FMO DATABASE

FMODB ID: 9G6L2

Calculation Name: 4U6U-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U6U

Chain ID: B

ChEMBL ID:

UniProt ID: Q6CLE2

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3420770.512738
FMO2-HF: Nuclear repulsion	3308766.315016
FMO2-HF: Total energy	-112004.197722
FMO2-MP2: Total energy	-112327.455251

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:105:GLN)

Summations of interaction energy for fragment #1(B:105:GLN)

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.
-0.093	5.538	2.795	-2.869	-5.555	0.012

Interaction energy analysis for fragmet #1(B:105:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.014

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	107	ILE	0	-0.030	-0.024	3.091	-0.511	2.928	0.092	-1.610	-1.920	0.005
4	B	108	LEU	0	-0.037	-0.011	2.289	-1.529	0.503	2.704	-1.244	-3.491	0.007
5	B	109	GLU	-1	-0.851	-0.917	4.515	-0.933	-0.773	-0.001	-0.015	-0.144	0.000
6	B	110	PRO	0	-0.020	-0.018	6.663	0.534	0.534	0.000	0.000	0.000	0.000
7	B	111	PHE	0	0.010	0.014	7.426	0.263	0.263	0.000	0.000	0.000	0.000
8	B	112	GLU	-1	-0.879	-0.951	6.938	1.327	1.327	0.000	0.000	0.000	0.000
9	B	113	ARG	1	0.914	0.960	10.303	0.484	0.484	0.000	0.000	0.000	0.000
10	B	114	ALA	0	0.018	0.006	12.258	0.088	0.088	0.000	0.000	0.000	0.000
11	B	115	LEU	0	0.059	0.031	12.530	0.068	0.068	0.000	0.000	0.000	0.000
12	B	116	LYS	1	0.934	0.984	14.393	-0.030	-0.030	0.000	0.000	0.000	0.000
13	B	117	LEU	0	0.012	-0.012	16.302	0.031	0.031	0.000	0.000	0.000	0.000
14	B	118	GLN	0	0.025	0.021	17.254	0.020	0.020	0.000	0.000	0.000	0.000
15	B	119	THR	0	-0.040	-0.014	18.179	0.036	0.036	0.000	0.000	0.000	0.000
16	B	120	VAL	0	-0.036	-0.026	20.458	0.017	0.017	0.000	0.000	0.000	0.000
17	B	121	SER	0	0.030	0.013	22.182	0.004	0.004	0.000	0.000	0.000	0.000
18	B	122	SER	0	-0.040	-0.022	23.019	0.005	0.005	0.000	0.000	0.000	0.000
19	B	123	LYS	1	0.990	0.993	23.356	-0.055	-0.055	0.000	0.000	0.000	0.000
20	B	124	ILE	0	0.011	0.022	25.667	0.007	0.007	0.000	0.000	0.000	0.000
21	B	125	HIS	0	0.043	0.024	28.069	0.003	0.003	0.000	0.000	0.000	0.000
22	B	126	GLN	0	0.010	-0.003	27.612	0.003	0.003	0.000	0.000	0.000	0.000
23	B	127	THR	0	0.001	-0.009	30.400	0.007	0.007	0.000	0.000	0.000	0.000
24	B	128	THR	0	0.011	0.005	32.431	0.002	0.002	0.000	0.000	0.000	0.000
25	B	129	THR	0	-0.010	0.002	33.429	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	130	LEU	0	-0.006	0.015	35.363	0.002	0.002	0.000	0.000	0.000	0.000
27	B	131	LEU	0	0.043	0.026	36.829	0.002	0.002	0.000	0.000	0.000	0.000
28	B	132	ARG	1	0.918	0.945	35.846	0.059	0.059	0.000	0.000	0.000	0.000
29	B	133	SER	0	0.006	0.005	39.272	0.001	0.001	0.000	0.000	0.000	0.000
30	B	134	SER	0	0.024	-0.001	40.819	0.004	0.004	0.000	0.000	0.000	0.000
31	B	135	LEU	0	-0.045	-0.008	42.751	0.002	0.002	0.000	0.000	0.000	0.000
32	B	136	ILE	0	0.032	0.005	43.089	0.001	0.001	0.000	0.000	0.000	0.000
33	B	137	TYR	0	-0.037	-0.051	45.804	0.001	0.001	0.000	0.000	0.000	0.000
34	B	138	VAL	0	0.044	0.019	47.161	0.001	0.001	0.000	0.000	0.000	0.000
35	B	139	HIS	0	-0.002	0.008	48.228	0.000	0.000	0.000	0.000	0.000	0.000
36	B	140	MET	0	-0.053	-0.013	48.650	0.000	0.000	0.000	0.000	0.000	0.000
37	B	141	ILE	0	0.031	0.012	51.384	0.001	0.001	0.000	0.000	0.000	0.000
38	B	142	SER	0	-0.038	-0.029	52.534	0.001	0.001	0.000	0.000	0.000	0.000
39	B	143	GLN	0	-0.030	-0.021	54.666	0.001	0.001	0.000	0.000	0.000	0.000
40	B	144	LEU	0	-0.029	-0.020	55.802	0.000	0.000	0.000	0.000	0.000	0.000
41	B	145	GLN	0	-0.012	-0.016	56.679	0.001	0.001	0.000	0.000	0.000	0.000
42	B	146	MET	0	-0.049	0.000	58.509	0.000	0.000	0.000	0.000	0.000	0.000
43	B	147	MET	0	-0.076	-0.035	59.291	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	148	PRO	0	0.028	0.026	63.025	0.001	0.001	0.000	0.000	0.000	0.000
45	B	149	LEU	0	-0.025	-0.026	66.041	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	150	GLU	-1	-0.892	-0.932	68.586	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	151	THR	0	-0.018	-0.022	70.213	0.000	0.000	0.000	0.000	0.000	0.000
48	B	152	ASP	-1	-0.826	-0.909	72.708	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	153	SER	0	0.001	0.020	75.206	0.000	0.000	0.000	0.000	0.000	0.000
50	B	154	THR	0	-0.006	-0.036	75.457	0.000	0.000	0.000	0.000	0.000	0.000
51	B	155	ASP	-1	-0.804	-0.880	75.565	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	156	ASP	-1	-0.875	-0.918	75.258	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	157	ALA	0	-0.009	-0.015	73.019	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	158	ALA	0	0.038	0.022	71.327	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	159	LEU	0	-0.015	0.000	69.685	0.000	0.000	0.000	0.000	0.000	0.000
56	B	160	ALA	0	-0.006	-0.014	68.787	0.000	0.000	0.000	0.000	0.000	0.000
57	B	161	CYS	0	-0.069	-0.021	66.842	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	162	GLY	0	0.090	0.033	65.375	0.000	0.000	0.000	0.000	0.000	0.000
59	B	163	LEU	0	-0.001	-0.016	64.455	0.000	0.000	0.000	0.000	0.000	0.000
60	B	164	LYS	1	0.930	0.979	61.868	0.017	0.017	0.000	0.000	0.000	0.000
61	B	165	ILE	0	0.036	0.028	60.371	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	166	ALA	0	-0.002	-0.008	59.783	0.001	0.001	0.000	0.000	0.000	0.000
63	B	167	ALA	0	0.005	0.004	58.474	0.000	0.000	0.000	0.000	0.000	0.000
64	B	168	LEU	0	-0.001	-0.007	54.616	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	169	HIS	0	0.043	0.017	54.875	0.000	0.000	0.000	0.000	0.000	0.000
66	B	170	SER	0	0.010	0.014	54.579	0.002	0.002	0.000	0.000	0.000	0.000
67	B	171	GLN	0	-0.004	0.000	51.526	0.000	0.000	0.000	0.000	0.000	0.000
68	B	172	LEU	0	-0.005	-0.010	50.289	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	173	LYS	1	0.829	0.903	49.487	0.006	0.006	0.000	0.000	0.000	0.000
70	B	174	ILE	0	0.027	0.018	47.856	0.001	0.001	0.000	0.000	0.000	0.000
71	B	175	ASN	0	-0.032	-0.017	44.509	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	176	ILE	0	-0.023	-0.018	44.464	0.000	0.000	0.000	0.000	0.000	0.000
73	B	177	ALA	0	-0.026	-0.002	44.506	0.003	0.003	0.000	0.000	0.000	0.000
74	B	178	ALA	0	-0.014	-0.002	42.758	0.000	0.000	0.000	0.000	0.000	0.000
75	B	179	ASN	0	-0.023	-0.022	37.940	0.002	0.002	0.000	0.000	0.000	0.000
76	B	180	PRO	0	0.087	0.049	39.595	0.002	0.002	0.000	0.000	0.000	0.000
77	B	181	ASN	0	-0.054	-0.036	36.344	0.009	0.009	0.000	0.000	0.000	0.000
78	B	182	LEU	0	-0.002	0.001	39.421	0.003	0.003	0.000	0.000	0.000	0.000
79	B	183	ALA	0	0.041	0.029	42.327	0.002	0.002	0.000	0.000	0.000	0.000
80	B	184	THR	0	-0.035	-0.029	40.365	0.003	0.003	0.000	0.000	0.000	0.000
81	B	185	LEU	0	-0.018	0.006	39.147	0.004	0.004	0.000	0.000	0.000	0.000
82	B	186	GLN	0	0.041	0.005	42.856	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	187	LEU	0	0.017	0.019	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	188	ILE	0	0.052	0.036	44.088	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	189	LYS	1	0.915	0.952	45.608	-0.020	-0.020	0.000	0.000	0.000	0.000
86	B	190	SER	0	-0.020	-0.013	49.185	0.000	0.000	0.000	0.000	0.000	0.000
87	B	191	CYS	0	0.006	0.019	50.627	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	192	GLU	-1	-0.845	-0.899	50.717	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	193	ASN	0	-0.065	-0.062	52.780	0.000	0.000	0.000	0.000	0.000	0.000
90	B	194	ASN	0	-0.012	-0.008	54.486	0.000	0.000	0.000	0.000	0.000	0.000
91	B	195	VAL	0	-0.009	0.004	55.503	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	196	VAL	0	0.005	0.002	53.637	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	197	SER	0	-0.008	0.000	56.716	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	198	PRO	0	0.010	0.008	58.397	0.000	0.000	0.000	0.000	0.000	0.000
95	B	199	ASN	0	0.087	0.049	59.931	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	200	ARG	1	0.873	0.933	57.816	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	201	GLN	0	-0.003	-0.011	61.143	0.000	0.000	0.000	0.000	0.000	0.000
98	B	202	GLU	-1	-0.953	-0.970	63.963	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	203	LEU	0	0.011	0.009	63.361	0.000	0.000	0.000	0.000	0.000	0.000
100	B	204	LEU	0	0.004	-0.013	62.346	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	205	ARG	1	0.930	0.994	65.998	0.000	0.000	0.000	0.000	0.000	0.000
