FMO DATABASE

FMODB ID: N2NQQ

Calculation Name: 2WNK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WNK

Chain ID: A

ChEMBL ID:

UniProt ID: Q6RUA7

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2236518.409681
FMO2-HF: Nuclear repulsion	2151612.658557
FMO2-HF: Total energy	-84905.751124
FMO2-MP2: Total energy	-85146.32209

3D Structure Molmil

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-11.903	-4.562	3.788	-4.595	-6.534	-0.016

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.025

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	6	CYS	0	-0.062	-0.007	3.814	-1.775	-0.117	-0.012	-0.746	-0.899	0.000
4	A	7	GLU	-1	-0.912	-0.969	5.811	1.721	1.721	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.077	-0.035	7.768	0.129	0.129	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.785	-0.868	9.926	-0.224	-0.224	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.012	0.009	13.077	0.028	0.028	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.084	-0.033	10.514	0.018	0.018	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.002	-0.018	9.248	0.073	0.073	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.022	0.008	2.952	-0.530	-0.071	0.124	-0.135	-0.448	-0.001
11	A	14	SER	0	-0.016	-0.017	6.343	0.344	0.344	0.000	0.000	0.000	0.000
12	A	15	PHE	0	-0.008	-0.007	2.226	-1.294	-0.434	1.622	-1.117	-1.364	-0.002
13	A	16	THR	0	-0.005	-0.010	7.784	0.293	0.293	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.018	-0.004	10.792	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.775	-0.887	12.598	-0.445	-0.445	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.849	0.944	15.051	0.252	0.252	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.030	0.000	15.855	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.004	-0.013	16.600	0.025	0.025	0.000	0.000	0.000	0.000
19	A	22	HIS	0	-0.054	-0.018	11.887	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.016	-0.017	8.502	0.024	0.024	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.026	-0.004	5.461	-0.103	-0.103	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.915	0.957	4.060	-0.155	0.055	-0.001	-0.060	-0.150	0.000
23	A	26	PHE	0	0.002	-0.002	2.293	-9.897	-6.909	2.015	-2.336	-2.667	-0.013
24	A	27	ASN	0	0.026	0.008	3.519	0.035	0.729	0.007	-0.081	-0.620	0.000
25	A	28	CYS	0	-0.054	0.012	5.522	-1.004	-1.004	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.082	0.050	7.397	0.215	0.215	0.000	0.000	0.000	0.000
27	A	30	SER	0	0.008	-0.017	8.919	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.062	-0.019	12.209	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.043	-0.024	10.894	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.816	-0.885	12.381	0.031	0.031	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.788	-0.831	12.786	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.039	-0.039	10.844	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.842	0.936	14.138	0.281	0.281	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.029	-0.029	15.065	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.004	0.011	16.957	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.008	-0.027	14.650	0.012	0.012	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.909	-0.939	17.468	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.001	0.015	18.378	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.013	-0.008	18.947	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.875	-0.963	20.634	-0.114	-0.114	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.002	0.002	22.751	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.059	-0.019	16.182	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.890	0.939	18.720	0.166	0.166	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.015	0.003	15.412	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	48	CYS	0	-0.097	-0.041	16.171	0.083	0.083	0.000	0.000	0.000	0.000
46	A	49	THR	0	0.019	-0.010	17.131	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.037	-0.022	18.931	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.012	-0.003	15.253	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.793	-0.881	15.693	-0.332	-0.332	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.021	-0.011	19.210	0.035	0.035	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.062	-0.026	21.744	0.024	0.024	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.801	-0.897	20.192	-0.239	-0.239	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.018	-0.003	20.981	0.024	0.024	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.051	0.027	20.865	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.034	0.007	16.083	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.867	0.946	19.549	0.126	0.126	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.925	-0.972	22.251	-0.144	-0.144	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.084	-0.039	19.462	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.026	-0.019	15.727	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.899	0.961	19.924	0.189	0.189	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.038	-0.009	20.632	0.023	0.023	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.068	0.035	15.794	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.047	-0.030	15.437	0.041	0.041	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.042	0.028	10.462	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.041	0.004	12.182	0.035	0.035	0.000	0.000	0.000	0.000
66	A	70	GLN	0	0.066	0.017	11.485	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	71	ALA	0	-0.049	-0.024	11.663	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.908	-0.933	11.715	0.359	0.359	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.004	0.005	9.461	0.122	0.122	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.107	-0.066	9.634	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.020	0.030	6.446	0.041	0.041	0.000	0.000	0.000	0.000
72	A	76	PRO	0	-0.028	-0.036	3.386	-0.895	-0.416	0.034	-0.096	-0.418	0.000
73	A	77	SER	0	0.024	0.013	4.353	0.004	-0.003	-0.001	-0.024	0.032	0.000
74	A	78	GLY	0	-0.014	-0.009	7.645	-0.207	-0.207	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.028	0.011	8.677	0.118	0.118	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.041	-0.008	9.807	0.033	0.033	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.800	-0.896	6.365	1.887	1.887	0.000	0.000	0.000	0.000
78	A	82	PHE	0	0.025	-0.005	7.011	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	83	THR	0	-0.051	-0.038	6.701	0.097	0.097	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.014	0.020	8.552	0.039	0.039	0.000	0.000	0.000	0.000
81	A	85	THR	0	0.001	-0.007	10.337	-0.079	-0.079	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.020	0.012	13.021	0.010	0.010	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.883	-0.937	15.360	-0.143	-0.143	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.024	-0.024	18.539	0.017	0.017	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.072	-0.013	16.798	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.013	0.016	18.987	0.030	0.030	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.870	-0.940	21.985	-0.178	-0.178	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.031	-0.013	24.002	0.005	0.005	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.920	-0.962	18.581	-0.420	-0.420	0.000	0.000	0.000	0.000
90	A	94	THR	0	-0.022	-0.015	18.554	0.015	0.015	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.011	-0.007	15.511	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.056	-0.016	12.942	0.069	0.069	0.000	0.000	0.000	0.000
93	A	97	PHE	0	-0.003	-0.016	12.661	-0.134	-0.134	0.000	0.000	0.000	0.000
94	A	98	PHE	0	0.014	0.009	10.687	0.106	0.106	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.008	-0.010	12.058	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	101	GLN	0	-0.009	-0.030	12.213	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.827	0.882	15.615	0.120	0.120	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.005	-0.036	17.876	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.029	-0.021	19.513	0.004	0.004	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.130	-0.042	19.931	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	115	ALA	0	-0.045	-0.041	17.755	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	116	VAL	0	0.029	0.026	12.707	0.012	0.012	0.000	0.000	0.000	0.000
103	A	117	PRO	0	0.003	0.001	16.072	0.036	0.036	0.000	0.000	0.000	0.000
104	A	118	SER	0	0.009	-0.009	16.395	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.932	-0.962	17.285	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	120	LYS	1	0.890	0.946	14.508	0.231	0.231	0.000	0.000	0.000	0.000
107	A	122	GLY	0	0.026	0.018	10.625	0.035	0.035	0.000	0.000	0.000	0.000
108	A	123	VAL	0	0.017	0.007	6.629	-0.322	-0.322	0.000	0.000	0.000	0.000
109	A	124	HIS	0	0.013	0.025	8.741	0.333	0.333	0.000	0.000	0.000	0.000
110	A	125	ILE	0	-0.008	-0.014	8.241	-0.247	-0.247	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.005	0.010	10.826	0.153	0.153	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.022	-0.017	13.404	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	128	LYS	1	0.898	0.936	15.517	0.533	0.533	0.000	0.000	0.000	0.000
114	A	129	ALA	0	0.012	0.002	18.182	0.011	0.011	0.000	0.000	0.000	0.000
115	A	130	ALA	0	-0.001	-0.008	21.559	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	131	PRO	0	-0.002	-0.001	21.791	0.011	0.011	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.054	-0.032	24.955	0.021	0.021	0.000	0.000	0.000	0.000
118	A	133	ALA	0	-0.035	-0.019	27.893	0.009	0.009	0.000	0.000	0.000	0.000
119	A	134	PRO	0	-0.003	0.018	28.267	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	135	VAL	0	0.050	0.013	24.567	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	136	CYS	0	-0.110	-0.014	27.148	0.014	0.014	0.000	0.000	0.000	0.000
122	A	137	SER	0	0.006	-0.009	24.626	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	138	ALA	0	-0.002	0.003	26.266	0.006	0.006	0.000	0.000	0.000	0.000
124	A	139	GLN	0	0.008	-0.032	28.995	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.920	-0.951	30.445	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	141	HIS	0	0.017	0.028	32.006	0.004	0.004	0.000	0.000	0.000	0.000
127	A	142	THR	0	-0.032	-0.031	33.821	0.000	0.000	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.018	0.002	31.170	0.000	0.000	0.000	0.000	0.000	0.000
129	A	144	GLU	-1	-0.936	-0.975	34.784	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.023	-0.003	33.193	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	146	GLN	0	0.003	-0.018	37.854	0.005	0.005	0.000	0.000	0.000	0.000
132	A	147	ILE	0	0.000	0.020	38.003	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	148	THR	0	-0.017	-0.030	41.652	0.003	0.003	0.000	0.000	0.000	0.000
134	A	149	ALA	0	0.010	0.011	43.879	0.003	0.003	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.039	0.025	43.864	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	ASN	0	-0.082	-0.057	42.331	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	152	SER	0	-0.028	-0.012	40.032	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	153	ASP	-1	-0.824	-0.913	34.310	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	154	THR	0	0.037	0.025	35.172	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	SER	0	0.005	-0.006	29.716	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	156	PHE	0	-0.008	-0.009	28.319	0.006	0.006	0.000	0.000	0.000	0.000
142	A	157	VAL	0	0.048	0.020	23.022	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	158	CYS	0	-0.047	0.021	23.751	0.009	0.009	0.000	0.000	0.000	0.000
144	A	159	GLY	0	0.081	0.023	21.833	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	160	GLY	0	0.032	0.011	20.398	0.019	0.019	0.000	0.000	0.000	0.000
146	A	161	THR	0	-0.003	-0.015	19.466	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	162	PHE	0	-0.091	-0.037	20.792	0.016	0.016	0.000	0.000	0.000	0.000
148	A	163	ASN	0	-0.029	-0.028	18.654	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.042	0.036	21.131	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	165	ILE	0	0.020	0.022	23.164	0.005	0.005	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.781	0.922	26.273	0.016	0.016	0.000	0.000	0.000	0.000
152	A	167	PRO	0	0.092	0.025	29.379	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	168	ALA	0	0.017	0.012	26.144	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.025	-0.018	27.457	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	170	ALA	0	0.048	0.017	29.051	0.003	0.003	0.000	0.000	0.000	0.000
156	A	171	ALA	0	0.015	0.015	30.815	0.000	0.000	0.000	0.000	0.000	0.000
157	A	172	LYS	1	0.788	0.900	33.298	0.034	0.034	0.000	0.000	0.000	0.000
158	A	173	VAL	0	-0.007	0.001	33.822	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	174	LEU	0	0.004	0.005	33.463	0.005	0.005	0.000	0.000	0.000	0.000
160	A	175	GLN	0	0.009	-0.002	37.345	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	176	GLY	0	-0.016	0.017	40.379	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	ASP	-1	-0.771	-0.900	41.509	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.060	-0.071	40.346	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	179	CYS	0	-0.076	-0.027	36.191	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.828	-0.895	36.506	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.039	-0.020	38.324	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	GLU	-1	-0.900	-0.954	33.874	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	183	VAL	0	-0.003	-0.004	38.027	0.003	0.003	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.817	-0.902	38.006	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	185	LEU	0	0.032	0.026	35.364	0.001	0.001	0.000	0.000	0.000	0.000
171	A	186	VAL	0	-0.006	-0.006	38.611	0.001	0.001	0.000	0.000	0.000	0.000
172	A	187	SER	0	-0.098	-0.062	41.304	0.003	0.003	0.000	0.000	0.000	0.000
173	A	188	LEU	0	0.007	0.013	41.015	0.002	0.002	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.027	-0.031	41.492	0.000	0.000	0.000	0.000	0.000	0.000
175	A	190	PRO	0	0.019	0.011	41.994	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	191	HIS	0	-0.023	-0.011	41.664	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	192	ALA	0	-0.026	0.008	38.814	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	193	SER	0	-0.037	-0.029	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.892	0.973	26.946	0.087	0.087	0.000	0.000	0.000	0.000
180	A	195	SER	0	0.023	0.022	27.282	0.003	0.003	0.000	0.000	0.000	0.000
181	A	196	ALA	0	-0.008	-0.023	24.491	0.007	0.007	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.028	-0.024	21.484	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	198	GLU	-1	-0.845	-0.882	21.102	-0.251	-0.251	0.000	0.000	0.000	0.000
184	A	199	GLN	0	-0.019	-0.022	15.422	0.062	0.062	0.000	0.000	0.000	0.000
185	A	200	SER	0	0.029	-0.017	17.421	0.006	0.006	0.000	0.000	0.000	0.000
186	A	201	GLY	0	-0.048	-0.045	19.353	0.020	0.020	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.034	-0.003	21.694	0.027	0.027	0.000	0.000	0.000	0.000
188	A	203	ILE	0	-0.037	-0.012	24.630	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	204	LYS	1	0.874	0.920	27.727	0.126	0.126	0.000	0.000	0.000	0.000
190	A	205	LEU	0	-0.019	-0.008	30.896	0.003	0.003	0.000	0.000	0.000	0.000
191	A	206	SER	0	0.014	-0.008	34.195	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	207	VAL	0	-0.017	-0.013	36.796	0.004	0.004	0.000	0.000	0.000	0.000
193	A	208	THR	0	0.041	0.018	40.448	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	209	ASP	-1	-0.876	-0.921	43.103	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	210	LEU	0	-0.037	-0.015	44.926	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	PRO	0	0.004	0.016	45.332	0.002	0.002	0.000	0.000	0.000	0.000
197	A	212	GLN	0	0.020	-0.004	48.008	0.002	0.002	0.000	0.000	0.000	0.000
198	A	213	GLN	0	-0.015	0.003	50.372	0.001	0.001	0.000	0.000	0.000	0.000
199	A	214	GLN	0	0.005	-0.005	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	GLN	0	-0.021	-0.002	44.042	0.003	0.003	0.000	0.000	0.000	0.000
201	A	216	LYS	1	0.868	0.924	41.918	0.029	0.029	0.000	0.000	0.000	0.000
202	A	217	LEU	0	-0.024	-0.002	37.473	0.001	0.001	0.000	0.000	0.000	0.000
203	A	219	TYR	0	0.026	0.002	31.018	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.858	0.909	30.701	0.020	0.020	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.735	-0.886	25.742	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.765	-0.867	22.859	0.010	0.010	0.000	0.000	0.000	0.000
207	A	224	SER	0	-0.012	-0.013	21.047	0.001	0.001	0.000	0.000	0.000	0.000
208	A	225	SER	0	-0.097	-0.068	23.174	0.015	0.015	0.000	0.000	0.000	0.000
209	A	226	GLN	0	-0.058	-0.013	25.657	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	227	LYS	1	0.915	0.978	26.835	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	228	ALA	0	0.019	-0.012	27.947	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	230	LYS	1	0.877	0.946	30.392	0.018	0.018	0.000	0.000	0.000	0.000
213	A	231	VAL	0	0.034	0.013	30.644	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.009	-0.006	33.762	0.002	0.002	0.000	0.000	0.000	0.000
215	A	233	VAL	0	0.019	0.005	35.968	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	234	THR	0	0.015	0.009	38.702	0.004	0.004	0.000	0.000	0.000	0.000
217	A	235	VAL	0	-0.024	-0.011	41.165	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	236	SER	0	0.008	-0.009	43.707	0.004	0.004	0.000	0.000	0.000	0.000
219	A	237	ALA	0	-0.006	-0.005	47.126	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	238	SER	0	-0.026	-0.014	50.073	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)