FMO DATABASE

FMODB ID: Z6YMN

Calculation Name: 3WJ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WJ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q2PCE5

Base Structure: X-ray

Registration Date: 2023-06-21

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4652126.847832
FMO2-HF: Nuclear repulsion	4531836.913162
FMO2-HF: Total energy	-120289.93467
FMO2-MP2: Total energy	-120637.550054

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:6:MET)

Summations of interaction energy for fragment #1(A:6:MET)

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.
-6.803	-5.192	4.824	-2.382	-4.053	-0.015

Interaction energy analysis for fragmet #1(A:6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.049

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	8	ASP	-1	-0.876	-0.941	3.895	-3.142	-1.869	-0.006	-0.513	-0.754	0.002
4	A	9	PRO	0	0.026	-0.002	5.522	0.818	0.818	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.807	-0.889	7.815	-0.395	-0.395	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.044	-0.030	8.447	0.156	0.156	0.000	0.000	0.000	0.000
7	A	12	ASN	0	-0.018	-0.006	7.956	0.493	0.493	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.006	-0.003	10.322	0.106	0.106	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.084	0.043	13.530	0.052	0.052	0.000	0.000	0.000	0.000
10	A	15	ILE	0	-0.027	-0.014	8.565	0.016	0.016	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.905	-0.954	12.478	0.911	0.911	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.011	-0.004	14.640	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.021	-0.005	15.431	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.840	0.910	12.482	-1.019	-1.019	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.058	-0.037	16.950	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.025	-0.003	20.108	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	22	GLY	0	-0.001	0.022	20.633	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.871	-0.920	21.916	0.217	0.217	0.000	0.000	0.000	0.000
19	A	24	MET	0	0.042	0.014	22.618	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.050	-0.047	25.736	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.914	0.944	27.817	-0.163	-0.163	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.012	0.016	28.064	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.882	-0.945	31.246	0.060	0.060	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.055	0.027	31.126	0.000	0.000	0.000	0.000	0.000	0.000
25	A	30	ALA	0	0.009	0.004	31.659	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	31	MET	0	-0.006	-0.008	32.962	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.010	0.016	25.484	0.001	0.001	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.752	0.824	28.439	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	34	ASN	0	-0.019	-0.003	29.843	0.000	0.000	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.036	0.014	24.658	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.007	0.001	23.237	0.000	0.000	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.794	-0.917	26.123	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.894	-0.967	28.485	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	39	SER	0	0.000	0.007	23.496	0.002	0.002	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.046	-0.024	24.349	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.048	-0.018	25.379	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.097	-0.051	26.325	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.030	-0.023	22.586	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.879	0.974	24.044	0.034	0.034	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.038	0.017	25.312	0.007	0.007	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.043	-0.030	26.273	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.018	0.006	28.524	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.015	-0.004	27.789	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.915	-0.957	30.752	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	50	ILE	0	-0.068	-0.050	31.946	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.840	0.915	35.812	0.129	0.129	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.836	-0.892	38.983	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	53	ILE	0	0.020	-0.001	35.778	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.780	0.889	39.319	0.082	0.082	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.770	-0.855	39.492	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.041	-0.032	41.180	0.001	0.001	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.859	0.922	41.924	0.036	0.036	0.000	0.000	0.000	0.000