102	B	206	TYR	0	0.012	0.015	68.619	0.000	0.000	0.000	0.000	0.000	0.000
103	B	207	LEU	0	-0.007	-0.002	65.238	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	208	SER	0	0.005	-0.011	69.565	0.000	0.000	0.000	0.000	0.000	0.000
105	B	209	THR	0	-0.030	-0.026	71.214	0.000	0.000	0.000	0.000	0.000	0.000
106	B	210	ASN	0	-0.005	-0.008	72.764	0.000	0.000	0.000	0.000	0.000	0.000
107	B	211	LEU	0	0.007	0.016	70.865	0.000	0.000	0.000	0.000	0.000	0.000
108	B	212	THR	0	-0.014	-0.033	74.248	0.000	0.000	0.000	0.000	0.000	0.000
109	B	213	ARG	1	0.818	0.893	75.949	0.004	0.004	0.000	0.000	0.000	0.000
110	B	214	ASP	-1	-0.833	-0.905	76.864	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	215	CYS	0	-0.037	-0.024	76.283	0.000	0.000	0.000	0.000	0.000	0.000
112	B	216	LEU	0	-0.052	-0.020	79.179	0.000	0.000	0.000	0.000	0.000	0.000
113	B	217	ASN	0	0.013	0.008	82.073	0.000	0.000	0.000	0.000	0.000	0.000
114	B	218	ASN	0	0.072	0.046	83.602	0.000	0.000	0.000	0.000	0.000	0.000
115	B	219	LEU	0	0.045	0.020	84.921	0.000	0.000	0.000	0.000	0.000	0.000
116	B	220	LYS	1	0.868	0.930	80.013	0.006	0.006	0.000	0.000	0.000	0.000
117	B	221	MET	0	-0.025	0.009	77.562	0.000	0.000	0.000	0.000	0.000	0.000
118	B	222	GLU	-1	-0.796	-0.884	80.839	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	223	ASN	0	-0.061	-0.041	83.159	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	224	ASN	0	-0.031	-0.020	77.734	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	225	PRO	0	0.089	0.044	77.626	0.000	0.000	0.000	0.000	0.000	0.000
122	B	226	LYS	1	0.945	0.974	74.392	0.013	0.013	0.000	0.000	0.000	0.000
123	B	227	ARG	1	0.821	0.906	73.096	0.008	0.008	0.000	0.000	0.000	0.000
124	B	228	ILE	0	0.054	0.035	72.957	0.000	0.000	0.000	0.000	0.000	0.000
125	B	229	VAL	0	0.003	-0.009	70.219	0.000	0.000	0.000	0.000	0.000	0.000
126	B	230	THR	0	-0.049	-0.029	68.431	0.000	0.000	0.000	0.000	0.000	0.000
127	B	231	LEU	0	-0.005	-0.004	68.193	0.000	0.000	0.000	0.000	0.000	0.000
128	B	232	ILE	0	0.006	0.003	68.282	0.001	0.001	0.000	0.000	0.000	0.000
129	B	233	LYS	1	0.899	0.946	65.110	0.013	0.013	0.000	0.000	0.000	0.000
130	B	234	ALA	0	0.003	0.021	63.944	0.000	0.000	0.000	0.000	0.000	0.000
131	B	235	LEU	0	0.000	-0.001	63.481	0.000	0.000	0.000	0.000	0.000	0.000
132	B	236	TYR	0	0.001	-0.012	60.426	0.001	0.001	0.000	0.000	0.000	0.000
133	B	237	THR	0	-0.048	-0.037	58.675	0.000	0.000	0.000	0.000	0.000	0.000
134	B	238	LEU	0	-0.023	0.006	58.859	0.000	0.000	0.000	0.000	0.000	0.000
135	B	239	SER	0	-0.039	-0.070	59.460	0.001	0.001	0.000	0.000	0.000	0.000
136	B	240	PRO	0	0.035	0.038	59.084	0.000	0.000	0.000	0.000	0.000	0.000
137	B	241	VAL	0	0.009	0.003	61.689	0.000	0.000	0.000	0.000	0.000	0.000
138	B	242	ASP	-1	-0.775	-0.859	63.404	0.003	0.003	0.000	0.000	0.000	0.000
139	B	243	LEU	0	-0.005	0.024	65.529	0.000	0.000	0.000	0.000	0.000	0.000
140	B	244	PHE	0	-0.007	-0.009	63.676	0.000	0.000	0.000	0.000	0.000	0.000
141	B	245	ASP	-1	-0.812	-0.896	67.583	0.005	0.005	0.000	0.000	0.000	0.000
142	B	246	THR	0	-0.064	-0.035	69.395	0.000	0.000	0.000	0.000	0.000	0.000
143	B	247	ILE	0	0.005	-0.016	71.134	0.000	0.000	0.000	0.000	0.000	0.000
144	B	248	ASP	-1	-0.763	-0.835	70.866	0.003	0.003	0.000	0.000	0.000	0.000
145	B	249	LYS	1	0.831	0.900	71.113	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	250	VAL	0	-0.004	0.005	75.678	0.000	0.000	0.000	0.000	0.000	0.000
147	B	251	LEU	0	0.025	0.009	76.736	0.000	0.000	0.000	0.000	0.000	0.000
148	B	252	SER	0	0.011	-0.016	77.948	0.000	0.000	0.000	0.000	0.000	0.000
149	B	253	SER	0	-0.046	-0.010	79.758	0.000	0.000	0.000	0.000	0.000	0.000
150	B	254	LYS	1	0.853	0.940	80.832	0.002	0.002	0.000	0.000	0.000	0.000
151	B	255	ILE	0	0.003	0.009	80.751	0.000	0.000	0.000	0.000	0.000	0.000
152	B	256	GLN	0	0.020	0.023	84.045	0.000	0.000	0.000	0.000	0.000	0.000
153	B	257	THR	0	-0.014	-0.020	85.723	0.000	0.000	0.000	0.000	0.000	0.000
154	B	258	THR	0	0.046	0.025	87.476	0.000	0.000	0.000	0.000	0.000	0.000
155	B	259	ALA	0	0.007	0.005	88.233	0.000	0.000	0.000	0.000	0.000	0.000
156	B	260	GLN	0	-0.032	-0.015	89.640	0.000	0.000	0.000	0.000	0.000	0.000
157	B	261	VAL	0	-0.012	-0.008	91.883	0.000	0.000	0.000	0.000	0.000	0.000
158	B	262	LEU	0	0.028	0.033	91.347	0.000	0.000	0.000	0.000	0.000	0.000
159	B	263	SER	0	-0.003	-0.052	93.683	0.000	0.000	0.000	0.000	0.000	0.000
160	B	264	LYS	1	0.860	0.935	94.166	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	265	THR	0	-0.002	-0.005	97.995	0.000	0.000	0.000	0.000	0.000	0.000
162	B	266	ILE	0	-0.006	0.010	96.578	0.000	0.000	0.000	0.000	0.000	0.000
163	B	267	THR	0	-0.051	-0.031	100.874	0.000	0.000	0.000	0.000	0.000	0.000
164	B	268	SER	0	-0.024	-0.012	103.029	0.000	0.000	0.000	0.000	0.000	0.000
165	B	269	ILE	0	0.049	0.032	102.217	0.000	0.000	0.000	0.000	0.000	0.000
166	B	270	ARG	1	0.892	0.932	104.282	0.000	0.000	0.000	0.000	0.000	0.000
167	B	271	ASN	0	0.018	0.020	102.649	0.000	0.000	0.000	0.000	0.000	0.000
168	B	272	PHE	0	-0.009	-0.001	96.518	0.000	0.000	0.000	0.000	0.000	0.000
169	B	273	ASN	0	0.019	0.003	99.116	0.000	0.000	0.000	0.000	0.000	0.000
170	B	274	LEU	0	0.017	0.027	98.551	0.000	0.000	0.000	0.000	0.000	0.000
171	B	275	SER	0	0.031	0.011	95.978	0.000	0.000	0.000	0.000	0.000	0.000
172	B	276	LEU	0	-0.039	-0.008	93.821	0.000	0.000	0.000	0.000	0.000	0.000
173	B	277	ASP	-1	-0.802	-0.906	93.934	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	278	ASP	-1	-0.900	-0.954	93.037	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	279	ALA	0	-0.090	-0.059	90.356	0.000	0.000	0.000	0.000	0.000	0.000
176	B	280	MET	0	0.038	0.014	89.164	0.000	0.000	0.000	0.000	0.000	0.000
177	B	281	GLU	-1	-0.886	-0.926	88.986	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	282	ASN	0	-0.054	-0.041	85.760	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	283	ARG	1	0.822	0.881	84.895	0.003	0.003	0.000	0.000	0.000	0.000
180	B	284	ASN	0	0.039	0.013	84.266	0.000	0.000	0.000	0.000	0.000	0.000
181	B	285	SER	0	-0.042	-0.020	83.628	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	286	ILE	0	-0.066	-0.040	79.550	0.000	0.000	0.000	0.000	0.000	0.000
183	B	287	LEU	0	-0.019	-0.009	79.526	0.000	0.000	0.000	0.000	0.000	0.000
184	B	288	THR	0	-0.019	-0.037	79.722	0.000	0.000	0.000	0.000	0.000	0.000
185	B	289	LEU	0	0.010	0.003	75.644	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	290	GLN	0	0.095	0.009	74.944	0.000	0.000	0.000	0.000	0.000	0.000
187	B	291	ASN	0	0.048	0.027	74.331	0.000	0.000	0.000	0.000	0.000	0.000
188	B	292	LEU	0	-0.076	-0.016	73.650	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	293	MET	0	0.048	0.019	70.251	0.000	0.000	0.000	0.000	0.000	0.000
190	B	294	ALA	0	-0.002	-0.001	69.664	0.000	0.000	0.000	0.000	0.000	0.000
191	B	295	ALA	0	-0.009	0.014	69.791	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	296	CYS	0	-0.100	-0.048	66.979	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	297	ALA	0	0.030	0.012	63.979	0.001	0.001	0.000	0.000	0.000	0.000
194	B	298	ILE	0	-0.023	-0.008	59.620	0.000	0.000	0.000	0.000	0.000	0.000
195	B	299	GLU	-1	-0.926	-0.952	53.117	-0.014	-0.014	0.000	0.000	0.000	0.000
196	B	300	GLY	0	0.030	0.034	57.279	0.001	0.001	0.000	0.000	0.000	0.000
197	B	301	ASN	0	-0.020	-0.025	58.016	0.001	0.001	0.000	0.000	0.000	0.000
198	B	302	THR	0	-0.042	-0.026	61.358	0.001	0.001	0.000	0.000	0.000	0.000
199	B	303	ASN	0	0.036	0.012	63.974	0.000	0.000	0.000	0.000	0.000	0.000
200	B	304	THR	0	-0.002	-0.012	65.216	0.001	0.001	0.000	0.000	0.000	0.000
201	B	305	LEU	0	0.007	0.020	66.842	0.001	0.001	0.000	0.000	0.000	0.000
202	B	306	ARG	1	0.953	0.969	64.527	0.007	0.007	0.000	0.000	0.000	0.000
203	B	307	ASN	0	0.020	0.014	61.457	0.002	0.002	0.000	0.000	0.000	0.000
204	B	308	TYR	0	-0.003	-0.028	65.293	0.001	0.001	0.000	0.000	0.000	0.000
205	B	309	LEU	0	-0.045	-0.023	67.954	0.001	0.001	0.000	0.000	0.000	0.000
206	B	310	SER	0	-0.067	-0.032	64.891	0.001	0.001	0.000	0.000	0.000	0.000
207	B	311	GLN	0	-0.026	-0.007	61.657	0.002	0.002	0.000	0.000	0.000	0.000
208	B	312	ARG	1	0.798	0.879	66.255	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	313	LYS	1	0.940	0.965	69.949	-0.008	-0.008	0.000	0.000	0.000	0.000
210	B	314	PHE	0	-0.024	-0.007	72.335	0.000	0.000	0.000	0.000	0.000	0.000
