FMO DATABASE

FMODB ID: GN2Y1

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	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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2316556.083295
FMO2-HF: Nuclear repulsion	2228037.090494
FMO2-HF: Total energy	-88518.992801
FMO2-MP2: Total energy	-88776.726579

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.
-4.436	-13.55	21.277	-7.852	-4.313	-0.035

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 : 0.014 / q_NPA : 0.009

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	A	112	LEU	0	0.076	0.057	3.837	-0.290	1.259	-0.006	-0.865	-0.678	0.005
4	A	113	GLY	0	-0.054	-0.017	6.562	0.537	0.537	0.000	0.000	0.000	0.000
5	A	114	SER	0	0.008	-0.044	9.518	0.086	0.086	0.000	0.000	0.000	0.000
6	A	115	MET	0	-0.057	-0.038	12.731	0.128	0.128	0.000	0.000	0.000	0.000
7	A	116	GLN	0	0.063	0.025	16.266	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	117	LYS	1	0.944	0.976	18.185	0.301	0.301	0.000	0.000	0.000	0.000
9	A	118	ASN	0	-0.047	-0.031	15.506	0.102	0.102	0.000	0.000	0.000	0.000
10	A	119	PHE	0	0.029	0.001	15.251	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	120	ALA	0	0.027	0.027	19.213	0.006	0.006	0.000	0.000	0.000	0.000
12	A	121	TYR	0	-0.037	-0.051	21.203	0.006	0.006	0.000	0.000	0.000	0.000
13	A	122	LEU	0	0.020	-0.001	18.028	0.032	0.032	0.000	0.000	0.000	0.000
14	A	123	GLY	0	0.010	0.021	22.012	0.008	0.008	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.900	0.941	23.016	0.232	0.232	0.000	0.000	0.000	0.000
16	A	125	ILE	0	-0.005	0.015	23.743	0.024	0.024	0.000	0.000	0.000	0.000
17	A	126	LYS	1	0.938	0.976	24.918	0.187	0.187	0.000	0.000	0.000	0.000
18	A	127	PRO	0	0.088	0.040	22.330	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	128	GLN	0	0.015	0.014	23.781	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	129	GLN	0	-0.027	-0.025	26.365	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	130	LEU	0	0.024	0.019	19.729	0.003	0.003	0.000	0.000	0.000	0.000
22	A	131	ALA	0	0.009	0.001	22.088	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	132	ASP	-1	-0.958	-0.979	23.124	-0.232	-0.232	0.000	0.000	0.000	0.000
24	A	133	PHE	0	-0.022	-0.007	24.289	0.004	0.004	0.000	0.000	0.000	0.000
25	A	134	ILE	0	-0.060	-0.045	18.514	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	135	ILE	0	0.012	0.014	20.998	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	136	ASN	0	-0.014	-0.016	22.449	0.003	0.003	0.000	0.000	0.000	0.000
28	A	137	GLU	-1	-0.989	-0.970	19.320	-0.395	-0.395	0.000	0.000	0.000	0.000
29	A	138	HIS	0	0.036	0.006	14.587	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	139	PRO	0	0.102	0.032	13.879	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	140	GLN	0	-0.026	-0.006	9.608	0.050	0.050	0.000	0.000	0.000	0.000
32	A	141	THR	0	-0.002	-0.001	12.152	-0.179	-0.179	0.000	0.000	0.000	0.000
