FMO DATABASE

FMODB ID: 8569Y

Calculation Name: 4NZS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NZS

Chain ID: A

ChEMBL ID:

UniProt ID: Q0KBP1

Base Structure: X-ray

Registration Date: 2023-06-26

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	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6121902.423194
FMO2-HF: Nuclear repulsion	5978064.133093
FMO2-HF: Total energy	-143838.290101
FMO2-MP2: Total energy	-144256.119717

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
3.384	5.278	0	-1.003	-0.893	0.002

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.040

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].	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	4	GLU	-1	-0.849	-0.925	3.920	-2.467	-0.716	-0.941	-0.811	0.002
4	A	5	VAL	0	-0.017	-0.002	7.084	0.218	0.218	0.000	0.000	0.000
5	A	6	VAL	0	-0.026	-0.029	10.615	-0.173	-0.173	0.000	0.000	0.000
6	A	7	VAL	0	-0.009	-0.010	14.057	0.069	0.069	0.000	0.000	0.000
7	A	8	VAL	0	-0.017	0.007	17.647	-0.044	-0.044	0.000	0.000	0.000
8	A	9	SER	0	0.020	-0.025	20.013	-0.024	-0.024	0.000	0.000	0.000
9	A	10	GLY	0	0.047	0.003	21.848	0.024	0.024	0.000	0.000	0.000
10	A	11	VAL	0	-0.011	-0.011	24.224	-0.018	-0.018	0.000	0.000	0.000
11	A	12	ARG	1	0.757	0.868	27.293	-0.060	-0.060	0.000	0.000	0.000
12	A	13	THR	0	0.052	0.050	30.037	-0.003	-0.003	0.000	0.000	0.000
13	A	14	ALA	0	0.008	0.015	33.129	0.000	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.039	-0.035	33.564	0.005	0.005	0.000	0.000	0.000
15	A	16	GLY	0	0.059	0.031	36.768	-0.005	-0.005	0.000	0.000	0.000
16	A	17	THR	0	-0.025	-0.013	39.434	0.000	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.012	0.001	41.550	0.002	0.002	0.000	0.000	0.000
18	A	19	GLY	0	-0.047	-0.030	42.929	-0.003	-0.003	0.000	0.000	0.000
19	A	20	GLY	0	-0.015	-0.005	43.810	-0.003	-0.003	0.000	0.000	0.000
20	A	21	SER	0	-0.041	-0.035	43.111	0.001	0.001	0.000	0.000	0.000
21	A	22	LEU	0	-0.005	-0.011	36.987	0.003	0.003	0.000	0.000	0.000
22	A	23	LYS	1	0.905	0.993	40.604	-0.046	-0.046	0.000	0.000	0.000
23	A	24	ASP	-1	-0.920	-0.975	42.609	0.062	0.062	0.000	0.000	0.000
24	A	25	VAL	0	-0.041	-0.020	37.520	0.002	0.002	0.000	0.000	0.000
25	A	26	ALA	0	-0.027	-0.009	37.380	0.000	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.030	0.014	32.635	0.003	0.003	0.000	0.000	0.000
27	A	28	ALA	0	0.019	0.008	31.989	0.006	0.006	0.000	0.000	0.000
28	A	29	GLU	-1	-0.801	-0.888	32.345	0.121	0.121	0.000	0.000	0.000
29	A	30	LEU	0	-0.024	0.003	32.972	0.002	0.002	0.000	0.000	0.000
30	A	31	GLY	0	0.037	-0.002	29.497	0.003	0.003	0.000	0.000	0.000
31	A	32	ALA	0	0.022	0.008	28.932	0.009	0.009	0.000	0.000	0.000
32	A	33	LEU	0	-0.053	-0.009	29.971	0.007	0.007	0.000	0.000	0.000
33	A	34	VAL	0	0.012	0.002	27.283	0.003	0.003	0.000	0.000	0.000
34	A	35	VAL	0	-0.019	0.006	24.877	0.011	0.011	0.000	0.000	0.000
35	A	36	ARG	1	0.978	0.986	26.635	-0.118	-0.118	0.000	0.000	0.000
36	A	37	GLU	-1	-0.941	-0.991	28.772	0.110	0.110	0.000	0.000	0.000
37	A	38	ALA	0	-0.029	-0.001	24.346	-0.005	-0.005	0.000	0.000	0.000
38	A	39	LEU	0	0.041	0.025	22.837	0.009	0.009	0.000	0.000	0.000
39	A	40	ALA	0	0.023	0.018	25.443	-0.002	-0.002	0.000	0.000	0.000
40	A	41	ARG	1	0.903	0.947	26.472	-0.099	-0.099	0.000	0.000	0.000
41	A	42	ALA	0	-0.024	0.001	22.105	-0.007	-0.007	0.000	0.000	0.000
42	A	43	GLN	0	-0.065	-0.026	23.428	0.005	0.005	0.000	0.000	0.000
43	A	44	VAL	0	-0.033	0.004	20.685	0.008	0.008	0.000	0.000	0.000
44	A	45	SER	0	0.005	0.007	23.716	-0.015	-0.015	0.000	0.000	0.000
45	A	46	GLY	0	0.028	0.004	23.070	0.021	0.021	0.000	0.000	0.000
46	A	47	ASP	-1	-0.928	-0.992	23.042	0.238	0.238	0.000	0.000	0.000
47	A	48	ASP	-1	-0.927	-0.955	19.794	0.297	0.297	0.000	0.000	0.000
48	A	49	VAL	0	-0.057	-0.030	18.488	0.045	0.045	0.000	0.000	0.000
49	A	50	GLY	0	0.020	0.004	16.622	-0.023	-0.023	0.000	0.000	0.000
50	A	51	HIS	0	-0.018	-0.025	14.235	-0.006	-0.006	0.000	0.000	0.000
51	A	52	VAL	0	-0.021	0.003	17.312	-0.023	-0.023	0.000	0.000	0.000
52	A	53	VAL	0	0.011	0.017	17.338	-0.011	-0.011	0.000	0.000	0.000
53	A	54	PHE	0	-0.015	0.011	20.207	-0.015	-0.015	0.000	0.000	0.000
54	A	55	GLY	0	0.004	0.007	23.502	0.005	0.005	0.000	0.000	0.000
55	A	56	ASN	0	-0.062	-0.057	24.992	-0.008	-0.008	0.000	0.000	0.000
56	A	57	VAL	0	-0.052	-0.023	28.377	0.004	0.004	0.000	0.000	0.000
57	A	58	ILE	0	-0.022	0.008	30.867	-0.003	-0.003	0.000	0.000	0.000
58	A	59	GLN	0	-0.020	-0.019	31.555	-0.003	-0.003	0.000	0.000	0.000
59	A	60	THR	0	0.005	0.003	35.093	-0.009	-0.009	0.000	0.000	0.000
60	A	61	GLU	-1	-0.909	-0.967	36.587	0.095	0.095	0.000	0.000	0.000
61	A	62	PRO	0	0.031	-0.002	36.038	0.005	0.005	0.000	0.000	0.000
62	A	63	ARG	1	0.809	0.888	33.766	-0.105	-0.105	0.000	0.000	0.000
63	A	64	ASP	-1	-0.755	-0.890	31.891	0.127	0.127	0.000	0.000	0.000
64	A	65	MET	0	-0.062	-0.028	30.548	0.007	0.007	0.000	0.000	0.000
65	A	66	TYR	0	-0.045	-0.021	29.056	0.012	0.012	0.000	0.000	0.000
66	A	67	LEU	0	0.019	0.022	27.369	0.013	0.013	0.000	0.000	0.000
67	A	68	GLY	0	0.026	0.010	24.823	-0.002	-0.002	0.000	0.000	0.000
68	A	69	ARG	1	0.897	0.956	24.634	-0.231	-0.231	0.000	0.000	0.000
69	A	70	VAL	0	-0.020	-0.011	26.499	-0.002	-0.002	0.000	0.000	0.000
70	A	71	ALA	0	0.005	0.008	26.930	-0.006	-0.006	0.000	0.000	0.000
71	A	72	ALA	0	0.035	0.010	24.236	-0.003	-0.003	0.000	0.000	0.000
72	A	73	VAL	0	-0.029	-0.022	26.044	-0.005	-0.005	0.000	0.000	0.000
73	A	74	ASN	0	-0.025	-0.012	28.482	-0.007	-0.007	0.000	0.000	0.000
74	A	75	GLY	0	-0.041	-0.013	29.071	-0.013	-0.013	0.000	0.000	0.000
75	A	76	GLY	0	-0.036	-0.025	28.363	0.003	0.003	0.000	0.000	0.000
76	A	77	VAL	0	0.010	0.018	22.570	0.005	0.005	0.000	0.000	0.000
77	A	78	THR	0	-0.008	0.030	22.856	-0.009	-0.009	0.000	0.000	0.000
78	A	79	ILE	0	0.050	0.010	24.266	0.016	0.016	0.000	0.000	0.000
79	A	80	ASN	0	-0.034	-0.031	22.805	-0.014	-0.014	0.000	0.000	0.000
80	A	81	ALA	0	0.025	0.022	20.390	0.031	0.031	0.000	0.000	0.000
81	A	82	PRO	0	-0.051	-0.026	17.882	-0.038	-0.038	0.000	0.000	0.000
82	A	83	ALA	0	0.021	0.027	19.754	0.016	0.016	0.000	0.000	0.000
83	A	84	LEU	0	-0.023	-0.004	18.643	-0.018	-0.018	0.000	0.000	0.000
84	A	85	THR	0	0.005	0.002	21.961	0.005	0.005	0.000	0.000	0.000
85	A	86	VAL	0	-0.004	-0.007	20.143	0.002	0.002	0.000	0.000	0.000
86	A	87	ASN	0	0.057	0.026	23.551	-0.014	-0.014	0.000	0.000	0.000
87	A	88	ARG	1	0.806	0.880	19.635	-0.160	-0.160	0.000	0.000	0.000
88	A	89	LEU	0	0.061	0.008	25.513	-0.010	-0.010	0.000	0.000	0.000
89	A	90	CYS	0	-0.011	0.007	28.199	0.006	0.006	0.000	0.000	0.000
90	A	91	GLY	0	0.047	-0.026	24.979	0.000	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.031	0.002	23.410	0.018	0.018	0.000	0.000	0.000
92	A	93	GLY	0	0.054	0.037	22.836	0.019	0.019	0.000	0.000	0.000
93	A	94	LEU	0	0.084	0.044	19.511	0.016	0.016	0.000	0.000	0.000
94	A	95	GLN	0	0.022	0.025	17.172	-0.004	-0.004	0.000	0.000	0.000
95	A	96	ALA	0	-0.003	0.015	18.172	0.041	0.041	0.000	0.000	0.000
96	A	97	ILE	0	0.052	0.025	16.820	0.043	0.043	0.000	0.000	0.000
97	A	98	VAL	0	-0.025	-0.016	13.924	0.056	0.056	0.000	0.000	0.000
98	A	99	SER	0	-0.017	-0.025	13.526	0.059	0.059	0.000	0.000	0.000
99	A	100	ALA	0	0.012	0.019	13.759	0.076	0.076	0.000	0.000	0.000
100	A	101	ALA	0	0.010	-0.010	11.675	0.105	0.105	0.000	0.000	0.000
101	A	102	GLN	0	-0.070	-0.049	9.488	0.224	0.224	0.000	0.000	0.000
102	A	103	THR	0	0.002	0.014	8.534	0.217	0.217	0.000	0.000	0.000
103	A	104	ILE	0	-0.026	0.004	8.437	0.252	0.252	0.000	0.000	0.000
104	A	105	LEU	0	-0.034	-0.020	5.603	0.606	0.606	0.000	0.000	0.000
105	A	106	LEU	0	-0.054	-0.034	3.897	1.634	1.777	-0.062	-0.082	0.000
106	A	107	GLY	0	-0.058	-0.043	5.523	0.122	0.122	0.000	0.000	0.000
107	A	108	ASP	-1	-0.899	-0.943	6.910	0.759	0.759	0.000	0.000	0.000
108	A	109	THR	0	-0.066	-0.044	9.947	-0.253	-0.253	0.000	0.000	0.000
109	A	110	ASP	-1	-0.816	-0.902	9.348	1.720	1.720	0.000	0.000	0.000
110	A	111	VAL	0	-0.001	0.003	11.556	-0.120	-0.120	0.000	0.000	0.000
111	A	112	ALA	0	0.019	0.011	13.816	0.002	0.002	0.000	0.000	0.000
112	A	113	ILE	0	0.002	0.007	15.768	-0.042	-0.042	0.000	0.000	0.000
113	A	114	GLY	0	0.031	0.013	18.772	0.023	0.023	0.000	0.000	0.000
114	A	115	GLY	0	0.009	-0.011	19.655	-0.024	-0.024	0.000	0.000	0.000
115	A	116	GLY	0	0.002	-0.023	23.315	0.007	0.007	0.000	0.000	0.000
116	A	117	ALA	0	-0.013	-0.012	26.205	-0.008	-0.008	0.000	0.000	0.000
117	A	118	GLU	-1	-0.785	-0.878	29.905	0.110	0.110	0.000	0.000	0.000
118	A	119	SER	0	-0.003	0.011	32.770	-0.005	-0.005	0.000	0.000	0.000
119	A	120	MET	0	0.035	0.026	36.359	-0.002	-0.002	0.000	0.000	0.000
120	A	121	SER	0	-0.018	-0.060	38.439	-0.005	-0.005	0.000	0.000	0.000
121	A	122	ARG	1	0.849	0.944	39.117	-0.080	-0.080	0.000	0.000	0.000
122	A	123	ALA	0	-0.007	0.016	38.949	0.003	0.003	0.000	0.000	0.000
123	A	124	PRO	0	0.014	0.011	39.301	-0.004	-0.004	0.000	0.000	0.000
124	A	125	TYR	0	0.020	-0.012	42.354	-0.001	-0.001	0.000	0.000	0.000
125	A	126	LEU	0	-0.025	-0.014	40.142	0.002	0.002	0.000	0.000	0.000
126	A	127	ALA	0	0.040	0.010	44.285	-0.003	-0.003	0.000	0.000	0.000
127	A	128	PRO	0	-0.046	-0.011	45.386	0.001	0.001	0.000	0.000	0.000
128	A	129	ALA	0	0.026	0.005	46.539	0.001	0.001	0.000	0.000	0.000
129	A	130	ALA	0	-0.012	-0.007	48.208	-0.001	-0.001	0.000	0.000	0.000
130	A	131	ARG	1	0.897	0.959	42.991	-0.072	-0.072	0.000	0.000	0.000
131	A	132	TRP	0	0.025	-0.010	45.894	0.000	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.021	0.033	50.921	-0.002	-0.002	0.000	0.000	0.000
133	A	134	ALA	0	0.050	0.037	53.197	0.000	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.897	0.936	55.346	-0.034	-0.034	0.000	0.000	0.000
135	A	136	MET	0	-0.008	-0.028	58.448	-0.001	-0.001	0.000	0.000	0.000
136	A	137	GLY	0	0.010	0.031	58.973	0.000	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.914	-0.950	57.653	0.033	0.033	0.000	0.000	0.000
138	A	139	ALA	0	-0.012	-0.021	52.960	0.001	0.001	0.000	0.000	0.000
139	A	140	GLY	0	-0.017	-0.003	50.657	-0.001	-0.001	0.000	0.000	0.000
140	A	141	LEU	0	0.003	-0.010	48.513	0.002	0.002	0.000	0.000	0.000
141	A	142	VAL	0	-0.032	-0.015	43.289	-0.002	-0.002	0.000	0.000	0.000
142	A	143	ASP	-1	-0.788	-0.905	43.349	0.057	0.057	0.000	0.000	0.000
143	A	144	MET	0	0.016	0.013	37.421	-0.002	-0.002	0.000	0.000	0.000
144	A	145	MET	0	0.030	0.027	38.747	0.004	0.004	0.000	0.000	0.000
145	A	146	LEU	0	-0.035	-0.022	39.106	0.000	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.011	0.002	39.616	-0.001	-0.001	0.000	0.000	0.000
147	A	148	ALA	0	-0.001	-0.005	35.011	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.065	-0.013	35.612	0.000	0.000	0.000	0.000	0.000
149	A	150	HIS	0	-0.073	-0.053	37.862	-0.009	-0.009	0.000	0.000	0.000
150	A	151	ASP	-1	-0.817	-0.908	36.083	0.048	0.048	0.000	0.000	0.000
151	A	152	PRO	0	-0.005	-0.005	34.098	-0.002	-0.002	0.000	0.000	0.000
152	A	153	PHE	0	-0.040	-0.015	32.909	0.000	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.072	-0.063	38.655	-0.003	-0.003	0.000	0.000	0.000
154	A	155	ARG	1	0.943	0.981	40.731	-0.033	-0.033	0.000	0.000	0.000
155	A	156	ILE	0	-0.014	0.004	39.997	-0.002	-0.002	0.000	0.000	0.000
156	A	157	HIS	0	0.109	0.059	40.328	0.002	0.002	0.000	0.000	0.000
157	A	158	MET	0	0.025	0.012	35.620	-0.002	-0.002	0.000	0.000	0.000
158	A	159	GLY	0	0.060	0.046	38.545	-0.003	-0.003	0.000	0.000	0.000
159	A	160	VAL	0	-0.032	-0.014	41.248	-0.003	-0.003	0.000	0.000	0.000
160	A	161	THR	0	-0.081	-0.058	37.311	-0.002	-0.002	0.000	0.000	0.000
161	A	162	ALA	0	-0.001	0.008	38.541	-0.002	-0.002	0.000	0.000	0.000
162	A	163	GLU	-1	-0.652	-0.822	39.557	0.012	0.012	0.000	0.000	0.000
163	A	164	ASN	0	-0.103	-0.059	39.674	-0.004	-0.004	0.000	0.000	0.000
164	A	165	VAL	0	0.016	0.019	35.304	-0.003	-0.003	0.000	0.000	0.000
165	A	166	ALA	0	0.015	0.005	38.360	-0.003	-0.003	0.000	0.000	0.000
166	A	167	LYS	1	0.976	0.992	40.874	-0.005	-0.005	0.000	0.000	0.000
167	A	168	GLU	-1	-1.016	-0.998	36.903	-0.003	-0.003	0.000	0.000	0.000
168	A	169	TYR	0	-0.086	-0.047	33.852	-0.005	-0.005	0.000	0.000	0.000
169	A	170	ASP	-1	-0.936	-0.970	39.387	-0.008	-0.008	0.000	0.000	0.000
170	A	171	ILE	0	-0.043	0.001	37.875	-0.001	-0.001	0.000	0.000	0.000
171	A	172	SER	0	0.047	0.010	41.916	0.003	0.003	0.000	0.000	0.000
172	A	173	ARG	1	0.914	0.943	44.594	-0.011	-0.011	0.000	0.000	0.000
173	A	174	ALA	0	0.006	0.002	45.689	0.001	0.001	0.000	0.000	0.000
174	A	175	GLN	0	0.076	0.045	39.450	0.001	0.001	0.000	0.000	0.000
175	A	176	GLN	0	-0.037	-0.034	41.191	0.003	0.003	0.000	0.000	0.000
176	A	177	ASP	-1	-0.811	-0.930	42.576	0.014	0.014	0.000	0.000	0.000
177	A	178	GLU	-1	-0.915	-0.954	44.521	0.002	0.002	0.000	0.000	0.000
178	A	179	ALA	0	0.013	0.003	38.854	0.001	0.001	0.000	0.000	0.000
179	A	180	ALA	0	-0.003	0.004	39.952	0.002	0.002	0.000	0.000	0.000
180	A	181	LEU	0	-0.020	-0.016	41.889	0.002	0.002	0.000	0.000	0.000
181	A	182	GLU	-1	-0.831	-0.918	38.995	0.005	0.005	0.000	0.000	0.000
182	A	183	SER	0	0.022	-0.020	36.881	0.002	0.002	0.000	0.000	0.000
183	A	184	HIS	0	0.004	-0.010	39.074	0.003	0.003	0.000	0.000	0.000
184	A	185	ARG	1	0.962	1.000	41.773	-0.006	-0.006	0.000	0.000	0.000
185	A	186	ARG	1	0.715	0.851	34.289	-0.004	-0.004	0.000	0.000	0.000
186	A	187	ALA	0	0.087	0.037	37.897	0.001	0.001	0.000	0.000	0.000
187	A	188	SER	0	-0.067	-0.039	38.798	0.001	0.001	0.000	0.000	0.000
188	A	189	ALA	0	-0.019	-0.017	40.546	0.000	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.030	0.017	36.304	0.000	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.022	-0.020	38.334	0.001	0.001	0.000	0.000	0.000
191	A	192	LYS	1	0.904	0.951	39.882	-0.022	-0.022	0.000	0.000	0.000
192	A	193	ALA	0	-0.065	-0.015	38.994	-0.001	-0.001	0.000	0.000	0.000
193	A	194	GLY	0	-0.042	-0.025	39.186	-0.001	-0.001	0.000	0.000	0.000
194	A	195	TYR	0	-0.016	-0.029	34.105	0.001	0.001	0.000	0.000	0.000
195	A	196	PHE	0	0.004	-0.006	32.257	0.003	0.003	0.000	0.000	0.000
196	A	197	LYS	1	0.967	0.971	34.040	-0.031	-0.031	0.000	0.000	0.000
197	A	198	ASP	-1	-0.895	-0.945	31.547	0.062	0.062	0.000	0.000	0.000
198	A	199	GLN	0	-0.015	0.006	29.439	0.011	0.011	0.000	0.000	0.000
199	A	200	ILE	0	-0.055	-0.029	30.881	0.010	0.010	0.000	0.000	0.000
200	A	201	VAL	0	-0.041	-0.003	31.912	-0.002	-0.002	0.000	0.000	0.000
201	A	202	PRO	0	0.022	0.001	34.209	0.000	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.025	-0.024	36.395	0.005	0.005	0.000	0.000	0.000
203	A	204	VAL	0	-0.013	0.000	38.876	-0.005	-0.005	0.000	0.000	0.000
204	A	205	SER	0	0.023	0.009	41.352	0.004	0.004	0.000	0.000	0.000
205	A	206	LYS	1	0.954	0.977	43.693	-0.071	-0.071	0.000	0.000	0.000
206	A	207	GLY	0	0.052	0.025	46.633	0.001	0.001	0.000	0.000	0.000
207	A	208	ARG	1	0.975	0.977	49.608	-0.040	-0.040	0.000	0.000	0.000
208	A	209	LYS	1	0.875	0.943	52.757	-0.038	-0.038	0.000	0.000	0.000
209	A	210	GLY	0	0.018	0.014	51.805	-0.001	-0.001	0.000	0.000	0.000
210	A	211	ASP	-1	-0.897	-0.959	46.284	0.058	0.058	0.000	0.000	0.000
211	A	212	VAL	0	-0.028	-0.012	46.011	-0.003	-0.003	0.000	0.000	0.000
212	A	213	THR	0	-0.045	-0.037	42.609	0.004	0.004	0.000	0.000	0.000
213	A	214	PHE	0	-0.013	0.007	38.458	-0.003	-0.003	0.000	0.000	0.000
214	A	215	ASP	-1	-0.859	-0.944	38.710	0.056	0.056	0.000	0.000	0.000
215	A	216	THR	0	0.009	0.018	38.760	0.000	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.741	-0.862	36.477	0.060	0.060	0.000	0.000	0.000
217	A	218	GLU	-1	-0.788	-0.906	39.427	0.048	0.048	0.000	0.000	0.000
218	A	219	HIS	0	-0.057	-0.005	40.226	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.003	0.025	40.530	-0.003	-0.003	0.000	0.000	0.000
220	A	221	ARG	1	0.920	0.955	42.347	-0.024	-0.024	0.000	0.000	0.000
221	A	222	HIS	0	0.034	0.000	43.758	-0.003	-0.003	0.000	0.000	0.000
222	A	223	ASP	-1	-0.959	-0.955	47.158	0.018	0.018	0.000	0.000	0.000
223	A	224	ALA	0	-0.057	-0.026	46.291	-0.001	-0.001	0.000	0.000	0.000
224	A	225	THR	0	0.017	0.015	48.283	-0.002	-0.002	0.000	0.000	0.000
225	A	226	ILE	0	0.036	0.000	48.905	0.001	0.001	0.000	0.000	0.000
226	A	227	ASP	-1	-0.875	-0.977	50.601	0.008	0.008	0.000	0.000	0.000
227	A	228	ASP	-1	-0.931	-0.962	50.709	0.018	0.018	0.000	0.000	0.000
228	A	229	MET	0	-0.119	-0.068	44.962	0.001	0.001	0.000	0.000	0.000
229	A	230	THR	0	0.043	0.047	49.192	0.000	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.891	0.977	51.628	-0.014	-0.014	0.000	0.000	0.000
231	A	232	LEU	0	-0.055	-0.010	48.584	0.001	0.001	0.000	0.000	0.000
232	A	233	ARG	1	0.967	0.969	51.910	-0.022	-0.022	0.000	0.000	0.000
233	A	234	PRO	0	0.000	0.012	48.846	0.002	0.002	0.000	0.000	0.000
234	A	235	VAL	0	-0.019	-0.008	46.274	0.000	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.031	-0.008	43.309	0.001	0.001	0.000	0.000	0.000
236	A	237	VAL	0	0.004	0.000	47.145	0.000	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.928	0.978	49.657	-0.015	-0.015	0.000	0.000	0.000
238	A	239	GLU	-1	-0.920	-0.967	52.821	0.008	0.008	0.000	0.000	0.000
239	A	240	ASN	0	-0.034	-0.034	49.299	-0.001	-0.001	0.000	0.000	0.000
240	A	241	GLY	0	-0.010	0.010	48.749	0.000	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.101	-0.076	45.084	-0.002	-0.002	0.000	0.000	0.000
242	A	243	VAL	0	0.033	0.014	42.125	0.000	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.048	-0.032	44.929	0.001	0.001	0.000	0.000	0.000
244	A	245	ALA	0	0.003	-0.016	44.543	0.001	0.001	0.000	0.000	0.000
245	A	246	GLY	0	0.009	-0.005	44.316	0.001	0.001	0.000	0.000	0.000
246	A	247	ASN	0	0.025	0.026	42.471	0.002	0.002	0.000	0.000	0.000
247	A	248	ALA	0	-0.038	-0.016	40.237	0.000	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.003	-0.006	36.074	0.003	0.003	0.000	0.000	0.000
249	A	250	GLY	0	-0.035	0.008	38.557	-0.001	-0.001	0.000	0.000	0.000
250	A	251	LEU	0	-0.014	-0.017	38.312	0.003	0.003	0.000	0.000	0.000
251	A	252	ASN	0	-0.001	-0.054	36.747	-0.003	-0.003	0.000	0.000	0.000
252	A	253	ASP	-1	-0.768	-0.812	36.308	0.075	0.075	0.000	0.000	0.000
253	A	254	ALA	0	-0.003	-0.034	32.780	-0.003	-0.003	0.000	0.000	0.000
254	A	255	ALA	0	0.044	0.018	29.553	0.007	0.007	0.000	0.000	0.000
255	A	256	ALA	0	-0.023	-0.020	26.523	-0.010	-0.010	0.000	0.000	0.000
256	A	257	ALA	0	-0.014	0.005	23.688	0.014	0.014	0.000	0.000	0.000
257	A	258	VAL	0	0.021	0.016	18.716	-0.023	-0.023	0.000	0.000	0.000
258	A	259	VAL	0	-0.017	-0.007	18.926	0.033	0.033	0.000	0.000	0.000
259	A	260	MET	0	-0.057	-0.039	14.450	-0.014	-0.014	0.000	0.000	0.000
260	A	261	MET	0	0.002	-0.003	13.866	-0.004	-0.004	0.000	0.000	0.000
261	A	262	GLU	-1	-0.762	-0.861	7.573	0.730	0.730	0.000	0.000	0.000
262	A	263	ARG	1	0.933	0.968	10.479	0.078	0.078	0.000	0.000	0.000
263	A	264	ALA	0	0.023	0.019	10.708	-0.073	-0.073	0.000	0.000	0.000
264	A	265	GLU	-1	-0.842	-0.937	12.476	0.353	0.353	0.000	0.000	0.000
265	A	266	ALA	0	0.019	0.017	14.378	-0.045	-0.045	0.000	0.000	0.000
266	A	267	GLU	-1	-0.986	-0.977	15.621	-0.025	-0.025	0.000	0.000	0.000
267	A	268	ARG	1	0.945	0.968	16.313	-0.314	-0.314	0.000	0.000	0.000
268	A	269	ARG	1	0.810	0.908	17.604	-0.316	-0.316	0.000	0.000	0.000
269	A	270	GLY	0	-0.003	0.008	19.477	-0.020	-0.020	0.000	0.000	0.000
270	A	271	LEU	0	-0.096	-0.050	19.819	-0.016	-0.016	0.000	0.000	0.000
271	A	272	LYS	1	0.930	0.948	20.038	-0.035	-0.035	0.000	0.000	0.000
272	A	273	PRO	0	-0.018	0.002	16.948	0.007	0.007	0.000	0.000	0.000
273	A	274	LEU	0	0.021	0.001	19.461	-0.026	-0.026	0.000	0.000	0.000
274	A	275	ALA	0	-0.062	-0.038	17.192	-0.023	-0.023	0.000	0.000	0.000
275	A	276	ARG	1	0.850	0.956	8.633	0.500	0.500	0.000	0.000	0.000
276	A	277	LEU	0	-0.006	-0.020	10.972	-0.017	-0.017	0.000	0.000	0.000
277	A	278	VAL	0	-0.037	0.010	10.843	-0.044	-0.044	0.000	0.000	0.000
278	A	279	SER	0	0.005	-0.002	10.360	-0.011	-0.011	0.000	0.000	0.000
279	A	280	TYR	0	0.074	0.015	10.655	-0.004	-0.004	0.000	0.000	0.000
280	A	281	GLY	0	-0.016	0.011	14.352	-0.005	-0.005	0.000	0.000	0.000
281	A	282	HIS	0	-0.003	-0.002	16.692	-0.022	-0.022	0.000	0.000	0.000
282	A	283	ALA	0	0.020	-0.003	20.040	-0.020	-0.020	0.000	0.000	0.000
283	A	284	GLY	0	0.028	0.022	23.269	0.011	0.011	0.000	0.000	0.000
284	A	285	VAL	0	-0.049	-0.011	26.601	-0.010	-0.010	0.000	0.000	0.000
285	A	286	ASP	-1	-0.807	-0.926	29.428	0.024	0.024	0.000	0.000	0.000
286	A	287	PRO	0	0.009	-0.006	33.126	0.001	0.001	0.000	0.000	0.000
287	A	288	LYS	1	0.925	0.966	34.574	-0.017	-0.017	0.000	0.000	0.000
288	A	289	ALA	0	0.083	0.045	35.226	-0.002	-0.002	0.000	0.000	0.000
289	A	290	MET	0	-0.032	0.022	31.752	0.001	0.001	0.000	0.000	0.000
290	A	291	GLY	0	0.021	0.006	31.053	0.002	0.002	0.000	0.000	0.000
291	A	292	ILE	0	0.109	0.019	30.940	0.000	0.000	0.000	0.000	0.000
292	A	293	GLY	0	-0.002	0.001	27.737	-0.006	-0.006	0.000	0.000	0.000
293	A	294	PRO	0	0.012	0.009	25.339	-0.001	-0.001	0.000	0.000	0.000
294	A	295	VAL	0	0.051	0.040	24.944	-0.006	-0.006	0.000	0.000	0.000
295	A	296	PRO	0	-0.084	-0.051	24.818	-0.010	-0.010	0.000	0.000	0.000
296	A	297	ALA	0	0.027	0.016	21.496	-0.010	-0.010	0.000	0.000	0.000
297	A	298	THR	0	0.015	-0.003	20.324	-0.002	-0.002	0.000	0.000	0.000
298	A	299	LYS	1	0.913	0.963	20.868	0.021	0.021	0.000	0.000	0.000
299	A	300	ILE	0	-0.026	-0.016	17.048	-0.017	-0.017	0.000	0.000	0.000
300	A	301	ALA	0	-0.022	-0.008	16.158	-0.017	-0.017	0.000	0.000	0.000
301	A	302	LEU	0	-0.012	0.001	15.811	-0.021	-0.021	0.000	0.000	0.000
302	A	303	GLU	-1	-0.840	-0.931	14.897	-0.241	-0.241	0.000	0.000	0.000
303	A	304	ARG	1	0.841	0.919	11.567	-0.040	-0.040	0.000	0.000	0.000
304	A	305	ALA	0	-0.057	-0.018	11.439	-0.051	-0.051	0.000	0.000	0.000
305	A	306	GLY	0	-0.074	-0.020	13.473	-0.059	-0.059	0.000	0.000	0.000
306	A	307	LEU	0	-0.075	-0.032	15.416	0.010	0.010	0.000	0.000	0.000
307	A	308	GLN	0	-0.044	-0.035	18.146	0.027	0.027	0.000	0.000	0.000
308	A	309	VAL	0	0.077	0.028	21.644	0.007	0.007	0.000	0.000	0.000
309	A	310	SER	0	-0.134	-0.080	24.514	-0.005	-0.005	0.000	0.000	0.000
310	A	311	ASP	-1	-0.748	-0.837	20.848	-0.156	-0.156	0.000	0.000	0.000
311	A	312	LEU	0	-0.082	-0.060	21.332	0.002	0.002	0.000	0.000	0.000
312	A	313	ASP	-1	-0.884	-0.951	23.962	-0.062	-0.062	0.000	0.000	0.000
313	A	314	VAL	0	0.014	0.005	24.015	0.007	0.007	0.000	0.000	0.000
314	A	315	ILE	0	0.006	0.001	24.330	-0.001	-0.001	0.000	0.000	0.000
315	A	316	GLU	-1	-0.871	-0.941	25.290	0.040	0.040	0.000	0.000	0.000
316	A	317	ALA	0	0.001	-0.004	25.611	0.007	0.007	0.000	0.000	0.000
317	A	318	ASN	0	-0.016	0.003	27.692	-0.006	-0.006	0.000	0.000	0.000
318	A	319	GLU	-1	-0.794	-0.867	30.169	0.024	0.024	0.000	0.000	0.000
319	A	320	ALA	0	-0.051	-0.006	33.095	0.003	0.003	0.000	0.000	0.000
320	A	321	PHE	0	0.043	-0.009	34.686	0.000	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.074	0.075	36.504	-0.002	-0.002	0.000	0.000	0.000
322	A	323	ALA	0	0.011	0.002	37.660	-0.002	-0.002	0.000	0.000	0.000
323	A	324	GLN	0	-0.017	-0.015	31.375	-0.001	-0.001	0.000	0.000	0.000
324	A	325	ALA	0	0.038	0.023	33.090	-0.002	-0.002	0.000	0.000	0.000
325	A	326	CYS	0	0.000	0.010	33.657	-0.003	-0.003	0.000	0.000	0.000
326	A	327	ALA	0	-0.036	-0.016	34.751	-0.004	-0.004	0.000	0.000	0.000
327	A	328	VAL	0	-0.007	-0.025	28.775	-0.005	-0.005	0.000	0.000	0.000
328	A	329	THR	0	0.000	-0.023	30.375	-0.004	-0.004	0.000	0.000	0.000
329	A	330	LYS	1	0.921	0.962	31.880	0.008	0.008	0.000	0.000	0.000
330	A	331	ALA	0	-0.043	-0.010	31.348	-0.005	-0.005	0.000	0.000	0.000
331	A	332	LEU	0	-0.028	-0.017	26.106	-0.005	-0.005	0.000	0.000	0.000
332	A	333	GLY	0	-0.020	0.008	29.093	-0.006	-0.006	0.000	0.000	0.000
333	A	334	LEU	0	-0.073	-0.028	27.133	-0.004	-0.004	0.000	0.000	0.000
334	A	335	ASP	-1	-0.865	-0.955	30.543	-0.027	-0.027	0.000	0.000	0.000
335	A	336	PRO	0	0.024	0.012	32.484	0.004	0.004	0.000	0.000	0.000
336	A	337	ALA	0	0.003	0.014	34.220	0.005	0.005	0.000	0.000	0.000
337	A	338	LYS	1	0.911	0.971	28.242	0.047	0.047	0.000	0.000	0.000
338	A	339	VAL	0	-0.013	-0.003	29.031	0.002	0.002	0.000	0.000	0.000
339	A	340	ASN	0	0.009	-0.005	29.896	0.003	0.003	0.000	0.000	0.000
340	A	341	PRO	0	0.035	0.015	30.470	0.001	0.001	0.000	0.000	0.000
341	A	342	ASN	0	0.011	-0.003	31.503	-0.003	-0.003	0.000	0.000	0.000
342	A	343	GLY	0	0.042	0.045	34.681	0.002	0.002	0.000	0.000	0.000
343	A	344	SER	0	-0.050	-0.032	31.662	0.005	0.005	0.000	0.000	0.000
344	A	345	GLY	0	0.021	0.034	33.731	0.000	0.000	0.000	0.000	0.000
345	A	346	ILE	0	-0.042	-0.025	35.156	0.001	0.001	0.000	0.000	0.000
346	A	347	SER	0	-0.045	-0.018	37.680	0.001	0.001	0.000	0.000	0.000
347	A	348	LEU	0	-0.005	-0.026	34.419	0.001	0.001	0.000	0.000	0.000
348	A	349	GLY	0	0.035	0.012	36.580	0.002	0.002	0.000	0.000	0.000
349	A	350	HIS	0	-0.022	0.003	30.941	0.005	0.005	0.000	0.000	0.000
350	A	351	PRO	0	0.034	0.033	31.923	0.000	0.000	0.000	0.000	0.000
351	A	352	ILE	0	-0.010	-0.022	31.418	0.009	0.009	0.000	0.000	0.000
352	A	353	GLY	0	0.007	-0.016	28.394	0.003	0.003	0.000	0.000	0.000
353	A	354	ALA	0	-0.035	-0.018	27.099	0.015	0.015	0.000	0.000	0.000
354	A	355	THR	0	0.001	-0.012	27.363	0.006	0.006	0.000	0.000	0.000
355	A	356	GLY	0	0.022	-0.022	24.868	-0.002	-0.002	0.000	0.000	0.000
356	A	357	ALA	0	-0.002	-0.010	23.492	0.003	0.003	0.000	0.000	0.000
357	A	358	LEU	0	-0.006	0.008	24.452	-0.001	-0.001	0.000	0.000	0.000
358	A	359	ILE	0	0.043	-0.005	25.321	-0.006	-0.006	0.000	0.000	0.000
359	A	360	THR	0	-0.003	0.009	20.686	-0.007	-0.007	0.000	0.000	0.000
360	A	361	VAL	0	-0.019	0.007	23.662	-0.009	-0.009	0.000	0.000	0.000
361	A	362	LYS	1	0.798	0.920	25.471	-0.059	-0.059	0.000	0.000	0.000
362	A	363	ALA	0	-0.027	0.004	23.716	-0.009	-0.009	0.000	0.000	0.000
363	A	364	LEU	0	0.002	-0.015	19.453	-0.013	-0.013	0.000	0.000	0.000
364	A	365	HIS	0	-0.015	-0.005	23.441	-0.017	-0.017	0.000	0.000	0.000
365	A	366	GLU	-1	-0.844	-0.912	26.922	0.006	0.006	0.000	0.000	0.000
366	A	367	LEU	0	-0.040	-0.003	21.098	-0.008	-0.008	0.000	0.000	0.000
367	A	368	ASN	0	-0.016	-0.021	24.556	-0.012	-0.012	0.000	0.000	0.000
368	A	369	ARG	1	0.863	0.948	26.912	-0.009	-0.009	0.000	0.000	0.000
369	A	370	VAL	0	-0.046	-0.036	27.865	-0.004	-0.004	0.000	0.000	0.000
370	A	371	GLN	0	-0.090	-0.032	26.194	-0.014	-0.014	0.000	0.000	0.000
371	A	372	GLY	0	0.063	0.051	25.450	-0.011	-0.011	0.000	0.000	0.000
372	A	373	ARG	1	0.877	0.912	20.098	0.106	0.106	0.000	0.000	0.000
373	A	374	TYR	0	0.059	0.043	17.966	0.004	0.004	0.000	0.000	0.000
374	A	375	ALA	0	0.003	0.003	19.540	0.009	0.009	0.000	0.000	0.000
375	A	376	LEU	0	0.007	0.013	19.671	0.004	0.004	0.000	0.000	0.000
376	A	377	VAL	0	0.049	0.025	20.549	0.002	0.002	0.000	0.000	0.000
377	A	378	THR	0	-0.063	-0.093	21.563	0.003	0.003	0.000	0.000	0.000
378	A	379	MET	0	-0.046	0.079	23.904	-0.001	-0.001	0.000	0.000	0.000
379	A	380	CYS	0	-0.052	-0.014	26.033	0.002	0.002	0.000	0.000	0.000
380	A	381	ILE	0	-0.080	-0.025	24.458	0.008	0.008	0.000	0.000	0.000
381	A	382	GLY	0	0.102	-0.001	28.855	-0.006	-0.006	0.000	0.000	0.000
382	A	383	GLY	0	0.001	-0.008	30.580	0.006	0.006	0.000	0.000	0.000
383	A	384	GLY	0	-0.018	-0.002	30.891	-0.001	-0.001	0.000	0.000	0.000
384	A	385	GLN	0	0.033	0.017	24.353	0.007	0.007	0.000	0.000	0.000
385	A	386	GLY	0	0.015	0.020	25.114	-0.006	-0.006	0.000	0.000	0.000
386	A	387	ILE	0	-0.053	-0.013	19.096	0.008	0.008	0.000	0.000	0.000
387	A	388	ALA	0	0.036	0.054	19.765	-0.013	-0.013	0.000	0.000	0.000
388	A	389	ALA	0	0.011	0.016	16.271	0.019	0.019	0.000	0.000	0.000
389	A	390	ILE	0	0.023	0.006	15.142	-0.016	-0.016	0.000	0.000	0.000
390	A	391	PHE	0	0.018	-0.004	15.129	0.015	0.015	0.000	0.000	0.000
391	A	392	GLU	-1	-0.837	-0.930	14.071	-0.274	-0.274	0.000	0.000	0.000
392	A	393	ARG	1	0.902	0.961	17.057	0.073	0.073	0.000	0.000	0.000
393	A	394	ILE	0	-0.067	-0.023	16.760	-0.039	-0.039	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)