211	B	315	SER	0	0.027	-0.006	73.097	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	316	SER	0	0.012	-0.001	75.036	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	317	LEU	0	0.018	0.001	74.201	0.001	0.001	0.000	0.000	0.000	0.000
214	B	318	ILE	0	0.030	0.025	77.757	0.000	0.000	0.000	0.000	0.000	0.000
215	B	319	ASP	-1	-0.802	-0.850	78.806	0.002	0.002	0.000	0.000	0.000	0.000
216	B	320	GLN	0	0.016	-0.006	76.829	0.001	0.001	0.000	0.000	0.000	0.000
217	B	321	PHE	0	-0.002	-0.002	79.931	0.001	0.001	0.000	0.000	0.000	0.000
218	B	322	TRP	0	0.056	0.002	82.515	0.001	0.001	0.000	0.000	0.000	0.000
219	B	323	SER	0	0.023	0.030	81.971	0.001	0.001	0.000	0.000	0.000	0.000
220	B	324	LYS	1	0.874	0.943	78.459	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	325	VAL	0	0.010	0.011	83.887	0.000	0.000	0.000	0.000	0.000	0.000
222	B	326	THR	0	0.009	-0.003	87.200	0.000	0.000	0.000	0.000	0.000	0.000
223	B	327	ASN	0	-0.045	-0.025	84.853	0.000	0.000	0.000	0.000	0.000	0.000
224	B	328	SER	0	-0.058	-0.028	87.175	0.000	0.000	0.000	0.000	0.000	0.000
225	B	329	PHE	0	0.057	0.026	88.851	0.000	0.000	0.000	0.000	0.000	0.000
226	B	330	LYS	1	0.841	0.909	90.616	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	331	ARG	1	0.800	0.888	89.455	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	332	ASP	-1	-0.792	-0.854	92.657	0.004	0.004	0.000	0.000	0.000	0.000
229	B	333	PHE	0	0.022	0.002	95.341	0.000	0.000	0.000	0.000	0.000	0.000
230	B	334	GLU	-1	-0.739	-0.853	94.730	0.004	0.004	0.000	0.000	0.000	0.000
231	B	335	MET	0	-0.022	0.004	96.017	0.000	0.000	0.000	0.000	0.000	0.000
232	B	336	SER	0	-0.045	-0.036	97.970	0.000	0.000	0.000	0.000	0.000	0.000
233	B	337	TYR	0	0.015	-0.002	100.586	0.000	0.000	0.000	0.000	0.000	0.000
234	B	338	ASN	0	-0.016	-0.024	99.321	0.000	0.000	0.000	0.000	0.000	0.000
235	B	339	ARG	1	0.870	0.957	101.063	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	340	GLY	0	0.065	0.048	103.646	0.000	0.000	0.000	0.000	0.000	0.000
237	B	341	GLY	0	-0.038	-0.033	106.795	0.000	0.000	0.000	0.000	0.000	0.000
238	B	342	PRO	0	0.006	-0.017	108.262	0.000	0.000	0.000	0.000	0.000	0.000
239	B	343	VAL	0	0.037	0.024	104.115	0.000	0.000	0.000	0.000	0.000	0.000
240	B	344	GLY	0	0.073	0.070	104.643	0.000	0.000	0.000	0.000	0.000	0.000
241	B	345	LYS	1	0.886	0.927	105.575	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	346	SER	0	-0.086	-0.046	106.670	0.000	0.000	0.000	0.000	0.000	0.000
243	B	347	LEU	0	0.035	0.015	101.066	0.000	0.000	0.000	0.000	0.000	0.000
244	B	348	GLN	0	0.047	0.033	105.403	0.000	0.000	0.000	0.000	0.000	0.000
245	B	349	SER	0	-0.062	-0.041	107.517	0.000	0.000	0.000	0.000	0.000	0.000
246	B	350	ASN	0	-0.038	-0.024	107.030	0.000	0.000	0.000	0.000	0.000	0.000
247	B	351	SER	0	0.050	0.029	105.181	0.000	0.000	0.000	0.000	0.000	0.000
248	B	352	ASN	0	0.004	-0.005	104.715	0.000	0.000	0.000	0.000	0.000	0.000
249	B	353	LEU	0	0.026	0.019	105.150	0.000	0.000	0.000	0.000	0.000	0.000
250	B	354	ILE	0	0.008	0.008	100.184	0.000	0.000	0.000	0.000	0.000	0.000
251	B	355	TYR	0	0.031	-0.006	98.934	0.000	0.000	0.000	0.000	0.000	0.000
252	B	356	GLU	-1	-0.868	-0.902	101.181	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	357	ALA	0	-0.016	-0.014	101.081	0.000	0.000	0.000	0.000	0.000	0.000
254	B	358	ILE	0	0.010	-0.008	95.963	0.000	0.000	0.000	0.000	0.000	0.000
255	B	359	SER	0	-0.016	-0.022	97.492	0.000	0.000	0.000	0.000	0.000	0.000
256	B	360	LYS	1	0.799	0.878	98.885	0.001	0.001	0.000	0.000	0.000	0.000
257	B	361	CYS	0	-0.044	-0.001	95.853	0.000	0.000	0.000	0.000	0.000	0.000
258	B	362	PHE	0	-0.003	-0.013	90.234	0.000	0.000	0.000	0.000	0.000	0.000
259	B	363	GLY	0	-0.003	0.002	94.115	0.000	0.000	0.000	0.000	0.000	0.000
260	B	364	GLU	-1	-0.958	-0.971	96.248	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	365	ASN	0	-0.052	-0.059	93.615	0.000	0.000	0.000	0.000	0.000	0.000
262	B	366	ASP	-1	-0.823	-0.899	92.235	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	367	PRO	0	-0.045	-0.020	92.173	0.000	0.000	0.000	0.000	0.000	0.000
264	B	368	SER	0	-0.010	-0.006	92.895	0.000	0.000	0.000	0.000	0.000	0.000
265	B	369	ASN	0	0.007	0.003	91.704	0.000	0.000	0.000	0.000	0.000	0.000
266	B	370	GLU	-1	-0.969	-0.979	84.888	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	371	LEU	0	-0.018	-0.001	87.459	0.000	0.000	0.000	0.000	0.000	0.000
268	B	372	GLN	0	0.017	-0.002	88.172	0.001	0.001	0.000	0.000	0.000	0.000
269	B	373	GLY	0	0.030	0.020	86.793	0.000	0.000	0.000	0.000	0.000	0.000
270	B	374	GLU	-1	-0.817	-0.889	85.472	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	375	LEU	0	0.021	0.021	87.786	0.000	0.000	0.000	0.000	0.000	0.000
272	B	376	GLN	0	0.011	-0.004	89.246	0.001	0.001	0.000	0.000	0.000	0.000
273	B	377	TYR	0	-0.107	-0.061	82.145	0.001	0.001	0.000	0.000	0.000	0.000
274	B	378	ILE	0	0.039	0.022	89.210	0.000	0.000	0.000	0.000	0.000	0.000
275	B	379	LEU	0	0.028	0.008	92.270	0.000	0.000	0.000	0.000	0.000	0.000
276	B	380	LYS	1	0.904	0.963	87.712	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	381	ALA	0	-0.046	-0.019	91.961	0.000	0.000	0.000	0.000	0.000	0.000
278	B	382	VAL	0	-0.033	-0.001	93.504	0.000	0.000	0.000	0.000	0.000	0.000
279	B	383	SER	0	-0.008	-0.008	95.592	0.000	0.000	0.000	0.000	0.000	0.000
280	B	384	ILE	0	-0.023	-0.021	97.710	0.000	0.000	0.000	0.000	0.000	0.000
281	B	385	LEU	0	-0.032	-0.008	100.236	0.000	0.000	0.000	0.000	0.000	0.000
282	B	386	ASP	-1	-0.962	-0.953	101.623	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:105:GLN)