FMO DATABASE

FMODB ID: 7668K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6109332.39877
FMO2-HF: Nuclear repulsion	5962111.293585
FMO2-HF: Total energy	-147221.105185
FMO2-MP2: Total energy	-147658.405502

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.
-7.883	-2.805	2.289	-2.371	-4.998	-0.004

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 : -0.022 / q_NPA : -0.021

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	0.045	0.017	2.805	-3.462	-0.592	0.779	-1.419	-2.230	-0.007
4	A	16	TYR	0	0.008	-0.017	6.004	0.525	0.525	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.892	0.929	9.811	0.122	0.122	0.000	0.000	0.000	0.000
6	A	18	PRO	0	0.022	0.002	12.556	0.141	0.141	0.000	0.000	0.000	0.000
7	A	19	GLY	0	0.036	0.017	16.016	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	20	MET	0	-0.036	0.013	12.863	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	21	LEU	0	-0.003	0.027	16.644	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	22	VAL	0	-0.005	-0.009	12.690	0.026	0.026	0.000	0.000	0.000	0.000
11	A	23	PRO	0	-0.024	-0.001	13.619	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.003	0.010	15.503	0.063	0.063	0.000	0.000	0.000	0.000
13	A	25	PHE	0	-0.040	-0.025	12.761	0.071	0.071	0.000	0.000	0.000	0.000
14	A	26	SER	0	0.059	0.035	17.612	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	27	ALA	0	0.020	0.009	18.188	0.106	0.106	0.000	0.000	0.000	0.000
16	A	28	ALA	0	0.025	0.009	18.223	0.100	0.100	0.000	0.000	0.000	0.000
17	A	29	GLY	0	-0.015	-0.004	17.927	0.068	0.068	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.012	-0.004	12.464	0.171	0.171	0.000	0.000	0.000	0.000
19	A	31	LEU	0	0.045	0.008	14.217	0.213	0.213	0.000	0.000	0.000	0.000
20	A	32	LYS	1	0.872	0.958	14.105	-1.438	-1.438	0.000	0.000	0.000	0.000
21	A	33	ASN	0	-0.019	-0.001	12.411	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	34	GLY	0	0.076	0.025	15.427	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	35	ARG	1	0.925	0.959	12.967	-1.340	-1.340	0.000	0.000	0.000	0.000
24	A	36	TYR	0	0.025	-0.008	10.501	-0.064	-0.064	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.030	-0.020	16.110	-0.186	-0.186	0.000	0.000	0.000	0.000
26	A	38	PHE	0	-0.001	-0.001	18.372	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	39	LEU	0	0.002	0.001	15.279	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.008	-0.004	18.797	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	41	GLN	0	0.051	0.027	21.502	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	42	GLN	0	-0.008	0.006	20.878	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	43	ILE	0	-0.023	-0.008	20.466	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.855	-0.911	23.599	0.345	0.345	0.000	0.000	0.000	0.000
33	A	45	THR	0	-0.044	-0.018	26.460	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.013	-0.010	23.212	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.047	-0.037	27.272	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.051	-0.030	28.916	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.036	-0.007	31.049	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	50	PRO	0	0.012	-0.001	32.572	0.012	0.012	0.000	0.000	0.000	0.000
39	A	51	THR	0	0.014	-0.008	30.606	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	52	GLU	-1	-0.948	-0.958	31.465	0.286	0.286	0.000	0.000	0.000	0.000
41	A	53	GLN	0	0.015	-0.015	32.799	0.005	0.005	0.000	0.000	0.000	0.000
42	A	54	TYR	0	-0.032	-0.040	24.349	0.007	0.007	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.037	0.008	28.157	0.024	0.024	0.000	0.000	0.000	0.000
44	A	56	GLN	0	-0.011	-0.002	28.690	0.016	0.016	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.027	-0.004	29.506	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	58	TYR	0	0.027	0.007	24.606	0.005	0.005	0.000	0.000	0.000	0.000
47	A	59	GLU	-1	-0.868	-0.901	23.671	0.568	0.568	0.000	0.000	0.000	0.000
48	A	60	ALA	0	0.027	0.010	23.909	0.040	0.040	0.000	0.000	0.000	0.000
49	A	61	LEU	0	0.001	0.008	22.803	0.005	0.005	0.000	0.000	0.000	0.000
50	A	62	VAL	0	-0.010	-0.002	18.600	0.030	0.030	0.000	0.000	0.000	0.000
51	A	63	TYR	0	0.003	-0.015	19.818	0.088	0.088	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.931	0.972	20.715	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	65	PHE	0	0.005	0.005	15.561	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.001	-0.011	15.131	0.026	0.026	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.847	-0.930	16.715	0.588	0.588	0.000	0.000	0.000	0.000
56	A	68	PHE	0	-0.033	-0.006	19.347	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.009	-0.010	14.339	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	70	GLN	0	-0.017	-0.017	14.294	0.064	0.064	0.000	0.000	0.000	0.000
59	A	71	VAL	0	0.005	-0.014	9.458	0.172	0.172	0.000	0.000	0.000	0.000
60	A	72	LEU	0	0.000	0.015	9.448	0.072	0.072	0.000	0.000	0.000	0.000
61	A	73	PRO	0	-0.025	-0.003	8.048	0.331	0.331	0.000	0.000	0.000	0.000
62	A	74	ILE	0	-0.004	-0.007	9.166	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.866	0.915	10.588	0.364	0.364	0.000	0.000	0.000	0.000
64	A	76	LEU	0	-0.020	-0.025	10.218	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.920	-0.954	9.181	-1.248	-1.248	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.866	-0.905	6.605	-1.813	-1.813	0.000	0.000	0.000	0.000
67	A	79	PRO	0	-0.021	-0.016	2.579	-2.053	-0.339	1.511	-0.900	-2.325	0.003
68	A	80	LEU	0	0.008	0.008	4.178	0.815	0.976	0.000	-0.023	-0.138	0.000
69	A	81	CYS	0	-0.049	-0.029	5.186	1.565	1.694	-0.001	-0.002	-0.127	0.000
70	A	82	SER	0	-0.021	-0.013	6.125	-0.290	-0.290	0.000	0.000	0.000	0.000
71	A	83	LEU	0	0.019	0.018	7.775	-0.247	-0.247	0.000	0.000	0.000	0.000
72	A	84	MET	0	0.016	0.015	11.013	-0.132	-0.132	0.000	0.000	0.000	0.000
73	A	85	ASN	0	-0.011	0.001	7.173	-0.743	-0.743	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.767	-0.899	8.751	0.416	0.416	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.016	0.027	11.091	-0.217	-0.217	0.000	0.000	0.000	0.000
76	A	88	LEU	0	-0.003	-0.014	13.348	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	89	LEU	0	-0.048	-0.015	9.420	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.842	0.914	13.829	-0.495	-0.495	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.038	0.028	16.055	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	92	VAL	0	-0.020	-0.029	16.331	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.004	-0.011	14.600	-0.079	-0.079	0.000	0.000	0.000	0.000
82	A	94	SER	0	0.047	0.005	18.544	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	95	LEU	0	-0.049	-0.009	20.790	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	96	ASN	0	-0.024	-0.030	21.337	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	97	HIS	0	0.052	0.035	21.723	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	98	TYR	0	-0.029	-0.031	23.691	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.004	0.001	26.411	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	100	GLN	0	-0.016	-0.017	25.688	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	101	ASN	0	-0.085	-0.045	27.308	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	102	HIS	1	0.823	0.910	29.679	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	103	PRO	0	0.040	0.039	31.851	0.014	0.014	0.000	0.000	0.000	0.000
