FMO DATABASE

FMODB ID: MNNKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6092456.497106
FMO2-HF: Nuclear repulsion	5945236.385653
FMO2-HF: Total energy	-147220.111453
FMO2-MP2: Total energy	-147657.404904

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.
-5.639	-1.083	0.92	-1.71	-3.764	-0.002

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 : -0.024 / 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	0.051	0.027	2.936	-2.217	0.372	0.307	-1.101	-1.796	-0.003
4	A	16	TYR	0	0.001	-0.016	6.156	0.439	0.439	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.875	0.913	9.857	0.093	0.093	0.000	0.000	0.000	0.000
6	A	18	PRO	0	0.011	-0.008	12.423	0.140	0.140	0.000	0.000	0.000	0.000
7	A	19	GLY	0	0.063	0.029	15.704	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	20	MET	0	-0.011	0.039	12.497	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.002	0.020	16.443	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	22	VAL	0	0.003	-0.001	12.365	0.054	0.054	0.000	0.000	0.000	0.000
11	A	23	PRO	0	-0.013	0.008	13.331	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.007	0.012	15.366	0.068	0.068	0.000	0.000	0.000	0.000
13	A	25	PHE	0	-0.036	-0.023	12.201	0.071	0.071	0.000	0.000	0.000	0.000
14	A	26	SER	0	0.059	0.035	17.317	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	27	ALA	0	0.094	0.038	18.028	0.100	0.100	0.000	0.000	0.000	0.000
16	A	28	ALA	0	0.009	0.010	18.379	0.079	0.079	0.000	0.000	0.000	0.000
17	A	29	GLY	0	-0.024	-0.009	17.603	0.061	0.061	0.000	0.000	0.000	0.000
18	A	30	LEU	0	0.000	-0.007	12.500	0.180	0.180	0.000	0.000	0.000	0.000
19	A	31	LEU	0	0.036	0.023	13.956	0.220	0.220	0.000	0.000	0.000	0.000
20	A	32	LYS	1	0.880	0.958	14.173	-1.486	-1.486	0.000	0.000	0.000	0.000
21	A	33	ASN	0	-0.036	-0.007	12.848	-0.147	-0.147	0.000	0.000	0.000	0.000
22	A	34	GLY	0	0.092	0.030	15.577	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	35	ARG	1	0.934	0.959	12.981	-1.239	-1.239	0.000	0.000	0.000	0.000
24	A	36	TYR	0	0.035	0.000	10.141	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.020	-0.016	15.923	-0.181	-0.181	0.000	0.000	0.000	0.000
26	A	38	PHE	0	-0.017	-0.008	18.379	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	39	LEU	0	0.007	0.001	15.300	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.008	-0.002	18.752	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	41	GLN	0	0.028	0.020	21.386	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	42	GLN	0	0.000	0.000	21.116	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	43	ILE	0	-0.024	-0.008	20.829	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.829	-0.897	23.687	0.319	0.319	0.000	0.000	0.000	0.000
33	A	45	THR	0	-0.049	-0.008	26.623	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.016	-0.015	23.493	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.038	-0.036	27.512	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.073	-0.038	29.036	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.060	-0.019	30.843	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	50	PRO	0	0.017	0.003	32.709	0.010	0.010	0.000	0.000	0.000	0.000
39	A	51	THR	0	0.031	-0.008	30.924	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	52	GLU	-1	-0.964	-0.971	31.828	0.272	0.272	0.000	0.000	0.000	0.000
41	A	53	GLN	0	0.031	0.003	33.085	0.005	0.005	0.000	0.000	0.000	0.000
42	A	54	TYR	0	-0.019	-0.029	24.474	0.007	0.007	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.038	0.018	28.143	0.026	0.026	0.000	0.000	0.000	0.000
44	A	56	GLN	0	-0.022	-0.010	28.567	0.019	0.019	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.032	-0.014	29.330	0.002	0.002	0.000	0.000	0.000	0.000
