FMO DATABASE

FMODB ID: 667RZ

Calculation Name: 2CXH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CXH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YC08

Base Structure: X-ray

Registration Date: 2023-03-13

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	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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1891045.306912
FMO2-HF: Nuclear repulsion	1823136.843579
FMO2-HF: Total energy	-67908.463333
FMO2-MP2: Total energy	-68110.453152

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:13:GLY)

Summations of interaction energy for fragment #1(A:13: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.
-1.48	-0.621	6.586	-3.987	-3.459	-0.015

Interaction energy analysis for fragmet #1(A:13: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 : 0.005

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	15	ARG	1	0.842	0.925	3.553	-0.177	2.450	-0.016	-1.494	-1.118	0.004
4	A	16	ILE	0	0.006	-0.006	5.667	-0.427	-0.427	0.000	0.000	0.000	0.000
5	A	17	LEU	0	0.000	0.020	8.716	0.312	0.312	0.000	0.000	0.000	0.000
6	A	18	VAL	0	0.019	0.007	10.519	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	19	THR	0	-0.004	-0.038	14.159	0.102	0.102	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.021	-0.015	16.933	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.055	0.033	20.410	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	22	ARG	1	0.915	0.949	22.573	0.102	0.102	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.941	0.978	24.647	0.053	0.053	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.010	0.033	23.475	0.001	0.001	0.000	0.000	0.000	0.000
13	A	25	SER	0	0.050	-0.019	26.317	0.019	0.019	0.000	0.000	0.000	0.000
14	A	26	PRO	0	-0.003	-0.025	27.399	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	27	ARG	1	0.796	0.863	27.468	0.122	0.122	0.000	0.000	0.000	0.000
16	A	28	ILE	0	0.007	0.021	23.144	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.942	0.979	22.807	0.056	0.056	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.038	-0.011	22.712	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	31	PHE	0	0.062	0.022	22.151	0.001	0.001	0.000	0.000	0.000	0.000
20	A	32	VAL	0	0.061	0.040	17.599	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	33	LYS	1	0.922	0.975	18.621	0.043	0.043	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.747	-0.844	19.777	-0.146	-0.146	0.000	0.000	0.000	0.000
23	A	35	LEU	0	0.016	0.007	17.469	0.000	0.000	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.024	-0.037	15.057	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.051	-0.005	15.345	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.023	-0.027	17.902	0.031	0.031	0.000	0.000	0.000	0.000
27	A	39	ILE	0	0.020	0.010	13.000	0.009	0.009	0.000	0.000	0.000	0.000
28	A	40	PRO	0	0.026	0.017	12.441	0.001	0.001	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.041	0.027	9.032	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.024	0.007	8.718	-0.121	-0.121	0.000	0.000	0.000	0.000
31	A	43	PHE	0	-0.017	-0.010	7.400	0.216	0.216	0.000	0.000	0.000	0.000
32	A	44	ARG	1	0.940	0.980	12.508	0.007	0.007	0.000	0.000	0.000	0.000
33	A	45	PHE	0	0.034	0.014	13.346	0.045	0.045	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.015	-0.005	15.459	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.822	0.929	18.187	0.210	0.210	0.000	0.000	0.000	0.000
36	A	48	GLY	0	0.044	0.015	19.533	0.012	0.012	0.000	0.000	0.000	0.000
37	A	49	HIS	0	-0.017	-0.034	22.178	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	50	TYR	0	0.026	0.011	16.649	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	51	SER	0	-0.050	-0.063	19.696	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	52	MET	0	-0.022	-0.026	16.076	0.024	0.024	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.785	-0.872	15.371	-0.130	-0.130	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.797	-0.867	14.793	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	55	LEU	0	-0.043	-0.031	13.738	0.039	0.039	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.065	0.037	10.867	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.849	0.912	9.767	0.004	0.004	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.798	-0.862	10.444	0.376	0.376	0.000	0.000	0.000	0.000
47	A	59	ALA	0	-0.021	-0.009	7.731	0.154	0.154	0.000	0.000	0.000	0.000
48	A	60	ILE	0	0.046	0.036	5.735	0.102	0.102	0.000	0.000	0.000	0.000
49	A	61	ILE	0	-0.017	0.003	5.883	0.939	0.939	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.753	0.860	6.791	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.057	0.028	2.753	0.097	0.198	0.419	-0.117	-0.403	0.002
52	A	64	ALA	0	-0.085	-0.043	2.249	-1.387	-3.575	6.184	-2.320	-1.676	-0.021
53	A	65	ASP	-1	-0.678	-0.818	3.692	-4.447	-4.128	-0.001	-0.056	-0.262	0.000
54	A	66	ARG	1	0.812	0.919	5.482	3.111	3.111	0.000	0.000	0.000	0.000
55	A	67	ILE	0	-0.001	0.009	9.105	0.197	0.197	0.000	0.000	0.000	0.000
56	A	68	VAL	0	-0.003	0.001	11.793	0.036	0.036	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.030	-0.014	14.810	0.081	0.081	0.000	0.000	0.000	0.000
58	A	70	VAL	0	-0.026	-0.019	18.019	0.005	0.005	0.000	0.000	0.000	0.000
59	A	71	GLY	0	-0.004	-0.008	21.035	0.028	0.028	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.753	-0.870	24.272	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.892	0.936	27.770	0.160	0.160	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.952	0.968	31.118	0.113	0.113	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.086	0.059	31.381	0.006	0.006	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.059	-0.030	29.973	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	77	PRO	0	0.036	0.013	24.803	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	78	GLY	0	-0.037	-0.029	26.493	0.005	0.005	0.000	0.000	0.000	0.000
67	A	79	ILE	0	-0.054	-0.023	23.513	0.001	0.001	0.000	0.000	0.000	0.000
68	A	80	ILE	0	0.028	0.022	18.689	0.012	0.012	0.000	0.000	0.000	0.000
69	A	81	ARG	1	0.928	0.979	19.430	0.280	0.280	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.018	0.003	13.579	0.009	0.009	0.000	0.000	0.000	0.000
71	A	83	TYR	0	-0.031	-0.034	13.467	0.101	0.101	0.000	0.000	0.000	0.000
72	A	84	ALA	0	0.059	0.045	10.162	-0.174	-0.174	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.067	-0.048	7.060	0.298	0.298	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.889	-0.939	6.930	-1.449	-1.449	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.043	0.021	8.845	0.184	0.184	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.058	-0.046	10.151	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	89	GLU	-1	-0.912	-0.941	12.462	-0.258	-0.258	0.000	0.000	0.000	0.000
78	A	90	ARG	1	0.941	0.956	13.825	0.187	0.187	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.007	0.016	12.253	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	92	ASP	-1	-0.808	-0.895	14.029	-0.391	-0.391	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.126	-0.079	14.913	-0.122	-0.122	0.000	0.000	0.000	0.000
82	A	94	ILE	0	0.078	0.037	12.757	0.042	0.042	0.000	0.000	0.000	0.000
83	A	95	VAL	0	0.037	0.016	16.524	0.043	0.043	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.082	-0.041	18.609	0.016	0.016	0.000	0.000	0.000	0.000
85	A	97	PHE	0	0.056	0.028	18.479	0.027	0.027	0.000	0.000	0.000	0.000
86	A	98	ILE	0	-0.021	-0.012	23.501	0.013	0.013	0.000	0.000	0.000	0.000
87	A	99	VAL	0	0.030	0.020	24.193	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.948	0.975	26.944	0.205	0.205	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.049	-0.034	29.318	0.018	0.018	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.009	0.007	25.358	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	103	SER	0	-0.003	0.021	28.554	0.016	0.016	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.003	-0.022	25.442	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	105	SER	0	0.029	0.002	25.475	0.015	0.015	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.804	0.859	24.896	0.119	0.119	0.000	0.000	0.000	0.000
95	A	107	GLU	-1	-0.772	-0.849	30.235	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.868	0.945	29.943	0.132	0.132	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.907	0.972	32.338	0.074	0.074	0.000	0.000	0.000	0.000
98	A	110	TRP	0	0.063	0.027	27.207	0.008	0.008	0.000	0.000	0.000	0.000
99	A	111	GLY	0	0.022	0.006	27.498	0.002	0.002	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.018	-0.018	21.374	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.034	0.030	19.295	0.019	0.019	0.000	0.000	0.000	0.000
102	A	114	SER	0	-0.014	-0.008	20.621	0.015	0.015	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.037	-0.003	15.236	0.003	0.003	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.847	0.898	16.688	0.036	0.036	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.017	0.008	12.487	0.064	0.064	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.008	-0.002	10.634	0.035	0.035	0.000	0.000	0.000	0.000
107	A	119	GLU	-1	-0.768	-0.866	11.655	-0.204	-0.204	0.000	0.000	0.000	0.000
108	A	120	VAL	0	-0.001	-0.009	11.533	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.003	-0.002	13.562	0.092	0.092	0.000	0.000	0.000	0.000
110	A	122	VAL	0	0.011	0.014	15.516	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	123	ALA	0	-0.012	0.000	18.466	0.031	0.031	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.899	0.942	20.560	0.231	0.231	0.000	0.000	0.000	0.000
113	A	125	PRO	0	-0.013	0.010	24.221	0.013	0.013	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.003	-0.022	26.900	0.010	0.010	0.000	0.000	0.000	0.000
115	A	127	ASP	-1	-0.756	-0.832	30.341	-0.189	-0.189	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.009	-0.015	30.567	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.016	0.018	32.363	0.000	0.000	0.000	0.000	0.000	0.000
118	A	130	VAL	0	-0.008	-0.012	28.747	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.008	-0.007	27.503	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.023	0.013	25.860	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	133	GLU	-1	-0.757	-0.855	24.767	-0.297	-0.297	0.000	0.000	0.000	0.000
122	A	134	PHE	0	-0.055	-0.044	23.328	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.013	-0.002	21.515	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	136	ASP	-1	-0.844	-0.922	19.974	-0.472	-0.472	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.037	-0.026	18.807	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.037	-0.031	17.275	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.019	0.012	15.361	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	140	ILE	0	0.004	0.011	13.779	-0.171	-0.171	0.000	0.000	0.000	0.000
129	A	141	ALA	0	-0.035	-0.027	12.935	-0.196	-0.196	0.000	0.000	0.000	0.000
130	A	142	PHE	0	-0.058	-0.066	11.956	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	143	HIS	0	-0.026	-0.009	6.769	0.472	0.472	0.000	0.000	0.000	0.000
132	A	144	ALA	0	-0.057	-0.014	11.483	0.085	0.085	0.000	0.000	0.000	0.000
133	A	145	ARG	1	0.990	0.984	12.198	0.572	0.572	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.059	0.023	16.614	0.041	0.041	0.000	0.000	0.000	0.000
135	A	147	LYS	1	0.940	0.974	19.544	0.310	0.310	0.000	0.000	0.000	0.000
136	A	148	PRO	0	-0.005	-0.009	19.098	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.059	-0.027	16.647	0.002	0.002	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.892	-0.942	19.166	-0.162	-0.162	0.000	0.000	0.000	0.000
139	A	151	ALA	0	-0.021	-0.009	20.464	0.019	0.019	0.000	0.000	0.000	0.000
140	A	152	ALA	0	-0.029	-0.007	16.075	0.011	0.011	0.000	0.000	0.000	0.000
141	A	153	GLY	0	0.063	0.036	17.678	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	154	TYR	0	-0.012	-0.034	16.782	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	155	VAL	0	-0.034	0.004	17.346	0.041	0.041	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.854	-0.936	18.667	-0.280	-0.280	0.000	0.000	0.000	0.000
145	A	157	ALA	0	-0.011	-0.007	20.036	0.022	0.022	0.000	0.000	0.000	0.000
146	A	158	VAL	0	-0.020	-0.011	21.902	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	159	ILE	0	-0.028	-0.023	22.086	0.005	0.005	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.887	-0.936	26.578	-0.161	-0.161	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.047	-0.069	30.272	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.067	-0.032	32.011	0.011	0.011	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.782	-0.883	33.835	-0.162	-0.162	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.038	0.014	33.675	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.842	0.922	30.454	0.202	0.202	0.000	0.000	0.000	0.000
154	A	166	THR	0	-0.069	-0.064	30.223	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	167	VAL	0	0.041	0.045	26.086	0.006	0.006	0.000	0.000	0.000	0.000
156	A	168	ALA	0	0.013	0.003	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	VAL	0	-0.012	-0.011	22.599	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	170	THR	0	-0.013	-0.015	26.049	0.019	0.019	0.000	0.000	0.000	0.000
159	A	171	PHE	0	0.015	0.010	19.185	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.941	0.968	23.017	0.192	0.192	0.000	0.000	0.000	0.000
161	A	173	TYR	0	0.006	-0.016	19.430	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.025	0.020	23.398	0.015	0.015	0.000	0.000	0.000	0.000
163	A	175	GLY	0	0.005	0.010	25.620	0.011	0.011	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.012	0.001	27.156	0.011	0.011	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.042	-0.009	26.589	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	178	VAL	0	-0.003	-0.006	22.497	0.014	0.014	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.041	0.018	22.919	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	180	PRO	0	-0.080	-0.030	22.109	0.016	0.016	0.000	0.000	0.000	0.000
169	A	181	MET	0	0.001	0.009	24.650	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.023	-0.025	21.884	0.010	0.010	0.000	0.000	0.000	0.000
171	A	183	ARG	1	0.998	1.020	26.681	0.162	0.162	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.025	-0.020	22.771	0.003	0.003	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.034	0.013	27.141	0.012	0.012	0.000	0.000	0.000	0.000
174	A	186	LYS	1	0.846	0.900	26.891	0.239	0.239	0.000	0.000	0.000	0.000
175	A	187	PRO	0	-0.079	-0.036	24.633	0.023	0.023	0.000	0.000	0.000	0.000
176	A	188	ALA	0	0.008	0.001	27.940	0.004	0.004	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.842	-0.932	24.537	-0.298	-0.298	0.000	0.000	0.000	0.000
178	A	190	MET	0	-0.064	-0.011	22.526	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	191	VAL	0	0.033	0.002	19.079	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.854	0.964	19.060	0.436	0.436	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLY)