FMO DATABASE

FMODB ID: VR2R1

Calculation Name: 4EQ6-B-Xray321

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EQ6

Chain ID: B

ChEMBL ID:

UniProt ID: P40465

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2659728.714275
FMO2-HF: Nuclear repulsion	2571904.301794
FMO2-HF: Total energy	-87824.412481
FMO2-MP2: Total energy	-88080.110869

3D Structure Molmil

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:0:ACE )

Summations of interaction energy for fragment #1(B:0:ACE )

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.
1.533	2.594	-0.003	-0.405	-0.652	0

Interaction energy analysis for fragmet #1(B:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.002

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].
3	B	2	GLU	-1	-0.793	-0.875	3.816	0.002	0.797	-0.006	-0.348	-0.441
4	B	3	VAL	0	0.008	-0.002	7.101	0.312	0.312	0.000	0.000	0.000
5	B	4	LEU	0	0.021	0.004	3.857	0.083	0.224	0.002	-0.034	-0.108
6	B	5	LYS	1	0.846	0.909	4.092	0.723	0.848	0.001	-0.023	-0.103
7	B	6	ASN	0	-0.025	-0.017	7.737	0.161	0.161	0.000	0.000	0.000
8	B	7	ILE	0	0.015	0.024	10.068	0.034	0.034	0.000	0.000	0.000
9	B	8	ARG	1	0.876	0.947	11.938	0.163	0.163	0.000	0.000	0.000
10	B	9	ILE	0	0.017	0.008	14.309	-0.011	-0.011	0.000	0.000	0.000
11	B	10	TYR	0	-0.013	-0.010	17.340	0.019	0.019	0.000	0.000	0.000
12	B	11	PRO	0	0.041	0.024	20.923	-0.003	-0.003	0.000	0.000	0.000
13	B	12	LEU	0	0.046	0.012	23.544	-0.003	-0.003	0.000	0.000	0.000
14	B	13	SER	0	0.066	0.020	26.706	-0.001	-0.001	0.000	0.000	0.000
15	B	14	ASN	0	-0.008	-0.011	23.254	0.004	0.004	0.000	0.000	0.000
16	B	15	PHE	0	-0.031	-0.013	24.175	-0.003	-0.003	0.000	0.000	0.000
17	B	16	ILE	0	-0.041	-0.011	29.272	-0.001	-0.001	0.000	0.000	0.000
18	B	17	THR	0	-0.020	0.012	30.553	0.003	0.003	0.000	0.000	0.000
19	B	18	SER	0	-0.016	-0.021	31.790	-0.002	-0.002	0.000	0.000	0.000
20	B	19	THR	0	0.011	0.015	33.685	0.002	0.002	0.000	0.000	0.000
21	B	20	LYS	1	0.796	0.883	35.158	0.012	0.012	0.000	0.000	0.000
22	B	21	ASN	0	0.027	0.020	37.971	0.001	0.001	0.000	0.000	0.000
23	B	22	TYR	0	0.006	-0.014	35.879	-0.001	-0.001	0.000	0.000	0.000
24	B	23	ILE	0	-0.032	-0.010	42.240	0.001	0.001	0.000	0.000	0.000
25	B	24	ASN	0	0.024	0.014	45.239	0.000	0.000	0.000	0.000	0.000
26	B	25	LEU	0	-0.010	0.002	47.336	0.001	0.001	0.000	0.000	0.000
27	B	26	PRO	0	0.032	0.028	49.550	0.000	0.000	0.000	0.000	0.000
28	B	27	ASN	0	0.035	-0.009	52.781	-0.001	-0.001	0.000	0.000	0.000
29	B	28	GLU	-1	-0.881	-0.922	53.973	-0.009	-0.009	0.000	0.000	0.000