46	A	58	TYR	0	0.021	-0.002	24.462	0.004	0.004	0.000	0.000	0.000	0.000
47	A	59	GLU	-1	-0.887	-0.909	23.760	0.540	0.540	0.000	0.000	0.000	0.000
48	A	60	ALA	0	0.028	0.016	23.829	0.043	0.043	0.000	0.000	0.000	0.000
49	A	61	LEU	0	-0.007	0.006	22.718	0.012	0.012	0.000	0.000	0.000	0.000
50	A	62	VAL	0	0.010	0.005	18.410	0.029	0.029	0.000	0.000	0.000	0.000
51	A	63	TYR	0	0.006	-0.009	19.763	0.090	0.090	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.954	0.983	21.003	-0.289	-0.289	0.000	0.000	0.000	0.000
53	A	65	PHE	0	-0.017	-0.006	15.366	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	VAL	0	0.013	-0.014	15.123	0.023	0.023	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.924	-0.965	16.812	0.555	0.555	0.000	0.000	0.000	0.000
56	A	68	PHE	0	-0.029	-0.005	19.403	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.019	-0.012	14.534	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	70	GLN	0	-0.021	-0.020	14.666	0.079	0.079	0.000	0.000	0.000	0.000
59	A	71	VAL	0	-0.004	-0.015	9.323	0.156	0.156	0.000	0.000	0.000	0.000
60	A	72	LEU	0	0.006	0.014	9.780	0.065	0.065	0.000	0.000	0.000	0.000
61	A	73	PRO	0	-0.019	-0.006	8.421	0.266	0.266	0.000	0.000	0.000	0.000
62	A	74	ILE	0	-0.008	-0.002	9.650	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.914	0.936	10.762	0.527	0.527	0.000	0.000	0.000	0.000
64	A	76	LEU	0	0.000	-0.018	10.285	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.950	-0.959	9.368	-1.249	-1.249	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.868	-0.919	6.645	-2.062	-2.062	0.000	0.000	0.000	0.000
67	A	79	PRO	0	-0.037	-0.019	2.735	-1.586	-0.026	0.612	-0.551	-1.620	0.001
68	A	80	LEU	0	0.031	0.008	4.519	0.622	0.740	-0.001	-0.013	-0.103	0.000
69	A	81	CYS	0	-0.067	-0.043	5.396	1.592	1.592	0.000	0.000	0.000	0.000
70	A	82	SER	0	-0.006	-0.002	6.478	-0.148	-0.148	0.000	0.000	0.000	0.000
71	A	83	LEU	0	0.015	0.021	7.954	-0.257	-0.257	0.000	0.000	0.000	0.000
72	A	84	MET	0	0.015	0.009	10.792	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	85	ASN	0	0.006	-0.010	6.786	-0.739	-0.739	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.841	-0.934	8.980	0.238	0.238	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.001	0.018	11.421	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	88	LEU	0	-0.014	-0.022	13.285	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	89	LEU	0	-0.025	-0.013	9.784	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.829	0.912	14.145	-0.406	-0.406	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.031	0.024	16.155	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	92	VAL	0	-0.018	-0.024	16.602	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.004	-0.008	14.502	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	94	SER	0	0.049	-0.002	18.460	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	95	LEU	0	-0.048	-0.005	20.712	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	96	ASN	0	0.010	-0.007	21.295	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	97	HIS	0	0.033	0.028	21.642	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	98	TYR	0	-0.006	-0.023	23.606	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	99	ILE	0	-0.019	-0.008	26.293	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	100	GLN	0	-0.020	-0.004	25.579	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	101	ASN	0	-0.085	-0.050	27.387	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	102	HIS	1	0.832	0.931	29.840	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	103	PRO	0	0.044	0.026	31.865	0.013	0.013	0.000	0.000	0.000	0.000
