FMO DATABASE

FMODB ID: 7G13K

Calculation Name: 3MKR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MKR

Chain ID: A

ChEMBL ID:

UniProt ID: Q27954

Base Structure: X-ray

Registration Date: 2023-06-20

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	291
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4087501.28284
FMO2-HF: Nuclear repulsion	3970547.584296
FMO2-HF: Total energy	-116953.698545
FMO2-MP2: Total energy	-117292.075503

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:17:ASP)

Summations of interaction energy for fragment #1(A:17:ASP)

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.
-41.251	-41.364	31.623	-15.279	-16.231	0.184

Interaction energy analysis for fragmet #1(A:17:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.763 / q_NPA : -0.875

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	19	LEU	0	-0.043	-0.027	1.959	-26.380	-22.647	7.286	-5.580	-5.438	0.065
4	A	20	PHE	0	0.027	0.022	2.375	-7.905	-5.657	1.161	-0.844	-2.565	0.006
5	A	21	ASP	-1	-0.874	-0.939	3.960	28.813	29.143	0.025	-0.066	-0.290	0.000
6	A	22	VAL	0	-0.005	-0.004	6.422	-3.531	-3.531	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.800	0.894	1.845	-142.370	-149.908	22.964	-8.470	-6.956	0.115
8	A	24	ASN	0	0.035	0.034	6.936	-7.461	-7.461	0.000	0.000	0.000	0.000
9	A	25	ALA	0	0.034	0.012	8.757	-3.405	-3.405	0.000	0.000	0.000	0.000
10	A	26	PHE	0	-0.061	-0.039	10.319	-3.236	-3.236	0.000	0.000	0.000	0.000
11	A	27	TYR	0	-0.051	-0.056	6.850	-0.890	-0.890	0.000	0.000	0.000	0.000
12	A	28	ILE	0	0.021	0.021	12.210	-2.111	-2.111	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.026	0.025	14.717	-1.797	-1.797	0.000	0.000	0.000	0.000
14	A	30	SER	0	-0.013	-0.012	14.928	-0.954	-0.954	0.000	0.000	0.000	0.000
15	A	31	TYR	0	0.026	-0.006	15.173	0.138	0.138	0.000	0.000	0.000	0.000
16	A	32	GLN	0	0.013	-0.005	15.733	0.301	0.301	0.000	0.000	0.000	0.000
17	A	33	GLN	0	-0.040	-0.008	12.736	-1.361	-1.361	0.000	0.000	0.000	0.000
18	A	34	CYS	0	-0.010	0.010	10.201	0.219	0.219	0.000	0.000	0.000	0.000
19	A	35	ILE	0	0.022	0.007	11.916	1.122	1.122	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.033	-0.001	14.545	-0.457	-0.457	0.000	0.000	0.000	0.000
21	A	37	GLU	-1	-0.838	-0.922	10.149	26.955	26.955	0.000	0.000	0.000	0.000
22	A	38	ALA	0	0.026	0.013	9.685	0.910	0.910	0.000	0.000	0.000	0.000
23	A	39	GLN	0	-0.033	-0.022	10.741	-0.877	-0.877	0.000	0.000	0.000	0.000
24	A	40	ARG	1	0.890	0.950	12.839	-18.721	-18.721	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.057	0.044	7.063	-1.777	-1.777	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.782	0.875	10.116	-24.157	-24.157	0.000	0.000	0.000	0.000
27	A	43	PRO	0	0.033	0.012	9.865	2.182	2.182	0.000	0.000	0.000	0.000
28	A	44	SER	0	-0.024	-0.008	6.918	0.878	0.878	0.000	0.000	0.000	0.000
29	A	45	SER	0	-0.010	-0.020	8.534	-1.926	-1.926	0.000	0.000	0.000	0.000
30	A	46	PRO	0	0.011	0.011	10.555	1.221	1.221	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.853	-0.937	9.186	24.788	24.788	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.795	0.879	2.861	-58.585	-57.664	0.188	-0.313	-0.797	-0.002
33	A	49	ASP	-1	-0.838	-0.897	7.702	24.742	24.742	0.000	0.000	0.000	0.000
34	A	50	VAL	0	0.038	0.016	10.753	-0.530	-0.530	0.000	0.000	0.000	0.000
35	A	51	GLU	-1	-0.819	-0.892	4.754	67.870	68.063	-0.001	-0.006	-0.185	0.000
36	A	52	ARG	1	0.718	0.806	8.057	-24.716	-24.716	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.807	-0.877	8.720	21.633	21.633	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.022	-0.012	10.267	-2.045	-2.045	0.000	0.000	0.000	0.000
39	A	55	PHE	0	-0.002	-0.005	7.303	-1.334	-1.334	0.000	0.000	0.000	0.000
40	A	56	LEU	0	-0.006	0.012	10.630	-2.171	-2.171	0.000	0.000	0.000	0.000
41	A	57	TYR	0	-0.029	-0.061	13.085	-1.502	-1.502	0.000	0.000	0.000	0.000
42	A	58	ARG	1	0.844	0.913	11.566	-27.040	-27.040	0.000	0.000	0.000	0.000
43	A	59	ALA	0	0.014	0.010	13.808	-1.421	-1.421	0.000	0.000	0.000	0.000
44	A	60	TYR	0	0.007	-0.014	15.670	-1.562	-1.562	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.026	0.001	18.308	-1.201	-1.201	0.000	0.000	0.000	0.000
46	A	62	ALA	0	0.016	0.020	17.601	-0.993	-0.993	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.041	-0.018	19.023	-1.816	-1.816	0.000	0.000	0.000	0.000
48	A	64	ARG	1	0.896	0.954	21.681	-13.494	-13.494	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.849	0.926	22.037	-14.294	-14.294	0.000	0.000	0.000	0.000
50	A	66	TYR	0	0.021	-0.011	23.223	0.037	0.037	0.000	0.000	0.000	0.000
51	A	67	GLY	0	0.024	0.020	24.396	0.153	0.153	0.000	0.000	0.000	0.000
52	A	68	VAL	0	0.052	0.029	20.786	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.001	-0.002	19.395	0.337	0.337	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.058	-0.025	21.503	0.070	0.070	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.940	-0.954	24.855	11.396	11.396	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.899	-0.924	20.265	15.438	15.438	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.034	0.007	18.162	0.212	0.212	0.000	0.000	0.000	0.000
58	A	74	LYS	1	0.970	0.986	21.661	-13.957	-13.957	0.000	0.000	0.000	0.000
59	A	75	PRO	0	0.052	0.012	23.248	0.607	0.607	0.000	0.000	0.000	0.000
60	A	76	SER	0	-0.042	-0.019	23.262	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.047	-0.021	18.966	0.429	0.429	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.065	0.036	16.057	-0.581	-0.581	0.000	0.000	0.000	0.000
63	A	79	PRO	0	0.028	0.007	17.868	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.802	-0.900	13.030	20.893	20.893	0.000	0.000	0.000	0.000
65	A	81	LEU	0	0.019	0.003	14.188	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	82	GLN	0	-0.047	-0.030	17.035	-1.006	-1.006	0.000	0.000	0.000	0.000
67	A	83	ALA	0	0.034	0.031	17.647	-0.752	-0.752	0.000	0.000	0.000	0.000
68	A	84	VAL	0	0.002	-0.014	15.018	-0.504	-0.504	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.803	0.891	18.301	-13.617	-13.617	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.020	0.001	21.628	-0.751	-0.751	0.000	0.000	0.000	0.000
71	A	87	PHE	0	0.028	0.003	19.050	-0.617	-0.617	0.000	0.000	0.000	0.000
72	A	88	ALA	0	0.026	0.002	21.620	-0.512	-0.512	0.000	0.000	0.000	0.000
73	A	89	GLU	-1	-0.865	-0.909	23.218	11.003	11.003	0.000	0.000	0.000	0.000
74	A	90	TYR	0	-0.024	-0.051	25.382	-0.458	-0.458	0.000	0.000	0.000	0.000
75	A	91	LEU	0	-0.007	0.006	22.408	-0.533	-0.533	0.000	0.000	0.000	0.000
76	A	92	ALA	0	-0.039	-0.014	26.424	-0.463	-0.463	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.028	-0.015	28.758	-0.581	-0.581	0.000	0.000	0.000	0.000