30	B	29	LEU	0	-0.065	-0.040	51.965	0.000	0.000	0.000	0.000	0.000
31	B	30	ARG	1	0.793	0.849	44.678	0.014	0.014	0.000	0.000	0.000
32	B	31	ASN	0	-0.052	-0.028	49.528	-0.001	-0.001	0.000	0.000	0.000
33	B	32	LEU	0	-0.018	0.012	49.460	-0.001	-0.001	0.000	0.000	0.000
34	B	33	ILE	0	-0.049	-0.002	44.378	-0.002	-0.002	0.000	0.000	0.000
35	B	34	SER	0	0.003	-0.005	40.549	0.001	0.001	0.000	0.000	0.000
36	B	35	GLU	-1	-0.748	-0.847	40.694	-0.016	-0.016	0.000	0.000	0.000
37	B	36	GLU	-1	-0.822	-0.926	34.987	-0.026	-0.026	0.000	0.000	0.000
38	B	37	GLN	0	-0.022	-0.021	38.712	0.002	0.002	0.000	0.000	0.000
39	B	38	GLU	-1	-0.786	-0.898	40.483	-0.013	-0.013	0.000	0.000	0.000
40	B	39	SER	0	-0.024	0.002	38.270	0.002	0.002	0.000	0.000	0.000
41	B	40	LYS	1	0.803	0.900	34.212	0.024	0.024	0.000	0.000	0.000
42	B	41	LEU	0	-0.003	0.004	38.860	0.000	0.000	0.000	0.000	0.000
43	B	42	GLY	0	0.001	-0.014	41.420	0.002	0.002	0.000	0.000	0.000
44	B	43	PHE	0	-0.038	-0.017	40.563	0.002	0.002	0.000	0.000	0.000
45	B	44	LEU	0	0.028	0.018	45.056	-0.001	-0.001	0.000	0.000	0.000
46	B	45	HIS	0	0.020	0.005	48.248	0.001	0.001	0.000	0.000	0.000
47	B	46	ILE	0	-0.005	0.006	51.328	-0.001	-0.001	0.000	0.000	0.000
48	B	47	ILE	0	-0.020	-0.003	54.634	0.001	0.001	0.000	0.000	0.000
49	B	48	GLU	-1	-0.701	-0.834	57.645	-0.008	-0.008	0.000	0.000	0.000
50	B	49	SER	0	0.058	0.003	60.912	0.000	0.000	0.000	0.000	0.000
51	B	50	ASP	-1	-0.890	-0.908	64.267	-0.007	-0.007	0.000	0.000	0.000
52	B	51	PHE	0	0.013	0.006	64.186	0.000	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.953	0.969	64.563	0.005	0.005	0.000	0.000	0.000
54	B	53	PRO	0	0.010	0.016	60.592	0.000	0.000	0.000	0.000	0.000
55	B	54	SER	0	0.007	-0.041	59.706	0.000	0.000	0.000	0.000	0.000
56	B	55	VAL	0	0.043	0.005	60.320	0.000	0.000	0.000	0.000	0.000
57	B	56	ALA	0	0.017	0.016	56.232	0.000	0.000	0.000	0.000	0.000
58	B	57	LEU	0	0.032	0.017	55.356	0.000	0.000	0.000	0.000	0.000
59	B	58	GLN	0	-0.023	-0.023	56.255	0.001	0.001	0.000	0.000	0.000
60	B	59	LYS	1	0.844	0.901	55.732	0.007	0.007	0.000	0.000	0.000
61	B	60	LEU	0	-0.031	0.006	50.652	0.000	0.000	0.000	0.000	0.000
62	B	61	VAL	0	-0.004	0.000	52.130	0.000	0.000	0.000	0.000	0.000
63	B	62	ASN	0	-0.044	-0.010	53.623	0.001	0.001	0.000	0.000	0.000
64	B	63	CYS	0	-0.079	-0.015	49.994	0.000	0.000	0.000	0.000	0.000
65	B	64	THR	0	-0.031	0.003	50.300	0.000	0.000	0.000	0.000	0.000
66	B	65	THR	0	0.013	-0.008	49.059	0.000	0.000	0.000	0.000	0.000
67	B	66	GLY	0	0.008	-0.005	50.539	0.000	0.000	0.000	0.000	0.000
68	B	67	ASP	-1	-0.878	-0.936	47.807	0.007	0.007	0.000	0.000	0.000
69	B	68	GLU	-1	-0.865	-0.916	45.683	0.001	0.001	0.000	0.000	0.000
70	B	69	LYS	1	0.892	0.940	49.463	-0.004	-0.004	0.000	0.000	0.000
71	B	70	ILE	0	-0.033	-0.006	49.891	0.000	0.000	0.000	0.000	0.000
72	B	71	LEU	0	0.001	0.009	51.154	0.000	0.000	0.000	0.000	0.000
73	B	72	ILE	0	-0.002	-0.007	52.999	-0.001	-0.001	0.000	0.000	0.000
74	B	73	ILE	0	-0.002	-0.017	52.720	0.001	0.001	0.000	0.000	0.000
75	B	74	ASP	-1	-0.729	-0.842	56.772	-0.004	-0.004	0.000	0.000	0.000
76	B	75	ILE	0	-0.016	-0.011	57.744	0.000	0.000	0.000	0.000	0.000
77	B	76	VAL	0	-0.016	-0.015	61.568	0.000	0.000	0.000	0.000	0.000
78	B	77	SER	0	0.009	0.032	63.790	0.000	0.000	0.000	0.000	0.000
79	B	78	ILE	0	-0.062	-0.018	63.947	0.000	0.000	0.000	0.000	0.000
80	B	79	TRP	0	-0.048	-0.057	58.332	0.001	0.001	0.000	0.000	0.000
81	B	80	SER	0	-0.049	-0.049	62.166	0.001	0.001	0.000	0.000	0.000
82	B	81	GLN	0	-0.031	-0.030	63.687	0.001	0.001	0.000	0.000	0.000
83	B	82	GLN	0	0.063	0.014	66.685	0.000	0.000	0.000	0.000	0.000
84	B	83	LYS	1	0.884	0.954	68.052	0.002	0.002	0.000	0.000	0.000
85	B	84	GLN	0	-0.062	-0.037	64.756	0.000	0.000	0.000	0.000	0.000
86	B	85	ARG	1	0.898	0.971	62.575	-0.001	-0.001	0.000	0.000	0.000
87	B	86	GLN	0	0.043	0.013	56.850	0.000	0.000	0.000	0.000	0.000
88	B	87	HIS	0	0.032	0.003	55.354	0.001	0.001	0.000	0.000	0.000
89	B	88	GLY	0	0.010	0.017	55.159	0.001	0.001	0.000	0.000	0.000
90	B	89	ALA	0	-0.023	-0.006	54.252	0.000	0.000	0.000	0.000	0.000
91	B	90	ILE	0	0.005	0.019	52.862	0.001	0.001	0.000	0.000	0.000
92	B	91	TYR	0	0.033	0.006	56.304	-0.001	-0.001	0.000	0.000	0.000
93	B	92	MET	0	-0.008	-0.004	56.771	0.000	0.000	0.000	0.000	0.000
94	B	93	ASN	0	-0.062	-0.052	58.705	0.000	0.000	0.000	0.000	0.000
95	B	94	SER	0	0.078	0.036	61.368	0.000	0.000	0.000	0.000	0.000
96	B	95	LEU	0	0.054	0.022	63.178	0.000	0.000	0.000	0.000	0.000
97	B	96	SER	0	-0.075	-0.031	60.812	0.000	0.000	0.000	0.000	0.000
98	B	97	CYS	0	-0.033	-0.016	57.572	0.000	0.000	0.000	0.000	0.000
99	B	98	ILE	0	0.063	0.042	60.065	0.000	0.000	0.000	0.000	0.000
100	B	99	ASN	0	0.014	0.018	60.545	-0.001	-0.001	0.000	0.000	0.000
101	B	100	ILE	0	0.020	-0.002	54.081	0.000	0.000	0.000	0.000	0.000
102	B	101	THR	0	0.003	-0.009	55.886	0.000	0.000	0.000	0.000	0.000
103	B	102	GLY	0	0.043	0.025	56.198	0.000	0.000	0.000	0.000	0.000
104	B	103	LEU	0	0.004	0.000	53.786	0.000	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.053	-0.036	50.643	0.000	0.000	0.000	0.000	0.000
106	B	105	VAL	0	0.025	0.021	51.672	0.000	0.000	0.000	0.000	0.000
107	B	106	PHE	0	-0.033	-0.017	52.601	0.001	0.001	0.000	0.000	0.000
108	B	107	LEU	0	0.006	-0.010	49.115	0.001	0.001	0.000	0.000	0.000
109	B	108	GLU	-1	-0.923	-0.979	47.880	-0.003	-0.003	0.000	0.000	0.000
110	B	109	LEU	0	0.030	0.026	47.963	0.001	0.001	0.000	0.000	0.000
111	B	110	LEU	0	-0.058	-0.023	47.829	0.001	0.001	0.000	0.000	0.000
112	B	111	TYR	0	-0.042	-0.040	39.015	0.000	0.000	0.000	0.000	0.000
113	B	112	ASP	-1	-0.918	-0.954	44.333	0.003	0.003	0.000	0.000	0.000
114	B	113	SER	0	-0.072	-0.094	45.615	0.002	0.002	0.000	0.000	0.000
115	B	114	PRO	0	0.050	0.019	45.388	0.000	0.000	0.000	0.000	0.000
116	B	115	MET	0	0.011	-0.005	48.549	0.000	0.000	0.000	0.000	0.000
117	B	116	ASP	-1	-0.839	-0.859	50.923	0.007	0.007	0.000	0.000	0.000
118	B	117	ALA	0	-0.041	-0.023	51.371	-0.001	-0.001	0.000	0.000	0.000
119	B	118	LEU	0	0.035	-0.003	49.688	-0.001	-0.001	0.000	0.000	0.000
120	B	119	ARG	1	0.938	0.972	53.910	-0.008	-0.008	0.000	0.000	0.000
121	B	120	ARG	1	0.902	0.953	56.321	-0.002	-0.002	0.000	0.000	0.000
122	B	121	CYS	0	-0.112	-0.039	55.945	-0.001	-0.001	0.000	0.000	0.000
123	B	122	GLN	0	-0.071	-0.033	58.396	0.000	0.000	0.000	0.000	0.000
124	B	123	VAL	0	0.035	0.054	53.767	0.000	0.000	0.000	0.000	0.000
125	B	124	ASP	-1	-0.879	-0.945	56.829	0.007	0.007	0.000	0.000	0.000
126	B	125	ASN	0	-0.052	-0.034	53.875	0.001	0.001	0.000	0.000	0.000
127	B	126	PHE	0	0.040	-0.006	49.658	-0.001	-0.001	0.000	0.000	0.000
128	B	127	ASN	0	-0.045	-0.005	49.167	0.001	0.001	0.000	0.000	0.000
129	B	128	PHE	0	-0.023	-0.024	49.044	-0.001	-0.001	0.000	0.000	0.000
130	B	129	GLN	0	0.038	0.054	42.612	0.002	0.002	0.000	0.000	0.000
131	B	130	LEU	0	-0.035	-0.031	45.977	-0.001	-0.001	0.000	0.000	0.000
132	B	131	ARG	1	0.887	0.922	45.272	0.002	0.002	0.000	0.000	0.000
133	B	132	GLY	0	0.011	-0.017	45.623	-0.001	-0.001	0.000	0.000	0.000
134	B	133	ILE	0	-0.034	-0.012	47.510	0.001	0.001	0.000	0.000	0.000
135	B	134	VAL	0	0.021	0.003	50.030	-0.001	-0.001	0.000	0.000	0.000
136	B	135	ILE	0	-0.031	-0.012	51.535	0.001	0.001	0.000	0.000	0.000
137	B	136	ASP	-1	-0.786	-0.880	54.918	-0.007	-0.007	0.000	0.000	0.000
138	B	137	ASN	0	0.045	0.026	58.304	0.000	0.000	0.000	0.000	0.000
139	B	138	LEU	0	0.007	-0.018	53.013	0.000	0.000	0.000	0.000	0.000
140	B	139	SER	0	-0.020	-0.017	57.703	0.000	0.000	0.000	0.000	0.000
141	B	140	PHE	0	-0.006	0.005	60.697	0.000	0.000	0.000	0.000	0.000
142	B	141	LEU	0	-0.020	0.006	56.324	0.000	0.000	0.000	0.000	0.000
143	B	142	ASN	0	-0.122	-0.080	57.251	-0.001	-0.001	0.000	0.000	0.000
144	B	143	NME	0	0.095	0.062	60.936	0.000	0.000	0.000	0.000	0.000
145	B	152	ACE	0	0.066	0.033	57.331	0.000	0.000	0.000	0.000	0.000
146	B	153	ASN	0	-0.021	-0.033	56.514	0.001	0.001	0.000	0.000	0.000
147	B	154	LEU	0	0.106	0.038	50.692	0.000	0.000	0.000	0.000	0.000
148	B	155	SER	0	0.019	0.027	50.826	0.000	0.000	0.000	0.000	0.000
149	B	156	LYS	1	0.906	0.960	50.735	0.008	0.008	0.000	0.000	0.000
150	B	157	PHE	0	0.053	0.013	51.769	0.000	0.000	0.000	0.000	0.000
151	B	158	GLU	-1	-0.889	-0.926	44.683	-0.017	-0.017	0.000	0.000	0.000
152	B	159	LYS	1	0.908	0.958	46.803	0.006	0.006	0.000	0.000	0.000
153	B	160	LEU	0	0.013	0.002	47.606	0.001	0.001	0.000	0.000	0.000
154	B	161	PHE	0	0.056	0.037	42.292	0.001	0.001	0.000	0.000	0.000
155	B	162	LYS	1	0.949	0.978	41.170	0.012	0.012	0.000	0.000	0.000
156	B	163	ILE	0	-0.029	-0.016	43.149	0.000	0.000	0.000	0.000	0.000
157	B	164	LEU	0	0.048	0.021	44.755	0.001	0.001	0.000	0.000	0.000
158	B	165	ARG	1	0.955	0.983	37.540	0.018	0.018	0.000	0.000	0.000
159	B	166	LYS	1	0.880	0.954	39.919	0.003	0.003	0.000	0.000	0.000
160	B	167	LEU	0	0.018	0.009	40.643	0.001	0.001	0.000	0.000	0.000
161	B	168	ARG	1	0.850	0.943	39.142	0.011	0.011	0.000	0.000	0.000
162	B	169	GLU	-1	-0.927	-0.951	34.939	-0.011	-0.011	0.000	0.000	0.000
163	B	170	PHE	0	-0.055	-0.016	36.947	0.001	0.001	0.000	0.000	0.000
164	B	171	LEU	0	0.020	0.000	39.060	0.002	0.002	0.000	0.000	0.000
165	B	172	GLY	0	0.036	0.035	39.463	0.001	0.001	0.000	0.000	0.000
166	B	173	CYS	0	-0.043	0.011	40.239	-0.001	-0.001	0.000	0.000	0.000
167	B	174	TRP	0	0.030	0.019	43.033	-0.002	-0.002	0.000	0.000	0.000
168	B	175	ILE	0	-0.015	-0.022	44.582	0.001	0.001	0.000	0.000	0.000
169	B	176	ILE	0	0.013	0.011	47.230	-0.001	-0.001	0.000	0.000	0.000
170	B	177	THR	0	-0.032	-0.022	50.365	0.001	0.001	0.000	0.000	0.000
171	B	178	LYS	1	0.839	0.910	52.953	0.007	0.007	0.000	0.000	0.000
172	B	179	SER	0	-0.058	-0.028	56.272	0.000	0.000	0.000	0.000	0.000
173	B	180	PHE	0	0.011	0.008	58.432	0.000	0.000	0.000	0.000	0.000
174	B	181	PRO	0	0.056	0.020	60.737	-0.001	-0.001	0.000	0.000	0.000
175	B	182	THR	0	-0.011	-0.027	62.065	0.000	0.000	0.000	0.000	0.000
176	B	183	ASP	-1	-0.921	-0.945	63.595	-0.009	-0.009	0.000	0.000	0.000
177	B	184	PHE	0	0.032	0.016	64.077	0.000	0.000	0.000	0.000	0.000
178	B	185	TYR	0	-0.045	-0.025	59.847	0.000	0.000	0.000	0.000	0.000
179	B	186	ASN	0	0.024	0.021	65.816	0.000	0.000	0.000	0.000	0.000
180	B	187	GLY	0	0.017	0.018	68.863	0.000	0.000	0.000	0.000	0.000
181	B	188	ILE	0	0.028	0.003	70.883	0.000	0.000	0.000	0.000	0.000
182	B	189	GLU	-1	-0.919	-0.962	74.505	-0.006	-0.006	0.000	0.000	0.000
183	B	190	ASN	0	-0.033	-0.020	72.568	0.000	0.000	0.000	0.000	0.000
184	B	191	THR	0	-0.028	-0.004	72.942	0.000	0.000	0.000	0.000	0.000
185	B	192	LEU	0	-0.052	-0.017	67.826	0.000	0.000	0.000	0.000	0.000
186	B	193	VAL	0	-0.078	-0.032	68.394	-0.001	-0.001	0.000	0.000	0.000
187	B	194	NME	0	-0.015	0.000	69.048	0.000	0.000	0.000	0.000	0.000
188	B	207	ACE	0	0.035	0.007	55.389	0.000	0.000	0.000	0.000	0.000
189	B	208	PRO	0	-0.035	0.001	55.998	0.000	0.000	0.000	0.000	0.000
190	B	209	THR	0	0.049	-0.004	55.910	0.001	0.001	0.000	0.000	0.000
191	B	210	LYS	1	0.946	0.991	57.809	0.011	0.011	0.000	0.000	0.000
192	B	211	LEU	0	-0.004	-0.003	53.730	0.001	0.001	0.000	0.000	0.000
193	B	212	PRO	0	-0.010	-0.020	51.783	-0.001	-0.001	0.000	0.000	0.000
194	B	213	ASP	-1	-0.794	-0.905	48.780	-0.022	-0.022	0.000	0.000	0.000
195	B	214	SER	0	-0.029	0.006	46.901	-0.001	-0.001	0.000	0.000	0.000
196	B	215	TYR	0	0.023	-0.020	46.642	0.000	0.000	0.000	0.000	0.000
197	B	216	MET	0	-0.017	-0.006	47.653	0.000	0.000	0.000	0.000	0.000
198	B	217	LYS	1	0.814	0.909	43.464	0.024	0.024	0.000	0.000	0.000
199	B	218	GLY	0	-0.002	-0.006	43.279	-0.001	-0.001	0.000	0.000	0.000
200	B	219	MET	0	-0.087	-0.025	43.433	0.001	0.001	0.000	0.000	0.000
201	B	220	ASP	-1	-0.768	-0.860	41.222	-0.021	-0.021	0.000	0.000	0.000
202	B	221	LEU	0	-0.061	-0.042	43.645	-0.001	-0.001	0.000	0.000	0.000
203	B	222	ILE	0	-0.011	-0.002	46.923	0.001	0.001	0.000	0.000	0.000
204	B	223	ILE	0	-0.009	-0.016	50.401	-0.001	-0.001	0.000	0.000	0.000
205	B	224	TYR	0	-0.040	-0.018	53.321	0.001	0.001	0.000	0.000	0.000
206	B	225	ARG	1	0.882	0.936	56.840	0.008	0.008	0.000	0.000	0.000
207	B	226	GLU	-1	-0.835	-0.899	59.830	-0.013	-0.013	0.000	0.000	0.000
208	B	227	VAL	0	-0.033	-0.036	62.897	0.000	0.000	0.000	0.000	0.000
209	B	228	VAL	0	-0.012	0.012	65.049	0.000	0.000	0.000	0.000	0.000
210	B	229	ASP	-1	-0.773	-0.868	67.570	-0.010	-0.010	0.000	0.000	0.000
211	B	230	GLY	0	0.003	0.005	69.087	0.000	0.000	0.000	0.000	0.000
212	B	231	ARG	1	0.774	0.875	64.559	0.011	0.011	0.000	0.000	0.000
213	B	232	PRO	0	-0.013	-0.010	62.752	0.000	0.000	0.000	0.000	0.000
214	B	233	GLN	0	0.026	0.013	60.272	0.000	0.000	0.000	0.000	0.000
215	B	234	TYR	0	0.051	0.010	55.901	0.000	0.000	0.000	0.000	0.000
216	B	235	ARG	1	0.869	0.927	55.303	0.015	0.015	0.000	0.000	0.000
217	B	236	ARG	1	0.997	0.997	44.427	0.023	0.023	0.000	0.000	0.000
218	B	237	ILE	0	-0.040	-0.023	51.367	0.000	0.000	0.000	0.000	0.000
219	B	238	NME	0	0.005	0.013	48.384	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:ACE )