FMO DATABASE

FMODB ID: ZNNYN

Calculation Name: 3IWZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IWZ

Chain ID: A

ChEMBL ID:

UniProt ID: P22260

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2314637.672497
FMO2-HF: Nuclear repulsion	2233343.385321
FMO2-HF: Total energy	-81294.287175
FMO2-MP2: Total energy	-81533.501599

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:22:LEU)

Summations of interaction energy for fragment #1(A:22:LEU)

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.
-11.216	-5.421	12.846	-4.992	-13.649	-0.024

Interaction energy analysis for fragmet #1(A:22:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.021

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	24	ALA	0	0.085	0.012	3.262	-2.834	-0.600	0.043	-1.147	-1.130	-0.001
4	A	25	GLY	0	0.016	0.014	5.872	0.143	0.143	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.047	-0.037	2.170	0.785	-0.702	4.674	-0.696	-2.491	-0.001
6	A	27	ILE	0	-0.006	-0.002	1.950	-0.611	-1.228	5.280	-1.145	-3.518	-0.011
7	A	28	GLU	-1	-0.903	-0.960	4.066	-0.950	-0.705	0.004	-0.073	-0.175	0.000
8	A	29	ARG	1	0.770	0.850	6.655	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	30	PHE	0	-0.004	-0.009	4.938	0.084	0.084	0.000	0.000	0.000	0.000
10	A	31	LEU	0	-0.015	-0.011	6.502	0.104	0.104	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.013	0.027	8.701	0.076	0.076	0.000	0.000	0.000	0.000
12	A	33	HIS	0	-0.041	-0.025	10.880	0.064	0.064	0.000	0.000	0.000	0.000
13	A	34	SER	0	-0.093	-0.041	9.865	0.003	0.003	0.000	0.000	0.000	0.000
14	A	35	HIS	0	-0.003	-0.004	12.006	0.009	0.009	0.000	0.000	0.000	0.000
15	A	36	ARG	1	0.935	0.979	10.612	0.610	0.610	0.000	0.000	0.000	0.000
16	A	37	ARG	1	0.936	0.985	15.036	0.317	0.317	0.000	0.000	0.000	0.000
17	A	38	ARG	1	0.955	0.970	16.945	0.274	0.274	0.000	0.000	0.000	0.000
18	A	39	TYR	0	0.003	-0.003	16.742	0.025	0.025	0.000	0.000	0.000	0.000
19	A	40	PRO	0	0.019	0.018	20.618	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	41	THR	0	0.029	0.017	22.361	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.880	0.927	23.520	0.198	0.198	0.000	0.000	0.000	0.000
22	A	43	THR	0	0.015	0.004	22.381	0.019	0.019	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.759	-0.847	21.904	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	45	VAL	0	-0.068	-0.042	17.351	0.006	0.006	0.000	0.000	0.000	0.000
25	A	46	PHE	0	-0.008	-0.008	16.388	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	47	ARG	1	0.785	0.870	21.947	0.130	0.130	0.000	0.000	0.000	0.000
27	A	48	PRO	0	0.038	0.015	24.270	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.036	0.021	25.292	0.005	0.005	0.000	0.000	0.000	0.000
29	A	50	ASP	-1	-0.867	-0.914	23.401	-0.147	-0.147	0.000	0.000	0.000	0.000
30	A	51	PRO	0	0.032	0.000	23.311	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	52	ALA	0	-0.049	-0.008	19.454	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	53	GLY	0	0.062	0.025	18.842	0.013	0.013	0.000	0.000	0.000	0.000
33	A	54	THR	0	-0.080	-0.046	15.238	0.004	0.004	0.000	0.000	0.000	0.000
34	A	55	LEU	0	0.002	0.029	8.005	0.002	0.002	0.000	0.000	0.000	0.000
35	A	56	TYR	0	0.004	-0.012	11.388	0.001	0.001	0.000	0.000	0.000	0.000
36	A	57	TYR	0	0.013	0.016	3.396	-0.691	-0.319	0.013	-0.076	-0.309	0.000
37	A	58	VAL	0	0.010	-0.003	8.535	0.095	0.095	0.000	0.000	0.000	0.000
38	A	59	ILE	0	0.005	0.018	8.627	-0.201	-0.201	0.000	0.000	0.000	0.000
39	A	60	SER	0	-0.027	-0.019	10.202	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	61	GLY	0	0.016	0.002	13.205	0.042	0.042	0.000	0.000	0.000	0.000
41	A	62	SER	0	0.011	-0.004	14.063	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.037	0.005	14.202	0.052	0.052	0.000	0.000	0.000	0.000
43	A	64	SER	0	-0.012	-0.007	16.659	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	65	ILE	0	0.024	0.027	15.538	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	66	ILE	0	-0.070	-0.052	19.003	0.010	0.010	0.000	0.000	0.000	0.000
46	A	67	ALA	0	0.047	0.037	22.678	0.000	0.000	0.000	0.000	0.000	0.000
47	A	68	GLU	-1	-0.827	-0.927	24.804	-0.121	-0.121	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.874	-0.935	27.979	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	70	ASP	-1	-0.889	-0.941	31.420	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	71	ASP	-1	-0.980	-0.992	34.509	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	72	ASP	-1	-0.897	-0.954	32.560	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	73	ARG	1	0.970	1.095	32.593	0.070	0.070	0.000	0.000	0.000	0.000
53	A	74	GLU	-1	-0.827	-0.921	27.360	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.040	-0.014	25.525	0.004	0.004	0.000	0.000	0.000	0.000
55	A	76	VAL	0	-0.059	-0.044	22.187	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.011	-0.016	19.795	0.010	0.010	0.000	0.000	0.000	0.000
57	A	78	GLY	0	-0.017	-0.005	18.090	0.003	0.003	0.000	0.000	0.000	0.000
58	A	79	TYR	0	-0.078	-0.088	17.144	0.019	0.019	0.000	0.000	0.000	0.000
59	A	80	PHE	0	0.058	0.016	11.868	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.056	0.028	11.904	0.055	0.055	0.000	0.000	0.000	0.000
61	A	82	SER	0	-0.012	-0.036	9.182	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	83	GLY	0	-0.007	0.003	4.980	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.959	-0.972	4.888	-1.274	-1.172	-0.001	-0.001	-0.100	0.000
64	A	85	PHE	0	-0.016	-0.006	2.590	-0.671	-0.007	0.360	-0.148	-0.876	0.000
65	A	86	VAL	0	0.001	0.000	7.956	0.089	0.089	0.000	0.000	0.000	0.000
66	A	87	GLY	0	0.050	0.019	11.699	0.003	0.003	0.000	0.000	0.000	0.000
67	A	88	GLU	-1	-0.834	-0.952	10.401	-0.322	-0.322	0.000	0.000	0.000	0.000
68	A	89	MET	0	0.032	0.035	12.335	0.037	0.037	0.000	0.000	0.000	0.000
69	A	90	GLY	0	0.073	0.038	15.394	0.029	0.029	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.100	-0.039	10.414	0.009	0.009	0.000	0.000	0.000	0.000
71	A	92	PHE	0	-0.099	-0.073	10.143	0.035	0.035	0.000	0.000	0.000	0.000
72	A	93	ILE	0	-0.037	-0.020	15.961	0.024	0.024	0.000	0.000	0.000	0.000
73	A	94	GLU	-1	-0.957	-0.974	19.390	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	95	SER	0	0.017	-0.002	21.471	0.003	0.003	0.000	0.000	0.000	0.000
75	A	96	ASP	-1	-0.859	-0.916	22.160	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	97	THR	0	-0.045	-0.024	23.993	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	98	ARG	1	0.767	0.908	16.137	0.220	0.220	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.839	-0.932	20.991	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	100	VAL	0	-0.068	-0.032	18.734	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	101	ILE	0	0.009	0.010	21.707	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.029	0.007	15.477	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	103	ARG	1	0.731	0.834	19.367	0.191	0.191	0.000	0.000	0.000	0.000
83	A	104	THR	0	0.003	0.006	18.202	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	105	ARG	1	0.781	0.874	19.360	0.275	0.275	0.000	0.000	0.000	0.000
85	A	106	THR	0	-0.016	-0.012	18.511	0.013	0.013	0.000	0.000	0.000	0.000
86	A	107	GLN	0	-0.042	-0.015	20.396	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	108	CYS	0	-0.033	-0.017	15.905	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	109	GLU	-1	-0.856	-0.933	14.069	-0.472	-0.472	0.000	0.000	0.000	0.000
89	A	110	LEU	0	-0.026	-0.005	12.369	-0.077	-0.077	0.000	0.000	0.000	0.000
90	A	111	ALA	0	0.047	0.030	9.648	0.057	0.057	0.000	0.000	0.000	0.000
91	A	112	GLU	-1	-0.892	-0.951	11.120	-0.328	-0.328	0.000	0.000	0.000	0.000
92	A	113	ILE	0	0.016	-0.003	9.822	0.022	0.022	0.000	0.000	0.000	0.000
93	A	114	SER	0	0.041	0.022	12.993	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	115	TYR	0	0.051	0.013	13.614	0.000	0.000	0.000	0.000	0.000	0.000
95	A	116	GLU	-1	-0.904	-0.944	14.976	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.944	0.982	14.440	0.159	0.159	0.000	0.000	0.000	0.000
97	A	118	LEU	0	0.018	0.009	8.440	0.009	0.009	0.000	0.000	0.000	0.000
98	A	119	GLN	0	0.059	0.014	11.919	0.069	0.069	0.000	0.000	0.000	0.000
99	A	120	GLN	0	0.008	0.016	13.876	0.031	0.031	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.054	-0.042	11.439	0.029	0.029	0.000	0.000	0.000	0.000
101	A	122	PHE	0	-0.004	-0.008	7.422	0.062	0.062	0.000	0.000	0.000	0.000
102	A	123	GLN	0	-0.016	-0.001	11.766	0.045	0.045	0.000	0.000	0.000	0.000
103	A	124	THR	0	-0.044	-0.010	14.214	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	125	SER	0	-0.013	-0.019	13.042	0.028	0.028	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.026	-0.012	7.555	0.017	0.017	0.000	0.000	0.000	0.000
106	A	127	SER	0	0.012	0.030	8.977	0.115	0.115	0.000	0.000	0.000	0.000
107	A	128	PRO	0	-0.017	-0.031	9.573	0.086	0.086	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.768	-0.856	4.634	0.786	0.826	-0.001	-0.004	-0.035	0.000
109	A	130	ALA	0	0.032	0.040	5.224	0.234	0.234	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.009	-0.003	6.972	0.009	0.009	0.000	0.000	0.000	0.000
111	A	132	ARG	1	0.874	0.923	2.527	-3.290	-2.372	0.831	-0.369	-1.381	0.001
112	A	133	ILE	0	0.031	0.013	2.711	-2.807	-0.669	0.824	-0.968	-1.994	-0.010
113	A	134	LEU	0	0.011	0.006	3.702	-0.458	-0.437	0.012	0.103	-0.135	0.000
114	A	135	TYR	0	-0.003	0.006	4.601	-0.340	-0.241	-0.001	-0.004	-0.094	0.000
115	A	136	ALA	0	-0.011	-0.012	2.593	-1.366	-0.430	0.809	-0.444	-1.302	-0.002
116	A	137	ILE	0	0.037	0.020	4.595	-0.221	-0.091	-0.001	-0.020	-0.109	0.000
117	A	138	GLY	0	0.048	0.027	6.687	0.021	0.021	0.000	0.000	0.000	0.000
118	A	139	VAL	0	-0.047	-0.016	5.548	0.021	0.021	0.000	0.000	0.000	0.000
119	A	140	GLN	0	0.026	0.004	5.813	0.188	0.188	0.000	0.000	0.000	0.000
120	A	141	LEU	0	0.024	0.028	9.506	0.055	0.055	0.000	0.000	0.000	0.000
121	A	142	SER	0	-0.003	-0.002	11.866	0.051	0.051	0.000	0.000	0.000	0.000
122	A	143	LYS	1	0.912	0.956	9.406	0.382	0.382	0.000	0.000	0.000	0.000
123	A	144	ARG	1	0.899	0.958	9.777	0.541	0.541	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.036	0.043	15.392	0.020	0.020	0.000	0.000	0.000	0.000
125	A	146	LEU	0	-0.031	-0.003	16.805	0.020	0.020	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.881	-0.951	17.405	-0.193	-0.193	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.030	-0.036	18.792	0.007	0.007	0.000	0.000	0.000	0.000
128	A	149	THR	0	-0.010	0.006	21.162	0.017	0.017	0.000	0.000	0.000	0.000
129	A	150	ARG	1	0.926	0.944	19.783	0.070	0.070	0.000	0.000	0.000	0.000
130	A	151	LYS	1	0.839	0.927	22.974	0.154	0.154	0.000	0.000	0.000	0.000
131	A	152	ALA	0	0.059	0.025	25.280	0.005	0.005	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.017	-0.013	27.080	0.009	0.009	0.000	0.000	0.000	0.000
133	A	154	ARG	1	0.812	0.897	23.883	0.105	0.105	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.023	-0.013	28.006	0.001	0.001	0.000	0.000	0.000	0.000
135	A	156	ALA	0	-0.002	0.020	31.335	0.002	0.002	0.000	0.000	0.000	0.000
136	A	157	PHE	0	-0.032	-0.018	32.429	0.004	0.004	0.000	0.000	0.000	0.000
137	A	158	LEU	0	-0.035	-0.008	31.101	0.001	0.001	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.775	-0.855	34.929	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	160	VAL	0	0.028	-0.022	34.712	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	161	THR	0	-0.015	-0.016	34.720	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	162	ASP	-1	-0.846	-0.943	33.949	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.771	0.879	30.668	0.068	0.068	0.000	0.000	0.000	0.000
143	A	164	ILE	0	0.003	0.003	30.106	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	165	VAL	0	0.010	0.019	30.852	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	166	ARG	1	0.952	0.970	27.832	0.048	0.048	0.000	0.000	0.000	0.000
146	A	167	THR	0	0.012	0.018	25.752	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	168	LEU	0	-0.059	-0.040	26.101	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	169	HIS	0	0.013	-0.007	26.713	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	170	ASP	-1	-0.864	-0.913	22.090	-0.134	-0.134	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.002	-0.011	21.894	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	172	SER	0	-0.079	-0.040	22.702	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.929	0.962	18.302	0.159	0.159	0.000	0.000	0.000	0.000
153	A	174	GLU	-1	-0.902	-0.945	16.669	-0.411	-0.411	0.000	0.000	0.000	0.000
154	A	175	PRO	0	0.002	-0.006	14.859	0.025	0.025	0.000	0.000	0.000	0.000
155	A	176	GLU	-1	-0.979	-0.983	18.147	-0.283	-0.283	0.000	0.000	0.000	0.000
156	A	177	ALA	0	-0.073	-0.034	20.273	0.026	0.026	0.000	0.000	0.000	0.000
157	A	178	MET	0	-0.010	0.008	23.268	0.011	0.011	0.000	0.000	0.000	0.000
158	A	179	SER	0	0.064	0.019	25.558	0.016	0.016	0.000	0.000	0.000	0.000
159	A	180	HIS	0	0.007	0.009	27.718	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	181	PRO	0	0.020	-0.001	31.491	0.003	0.003	0.000	0.000	0.000	0.000
161	A	182	GLN	0	-0.038	-0.027	34.158	0.002	0.002	0.000	0.000	0.000	0.000
162	A	183	GLY	0	0.036	0.024	31.283	0.005	0.005	0.000	0.000	0.000	0.000
163	A	184	THR	0	-0.035	0.000	25.596	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	185	GLN	0	-0.050	-0.049	28.265	0.013	0.013	0.000	0.000	0.000	0.000
165	A	186	LEU	0	0.017	0.034	26.281	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.889	0.937	25.182	0.194	0.194	0.000	0.000	0.000	0.000
167	A	188	VAL	0	0.089	0.059	25.875	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	189	SER	0	-0.082	-0.046	28.155	0.011	0.011	0.000	0.000	0.000	0.000
169	A	190	ARG	1	1.006	0.980	30.808	0.111	0.111	0.000	0.000	0.000	0.000
170	A	191	GLN	0	-0.045	-0.030	31.104	0.000	0.000	0.000	0.000	0.000	0.000
171	A	192	GLU	-1	-0.702	-0.768	24.674	-0.190	-0.190	0.000	0.000	0.000	0.000
172	A	193	LEU	0	0.042	0.034	28.087	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	194	ALA	0	-0.023	-0.030	29.797	0.003	0.003	0.000	0.000	0.000	0.000
174	A	195	ARG	1	0.881	0.922	27.202	0.157	0.157	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.014	0.017	23.501	0.002	0.002	0.000	0.000	0.000	0.000
176	A	197	VAL	0	-0.020	-0.008	26.978	0.004	0.004	0.000	0.000	0.000	0.000
177	A	198	GLY	0	0.098	0.068	29.773	0.010	0.010	0.000	0.000	0.000	0.000
178	A	199	CYS	0	-0.050	-0.016	31.485	0.008	0.008	0.000	0.000	0.000	0.000
179	A	200	SER	0	0.081	0.045	34.268	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	201	ARG	1	0.874	0.824	35.294	0.088	0.088	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.966	-0.990	36.365	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	203	MET	0	0.078	0.059	37.983	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.059	0.022	34.211	0.001	0.001	0.000	0.000	0.000	0.000
184	A	205	GLY	0	-0.081	-0.045	36.178	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	206	ARG	1	0.909	0.943	38.451	0.058	0.058	0.000	0.000	0.000	0.000
186	A	207	VAL	0	0.050	0.021	36.293	0.003	0.003	0.000	0.000	0.000	0.000
187	A	208	LEU	0	0.000	0.004	33.668	0.001	0.001	0.000	0.000	0.000	0.000
188	A	209	LYS	1	0.903	0.956	37.678	0.069	0.069	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.852	0.951	40.962	0.051	0.051	0.000	0.000	0.000	0.000
190	A	211	LEU	0	0.077	0.025	35.278	0.002	0.002	0.000	0.000	0.000	0.000
191	A	212	GLN	0	0.016	0.019	39.327	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	213	ALA	0	-0.084	-0.030	40.479	0.002	0.002	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.828	-0.922	40.807	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	215	GLY	0	-0.038	-0.017	41.247	0.002	0.002	0.000	0.000	0.000	0.000
195	A	216	LEU	0	-0.011	-0.013	36.064	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.009	-0.003	33.890	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	218	HIS	0	0.038	0.080	36.229	0.008	0.008	0.000	0.000	0.000	0.000
198	A	219	ALA	0	-0.004	-0.004	35.613	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	220	ARG	1	0.989	0.982	35.395	0.102	0.102	0.000	0.000	0.000	0.000
200	A	221	GLY	0	-0.010	0.003	34.842	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	222	LYS	1	0.887	0.932	28.608	0.164	0.164	0.000	0.000	0.000	0.000
202	A	223	THR	0	0.010	0.002	30.215	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	224	VAL	0	0.021	0.026	30.731	0.010	0.010	0.000	0.000	0.000	0.000
204	A	225	VAL	0	-0.028	-0.016	31.004	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	226	LEU	0	0.017	0.010	28.540	0.007	0.007	0.000	0.000	0.000	0.000
206	A	227	TYR	0	-0.022	-0.060	31.561	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	228	GLY	0	0.005	0.013	31.045	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:22:LEU)