FMO DATABASE

FMODB ID: 522QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5449176.515816
FMO2-HF: Nuclear repulsion	5309395.718504
FMO2-HF: Total energy	-139780.797312
FMO2-MP2: Total energy	-140185.856905

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.
135.928	137.731	-0.017	-0.921	-0.864	0.002

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 : -0.998 / q_NPA : -1.012

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	-0.052	-0.021	3.869	-0.136	1.667	-0.017	-0.921	-0.864	0.002
4	B	110	PRO	0	0.012	-0.007	6.562	-0.473	-0.473	0.000	0.000	0.000	0.000
5	B	111	GLU	-1	-0.957	-0.967	8.394	18.900	18.900	0.000	0.000	0.000	0.000
6	B	112	GLU	-1	-0.987	-0.991	11.284	14.803	14.803	0.000	0.000	0.000	0.000
7	B	113	GLY	0	-0.052	-0.029	12.106	0.988	0.988	0.000	0.000	0.000	0.000
8	B	114	LEU	0	0.023	0.020	8.997	-0.483	-0.483	0.000	0.000	0.000	0.000
9	B	115	SER	0	0.003	0.007	13.513	-1.073	-1.073	0.000	0.000	0.000	0.000
10	B	116	PRO	0	0.020	-0.016	16.168	0.488	0.488	0.000	0.000	0.000	0.000
11	B	117	GLN	0	-0.029	-0.013	18.164	0.677	0.677	0.000	0.000	0.000	0.000
12	B	118	ASP	-1	-0.863	-0.941	12.647	20.202	20.202	0.000	0.000	0.000	0.000
13	B	119	ILE	0	-0.013	0.007	12.973	0.718	0.718	0.000	0.000	0.000	0.000
14	B	120	LEU	0	-0.033	-0.018	14.300	0.422	0.422	0.000	0.000	0.000	0.000
15	B	121	SER	0	-0.036	-0.027	14.684	0.028	0.028	0.000	0.000	0.000	0.000
16	B	122	ALA	0	-0.025	-0.002	11.252	0.425	0.425	0.000	0.000	0.000	0.000
17	B	123	PHE	0	-0.134	-0.059	13.053	0.690	0.690	0.000	0.000	0.000	0.000
18	B	124	ASP	-1	-0.935	-0.983	15.959	13.416	13.416	0.000	0.000	0.000	0.000
19	B	125	VAL	0	-0.027	-0.015	18.634	0.385	0.385	0.000	0.000	0.000	0.000
20	B	126	ASP	-1	-0.898	-0.935	21.269	11.902	11.902	0.000	0.000	0.000	0.000
21	B	127	VAL	0	-0.030	-0.023	23.681	-0.406	-0.406	0.000	0.000	0.000	0.000
22	B	128	GLU	-1	-0.850	-0.912	24.238	10.817	10.817	0.000	0.000	0.000	0.000
23	B	129	LYS	1	0.896	0.940	27.604	-8.699	-8.699	0.000	0.000	0.000	0.000
24	B	130	CYS	0	-0.046	-0.025	26.314	-0.381	-0.381	0.000	0.000	0.000	0.000
25	B	131	HIS	0	0.032	0.021	26.619	0.409	0.409	0.000	0.000	0.000	0.000
26	B	132	PHE	0	0.008	-0.009	21.918	-0.077	-0.077	0.000	0.000	0.000	0.000
27	B	133	ASP	-1	-0.934	-0.946	22.478	11.923	11.923	0.000	0.000	0.000	0.000
28	B	160	TYR	0	0.002	-0.017	24.429	-0.179	-0.179	0.000	0.000	0.000	0.000
29	B	161	ALA	0	0.010	0.010	28.635	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	162	ILE	0	0.008	0.013	27.400	0.231	0.231	0.000	0.000	0.000	0.000
31	B	163	HIS	0	0.045	0.031	29.874	-0.556	-0.556	0.000	0.000	0.000	0.000
32	B	164	PRO	0	0.026	0.019	31.681	0.144	0.144	0.000	0.000	0.000	0.000
33	B	165	LYS	1	0.839	0.894	31.077	-8.984	-8.984	0.000	0.000	0.000	0.000
34	B	166	GLU	-1	-0.780	-0.868	32.745	7.833	7.833	0.000	0.000	0.000	0.000
35	B	167	LEU	0	-0.024	-0.001	32.664	-0.014	-0.014	0.000	0.000	0.000	0.000
36	B	168	THR	0	-0.021	-0.029	27.909	0.145	0.145	0.000	0.000	0.000	0.000
37	B	169	GLU	-1	-0.807	-0.880	29.258	9.170	9.170	0.000	0.000	0.000	0.000
38	B	170	LEU	0	0.005	0.013	31.258	-0.017	-0.017	0.000	0.000	0.000	0.000
39	B	171	LEU	0	-0.038	-0.027	29.060	0.008	0.008	0.000	0.000	0.000	0.000
40	B	172	LYS	1	0.879	0.947	25.374	-10.800	-10.800	0.000	0.000	0.000	0.000
41	B	173	GLU	-1	-0.869	-0.939	28.579	9.456	9.456	0.000	0.000	0.000	0.000
42	B	174	VAL	0	-0.075	-0.033	31.315	-0.087	-0.087	0.000	0.000	0.000	0.000
43	B	175	TYR	0	-0.014	0.002	22.205	0.018	0.018	0.000	0.000	0.000	0.000
44	B	176	GLY	0	0.028	0.008	27.934	0.090	0.090	0.000	0.000	0.000	0.000
45	B	177	ALA	0	-0.056	-0.021	28.884	-0.058	-0.058	0.000	0.000	0.000	0.000
46	B	178	THR	0	-0.119	-0.069	30.199	-0.335	-0.335	0.000	0.000	0.000	0.000
47	B	179	ALA	0	-0.019	0.007	25.188	0.125	0.125	0.000	0.000	0.000	0.000
48	B	191	ILE	0	0.046	0.019	33.716	-0.062	-0.062	0.000	0.000	0.000	0.000
49	B	192	ASN	0	0.028	-0.004	37.406	0.145	0.145	0.000	0.000	0.000	0.000
50	B	193	ALA	0	0.003	0.002	39.104	-0.035	-0.035	0.000	0.000	0.000	0.000
51	B	194	MET	0	0.035	0.025	35.498	-0.086	-0.086	0.000	0.000	0.000	0.000
52	B	195	GLN	0	0.045	0.021	34.570	0.199	0.199	0.000	0.000	0.000	0.000
53	B	196	ALA	0	0.011	0.005	38.049	-0.041	-0.041	0.000	0.000	0.000	0.000
54	B	197	GLU	-1	-0.818	-0.876	41.477	6.651	6.651	0.000	0.000	0.000	0.000
55	B	198	VAL	0	0.062	0.038	36.388	-0.088	-0.088	0.000	0.000	0.000	0.000
56	B	199	ILE	0	0.015	0.019	37.887	-0.017	-0.017	0.000	0.000	0.000	0.000
57	B	200	ARG	1	0.841	0.910	40.814	-6.622	-6.622	0.000	0.000	0.000	0.000
58	B	201	TRP	0	-0.065	-0.037	39.432	-0.057	-0.057	0.000	0.000	0.000	0.000
59	B	202	CYS	0	-0.023	-0.015	39.266	0.006	0.006	0.000	0.000	0.000	0.000
60	B	203	GLN	0	0.035	0.018	41.982	-0.105	-0.105	0.000	0.000	0.000	0.000
61	B	204	ASN	0	-0.019	-0.010	45.012	-0.120	-0.120	0.000	0.000	0.000	0.000
62	B	205	LEU	0	-0.039	-0.016	41.771	-0.097	-0.097	0.000	0.000	0.000	0.000
63	B	206	PHE	0	-0.044	-0.001	40.229	0.051	0.051	0.000	0.000	0.000	0.000
64	B	207	HIS	0	-0.057	-0.049	45.870	-0.157	-0.157	0.000	0.000	0.000	0.000
65	B	208	GLY	0	0.019	0.011	48.198	-0.104	-0.104	0.000	0.000	0.000	0.000
66	B	209	SER	0	-0.049	-0.046	49.224	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	210	LYS	1	0.760	0.861	46.534	-6.328	-6.328	0.000	0.000	0.000	0.000
68	B	211	GLU	-1	-0.854	-0.929	48.988	5.889	5.889	0.000	0.000	0.000	0.000
69	B	212	GLY	0	0.023	0.031	47.645	0.010	0.010	0.000	0.000	0.000	0.000
70	B	213	TYR	0	-0.044	-0.020	39.127	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	214	GLY	0	0.017	-0.009	40.435	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	215	LEU	0	-0.040	-0.008	34.935	-0.041	-0.041	0.000	0.000	0.000	0.000
73	B	216	LEU	0	0.029	0.009	32.643	0.005	0.005	0.000	0.000	0.000	0.000
74	B	217	THR	0	-0.005	-0.015	30.409	-0.026	-0.026	0.000	0.000	0.000	0.000
75	B	218	HIS	0	-0.039	-0.018	25.183	0.123	0.123	0.000	0.000	0.000	0.000
76	B	219	GLY	0	0.042	0.036	25.834	0.429	0.429	0.000	0.000	0.000	0.000
77	B	220	GLY	0	0.018	0.004	27.819	0.203	0.203	0.000	0.000	0.000	0.000
78	B	221	THR	0	-0.013	-0.034	27.421	-0.051	-0.051	0.000	0.000	0.000	0.000
79	B	222	THR	0	0.023	0.029	26.998	-0.289	-0.289	0.000	0.000	0.000	0.000
80	B	223	SER	0	0.044	0.039	29.782	-0.239	-0.239	0.000	0.000	0.000	0.000
81	B	224	ILE	0	-0.020	-0.014	32.760	-0.255	-0.255	0.000	0.000	0.000	0.000
82	B	225	ILE	0	-0.002	-0.010	29.999	-0.213	-0.213	0.000	0.000	0.000	0.000
83	B	226	GLU	-1	-0.738	-0.845	33.064	8.282	8.282	0.000	0.000	0.000	0.000
84	B	227	ALA	0	0.015	0.012	35.037	-0.214	-0.214	0.000	0.000	0.000	0.000
85	B	228	MET	0	-0.058	-0.021	36.070	-0.254	-0.254	0.000	0.000	0.000	0.000
86	B	229	ALA	0	0.048	0.025	34.989	-0.160	-0.160	0.000	0.000	0.000	0.000
87	B	230	ALA	0	0.036	0.021	37.136	-0.186	-0.186	0.000	0.000	0.000	0.000
88	B	231	TYR	0	0.002	-0.017	40.035	-0.243	-0.243	0.000	0.000	0.000	0.000
89	B	232	VAL	0	0.018	-0.006	38.488	-0.217	-0.217	0.000	0.000	0.000	0.000
90	B	233	ILE	0	-0.004	0.018	38.188	-0.138	-0.138	0.000	0.000	0.000	0.000
91	B	234	ARG	1	0.966	0.994	41.699	-6.429	-6.429	0.000	0.000	0.000	0.000
92	B	235	ALA	0	-0.054	-0.046	44.389	-0.200	-0.200	0.000	0.000	0.000	0.000
93	B	236	ARG	1	0.849	0.912	39.143	-7.678	-7.678	0.000	0.000	0.000	0.000
94	B	237	ALA	0	0.005	0.013	45.562	-0.134	-0.134	0.000	0.000	0.000	0.000
95	B	238	LYS	1	0.772	0.903	47.594	-6.520	-6.520	0.000	0.000	0.000	0.000
96	B	239	GLY	0	0.021	0.009	49.204	-0.142	-0.142	0.000	0.000	0.000	0.000
97	B	240	ILE	0	-0.103	-0.046	46.548	-0.083	-0.083	0.000	0.000	0.000	0.000
98	B	241	ASP	-1	-0.810	-0.890	45.350	6.937	6.937	0.000	0.000	0.000	0.000
99	B	242	TYR	0	-0.060	-0.048	43.455	0.196	0.196	0.000	0.000	0.000	0.000
100	B	243	PRO	0	0.018	0.015	42.046	-0.086	-0.086	0.000	0.000	0.000	0.000
101	B	244	GLU	-1	-0.823	-0.907	42.599	6.741	6.741	0.000	0.000	0.000	0.000
102	B	245	ILE	0	0.003	-0.005	38.384	-0.067	-0.067	0.000	0.000	0.000	0.000
103	B	246	VAL	0	0.004	0.005	41.492	0.086	0.086	0.000	0.000	0.000	0.000
104	B	247	VAL	0	0.007	-0.012	38.883	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	248	PRO	0	0.036	0.023	41.422	-0.065	-0.065	0.000	0.000	0.000	0.000
106	B	249	GLU	-1	-0.794	-0.888	40.411	7.413	7.413	0.000	0.000	0.000	0.000
107	B	250	THR	0	-0.026	-0.013	38.708	0.201	0.201	0.000	0.000	0.000	0.000
108	B	251	ALA	0	0.014	0.036	37.947	0.084	0.084	0.000	0.000	0.000	0.000
109	B	252	HIS	0	0.048	0.023	29.655	0.240	0.240	0.000	0.000	0.000	0.000
110	B	253	ALA	0	0.041	0.013	29.872	-0.078	-0.078	0.000	0.000	0.000	0.000
111	B	254	ALA	0	-0.037	-0.026	30.389	0.141	0.141	0.000	0.000	0.000	0.000
112	B	255	PHE	0	0.048	0.003	31.364	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	256	LYS	1	0.949	0.992	32.048	-9.365	-9.365	0.000	0.000	0.000	0.000
114	B	257	LYS	1	1.008	1.005	25.318	-11.366	-11.366	0.000	0.000	0.000	0.000
115	B	258	ALA	0	0.025	0.020	30.620	0.028	0.028	0.000	0.000	0.000	0.000
116	B	259	ALA	0	-0.013	0.011	33.195	-0.123	-0.123	0.000	0.000	0.000	0.000
117	B	260	GLU	-1	-0.918	-0.966	31.382	9.732	9.732	0.000	0.000	0.000	0.000
118	B	261	LEU	0	-0.040	-0.013	28.667	-0.011	-0.011	0.000	0.000	0.000	0.000
119	B	262	THR	0	-0.045	-0.038	31.645	-0.139	-0.139	0.000	0.000	0.000	0.000
120	B	263	GLY	0	0.022	0.027	35.008	-0.255	-0.255	0.000	0.000	0.000	0.000
121	B	264	ALA	0	-0.043	-0.014	36.852	-0.291	-0.291	0.000	0.000	0.000	0.000
122	B	265	ILE	0	0.011	-0.008	38.390	0.168	0.168	0.000	0.000	0.000	0.000
123	B	266	LEU	0	0.007	0.002	36.273	-0.101	-0.101	0.000	0.000	0.000	0.000
124	B	267	ILE	0	-0.038	-0.014	39.756	-0.064	-0.064	0.000	0.000	0.000	0.000
125	B	268	THR	0	-0.006	-0.005	39.044	0.018	0.018	0.000	0.000	0.000	0.000
126	B	269	VAL	0	-0.008	0.002	42.181	-0.113	-0.113	0.000	0.000	0.000	0.000
127	B	270	PRO	0	-0.018	-0.010	44.484	0.118	0.118	0.000	0.000	0.000	0.000
128	B	271	VAL	0	-0.030	-0.019	43.840	-0.140	-0.140	0.000	0.000	0.000	0.000
129	B	272	ASP	-1	-0.788	-0.877	46.539	6.092	6.092	0.000	0.000	0.000	0.000
130	B	273	LYS	1	0.836	0.907	44.700	-6.974	-6.974	0.000	0.000	0.000	0.000
131	B	274	LYS	1	0.862	0.940	48.224	-5.983	-5.983	0.000	0.000	0.000	0.000
132	B	275	THR	0	-0.044	-0.044	49.620	0.049	0.049	0.000	0.000	0.000	0.000
133	B	276	GLY	0	0.027	0.012	45.546	0.080	0.080	0.000	0.000	0.000	0.000
134	B	277	ALA	0	0.033	0.029	44.575	0.175	0.175	0.000	0.000	0.000	0.000
135	B	278	VAL	0	-0.005	-0.008	45.644	-0.113	-0.113	0.000	0.000	0.000	0.000