78	A	94	HIS	0	0.003	-0.010	30.871	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.006	-0.003	32.980	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.830	0.892	30.059	-10.925	-10.925	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.843	0.934	28.969	-10.873	-10.873	0.000	0.000	0.000	0.000
82	A	98	ASP	-1	-0.820	-0.899	31.282	9.508	9.508	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.047	-0.030	33.400	0.048	0.048	0.000	0.000	0.000	0.000
84	A	100	ILE	0	-0.041	-0.004	26.947	0.094	0.094	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.036	0.014	28.540	0.283	0.283	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.018	0.014	29.842	0.069	0.069	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.879	-0.919	29.272	10.304	10.304	0.000	0.000	0.000	0.000
88	A	104	LEU	0	0.022	0.019	23.984	0.254	0.254	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.822	-0.891	27.377	11.116	11.116	0.000	0.000	0.000	0.000
90	A	106	ARG	1	0.776	0.891	29.694	-10.083	-10.083	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.925	-0.985	24.794	13.241	13.241	0.000	0.000	0.000	0.000
92	A	108	MET	0	-0.047	-0.021	22.365	0.311	0.311	0.000	0.000	0.000	0.000
93	A	109	SER	0	-0.071	-0.042	26.592	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	110	ARG	1	0.848	0.926	29.942	-9.948	-9.948	0.000	0.000	0.000	0.000
95	A	111	SER	0	0.018	-0.002	24.900	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.004	-0.011	25.449	-0.235	-0.235	0.000	0.000	0.000	0.000
97	A	113	ASP	-1	-0.813	-0.878	19.096	17.670	17.670	0.000	0.000	0.000	0.000
98	A	114	VAL	0	-0.023	-0.011	17.975	-0.202	-0.202	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.044	-0.035	15.112	0.966	0.966	0.000	0.000	0.000	0.000
100	A	116	ASN	0	-0.029	-0.018	14.351	2.881	2.881	0.000	0.000	0.000	0.000
101	A	117	THR	0	0.050	0.007	10.669	-0.513	-0.513	0.000	0.000	0.000	0.000
102	A	118	THR	0	-0.014	-0.009	12.138	0.281	0.281	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.011	0.004	13.699	-0.777	-0.777	0.000	0.000	0.000	0.000
104	A	120	LEU	0	0.001	0.015	16.086	-0.821	-0.821	0.000	0.000	0.000	0.000
105	A	121	LEU	0	0.025	0.006	12.572	-1.031	-1.031	0.000	0.000	0.000	0.000
106	A	122	MET	0	-0.065	-0.009	15.019	-0.985	-0.985	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.033	0.023	18.317	-0.946	-0.946	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.044	0.016	19.014	-0.822	-0.822	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.052	-0.042	18.171	-0.481	-0.481	0.000	0.000	0.000	0.000
110	A	126	ILE	0	0.001	-0.003	20.797	-0.671	-0.671	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.033	-0.047	23.869	-0.423	-0.423	0.000	0.000	0.000	0.000
112	A	128	PHE	0	-0.028	-0.010	22.502	-0.622	-0.622	0.000	0.000	0.000	0.000
113	A	129	TYR	0	-0.048	-0.033	22.475	-0.579	-0.579	0.000	0.000	0.000	0.000
114	A	130	ASP	-1	-0.853	-0.905	26.550	10.274	10.274	0.000	0.000	0.000	0.000
115	A	131	GLN	0	-0.078	-0.028	28.472	-0.229	-0.229	0.000	0.000	0.000	0.000
116	A	132	ASN	0	0.037	0.027	28.627	-0.366	-0.366	0.000	0.000	0.000	0.000
117	A	133	PRO	0	0.036	0.009	26.616	0.457	0.457	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.891	-0.947	26.381	10.901	10.901	0.000	0.000	0.000	0.000
119	A	135	ALA	0	0.009	0.014	27.146	0.286	0.286	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.020	0.016	22.959	0.535	0.535	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.005	-0.002	22.199	0.691	0.691	0.000	0.000	0.000	0.000