33	A	142	ILE	0	0.029	0.020	14.909	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	143	ALA	0	0.011	0.009	9.553	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	144	LEU	0	-0.042	-0.018	10.747	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	145	ILE	0	0.000	-0.001	11.902	0.010	0.010	0.000	0.000	0.000	0.000
37	A	146	LEU	0	0.005	-0.010	13.076	0.054	0.054	0.000	0.000	0.000	0.000
38	A	147	ALA	0	0.012	0.012	9.407	0.049	0.049	0.000	0.000	0.000	0.000
39	A	148	HIS	0	-0.049	0.008	11.242	0.040	0.040	0.000	0.000	0.000	0.000
40	A	149	MET	0	-0.064	-0.016	14.275	0.140	0.140	0.000	0.000	0.000	0.000
41	A	150	GLU	-1	-0.927	-0.962	14.965	-0.428	-0.428	0.000	0.000	0.000	0.000
42	A	151	ALA	0	0.027	-0.002	14.932	0.009	0.009	0.000	0.000	0.000	0.000
43	A	152	PRO	0	0.012	0.011	16.125	0.003	0.003	0.000	0.000	0.000	0.000
44	A	153	ASN	0	0.074	0.028	19.708	0.027	0.027	0.000	0.000	0.000	0.000
45	A	154	ALA	0	0.017	0.018	14.874	0.009	0.009	0.000	0.000	0.000	0.000
46	A	155	ALA	0	0.002	-0.006	17.002	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	156	GLU	-1	-0.913	-0.963	17.840	-0.234	-0.234	0.000	0.000	0.000	0.000
48	A	157	THR	0	0.005	0.023	18.651	0.028	0.028	0.000	0.000	0.000	0.000
49	A	158	LEU	0	0.008	-0.013	14.776	0.021	0.021	0.000	0.000	0.000	0.000
50	A	159	SER	0	-0.087	-0.070	18.347	0.033	0.033	0.000	0.000	0.000	0.000
51	A	160	TYR	0	-0.002	-0.005	21.395	0.042	0.042	0.000	0.000	0.000	0.000
52	A	161	PHE	0	0.001	0.014	19.354	0.005	0.005	0.000	0.000	0.000	0.000
53	A	162	PRO	0	0.056	0.021	21.485	0.015	0.015	0.000	0.000	0.000	0.000
54	A	163	ASP	-1	-0.885	-0.957	19.951	-0.225	-0.225	0.000	0.000	0.000	0.000
55	A	164	GLU	-1	-0.931	-0.954	18.509	-0.213	-0.213	0.000	0.000	0.000	0.000
56	A	165	MET	0	0.010	0.009	17.531	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	166	LYS	1	0.811	0.912	15.688	0.191	0.191	0.000	0.000	0.000	0.000
58	A	167	ALA	0	0.013	0.025	14.271	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	168	GLU	-1	-0.894	-0.953	12.553	-0.584	-0.584	0.000	0.000	0.000	0.000
60	A	169	ILE	0	-0.033	-0.028	11.773	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	170	SER	0	-0.023	-0.023	10.045	-0.281	-0.281	0.000	0.000	0.000	0.000
62	A	171	ILE	0	-0.013	-0.003	8.022	-0.314	-0.314	0.000	0.000	0.000	0.000
63	A	172	ARG	1	0.905	0.944	6.916	0.502	0.502	0.000	0.000	0.000	0.000
64	A	173	MET	0	-0.005	-0.008	6.776	-0.437	-0.437	0.000	0.000	0.000	0.000
65	A	174	ALA	0	-0.024	0.009	3.907	-1.529	-1.071	0.000	-0.345	-0.114	-0.001
66	A	175	ASN	0	-0.029	-0.013	1.717	-2.126	-13.074	21.276	-6.925	-3.404	-0.039
67	A	176	LEU	0	0.022	0.040	3.256	2.854	2.726	0.008	0.301	-0.181	0.000
68	A	177	GLY	0	0.055	0.038	5.638	0.391	0.391	0.000	0.000	0.000	0.000
69	A	178	GLU	-1	-0.958	-1.027	4.455	-4.005	-4.050	-0.001	-0.018	0.064	0.000
70	A	179	ILE	0	-0.079	-0.013	8.054	0.459	0.459	0.000	0.000	0.000	0.000
71	A	180	SER	0	0.016	0.007	11.166	0.001	0.001	0.000	0.000	0.000	0.000
72	A	181	PRO	0	0.116	0.039	13.523	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	182	GLN	0	-0.013	-0.017	15.387	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	183	VAL	0	-0.035	-0.012	15.327	0.038	0.038	0.000	0.000	0.000	0.000
75	A	184	VAL	0	0.063	0.038	12.514	0.036	0.036	0.000	0.000	0.000	0.000
76	A	185	LYS	1	0.976	0.995	15.523	0.371	0.371	0.000	0.000	0.000	0.000
77	A	186	ARG	1	0.948	0.974	18.950	0.434	0.434	0.000	0.000	0.000	0.000
78	A	187	VAL	0	0.011	0.007	16.543	0.044	0.044	0.000	0.000	0.000	0.000
79	A	188	SER	0	0.027	0.025	18.574	0.042	0.042	0.000	0.000	0.000	0.000
80	A	189	THR	0	0.013	0.013	19.896	0.042	0.042	0.000	0.000	0.000	0.000
81	A	190	VAL	0	-0.039	-0.017	22.546	0.029	0.029	0.000	0.000	0.000	0.000
82	A	191	LEU	0	0.002	0.002	19.658	0.027	0.027	0.000	0.000	0.000	0.000
83	A	192	GLU	-1	-0.951	-0.980	23.118	-0.300	-0.300	0.000	0.000	0.000	0.000
84	A	193	ASN	0	0.036	0.008	25.224	0.022	0.022	0.000	0.000	0.000	0.000
85	A	194	LYS	1	0.876	0.959	24.311	0.328	0.328	0.000	0.000	0.000	0.000
86	A	195	LEU	0	0.004	-0.006	23.200	0.012	0.012	0.000	0.000	0.000	0.000
87	A	196	GLU	-1	-0.906	-0.938	27.681	-0.217	-0.217	0.000	0.000	0.000	0.000
88	A	197	SER	0	-0.074	-0.036	31.014	0.017	0.017	0.000	0.000	0.000	0.000
89	A	198	LEU	0	-0.031	-0.027	27.313	0.010	0.010	0.000	0.000	0.000	0.000
90	A	199	THR	0	-0.008	0.001	27.068	0.001	0.001	0.000	0.000	0.000	0.000
91	A	200	SER	0	-0.006	0.013	30.033	0.013	0.013	0.000	0.000	0.000	0.000
92	A	201	TYR	0	-0.027	-0.014	33.232	0.007	0.007	0.000	0.000	0.000	0.000
93	A	202	LYS	1	0.926	0.959	35.118	0.126	0.126	0.000	0.000	0.000	0.000
94	A	203	ILE	0	-0.005	0.009	35.158	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	204	GLU	-1	-0.962	-0.978	38.506	-0.098	-0.098	0.000	0.000	0.000	0.000
96	A	205	VAL	0	-0.007	-0.013	37.673	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	206	GLY	0	-0.003	0.004	40.649	0.004	0.004	0.000	0.000	0.000	0.000
98	A	207	GLY	0	0.057	0.019	43.112	0.000	0.000	0.000	0.000	0.000	0.000
99	A	208	LEU	0	0.014	-0.010	45.910	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	209	ARG	1	1.016	1.000	43.719	0.081	0.081	0.000	0.000	0.000	0.000
101	A	210	ALA	0	0.017	0.026	41.690	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	211	VAL	0	0.017	0.008	42.271	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	212	ALA	0	0.016	0.010	44.649	0.002	0.002	0.000	0.000	0.000	0.000
104	A	213	GLU	-1	-0.947	-0.984	40.223	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	214	ILE	0	-0.032	-0.015	39.479	0.000	0.000	0.000	0.000	0.000	0.000
106	A	215	PHE	0	-0.028	-0.039	41.422	0.003	0.003	0.000	0.000	0.000	0.000
107	A	216	ASN	0	0.007	0.001	42.529	0.006	0.006	0.000	0.000	0.000	0.000
108	A	217	ARG	1	0.914	0.972	34.799	0.095	0.095	0.000	0.000	0.000	0.000
109	A	218	LEU	0	-0.040	0.005	39.726	0.001	0.001	0.000	0.000	0.000	0.000
110	A	219	GLY	0	0.029	0.019	42.064	0.003	0.003	0.000	0.000	0.000	0.000
111	A	220	GLN	0	0.080	0.024	43.856	0.000	0.000	0.000	0.000	0.000	0.000
112	A	221	LYS	1	0.940	0.966	47.135	0.035	0.035	0.000	0.000	0.000	0.000
113	A	222	SER	0	0.025	0.006	44.518	0.001	0.001	0.000	0.000	0.000	0.000
114	A	223	ALA	0	0.084	0.056	46.350	0.000	0.000	0.000	0.000	0.000	0.000
115	A	224	LYS	1	0.978	0.989	47.964	0.038	0.038	0.000	0.000	0.000	0.000
116	A	225	THR	0	-0.072	-0.037	49.951	0.001	0.001	0.000	0.000	0.000	0.000
117	A	226	THR	0	-0.004	-0.020	47.630	0.000	0.000	0.000	0.000	0.000	0.000
118	A	227	LEU	0	0.014	0.003	50.526	0.000	0.000	0.000	0.000	0.000	0.000
119	A	228	ALA	0	0.018	0.024	52.569	0.001	0.001	0.000	0.000	0.000	0.000
120	A	229	ARG	1	0.935	0.964	52.197	0.045	0.045	0.000	0.000	0.000	0.000
121	A	230	ILE	0	0.006	0.010	50.023	0.000	0.000	0.000	0.000	0.000	0.000
122	A	231	GLU	-1	-0.902	-0.953	54.621	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	232	SER	0	-0.120	-0.055	57.797	0.001	0.001	0.000	0.000	0.000	0.000
124	A	233	VAL	0	-0.061	-0.028	56.959	0.001	0.001	0.000	0.000	0.000	0.000
125	A	234	ASP	-1	-0.888	-0.959	56.647	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	235	ASN	0	0.051	0.021	57.416	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	236	LYS	1	0.937	0.963	58.864	0.043	0.043	0.000	0.000	0.000	0.000
128	A	237	LEU	0	0.047	0.037	51.471	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	238	ALA	0	0.027	0.016	53.743	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	239	GLY	0	-0.026	-0.015	54.282	0.000	0.000	0.000	0.000	0.000	0.000
131	A	240	ALA	0	0.039	0.016	53.726	0.000	0.000	0.000	0.000	0.000	0.000
132	A	241	ILE	0	-0.046	-0.032	48.701	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	242	LYS	1	0.947	0.963	50.195	0.042	0.042	0.000	0.000	0.000	0.000
134	A	243	GLU	-1	-0.892	-0.941	51.580	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	244	MET	0	-0.117	-0.040	47.359	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	245	MET	0	-0.055	-0.028	46.693	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	246	PHE	0	0.030	0.037	47.137	0.000	0.000	0.000	0.000	0.000	0.000
138	A	247	THR	0	-0.037	-0.026	43.496	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	248	PHE	0	0.049	0.004	45.184	0.003	0.003	0.000	0.000	0.000	0.000
140	A	249	GLU	-1	-0.812	-0.912	41.325	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	250	ASP	-1	-0.836	-0.917	44.684	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	251	ILE	0	-0.007	-0.002	47.178	0.004	0.004	0.000	0.000	0.000	0.000
143	A	252	VAL	0	-0.004	0.008	45.123	0.003	0.003	0.000	0.000	0.000	0.000
144	A	253	LYS	1	0.860	0.931	45.854	0.051	0.051	0.000	0.000	0.000	0.000
145	A	254	LEU	0	0.008	0.029	49.999	0.002	0.002	0.000	0.000	0.000	0.000
146	A	255	ASP	-1	-0.811	-0.912	53.303	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	256	ASN	0	0.019	-0.025	54.586	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	257	PHE	0	-0.022	-0.009	56.823	0.000	0.000	0.000	0.000	0.000	0.000
149	A	258	ALA	0	0.074	0.044	56.578	0.000	0.000	0.000	0.000	0.000	0.000
150	A	259	ILE	0	-0.019	-0.001	52.589	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	260	ARG	1	0.899	0.940	56.167	0.025	0.025	0.000	0.000	0.000	0.000