92	A	104	GLU	-1	-0.845	-0.926	33.073	0.128	0.128	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.025	0.006	31.327	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	THR	0	0.010	-0.020	33.270	0.016	0.016	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.047	0.003	32.013	0.008	0.008	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.017	0.026	31.284	0.017	0.017	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.768	-0.863	30.904	0.144	0.144	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.804	0.907	27.888	-0.216	-0.216	0.000	0.000	0.000	0.000
99	A	111	TYR	0	-0.029	-0.013	26.592	0.015	0.015	0.000	0.000	0.000	0.000
100	A	112	ALA	0	0.030	0.020	26.678	0.017	0.017	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.016	-0.003	23.399	0.006	0.006	0.000	0.000	0.000	0.000
102	A	114	PHE	0	-0.013	-0.005	19.686	0.020	0.020	0.000	0.000	0.000	0.000
103	A	115	SER	0	-0.001	-0.018	21.634	0.030	0.030	0.000	0.000	0.000	0.000
104	A	116	ALA	0	0.013	-0.001	22.448	0.013	0.013	0.000	0.000	0.000	0.000
105	A	117	GLY	0	0.032	0.008	19.929	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.074	-0.026	16.925	0.040	0.040	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.036	-0.028	17.653	0.040	0.040	0.000	0.000	0.000	0.000
108	A	120	LEU	0	0.008	0.028	17.961	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.736	-0.857	14.287	0.107	0.107	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.014	-0.004	17.898	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	123	ALA	0	0.035	0.005	19.398	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	124	HIS	0	-0.048	-0.022	14.918	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	125	ALA	0	-0.003	0.008	17.454	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	126	VAL	0	-0.053	-0.030	18.293	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.030	-0.022	19.684	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	128	ASN	0	0.006	0.016	14.867	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	129	GLN	0	-0.076	-0.057	15.849	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.887	0.971	19.208	0.071	0.071	0.000	0.000	0.000	0.000
119	A	131	ILE	0	0.018	0.007	17.215	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.032	-0.012	20.966	0.001	0.001	0.000	0.000	0.000	0.000
121	A	133	ILE	0	0.057	0.025	21.964	0.010	0.010	0.000	0.000	0.000	0.000
122	A	134	THR	0	-0.065	-0.054	22.296	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.775	-0.860	24.163	0.130	0.130	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.883	-0.960	22.744	0.205	0.205	0.000	0.000	0.000	0.000
125	A	137	GLU	-1	-0.941	-0.962	23.209	0.082	0.082	0.000	0.000	0.000	0.000
126	A	138	GLY	0	0.008	-0.011	23.263	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	139	ASN	0	-0.132	-0.101	24.112	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	140	PHE	0	0.012	0.022	26.305	0.025	0.025	0.000	0.000	0.000	0.000
129	A	141	ILE	0	-0.027	-0.007	26.860	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.829	0.899	26.690	-0.208	-0.208	0.000	0.000	0.000	0.000
131	A	143	GLN	0	0.033	0.033	25.812	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	144	TRP	0	-0.033	-0.016	19.664	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	145	ASN	0	0.008	-0.014	25.115	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	146	PRO	0	0.044	0.024	22.591	0.014	0.014	0.000	0.000	0.000	0.000
135	A	147	PHE	0	0.004	0.002	24.694	0.018	0.018	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.059	-0.017	27.884	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.028	0.029	26.524	0.001	0.001	0.000	0.000	0.000	0.000
