FMO DATABASE

FMODB ID: N158Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3905292.383811
FMO2-HF: Nuclear repulsion	3793430.925997
FMO2-HF: Total energy	-111861.457813
FMO2-MP2: Total energy	-112190.659614

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.
30.654	32.794	0.023	-1.192	-0.972	0.006

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 : -0.876 / q_NPA : -0.945

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	0.730	0.834	3.876	-38.217	-36.269	0.024	-1.152	-0.820	0.006
4	B	29	THR	0	0.036	0.039	6.695	-1.425	-1.425	0.000	0.000	0.000	0.000
5	B	30	PHE	0	0.035	0.017	10.361	-0.809	-0.809	0.000	0.000	0.000	0.000
6	B	31	GLY	0	0.003	0.000	12.529	-1.026	-1.026	0.000	0.000	0.000	0.000
7	B	32	SER	0	-0.107	-0.055	10.161	-0.192	-0.192	0.000	0.000	0.000	0.000
8	B	33	TYR	0	-0.002	0.001	10.705	0.952	0.952	0.000	0.000	0.000	0.000
9	B	34	LYS	1	0.883	0.933	4.988	-37.144	-37.144	0.000	0.000	0.000	0.000
10	B	35	ILE	0	-0.020	-0.001	10.902	-0.853	-0.853	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.917	-0.949	10.662	22.468	22.468	0.000	0.000	0.000	0.000
12	B	37	GLU	-1	-0.780	-0.873	14.005	12.961	12.961	0.000	0.000	0.000	0.000
13	B	38	LEU	0	-0.011	-0.005	17.148	0.191	0.191	0.000	0.000	0.000	0.000
14	B	39	THR	0	0.009	0.008	19.475	-0.533	-0.533	0.000	0.000	0.000	0.000
15	B	40	ILE	0	-0.044	-0.027	22.591	0.022	0.022	0.000	0.000	0.000	0.000
16	B	41	LYS	1	0.928	0.958	25.407	-9.497	-9.497	0.000	0.000	0.000	0.000
17	B	42	ASN	0	0.051	0.037	25.779	0.281	0.281	0.000	0.000	0.000	0.000
18	B	63	THR	0	-0.031	-0.019	27.392	0.001	0.001	0.000	0.000	0.000	0.000
19	B	64	LYS	1	0.901	0.933	20.994	-12.985	-12.985	0.000	0.000	0.000	0.000
20	B	65	LYS	1	0.921	0.959	22.008	-11.515	-11.515	0.000	0.000	0.000	0.000
21	B	66	ILE	0	0.066	0.024	18.442	0.263	0.263	0.000	0.000	0.000	0.000
22	B	67	PRO	0	-0.007	0.004	14.801	-0.348	-0.348	0.000	0.000	0.000	0.000
23	B	68	LEU	0	0.031	0.037	14.626	1.010	1.010	0.000	0.000	0.000	0.000
24	B	69	LEU	0	-0.046	-0.031	10.557	-0.451	-0.451	0.000	0.000	0.000	0.000
25	B	70	ASP	-1	-0.746	-0.862	7.838	27.876	27.876	0.000	0.000	0.000	0.000
26	B	71	ASP	-1	-0.731	-0.885	11.263	16.224	16.224	0.000	0.000	0.000	0.000
27	B	72	GLY	0	0.050	0.050	10.227	0.151	0.151	0.000	0.000	0.000	0.000
28	B	73	ILE	0	-0.024	0.002	10.944	0.472	0.472	0.000	0.000	0.000	0.000
29	B	74	PHE	0	0.020	0.004	11.278	-0.480	-0.480	0.000	0.000	0.000	0.000
30	B	75	GLU	-1	-0.731	-0.828	5.706	32.622	32.622	0.000	0.000	0.000	0.000
31	B	76	LEU	0	-0.013	0.007	10.195	0.008	0.008	0.000	0.000	0.000	0.000
32	B	77	LEU	0	-0.012	-0.024	12.571	-0.653	-0.653	0.000	0.000	0.000	0.000
33	B	78	ASN	0	-0.065	-0.035	11.788	-1.108	-1.108	0.000	0.000	0.000	0.000
34	B	79	TYR	0	0.028	-0.015	5.898	0.973	0.973	0.000	0.000	0.000	0.000
35	B	80	LEU	0	-0.024	0.013	12.800	-0.467	-0.467	0.000	0.000	0.000	0.000
36	B	81	ILE	0	0.023	0.022	16.404	-0.634	-0.634	0.000	0.000	0.000	0.000
37	B	82	ASP	-1	-0.871	-0.931	13.190	18.939	18.939	0.000	0.000	0.000	0.000
38	B	83	GLY	0	-0.007	0.007	16.397	-0.148	-0.148	0.000	0.000	0.000	0.000
39	B	84	THR	0	-0.120	-0.057	12.251	0.740	0.740	0.000	0.000	0.000	0.000
40	B	85	ASN	0	-0.009	-0.011	15.005	-1.302	-1.302	0.000	0.000	0.000	0.000
41	B	86	PHE	0	0.004	-0.015	12.993	2.044	2.044	0.000	0.000	0.000	0.000
42	B	87	ASP	-1	-0.864	-0.929	11.270	24.630	24.630	0.000	0.000	0.000	0.000
43	B	88	LYS	1	0.880	0.949	9.867	-18.447	-18.447	0.000	0.000	0.000	0.000
44	B	89	THR	0	0.001	0.008	8.071	0.259	0.259	0.000	0.000	0.000	0.000
45	B	90	CYS	0	-0.036	-0.026	4.175	1.821	2.013	-0.001	-0.040	-0.152	0.000
46	B	91	TYR	0	0.049	0.008	5.508	2.488	2.488	0.000	0.000	0.000	0.000
47	B	92	CYS	0	-0.003	0.033	7.147	-1.774	-1.774	0.000	0.000	0.000	0.000
48	B	93	GLY	0	0.063	0.027	8.145	3.137	3.137	0.000	0.000	0.000	0.000
49	B	94	PHE	0	0.008	-0.003	6.723	1.508	1.508	0.000	0.000	0.000	0.000
50	B	95	ASN	0	-0.050	-0.041	11.306	-1.629	-1.629	0.000	0.000	0.000	0.000
51	B	96	TYR	0	-0.028	-0.021	11.178	-1.814	-1.814	0.000	0.000	0.000	0.000
52	B	97	SER	0	0.055	0.021	16.632	0.013	0.013	0.000	0.000	0.000	0.000
53	B	98	HIS	0	0.011	0.027	19.263	-1.144	-1.144	0.000	0.000	0.000	0.000
54	B	99	LEU	0	-0.036	-0.020	17.049	-0.756	-0.756	0.000	0.000	0.000	0.000
55	B	100	PRO	0	0.049	0.008	20.232	0.684	0.684	0.000	0.000	0.000	0.000
56	B	101	ASN	0	-0.023	-0.019	21.206	-0.376	-0.376	0.000	0.000	0.000	0.000
57	B	102	LEU	0	0.047	0.025	14.963	-0.151	-0.151	0.000	0.000	0.000	0.000
58	B	103	GLU	-1	-0.905	-0.945	15.368	19.964	19.964	0.000	0.000	0.000	0.000
59	B	104	ARG	1	0.894	0.927	17.815	-12.547	-12.547	0.000	0.000	0.000	0.000
60	B	105	ASP	-1	-0.804	-0.877	21.108	13.016	13.016	0.000	0.000	0.000	0.000
61	B	106	PHE	0	0.004	-0.006	12.907	-0.114	-0.114	0.000	0.000	0.000	0.000
62	B	107	ASN	0	0.071	0.032	17.172	0.697	0.697	0.000	0.000	0.000	0.000
63	B	108	VAL	0	0.029	0.023	19.398	-0.217	-0.217	0.000	0.000	0.000	0.000
64	B	109	ALA	0	-0.013	-0.009	19.704	-0.387	-0.387	0.000	0.000	0.000	0.000
65	B	110	SER	0	-0.027	-0.048	16.556	-0.529	-0.529	0.000	0.000	0.000	0.000
66	B	111	ILE	0	-0.004	0.005	19.211	-0.131	-0.131	0.000	0.000	0.000	0.000
67	B	112	TYR	0	0.068	0.049	22.416	-0.212	-0.212	0.000	0.000	0.000	0.000
68	B	113	VAL	0	-0.061	-0.035	19.618	-0.423	-0.423	0.000	0.000	0.000	0.000
69	B	114	ARG	1	0.823	0.894	19.788	-14.145	-14.145	0.000	0.000	0.000	0.000
70	B	115	GLU	-1	-0.878	-0.952	22.183	11.113	11.113	0.000	0.000	0.000	0.000
71	B	116	ASN	0	-0.067	-0.035	25.039	-0.487	-0.487	0.000	0.000	0.000	0.000
72	B	117	PHE	0	0.028	-0.005	22.709	-0.275	-0.275	0.000	0.000	0.000	0.000
73	B	118	GLU	-1	-0.823	-0.890	24.049	12.259	12.259	0.000	0.000	0.000	0.000
74	B	119	LEU	0	0.022	0.027	26.792	-0.351	-0.351	0.000	0.000	0.000	0.000
75	B	120	CYS	0	-0.107	-0.056	27.438	-0.410	-0.410	0.000	0.000	0.000	0.000
76	B	121	THR	0	-0.070	-0.057	26.076	-0.123	-0.123	0.000	0.000	0.000	0.000
77	B	122	GLU	-1	-0.918	-0.950	29.246	9.076	9.076	0.000	0.000	0.000	0.000
78	B	123	ASN	0	-0.087	-0.039	31.758	-0.331	-0.331	0.000	0.000	0.000	0.000
79	B	124	LEU	0	-0.062	-0.034	30.616	-0.288	-0.288	0.000	0.000	0.000	0.000
80	B	125	ASP	-1	-0.852	-0.919	32.095	9.492	9.492	0.000	0.000	0.000	0.000
81	B	126	LEU	0	0.064	0.042	27.550	0.250	0.250	0.000	0.000	0.000	0.000
82	B	127	LYS	1	0.754	0.844	23.108	-12.411	-12.411	0.000	0.000	0.000	0.000
83	B	128	ASP	-1	-0.886	-0.916	23.140	12.545	12.545	0.000	0.000	0.000	0.000
84	B	164	GLU	-1	-0.875	-0.939	18.716	14.260	14.260	0.000	0.000	0.000	0.000
85	B	165	LYS	1	0.815	0.902	17.914	-11.982	-11.982	0.000	0.000	0.000	0.000
86	B	166	GLU	-1	-0.743	-0.859	12.123	19.716	19.716	0.000	0.000	0.000	0.000
87	B	167	GLU	-1	-0.912	-0.936	16.562	12.355	12.355	0.000	0.000	0.000	0.000
88	B	168	ASN	0	0.071	0.041	17.102	-0.743	-0.743	0.000	0.000	0.000	0.000
89	B	169	SER	0	-0.054	-0.031	19.792	-0.135	-0.135	0.000	0.000	0.000	0.000
90	B	170	LYS	1	0.870	0.934	20.366	-12.805	-12.805	0.000	0.000	0.000	0.000
91	B	171	PRO	0	0.004	0.005	23.871	-0.152	-0.152	0.000	0.000	0.000	0.000
92	B	172	VAL	0	-0.061	-0.002	26.210	0.222	0.222	0.000	0.000	0.000	0.000
93	B	173	THR	0	0.016	-0.011	28.632	-0.325	-0.325	0.000	0.000	0.000	0.000
94	B	174	PRO	0	0.035	0.021	28.692	0.333	0.333	0.000	0.000	0.000	0.000
95	B	175	LYN	0	0.013	0.033	20.273	0.321	0.321	0.000	0.000	0.000	0.000
96	B	176	VAL	0	0.037	0.029	24.386	0.484	0.484	0.000	0.000	0.000	0.000
97	B	177	VAL	0	-0.029	-0.018	21.114	0.226	0.226	0.000	0.000	0.000	0.000
98	B	178	THR	0	-0.007	-0.006	23.136	-0.312	-0.312	0.000	0.000	0.000	0.000
99	B	179	PRO	0	0.050	0.042	20.528	0.097	0.097	0.000	0.000	0.000	0.000
100	B	180	LYS	1	0.788	0.868	22.113	-10.992	-10.992	0.000	0.000	0.000	0.000
101	B	181	GLU	-1	-0.785	-0.886	23.019	11.922	11.922	0.000	0.000	0.000	0.000
102	B	182	GLU	-1	-0.832	-0.911	22.467	11.871	11.871	0.000	0.000	0.000	0.000
103	B	183	LYS	1	0.824	0.898	25.222	-9.370	-9.370	0.000	0.000	0.000	0.000
104	B	184	LYS	1	0.811	0.905	27.920	-10.363	-10.363	0.000	0.000	0.000	0.000
105	B	185	THR	0	-0.037	-0.025	27.422	0.225	0.225	0.000	0.000	0.000	0.000
106	B	186	VAL	0	0.059	0.045	24.921	-0.291	-0.291	0.000	0.000	0.000	0.000
107	B	187	GLU	-1	-0.929	-0.972	26.348	9.697	9.697	0.000	0.000	0.000	0.000
108	B	188	MET	0	0.040	0.040	22.962	-0.073	-0.073	0.000	0.000	0.000	0.000
109	B	189	SER	0	-0.007	-0.030	25.920	0.231	0.231	0.000	0.000	0.000	0.000
110	B	190	LEU	0	0.028	0.022	21.352	0.105	0.105	0.000	0.000	0.000	0.000
111	B	191	LEU	0	-0.044	-0.008	25.034	-0.270	-0.270	0.000	0.000	0.000	0.000
112	B	192	PRO	0	0.052	0.036	28.478	-0.201	-0.201	0.000	0.000	0.000	0.000
113	B	193	ILE	0	0.010	0.013	31.514	-0.327	-0.327	0.000	0.000	0.000	0.000
114	B	194	LEU	0	-0.082	-0.036	29.236	-0.198	-0.198	0.000	0.000	0.000	0.000
115	B	195	ASN	0	-0.065	-0.050	33.166	-0.093	-0.093	0.000	0.000	0.000	0.000
116	B	196	ARG	1	0.825	0.904	32.835	-8.550	-8.550	0.000	0.000	0.000	0.000
117	B	197	GLU	-1	-0.802	-0.898	36.758	7.994	7.994	0.000	0.000	0.000	0.000
118	B	198	SER	0	-0.020	-0.016	35.937	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	199	GLU	-1	-0.857	-0.904	36.694	7.882	7.882	0.000	0.000	0.000	0.000
120	B	200	GLU	-1	-0.909	-0.949	37.242	7.492	7.492	0.000	0.000	0.000	0.000
121	B	201	SER	0	-0.056	-0.048	33.613	0.151	0.151	0.000	0.000	0.000	0.000
122	B	202	LEU	0	-0.065	-0.020	34.941	0.207	0.207	0.000	0.000	0.000	0.000
123	B	203	SER	0	-0.024	-0.022	33.987	-0.017	-0.017	0.000	0.000	0.000	0.000
124	B	204	SER	0	0.003	-0.037	34.340	0.059	0.059	0.000	0.000	0.000	0.000
125	B	205	GLU	-1	-0.822	-0.862	30.961	9.297	9.297	0.000	0.000	0.000	0.000
126	B	206	ILE	0	0.020	0.010	29.742	0.483	0.483	0.000	0.000	0.000	0.000
127	B	207	LEU	0	0.009	0.004	29.575	0.315	0.315	0.000	0.000	0.000	0.000
128	B	208	GLU	-1	-0.974	-0.983	28.180	11.012	11.012	0.000	0.000	0.000	0.000
129	B	209	GLY	0	0.063	0.016	25.857	0.462	0.462	0.000	0.000	0.000	0.000
130	B	210	GLU	-1	-0.865	-0.959	25.248	10.279	10.279	0.000	0.000	0.000	0.000
131	B	211	ALA	0	-0.027	-0.013	26.391	0.268	0.268	0.000	0.000	0.000	0.000
132	B	212	ALA	0	0.009	0.018	23.153	0.345	0.345	0.000	0.000	0.000	0.000
133	B	213	VAL	0	0.007	-0.006	21.108	0.676	0.676	0.000	0.000	0.000	0.000
134	B	214	VAL	0	-0.004	0.002	21.863	0.383	0.383	0.000	0.000	0.000	0.000
135	B	215	ASN	0	-0.062	-0.042	23.369	-0.132	-0.132	0.000	0.000	0.000	0.000
136	B	216	VAL	0	0.036	0.015	17.777	0.444	0.444	0.000	0.000	0.000	0.000
137	B	217	PHE	0	0.029	0.008	18.605	0.635	0.635	0.000	0.000	0.000	0.000
138	B	218	LYS	1	0.857	0.923	20.268	-11.076	-11.076	0.000	0.000	0.000	0.000
139	B	219	MET	0	-0.057	-0.009	18.627	0.381	0.381	0.000	0.000	0.000	0.000
140	B	220	TYR	0	-0.007	-0.003	11.359	1.098	1.098	0.000	0.000	0.000	0.000
141	B	221	ILE	0	-0.021	-0.004	17.062	0.332	0.332	0.000	0.000	0.000	0.000
142	B	222	LYS	1	0.891	0.931	19.855	-13.403	-13.403	0.000	0.000	0.000	0.000
143	B	223	GLY	0	0.018	0.005	16.340	-0.027	-0.027	0.000	0.000	0.000	0.000
144	B	224	PHE	0	-0.012	-0.005	16.167	0.269	0.269	0.000	0.000	0.000	0.000
145	B	225	LEU	0	-0.037	-0.020	17.072	-0.107	-0.107	0.000	0.000	0.000	0.000
146	B	226	MET	0	-0.013	-0.004	18.355	-0.551	-0.551	0.000	0.000	0.000	0.000
147	B	227	TYR	0	-0.022	-0.010	11.518	0.300	0.300	0.000	0.000	0.000	0.000
148	B	228	LEU	0	0.008	0.002	16.745	0.028	0.028	0.000	0.000	0.000	0.000
149	B	229	GLY	0	-0.039	-0.011	19.254	-0.467	-0.467	0.000	0.000	0.000	0.000
150	B	230	GLU	-1	-0.916	-0.962	17.584	14.034	14.034	0.000	0.000	0.000	0.000
151	B	231	ASN	0	-0.101	-0.041	14.640	0.855	0.855	0.000	0.000	0.000	0.000
152	B	232	PRO	0	-0.022	-0.014	17.495	0.041	0.041	0.000	0.000	0.000	0.000
153	B	233	ASN	0	0.037	0.019	16.715	-0.120	-0.120	0.000	0.000	0.000	0.000
154	B	234	SER	0	0.014	0.005	19.941	-0.415	-0.415	0.000	0.000	0.000	0.000
155	B	235	TYR	0	-0.093	-0.081	19.560	-0.931	-0.931	0.000	0.000	0.000	0.000
156	B	236	ASP	-1	-0.717	-0.854	20.119	14.224	14.224	0.000	0.000	0.000	0.000
157	B	237	ARG	1	0.916	0.962	22.298	-10.655	-10.655	0.000	0.000	0.000	0.000
158	B	238	GLN	0	-0.101	-0.051	23.675	-0.607	-0.607	0.000	0.000	0.000	0.000
159	B	239	LEU	0	-0.014	0.008	18.261	0.161	0.161	0.000	0.000	0.000	0.000
160	B	240	ASN	0	-0.003	-0.009	21.991	0.069	0.069	0.000	0.000	0.000	0.000
161	B	241	ILE	0	0.022	0.018	21.110	0.646	0.646	0.000	0.000	0.000	0.000
162	B	242	GLU	-1	-0.815	-0.884	22.366	10.905	10.905	0.000	0.000	0.000	0.000
163	B	243	LYS	1	0.825	0.903	16.453	-15.395	-15.395	0.000	0.000	0.000	0.000
164	B	244	TYR	0	0.055	0.037	15.030	0.252	0.252	0.000	0.000	0.000	0.000
165	B	245	ARG	1	0.791	0.903	20.686	-9.940	-9.940	0.000	0.000	0.000	0.000
166	B	246	PRO	0	-0.001	-0.010	22.273	-0.276	-0.276	0.000	0.000	0.000	0.000
167	B	247	LEU	0	0.043	0.023	17.858	-0.141	-0.141	0.000	0.000	0.000	0.000
168	B	248	LEU	0	-0.011	-0.001	22.577	-0.271	-0.271	0.000	0.000	0.000	0.000
169	B	249	ILE	0	0.000	0.001	25.288	-0.340	-0.340	0.000	0.000	0.000	0.000
170	B	250	SER	0	0.044	0.014	25.328	-0.237	-0.237	0.000	0.000	0.000	0.000
171	B	251	ILE	0	-0.046	-0.006	22.747	-0.219	-0.219	0.000	0.000	0.000	0.000
172	B	252	ILE	0	-0.041	-0.025	27.105	-0.274	-0.274	0.000	0.000	0.000	0.000
173	B	253	GLY	0	0.016	0.009	30.281	-0.338	-0.338	0.000	0.000	0.000	0.000
174	B	254	TYR	0	0.060	0.025	29.418	-0.252	-0.252	0.000	0.000	0.000	0.000
175	B	255	GLU	-1	-0.846	-0.924	29.681	9.943	9.943	0.000	0.000	0.000	0.000
176	B	256	HIS	0	0.013	0.010	32.597	-0.102	-0.102	0.000	0.000	0.000	0.000
177	B	257	LEU	0	-0.001	0.033	34.923	-0.257	-0.257	0.000	0.000	0.000	0.000
178	B	258	ILE	0	0.013	0.007	32.911	-0.210	-0.210	0.000	0.000	0.000	0.000
179	B	259	GLY	0	-0.010	-0.007	36.020	-0.154	-0.154	0.000	0.000	0.000	0.000
180	B	260	THR	0	-0.065	-0.062	37.751	-0.237	-0.237	0.000	0.000	0.000	0.000
181	B	261	ARG	1	0.860	0.925	39.644	-7.723	-7.723	0.000	0.000	0.000	0.000
182	B	262	VAL	0	0.006	-0.001	38.078	-0.068	-0.068	0.000	0.000	0.000	0.000
183	B	263	PRO	0	-0.055	-0.014	36.602	-0.118	-0.118	0.000	0.000	0.000	0.000
184	B	264	ASN	0	-0.001	0.007	39.853	0.087	0.087	0.000	0.000	0.000	0.000
185	B	265	LYS	1	0.800	0.899	32.889	-9.287	-9.287	0.000	0.000	0.000	0.000
186	B	266	GLU	-1	-0.771	-0.858	37.392	7.789	7.789	0.000	0.000	0.000	0.000
187	B	267	VAL	0	-0.003	0.003	33.319	0.280	0.280	0.000	0.000	0.000	0.000
188	B	268	ASN	0	0.009	-0.001	29.509	-0.120	-0.120	0.000	0.000	0.000	0.000
189	B	269	HIS	0	0.025	-0.007	31.574	0.214	0.214	0.000	0.000	0.000	0.000
190	B	270	ILE	0	0.036	0.039	27.446	0.015	0.015	0.000	0.000	0.000	0.000
191	B	271	PHE	0	0.022	-0.010	24.586	0.124	0.124	0.000	0.000	0.000	0.000
192	B	272	TYR	0	0.039	-0.004	28.176	-0.015	-0.015	0.000	0.000	0.000	0.000
193	B	273	GLN	0	0.024	0.016	31.176	-0.203	-0.203	0.000	0.000	0.000	0.000
194	B	274	LEU	0	0.001	-0.009	24.533	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	275	ALA	0	0.010	0.013	27.269	0.178	0.178	0.000	0.000	0.000	0.000
196	B	276	THR	0	-0.069	-0.022	28.718	-0.299	-0.299	0.000	0.000	0.000	0.000
197	B	277	PHE	0	-0.032	-0.015	30.480	-0.265	-0.265	0.000	0.000	0.000	0.000
198	B	278	ASP	-1	-0.765	-0.884	26.233	10.389	10.389	0.000	0.000	0.000	0.000
199	B	279	ASN	0	-0.008	-0.020	25.794	0.453	0.453	0.000	0.000	0.000	0.000
200	B	280	TYR	0	-0.005	-0.006	26.091	-0.134	-0.134	0.000	0.000	0.000	0.000
201	B	281	PRO	0	-0.001	0.009	25.214	0.439	0.439	0.000	0.000	0.000	0.000
202	B	282	PHE	0	0.032	0.009	17.396	-0.069	-0.069	0.000	0.000	0.000	0.000
203	B	283	ASP	-1	-0.835	-0.920	23.294	11.106	11.106	0.000	0.000	0.000	0.000
204	B	284	LEU	0	-0.018	-0.020	25.672	-0.186	-0.186	0.000	0.000	0.000	0.000
205	B	285	LEU	0	-0.006	-0.009	23.209	-0.225	-0.225	0.000	0.000	0.000	0.000
206	B	286	ARG	1	0.790	0.879	21.392	-13.457	-13.457	0.000	0.000	0.000	0.000
207	B	287	PHE	0	-0.043	-0.013	25.891	-0.183	-0.183	0.000	0.000	0.000	0.000
208	B	288	GLN	0	-0.048	-0.033	29.255	-0.585	-0.585	0.000	0.000	0.000	0.000
209	B	289	LEU	0	0.007	0.012	24.942	-0.193	-0.193	0.000	0.000	0.000	0.000
210	B	290	SER	0	-0.041	-0.010	29.052	0.013	0.013	0.000	0.000	0.000	0.000
211	B	291	SER	0	-0.021	-0.026	31.158	-0.046	-0.046	0.000	0.000	0.000	0.000
212	B	292	LEU	0	-0.006	0.022	29.601	-0.252	-0.252	0.000	0.000	0.000	0.000
213	B	293	ILE	0	0.000	0.002	33.916	-0.085	-0.085	0.000	0.000	0.000	0.000
214	B	294	SER	0	0.015	0.012	35.758	0.186	0.186	0.000	0.000	0.000	0.000
215	B	295	THR	0	0.021	-0.008	37.120	-0.054	-0.054	0.000	0.000	0.000	0.000
216	B	296	PRO	0	0.041	0.027	38.736	-0.175	-0.175	0.000	0.000	0.000	0.000
217	B	297	ALA	0	0.041	0.015	42.157	0.010	0.010	0.000	0.000	0.000	0.000
218	B	298	LEU	0	0.030	0.017	44.992	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	299	ILE	0	-0.008	-0.011	39.283	-0.042	-0.042	0.000	0.000	0.000	0.000
220	B	300	ARG	1	0.850	0.901	40.828	-7.462	-7.462	0.000	0.000	0.000	0.000
221	B	301	GLU	-1	-0.920	-0.955	42.739	6.379	6.379	0.000	0.000	0.000	0.000
222	B	302	LYS	1	0.748	0.850	43.330	-6.611	-6.611	0.000	0.000	0.000	0.000
223	B	303	ILE	0	-0.026	-0.005	38.660	0.048	0.048	0.000	0.000	0.000	0.000
224	B	304	ALA	0	0.015	0.016	41.631	0.098	0.098	0.000	0.000	0.000	0.000
225	B	305	LYS	1	0.935	0.967	44.235	-6.071	-6.071	0.000	0.000	0.000	0.000
226	B	306	GLU	-1	-0.808	-0.873	44.532	6.475	6.475	0.000	0.000	0.000	0.000
227	B	307	GLY	0	0.068	0.042	41.023	0.093	0.093	0.000	0.000	0.000	0.000
228	B	308	LEU	0	0.011	0.004	33.827	-0.057	-0.057	0.000	0.000	0.000	0.000
229	B	309	PHE	0	-0.007	-0.015	32.115	0.193	0.193	0.000	0.000	0.000	0.000
230	B	310	LYS	1	0.838	0.898	37.800	-7.120	-7.120	0.000	0.000	0.000	0.000
231	B	311	ILE	0	0.037	0.021	38.084	0.133	0.133	0.000	0.000	0.000	0.000
232	B	312	ILE	0	-0.003	0.000	39.840	-0.223	-0.223	0.000	0.000	0.000	0.000
233	B	313	THR	0	0.009	0.014	40.717	0.138	0.138	0.000	0.000	0.000	0.000
234	B	324	THR	0	-0.047	-0.031	36.178	0.052	0.052	0.000	0.000	0.000	0.000
235	B	325	VAL	0	0.042	0.016	33.651	-0.149	-0.149	0.000	0.000	0.000	0.000
236	B	326	LEU	0	-0.024	-0.005	35.126	0.182	0.182	0.000	0.000	0.000	0.000
237	B	327	PHE	0	0.058	0.019	32.668	-0.063	-0.063	0.000	0.000	0.000	0.000
238	B	328	ARG	1	0.775	0.866	35.131	-7.423	-7.423	0.000	0.000	0.000	0.000
239	B	329	GLY	0	-0.020	0.022	36.725	0.076	0.076	0.000	0.000	0.000	0.000
240	B	330	ILE	0	0.028	-0.004	34.429	0.112	0.112	0.000	0.000	0.000	0.000
241	B	331	ASN	0	0.034	0.010	36.607	-0.225	-0.225	0.000	0.000	0.000	0.000
242	B	332	GLY	0	0.024	0.010	38.817	-0.157	-0.157	0.000	0.000	0.000	0.000
243	B	333	SER	0	-0.072	-0.033	37.233	-0.082	-0.082	0.000	0.000	0.000	0.000
244	B	334	GLU	-1	-0.735	-0.848	38.314	7.132	7.132	0.000	0.000	0.000	0.000
245	B	335	SER	0	-0.013	-0.010	34.098	0.054	0.054	0.000	0.000	0.000	0.000
246	B	336	PHE	0	0.033	0.011	32.473	0.108	0.108	0.000	0.000	0.000	0.000
247	B	337	LEU	0	0.004	0.013	29.655	0.214	0.214	0.000	0.000	0.000	0.000
248	B	338	ASN	0	-0.058	-0.022	27.340	-0.192	-0.192	0.000	0.000	0.000	0.000
249	B	339	ILE	0	0.020	0.008	25.867	0.339	0.339	0.000	0.000	0.000	0.000
250	B	340	LYS	1	0.842	0.938	22.067	-11.002	-11.002	0.000	0.000	0.000	0.000
251	B	341	ARG	1	0.928	0.950	21.309	-10.873	-10.873	0.000	0.000	0.000	0.000
252	B	342	TYR	0	-0.066	-0.048	16.089	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	343	ARG	1	0.875	0.904	15.579	-13.198	-13.198	0.000	0.000	0.000	0.000
254	B	344	LYS	1	0.902	0.956	6.929	-25.355	-25.355	0.000	0.000	0.000	0.000
255	B	345	PHE	0	-0.002	0.011	11.674	0.148	0.148	0.000	0.000	0.000	0.000
256	B	346	LYS	1	0.842	0.887	8.463	-20.597	-20.597	0.000	0.000	0.000	0.000
257	B	347	THR	0	0.003	0.005	9.287	-1.136	-1.136	0.000	0.000	0.000	0.000
258	B	348	ARG	1	0.929	0.949	10.313	-13.865	-13.865	0.000	0.000	0.000	0.000
259	B	349	ILE	0	0.044	0.024	9.063	0.016	0.016	0.000	0.000	0.000	0.000
260	B	350	VAL	0	0.016	0.022	9.631	-1.520	-1.520	0.000	0.000	0.000	0.000
261	B	351	GLY	0	0.012	0.016	10.438	1.146	1.146	0.000	0.000	0.000	0.000
262	B	352	ASN	0	-0.007	-0.007	10.034	0.181	0.181	0.000	0.000	0.000	0.000
263	B	353	VAL	0	0.038	0.003	11.858	-1.413	-1.413	0.000	0.000	0.000	0.000
264	B	354	ASP	-1	-0.872	-0.928	11.070	23.185	23.185	0.000	0.000	0.000	0.000
265	B	355	CYS	0	-0.070	-0.048	13.791	-1.326	-1.326	0.000	0.000	0.000	0.000
266	B	356	VAL	0	-0.020	0.012	15.969	-0.988	-0.988	0.000	0.000	0.000	0.000
267	B	357	ILE	0	0.033	0.010	18.782	-0.030	-0.030	0.000	0.000	0.000	0.000
268	B	358	LYS	1	0.860	0.927	17.784	-15.943	-15.943	0.000	0.000	0.000	0.000
269	B	359	SER	0	0.009	0.000	23.539	-0.263	-0.263	0.000	0.000	0.000	0.000
270	B	360	ASP	-1	-0.811	-0.875	27.316	9.767	9.767	0.000	0.000	0.000	0.000
271	B	361	PHE	0	-0.008	-0.013	27.251	-0.292	-0.292	0.000	0.000	0.000	0.000
272	B	362	SER	0	-0.074	-0.054	31.808	-0.321	-0.321	0.000	0.000	0.000	0.000
273	B	363	SER	0	-0.037	-0.021	33.830	-0.335	-0.335	0.000	0.000	0.000	0.000
274	B	364	LEU	0	-0.019	0.000	34.466	-0.241	-0.241	0.000	0.000	0.000	0.000
275	B	365	LYS	1	0.803	0.880	38.003	-6.928	-6.928	0.000	0.000	0.000	0.000
276	B	366	LEU	0	0.006	0.001	36.170	-0.034	-0.034	0.000	0.000	0.000	0.000
277	B	367	ASP	-1	-0.841	-0.892	40.773	6.858	6.858	0.000	0.000	0.000	0.000

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