FMO DATABASE

FMODB ID: 82VNY

Calculation Name: 3USY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3USY

Chain ID: A

ChEMBL ID:

UniProt ID: O25119

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2318761.545904
FMO2-HF: Nuclear repulsion	2230240.960301
FMO2-HF: Total energy	-88520.585603
FMO2-MP2: Total energy	-88778.294303

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(A:110:GLY)

Summations of interaction energy for fragment #1(A:110:GLY)

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.
-3.373	-12.588	21.017	-7.589	-4.215	-0.034

Interaction energy analysis for fragmet #1(A:110:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.013

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	A	112	LEU	0	0.060	0.049	3.837	-0.274	1.277	-0.006	-0.860	-0.685	0.005
4	A	113	GLY	0	-0.038	-0.012	6.566	0.525	0.525	0.000	0.000	0.000	0.000
5	A	114	SER	0	-0.004	-0.047	9.520	0.089	0.089	0.000	0.000	0.000	0.000
6	A	115	MET	0	-0.052	-0.031	12.733	0.124	0.124	0.000	0.000	0.000	0.000
7	A	116	GLN	0	0.054	0.021	16.266	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	117	LYS	1	0.936	0.974	18.185	0.331	0.331	0.000	0.000	0.000	0.000
9	A	118	ASN	0	-0.077	-0.051	15.376	0.107	0.107	0.000	0.000	0.000	0.000
10	A	119	PHE	0	0.060	0.012	15.371	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	120	ALA	0	0.036	0.030	19.213	0.007	0.007	0.000	0.000	0.000	0.000
12	A	121	TYR	0	-0.060	-0.052	21.203	0.009	0.009	0.000	0.000	0.000	0.000
13	A	122	LEU	0	0.018	0.002	18.075	0.032	0.032	0.000	0.000	0.000	0.000
14	A	123	GLY	0	0.007	0.019	22.019	0.008	0.008	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.906	0.945	23.021	0.235	0.235	0.000	0.000	0.000	0.000
16	A	125	ILE	0	-0.015	0.005	23.995	0.023	0.023	0.000	0.000	0.000	0.000
17	A	126	LYS	1	0.901	0.953	24.924	0.190	0.190	0.000	0.000	0.000	0.000
18	A	127	PRO	0	0.063	0.028	22.246	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	128	GLN	0	0.029	0.018	23.788	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	129	GLN	0	0.010	-0.001	26.372	0.003	0.003	0.000	0.000	0.000	0.000
21	A	130	LEU	0	0.024	0.020	19.982	0.002	0.002	0.000	0.000	0.000	0.000
22	A	131	ALA	0	0.016	0.002	22.101	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	132	ASP	-1	-0.957	-0.974	23.133	-0.226	-0.226	0.000	0.000	0.000	0.000
24	A	133	PHE	0	-0.043	-0.016	24.222	0.003	0.003	0.000	0.000	0.000	0.000
25	A	134	ILE	0	-0.066	-0.049	18.538	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	135	ILE	0	0.042	0.028	21.009	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	136	ASN	0	-0.031	-0.023	22.460	0.007	0.007	0.000	0.000	0.000	0.000
28	A	137	GLU	-1	-0.929	-0.944	19.300	-0.390	-0.390	0.000	0.000	0.000	0.000
29	A	138	HIS	0	0.037	0.016	14.217	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	139	PRO	0	0.096	0.031	13.891	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	140	GLN	0	0.021	0.013	9.689	0.061	0.061	0.000	0.000	0.000	0.000
32	A	141	THR	0	-0.024	-0.015	12.149	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	142	ILE	0	0.028	0.019	14.905	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	143	ALA	0	0.013	0.014	9.562	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	144	LEU	0	-0.039	-0.018	10.627	-0.097	-0.097	0.000	0.000	0.000	0.000
36	A	145	ILE	0	-0.011	-0.002	11.907	0.007	0.007	0.000	0.000	0.000	0.000
37	A	146	LEU	0	0.024	0.001	13.030	0.049	0.049	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.002	0.000	9.441	0.041	0.041	0.000	0.000	0.000	0.000
39	A	148	HIS	0	-0.044	0.004	11.249	0.056	0.056	0.000	0.000	0.000	0.000
40	A	149	MET	0	-0.072	-0.015	14.281	0.135	0.135	0.000	0.000	0.000	0.000
41	A	150	GLU	-1	-0.922	-0.957	14.968	-0.414	-0.414	0.000	0.000	0.000	0.000
42	A	151	ALA	0	0.024	-0.006	14.868	0.011	0.011	0.000	0.000	0.000	0.000
43	A	152	PRO	0	0.019	0.014	16.125	0.003	0.003	0.000	0.000	0.000	0.000
44	A	153	ASN	0	0.055	0.026	19.709	0.030	0.030	0.000	0.000	0.000	0.000
45	A	154	ALA	0	0.021	0.022	14.862	0.010	0.010	0.000	0.000	0.000	0.000
46	A	155	ALA	0	0.006	-0.004	17.006	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	156	GLU	-1	-0.840	-0.921	17.842	-0.233	-0.233	0.000	0.000	0.000	0.000
48	A	157	THR	0	-0.014	-0.009	18.642	0.024	0.024	0.000	0.000	0.000	0.000
49	A	158	LEU	0	0.008	-0.005	14.399	0.020	0.020	0.000	0.000	0.000	0.000
50	A	159	SER	0	-0.081	-0.050	18.352	0.033	0.033	0.000	0.000	0.000	0.000
51	A	160	TYR	0	-0.060	-0.040	21.399	0.039	0.039	0.000	0.000	0.000	0.000
52	A	161	PHE	0	-0.002	0.007	19.386	0.003	0.003	0.000	0.000	0.000	0.000
53	A	162	PRO	0	0.066	0.022	21.492	0.015	0.015	0.000	0.000	0.000	0.000
54	A	163	ASP	-1	-0.840	-0.931	19.928	-0.227	-0.227	0.000	0.000	0.000	0.000
55	A	164	GLU	-1	-0.927	-0.950	18.514	-0.199	-0.199	0.000	0.000	0.000	0.000
56	A	165	MET	0	0.008	0.004	17.538	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	166	LYS	1	0.785	0.900	15.696	0.177	0.177	0.000	0.000	0.000	0.000
58	A	167	ALA	0	0.005	0.026	14.277	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	168	GLU	-1	-0.864	-0.945	12.559	-0.580	-0.580	0.000	0.000	0.000	0.000
60	A	169	ILE	0	-0.036	-0.029	11.782	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	170	SER	0	-0.019	-0.024	10.061	-0.277	-0.277	0.000	0.000	0.000	0.000
62	A	171	ILE	0	-0.022	-0.008	8.028	-0.305	-0.305	0.000	0.000	0.000	0.000
63	A	172	ARG	1	0.863	0.923	6.924	0.536	0.536	0.000	0.000	0.000	0.000
64	A	173	MET	0	-0.012	-0.010	6.774	-0.434	-0.434	0.000	0.000	0.000	0.000
65	A	174	ALA	0	-0.020	0.008	3.912	-1.515	-1.076	0.000	-0.332	-0.108	-0.001
66	A	175	ASN	0	-0.038	-0.016	1.724	-1.576	-12.630	21.017	-6.688	-3.276	-0.038
67	A	176	LEU	0	0.022	0.039	3.257	2.717	2.594	0.007	0.301	-0.185	0.000
68	A	177	GLY	0	0.044	0.035	5.634	0.344	0.344	0.000	0.000	0.000	0.000
69	A	178	GLU	-1	-0.946	-1.015	4.591	-3.412	-3.440	-0.001	-0.010	0.039	0.000
70	A	179	ILE	0	-0.085	-0.018	8.052	0.428	0.428	0.000	0.000	0.000	0.000
71	A	180	SER	0	0.014	0.000	11.162	0.002	0.002	0.000	0.000	0.000	0.000
72	A	181	PRO	0	0.098	0.028	13.550	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	182	GLN	0	0.020	0.006	15.392	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	183	VAL	0	-0.040	-0.016	15.356	0.036	0.036	0.000	0.000	0.000	0.000
75	A	184	VAL	0	0.067	0.042	12.399	0.041	0.041	0.000	0.000	0.000	0.000
76	A	185	LYS	1	0.996	1.004	15.517	0.370	0.370	0.000	0.000	0.000	0.000
77	A	186	ARG	1	0.951	0.979	18.955	0.427	0.427	0.000	0.000	0.000	0.000
78	A	187	VAL	0	0.013	0.008	16.484	0.044	0.044	0.000	0.000	0.000	0.000
79	A	188	SER	0	0.054	0.037	18.541	0.026	0.026	0.000	0.000	0.000	0.000
80	A	189	THR	0	-0.030	-0.013	19.889	0.044	0.044	0.000	0.000	0.000	0.000
81	A	190	VAL	0	-0.020	-0.004	22.486	0.032	0.032	0.000	0.000	0.000	0.000
82	A	191	LEU	0	0.015	0.007	19.806	0.027	0.027	0.000	0.000	0.000	0.000
83	A	192	GLU	-1	-0.927	-0.971	23.112	-0.315	-0.315	0.000	0.000	0.000	0.000
84	A	193	ASN	0	-0.023	-0.028	25.217	0.035	0.035	0.000	0.000	0.000	0.000
85	A	194	LYS	1	0.862	0.941	24.085	0.354	0.354	0.000	0.000	0.000	0.000
86	A	195	LEU	0	-0.002	-0.002	23.211	0.012	0.012	0.000	0.000	0.000	0.000
87	A	196	GLU	-1	-0.903	-0.930	27.691	-0.212	-0.212	0.000	0.000	0.000	0.000
88	A	197	SER	0	-0.037	-0.017	31.024	0.017	0.017	0.000	0.000	0.000	0.000
89	A	198	LEU	0	-0.053	-0.039	27.234	0.011	0.011	0.000	0.000	0.000	0.000
90	A	199	THR	0	-0.007	0.004	27.242	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	200	SER	0	-0.029	-0.004	30.041	0.012	0.012	0.000	0.000	0.000	0.000
92	A	201	TYR	0	-0.016	-0.014	33.249	0.005	0.005	0.000	0.000	0.000	0.000
93	A	202	LYS	1	0.906	0.949	35.125	0.124	0.124	0.000	0.000	0.000	0.000
94	A	203	ILE	0	-0.003	0.008	34.916	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	204	GLU	-1	-0.957	-0.971	38.512	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	205	VAL	0	0.000	-0.013	37.592	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	206	GLY	0	0.002	0.008	40.649	0.005	0.005	0.000	0.000	0.000	0.000
98	A	207	GLY	0	0.056	0.019	43.112	0.000	0.000	0.000	0.000	0.000	0.000
99	A	208	LEU	0	0.002	-0.009	45.883	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	209	ARG	1	1.002	0.982	43.892	0.082	0.082	0.000	0.000	0.000	0.000
101	A	210	ALA	0	0.024	0.028	41.645	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	211	VAL	0	0.015	0.007	42.244	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	212	ALA	0	0.016	0.009	44.622	0.001	0.001	0.000	0.000	0.000	0.000
104	A	213	GLU	-1	-0.935	-0.977	40.173	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	214	ILE	0	-0.043	-0.021	39.390	0.000	0.000	0.000	0.000	0.000	0.000
106	A	215	PHE	0	-0.023	-0.040	41.396	0.003	0.003	0.000	0.000	0.000	0.000
107	A	216	ASN	0	-0.003	-0.011	42.558	0.006	0.006	0.000	0.000	0.000	0.000
108	A	217	ARG	1	0.912	0.973	35.219	0.097	0.097	0.000	0.000	0.000	0.000
109	A	218	LEU	0	-0.033	0.008	39.700	0.001	0.001	0.000	0.000	0.000	0.000
110	A	219	GLY	0	0.035	0.022	42.038	0.003	0.003	0.000	0.000	0.000	0.000
111	A	220	GLN	0	0.112	0.046	43.831	0.001	0.001	0.000	0.000	0.000	0.000
112	A	221	LYS	1	0.969	0.980	47.110	0.037	0.037	0.000	0.000	0.000	0.000
113	A	222	SER	0	0.039	0.013	45.249	0.001	0.001	0.000	0.000	0.000	0.000
114	A	223	ALA	0	0.045	0.038	46.301	0.000	0.000	0.000	0.000	0.000	0.000
115	A	224	LYS	1	0.934	0.961	47.938	0.039	0.039	0.000	0.000	0.000	0.000
116	A	225	THR	0	-0.048	-0.034	50.058	0.000	0.000	0.000	0.000	0.000	0.000
117	A	226	THR	0	-0.020	-0.020	47.564	0.000	0.000	0.000	0.000	0.000	0.000
118	A	227	LEU	0	0.015	0.009	50.476	0.000	0.000	0.000	0.000	0.000	0.000
119	A	228	ALA	0	0.011	0.018	52.543	0.001	0.001	0.000	0.000	0.000	0.000
120	A	229	ARG	1	0.935	0.962	52.149	0.046	0.046	0.000	0.000	0.000	0.000
121	A	230	ILE	0	0.023	0.018	49.973	0.000	0.000	0.000	0.000	0.000	0.000
122	A	231	GLU	-1	-0.793	-0.887	54.595	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	232	SER	0	-0.125	-0.059	57.771	0.001	0.001	0.000	0.000	0.000	0.000
124	A	233	VAL	0	-0.052	-0.026	57.048	0.001	0.001	0.000	0.000	0.000	0.000
125	A	234	ASP	-1	-0.863	-0.949	56.682	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	235	ASN	0	0.032	0.007	57.390	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	236	LYS	1	0.937	0.979	58.838	0.044	0.044	0.000	0.000	0.000	0.000
128	A	237	LEU	0	0.027	0.023	51.633	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	238	ALA	0	0.025	0.012	53.716	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	239	GLY	0	0.008	0.003	54.256	0.000	0.000	0.000	0.000	0.000	0.000
131	A	240	ALA	0	0.009	-0.001	53.849	0.000	0.000	0.000	0.000	0.000	0.000
132	A	241	ILE	0	-0.036	-0.032	48.651	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	242	LYS	1	0.828	0.899	50.168	0.043	0.043	0.000	0.000	0.000	0.000
134	A	243	GLU	-1	-0.851	-0.915	51.554	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	244	MET	0	-0.096	-0.023	47.400	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	245	MET	0	-0.052	-0.018	46.525	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	246	PHE	0	0.014	0.034	47.112	0.000	0.000	0.000	0.000	0.000	0.000
138	A	247	THR	0	-0.020	-0.040	43.435	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	248	PHE	0	0.061	0.008	45.039	0.004	0.004	0.000	0.000	0.000	0.000
140	A	249	GLU	-1	-0.738	-0.862	41.410	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	250	ASP	-1	-0.816	-0.871	44.659	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	251	ILE	0	0.009	0.005	47.153	0.004	0.004	0.000	0.000	0.000	0.000
143	A	252	VAL	0	-0.007	0.005	45.158	0.003	0.003	0.000	0.000	0.000	0.000
144	A	253	LYS	1	0.801	0.890	45.515	0.054	0.054	0.000	0.000	0.000	0.000
145	A	254	LEU	0	-0.005	0.025	49.975	0.002	0.002	0.000	0.000	0.000	0.000
146	A	255	ASP	-1	-0.774	-0.892	53.280	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	256	ASN	0	0.031	-0.017	54.506	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	257	PHE	0	-0.019	-0.010	56.800	0.000	0.000	0.000	0.000	0.000	0.000
149	A	258	ALA	0	0.065	0.037	56.698	0.000	0.000	0.000	0.000	0.000	0.000
150	A	259	ILE	0	-0.030	-0.008	52.448	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	260	ARG	1	0.901	0.945	56.144	0.026	0.026	0.000	0.000	0.000	0.000
152	A	261	GLU	-1	-0.798	-0.869	59.249	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	262	ILE	0	-0.002	-0.001	54.292	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	263	LEU	0	-0.062	-0.029	54.909	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	264	LYS	1	0.760	0.870	58.288	0.028	0.028	0.000	0.000	0.000	0.000
156	A	265	VAL	0	-0.030	-0.004	60.311	0.000	0.000	0.000	0.000	0.000	0.000
157	A	266	ALA	0	0.009	0.011	55.733	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	267	ASP	-1	-0.764	-0.879	57.085	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	268	LYS	1	0.863	0.920	54.966	0.037	0.037	0.000	0.000	0.000	0.000
160	A	269	LYS	1	0.907	0.946	53.297	0.042	0.042	0.000	0.000	0.000	0.000
161	A	270	ASP	-1	-0.804	-0.881	51.876	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	271	LEU	0	-0.018	-0.012	50.464	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	272	SER	0	-0.014	-0.040	49.388	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	273	LEU	0	0.019	0.002	45.684	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	274	ALA	0	-0.023	-0.018	45.735	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	275	LEU	0	-0.004	-0.008	45.219	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	276	LYS	1	0.797	0.906	42.316	0.070	0.070	0.000	0.000	0.000	0.000
168	A	277	THR	0	-0.041	-0.023	38.653	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	278	SER	0	0.005	0.013	39.870	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	279	THR	0	-0.050	-0.046	38.829	0.001	0.001	0.000	0.000	0.000	0.000
171	A	280	LYS	1	0.862	0.903	40.335	0.044	0.044	0.000	0.000	0.000	0.000
172	A	281	ASP	-1	-0.891	-0.939	41.632	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	282	LEU	0	0.000	0.003	43.994	0.004	0.004	0.000	0.000	0.000	0.000
174	A	283	THR	0	0.010	-0.006	44.038	0.002	0.002	0.000	0.000	0.000	0.000
175	A	284	ASP	-1	-0.790	-0.892	45.802	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	285	LYS	1	0.806	0.930	48.064	0.038	0.038	0.000	0.000	0.000	0.000
177	A	286	PHE	0	0.037	0.001	49.315	0.003	0.003	0.000	0.000	0.000	0.000
178	A	287	LEU	0	0.003	0.003	48.262	0.002	0.002	0.000	0.000	0.000	0.000
179	A	288	ASN	0	-0.059	-0.046	50.050	0.004	0.004	0.000	0.000	0.000	0.000
180	A	289	ASN	0	-0.081	-0.039	53.476	0.004	0.004	0.000	0.000	0.000	0.000
181	A	290	MET	0	-0.036	0.010	53.119	0.000	0.000	0.000	0.000	0.000	0.000
182	A	291	SER	0	0.016	0.005	57.454	0.001	0.001	0.000	0.000	0.000	0.000
183	A	292	SER	0	0.069	0.017	56.736	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	293	ARG	1	0.859	0.916	56.443	0.025	0.025	0.000	0.000	0.000	0.000
185	A	294	ALA	0	-0.009	-0.012	57.408	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	295	ALA	0	0.033	0.008	53.214	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	296	GLU	-1	-0.830	-0.893	52.570	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	297	GLN	0	0.005	-0.004	52.876	0.000	0.000	0.000	0.000	0.000	0.000
189	A	298	PHE	0	0.000	0.009	49.608	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	299	VAL	0	0.016	0.005	47.235	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	300	GLU	-1	-0.915	-0.957	48.235	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	301	GLU	-1	-0.893	-0.929	49.553	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	302	MET	0	-0.019	-0.005	45.029	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	303	GLN	0	-0.041	-0.005	44.632	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	304	TYR	0	-0.021	-0.028	45.419	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	305	LEU	0	-0.050	0.002	46.139	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	306	GLY	0	-0.011	0.014	43.136	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	307	ALA	0	-0.027	-0.018	38.942	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	308	VAL	0	0.038	0.021	40.576	0.002	0.002	0.000	0.000	0.000	0.000
200	A	309	LYS	1	0.899	0.949	40.023	0.092	0.092	0.000	0.000	0.000	0.000
201	A	310	ILE	0	0.071	0.026	35.640	0.004	0.004	0.000	0.000	0.000	0.000
202	A	311	LYS	1	0.944	0.986	40.258	0.091	0.091	0.000	0.000	0.000	0.000
203	A	312	ASP	-1	-0.866	-0.955	42.827	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	313	VAL	0	0.023	0.018	42.145	0.004	0.004	0.000	0.000	0.000	0.000
205	A	314	ASP	-1	-0.862	-0.931	42.095	-0.091	-0.091	0.000	0.000	0.000	0.000
206	A	315	VAL	0	-0.091	-0.061	45.089	0.004	0.004	0.000	0.000	0.000	0.000
207	A	316	ALA	0	0.032	0.022	47.961	0.004	0.004	0.000	0.000	0.000	0.000
208	A	317	GLN	0	0.018	-0.001	43.128	0.003	0.003	0.000	0.000	0.000	0.000
209	A	318	ARG	1	0.874	0.951	47.750	0.067	0.067	0.000	0.000	0.000	0.000
210	A	319	LYS	1	0.885	0.941	50.409	0.058	0.058	0.000	0.000	0.000	0.000
211	A	320	ILE	0	-0.026	-0.008	51.169	0.003	0.003	0.000	0.000	0.000	0.000
212	A	321	ILE	0	-0.048	-0.033	47.893	0.002	0.002	0.000	0.000	0.000	0.000
213	A	322	GLU	-1	-0.897	-0.955	52.509	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	323	ILE	0	-0.031	-0.003	55.687	0.003	0.003	0.000	0.000	0.000	0.000
215	A	324	VAL	0	-0.011	-0.011	53.180	0.002	0.002	0.000	0.000	0.000	0.000
216	A	325	GLN	0	-0.032	-0.036	54.015	0.001	0.001	0.000	0.000	0.000	0.000
217	A	326	SER	0	-0.001	0.013	57.461	0.002	0.002	0.000	0.000	0.000	0.000
218	A	327	LEU	0	0.000	-0.021	58.694	0.002	0.002	0.000	0.000	0.000	0.000
219	A	328	GLN	0	0.016	0.009	58.096	0.002	0.002	0.000	0.000	0.000	0.000
220	A	329	GLU	-1	-0.935	-0.959	60.520	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	330	LYS	1	0.804	0.895	63.057	0.037	0.037	0.000	0.000	0.000	0.000
222	A	331	GLY	0	-0.016	0.007	63.981	0.001	0.001	0.000	0.000	0.000	0.000
223	A	332	VAL	0	-0.048	-0.018	62.935	0.001	0.001	0.000	0.000	0.000	0.000
224	A	333	ILE	0	-0.031	-0.011	56.801	0.000	0.000	0.000	0.000	0.000	0.000
225	A	334	GLN	0	0.043	0.026	58.546	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	335	THR	0	0.005	0.003	54.012	0.000	0.000	0.000	0.000	0.000	0.000
227	A	336	GLY	0	-0.070	-0.029	54.187	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:110:GLY)