138	A	150	PRO	0	0.000	0.008	22.077	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	151	LEU	0	-0.011	-0.011	18.527	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	152	ILE	0	-0.035	-0.024	21.160	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.847	-0.915	23.878	0.286	0.286	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.901	-0.924	26.831	0.191	0.191	0.000	0.000	0.000	0.000
143	A	155	VAL	0	0.043	0.012	26.431	0.016	0.016	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.829	-0.914	26.455	0.280	0.280	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.035	-0.018	22.174	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.817	0.906	22.209	-0.262	-0.262	0.000	0.000	0.000	0.000
147	A	159	HIS	0	-0.002	-0.004	18.354	0.038	0.038	0.000	0.000	0.000	0.000
148	A	160	TYR	0	0.033	0.009	14.767	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	161	LYS	1	0.845	0.952	18.029	0.017	0.017	0.000	0.000	0.000	0.000
150	A	162	ILE	0	0.014	0.006	13.208	0.026	0.026	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.032	-0.015	17.267	-0.071	-0.071	0.000	0.000	0.000	0.000
152	A	164	PRO	0	-0.023	-0.021	16.285	0.016	0.016	0.000	0.000	0.000	0.000
153	A	165	LEU	0	-0.018	0.004	18.756	0.014	0.014	0.000	0.000	0.000	0.000
154	A	166	SER	0	-0.015	-0.011	20.266	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	167	SER	0	0.051	0.023	21.066	0.027	0.027	0.000	0.000	0.000	0.000
156	A	168	TYR	0	-0.027	-0.003	22.150	0.021	0.021	0.000	0.000	0.000	0.000
157	A	169	TYR	0	0.038	-0.016	23.651	0.014	0.014	0.000	0.000	0.000	0.000
158	A	170	GLN	0	0.044	0.022	19.529	0.000	0.000	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.877	0.947	23.306	0.142	0.142	0.000	0.000	0.000	0.000
160	A	172	ASN	0	-0.016	-0.014	26.194	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	173	ILE	0	0.041	0.028	20.720	0.022	0.022	0.000	0.000	0.000	0.000
162	A	174	PRO	0	0.050	0.021	24.679	0.028	0.028	0.000	0.000	0.000	0.000
163	A	175	SER	0	-0.046	-0.022	27.288	0.009	0.009	0.000	0.000	0.000	0.000
164	A	176	ILE	0	-0.024	-0.013	24.287	0.014	0.014	0.000	0.000	0.000	0.000
165	A	177	THR	0	0.049	0.027	22.807	0.025	0.025	0.000	0.000	0.000	0.000
166	A	178	PRO	0	0.035	0.012	25.056	0.028	0.028	0.000	0.000	0.000	0.000
167	A	179	ILE	0	-0.041	-0.008	28.373	0.013	0.013	0.000	0.000	0.000	0.000
168	A	180	LEU	0	0.011	0.004	22.532	0.011	0.011	0.000	0.000	0.000	0.000
169	A	181	VAL	0	0.022	0.011	24.403	0.031	0.031	0.000	0.000	0.000	0.000
170	A	182	ARG	1	0.917	0.963	26.065	-0.129	-0.129	0.000	0.000	0.000	0.000
171	A	183	GLN	0	-0.047	-0.022	26.691	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.020	-0.011	21.854	0.016	0.016	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.002	-0.004	25.926	0.028	0.028	0.000	0.000	0.000	0.000
174	A	186	PRO	0	-0.008	0.003	27.422	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.908	-0.952	30.552	0.194	0.194	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.899	-0.961	33.915	0.180	0.180	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.027	0.012	30.954	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	190	PHE	0	0.009	-0.009	31.171	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.006	0.008	32.862	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	192	TRP	0	0.012	0.017	31.361	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.007	0.018	29.188	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	194	THR	0	-0.082	-0.049	33.737	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.089	-0.055	36.883	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	196	ASP	-1	-0.779	-0.875	37.418	0.090	0.090	0.000	0.000	0.000	0.000
185	A	197	MET	0	0.026	0.003	37.041	0.003	0.003	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.840	0.908	37.351	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	199	VAL	0	0.027	0.019	32.512	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.024	-0.001	32.551	0.004	0.004	0.000	0.000	0.000	0.000
189	A	201	SER	0	0.016	0.005	32.778	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	202	ASP	-1	-0.795	-0.887	30.930	0.078	0.078	0.000	0.000	0.000	0.000
191	A	203	TRP	0	-0.052	-0.020	26.769	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	204	MET	0	-0.041	-0.023	27.948	0.004	0.004	0.000	0.000	0.000	0.000
193	A	205	GLN	0	-0.031	-0.011	28.836	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.003	-0.002	24.945	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	207	LEU	0	-0.044	-0.028	23.382	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	208	ARG	1	0.766	0.866	24.693	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	209	ASP	-1	-0.836	-0.905	19.623	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.838	-0.913	20.820	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	211	GLU	-1	-0.927	-0.936	23.928	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	212	GLY	0	-0.035	-0.027	26.534	0.008	0.008	0.000	0.000	0.000	0.000
201	A	213	GLU	-1	-0.901	-0.933	25.052	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	214	GLY	0	-0.031	-0.017	28.094	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.051	-0.036	30.858	0.002	0.002	0.000	0.000	0.000	0.000
204	A	216	GLY	0	0.050	0.025	30.644	0.006	0.006	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.726	0.841	29.849	-0.111	-0.111	0.000	0.000	0.000	0.000
206	A	218	PHE	0	-0.015	-0.021	25.776	0.008	0.008	0.000	0.000	0.000	0.000
207	A	219	GLU	-1	-0.813	-0.884	25.078	0.013	0.013	0.000	0.000	0.000	0.000
208	A	220	HIS	0	0.044	0.019	24.341	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.007	0.002	22.218	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	222	LEU	0	0.018	0.009	20.417	0.019	0.019	0.000	0.000	0.000	0.000
211	A	223	GLN	0	0.032	0.002	19.435	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.050	-0.019	19.575	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	225	PHE	0	-0.028	0.001	12.574	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	226	LYS	1	0.740	0.857	15.235	0.087	0.087	0.000	0.000	0.000	0.000
215	A	227	HIS	0	-0.037	-0.019	15.326	-0.119	-0.119	0.000	0.000	0.000	0.000
216	A	228	LYS	1	0.806	0.897	9.425	0.031	0.031	0.000	0.000	0.000	0.000
217	A	229	ASN	0	-0.088	-0.043	15.191	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	230	ILE	0	-0.016	-0.010	16.557	0.020	0.020	0.000	0.000	0.000	0.000
219	A	231	ASP	-1	-0.884	-0.933	18.145	0.159	0.159	0.000	0.000	0.000	0.000
220	A	232	GLY	0	-0.020	-0.012	17.454	0.023	0.023	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.041	-0.016	18.292	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	234	PHE	0	-0.042	-0.018	13.838	0.085	0.085	0.000	0.000	0.000	0.000
223	A	235	ASN	0	0.035	0.014	12.190	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	236	THR	0	-0.015	-0.014	7.049	0.201	0.201	0.000	0.000	0.000	0.000
225	A	237	LEU	0	-0.001	0.008	8.243	-0.385	-0.385	0.000	0.000	0.000	0.000
226	A	238	PRO	0	-0.041	-0.008	7.163	0.994	0.994	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.067	0.041	3.889	-0.919	-0.715	0.000	-0.027	-0.178	0.000
228	A	240	LEU	0	-0.057	-0.028	5.995	0.353	0.353	0.000	0.000	0.000	0.000
229	A	241	PRO	0	0.007	-0.012	7.258	0.147	0.147	0.000	0.000	0.000	0.000
230	A	242	VAL	0	0.023	0.019	7.876	-0.438	-0.438	0.000	0.000	0.000	0.000
231	A	243	ASN	0	-0.016	-0.002	9.963	-0.186	-0.186	0.000	0.000	0.000	0.000
232	A	244	LEU	0	-0.023	-0.016	9.708	-0.102	-0.102	0.000	0.000	0.000	0.000
233	A	245	GLN	0	-0.014	-0.005	13.308	0.047	0.047	0.000	0.000	0.000	0.000
234	A	246	ASP	-1	-0.900	-0.945	16.934	-0.084	-0.084	0.000	0.000	0.000	0.000
235	A	247	SER	0	0.050	0.011	19.540	0.045	0.045	0.000	0.000	0.000	0.000
236	A	248	PRO	0	0.020	0.015	22.110	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	249	ALA	0	-0.002	0.006	25.375	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.038	-0.060	23.865	0.005	0.005	0.000	0.000	0.000	0.000
239	A	251	ALA	0	0.059	0.047	23.526	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	252	HIS	0	0.008	-0.007	24.380	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	253	ALA	0	-0.029	-0.010	27.054	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	254	ASP	-1	-0.756	-0.858	21.283	-0.125	-0.125	0.000	0.000	0.000	0.000
243	A	255	ALA	0	-0.014	-0.004	22.691	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	256	PHE	0	-0.035	-0.018	23.829	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	257	LEU	0	0.010	0.005	22.448	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	258	ASN	0	-0.058	-0.039	18.769	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	259	TRP	0	0.090	0.034	22.168	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.010	-0.006	25.143	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.893	0.955	21.174	0.254	0.254	0.000	0.000	0.000	0.000
250	A	262	GLU	-1	-0.931	-0.959	21.765	-0.449	-0.449	0.000	0.000	0.000	0.000
251	A	263	ALA	0	-0.004	0.011	24.432	0.001	0.001	0.000	0.000	0.000	0.000
252	A	264	LEU	0	-0.021	-0.014	27.760	0.013	0.013	0.000	0.000	0.000	0.000
253	A	265	ALA	0	-0.028	-0.004	24.778	0.008	0.008	0.000	0.000	0.000	0.000
254	A	266	THR	0	-0.009	-0.013	25.989	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	267	ASN	0	-0.042	-0.020	28.701	0.001	0.001	0.000	0.000	0.000	0.000
256	A	268	GLN	0	-0.047	-0.018	30.214	0.021	0.021	0.000	0.000	0.000	0.000
257	A	269	ILE	0	-0.038	-0.013	30.504	0.013	0.013	0.000	0.000	0.000	0.000
258	A	270	LYS	1	0.871	0.926	34.167	0.134	0.134	0.000	0.000	0.000	0.000
259	A	271	VAL	0	0.042	0.012	33.992	0.003	0.003	0.000	0.000	0.000	0.000
260	A	272	ASN	0	0.033	0.007	37.363	0.002	0.002	0.000	0.000	0.000	0.000
261	A	273	THR	0	-0.047	-0.031	40.413	0.006	0.006	0.000	0.000	0.000	0.000
262	A	274	SER	0	-0.057	-0.042	42.842	0.002	0.002	0.000	0.000	0.000	0.000
263	A	275	ASP	-1	-0.841	-0.904	42.631	-0.113	-0.113	0.000	0.000	0.000	0.000
264	A	276	ALA	0	-0.001	0.034	38.720	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	277	GLY	0	0.026	0.014	38.179	0.009	0.009	0.000	0.000	0.000	0.000
266	A	278	VAL	0	-0.016	-0.009	33.153	0.002	0.002	0.000	0.000	0.000	0.000
267	A	279	HIS	0	-0.013	-0.016	36.321	0.000	0.000	0.000	0.000	0.000	0.000
268	A	280	VAL	0	0.019	0.018	34.435	0.000	0.000	0.000	0.000	0.000	0.000
269	A	281	ILE	0	-0.038	-0.009	37.087	0.001	0.001	0.000	0.000	0.000	0.000
270	A	282	PRO	0	0.006	-0.010	37.787	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	283	GLU	-1	-0.862	-0.938	37.985	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	284	GLY	0	0.019	0.005	34.517	0.006	0.006	0.000	0.000	0.000	0.000
273	A	285	VAL	0	-0.027	-0.002	30.602	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	286	PHE	0	-0.013	-0.010	34.062	0.006	0.006	0.000	0.000	0.000	0.000
275	A	287	LEU	0	-0.007	-0.014	30.445	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	288	GLU	-1	-0.758	-0.848	35.088	-0.078	-0.078	0.000	0.000	0.000	0.000
277	A	289	LYS	1	0.878	0.947	37.313	0.045	0.045	0.000	0.000	0.000	0.000
278	A	290	THR	0	-0.091	-0.081	38.349	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	291	GLY	0	0.041	0.027	39.262	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	292	ILE	0	-0.003	0.011	32.225	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	293	PHE	0	0.007	-0.005	31.159	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	294	LYS	1	0.863	0.936	34.679	0.093	0.093	0.000	0.000	0.000	0.000
283	A	295	GLN	0	0.040	0.020	34.940	0.000	0.000	0.000	0.000	0.000	0.000
284	A	296	TYR	0	-0.009	0.004	27.514	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.043	-0.023	32.597	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	298	ASP	-1	-0.890	-0.952	34.808	-0.124	-0.124	0.000	0.000	0.000	0.000
287	A	299	LEU	0	-0.045	-0.009	31.485	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	300	HIS	1	0.809	0.903	28.744	0.210	0.210	0.000	0.000	0.000	0.000
289	A	301	VAL	0	0.063	0.028	32.741	0.005	0.005	0.000	0.000	0.000	0.000
290	A	302	ASN	0	-0.017	-0.003	29.448	0.010	0.010	0.000	0.000	0.000	0.000
291	A	303	VAL	0	0.009	0.011	29.029	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	304	PRO	0	-0.001	0.008	30.235	0.010	0.010	0.000	0.000	0.000	0.000
293	A	305	VAL	0	-0.007	-0.004	30.948	0.011	0.011	0.000	0.000	0.000	0.000
294	A	306	ASN	0	0.046	0.034	33.581	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	307	LEU	0	0.062	0.016	35.279	0.002	0.002	0.000	0.000	0.000	0.000
296	A	308	PHE	0	-0.041	-0.019	36.450	0.001	0.001	0.000	0.000	0.000	0.000
297	A	309	THR	0	0.020	-0.006	32.272	0.006	0.006	0.000	0.000	0.000	0.000
298	A	310	VAL	0	0.023	0.017	29.944	0.005	0.005	0.000	0.000	0.000	0.000
299	A	311	TYR	0	0.029	0.009	31.483	0.000	0.000	0.000	0.000	0.000	0.000
300	A	312	GLN	0	0.002	0.003	33.605	0.002	0.002	0.000	0.000	0.000	0.000
301	A	313	GLN	0	-0.003	0.002	28.422	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	314	PHE	0	0.049	0.007	27.799	0.003	0.003	0.000	0.000	0.000	0.000
303	A	315	GLY	0	-0.006	-0.009	30.139	0.005	0.005	0.000	0.000	0.000	0.000
304	A	316	ASN	0	-0.051	-0.028	29.178	0.013	0.013	0.000	0.000	0.000	0.000
305	A	317	LEU	0	-0.045	-0.015	23.338	0.018	0.018	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.006	-0.013	25.534	0.005	0.005	0.000	0.000	0.000	0.000
307	A	319	GLY	0	0.031	0.023	28.762	0.008	0.008	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.038	-0.007	31.025	0.005	0.005	0.000	0.000	0.000	0.000
309	A	321	THR	0	-0.059	-0.026	34.245	0.002	0.002	0.000	0.000	0.000	0.000
310	A	322	LYS	1	0.876	0.938	30.868	-0.058	-0.058	0.000	0.000	0.000	0.000
311	A	323	LEU	0	0.027	0.009	34.580	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	324	SER	0	-0.016	-0.022	31.485	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	325	GLY	0	0.013	0.007	31.262	0.005	0.005	0.000	0.000	0.000	0.000
314	A	326	ILE	0	-0.014	-0.011	32.263	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.847	-0.899	29.676	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.062	-0.062	27.246	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	329	ARG	1	0.886	0.937	32.937	0.032	0.032	0.000	0.000	0.000	0.000
318	A	330	PHE	0	0.009	-0.014	36.164	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.791	-0.896	38.648	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	332	GLN	0	-0.057	-0.008	41.007	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	333	LEU	0	0.008	0.023	40.430	0.002	0.002	0.000	0.000	0.000	0.000
322	A	334	PHE	0	0.018	-0.012	44.841	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	335	SER	0	-0.021	-0.005	48.253	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	336	GLU	-1	-0.769	-0.873	50.103	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	337	TYR	0	0.006	0.010	51.189	0.001	0.001	0.000	0.000	0.000	0.000
326	A	338	PRO	0	0.000	-0.004	53.963	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	339	ASP	-1	-0.782	-0.872	50.899	-0.070	-0.070	0.000	0.000	0.000	0.000
328	A	340	ALA	0	0.061	0.034	50.130	0.000	0.000	0.000	0.000	0.000	0.000
329	A	341	LEU	0	0.000	-0.010	51.897	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	342	LYS	1	0.924	0.977	54.833	0.050	0.050	0.000	0.000	0.000	0.000
331	A	343	ARG	1	0.922	0.940	49.391	0.079	0.079	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.996	0.990	48.641	0.064	0.064	0.000	0.000	0.000	0.000
333	A	345	SER	0	-0.057	-0.029	54.081	0.001	0.001	0.000	0.000	0.000	0.000
334	A	346	LYS	1	0.883	0.936	57.096	0.056	0.056	0.000	0.000	0.000	0.000
335	A	347	MET	0	-0.004	0.004	51.555	0.000	0.000	0.000	0.000	0.000	0.000
336	A	348	GLY	0	0.027	0.020	54.423	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	349	PHE	0	0.030	0.017	52.878	0.003	0.003	0.000	0.000	0.000	0.000
338	A	350	ALA	0	0.002	0.002	55.342	0.003	0.003	0.000	0.000	0.000	0.000
339	A	351	GLY	0	0.035	0.012	57.384	0.002	0.002	0.000	0.000	0.000	0.000
340	A	352	LEU	0	-0.014	0.003	60.179	0.002	0.002	0.000	0.000	0.000	0.000
341	A	353	ILE	0	-0.033	-0.021	58.555	0.001	0.001	0.000	0.000	0.000	0.000
342	A	354	GLY	0	0.005	0.001	61.432	0.002	0.002	0.000	0.000	0.000	0.000
343	A	355	ILE	0	0.039	0.039	59.986	0.002	0.002	0.000	0.000	0.000	0.000
344	A	356	ARG	1	0.856	0.922	55.888	0.034	0.034	0.000	0.000	0.000	0.000
345	A	357	ARG	1	0.967	0.979	57.808	0.033	0.033	0.000	0.000	0.000	0.000
346	A	358	ALA	0	0.024	0.007	54.691	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	359	SER	0	0.046	0.028	50.317	0.002	0.002	0.000	0.000	0.000	0.000
348	A	360	PRO	0	-0.051	-0.037	51.328	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	361	THR	0	-0.037	-0.022	47.288	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	362	ARG	1	0.777	0.860	42.634	0.080	0.080	0.000	0.000	0.000	0.000
351	A	363	GLU	-1	-0.761	-0.862	41.875	-0.064	-0.064	0.000	0.000	0.000	0.000
352	A	364	GLY	0	0.014	-0.009	38.485	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	365	VAL	0	-0.017	0.012	32.820	0.009	0.009	0.000	0.000	0.000	0.000
354	A	366	LEU	0	-0.027	-0.010	35.503	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	367	ILE	0	0.006	-0.003	28.819	0.009	0.009	0.000	0.000	0.000	0.000
356	A	368	ALA	0	0.027	0.009	32.403	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.771	-0.868	27.621	-0.079	-0.079	0.000	0.000	0.000	0.000
358	A	370	PRO	0	0.034	0.000	28.564	-0.012	-0.012	0.000	0.000	0.000	0.000
359	A	371	ASN	0	0.028	0.021	25.375	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	372	LEU	0	0.019	0.019	23.262	-0.023	-0.023	0.000	0.000	0.000	0.000
361	A	373	ILE	0	-0.065	-0.037	24.196	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	374	PHE	0	0.041	0.000	25.438	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	375	THR	0	-0.007	-0.012	20.650	0.000	0.000	0.000	0.000	0.000	0.000
364	A	376	ARG	1	0.850	0.919	18.387	0.450	0.450	0.000	0.000	0.000	0.000
365	A	377	GLY	0	0.001	0.008	22.908	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.881	-0.920	26.453	-0.166	-0.166	0.000	0.000	0.000	0.000
367	A	379	ILE	0	-0.047	-0.029	28.412	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	380	PRO	0	-0.039	-0.015	31.374	0.008	0.008	0.000	0.000	0.000	0.000
369	A	381	SER	0	0.034	0.010	34.508	0.008	0.008	0.000	0.000	0.000	0.000
370	A	382	ALA	0	0.005	0.018	37.723	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	THR	0	-0.010	-0.026	39.354	0.002	0.002	0.000	0.000	0.000	0.000
372	A	384	SER	0	-0.041	0.003	42.226	0.001	0.001	0.000	0.000	0.000	0.000
373	A	385	TYR	0	-0.040	-0.043	44.649	0.000	0.000	0.000	0.000	0.000	0.000
374	A	386	LEU	0	-0.045	-0.019	42.670	0.005	0.005	0.000	0.000	0.000	0.000
375	A	387	LYS	1	0.852	0.916	44.689	0.052	0.052	0.000	0.000	0.000	0.000
376	A	388	LEU	0	0.042	0.034	41.852	0.001	0.001	0.000	0.000	0.000	0.000

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