FMO DATABASE

FMODB ID: 943Q2

Calculation Name: 4ZN0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZN0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PUI1

Base Structure: X-ray

Registration Date: 2023-09-20

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3616963.227918
FMO2-HF: Nuclear repulsion	3508236.751446
FMO2-HF: Total energy	-108726.476472
FMO2-MP2: Total energy	-109046.923508

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:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-2.973	1.11	0.223	-1.874	-2.432	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.009

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	4	MET	0	-0.051	-0.003	2.579	-2.493	0.078	0.144	-1.145	-1.570	0.001
4	A	5	TYR	0	0.035	0.019	3.177	-0.756	0.756	0.079	-0.729	-0.862	-0.006
5	A	6	ASP	-1	-0.788	-0.885	5.889	-0.076	-0.076	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.036	-0.027	9.297	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.012	0.014	8.198	0.136	0.136	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.044	0.001	11.706	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.027	0.014	14.743	0.046	0.046	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.027	0.007	16.621	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.012	0.006	18.761	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.013	0.013	19.529	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.045	-0.002	22.252	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.002	0.029	23.767	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.074	0.030	19.730	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.029	0.006	18.216	0.023	0.023	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.050	-0.046	19.830	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.010	0.000	18.564	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.048	0.012	15.813	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.011	-0.010	16.366	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.062	-0.044	18.855	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.052	0.028	14.839	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.021	0.018	13.524	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.883	0.944	15.504	-0.155	-0.155	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.057	-0.025	17.196	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.025	0.005	15.039	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.010	0.002	11.986	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.853	-0.915	5.243	1.028	1.028	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.030	-0.019	8.434	0.101	0.101	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.017	-0.017	6.756	0.033	0.033	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.027	-0.013	10.090	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.005	0.001	10.087	0.044	0.044	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.850	-0.930	13.763	0.228	0.228	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.859	0.919	16.494	-0.236	-0.236	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.011	0.003	19.093	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	56	SER	0	-0.007	-0.010	33.074	0.001	0.001	0.000	0.000	0.000	0.000
37	A	57	ILE	0	0.074	0.010	35.122	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	SER	0	-0.059	-0.025	37.549	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.011	0.025	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	60	LEU	0	-0.033	-0.032	34.404	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.841	-0.887	29.334	0.105	0.105	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.008	-0.022	29.643	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	63	MET	0	0.037	0.010	23.239	0.006	0.006	0.000	0.000	0.000	0.000
44	A	64	GLU	-1	-0.838	-0.929	24.135	0.154	0.154	0.000	0.000	0.000	0.000
45	A	65	ARG	1	0.859	0.916	24.624	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	66	PHE	0	-0.027	-0.002	23.094	0.000	0.000	0.000	0.000	0.000	0.000
47	A	67	ARG	1	0.853	0.916	16.487	-0.261	-0.261	0.000	0.000	0.000	0.000
48	A	68	THR	0	0.039	0.019	20.086	0.015	0.015	0.000	0.000	0.000	0.000
49	A	69	HIS	0	-0.037	-0.018	21.364	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	70	ALA	0	0.015	0.008	17.933	0.002	0.002	0.000	0.000	0.000	0.000
51	A	71	GLN	0	0.020	0.008	14.620	0.027	0.027	0.000	0.000	0.000	0.000
52	A	72	GLU	-1	-0.977	-0.989	17.218	0.115	0.115	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.108	-0.045	17.237	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.031	0.022	15.020	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	75	VAL	0	-0.090	-0.027	13.022	0.046	0.046	0.000	0.000	0.000	0.000
56	A	76	LYS	1	0.872	0.928	5.157	-1.238	-1.238	0.000	0.000	0.000	0.000
57	A	77	THR	0	0.011	0.006	10.922	0.005	0.005	0.000	0.000	0.000	0.000
58	A	78	THR	0	-0.011	-0.006	9.186	0.091	0.091	0.000	0.000	0.000	0.000
59	A	79	ILE	0	-0.020	0.000	11.590	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	80	THR	0	0.039	-0.026	11.557	0.013	0.013	0.000	0.000	0.000	0.000
61	A	81	GLU	-1	-0.852	-0.870	14.303	0.197	0.197	0.000	0.000	0.000	0.000
62	A	82	VAL	0	-0.054	-0.025	14.409	0.017	0.017	0.000	0.000	0.000	0.000
63	A	83	LEU	0	-0.008	-0.007	16.504	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	84	SER	0	-0.001	-0.002	17.405	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.010	-0.014	15.918	0.037	0.037	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.873	0.947	15.420	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	87	SER	0	0.001	-0.018	16.495	0.023	0.023	0.000	0.000	0.000	0.000
68	A	88	GLU	-1	-0.866	-0.920	15.688	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	89	GLY	0	0.025	0.018	16.506	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	90	THR	0	-0.069	-0.045	16.062	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.855	0.935	9.832	0.276	0.276	0.000	0.000	0.000	0.000
72	A	92	LYS	1	0.845	0.942	12.352	-0.139	-0.139	0.000	0.000	0.000	0.000
73	A	93	ILE	0	0.021	0.010	11.575	0.051	0.051	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.032	-0.024	11.176	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	95	THR	0	0.031	0.020	11.741	0.038	0.038	0.000	0.000	0.000	0.000
76	A	96	THR	0	-0.039	-0.031	11.244	0.001	0.001	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.913	-0.967	13.863	0.188	0.188	0.000	0.000	0.000	0.000
78	A	98	SER	0	-0.015	-0.004	10.269	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	99	GLY	0	-0.032	-0.011	10.135	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.914	-0.947	10.467	0.175	0.175	0.000	0.000	0.000	0.000
81	A	101	LEU	0	-0.039	-0.022	6.046	0.236	0.236	0.000	0.000	0.000	0.000
82	A	102	GLU	-1	-0.818	-0.891	6.975	-0.542	-0.542	0.000	0.000	0.000	0.000
83	A	103	ALA	0	-0.020	-0.020	7.207	0.297	0.297	0.000	0.000	0.000	0.000
84	A	104	LYS	1	0.879	0.934	7.964	-0.192	-0.192	0.000	0.000	0.000	0.000
85	A	105	ALA	0	0.003	0.003	11.970	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	106	VAL	0	0.011	0.002	12.942	0.076	0.076	0.000	0.000	0.000	0.000
87	A	107	ILE	0	0.006	0.013	15.297	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	108	ILE	0	-0.016	-0.017	17.766	0.035	0.035	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.014	-0.004	20.065	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.048	-0.055	20.463	0.006	0.006	0.000	0.000	0.000	0.000
91	A	111	GLY	0	-0.037	-0.001	22.732	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	112	ALA	0	0.082	0.039	26.340	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	113	ASN	0	-0.011	-0.007	27.952	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	114	PRO	0	-0.010	0.016	31.746	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.983	0.983	35.195	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	116	HIS	1	0.834	0.914	35.303	-0.069	-0.069	0.000	0.000	0.000	0.000
97	A	117	LEU	0	0.000	-0.024	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	118	GLY	0	-0.077	-0.030	40.297	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	119	VAL	0	0.003	0.006	41.139	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	120	PRO	0	0.042	0.008	43.228	0.003	0.003	0.000	0.000	0.000	0.000
101	A	121	GLY	0	0.089	0.049	43.682	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.741	-0.862	40.368	0.053	0.053	0.000	0.000	0.000	0.000
103	A	123	LYS	1	0.840	0.914	36.775	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	124	GLU	-1	-0.867	-0.924	38.699	0.047	0.047	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.033	-0.027	41.034	0.000	0.000	0.000	0.000	0.000	0.000
106	A	126	ILE	0	0.032	0.029	36.854	0.000	0.000	0.000	0.000	0.000	0.000
107	A	127	SER	0	-0.043	-0.014	37.733	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.879	0.945	40.566	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.069	0.015	43.907	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	130	VAL	0	-0.010	0.018	41.453	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.002	-0.011	40.766	0.003	0.003	0.000	0.000	0.000	0.000
112	A	132	TYR	0	-0.007	-0.029	37.981	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	CYS	0	-0.065	-0.022	39.237	0.001	0.001	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.027	0.012	41.223	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	135	ILE	0	-0.022	-0.020	43.054	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	137	ASP	-1	-0.814	-0.894	42.299	0.053	0.053	0.000	0.000	0.000	0.000
117	A	138	GLY	0	0.006	-0.001	44.783	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	139	PRO	0	-0.006	-0.022	46.732	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	140	PHE	0	0.002	0.014	46.942	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	141	PHE	0	-0.022	-0.026	46.135	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	142	ARG	1	1.011	1.013	51.212	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	143	ASN	0	-0.074	-0.045	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	144	LYS	1	0.844	0.952	51.090	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	145	ILE	0	0.023	0.018	55.328	0.000	0.000	0.000	0.000	0.000	0.000
125	A	146	VAL	0	0.006	0.010	49.969	0.001	0.001	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.028	0.027	50.596	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	148	VAL	0	-0.010	-0.007	47.536	0.002	0.002	0.000	0.000	0.000	0.000
128	A	149	VAL	0	0.020	0.020	46.303	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	150	GLY	0	0.005	-0.009	46.106	0.003	0.003	0.000	0.000	0.000	0.000
130	A	151	GLY	0	0.060	0.016	47.495	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	152	GLY	0	-0.010	-0.002	46.514	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.102	0.024	46.429	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	154	SER	0	0.018	0.032	42.952	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	155	ALA	0	0.059	0.040	45.379	0.000	0.000	0.000	0.000	0.000	0.000
135	A	156	VAL	0	0.024	0.011	47.262	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	157	THR	0	-0.034	-0.036	47.602	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	158	ASP	-1	-0.824	-0.924	44.800	0.047	0.047	0.000	0.000	0.000	0.000
138	A	159	ALA	0	0.001	0.007	48.314	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	160	LEU	0	-0.004	-0.003	51.390	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	161	PHE	0	-0.067	-0.005	47.851	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	162	LEU	0	0.036	0.009	48.136	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	163	SER	0	-0.038	-0.016	51.836	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.918	0.959	53.453	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	165	VAL	0	-0.031	-0.013	51.793	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	166	ALA	0	-0.016	0.007	53.530	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	GLN	0	-0.041	-0.022	55.455	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.894	0.936	57.275	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	169	VAL	0	-0.001	0.006	52.942	0.001	0.001	0.000	0.000	0.000	0.000
149	A	170	TYR	0	0.030	0.024	54.160	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.001	0.005	51.153	0.002	0.002	0.000	0.000	0.000	0.000
151	A	172	VAL	0	0.029	0.009	51.105	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	173	HIS	0	0.001	-0.006	48.706	0.003	0.003	0.000	0.000	0.000	0.000
153	A	174	ARG	1	1.015	1.008	44.390	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	175	ARG	1	0.858	0.936	49.838	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.761	-0.882	53.395	0.025	0.025	0.000	0.000	0.000	0.000
156	A	177	HIS	0	0.005	0.010	53.968	0.000	0.000	0.000	0.000	0.000	0.000
157	A	178	LEU	0	0.027	0.015	52.422	0.002	0.002	0.000	0.000	0.000	0.000
158	A	179	LYS	1	0.807	0.896	49.396	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	180	ALA	0	0.006	0.021	50.300	0.001	0.001	0.000	0.000	0.000	0.000
160	A	181	ALA	0	0.044	0.019	51.294	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	182	ARG	1	0.991	0.992	53.075	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	183	VAL	0	0.038	0.024	54.444	0.000	0.000	0.000	0.000	0.000	0.000
163	A	184	LEU	0	-0.060	-0.037	50.342	0.000	0.000	0.000	0.000	0.000	0.000
164	A	185	GLN	0	-0.040	-0.043	54.571	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	186	ASP	-1	-0.809	-0.909	56.946	0.024	0.024	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.890	0.954	55.530	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	188	VAL	0	-0.039	-0.034	55.277	0.000	0.000	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.925	-0.954	58.177	0.023	0.023	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.008	0.009	61.291	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	191	THR	0	-0.141	-0.080	58.181	0.000	0.000	0.000	0.000	0.000	0.000
171	A	192	PRO	0	0.036	0.021	61.459	0.000	0.000	0.000	0.000	0.000	0.000
172	A	193	ASN	0	-0.052	-0.008	58.435	0.000	0.000	0.000	0.000	0.000	0.000
173	A	194	ILE	0	-0.001	0.002	55.360	0.001	0.001	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.831	-0.907	58.138	0.023	0.023	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.016	-0.018	55.761	0.001	0.001	0.000	0.000	0.000	0.000
176	A	197	ILE	0	-0.021	-0.006	56.028	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	198	LEU	0	-0.016	-0.019	55.284	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	ASN	0	-0.004	-0.006	55.647	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	SER	0	0.026	0.031	54.497	0.000	0.000	0.000	0.000	0.000	0.000
180	A	201	HIS	0	-0.001	-0.018	47.564	0.002	0.002	0.000	0.000	0.000	0.000
181	A	202	VAL	0	-0.029	-0.012	47.999	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	203	LEU	0	-0.002	0.000	48.902	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.932	-0.979	48.024	0.031	0.031	0.000	0.000	0.000	0.000
184	A	205	ILE	0	-0.057	-0.012	44.795	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	206	VAL	0	0.070	0.045	47.682	0.001	0.001	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.020	-0.013	48.595	0.000	0.000	0.000	0.000	0.000	0.000
187	A	208	THR	0	-0.027	-0.016	49.538	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	209	ARG	1	0.952	0.974	50.835	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	210	GLU	-1	-0.910	-0.957	53.183	0.022	0.022	0.000	0.000	0.000	0.000
190	A	211	GLY	0	0.003	0.002	53.435	0.000	0.000	0.000	0.000	0.000	0.000
191	A	212	ILE	0	0.000	-0.010	47.796	0.001	0.001	0.000	0.000	0.000	0.000
192	A	213	LYS	1	0.913	0.974	45.460	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	214	LYS	1	0.941	0.973	46.482	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	215	VAL	0	-0.004	0.013	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	GLU	-1	-1.005	-0.995	49.070	0.026	0.026	0.000	0.000	0.000	0.000
196	A	217	LYS	1	0.853	0.902	51.942	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	218	ILE	0	-0.016	0.005	49.403	0.002	0.002	0.000	0.000	0.000	0.000
198	A	219	ILE	0	0.014	0.013	51.918	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	220	LEU	0	-0.033	-0.019	52.470	0.001	0.001	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.810	-0.925	54.252	0.024	0.024	0.000	0.000	0.000	0.000
201	A	222	ASP	-1	-0.829	-0.901	55.341	0.023	0.023	0.000	0.000	0.000	0.000
202	A	223	VAL	0	-0.065	-0.053	53.622	0.000	0.000	0.000	0.000	0.000	0.000
203	A	224	ASN	0	-0.059	-0.029	56.351	0.000	0.000	0.000	0.000	0.000	0.000
204	A	225	SER	0	-0.004	-0.012	59.818	0.000	0.000	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.812	0.904	53.826	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	227	GLU	-1	-0.926	-0.937	59.439	0.019	0.019	0.000	0.000	0.000	0.000
207	A	228	THR	0	-0.014	-0.006	57.237	0.001	0.001	0.000	0.000	0.000	0.000
208	A	229	ARG	1	0.910	0.948	57.889	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	230	GLU	-1	-0.851	-0.909	56.915	0.025	0.025	0.000	0.000	0.000	0.000
210	A	231	LEU	0	-0.044	-0.017	55.236	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	232	SER	0	0.021	0.002	55.409	0.001	0.001	0.000	0.000	0.000	0.000
212	A	233	THR	0	-0.029	-0.028	51.434	0.000	0.000	0.000	0.000	0.000	0.000
213	A	234	ASN	0	-0.023	-0.017	51.860	0.000	0.000	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.045	0.015	48.263	0.001	0.001	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.040	-0.009	46.121	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	237	PHE	0	0.010	0.006	44.144	0.002	0.002	0.000	0.000	0.000	0.000
217	A	238	ILE	0	-0.004	0.005	41.581	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	239	TYR	0	-0.003	-0.016	41.900	0.003	0.003	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.029	-0.028	40.428	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	241	GLY	0	0.010	0.007	39.304	0.000	0.000	0.000	0.000	0.000	0.000
221	A	242	ILE	0	-0.033	-0.020	33.445	0.000	0.000	0.000	0.000	0.000	0.000
222	A	243	HIS	0	-0.062	-0.039	28.521	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	244	PRO	0	0.058	0.045	28.968	0.006	0.006	0.000	0.000	0.000	0.000
224	A	245	ASN	0	0.002	-0.001	24.852	0.000	0.000	0.000	0.000	0.000	0.000
225	A	246	THR	0	-0.023	-0.050	24.462	0.017	0.017	0.000	0.000	0.000	0.000
226	A	247	GLU	-1	-0.855	-0.933	25.751	0.090	0.090	0.000	0.000	0.000	0.000
227	A	248	PHE	0	-0.013	0.011	18.545	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	249	VAL	0	-0.031	-0.010	20.544	0.008	0.008	0.000	0.000	0.000	0.000
229	A	250	ASP	-1	-0.873	-0.933	22.922	0.074	0.074	0.000	0.000	0.000	0.000
230	A	251	VAL	0	-0.048	-0.020	22.805	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.907	-0.966	25.571	0.054	0.054	0.000	0.000	0.000	0.000
232	A	253	LYS	1	0.816	0.903	26.643	-0.088	-0.088	0.000	0.000	0.000	0.000
233	A	254	ASP	-1	-0.806	-0.891	30.945	0.061	0.061	0.000	0.000	0.000	0.000
234	A	255	GLU	-1	-0.956	-0.992	34.014	0.046	0.046	0.000	0.000	0.000	0.000
235	A	256	GLY	0	-0.088	-0.047	35.067	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	257	GLY	0	-0.009	0.003	31.480	0.002	0.002	0.000	0.000	0.000	0.000
237	A	258	PHE	0	-0.076	-0.001	29.665	0.009	0.009	0.000	0.000	0.000	0.000
238	A	259	ILE	0	0.007	-0.001	24.027	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.951	0.981	28.261	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	261	THR	0	0.004	0.002	26.299	0.006	0.006	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.855	-0.906	27.656	0.072	0.072	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.882	0.916	29.432	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	264	TRP	0	-0.047	-0.030	25.911	0.000	0.000	0.000	0.000	0.000	0.000
244	A	265	MET	0	-0.038	-0.002	24.147	0.008	0.008	0.000	0.000	0.000	0.000
245	A	266	GLU	-1	-0.801	-0.911	22.653	0.097	0.097	0.000	0.000	0.000	0.000
246	A	267	THR	0	-0.028	-0.034	22.538	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	268	SER	0	0.032	0.011	25.007	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	269	GLU	-1	-0.940	-0.957	20.432	0.060	0.060	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.915	0.955	21.750	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	271	GLY	0	0.030	0.001	18.141	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	272	ILE	0	-0.041	-0.015	17.345	0.036	0.036	0.000	0.000	0.000	0.000
252	A	273	TYR	0	0.009	0.018	18.268	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.008	0.012	20.739	0.020	0.020	0.000	0.000	0.000	0.000
254	A	275	ALA	0	-0.010	-0.012	22.821	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	276	GLY	0	-0.030	-0.018	24.570	0.010	0.010	0.000	0.000	0.000	0.000
256	A	277	ASP	-1	-0.877	-0.957	27.183	0.097	0.097	0.000	0.000	0.000	0.000
257	A	278	CYS	0	-0.100	-0.015	24.894	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.863	0.920	26.740	-0.101	-0.101	0.000	0.000	0.000	0.000
259	A	280	ASP	-1	-0.855	-0.940	28.463	0.073	0.073	0.000	0.000	0.000	0.000
260	A	281	THR	0	-0.030	-0.002	31.157	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	282	PRO	0	0.006	-0.020	33.158	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	283	ILE	0	-0.062	-0.021	35.105	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	284	TRP	0	0.032	0.009	33.293	0.003	0.003	0.000	0.000	0.000	0.000
264	A	285	GLN	0	-0.059	-0.013	33.418	0.004	0.004	0.000	0.000	0.000	0.000
265	A	286	LEU	0	0.083	0.023	28.930	0.004	0.004	0.000	0.000	0.000	0.000
266	A	287	VAL	0	0.015	0.006	30.345	0.006	0.006	0.000	0.000	0.000	0.000
267	A	288	THR	0	0.045	0.010	30.611	0.002	0.002	0.000	0.000	0.000	0.000
268	A	289	ALA	0	0.032	0.037	27.436	0.004	0.004	0.000	0.000	0.000	0.000
269	A	290	VAL	0	0.005	0.001	26.123	0.010	0.010	0.000	0.000	0.000	0.000
270	A	291	ARG	1	0.926	0.960	26.018	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	292	ASP	-1	-0.782	-0.892	26.082	0.107	0.107	0.000	0.000	0.000	0.000
272	A	293	GLY	0	0.022	0.011	22.559	0.006	0.006	0.000	0.000	0.000	0.000
273	A	294	ALA	0	-0.010	-0.009	21.825	0.012	0.012	0.000	0.000	0.000	0.000
274	A	295	ILE	0	-0.042	-0.025	22.918	0.000	0.000	0.000	0.000	0.000	0.000
275	A	296	ALA	0	0.038	0.014	20.984	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	297	ALA	0	-0.009	0.005	18.531	0.007	0.007	0.000	0.000	0.000	0.000
277	A	298	THR	0	-0.010	-0.010	18.840	0.000	0.000	0.000	0.000	0.000	0.000
278	A	299	ALA	0	-0.027	-0.005	21.466	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	300	ALA	0	0.026	0.010	16.451	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	301	TYR	0	0.000	0.001	16.972	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	302	GLU	-1	-0.874	-0.925	18.019	0.051	0.051	0.000	0.000	0.000	0.000
282	A	303	TYR	0	-0.037	-0.021	16.150	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	304	ILE	0	-0.011	-0.020	12.859	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	305	GLU	-1	-0.919	-0.943	16.138	0.047	0.047	0.000	0.000	0.000	0.000
285	A	306	LYS	1	0.720	0.858	18.229	-0.064	-0.064	0.000	0.000	0.000	0.000
286	A	307	ILE	0	-0.050	-0.009	15.201	-0.014	-0.014	0.000	0.000	0.000	0.000

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