FMO DATABASE

FMODB ID: L7NG9

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	OptH
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	-4066797.808461
FMO2-HF: Nuclear repulsion	3945840.529514
FMO2-HF: Total energy	-120957.278947
FMO2-MP2: Total energy	-121310.628603

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.
-18.987	-18.741	15.131	-9.24	-6.136	-0.063

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 : 0.029 / q_NPA : 0.001

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	-0.007	-0.047	3.815	-3.529	-1.693	-0.022	-0.899	-0.914	0.002
4	B	6	GLU	-1	-0.813	-0.874	2.062	-13.204	-14.906	15.154	-8.326	-5.126	-0.065
5	B	7	ALA	0	0.044	0.016	4.640	-0.281	-0.169	-0.001	-0.015	-0.096	0.000
6	B	8	LEU	0	-0.094	-0.042	6.357	0.143	0.143	0.000	0.000	0.000	0.000
7	B	9	HIS	0	0.133	0.069	8.155	-0.064	-0.064	0.000	0.000	0.000	0.000
8	B	10	GLU	-1	-0.928	-0.958	6.534	-2.239	-2.239	0.000	0.000	0.000	0.000
9	B	11	ARG	1	0.889	0.971	9.404	0.430	0.430	0.000	0.000	0.000	0.000
10	B	12	HIS	0	-0.059	-0.042	12.162	0.112	0.112	0.000	0.000	0.000	0.000
11	B	13	GLU	-1	-0.938	-0.958	12.744	-0.318	-0.318	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.928	-0.963	14.010	-0.449	-0.449	0.000	0.000	0.000	0.000
13	B	15	VAL	0	-0.035	-0.021	15.784	0.038	0.038	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.034	-0.015	17.713	0.003	0.003	0.000	0.000	0.000	0.000
15	B	17	ALA	0	0.006	0.015	18.675	0.021	0.021	0.000	0.000	0.000	0.000
16	B	18	LEU	0	0.007	0.008	19.932	0.020	0.020	0.000	0.000	0.000	0.000
17	B	19	LEU	0	-0.048	-0.027	21.833	0.020	0.020	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.065	-0.069	23.267	0.016	0.016	0.000	0.000	0.000	0.000
19	B	21	ASP	-1	-0.870	-0.918	23.980	-0.165	-0.165	0.000	0.000	0.000	0.000
20	B	22	ALA	0	0.024	0.009	26.929	0.011	0.011	0.000	0.000	0.000	0.000
21	B	23	GLN	0	-0.054	-0.018	28.255	0.016	0.016	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.046	-0.038	29.357	0.003	0.003	0.000	0.000	0.000	0.000
23	B	25	ILE	0	-0.008	0.012	32.163	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	26	ALA	0	-0.083	-0.049	34.249	0.005	0.005	0.000	0.000	0.000	0.000
25	B	27	ASP	-1	-0.881	-0.934	33.589	-0.052	-0.052	0.000	0.000	0.000	0.000
26	B	32	GLN	0	-0.030	-0.020	36.715	0.004	0.004	0.000	0.000	0.000	0.000
27	B	33	GLU	-1	-0.882	-0.951	36.329	-0.026	-0.026	0.000	0.000	0.000	0.000
28	B	34	ARG	1	0.853	0.938	34.240	0.017	0.017	0.000	0.000	0.000	0.000
29	B	35	PHE	0	0.111	0.065	31.709	0.001	0.001	0.000	0.000	0.000	0.000
30	B	36	ARG	1	0.956	0.967	32.069	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	37	ALA	0	-0.038	-0.021	30.204	0.003	0.003	0.000	0.000	0.000	0.000
32	B	38	LEU	0	0.092	0.043	26.451	0.006	0.006	0.000	0.000	0.000	0.000
33	B	39	SER	0	0.015	0.008	27.111	0.000	0.000	0.000	0.000	0.000	0.000
34	B	40	ARG	1	0.881	0.928	27.491	-0.032	-0.032	0.000	0.000	0.000	0.000
35	B	41	GLU	-1	-0.881	-0.945	21.907	-0.042	-0.042	0.000	0.000	0.000	0.000
36	B	42	TYR	0	0.068	0.051	22.984	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	43	ALA	0	-0.054	-0.039	23.112	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	44	GLN	0	-0.080	-0.027	21.806	0.013	0.013	0.000	0.000	0.000	0.000
39	B	45	LEU	0	-0.046	-0.042	18.390	0.014	0.014	0.000	0.000	0.000	0.000
40	B	46	SER	0	0.070	0.037	18.423	-0.028	-0.028	0.000	0.000	0.000	0.000
41	B	47	ASP	-1	-0.959	-0.970	19.406	0.017	0.017	0.000	0.000	0.000	0.000
42	B	48	VAL	0	-0.052	-0.046	14.667	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	49	SER	0	-0.022	-0.006	14.166	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	50	ARG	1	0.960	0.973	15.275	-0.018	-0.018	0.000	0.000	0.000	0.000
45	B	51	CYS	0	-0.032	0.003	13.588	0.016	0.016	0.000	0.000	0.000	0.000
46	B	52	PHE	0	0.116	0.037	8.160	0.042	0.042	0.000	0.000	0.000	0.000
47	B	53	THR	0	-0.066	-0.028	11.654	-0.107	-0.107	0.000	0.000	0.000	0.000
48	B	54	ASP	-1	-0.921	-0.957	13.228	-0.150	-0.150	0.000	0.000	0.000	0.000
49	B	55	TRP	0	-0.095	-0.060	7.635	-0.109	-0.109	0.000	0.000	0.000	0.000
50	B	56	GLN	0	0.011	-0.004	9.839	-0.287	-0.287	0.000	0.000	0.000	0.000
51	B	57	GLN	0	-0.024	0.008	11.723	0.014	0.014	0.000	0.000	0.000	0.000
52	B	58	VAL	0	-0.095	-0.020	12.547	0.035	0.035	0.000	0.000	0.000	0.000
53	B	94	GLN	0	-0.033	-0.036	15.895	0.017	0.017	0.000	0.000	0.000	0.000
54	B	95	GLN	0	0.028	0.020	10.959	-0.038	-0.038	0.000	0.000	0.000	0.000
55	B	96	LEU	0	-0.032	-0.022	11.982	0.070	0.070	0.000	0.000	0.000	0.000
56	B	97	GLN	0	0.054	0.026	8.789	-0.050	-0.050	0.000	0.000	0.000	0.000
57	B	98	VAL	0	-0.008	-0.001	9.847	-0.019	-0.019	0.000	0.000	0.000	0.000
58	B	99	LEU	0	0.083	0.040	12.311	0.105	0.105	0.000	0.000	0.000	0.000
59	B	100	LEU	0	-0.030	-0.010	14.803	-0.022	-0.022	0.000	0.000	0.000	0.000
60	B	101	LEU	0	-0.034	-0.021	10.606	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	102	PRO	0	-0.046	-0.021	15.220	-0.044	-0.044	0.000	0.000	0.000	0.000
62	B	103	LYS	1	0.924	0.963	17.729	-0.172	-0.172	0.000	0.000	0.000	0.000
63	B	104	ASP	-1	-0.816	-0.909	20.939	0.201	0.201	0.000	0.000	0.000	0.000
64	B	105	PRO	0	-0.068	-0.026	24.484	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	106	ASP	-1	-0.919	-0.977	27.975	0.095	0.095	0.000	0.000	0.000	0.000
66	B	107	ASP	-1	-0.782	-0.884	27.933	0.152	0.152	0.000	0.000	0.000	0.000
67	B	108	GLU	-1	-0.902	-0.970	29.722	0.097	0.097	0.000	0.000	0.000	0.000
68	B	109	ARG	1	0.871	0.952	32.548	-0.079	-0.079	0.000	0.000	0.000	0.000
69	B	110	ASN	0	0.031	0.033	35.427	0.005	0.005	0.000	0.000	0.000	0.000
70	B	111	ALA	0	0.048	-0.003	37.388	0.004	0.004	0.000	0.000	0.000	0.000
71	B	112	PHE	0	0.006	0.016	39.443	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	113	LEU	0	0.022	0.018	40.563	0.005	0.005	0.000	0.000	0.000	0.000
73	B	114	GLU	-1	-0.831	-0.941	42.535	0.074	0.074	0.000	0.000	0.000	0.000
74	B	115	VAL	0	-0.037	-0.016	44.045	0.005	0.005	0.000	0.000	0.000	0.000
75	B	116	ARG	1	0.826	0.898	43.558	-0.079	-0.079	0.000	0.000	0.000	0.000
76	B	117	ALA	0	0.001	0.012	47.641	0.003	0.003	0.000	0.000	0.000	0.000
77	B	118	GLY	0	-0.008	-0.015	49.022	0.000	0.000	0.000	0.000	0.000	0.000
78	B	119	THR	0	-0.035	-0.007	48.604	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	120	GLY	0	0.022	-0.001	50.629	0.001	0.001	0.000	0.000	0.000	0.000
80	B	121	GLY	0	0.001	0.013	53.413	0.000	0.000	0.000	0.000	0.000	0.000
81	B	122	ASP	-1	-0.801	-0.919	55.474	0.051	0.051	0.000	0.000	0.000	0.000
82	B	123	GLU	-1	-0.902	-0.973	53.774	0.063	0.063	0.000	0.000	0.000	0.000
83	B	124	ALA	0	0.002	0.000	50.727	0.001	0.001	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.051	0.022	51.483	0.002	0.002	0.000	0.000	0.000	0.000
85	B	126	LEU	0	0.033	0.016	53.079	0.000	0.000	0.000	0.000	0.000	0.000
86	B	127	PHE	0	-0.040	-0.031	45.303	0.001	0.001	0.000	0.000	0.000	0.000
87	B	128	ALA	0	0.023	-0.004	48.709	0.003	0.003	0.000	0.000	0.000	0.000
88	B	129	GLY	0	0.004	0.012	49.198	0.001	0.001	0.000	0.000	0.000	0.000
89	B	130	ASP	-1	-0.843	-0.928	49.248	0.065	0.065	0.000	0.000	0.000	0.000
90	B	131	LEU	0	-0.012	-0.018	43.021	0.002	0.002	0.000	0.000	0.000	0.000
91	B	132	PHE	0	0.062	0.027	45.480	0.002	0.002	0.000	0.000	0.000	0.000
92	B	133	ARG	1	0.838	0.922	47.116	-0.060	-0.060	0.000	0.000	0.000	0.000
93	B	134	MET	0	-0.002	0.002	42.087	0.001	0.001	0.000	0.000	0.000	0.000
94	B	135	TYR	0	0.055	0.021	40.518	0.003	0.003	0.000	0.000	0.000	0.000
95	B	136	SER	0	0.038	0.023	43.449	0.000	0.000	0.000	0.000	0.000	0.000
96	B	137	ARG	1	0.790	0.891	46.102	-0.064	-0.064	0.000	0.000	0.000	0.000
97	B	138	TYR	0	-0.061	-0.024	36.143	0.000	0.000	0.000	0.000	0.000	0.000
98	B	139	ALA	0	-0.029	-0.024	41.683	0.000	0.000	0.000	0.000	0.000	0.000
99	B	140	GLU	-1	-0.923	-0.950	42.730	0.050	0.050	0.000	0.000	0.000	0.000
100	B	141	ALA	0	0.011	0.011	42.410	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	142	ARG	1	0.867	0.952	34.331	-0.095	-0.095	0.000	0.000	0.000	0.000
102	B	143	ARG	1	0.846	0.922	41.108	-0.048	-0.048	0.000	0.000	0.000	0.000
103	B	144	TRP	0	0.050	0.019	36.246	0.000	0.000	0.000	0.000	0.000	0.000
104	B	145	ARG	1	0.849	0.897	43.055	-0.051	-0.051	0.000	0.000	0.000	0.000
105	B	146	VAL	0	0.006	0.016	45.255	0.002	0.002	0.000	0.000	0.000	0.000
106	B	147	GLU	-1	-0.953	-0.979	46.692	0.042	0.042	0.000	0.000	0.000	0.000
107	B	148	ILE	0	0.001	0.014	48.581	0.002	0.002	0.000	0.000	0.000	0.000
108	B	149	MET	0	-0.008	-0.001	47.180	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	150	SER	0	-0.004	-0.014	51.646	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	151	ALA	0	0.035	0.021	52.197	0.003	0.003	0.000	0.000	0.000	0.000
111	B	152	SER	0	-0.071	-0.019	54.357	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	153	GLU	-1	-0.884	-0.937	56.117	0.045	0.045	0.000	0.000	0.000	0.000
113	B	154	GLY	0	-0.064	-0.026	57.557	0.000	0.000	0.000	0.000	0.000	0.000
114	B	155	GLU	-1	-0.959	-0.985	58.159	0.042	0.042	0.000	0.000	0.000	0.000
115	B	156	HIS	0	-0.032	-0.027	60.259	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	157	GLY	0	-0.012	0.016	59.765	0.000	0.000	0.000	0.000	0.000	0.000
117	B	158	GLY	0	-0.002	0.002	55.791	0.002	0.002	0.000	0.000	0.000	0.000
118	B	159	TYR	0	0.002	-0.001	52.289	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	160	LYS	1	0.955	0.972	52.454	-0.048	-0.048	0.000	0.000	0.000	0.000
120	B	161	GLU	-1	-0.824	-0.922	48.845	0.069	0.069	0.000	0.000	0.000	0.000
121	B	162	ILE	0	-0.005	-0.012	48.357	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	163	ILE	0	-0.035	-0.001	45.817	0.003	0.003	0.000	0.000	0.000	0.000
123	B	164	ALA	0	0.002	0.000	45.821	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	165	LYS	1	0.943	0.972	44.257	-0.049	-0.049	0.000	0.000	0.000	0.000
125	B	166	ILE	0	0.005	0.001	40.971	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	167	SER	0	-0.068	-0.060	41.144	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	168	GLY	0	0.025	0.015	39.790	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	169	ASP	-1	-0.917	-0.940	34.855	0.062	0.062	0.000	0.000	0.000	0.000
129	B	170	GLY	0	0.042	0.027	32.580	0.003	0.003	0.000	0.000	0.000	0.000
130	B	171	VAL	0	-0.018	-0.002	33.341	0.003	0.003	0.000	0.000	0.000	0.000
131	B	172	TYR	0	0.080	0.051	31.707	0.011	0.011	0.000	0.000	0.000	0.000
132	B	173	GLY	0	-0.044	-0.033	30.221	0.007	0.007	0.000	0.000	0.000	0.000
133	B	174	ARG	1	0.801	0.909	30.042	-0.115	-0.115	0.000	0.000	0.000	0.000
134	B	175	LEU	0	0.003	-0.011	32.562	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	176	LYS	1	0.902	0.992	27.126	-0.181	-0.181	0.000	0.000	0.000	0.000
136	B	177	PHE	0	0.046	0.010	26.973	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	178	GLU	-1	-0.773	-0.880	32.699	0.127	0.127	0.000	0.000	0.000	0.000
138	B	179	SER	0	-0.033	-0.021	35.272	-0.010	-0.010	0.000	0.000	0.000	0.000
139	B	180	GLY	0	0.017	0.019	36.342	0.007	0.007	0.000	0.000	0.000	0.000
140	B	181	GLY	0	-0.051	-0.030	38.278	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	182	HIS	0	0.049	0.038	38.739	0.005	0.005	0.000	0.000	0.000	0.000
142	B	183	ARG	1	0.919	0.971	42.359	-0.106	-0.106	0.000	0.000	0.000	0.000
143	B	184	VAL	0	0.057	0.039	44.715	0.003	0.003	0.000	0.000	0.000	0.000
144	B	185	GLN	0	-0.078	-0.047	46.580	0.001	0.001	0.000	0.000	0.000	0.000
145	B	186	ARG	1	0.897	0.951	49.479	-0.064	-0.064	0.000	0.000	0.000	0.000
146	B	187	VAL	0	0.043	0.031	52.325	0.000	0.000	0.000	0.000	0.000	0.000
147	B	188	PRO	0	0.011	0.005	55.776	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	189	ALA	0	0.068	0.041	57.965	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	190	THR	0	-0.055	-0.024	60.743	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	191	GLU	-1	-0.825	-0.917	59.764	0.049	0.049	0.000	0.000	0.000	0.000
151	B	192	SER	0	0.025	0.005	62.349	0.000	0.000	0.000	0.000	0.000	0.000
152	B	193	GLN	0	-0.137	-0.052	62.988	0.001	0.001	0.000	0.000	0.000	0.000
153	B	194	GLY	0	0.029	0.010	60.095	0.001	0.001	0.000	0.000	0.000	0.000
154	B	195	ARG	1	0.906	0.960	56.975	-0.054	-0.054	0.000	0.000	0.000	0.000
155	B	196	ILE	0	-0.029	-0.028	51.828	0.000	0.000	0.000	0.000	0.000	0.000
156	B	197	HIS	0	0.024	-0.003	53.617	0.001	0.001	0.000	0.000	0.000	0.000
157	B	198	THR	0	-0.064	-0.027	48.113	0.004	0.004	0.000	0.000	0.000	0.000
158	B	199	SER	0	0.075	0.035	50.079	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	200	ALA	0	-0.107	-0.066	45.538	0.004	0.004	0.000	0.000	0.000	0.000
160	B	201	CYS	0	-0.001	0.037	45.739	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	202	THR	0	-0.007	-0.009	42.408	0.007	0.007	0.000	0.000	0.000	0.000
162	B	203	VAL	0	-0.024	0.001	39.744	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	204	ALA	0	-0.041	0.001	39.708	0.006	0.006	0.000	0.000	0.000	0.000
164	B	205	VAL	0	0.007	0.004	36.343	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	206	MET	0	0.013	0.022	36.701	0.004	0.004	0.000	0.000	0.000	0.000
166	B	207	PRO	0	0.005	-0.004	35.043	0.000	0.000	0.000	0.000	0.000	0.000
167	B	208	GLU	-1	-0.958	-0.983	37.210	0.054	0.054	0.000	0.000	0.000	0.000
168	B	209	LEU	0	0.007	0.006	38.205	0.001	0.001	0.000	0.000	0.000	0.000
169	B	210	PRO	0	0.016	-0.010	37.989	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	211	ASP	-1	-0.884	-0.958	41.149	0.037	0.037	0.000	0.000	0.000	0.000
171	B	212	ALA	0	-0.012	-0.017	43.340	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	213	GLU	-1	-1.073	-1.037	37.918	0.049	0.049	0.000	0.000	0.000	0.000
173	B	214	LEU	0	-0.023	0.013	41.822	0.001	0.001	0.000	0.000	0.000	0.000
174	B	215	PRO	0	0.017	0.016	42.115	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	216	ASP	-1	-0.922	-0.957	44.268	0.030	0.030	0.000	0.000	0.000	0.000
176	B	217	VAL	0	-0.025	0.003	44.644	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	218	ASN	0	-0.051	-0.069	47.917	0.002	0.002	0.000	0.000	0.000	0.000
178	B	219	PRO	0	-0.016	0.005	50.892	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	220	ALA	0	0.011	0.009	54.136	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	221	ASP	-1	-0.887	-0.949	50.562	0.037	0.037	0.000	0.000	0.000	0.000
181	B	222	LEU	0	-0.016	-0.029	50.956	0.003	0.003	0.000	0.000	0.000	0.000
182	B	223	ARG	1	0.886	0.963	54.018	-0.041	-0.041	0.000	0.000	0.000	0.000
183	B	224	ILE	0	-0.008	-0.005	55.928	0.001	0.001	0.000	0.000	0.000	0.000
184	B	225	ASP	-1	-0.899	-0.949	57.855	0.035	0.035	0.000	0.000	0.000	0.000
185	B	226	THR	0	-0.016	-0.024	59.805	0.000	0.000	0.000	0.000	0.000	0.000
186	B	227	PHE	0	0.033	-0.004	57.091	0.000	0.000	0.000	0.000	0.000	0.000
187	B	228	ARG	1	0.907	0.959	61.897	-0.028	-0.028	0.000	0.000	0.000	0.000
188	B	229	SER	0	0.028	0.028	65.696	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	230	SER	0	-0.021	-0.012	66.581	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	231	GLY	0	0.024	0.002	69.526	0.000	0.000	0.000	0.000	0.000	0.000
191	B	232	ALA	0	-0.011	0.006	71.742	0.000	0.000	0.000	0.000	0.000	0.000
192	B	233	GLY	0	-0.017	-0.010	71.312	0.000	0.000	0.000	0.000	0.000	0.000
193	B	234	GLY	0	0.007	-0.009	71.410	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	235	GLN	0	0.010	-0.010	73.060	0.000	0.000	0.000	0.000	0.000	0.000
195	B	236	HIS	0	-0.002	0.011	75.965	0.000	0.000	0.000	0.000	0.000	0.000
196	B	237	VAL	0	-0.011	0.004	71.643	0.000	0.000	0.000	0.000	0.000	0.000
197	B	238	ASN	0	-0.008	-0.007	70.583	0.000	0.000	0.000	0.000	0.000	0.000
198	B	239	THR	0	-0.003	-0.001	66.936	0.000	0.000	0.000	0.000	0.000	0.000
199	B	240	THR	0	0.010	-0.009	65.627	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	241	ASP	-1	-0.918	-0.946	61.740	0.035	0.035	0.000	0.000	0.000	0.000
201	B	242	SER	0	-0.068	-0.012	61.502	0.000	0.000	0.000	0.000	0.000	0.000
202	B	243	ALA	0	0.055	0.012	59.212	0.001	0.001	0.000	0.000	0.000	0.000
203	B	244	ILE	0	-0.091	-0.030	55.806	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	245	ARG	1	0.914	0.947	55.096	-0.040	-0.040	0.000	0.000	0.000	0.000
205	B	246	ILE	0	-0.011	-0.003	52.012	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	247	THR	0	0.013	0.013	52.077	0.002	0.002	0.000	0.000	0.000	0.000
207	B	248	HIS	0	0.059	0.018	45.994	0.000	0.000	0.000	0.000	0.000	0.000
208	B	249	LEU	0	-0.064	-0.012	50.576	0.001	0.001	0.000	0.000	0.000	0.000
209	B	250	PRO	0	-0.022	-0.004	47.731	0.001	0.001	0.000	0.000	0.000	0.000
210	B	251	THR	0	-0.023	-0.013	44.054	0.001	0.001	0.000	0.000	0.000	0.000
211	B	252	GLY	0	0.061	0.025	46.646	0.003	0.003	0.000	0.000	0.000	0.000
212	B	253	ILE	0	-0.038	-0.003	43.806	0.000	0.000	0.000	0.000	0.000	0.000
213	B	254	VAL	0	0.009	0.011	47.771	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	255	VAL	0	0.004	0.011	47.587	0.003	0.003	0.000	0.000	0.000	0.000
215	B	256	GLU	-1	-0.892	-0.948	50.428	0.046	0.046	0.000	0.000	0.000	0.000
216	B	257	CYS	0	-0.043	-0.018	51.826	0.002	0.002	0.000	0.000	0.000	0.000
217	B	258	GLN	0	-0.007	-0.004	54.476	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	259	ASP	-1	-0.763	-0.867	56.365	0.038	0.038	0.000	0.000	0.000	0.000
219	B	260	GLU	-1	-0.850	-0.937	58.463	0.034	0.034	0.000	0.000	0.000	0.000
220	B	261	ARG	1	0.800	0.902	54.314	-0.039	-0.039	0.000	0.000	0.000	0.000
221	B	262	SER	0	0.000	-0.009	60.174	0.000	0.000	0.000	0.000	0.000	0.000
222	B	263	GLN	0	0.090	0.037	59.525	0.002	0.002	0.000	0.000	0.000	0.000
223	B	264	HIS	0	-0.046	-0.032	57.626	0.002	0.002	0.000	0.000	0.000	0.000
224	B	265	LYS	1	1.000	1.002	54.991	-0.032	-0.032	0.000	0.000	0.000	0.000
225	B	266	ASN	0	0.060	0.033	54.805	0.003	0.003	0.000	0.000	0.000	0.000
226	B	267	LYS	1	1.015	1.004	54.190	-0.028	-0.028	0.000	0.000	0.000	0.000
227	B	268	ALA	0	0.032	0.015	52.982	0.002	0.002	0.000	0.000	0.000	0.000
228	B	269	LYS	1	0.864	0.950	50.834	-0.039	-0.039	0.000	0.000	0.000	0.000
229	B	270	ALA	0	0.039	-0.025	49.757	0.003	0.003	0.000	0.000	0.000	0.000
230	B	271	LEU	0	-0.068	-0.028	49.602	0.002	0.002	0.000	0.000	0.000	0.000
231	B	272	SER	0	0.036	0.024	45.281	0.001	0.001	0.000	0.000	0.000	0.000
232	B	273	VAL	0	-0.007	0.018	45.030	0.003	0.003	0.000	0.000	0.000	0.000
233	B	274	LEU	0	-0.036	-0.016	45.241	0.003	0.003	0.000	0.000	0.000	0.000
234	B	275	GLY	0	0.057	0.025	44.106	0.003	0.003	0.000	0.000	0.000	0.000
235	B	276	ALA	0	0.023	0.013	40.837	0.003	0.003	0.000	0.000	0.000	0.000
236	B	277	ARG	1	0.907	0.931	40.436	-0.061	-0.061	0.000	0.000	0.000	0.000
237	B	278	ILE	0	-0.029	-0.010	41.023	0.003	0.003	0.000	0.000	0.000	0.000
238	B	279	HIS	0	0.026	0.012	34.120	0.000	0.000	0.000	0.000	0.000	0.000
239	B	280	ALA	0	-0.023	-0.026	36.592	0.007	0.007	0.000	0.000	0.000	0.000
240	B	281	ALA	0	-0.033	0.006	37.849	0.005	0.005	0.000	0.000	0.000	0.000
241	B	282	GLU	-1	-0.908	-0.981	35.062	0.085	0.085	0.000	0.000	0.000	0.000
242	B	283	MET	0	-0.110	-0.025	32.241	0.006	0.006	0.000	0.000	0.000	0.000
243	B	284	ALA	0	0.022	0.010	31.896	0.012	0.012	0.000	0.000	0.000	0.000
244	B	285	LYS	1	0.911	0.963	32.909	-0.093	-0.093	0.000	0.000	0.000	0.000
245	B	286	ARG	1	0.901	0.943	28.038	-0.121	-0.121	0.000	0.000	0.000	0.000
246	B	287	GLN	0	0.069	0.048	29.183	0.013	0.013	0.000	0.000	0.000	0.000
247	B	288	GLN	0	-0.041	-0.012	20.020	-0.021	-0.021	0.000	0.000	0.000	0.000
248	B	289	ALA	0	-0.029	-0.023	24.738	-0.006	-0.006	0.000	0.000	0.000	0.000
249	B	290	GLU	-1	-0.887	-0.939	20.081	0.309	0.309	0.000	0.000	0.000	0.000
250	B	291	ALA	0	-0.035	-0.018	20.483	0.014	0.014	0.000	0.000	0.000	0.000
251	B	292	SER	0	-0.015	-0.012	17.931	0.020	0.020	0.000	0.000	0.000	0.000
252	B	293	THR	0	-0.043	-0.027	19.577	-0.058	-0.058	0.000	0.000	0.000	0.000
253	B	294	ARG	1	0.812	0.879	22.433	-0.334	-0.334	0.000	0.000	0.000	0.000
254	B	295	ARG	1	0.898	0.966	24.660	-0.182	-0.182	0.000	0.000	0.000	0.000
255	B	296	ASN	0	0.017	0.004	25.862	-0.014	-0.014	0.000	0.000	0.000	0.000
256	B	304	SER	0	0.004	0.000	40.593	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	305	ASP	-1	-0.841	-0.929	35.761	0.135	0.135	0.000	0.000	0.000	0.000
258	B	306	ARG	1	0.770	0.877	37.272	-0.100	-0.100	0.000	0.000	0.000	0.000
259	B	307	ASN	0	0.037	0.025	35.141	0.008	0.008	0.000	0.000	0.000	0.000
260	B	308	ARG	1	0.911	0.946	34.069	-0.130	-0.130	0.000	0.000	0.000	0.000
261	B	309	THR	0	-0.126	-0.074	38.715	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	310	TYR	0	0.000	-0.020	40.826	0.004	0.004	0.000	0.000	0.000	0.000
263	B	311	ASN	0	0.001	-0.004	44.312	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	312	PHE	0	0.085	0.026	46.621	0.001	0.001	0.000	0.000	0.000	0.000
265	B	313	PRO	0	-0.046	-0.015	49.306	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	314	GLN	0	-0.004	0.000	45.623	0.003	0.003	0.000	0.000	0.000	0.000
267	B	315	GLY	0	0.056	0.039	46.869	0.001	0.001	0.000	0.000	0.000	0.000
268	B	316	ARG	1	0.857	0.943	40.912	-0.103	-0.103	0.000	0.000	0.000	0.000
269	B	317	VAL	0	0.054	0.022	38.914	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	318	THR	0	-0.089	-0.068	36.317	0.002	0.002	0.000	0.000	0.000	0.000
271	B	319	ASP	-1	-0.800	-0.903	32.722	0.158	0.158	0.000	0.000	0.000	0.000
272	B	320	HIS	0	-0.018	-0.022	33.406	0.012	0.012	0.000	0.000	0.000	0.000
273	B	321	ARG	1	0.813	0.897	30.532	-0.152	-0.152	0.000	0.000	0.000	0.000
274	B	322	ILE	0	0.004	0.009	27.997	0.015	0.015	0.000	0.000	0.000	0.000
275	B	323	ASN	0	-0.058	-0.012	28.854	-0.007	-0.007	0.000	0.000	0.000	0.000
276	B	324	LEU	0	0.055	0.052	31.436	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	325	THR	0	-0.053	-0.045	33.223	-0.010	-0.010	0.000	0.000	0.000	0.000
278	B	326	LEU	0	0.037	0.030	34.807	0.000	0.000	0.000	0.000	0.000	0.000
279	B	327	TYR	0	-0.006	-0.007	38.501	-0.004	-0.004	0.000	0.000	0.000	0.000
280	B	328	ARG	1	0.923	0.945	40.599	-0.086	-0.086	0.000	0.000	0.000	0.000
281	B	329	LEU	0	0.013	0.001	42.499	0.001	0.001	0.000	0.000	0.000	0.000
282	B	330	ASP	-1	-0.883	-0.941	44.484	0.069	0.069	0.000	0.000	0.000	0.000
283	B	331	GLU	-1	-0.894	-0.980	42.505	0.080	0.080	0.000	0.000	0.000	0.000
284	B	332	VAL	0	-0.019	0.015	39.832	0.000	0.000	0.000	0.000	0.000	0.000
285	B	333	MET	0	-0.015	0.001	42.528	0.001	0.001	0.000	0.000	0.000	0.000
286	B	334	GLU	-1	-0.855	-0.925	45.831	0.059	0.059	0.000	0.000	0.000	0.000
287	B	335	GLY	0	0.019	0.019	43.655	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	336	LYS	1	0.850	0.940	40.275	-0.075	-0.075	0.000	0.000	0.000	0.000
289	B	337	LEU	0	0.051	0.006	37.645	0.004	0.004	0.000	0.000	0.000	0.000
290	B	338	ASP	-1	-0.732	-0.878	34.201	0.118	0.118	0.000	0.000	0.000	0.000
291	B	339	MET	0	-0.084	-0.019	33.442	0.008	0.008	0.000	0.000	0.000	0.000
292	B	340	LEU	0	-0.042	-0.047	33.702	0.005	0.005	0.000	0.000	0.000	0.000
293	B	341	ILE	0	0.001	0.004	31.483	0.011	0.011	0.000	0.000	0.000	0.000
294	B	342	GLU	-1	-0.870	-0.935	28.381	0.168	0.168	0.000	0.000	0.000	0.000
295	B	343	PRO	0	0.022	0.017	27.861	0.016	0.016	0.000	0.000	0.000	0.000
296	B	344	ILE	0	-0.079	-0.033	26.879	0.021	0.021	0.000	0.000	0.000	0.000
297	B	345	ILE	0	0.024	0.008	25.495	0.012	0.012	0.000	0.000	0.000	0.000
298	B	346	GLN	0	0.024	-0.005	23.151	0.002	0.002	0.000	0.000	0.000	0.000
299	B	347	GLU	-1	-0.957	-0.976	21.998	0.362	0.362	0.000	0.000	0.000	0.000
300	B	348	HIS	0	-0.022	-0.006	22.153	0.027	0.027	0.000	0.000	0.000	0.000
301	B	349	GLN	0	0.051	0.037	18.990	0.002	0.002	0.000	0.000	0.000	0.000
302	B	350	ALA	0	0.008	-0.015	17.515	0.051	0.051	0.000	0.000	0.000	0.000
303	B	351	ASP	-1	-0.840	-0.883	17.095	0.453	0.453	0.000	0.000	0.000	0.000
304	B	352	GLN	0	0.007	0.001	17.827	0.043	0.043	0.000	0.000	0.000	0.000
305	B	353	LEU	0	-0.116	0.005	13.856	0.060	0.060	0.000	0.000	0.000	0.000
306	B	354	ALA	0	-0.048	-0.053	12.895	0.093	0.093	0.000	0.000	0.000	0.000

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