152	A	261	GLU	-1	-0.879	-0.933	59.272	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	262	ILE	0	-0.005	0.000	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	263	LEU	0	-0.092	-0.045	55.108	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	264	LYS	1	0.843	0.929	58.311	0.027	0.027	0.000	0.000	0.000	0.000
156	A	265	VAL	0	-0.017	0.005	60.327	0.000	0.000	0.000	0.000	0.000	0.000
157	A	266	ALA	0	-0.003	-0.004	55.734	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	267	ASP	-1	-0.824	-0.919	56.943	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	268	LYS	1	0.862	0.924	55.000	0.037	0.037	0.000	0.000	0.000	0.000
160	A	269	LYS	1	0.958	0.995	53.297	0.042	0.042	0.000	0.000	0.000	0.000
161	A	270	ASP	-1	-0.860	-0.923	51.876	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	271	LEU	0	-0.031	-0.020	50.464	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	272	SER	0	-0.018	-0.037	49.389	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	273	LEU	0	0.022	0.002	45.681	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	274	ALA	0	-0.034	-0.023	45.734	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	275	LEU	0	0.005	-0.004	45.219	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	276	LYS	1	0.876	0.956	41.703	0.072	0.072	0.000	0.000	0.000	0.000
168	A	277	THR	0	-0.053	-0.026	38.694	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	278	SER	0	0.035	0.028	39.870	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	279	THR	0	-0.031	-0.023	38.795	0.001	0.001	0.000	0.000	0.000	0.000
171	A	280	LYS	1	0.946	0.970	40.344	0.042	0.042	0.000	0.000	0.000	0.000
172	A	281	ASP	-1	-0.879	-0.941	42.091	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	282	LEU	0	-0.011	0.005	44.023	0.004	0.004	0.000	0.000	0.000	0.000
174	A	283	THR	0	0.003	-0.010	44.057	0.002	0.002	0.000	0.000	0.000	0.000
175	A	284	ASP	-1	-0.847	-0.945	45.547	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	285	LYS	1	0.814	0.941	48.085	0.037	0.037	0.000	0.000	0.000	0.000
177	A	286	PHE	0	0.033	0.003	49.429	0.002	0.002	0.000	0.000	0.000	0.000
178	A	287	LEU	0	0.004	0.000	48.321	0.002	0.002	0.000	0.000	0.000	0.000
179	A	288	ASN	0	-0.025	-0.024	50.015	0.002	0.002	0.000	0.000	0.000	0.000
180	A	289	ASN	0	-0.095	-0.058	53.497	0.004	0.004	0.000	0.000	0.000	0.000
181	A	290	MET	0	-0.050	0.001	52.985	0.000	0.000	0.000	0.000	0.000	0.000
182	A	291	SER	0	0.014	0.006	57.470	0.001	0.001	0.000	0.000	0.000	0.000
183	A	292	SER	0	0.059	0.010	56.741	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	293	ARG	1	0.997	1.003	56.447	0.024	0.024	0.000	0.000	0.000	0.000
185	A	294	ALA	0	-0.019	-0.014	57.410	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	295	ALA	0	0.038	0.007	53.157	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	296	GLU	-1	-0.920	-0.961	52.572	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	297	GLN	0	-0.025	-0.015	52.879	0.000	0.000	0.000	0.000	0.000	0.000