136	B	279	ASN	0	0.047	0.019	47.501	-0.155	-0.155	0.000	0.000	0.000	0.000
137	B	280	PRO	0	0.086	0.032	51.230	0.016	0.016	0.000	0.000	0.000	0.000
138	B	281	ASN	0	-0.006	0.011	52.435	-0.063	-0.063	0.000	0.000	0.000	0.000
139	B	282	VAL	0	0.019	0.017	50.137	-0.042	-0.042	0.000	0.000	0.000	0.000
140	B	283	MET	0	0.054	0.043	45.713	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	284	SER	0	-0.051	-0.045	50.299	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	285	SER	0	-0.115	-0.066	52.507	-0.072	-0.072	0.000	0.000	0.000	0.000
143	B	286	TYR	0	0.017	0.001	47.526	0.006	0.006	0.000	0.000	0.000	0.000
144	B	287	ILE	0	0.026	0.022	48.398	0.106	0.106	0.000	0.000	0.000	0.000
145	B	288	THR	0	-0.006	-0.008	49.943	-0.205	-0.205	0.000	0.000	0.000	0.000
146	B	289	ARG	1	0.864	0.936	50.855	-5.866	-5.866	0.000	0.000	0.000	0.000
147	B	290	ASN	0	0.000	-0.015	47.245	-0.059	-0.059	0.000	0.000	0.000	0.000
148	B	291	THR	0	-0.012	-0.006	46.127	0.100	0.100	0.000	0.000	0.000	0.000
149	B	292	ALA	0	-0.039	-0.015	43.087	-0.135	-0.135	0.000	0.000	0.000	0.000
150	B	293	VAL	0	-0.048	-0.024	41.475	-0.073	-0.073	0.000	0.000	0.000	0.000
151	B	294	MET	0	-0.036	0.019	44.086	0.038	0.038	0.000	0.000	0.000	0.000
152	B	295	VAL	0	-0.009	-0.009	39.698	0.016	0.016	0.000	0.000	0.000	0.000
153	B	296	GLY	0	0.003	0.004	43.083	-0.110	-0.110	0.000	0.000	0.000	0.000
154	B	297	SER	0	-0.042	-0.031	39.959	0.202	0.202	0.000	0.000	0.000	0.000
155	B	298	ALA	0	0.017	0.021	40.890	-0.176	-0.176	0.000	0.000	0.000	0.000
156	B	299	PRO	0	-0.045	-0.025	39.685	0.055	0.055	0.000	0.000	0.000	0.000
157	B	300	SER	0	0.013	-0.026	38.612	0.239	0.239	0.000	0.000	0.000	0.000
158	B	301	PHE	0	-0.005	-0.032	29.869	0.018	0.018	0.000	0.000	0.000	0.000
159	B	302	MET	0	-0.024	0.008	35.382	0.144	0.144	0.000	0.000	0.000	0.000
160	B	303	ASN	0	0.043	0.002	36.697	0.023	0.023	0.000	0.000	0.000	0.000
161	B	304	GLY	0	0.049	0.030	39.501	-0.098	-0.098	0.000	0.000	0.000	0.000
162	B	305	ILE	0	-0.057	-0.023	40.815	-0.192	-0.192	0.000	0.000	0.000	0.000
163	B	306	HIS	0	0.033	0.025	42.863	0.291	0.291	0.000	0.000	0.000	0.000
164	B	307	ASP	-1	-0.778	-0.873	43.711	6.989	6.989	0.000	0.000	0.000	0.000
165	B	308	PRO	0	-0.012	-0.010	46.513	-0.011	-0.011	0.000	0.000	0.000	0.000
166	B	309	ILE	0	0.028	0.016	45.434	-0.009	-0.009	0.000	0.000	0.000	0.000
167	B	310	SER	0	0.025	0.016	49.333	-0.055	-0.055	0.000	0.000	0.000	0.000
168	B	311	GLU	-1	-0.893	-0.965	53.024	5.707	5.707	0.000	0.000	0.000	0.000
169	B	312	LEU	0	-0.030	-0.020	47.226	-0.045	-0.045	0.000	0.000	0.000	0.000
170	B	313	GLY	0	0.066	0.041	51.141	0.022	0.022	0.000	0.000	0.000	0.000
171	B	314	GLN	0	-0.038	-0.022	52.191	-0.112	-0.112	0.000	0.000	0.000	0.000
172	B	315	LEU	0	-0.072	-0.030	51.140	-0.075	-0.075	0.000	0.000	0.000	0.000
173	B	316	ALA	0	0.049	0.014	50.400	-0.041	-0.041	0.000	0.000	0.000	0.000
174	B	317	LYS	1	0.921	0.954	52.091	-5.588	-5.588	0.000	0.000	0.000	0.000
175	B	318	LYS	1	0.918	0.964	55.103	-5.303	-5.303	0.000	0.000	0.000	0.000
176	B	319	LYS	1	0.857	0.928	53.264	-5.828	-5.828	0.000	0.000	0.000	0.000
177	B	320	ASN	0	-0.051	-0.017	54.051	-0.031	-0.031	0.000	0.000	0.000	0.000
178	B	321	VAL	0	-0.035	-0.007	48.993	0.026	0.026	0.000	0.000	0.000	0.000
179	B	322	PRO	0	0.010	-0.002	45.903	-0.055	-0.055	0.000	0.000	0.000	0.000
180	B	323	PHE	0	-0.010	-0.011	45.954	0.059	0.059	0.000	0.000	0.000	0.000
181	B	324	HIS	0	0.014	0.020	38.228	-0.150	-0.150	0.000	0.000	0.000	0.000
182	B	325	VAL	0	0.044	0.013	42.508	0.039	0.039	0.000	0.000	0.000	0.000
183	B	326	ASP	-1	-0.751	-0.881	36.050	8.612	8.612	0.000	0.000	0.000	0.000
184	B	327	ALA	0	0.033	0.017	38.608	-0.080	-0.080	0.000	0.000	0.000	0.000
185	B	328	CYS	0	-0.111	-0.052	33.023	0.093	0.093	0.000	0.000	0.000	0.000
186	B	329	LEU	0	-0.021	-0.007	33.912	0.203	0.203	0.000	0.000	0.000	0.000
187	B	330	GLY	0	0.090	0.025	35.626	0.006	0.006	0.000	0.000	0.000	0.000
188	B	331	GLY	0	0.055	0.039	38.549	-0.202	-0.202	0.000	0.000	0.000	0.000
189	B	332	PHE	0	-0.002	-0.018	36.983	-0.175	-0.175	0.000	0.000	0.000	0.000
190	B	333	LEU	0	-0.031	-0.012	39.152	0.030	0.030	0.000	0.000	0.000	0.000
191	B	334	THR	0	-0.018	-0.049	41.099	-0.193	-0.193	0.000	0.000	0.000	0.000
192	B	335	ALA	0	0.030	0.032	42.649	-0.174	-0.174	0.000	0.000	0.000	0.000
193	B	336	PHE	0	-0.029	-0.008	40.077	-0.116	-0.116	0.000	0.000	0.000	0.000
194	B	337	LEU	0	-0.046	-0.032	44.540	-0.110	-0.110	0.000	0.000	0.000	0.000
195	B	338	ASP	-1	-0.915	-0.949	47.722	5.786	5.786	0.000	0.000	0.000	0.000
196	B	339	THR	0	-0.005	0.004	47.132	-0.077	-0.077	0.000	0.000	0.000	0.000
197	B	340	SER	0	-0.017	-0.008	50.400	-0.031	-0.031	0.000	0.000	0.000	0.000
198	B	341	SER	0	-0.013	-0.014	54.073	-0.042	-0.042	0.000	0.000	0.000	0.000
199	B	342	GLU	-1	-0.791	-0.904	50.616	5.969	5.969	0.000	0.000	0.000	0.000
200	B	343	PRO	0	-0.052	-0.002	50.700	0.131	0.131	0.000	0.000	0.000	0.000
201	B	344	MET	0	-0.026	-0.033	45.915	0.079	0.079	0.000	0.000	0.000	0.000
202	B	345	ASP	-1	-0.763	-0.848	45.705	6.501	6.501	0.000	0.000	0.000	0.000
203	B	346	PHE	0	0.020	0.004	44.066	-0.063	-0.063	0.000	0.000	0.000	0.000
204	B	347	ARG	1	0.763	0.859	49.212	-6.239	-6.239	0.000	0.000	0.000	0.000
205	B	348	VAL	0	-0.046	0.001	50.503	-0.149	-0.149	0.000	0.000	0.000	0.000
206	B	349	PRO	0	-0.001	-0.019	51.712	0.062	0.062	0.000	0.000	0.000	0.000
207	B	350	GLY	0	0.013	0.004	51.987	-0.006	-0.006	0.000	0.000	0.000	0.000
208	B	351	VAL	0	-0.005	0.011	46.112	0.101	0.101	0.000	0.000	0.000	0.000
209	B	352	THR	0	-0.011	-0.005	45.774	-0.032	-0.032	0.000	0.000	0.000	0.000
210	B	353	SER	0	-0.022	-0.024	40.918	0.068	0.068	0.000	0.000	0.000	0.000
211	B	354	ILE	0	0.025	0.031	40.455	-0.040	-0.040	0.000	0.000	0.000	0.000
212	B	355	SER	0	-0.006	0.012	35.589	0.022	0.022	0.000	0.000	0.000	0.000
213	B	356	ALA	0	-0.007	-0.015	36.245	-0.088	-0.088	0.000	0.000	0.000	0.000
214	B	357	ASP	-1	-0.792	-0.918	30.996	9.760	9.760	0.000	0.000	0.000	0.000
215	B	358	LEU	0	0.003	-0.006	32.021	-0.222	-0.222	0.000	0.000	0.000	0.000
216	B	359	HIS	0	-0.014	0.020	27.275	-0.232	-0.232	0.000	0.000	0.000	0.000
217	B	360	LYS	1	0.791	0.876	30.355	-9.727	-9.727	0.000	0.000	0.000	0.000
218	B	361	TYR	0	-0.025	-0.029	32.363	-0.065	-0.065	0.000	0.000	0.000	0.000
219	B	362	GLY	0	0.071	0.043	34.947	-0.223	-0.223	0.000	0.000	0.000	0.000
220	B	363	CYS	0	-0.076	-0.013	32.673	-0.098	-0.098	0.000	0.000	0.000	0.000
221	B	364	CYS	0	0.007	0.034	30.964	0.076	0.076	0.000	0.000	0.000	0.000
222	B	365	PRO	0	0.060	0.031	25.711	0.189	0.189	0.000	0.000	0.000	0.000
223	B	366	LYS	1	0.963	0.969	20.419	-13.759	-13.759	0.000	0.000	0.000	0.000
224	B	367	GLY	0	0.010	-0.001	23.847	0.532	0.532	0.000	0.000	0.000	0.000
225	B	368	THR	0	0.011	0.025	25.395	-0.133	-0.133	0.000	0.000	0.000	0.000
226	B	369	SER	0	-0.040	-0.010	29.110	0.024	0.024	0.000	0.000	0.000	0.000
227	B	370	VAL	0	0.006	0.007	32.093	-0.014	-0.014	0.000	0.000	0.000	0.000
228	B	371	CYS	0	-0.039	-0.014	35.421	-0.033	-0.033	0.000	0.000	0.000	0.000
229	B	372	LEU	0	-0.034	0.001	37.480	-0.072	-0.072	0.000	0.000	0.000	0.000
230	B	373	PHE	0	0.001	-0.012	38.852	-0.021	-0.021	0.000	0.000	0.000	0.000
231	B	374	SER	0	0.054	0.020	44.060	-0.012	-0.012	0.000	0.000	0.000	0.000
232	B	375	GLU	-1	-0.800	-0.890	47.870	6.032	6.032	0.000	0.000	0.000	0.000
233	B	376	ASP	-1	-0.951	-0.978	50.412	5.985	5.985	0.000	0.000	0.000	0.000
234	B	377	SER	0	0.005	-0.001	45.408	0.034	0.034	0.000	0.000	0.000	0.000
235	B	378	PRO	0	-0.038	-0.038	47.406	0.061	0.061	0.000	0.000	0.000	0.000
236	B	379	ALA	0	0.032	0.024	42.344	0.004	0.004	0.000	0.000	0.000	0.000
237	B	380	LEU	0	0.039	0.017	43.648	0.120	0.120	0.000	0.000	0.000	0.000
238	B	381	SER	0	-0.087	-0.044	45.713	-0.053	-0.053	0.000	0.000	0.000	0.000
239	B	382	VAL	0	-0.045	-0.015	40.338	-0.031	-0.031	0.000	0.000	0.000	0.000
240	B	383	TYR	0	-0.024	-0.050	37.314	-0.044	-0.044	0.000	0.000	0.000	0.000
241	B	384	ALA	0	-0.008	0.016	42.338	0.000	0.000	0.000	0.000	0.000	0.000
242	B	385	ALA	0	-0.093	-0.038	42.608	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	399	LEU	0	-0.032	-0.019	34.219	-0.157	-0.157	0.000	0.000	0.000	0.000
244	B	400	ASP	-1	-0.931	-0.966	28.680	10.390	10.390	0.000	0.000	0.000	0.000
245	B	401	GLY	0	-0.046	-0.023	28.122	-0.195	-0.195	0.000	0.000	0.000	0.000
246	B	402	SER	0	0.007	-0.011	26.423	-0.213	-0.213	0.000	0.000	0.000	0.000
247	B	403	THR	0	-0.016	-0.007	28.350	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	404	SER	0	0.024	-0.008	26.242	0.336	0.336	0.000	0.000	0.000	0.000
249	B	405	GLY	0	0.032	0.016	28.136	-0.038	-0.038	0.000	0.000	0.000	0.000
250	B	406	ALA	0	0.094	0.033	27.213	-0.214	-0.214	0.000	0.000	0.000	0.000
251	B	407	ARG	1	0.819	0.901	24.435	-11.125	-11.125	0.000	0.000	0.000	0.000
252	B	408	VAL	0	-0.023	0.005	29.023	-0.152	-0.152	0.000	0.000	0.000	0.000
253	B	409	ALA	0	0.010	0.000	31.923	-0.200	-0.200	0.000	0.000	0.000	0.000
254	B	410	GLU	-1	-0.832	-0.917	27.093	10.511	10.511	0.000	0.000	0.000	0.000
255	B	411	VAL	0	0.012	0.011	31.236	-0.127	-0.127	0.000	0.000	0.000	0.000
256	B	412	TYR	0	-0.032	-0.034	33.579	-0.180	-0.180	0.000	0.000	0.000	0.000
257	B	413	ALA	0	0.013	0.014	34.024	-0.226	-0.226	0.000	0.000	0.000	0.000
258	B	414	THR	0	-0.006	-0.020	32.678	-0.101	-0.101	0.000	0.000	0.000	0.000
259	B	415	LEU	0	-0.038	-0.023	35.265	-0.170	-0.170	0.000	0.000	0.000	0.000
260	B	416	SER	0	-0.055	-0.043	38.240	-0.266	-0.266	0.000	0.000	0.000	0.000
261	B	417	TYR	0	-0.109	-0.077	37.332	-0.099	-0.099	0.000	0.000	0.000	0.000
262	B	418	TYR	0	-0.044	-0.035	34.290	-0.182	-0.182	0.000	0.000	0.000	0.000
263	B	419	GLY	0	0.054	0.030	40.043	-0.188	-0.188	0.000	0.000	0.000	0.000
264	B	420	LYS	1	0.950	0.960	43.111	-6.152	-6.152	0.000	0.000	0.000	0.000
265	B	421	ASN	0	-0.068	-0.054	45.241	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	422	LYS	1	1.031	1.043	40.750	-7.375	-7.375	0.000	0.000	0.000	0.000
267	B	423	TYR	0	0.034	-0.004	36.541	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	424	GLN	0	-0.063	-0.032	42.023	-0.073	-0.073	0.000	0.000	0.000	0.000
269	B	425	GLU	-1	-0.909	-0.960	44.516	6.669	6.669	0.000	0.000	0.000	0.000
270	B	426	ILE	0	0.001	0.007	38.429	-0.010	-0.010	0.000	0.000	0.000	0.000
271	B	427	ALA	0	0.035	0.015	41.960	0.042	0.042	0.000	0.000	0.000	0.000
272	B	428	LYS	1	0.947	0.965	42.839	-6.282	-6.282	0.000	0.000	0.000	0.000
273	B	429	SER	0	-0.023	-0.012	42.686	-0.149	-0.149	0.000	0.000	0.000	0.000
274	B	430	ILE	0	0.022	0.020	38.242	0.005	0.005	0.000	0.000	0.000	0.000
275	B	431	ILE	0	0.016	0.018	42.065	0.000	0.000	0.000	0.000	0.000	0.000
276	B	432	ARG	1	0.877	0.942	45.149	-6.705	-6.705	0.000	0.000	0.000	0.000
277	B	433	LEU	0	0.042	0.029	39.792	-0.080	-0.080	0.000	0.000	0.000	0.000
278	B	434	ARG	1	0.848	0.938	42.914	-6.772	-6.772	0.000	0.000	0.000	0.000
279	B	435	ASN	0	-0.066	-0.056	44.012	-0.134	-0.134	0.000	0.000	0.000	0.000
280	B	436	ALA	0	-0.028	-0.008	45.724	-0.097	-0.097	0.000	0.000	0.000	0.000
281	B	437	ILE	0	0.049	0.018	40.421	-0.041	-0.041	0.000	0.000	0.000	0.000
282	B	438	GLN	0	0.019	0.013	44.671	-0.021	-0.021	0.000	0.000	0.000	0.000
283	B	439	LYS	1	0.936	0.973	46.986	-6.134	-6.134	0.000	0.000	0.000	0.000
284	B	440	GLU	-1	-0.810	-0.886	45.827	6.570	6.570	0.000	0.000	0.000	0.000
285	B	441	LEU	0	-0.023	-0.006	44.115	0.024	0.024	0.000	0.000	0.000	0.000
286	B	442	THR	0	-0.074	-0.056	46.880	-0.072	-0.072	0.000	0.000	0.000	0.000
287	B	443	ALA	0	0.054	0.037	50.081	-0.100	-0.100	0.000	0.000	0.000	0.000
288	B	444	LEU	0	-0.077	-0.034	45.078	-0.055	-0.055	0.000	0.000	0.000	0.000
289	B	445	VAL	0	-0.017	-0.014	49.697	0.015	0.015	0.000	0.000	0.000	0.000
290	B	446	GLU	-1	-1.004	-0.989	52.671	5.722	5.722	0.000	0.000	0.000	0.000
291	B	447	GLU	-1	-0.806	-0.872	50.578	6.226	6.226	0.000	0.000	0.000	0.000
292	B	448	GLY	0	0.005	-0.007	54.938	-0.073	-0.073	0.000	0.000	0.000	0.000
293	B	449	ASN	0	-0.124	-0.103	49.625	0.105	0.105	0.000	0.000	0.000	0.000
294	B	450	GLY	0	-0.045	-0.021	49.158	0.143	0.143	0.000	0.000	0.000	0.000
295	B	451	LEU	0	-0.015	0.011	45.003	0.055	0.055	0.000	0.000	0.000	0.000
296	B	452	THR	0	-0.041	-0.043	48.795	-0.172	-0.172	0.000	0.000	0.000	0.000
297	B	453	SER	0	-0.014	-0.039	48.316	0.092	0.092	0.000	0.000	0.000	0.000
298	B	454	GLU	-1	-0.850	-0.904	47.739	6.564	6.564	0.000	0.000	0.000	0.000
299	B	455	ASP	-1	-0.768	-0.839	45.154	6.924	6.924	0.000	0.000	0.000	0.000
300	B	456	ILE	0	0.002	0.012	40.940	0.253	0.253	0.000	0.000	0.000	0.000
301	B	457	TYR	0	-0.055	-0.017	43.714	-0.141	-0.141	0.000	0.000	0.000	0.000
302	B	458	VAL	0	0.002	-0.002	42.803	0.194	0.194	0.000	0.000	0.000	0.000
303	B	459	TYR	0	-0.051	-0.044	42.805	-0.127	-0.127	0.000	0.000	0.000	0.000
304	B	460	GLY	0	0.040	0.015	44.829	0.065	0.065	0.000	0.000	0.000	0.000
305	B	461	ASN	0	-0.041	-0.031	47.466	-0.070	-0.070	0.000	0.000	0.000	0.000
306	B	462	PRO	0	0.017	0.021	43.115	-0.085	-0.085	0.000	0.000	0.000	0.000
307	B	463	GLN	0	-0.009	-0.016	45.047	-0.129	-0.129	0.000	0.000	0.000	0.000
308	B	464	TRP	0	-0.020	-0.016	41.820	-0.022	-0.022	0.000	0.000	0.000	0.000
309	B	465	SER	0	0.001	-0.012	37.238	-0.096	-0.096	0.000	0.000	0.000	0.000
310	B	466	ILE	0	-0.067	-0.019	35.333	0.182	0.182	0.000	0.000	0.000	0.000
311	B	467	LEU	0	-0.004	0.007	38.775	-0.248	-0.248	0.000	0.000	0.000	0.000
312	B	468	GLY	0	0.031	0.009	38.592	0.234	0.234	0.000	0.000	0.000	0.000
313	B	469	PHE	0	-0.014	-0.008	38.315	-0.268	-0.268	0.000	0.000	0.000	0.000
314	B	470	ARG	1	0.862	0.923	38.853	-7.252	-7.252	0.000	0.000	0.000	0.000
315	B	471	SER	0	0.004	-0.008	40.887	-0.130	-0.130	0.000	0.000	0.000	0.000
316	B	472	ASN	0	-0.044	-0.018	42.529	0.198	0.198	0.000	0.000	0.000	0.000
317	B	473	THR	0	-0.036	-0.028	44.659	-0.022	-0.022	0.000	0.000	0.000	0.000
318	B	474	CYS	0	-0.087	-0.029	39.761	0.102	0.102	0.000	0.000	0.000	0.000
319	B	475	ASN	0	-0.023	-0.025	38.533	0.072	0.072	0.000	0.000	0.000	0.000
320	B	476	ALA	0	-0.002	-0.011	34.841	0.013	0.013	0.000	0.000	0.000	0.000
321	B	477	HIS	0	-0.006	0.001	34.338	0.266	0.266	0.000	0.000	0.000	0.000
322	B	478	PHE	0	-0.024	-0.005	29.313	-0.047	-0.047	0.000	0.000	0.000	0.000
323	B	479	ILE	0	0.002	0.005	33.201	-0.206	-0.206	0.000	0.000	0.000	0.000
324	B	480	ALA	0	-0.053	-0.036	31.620	0.001	0.001	0.000	0.000	0.000	0.000
325	B	481	ASP	-1	-0.884	-0.959	27.645	10.836	10.836	0.000	0.000	0.000	0.000
326	B	482	GLU	-1	-0.785	-0.874	29.089	9.590	9.590	0.000	0.000	0.000	0.000
327	B	483	LEU	0	-0.026	0.008	31.703	-0.079	-0.079	0.000	0.000	0.000	0.000
328	B	484	GLU	-1	-1.001	-1.001	27.503	11.368	11.368	0.000	0.000	0.000	0.000
329	B	485	LYS	1	0.675	0.820	29.905	-9.283	-9.283	0.000	0.000	0.000	0.000
330	B	493	LEU	0	-0.007	0.004	31.622	0.077	0.077	0.000	0.000	0.000	0.000
331	B	494	GLN	0	-0.087	-0.053	30.907	0.072	0.072	0.000	0.000	0.000	0.000
332	B	495	ASN	0	0.026	-0.008	34.213	0.026	0.026	0.000	0.000	0.000	0.000
333	B	496	PRO	0	-0.088	-0.023	36.539	-0.102	-0.102	0.000	0.000	0.000	0.000
334	B	497	ASP	-1	-0.829	-0.920	34.794	8.974	8.974	0.000	0.000	0.000	0.000
335	B	498	GLY	0	0.067	0.026	35.368	-0.283	-0.283	0.000	0.000	0.000	0.000
336	B	499	PHE	0	0.026	0.022	33.473	0.366	0.366	0.000	0.000	0.000	0.000
337	B	500	HIS	0	0.003	-0.005	32.543	-0.305	-0.305	0.000	0.000	0.000	0.000
338	B	501	LEU	0	0.025	0.046	33.982	0.292	0.292	0.000	0.000	0.000	0.000
339	B	502	CYS	0	0.050	0.018	32.669	-0.165	-0.165	0.000	0.000	0.000	0.000
340	B	503	LEU	0	0.020	0.034	34.045	0.212	0.212	0.000	0.000	0.000	0.000
341	B	504	THR	0	0.007	-0.008	32.165	0.055	0.055	0.000	0.000	0.000	0.000
342	B	505	HIS	0	0.018	0.001	35.282	-0.127	-0.127	0.000	0.000	0.000	0.000
343	B	506	VAL	0	0.057	0.036	31.485	-0.190	-0.190	0.000	0.000	0.000	0.000
344	B	507	HIS	0	0.084	0.042	32.881	-0.213	-0.213	0.000	0.000	0.000	0.000
345	B	508	THR	0	-0.109	-0.066	36.675	-0.231	-0.231	0.000	0.000	0.000	0.000
346	B	509	LEU	0	-0.047	-0.018	35.840	-0.192	-0.192	0.000	0.000	0.000	0.000
347	B	510	VAL	0	-0.005	0.008	34.942	-0.023	-0.023	0.000	0.000	0.000	0.000
348	B	511	GLY	0	-0.014	-0.009	37.887	-0.152	-0.152	0.000	0.000	0.000	0.000
349	B	512	SER	0	-0.027	-0.025	40.987	0.076	0.076	0.000	0.000	0.000	0.000
350	B	513	PHE	0	0.086	0.051	35.152	0.063	0.063	0.000	0.000	0.000	0.000
351	B	514	GLU	-1	-0.851	-0.931	40.099	7.321	7.321	0.000	0.000	0.000	0.000
352	B	515	THR	0	-0.007	-0.024	42.650	0.058	0.058	0.000	0.000	0.000	0.000
353	B	516	GLN	0	-0.076	-0.022	38.342	0.184	0.184	0.000	0.000	0.000	0.000
354	B	517	PHE	0	0.075	0.018	35.831	-0.045	-0.045	0.000	0.000	0.000	0.000
355	B	518	ILE	0	0.020	0.010	39.137	0.078	0.078	0.000	0.000	0.000	0.000
356	B	519	LYS	1	0.783	0.875	41.827	-7.643	-7.643	0.000	0.000	0.000	0.000
357	B	520	ASP	-1	-0.840	-0.914	37.614	8.058	8.058	0.000	0.000	0.000	0.000
358	B	521	LEU	0	0.004	0.011	38.004	0.157	0.157	0.000	0.000	0.000	0.000
359	B	522	ARG	1	0.861	0.925	39.280	-6.879	-6.879	0.000	0.000	0.000	0.000
360	B	523	GLU	-1	-0.886	-0.930	36.822	8.752	8.752	0.000	0.000	0.000	0.000
361	B	524	ALA	0	0.089	0.047	36.067	-0.009	-0.009	0.000	0.000	0.000	0.000
362	B	525	VAL	0	-0.094	-0.037	37.627	0.057	0.057	0.000	0.000	0.000	0.000
363	B	526	ILE	0	-0.126	-0.051	39.668	-0.195	-0.195	0.000	0.000	0.000	0.000

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