122	A	138	ARG	1	0.900	0.946	22.900	-10.829	-10.829	0.000	0.000	0.000	0.000
123	A	139	THR	0	0.006	-0.008	19.868	0.166	0.166	0.000	0.000	0.000	0.000
124	A	140	LEU	0	-0.014	-0.016	16.803	0.725	0.725	0.000	0.000	0.000	0.000
125	A	141	HIS	0	-0.056	-0.019	18.564	0.727	0.727	0.000	0.000	0.000	0.000
126	A	142	GLN	0	-0.050	-0.024	20.595	-0.499	-0.499	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.011	0.003	16.209	0.325	0.325	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.939	-0.974	14.375	20.194	20.194	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.022	-0.020	9.392	1.659	1.659	0.000	0.000	0.000	0.000
130	A	146	LEU	0	0.102	0.029	8.793	-1.662	-1.662	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.734	-0.843	9.448	29.048	29.048	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.021	0.022	11.263	-1.576	-1.576	0.000	0.000	0.000	0.000
133	A	149	MET	0	0.016	0.053	13.879	-1.281	-1.281	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.049	0.016	13.458	-1.498	-1.498	0.000	0.000	0.000	0.000
135	A	151	MET	0	-0.024	-0.006	15.163	-1.143	-1.143	0.000	0.000	0.000	0.000
136	A	152	THR	0	-0.005	-0.028	17.094	-1.494	-1.494	0.000	0.000	0.000	0.000
137	A	153	VAL	0	-0.023	-0.012	18.671	-1.112	-1.112	0.000	0.000	0.000	0.000
138	A	154	GLN	0	-0.025	-0.008	18.564	-1.176	-1.176	0.000	0.000	0.000	0.000
139	A	155	ILE	0	-0.021	-0.010	21.103	-0.860	-0.860	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.023	-0.029	22.863	-0.789	-0.789	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.032	-0.015	23.354	-0.587	-0.587	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.878	0.950	25.424	-11.953	-11.953	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.044	-0.016	27.254	-0.439	-0.439	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.876	-0.930	29.427	9.732	9.732	0.000	0.000	0.000	0.000
145	A	161	ARG	1	0.837	0.922	28.727	-10.330	-10.330	0.000	0.000	0.000	0.000
146	A	162	LEU	0	0.033	0.002	26.654	0.402	0.402	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.816	-0.899	27.169	10.814	10.814	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.025	-0.022	26.137	0.154	0.154	0.000	0.000	0.000	0.000
149	A	165	ALA	0	0.054	0.037	23.218	0.512	0.512	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.921	0.957	22.497	-10.875	-10.875	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.809	0.913	23.468	-10.725	-10.725	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.771	-0.887	19.461	16.192	16.192	0.000	0.000	0.000	0.000
153	A	169	LEU	0	0.008	0.009	18.051	0.729	0.729	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.944	0.969	18.611	-11.726	-11.726	0.000	0.000	0.000	0.000
155	A	171	LYS	1	0.861	0.929	18.068	-16.069	-16.069	0.000	0.000	0.000	0.000
156	A	172	MET	0	-0.015	0.004	14.352	0.931	0.931	0.000	0.000	0.000	0.000
157	A	173	GLN	0	-0.098	-0.063	14.628	0.619	0.619	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.948	-0.979	16.589	15.346	15.346	0.000	0.000	0.000	0.000
159	A	175	GLN	0	-0.101	-0.043	11.216	1.948	1.948	0.000	0.000	0.000	0.000
160	A	176	ASP	-1	-0.859	-0.946	9.054	31.175	31.175	0.000	0.000	0.000	0.000
161	A	177	GLU	-1	-0.812	-0.895	12.463	16.661	16.661	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.931	-0.947	11.713	19.587	19.587	0.000	0.000	0.000	0.000
163	A	179	ALA	0	-0.060	-0.013	9.167	0.999	0.999	0.000	0.000	0.000	0.000
164	A	180	THR	0	-0.012	-0.041	10.174	-1.464	-1.464	0.000	0.000	0.000	0.000
165	A	181	LEU	0	-0.025	-0.002	9.610	-2.284	-2.284	0.000	0.000	0.000	0.000
166	A	182	THR	0	0.050	0.005	11.798	-1.364	-1.364	0.000	0.000	0.000	0.000
167	A	183	GLN	0	-0.013	-0.007	13.900	-2.525	-2.525	0.000	0.000	0.000	0.000
168	A	184	LEU	0	0.000	0.004	13.695	-1.600	-1.600	0.000	0.000	0.000	0.000
169	A	185	ALA	0	0.018	0.015	15.941	-1.249	-1.249	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.034	-0.043	17.752	-1.407	-1.407	0.000	0.000	0.000	0.000
171	A	187	ALA	0	0.034	0.028	19.598	-1.070	-1.070	0.000	0.000	0.000	0.000
172	A	188	TRP	0	-0.016	-0.007	16.049	-0.820	-0.820	0.000	0.000	0.000	0.000
173	A	189	VAL	0	0.008	-0.002	21.877	-0.849	-0.849	0.000	0.000	0.000	0.000
174	A	190	SER	0	-0.070	-0.046	23.569	-0.784	-0.784	0.000	0.000	0.000	0.000
175	A	191	LEU	0	-0.005	-0.020	25.169	-0.563	-0.563	0.000	0.000	0.000	0.000
176	A	192	ALA	0	-0.006	-0.003	26.525	-0.473	-0.473	0.000	0.000	0.000	0.000
177	A	193	ALA	0	-0.077	-0.036	28.286	-0.359	-0.359	0.000	0.000	0.000	0.000
178	A	194	GLY	0	0.027	0.023	29.961	-0.387	-0.387	0.000	0.000	0.000	0.000
179	A	195	GLY	0	-0.012	-0.023	31.936	0.119	0.119	0.000	0.000	0.000	0.000
180	A	196	GLU	-1	-0.880	-0.951	31.880	9.792	9.792	0.000	0.000	0.000	0.000
181	A	197	LYS	1	0.796	0.905	27.651	-10.655	-10.655	0.000	0.000	0.000	0.000
182	A	198	LEU	0	0.040	0.039	27.304	0.457	0.457	0.000	0.000	0.000	0.000
183	A	199	GLN	0	-0.019	0.003	28.110	-0.142	-0.142	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.809	-0.906	25.347	11.585	11.585	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.036	0.010	23.298	0.512	0.512	0.000	0.000	0.000	0.000
186	A	202	TYR	0	-0.056	-0.044	23.249	0.432	0.432	0.000	0.000	0.000	0.000
187	A	203	TYR	0	-0.014	-0.015	24.052	0.090	0.090	0.000	0.000	0.000	0.000
188	A	204	ILE	0	0.030	0.038	17.724	0.245	0.245	0.000	0.000	0.000	0.000
189	A	205	PHE	0	-0.015	-0.018	19.454	0.741	0.741	0.000	0.000	0.000	0.000
190	A	206	GLN	0	-0.032	-0.017	20.924	-0.158	-0.158	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.792	-0.869	18.267	16.022	16.022	0.000	0.000	0.000	0.000
192	A	208	MET	0	-0.004	0.004	14.632	1.188	1.188	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.039	-0.024	17.457	0.552	0.552	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.891	-0.942	20.237	13.170	13.170	0.000	0.000	0.000	0.000
195	A	211	LYS	1	0.740	0.848	15.631	-16.286	-16.286	0.000	0.000	0.000	0.000
196	A	212	CYS	0	-0.055	-0.010	13.439	1.068	1.068	0.000	0.000	0.000	0.000
197	A	213	SER	0	0.028	0.003	16.089	-0.548	-0.548	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.064	0.042	19.195	0.387	0.387	0.000	0.000	0.000	0.000
199	A	215	THR	0	-0.034	-0.033	17.516	-0.942	-0.942	0.000	0.000	0.000	0.000
200	A	216	LEU	0	0.045	0.014	20.955	-0.371	-0.371	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.024	0.005	17.448	-0.686	-0.686	0.000	0.000	0.000	0.000
202	A	218	LEU	0	0.020	0.016	17.431	-0.465	-0.465	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.006	0.016	21.473	-0.486	-0.486	0.000	0.000	0.000	0.000
204	A	220	ASN	0	-0.031	-0.042	24.812	-0.955	-0.955	0.000	0.000	0.000	0.000
205	A	221	GLY	0	0.023	0.030	23.285	-0.380	-0.380	0.000	0.000	0.000	0.000
206	A	222	GLN	0	0.021	-0.003	24.173	-0.121	-0.121	0.000	0.000	0.000	0.000
207	A	223	ALA	0	0.015	0.006	26.322	-0.456	-0.456	0.000	0.000	0.000	0.000
208	A	224	ALA	0	0.002	0.001	27.119	-0.435	-0.435	0.000	0.000	0.000	0.000
209	A	225	CYS	0	-0.040	-0.011	26.204	-0.213	-0.213	0.000	0.000	0.000	0.000
210	A	226	HIS	0	-0.020	-0.019	29.145	-0.450	-0.450	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.054	-0.029	32.087	-0.491	-0.491	0.000	0.000	0.000	0.000
212	A	228	ALA	0	0.002	0.021	31.487	-0.240	-0.240	0.000	0.000	0.000	0.000
213	A	229	GLN	0	-0.018	0.005	32.576	-0.295	-0.295	0.000	0.000	0.000	0.000
214	A	230	GLY	0	-0.003	-0.010	35.269	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	231	ARG	1	0.823	0.908	32.210	-9.914	-9.914	0.000	0.000	0.000	0.000
216	A	232	TRP	0	0.081	0.016	35.694	0.243	0.243	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.863	-0.950	36.822	8.059	8.059	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.054	-0.017	33.742	0.032	0.032	0.000	0.000	0.000	0.000
219	A	235	ALA	0	-0.004	-0.003	32.287	0.334	0.334	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.819	-0.896	32.832	8.518	8.518	0.000	0.000	0.000	0.000
221	A	237	GLY	0	0.010	0.016	33.393	0.094	0.094	0.000	0.000	0.000	0.000
222	A	238	VAL	0	0.022	0.012	28.021	0.113	0.113	0.000	0.000	0.000	0.000
223	A	239	LEU	0	0.020	-0.002	29.213	0.310	0.310	0.000	0.000	0.000	0.000
224	A	240	GLN	0	-0.071	-0.037	31.372	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.794	-0.892	26.990	11.990	11.990	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.021	-0.016	27.703	0.281	0.281	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.029	-0.020	28.680	0.096	0.096	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.955	-0.978	31.859	9.397	9.397	0.000	0.000	0.000	0.000
229	A	245	LYS	1	0.705	0.857	24.624	-12.483	-12.483	0.000	0.000	0.000	0.000
230	A	246	ASP	-1	-0.908	-0.965	27.308	11.881	11.881	0.000	0.000	0.000	0.000
231	A	247	SER	0	0.018	0.023	29.363	-0.094	-0.094	0.000	0.000	0.000	0.000
232	A	248	GLY	0	-0.021	-0.031	31.605	-0.306	-0.306	0.000	0.000	0.000	0.000
233	A	249	HIS	0	0.019	0.045	25.103	-0.148	-0.148	0.000	0.000	0.000	0.000
234	A	250	PRO	0	-0.030	-0.026	27.463	-0.261	-0.261	0.000	0.000	0.000	0.000
235	A	251	GLU	-1	-0.826	-0.918	25.871	11.813	11.813	0.000	0.000	0.000	0.000
236	A	252	THR	0	0.072	0.025	27.799	-0.245	-0.245	0.000	0.000	0.000	0.000
237	A	253	LEU	0	-0.022	-0.006	30.016	-0.397	-0.397	0.000	0.000	0.000	0.000
238	A	254	ILE	0	-0.037	-0.019	30.941	-0.376	-0.376	0.000	0.000	0.000	0.000
239	A	255	ASN	0	-0.001	-0.012	29.141	-0.547	-0.547	0.000	0.000	0.000	0.000
240	A	256	LEU	0	0.025	0.019	33.118	-0.273	-0.273	0.000	0.000	0.000	0.000
241	A	257	VAL	0	-0.059	-0.008	35.728	-0.362	-0.362	0.000	0.000	0.000	0.000
242	A	258	VAL	0	0.007	0.000	35.654	-0.299	-0.299	0.000	0.000	0.000	0.000
243	A	259	LEU	0	0.025	0.003	35.185	-0.262	-0.262	0.000	0.000	0.000	0.000
244	A	260	SER	0	-0.037	-0.044	37.928	-0.258	-0.258	0.000	0.000	0.000	0.000
245	A	261	GLN	0	-0.045	-0.025	41.018	-0.103	-0.103	0.000	0.000	0.000	0.000
246	A	262	HIS	1	0.860	0.938	39.509	-8.244	-8.244	0.000	0.000	0.000	0.000
247	A	263	LEU	0	-0.008	0.015	39.263	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	264	GLY	0	-0.031	-0.003	43.101	-0.109	-0.109	0.000	0.000	0.000	0.000
249	A	265	LYS	1	0.835	0.915	41.339	-7.892	-7.892	0.000	0.000	0.000	0.000
250	A	266	PRO	0	0.022	0.013	45.687	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	267	PRO	0	0.038	0.024	46.484	0.173	0.173	0.000	0.000	0.000	0.000
252	A	268	GLU	-1	-0.877	-0.966	46.267	6.735	6.735	0.000	0.000	0.000	0.000
253	A	269	VAL	0	-0.057	-0.022	41.972	0.131	0.131	0.000	0.000	0.000	0.000
254	A	270	THR	0	0.045	0.019	41.571	0.232	0.232	0.000	0.000	0.000	0.000
255	A	271	ASN	0	0.023	0.006	41.469	0.282	0.282	0.000	0.000	0.000	0.000
256	A	272	ARG	1	0.953	0.998	41.853	-7.192	-7.192	0.000	0.000	0.000	0.000
257	A	273	TYR	0	0.037	0.022	37.303	0.146	0.146	0.000	0.000	0.000	0.000
258	A	274	LEU	0	0.010	0.013	37.841	0.230	0.230	0.000	0.000	0.000	0.000
259	A	275	SER	0	-0.061	-0.046	39.284	0.036	0.036	0.000	0.000	0.000	0.000
260	A	276	GLN	0	0.047	0.014	35.851	0.266	0.266	0.000	0.000	0.000	0.000
261	A	277	LEU	0	0.001	0.018	32.811	0.186	0.186	0.000	0.000	0.000	0.000
262	A	278	LYS	1	0.877	0.938	35.593	-7.595	-7.595	0.000	0.000	0.000	0.000
263	A	279	ASP	-1	-0.899	-0.938	38.316	7.962	7.962	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.013	0.006	32.923	0.099	0.099	0.000	0.000	0.000	0.000
265	A	281	HIS	0	0.029	0.009	28.569	0.384	0.384	0.000	0.000	0.000	0.000
266	A	282	ARG	1	0.892	0.942	33.396	-8.058	-8.058	0.000	0.000	0.000	0.000
267	A	283	SER	0	-0.035	-0.018	33.853	-0.222	-0.222	0.000	0.000	0.000	0.000
268	A	284	HIS	0	0.091	0.040	28.617	-0.203	-0.203	0.000	0.000	0.000	0.000
269	A	285	PRO	0	0.003	0.000	29.618	-0.372	-0.372	0.000	0.000	0.000	0.000
270	A	286	PHE	0	0.123	0.068	32.719	-0.345	-0.345	0.000	0.000	0.000	0.000
271	A	287	ILE	0	-0.010	-0.012	34.618	-0.380	-0.380	0.000	0.000	0.000	0.000
272	A	288	LYS	1	0.845	0.919	33.201	-10.035	-10.035	0.000	0.000	0.000	0.000
273	A	289	GLU	-1	-0.889	-0.948	34.203	9.149	9.149	0.000	0.000	0.000	0.000
274	A	290	TYR	0	-0.017	-0.005	38.363	-0.238	-0.238	0.000	0.000	0.000	0.000
275	A	291	ARG	1	0.888	0.949	38.487	-8.420	-8.420	0.000	0.000	0.000	0.000
276	A	292	ALA	0	-0.018	0.002	41.106	-0.234	-0.234	0.000	0.000	0.000	0.000
277	A	293	LYS	1	0.841	0.908	41.921	-7.576	-7.576	0.000	0.000	0.000	0.000
278	A	294	GLU	-1	-0.864	-0.945	44.394	7.152	7.152	0.000	0.000	0.000	0.000
279	A	295	ASN	0	-0.043	-0.030	45.807	-0.269	-0.269	0.000	0.000	0.000	0.000
280	A	296	ASP	-1	-0.882	-0.941	45.591	6.996	6.996	0.000	0.000	0.000	0.000
281	A	297	PHE	0	0.024	0.020	48.150	-0.135	-0.135	0.000	0.000	0.000	0.000
282	A	298	ASP	-1	-0.848	-0.927	49.947	6.121	6.121	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.847	0.914	49.159	-6.576	-6.576	0.000	0.000	0.000	0.000
284	A	300	LEU	0	-0.028	-0.021	49.870	-0.116	-0.116	0.000	0.000	0.000	0.000
285	A	301	VAL	0	0.001	0.003	53.558	-0.138	-0.138	0.000	0.000	0.000	0.000
286	A	302	LEU	0	-0.007	-0.023	56.036	-0.138	-0.138	0.000	0.000	0.000	0.000
287	A	303	GLN	0	-0.050	0.006	54.154	0.010	0.010	0.000	0.000	0.000	0.000
288	A	304	TYR	0	-0.042	-0.028	55.139	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	305	ALA	0	-0.020	0.012	59.699	-0.086	-0.086	0.000	0.000	0.000	0.000
290	A	306	PRO	0	-0.026	-0.016	61.867	-0.036	-0.036	0.000	0.000	0.000	0.000
291	A	307	SER	0	-0.011	0.006	65.511	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASP)