FMO DATABASE

FMODB ID: K99Z3

Calculation Name: 4W8I-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W8I

Chain ID: B

ChEMBL ID:

UniProt ID: Q5X3A8

Base Structure: X-ray

Registration Date: 2023-06-21

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5444714.887825
FMO2-HF: Nuclear repulsion	5304940.151338
FMO2-HF: Total energy	-139774.736487
FMO2-MP2: Total energy	-140180.291985

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:107:GLU)

Summations of interaction energy for fragment #1(B:107: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.
137.179	139.097	-0.014	-0.949	-0.954	0.003

Interaction energy analysis for fragmet #1(B:107:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.988 / q_NPA : -1.009

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	109	ILE	0	-0.068	-0.021	3.791	0.696	2.614	-0.014	-0.949	-0.954	0.003
4	B	110	PRO	0	0.012	-0.009	5.966	-0.591	-0.591	0.000	0.000	0.000	0.000
5	B	111	GLU	-1	-0.942	-0.952	7.847	19.918	19.918	0.000	0.000	0.000	0.000
6	B	112	GLU	-1	-0.972	-0.988	10.335	15.241	15.241	0.000	0.000	0.000	0.000
7	B	113	GLY	0	-0.069	-0.036	11.634	0.828	0.828	0.000	0.000	0.000	0.000
8	B	114	LEU	0	0.051	0.028	8.656	-0.205	-0.205	0.000	0.000	0.000	0.000
9	B	115	SER	0	-0.033	-0.018	13.168	-1.008	-1.008	0.000	0.000	0.000	0.000
10	B	116	PRO	0	0.051	-0.008	15.674	0.556	0.556	0.000	0.000	0.000	0.000
11	B	117	GLN	0	0.060	0.036	17.865	0.241	0.241	0.000	0.000	0.000	0.000
12	B	118	ASP	-1	-0.882	-0.957	12.288	19.795	19.795	0.000	0.000	0.000	0.000
13	B	119	ILE	0	-0.035	0.029	12.768	0.901	0.901	0.000	0.000	0.000	0.000
14	B	120	LEU	0	-0.073	-0.033	14.094	0.643	0.643	0.000	0.000	0.000	0.000
15	B	121	SER	0	-0.036	-0.038	14.487	-0.254	-0.254	0.000	0.000	0.000	0.000
16	B	122	ALA	0	-0.038	-0.020	11.493	0.353	0.353	0.000	0.000	0.000	0.000
17	B	123	PHE	0	-0.137	-0.060	13.194	0.370	0.370	0.000	0.000	0.000	0.000
18	B	124	ASP	-1	-0.920	-0.969	16.075	13.099	13.099	0.000	0.000	0.000	0.000
19	B	125	VAL	0	-0.048	-0.023	18.559	0.394	0.394	0.000	0.000	0.000	0.000
20	B	126	ASP	-1	-0.884	-0.922	21.078	11.562	11.562	0.000	0.000	0.000	0.000
21	B	127	VAL	0	-0.038	-0.023	23.451	-0.431	-0.431	0.000	0.000	0.000	0.000
22	B	128	GLU	-1	-0.947	-0.981	22.724	11.681	11.681	0.000	0.000	0.000	0.000
23	B	129	LYS	1	0.944	0.968	27.533	-8.621	-8.621	0.000	0.000	0.000	0.000
24	B	130	CYS	0	-0.085	-0.047	26.451	-0.248	-0.248	0.000	0.000	0.000	0.000
25	B	131	HIS	0	0.052	0.025	26.889	0.264	0.264	0.000	0.000	0.000	0.000
26	B	132	PHE	0	-0.040	0.004	21.872	-0.238	-0.238	0.000	0.000	0.000	0.000
27	B	133	ASP	-1	-0.951	-0.982	22.326	11.924	11.924	0.000	0.000	0.000	0.000
28	B	160	TYR	0	0.011	-0.014	24.713	-0.185	-0.185	0.000	0.000	0.000	0.000
29	B	161	ALA	0	-0.004	0.002	29.049	-0.086	-0.086	0.000	0.000	0.000	0.000
30	B	162	ILE	0	0.001	0.012	27.633	0.182	0.182	0.000	0.000	0.000	0.000
31	B	163	HIS	0	0.023	0.015	30.176	-0.442	-0.442	0.000	0.000	0.000	0.000
32	B	164	PRO	0	0.069	0.037	32.075	0.119	0.119	0.000	0.000	0.000	0.000
33	B	165	LYS	1	0.934	0.983	29.854	-9.368	-9.368	0.000	0.000	0.000	0.000
34	B	166	GLU	-1	-0.765	-0.816	32.753	7.769	7.769	0.000	0.000	0.000	0.000
35	B	167	LEU	0	-0.054	-0.024	32.781	-0.077	-0.077	0.000	0.000	0.000	0.000
36	B	168	THR	0	-0.038	-0.041	27.885	0.099	0.099	0.000	0.000	0.000	0.000
37	B	169	GLU	-1	-0.836	-0.945	29.045	8.994	8.994	0.000	0.000	0.000	0.000
38	B	170	LEU	0	0.017	0.045	31.128	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	171	LEU	0	-0.018	-0.038	29.364	-0.016	-0.016	0.000	0.000	0.000	0.000
40	B	172	LYS	1	0.929	0.972	25.814	-10.537	-10.537	0.000	0.000	0.000	0.000
41	B	173	GLU	-1	-0.924	-0.960	28.671	9.124	9.124	0.000	0.000	0.000	0.000
42	B	174	VAL	0	-0.038	0.000	30.960	-0.117	-0.117	0.000	0.000	0.000	0.000
43	B	175	TYR	0	-0.037	-0.012	22.007	0.050	0.050	0.000	0.000	0.000	0.000
44	B	176	GLY	0	0.017	0.008	27.604	0.150	0.150	0.000	0.000	0.000	0.000
45	B	177	ALA	0	-0.028	0.002	28.604	-0.063	-0.063	0.000	0.000	0.000	0.000
46	B	178	THR	0	-0.104	-0.053	29.647	-0.351	-0.351	0.000	0.000	0.000	0.000
47	B	179	ALA	0	-0.001	0.010	24.804	0.141	0.141	0.000	0.000	0.000	0.000
48	B	191	ILE	0	0.045	0.019	33.965	-0.074	-0.074	0.000	0.000	0.000	0.000
49	B	192	ASN	0	0.013	-0.016	37.667	0.185	0.185	0.000	0.000	0.000	0.000
50	B	193	ALA	0	-0.015	-0.002	39.521	-0.048	-0.048	0.000	0.000	0.000	0.000
51	B	194	MET	0	0.058	0.038	35.701	-0.087	-0.087	0.000	0.000	0.000	0.000
52	B	195	GLN	0	0.053	0.029	35.084	0.219	0.219	0.000	0.000	0.000	0.000
53	B	196	ALA	0	0.014	0.008	38.257	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	197	GLU	-1	-0.973	-0.999	41.770	6.647	6.647	0.000	0.000	0.000	0.000
55	B	198	VAL	0	0.041	0.024	36.781	-0.081	-0.081	0.000	0.000	0.000	0.000
56	B	199	ILE	0	0.016	0.018	38.254	-0.025	-0.025	0.000	0.000	0.000	0.000
57	B	200	ARG	1	0.919	0.958	40.954	-6.449	-6.449	0.000	0.000	0.000	0.000
58	B	201	TRP	0	-0.031	-0.010	39.994	-0.111	-0.111	0.000	0.000	0.000	0.000
59	B	202	CYS	0	0.007	-0.004	39.702	-0.031	-0.031	0.000	0.000	0.000	0.000
60	B	203	GLN	0	0.036	-0.003	42.448	-0.146	-0.146	0.000	0.000	0.000	0.000
61	B	204	ASN	0	-0.018	0.007	45.265	-0.235	-0.235	0.000	0.000	0.000	0.000
62	B	205	LEU	0	-0.076	-0.024	41.715	-0.089	-0.089	0.000	0.000	0.000	0.000
63	B	206	PHE	0	-0.008	0.008	40.847	0.042	0.042	0.000	0.000	0.000	0.000
64	B	207	HIS	0	-0.069	-0.056	46.465	-0.146	-0.146	0.000	0.000	0.000	0.000
65	B	208	GLY	0	0.043	0.017	48.177	-0.055	-0.055	0.000	0.000	0.000	0.000
66	B	209	SER	0	-0.007	0.009	49.173	-0.066	-0.066	0.000	0.000	0.000	0.000
67	B	210	LYS	1	0.823	0.914	46.235	-6.352	-6.352	0.000	0.000	0.000	0.000
68	B	211	GLU	-1	-0.850	-0.935	49.844	5.781	5.781	0.000	0.000	0.000	0.000
69	B	212	GLY	0	-0.013	0.015	47.577	0.014	0.014	0.000	0.000	0.000	0.000
70	B	213	TYR	0	-0.065	-0.058	39.790	0.003	0.003	0.000	0.000	0.000	0.000
71	B	214	GLY	0	0.022	0.006	40.631	0.040	0.040	0.000	0.000	0.000	0.000
72	B	215	LEU	0	-0.011	0.004	35.155	-0.038	-0.038	0.000	0.000	0.000	0.000
73	B	216	LEU	0	0.039	0.011	32.830	0.022	0.022	0.000	0.000	0.000	0.000
74	B	217	THR	0	0.023	0.004	30.655	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	218	HIS	0	-0.064	-0.020	25.444	0.059	0.059	0.000	0.000	0.000	0.000
76	B	219	GLY	0	0.032	0.023	26.176	0.384	0.384	0.000	0.000	0.000	0.000
77	B	220	GLY	0	0.098	0.038	27.694	0.305	0.305	0.000	0.000	0.000	0.000
78	B	221	THR	0	-0.095	-0.063	27.532	-0.019	-0.019	0.000	0.000	0.000	0.000
79	B	222	THR	0	0.031	0.015	27.200	-0.276	-0.276	0.000	0.000	0.000	0.000
80	B	223	SER	0	0.028	0.027	30.106	-0.192	-0.192	0.000	0.000	0.000	0.000
81	B	224	ILE	0	-0.007	-0.010	32.848	-0.256	-0.256	0.000	0.000	0.000	0.000
82	B	225	ILE	0	-0.028	-0.029	30.068	-0.181	-0.181	0.000	0.000	0.000	0.000
83	B	226	GLU	-1	-0.767	-0.837	33.148	8.418	8.418	0.000	0.000	0.000	0.000
84	B	227	ALA	0	0.048	0.024	35.229	-0.205	-0.205	0.000	0.000	0.000	0.000
85	B	228	MET	0	-0.062	-0.021	36.074	-0.247	-0.247	0.000	0.000	0.000	0.000
86	B	229	ALA	0	0.031	0.009	34.976	-0.098	-0.098	0.000	0.000	0.000	0.000
87	B	230	ALA	0	0.043	0.017	37.061	-0.190	-0.190	0.000	0.000	0.000	0.000
88	B	231	TYR	0	0.055	0.033	40.017	-0.262	-0.262	0.000	0.000	0.000	0.000
89	B	232	VAL	0	0.011	-0.006	38.666	-0.242	-0.242	0.000	0.000	0.000	0.000
90	B	233	ILE	0	-0.024	0.017	38.191	-0.084	-0.084	0.000	0.000	0.000	0.000
91	B	234	ARG	1	0.997	1.022	41.940	-6.433	-6.433	0.000	0.000	0.000	0.000
92	B	235	ALA	0	-0.057	-0.029	44.592	-0.171	-0.171	0.000	0.000	0.000	0.000
93	B	236	ARG	1	0.954	0.963	38.962	-7.757	-7.757	0.000	0.000	0.000	0.000
94	B	237	ALA	0	-0.017	0.007	45.617	-0.125	-0.125	0.000	0.000	0.000	0.000
95	B	238	LYS	1	0.752	0.867	47.351	-6.477	-6.477	0.000	0.000	0.000	0.000
96	B	239	GLY	0	-0.014	-0.006	48.860	-0.159	-0.159	0.000	0.000	0.000	0.000
97	B	240	ILE	0	-0.132	-0.053	46.936	-0.072	-0.072	0.000	0.000	0.000	0.000
98	B	241	ASP	-1	-0.844	-0.922	46.185	6.711	6.711	0.000	0.000	0.000	0.000
99	B	242	TYR	0	-0.051	-0.039	43.529	0.222	0.222	0.000	0.000	0.000	0.000
100	B	243	PRO	0	0.009	0.011	41.999	-0.101	-0.101	0.000	0.000	0.000	0.000
101	B	244	GLU	-1	-0.908	-0.965	42.700	6.866	6.866	0.000	0.000	0.000	0.000
102	B	245	ILE	0	-0.036	-0.028	38.527	-0.065	-0.065	0.000	0.000	0.000	0.000
103	B	246	VAL	0	0.025	0.016	41.735	0.049	0.049	0.000	0.000	0.000	0.000
104	B	247	VAL	0	0.005	-0.006	39.043	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	248	PRO	0	0.057	0.035	41.995	-0.047	-0.047	0.000	0.000	0.000	0.000
106	B	249	GLU	-1	-0.942	-0.969	40.285	7.635	7.635	0.000	0.000	0.000	0.000
107	B	250	THR	0	-0.051	-0.026	38.660	0.209	0.209	0.000	0.000	0.000	0.000
108	B	251	ALA	0	-0.011	0.017	38.314	0.100	0.100	0.000	0.000	0.000	0.000
109	B	252	HIS	0	0.073	0.028	29.856	0.171	0.171	0.000	0.000	0.000	0.000
110	B	253	ALA	0	0.029	0.002	30.269	-0.070	-0.070	0.000	0.000	0.000	0.000
111	B	254	ALA	0	-0.090	-0.043	30.654	0.200	0.200	0.000	0.000	0.000	0.000
112	B	255	PHE	0	0.082	0.019	31.620	-0.107	-0.107	0.000	0.000	0.000	0.000
113	B	256	LYS	1	0.981	0.986	32.678	-9.163	-9.163	0.000	0.000	0.000	0.000
114	B	257	LYS	1	1.032	1.016	25.325	-11.453	-11.453	0.000	0.000	0.000	0.000
115	B	258	ALA	0	0.064	0.053	31.119	0.054	0.054	0.000	0.000	0.000	0.000
116	B	259	ALA	0	-0.014	0.045	33.293	-0.123	-0.123	0.000	0.000	0.000	0.000
117	B	260	GLU	-1	-0.904	-0.961	31.654	9.609	9.609	0.000	0.000	0.000	0.000
118	B	261	LEU	0	-0.061	-0.015	29.632	0.048	0.048	0.000	0.000	0.000	0.000
119	B	262	THR	0	-0.081	-0.094	32.038	-0.142	-0.142	0.000	0.000	0.000	0.000
120	B	263	GLY	0	0.023	0.034	35.119	-0.237	-0.237	0.000	0.000	0.000	0.000
121	B	264	ALA	0	-0.057	-0.019	36.832	-0.294	-0.294	0.000	0.000	0.000	0.000
122	B	265	ILE	0	0.010	-0.005	38.377	0.166	0.166	0.000	0.000	0.000	0.000
123	B	266	LEU	0	0.007	0.010	36.492	-0.056	-0.056	0.000	0.000	0.000	0.000
124	B	267	ILE	0	-0.016	-0.003	39.841	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	268	THR	0	-0.024	-0.020	39.249	0.054	0.054	0.000	0.000	0.000	0.000
126	B	269	VAL	0	-0.031	-0.021	42.468	-0.117	-0.117	0.000	0.000	0.000	0.000
127	B	270	PRO	0	0.042	0.029	44.779	0.093	0.093	0.000	0.000	0.000	0.000
128	B	271	VAL	0	0.001	0.000	44.386	-0.141	-0.141	0.000	0.000	0.000	0.000
129	B	272	ASP	-1	-0.820	-0.907	47.084	6.047	6.047	0.000	0.000	0.000	0.000
130	B	273	LYS	1	0.937	0.961	47.049	-6.652	-6.652	0.000	0.000	0.000	0.000
131	B	274	LYS	1	0.833	0.918	48.783	-6.083	-6.083	0.000	0.000	0.000	0.000
