FMO DATABASE

FMODB ID: VQMQ1

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1793098.019779
FMO2-HF: Nuclear repulsion	1720395.572511
FMO2-HF: Total energy	-72702.447268
FMO2-MP2: Total energy	-72913.46241

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.
-22.275	-10.82	11.659	-8.671	-14.445	-0.057

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 : 0.008 / q_NPA : 0.015

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	-0.006	0.006	3.858	0.976	2.473	-0.017	-0.761	-0.719	0.002
4	B	4	LEU	0	-0.026	-0.012	6.451	0.085	0.085	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.018	0.012	10.252	-0.144	-0.144	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.924	0.965	12.225	0.124	0.124	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.008	0.000	14.968	-0.060	-0.060	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.006	-0.002	18.375	0.039	0.039	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.797	-0.874	22.116	-0.032	-0.032	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.026	-0.001	24.182	0.013	0.013	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.002	0.003	24.911	0.004	0.004	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.868	0.913	27.458	-0.056	-0.056	0.000	0.000	0.000	0.000
13	B	13	ILE	0	0.000	-0.001	29.455	0.011	0.011	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.005	-0.012	31.318	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.079	0.045	34.425	0.006	0.006	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.906	-0.963	35.209	0.083	0.083	0.000	0.000	0.000	0.000
17	B	17	GLN	0	-0.063	-0.049	29.106	0.020	0.020	0.000	0.000	0.000	0.000
18	B	18	PHE	0	-0.016	-0.002	33.867	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	HIS	0	-0.034	-0.006	35.949	0.003	0.003	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.903	0.964	30.235	-0.136	-0.136	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.794	-0.885	29.185	0.160	0.160	0.000	0.000	0.000	0.000
22	B	22	THR	0	0.046	0.021	29.820	0.006	0.006	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.065	0.037	25.263	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.051	-0.031	25.336	0.014	0.014	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.025	0.007	25.344	0.009	0.009	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.009	-0.005	23.915	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	27	THR	0	0.006	-0.012	20.204	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.033	0.002	21.190	0.030	0.030	0.000	0.000	0.000	0.000
29	B	29	GLN	0	-0.034	-0.031	22.450	0.010	0.010	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.017	0.014	19.878	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	31	ASN	0	0.033	0.014	16.810	0.019	0.019	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.009	-0.002	18.902	0.009	0.009	0.000	0.000	0.000	0.000
33	B	33	LYS	1	0.780	0.874	20.830	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	34	PHE	0	-0.008	-0.031	15.852	-0.025	-0.025	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.005	0.004	14.568	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	36	ASN	0	-0.041	-0.022	12.008	0.034	0.034	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.889	0.969	13.350	-0.145	-0.145	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.003	0.000	12.604	-0.035	-0.035	0.000	0.000	0.000	0.000
39	B	39	ILE	0	0.000	0.007	13.260	0.057	0.057	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.045	-0.001	14.492	-0.104	-0.104	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.041	-0.027	15.538	-0.017	-0.017	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.017	0.018	11.398	-0.056	-0.056	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.087	0.030	9.525	-0.313	-0.313	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.025	0.007	8.013	0.190	0.190	0.000	0.000	0.000	0.000
45	B	45	CYS	0	-0.053	-0.016	8.471	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.010	0.008	6.299	0.096	0.096	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.001	-0.028	10.665	0.020	0.020	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.036	-0.012	13.031	-0.032	-0.032	0.000	0.000	0.000	0.000
49	B	49	TYR	0	-0.056	-0.020	12.709	0.037	0.037	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.799	-0.905	15.350	0.280	0.280	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.017	-0.004	18.770	-0.040	-0.040	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.060	-0.032	18.221	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.000	-0.002	22.535	-0.011	-0.011	0.000	0.000	0.000	0.000
54	B	54	VAL	0	-0.001	0.000	25.612	0.002	0.002	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.888	-0.918	28.420	0.002	0.002	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.915	-0.965	31.667	0.046	0.046	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.015	-0.012	34.326	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	58	GLN	0	0.008	0.009	35.154	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	LEU	0	0.034	0.009	36.575	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.877	0.955	34.902	-0.019	-0.019	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.006	-0.004	40.368	0.003	0.003	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.011	0.010	42.370	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.795	-0.852	36.754	0.043	0.043	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.025	0.014	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.033	-0.024	34.639	0.003	0.003	0.000	0.000	0.000	0.000
66	B	66	SER	0	0.018	0.009	33.531	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	67	TYR	0	-0.079	-0.072	32.152	0.004	0.004	0.000	0.000	0.000	0.000
68	B	68	ILE	0	0.009	-0.004	29.615	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	69	ASN	0	-0.025	-0.006	28.280	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.001	-0.009	23.378	0.012	0.012	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.022	-0.014	20.821	-0.028	-0.028	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.016	-0.017	17.127	0.027	0.027	0.000	0.000	0.000	0.000
73	B	73	ARG	1	0.884	0.937	14.085	-0.308	-0.308	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.025	0.011	13.201	0.064	0.064	0.000	0.000	0.000	0.000
75	B	75	VAL	0	0.021	0.014	7.859	-0.088	-0.088	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.016	-0.016	8.041	0.081	0.081	0.000	0.000	0.000	0.000
77	B	77	PHE	0	0.015	0.005	2.491	-2.515	-1.455	1.596	-0.550	-2.106	0.001
78	B	78	LYS	1	0.767	0.857	4.272	2.473	2.819	-0.001	-0.102	-0.243	0.000
79	B	79	PRO	0	0.006	0.028	2.088	-2.874	-1.338	3.134	-2.394	-2.277	0.001
80	B	80	PHE	0	-0.040	-0.014	2.975	2.897	2.469	0.105	0.847	-0.524	-0.001
81	B	81	LEU	0	-0.015	-0.015	5.747	0.062	0.062	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.024	0.011	9.177	0.237	0.237	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.850	-0.933	2.601	-21.637	-15.045	4.074	-5.092	-5.574	-0.060
84	B	84	ILE	0	0.004	-0.013	6.672	0.373	0.373	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.009	0.016	2.281	-0.768	-0.879	2.519	-0.394	-2.015	-0.001
86	B	86	THR	0	-0.026	-0.031	3.260	0.936	1.186	0.008	-0.037	-0.221	0.000
87	B	87	GLY	0	-0.002	0.001	4.239	0.142	0.278	-0.001	-0.031	-0.104	0.000
88	B	88	TRP	0	-0.032	-0.007	6.911	-0.070	-0.070	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.012	0.019	10.710	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.010	-0.007	13.594	0.025	0.025	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.926	0.950	15.203	0.064	0.064	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.011	0.042	17.560	-0.051	-0.051	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.106	-0.073	19.752	0.036	0.036	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.082	0.039	22.216	-0.020	-0.020	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.865	-0.915	21.739	-0.177	-0.177	0.000	0.000	0.000	0.000
96	B	96	GLY	0	-0.008	-0.025	18.741	-0.043	-0.043	0.000	0.000	0.000	0.000
97	B	97	ILE	0	0.008	0.021	14.530	0.050	0.050	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.817	0.908	13.915	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	99	VAL	0	0.021	0.012	8.501	0.051	0.051	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.012	0.002	9.851	0.071	0.071	0.000	0.000	0.000	0.000
101	B	101	LEU	0	-0.006	-0.013	3.650	-0.653	-0.076	0.242	-0.157	-0.662	0.001
102	B	102	LEU	0	-0.011	-0.012	7.429	0.314	0.314	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.036	0.028	10.811	0.074	0.074	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.052	-0.012	5.283	-0.044	-0.044	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.000	-0.022	7.330	-0.357	-0.357	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.834	-0.933	9.083	0.607	0.607	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.918	-0.934	11.609	-0.219	-0.219	0.000	0.000	0.000	0.000
108	B	108	ILE	0	0.014	-0.002	6.316	-0.185	-0.185	0.000	0.000	0.000	0.000
109	B	109	PHE	0	-0.052	-0.022	10.606	0.129	0.129	0.000	0.000	0.000	0.000
110	B	110	ILE	0	0.032	0.024	10.854	-0.141	-0.141	0.000	0.000	0.000	0.000
111	B	111	PRO	0	0.001	0.003	14.456	0.074	0.074	0.000	0.000	0.000	0.000
112	B	112	GLN	0	0.040	0.014	18.195	-0.046	-0.046	0.000	0.000	0.000	0.000
113	B	113	ASN	0	-0.028	-0.023	19.096	0.005	0.005	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.058	-0.015	15.189	-0.030	-0.030	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.026	0.010	16.330	-0.059	-0.059	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.057	0.029	17.376	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.939	-0.965	20.715	-0.244	-0.244	0.000	0.000	0.000	0.000
118	B	118	GLY	0	0.012	0.007	24.300	0.013	0.013	0.000	0.000	0.000	0.000
119	B	119	CYS	0	-0.086	-0.011	21.741	0.016	0.016	0.000	0.000	0.000	0.000
120	B	120	TYR	0	-0.011	-0.005	23.936	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	121	TYR	0	0.003	-0.010	22.972	0.004	0.004	0.000	0.000	0.000	0.000
122	B	122	THR	0	0.015	0.000	25.643	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	PRO	0	-0.029	-0.024	27.254	0.007	0.007	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.979	-0.995	28.908	-0.049	-0.049	0.000	0.000	0.000	0.000
125	B	125	GLU	-1	-0.811	-0.885	26.913	-0.060	-0.060	0.000	0.000	0.000	0.000
126	B	126	SER	0	-0.080	-0.034	23.522	0.010	0.010	0.000	0.000	0.000	0.000
127	B	127	ALA	0	0.038	0.027	22.093	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	128	TRP	0	-0.074	-0.042	20.049	-0.018	-0.018	0.000	0.000	0.000	0.000
129	B	129	ILE	0	-0.014	0.006	22.000	0.006	0.006	0.000	0.000	0.000	0.000
130	B	130	TRP	0	0.057	-0.002	19.685	-0.025	-0.025	0.000	0.000	0.000	0.000
131	B	131	PRO	0	-0.043	-0.006	23.247	0.014	0.014	0.000	0.000	0.000	0.000
132	B	132	MET	0	-0.036	-0.027	24.599	-0.024	-0.024	0.000	0.000	0.000	0.000
133	B	133	ASP	-1	-0.887	-0.941	27.428	-0.134	-0.134	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.917	-0.966	31.055	-0.092	-0.092	0.000	0.000	0.000	0.000
135	B	135	GLU	-1	-0.918	-0.932	31.806	-0.080	-0.080	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.045	-0.008	27.172	0.009	0.009	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.821	0.886	26.537	0.074	0.074	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.016	0.008	21.112	0.017	0.017	0.000	0.000	0.000	0.000
139	B	139	TYR	0	-0.038	-0.045	22.049	-0.024	-0.024	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.031	-0.030	15.884	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.815	-0.910	18.327	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	142	VAL	0	-0.021	-0.039	17.165	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	ASN	0	-0.082	-0.051	15.370	0.042	0.042	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.801	-0.870	15.007	0.099	0.099	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.907	0.953	10.617	-0.296	-0.296	0.000	0.000	0.000	0.000
146	B	146	ILE	0	0.016	0.003	9.687	-0.047	-0.047	0.000	0.000	0.000	0.000
147	B	147	ARG	1	0.789	0.884	8.007	0.457	0.457	0.000	0.000	0.000	0.000
148	B	148	PHE	0	0.029	0.000	5.941	0.069	0.069	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.857	0.900	7.521	0.799	0.799	0.000	0.000	0.000	0.000
150	B	150	ILE	0	0.000	0.004	5.153	0.310	0.310	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.765	-0.833	8.786	-1.151	-1.151	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.897	0.931	12.018	0.803	0.803	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-0.749	-0.833	9.037	-1.854	-1.854	0.000	0.000	0.000	0.000
154	B	154	VAL	0	-0.045	-0.018	11.938	0.137	0.137	0.000	0.000	0.000	0.000
155	B	155	PHE	0	0.001	0.006	11.533	0.001	0.001	0.000	0.000	0.000	0.000
156	B	156	VAL	0	-0.036	-0.018	16.343	0.029	0.029	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.904	-0.949	19.352	-0.228	-0.228	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.052	-0.018	20.881	0.027	0.027	0.000	0.000	0.000	0.000
159	B	190	LYS	1	0.970	0.997	20.568	0.153	0.153	0.000	0.000	0.000	0.000
160	B	191	PRO	0	-0.011	-0.012	20.389	0.016	0.016	0.000	0.000	0.000	0.000
161	B	192	PRO	0	0.020	0.010	15.544	0.027	0.027	0.000	0.000	0.000	0.000
162	B	193	ALA	0	0.033	0.003	16.875	-0.038	-0.038	0.000	0.000	0.000	0.000
163	B	194	TYR	0	-0.051	-0.051	8.056	-0.094	-0.094	0.000	0.000	0.000	0.000
164	B	195	ALA	0	0.006	0.005	11.914	0.118	0.118	0.000	0.000	0.000	0.000
165	B	196	LEU	0	-0.017	0.000	6.342	-0.119	-0.119	0.000	0.000	0.000	0.000
166	B	197	LEU	0	-0.015	-0.012	10.583	0.203	0.203	0.000	0.000	0.000	0.000
167	B	198	GLY	0	0.026	0.005	10.236	-0.255	-0.255	0.000	0.000	0.000	0.000
168	B	199	SER	0	-0.065	-0.053	11.130	0.190	0.190	0.000	0.000	0.000	0.000
169	B	200	CYS	0	-0.049	-0.029	12.023	-0.074	-0.074	0.000	0.000	0.000	0.000
170	B	201	GLN	0	-0.016	-0.001	14.667	0.033	0.033	0.000	0.000	0.000	0.000
171	B	202	THR	0	-0.053	-0.033	15.407	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	203	ASP	-1	-0.846	-0.926	16.157	-0.384	-0.384	0.000	0.000	0.000	0.000
173	B	204	GLY	0	-0.019	-0.008	14.635	-0.064	-0.064	0.000	0.000	0.000	0.000
174	B	205	MET	0	-0.104	-0.043	10.898	-0.126	-0.126	0.000	0.000	0.000	0.000
175	B	206	GLY	0	0.054	0.016	12.665	0.079	0.079	0.000	0.000	0.000	0.000
176	B	207	LEU	0	-0.011	-0.001	12.799	-0.037	-0.037	0.000	0.000	0.000	0.000
177	B	208	VAL	0	-0.052	-0.023	10.202	-0.010	-0.010	0.000	0.000	0.000	0.000
178	B	209	SER	0	-0.049	-0.050	13.446	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	210	TRP	0	-0.011	-0.007	16.779	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	211	TRP	0	-0.017	-0.002	15.039	0.001	0.001	0.000	0.000	0.000	0.000
181	B	212	GLU	-1	-0.871	-0.908	12.405	-0.080	-0.080	0.000	0.000	0.000	0.000

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