FMO DATABASE

FMODB ID: RY888

Calculation Name: 1T72-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T72

Chain ID: A

ChEMBL ID:

UniProt ID: O67053

Base Structure: X-ray

Registration Date: 2023-09-27

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2540209.618938
FMO2-HF: Nuclear repulsion	2453062.91627
FMO2-HF: Total energy	-87146.702668
FMO2-MP2: Total energy	-87397.176041

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-2.183	-0.834	-0.021	-0.73	-0.597	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.017

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].
3	A	3	GLY	0	0.050	0.028	3.798	-0.706	0.643	-0.021	-0.730	-0.597
4	A	4	GLY	0	-0.018	-0.019	7.042	-0.091	-0.091	0.000	0.000	0.000
5	A	5	GLY	0	0.022	0.006	10.329	0.043	0.043	0.000	0.000	0.000
6	A	6	GLY	0	0.072	0.046	10.740	0.039	0.039	0.000	0.000	0.000
7	A	7	MET	0	0.000	-0.017	9.692	0.124	0.124	0.000	0.000	0.000
8	A	8	LYS	1	0.851	0.940	13.818	0.177	0.177	0.000	0.000	0.000
9	A	9	LEU	0	0.087	0.050	15.574	0.033	0.033	0.000	0.000	0.000
10	A	10	PHE	0	-0.018	0.007	16.165	0.012	0.012	0.000	0.000	0.000
11	A	11	LYS	1	0.978	0.983	17.829	0.200	0.200	0.000	0.000	0.000
12	A	12	GLU	-1	-0.793	-0.812	19.782	-0.114	-0.114	0.000	0.000	0.000
13	A	13	LEU	0	0.029	0.008	20.487	0.020	0.020	0.000	0.000	0.000
14	A	14	GLU	-1	-0.905	-0.963	21.452	-0.223	-0.223	0.000	0.000	0.000
15	A	15	GLU	-1	-0.929	-0.977	23.946	-0.115	-0.115	0.000	0.000	0.000
16	A	16	THR	0	-0.056	-0.027	25.402	0.020	0.020	0.000	0.000	0.000
17	A	17	LYS	1	0.925	0.957	23.429	0.220	0.220	0.000	0.000	0.000
18	A	18	GLU	-1	-0.959	-0.981	28.025	-0.111	-0.111	0.000	0.000	0.000
19	A	19	GLN	0	-0.087	-0.039	29.832	0.015	0.015	0.000	0.000	0.000
20	A	20	VAL	0	0.075	0.032	30.929	0.007	0.007	0.000	0.000	0.000
21	A	21	ILE	0	0.004	0.007	31.102	0.006	0.006	0.000	0.000	0.000
22	A	22	LYS	1	0.881	0.947	34.250	0.077	0.077	0.000	0.000	0.000
23	A	23	MET	0	0.008	0.004	35.815	0.003	0.003	0.000	0.000	0.000
24	A	24	ALA	0	0.100	0.046	37.103	0.004	0.004	0.000	0.000	0.000
25	A	25	LYS	1	0.905	0.954	38.748	0.070	0.070	0.000	0.000	0.000
26	A	26	LEU	0	0.000	0.002	40.372	0.003	0.003	0.000	0.000	0.000
27	A	27	VAL	0	0.095	0.056	41.265	0.003	0.003	0.000	0.000	0.000
28	A	28	GLN	0	-0.069	-0.038	40.264	0.004	0.004	0.000	0.000	0.000
29	A	29	GLU	-1	-0.985	-1.001	44.725	-0.042	-0.042	0.000	0.000	0.000
30	A	30	ALA	0	0.006	0.015	46.262	0.003	0.003	0.000	0.000	0.000
31	A	31	ILE	0	0.022	0.001	46.384	0.002	0.002	0.000	0.000	0.000
32	A	32	ASP	-1	-0.928	-0.975	48.991	-0.042	-0.042	0.000	0.000	0.000
33	A	33	LYS	1	0.924	0.968	49.677	0.039	0.039	0.000	0.000	0.000
34	A	34	ALA	0	0.024	0.024	52.247	0.002	0.002	0.000	0.000	0.000
35	A	35	THR	0	0.044	0.057	53.375	0.002	0.002	0.000	0.000	0.000
36	A	36	GLU	-1	-0.959	-0.971	55.387	-0.031	-0.031	0.000	0.000	0.000
37	A	37	ALA	0	-0.010	-0.005	56.705	0.002	0.002	0.000	0.000	0.000
38	A	38	LEU	0	0.016	0.005	58.022	0.002	0.002	0.000	0.000	0.000
39	A	39	ASN	0	-0.116	-0.084	58.494	0.002	0.002	0.000	0.000	0.000
40	A	40	LYS	1	0.835	0.913	60.494	0.032	0.032	0.000	0.000	0.000
41	A	41	GLN	0	-0.056	-0.025	63.018	0.002	0.002	0.000	0.000	0.000
42	A	42	ASN	0	-0.017	0.015	59.913	0.002	0.002	0.000	0.000	0.000
43	A	43	VAL	0	0.060	0.010	60.059	-0.001	-0.001	0.000	0.000	0.000
44	A	44	GLU	-1	-0.946	-0.950	58.056	-0.025	-0.025	0.000	0.000	0.000
45	A	45	LEU	0	0.005	-0.022	54.834	-0.001	-0.001	0.000	0.000	0.000
46	A	46	ALA	0	0.026	0.012	55.045	-0.002	-0.002	0.000	0.000	0.000
47	A	47	GLU	-1	-0.887	-0.965	54.902	-0.024	-0.024	0.000	0.000	0.000
48	A	48	GLU	-1	-1.000	-0.989	52.398	-0.032	-0.032	0.000	0.000	0.000
49	A	49	VAL	0	-0.016	-0.010	50.375	-0.001	-0.001	0.000	0.000	0.000
50	A	50	ILE	0	0.020	0.022	50.203	-0.001	-0.001	0.000	0.000	0.000
51	A	51	LYS	1	0.846	0.938	50.493	0.027	0.027	0.000	0.000	0.000
52	A	52	GLY	0	-0.086	-0.054	47.454	-0.001	-0.001	0.000	0.000	0.000
53	A	53	ASP	-1	-0.834	-0.925	45.866	-0.045	-0.045	0.000	0.000	0.000
54	A	54	ASP	-1	-0.859	-0.926	45.092	-0.034	-0.034	0.000	0.000	0.000
55	A	55	THR	0	-0.144	-0.072	40.970	-0.001	-0.001	0.000	0.000	0.000
56	A	56	ILE	0	-0.024	-0.026	40.734	-0.004	-0.004	0.000	0.000	0.000
57	A	57	ASP	-1	-0.758	-0.862	40.254	-0.045	-0.045	0.000	0.000	0.000
58	A	58	LEU	0	-0.133	-0.076	39.197	-0.002	-0.002	0.000	0.000	0.000
59	A	59	LEU	0	-0.032	-0.025	35.659	-0.003	-0.003	0.000	0.000	0.000
60	A	60	GLU	-1	-0.760	-0.871	35.205	-0.065	-0.065	0.000	0.000	0.000
61	A	61	VAL	0	0.017	0.009	34.786	-0.004	-0.004	0.000	0.000	0.000
62	A	62	ASP	-1	-0.964	-0.968	32.304	-0.073	-0.073	0.000	0.000	0.000
63	A	63	ILE	0	0.022	-0.001	30.325	-0.007	-0.007	0.000	0.000	0.000
64	A	64	GLU	-1	-0.704	-0.767	29.920	-0.076	-0.076	0.000	0.000	0.000
65	A	65	ARG	1	0.717	0.744	29.834	0.040	0.040	0.000	0.000	0.000
66	A	66	ARG	1	0.852	0.932	26.987	0.090	0.090	0.000	0.000	0.000
67	A	67	CYS	0	0.023	0.015	25.586	-0.012	-0.012	0.000	0.000	0.000
68	A	68	ILE	0	0.014	0.006	25.051	-0.007	-0.007	0.000	0.000	0.000
69	A	69	ARG	1	0.852	0.945	23.984	0.061	0.061	0.000	0.000	0.000
70	A	70	MET	0	-0.037	-0.007	21.198	0.002	0.002	0.000	0.000	0.000
71	A	71	ILE	0	0.025	0.017	20.097	-0.023	-0.023	0.000	0.000	0.000
72	A	72	ALA	0	-0.070	-0.035	20.374	-0.003	-0.003	0.000	0.000	0.000
73	A	73	LEU	0	-0.081	-0.047	18.711	0.012	0.012	0.000	0.000	0.000
74	A	74	TYR	0	-0.149	-0.174	15.406	0.005	0.005	0.000	0.000	0.000
75	A	75	GLN	0	-0.056	-0.002	12.522	-0.021	-0.021	0.000	0.000	0.000
76	A	76	PRO	0	0.022	0.032	15.572	-0.038	-0.038	0.000	0.000	0.000
77	A	77	GLU	-1	-0.889	-0.961	12.142	-0.472	-0.472	0.000	0.000	0.000
78	A	78	ALA	0	-0.049	-0.050	16.894	0.010	0.010	0.000	0.000	0.000
79	A	79	GLY	0	0.057	0.036	18.969	0.025	0.025	0.000	0.000	0.000
80	A	80	ASP	-1	-0.852	-0.919	16.595	-0.367	-0.367	0.000	0.000	0.000
81	A	81	LEU	0	-0.041	-0.028	19.920	0.032	0.032	0.000	0.000	0.000
82	A	82	ARG	1	0.944	0.962	21.775	0.229	0.229	0.000	0.000	0.000
83	A	83	MET	0	0.055	0.052	23.203	0.012	0.012	0.000	0.000	0.000
84	A	84	ILE	0	-0.015	0.002	21.211	0.015	0.015	0.000	0.000	0.000
85	A	85	MET	0	-0.025	-0.015	25.381	0.015	0.015	0.000	0.000	0.000
86	A	86	GLY	0	0.019	0.014	27.649	0.011	0.011	0.000	0.000	0.000
87	A	87	ILE	0	0.015	-0.004	26.723	0.008	0.008	0.000	0.000	0.000
88	A	88	TYR	0	-0.073	-0.055	29.305	0.008	0.008	0.000	0.000	0.000
89	A	89	LYS	1	0.963	0.982	31.158	0.092	0.092	0.000	0.000	0.000
90	A	90	ILE	0	0.035	0.018	32.407	0.005	0.005	0.000	0.000	0.000
91	A	91	VAL	0	-0.041	-0.012	33.171	0.002	0.002	0.000	0.000	0.000
92	A	92	SER	0	0.023	0.016	35.163	0.003	0.003	0.000	0.000	0.000
93	A	93	ASP	-1	-0.872	-0.913	38.065	-0.069	-0.069	0.000	0.000	0.000
94	A	94	LEU	0	0.002	-0.027	36.214	0.003	0.003	0.000	0.000	0.000
95	A	95	GLU	-1	-0.813	-0.892	39.811	-0.047	-0.047	0.000	0.000	0.000
96	A	96	ARG	1	0.790	0.893	41.408	0.050	0.050	0.000	0.000	0.000
97	A	97	MET	0	-0.056	-0.011	41.933	0.001	0.001	0.000	0.000	0.000
98	A	98	GLY	0	-0.036	-0.018	44.129	0.002	0.002	0.000	0.000	0.000
99	A	99	ASP	-1	-0.818	-0.898	45.633	-0.037	-0.037	0.000	0.000	0.000
100	A	100	GLU	-1	-0.851	-0.930	47.678	-0.040	-0.040	0.000	0.000	0.000
101	A	101	ALA	0	-0.044	-0.038	48.688	0.002	0.002	0.000	0.000	0.000
102	A	102	GLU	-1	-0.879	-0.929	49.575	-0.031	-0.031	0.000	0.000	0.000
103	A	103	ASN	0	0.032	0.007	51.401	0.004	0.004	0.000	0.000	0.000
104	A	104	ILE	0	-0.101	-0.041	51.843	0.002	0.002	0.000	0.000	0.000
105	A	105	ALA	0	-0.018	-0.021	53.896	0.002	0.002	0.000	0.000	0.000
106	A	106	GLU	-1	-0.815	-0.922	55.617	-0.025	-0.025	0.000	0.000	0.000
107	A	107	ARG	1	0.804	0.896	57.694	0.030	0.030	0.000	0.000	0.000
108	A	108	ALA	0	-0.013	-0.001	58.729	0.001	0.001	0.000	0.000	0.000
109	A	109	ILE	0	0.014	0.019	59.276	0.001	0.001	0.000	0.000	0.000
110	A	110	LEU	0	-0.023	-0.015	61.897	0.001	0.001	0.000	0.000	0.000
111	A	111	LEU	0	-0.099	-0.062	61.907	0.001	0.001	0.000	0.000	0.000
112	A	112	ALA	0	0.004	0.005	64.200	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-1.017	-0.988	66.063	-0.020	-0.020	0.000	0.000	0.000
114	A	114	GLU	-1	-0.978	-1.023	69.143	-0.019	-0.019	0.000	0.000	0.000
115	A	115	PRO	0	-0.046	-0.007	69.413	-0.001	-0.001	0.000	0.000	0.000
116	A	116	PRO	0	0.061	0.044	67.553	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.044	0.017	67.959	0.000	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.806	0.865	64.975	0.029	0.029	0.000	0.000	0.000
119	A	119	PRO	0	-0.023	-0.017	66.595	0.000	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.009	-0.013	61.730	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.059	0.026	61.503	-0.001	-0.001	0.000	0.000	0.000
122	A	122	ASN	0	0.006	0.004	60.048	-0.002	-0.002	0.000	0.000	0.000
123	A	123	ILE	0	0.035	0.030	57.100	-0.001	-0.001	0.000	0.000	0.000
124	A	124	ASN	0	-0.045	-0.015	56.374	-0.002	-0.002	0.000	0.000	0.000
125	A	125	PHE	0	-0.007	-0.015	55.572	-0.001	-0.001	0.000	0.000	0.000
126	A	126	MET	0	-0.038	0.000	53.747	-0.001	-0.001	0.000	0.000	0.000
127	A	127	SER	0	0.048	0.024	51.716	-0.002	-0.002	0.000	0.000	0.000
128	A	128	GLU	-1	-0.896	-0.947	50.532	-0.050	-0.050	0.000	0.000	0.000
129	A	129	ILE	0	-0.045	-0.015	49.103	-0.002	-0.002	0.000	0.000	0.000
130	A	130	VAL	0	0.074	0.028	47.695	-0.003	-0.003	0.000	0.000	0.000
131	A	131	LYS	1	0.824	0.927	46.209	0.046	0.046	0.000	0.000	0.000
132	A	132	GLU	-1	-0.966	-0.980	44.867	-0.068	-0.068	0.000	0.000	0.000
133	A	133	MET	0	-0.100	-0.038	43.382	-0.003	-0.003	0.000	0.000	0.000
134	A	134	VAL	0	0.028	0.013	41.234	-0.004	-0.004	0.000	0.000	0.000
135	A	135	ASN	0	-0.024	-0.007	39.575	-0.007	-0.007	0.000	0.000	0.000
136	A	136	ASP	-1	-0.862	-0.943	38.537	-0.083	-0.083	0.000	0.000	0.000
137	A	137	SER	0	-0.004	0.012	37.679	-0.007	-0.007	0.000	0.000	0.000
138	A	138	VAL	0	0.088	0.041	34.383	-0.008	-0.008	0.000	0.000	0.000
139	A	139	ILE	0	-0.087	-0.038	33.924	-0.009	-0.009	0.000	0.000	0.000
140	A	140	SER	0	-0.101	-0.072	33.012	-0.010	-0.010	0.000	0.000	0.000
141	A	141	PHE	0	0.058	0.019	29.536	-0.010	-0.010	0.000	0.000	0.000
142	A	142	ILE	0	-0.038	-0.007	28.810	-0.013	-0.013	0.000	0.000	0.000
143	A	143	GLN	0	-0.076	-0.039	27.912	-0.017	-0.017	0.000	0.000	0.000
144	A	144	GLN	0	-0.002	0.004	25.180	0.005	0.005	0.000	0.000	0.000
145	A	145	ASP	-1	-0.904	-0.938	30.193	-0.115	-0.115	0.000	0.000	0.000
146	A	146	THR	0	0.063	0.008	33.010	0.006	0.006	0.000	0.000	0.000
147	A	147	LEU	0	-0.049	-0.035	35.079	0.007	0.007	0.000	0.000	0.000
148	A	148	LEU	0	-0.087	-0.049	36.689	0.007	0.007	0.000	0.000	0.000
149	A	149	ALA	0	0.097	0.052	36.216	0.005	0.005	0.000	0.000	0.000
150	A	150	LYS	1	0.950	0.973	37.717	0.100	0.100	0.000	0.000	0.000
151	A	151	LYS	1	0.919	0.970	40.352	0.089	0.089	0.000	0.000	0.000
152	A	152	VAL	0	-0.033	-0.017	40.186	0.004	0.004	0.000	0.000	0.000
153	A	153	ILE	0	0.043	0.017	40.785	0.003	0.003	0.000	0.000	0.000
154	A	154	GLU	-1	-0.996	-0.984	43.841	-0.063	-0.063	0.000	0.000	0.000
155	A	155	LYS	1	0.890	0.941	45.100	0.068	0.068	0.000	0.000	0.000
156	A	156	ASP	-1	-0.794	-0.907	46.383	-0.053	-0.053	0.000	0.000	0.000
157	A	157	ASP	-1	-0.788	-0.878	48.347	-0.051	-0.051	0.000	0.000	0.000
158	A	158	THR	0	-0.132	-0.058	51.010	0.003	0.003	0.000	0.000	0.000
159	A	159	VAL	0	-0.009	-0.001	50.053	0.003	0.003	0.000	0.000	0.000
160	A	160	ASP	-1	-0.807	-0.885	51.678	-0.045	-0.045	0.000	0.000	0.000
161	A	161	GLU	-1	-1.025	-1.041	53.991	-0.041	-0.041	0.000	0.000	0.000
162	A	162	LEU	0	-0.114	-0.063	55.107	0.002	0.002	0.000	0.000	0.000
163	A	163	TYR	0	-0.056	-0.091	55.768	0.002	0.002	0.000	0.000	0.000
164	A	164	HIS	0	-0.020	-0.020	57.261	0.004	0.004	0.000	0.000	0.000
165	A	165	GLN	0	-0.059	-0.036	60.441	0.002	0.002	0.000	0.000	0.000
166	A	166	LEU	0	-0.012	0.001	60.433	0.002	0.002	0.000	0.000	0.000
167	A	167	GLU	-1	-0.752	-0.808	61.229	-0.029	-0.029	0.000	0.000	0.000
168	A	168	ARG	1	0.886	0.945	63.834	0.031	0.031	0.000	0.000	0.000
169	A	169	GLU	-1	-0.792	-0.878	65.370	-0.028	-0.028	0.000	0.000	0.000
170	A	170	LEU	0	0.003	0.001	63.924	0.001	0.001	0.000	0.000	0.000
171	A	171	MET	0	-0.039	0.001	67.906	0.001	0.001	0.000	0.000	0.000
172	A	172	THR	0	-0.009	-0.018	69.817	0.001	0.001	0.000	0.000	0.000
173	A	173	TYR	0	0.039	0.021	69.704	0.001	0.001	0.000	0.000	0.000
174	A	174	VAL	0	-0.041	-0.023	70.316	0.001	0.001	0.000	0.000	0.000
175	A	175	LEU	0	-0.071	-0.055	73.067	0.001	0.001	0.000	0.000	0.000
176	A	176	GLU	-1	-0.983	-0.971	75.499	-0.021	-0.021	0.000	0.000	0.000
177	A	177	ASP	-1	-0.831	-0.936	76.568	-0.018	-0.018	0.000	0.000	0.000
178	A	178	PRO	0	0.009	0.008	75.467	0.000	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.882	0.966	74.921	0.017	0.017	0.000	0.000	0.000
180	A	180	ASN	0	-0.005	-0.017	72.119	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.060	-0.019	70.251	-0.001	-0.001	0.000	0.000	0.000
182	A	182	LYS	1	0.976	0.985	68.795	0.019	0.019	0.000	0.000	0.000
183	A	183	ARG	1	0.997	1.005	67.410	0.021	0.021	0.000	0.000	0.000
184	A	184	ALA	0	0.011	0.002	66.204	-0.001	-0.001	0.000	0.000	0.000
185	A	185	MET	0	-0.010	0.000	64.437	-0.001	-0.001	0.000	0.000	0.000
186	A	186	HIS	0	0.056	0.046	62.809	-0.002	-0.002	0.000	0.000	0.000
187	A	187	LEU	0	0.043	0.012	61.405	-0.001	-0.001	0.000	0.000	0.000
188	A	188	SER	0	-0.053	-0.022	61.016	-0.001	-0.001	0.000	0.000	0.000
189	A	189	PHE	0	-0.049	-0.034	57.481	-0.001	-0.001	0.000	0.000	0.000
190	A	190	VAL	0	0.027	0.034	56.928	-0.001	-0.001	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.014	55.866	-0.002	-0.002	0.000	0.000	0.000
192	A	192	ARG	1	0.880	0.928	55.501	0.030	0.030	0.000	0.000	0.000
193	A	193	HIS	0	-0.003	-0.018	52.443	0.000	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.067	-0.086	51.050	-0.001	-0.001	0.000	0.000	0.000
195	A	195	GLU	-1	-0.905	-0.975	50.557	-0.047	-0.047	0.000	0.000	0.000
196	A	196	ARG	1	0.997	1.016	49.141	0.041	0.041	0.000	0.000	0.000
197	A	197	ILE	0	-0.031	-0.013	46.038	-0.003	-0.003	0.000	0.000	0.000
198	A	198	ALA	0	-0.059	-0.043	45.573	-0.003	-0.003	0.000	0.000	0.000
199	A	199	ASP	-1	-0.814	-0.905	45.416	-0.059	-0.059	0.000	0.000	0.000
200	A	200	HIS	0	-0.051	-0.020	42.491	0.000	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.040	-0.041	41.319	-0.005	-0.005	0.000	0.000	0.000
202	A	202	GLU	-1	-0.916	-0.966	40.573	-0.072	-0.072	0.000	0.000	0.000
203	A	203	ASN	0	0.049	0.021	39.314	-0.004	-0.004	0.000	0.000	0.000
204	A	204	VAL	0	-0.042	-0.013	35.449	-0.007	-0.007	0.000	0.000	0.000
205	A	205	ALA	0	-0.015	-0.006	35.769	-0.008	-0.008	0.000	0.000	0.000
206	A	206	GLU	-1	-0.875	-0.938	36.502	-0.086	-0.086	0.000	0.000	0.000
207	A	207	ALA	0	-0.075	-0.042	33.131	-0.008	-0.008	0.000	0.000	0.000
208	A	208	ALA	0	-0.054	-0.030	32.113	-0.010	-0.010	0.000	0.000	0.000
209	A	209	ILE	0	0.005	-0.003	31.893	-0.011	-0.011	0.000	0.000	0.000
210	A	210	TYR	0	-0.064	-0.006	28.342	-0.010	-0.010	0.000	0.000	0.000
211	A	211	LEU	0	-0.034	-0.032	26.735	-0.010	-0.010	0.000	0.000	0.000
212	A	212	SER	0	-0.060	-0.021	27.545	-0.012	-0.012	0.000	0.000	0.000
213	A	213	GLU	-1	-0.993	-1.005	28.638	-0.118	-0.118	0.000	0.000	0.000
214	A	214	GLY	0	-0.080	-0.026	26.764	-0.003	-0.003	0.000	0.000	0.000
215	A	215	GLU	-1	-1.071	-1.026	21.133	-0.299	-0.299	0.000	0.000	0.000

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