92	A	104	GLU	-1	-0.860	-0.930	33.269	0.102	0.102	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.027	0.002	31.286	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	106	THR	0	0.004	-0.023	33.223	0.014	0.014	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.061	0.007	32.513	0.007	0.007	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.013	0.025	31.595	0.015	0.015	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.791	-0.879	31.216	0.120	0.120	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.844	0.926	28.133	-0.190	-0.190	0.000	0.000	0.000	0.000
99	A	111	TYR	0	-0.030	-0.017	26.890	0.012	0.012	0.000	0.000	0.000	0.000
100	A	112	ALA	0	0.043	0.027	26.836	0.015	0.015	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.034	-0.005	23.425	0.004	0.004	0.000	0.000	0.000	0.000
102	A	114	PHE	0	-0.004	-0.009	19.915	0.014	0.014	0.000	0.000	0.000	0.000
103	A	115	SER	0	-0.002	-0.017	21.831	0.028	0.028	0.000	0.000	0.000	0.000
104	A	116	ALA	0	0.004	0.003	22.760	0.011	0.011	0.000	0.000	0.000	0.000
105	A	117	GLY	0	0.027	0.005	19.906	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.060	-0.021	17.089	0.030	0.030	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.025	-0.021	17.961	0.044	0.044	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.008	0.024	18.072	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.787	-0.894	14.333	0.098	0.098	0.000	0.000	0.000	0.000
110	A	122	VAL	0	0.003	0.007	17.871	0.002	0.002	0.000	0.000	0.000	0.000
111	A	123	ALA	0	0.038	0.008	19.465	0.002	0.002	0.000	0.000	0.000	0.000
112	A	124	HIS	0	-0.054	-0.025	15.044	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	125	ALA	0	0.002	0.007	17.869	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	126	VAL	0	-0.044	-0.025	18.747	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.029	-0.021	19.998	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	128	ASN	0	0.011	0.023	15.239	-0.073	-0.073	0.000	0.000	0.000	0.000
117	A	129	GLN	0	-0.076	-0.057	15.879	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.889	0.975	19.220	0.045	0.045	0.000	0.000	0.000	0.000
119	A	131	ILE	0	0.023	0.018	17.325	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.035	-0.018	20.975	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	133	ILE	0	0.046	0.028	21.836	0.019	0.019	0.000	0.000	0.000	0.000
122	A	134	THR	0	-0.052	-0.035	22.364	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.790	-0.873	24.011	0.159	0.159	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.892	-0.960	22.958	0.229	0.229	0.000	0.000	0.000	0.000
125	A	137	GLU	-1	-0.911	-0.955	23.126	0.129	0.129	0.000	0.000	0.000	0.000
126	A	138	GLY	0	-0.023	-0.013	23.155	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	139	ASN	0	-0.146	-0.104	23.976	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	140	PHE	0	0.001	0.024	26.346	0.026	0.026	0.000	0.000	0.000	0.000
129	A	141	ILE	0	-0.022	-0.004	26.684	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.842	0.916	27.091	-0.221	-0.221	0.000	0.000	0.000	0.000
131	A	143	GLN	0	0.037	0.033	25.761	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	144	TRP	0	-0.030	-0.028	19.631	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	145	ASN	0	0.019	-0.002	25.037	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	146	PRO	0	0.040	0.025	22.923	0.013	0.013	0.000	0.000	0.000	0.000
135	A	147	PHE	0	0.008	0.000	25.021	0.015	0.015	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.072	-0.036	28.221	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.034	0.041	26.883	0.001	0.001	0.000	0.000	0.000	0.000
138	A	150	PRO	0	0.010	0.016	22.369	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	151	LEU	0	-0.007	-0.009	18.744	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	152	ILE	0	-0.052	-0.036	21.005	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.834	-0.905	23.749	0.290	0.290	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.913	-0.936	26.547	0.209	0.209	0.000	0.000	0.000	0.000
143	A	155	VAL	0	0.030	0.014	26.306	0.021	0.021	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.870	-0.961	26.696	0.292	0.292	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.068	-0.031	22.332	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.894	0.955	21.728	-0.301	-0.301	0.000	0.000	0.000	0.000
147	A	159	HIS	0	0.000	-0.007	18.298	0.037	0.037	0.000	0.000	0.000	0.000
148	A	160	TYR	0	0.012	-0.002	14.717	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	161	LYS	1	0.843	0.934	17.728	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	162	ILE	0	0.005	0.006	13.321	0.017	0.017	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.031	-0.015	17.274	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	164	PRO	0	-0.011	-0.016	16.313	0.014	0.014	0.000	0.000	0.000	0.000
153	A	165	LEU	0	-0.043	-0.001	18.679	0.013	0.013	0.000	0.000	0.000	0.000
154	A	166	SER	0	-0.023	-0.022	20.193	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	167	SER	0	0.040	0.028	21.144	0.026	0.026	0.000	0.000	0.000	0.000
156	A	168	TYR	0	-0.017	-0.001	22.339	0.017	0.017	0.000	0.000	0.000	0.000
157	A	169	TYR	0	0.017	-0.031	23.808	0.013	0.013	0.000	0.000	0.000	0.000
158	A	170	GLN	0	0.038	0.016	20.340	0.000	0.000	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.887	0.947	23.614	0.137	0.137	0.000	0.000	0.000	0.000
160	A	172	ASN	0	0.009	-0.001	26.633	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	173	ILE	0	0.037	0.028	20.976	0.023	0.023	0.000	0.000	0.000	0.000
162	A	174	PRO	0	0.029	0.012	25.055	0.027	0.027	0.000	0.000	0.000	0.000
163	A	175	SER	0	-0.046	-0.020	27.580	0.007	0.007	0.000	0.000	0.000	0.000
164	A	176	ILE	0	-0.037	-0.017	24.677	0.014	0.014	0.000	0.000	0.000	0.000
165	A	177	THR	0	0.057	0.028	23.408	0.024	0.024	0.000	0.000	0.000	0.000
166	A	178	PRO	0	0.034	0.014	25.634	0.028	0.028	0.000	0.000	0.000	0.000
167	A	179	ILE	0	-0.043	-0.016	28.872	0.013	0.013	0.000	0.000	0.000	0.000
168	A	180	LEU	0	0.011	0.005	22.899	0.012	0.012	0.000	0.000	0.000	0.000
169	A	181	VAL	0	0.022	0.013	24.616	0.029	0.029	0.000	0.000	0.000	0.000
170	A	182	ARG	1	0.922	0.969	26.461	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	183	GLN	0	-0.063	-0.031	26.812	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.010	-0.016	22.135	0.016	0.016	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.018	0.007	26.182	0.027	0.027	0.000	0.000	0.000	0.000
174	A	186	PRO	0	-0.021	-0.008	27.203	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.887	-0.944	30.362	0.192	0.192	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.903	-0.965	33.842	0.169	0.169	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.023	0.003	30.949	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	190	PHE	0	0.005	-0.012	31.012	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.009	0.011	32.827	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	192	TRP	0	0.020	0.021	31.654	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.001	0.017	29.519	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	194	THR	0	-0.071	-0.045	34.116	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.105	-0.055	37.121	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	196	ASP	-1	-0.834	-0.909	37.297	0.081	0.081	0.000	0.000	0.000	0.000
185	A	197	MET	0	0.021	-0.001	37.151	0.002	0.002	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.949	0.969	37.408	-0.064	-0.064	0.000	0.000	0.000	0.000
187	A	199	VAL	0	0.024	0.012	32.479	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.014	-0.002	32.763	0.001	0.001	0.000	0.000	0.000	0.000
189	A	201	SER	0	0.002	-0.007	32.892	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	202	ASP	-1	-0.807	-0.900	31.132	0.054	0.054	0.000	0.000	0.000	0.000
191	A	203	TRP	0	-0.065	-0.027	26.909	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	204	MET	0	-0.041	-0.021	28.043	0.002	0.002	0.000	0.000	0.000	0.000
193	A	205	GLN	0	0.007	0.017	28.834	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.032	0.012	25.149	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	207	LEU	0	-0.063	-0.039	23.538	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	208	ARG	1	0.782	0.881	24.450	0.006	0.006	0.000	0.000	0.000	0.000
197	A	209	ASP	-1	-0.834	-0.893	20.107	-0.094	-0.094	0.000	0.000	0.000	0.000
198	A	210	ASP	-1	-0.873	-0.945	21.808	-0.183	-0.183	0.000	0.000	0.000	0.000
199	A	211	GLU	-1	-0.901	-0.948	24.339	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	212	GLY	0	-0.064	-0.034	26.817	0.010	0.010	0.000	0.000	0.000	0.000
201	A	213	GLU	-1	-0.913	-0.932	25.144	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	214	GLY	0	-0.038	-0.014	28.255	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.059	-0.041	31.053	0.003	0.003	0.000	0.000	0.000	0.000
204	A	216	GLY	0	0.050	0.017	31.089	0.007	0.007	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.723	0.846	30.271	-0.091	-0.091	0.000	0.000	0.000	0.000
206	A	218	PHE	0	-0.013	-0.019	25.925	0.007	0.007	0.000	0.000	0.000	0.000
207	A	219	GLU	-1	-0.804	-0.891	25.264	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	220	HIS	0	0.035	0.018	24.817	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.029	-0.013	22.033	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	222	LEU	0	0.020	0.008	20.507	0.006	0.006	0.000	0.000	0.000	0.000
211	A	223	GLN	0	0.026	0.005	19.711	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.020	-0.013	19.727	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	225	PHE	0	-0.047	-0.014	12.702	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	226	LYS	1	0.827	0.914	15.494	0.106	0.106	0.000	0.000	0.000	0.000
215	A	227	HIS	0	-0.090	-0.042	15.691	-0.130	-0.130	0.000	0.000	0.000	0.000
216	A	228	LYS	1	0.869	0.932	10.244	0.535	0.535	0.000	0.000	0.000	0.000
217	A	229	ASN	0	-0.031	-0.013	15.471	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	230	ILE	0	-0.050	-0.009	16.497	0.024	0.024	0.000	0.000	0.000	0.000
219	A	231	ASP	-1	-0.870	-0.930	18.051	0.075	0.075	0.000	0.000	0.000	0.000
220	A	232	GLY	0	-0.061	-0.036	16.889	0.029	0.029	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.008	-0.001	17.976	0.002	0.002	0.000	0.000	0.000	0.000
222	A	234	PHE	0	-0.053	-0.022	14.089	0.077	0.077	0.000	0.000	0.000	0.000
223	A	235	ASN	0	0.003	0.007	11.987	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	236	THR	0	0.018	-0.003	7.259	0.196	0.196	0.000	0.000	0.000	0.000
225	A	237	LEU	0	-0.019	0.002	8.140	-0.314	-0.314	0.000	0.000	0.000	0.000
226	A	238	PRO	0	-0.057	-0.012	7.021	0.933	0.933	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.067	0.041	3.862	-0.597	-0.308	0.002	-0.045	-0.245	0.000
228	A	240	LEU	0	-0.067	-0.027	5.846	0.377	0.377	0.000	0.000	0.000	0.000
229	A	241	PRO	0	0.033	0.001	6.971	0.273	0.273	0.000	0.000	0.000	0.000
230	A	242	VAL	0	0.019	0.017	7.786	-0.524	-0.524	0.000	0.000	0.000	0.000
231	A	243	ASN	0	-0.026	-0.010	9.666	-0.163	-0.163	0.000	0.000	0.000	0.000
232	A	244	LEU	0	-0.023	-0.010	9.605	-0.115	-0.115	0.000	0.000	0.000	0.000
233	A	245	GLN	0	0.001	0.002	13.197	0.038	0.038	0.000	0.000	0.000	0.000
234	A	246	ASP	-1	-0.901	-0.946	16.855	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	247	SER	0	0.044	0.002	19.325	0.042	0.042	0.000	0.000	0.000	0.000
236	A	248	PRO	0	0.028	0.018	21.923	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	249	ALA	0	-0.026	-0.007	25.136	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.015	-0.038	23.608	0.003	0.003	0.000	0.000	0.000	0.000
239	A	251	ALA	0	0.051	0.049	23.590	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	252	HIS	0	0.002	-0.007	24.457	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	253	ALA	0	-0.009	-0.003	26.916	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	254	ASP	-1	-0.791	-0.881	21.264	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	255	ALA	0	-0.020	-0.004	22.871	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	256	PHE	0	-0.041	-0.024	23.989	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	257	LEU	0	0.013	0.016	22.689	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	258	ASN	0	-0.041	-0.032	19.127	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	259	TRP	0	0.072	0.024	22.382	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.016	-0.012	25.357	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.908	0.963	20.894	0.230	0.230	0.000	0.000	0.000	0.000
250	A	262	GLU	-1	-0.928	-0.965	21.993	-0.409	-0.409	0.000	0.000	0.000	0.000
251	A	263	ALA	0	-0.003	0.003	24.492	0.000	0.000	0.000	0.000	0.000	0.000
252	A	264	LEU	0	-0.022	-0.010	27.749	0.012	0.012	0.000	0.000	0.000	0.000
253	A	265	ALA	0	-0.041	-0.014	24.589	0.003	0.003	0.000	0.000	0.000	0.000
254	A	266	THR	0	-0.028	-0.009	26.054	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	267	ASN	0	-0.031	-0.018	28.727	0.001	0.001	0.000	0.000	0.000	0.000
256	A	268	GLN	0	-0.034	-0.011	30.103	0.018	0.018	0.000	0.000	0.000	0.000
257	A	269	ILE	0	-0.043	-0.019	30.662	0.013	0.013	0.000	0.000	0.000	0.000
258	A	270	LYS	1	0.859	0.928	34.330	0.127	0.127	0.000	0.000	0.000	0.000
259	A	271	VAL	0	0.038	0.013	33.868	0.003	0.003	0.000	0.000	0.000	0.000
260	A	272	ASN	0	0.040	0.018	37.291	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	THR	0	-0.044	-0.025	40.381	0.005	0.005	0.000	0.000	0.000	0.000
262	A	274	SER	0	-0.044	-0.039	42.919	0.003	0.003	0.000	0.000	0.000	0.000
263	A	275	ASP	-1	-0.843	-0.925	42.762	-0.104	-0.104	0.000	0.000	0.000	0.000
264	A	276	ALA	0	-0.005	0.032	38.638	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	277	GLY	0	0.027	0.012	38.014	0.008	0.008	0.000	0.000	0.000	0.000
266	A	278	VAL	0	-0.013	-0.003	33.122	0.003	0.003	0.000	0.000	0.000	0.000
267	A	279	HIS	0	-0.016	-0.014	36.239	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	280	VAL	0	0.017	0.016	34.344	0.003	0.003	0.000	0.000	0.000	0.000
269	A	281	ILE	0	-0.032	-0.012	36.993	0.001	0.001	0.000	0.000	0.000	0.000
270	A	282	PRO	0	0.004	-0.010	37.837	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	283	GLU	-1	-0.905	-0.958	37.847	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	284	GLY	0	0.048	0.026	34.490	0.005	0.005	0.000	0.000	0.000	0.000
273	A	285	VAL	0	-0.044	-0.020	30.652	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	286	PHE	0	-0.006	0.002	34.108	0.006	0.006	0.000	0.000	0.000	0.000
275	A	287	LEU	0	-0.011	-0.015	30.610	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	288	GLU	-1	-0.742	-0.834	35.296	-0.068	-0.068	0.000	0.000	0.000	0.000
277	A	289	LYS	1	0.930	0.969	37.378	0.031	0.031	0.000	0.000	0.000	0.000
278	A	290	THR	0	-0.164	-0.105	38.130	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	291	GLY	0	0.068	0.033	38.959	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	292	ILE	0	0.007	0.011	32.361	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	293	PHE	0	0.015	0.004	31.410	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	294	LYS	1	0.876	0.935	34.696	0.077	0.077	0.000	0.000	0.000	0.000
