FMO DATABASE

FMODB ID: GN9R1

Calculation Name: 3VJJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VJJ

Chain ID: B

ChEMBL ID:

UniProt ID: Q913E4

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3899932.967265
FMO2-HF: Nuclear repulsion	3788078.192497
FMO2-HF: Total energy	-111854.774768
FMO2-MP2: Total energy	-112184.603533

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:26:GLU)

Summations of interaction energy for fragment #1(B:26:GLU)

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.
34.447	35.934	-0.014	-0.688	-0.786	0.003

Interaction energy analysis for fragmet #1(B:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.940 / q_NPA : -0.975

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	28	ARG	1	0.855	0.925	3.819	-32.405	-31.073	-0.013	-0.666	-0.654	0.003
4	B	29	THR	0	-0.013	0.023	6.575	-0.637	-0.637	0.000	0.000	0.000	0.000
5	B	30	PHE	0	0.106	0.060	10.193	-0.408	-0.408	0.000	0.000	0.000	0.000
6	B	31	GLY	0	0.014	-0.001	12.471	-1.132	-1.132	0.000	0.000	0.000	0.000
7	B	32	SER	0	-0.109	-0.053	10.347	-0.344	-0.344	0.000	0.000	0.000	0.000
8	B	33	TYR	0	0.021	0.007	11.738	0.757	0.757	0.000	0.000	0.000	0.000
9	B	34	LYS	1	0.893	0.925	5.431	-28.913	-28.913	0.000	0.000	0.000	0.000
10	B	35	ILE	0	-0.006	0.000	11.002	-0.675	-0.675	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.936	-0.961	10.984	21.196	21.196	0.000	0.000	0.000	0.000
12	B	37	GLU	-1	-0.838	-0.919	13.994	12.710	12.710	0.000	0.000	0.000	0.000
13	B	38	LEU	0	0.003	0.000	16.944	0.174	0.174	0.000	0.000	0.000	0.000
14	B	39	THR	0	-0.024	-0.026	19.029	-0.612	-0.612	0.000	0.000	0.000	0.000
15	B	40	ILE	0	-0.038	-0.019	22.186	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	41	LYS	1	1.010	0.913	25.171	-9.466	-9.466	0.000	0.000	0.000	0.000
17	B	42	ASN	0	0.033	0.048	25.362	0.119	0.119	0.000	0.000	0.000	0.000
18	B	63	THR	0	-0.083	0.018	26.791	-0.022	-0.022	0.000	0.000	0.000	0.000
19	B	64	LYS	1	0.930	0.962	21.194	-12.509	-12.509	0.000	0.000	0.000	0.000
20	B	65	LYS	1	0.915	0.972	22.071	-11.311	-11.311	0.000	0.000	0.000	0.000
21	B	66	ILE	0	0.061	0.009	17.878	0.202	0.202	0.000	0.000	0.000	0.000
22	B	67	PRO	0	-0.045	0.004	15.387	-0.310	-0.310	0.000	0.000	0.000	0.000
23	B	68	LEU	0	0.029	0.018	15.074	0.502	0.502	0.000	0.000	0.000	0.000
24	B	69	LEU	0	-0.019	-0.027	11.497	0.230	0.230	0.000	0.000	0.000	0.000
25	B	70	ASP	-1	-0.849	-0.923	9.651	25.282	25.282	0.000	0.000	0.000	0.000
26	B	71	ASP	-1	-0.752	-0.867	12.161	16.291	16.291	0.000	0.000	0.000	0.000
27	B	72	GLY	0	-0.030	0.023	11.404	0.117	0.117	0.000	0.000	0.000	0.000
28	B	73	ILE	0	0.009	-0.027	12.015	0.546	0.546	0.000	0.000	0.000	0.000
29	B	74	PHE	0	-0.008	-0.006	12.916	-0.166	-0.166	0.000	0.000	0.000	0.000
30	B	75	GLU	-1	-0.879	-0.954	7.097	33.697	33.697	0.000	0.000	0.000	0.000
31	B	76	LEU	0	0.009	0.017	11.841	0.092	0.092	0.000	0.000	0.000	0.000
32	B	77	LEU	0	-0.045	-0.039	13.801	-0.682	-0.682	0.000	0.000	0.000	0.000
33	B	78	ASN	0	0.035	0.027	12.917	-1.264	-1.264	0.000	0.000	0.000	0.000
34	B	79	TYR	0	-0.009	0.015	7.555	1.349	1.349	0.000	0.000	0.000	0.000
35	B	80	LEU	0	-0.028	-0.019	14.090	-0.612	-0.612	0.000	0.000	0.000	0.000
36	B	81	ILE	0	0.017	0.007	17.509	-0.645	-0.645	0.000	0.000	0.000	0.000
37	B	82	ASP	-1	-0.903	-0.955	14.762	19.506	19.506	0.000	0.000	0.000	0.000
38	B	83	GLY	0	-0.057	-0.017	17.476	-0.051	-0.051	0.000	0.000	0.000	0.000
39	B	84	THR	0	-0.106	-0.032	13.030	0.768	0.768	0.000	0.000	0.000	0.000
40	B	85	ASN	0	0.054	0.006	14.987	-0.991	-0.991	0.000	0.000	0.000	0.000
41	B	86	PHE	0	0.017	0.002	12.724	2.002	2.002	0.000	0.000	0.000	0.000
42	B	87	ASP	-1	-0.922	-0.953	11.148	24.478	24.478	0.000	0.000	0.000	0.000
43	B	88	LYS	1	0.918	0.955	10.092	-19.905	-19.905	0.000	0.000	0.000	0.000
44	B	89	THR	0	0.001	-0.008	8.224	2.186	2.186	0.000	0.000	0.000	0.000
45	B	90	CYS	0	0.056	0.011	4.202	0.217	0.372	-0.001	-0.022	-0.132	0.000
46	B	91	TYR	0	-0.061	-0.030	5.610	-0.748	-0.748	0.000	0.000	0.000	0.000
47	B	92	CYS	0	-0.004	0.015	7.014	-2.266	-2.266	0.000	0.000	0.000	0.000
48	B	93	GLY	0	0.033	0.014	8.635	2.293	2.293	0.000	0.000	0.000	0.000
49	B	94	PHE	0	-0.043	-0.036	6.685	0.285	0.285	0.000	0.000	0.000	0.000
50	B	95	ASN	0	-0.019	-0.032	11.782	-1.234	-1.234	0.000	0.000	0.000	0.000
51	B	96	TYR	0	-0.028	0.000	10.974	-0.925	-0.925	0.000	0.000	0.000	0.000
52	B	97	SER	0	0.104	0.039	16.976	0.158	0.158	0.000	0.000	0.000	0.000
53	B	98	HIS	0	-0.036	0.003	19.439	-1.086	-1.086	0.000	0.000	0.000	0.000
54	B	99	LEU	0	-0.064	-0.052	16.846	-0.582	-0.582	0.000	0.000	0.000	0.000
55	B	100	PRO	0	0.005	-0.001	20.270	0.580	0.580	0.000	0.000	0.000	0.000
56	B	101	ASN	0	0.007	-0.010	20.789	-0.211	-0.211	0.000	0.000	0.000	0.000
57	B	102	LEU	0	0.080	0.041	14.484	-0.315	-0.315	0.000	0.000	0.000	0.000
58	B	103	GLU	-1	-0.902	-0.951	15.654	19.291	19.291	0.000	0.000	0.000	0.000
59	B	104	ARG	1	0.899	0.944	17.494	-12.315	-12.315	0.000	0.000	0.000	0.000
60	B	105	ASP	-1	-0.813	-0.920	20.945	12.870	12.870	0.000	0.000	0.000	0.000
61	B	106	PHE	0	-0.011	-0.002	13.811	-0.201	-0.201	0.000	0.000	0.000	0.000
62	B	107	ASN	0	0.062	0.016	17.122	0.629	0.629	0.000	0.000	0.000	0.000
63	B	108	VAL	0	0.030	0.028	19.209	-0.140	-0.140	0.000	0.000	0.000	0.000
64	B	109	ALA	0	-0.006	-0.012	20.562	-0.260	-0.260	0.000	0.000	0.000	0.000
65	B	110	SER	0	-0.059	-0.034	17.132	-0.356	-0.356	0.000	0.000	0.000	0.000
66	B	111	ILE	0	0.042	0.017	19.750	-0.048	-0.048	0.000	0.000	0.000	0.000
67	B	112	TYR	0	0.048	0.037	22.493	-0.266	-0.266	0.000	0.000	0.000	0.000
68	B	113	VAL	0	-0.079	-0.017	20.106	-0.353	-0.353	0.000	0.000	0.000	0.000
69	B	114	ARG	1	0.963	0.982	20.819	-15.193	-15.193	0.000	0.000	0.000	0.000
70	B	115	GLU	-1	-0.894	-0.948	22.763	11.242	11.242	0.000	0.000	0.000	0.000
71	B	116	ASN	0	-0.033	-0.017	26.195	-0.530	-0.530	0.000	0.000	0.000	0.000
72	B	117	PHE	0	-0.021	-0.020	22.910	-0.244	-0.244	0.000	0.000	0.000	0.000
73	B	118	GLU	-1	-0.894	-0.953	25.245	12.260	12.260	0.000	0.000	0.000	0.000
74	B	119	LEU	0	0.020	0.003	27.679	-0.360	-0.360	0.000	0.000	0.000	0.000
75	B	120	CYS	0	-0.106	-0.054	28.838	-0.418	-0.418	0.000	0.000	0.000	0.000
76	B	121	THR	0	-0.103	-0.060	26.779	-0.168	-0.168	0.000	0.000	0.000	0.000
77	B	122	GLU	-1	-0.877	-0.918	30.174	9.183	9.183	0.000	0.000	0.000	0.000
78	B	123	ASN	0	-0.096	-0.035	32.738	-0.246	-0.246	0.000	0.000	0.000	0.000
79	B	124	LEU	0	-0.125	-0.079	32.477	-0.300	-0.300	0.000	0.000	0.000	0.000
80	B	125	ASP	-1	-0.938	-0.965	32.519	9.770	9.770	0.000	0.000	0.000	0.000
81	B	126	LEU	0	0.019	0.020	28.468	0.303	0.303	0.000	0.000	0.000	0.000
82	B	127	LYS	1	0.795	0.899	25.205	-12.368	-12.368	0.000	0.000	0.000	0.000
83	B	128	ASP	-1	-0.889	-0.944	23.534	12.534	12.534	0.000	0.000	0.000	0.000
84	B	164	GLU	-1	-0.906	-0.932	19.925	15.291	15.291	0.000	0.000	0.000	0.000
85	B	165	LYS	1	0.869	0.920	19.430	-12.074	-12.074	0.000	0.000	0.000	0.000
86	B	166	GLU	-1	-0.897	-0.939	14.852	19.778	19.778	0.000	0.000	0.000	0.000
87	B	167	GLU	-1	-1.103	-1.073	18.005	12.835	12.835	0.000	0.000	0.000	0.000
88	B	168	ASN	0	0.078	0.065	18.534	-0.235	-0.235	0.000	0.000	0.000	0.000
89	B	169	SER	0	-0.017	-0.039	21.372	-0.215	-0.215	0.000	0.000	0.000	0.000
90	B	170	LYS	1	0.819	0.897	20.907	-13.447	-13.447	0.000	0.000	0.000	0.000
91	B	171	PRO	0	-0.011	0.016	25.649	-0.160	-0.160	0.000	0.000	0.000	0.000
92	B	172	VAL	0	-0.009	0.024	27.665	0.275	0.275	0.000	0.000	0.000	0.000
93	B	173	THR	0	0.028	-0.028	30.222	-0.296	-0.296	0.000	0.000	0.000	0.000
94	B	174	PRO	0	0.018	0.025	29.924	0.257	0.257	0.000	0.000	0.000	0.000
95	B	175	LYN	0	-0.004	0.023	22.593	0.681	0.681	0.000	0.000	0.000	0.000
96	B	176	VAL	0	0.019	0.020	26.557	0.288	0.288	0.000	0.000	0.000	0.000
97	B	177	VAL	0	-0.019	-0.027	22.757	0.113	0.113	0.000	0.000	0.000	0.000
98	B	178	THR	0	-0.015	-0.024	24.629	-0.455	-0.455	0.000	0.000	0.000	0.000
99	B	179	PRO	0	0.046	0.049	22.357	0.052	0.052	0.000	0.000	0.000	0.000
100	B	180	LYS	1	0.911	0.929	23.680	-11.584	-11.584	0.000	0.000	0.000	0.000
101	B	181	GLU	-1	-0.804	-0.911	23.899	13.371	13.371	0.000	0.000	0.000	0.000
102	B	182	GLU	-1	-0.897	-0.948	22.759	12.939	12.939	0.000	0.000	0.000	0.000
103	B	183	LYS	1	0.837	0.901	26.250	-9.875	-9.875	0.000	0.000	0.000	0.000
104	B	184	LYS	1	0.944	0.974	29.302	-10.711	-10.711	0.000	0.000	0.000	0.000
105	B	185	THR	0	-0.009	-0.016	28.446	0.305	0.305	0.000	0.000	0.000	0.000
106	B	186	VAL	0	0.057	0.055	25.970	-0.356	-0.356	0.000	0.000	0.000	0.000
107	B	187	GLU	-1	-1.005	-1.002	27.644	9.935	9.935	0.000	0.000	0.000	0.000
108	B	188	MET	0	0.036	0.044	24.959	-0.065	-0.065	0.000	0.000	0.000	0.000
109	B	189	SER	0	0.012	-0.026	27.139	0.237	0.237	0.000	0.000	0.000	0.000
110	B	190	LEU	0	-0.006	0.014	23.057	-0.067	-0.067	0.000	0.000	0.000	0.000
111	B	191	LEU	0	-0.037	-0.019	25.986	-0.190	-0.190	0.000	0.000	0.000	0.000
112	B	192	PRO	0	0.058	0.036	29.703	-0.202	-0.202	0.000	0.000	0.000	0.000
113	B	193	ILE	0	-0.027	0.001	32.197	-0.317	-0.317	0.000	0.000	0.000	0.000
114	B	194	LEU	0	-0.103	-0.038	30.537	-0.240	-0.240	0.000	0.000	0.000	0.000
115	B	195	ASN	0	-0.048	-0.037	34.524	0.019	0.019	0.000	0.000	0.000	0.000
116	B	196	ARG	1	0.950	0.971	35.022	-8.453	-8.453	0.000	0.000	0.000	0.000
117	B	197	GLU	-1	-0.900	-0.958	38.388	7.798	7.798	0.000	0.000	0.000	0.000
118	B	198	SER	0	-0.017	-0.021	37.158	0.015	0.015	0.000	0.000	0.000	0.000
119	B	199	GLU	-1	-0.915	-0.933	37.831	7.899	7.899	0.000	0.000	0.000	0.000
120	B	200	GLU	-1	-0.908	-0.947	38.214	7.589	7.589	0.000	0.000	0.000	0.000
121	B	201	SER	0	-0.070	-0.047	34.520	0.178	0.178	0.000	0.000	0.000	0.000
122	B	202	LEU	0	-0.051	-0.020	35.793	0.182	0.182	0.000	0.000	0.000	0.000
123	B	203	SER	0	0.022	0.026	35.055	-0.045	-0.045	0.000	0.000	0.000	0.000
124	B	204	SER	0	0.038	-0.010	34.987	0.077	0.077	0.000	0.000	0.000	0.000
125	B	205	GLU	-1	-0.872	-0.927	31.510	9.650	9.650	0.000	0.000	0.000	0.000
126	B	206	ILE	0	0.000	0.002	30.254	0.471	0.471	0.000	0.000	0.000	0.000
127	B	207	LEU	0	-0.014	-0.016	30.348	0.284	0.284	0.000	0.000	0.000	0.000
128	B	208	GLU	-1	-0.981	-0.971	28.166	10.902	10.902	0.000	0.000	0.000	0.000
129	B	209	GLY	0	0.055	0.006	26.233	0.438	0.438	0.000	0.000	0.000	0.000
130	B	210	GLU	-1	-0.859	-0.955	25.842	10.348	10.348	0.000	0.000	0.000	0.000
131	B	211	ALA	0	-0.004	-0.009	26.925	0.305	0.305	0.000	0.000	0.000	0.000
132	B	212	ALA	0	0.013	0.030	23.397	0.262	0.262	0.000	0.000	0.000	0.000
133	B	213	VAL	0	0.003	-0.005	22.268	0.611	0.611	0.000	0.000	0.000	0.000
134	B	214	VAL	0	0.006	0.005	22.870	0.329	0.329	0.000	0.000	0.000	0.000
135	B	215	ASN	0	-0.028	-0.021	23.490	-0.154	-0.154	0.000	0.000	0.000	0.000
136	B	216	VAL	0	0.035	0.012	18.544	0.364	0.364	0.000	0.000	0.000	0.000
137	B	217	PHE	0	0.028	0.011	19.522	0.554	0.554	0.000	0.000	0.000	0.000
138	B	218	LYS	1	0.919	0.952	21.196	-10.830	-10.830	0.000	0.000	0.000	0.000
139	B	219	MET	0	-0.058	-0.018	18.816	0.325	0.325	0.000	0.000	0.000	0.000
140	B	220	TYR	0	-0.011	0.039	13.201	0.996	0.996	0.000	0.000	0.000	0.000
141	B	221	ILE	0	0.000	0.005	17.966	0.239	0.239	0.000	0.000	0.000	0.000
142	B	222	LYS	1	0.928	0.959	20.136	-12.570	-12.570	0.000	0.000	0.000	0.000
143	B	223	GLY	0	0.033	0.022	16.356	-0.020	-0.020	0.000	0.000	0.000	0.000
144	B	224	PHE	0	0.011	-0.011	16.561	-0.017	-0.017	0.000	0.000	0.000	0.000
145	B	225	LEU	0	-0.052	-0.027	17.496	-0.208	-0.208	0.000	0.000	0.000	0.000
146	B	226	MET	0	-0.034	-0.022	18.151	-0.473	-0.473	0.000	0.000	0.000	0.000
147	B	227	TYR	0	-0.011	0.001	12.054	0.591	0.591	0.000	0.000	0.000	0.000
148	B	228	LEU	0	0.049	0.010	17.123	0.008	0.008	0.000	0.000	0.000	0.000
149	B	229	GLY	0	-0.093	-0.050	19.161	-0.281	-0.281	0.000	0.000	0.000	0.000
150	B	230	GLU	-1	-0.930	-0.961	18.284	13.047	13.047	0.000	0.000	0.000	0.000
151	B	231	ASN	0	-0.056	-0.016	14.821	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	232	PRO	0	-0.033	-0.045	18.062	0.125	0.125	0.000	0.000	0.000	0.000
153	B	233	ASN	0	0.043	0.030	16.575	-0.247	-0.247	0.000	0.000	0.000	0.000
154	B	234	SER	0	0.030	0.013	19.846	-0.242	-0.242	0.000	0.000	0.000	0.000
155	B	235	TYR	0	-0.046	-0.048	19.291	-0.684	-0.684	0.000	0.000	0.000	0.000
156	B	236	ASP	-1	-0.776	-0.876	20.238	13.165	13.165	0.000	0.000	0.000	0.000
157	B	237	ARG	1	0.985	0.990	22.405	-10.247	-10.247	0.000	0.000	0.000	0.000
158	B	238	GLN	0	-0.132	-0.075	23.537	-0.281	-0.281	0.000	0.000	0.000	0.000
159	B	239	LEU	0	-0.009	0.012	18.610	0.140	0.140	0.000	0.000	0.000	0.000
160	B	240	ASN	0	0.025	0.033	22.704	0.040	0.040	0.000	0.000	0.000	0.000
161	B	241	ILE	0	-0.015	0.010	21.976	0.607	0.607	0.000	0.000	0.000	0.000
162	B	242	GLU	-1	-0.912	-0.942	23.243	10.837	10.837	0.000	0.000	0.000	0.000
163	B	243	LYS	1	0.825	0.905	17.609	-15.351	-15.351	0.000	0.000	0.000	0.000
164	B	244	TYR	0	0.038	0.016	16.657	0.674	0.674	0.000	0.000	0.000	0.000
165	B	245	ARG	1	0.874	0.928	21.912	-9.774	-9.774	0.000	0.000	0.000	0.000
166	B	246	PRO	0	-0.009	0.003	23.631	-0.201	-0.201	0.000	0.000	0.000	0.000
167	B	247	LEU	0	0.057	0.034	19.098	-0.230	-0.230	0.000	0.000	0.000	0.000
168	B	248	LEU	0	-0.009	0.019	23.849	-0.286	-0.286	0.000	0.000	0.000	0.000
169	B	249	ILE	0	0.023	-0.002	26.266	-0.350	-0.350	0.000	0.000	0.000	0.000
170	B	250	SER	0	0.010	0.001	26.492	-0.210	-0.210	0.000	0.000	0.000	0.000
171	B	251	ILE	0	-0.040	-0.011	23.773	-0.217	-0.217	0.000	0.000	0.000	0.000
172	B	252	ILE	0	-0.041	-0.017	28.143	-0.270	-0.270	0.000	0.000	0.000	0.000
173	B	253	GLY	0	0.018	0.004	31.522	-0.316	-0.316	0.000	0.000	0.000	0.000
174	B	254	TYR	0	0.035	0.003	30.514	-0.263	-0.263	0.000	0.000	0.000	0.000
175	B	255	GLU	-1	-0.880	-0.958	30.634	9.651	9.651	0.000	0.000	0.000	0.000
176	B	256	HIS	0	-0.006	0.005	33.511	-0.167	-0.167	0.000	0.000	0.000	0.000
177	B	257	LEU	0	0.006	0.018	35.800	-0.250	-0.250	0.000	0.000	0.000	0.000
178	B	258	ILE	0	-0.042	-0.008	33.588	-0.200	-0.200	0.000	0.000	0.000	0.000
179	B	259	GLY	0	0.025	0.008	36.896	-0.070	-0.070	0.000	0.000	0.000	0.000
180	B	260	THR	0	-0.048	-0.037	38.653	-0.230	-0.230	0.000	0.000	0.000	0.000
181	B	261	ARG	1	0.890	0.948	40.881	-7.488	-7.488	0.000	0.000	0.000	0.000
182	B	262	VAL	0	0.057	0.031	38.253	0.076	0.076	0.000	0.000	0.000	0.000
183	B	263	PRO	0	-0.068	-0.036	36.970	-0.025	-0.025	0.000	0.000	0.000	0.000
184	B	264	ASN	0	0.027	0.003	39.922	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	265	LYS	1	0.896	0.962	33.136	-9.133	-9.133	0.000	0.000	0.000	0.000
186	B	266	GLU	-1	-0.881	-0.936	38.626	7.641	7.641	0.000	0.000	0.000	0.000
187	B	267	VAL	0	-0.015	0.003	34.472	0.215	0.215	0.000	0.000	0.000	0.000
188	B	268	ASN	0	-0.001	-0.013	30.457	-0.026	-0.026	0.000	0.000	0.000	0.000
189	B	269	HIS	0	0.031	0.002	32.415	0.085	0.085	0.000	0.000	0.000	0.000
190	B	270	ILE	0	0.038	0.026	27.628	0.009	0.009	0.000	0.000	0.000	0.000
191	B	271	PHE	0	0.017	-0.002	24.636	0.182	0.182	0.000	0.000	0.000	0.000
192	B	272	TYR	0	0.036	-0.001	29.035	-0.082	-0.082	0.000	0.000	0.000	0.000
193	B	273	GLN	0	-0.004	0.004	31.136	-0.027	-0.027	0.000	0.000	0.000	0.000
194	B	274	LEU	0	-0.013	-0.022	25.292	-0.022	-0.022	0.000	0.000	0.000	0.000
195	B	275	ALA	0	0.013	0.026	28.076	0.155	0.155	0.000	0.000	0.000	0.000
196	B	276	THR	0	-0.071	0.001	29.616	-0.194	-0.194	0.000	0.000	0.000	0.000
197	B	277	PHE	0	-0.050	-0.027	31.124	-0.264	-0.264	0.000	0.000	0.000	0.000
198	B	278	ASP	-1	-0.823	-0.913	27.057	10.212	10.212	0.000	0.000	0.000	0.000
199	B	279	ASN	0	0.021	-0.022	26.665	0.470	0.470	0.000	0.000	0.000	0.000
200	B	280	TYR	0	-0.040	-0.012	26.690	-0.062	-0.062	0.000	0.000	0.000	0.000
201	B	281	PRO	0	0.036	0.012	25.816	0.423	0.423	0.000	0.000	0.000	0.000
202	B	282	PHE	0	0.021	-0.009	17.841	-0.015	-0.015	0.000	0.000	0.000	0.000
203	B	283	ASP	-1	-0.860	-0.934	23.561	10.544	10.544	0.000	0.000	0.000	0.000
204	B	284	LEU	0	0.001	-0.007	25.700	-0.161	-0.161	0.000	0.000	0.000	0.000
205	B	285	LEU	0	0.004	-0.001	23.541	-0.250	-0.250	0.000	0.000	0.000	0.000
206	B	286	ARG	1	0.790	0.906	20.658	-12.850	-12.850	0.000	0.000	0.000	0.000
207	B	287	PHE	0	-0.072	-0.029	25.833	-0.154	-0.154	0.000	0.000	0.000	0.000
208	B	288	GLN	0	0.052	0.006	29.356	-0.169	-0.169	0.000	0.000	0.000	0.000
209	B	289	LEU	0	-0.072	-0.013	25.797	-0.134	-0.134	0.000	0.000	0.000	0.000
210	B	290	SER	0	-0.043	0.005	29.517	-0.113	-0.113	0.000	0.000	0.000	0.000
211	B	291	SER	0	0.013	-0.008	31.572	-0.016	-0.016	0.000	0.000	0.000	0.000
212	B	292	LEU	0	0.013	0.006	30.473	-0.137	-0.137	0.000	0.000	0.000	0.000
213	B	293	ILE	0	-0.042	-0.021	34.656	-0.098	-0.098	0.000	0.000	0.000	0.000
214	B	294	SER	0	0.005	-0.002	36.925	0.160	0.160	0.000	0.000	0.000	0.000
215	B	295	THR	0	-0.021	-0.011	38.330	-0.095	-0.095	0.000	0.000	0.000	0.000
216	B	296	PRO	0	0.034	0.022	39.846	-0.160	-0.160	0.000	0.000	0.000	0.000
217	B	297	ALA	0	0.059	0.023	43.225	0.038	0.038	0.000	0.000	0.000	0.000
218	B	298	LEU	0	0.038	0.015	46.073	0.023	0.023	0.000	0.000	0.000	0.000
219	B	299	ILE	0	0.008	-0.012	40.582	-0.023	-0.023	0.000	0.000	0.000	0.000
220	B	300	ARG	1	0.973	0.989	40.445	-7.362	-7.362	0.000	0.000	0.000	0.000
221	B	301	GLU	-1	-0.944	-0.962	43.880	6.221	6.221	0.000	0.000	0.000	0.000
222	B	302	LYS	1	0.868	0.928	44.982	-6.582	-6.582	0.000	0.000	0.000	0.000
223	B	303	ILE	0	-0.030	-0.003	40.040	0.028	0.028	0.000	0.000	0.000	0.000
224	B	304	ALA	0	-0.008	0.015	43.223	0.073	0.073	0.000	0.000	0.000	0.000
225	B	305	LYS	1	0.886	0.946	45.612	-5.946	-5.946	0.000	0.000	0.000	0.000
226	B	306	GLU	-1	-0.950	-0.974	45.429	6.337	6.337	0.000	0.000	0.000	0.000
227	B	307	GLY	0	0.087	0.042	42.047	0.078	0.078	0.000	0.000	0.000	0.000
228	B	308	LEU	0	0.016	-0.012	35.020	-0.050	-0.050	0.000	0.000	0.000	0.000
229	B	309	PHE	0	-0.011	-0.021	33.549	0.152	0.152	0.000	0.000	0.000	0.000
230	B	310	LYS	1	0.846	0.947	39.179	-6.977	-6.977	0.000	0.000	0.000	0.000
231	B	311	ILE	0	0.027	0.009	39.716	0.154	0.154	0.000	0.000	0.000	0.000
232	B	312	ILE	0	0.023	0.010	41.383	-0.219	-0.219	0.000	0.000	0.000	0.000
233	B	313	THR	0	-0.006	0.001	42.179	0.144	0.144	0.000	0.000	0.000	0.000
234	B	324	THR	0	-0.053	-0.027	37.336	0.070	0.070	0.000	0.000	0.000	0.000
235	B	325	VAL	0	0.039	0.023	34.772	-0.211	-0.211	0.000	0.000	0.000	0.000
236	B	326	LEU	0	-0.038	-0.017	36.614	0.137	0.137	0.000	0.000	0.000	0.000
237	B	327	PHE	0	0.051	0.024	33.145	-0.035	-0.035	0.000	0.000	0.000	0.000
238	B	328	ARG	1	0.887	0.939	36.644	-7.300	-7.300	0.000	0.000	0.000	0.000
239	B	329	GLY	0	-0.106	-0.001	37.407	0.110	0.110	0.000	0.000	0.000	0.000
240	B	330	ILE	0	0.084	0.007	35.675	0.092	0.092	0.000	0.000	0.000	0.000
241	B	331	ASN	0	0.019	-0.009	37.748	-0.194	-0.194	0.000	0.000	0.000	0.000
242	B	332	GLY	0	0.054	0.022	39.830	-0.165	-0.165	0.000	0.000	0.000	0.000
243	B	333	SER	0	-0.085	-0.028	37.774	-0.081	-0.081	0.000	0.000	0.000	0.000
244	B	334	GLU	-1	-0.779	-0.919	39.313	7.089	7.089	0.000	0.000	0.000	0.000
245	B	335	SER	0	-0.031	-0.005	34.632	0.033	0.033	0.000	0.000	0.000	0.000
246	B	336	PHE	0	0.024	0.008	33.446	0.072	0.072	0.000	0.000	0.000	0.000
247	B	337	LEU	0	-0.017	0.000	31.273	0.200	0.200	0.000	0.000	0.000	0.000
248	B	338	ASN	0	-0.001	-0.005	28.907	-0.232	-0.232	0.000	0.000	0.000	0.000
249	B	339	ILE	0	0.038	0.034	27.280	0.231	0.231	0.000	0.000	0.000	0.000
250	B	340	LYS	1	0.886	0.948	23.618	-11.242	-11.242	0.000	0.000	0.000	0.000
251	B	341	ARG	1	0.989	0.989	22.727	-10.796	-10.796	0.000	0.000	0.000	0.000
252	B	342	TYR	0	-0.093	-0.044	17.518	-0.146	-0.146	0.000	0.000	0.000	0.000
253	B	343	ARG	1	1.039	1.014	17.151	-13.433	-13.433	0.000	0.000	0.000	0.000
254	B	344	LYS	1	0.996	1.009	7.619	-27.114	-27.114	0.000	0.000	0.000	0.000
255	B	345	PHE	0	0.004	0.008	12.637	-0.640	-0.640	0.000	0.000	0.000	0.000
256	B	346	LYS	1	0.990	0.988	7.187	-26.789	-26.789	0.000	0.000	0.000	0.000
257	B	347	THR	0	0.028	0.027	10.065	-1.232	-1.232	0.000	0.000	0.000	0.000
258	B	348	ARG	1	0.936	0.952	10.968	-14.273	-14.273	0.000	0.000	0.000	0.000
259	B	349	ILE	0	0.028	0.009	8.991	0.237	0.237	0.000	0.000	0.000	0.000
260	B	350	VAL	0	0.013	0.017	9.815	-1.701	-1.701	0.000	0.000	0.000	0.000
261	B	351	GLY	0	0.010	0.014	10.611	1.049	1.049	0.000	0.000	0.000	0.000
262	B	352	ASN	0	0.002	-0.006	9.641	0.078	0.078	0.000	0.000	0.000	0.000
263	B	353	VAL	0	0.038	-0.001	11.459	-1.217	-1.217	0.000	0.000	0.000	0.000
264	B	354	ASP	-1	-0.905	-0.939	9.664	25.071	25.071	0.000	0.000	0.000	0.000
265	B	355	CYS	0	-0.066	-0.036	13.125	-0.892	-0.892	0.000	0.000	0.000	0.000
266	B	356	VAL	0	-0.046	-0.009	15.709	-0.942	-0.942	0.000	0.000	0.000	0.000
267	B	357	ILE	0	0.011	-0.001	18.726	-0.196	-0.196	0.000	0.000	0.000	0.000
268	B	358	LYS	1	0.953	0.975	18.588	-15.171	-15.171	0.000	0.000	0.000	0.000
269	B	359	SER	0	-0.008	-0.007	23.359	-0.330	-0.330	0.000	0.000	0.000	0.000
270	B	360	ASP	-1	-0.908	-0.946	27.102	10.051	10.051	0.000	0.000	0.000	0.000
271	B	361	PHE	0	0.020	-0.023	28.298	-0.263	-0.263	0.000	0.000	0.000	0.000
272	B	362	SER	0	-0.035	-0.004	31.545	-0.328	-0.328	0.000	0.000	0.000	0.000
273	B	363	SER	0	-0.013	0.000	33.798	-0.268	-0.268	0.000	0.000	0.000	0.000
274	B	364	LEU	0	-0.020	0.007	34.720	-0.276	-0.276	0.000	0.000	0.000	0.000
275	B	365	LYS	1	0.939	0.959	37.723	-7.042	-7.042	0.000	0.000	0.000	0.000
276	B	366	LEU	0	-0.009	-0.013	36.191	-0.037	-0.037	0.000	0.000	0.000	0.000
277	B	367	ASP	-1	-0.956	-0.957	40.889	6.823	6.823	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:GLU)