189	A	298	PHE	0	0.001	0.007	49.638	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	299	VAL	0	0.014	0.007	47.168	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	300	GLU	-1	-0.917	-0.958	48.236	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	301	GLU	-1	-0.895	-0.936	49.554	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	302	MET	0	-0.028	-0.009	44.908	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	303	GLN	0	-0.050	-0.017	44.632	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	304	TYR	0	-0.042	-0.039	45.419	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	305	LEU	0	-0.053	0.004	46.001	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	306	GLY	0	-0.005	0.014	43.136	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	307	ALA	0	-0.051	-0.038	38.945	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	308	VAL	0	0.043	0.026	40.577	0.001	0.001	0.000	0.000	0.000	0.000
200	A	309	LYS	1	0.908	0.949	40.020	0.100	0.100	0.000	0.000	0.000	0.000
201	A	310	ILE	0	0.082	0.032	35.689	0.004	0.004	0.000	0.000	0.000	0.000
202	A	311	LYS	1	0.968	0.985	40.256	0.093	0.093	0.000	0.000	0.000	0.000
203	A	312	ASP	-1	-0.884	-0.950	42.824	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	313	VAL	0	0.010	0.011	41.919	0.004	0.004	0.000	0.000	0.000	0.000
205	A	314	ASP	-1	-0.858	-0.935	41.878	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	315	VAL	0	-0.099	-0.053	45.087	0.004	0.004	0.000	0.000	0.000	0.000
207	A	316	ALA	0	0.012	0.009	47.952	0.004	0.004	0.000	0.000	0.000	0.000
208	A	317	GLN	0	0.013	-0.004	42.845	0.003	0.003	0.000	0.000	0.000	0.000
209	A	318	ARG	1	0.909	0.962	47.453	0.068	0.068	0.000	0.000	0.000	0.000
210	A	319	LYS	1	0.990	1.003	50.408	0.060	0.060	0.000	0.000	0.000	0.000
211	A	320	ILE	0	-0.003	0.009	51.169	0.003	0.003	0.000	0.000	0.000	0.000
212	A	321	ILE	0	-0.047	-0.034	47.975	0.002	0.002	0.000	0.000	0.000	0.000
213	A	322	GLU	-1	-0.940	-0.970	52.534	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	323	ILE	0	-0.026	0.008	55.712	0.002	0.002	0.000	0.000	0.000	0.000
215	A	324	VAL	0	-0.017	-0.013	53.213	0.002	0.002	0.000	0.000	0.000	0.000
216	A	325	GLN	0	0.014	-0.008	53.118	0.001	0.001	0.000	0.000	0.000	0.000
217	A	326	SER	0	-0.002	0.009	57.486	0.002	0.002	0.000	0.000	0.000	0.000
218	A	327	LEU	0	-0.018	-0.027	58.675	0.002	0.002	0.000	0.000	0.000	0.000
219	A	328	GLN	0	0.004	-0.009	57.867	0.003	0.003	0.000	0.000	0.000	0.000
220	A	329	GLU	-1	-0.964	-0.973	60.545	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	330	LYS	1	0.847	0.928	63.082	0.036	0.036	0.000	0.000	0.000	0.000
222	A	331	GLY	0	-0.006	0.011	64.012	0.001	0.001	0.000	0.000	0.000	0.000
223	A	332	VAL	0	-0.050	-0.019	62.792	0.001	0.001	0.000	0.000	0.000	0.000
224	A	333	ILE	0	-0.030	-0.010	56.815	0.000	0.000	0.000	0.000	0.000	0.000
225	A	334	GLN	0	0.053	0.038	58.440	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	335	THR	0	0.013	0.000	54.053	0.000	0.000	0.000	0.000	0.000	0.000
227	A	336	GLY	0	-0.073	-0.028	54.212	0.000	0.000	0.000	0.000	0.000	0.000

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