283	A	295	GLN	0	0.020	0.019	35.011	0.002	0.002	0.000	0.000	0.000	0.000
284	A	296	TYR	0	0.008	0.011	27.783	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.045	-0.035	32.922	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	298	ASP	-1	-0.906	-0.962	34.821	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	299	LEU	0	-0.070	-0.016	31.364	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	300	HIS	1	0.816	0.915	28.262	0.204	0.204	0.000	0.000	0.000	0.000
289	A	301	VAL	0	0.070	0.027	32.685	0.007	0.007	0.000	0.000	0.000	0.000
290	A	302	ASN	0	-0.016	-0.006	29.435	0.010	0.010	0.000	0.000	0.000	0.000
291	A	303	VAL	0	-0.006	0.006	28.681	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	304	PRO	0	0.004	0.008	30.114	0.009	0.009	0.000	0.000	0.000	0.000
293	A	305	VAL	0	-0.010	-0.003	30.991	0.013	0.013	0.000	0.000	0.000	0.000
294	A	306	ASN	0	0.061	0.042	33.754	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	307	LEU	0	0.077	0.021	35.368	0.002	0.002	0.000	0.000	0.000	0.000
296	A	308	PHE	0	-0.062	-0.027	36.012	0.001	0.001	0.000	0.000	0.000	0.000
297	A	309	THR	0	0.036	-0.002	32.196	0.008	0.008	0.000	0.000	0.000	0.000
298	A	310	VAL	0	0.020	0.024	29.908	0.005	0.005	0.000	0.000	0.000	0.000
299	A	311	TYR	0	0.014	-0.007	31.657	0.002	0.002	0.000	0.000	0.000	0.000
300	A	312	GLN	0	0.003	0.002	33.743	0.003	0.003	0.000	0.000	0.000	0.000
301	A	313	GLN	0	0.016	0.010	28.435	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	314	PHE	0	0.042	0.011	27.721	0.004	0.004	0.000	0.000	0.000	0.000
303	A	315	GLY	0	-0.002	-0.005	30.092	0.005	0.005	0.000	0.000	0.000	0.000
304	A	316	ASN	0	-0.036	-0.025	29.291	0.010	0.010	0.000	0.000	0.000	0.000
305	A	317	LEU	0	-0.024	-0.011	23.356	0.018	0.018	0.000	0.000	0.000	0.000
306	A	318	PHE	0	-0.021	-0.025	25.679	0.008	0.008	0.000	0.000	0.000	0.000
307	A	319	GLY	0	0.043	0.029	28.988	0.004	0.004	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.025	0.002	31.263	0.002	0.002	0.000	0.000	0.000	0.000
309	A	321	THR	0	-0.070	-0.031	34.524	0.001	0.001	0.000	0.000	0.000	0.000
310	A	322	LYS	1	0.862	0.927	30.902	-0.083	-0.083	0.000	0.000	0.000	0.000
311	A	323	LEU	0	0.044	0.012	34.946	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	324	SER	0	-0.024	-0.029	31.638	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	325	GLY	0	0.005	0.009	31.529	0.003	0.003	0.000	0.000	0.000	0.000
314	A	326	ILE	0	-0.006	-0.012	32.449	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.870	-0.917	30.028	0.009	0.009	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.047	-0.043	27.450	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	329	ARG	1	0.886	0.935	33.132	0.022	0.022	0.000	0.000	0.000	0.000
318	A	330	PHE	0	0.002	-0.012	36.579	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.788	-0.891	39.010	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	332	GLN	0	-0.052	-0.009	41.237	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	333	LEU	0	0.024	0.041	40.691	0.002	0.002	0.000	0.000	0.000	0.000
322	A	334	PHE	0	0.006	-0.015	45.045	0.000	0.000	0.000	0.000	0.000	0.000
323	A	335	SER	0	-0.003	0.002	48.412	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	336	GLU	-1	-0.803	-0.909	50.119	-0.041	-0.041	0.000	0.000	0.000	0.000
325	A	337	TYR	0	0.014	0.015	51.409	0.002	0.002	0.000	0.000	0.000	0.000
326	A	338	PRO	0	-0.019	-0.024	54.106	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	339	ASP	-1	-0.812	-0.886	50.987	-0.064	-0.064	0.000	0.000	0.000	0.000