132	B	275	THR	0	0.018	0.005	49.779	0.051	0.051	0.000	0.000	0.000	0.000
133	B	276	GLY	0	0.022	0.007	45.760	0.081	0.081	0.000	0.000	0.000	0.000
134	B	277	ALA	0	0.033	0.040	45.168	0.149	0.149	0.000	0.000	0.000	0.000
135	B	278	VAL	0	-0.003	-0.006	46.220	-0.116	-0.116	0.000	0.000	0.000	0.000
136	B	279	ASN	0	0.031	0.011	48.049	-0.153	-0.153	0.000	0.000	0.000	0.000
137	B	280	PRO	0	0.078	0.029	51.656	0.017	0.017	0.000	0.000	0.000	0.000
138	B	281	ASN	0	0.001	0.008	52.613	-0.072	-0.072	0.000	0.000	0.000	0.000
139	B	282	VAL	0	0.023	0.010	50.150	-0.051	-0.051	0.000	0.000	0.000	0.000
140	B	283	MET	0	0.033	0.066	46.251	0.018	0.018	0.000	0.000	0.000	0.000
141	B	284	SER	0	-0.020	-0.031	50.486	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	285	SER	0	-0.178	-0.114	52.399	-0.040	-0.040	0.000	0.000	0.000	0.000
143	B	286	TYR	0	0.044	-0.003	47.717	0.027	0.027	0.000	0.000	0.000	0.000
144	B	287	ILE	0	-0.007	0.025	49.157	0.085	0.085	0.000	0.000	0.000	0.000
145	B	288	THR	0	0.021	0.013	50.223	-0.189	-0.189	0.000	0.000	0.000	0.000
146	B	289	ARG	1	0.916	0.946	50.898	-5.922	-5.922	0.000	0.000	0.000	0.000
147	B	290	ASN	0	0.021	-0.003	47.018	-0.087	-0.087	0.000	0.000	0.000	0.000
148	B	291	THR	0	-0.009	0.007	46.669	0.168	0.168	0.000	0.000	0.000	0.000
149	B	292	ALA	0	-0.028	-0.008	43.526	-0.123	-0.123	0.000	0.000	0.000	0.000
150	B	293	VAL	0	-0.067	-0.032	41.662	-0.040	-0.040	0.000	0.000	0.000	0.000
151	B	294	MET	0	-0.033	0.015	44.433	0.029	0.029	0.000	0.000	0.000	0.000
152	B	295	VAL	0	-0.009	-0.015	39.949	0.016	0.016	0.000	0.000	0.000	0.000
153	B	296	GLY	0	0.001	0.007	43.287	-0.074	-0.074	0.000	0.000	0.000	0.000
154	B	297	SER	0	-0.039	-0.020	40.156	0.198	0.198	0.000	0.000	0.000	0.000
155	B	298	ALA	0	-0.006	0.019	41.267	-0.176	-0.176	0.000	0.000	0.000	0.000
156	B	299	PRO	0	-0.040	-0.036	40.059	0.044	0.044	0.000	0.000	0.000	0.000
157	B	300	SER	0	0.020	-0.007	39.168	0.169	0.169	0.000	0.000	0.000	0.000
158	B	301	PHE	0	-0.021	-0.041	30.454	0.041	0.041	0.000	0.000	0.000	0.000
159	B	302	MET	0	0.015	0.022	35.851	0.137	0.137	0.000	0.000	0.000	0.000
160	B	303	ASN	0	0.053	0.012	36.769	0.002	0.002	0.000	0.000	0.000	0.000
161	B	304	GLY	0	0.016	0.015	39.736	-0.092	-0.092	0.000	0.000	0.000	0.000
162	B	305	ILE	0	-0.060	-0.029	40.967	-0.184	-0.184	0.000	0.000	0.000	0.000
163	B	306	HIS	0	0.013	0.002	43.357	0.248	0.248	0.000	0.000	0.000	0.000
164	B	307	ASP	-1	-0.788	-0.891	44.478	6.911	6.911	0.000	0.000	0.000	0.000
165	B	308	PRO	0	-0.043	-0.001	46.986	0.003	0.003	0.000	0.000	0.000	0.000
166	B	309	ILE	0	0.066	0.006	45.591	-0.039	-0.039	0.000	0.000	0.000	0.000
167	B	310	SER	0	0.070	0.040	49.540	-0.040	-0.040	0.000	0.000	0.000	0.000
168	B	311	GLU	-1	-0.884	-0.953	53.133	5.713	5.713	0.000	0.000	0.000	0.000
169	B	312	LEU	0	-0.055	-0.036	47.471	-0.056	-0.056	0.000	0.000	0.000	0.000
170	B	313	GLY	0	0.077	0.032	51.516	0.010	0.010	0.000	0.000	0.000	0.000
171	B	314	GLN	0	-0.034	-0.014	52.419	-0.101	-0.101	0.000	0.000	0.000	0.000
172	B	315	LEU	0	-0.097	-0.047	51.797	-0.081	-0.081	0.000	0.000	0.000	0.000
173	B	316	ALA	0	0.062	0.034	51.220	-0.018	-0.018	0.000	0.000	0.000	0.000
174	B	317	LYS	1	0.994	1.005	52.716	-5.526	-5.526	0.000	0.000	0.000	0.000
175	B	318	LYS	1	0.906	0.956	55.512	-5.273	-5.273	0.000	0.000	0.000	0.000
176	B	319	LYS	1	0.915	0.953	53.637	-5.665	-5.665	0.000	0.000	0.000	0.000
177	B	320	ASN	0	-0.073	-0.021	54.465	-0.034	-0.034	0.000	0.000	0.000	0.000
178	B	321	VAL	0	-0.042	-0.020	49.150	0.020	0.020	0.000	0.000	0.000	0.000
179	B	322	PRO	0	-0.019	-0.020	45.934	-0.060	-0.060	0.000	0.000	0.000	0.000
180	B	323	PHE	0	0.001	-0.004	46.526	0.030	0.030	0.000	0.000	0.000	0.000
181	B	324	HIS	0	0.045	0.093	38.406	-0.137	-0.137	0.000	0.000	0.000	0.000
182	B	325	VAL	0	0.052	0.024	42.713	0.016	0.016	0.000	0.000	0.000	0.000
183	B	326	ASP	-1	-0.819	-0.929	36.667	8.551	8.551	0.000	0.000	0.000	0.000
184	B	327	ALA	0	0.033	0.014	38.954	-0.086	-0.086	0.000	0.000	0.000	0.000
185	B	328	CYS	0	-0.094	-0.034	33.613	0.068	0.068	0.000	0.000	0.000	0.000
186	B	329	LEU	0	0.000	0.004	34.228	0.165	0.165	0.000	0.000	0.000	0.000
187	B	330	GLY	0	0.040	-0.001	35.856	-0.010	-0.010	0.000	0.000	0.000	0.000
188	B	331	GLY	0	0.076	0.053	38.719	-0.202	-0.202	0.000	0.000	0.000	0.000
189	B	332	PHE	0	0.025	-0.014	37.426	-0.168	-0.168	0.000	0.000	0.000	0.000
190	B	333	LEU	0	-0.029	-0.007	39.559	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	334	THR	0	-0.009	-0.039	41.267	-0.194	-0.194	0.000	0.000	0.000	0.000
192	B	335	ALA	0	0.012	0.036	42.877	-0.175	-0.175	0.000	0.000	0.000	0.000
193	B	336	PHE	0	-0.041	-0.020	40.802	-0.097	-0.097	0.000	0.000	0.000	0.000
194	B	337	LEU	0	-0.069	-0.054	44.888	-0.093	-0.093	0.000	0.000	0.000	0.000
195	B	338	ASP	-1	-0.953	-0.973	47.961	5.755	5.755	0.000	0.000	0.000	0.000
196	B	339	THR	0	0.002	0.018	47.805	-0.066	-0.066	0.000	0.000	0.000	0.000
197	B	340	SER	0	0.019	-0.004	50.992	-0.006	-0.006	0.000	0.000	0.000	0.000
198	B	341	SER	0	-0.001	-0.009	54.404	-0.036	-0.036	0.000	0.000	0.000	0.000
199	B	342	GLU	-1	-0.915	-0.952	51.704	5.803	5.803	0.000	0.000	0.000	0.000
200	B	343	PRO	0	-0.033	-0.005	50.812	0.148	0.148	0.000	0.000	0.000	0.000
201	B	344	MET	0	0.008	-0.017	46.204	0.076	0.076	0.000	0.000	0.000	0.000
202	B	345	ASP	-1	-0.786	-0.884	46.208	6.488	6.488	0.000	0.000	0.000	0.000
203	B	346	PHE	0	-0.011	-0.012	44.602	-0.031	-0.031	0.000	0.000	0.000	0.000
204	B	347	ARG	1	0.760	0.883	49.691	-6.178	-6.178	0.000	0.000	0.000	0.000
205	B	348	VAL	0	-0.046	0.006	50.794	-0.143	-0.143	0.000	0.000	0.000	0.000
206	B	349	PRO	0	-0.012	-0.026	51.812	0.066	0.066	0.000	0.000	0.000	0.000
207	B	350	GLY	0	0.006	0.007	52.125	-0.006	-0.006	0.000	0.000	0.000	0.000
208	B	351	VAL	0	0.022	0.029	46.626	0.072	0.072	0.000	0.000	0.000	0.000
209	B	352	THR	0	-0.030	-0.063	45.526	0.032	0.032	0.000	0.000	0.000	0.000
210	B	353	SER	0	0.015	-0.060	41.150	0.059	0.059	0.000	0.000	0.000	0.000
211	B	354	ILE	0	0.058	0.051	41.078	-0.045	-0.045	0.000	0.000	0.000	0.000
212	B	355	SER	0	-0.030	0.005	36.129	0.020	0.020	0.000	0.000	0.000	0.000
213	B	356	ALA	0	0.013	-0.004	36.803	-0.070	-0.070	0.000	0.000	0.000	0.000
214	B	357	ASP	-1	-0.756	-0.883	31.279	9.808	9.808	0.000	0.000	0.000	0.000
215	B	358	LEU	0	-0.014	-0.017	32.324	-0.138	-0.138	0.000	0.000	0.000	0.000
216	B	359	HIS	0	-0.044	0.008	29.120	-0.201	-0.201	0.000	0.000	0.000	0.000
217	B	360	LYS	1	0.946	0.971	29.983	-9.829	-9.829	0.000	0.000	0.000	0.000
218	B	361	TYR	0	0.007	0.026	32.546	-0.056	-0.056	0.000	0.000	0.000	0.000
219	B	362	GLY	0	0.081	0.028	35.190	-0.209	-0.209	0.000	0.000	0.000	0.000
220	B	363	CYS	0	-0.085	-0.017	32.749	-0.088	-0.088	0.000	0.000	0.000	0.000
221	B	364	CYS	0	-0.018	0.024	31.033	0.013	0.013	0.000	0.000	0.000	0.000
222	B	365	PRO	0	0.067	0.030	26.167	0.152	0.152	0.000	0.000	0.000	0.000
223	B	366	LYS	1	0.947	0.973	20.588	-13.705	-13.705	0.000	0.000	0.000	0.000
224	B	367	GLY	0	0.041	0.010	24.187	0.506	0.506	0.000	0.000	0.000	0.000
225	B	368	THR	0	0.018	0.026	25.805	-0.061	-0.061	0.000	0.000	0.000	0.000
226	B	369	SER	0	-0.060	-0.023	29.406	-0.027	-0.027	0.000	0.000	0.000	0.000
227	B	370	VAL	0	0.006	0.004	32.474	-0.034	-0.034	0.000	0.000	0.000	0.000
228	B	371	CYS	0	-0.008	0.002	35.826	0.002	0.002	0.000	0.000	0.000	0.000
229	B	372	LEU	0	-0.060	-0.013	37.706	-0.093	-0.093	0.000	0.000	0.000	0.000
230	B	373	PHE	0	-0.028	-0.018	38.896	-0.026	-0.026	0.000	0.000	0.000	0.000
231	B	374	SER	0	0.017	0.017	44.023	-0.086	-0.086	0.000	0.000	0.000	0.000
232	B	375	GLU	-1	-0.852	-0.946	47.616	6.169	6.169	0.000	0.000	0.000	0.000
233	B	376	ASP	-1	-0.933	-0.962	50.350	5.951	5.951	0.000	0.000	0.000	0.000
234	B	377	SER	0	-0.007	-0.007	45.077	0.035	0.035	0.000	0.000	0.000	0.000
235	B	378	PRO	0	-0.059	-0.031	47.621	0.047	0.047	0.000	0.000	0.000	0.000
236	B	379	ALA	0	0.002	-0.013	42.856	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	380	LEU	0	0.056	0.028	44.000	0.126	0.126	0.000	0.000	0.000	0.000
238	B	381	SER	0	-0.048	-0.026	45.783	-0.028	-0.028	0.000	0.000	0.000	0.000
239	B	382	VAL	0	-0.041	-0.017	40.662	-0.030	-0.030	0.000	0.000	0.000	0.000
240	B	383	TYR	0	-0.051	-0.084	36.966	-0.016	-0.016	0.000	0.000	0.000	0.000
241	B	384	ALA	0	-0.052	-0.013	42.411	0.007	0.007	0.000	0.000	0.000	0.000
242	B	385	ALA	0	-0.053	-0.008	43.065	-0.047	-0.047	0.000	0.000	0.000	0.000
243	B	399	LEU	0	-0.036	-0.017	34.278	-0.178	-0.178	0.000	0.000	0.000	0.000
244	B	400	ASP	-1	-0.950	-0.958	28.683	10.493	10.493	0.000	0.000	0.000	0.000
245	B	401	GLY	0	-0.026	-0.035	29.173	-0.153	-0.153	0.000	0.000	0.000	0.000
246	B	402	SER	0	0.002	-0.013	26.551	-0.297	-0.297	0.000	0.000	0.000	0.000
247	B	403	THR	0	-0.015	-0.016	28.687	0.082	0.082	0.000	0.000	0.000	0.000
248	B	404	SER	0	0.042	-0.005	26.382	0.382	0.382	0.000	0.000	0.000	0.000
249	B	405	GLY	0	0.023	0.015	28.399	-0.056	-0.056	0.000	0.000	0.000	0.000
250	B	406	ALA	0	0.096	0.030	27.257	-0.231	-0.231	0.000	0.000	0.000	0.000
251	B	407	ARG	1	0.864	0.943	24.816	-11.212	-11.212	0.000	0.000	0.000	0.000
252	B	408	VAL	0	-0.021	0.005	29.157	-0.155	-0.155	0.000	0.000	0.000	0.000
253	B	409	ALA	0	0.015	0.000	31.795	-0.191	-0.191	0.000	0.000	0.000	0.000
254	B	410	GLU	-1	-0.862	-0.929	27.355	10.469	10.469	0.000	0.000	0.000	0.000
255	B	411	VAL	0	0.021	0.048	31.409	-0.089	-0.089	0.000	0.000	0.000	0.000
256	B	412	TYR	0	-0.027	-0.025	33.747	-0.203	-0.203	0.000	0.000	0.000	0.000
257	B	413	ALA	0	0.020	0.002	34.230	-0.232	-0.232	0.000	0.000	0.000	0.000
258	B	414	THR	0	-0.032	-0.062	32.877	-0.070	-0.070	0.000	0.000	0.000	0.000
259	B	415	LEU	0	-0.041	-0.027	35.579	-0.158	-0.158	0.000	0.000	0.000	0.000
260	B	416	SER	0	-0.050	-0.030	38.557	-0.261	-0.261	0.000	0.000	0.000	0.000
261	B	417	TYR	0	-0.124	-0.136	37.396	-0.097	-0.097	0.000	0.000	0.000	0.000
262	B	418	TYR	0	-0.043	-0.029	33.957	-0.163	-0.163	0.000	0.000	0.000	0.000
263	B	419	GLY	0	0.061	0.037	40.022	-0.199	-0.199	0.000	0.000	0.000	0.000
264	B	420	LYS	1	0.959	0.963	42.730	-6.165	-6.165	0.000	0.000	0.000	0.000
265	B	421	ASN	0	-0.053	-0.053	44.999	0.095	0.095	0.000	0.000	0.000	0.000
266	B	422	LYS	1	1.070	1.057	40.499	-7.457	-7.457	0.000	0.000	0.000	0.000
267	B	423	TYR	0	0.020	-0.018	36.703	0.011	0.011	0.000	0.000	0.000	0.000
268	B	424	GLN	0	-0.062	-0.023	42.240	-0.016	-0.016	0.000	0.000	0.000	0.000
269	B	425	GLU	-1	-0.967	-0.986	44.838	6.582	6.582	0.000	0.000	0.000	0.000
270	B	426	ILE	0	0.000	0.009	38.279	0.016	0.016	0.000	0.000	0.000	0.000
271	B	427	ALA	0	0.034	0.028	42.048	0.042	0.042	0.000	0.000	0.000	0.000
272	B	428	LYS	1	0.945	0.954	43.262	-6.287	-6.287	0.000	0.000	0.000	0.000
273	B	429	SER	0	-0.065	-0.021	42.684	-0.092	-0.092	0.000	0.000	0.000	0.000
274	B	430	ILE	0	0.059	0.030	38.576	0.024	0.024	0.000	0.000	0.000	0.000
275	B	431	ILE	0	0.005	0.006	42.252	0.001	0.001	0.000	0.000	0.000	0.000
276	B	432	ARG	1	0.887	0.942	45.367	-6.561	-6.561	0.000	0.000	0.000	0.000
277	B	433	LEU	0	0.055	0.040	40.065	-0.089	-0.089	0.000	0.000	0.000	0.000
278	B	434	ARG	1	0.873	0.955	42.959	-6.802	-6.802	0.000	0.000	0.000	0.000
279	B	435	ASN	0	-0.045	-0.043	44.461	-0.090	-0.090	0.000	0.000	0.000	0.000
280	B	436	ALA	0	-0.020	-0.007	45.715	-0.076	-0.076	0.000	0.000	0.000	0.000
281	B	437	ILE	0	0.060	0.024	40.712	-0.045	-0.045	0.000	0.000	0.000	0.000
282	B	438	GLN	0	0.007	-0.002	44.949	0.019	0.019	0.000	0.000	0.000	0.000
283	B	439	LYS	1	0.928	0.960	47.295	-6.095	-6.095	0.000	0.000	0.000	0.000
284	B	440	GLU	-1	-0.859	-0.933	46.414	6.455	6.455	0.000	0.000	0.000	0.000
285	B	441	LEU	0	-0.008	-0.002	44.458	0.051	0.051	0.000	0.000	0.000	0.000
286	B	442	THR	0	-0.075	-0.053	47.374	-0.072	-0.072	0.000	0.000	0.000	0.000
287	B	443	ALA	0	0.039	0.044	50.238	-0.103	-0.103	0.000	0.000	0.000	0.000
288	B	444	LEU	0	0.041	0.019	45.719	-0.082	-0.082	0.000	0.000	0.000	0.000
289	B	445	VAL	0	-0.084	-0.031	50.418	-0.044	-0.044	0.000	0.000	0.000	0.000
290	B	446	GLU	-1	-1.017	-1.010	52.813	5.698	5.698	0.000	0.000	0.000	0.000
291	B	447	GLU	-1	-0.876	-0.650	51.085	6.270	6.270	0.000	0.000	0.000	0.000
292	B	448	GLY	0	-0.012	-0.146	54.905	-0.112	-0.112	0.000	0.000	0.000	0.000
293	B	449	ASN	0	-0.070	-0.138	50.312	0.103	0.103	0.000	0.000	0.000	0.000
294	B	450	GLY	0	0.112	0.019	48.309	0.161	0.161	0.000	0.000	0.000	0.000
295	B	451	LEU	0	-0.084	-0.060	45.380	-0.086	-0.086	0.000	0.000	0.000	0.000
296	B	452	THR	0	-0.074	-0.031	49.545	-0.140	-0.140	0.000	0.000	0.000	0.000
297	B	453	SER	0	0.004	-0.025	49.043	0.085	0.085	0.000	0.000	0.000	0.000
298	B	454	GLU	-1	-0.903	-0.964	48.567	6.589	6.589	0.000	0.000	0.000	0.000
299	B	455	ASP	-1	-0.830	-0.885	45.661	6.874	6.874	0.000	0.000	0.000	0.000
300	B	456	ILE	0	-0.017	0.014	41.990	0.245	0.245	0.000	0.000	0.000	0.000
301	B	457	TYR	0	-0.035	0.003	44.126	-0.139	-0.139	0.000	0.000	0.000	0.000
302	B	458	VAL	0	0.021	0.008	43.117	0.187	0.187	0.000	0.000	0.000	0.000
303	B	459	TYR	0	-0.089	-0.055	43.312	-0.142	-0.142	0.000	0.000	0.000	0.000
304	B	460	GLY	0	0.037	0.017	45.127	0.061	0.061	0.000	0.000	0.000	0.000
305	B	461	ASN	0	-0.027	-0.021	47.875	-0.069	-0.069	0.000	0.000	0.000	0.000
306	B	462	PRO	0	0.039	0.048	43.847	-0.081	-0.081	0.000	0.000	0.000	0.000
307	B	463	GLN	0	-0.004	-0.029	45.367	-0.166	-0.166	0.000	0.000	0.000	0.000
308	B	464	TRP	0	-0.050	-0.022	42.054	-0.011	-0.011	0.000	0.000	0.000	0.000
309	B	465	SER	0	0.017	-0.020	38.042	-0.107	-0.107	0.000	0.000	0.000	0.000
310	B	466	ILE	0	-0.036	0.014	35.616	0.166	0.166	0.000	0.000	0.000	0.000
311	B	467	LEU	0	-0.009	-0.001	38.992	-0.233	-0.233	0.000	0.000	0.000	0.000
312	B	468	GLY	0	0.029	0.011	38.769	0.218	0.218	0.000	0.000	0.000	0.000
313	B	469	PHE	0	-0.018	-0.010	38.334	-0.281	-0.281	0.000	0.000	0.000	0.000
314	B	470	ARG	1	0.880	0.938	39.324	-7.259	-7.259	0.000	0.000	0.000	0.000
315	B	471	SER	0	-0.003	-0.051	41.179	-0.111	-0.111	0.000	0.000	0.000	0.000
316	B	472	ASN	0	-0.009	0.001	42.532	0.240	0.240	0.000	0.000	0.000	0.000
317	B	473	THR	0	0.015	0.030	44.768	-0.074	-0.074	0.000	0.000	0.000	0.000
318	B	474	CYS	0	-0.036	0.006	39.799	0.054	0.054	0.000	0.000	0.000	0.000
319	B	475	ASN	0	-0.062	-0.049	39.253	0.052	0.052	0.000	0.000	0.000	0.000
320	B	476	ALA	0	0.034	0.014	35.334	0.039	0.039	0.000	0.000	0.000	0.000
321	B	477	HIS	0	-0.008	0.001	34.679	0.275	0.275	0.000	0.000	0.000	0.000
322	B	478	PHE	0	-0.016	-0.002	30.305	-0.083	-0.083	0.000	0.000	0.000	0.000
323	B	479	ILE	0	0.005	0.003	33.853	-0.207	-0.207	0.000	0.000	0.000	0.000
324	B	480	ALA	0	-0.039	-0.027	32.377	-0.015	-0.015	0.000	0.000	0.000	0.000
325	B	481	ASP	-1	-0.929	-0.972	27.915	10.940	10.940	0.000	0.000	0.000	0.000
326	B	482	GLU	-1	-0.887	-0.936	29.619	9.304	9.304	0.000	0.000	0.000	0.000
327	B	483	LEU	0	-0.001	0.015	32.347	-0.116	-0.116	0.000	0.000	0.000	0.000
328	B	484	GLU	-1	-1.039	-1.022	27.972	11.349	11.349	0.000	0.000	0.000	0.000
329	B	485	LYS	1	0.867	0.950	30.505	-9.216	-9.216	0.000	0.000	0.000	0.000
330	B	493	LEU	0	-0.020	-0.018	32.087	0.131	0.131	0.000	0.000	0.000	0.000
331	B	494	GLN	0	-0.092	-0.055	31.118	-0.090	-0.090	0.000	0.000	0.000	0.000
332	B	495	ASN	0	0.080	0.025	34.509	0.084	0.084	0.000	0.000	0.000	0.000
333	B	496	PRO	0	-0.122	-0.023	36.793	-0.105	-0.105	0.000	0.000	0.000	0.000
334	B	497	ASP	-1	-0.802	-0.896	35.705	8.989	8.989	0.000	0.000	0.000	0.000
335	B	498	GLY	0	0.013	-0.027	35.616	-0.310	-0.310	0.000	0.000	0.000	0.000
336	B	499	PHE	0	0.054	0.032	33.825	0.339	0.339	0.000	0.000	0.000	0.000
337	B	500	HIS	0	-0.003	0.004	33.179	-0.289	-0.289	0.000	0.000	0.000	0.000
338	B	501	LEU	0	-0.001	0.031	34.323	0.302	0.302	0.000	0.000	0.000	0.000
339	B	502	CYS	0	-0.059	-0.044	33.210	-0.231	-0.231	0.000	0.000	0.000	0.000
340	B	503	LEU	0	0.011	0.019	34.639	0.167	0.167	0.000	0.000	0.000	0.000
341	B	504	THR	0	-0.007	-0.034	32.664	0.100	0.100	0.000	0.000	0.000	0.000
342	B	505	HIS	0	0.069	0.027	35.353	-0.082	-0.082	0.000	0.000	0.000	0.000
343	B	506	VAL	0	0.044	0.054	31.954	-0.189	-0.189	0.000	0.000	0.000	0.000
344	B	507	HIS	0	0.048	0.021	32.990	-0.167	-0.167	0.000	0.000	0.000	0.000
345	B	508	THR	0	-0.122	-0.090	36.899	-0.220	-0.220	0.000	0.000	0.000	0.000
346	B	509	LEU	0	-0.027	-0.014	35.715	-0.167	-0.167	0.000	0.000	0.000	0.000
347	B	510	VAL	0	-0.020	-0.001	35.186	-0.057	-0.057	0.000	0.000	0.000	0.000
348	B	511	GLY	0	0.000	0.006	38.094	-0.155	-0.155	0.000	0.000	0.000	0.000
349	B	512	SER	0	-0.052	-0.081	41.135	0.042	0.042	0.000	0.000	0.000	0.000
350	B	513	PHE	0	0.093	0.091	35.837	0.082	0.082	0.000	0.000	0.000	0.000
351	B	514	GLU	-1	-0.877	-0.964	40.651	7.162	7.162	0.000	0.000	0.000	0.000
352	B	515	THR	0	-0.006	0.006	43.231	0.064	0.064	0.000	0.000	0.000	0.000
353	B	516	GLN	0	-0.013	-0.025	39.011	0.121	0.121	0.000	0.000	0.000	0.000
354	B	517	PHE	0	0.123	0.051	36.708	0.028	0.028	0.000	0.000	0.000	0.000
355	B	518	ILE	0	0.049	0.019	39.389	0.042	0.042	0.000	0.000	0.000	0.000
356	B	519	LYS	1	0.798	0.907	42.508	-7.162	-7.162	0.000	0.000	0.000	0.000
357	B	520	ASP	-1	-0.900	-0.953	37.743	8.161	8.161	0.000	0.000	0.000	0.000
358	B	521	LEU	0	-0.045	-0.004	38.205	0.169	0.169	0.000	0.000	0.000	0.000
359	B	522	ARG	1	0.818	0.897	39.948	-6.895	-6.895	0.000	0.000	0.000	0.000
360	B	523	GLU	-1	-0.996	-1.004	37.482	8.525	8.525	0.000	0.000	0.000	0.000
361	B	524	ALA	0	0.114	0.068	36.914	0.104	0.104	0.000	0.000	0.000	0.000
362	B	525	VAL	0	-0.109	-0.045	38.394	0.041	0.041	0.000	0.000	0.000	0.000
363	B	526	ILE	0	-0.054	-0.009	40.039	-0.180	-0.180	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:107:GLU)