FMO DATABASE

FMODB ID: 9M872

Calculation Name: 2B3T-B-Xray372

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine

ligand 3-letter code: SAH

PDB ID: 2B3T

Chain ID: B

ChEMBL ID:

UniProt ID: P0ACC1

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4065088.202263
FMO2-HF: Nuclear repulsion	3944127.115836
FMO2-HF: Total energy	-120961.086427
FMO2-MP2: Total energy	-121313.900913

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:3:ALA)

Summations of interaction energy for fragment #1(B:3:ALA)

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.
-27.375	-26.976	18.688	-11.503	-7.584	-0.112

Interaction energy analysis for fragmet #1(B:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.010

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	5	LEU	0	0.018	-0.020	3.815	-3.631	-1.778	-0.022	-0.926	-0.905	0.003
4	B	6	GLU	-1	-0.790	-0.863	1.830	-21.703	-23.265	18.711	-10.562	-6.587	-0.115
5	B	7	ALA	0	0.027	0.005	4.624	-0.154	-0.046	-0.001	-0.015	-0.092	0.000
6	B	8	LEU	0	-0.071	-0.042	6.267	0.132	0.132	0.000	0.000	0.000	0.000
7	B	9	HIS	0	0.138	0.068	7.112	-0.010	-0.010	0.000	0.000	0.000	0.000
8	B	10	GLU	-1	-0.920	-0.950	6.856	-2.048	-2.048	0.000	0.000	0.000	0.000
9	B	11	ARG	1	0.895	0.966	9.084	0.457	0.457	0.000	0.000	0.000	0.000
10	B	12	HIS	0	-0.064	-0.042	12.195	0.126	0.126	0.000	0.000	0.000	0.000
11	B	13	GLU	-1	-0.884	-0.937	12.748	-0.452	-0.452	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.938	-0.962	13.868	-0.421	-0.421	0.000	0.000	0.000	0.000
13	B	15	VAL	0	-0.015	-0.024	15.689	0.046	0.046	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.031	-0.007	17.672	0.008	0.008	0.000	0.000	0.000	0.000
15	B	17	ALA	0	0.009	0.018	18.572	0.025	0.025	0.000	0.000	0.000	0.000
16	B	18	LEU	0	0.010	0.006	19.838	0.024	0.024	0.000	0.000	0.000	0.000
17	B	19	LEU	0	-0.054	-0.034	21.740	0.021	0.021	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.053	-0.051	23.185	0.017	0.017	0.000	0.000	0.000	0.000
19	B	21	ASP	-1	-0.880	-0.922	24.307	-0.178	-0.178	0.000	0.000	0.000	0.000
20	B	22	ALA	0	0.007	-0.003	26.836	0.013	0.013	0.000	0.000	0.000	0.000
21	B	23	GLN	0	-0.066	-0.014	28.243	0.016	0.016	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.032	-0.026	29.464	0.003	0.003	0.000	0.000	0.000	0.000
23	B	25	ILE	0	-0.029	-0.002	32.065	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	26	ALA	0	-0.052	-0.037	34.154	0.005	0.005	0.000	0.000	0.000	0.000
25	B	27	ASP	-1	-0.860	-0.927	33.522	-0.057	-0.057	0.000	0.000	0.000	0.000
26	B	32	GLN	0	-0.059	-0.037	36.615	0.005	0.005	0.000	0.000	0.000	0.000
27	B	33	GLU	-1	-0.777	-0.857	36.654	-0.026	-0.026	0.000	0.000	0.000	0.000
28	B	34	ARG	1	0.769	0.859	34.202	0.021	0.021	0.000	0.000	0.000	0.000
29	B	35	PHE	0	0.097	0.058	32.521	0.002	0.002	0.000	0.000	0.000	0.000
30	B	36	ARG	1	0.935	0.956	32.053	0.009	0.009	0.000	0.000	0.000	0.000
31	B	37	ALA	0	-0.031	-0.018	30.265	0.001	0.001	0.000	0.000	0.000	0.000
32	B	38	LEU	0	0.087	0.046	26.550	0.003	0.003	0.000	0.000	0.000	0.000
33	B	39	SER	0	0.006	0.000	27.095	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	40	ARG	1	0.911	0.937	27.134	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	41	GLU	-1	-0.918	-0.953	22.000	-0.056	-0.056	0.000	0.000	0.000	0.000
36	B	42	TYR	0	0.062	0.045	22.966	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	43	ALA	0	-0.049	-0.036	23.093	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	44	GLN	0	-0.077	-0.033	21.555	0.015	0.015	0.000	0.000	0.000	0.000
39	B	45	LEU	0	-0.029	-0.036	17.967	0.006	0.006	0.000	0.000	0.000	0.000
40	B	46	SER	0	0.049	0.028	18.405	-0.032	-0.032	0.000	0.000	0.000	0.000
41	B	47	ASP	-1	-0.885	-0.920	19.357	-0.045	-0.045	0.000	0.000	0.000	0.000
42	B	48	VAL	0	-0.021	-0.022	14.585	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	49	SER	0	0.006	0.001	14.146	-0.050	-0.050	0.000	0.000	0.000	0.000
44	B	50	ARG	1	0.850	0.909	15.257	0.035	0.035	0.000	0.000	0.000	0.000
45	B	51	CYS	0	-0.043	-0.009	13.767	0.015	0.015	0.000	0.000	0.000	0.000
46	B	52	PHE	0	0.123	0.036	7.390	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	53	THR	0	-0.053	-0.016	11.636	-0.115	-0.115	0.000	0.000	0.000	0.000
48	B	54	ASP	-1	-0.948	-0.977	13.152	-0.231	-0.231	0.000	0.000	0.000	0.000
49	B	55	TRP	0	-0.093	-0.057	6.938	-0.105	-0.105	0.000	0.000	0.000	0.000
50	B	56	GLN	0	-0.021	-0.012	10.051	-0.202	-0.202	0.000	0.000	0.000	0.000
51	B	57	GLN	0	-0.034	0.006	11.713	0.029	0.029	0.000	0.000	0.000	0.000
52	B	58	VAL	0	-0.086	-0.023	12.812	0.058	0.058	0.000	0.000	0.000	0.000
53	B	94	GLN	0	-0.052	-0.044	15.878	0.008	0.008	0.000	0.000	0.000	0.000
54	B	95	GLN	0	0.036	0.026	10.741	0.001	0.001	0.000	0.000	0.000	0.000
55	B	96	LEU	0	-0.025	-0.019	11.963	0.048	0.048	0.000	0.000	0.000	0.000
56	B	97	GLN	0	0.034	0.014	8.311	-0.057	-0.057	0.000	0.000	0.000	0.000
57	B	98	VAL	0	0.015	0.013	9.907	0.015	0.015	0.000	0.000	0.000	0.000
58	B	99	LEU	0	0.057	0.032	12.290	0.100	0.100	0.000	0.000	0.000	0.000
59	B	100	LEU	0	-0.019	-0.006	14.788	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	101	LEU	0	-0.021	-0.019	10.835	-0.019	-0.019	0.000	0.000	0.000	0.000
61	B	102	PRO	0	-0.049	-0.022	15.243	-0.033	-0.033	0.000	0.000	0.000	0.000
62	B	103	LYS	1	0.915	0.958	17.305	-0.154	-0.154	0.000	0.000	0.000	0.000
63	B	104	ASP	-1	-0.810	-0.911	20.921	0.177	0.177	0.000	0.000	0.000	0.000
64	B	105	PRO	0	-0.059	-0.021	24.465	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	106	ASP	-1	-0.890	-0.963	27.956	0.085	0.085	0.000	0.000	0.000	0.000
66	B	107	ASP	-1	-0.771	-0.848	27.452	0.132	0.132	0.000	0.000	0.000	0.000
67	B	108	GLU	-1	-0.893	-0.969	29.995	0.071	0.071	0.000	0.000	0.000	0.000
68	B	109	ARG	1	0.863	0.950	32.528	-0.066	-0.066	0.000	0.000	0.000	0.000
69	B	110	ASN	0	0.041	0.007	35.408	0.003	0.003	0.000	0.000	0.000	0.000
70	B	111	ALA	0	0.053	0.007	37.407	0.004	0.004	0.000	0.000	0.000	0.000
71	B	112	PHE	0	0.005	0.009	39.424	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	113	LEU	0	-0.003	0.004	39.939	0.005	0.005	0.000	0.000	0.000	0.000
73	B	114	GLU	-1	-0.791	-0.898	42.517	0.065	0.065	0.000	0.000	0.000	0.000
74	B	115	VAL	0	-0.013	-0.009	44.045	0.005	0.005	0.000	0.000	0.000	0.000
75	B	116	ARG	1	0.754	0.851	43.828	-0.073	-0.073	0.000	0.000	0.000	0.000
76	B	117	ALA	0	-0.005	0.009	47.641	0.003	0.003	0.000	0.000	0.000	0.000
77	B	118	GLY	0	0.000	-0.011	49.022	0.000	0.000	0.000	0.000	0.000	0.000
78	B	119	THR	0	-0.046	-0.021	48.689	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	120	GLY	0	0.054	0.018	50.629	0.001	0.001	0.000	0.000	0.000	0.000
80	B	121	GLY	0	0.004	0.011	53.413	0.000	0.000	0.000	0.000	0.000	0.000
81	B	122	ASP	-1	-0.800	-0.915	55.474	0.049	0.049	0.000	0.000	0.000	0.000
82	B	123	GLU	-1	-0.871	-0.943	53.330	0.058	0.058	0.000	0.000	0.000	0.000
83	B	124	ALA	0	0.027	0.012	50.872	0.001	0.001	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.051	0.023	51.483	0.001	0.001	0.000	0.000	0.000	0.000
85	B	126	LEU	0	0.029	0.019	53.079	0.000	0.000	0.000	0.000	0.000	0.000
86	B	127	PHE	0	-0.047	-0.036	45.303	0.000	0.000	0.000	0.000	0.000	0.000
87	B	128	ALA	0	0.044	0.018	48.699	0.003	0.003	0.000	0.000	0.000	0.000
88	B	129	GLY	0	-0.005	0.007	49.198	0.000	0.000	0.000	0.000	0.000	0.000
89	B	130	ASP	-1	-0.847	-0.916	49.189	0.057	0.057	0.000	0.000	0.000	0.000
90	B	131	LEU	0	-0.004	-0.011	43.299	0.001	0.001	0.000	0.000	0.000	0.000
91	B	132	PHE	0	0.062	0.021	45.462	0.001	0.001	0.000	0.000	0.000	0.000
92	B	133	ARG	1	0.824	0.892	47.097	-0.053	-0.053	0.000	0.000	0.000	0.000
93	B	134	MET	0	0.020	0.017	42.649	0.000	0.000	0.000	0.000	0.000	0.000
94	B	135	TYR	0	0.031	0.012	40.856	0.001	0.001	0.000	0.000	0.000	0.000
95	B	136	SER	0	0.032	0.017	43.430	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	137	ARG	1	0.738	0.858	46.082	-0.054	-0.054	0.000	0.000	0.000	0.000
97	B	138	TYR	0	-0.065	-0.053	36.082	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	139	ALA	0	-0.029	-0.023	41.663	0.000	0.000	0.000	0.000	0.000	0.000
99	B	140	GLU	-1	-0.839	-0.892	42.710	0.038	0.038	0.000	0.000	0.000	0.000
100	B	141	ALA	0	-0.008	0.005	42.457	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	142	ARG	1	0.832	0.926	34.702	-0.077	-0.077	0.000	0.000	0.000	0.000
102	B	143	ARG	1	0.776	0.868	41.087	-0.037	-0.037	0.000	0.000	0.000	0.000
103	B	144	TRP	0	0.036	0.013	36.018	0.000	0.000	0.000	0.000	0.000	0.000
104	B	145	ARG	1	0.859	0.915	42.929	-0.039	-0.039	0.000	0.000	0.000	0.000
105	B	146	VAL	0	0.019	0.017	45.234	0.002	0.002	0.000	0.000	0.000	0.000
106	B	147	GLU	-1	-0.854	-0.919	46.671	0.034	0.034	0.000	0.000	0.000	0.000
107	B	148	ILE	0	0.011	0.016	48.562	0.002	0.002	0.000	0.000	0.000	0.000
108	B	149	MET	0	-0.035	-0.009	47.043	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	150	SER	0	0.025	-0.003	51.666	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	151	ALA	0	0.029	0.022	52.179	0.002	0.002	0.000	0.000	0.000	0.000
111	B	152	SER	0	-0.066	-0.023	54.483	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	153	GLU	-1	-0.857	-0.920	56.117	0.041	0.041	0.000	0.000	0.000	0.000
113	B	154	GLY	0	-0.050	-0.014	57.557	0.000	0.000	0.000	0.000	0.000	0.000
114	B	155	GLU	-1	-0.945	-0.970	58.159	0.039	0.039	0.000	0.000	0.000	0.000
115	B	156	HIS	0	-0.076	-0.062	60.251	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	157	GLY	0	-0.007	0.022	59.765	0.000	0.000	0.000	0.000	0.000	0.000
117	B	158	GLY	0	0.003	0.005	55.790	0.001	0.001	0.000	0.000	0.000	0.000
118	B	159	TYR	0	-0.013	-0.004	52.304	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	160	LYS	1	0.942	0.955	52.454	-0.046	-0.046	0.000	0.000	0.000	0.000
120	B	161	GLU	-1	-0.822	-0.928	48.959	0.064	0.064	0.000	0.000	0.000	0.000
121	B	162	ILE	0	-0.001	-0.005	48.525	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	163	ILE	0	-0.032	0.003	45.729	0.003	0.003	0.000	0.000	0.000	0.000
123	B	164	ALA	0	-0.009	-0.005	45.826	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	165	LYS	1	0.820	0.892	44.148	-0.043	-0.043	0.000	0.000	0.000	0.000
125	B	166	ILE	0	0.018	0.009	40.702	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	167	SER	0	-0.028	-0.039	41.047	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	168	GLY	0	0.017	0.020	39.767	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	169	ASP	-1	-0.929	-0.945	34.879	0.046	0.046	0.000	0.000	0.000	0.000
129	B	170	GLY	0	0.043	0.028	32.570	0.003	0.003	0.000	0.000	0.000	0.000
130	B	171	VAL	0	-0.039	-0.013	33.320	0.003	0.003	0.000	0.000	0.000	0.000
131	B	172	TYR	0	0.057	0.035	30.916	0.010	0.010	0.000	0.000	0.000	0.000
132	B	173	GLY	0	0.024	-0.018	30.199	0.007	0.007	0.000	0.000	0.000	0.000
133	B	174	ARG	1	0.710	0.835	30.022	-0.096	-0.096	0.000	0.000	0.000	0.000
134	B	175	LEU	0	-0.006	-0.016	32.542	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	176	LYS	1	0.867	0.968	26.983	-0.159	-0.159	0.000	0.000	0.000	0.000
136	B	177	PHE	0	0.060	0.019	27.111	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	178	GLU	-1	-0.763	-0.842	32.699	0.111	0.111	0.000	0.000	0.000	0.000
138	B	179	SER	0	-0.039	-0.025	35.327	-0.009	-0.009	0.000	0.000	0.000	0.000
139	B	180	GLY	0	0.006	0.006	36.342	0.007	0.007	0.000	0.000	0.000	0.000
140	B	181	GLY	0	-0.042	-0.024	38.278	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	182	HIS	0	0.011	0.013	38.868	0.004	0.004	0.000	0.000	0.000	0.000
142	B	183	ARG	1	0.896	0.939	42.359	-0.099	-0.099	0.000	0.000	0.000	0.000
143	B	184	VAL	0	0.054	0.037	44.715	0.003	0.003	0.000	0.000	0.000	0.000
144	B	185	GLN	0	-0.065	-0.031	46.520	0.002	0.002	0.000	0.000	0.000	0.000
145	B	186	ARG	1	0.877	0.922	49.479	-0.058	-0.058	0.000	0.000	0.000	0.000
146	B	187	VAL	0	0.053	0.033	52.325	0.001	0.001	0.000	0.000	0.000	0.000
147	B	188	PRO	0	0.004	-0.001	55.846	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	189	ALA	0	0.059	0.039	57.965	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	190	THR	0	-0.044	-0.018	60.747	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	191	GLU	-1	-0.809	-0.910	59.842	0.045	0.045	0.000	0.000	0.000	0.000
151	B	192	SER	0	-0.015	0.000	62.349	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	193	GLN	0	-0.071	-0.034	62.425	0.001	0.001	0.000	0.000	0.000	0.000
153	B	194	GLY	0	0.032	0.015	60.096	0.001	0.001	0.000	0.000	0.000	0.000
154	B	195	ARG	1	0.849	0.929	56.853	-0.049	-0.049	0.000	0.000	0.000	0.000
155	B	196	ILE	0	-0.023	-0.030	51.715	0.000	0.000	0.000	0.000	0.000	0.000
156	B	197	HIS	0	0.007	-0.007	53.624	0.001	0.001	0.000	0.000	0.000	0.000
157	B	198	THR	0	-0.063	-0.031	48.122	0.003	0.003	0.000	0.000	0.000	0.000
158	B	199	SER	0	0.005	0.007	50.081	0.000	0.000	0.000	0.000	0.000	0.000
159	B	200	ALA	0	-0.077	-0.058	45.528	0.004	0.004	0.000	0.000	0.000	0.000
160	B	201	CYS	0	0.005	0.029	45.742	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	202	THR	0	-0.027	-0.025	42.309	0.007	0.007	0.000	0.000	0.000	0.000
162	B	203	VAL	0	0.012	0.017	40.118	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	204	ALA	0	-0.013	0.011	39.675	0.007	0.007	0.000	0.000	0.000	0.000
164	B	205	VAL	0	0.004	-0.007	36.655	-0.005	-0.005	0.000	0.000	0.000	0.000
165	B	206	MET	0	0.006	0.021	36.688	0.004	0.004	0.000	0.000	0.000	0.000
166	B	207	PRO	0	0.027	0.020	35.046	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	208	GLU	-1	-0.852	-0.911	37.192	0.046	0.046	0.000	0.000	0.000	0.000
168	B	209	LEU	0	-0.016	-0.009	38.186	0.001	0.001	0.000	0.000	0.000	0.000
169	B	210	PRO	0	0.009	-0.012	38.013	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	211	ASP	-1	-0.871	-0.936	41.131	0.033	0.033	0.000	0.000	0.000	0.000
171	B	212	ALA	0	-0.043	-0.031	43.375	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	213	GLU	-1	-1.062	-1.028	38.370	0.046	0.046	0.000	0.000	0.000	0.000
173	B	214	LEU	0	-0.010	0.005	41.805	0.002	0.002	0.000	0.000	0.000	0.000
174	B	215	PRO	0	0.013	0.010	42.147	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	216	ASP	-1	-0.913	-0.948	44.253	0.028	0.028	0.000	0.000	0.000	0.000
176	B	217	VAL	0	-0.023	0.003	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	218	ASN	0	-0.075	-0.074	47.917	0.002	0.002	0.000	0.000	0.000	0.000
178	B	219	PRO	0	-0.031	0.000	51.027	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	220	ALA	0	0.022	0.013	54.136	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	221	ASP	-1	-0.884	-0.939	49.969	0.039	0.039	0.000	0.000	0.000	0.000
181	B	222	LEU	0	0.015	-0.013	51.065	0.003	0.003	0.000	0.000	0.000	0.000
182	B	223	ARG	1	0.857	0.928	54.018	-0.040	-0.040	0.000	0.000	0.000	0.000
183	B	224	ILE	0	-0.014	-0.012	55.872	0.001	0.001	0.000	0.000	0.000	0.000
184	B	225	ASP	-1	-0.846	-0.905	57.855	0.034	0.034	0.000	0.000	0.000	0.000
185	B	226	THR	0	-0.013	-0.028	59.805	0.000	0.000	0.000	0.000	0.000	0.000
186	B	227	PHE	0	0.015	0.000	57.013	0.000	0.000	0.000	0.000	0.000	0.000
187	B	228	ARG	1	0.905	0.949	61.897	-0.026	-0.026	0.000	0.000	0.000	0.000
188	B	229	SER	0	0.052	0.040	65.696	0.000	0.000	0.000	0.000	0.000	0.000
189	B	230	SER	0	-0.019	-0.015	66.581	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	231	GLY	0	0.005	-0.004	69.526	0.000	0.000	0.000	0.000	0.000	0.000
191	B	232	ALA	0	-0.010	0.005	71.742	0.000	0.000	0.000	0.000	0.000	0.000
192	B	233	GLY	0	-0.016	-0.008	71.295	0.000	0.000	0.000	0.000	0.000	0.000
193	B	234	GLY	0	0.013	-0.007	71.387	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	235	GLN	0	0.010	-0.009	73.043	0.000	0.000	0.000	0.000	0.000	0.000
195	B	236	HIS	0	-0.006	0.010	75.948	0.000	0.000	0.000	0.000	0.000	0.000
196	B	237	VAL	0	-0.027	-0.004	71.887	0.000	0.000	0.000	0.000	0.000	0.000
197	B	238	ASN	0	0.008	0.000	70.731	0.000	0.000	0.000	0.000	0.000	0.000
198	B	239	THR	0	-0.018	0.002	66.569	0.000	0.000	0.000	0.000	0.000	0.000
199	B	240	THR	0	-0.006	-0.024	65.633	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	241	ASP	-1	-0.844	-0.895	61.789	0.031	0.031	0.000	0.000	0.000	0.000
201	B	242	SER	0	-0.080	-0.032	61.572	0.000	0.000	0.000	0.000	0.000	0.000
202	B	243	ALA	0	0.048	0.011	59.189	0.001	0.001	0.000	0.000	0.000	0.000
203	B	244	ILE	0	-0.086	-0.032	55.688	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	245	ARG	1	0.881	0.920	55.103	-0.038	-0.038	0.000	0.000	0.000	0.000
205	B	246	ILE	0	-0.031	-0.013	52.345	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	247	THR	0	-0.005	0.002	52.055	0.002	0.002	0.000	0.000	0.000	0.000
207	B	248	HIS	0	0.034	0.000	46.450	0.000	0.000	0.000	0.000	0.000	0.000
208	B	249	LEU	0	-0.055	-0.012	50.576	0.002	0.002	0.000	0.000	0.000	0.000
209	B	250	PRO	0	-0.013	-0.003	47.833	0.001	0.001	0.000	0.000	0.000	0.000
210	B	251	THR	0	-0.031	-0.018	43.884	0.001	0.001	0.000	0.000	0.000	0.000
211	B	252	GLY	0	0.058	0.024	46.646	0.003	0.003	0.000	0.000	0.000	0.000
212	B	253	ILE	0	-0.045	-0.007	43.679	0.000	0.000	0.000	0.000	0.000	0.000
213	B	254	VAL	0	0.021	0.015	47.771	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	255	VAL	0	0.002	0.013	47.471	0.003	0.003	0.000	0.000	0.000	0.000
215	B	256	GLU	-1	-0.838	-0.915	50.428	0.042	0.042	0.000	0.000	0.000	0.000
216	B	257	CYS	0	-0.050	-0.013	51.854	0.002	0.002	0.000	0.000	0.000	0.000
217	B	258	GLN	0	-0.032	-0.024	54.459	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	259	ASP	-1	-0.739	-0.820	56.224	0.034	0.034	0.000	0.000	0.000	0.000
219	B	260	GLU	-1	-0.843	-0.934	58.445	0.030	0.030	0.000	0.000	0.000	0.000
220	B	261	ARG	1	0.700	0.850	53.752	-0.034	-0.034	0.000	0.000	0.000	0.000
221	B	262	SER	0	0.013	-0.007	60.372	0.001	0.001	0.000	0.000	0.000	0.000
222	B	263	GLN	0	0.077	0.033	59.507	0.001	0.001	0.000	0.000	0.000	0.000
223	B	264	HIS	0	-0.033	-0.023	57.856	0.002	0.002	0.000	0.000	0.000	0.000
224	B	265	LYS	1	0.999	1.001	54.681	-0.026	-0.026	0.000	0.000	0.000	0.000
225	B	266	ASN	0	0.062	0.024	54.787	0.003	0.003	0.000	0.000	0.000	0.000
226	B	267	LYS	1	1.005	1.003	54.172	-0.026	-0.026	0.000	0.000	0.000	0.000
227	B	268	ALA	0	0.024	0.024	53.033	0.002	0.002	0.000	0.000	0.000	0.000
228	B	269	LYS	1	0.833	0.904	50.599	-0.035	-0.035	0.000	0.000	0.000	0.000
229	B	270	ALA	0	0.028	-0.007	49.739	0.003	0.003	0.000	0.000	0.000	0.000
230	B	271	LEU	0	-0.048	-0.036	49.585	0.002	0.002	0.000	0.000	0.000	0.000
231	B	272	SER	0	0.030	0.021	45.263	0.001	0.001	0.000	0.000	0.000	0.000
232	B	273	VAL	0	-0.002	-0.002	45.012	0.003	0.003	0.000	0.000	0.000	0.000
233	B	274	LEU	0	-0.042	-0.011	45.240	0.004	0.004	0.000	0.000	0.000	0.000
234	B	275	GLY	0	0.073	0.032	44.096	0.003	0.003	0.000	0.000	0.000	0.000
235	B	276	ALA	0	0.014	0.010	40.821	0.003	0.003	0.000	0.000	0.000	0.000
236	B	277	ARG	1	0.880	0.916	40.436	-0.058	-0.058	0.000	0.000	0.000	0.000
237	B	278	ILE	0	-0.037	-0.011	41.224	0.004	0.004	0.000	0.000	0.000	0.000
238	B	279	HIS	0	0.019	0.008	33.867	0.003	0.003	0.000	0.000	0.000	0.000
239	B	280	ALA	0	-0.018	-0.005	36.592	0.007	0.007	0.000	0.000	0.000	0.000
240	B	281	ALA	0	-0.022	-0.004	37.849	0.005	0.005	0.000	0.000	0.000	0.000
241	B	282	GLU	-1	-0.809	-0.914	34.672	0.091	0.091	0.000	0.000	0.000	0.000
242	B	283	MET	0	-0.071	-0.031	32.238	0.005	0.005	0.000	0.000	0.000	0.000
243	B	284	ALA	0	0.024	0.016	31.896	0.011	0.011	0.000	0.000	0.000	0.000
244	B	285	LYS	1	0.833	0.922	33.520	-0.086	-0.086	0.000	0.000	0.000	0.000
245	B	286	ARG	1	0.868	0.924	28.249	-0.114	-0.114	0.000	0.000	0.000	0.000
246	B	287	GLN	0	0.000	0.016	29.212	0.013	0.013	0.000	0.000	0.000	0.000
247	B	288	GLN	0	-0.023	-0.006	20.083	-0.026	-0.026	0.000	0.000	0.000	0.000
248	B	289	ALA	0	-0.023	-0.020	24.550	-0.011	-0.011	0.000	0.000	0.000	0.000
249	B	290	GLU	-1	-0.886	-0.940	19.952	0.333	0.333	0.000	0.000	0.000	0.000
250	B	291	ALA	0	-0.021	-0.012	19.899	0.020	0.020	0.000	0.000	0.000	0.000
251	B	292	SER	0	0.039	0.004	18.032	0.012	0.012	0.000	0.000	0.000	0.000
252	B	293	THR	0	-0.077	-0.019	20.250	-0.037	-0.037	0.000	0.000	0.000	0.000
253	B	294	ARG	1	0.712	0.782	22.330	-0.342	-0.342	0.000	0.000	0.000	0.000
254	B	295	ARG	1	0.902	0.977	24.660	-0.183	-0.183	0.000	0.000	0.000	0.000
255	B	296	ASN	0	0.010	0.002	26.146	-0.012	-0.012	0.000	0.000	0.000	0.000
256	B	304	SER	0	0.016	0.004	40.606	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	305	ASP	-1	-0.871	-0.939	36.235	0.129	0.129	0.000	0.000	0.000	0.000
258	B	306	ARG	1	0.809	0.907	37.272	-0.093	-0.093	0.000	0.000	0.000	0.000
259	B	307	ASN	0	0.044	0.022	35.062	0.009	0.009	0.000	0.000	0.000	0.000
260	B	308	ARG	1	0.833	0.867	34.277	-0.116	-0.116	0.000	0.000	0.000	0.000
261	B	309	THR	0	-0.120	-0.059	38.715	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	310	TYR	0	0.032	0.007	41.073	0.003	0.003	0.000	0.000	0.000	0.000
263	B	311	ASN	0	-0.017	-0.016	44.312	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	312	PHE	0	0.100	0.026	46.621	0.001	0.001	0.000	0.000	0.000	0.000
265	B	313	PRO	0	-0.039	-0.010	49.306	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	314	GLN	0	0.011	0.014	45.709	0.003	0.003	0.000	0.000	0.000	0.000
267	B	315	GLY	0	0.057	0.038	46.869	0.000	0.000	0.000	0.000	0.000	0.000
268	B	316	ARG	1	0.825	0.904	40.775	-0.095	-0.095	0.000	0.000	0.000	0.000
269	B	317	VAL	0	0.046	0.020	38.972	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	318	THR	0	-0.054	-0.040	36.567	0.000	0.000	0.000	0.000	0.000	0.000
271	B	319	ASP	-1	-0.739	-0.838	33.071	0.146	0.146	0.000	0.000	0.000	0.000
272	B	320	HIS	0	-0.031	-0.034	33.406	0.011	0.011	0.000	0.000	0.000	0.000
273	B	321	ARG	1	0.793	0.865	30.505	-0.141	-0.141	0.000	0.000	0.000	0.000
274	B	322	ILE	0	-0.014	0.002	27.718	0.014	0.014	0.000	0.000	0.000	0.000
275	B	323	ASN	0	-0.063	-0.017	28.872	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	324	LEU	0	0.043	0.046	31.337	-0.004	-0.004	0.000	0.000	0.000	0.000
277	B	325	THR	0	-0.007	-0.017	33.223	-0.009	-0.009	0.000	0.000	0.000	0.000
278	B	326	LEU	0	0.030	0.026	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	327	TYR	0	-0.020	-0.009	38.501	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	328	ARG	1	0.809	0.863	40.678	-0.073	-0.073	0.000	0.000	0.000	0.000
281	B	329	LEU	0	0.022	0.032	42.482	0.001	0.001	0.000	0.000	0.000	0.000
282	B	330	ASP	-1	-0.815	-0.905	44.480	0.062	0.062	0.000	0.000	0.000	0.000
283	B	331	GLU	-1	-0.829	-0.916	42.396	0.062	0.062	0.000	0.000	0.000	0.000
284	B	332	VAL	0	-0.014	-0.011	39.635	0.000	0.000	0.000	0.000	0.000	0.000
285	B	333	MET	0	-0.029	0.009	42.510	0.001	0.001	0.000	0.000	0.000	0.000
286	B	334	GLU	-1	-0.807	-0.872	45.813	0.048	0.048	0.000	0.000	0.000	0.000
287	B	335	GLY	0	0.038	0.023	43.636	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	336	LYS	1	0.835	0.921	40.296	-0.061	-0.061	0.000	0.000	0.000	0.000
289	B	337	LEU	0	0.068	0.018	37.816	0.003	0.003	0.000	0.000	0.000	0.000
290	B	338	ASP	-1	-0.705	-0.820	33.998	0.097	0.097	0.000	0.000	0.000	0.000
291	B	339	MET	0	-0.095	-0.024	33.423	0.007	0.007	0.000	0.000	0.000	0.000
292	B	340	LEU	0	-0.027	-0.037	33.705	0.005	0.005	0.000	0.000	0.000	0.000
293	B	341	ILE	0	0.007	0.003	31.569	0.011	0.011	0.000	0.000	0.000	0.000
294	B	342	GLU	-1	-0.812	-0.884	28.262	0.137	0.137	0.000	0.000	0.000	0.000
295	B	343	PRO	0	0.026	0.015	27.822	0.014	0.014	0.000	0.000	0.000	0.000
296	B	344	ILE	0	-0.090	-0.030	26.862	0.019	0.019	0.000	0.000	0.000	0.000
297	B	345	ILE	0	0.050	0.021	25.440	0.013	0.013	0.000	0.000	0.000	0.000
298	B	346	GLN	0	0.000	-0.012	23.128	0.010	0.010	0.000	0.000	0.000	0.000
299	B	347	GLU	-1	-0.870	-0.913	21.981	0.326	0.326	0.000	0.000	0.000	0.000
300	B	348	HIS	0	-0.010	-0.007	22.153	0.025	0.025	0.000	0.000	0.000	0.000
301	B	349	GLN	0	0.029	0.016	18.801	-0.003	-0.003	0.000	0.000	0.000	0.000
302	B	350	ALA	0	0.007	-0.006	17.513	0.047	0.047	0.000	0.000	0.000	0.000
303	B	351	ASP	-1	-0.816	-0.870	17.095	0.438	0.438	0.000	0.000	0.000	0.000
304	B	352	GLN	0	-0.014	-0.004	17.827	0.048	0.048	0.000	0.000	0.000	0.000
305	B	353	LEU	0	-0.121	-0.004	13.794	0.054	0.054	0.000	0.000	0.000	0.000
306	B	354	ALA	0	-0.040	-0.046	12.896	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ALA)