328	A	340	ALA	0	0.073	0.044	50.041	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	341	LEU	0	-0.008	-0.018	51.828	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	342	LYS	1	0.957	0.982	54.627	0.043	0.043	0.000	0.000	0.000	0.000
331	A	343	ARG	1	0.936	0.963	49.064	0.072	0.072	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.992	0.994	48.709	0.057	0.057	0.000	0.000	0.000	0.000
333	A	345	SER	0	-0.082	-0.039	54.446	0.002	0.002	0.000	0.000	0.000	0.000
334	A	346	LYS	1	0.891	0.948	57.719	0.050	0.050	0.000	0.000	0.000	0.000
335	A	347	MET	0	0.020	0.007	51.670	0.000	0.000	0.000	0.000	0.000	0.000
336	A	348	GLY	0	0.012	0.026	54.658	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	349	PHE	0	0.046	0.015	52.955	0.002	0.002	0.000	0.000	0.000	0.000
338	A	350	ALA	0	-0.021	-0.006	55.611	0.003	0.003	0.000	0.000	0.000	0.000
339	A	351	GLY	0	0.045	0.014	57.517	0.002	0.002	0.000	0.000	0.000	0.000
340	A	352	LEU	0	-0.005	0.008	60.338	0.002	0.002	0.000	0.000	0.000	0.000
341	A	353	ILE	0	-0.029	-0.020	58.694	0.002	0.002	0.000	0.000	0.000	0.000
342	A	354	GLY	0	0.011	0.007	61.342	0.002	0.002	0.000	0.000	0.000	0.000
343	A	355	ILE	0	0.026	0.030	59.710	0.002	0.002	0.000	0.000	0.000	0.000
344	A	356	ARG	1	0.853	0.919	55.827	0.027	0.027	0.000	0.000	0.000	0.000
345	A	357	ARG	1	0.964	0.977	57.978	0.027	0.027	0.000	0.000	0.000	0.000
346	A	358	ALA	0	0.014	0.002	54.802	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	359	SER	0	0.047	0.030	50.415	0.002	0.002	0.000	0.000	0.000	0.000
348	A	360	PRO	0	-0.049	-0.033	51.407	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	361	THR	0	-0.047	-0.039	47.530	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	362	ARG	1	0.778	0.867	42.434	0.072	0.072	0.000	0.000	0.000	0.000
351	A	363	GLU	-1	-0.766	-0.871	41.791	-0.052	-0.052	0.000	0.000	0.000	0.000
352	A	364	GLY	0	0.010	-0.017	38.685	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	365	VAL	0	-0.019	0.009	32.924	0.008	0.008	0.000	0.000	0.000	0.000
354	A	366	LEU	0	-0.015	-0.006	35.404	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	367	ILE	0	-0.009	-0.014	28.763	0.010	0.010	0.000	0.000	0.000	0.000
356	A	368	ALA	0	0.045	0.013	32.338	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.772	-0.857	27.607	-0.075	-0.075	0.000	0.000	0.000	0.000
358	A	370	PRO	0	0.031	-0.007	28.595	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	371	ASN	0	0.018	0.016	25.438	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	372	LEU	0	0.030	0.032	23.161	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	373	ILE	0	-0.088	-0.054	24.322	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	374	PHE	0	0.026	-0.006	25.560	-0.025	-0.025	0.000	0.000	0.000	0.000
363	A	375	THR	0	0.007	-0.013	20.729	0.005	0.005	0.000	0.000	0.000	0.000
364	A	376	ARG	1	0.891	0.946	18.943	0.420	0.420	0.000	0.000	0.000	0.000
365	A	377	GLY	0	0.023	0.019	23.200	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.915	-0.938	26.773	-0.164	-0.164	0.000	0.000	0.000	0.000
367	A	379	ILE	0	-0.036	-0.024	28.335	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	380	PRO	0	-0.034	-0.007	31.509	0.007	0.007	0.000	0.000	0.000	0.000
369	A	381	SER	0	0.032	0.009	34.811	0.007	0.007	0.000	0.000	0.000	0.000
370	A	382	ALA	0	0.018	0.022	37.947	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	383	THR	0	0.047	0.007	39.829	0.000	0.000	0.000	0.000	0.000	0.000
372	A	384	SER	0	-0.090	-0.025	42.600	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	TYR	0	-0.094	-0.081	44.550	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	386	LEU	0	-0.024	0.004	42.654	0.005	0.005	0.000	0.000	0.000	0.000
375	A	387	LYS	1	0.900	0.952	44.481	0.040	0.040	0.000	0.000	0.000	0.000
376	A	388	LEU	0	0.052	0.027	42.050	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)