FMO DATABASE

FMODB ID: N1G2Q

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2325065.038991
FMO2-HF: Nuclear repulsion	2236543.727846
FMO2-HF: Total energy	-88521.311144
FMO2-MP2: Total energy	-88778.8561

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.
-6.686	-6.103	7.682	-4.436	-3.83	-0.033

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 : 0.033 / q_NPA : 0.016

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	0.046	0.045	3.869	0.391	1.687	-0.004	-0.659	-0.633	0.003
4	A	113	GLY	0	-0.025	-0.004	6.374	0.549	0.549	0.000	0.000	0.000	0.000
5	A	114	SER	0	-0.020	-0.050	9.324	0.100	0.100	0.000	0.000	0.000	0.000
6	A	115	MET	0	-0.027	-0.019	12.712	0.105	0.105	0.000	0.000	0.000	0.000
7	A	116	GLN	0	0.032	0.004	16.276	0.004	0.004	0.000	0.000	0.000	0.000
8	A	117	LYS	1	0.842	0.927	18.262	0.346	0.346	0.000	0.000	0.000	0.000
9	A	118	ASN	0	-0.062	-0.039	15.279	0.101	0.101	0.000	0.000	0.000	0.000
10	A	119	PHE	0	0.067	0.005	14.988	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	120	ALA	0	0.032	0.029	18.970	0.017	0.017	0.000	0.000	0.000	0.000
12	A	121	TYR	0	-0.051	-0.041	20.816	0.009	0.009	0.000	0.000	0.000	0.000
13	A	122	LEU	0	0.013	-0.002	18.080	0.033	0.033	0.000	0.000	0.000	0.000
14	A	123	GLY	0	-0.001	0.016	22.052	0.014	0.014	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.908	0.945	23.048	0.243	0.243	0.000	0.000	0.000	0.000
16	A	125	ILE	0	-0.030	0.004	24.076	0.024	0.024	0.000	0.000	0.000	0.000
17	A	126	LYS	1	0.910	0.949	24.913	0.188	0.188	0.000	0.000	0.000	0.000
18	A	127	PRO	0	0.041	0.026	22.130	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	128	GLN	0	0.020	0.019	23.692	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	129	GLN	0	0.016	0.003	26.253	0.004	0.004	0.000	0.000	0.000	0.000
21	A	130	LEU	0	-0.005	0.001	19.843	0.001	0.001	0.000	0.000	0.000	0.000
22	A	131	ALA	0	0.020	0.001	21.811	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	132	ASP	-1	-0.944	-0.965	22.833	-0.223	-0.223	0.000	0.000	0.000	0.000
24	A	133	PHE	0	-0.036	-0.021	23.974	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	134	ILE	0	-0.054	-0.035	18.505	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	135	ILE	0	0.014	0.015	21.017	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	136	ASN	0	-0.034	-0.021	22.655	0.016	0.016	0.000	0.000	0.000	0.000
28	A	137	GLU	-1	-0.899	-0.935	18.856	-0.389	-0.389	0.000	0.000	0.000	0.000
29	A	138	HIS	0	0.021	0.015	13.767	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	139	PRO	0	0.075	0.024	13.520	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	140	GLN	0	0.004	0.001	8.767	0.087	0.087	0.000	0.000	0.000	0.000
32	A	141	THR	0	-0.018	-0.013	11.793	-0.173	-0.173	0.000	0.000	0.000	0.000
33	A	142	ILE	0	0.019	0.014	14.562	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	143	ALA	0	0.028	0.019	9.283	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	144	LEU	0	-0.030	-0.014	10.392	-0.145	-0.145	0.000	0.000	0.000	0.000
36	A	145	ILE	0	-0.023	-0.007	11.760	0.026	0.026	0.000	0.000	0.000	0.000
37	A	146	LEU	0	0.021	-0.004	12.823	0.039	0.039	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.015	-0.003	9.586	0.043	0.043	0.000	0.000	0.000	0.000
39	A	148	HIS	0	-0.045	0.004	11.440	0.016	0.016	0.000	0.000	0.000	0.000
40	A	149	MET	0	-0.056	-0.012	14.405	0.134	0.134	0.000	0.000	0.000	0.000
41	A	150	GLU	-1	-0.918	-0.956	15.218	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	151	ALA	0	0.020	0.001	15.209	0.008	0.008	0.000	0.000	0.000	0.000
43	A	152	PRO	0	0.017	0.008	16.579	0.003	0.003	0.000	0.000	0.000	0.000
44	A	153	ASN	0	0.056	0.029	20.123	0.020	0.020	0.000	0.000	0.000	0.000
45	A	154	ALA	0	0.024	0.029	15.015	0.006	0.006	0.000	0.000	0.000	0.000
46	A	155	ALA	0	0.024	0.007	17.174	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	156	GLU	-1	-0.810	-0.901	18.218	-0.239	-0.239	0.000	0.000	0.000	0.000
48	A	157	THR	0	-0.021	-0.022	18.659	0.022	0.022	0.000	0.000	0.000	0.000
49	A	158	LEU	0	0.005	-0.005	14.403	0.016	0.016	0.000	0.000	0.000	0.000
50	A	159	SER	0	-0.076	-0.053	18.292	0.036	0.036	0.000	0.000	0.000	0.000
51	A	160	TYR	0	-0.049	-0.053	21.268	0.035	0.035	0.000	0.000	0.000	0.000
52	A	161	PHE	0	0.006	0.019	19.333	0.008	0.008	0.000	0.000	0.000	0.000
53	A	162	PRO	0	0.061	0.021	21.410	0.015	0.015	0.000	0.000	0.000	0.000
54	A	163	ASP	-1	-0.842	-0.930	19.752	-0.234	-0.234	0.000	0.000	0.000	0.000
55	A	164	GLU	-1	-0.948	-0.962	18.304	-0.189	-0.189	0.000	0.000	0.000	0.000
56	A	165	MET	0	0.016	0.008	17.182	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	166	LYS	1	0.782	0.894	15.555	0.183	0.183	0.000	0.000	0.000	0.000
58	A	167	ALA	0	0.017	0.030	14.083	-0.078	-0.078	0.000	0.000	0.000	0.000
59	A	168	GLU	-1	-0.816	-0.901	12.260	-0.560	-0.560	0.000	0.000	0.000	0.000
60	A	169	ILE	0	-0.025	-0.015	11.106	-0.162	-0.162	0.000	0.000	0.000	0.000
61	A	170	SER	0	-0.014	-0.020	10.099	-0.267	-0.267	0.000	0.000	0.000	0.000
62	A	171	ILE	0	-0.031	-0.012	7.998	-0.289	-0.289	0.000	0.000	0.000	0.000
63	A	172	ARG	1	0.834	0.895	6.440	0.451	0.451	0.000	0.000	0.000	0.000
64	A	173	MET	0	-0.012	-0.010	6.432	-0.520	-0.520	0.000	0.000	0.000	0.000
65	A	174	ALA	0	-0.030	-0.007	4.256	-1.013	-0.788	-0.001	-0.183	-0.041	0.000
66	A	175	ASN	0	-0.049	-0.023	1.942	-6.119	-7.102	7.680	-3.737	-2.960	-0.036
67	A	176	LEU	0	0.010	0.028	3.384	2.136	2.161	0.008	0.162	-0.196	0.000
68	A	177	GLY	0	0.014	0.013	5.024	0.595	0.595	0.000	0.000	0.000	0.000
69	A	178	GLU	-1	-0.896	-0.990	4.310	-2.779	-2.759	-0.001	-0.019	0.000	0.000
70	A	179	ILE	0	-0.088	-0.014	7.617	0.404	0.404	0.000	0.000	0.000	0.000
71	A	180	SER	0	0.020	0.002	10.589	0.005	0.005	0.000	0.000	0.000	0.000
72	A	181	PRO	0	0.096	0.030	13.399	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	182	GLN	0	0.030	0.017	15.135	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	183	VAL	0	-0.028	-0.007	14.917	0.041	0.041	0.000	0.000	0.000	0.000
75	A	184	VAL	0	0.050	0.033	11.955	0.035	0.035	0.000	0.000	0.000	0.000
76	A	185	LYS	1	0.993	1.001	14.993	0.353	0.353	0.000	0.000	0.000	0.000
77	A	186	ARG	1	0.934	0.976	18.524	0.400	0.400	0.000	0.000	0.000	0.000
78	A	187	VAL	0	0.028	0.010	16.003	0.041	0.041	0.000	0.000	0.000	0.000
79	A	188	SER	0	0.052	0.047	17.921	0.025	0.025	0.000	0.000	0.000	0.000
80	A	189	THR	0	-0.030	-0.020	19.314	0.042	0.042	0.000	0.000	0.000	0.000
81	A	190	VAL	0	-0.024	-0.011	21.930	0.032	0.032	0.000	0.000	0.000	0.000
82	A	191	LEU	0	0.020	0.011	19.372	0.028	0.028	0.000	0.000	0.000	0.000
83	A	192	GLU	-1	-0.852	-0.924	22.639	-0.318	-0.318	0.000	0.000	0.000	0.000
84	A	193	ASN	0	-0.040	-0.034	24.675	0.038	0.038	0.000	0.000	0.000	0.000
85	A	194	LYS	1	0.861	0.932	23.544	0.346	0.346	0.000	0.000	0.000	0.000
86	A	195	LEU	0	0.010	0.010	22.832	0.012	0.012	0.000	0.000	0.000	0.000
87	A	196	GLU	-1	-0.827	-0.902	27.211	-0.208	-0.208	0.000	0.000	0.000	0.000
88	A	197	SER	0	-0.059	-0.032	30.556	0.015	0.015	0.000	0.000	0.000	0.000
89	A	198	LEU	0	-0.068	-0.035	27.158	0.009	0.009	0.000	0.000	0.000	0.000
90	A	199	THR	0	-0.019	-0.003	27.518	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	200	SER	0	-0.036	-0.018	30.028	0.013	0.013	0.000	0.000	0.000	0.000
92	A	201	TYR	0	-0.036	-0.013	33.244	0.008	0.008	0.000	0.000	0.000	0.000
93	A	202	LYS	1	0.817	0.890	34.977	0.118	0.118	0.000	0.000	0.000	0.000
94	A	203	ILE	0	0.009	0.004	34.887	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	204	GLU	-1	-0.856	-0.904	38.563	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	205	VAL	0	0.000	-0.012	37.350	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	206	GLY	0	0.006	0.011	40.415	0.005	0.005	0.000	0.000	0.000	0.000
98	A	207	GLY	0	0.046	0.011	42.808	0.000	0.000	0.000	0.000	0.000	0.000
99	A	208	LEU	0	0.008	-0.003	45.707	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	209	ARG	1	0.992	0.965	43.683	0.084	0.084	0.000	0.000	0.000	0.000
101	A	210	ALA	0	0.020	0.031	41.357	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	211	VAL	0	-0.001	-0.002	42.331	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	212	ALA	0	0.017	0.010	44.763	0.001	0.001	0.000	0.000	0.000	0.000
104	A	213	GLU	-1	-0.787	-0.889	39.717	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	214	ILE	0	-0.019	-0.011	39.468	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	215	PHE	0	-0.025	-0.037	41.290	0.002	0.002	0.000	0.000	0.000	0.000
107	A	216	ASN	0	-0.038	-0.030	42.373	0.007	0.007	0.000	0.000	0.000	0.000
108	A	217	ARG	1	0.826	0.913	36.095	0.100	0.100	0.000	0.000	0.000	0.000
109	A	218	LEU	0	-0.039	0.006	39.734	0.001	0.001	0.000	0.000	0.000	0.000
110	A	219	GLY	0	0.047	0.028	42.238	0.002	0.002	0.000	0.000	0.000	0.000
111	A	220	GLN	0	0.075	0.022	43.883	0.003	0.003	0.000	0.000	0.000	0.000
112	A	221	LYS	1	0.960	0.976	47.294	0.041	0.041	0.000	0.000	0.000	0.000
113	A	222	SER	0	0.063	0.033	45.340	0.001	0.001	0.000	0.000	0.000	0.000
114	A	223	ALA	0	0.047	0.047	46.226	0.000	0.000	0.000	0.000	0.000	0.000
115	A	224	LYS	1	0.929	0.962	47.828	0.044	0.044	0.000	0.000	0.000	0.000
116	A	225	THR	0	0.004	-0.012	50.077	0.002	0.002	0.000	0.000	0.000	0.000
117	A	226	THR	0	-0.063	-0.036	47.658	0.001	0.001	0.000	0.000	0.000	0.000
118	A	227	LEU	0	0.003	0.002	50.493	0.000	0.000	0.000	0.000	0.000	0.000
119	A	228	ALA	0	0.014	0.012	52.581	0.001	0.001	0.000	0.000	0.000	0.000
120	A	229	ARG	1	0.947	0.969	52.255	0.049	0.049	0.000	0.000	0.000	0.000
121	A	230	ILE	0	0.019	0.024	50.034	0.000	0.000	0.000	0.000	0.000	0.000
122	A	231	GLU	-1	-0.803	-0.894	54.593	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	232	SER	0	-0.119	-0.059	57.671	0.002	0.002	0.000	0.000	0.000	0.000
124	A	233	VAL	0	-0.046	-0.022	57.001	0.001	0.001	0.000	0.000	0.000	0.000
125	A	234	ASP	-1	-0.795	-0.912	56.965	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	235	ASN	0	0.026	0.007	57.373	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	236	LYS	1	0.918	0.972	58.726	0.045	0.045	0.000	0.000	0.000	0.000
128	A	237	LEU	0	0.020	0.012	51.317	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	238	ALA	0	-0.001	0.004	53.754	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	239	GLY	0	0.013	0.001	54.380	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	240	ALA	0	0.002	-0.004	53.838	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	241	ILE	0	-0.031	-0.027	48.607	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	242	LYS	1	0.804	0.884	50.296	0.046	0.046	0.000	0.000	0.000	0.000
134	A	243	GLU	-1	-0.841	-0.908	51.634	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	244	MET	0	-0.069	-0.007	47.542	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	245	MET	0	-0.061	-0.021	46.416	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	246	PHE	0	0.022	0.032	46.775	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	247	THR	0	-0.010	-0.039	43.224	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	248	PHE	0	0.071	0.006	44.972	0.004	0.004	0.000	0.000	0.000	0.000
140	A	249	GLU	-1	-0.693	-0.817	41.410	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	250	ASP	-1	-0.809	-0.862	44.745	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	251	ILE	0	-0.004	0.004	47.170	0.004	0.004	0.000	0.000	0.000	0.000
143	A	252	VAL	0	-0.011	-0.007	45.163	0.003	0.003	0.000	0.000	0.000	0.000
144	A	253	LYS	1	0.815	0.891	45.235	0.060	0.060	0.000	0.000	0.000	0.000
145	A	254	LEU	0	0.009	0.034	50.077	0.002	0.002	0.000	0.000	0.000	0.000
146	A	255	ASP	-1	-0.778	-0.877	53.390	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	256	ASN	0	0.018	-0.022	54.167	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	257	PHE	0	-0.019	-0.018	56.596	0.000	0.000	0.000	0.000	0.000	0.000
149	A	258	ALA	0	0.060	0.022	56.923	0.000	0.000	0.000	0.000	0.000	0.000
150	A	259	ILE	0	-0.032	-0.008	52.537	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	260	ARG	1	0.868	0.943	56.149	0.030	0.030	0.000	0.000	0.000	0.000
152	A	261	GLU	-1	-0.791	-0.879	59.383	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	262	ILE	0	0.014	0.014	54.229	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	263	LEU	0	-0.038	-0.016	54.728	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	264	LYS	1	0.752	0.861	58.143	0.031	0.031	0.000	0.000	0.000	0.000
156	A	265	VAL	0	-0.020	0.002	60.202	0.001	0.001	0.000	0.000	0.000	0.000
157	A	266	ALA	0	0.013	0.010	55.498	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	267	ASP	-1	-0.779	-0.878	57.414	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	268	LYS	1	0.836	0.904	54.934	0.040	0.040	0.000	0.000	0.000	0.000
160	A	269	LYS	1	0.929	0.947	53.211	0.044	0.044	0.000	0.000	0.000	0.000
161	A	270	ASP	-1	-0.800	-0.874	51.789	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	271	LEU	0	-0.003	-0.005	50.508	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	272	SER	0	-0.023	-0.051	49.297	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	273	LEU	0	0.018	0.002	45.931	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	274	ALA	0	-0.023	-0.019	45.799	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	275	LEU	0	0.007	-0.005	45.094	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	276	LYS	1	0.793	0.900	42.468	0.074	0.074	0.000	0.000	0.000	0.000
168	A	277	THR	0	-0.042	-0.021	38.607	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	278	SER	0	-0.035	-0.021	39.643	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	279	THR	0	-0.060	-0.053	39.167	0.000	0.000	0.000	0.000	0.000	0.000
171	A	280	LYS	1	0.863	0.911	40.448	0.050	0.050	0.000	0.000	0.000	0.000
172	A	281	ASP	-1	-0.871	-0.930	41.348	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	282	LEU	0	0.007	-0.003	44.086	0.004	0.004	0.000	0.000	0.000	0.000
174	A	283	THR	0	-0.003	-0.009	44.042	0.002	0.002	0.000	0.000	0.000	0.000
175	A	284	ASP	-1	-0.792	-0.893	45.991	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	285	LYS	1	0.798	0.921	48.008	0.044	0.044	0.000	0.000	0.000	0.000
177	A	286	PHE	0	0.047	0.015	49.276	0.003	0.003	0.000	0.000	0.000	0.000
178	A	287	LEU	0	0.013	0.010	48.328	0.002	0.002	0.000	0.000	0.000	0.000
179	A	288	ASN	0	-0.077	-0.051	50.139	0.004	0.004	0.000	0.000	0.000	0.000
180	A	289	ASN	0	-0.055	-0.027	53.710	0.004	0.004	0.000	0.000	0.000	0.000
181	A	290	MET	0	-0.020	0.012	52.827	0.000	0.000	0.000	0.000	0.000	0.000
182	A	291	SER	0	0.013	0.007	57.517	0.001	0.001	0.000	0.000	0.000	0.000
183	A	292	SER	0	0.054	0.014	56.702	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	293	ARG	1	0.866	0.915	56.461	0.028	0.028	0.000	0.000	0.000	0.000
185	A	294	ALA	0	-0.002	-0.002	57.572	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	295	ALA	0	0.030	0.001	53.145	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	296	GLU	-1	-0.828	-0.890	52.592	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	297	GLN	0	0.037	0.011	52.730	0.000	0.000	0.000	0.000	0.000	0.000
189	A	298	PHE	0	-0.011	0.010	49.619	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	299	VAL	0	0.009	0.001	47.339	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	300	GLU	-1	-0.925	-0.963	48.570	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	301	GLU	-1	-0.898	-0.931	50.018	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	302	MET	0	-0.013	-0.009	45.005	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	303	GLN	0	-0.041	-0.001	45.193	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	304	TYR	0	-0.013	-0.023	46.023	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	305	LEU	0	-0.047	-0.008	46.588	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	306	GLY	0	-0.013	0.010	43.924	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	307	ALA	0	-0.037	-0.013	39.589	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	308	VAL	0	0.029	0.015	41.127	0.002	0.002	0.000	0.000	0.000	0.000
200	A	309	LYS	1	0.887	0.939	40.188	0.091	0.091	0.000	0.000	0.000	0.000
201	A	310	ILE	0	0.078	0.032	35.861	0.004	0.004	0.000	0.000	0.000	0.000
202	A	311	LYS	1	0.909	0.967	40.459	0.095	0.095	0.000	0.000	0.000	0.000
203	A	312	ASP	-1	-0.836	-0.928	42.883	-0.086	-0.086	0.000	0.000	0.000	0.000
204	A	313	VAL	0	0.021	0.017	42.421	0.005	0.005	0.000	0.000	0.000	0.000
205	A	314	ASP	-1	-0.865	-0.940	42.309	-0.095	-0.095	0.000	0.000	0.000	0.000
206	A	315	VAL	0	-0.095	-0.050	45.107	0.003	0.003	0.000	0.000	0.000	0.000
207	A	316	ALA	0	0.024	0.021	48.072	0.003	0.003	0.000	0.000	0.000	0.000
208	A	317	GLN	0	0.001	-0.015	42.913	0.002	0.002	0.000	0.000	0.000	0.000
209	A	318	ARG	1	0.832	0.939	47.935	0.069	0.069	0.000	0.000	0.000	0.000
210	A	319	LYS	1	0.895	0.937	50.184	0.061	0.061	0.000	0.000	0.000	0.000
211	A	320	ILE	0	-0.023	-0.007	51.098	0.003	0.003	0.000	0.000	0.000	0.000
212	A	321	ILE	0	-0.062	-0.022	47.793	0.002	0.002	0.000	0.000	0.000	0.000
213	A	322	GLU	-1	-0.888	-0.954	52.431	-0.056	-0.056	0.000	0.000	0.000	0.000
214	A	323	ILE	0	-0.034	-0.006	55.558	0.003	0.003	0.000	0.000	0.000	0.000
215	A	324	VAL	0	0.003	-0.001	53.145	0.002	0.002	0.000	0.000	0.000	0.000
216	A	325	GLN	0	-0.046	-0.051	53.510	0.001	0.001	0.000	0.000	0.000	0.000
217	A	326	SER	0	-0.011	0.000	57.334	0.002	0.002	0.000	0.000	0.000	0.000
218	A	327	LEU	0	0.010	-0.005	58.639	0.002	0.002	0.000	0.000	0.000	0.000
219	A	328	GLN	0	0.006	0.000	57.950	0.002	0.002	0.000	0.000	0.000	0.000
220	A	329	GLU	-1	-0.928	-0.943	60.341	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	330	LYS	1	0.783	0.875	62.859	0.040	0.040	0.000	0.000	0.000	0.000
222	A	331	GLY	0	-0.013	0.004	63.926	0.001	0.001	0.000	0.000	0.000	0.000
223	A	332	VAL	0	-0.039	-0.014	63.164	0.001	0.001	0.000	0.000	0.000	0.000
224	A	333	ILE	0	-0.032	-0.012	56.983	0.000	0.000	0.000	0.000	0.000	0.000
225	A	334	GLN	0	0.035	0.025	58.431	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	335	THR	0	0.019	0.010	53.943	0.000	0.000	0.000	0.000	0.000	0.000
227	A	336	GLY	0	-0.087	-0.040	54.116	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)