FMO DATABASE

FMODB ID: YV3V2

Calculation Name: 2CKZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CKZ

Chain ID: B

ChEMBL ID:

UniProt ID: P35718

Base Structure: X-ray

Registration Date: 2023-09-24

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	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1794307.312173
FMO2-HF: Nuclear repulsion	1721605.623339
FMO2-HF: Total energy	-72701.688834
FMO2-MP2: Total energy	-72912.76384

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-22.022	-12.152	11.185	-7.511	-13.543	-0.051

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	B	3	ILE	0	0.008	0.008	3.801	0.081	1.803	-0.021	-0.881	-0.821	0.003
4	B	4	LEU	0	-0.026	-0.009	6.311	0.311	0.311	0.000	0.000	0.000	0.000
5	B	5	SER	0	-0.013	-0.010	10.091	-0.222	-0.222	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.906	0.960	12.782	0.158	0.158	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.015	0.000	14.904	-0.052	-0.052	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.012	0.013	18.780	0.039	0.039	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.799	-0.879	21.989	-0.021	-0.021	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.021	0.006	24.081	0.015	0.015	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.010	-0.004	24.756	0.006	0.006	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.867	0.918	27.391	-0.067	-0.067	0.000	0.000	0.000	0.000
13	B	13	ILE	0	0.007	0.006	29.422	0.011	0.011	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.002	-0.011	31.124	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.077	0.043	34.359	0.006	0.006	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.922	-0.965	35.442	0.093	0.093	0.000	0.000	0.000	0.000
17	B	17	GLN	0	-0.041	-0.042	29.533	0.020	0.020	0.000	0.000	0.000	0.000
18	B	18	PHE	0	-0.012	0.007	33.893	0.006	0.006	0.000	0.000	0.000	0.000
19	B	19	HIS	0	-0.038	-0.009	36.068	0.003	0.003	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.906	0.958	30.273	-0.153	-0.153	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.817	-0.907	29.054	0.174	0.174	0.000	0.000	0.000	0.000
22	B	22	THR	0	0.048	0.024	29.480	0.006	0.006	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.070	0.029	25.278	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.057	-0.031	25.139	0.014	0.014	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.011	-0.009	25.207	0.013	0.013	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.010	-0.002	23.779	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	THR	0	0.033	0.000	19.972	0.001	0.001	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.031	0.016	21.193	0.031	0.031	0.000	0.000	0.000	0.000
29	B	29	GLN	0	-0.006	-0.023	22.396	0.012	0.012	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.003	0.022	19.451	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	31	ASN	0	0.034	0.021	16.911	0.037	0.037	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.015	-0.007	18.785	0.016	0.016	0.000	0.000	0.000	0.000
33	B	33	LYS	1	0.806	0.880	20.541	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	34	PHE	0	-0.031	-0.035	15.495	-0.031	-0.031	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.003	0.003	14.495	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	ASN	0	-0.039	-0.016	12.391	0.043	0.043	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.895	0.956	13.464	-0.203	-0.203	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.001	-0.007	12.523	-0.014	-0.014	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.006	0.003	13.094	0.035	0.035	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.035	-0.005	14.225	-0.111	-0.111	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.026	-0.016	15.635	-0.015	-0.015	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.027	0.006	11.071	-0.081	-0.081	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.093	0.029	9.296	-0.296	-0.296	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.012	0.021	7.961	0.162	0.162	0.000	0.000	0.000	0.000
45	B	45	CYS	0	-0.015	0.021	8.365	0.010	0.010	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.016	-0.001	6.577	0.116	0.116	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.008	-0.022	10.594	0.022	0.022	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.052	-0.019	13.036	-0.054	-0.054	0.000	0.000	0.000	0.000
49	B	49	TYR	0	-0.051	-0.015	12.830	0.039	0.039	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.792	-0.894	14.941	0.290	0.290	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.011	0.002	18.516	-0.045	-0.045	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.049	-0.028	18.272	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.004	-0.010	22.214	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	54	VAL	0	-0.036	-0.013	25.609	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.873	-0.915	28.363	0.002	0.002	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.933	-0.969	31.689	0.050	0.050	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.017	-0.013	34.183	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	58	GLN	0	0.003	0.020	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	LEU	0	0.034	-0.007	36.522	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.904	0.977	34.635	-0.023	-0.023	0.000	0.000	0.000	0.000
61	B	61	PRO	0	-0.007	-0.013	39.898	0.003	0.003	0.000	0.000	0.000	0.000
62	B	62	GLY	0	-0.011	0.003	41.800	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.772	-0.870	37.240	0.048	0.048	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.022	0.020	39.516	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.072	-0.051	34.633	0.003	0.003	0.000	0.000	0.000	0.000
66	B	66	SER	0	0.006	0.009	33.824	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	67	TYR	0	-0.062	-0.055	31.896	0.004	0.004	0.000	0.000	0.000	0.000
68	B	68	ILE	0	0.027	0.002	29.308	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	69	ASN	0	-0.021	0.002	28.038	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	VAL	0	-0.002	-0.016	23.071	0.010	0.010	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.003	-0.002	21.005	-0.027	-0.027	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.027	-0.025	16.964	0.029	0.029	0.000	0.000	0.000	0.000
73	B	73	ARG	1	0.894	0.947	13.892	-0.292	-0.292	0.000	0.000	0.000	0.000
74	B	74	ALA	0	-0.006	-0.014	13.219	0.066	0.066	0.000	0.000	0.000	0.000
75	B	75	VAL	0	0.043	0.022	7.661	-0.140	-0.140	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.003	-0.011	7.851	0.141	0.141	0.000	0.000	0.000	0.000
77	B	77	PHE	0	-0.008	-0.015	2.789	-2.734	-2.274	2.411	-0.719	-2.152	0.002
78	B	78	LYS	1	0.760	0.853	4.130	2.252	2.471	-0.001	-0.032	-0.186	0.000
79	B	79	PRO	0	0.017	0.033	2.598	-2.000	-0.603	0.411	-0.497	-1.311	0.000
80	B	80	PHE	0	-0.026	-0.014	3.692	1.809	2.273	0.012	-0.073	-0.403	0.000
81	B	81	LEU	0	-0.012	-0.021	5.810	0.004	0.004	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.008	0.008	9.181	0.177	0.177	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.863	-0.930	2.560	-20.445	-14.484	3.521	-4.559	-4.922	-0.055
84	B	84	ILE	0	0.016	-0.004	6.301	0.499	0.499	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.019	0.002	2.231	-0.166	-1.683	4.666	-0.534	-2.614	-0.002
86	B	86	THR	0	-0.022	-0.020	3.330	0.811	1.063	0.006	-0.044	-0.214	0.000
87	B	87	GLY	0	0.003	0.000	4.467	0.191	0.278	-0.001	-0.014	-0.073	0.000
88	B	88	TRP	0	-0.032	-0.002	7.030	-0.038	-0.038	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.018	0.029	10.740	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	90	SER	0	0.000	0.001	13.553	0.029	0.029	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.941	0.956	15.173	0.062	0.062	0.000	0.000	0.000	0.000
92	B	92	CYS	0	0.004	0.033	17.513	-0.050	-0.050	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.095	-0.056	19.716	0.032	0.032	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.091	0.037	21.932	-0.017	-0.017	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.874	-0.926	21.867	-0.180	-0.180	0.000	0.000	0.000	0.000
96	B	96	GLY	0	-0.018	-0.031	18.510	-0.042	-0.042	0.000	0.000	0.000	0.000
97	B	97	ILE	0	0.001	0.009	14.325	0.049	0.049	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.823	0.919	13.868	0.003	0.003	0.000	0.000	0.000	0.000
99	B	99	VAL	0	0.021	0.006	8.286	0.055	0.055	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.022	0.002	9.595	0.063	0.063	0.000	0.000	0.000	0.000
101	B	101	LEU	0	-0.014	-0.022	3.597	-0.733	-0.093	0.183	-0.146	-0.676	0.001
102	B	102	LEU	0	0.005	-0.008	6.967	0.412	0.412	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.023	0.024	10.230	0.178	0.178	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.063	-0.021	5.450	-0.077	0.031	-0.001	-0.009	-0.099	0.000
105	B	105	PHE	0	0.020	-0.006	7.368	-0.325	-0.325	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.844	-0.937	9.200	0.407	0.407	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.926	-0.949	11.244	-0.212	-0.212	0.000	0.000	0.000	0.000
108	B	108	ILE	0	0.013	0.013	5.945	-0.181	-0.181	0.000	0.000	0.000	0.000
109	B	109	PHE	0	-0.037	-0.011	10.190	0.125	0.125	0.000	0.000	0.000	0.000
110	B	110	ILE	0	0.018	0.036	10.767	-0.141	-0.141	0.000	0.000	0.000	0.000
111	B	111	PRO	0	0.011	0.017	14.096	0.079	0.079	0.000	0.000	0.000	0.000
112	B	112	GLN	0	0.085	0.043	17.791	-0.044	-0.044	0.000	0.000	0.000	0.000
113	B	113	ASN	0	-0.070	-0.025	18.974	0.015	0.015	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.077	-0.047	15.104	-0.041	-0.041	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.005	0.003	16.586	-0.046	-0.046	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.070	0.035	17.604	-0.016	-0.016	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.947	-0.972	20.734	-0.252	-0.252	0.000	0.000	0.000	0.000
118	B	118	GLY	0	0.037	0.018	24.174	0.017	0.017	0.000	0.000	0.000	0.000
119	B	119	CYS	0	-0.117	-0.031	21.621	0.017	0.017	0.000	0.000	0.000	0.000
120	B	120	TYR	0	0.004	0.007	23.777	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	121	TYR	0	0.003	-0.004	23.211	0.004	0.004	0.000	0.000	0.000	0.000
122	B	122	THR	0	0.016	0.015	25.532	0.002	0.002	0.000	0.000	0.000	0.000
123	B	123	PRO	0	-0.033	-0.022	27.022	0.007	0.007	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.975	-0.982	28.775	-0.049	-0.049	0.000	0.000	0.000	0.000
125	B	125	GLU	-1	-0.836	-0.927	26.987	-0.058	-0.058	0.000	0.000	0.000	0.000
126	B	126	SER	0	-0.083	-0.035	23.543	0.010	0.010	0.000	0.000	0.000	0.000
127	B	127	ALA	0	0.013	0.003	22.063	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	TRP	0	-0.059	-0.030	20.123	-0.016	-0.016	0.000	0.000	0.000	0.000
129	B	129	ILE	0	-0.006	0.006	21.837	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	130	TRP	0	0.026	-0.021	20.097	-0.028	-0.028	0.000	0.000	0.000	0.000
131	B	131	PRO	0	-0.021	0.005	23.641	0.013	0.013	0.000	0.000	0.000	0.000
132	B	132	MET	0	-0.003	-0.019	24.923	-0.025	-0.025	0.000	0.000	0.000	0.000
133	B	133	ASP	-1	-0.907	-0.936	27.863	-0.136	-0.136	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.931	-0.977	31.581	-0.093	-0.093	0.000	0.000	0.000	0.000
135	B	135	GLU	-1	-0.936	-0.932	32.051	-0.080	-0.080	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.049	-0.033	27.802	0.007	0.007	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.839	0.904	27.070	0.077	0.077	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.000	0.012	21.582	0.016	0.016	0.000	0.000	0.000	0.000
139	B	139	TYR	0	0.001	-0.032	22.267	-0.019	-0.019	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.062	-0.026	15.805	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.802	-0.907	18.524	-0.034	-0.034	0.000	0.000	0.000	0.000
142	B	142	VAL	0	-0.040	-0.059	17.300	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	143	ASN	0	-0.090	-0.053	15.203	0.040	0.040	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.864	-0.919	15.039	0.097	0.097	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.898	0.949	10.436	-0.363	-0.363	0.000	0.000	0.000	0.000
146	B	146	ILE	0	0.022	-0.004	9.761	-0.033	-0.033	0.000	0.000	0.000	0.000
147	B	147	ARG	1	0.821	0.909	8.348	0.353	0.353	0.000	0.000	0.000	0.000
148	B	148	PHE	0	0.043	-0.003	5.539	0.055	0.055	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.879	0.905	7.849	0.860	0.860	0.000	0.000	0.000	0.000
150	B	150	ILE	0	-0.012	-0.004	4.716	0.212	0.289	-0.001	-0.003	-0.072	0.000
151	B	151	GLU	-1	-0.759	-0.837	8.576	-1.122	-1.122	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.902	0.942	12.084	0.763	0.763	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-0.743	-0.840	9.293	-1.827	-1.827	0.000	0.000	0.000	0.000
154	B	154	VAL	0	-0.046	-0.022	12.021	0.121	0.121	0.000	0.000	0.000	0.000
155	B	155	PHE	0	0.002	0.010	11.654	0.037	0.037	0.000	0.000	0.000	0.000
156	B	156	VAL	0	-0.039	-0.028	16.227	0.028	0.028	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.930	-0.957	19.483	-0.199	-0.199	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.035	-0.008	20.862	0.029	0.029	0.000	0.000	0.000	0.000
159	B	190	LYS	1	0.964	1.003	20.051	0.144	0.144	0.000	0.000	0.000	0.000
160	B	191	PRO	0	-0.015	-0.022	20.698	0.014	0.014	0.000	0.000	0.000	0.000
161	B	192	PRO	0	0.028	0.002	15.802	0.024	0.024	0.000	0.000	0.000	0.000
162	B	193	ALA	0	0.019	0.005	16.769	-0.044	-0.044	0.000	0.000	0.000	0.000
163	B	194	TYR	0	-0.038	-0.040	7.962	-0.067	-0.067	0.000	0.000	0.000	0.000
164	B	195	ALA	0	0.003	0.011	12.007	0.115	0.115	0.000	0.000	0.000	0.000
165	B	196	LEU	0	-0.009	-0.001	6.509	-0.130	-0.130	0.000	0.000	0.000	0.000
166	B	197	LEU	0	-0.023	-0.015	10.637	0.169	0.169	0.000	0.000	0.000	0.000
167	B	198	GLY	0	0.015	-0.002	10.280	-0.257	-0.257	0.000	0.000	0.000	0.000
168	B	199	SER	0	-0.050	-0.065	10.925	0.180	0.180	0.000	0.000	0.000	0.000
169	B	200	CYS	0	-0.043	-0.028	12.113	-0.048	-0.048	0.000	0.000	0.000	0.000
170	B	201	GLN	0	-0.017	0.006	14.657	0.037	0.037	0.000	0.000	0.000	0.000
171	B	202	THR	0	-0.031	-0.016	15.534	0.000	0.000	0.000	0.000	0.000	0.000
172	B	203	ASP	-1	-0.861	-0.921	16.540	-0.371	-0.371	0.000	0.000	0.000	0.000
173	B	204	GLY	0	-0.010	-0.013	15.248	-0.056	-0.056	0.000	0.000	0.000	0.000
174	B	205	MET	0	-0.135	-0.067	11.240	-0.101	-0.101	0.000	0.000	0.000	0.000
175	B	206	GLY	0	0.059	0.013	12.663	0.069	0.069	0.000	0.000	0.000	0.000
176	B	207	LEU	0	-0.014	0.018	12.861	-0.036	-0.036	0.000	0.000	0.000	0.000
177	B	208	VAL	0	-0.024	-0.016	10.707	-0.012	-0.012	0.000	0.000	0.000	0.000
178	B	209	SER	0	-0.045	-0.023	13.867	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	210	TRP	0	0.026	-0.001	16.919	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	211	TRP	0	0.020	0.024	15.661	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	212	GLU	-1	-0.905	-0.929	13.089	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)