FMO DATABASE

FMODB ID: M9N8Z

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4064983.614246
FMO2-HF: Nuclear repulsion	3944019.476168
FMO2-HF: Total energy	-120964.138078
FMO2-MP2: Total energy	-121316.486016

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.
-17.552	-19.086	16.091	-8.098	-6.46	-0.083

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 : -0.037 / q_NPA : -0.031

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	0.016	-0.002	3.277	-1.903	0.522	-0.017	-1.335	-1.074	0.001
4	B	6	GLU	-1	-0.693	-0.839	1.905	-15.383	-19.342	16.108	-6.763	-5.386	-0.084
5	B	7	ALA	0	0.051	0.040	4.883	0.756	0.756	0.000	0.000	0.000	0.000
6	B	8	LEU	0	-0.101	-0.039	6.569	0.515	0.515	0.000	0.000	0.000	0.000
7	B	9	HIS	0	0.047	0.033	7.523	0.193	0.193	0.000	0.000	0.000	0.000
8	B	10	GLU	-1	-0.895	-0.946	7.165	-1.751	-1.751	0.000	0.000	0.000	0.000
9	B	11	ARG	1	0.909	0.942	9.021	0.957	0.957	0.000	0.000	0.000	0.000
10	B	12	HIS	0	-0.089	-0.053	12.499	0.182	0.182	0.000	0.000	0.000	0.000
11	B	13	GLU	-1	-0.848	-0.927	13.622	-0.513	-0.513	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.960	-0.971	14.614	-0.457	-0.457	0.000	0.000	0.000	0.000
13	B	15	VAL	0	-0.015	-0.021	16.384	0.060	0.060	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.004	0.008	18.111	0.021	0.021	0.000	0.000	0.000	0.000
15	B	17	ALA	0	0.011	0.015	19.293	0.034	0.034	0.000	0.000	0.000	0.000
16	B	18	LEU	0	0.013	0.018	20.705	0.032	0.032	0.000	0.000	0.000	0.000
17	B	19	LEU	0	-0.055	-0.032	22.464	0.027	0.027	0.000	0.000	0.000	0.000
18	B	20	GLY	0	0.012	-0.011	23.744	0.021	0.021	0.000	0.000	0.000	0.000
19	B	21	ASP	-1	-0.903	-0.943	24.610	-0.206	-0.206	0.000	0.000	0.000	0.000
20	B	22	ALA	0	-0.016	0.001	27.027	0.018	0.018	0.000	0.000	0.000	0.000
21	B	23	GLN	0	-0.049	-0.008	28.515	0.015	0.015	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.068	-0.045	29.918	0.010	0.010	0.000	0.000	0.000	0.000
23	B	25	ILE	0	-0.014	0.002	32.113	0.008	0.008	0.000	0.000	0.000	0.000
24	B	26	ALA	0	-0.024	-0.017	34.351	0.003	0.003	0.000	0.000	0.000	0.000
25	B	27	ASP	-1	-0.820	-0.907	33.757	-0.100	-0.100	0.000	0.000	0.000	0.000
26	B	32	GLN	0	-0.101	-0.067	36.681	0.008	0.008	0.000	0.000	0.000	0.000
27	B	33	GLU	-1	-0.799	-0.878	37.178	-0.077	-0.077	0.000	0.000	0.000	0.000
28	B	34	ARG	1	0.805	0.873	34.548	0.068	0.068	0.000	0.000	0.000	0.000
29	B	35	PHE	0	0.073	0.055	33.319	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	36	ARG	1	0.914	0.952	32.369	0.062	0.062	0.000	0.000	0.000	0.000
31	B	37	ALA	0	-0.029	-0.018	30.593	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	38	LEU	0	0.082	0.049	27.068	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	39	SER	0	0.008	-0.007	27.503	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	40	ARG	1	0.853	0.915	26.474	0.090	0.090	0.000	0.000	0.000	0.000
35	B	41	GLU	-1	-0.947	-0.975	22.776	-0.182	-0.182	0.000	0.000	0.000	0.000
36	B	42	TYR	0	0.056	0.025	23.491	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	43	ALA	0	-0.027	-0.018	23.567	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	44	GLN	0	-0.039	-0.005	21.896	0.018	0.018	0.000	0.000	0.000	0.000
39	B	45	LEU	0	0.027	-0.001	18.447	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	46	SER	0	0.007	0.007	18.784	-0.032	-0.032	0.000	0.000	0.000	0.000
41	B	47	ASP	-1	-0.860	-0.888	19.910	-0.180	-0.180	0.000	0.000	0.000	0.000
42	B	48	VAL	0	0.026	0.002	14.868	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	49	SER	0	0.004	-0.003	14.657	-0.078	-0.078	0.000	0.000	0.000	0.000
44	B	50	ARG	1	0.828	0.880	15.540	0.163	0.163	0.000	0.000	0.000	0.000
45	B	51	CYS	0	-0.048	-0.030	14.189	0.010	0.010	0.000	0.000	0.000	0.000
46	B	52	PHE	0	0.021	0.003	7.804	-0.077	-0.077	0.000	0.000	0.000	0.000
47	B	53	THR	0	0.061	0.052	12.243	-0.067	-0.067	0.000	0.000	0.000	0.000
48	B	54	ASP	-1	-0.890	-0.947	14.898	-0.304	-0.304	0.000	0.000	0.000	0.000
49	B	55	TRP	0	-0.090	-0.052	7.601	0.013	0.013	0.000	0.000	0.000	0.000
50	B	56	GLN	0	-0.073	-0.042	10.916	-0.121	-0.121	0.000	0.000	0.000	0.000
51	B	57	GLN	0	-0.065	-0.028	12.712	0.072	0.072	0.000	0.000	0.000	0.000
52	B	58	VAL	0	-0.095	-0.034	12.560	0.070	0.070	0.000	0.000	0.000	0.000
53	B	94	GLN	0	-0.042	-0.040	16.703	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	95	GLN	0	0.025	0.023	11.097	0.021	0.021	0.000	0.000	0.000	0.000
55	B	96	LEU	0	-0.023	-0.021	12.528	0.031	0.031	0.000	0.000	0.000	0.000
56	B	97	GLN	0	0.025	0.019	8.075	-0.163	-0.163	0.000	0.000	0.000	0.000
57	B	98	VAL	0	0.026	0.018	10.669	0.041	0.041	0.000	0.000	0.000	0.000
58	B	99	LEU	0	0.018	0.004	12.893	0.003	0.003	0.000	0.000	0.000	0.000
59	B	100	LEU	0	0.004	0.007	15.097	0.011	0.011	0.000	0.000	0.000	0.000
60	B	101	LEU	0	-0.015	-0.007	11.090	-0.033	-0.033	0.000	0.000	0.000	0.000
61	B	102	PRO	0	-0.043	-0.022	15.291	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	103	LYS	1	0.926	0.969	17.495	0.145	0.145	0.000	0.000	0.000	0.000
63	B	104	ASP	-1	-0.834	-0.935	21.132	0.024	0.024	0.000	0.000	0.000	0.000
64	B	105	PRO	0	-0.055	-0.009	24.670	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	106	ASP	-1	-0.815	-0.927	27.965	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	107	ASP	-1	-0.770	-0.873	27.634	0.017	0.017	0.000	0.000	0.000	0.000
67	B	108	GLU	-1	-0.881	-0.938	30.129	-0.016	-0.016	0.000	0.000	0.000	0.000
68	B	109	ARG	1	0.803	0.917	32.698	0.019	0.019	0.000	0.000	0.000	0.000
69	B	110	ASN	0	0.017	-0.012	35.711	0.003	0.003	0.000	0.000	0.000	0.000
70	B	111	ALA	0	0.042	0.010	37.378	0.001	0.001	0.000	0.000	0.000	0.000
71	B	112	PHE	0	-0.008	0.002	39.366	0.000	0.000	0.000	0.000	0.000	0.000
72	B	113	LEU	0	0.003	0.013	39.981	0.002	0.002	0.000	0.000	0.000	0.000
73	B	114	GLU	-1	-0.770	-0.870	42.411	0.019	0.019	0.000	0.000	0.000	0.000
74	B	115	VAL	0	-0.003	-0.008	43.751	0.003	0.003	0.000	0.000	0.000	0.000
75	B	116	ARG	1	0.764	0.852	44.034	-0.027	-0.027	0.000	0.000	0.000	0.000
76	B	117	ALA	0	0.038	0.024	47.767	0.002	0.002	0.000	0.000	0.000	0.000
77	B	118	GLY	0	0.005	-0.008	48.725	0.000	0.000	0.000	0.000	0.000	0.000
78	B	119	THR	0	-0.053	-0.019	48.275	0.000	0.000	0.000	0.000	0.000	0.000
79	B	120	GLY	0	0.050	0.012	50.396	0.001	0.001	0.000	0.000	0.000	0.000
80	B	121	GLY	0	0.027	0.028	53.590	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	122	ASP	-1	-0.761	-0.890	55.335	0.022	0.022	0.000	0.000	0.000	0.000
82	B	123	GLU	-1	-0.830	-0.889	53.144	0.030	0.030	0.000	0.000	0.000	0.000
83	B	124	ALA	0	0.010	0.001	50.997	0.000	0.000	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.031	0.018	51.187	0.000	0.000	0.000	0.000	0.000	0.000
85	B	126	LEU	0	0.019	0.020	53.213	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	127	PHE	0	-0.019	-0.027	45.443	0.000	0.000	0.000	0.000	0.000	0.000
87	B	128	ALA	0	0.046	0.013	48.408	0.001	0.001	0.000	0.000	0.000	0.000
88	B	129	GLY	0	0.018	0.011	48.984	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	130	ASP	-1	-0.853	-0.923	49.195	0.024	0.024	0.000	0.000	0.000	0.000
90	B	131	LEU	0	-0.017	-0.011	43.348	0.000	0.000	0.000	0.000	0.000	0.000
91	B	132	PHE	0	0.050	0.023	45.491	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	133	ARG	1	0.835	0.908	47.244	-0.022	-0.022	0.000	0.000	0.000	0.000
93	B	134	MET	0	-0.016	0.000	42.725	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	135	TYR	0	-0.015	-0.036	40.473	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	136	SER	0	-0.015	-0.010	43.557	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	137	ARG	1	0.766	0.861	46.109	-0.018	-0.018	0.000	0.000	0.000	0.000
97	B	138	TYR	0	-0.043	-0.046	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	139	ALA	0	-0.006	-0.007	41.835	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	140	GLU	-1	-0.848	-0.912	42.864	0.001	0.001	0.000	0.000	0.000	0.000
100	B	141	ALA	0	-0.021	0.002	42.610	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	142	ARG	1	0.792	0.909	35.439	-0.012	-0.012	0.000	0.000	0.000	0.000
102	B	143	ARG	1	0.794	0.881	41.140	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	144	TRP	0	0.008	0.015	36.055	0.000	0.000	0.000	0.000	0.000	0.000
104	B	145	ARG	1	0.871	0.932	42.555	0.009	0.009	0.000	0.000	0.000	0.000
105	B	146	VAL	0	0.043	0.008	44.584	0.001	0.001	0.000	0.000	0.000	0.000
106	B	147	GLU	-1	-0.865	-0.901	46.859	0.000	0.000	0.000	0.000	0.000	0.000
107	B	148	ILE	0	0.003	0.005	48.808	0.001	0.001	0.000	0.000	0.000	0.000
108	B	149	MET	0	-0.084	-0.034	46.498	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	150	SER	0	0.027	-0.011	51.350	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	151	ALA	0	0.027	0.021	52.010	0.001	0.001	0.000	0.000	0.000	0.000
111	B	152	SER	0	-0.063	-0.030	54.290	0.000	0.000	0.000	0.000	0.000	0.000
112	B	153	GLU	-1	-0.783	-0.903	55.846	0.016	0.016	0.000	0.000	0.000	0.000
113	B	154	GLY	0	-0.060	0.000	57.619	0.001	0.001	0.000	0.000	0.000	0.000
114	B	155	GLU	-1	-0.958	-0.984	58.217	0.019	0.019	0.000	0.000	0.000	0.000
115	B	156	HIS	0	-0.111	-0.075	60.546	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	157	GLY	0	-0.002	0.022	59.904	0.000	0.000	0.000	0.000	0.000	0.000
117	B	158	GLY	0	-0.057	-0.033	55.686	0.001	0.001	0.000	0.000	0.000	0.000
118	B	159	TYR	0	-0.013	-0.014	51.946	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	160	LYS	1	0.905	0.952	52.327	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	161	GLU	-1	-0.857	-0.946	48.970	0.022	0.022	0.000	0.000	0.000	0.000
121	B	162	ILE	0	-0.044	-0.004	48.640	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	163	ILE	0	0.009	0.018	45.773	0.001	0.001	0.000	0.000	0.000	0.000
123	B	164	ALA	0	0.011	-0.004	46.221	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	165	LYS	1	0.844	0.923	43.968	0.005	0.005	0.000	0.000	0.000	0.000
125	B	166	ILE	0	0.038	0.021	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	167	SER	0	-0.033	-0.045	41.201	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	168	GLY	0	-0.029	-0.021	40.018	0.000	0.000	0.000	0.000	0.000	0.000
128	B	169	ASP	-1	-0.872	-0.918	35.329	-0.017	-0.017	0.000	0.000	0.000	0.000
129	B	170	GLY	0	0.045	0.014	32.610	0.003	0.003	0.000	0.000	0.000	0.000
130	B	171	VAL	0	-0.075	-0.033	33.464	0.005	0.005	0.000	0.000	0.000	0.000
131	B	172	TYR	0	0.003	0.001	30.978	0.006	0.006	0.000	0.000	0.000	0.000
132	B	173	GLY	0	0.032	0.003	30.206	0.006	0.006	0.000	0.000	0.000	0.000
133	B	174	ARG	1	0.753	0.867	30.142	-0.014	-0.014	0.000	0.000	0.000	0.000
134	B	175	LEU	0	0.008	-0.012	32.724	0.003	0.003	0.000	0.000	0.000	0.000
135	B	176	LYS	1	0.826	0.934	27.056	-0.026	-0.026	0.000	0.000	0.000	0.000
136	B	177	PHE	0	0.035	0.011	26.730	0.002	0.002	0.000	0.000	0.000	0.000
137	B	178	GLU	-1	-0.744	-0.833	32.553	0.049	0.049	0.000	0.000	0.000	0.000
138	B	179	SER	0	-0.044	-0.020	35.374	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	180	GLY	0	0.011	0.007	35.984	0.006	0.006	0.000	0.000	0.000	0.000
140	B	181	GLY	0	-0.021	0.001	38.184	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	182	HIS	0	-0.017	-0.020	38.786	0.005	0.005	0.000	0.000	0.000	0.000
142	B	183	ARG	1	0.876	0.930	41.873	-0.061	-0.061	0.000	0.000	0.000	0.000
143	B	184	VAL	0	0.030	0.012	44.441	0.001	0.001	0.000	0.000	0.000	0.000
144	B	185	GLN	0	-0.049	-0.022	46.458	0.002	0.002	0.000	0.000	0.000	0.000
145	B	186	ARG	1	0.837	0.891	49.250	-0.029	-0.029	0.000	0.000	0.000	0.000
146	B	187	VAL	0	0.042	0.033	52.372	0.000	0.000	0.000	0.000	0.000	0.000
147	B	188	PRO	0	-0.004	-0.007	56.150	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	189	ALA	0	0.042	0.020	57.847	0.000	0.000	0.000	0.000	0.000	0.000
149	B	190	THR	0	-0.025	-0.005	60.646	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	191	GLU	-1	-0.784	-0.892	59.918	0.027	0.027	0.000	0.000	0.000	0.000
151	B	192	SER	0	-0.036	-0.028	62.716	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	193	GLN	0	-0.041	-0.004	62.925	0.001	0.001	0.000	0.000	0.000	0.000
153	B	194	GLY	0	0.021	0.020	60.025	0.000	0.000	0.000	0.000	0.000	0.000
154	B	195	ARG	1	0.828	0.905	57.215	-0.031	-0.031	0.000	0.000	0.000	0.000
155	B	196	ILE	0	-0.018	-0.012	51.892	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	197	HIS	0	0.054	0.023	54.211	0.002	0.002	0.000	0.000	0.000	0.000
157	B	198	THR	0	-0.063	-0.045	48.092	0.002	0.002	0.000	0.000	0.000	0.000
158	B	199	SER	0	-0.006	-0.004	50.022	0.001	0.001	0.000	0.000	0.000	0.000
159	B	200	ALA	0	-0.051	-0.050	45.570	0.003	0.003	0.000	0.000	0.000	0.000
160	B	201	CYS	0	-0.009	0.032	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	202	THR	0	-0.025	-0.013	42.252	0.005	0.005	0.000	0.000	0.000	0.000
162	B	203	VAL	0	0.019	0.025	40.157	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	204	ALA	0	-0.022	-0.012	39.292	0.004	0.004	0.000	0.000	0.000	0.000
164	B	205	VAL	0	0.026	0.006	36.626	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	206	MET	0	-0.029	0.008	36.635	0.002	0.002	0.000	0.000	0.000	0.000
166	B	207	PRO	0	0.035	0.026	34.681	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	208	GLU	-1	-0.841	-0.908	36.906	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	209	LEU	0	0.010	0.013	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	210	PRO	0	-0.016	-0.022	38.152	0.001	0.001	0.000	0.000	0.000	0.000
170	B	211	ASP	-1	-0.875	-0.948	41.381	-0.012	-0.012	0.000	0.000	0.000	0.000
171	B	212	ALA	0	-0.056	-0.034	43.792	0.000	0.000	0.000	0.000	0.000	0.000
172	B	213	GLU	-1	-0.993	-1.001	38.375	-0.019	-0.019	0.000	0.000	0.000	0.000
173	B	214	LEU	0	-0.007	0.019	41.852	0.001	0.001	0.000	0.000	0.000	0.000
174	B	215	PRO	0	-0.008	0.004	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	216	ASP	-1	-0.924	-0.965	44.092	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	217	VAL	0	-0.013	-0.003	44.734	0.001	0.001	0.000	0.000	0.000	0.000
177	B	218	ASN	0	-0.040	-0.046	47.868	0.001	0.001	0.000	0.000	0.000	0.000
178	B	219	PRO	0	-0.066	-0.019	51.027	0.000	0.000	0.000	0.000	0.000	0.000
179	B	220	ALA	0	0.005	-0.011	53.991	0.000	0.000	0.000	0.000	0.000	0.000
180	B	221	ASP	-1	-0.860	-0.907	49.771	0.002	0.002	0.000	0.000	0.000	0.000
181	B	222	LEU	0	-0.005	-0.017	51.100	0.001	0.001	0.000	0.000	0.000	0.000
182	B	223	ARG	1	0.845	0.929	53.944	-0.010	-0.010	0.000	0.000	0.000	0.000
183	B	224	ILE	0	-0.008	-0.010	55.892	0.000	0.000	0.000	0.000	0.000	0.000
184	B	225	ASP	-1	-0.830	-0.897	57.917	0.008	0.008	0.000	0.000	0.000	0.000
185	B	226	THR	0	0.006	-0.007	59.524	0.000	0.000	0.000	0.000	0.000	0.000
186	B	227	PHE	0	0.034	0.005	56.692	0.001	0.001	0.000	0.000	0.000	0.000
187	B	228	ARG	1	0.883	0.939	61.704	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	229	SER	0	0.032	0.018	65.558	0.000	0.000	0.000	0.000	0.000	0.000
189	B	230	SER	0	-0.013	-0.002	66.433	0.000	0.000	0.000	0.000	0.000	0.000
190	B	231	GLY	0	0.031	0.003	69.801	0.000	0.000	0.000	0.000	0.000	0.000
191	B	232	ALA	0	-0.010	-0.001	72.076	0.000	0.000	0.000	0.000	0.000	0.000
192	B	233	GLY	0	-0.010	0.005	71.233	0.000	0.000	0.000	0.000	0.000	0.000
193	B	234	GLY	0	0.019	-0.007	71.739	0.000	0.000	0.000	0.000	0.000	0.000
194	B	235	GLN	0	0.005	-0.008	73.261	0.000	0.000	0.000	0.000	0.000	0.000
195	B	236	HIS	0	-0.009	0.006	75.999	0.000	0.000	0.000	0.000	0.000	0.000
196	B	237	VAL	0	-0.023	-0.005	71.853	0.000	0.000	0.000	0.000	0.000	0.000
197	B	238	ASN	0	-0.012	-0.004	70.177	0.000	0.000	0.000	0.000	0.000	0.000
198	B	239	THR	0	-0.030	-0.019	66.201	0.000	0.000	0.000	0.000	0.000	0.000
199	B	240	THR	0	-0.016	-0.028	65.800	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	241	ASP	-1	-0.842	-0.885	61.797	0.006	0.006	0.000	0.000	0.000	0.000
201	B	242	SER	0	-0.080	-0.028	61.253	0.000	0.000	0.000	0.000	0.000	0.000
202	B	243	ALA	0	0.055	0.011	59.125	0.000	0.000	0.000	0.000	0.000	0.000
203	B	244	ILE	0	-0.094	-0.039	55.842	0.000	0.000	0.000	0.000	0.000	0.000
204	B	245	ARG	1	0.856	0.915	54.851	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	246	ILE	0	0.007	0.006	52.335	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	247	THR	0	-0.029	-0.016	51.925	0.001	0.001	0.000	0.000	0.000	0.000
207	B	248	HIS	0	0.071	0.029	46.680	0.001	0.001	0.000	0.000	0.000	0.000
208	B	249	LEU	0	-0.038	-0.020	50.220	0.002	0.002	0.000	0.000	0.000	0.000
209	B	250	PRO	0	-0.037	-0.005	48.145	0.001	0.001	0.000	0.000	0.000	0.000
210	B	251	THR	0	-0.001	-0.025	44.507	0.002	0.002	0.000	0.000	0.000	0.000
211	B	252	GLY	0	-0.016	0.005	46.757	0.002	0.002	0.000	0.000	0.000	0.000
212	B	253	ILE	0	-0.009	0.008	43.465	0.001	0.001	0.000	0.000	0.000	0.000
213	B	254	VAL	0	0.021	0.009	47.575	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	255	VAL	0	-0.004	0.013	47.846	0.001	0.001	0.000	0.000	0.000	0.000
215	B	256	GLU	-1	-0.807	-0.908	50.498	0.013	0.013	0.000	0.000	0.000	0.000
216	B	257	CYS	0	-0.055	-0.020	51.790	0.000	0.000	0.000	0.000	0.000	0.000
217	B	258	GLN	0	-0.022	-0.018	54.269	0.000	0.000	0.000	0.000	0.000	0.000
218	B	259	ASP	-1	-0.765	-0.828	56.151	0.002	0.002	0.000	0.000	0.000	0.000
219	B	260	GLU	-1	-0.830	-0.926	58.471	0.003	0.003	0.000	0.000	0.000	0.000
220	B	261	ARG	1	0.725	0.851	53.851	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	262	SER	0	0.013	-0.003	60.427	0.001	0.001	0.000	0.000	0.000	0.000
222	B	263	GLN	0	0.069	0.029	59.416	0.000	0.000	0.000	0.000	0.000	0.000
223	B	264	HIS	0	-0.016	-0.006	57.939	0.001	0.001	0.000	0.000	0.000	0.000
224	B	265	LYS	1	1.005	1.007	54.513	0.003	0.003	0.000	0.000	0.000	0.000
225	B	266	ASN	0	0.017	-0.004	54.648	0.001	0.001	0.000	0.000	0.000	0.000
226	B	267	LYS	1	0.978	0.994	54.387	0.002	0.002	0.000	0.000	0.000	0.000
227	B	268	ALA	0	0.008	-0.001	52.759	0.000	0.000	0.000	0.000	0.000	0.000
228	B	269	LYS	1	0.838	0.905	50.438	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	270	ALA	0	0.028	0.005	49.447	0.001	0.001	0.000	0.000	0.000	0.000
230	B	271	LEU	0	0.011	-0.007	49.325	0.001	0.001	0.000	0.000	0.000	0.000
231	B	272	SER	0	0.002	0.021	45.263	0.000	0.000	0.000	0.000	0.000	0.000
232	B	273	VAL	0	0.030	0.002	44.806	0.001	0.001	0.000	0.000	0.000	0.000
233	B	274	LEU	0	-0.037	-0.009	44.845	0.002	0.002	0.000	0.000	0.000	0.000
234	B	275	GLY	0	0.070	0.029	43.713	0.001	0.001	0.000	0.000	0.000	0.000
235	B	276	ALA	0	0.011	0.012	40.605	0.001	0.001	0.000	0.000	0.000	0.000
236	B	277	ARG	1	0.854	0.883	40.182	-0.015	-0.015	0.000	0.000	0.000	0.000
237	B	278	ILE	0	-0.033	-0.007	40.950	0.003	0.003	0.000	0.000	0.000	0.000
238	B	279	HIS	0	-0.006	-0.016	33.560	0.003	0.003	0.000	0.000	0.000	0.000
239	B	280	ALA	0	-0.002	-0.009	36.393	0.002	0.002	0.000	0.000	0.000	0.000
240	B	281	ALA	0	-0.005	0.003	36.663	0.005	0.005	0.000	0.000	0.000	0.000
241	B	282	GLU	-1	-0.760	-0.860	34.582	0.017	0.017	0.000	0.000	0.000	0.000
242	B	283	MET	0	-0.027	-0.001	32.191	0.002	0.002	0.000	0.000	0.000	0.000
243	B	284	ALA	0	0.014	0.012	32.066	0.006	0.006	0.000	0.000	0.000	0.000
244	B	285	LYS	1	0.817	0.909	33.810	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	286	ARG	1	0.847	0.914	28.216	-0.015	-0.015	0.000	0.000	0.000	0.000
246	B	287	GLN	0	-0.020	-0.011	28.904	0.013	0.013	0.000	0.000	0.000	0.000
247	B	288	GLN	0	-0.040	-0.020	20.471	-0.014	-0.014	0.000	0.000	0.000	0.000
248	B	289	ALA	0	-0.010	-0.010	25.148	0.000	0.000	0.000	0.000	0.000	0.000
249	B	290	GLU	-1	-0.905	-0.951	20.188	0.200	0.200	0.000	0.000	0.000	0.000
250	B	291	ALA	0	-0.017	-0.009	19.754	-0.008	-0.008	0.000	0.000	0.000	0.000
251	B	292	SER	0	0.035	0.005	18.053	0.030	0.030	0.000	0.000	0.000	0.000
252	B	293	THR	0	-0.044	-0.007	20.213	-0.023	-0.023	0.000	0.000	0.000	0.000
253	B	294	ARG	1	0.731	0.820	22.444	-0.195	-0.195	0.000	0.000	0.000	0.000
254	B	295	ARG	1	0.832	0.927	24.817	-0.092	-0.092	0.000	0.000	0.000	0.000
255	B	296	ASN	0	-0.023	-0.011	25.337	-0.016	-0.016	0.000	0.000	0.000	0.000
256	B	304	SER	0	0.045	0.020	40.035	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	305	ASP	-1	-0.851	-0.937	36.638	0.068	0.068	0.000	0.000	0.000	0.000
258	B	306	ARG	1	0.809	0.901	38.579	-0.055	-0.055	0.000	0.000	0.000	0.000
259	B	307	ASN	0	0.029	0.022	34.695	0.007	0.007	0.000	0.000	0.000	0.000
260	B	308	ARG	1	0.854	0.895	34.334	-0.052	-0.052	0.000	0.000	0.000	0.000
261	B	309	THR	0	-0.111	-0.055	38.691	0.000	0.000	0.000	0.000	0.000	0.000
262	B	310	TYR	0	0.068	0.047	41.169	0.002	0.002	0.000	0.000	0.000	0.000
263	B	311	ASN	0	-0.039	-0.038	44.212	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	312	PHE	0	0.095	0.021	46.609	0.001	0.001	0.000	0.000	0.000	0.000
265	B	313	PRO	0	-0.025	-0.011	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	314	GLN	0	0.008	0.021	45.844	0.002	0.002	0.000	0.000	0.000	0.000
267	B	315	GLY	0	0.050	0.032	46.428	0.001	0.001	0.000	0.000	0.000	0.000
268	B	316	ARG	1	0.831	0.903	40.808	-0.060	-0.060	0.000	0.000	0.000	0.000
269	B	317	VAL	0	0.034	0.020	38.920	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	318	THR	0	-0.034	-0.004	36.511	0.001	0.001	0.000	0.000	0.000	0.000
271	B	319	ASP	-1	-0.733	-0.832	33.014	0.074	0.074	0.000	0.000	0.000	0.000
272	B	320	HIS	0	-0.037	-0.044	33.150	0.010	0.010	0.000	0.000	0.000	0.000
273	B	321	ARG	1	0.774	0.855	29.997	-0.066	-0.066	0.000	0.000	0.000	0.000
274	B	322	ILE	0	0.023	0.008	27.626	0.011	0.011	0.000	0.000	0.000	0.000
275	B	323	ASN	0	-0.058	-0.017	28.615	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	324	LEU	0	0.042	0.055	31.120	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	325	THR	0	-0.042	-0.061	32.918	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	326	LEU	0	0.046	0.024	35.283	0.000	0.000	0.000	0.000	0.000	0.000
279	B	327	TYR	0	-0.017	0.003	38.730	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	328	ARG	1	0.804	0.853	40.686	-0.039	-0.039	0.000	0.000	0.000	0.000
281	B	329	LEU	0	-0.004	0.017	42.556	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	330	ASP	-1	-0.811	-0.912	44.215	0.032	0.032	0.000	0.000	0.000	0.000
283	B	331	GLU	-1	-0.828	-0.889	42.174	0.026	0.026	0.000	0.000	0.000	0.000
284	B	332	VAL	0	0.005	0.002	39.504	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	333	MET	0	-0.016	0.008	42.423	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	334	GLU	-1	-0.790	-0.852	45.968	0.017	0.017	0.000	0.000	0.000	0.000
287	B	335	GLY	0	0.056	0.032	43.311	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	336	LYS	1	0.834	0.914	40.524	-0.024	-0.024	0.000	0.000	0.000	0.000
289	B	337	LEU	0	0.048	0.004	37.507	0.003	0.003	0.000	0.000	0.000	0.000
290	B	338	ASP	-1	-0.701	-0.825	34.390	0.027	0.027	0.000	0.000	0.000	0.000
291	B	339	MET	0	-0.069	-0.022	33.440	0.005	0.005	0.000	0.000	0.000	0.000
292	B	340	LEU	0	-0.042	-0.032	33.707	0.006	0.006	0.000	0.000	0.000	0.000
293	B	341	ILE	0	-0.013	-0.009	32.055	0.007	0.007	0.000	0.000	0.000	0.000
294	B	342	GLU	-1	-0.783	-0.861	28.425	0.033	0.033	0.000	0.000	0.000	0.000
295	B	343	PRO	0	-0.018	-0.002	27.773	0.006	0.006	0.000	0.000	0.000	0.000
296	B	344	ILE	0	-0.032	-0.015	26.953	0.012	0.012	0.000	0.000	0.000	0.000
297	B	345	ILE	0	0.034	0.024	25.382	0.008	0.008	0.000	0.000	0.000	0.000
298	B	346	GLN	0	-0.046	-0.027	23.340	0.004	0.004	0.000	0.000	0.000	0.000
299	B	347	GLU	-1	-0.824	-0.890	22.076	0.192	0.192	0.000	0.000	0.000	0.000
300	B	348	HIS	0	0.013	-0.004	22.218	0.013	0.013	0.000	0.000	0.000	0.000
301	B	349	GLN	0	0.001	0.001	18.775	-0.010	-0.010	0.000	0.000	0.000	0.000
302	B	350	ALA	0	-0.012	-0.015	17.887	0.016	0.016	0.000	0.000	0.000	0.000
303	B	351	ASP	-1	-0.819	-0.897	17.502	0.235	0.235	0.000	0.000	0.000	0.000
304	B	352	GLN	0	-0.050	-0.015	18.152	0.012	0.012	0.000	0.000	0.000	0.000
305	B	353	LEU	0	-0.073	-0.016	13.709	-0.018	-0.018	0.000	0.000	0.000	0.000
306	B	354	ALA	0	-0.039	-0.009	13.185	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)