FMO DATABASE

FMODB ID: 946M2

Calculation Name: 3B1O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B1O

Chain ID: B

ChEMBL ID:

UniProt ID: Q2SZE4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4140109.477575
FMO2-HF: Nuclear repulsion	4023027.510248
FMO2-HF: Total energy	-117081.967327
FMO2-MP2: Total energy	-117419.084816

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:2:ALA)

Summations of interaction energy for fragment #1(B:2: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.
-10.964	-2.624	10.619	-7.92	-11.04	-0.048

Interaction energy analysis for fragmet #1(B:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.016

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	4	LEU	0	-0.021	-0.016	3.803	-0.622	1.427	-0.018	-1.033	-0.998	0.005
4	B	5	ILE	0	-0.038	-0.022	6.064	0.217	0.217	0.000	0.000	0.000	0.000
5	B	6	CYS	0	0.000	0.022	8.906	0.092	0.092	0.000	0.000	0.000	0.000
6	B	7	GLY	0	0.046	-0.002	11.919	0.033	0.033	0.000	0.000	0.000	0.000
7	B	8	SER	0	-0.006	-0.007	14.840	0.022	0.022	0.000	0.000	0.000	0.000
8	B	9	ILE	0	-0.060	-0.022	13.731	-0.002	-0.002	0.000	0.000	0.000	0.000
9	B	10	ALA	0	-0.006	-0.016	17.576	0.009	0.009	0.000	0.000	0.000	0.000
10	B	11	TYR	0	-0.066	-0.041	20.858	0.011	0.011	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.875	-0.941	23.563	-0.091	-0.091	0.000	0.000	0.000	0.000
12	B	13	ASN	0	-0.032	-0.020	26.415	0.010	0.010	0.000	0.000	0.000	0.000
13	B	14	ILE	0	-0.008	-0.004	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.027	-0.012	31.679	0.006	0.006	0.000	0.000	0.000	0.000
15	B	16	THR	0	0.035	0.012	35.203	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	17	PHE	0	-0.009	-0.011	38.442	0.001	0.001	0.000	0.000	0.000	0.000
17	B	18	GLU	-1	-0.925	-0.975	41.852	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.049	0.015	44.495	0.001	0.001	0.000	0.000	0.000	0.000
19	B	20	ARG	1	0.831	0.913	46.130	0.015	0.015	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.018	-0.015	40.708	0.000	0.000	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.901	0.921	46.923	0.029	0.029	0.000	0.000	0.000	0.000
22	B	23	GLU	-1	-0.943	-0.967	50.195	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	24	HIS	0	-0.038	-0.028	49.089	0.002	0.002	0.000	0.000	0.000	0.000
24	B	25	ILE	0	-0.053	-0.004	49.668	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	26	LEU	0	-0.015	-0.006	52.483	0.002	0.002	0.000	0.000	0.000	0.000
26	B	27	PRO	0	-0.025	-0.031	55.524	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	28	ASP	-1	-0.898	-0.953	56.805	-0.022	-0.022	0.000	0.000	0.000	0.000
28	B	29	GLN	0	-0.036	-0.024	58.414	0.000	0.000	0.000	0.000	0.000	0.000
29	B	30	VAL	0	-0.045	-0.020	53.800	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	31	HIS	0	0.009	0.008	53.489	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	32	LEU	0	0.006	0.021	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	33	ILE	0	0.010	0.004	47.084	0.001	0.001	0.000	0.000	0.000	0.000
33	B	34	ASN	0	-0.029	-0.020	48.048	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	35	LEU	0	-0.019	0.017	45.174	0.002	0.002	0.000	0.000	0.000	0.000
35	B	36	SER	0	-0.008	-0.005	44.295	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	37	PHE	0	0.037	0.005	39.568	0.002	0.002	0.000	0.000	0.000	0.000
37	B	38	LEU	0	0.001	0.003	41.793	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	39	VAL	0	0.023	0.008	36.622	0.000	0.000	0.000	0.000	0.000	0.000
39	B	40	PRO	0	-0.011	-0.012	37.242	0.000	0.000	0.000	0.000	0.000	0.000
40	B	41	THR	0	-0.028	-0.016	35.386	0.001	0.001	0.000	0.000	0.000	0.000
41	B	42	MET	0	-0.023	-0.003	31.159	0.000	0.000	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.863	0.918	28.597	0.026	0.026	0.000	0.000	0.000	0.000
43	B	44	ARG	1	0.839	0.896	24.894	0.045	0.045	0.000	0.000	0.000	0.000
44	B	45	GLU	-1	-0.779	-0.860	24.626	-0.031	-0.031	0.000	0.000	0.000	0.000
45	B	46	PHE	0	-0.003	-0.008	19.143	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.082	0.040	19.759	0.003	0.003	0.000	0.000	0.000	0.000
47	B	48	GLY	0	0.017	0.029	18.349	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	49	CYS	0	0.001	0.030	16.583	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	50	ALA	0	0.040	0.024	12.149	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.035	0.007	12.246	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	52	ASN	0	-0.032	-0.037	14.063	0.046	0.046	0.000	0.000	0.000	0.000
52	B	53	ILE	0	0.002	0.006	10.971	0.034	0.034	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.017	0.001	9.528	0.016	0.016	0.000	0.000	0.000	0.000
54	B	55	TYR	0	-0.045	-0.031	10.437	0.095	0.095	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.008	-0.010	13.337	0.051	0.051	0.000	0.000	0.000	0.000
56	B	57	LEU	0	-0.008	-0.010	5.878	0.037	0.037	0.000	0.000	0.000	0.000
57	B	58	ASN	0	-0.025	-0.016	9.501	0.199	0.199	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.020	0.005	10.726	0.078	0.078	0.000	0.000	0.000	0.000
59	B	60	LEU	0	-0.022	-0.009	11.152	0.022	0.022	0.000	0.000	0.000	0.000
60	B	61	GLY	0	-0.034	-0.015	10.766	0.026	0.026	0.000	0.000	0.000	0.000
61	B	62	GLY	0	-0.042	-0.016	6.886	0.213	0.213	0.000	0.000	0.000	0.000
62	B	63	ASP	-1	-0.807	-0.866	3.010	1.337	3.107	0.347	-0.944	-1.173	-0.008
63	B	64	ALA	0	0.002	-0.002	3.314	-1.576	-0.450	0.088	-0.672	-0.542	-0.005
64	B	65	ARG	1	0.811	0.867	2.399	-1.742	-1.655	3.683	-1.194	-2.575	-0.004
65	B	66	MET	0	0.005	0.014	5.216	-0.184	-0.201	-0.001	-0.001	0.019	0.000
66	B	67	MET	0	-0.011	0.016	8.943	0.030	0.030	0.000	0.000	0.000	0.000
67	B	68	GLY	0	0.041	0.008	10.832	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	69	THR	0	-0.051	-0.047	14.371	0.008	0.008	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.035	-0.008	17.254	0.011	0.011	0.000	0.000	0.000	0.000
70	B	71	GLY	0	0.023	-0.009	19.701	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	72	ALA	0	-0.025	-0.037	23.277	0.009	0.009	0.000	0.000	0.000	0.000
72	B	73	VAL	0	-0.053	-0.006	24.552	0.010	0.010	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.762	-0.850	25.330	-0.067	-0.067	0.000	0.000	0.000	0.000
74	B	75	ALA	0	0.067	0.050	20.200	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	76	GLN	0	-0.067	-0.048	20.593	-0.008	-0.008	0.000	0.000	0.000	0.000
76	B	77	PRO	0	0.038	0.020	21.056	0.007	0.007	0.000	0.000	0.000	0.000
77	B	78	TYR	0	0.024	-0.008	15.963	0.013	0.013	0.000	0.000	0.000	0.000
78	B	79	LEU	0	-0.053	-0.025	16.400	0.005	0.005	0.000	0.000	0.000	0.000
79	B	80	ASP	-1	-0.803	-0.894	16.809	0.036	0.036	0.000	0.000	0.000	0.000
80	B	81	ARG	1	0.825	0.924	16.857	0.021	0.021	0.000	0.000	0.000	0.000
81	B	82	MET	0	-0.041	-0.023	12.818	0.003	0.003	0.000	0.000	0.000	0.000
82	B	83	ASP	-1	-0.754	-0.825	13.444	0.117	0.117	0.000	0.000	0.000	0.000
83	B	84	ALA	0	-0.057	-0.028	15.316	0.037	0.037	0.000	0.000	0.000	0.000
84	B	85	LEU	0	-0.067	-0.028	13.580	0.011	0.011	0.000	0.000	0.000	0.000
85	B	86	GLY	0	-0.007	0.011	12.314	0.042	0.042	0.000	0.000	0.000	0.000
86	B	87	LEU	0	-0.026	-0.015	9.049	0.077	0.077	0.000	0.000	0.000	0.000
87	B	88	SER	0	-0.001	0.001	6.576	-0.049	-0.049	0.000	0.000	0.000	0.000
88	B	89	ARG	1	0.819	0.849	8.577	-0.107	-0.107	0.000	0.000	0.000	0.000
89	B	90	GLU	-1	-0.940	-0.943	7.145	-0.252	-0.252	0.000	0.000	0.000	0.000
90	B	91	TYR	0	-0.008	-0.024	5.314	-0.144	-0.144	0.000	0.000	0.000	0.000
91	B	92	VAL	0	0.007	0.008	10.695	-0.024	-0.024	0.000	0.000	0.000	0.000
92	B	93	ARG	1	0.900	0.962	13.231	0.191	0.191	0.000	0.000	0.000	0.000
93	B	94	VAL	0	0.034	0.011	16.494	0.001	0.001	0.000	0.000	0.000	0.000
94	B	95	LEU	0	-0.027	0.001	19.714	0.006	0.006	0.000	0.000	0.000	0.000
95	B	96	PRO	0	-0.003	-0.018	22.738	0.008	0.008	0.000	0.000	0.000	0.000
96	B	97	ASP	-1	-0.920	-0.965	26.259	-0.086	-0.086	0.000	0.000	0.000	0.000
97	B	98	THR	0	0.003	0.015	25.199	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	99	TYR	0	-0.007	-0.004	26.560	0.004	0.004	0.000	0.000	0.000	0.000
99	B	100	SER	0	0.030	-0.015	22.041	-0.015	-0.015	0.000	0.000	0.000	0.000
100	B	101	ALA	0	-0.018	0.017	21.935	0.009	0.009	0.000	0.000	0.000	0.000
101	B	102	GLN	0	-0.016	-0.036	23.491	0.012	0.012	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.011	0.027	26.063	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	104	MET	0	-0.077	-0.038	28.745	0.007	0.007	0.000	0.000	0.000	0.000
104	B	105	ILE	0	0.029	0.014	29.685	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	106	THR	0	0.000	0.010	33.559	0.005	0.005	0.000	0.000	0.000	0.000
106	B	107	THR	0	0.028	0.010	36.398	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	108	ASP	-1	-0.777	-0.870	39.119	-0.024	-0.024	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.009	0.000	42.435	0.000	0.000	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.902	-0.921	44.764	-0.018	-0.018	0.000	0.000	0.000	0.000
110	B	111	ASN	0	-0.077	-0.040	41.091	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	112	ASN	0	-0.042	-0.008	41.226	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	113	GLN	0	0.025	-0.006	35.323	0.002	0.002	0.000	0.000	0.000	0.000
113	B	114	ILE	0	-0.028	-0.001	38.048	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	115	THR	0	0.013	-0.004	32.212	0.001	0.001	0.000	0.000	0.000	0.000
115	B	116	ALA	0	-0.015	0.006	33.840	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	117	PHE	0	0.023	0.004	24.831	0.000	0.000	0.000	0.000	0.000	0.000
117	B	118	HIS	0	0.025	0.013	29.080	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	119	PRO	0	0.025	-0.001	26.040	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.017	0.015	24.665	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	121	ALA	0	0.033	-0.001	21.474	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	122	MET	0	-0.002	0.033	20.374	-0.017	-0.017	0.000	0.000	0.000	0.000
122	B	123	MET	0	-0.048	-0.034	21.465	-0.021	-0.021	0.000	0.000	0.000	0.000
123	B	124	GLN	0	-0.030	-0.009	22.541	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	125	SER	0	0.027	-0.017	17.338	0.008	0.008	0.000	0.000	0.000	0.000
125	B	126	HIS	0	-0.010	-0.013	17.162	-0.042	-0.042	0.000	0.000	0.000	0.000
126	B	127	VAL	0	-0.043	-0.007	17.984	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.063	-0.028	13.420	0.020	0.020	0.000	0.000	0.000	0.000
128	B	129	HIS	1	0.843	0.924	14.408	0.325	0.325	0.000	0.000	0.000	0.000
129	B	130	ALA	0	0.046	0.010	10.695	-0.031	-0.031	0.000	0.000	0.000	0.000
130	B	131	GLY	0	0.003	0.002	9.810	-0.162	-0.162	0.000	0.000	0.000	0.000
131	B	132	GLU	-1	-0.993	-0.981	11.123	-0.396	-0.396	0.000	0.000	0.000	0.000
132	B	133	ALA	0	0.011	0.003	6.978	0.048	0.048	0.000	0.000	0.000	0.000
133	B	134	LYS	1	0.853	0.890	6.401	0.089	0.089	0.000	0.000	0.000	0.000
134	B	135	ASP	-1	-0.898	-0.927	3.537	-0.313	0.195	0.004	-0.155	-0.356	0.000
135	B	136	ILE	0	0.003	0.018	2.039	-8.134	-7.423	6.224	-3.188	-3.748	-0.039
136	B	137	LYS	1	0.857	0.912	2.725	0.171	1.789	0.293	-0.606	-1.306	0.003
137	B	138	LEU	0	-0.030	-0.002	4.173	1.012	1.213	-0.001	-0.029	-0.172	0.000
138	B	139	ALA	0	0.034	0.021	5.777	-0.738	-0.832	-0.001	-0.010	0.104	0.000
139	B	140	ILE	0	-0.047	-0.026	8.421	0.217	0.217	0.000	0.000	0.000	0.000
140	B	141	VAL	0	0.012	0.022	11.525	-0.018	-0.018	0.000	0.000	0.000	0.000
141	B	142	GLY	0	0.052	0.029	14.633	0.049	0.049	0.000	0.000	0.000	0.000
142	B	143	PRO	0	-0.054	-0.041	16.819	0.005	0.005	0.000	0.000	0.000	0.000
143	B	144	ASP	-1	-0.732	-0.872	17.502	-0.324	-0.324	0.000	0.000	0.000	0.000
144	B	145	GLY	0	0.028	0.017	19.610	0.022	0.022	0.000	0.000	0.000	0.000
145	B	146	PHE	0	-0.014	-0.013	21.210	-0.023	-0.023	0.000	0.000	0.000	0.000
146	B	147	GLN	0	0.017	-0.010	22.225	-0.015	-0.015	0.000	0.000	0.000	0.000
147	B	148	GLY	0	0.042	0.034	18.706	-0.014	-0.014	0.000	0.000	0.000	0.000
148	B	149	MET	0	-0.046	0.016	17.614	-0.027	-0.027	0.000	0.000	0.000	0.000
149	B	150	VAL	0	0.026	0.011	18.298	-0.033	-0.033	0.000	0.000	0.000	0.000
150	B	151	GLN	0	-0.065	-0.045	17.047	0.017	0.017	0.000	0.000	0.000	0.000
151	B	152	HIS	0	0.020	-0.004	13.799	-0.050	-0.050	0.000	0.000	0.000	0.000
152	B	153	THR	0	-0.041	-0.012	14.561	-0.057	-0.057	0.000	0.000	0.000	0.000
153	B	154	GLU	-1	-0.784	-0.870	16.563	-0.333	-0.333	0.000	0.000	0.000	0.000
154	B	155	GLU	-1	-0.795	-0.900	14.146	-0.489	-0.489	0.000	0.000	0.000	0.000
155	B	156	LEU	0	0.001	-0.001	9.633	-0.069	-0.069	0.000	0.000	0.000	0.000
156	B	157	ALA	0	0.020	0.023	12.686	-0.055	-0.055	0.000	0.000	0.000	0.000
157	B	158	GLN	0	-0.096	-0.039	15.421	0.034	0.034	0.000	0.000	0.000	0.000
158	B	159	ALA	0	-0.022	-0.009	11.142	0.038	0.038	0.000	0.000	0.000	0.000
159	B	160	GLY	0	-0.028	0.000	11.927	-0.022	-0.022	0.000	0.000	0.000	0.000
160	B	161	VAL	0	-0.046	-0.031	7.470	-0.076	-0.076	0.000	0.000	0.000	0.000
161	B	162	PRO	0	0.004	0.006	8.152	0.147	0.147	0.000	0.000	0.000	0.000
162	B	163	PHE	0	0.013	-0.002	9.371	-0.254	-0.254	0.000	0.000	0.000	0.000
163	B	164	ILE	0	-0.008	-0.002	11.791	0.147	0.147	0.000	0.000	0.000	0.000
164	B	165	PHE	0	0.019	0.008	14.115	-0.019	-0.019	0.000	0.000	0.000	0.000
165	B	166	ASP	-1	-0.775	-0.871	16.799	-0.264	-0.264	0.000	0.000	0.000	0.000
166	B	167	PRO	0	0.013	0.012	18.630	0.007	0.007	0.000	0.000	0.000	0.000
167	B	168	GLY	0	0.101	0.046	21.648	0.012	0.012	0.000	0.000	0.000	0.000
168	B	169	GLN	0	0.009	-0.012	22.818	0.012	0.012	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.018	0.010	23.720	0.013	0.013	0.000	0.000	0.000	0.000
170	B	171	LEU	0	0.011	0.007	24.821	0.003	0.003	0.000	0.000	0.000	0.000
171	B	172	PRO	0	-0.045	-0.040	26.577	0.005	0.005	0.000	0.000	0.000	0.000
172	B	173	LEU	0	-0.018	0.000	26.132	0.009	0.009	0.000	0.000	0.000	0.000
173	B	174	PHE	0	-0.008	0.019	22.318	0.002	0.002	0.000	0.000	0.000	0.000
174	B	175	ASP	-1	-0.768	-0.848	28.555	-0.146	-0.146	0.000	0.000	0.000	0.000
175	B	176	GLY	0	0.033	0.006	30.034	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	177	ALA	0	-0.057	-0.040	30.251	-0.008	-0.008	0.000	0.000	0.000	0.000
177	B	178	THR	0	0.008	-0.031	26.017	-0.012	-0.012	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.002	0.021	24.914	-0.022	-0.022	0.000	0.000	0.000	0.000
179	B	180	ARG	1	0.880	0.929	25.312	0.131	0.131	0.000	0.000	0.000	0.000
180	B	181	ARG	1	0.828	0.888	22.716	0.264	0.264	0.000	0.000	0.000	0.000
181	B	182	SER	0	-0.001	-0.027	21.219	-0.021	-0.021	0.000	0.000	0.000	0.000
182	B	183	ILE	0	-0.035	-0.018	20.372	-0.030	-0.030	0.000	0.000	0.000	0.000
183	B	184	GLU	-1	-0.884	-0.926	21.118	-0.209	-0.209	0.000	0.000	0.000	0.000
184	B	185	LEU	0	-0.053	-0.014	18.480	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	186	ALA	0	-0.010	0.014	16.499	-0.056	-0.056	0.000	0.000	0.000	0.000
186	B	187	THR	0	0.000	0.009	13.437	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	188	TYR	0	-0.001	-0.022	11.285	0.032	0.032	0.000	0.000	0.000	0.000
188	B	189	ILE	0	0.029	0.025	16.449	-0.022	-0.022	0.000	0.000	0.000	0.000
189	B	190	ALA	0	-0.031	-0.002	17.840	0.025	0.025	0.000	0.000	0.000	0.000
190	B	191	VAL	0	0.014	0.007	19.740	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	192	ASN	0	0.008	0.015	23.069	0.017	0.017	0.000	0.000	0.000	0.000
192	B	193	ASP	-1	-0.750	-0.900	25.741	-0.103	-0.103	0.000	0.000	0.000	0.000
193	B	194	TYR	0	-0.026	-0.011	28.959	0.002	0.002	0.000	0.000	0.000	0.000
194	B	195	GLU	-1	-0.839	-0.928	24.663	-0.178	-0.178	0.000	0.000	0.000	0.000
195	B	196	ALA	0	0.023	0.020	26.898	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	197	LYS	1	0.862	0.914	28.048	0.095	0.095	0.000	0.000	0.000	0.000
197	B	198	LEU	0	0.000	-0.005	30.230	0.002	0.002	0.000	0.000	0.000	0.000
198	B	199	VAL	0	0.010	0.012	25.799	0.001	0.001	0.000	0.000	0.000	0.000
199	B	200	CYS	0	-0.036	0.003	29.168	0.000	0.000	0.000	0.000	0.000	0.000
200	B	201	ASP	-1	-0.846	-0.893	31.571	-0.096	-0.096	0.000	0.000	0.000	0.000
201	B	202	LYS	1	0.763	0.880	29.967	0.152	0.152	0.000	0.000	0.000	0.000
202	B	203	THR	0	-0.063	-0.053	28.244	0.002	0.002	0.000	0.000	0.000	0.000
203	B	204	GLY	0	-0.001	0.010	31.612	0.003	0.003	0.000	0.000	0.000	0.000
204	B	205	TRP	0	-0.053	-0.017	26.421	0.001	0.001	0.000	0.000	0.000	0.000
205	B	206	SER	0	-0.020	-0.053	32.201	0.000	0.000	0.000	0.000	0.000	0.000
206	B	207	GLU	-1	-0.816	-0.933	28.054	-0.131	-0.131	0.000	0.000	0.000	0.000
207	B	208	ASP	-1	-0.860	-0.918	28.234	-0.114	-0.114	0.000	0.000	0.000	0.000
208	B	209	GLU	-1	-0.839	-0.887	28.563	-0.125	-0.125	0.000	0.000	0.000	0.000
209	B	210	ILE	0	0.000	0.005	24.515	-0.012	-0.012	0.000	0.000	0.000	0.000
210	B	211	ALA	0	0.026	0.012	24.105	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	212	SER	0	-0.103	-0.049	23.604	-0.012	-0.012	0.000	0.000	0.000	0.000
212	B	213	ARG	1	0.791	0.887	23.515	0.177	0.177	0.000	0.000	0.000	0.000
213	B	214	VAL	0	-0.025	0.014	19.108	-0.027	-0.027	0.000	0.000	0.000	0.000
214	B	215	GLN	0	-0.065	-0.048	14.352	0.024	0.024	0.000	0.000	0.000	0.000
215	B	216	ALA	0	-0.019	-0.010	17.557	0.028	0.028	0.000	0.000	0.000	0.000
216	B	217	LEU	0	0.003	0.007	19.248	-0.029	-0.029	0.000	0.000	0.000	0.000
217	B	218	ILE	0	-0.048	-0.032	17.177	0.025	0.025	0.000	0.000	0.000	0.000
218	B	219	ILE	0	0.011	0.015	21.134	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	220	THR	0	-0.048	-0.030	21.442	0.012	0.012	0.000	0.000	0.000	0.000
220	B	221	ARG	1	0.930	0.934	24.371	0.095	0.095	0.000	0.000	0.000	0.000
221	B	222	GLY	0	-0.021	-0.002	25.939	0.006	0.006	0.000	0.000	0.000	0.000
222	B	223	GLU	-1	-0.934	-0.965	26.942	-0.044	-0.044	0.000	0.000	0.000	0.000
223	B	224	HIS	0	-0.048	-0.028	29.762	0.010	0.010	0.000	0.000	0.000	0.000
224	B	225	GLY	0	-0.027	-0.005	26.738	0.002	0.002	0.000	0.000	0.000	0.000
225	B	226	ALA	0	-0.034	-0.029	23.046	-0.011	-0.011	0.000	0.000	0.000	0.000
226	B	227	THR	0	-0.038	-0.015	24.547	0.009	0.009	0.000	0.000	0.000	0.000
227	B	228	ILE	0	0.015	0.011	18.664	-0.019	-0.019	0.000	0.000	0.000	0.000
228	B	229	ARG	1	0.823	0.900	22.419	0.132	0.132	0.000	0.000	0.000	0.000
229	B	230	HIS	0	-0.012	-0.031	20.500	-0.034	-0.034	0.000	0.000	0.000	0.000
230	B	231	ARG	1	0.911	0.955	20.195	0.216	0.216	0.000	0.000	0.000	0.000
231	B	232	ASP	-1	-0.904	-0.947	22.940	-0.084	-0.084	0.000	0.000	0.000	0.000
232	B	233	GLY	0	-0.011	0.004	25.157	0.013	0.013	0.000	0.000	0.000	0.000
233	B	234	THR	0	-0.037	-0.021	25.030	-0.015	-0.015	0.000	0.000	0.000	0.000
234	B	235	GLU	-1	-0.844	-0.892	22.005	-0.055	-0.055	0.000	0.000	0.000	0.000
235	B	236	GLN	0	-0.014	-0.026	25.304	-0.014	-0.014	0.000	0.000	0.000	0.000
236	B	237	ILE	0	-0.059	-0.011	22.163	0.012	0.012	0.000	0.000	0.000	0.000
237	B	238	PRO	0	0.015	0.023	25.379	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	239	ALA	0	0.066	0.024	25.966	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	240	VAL	0	-0.005	0.006	23.729	0.008	0.008	0.000	0.000	0.000	0.000
240	B	241	ARG	1	0.873	0.925	26.851	-0.008	-0.008	0.000	0.000	0.000	0.000
241	B	242	ALA	0	0.059	0.039	28.217	0.006	0.006	0.000	0.000	0.000	0.000
242	B	243	GLU	-1	-0.830	-0.892	27.865	0.030	0.030	0.000	0.000	0.000	0.000
243	B	244	ARG	1	0.834	0.909	29.276	-0.013	-0.013	0.000	0.000	0.000	0.000
244	B	245	VAL	0	0.034	0.015	30.110	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	246	ILE	0	-0.068	-0.027	29.787	0.002	0.002	0.000	0.000	0.000	0.000
246	B	247	ASP	-1	-0.731	-0.856	26.708	-0.055	-0.055	0.000	0.000	0.000	0.000
247	B	248	PRO	0	0.009	0.010	26.955	0.000	0.000	0.000	0.000	0.000	0.000
248	B	249	THR	0	-0.031	-0.033	24.336	-0.015	-0.015	0.000	0.000	0.000	0.000
249	B	250	GLY	0	0.067	0.024	21.186	0.008	0.008	0.000	0.000	0.000	0.000
250	B	251	CYS	0	-0.060	-0.019	20.119	-0.009	-0.009	0.000	0.000	0.000	0.000
251	B	252	GLY	0	0.009	0.010	20.317	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	253	ASP	-1	-0.802	-0.904	16.554	-0.230	-0.230	0.000	0.000	0.000	0.000
253	B	254	ALA	0	0.001	-0.001	15.626	-0.021	-0.021	0.000	0.000	0.000	0.000
254	B	255	PHE	0	-0.015	-0.006	16.041	0.001	0.001	0.000	0.000	0.000	0.000
255	B	256	ARG	1	0.813	0.858	14.146	0.256	0.256	0.000	0.000	0.000	0.000
256	B	257	GLY	0	0.033	0.023	11.716	-0.061	-0.061	0.000	0.000	0.000	0.000
257	B	258	GLY	0	-0.008	-0.013	11.546	0.016	0.016	0.000	0.000	0.000	0.000
258	B	259	LEU	0	-0.008	-0.018	13.284	0.019	0.019	0.000	0.000	0.000	0.000
259	B	260	LEU	0	-0.015	-0.023	8.519	0.001	0.001	0.000	0.000	0.000	0.000
260	B	261	TYR	0	0.006	0.012	8.575	-0.095	-0.095	0.000	0.000	0.000	0.000
261	B	262	GLY	0	-0.030	-0.033	9.750	0.102	0.102	0.000	0.000	0.000	0.000
262	B	263	ILE	0	-0.009	-0.002	9.327	0.041	0.041	0.000	0.000	0.000	0.000
263	B	264	GLU	-1	-0.859	-0.900	4.010	1.277	1.658	0.001	-0.088	-0.293	0.000
264	B	265	HIS	1	0.805	0.906	6.206	-0.592	-0.592	0.000	0.000	0.000	0.000
265	B	266	GLY	0	0.025	0.006	9.605	-0.078	-0.078	0.000	0.000	0.000	0.000
266	B	267	PHE	0	-0.074	-0.023	12.890	-0.016	-0.016	0.000	0.000	0.000	0.000
267	B	268	ASP	-1	-0.730	-0.841	14.858	-0.050	-0.050	0.000	0.000	0.000	0.000
268	B	269	TRP	0	0.072	0.012	14.646	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	270	ALA	0	0.028	0.024	18.685	-0.006	-0.006	0.000	0.000	0.000	0.000
270	B	271	THR	0	-0.036	-0.025	17.609	0.005	0.005	0.000	0.000	0.000	0.000
271	B	272	ALA	0	0.021	0.011	15.167	0.006	0.006	0.000	0.000	0.000	0.000
272	B	273	GLY	0	0.042	0.008	16.630	-0.015	-0.015	0.000	0.000	0.000	0.000
273	B	274	ARG	1	0.888	0.932	19.453	0.022	0.022	0.000	0.000	0.000	0.000
274	B	275	LEU	0	0.011	0.013	13.774	0.007	0.007	0.000	0.000	0.000	0.000
275	B	276	ALA	0	-0.012	0.002	16.809	0.005	0.005	0.000	0.000	0.000	0.000
276	B	277	SER	0	-0.033	-0.039	17.748	0.006	0.006	0.000	0.000	0.000	0.000
277	B	278	LEU	0	-0.019	-0.007	19.815	0.000	0.000	0.000	0.000	0.000	0.000
278	B	279	MET	0	0.007	0.010	14.930	0.018	0.018	0.000	0.000	0.000	0.000
279	B	280	GLY	0	-0.005	0.006	19.125	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	281	ALA	0	-0.005	-0.003	21.689	0.002	0.002	0.000	0.000	0.000	0.000
281	B	282	LEU	0	-0.029	-0.018	19.999	0.006	0.006	0.000	0.000	0.000	0.000
282	B	283	LYS	1	0.832	0.928	20.847	0.051	0.051	0.000	0.000	0.000	0.000
283	B	284	ILE	0	0.012	0.001	22.851	0.002	0.002	0.000	0.000	0.000	0.000
284	B	285	ALA	0	-0.047	-0.008	26.270	0.001	0.001	0.000	0.000	0.000	0.000
285	B	286	HIS	0	-0.020	-0.031	25.183	0.007	0.007	0.000	0.000	0.000	0.000
286	B	287	GLN	0	0.031	0.004	27.037	-0.007	-0.007	0.000	0.000	0.000	0.000
287	B	288	GLY	0	0.060	0.050	25.234	0.006	0.006	0.000	0.000	0.000	0.000
288	B	289	PRO	0	-0.031	-0.003	20.179	0.004	0.004	0.000	0.000	0.000	0.000
289	B	290	GLN	0	-0.027	-0.031	16.997	0.023	0.023	0.000	0.000	0.000	0.000
290	B	291	THR	0	-0.035	-0.031	20.097	0.014	0.014	0.000	0.000	0.000	0.000
291	B	292	TYR	0	0.008	0.016	17.213	0.015	0.015	0.000	0.000	0.000	0.000
292	B	293	ALA	0	0.034	0.014	19.838	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	294	PRO	0	-0.034	0.014	18.719	0.007	0.007	0.000	0.000	0.000	0.000
294	B	295	THR	0	0.011	-0.039	18.604	0.023	0.023	0.000	0.000	0.000	0.000
295	B	296	ARG	1	0.867	0.901	13.420	-0.312	-0.312	0.000	0.000	0.000	0.000
296	B	297	ALA	0	-0.001	-0.003	17.568	-0.014	-0.014	0.000	0.000	0.000	0.000
297	B	298	GLU	-1	-0.860	-0.901	20.852	0.098	0.098	0.000	0.000	0.000	0.000
298	B	299	ILE	0	-0.037	-0.021	16.481	-0.020	-0.020	0.000	0.000	0.000	0.000
299	B	300	ASP	-1	-0.816	-0.902	17.977	0.187	0.187	0.000	0.000	0.000	0.000
300	B	301	ALA	0	-0.019	-0.001	20.832	-0.010	-0.010	0.000	0.000	0.000	0.000
301	B	302	ARG	1	0.804	0.882	23.233	-0.049	-0.049	0.000	0.000	0.000	0.000
302	B	303	PHE	0	-0.044	-0.004	19.587	-0.014	-0.014	0.000	0.000	0.000	0.000
303	B	304	GLU	-1	-1.012	-0.990	23.070	0.065	0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ALA)