53	A	58	ILE	0	0.009	0.009	39.377	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.936	0.957	43.473	0.032	0.032	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.002	0.002	40.772	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.908	-0.960	45.390	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.042	0.022	45.892	0.001	0.001	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.705	0.835	40.156	0.038	0.038	0.000	0.000	0.000	0.000
59	A	64	THR	0	-0.032	-0.025	43.928	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.016	0.009	37.610	0.003	0.003	0.000	0.000	0.000	0.000
61	A	66	ASN	0	0.014	0.004	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.021	0.006	37.163	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.767	0.856	35.039	0.068	0.068	0.000	0.000	0.000	0.000
64	A	69	MET	0	-0.067	-0.017	35.904	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.029	-0.054	32.967	0.002	0.002	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.735	-0.865	35.728	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.755	-0.866	34.620	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	73	ASN	0	-0.089	-0.052	36.279	0.002	0.002	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.019	0.011	38.374	0.004	0.004	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.030	0.026	37.814	0.001	0.001	0.000	0.000	0.000	0.000
71	A	76	LYS	1	0.916	0.925	39.821	0.105	0.105	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.014	-0.029	37.301	0.008	0.008	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.029	0.025	35.918	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	79	ILE	0	0.007	0.016	29.822	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.017	0.003	33.318	0.005	0.005	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.005	-0.034	24.234	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	82	TYR	0	-0.024	-0.018	29.134	0.012	0.012	0.000	0.000	0.000	0.000
78	A	83	HIS	1	0.872	0.934	26.703	0.048	0.048	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.051	0.053	23.572	0.009	0.009	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.072	0.048	23.482	0.006	0.006	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.020	0.009	23.758	0.014	0.014	0.000	0.000	0.000	0.000
82	A	87	PHE	0	-0.006	-0.017	24.623	0.008	0.008	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.029	0.012	27.423	0.002	0.002	0.000	0.000	0.000	0.000
84	A	89	PHE	0	0.050	0.015	22.446	0.004	0.004	0.000	0.000	0.000	0.000
85	A	90	GLY	0	0.024	0.022	27.714	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.063	-0.033	28.351	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.001	-0.015	30.511	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.838	-0.915	31.831	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.032	-0.003	27.362	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	95	TYR	0	-0.065	-0.063	23.173	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.720	-0.784	28.132	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	97	ASN	0	-0.058	-0.071	26.450	0.002	0.002	0.000	0.000	0.000	0.000
93	A	98	TYR	0	0.016	0.005	21.881	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	99	CYS	0	-0.039	-0.027	25.893	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.854	0.937	29.005	0.094	0.094	0.000	0.000	0.000	0.000
96	A	101	PHE	0	-0.008	-0.006	21.911	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.016	0.005	24.432	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.019	0.034	27.640	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.770	0.873	29.111	0.152	0.152	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.867	-0.921	25.092	-0.281	-0.281	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.039	-0.037	28.226	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.004	0.019	29.916	0.005	0.005	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.048	-0.033	32.136	0.012	0.012	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.812	0.911	34.200	0.099	0.099	0.000	0.000	0.000	0.000
105	A	110	ILE	0	0.005	0.009	30.374	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.004	-0.014	33.584	0.009	0.009	0.000	0.000	0.000	0.000
107	A	112	SER	0	0.010	0.023	31.630	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	113	ILE	0	-0.015	-0.025	32.949	0.010	0.010	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.825	-0.905	33.133	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.102	-0.064	27.990	0.009	0.009	0.000	0.000	0.000	0.000
111	A	116	ARG	1	0.817	0.887	34.453	0.026	0.026	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.032	-0.011	30.592	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	ALA	0	-0.007	0.023	31.020	0.003	0.003	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.008	-0.023	32.249	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.821	-0.888	34.349	0.021	0.021	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.045	-0.017	36.142	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.805	0.898	33.686	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	123	PHE	0	0.003	0.031	32.933	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	124	PRO	0	-0.047	-0.030	35.030	0.005	0.005	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.844	-0.930	36.714	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.059	0.030	32.441	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	127	PHE	0	0.013	0.001	33.096	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	128	ASN	0	0.022	-0.007	34.453	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.759	-0.850	36.067	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.005	0.027	33.214	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	131	TYR	0	0.042	0.010	35.196	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.822	-0.915	37.448	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.028	-0.038	37.159	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	134	PHE	0	0.011	0.005	36.414	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	135	HIS	0	0.058	0.011	38.409	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.078	-0.029	41.893	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	ILE	0	0.010	-0.009	38.702	0.001	0.001	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.016	0.001	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.876	0.920	42.763	0.059	0.059	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.815	0.913	45.467	0.054	0.054	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.951	0.995	42.883	0.088	0.088	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.991	0.987	45.107	0.053	0.053	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.894	-0.938	46.766	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.005	-0.011	41.650	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.007	0.002	43.083	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.059	-0.024	40.097	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.855	-0.919	43.358	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	148	GLY	0	-0.065	-0.026	41.471	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.875	0.941	38.016	0.132	0.132	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.092	0.037	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.002	0.010	33.178	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.034	-0.011	30.697	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.027	0.014	27.002	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.074	0.033	25.752	0.020	0.020	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.773	-0.837	20.930	-0.170	-0.170	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.047	0.009	19.838	0.039	0.039	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.036	-0.031	21.281	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.066	0.027	24.724	0.003	0.003	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.010	0.007	22.873	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	160	ASN	0	-0.104	-0.062	24.881	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.002	0.010	26.166	0.002	0.002	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.001	0.001	27.602	0.002	0.002	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.034	0.020	26.526	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.001	0.008	28.658	0.004	0.004	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.068	-0.040	31.182	0.007	0.007	0.000	0.000	0.000	0.000
161	A	166	CYS	0	-0.023	-0.012	31.627	0.002	0.002	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.035	0.019	30.788	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.929	0.999	34.328	0.056	0.056	0.000	0.000	0.000	0.000
164	A	169	CYS	0	-0.091	-0.019	37.047	0.005	0.005	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.841	0.890	34.859	0.095	0.095	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.798	-0.869	37.525	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	172	GLY	0	-0.091	-0.044	40.078	0.005	0.005	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.862	0.930	42.022	0.065	0.065	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.014	0.004	41.162	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.959	-0.994	41.339	-0.086	-0.086	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.018	0.007	36.155	0.003	0.003	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.003	-0.006	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	ALA	0	-0.011	-0.018	35.191	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.036	-0.017	29.005	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	180	GLN	0	-0.014	-0.014	27.709	0.015	0.015	0.000	0.000	0.000	0.000
176	A	181	VAL	0	0.012	-0.013	24.284	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.051	-0.036	23.013	0.016	0.016	0.000	0.000	0.000	0.000
178	A	183	PHE	0	0.041	0.011	18.975	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	184	TYR	0	0.049	0.030	16.230	0.029	0.029	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.005	-0.006	18.281	0.042	0.042	0.000	0.000	0.000	0.000
181	A	186	SER	0	0.028	0.026	20.195	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.028	-0.005	21.831	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.027	0.004	22.452	0.002	0.002	0.000	0.000	0.000	0.000
184	A	189	PRO	0	-0.017	0.005	23.555	0.009	0.009	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.782	-0.861	18.799	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	ASN	0	-0.058	-0.050	20.368	0.002	0.002	0.000	0.000	0.000	0.000
187	A	192	PHE	0	-0.022	-0.024	19.806	0.028	0.028	0.000	0.000	0.000	0.000
188	A	193	SER	0	-0.026	-0.024	16.843	0.003	0.003	0.000	0.000	0.000	0.000
189	A	194	ARG	1	0.859	0.896	11.611	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	195	SER	0	0.004	0.013	11.520	0.042	0.042	0.000	0.000	0.000	0.000
191	A	196	PHE	0	0.020	0.025	12.324	0.103	0.103	0.000	0.000	0.000	0.000
192	A	197	ILE	0	-0.029	-0.015	14.467	0.073	0.073	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.851	-0.911	9.423	0.388	0.388	0.000	0.000	0.000	0.000
194	A	199	TYR	0	-0.048	-0.023	6.161	0.098	0.098	0.000	0.000	0.000	0.000
195	A	200	SER	0	0.014	-0.001	10.399	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.897	-0.964	12.468	0.480	0.480	0.000	0.000	0.000	0.000
197	A	202	ASN	0	-0.037	-0.017	9.760	0.097	0.097	0.000	0.000	0.000	0.000
198	A	203	TYR	0	0.057	0.035	5.195	-0.338	-0.338	0.000	0.000	0.000	0.000
199	A	204	VAL	0	0.022	0.027	10.604	-0.202	-0.202	0.000	0.000	0.000	0.000
200	A	205	LEU	0	-0.008	0.004	13.880	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.049	0.005	14.324	0.021	0.021	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.032	0.001	16.344	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.830	0.897	18.125	-0.331	-0.331	0.000	0.000	0.000	0.000
204	A	209	MET	0	0.011	0.034	18.472	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	210	ILE	0	0.019	0.011	17.061	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.886	0.959	21.253	-0.116	-0.116	0.000	0.000	0.000	0.000
207	A	212	TYR	0	0.035	0.022	24.029	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	213	PHE	0	0.055	0.010	21.585	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	214	GLY	0	0.018	0.017	25.353	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	215	ASN	0	-0.030	-0.015	26.942	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	216	MET	0	0.010	0.007	29.098	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	217	TYR	0	0.053	0.035	29.051	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	218	SER	0	0.012	-0.002	30.725	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.969	0.979	32.793	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.034	-0.007	31.925	0.003	0.003	0.000	0.000	0.000	0.000
216	A	221	MET	0	-0.026	-0.033	35.250	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	222	GLN	0	-0.053	-0.027	36.192	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.832	-0.907	31.397	0.029	0.029	0.000	0.000	0.000	0.000
219	A	224	LEU	0	0.022	0.016	26.808	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	225	ILE	0	-0.008	0.013	30.486	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	226	ASN	0	0.052	0.023	32.187	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	227	PRO	0	0.081	0.039	31.709	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	TYR	0	-0.068	-0.075	31.552	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	229	PHE	0	-0.069	-0.029	27.748	0.001	0.001	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.007	-0.016	27.614	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	231	PRO	0	0.024	0.012	26.837	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.037	-0.026	22.718	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	233	VAL	0	-0.093	-0.040	27.236	0.002	0.002	0.000	0.000	0.000	0.000
229	A	234	ALA	0	-0.055	-0.019	30.439	0.006	0.006	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.888	-0.938	32.040	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	236	ASP	-1	-0.752	-0.840	34.033	-0.101	-0.101	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.020	0.002	28.881	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	238	SER	0	-0.053	-0.046	32.517	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	ASN	0	-0.068	-0.060	35.230	0.004	0.004	0.000	0.000	0.000	0.000
235	A	240	LEU	0	0.052	0.048	30.927	0.004	0.004	0.000	0.000	0.000	0.000
236	A	241	PRO	0	-0.021	-0.013	32.070	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.014	-0.013	30.626	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.018	0.011	26.168	0.005	0.005	0.000	0.000	0.000	0.000
239	A	244	ILE	0	0.001	0.003	22.201	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	245	MET	0	-0.036	0.003	19.217	0.024	0.024	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.017	-0.002	16.049	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	247	THR	0	-0.020	-0.005	14.171	0.019	0.019	0.000	0.000	0.000	0.000
243	A	248	ASN	0	0.022	0.022	10.849	-0.168	-0.168	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.888	-0.960	5.246	-3.235	-3.235	0.000	0.000	0.000	0.000
245	A	250	TYR	0	0.007	0.024	2.124	-3.345	-3.007	4.830	-1.869	-3.299	-0.017
246	A	251	ASP	-1	-0.704	-0.857	7.337	0.061	0.061	0.000	0.000	0.000	0.000
247	A	252	PRO	0	-0.003	0.006	11.017	-0.086	-0.086	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.023	-0.028	13.430	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.797	0.907	8.665	0.604	0.604	0.000	0.000	0.000	0.000
250	A	255	ASP	-1	-0.775	-0.881	13.678	-0.315	-0.315	0.000	0.000	0.000	0.000
251	A	256	PRO	0	-0.004	-0.018	15.930	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	257	GLU	-1	-0.768	-0.899	16.175	-0.311	-0.311	0.000	0.000	0.000	0.000
253	A	258	GLU	-1	-0.798	-0.885	13.662	-0.657	-0.657	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.067	-0.041	18.298	0.011	0.011	0.000	0.000	0.000	0.000
255	A	260	TYR	0	0.031	0.012	21.188	0.015	0.015	0.000	0.000	0.000	0.000
256	A	261	VAL	0	0.004	-0.002	20.395	0.009	0.009	0.000	0.000	0.000	0.000
257	A	262	LYS	1	0.896	0.951	17.489	0.373	0.373	0.000	0.000	0.000	0.000
258	A	263	LYS	1	1.011	1.011	23.978	0.124	0.124	0.000	0.000	0.000	0.000
259	A	264	LEU	0	-0.016	0.007	25.627	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	ARG	1	0.799	0.885	24.936	0.226	0.226	0.000	0.000	0.000	0.000
261	A	266	GLU	-1	-0.960	-0.964	28.134	-0.131	-0.131	0.000	0.000	0.000	0.000
262	A	267	ALA	0	-0.035	-0.020	29.983	0.012	0.012	0.000	0.000	0.000	0.000
263	A	268	GLY	0	-0.009	-0.005	31.765	0.007	0.007	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.002	0.024	30.073	0.002	0.002	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.916	0.967	29.668	0.180	0.180	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.035	0.016	25.207	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	VAL	0	-0.012	0.003	21.533	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	273	GLY	0	0.032	0.019	19.860	0.020	0.020	0.000	0.000	0.000	0.000
269	A	274	ILE	0	-0.052	-0.021	15.897	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.869	0.916	9.344	1.082	1.082	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.008	-0.008	11.293	-0.071	-0.071	0.000	0.000	0.000	0.000
272	A	277	ILE	0	-0.008	-0.021	5.799	0.039	0.039	0.000	0.000	0.000	0.000
273	A	278	GLY	0	0.058	0.032	4.966	-0.068	-0.068	0.000	0.000	0.000	0.000
274	A	279	MET	0	-0.066	-0.011	5.828	0.667	0.667	0.000	0.000	0.000	0.000
275	A	280	ILE	0	0.038	0.024	8.224	0.046	0.046	0.000	0.000	0.000	0.000
276	A	281	HIS	0	0.002	-0.021	10.393	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	282	GLY	0	0.012	0.018	13.889	0.048	0.048	0.000	0.000	0.000	0.000
278	A	283	SER	0	0.027	0.001	13.057	0.016	0.016	0.000	0.000	0.000	0.000
279	A	284	ALA	0	-0.012	-0.020	14.934	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	285	THR	0	-0.031	-0.025	18.454	0.004	0.004	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.852	-0.917	15.183	-0.141	-0.141	0.000	0.000	0.000	0.000
282	A	287	PHE	0	-0.032	-0.035	17.119	-0.039	-0.039	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.874	-0.925	18.964	-0.177	-0.177	0.000	0.000	0.000	0.000
284	A	289	VAL	0	0.003	-0.002	15.564	0.018	0.018	0.000	0.000	0.000	0.000
285	A	290	SER	0	0.007	0.009	12.149	-0.060	-0.060	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.862	-0.934	14.400	-0.513	-0.513	0.000	0.000	0.000	0.000
287	A	292	GLY	0	0.041	0.028	12.099	0.014	0.014	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.037	-0.005	13.182	0.031	0.031	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.878	0.958	14.828	0.373	0.373	0.000	0.000	0.000	0.000
290	A	295	ASN	0	-0.045	-0.027	15.803	0.126	0.126	0.000	0.000	0.000	0.000
291	A	296	ILE	0	0.015	0.014	12.639	0.040	0.040	0.000	0.000	0.000	0.000
292	A	297	VAL	0	0.001	0.007	17.243	0.049	0.049	0.000	0.000	0.000	0.000
293	A	298	LYS	1	0.874	0.936	20.159	0.455	0.455	0.000	0.000	0.000	0.000
294	A	299	MET	0	-0.048	-0.026	16.752	0.022	0.022	0.000	0.000	0.000	0.000
295	A	300	VAL	0	0.005	0.011	20.180	0.034	0.034	0.000	0.000	0.000	0.000
296	A	301	ALA	0	-0.019	-0.027	22.797	0.031	0.031	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.830	0.873	24.631	0.315	0.315	0.000	0.000	0.000	0.000
298	A	303	ILE	0	0.007	0.024	24.046	0.013	0.013	0.000	0.000	0.000	0.000
299	A	304	ILE	0	-0.021	-0.001	26.423	0.018	0.018	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.009	0.006	29.076	0.016	0.016	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.900	-0.939	30.822	-0.202	-0.202	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.102	-0.052	27.044	0.013	0.013	0.000	0.000	0.000	0.000
303	A	308	LEU	0	-0.070	-0.016	32.955	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:MET)