.004
68	A	80	LEU	0	0.026	-0.001	4.589	0.543	0.647	-0.001	-0.012	-0.091	0.000
69	A	81	CYS	0	-0.074	-0.045	5.386	1.901	1.901	0.000	0.000	0.000	0.000
70	A	82	SER	0	-0.009	0.005	6.254	-0.249	-0.249	0.000	0.000	0.000	0.000
71	A	83	LEU	0	0.024	0.029	7.715	-0.321	-0.321	0.000	0.000	0.000	0.000
72	A	84	MET	0	0.019	0.005	10.733	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	85	ASN	0	0.019	0.015	6.529	-0.857	-0.857	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.875	-0.940	8.658	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.001	0.017	11.062	-0.181	-0.181	0.000	0.000	0.000	0.000
76	A	88	LEU	0	-0.009	-0.024	13.230	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	89	LEU	0	-0.027	-0.011	9.544	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.840	0.944	13.899	-0.347	-0.347	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.032	0.017	15.878	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	92	VAL	0	-0.006	-0.021	16.431	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.007	-0.008	14.411	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	94	SER	0	0.042	0.007	18.292	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	95	LEU	0	-0.034	-0.002	20.504	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	96	ASN	0	0.019	0.002	21.249	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	97	HIS	0	0.057	0.032	21.571	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	98	TYR	0	-0.011	-0.021	23.482	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.012	-0.009	26.122	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	100	GLN	0	-0.027	-0.007	25.382	0.005	0.005	0.000	0.000	0.000	0.000
89	A	101	ASN	0	-0.073	-0.041	27.416	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	102	HIS	1	0.850	0.946	29.165	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	103	PRO	0	0.048	0.027	31.699	0.014	0.014	0.000	0.000	0.000	0.000
92	A	104	GLU	-1	-0.904	-0.958	33.130	0.089	0.089	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.023	0.003	31.064	0.000	0.000	0.000	0.000	0.000	0.000
94	A	106	THR	0	0.003	-0.009	33.013	0.015	0.015	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.063	0.009	32.355	0.006	0.006	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.015	0.029	31.425	0.014	0.014	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.831	-0.913	31.026	0.103	0.103	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.865	0.933	27.876	-0.182	-0.182	0.000	0.000	0.000	0.000
99	A	111	TYR	0	-0.011	-0.002	26.607	0.011	0.011	0.000	0.000	0.000	0.000
100	A	112	ALA	0	0.038	0.027	26.653	0.015	0.015	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.032	-0.006	23.210	0.003	0.003	0.000	0.000	0.000	0.000
102	A	114	PHE	0	-0.004	-0.007	19.695	0.012	0.012	0.000	0.000	0.000	0.000
103	A	115	SER	0	-0.001	-0.014	21.602	0.026	0.026	0.000	0.000	0.000	0.000
104	A	116	ALA	0	0.011	0.006	22.541	0.011	0.011	0.000	0.000	0.000	0.000
105	A	117	GLY	0	0.024	0.007	19.570	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.045	-0.017	17.042	0.023	0.023	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.025	-0.022	17.780	0.046	0.046	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.008	0.020	17.509	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.829	-0.927	13.690	0.062	0.062	0.000	0.000	0.000	0.000
110	A	122	VAL	0	0.007	0.001	17.598	0.006	0.006	0.000	0.000	0.000	0.000
111	A	123	ALA	0	0.031	0.009	19.227	0.008	0.008	0.000	0.000	0.000	0.000
112	A	124	HIS	0	-0.053	-0.034	14.879	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	125	ALA	0	-0.005	-0.001	17.858	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	126	VAL	0	-0.038	-0.019	18.657	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.026	-0.019	20.095	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	128	ASN	0	0.008	0.019	15.260	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	129	GLN	0	-0.080	-0.060	15.776	-0.081	-0.081	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.896	0.972	19.266	0.044	0.044	0.000	0.000	0.000	0.000
119	A	131	ILE	0	0.034	0.026	17.314	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.042	-0.022	20.945	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	133	ILE	0	0.050	0.031	21.800	0.023	0.023	0.000	0.000	0.000	0.000
122	A	134	THR	0	-0.060	-0.040	22.251	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.787	-0.885	23.973	0.195	0.195	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.888	-0.950	22.920	0.266	0.266	0.000	0.000	0.000	0.000
125	A	137	GLU	-1	-0.903	-0.957	23.083	0.179	0.179	0.000	0.000	0.000	0.000
126	A	138	GLY	0	-0.023	-0.016	23.092	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	139	ASN	0	-0.156	-0.097	23.934	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	140	PHE	0	-0.010	0.025	26.310	0.028	0.028	0.000	0.000	0.000	0.000
129	A	141	ILE	0	-0.015	-0.007	26.376	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.871	0.914	27.200	-0.235	-0.235	0.000	0.000	0.000	0.000
131	A	143	GLN	0	0.054	0.056	25.694	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	144	TRP	0	-0.034	-0.038	19.730	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	145	ASN	0	0.017	0.003	25.010	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	146	PRO	0	0.042	0.025	23.037	0.013	0.013	0.000	0.000	0.000	0.000
135	A	147	PHE	0	0.006	-0.003	25.003	0.015	0.015	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.089	-0.045	28.215	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.056	0.053	26.873	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	PRO	0	0.013	0.021	22.459	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	151	LEU	0	0.009	-0.007	18.971	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	152	ILE	0	-0.046	-0.031	21.049	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.853	-0.916	23.726	0.306	0.306	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.906	-0.925	26.508	0.230	0.230	0.000	0.000	0.000	0.000
143	A	155	VAL	0	0.011	0.003	26.278	0.026	0.026	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.920	-0.971	26.667	0.309	0.309	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.097	-0.044	22.221	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.961	0.976	21.645	-0.466	-0.466	0.000	0.000	0.000	0.000
147	A	159	HIS	0	0.001	-0.004	18.515	0.049	0.049	0.000	0.000	0.000	0.000
148	A	160	TYR	0	0.018	0.004	14.161	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	161	LYS	1	0.876	0.960	17.690	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	162	ILE	0	-0.003	0.001	13.331	0.015	0.015	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.039	-0.020	17.306	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	164	PRO	0	-0.018	-0.018	16.441	0.008	0.008	0.000	0.000	0.000	0.000
153	A	165	LEU	0	-0.044	0.002	18.705	0.016	0.016	0.000	0.000	0.000	0.000
154	A	166	SER	0	-0.020	-0.035	20.222	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	167	SER	0	0.023	0.020	21.350	0.029	0.029	0.000	0.000	0.000	0.000
156	A	168	TYR	0	0.000	0.008	22.375	0.020	0.020	0.000	0.000	0.000	0.000
157	A	169	TYR	0	0.028	-0.031	23.930	0.010	0.010	0.000	0.000	0.000	0.000
158	A	170	GLN	0	0.028	0.013	19.757	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.888	0.951	23.635	0.152	0.152	0.000	0.000	0.000	0.000
160	A	172	ASN	0	0.002	0.000	26.602	0.004	0.004	0.000	0.000	0.000	0.000
161	A	173	ILE	0	0.040	0.027	20.545	0.025	0.025	0.000	0.000	0.000	0.000
162	A	174	PRO	0	0.031	0.015	24.625	0.028	0.028	0.000	0.000	0.000	0.000
163	A	175	SER	0	-0.049	-0.025	27.163	0.008	0.008	0.000	0.000	0.000	0.000
164	A	176	ILE	0	-0.033	-0.013	24.652	0.015	0.015	0.000	0.000	0.000	0.000
165	A	177	THR	0	0.046	0.023	23.245	0.027	0.027	0.000	0.000	0.000	0.000
166	A	178	PRO	0	0.038	0.015	25.301	0.030	0.030	0.000	0.000	0.000	0.000
167	A	179	ILE	0	-0.037	-0.012	28.581	0.014	0.014	0.000	0.000	0.000	0.000
168	A	180	LEU	0	0.006	-0.004	22.710	0.014	0.014	0.000	0.000	0.000	0.000
169	A	181	VAL	0	0.033	0.021	24.331	0.031	0.031	0.000	0.000	0.000	0.000
170	A	182	ARG	1	0.922	0.964	26.234	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	183	GLN	0	-0.053	-0.029	26.279	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.039	-0.033	21.846	0.019	0.019	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.030	0.000	25.926	0.027	0.027	0.000	0.000	0.000	0.000
174	A	186	PRO	0	-0.017	-0.001	26.965	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.876	-0.940	30.134	0.188	0.188	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.917	-0.971	33.612	0.170	0.170	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.034	0.005	30.757	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	190	PHE	0	-0.006	-0.012	31.005	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	191	LEU	0	-0.005	0.006	32.629	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	192	TRP	0	0.034	0.019	31.599	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.000	0.010	29.338	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	194	THR	0	-0.094	-0.052	33.928	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.090	-0.042	36.900	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	196	ASP	-1	-0.836	-0.920	36.898	0.074	0.074	0.000	0.000	0.000	0.000
185	A	197	MET	0	0.012	-0.004	36.804	0.000	0.000	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.948	0.965	37.059	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	199	VAL	0	0.026	0.029	32.084	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.012	-0.004	32.426	0.000	0.000	0.000	0.000	0.000	0.000
189	A	201	SER	0	0.000	-0.007	32.527	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	202	ASP	-1	-0.803	-0.893	30.779	0.034	0.034	0.000	0.000	0.000	0.000
191	A	203	TRP	0	-0.066	-0.024	26.464	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	204	MET	0	-0.040	-0.023	27.679	0.001	0.001	0.000	0.000	0.000	0.000
193	A	205	GLN	0	0.014	0.008	28.457	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.029	0.009	24.719	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	207	LEU	0	-0.060	-0.036	23.077	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	208	ARG	1	0.806	0.915	24.056	0.027	0.027	0.000	0.000	0.000	0.000
197	A	209	ASP	-1	-0.907	-0.944	19.675	-0.135	-0.135	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.910	-0.950	21.645	-0.228	-0.228	0.000	0.000	0.000	0.000
199	A	211	GLU	-1	-0.964	-0.995	24.014	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	212	GLY	0	-0.053	-0.029	26.414	0.011	0.011	0.000	0.000	0.000	0.000
201	A	213	GLU	-1	-0.906	-0.942	24.967	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	214	GLY	0	-0.021	-0.002	28.035	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.047	-0.035	30.651	0.005	0.005	0.000	0.000	0.000	0.000
204	A	216	GLY	0	0.041	0.018	30.782	0.007	0.007	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.759	0.851	30.010	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	218	PHE	0	-0.017	-0.021	25.554	0.007	0.007	0.000	0.000	0.000	0.000
207	A	219	GLU	-1	-0.834	-0.916	25.006	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	220	HIS	0	0.040	0.023	24.583	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.034	-0.014	21.767	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	222	LEU	0	0.027	0.006	19.964	0.000	0.000	0.000	0.000	0.000	0.000
211	A	223	GLN	0	-0.010	-0.005	19.474	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.037	-0.024	19.552	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	225	PHE	0	-0.018	-0.004	12.578	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	226	LYS	1	0.954	0.993	15.328	0.208	0.208	0.000	0.000	0.000	0.000
215	A	227	HIS	0	-0.068	-0.035	15.530	-0.147	-0.147	0.000	0.000	0.000	0.000
216	A	228	LYS	1	0.869	0.935	10.181	0.826	0.826	0.000	0.000	0.000	0.000
217	A	229	ASN	0	-0.023	-0.004	15.410	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	230	ILE	0	-0.061	-0.017	16.531	0.030	0.030	0.000	0.000	0.000	0.000
219	A	231	ASP	-1	-0.882	-0.937	18.022	0.020	0.020	0.000	0.000	0.000	0.000
220	A	232	GLY	0	-0.069	-0.044	16.839	0.031	0.031	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.007	-0.003	17.924	0.005	0.005	0.000	0.000	0.000	0.000
222	A	234	PHE	0	-0.063	-0.025	14.045	0.081	0.081	0.000	0.000	0.000	0.000
223	A	235	ASN	0	0.005	0.011	12.170	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	236	THR	0	0.014	0.001	7.511	0.101	0.101	0.000	0.000	0.000	0.000
225	A	237	LEU	0	-0.013	-0.008	8.175	-0.265	-0.265	0.000	0.000	0.000	0.000
226	A	238	PRO	0	-0.062	-0.010	6.999	0.894	0.894	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.074	0.039	3.868	-0.600	-0.265	0.003	-0.054	-0.284	0.000
228	A	240	LEU	0	-0.072	-0.029	5.844	0.345	0.345	0.000	0.000	0.000	0.000
229	A	241	PRO	0	0.031	0.000	6.951	0.339	0.339	0.000	0.000	0.000	0.000
230	A	242	VAL	0	0.010	0.013	7.730	-0.595	-0.595	0.000	0.000	0.000	0.000
231	A	243	ASN	0	-0.010	0.000	9.631	-0.168	-0.168	0.000	0.000	0.000	0.000
232	A	244	LEU	0	-0.009	-0.001	9.668	-0.121	-0.121	0.000	0.000	0.000	0.000
233	A	245	GLN	0	0.011	0.006	13.153	0.047	0.047	0.000	0.000	0.000	0.000
234	A	246	ASP	-1	-0.908	-0.950	16.812	0.073	0.073	0.000	0.000	0.000	0.000
235	A	247	SER	0	0.040	0.009	19.289	0.045	0.045	0.000	0.000	0.000	0.000
236	A	248	PRO	0	0.029	0.010	21.879	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	249	ALA	0	-0.044	-0.007	25.110	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.034	-0.050	23.491	0.001	0.001	0.000	0.000	0.000	0.000
239	A	251	ALA	0	0.047	0.046	23.570	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	252	HIS	0	-0.013	-0.022	24.430	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	253	ALA	0	-0.007	0.002	26.890	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	254	ASP	-1	-0.788	-0.878	21.232	-0.064	-0.064	0.000	0.000	0.000	0.000
243	A	255	ALA	0	-0.027	-0.010	22.850	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	256	PHE	0	-0.035	-0.018	23.958	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	257	LEU	0	0.021	0.015	22.952	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	258	ASN	0	-0.047	-0.028	19.282	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	259	TRP	0	0.058	0.019	22.360	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.018	-0.015	25.327	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.946	0.976	20.102	0.253	0.253	0.000	0.000	0.000	0.000
250	A	262	GLU	-1	-0.930	-0.971	21.930	-0.407	-0.407	0.000	0.000	0.000	0.000
251	A	263	ALA	0	0.016	0.007	24.467	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	264	LEU	0	-0.044	-0.019	27.726	0.011	0.011	0.000	0.000	0.000	0.000
253	A	265	ALA	0	-0.037	-0.013	24.574	0.002	0.002	0.000	0.000	0.000	0.000
254	A	266	THR	0	-0.024	0.000	26.057	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	267	ASN	0	-0.017	-0.011	28.702	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	268	GLN	0	-0.047	-0.020	30.134	0.020	0.020	0.000	0.000	0.000	0.000
257	A	269	ILE	0	-0.027	-0.010	30.825	0.014	0.014	0.000	0.000	0.000	0.000
258	A	270	LYS	1	0.855	0.932	34.308	0.124	0.124	0.000	0.000	0.000	0.000
259	A	271	VAL	0	0.053	0.011	33.831	0.004	0.004	0.000	0.000	0.000	0.000
260	A	272	ASN	0	0.045	0.023	37.284	0.001	0.001	0.000	0.000	0.000	0.000
261	A	273	THR	0	-0.049	-0.008	40.379	0.005	0.005	0.000	0.000	0.000	0.000
262	A	274	SER	0	-0.041	-0.038	42.911	0.003	0.003	0.000	0.000	0.000	0.000
263	A	275	ASP	-1	-0.882	-0.959	42.551	-0.098	-0.098	0.000	0.000	0.000	0.000
264	A	276	ALA	0	-0.042	0.000	38.411	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	277	GLY	0	0.033	0.023	37.993	0.008	0.008	0.000	0.000	0.000	0.000
266	A	278	VAL	0	-0.003	0.004	33.071	0.004	0.004	0.000	0.000	0.000	0.000
267	A	279	HIS	0	-0.015	-0.012	36.234	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	280	VAL	0	0.011	0.014	34.338	0.004	0.004	0.000	0.000	0.000	0.000
269	A	281	ILE	0	-0.032	-0.016	37.005	0.000	0.000	0.000	0.000	0.000	0.000
270	A	282	PRO	0	0.005	-0.015	37.860	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	283	GLU	-1	-0.919	-0.955	37.878	-0.036	-0.036	0.000	0.000	0.000	0.000
272	A	284	GLY	0	0.054	0.031	34.512	0.006	0.006	0.000	0.000	0.000	0.000
273	A	285	VAL	0	-0.045	-0.021	30.721	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	286	PHE	0	-0.001	0.004	34.122	0.007	0.007	0.000	0.000	0.000	0.000
275	A	287	LEU	0	-0.017	-0.019	30.672	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	288	GLU	-1	-0.767	-0.866	35.294	-0.061	-0.061	0.000	0.000	0.000	0.000
277	A	289	LYS	1	0.940	0.977	37.371	0.022	0.022	0.000	0.000	0.000	0.000
278	A	290	THR	0	-0.181	-0.104	38.113	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	291	GLY	0	0.059	0.025	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	292	ILE	0	0.004	0.008	32.302	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	293	PHE	0	0.010	0.004	31.465	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	294	LYS	1	0.942	0.973	34.675	0.067	0.067	0.000	0.000	0.000	0.000
283	A	295	GLN	0	0.016	0.017	34.584	0.003	0.003	0.000	0.000	0.000	0.000
284	A	296	TYR	0	-0.002	0.005	27.924	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.036	-0.026	32.882	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	298	ASP	-1	-0.897	-0.965	34.782	-0.100	-0.100	0.000	0.000	0.000	0.000
287	A	299	LEU	0	-0.078	-0.023	31.349	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	300	HIS	1	0.829	0.921	27.773	0.192	0.192	0.000	0.000	0.000	0.000
289	A	301	VAL	0	0.065	0.024	32.635	0.007	0.007	0.000	0.000	0.000	0.000
290	A	302	ASN	0	-0.014	-0.005	29.679	0.010	0.010	0.000	0.000	0.000	0.000
291	A	303	VAL	0	0.001	0.009	28.524	0.000	0.000	0.000	0.000	0.000	0.000
292	A	304	PRO	0	-0.004	0.004	30.084	0.008	0.008	0.000	0.000	0.000	0.000
293	A	305	VAL	0	-0.007	0.005	31.308	0.014	0.014	0.000	0.000	0.000	0.000
294	A	306	ASN	0	0.058	0.023	33.715	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	307	LEU	0	0.059	0.012	35.339	0.003	0.003	0.000	0.000	0.000	0.000
296	A	308	PHE	0	-0.057	-0.025	35.990	0.001	0.001	0.000	0.000	0.000	0.000
297	A	309	THR	0	0.041	0.013	32.087	0.009	0.009	0.000	0.000	0.000	0.000
298	A	310	VAL	0	0.016	0.025	30.056	0.006	0.006	0.000	0.000	0.000	0.000
299	A	311	TYR	0	0.022	-0.005	31.643	0.003	0.003	0.000	0.000	0.000	0.000
300	A	312	GLN	0	0.011	-0.001	33.737	0.006	0.006	0.000	0.000	0.000	0.000
301	A	313	GLN	0	0.036	0.024	28.355	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	314	PHE	0	0.031	0.008	27.991	0.005	0.005	0.000	0.000	0.000	0.000
303	A	315	GLY	0	-0.011	-0.006	30.096	0.005	0.005	0.000	0.000	0.000	0.000
304	A	316	ASN	0	-0.022	-0.019	29.190	0.008	0.008	0.000	0.000	0.000	0.000
305	A	317	LEU	0	-0.036	-0.013	23.478	0.019	0.019	0.000	0.000	0.000	0.000
306	A	318	PHE	0	-0.019	-0.024	25.825	0.008	0.008	0.000	0.000	0.000	0.000
307	A	319	GLY	0	0.049	0.033	29.005	0.003	0.003	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.018	-0.002	31.225	0.001	0.001	0.000	0.000	0.000	0.000
309	A	321	THR	0	-0.078	-0.031	34.488	0.000	0.000	0.000	0.000	0.000	0.000
310	A	322	LYS	1	0.879	0.938	30.867	-0.110	-0.110	0.000	0.000	0.000	0.000
311	A	323	LEU	0	0.040	0.009	34.909	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	324	SER	0	-0.031	-0.036	31.468	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	325	GLY	0	0.006	0.011	31.497	0.003	0.003	0.000	0.000	0.000	0.000
314	A	326	ILE	0	-0.011	-0.015	32.415	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.905	-0.944	30.612	0.017	0.017	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.061	-0.042	27.630	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	329	ARG	1	0.884	0.937	33.157	0.015	0.015	0.000	0.000	0.000	0.000
318	A	330	PHE	0	-0.005	-0.014	36.600	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.804	-0.902	39.024	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	332	GLN	0	-0.038	-0.002	41.251	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	333	LEU	0	0.027	0.041	40.764	0.001	0.001	0.000	0.000	0.000	0.000
322	A	334	PHE	0	-0.013	-0.024	45.055	0.000	0.000	0.000	0.000	0.000	0.000
323	A	335	SER	0	-0.014	-0.002	48.419	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	336	GLU	-1	-0.806	-0.913	50.218	-0.040	-0.040	0.000	0.000	0.000	0.000
325	A	337	TYR	0	0.011	0.013	51.252	0.002	0.002	0.000	0.000	0.000	0.000
326	A	338	PRO	0	-0.039	-0.043	54.039	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	339	ASP	-1	-0.857	-0.901	51.085	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	340	ALA	0	0.098	0.050	49.946	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	341	LEU	0	-0.028	-0.030	51.819	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	342	LYS	1	0.943	0.969	54.616	0.041	0.041	0.000	0.000	0.000	0.000
331	A	343	ARG	1	1.009	1.016	48.090	0.076	0.076	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.992	0.989	48.488	0.055	0.055	0.000	0.000	0.000	0.000
333	A	345	SER	0	-0.064	-0.025	54.426	0.002	0.002	0.000	0.000	0.000	0.000
334	A	346	LYS	1	0.885	0.948	57.704	0.049	0.049	0.000	0.000	0.000	0.000
335	A	347	MET	0	0.022	0.006	51.345	0.000	0.000	0.000	0.000	0.000	0.000
336	A	348	GLY	0	0.008	0.025	54.632	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	349	PHE	0	0.050	0.019	52.916	0.002	0.002	0.000	0.000	0.000	0.000
338	A	350	ALA	0	-0.031	-0.012	55.621	0.003	0.003	0.000	0.000	0.000	0.000
339	A	351	GLY	0	0.049	0.017	57.496	0.002	0.002	0.000	0.000	0.000	0.000
340	A	352	LEU	0	-0.001	0.014	60.443	0.002	0.002	0.000	0.000	0.000	0.000
341	A	353	ILE	0	-0.043	-0.030	58.604	0.002	0.002	0.000	0.000	0.000	0.000
342	A	354	GLY	0	0.003	0.003	61.321	0.002	0.002	0.000	0.000	0.000	0.000
343	A	355	ILE	0	0.043	0.040	59.421	0.002	0.002	0.000	0.000	0.000	0.000
344	A	356	ARG	1	0.855	0.916	55.692	0.024	0.024	0.000	0.000	0.000	0.000
345	A	357	ARG	1	0.967	0.979	58.079	0.024	0.024	0.000	0.000	0.000	0.000
346	A	358	ALA	0	0.008	0.004	54.670	0.000	0.000	0.000	0.000	0.000	0.000
347	A	359	SER	0	0.041	0.023	50.405	0.002	0.002	0.000	0.000	0.000	0.000
348	A	360	PRO	0	-0.046	-0.025	51.405	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	361	THR	0	-0.041	-0.042	47.491	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	362	ARG	1	0.823	0.913	42.348	0.068	0.068	0.000	0.000	0.000	0.000
351	A	363	GLU	-1	-0.782	-0.894	41.872	-0.046	-0.046	0.000	0.000	0.000	0.000
352	A	364	GLY	0	0.013	-0.014	38.687	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	365	VAL	0	-0.018	0.010	33.052	0.008	0.008	0.000	0.000	0.000	0.000
354	A	366	LEU	0	-0.015	-0.004	35.412	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	367	ILE	0	-0.009	-0.014	28.877	0.010	0.010	0.000	0.000	0.000	0.000
356	A	368	ALA	0	0.056	0.018	32.358	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.760	-0.853	28.006	-0.069	-0.069	0.000	0.000	0.000	0.000
358	A	370	PRO	0	0.032	-0.001	28.621	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	371	ASN	0	0.013	0.028	25.432	-0.044	-0.044	0.000	0.000	0.000	0.000
360	A	372	LEU	0	0.026	0.021	22.997	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	373	ILE	0	-0.085	-0.039	24.335	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	374	PHE	0	0.000	-0.021	25.563	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	375	THR	0	-0.023	-0.021	21.105	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	376	ARG	1	0.927	0.959	18.825	0.426	0.426	0.000	0.000	0.000	0.000
365	A	377	GLY	0	0.018	0.017	23.203	-0.018	-0.018	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.917	-0.937	26.778	-0.174	-0.174	0.000	0.000	0.000	0.000
367	A	379	ILE	0	-0.028	-0.022	28.450	0.001	0.001	0.000	0.000	0.000	0.000
368	A	380	PRO	0	-0.042	-0.015	31.524	0.007	0.007	0.000	0.000	0.000	0.000
369	A	381	SER	0	0.053	0.018	34.822	0.006	0.006	0.000	0.000	0.000	0.000
370	A	382	ALA	0	0.025	0.025	37.963	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	THR	0	0.033	-0.006	39.846	0.000	0.000	0.000	0.000	0.000	0.000
372	A	384	SER	0	-0.089	-0.012	42.609	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	TYR	0	-0.088	-0.089	44.604	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	386	LEU	0	-0.033	0.002	42.689	0.005	0.005	0.000	0.000	0.000	0.000
375	A	387	LYS	1	0.912	0.964	44.494	0.037	0.037	0.000	0.000	0.000	0.000
376	A	388	LEU	0	0.056	0.022	41.962	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASN)