FMO DATABASE

FMODB ID: MNJKZ

Calculation Name: 4EQY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EQY

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SWY6

Base Structure: X-ray

Registration Date: 2023-09-23

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3109787.851276
FMO2-HF: Nuclear repulsion	3012667.658609
FMO2-HF: Total energy	-97120.192667
FMO2-MP2: Total energy	-97405.631255

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-16.026	-10.732	3.206	-4.184	-4.316	-0.03

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.011

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	5	ILE	0	0.063	0.044	2.822	-0.266	2.571	0.028	-1.358	-1.507	0.004
4	A	6	HIS	0	0.034	0.039	2.079	-9.986	-8.280	3.153	-2.576	-2.283	-0.036
5	A	7	PRO	0	0.020	-0.010	3.388	-1.000	-0.289	0.026	-0.249	-0.488	0.002
6	A	8	THR	0	-0.040	-0.031	5.388	0.003	0.043	-0.001	-0.001	-0.038	0.000
7	A	9	ALA	0	-0.039	0.001	6.886	0.182	0.182	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.016	-0.007	8.566	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.002	-0.007	8.418	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.892	-0.947	11.277	-0.455	-0.455	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.019	-0.029	14.877	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.005	0.001	16.134	0.058	0.058	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.018	0.031	13.774	0.027	0.027	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.098	-0.042	14.888	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.010	-0.002	9.811	0.005	0.005	0.000	0.000	0.000	0.000
16	A	18	HIS	0	0.089	0.066	12.486	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.866	-0.940	9.766	-0.943	-0.943	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.126	-0.098	8.311	-0.266	-0.266	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.014	0.013	9.727	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.992	-0.994	6.726	-2.478	-2.478	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.014	-0.002	6.575	0.693	0.693	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.000	0.012	6.371	-0.721	-0.721	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.017	-0.035	8.587	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.002	-0.017	9.410	0.097	0.097	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.005	0.026	10.500	0.107	0.107	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.004	-0.003	11.333	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.019	-0.010	11.815	0.034	0.034	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.068	0.028	14.090	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.028	-0.025	16.890	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.061	-0.016	18.483	0.018	0.018	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.011	0.009	16.516	0.034	0.034	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.031	-0.016	17.413	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.026	-0.015	13.016	0.025	0.025	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.051	0.027	15.401	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.006	-0.012	14.210	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.800	0.865	12.406	0.564	0.564	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.008	0.024	13.455	0.061	0.061	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.032	-0.009	10.886	-0.179	-0.179	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.016	0.006	11.233	0.228	0.228	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.002	-0.004	11.056	-0.234	-0.234	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.003	-0.032	11.971	0.011	0.011	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.047	-0.052	12.881	0.145	0.145	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.030	0.004	14.418	0.107	0.107	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.004	0.015	14.882	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.011	-0.001	15.110	0.055	0.055	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.893	-0.964	17.372	-0.444	-0.444	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.051	0.044	20.061	0.012	0.012	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.039	-0.016	21.892	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.007	-0.032	20.551	0.050	0.050	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.055	-0.021	20.720	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.016	-0.008	17.710	0.032	0.032	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.068	0.040	19.239	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.942	-0.981	17.803	-0.519	-0.519	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.814	-0.894	16.929	-0.428	-0.428	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.032	-0.009	17.610	0.098	0.098	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.944	0.969	15.462	0.408	0.408	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.017	0.002	16.025	0.099	0.099	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.000	0.006	15.596	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.029	0.031	13.964	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.040	-0.028	17.182	0.067	0.067	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.028	0.016	18.082	0.054	0.054	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.048	-0.010	18.854	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.029	-0.005	19.407	0.041	0.041	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.055	0.017	20.713	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.032	0.029	23.334	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.949	0.978	25.102	0.251	0.251	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.013	-0.005	28.470	0.007	0.007	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.006	0.000	31.690	0.007	0.007	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.846	-0.939	33.877	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	72	MET	0	0.009	-0.002	36.688	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.891	0.942	39.050	0.152	0.152	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.042	-0.016	30.211	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.745	0.861	35.754	0.160	0.160	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.886	-0.946	31.072	-0.210	-0.210	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.828	-0.908	31.426	-0.188	-0.188	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.027	0.015	28.789	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.058	-0.035	29.609	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.974	0.971	27.066	0.247	0.247	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.002	0.007	23.245	0.023	0.023	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.058	-0.031	24.692	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.021	-0.014	21.767	0.021	0.021	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.051	0.040	23.232	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.821	-0.915	21.932	-0.438	-0.438	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.802	0.880	21.218	0.330	0.330	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.024	-0.002	22.006	0.066	0.066	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.044	-0.016	20.642	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.012	-0.003	20.593	0.044	0.044	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.869	0.931	20.383	0.287	0.287	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.776	-0.880	19.468	-0.423	-0.423	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.027	-0.023	22.098	0.036	0.036	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.037	-0.004	22.515	0.019	0.019	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.017	-0.033	23.735	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.015	0.015	23.392	0.021	0.021	0.000	0.000	0.000	0.000
94	A	96	HIS	0	0.012	0.012	25.249	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.064	0.047	25.958	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.017	0.008	28.392	0.016	0.016	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.083	-0.079	31.944	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.031	0.000	35.014	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.050	-0.031	37.142	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.864	-0.898	37.380	-0.158	-0.158	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.045	0.015	36.475	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.037	-0.015	34.118	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.080	-0.048	29.413	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.005	-0.006	28.701	0.022	0.022	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.037	-0.023	28.716	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.014	0.005	25.329	0.012	0.012	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.026	0.026	27.395	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.815	-0.905	26.240	-0.320	-0.320	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.826	-0.908	25.651	-0.237	-0.237	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.049	-0.016	26.438	0.042	0.042	0.000	0.000	0.000	0.000
111	A	113	TRP	0	-0.034	-0.019	23.682	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.028	0.002	25.134	0.025	0.025	0.000	0.000	0.000	0.000
113	A	115	MET	0	-0.038	-0.009	25.078	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.062	0.030	25.439	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.024	-0.030	26.365	0.026	0.026	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.043	0.009	27.701	0.015	0.015	0.000	0.000	0.000	0.000
117	A	119	HIS	0	0.042	0.051	27.744	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.007	-0.005	27.632	0.018	0.018	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.057	0.021	29.691	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	122	HIS	1	0.848	0.910	31.726	0.185	0.185	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.717	-0.823	32.323	-0.183	-0.183	0.000	0.000	0.000	0.000
122	A	124	CYS	0	-0.078	-0.007	32.180	0.014	0.014	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.898	0.954	32.635	0.159	0.159	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.022	-0.022	30.577	0.015	0.015	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.041	0.032	31.560	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.066	0.023	30.596	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	129	HIS	0	0.011	0.006	29.921	0.019	0.019	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.031	-0.005	31.049	0.015	0.015	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.041	-0.021	30.290	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.004	0.001	29.757	0.015	0.015	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.024	-0.018	30.056	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.008	-0.020	30.074	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.038	-0.026	30.547	0.017	0.017	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.017	0.026	32.340	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.050	-0.030	31.493	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.009	-0.005	32.684	0.019	0.019	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.019	0.009	34.230	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.023	0.007	35.538	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	HIS	0	-0.067	-0.060	36.145	0.012	0.012	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.001	0.003	36.308	0.010	0.010	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.960	-0.966	36.146	-0.153	-0.153	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.015	-0.019	33.846	0.009	0.009	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.042	0.020	35.721	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.814	-0.922	35.163	-0.179	-0.179	0.000	0.000	0.000	0.000
145	A	147	TRP	0	-0.027	-0.032	33.279	0.015	0.015	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.061	-0.003	35.796	0.007	0.007	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.024	-0.015	34.955	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.022	0.006	35.126	0.011	0.011	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.002	-0.001	35.079	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.021	-0.003	34.773	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	MET	0	-0.022	-0.020	35.164	0.008	0.008	0.000	0.000	0.000	0.000
152	A	154	SER	0	0.013	0.027	36.786	0.011	0.011	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.016	0.029	36.996	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.019	-0.018	38.004	0.010	0.010	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.055	-0.043	39.097	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.029	0.013	39.882	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.021	-0.005	40.411	0.009	0.009	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.060	0.000	41.545	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.831	0.918	40.691	0.108	0.108	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.005	-0.012	37.974	0.008	0.008	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.059	0.030	40.197	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.052	0.021	39.561	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.027	0.004	38.954	0.010	0.010	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.051	-0.005	40.536	0.006	0.006	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.047	-0.029	39.304	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	LEU	0	0.002	0.011	39.687	0.007	0.007	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.020	0.000	39.863	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.004	-0.016	39.244	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.030	-0.004	39.675	0.007	0.007	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.018	-0.007	41.219	0.009	0.009	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.036	-0.012	41.630	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.026	0.024	41.524	0.007	0.007	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.007	-0.018	43.367	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.039	-0.019	46.025	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.712	-0.838	44.999	-0.117	-0.117	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.029	-0.019	42.120	0.006	0.006	0.000	0.000	0.000	0.000
177	A	179	PRO	0	0.020	0.011	44.702	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	PRO	0	0.051	0.028	43.983	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	PHE	0	-0.027	-0.022	43.789	0.005	0.005	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.043	-0.004	45.239	0.005	0.005	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.004	0.012	44.148	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.004	-0.002	44.607	0.005	0.005	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.007	0.002	44.523	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.049	0.039	45.643	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.003	0.010	45.558	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.935	0.945	47.521	0.097	0.097	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.010	-0.006	45.385	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.954	-0.971	47.537	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.011	-0.009	49.133	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	HIS	0	-0.015	-0.014	48.328	0.006	0.006	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.014	-0.014	49.713	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.025	0.007	47.665	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.025	-0.012	40.628	0.006	0.006	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.003	-0.019	44.468	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.787	-0.894	43.139	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.039	-0.001	40.225	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.022	0.011	40.528	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.899	0.939	42.751	0.071	0.071	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.856	0.900	38.512	0.099	0.099	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.880	0.957	37.109	0.127	0.127	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.025	0.030	39.357	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.035	-0.009	41.394	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.009	-0.018	44.973	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.004	-0.026	48.258	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.856	-0.922	50.927	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.016	0.013	48.746	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.008	-0.011	46.229	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.082	-0.038	50.197	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.065	0.039	53.078	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.059	0.021	47.731	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.897	0.942	51.679	0.064	0.064	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.025	-0.015	53.820	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.061	0.041	53.324	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	TYR	0	0.000	0.012	51.099	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.912	0.949	54.416	0.058	0.058	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.032	0.027	58.023	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.014	0.012	52.856	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	TYR	0	-0.068	-0.072	51.567	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.856	0.925	56.495	0.063	0.063	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.030	0.019	60.094	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.047	-0.016	62.890	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.007	0.031	61.787	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.001	0.002	62.156	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.008	-0.025	55.739	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.956	-0.980	59.649	-0.057	-0.057	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.789	-0.898	61.805	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.012	-0.011	58.550	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.945	0.972	55.414	0.075	0.075	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.044	0.035	58.657	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	GLN	0	0.015	-0.003	61.477	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.045	-0.026	54.648	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.007	-0.003	57.210	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.931	-0.954	58.371	-0.055	-0.055	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.069	-0.027	56.327	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.075	-0.055	54.485	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	GLN	0	-0.069	-0.026	55.719	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.022	0.000	58.113	0.002	0.002	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.006	-0.001	57.599	0.003	0.003	0.000	0.000	0.000	0.000
239	A	241	GLY	0	-0.036	-0.018	55.963	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.812	-0.907	50.714	-0.067	-0.067	0.000	0.000	0.000	0.000
241	A	243	GLY	0	-0.080	-0.051	50.551	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.797	-0.868	51.735	-0.068	-0.068	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.024	0.000	47.966	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.016	-0.006	47.637	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.025	-0.005	48.564	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.939	0.979	50.691	0.084	0.084	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.006	0.003	46.227	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.052	-0.028	48.278	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.028	0.006	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.794	-0.896	49.127	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.034	-0.011	43.512	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	VAL	0	-0.055	-0.038	48.287	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.973	-0.993	51.349	-0.076	-0.076	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.025	-0.004	47.960	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.079	-0.041	48.318	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.002	-0.004	46.920	0.003	0.003	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.865	0.930	45.355	0.114	0.114	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.029	0.032	49.327	0.004	0.004	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.010	-0.005	49.337	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.002	0.002	47.133	0.004	0.004	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.974	0.995	50.521	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)