FMO DATABASE

FMODB ID: ZNVZN

Calculation Name: 2D4A-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4A

Chain ID: B

ChEMBL ID:

UniProt ID: Q9YEA1

Base Structure: X-ray

Registration Date: 2023-09-27

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4214593.924118
FMO2-HF: Nuclear repulsion	4099156.365337
FMO2-HF: Total energy	-115437.558781
FMO2-MP2: Total energy	-115771.272675

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1: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.
-24.95	-6.759	7.133	-9.45	-15.872	-0.055

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.020

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	B	3	THR	0	-0.003	-0.032	2.931	-1.041	3.101	0.369	-1.918	-2.594	0.003
4	B	4	ILE	0	-0.036	-0.009	4.434	-0.082	0.009	-0.001	-0.014	-0.076	0.000
5	B	5	LEU	0	0.045	0.009	7.967	0.375	0.375	0.000	0.000	0.000	0.000
6	B	6	GLY	0	-0.008	-0.012	10.793	-0.027	-0.027	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.010	0.006	12.859	0.056	0.056	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.014	-0.004	14.213	0.034	0.034	0.000	0.000	0.000	0.000
9	B	9	LYS	1	1.012	1.015	17.089	0.072	0.072	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.028	0.011	16.348	0.010	0.010	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.006	0.013	13.447	-0.062	-0.062	0.000	0.000	0.000	0.000
12	B	12	MET	0	0.050	0.038	12.734	-0.048	-0.048	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.026	-0.001	14.776	0.006	0.006	0.000	0.000	0.000	0.000
14	B	14	THR	0	0.011	-0.027	11.253	-0.014	-0.014	0.000	0.000	0.000	0.000
15	B	15	ALA	0	0.017	0.010	10.402	-0.085	-0.085	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.033	0.030	11.357	0.031	0.031	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.031	-0.025	14.027	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.013	-0.016	8.093	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	19	MET	0	-0.003	0.024	10.270	-0.059	-0.059	0.000	0.000	0.000	0.000
20	B	20	MET	0	-0.028	-0.013	11.341	0.052	0.052	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.832	0.908	11.891	0.482	0.482	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.071	0.047	9.757	0.014	0.014	0.000	0.000	0.000	0.000
23	B	23	TYR	0	-0.117	-0.083	7.948	0.097	0.097	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.788	-0.888	2.464	-11.471	-8.026	1.485	-2.443	-2.486	-0.031
25	B	25	ASP	-1	-0.793	-0.886	2.721	2.633	3.821	0.408	-0.421	-1.174	-0.002
26	B	26	LEU	0	-0.042	-0.023	3.081	-4.530	-2.425	0.420	-1.222	-1.303	-0.012
27	B	27	LEU	0	0.017	0.013	2.452	-0.275	0.285	3.592	-0.926	-3.226	0.000
28	B	28	LEU	0	-0.018	-0.015	4.831	-1.725	-1.662	0.001	-0.039	-0.025	0.000
29	B	29	ILE	0	0.054	0.023	5.621	0.163	0.163	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.069	-0.041	9.624	-0.220	-0.220	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.977	0.997	13.455	0.210	0.210	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.002	-0.006	16.166	0.015	0.015	0.000	0.000	0.000	0.000
33	B	33	PRO	0	0.049	0.025	16.756	0.042	0.042	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.030	0.018	16.340	-0.031	-0.031	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.747	0.871	16.886	-0.078	-0.078	0.000	0.000	0.000	0.000
36	B	36	PRO	0	0.017	0.015	11.537	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	37	GLN	0	0.002	-0.007	12.410	0.037	0.037	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.036	0.014	13.556	0.042	0.042	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.761	-0.888	14.424	0.120	0.120	0.000	0.000	0.000	0.000
40	B	40	ALA	0	-0.015	-0.004	10.260	-0.040	-0.040	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.033	-0.010	12.031	0.051	0.051	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.939	-0.965	14.738	0.221	0.221	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.022	-0.018	10.582	-0.039	-0.039	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.001	-0.008	11.769	-0.030	-0.030	0.000	0.000	0.000	0.000
45	B	45	HIS	0	-0.008	-0.006	13.095	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	46	ALA	0	0.029	0.025	15.951	-0.036	-0.036	0.000	0.000	0.000	0.000
47	B	47	ALA	0	-0.020	-0.021	12.618	-0.047	-0.047	0.000	0.000	0.000	0.000
48	B	48	ALA	0	-0.009	-0.002	14.601	-0.020	-0.020	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.993	-0.985	16.933	0.165	0.165	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.083	-0.055	16.629	-0.041	-0.041	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.012	0.011	17.526	-0.033	-0.033	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.036	-0.004	11.683	-0.022	-0.022	0.000	0.000	0.000	0.000
53	B	53	ASP	-1	-0.911	-0.975	12.563	0.538	0.538	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.117	-0.034	7.249	0.185	0.185	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.896	0.931	4.687	-5.172	-4.982	0.000	-0.046	-0.144	0.000
56	B	56	ILE	0	0.020	0.001	5.790	-0.111	-0.111	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.003	0.009	5.735	-0.118	-0.058	-0.001	-0.003	-0.055	0.000
58	B	58	GLY	0	0.031	0.010	7.618	-0.223	-0.223	0.000	0.000	0.000	0.000
59	B	59	SER	0	-0.023	-0.059	8.005	0.009	0.009	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.032	-0.027	9.954	-0.114	-0.114	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.012	0.002	9.647	-0.173	-0.173	0.000	0.000	0.000	0.000
62	B	62	TYR	0	0.015	-0.006	8.230	0.054	0.054	0.000	0.000	0.000	0.000
63	B	63	GLU	-1	-0.911	-0.946	7.950	-0.127	-0.127	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.829	-0.903	4.505	0.583	0.671	-0.001	-0.008	-0.078	0.000
65	B	65	MET	0	-0.069	-0.004	2.824	-2.241	-1.165	0.328	-0.433	-0.972	-0.005
66	B	66	ARG	1	0.944	0.977	4.138	-0.548	-0.386	0.002	-0.024	-0.140	0.000
67	B	67	GLY	0	-0.003	-0.009	3.315	-1.092	-0.336	0.096	-0.316	-0.536	-0.002
68	B	68	SER	0	-0.042	0.007	2.628	-3.144	-0.665	0.361	-1.126	-1.713	-0.006
69	B	69	ASP	-1	-0.847	-0.908	2.678	-5.989	-4.601	0.075	-0.433	-1.030	0.000
70	B	70	ILE	0	-0.018	-0.012	4.373	1.611	1.825	-0.001	-0.029	-0.184	0.000
71	B	71	VAL	0	0.020	0.010	5.880	-0.714	-0.714	0.000	0.000	0.000	0.000
72	B	72	LEU	0	-0.004	0.009	8.101	0.447	0.447	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.027	0.005	10.176	0.165	0.165	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.063	-0.068	12.733	0.093	0.093	0.000	0.000	0.000	0.000
75	B	75	ALA	0	-0.053	-0.042	14.815	0.074	0.074	0.000	0.000	0.000	0.000
76	B	76	GLY	0	0.004	0.027	16.403	0.041	0.041	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.015	-0.012	19.925	0.023	0.023	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.013	-0.003	23.107	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	86	GLU	-1	-0.861	-0.946	32.658	-0.152	-0.152	0.000	0.000	0.000	0.000
80	B	87	GLN	0	-0.058	-0.031	31.791	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	88	LEU	0	-0.025	-0.001	26.156	0.003	0.003	0.000	0.000	0.000	0.000
82	B	89	LEU	0	0.008	-0.011	27.193	-0.012	-0.012	0.000	0.000	0.000	0.000
83	B	90	GLU	-1	-0.868	-0.924	26.891	-0.155	-0.155	0.000	0.000	0.000	0.000
84	B	91	ALA	0	0.020	0.019	26.122	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	92	ASN	0	0.065	0.025	22.578	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	93	ALA	0	0.030	0.005	21.871	-0.031	-0.031	0.000	0.000	0.000	0.000
87	B	94	ASN	0	-0.016	-0.023	22.528	-0.018	-0.018	0.000	0.000	0.000	0.000
88	B	95	THR	0	-0.049	-0.025	18.162	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	96	MET	0	-0.040	-0.025	17.550	-0.048	-0.048	0.000	0.000	0.000	0.000
90	B	97	ALA	0	0.057	0.033	17.989	-0.048	-0.048	0.000	0.000	0.000	0.000
91	B	98	ASP	-1	-0.857	-0.907	17.354	-0.239	-0.239	0.000	0.000	0.000	0.000
92	B	99	LEU	0	-0.017	-0.026	13.542	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	100	ALA	0	0.010	0.013	13.740	-0.093	-0.093	0.000	0.000	0.000	0.000
94	B	101	GLU	-1	-0.838	-0.923	15.169	-0.393	-0.393	0.000	0.000	0.000	0.000
95	B	102	LYS	1	0.766	0.881	11.747	0.274	0.274	0.000	0.000	0.000	0.000
96	B	103	ILE	0	0.019	-0.007	9.964	-0.073	-0.073	0.000	0.000	0.000	0.000
97	B	104	LYS	1	0.807	0.917	11.025	0.272	0.272	0.000	0.000	0.000	0.000
98	B	105	ALA	0	-0.011	0.016	12.916	0.026	0.026	0.000	0.000	0.000	0.000
99	B	106	TYR	0	-0.005	-0.001	8.103	0.076	0.076	0.000	0.000	0.000	0.000
100	B	107	ALA	0	0.001	-0.021	7.168	-0.289	-0.289	0.000	0.000	0.000	0.000
101	B	108	LYS	1	0.870	0.920	8.490	0.560	0.560	0.000	0.000	0.000	0.000
102	B	109	ASP	-1	-0.915	-0.949	8.682	-0.751	-0.751	0.000	0.000	0.000	0.000
103	B	110	ALA	0	-0.018	-0.008	8.024	-0.219	-0.219	0.000	0.000	0.000	0.000
104	B	111	ILE	0	0.017	0.058	8.758	0.434	0.434	0.000	0.000	0.000	0.000
105	B	112	VAL	0	-0.047	-0.048	9.973	-0.317	-0.317	0.000	0.000	0.000	0.000
106	B	113	VAL	0	0.018	0.013	12.011	0.164	0.164	0.000	0.000	0.000	0.000
107	B	114	ILE	0	-0.027	-0.002	13.621	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	115	THR	0	0.019	-0.011	15.043	0.025	0.025	0.000	0.000	0.000	0.000
109	B	116	THR	0	-0.049	-0.002	17.338	0.077	0.077	0.000	0.000	0.000	0.000
110	B	117	ASN	0	0.046	0.020	19.553	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.058	0.000	23.304	0.016	0.016	0.000	0.000	0.000	0.000
112	B	119	VAL	0	0.050	0.035	20.616	-0.006	-0.006	0.000	0.000	0.000	0.000
113	B	120	ASP	-1	-0.836	-0.891	23.088	-0.351	-0.351	0.000	0.000	0.000	0.000
114	B	121	ALA	0	0.047	0.009	25.633	0.001	0.001	0.000	0.000	0.000	0.000
115	B	122	MET	0	-0.039	0.000	20.693	0.004	0.004	0.000	0.000	0.000	0.000
116	B	123	THR	0	-0.047	-0.047	19.787	-0.047	-0.047	0.000	0.000	0.000	0.000
117	B	124	TYR	0	-0.034	-0.022	21.409	-0.024	-0.024	0.000	0.000	0.000	0.000
118	B	125	VAL	0	0.004	0.003	21.302	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	126	MET	0	0.010	0.024	15.587	-0.019	-0.019	0.000	0.000	0.000	0.000
120	B	127	TYR	0	-0.026	0.003	18.782	-0.028	-0.028	0.000	0.000	0.000	0.000
121	B	128	LYS	1	0.835	0.925	20.629	0.308	0.308	0.000	0.000	0.000	0.000
122	B	129	LYS	1	0.857	0.914	19.875	0.276	0.276	0.000	0.000	0.000	0.000
123	B	130	THR	0	-0.041	-0.029	15.268	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	131	GLY	0	-0.007	0.006	17.732	0.004	0.004	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.048	-0.023	12.374	0.004	0.004	0.000	0.000	0.000	0.000
126	B	133	PRO	0	0.014	0.016	16.629	0.038	0.038	0.000	0.000	0.000	0.000
127	B	134	ARG	1	0.819	0.878	18.052	0.324	0.324	0.000	0.000	0.000	0.000
128	B	135	GLU	-1	-0.912	-0.958	16.983	-0.599	-0.599	0.000	0.000	0.000	0.000
129	B	136	ARG	1	0.894	0.960	12.179	0.956	0.956	0.000	0.000	0.000	0.000
130	B	137	VAL	0	-0.026	-0.013	14.219	-0.122	-0.122	0.000	0.000	0.000	0.000
131	B	138	ILE	0	-0.010	0.007	14.305	0.096	0.096	0.000	0.000	0.000	0.000
132	B	139	GLY	0	0.060	0.025	16.971	-0.054	-0.054	0.000	0.000	0.000	0.000
133	B	140	PHE	0	-0.055	-0.022	17.540	0.035	0.035	0.000	0.000	0.000	0.000
134	B	141	SER	0	0.015	-0.028	19.584	0.026	0.026	0.000	0.000	0.000	0.000
135	B	142	GLY	0	0.065	0.029	23.191	0.016	0.016	0.000	0.000	0.000	0.000
136	B	143	ILE	0	-0.018	0.009	18.987	0.030	0.030	0.000	0.000	0.000	0.000
137	B	144	LEU	0	-0.034	-0.014	22.783	0.028	0.028	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.761	-0.863	24.393	-0.252	-0.252	0.000	0.000	0.000	0.000
139	B	146	SER	0	-0.031	-0.031	26.096	0.020	0.020	0.000	0.000	0.000	0.000
140	B	147	ALA	0	0.031	0.024	25.139	0.021	0.021	0.000	0.000	0.000	0.000
141	B	148	ARG	1	0.890	0.949	26.832	0.273	0.273	0.000	0.000	0.000	0.000
142	B	149	MET	0	0.010	0.012	29.639	0.018	0.018	0.000	0.000	0.000	0.000
143	B	150	ALA	0	-0.012	-0.026	29.762	0.015	0.015	0.000	0.000	0.000	0.000
144	B	151	TYR	0	-0.029	-0.003	30.139	0.013	0.013	0.000	0.000	0.000	0.000
145	B	152	TYR	0	0.012	0.005	32.040	0.013	0.013	0.000	0.000	0.000	0.000
146	B	153	ILE	0	0.013	0.015	34.906	0.010	0.010	0.000	0.000	0.000	0.000
147	B	154	SER	0	-0.051	-0.045	33.980	0.008	0.008	0.000	0.000	0.000	0.000
148	B	155	GLN	0	-0.080	-0.040	34.768	0.016	0.016	0.000	0.000	0.000	0.000
149	B	156	LYS	1	0.834	0.921	37.614	0.110	0.110	0.000	0.000	0.000	0.000
150	B	157	LEU	0	-0.021	-0.006	39.010	0.005	0.005	0.000	0.000	0.000	0.000
151	B	158	GLY	0	-0.029	-0.005	39.574	0.005	0.005	0.000	0.000	0.000	0.000
152	B	159	VAL	0	-0.017	-0.003	36.562	0.002	0.002	0.000	0.000	0.000	0.000
153	B	160	SER	0	0.016	-0.005	31.749	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	161	PHE	0	0.081	0.029	27.204	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	162	LYS	1	0.904	0.946	25.891	0.208	0.208	0.000	0.000	0.000	0.000
156	B	163	SER	0	-0.043	-0.017	29.922	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	164	VAL	0	0.000	0.010	31.915	0.009	0.009	0.000	0.000	0.000	0.000
158	B	165	ASN	0	-0.052	-0.019	30.345	-0.028	-0.028	0.000	0.000	0.000	0.000
159	B	166	ALA	0	0.031	0.015	31.000	0.009	0.009	0.000	0.000	0.000	0.000
160	B	167	ILE	0	0.001	-0.003	30.171	-0.023	-0.023	0.000	0.000	0.000	0.000
161	B	168	VAL	0	-0.031	-0.008	28.449	0.017	0.017	0.000	0.000	0.000	0.000
162	B	169	LEU	0	-0.023	-0.007	29.655	-0.019	-0.019	0.000	0.000	0.000	0.000
163	B	170	GLY	0	0.044	0.024	30.725	0.014	0.014	0.000	0.000	0.000	0.000
164	B	171	MET	0	-0.030	-0.004	28.782	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	172	HIS	0	-0.023	-0.019	24.709	0.005	0.005	0.000	0.000	0.000	0.000
166	B	173	GLY	0	-0.016	-0.020	27.860	0.004	0.004	0.000	0.000	0.000	0.000
167	B	174	GLN	0	-0.017	-0.024	30.843	0.004	0.004	0.000	0.000	0.000	0.000
168	B	175	LYS	1	0.941	0.972	33.924	0.171	0.171	0.000	0.000	0.000	0.000
169	B	176	MET	0	-0.073	0.030	30.128	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	177	PHE	0	-0.013	-0.029	32.693	0.018	0.018	0.000	0.000	0.000	0.000
171	B	178	PRO	0	0.076	0.024	33.589	-0.011	-0.011	0.000	0.000	0.000	0.000
172	B	179	VAL	0	0.010	-0.009	34.574	0.010	0.010	0.000	0.000	0.000	0.000
173	B	180	PRO	0	0.037	0.034	36.059	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	181	ARG	1	0.833	0.891	38.463	0.156	0.156	0.000	0.000	0.000	0.000
175	B	182	LEU	0	-0.080	-0.046	35.021	0.000	0.000	0.000	0.000	0.000	0.000
176	B	183	SER	0	-0.083	-0.028	34.650	-0.014	-0.014	0.000	0.000	0.000	0.000
177	B	184	SER	0	-0.057	-0.034	34.977	0.011	0.011	0.000	0.000	0.000	0.000
178	B	185	VAL	0	0.014	-0.003	35.495	-0.010	-0.010	0.000	0.000	0.000	0.000
179	B	186	GLY	0	0.004	0.013	35.879	0.009	0.009	0.000	0.000	0.000	0.000
180	B	187	GLY	0	-0.031	-0.006	37.072	0.005	0.005	0.000	0.000	0.000	0.000
181	B	188	VAL	0	-0.020	0.001	38.345	0.003	0.003	0.000	0.000	0.000	0.000
182	B	189	PRO	0	0.041	0.000	39.843	-0.008	-0.008	0.000	0.000	0.000	0.000
183	B	190	LEU	0	0.070	0.023	37.410	0.006	0.006	0.000	0.000	0.000	0.000
184	B	191	GLU	-1	-0.906	-0.981	40.611	-0.128	-0.128	0.000	0.000	0.000	0.000
185	B	192	HIS	0	-0.051	-0.012	43.782	0.007	0.007	0.000	0.000	0.000	0.000
186	B	193	LEU	0	-0.053	-0.021	40.956	0.005	0.005	0.000	0.000	0.000	0.000
187	B	194	MET	0	-0.004	0.018	39.850	0.001	0.001	0.000	0.000	0.000	0.000
188	B	195	SER	0	0.025	0.026	45.084	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	196	LYS	1	0.851	0.891	43.864	0.119	0.119	0.000	0.000	0.000	0.000
190	B	197	GLU	-1	-0.950	-0.986	45.512	-0.098	-0.098	0.000	0.000	0.000	0.000
191	B	198	GLU	-1	-0.722	-0.845	44.285	-0.102	-0.102	0.000	0.000	0.000	0.000
192	B	199	ILE	0	-0.039	-0.035	39.818	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	200	GLU	-1	-0.849	-0.926	40.764	-0.139	-0.139	0.000	0.000	0.000	0.000
194	B	201	GLU	-1	-0.856	-0.888	41.798	-0.103	-0.103	0.000	0.000	0.000	0.000
195	B	202	VAL	0	-0.078	-0.074	37.197	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	203	VAL	0	0.041	0.032	36.793	-0.012	-0.012	0.000	0.000	0.000	0.000
197	B	204	SER	0	0.013	0.007	36.903	-0.008	-0.008	0.000	0.000	0.000	0.000
198	B	205	GLU	-1	-0.792	-0.888	36.530	-0.122	-0.122	0.000	0.000	0.000	0.000
199	B	206	THR	0	-0.011	-0.042	31.779	-0.010	-0.010	0.000	0.000	0.000	0.000
200	B	207	VAL	0	-0.070	-0.024	32.530	-0.011	-0.011	0.000	0.000	0.000	0.000
201	B	208	ASN	0	0.012	0.006	33.868	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	209	ALA	0	0.016	0.019	30.980	0.006	0.006	0.000	0.000	0.000	0.000
203	B	210	GLY	0	-0.037	-0.011	29.144	0.005	0.005	0.000	0.000	0.000	0.000
204	B	211	ALA	0	0.031	0.001	29.960	0.006	0.006	0.000	0.000	0.000	0.000
205	B	212	LYS	1	0.917	0.955	33.026	0.127	0.127	0.000	0.000	0.000	0.000
206	B	213	ILE	0	-0.021	-0.020	27.253	0.006	0.006	0.000	0.000	0.000	0.000
207	B	214	THR	0	-0.073	-0.038	30.042	0.003	0.003	0.000	0.000	0.000	0.000
208	B	215	GLU	-1	-0.966	-0.976	31.132	-0.084	-0.084	0.000	0.000	0.000	0.000
209	B	216	LEU	0	-0.016	0.011	33.713	0.008	0.008	0.000	0.000	0.000	0.000
210	B	217	ARG	1	0.769	0.873	23.721	0.155	0.155	0.000	0.000	0.000	0.000
211	B	218	GLY	0	0.013	-0.018	30.359	0.004	0.004	0.000	0.000	0.000	0.000
212	B	219	TYR	0	-0.041	-0.028	24.162	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	220	SER	0	0.067	0.042	25.766	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	221	SER	0	0.000	-0.001	24.213	0.005	0.005	0.000	0.000	0.000	0.000
215	B	222	ASN	0	0.035	0.027	19.926	-0.011	-0.011	0.000	0.000	0.000	0.000
216	B	223	TYR	0	0.053	0.021	19.406	-0.038	-0.038	0.000	0.000	0.000	0.000
217	B	224	GLY	0	0.041	0.017	20.118	-0.034	-0.034	0.000	0.000	0.000	0.000
218	B	225	PRO	0	0.024	0.009	18.675	-0.028	-0.028	0.000	0.000	0.000	0.000
219	B	226	ALA	0	0.031	0.038	15.792	-0.067	-0.067	0.000	0.000	0.000	0.000
220	B	227	ALA	0	0.027	-0.013	15.758	-0.081	-0.081	0.000	0.000	0.000	0.000
221	B	228	GLY	0	-0.005	-0.011	17.328	-0.031	-0.031	0.000	0.000	0.000	0.000
222	B	229	LEU	0	-0.001	-0.002	12.731	-0.073	-0.073	0.000	0.000	0.000	0.000
223	B	230	VAL	0	0.008	0.015	12.549	-0.181	-0.181	0.000	0.000	0.000	0.000
224	B	231	LEU	0	-0.011	0.003	13.321	-0.080	-0.080	0.000	0.000	0.000	0.000
225	B	232	THR	0	0.008	0.008	12.987	0.004	0.004	0.000	0.000	0.000	0.000
226	B	233	VAL	0	0.014	0.008	8.068	-0.080	-0.080	0.000	0.000	0.000	0.000
227	B	234	GLU	-1	-0.796	-0.862	10.095	-0.694	-0.694	0.000	0.000	0.000	0.000
228	B	235	ALA	0	-0.056	-0.034	12.297	0.053	0.053	0.000	0.000	0.000	0.000
229	B	236	ILE	0	0.000	0.019	9.140	0.083	0.083	0.000	0.000	0.000	0.000
230	B	237	LYS	1	0.816	0.882	3.444	6.567	6.751	0.000	-0.049	-0.136	0.000
231	B	238	ARG	1	0.851	0.921	9.423	0.742	0.742	0.000	0.000	0.000	0.000
232	B	239	ASP	-1	-0.820	-0.895	12.590	-0.598	-0.598	0.000	0.000	0.000	0.000
233	B	240	SER	0	-0.094	-0.044	14.347	0.111	0.111	0.000	0.000	0.000	0.000
234	B	241	LYS	1	0.855	0.910	17.168	0.592	0.592	0.000	0.000	0.000	0.000
235	B	242	ARG	1	0.858	0.938	16.379	0.651	0.651	0.000	0.000	0.000	0.000
236	B	243	ILE	0	-0.019	-0.012	20.316	-0.019	-0.019	0.000	0.000	0.000	0.000
237	B	244	TYR	0	-0.023	-0.020	17.591	0.008	0.008	0.000	0.000	0.000	0.000
238	B	245	PRO	0	0.006	0.016	22.326	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	246	TYR	0	-0.015	-0.039	16.608	-0.032	-0.032	0.000	0.000	0.000	0.000
240	B	247	SER	0	0.021	0.023	21.800	0.054	0.054	0.000	0.000	0.000	0.000
241	B	248	LEU	0	-0.011	-0.016	19.643	-0.061	-0.061	0.000	0.000	0.000	0.000
242	B	249	TYR	0	-0.034	-0.050	22.570	0.040	0.040	0.000	0.000	0.000	0.000
243	B	250	LEU	0	0.020	0.014	24.502	-0.013	-0.013	0.000	0.000	0.000	0.000
244	B	251	GLN	0	-0.061	-0.054	26.850	-0.010	-0.010	0.000	0.000	0.000	0.000
245	B	252	GLY	0	0.012	0.006	29.186	0.004	0.004	0.000	0.000	0.000	0.000
246	B	253	GLU	-1	-0.801	-0.898	27.138	-0.324	-0.324	0.000	0.000	0.000	0.000
247	B	254	TYR	0	0.040	0.030	29.395	0.005	0.005	0.000	0.000	0.000	0.000
248	B	255	GLY	0	-0.051	-0.025	33.575	0.012	0.012	0.000	0.000	0.000	0.000
249	B	256	TYR	0	-0.070	-0.069	32.632	0.007	0.007	0.000	0.000	0.000	0.000
250	B	257	ASN	0	-0.059	-0.042	30.872	-0.013	-0.013	0.000	0.000	0.000	0.000
251	B	258	ASP	-1	-0.735	-0.812	29.242	-0.259	-0.259	0.000	0.000	0.000	0.000
252	B	259	ILE	0	-0.015	-0.011	29.159	0.014	0.014	0.000	0.000	0.000	0.000
253	B	260	VAL	0	-0.021	0.001	24.351	-0.018	-0.018	0.000	0.000	0.000	0.000
254	B	261	ALA	0	0.030	0.014	26.682	0.023	0.023	0.000	0.000	0.000	0.000
255	B	262	GLU	-1	-0.800	-0.883	25.720	-0.369	-0.369	0.000	0.000	0.000	0.000
256	B	263	VAL	0	-0.002	-0.015	25.402	0.031	0.031	0.000	0.000	0.000	0.000
257	B	264	PRO	0	-0.006	0.016	24.890	-0.037	-0.037	0.000	0.000	0.000	0.000
258	B	265	ALA	0	0.010	0.009	21.795	0.016	0.016	0.000	0.000	0.000	0.000
259	B	266	VAL	0	-0.013	-0.001	20.188	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	267	ILE	0	-0.017	-0.005	14.360	-0.018	-0.018	0.000	0.000	0.000	0.000
261	B	268	GLY	0	-0.001	-0.020	15.354	0.052	0.052	0.000	0.000	0.000	0.000
262	B	269	LYS	1	0.897	0.921	9.999	0.703	0.703	0.000	0.000	0.000	0.000
263	B	270	SER	0	-0.011	-0.002	11.034	-0.170	-0.170	0.000	0.000	0.000	0.000
264	B	271	GLY	0	0.034	0.015	13.274	0.016	0.016	0.000	0.000	0.000	0.000
265	B	272	ILE	0	-0.066	-0.037	14.694	0.045	0.045	0.000	0.000	0.000	0.000
266	B	273	GLU	-1	-0.850	-0.897	18.475	-0.511	-0.511	0.000	0.000	0.000	0.000
267	B	274	ARG	1	0.980	0.975	20.557	0.393	0.393	0.000	0.000	0.000	0.000
268	B	275	ILE	0	-0.002	0.002	23.654	-0.024	-0.024	0.000	0.000	0.000	0.000
269	B	276	ILE	0	-0.082	-0.046	25.624	0.025	0.025	0.000	0.000	0.000	0.000
270	B	277	GLU	-1	-0.767	-0.872	28.230	-0.245	-0.245	0.000	0.000	0.000	0.000
271	B	278	LEU	0	-0.014	-0.008	31.197	0.012	0.012	0.000	0.000	0.000	0.000
272	B	279	PRO	0	-0.007	-0.006	33.657	0.007	0.007	0.000	0.000	0.000	0.000
273	B	280	LEU	0	-0.001	0.000	34.892	0.007	0.007	0.000	0.000	0.000	0.000
274	B	281	THR	0	0.017	0.002	38.666	0.004	0.004	0.000	0.000	0.000	0.000
275	B	282	GLU	-1	-0.801	-0.914	41.598	-0.141	-0.141	0.000	0.000	0.000	0.000
276	B	283	ASP	-1	-0.922	-0.952	43.550	-0.126	-0.126	0.000	0.000	0.000	0.000
277	B	284	GLU	-1	-0.815	-0.879	38.444	-0.168	-0.168	0.000	0.000	0.000	0.000
278	B	285	LYS	1	0.903	0.940	38.496	0.139	0.139	0.000	0.000	0.000	0.000
279	B	286	ARG	1	0.901	0.946	39.247	0.129	0.129	0.000	0.000	0.000	0.000
280	B	287	LYS	1	0.950	0.980	38.343	0.154	0.154	0.000	0.000	0.000	0.000
281	B	288	PHE	0	0.007	0.003	31.044	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	289	ASP	-1	-0.821	-0.874	35.603	-0.178	-0.178	0.000	0.000	0.000	0.000
283	B	290	GLU	-1	-0.867	-0.930	37.810	-0.145	-0.145	0.000	0.000	0.000	0.000
284	B	291	ALA	0	-0.032	-0.012	33.262	0.000	0.000	0.000	0.000	0.000	0.000
285	B	292	VAL	0	0.028	0.016	32.439	-0.008	-0.008	0.000	0.000	0.000	0.000
286	B	293	GLN	0	-0.027	-0.009	33.997	-0.005	-0.005	0.000	0.000	0.000	0.000
287	B	294	ALA	0	-0.075	-0.039	34.279	0.005	0.005	0.000	0.000	0.000	0.000
288	B	295	VAL	0	0.011	0.003	29.058	0.002	0.002	0.000	0.000	0.000	0.000
289	B	296	LYS	1	0.914	0.958	32.068	0.217	0.217	0.000	0.000	0.000	0.000
290	B	297	LYS	1	0.975	0.982	34.212	0.148	0.148	0.000	0.000	0.000	0.000
291	B	298	LEU	0	-0.013	0.010	29.279	0.004	0.004	0.000	0.000	0.000	0.000
292	B	299	VAL	0	0.021	-0.004	28.481	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	300	GLU	-1	-0.898	-0.943	30.860	-0.163	-0.163	0.000	0.000	0.000	0.000
294	B	301	THR	0	-0.082	-0.029	33.140	0.014	0.014	0.000	0.000	0.000	0.000
295	B	302	LEU	0	-0.029	-0.015	26.866	0.002	0.002	0.000	0.000	0.000	0.000
296	B	303	PRO	0	0.044	0.017	29.645	0.003	0.003	0.000	0.000	0.000	0.000
297	B	304	PRO	0	0.029	-0.008	30.201	-0.013	-0.013	0.000	0.000	0.000	0.000
298	B	305	GLN	0	-0.013	0.003	28.655	-0.010	-0.010	0.000	0.000	0.000	0.000
299	B	306	LEU	0	-0.010	-0.007	24.645	-0.015	-0.015	0.000	0.000	0.000	0.000
300	B	307	ARG	1	0.840	0.952	25.591	0.156	0.156	0.000	0.000	0.000	0.000
301	B	308	GLU	-1	-0.896	-0.950	25.370	-0.276	-0.276	0.000	0.000	0.000	0.000

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