FMO DATABASE

FMODB ID: VQ6Y1

Calculation Name: 1WDZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WDZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UQB8

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:

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2291492.397827
FMO2-HF: Nuclear repulsion	2198067.963499
FMO2-HF: Total energy	-93424.434328
FMO2-MP2: Total energy	-93695.168561

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
0.718	2.969	-0.007	-0.815	-1.429	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.012

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	SER	0	-0.007	-0.020	3.810	1.072	2.439	-0.012	-0.608	-0.748	0.002
4	A	5	ARG	1	1.039	0.993	4.734	1.146	1.223	-0.001	-0.006	-0.070	0.000
5	A	6	SER	0	0.017	0.006	7.062	0.338	0.338	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.901	-0.936	4.133	2.674	2.990	0.006	-0.099	-0.222	0.000
7	A	8	GLU	-1	-0.951	-0.981	4.065	-1.304	-0.813	0.000	-0.102	-0.389	0.000
8	A	9	MET	0	-0.030	-0.023	6.081	-0.253	-0.253	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.058	0.072	8.950	-0.244	-0.244	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.962	0.982	6.313	-2.002	-2.002	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.001	0.006	9.299	-0.180	-0.180	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.015	0.013	11.661	-0.118	-0.118	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.904	-0.964	11.516	0.801	0.801	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.019	-0.016	12.048	-0.112	-0.112	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.026	0.042	14.480	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.010	-0.017	17.174	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.904	0.957	16.753	-0.352	-0.352	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.042	0.023	17.542	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.053	-0.021	20.070	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.077	-0.042	21.422	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.886	-0.954	20.272	0.253	0.253	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.002	-0.001	20.528	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.030	-0.001	24.312	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.038	-0.014	26.211	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.039	-0.003	26.782	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.021	0.002	27.997	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.004	0.014	30.221	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.914	0.957	31.963	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.011	0.007	33.475	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.003	0.009	34.228	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.031	0.013	35.876	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.017	-0.007	37.986	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.031	-0.020	38.344	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.035	0.017	40.050	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.964	0.971	41.757	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.019	-0.008	43.731	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.011	0.003	44.276	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.880	-0.961	45.879	0.032	0.032	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.898	0.945	47.035	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.005	0.012	49.444	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.015	0.007	48.598	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.037	0.020	51.986	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.029	-0.018	53.811	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.035	-0.023	54.945	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.006	0.008	56.392	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.072	-0.032	58.220	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.007	-0.002	60.157	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.009	0.001	60.507	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.970	0.982	62.479	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.077	0.044	65.266	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.031	-0.011	64.756	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.006	-0.014	66.525	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.899	-0.951	68.175	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.047	-0.015	70.504	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.015	-0.001	68.490	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.036	0.019	71.798	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.969	1.006	74.246	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.060	-0.035	74.913	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.040	0.009	76.253	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.964	-0.999	77.657	0.009	0.009	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.024	-0.016	79.989	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.004	0.014	80.258	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.006	0.022	81.284	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.976	-0.977	83.631	0.008	0.008	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.075	-0.042	85.072	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.019	-0.030	86.997	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.007	-0.012	88.554	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.012	-0.008	83.162	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.932	0.966	82.854	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.847	-0.907	82.043	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.022	-0.018	78.203	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.005	-0.001	77.864	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.875	-0.941	77.604	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.036	-0.017	73.480	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.020	-0.006	73.213	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.052	0.027	72.485	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.030	-0.016	71.609	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.045	0.005	68.867	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.030	0.012	67.792	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.793	-0.901	67.729	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.061	-0.029	64.136	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.001	-0.001	62.077	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.876	0.935	62.852	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.074	-0.045	62.848	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.000	0.000	58.425	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.029	0.007	58.395	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.033	0.008	58.282	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.054	-0.029	56.001	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.010	0.012	52.802	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.841	-0.927	53.307	0.021	0.021	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.975	-0.980	53.416	0.018	0.018	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.028	-0.001	48.428	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.021	0.014	48.767	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.973	0.986	48.926	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.013	0.012	46.810	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.033	-0.023	42.207	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.011	0.012	44.236	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.048	-0.059	44.791	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.946	-0.978	43.143	0.022	0.022	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.018	-0.014	37.930	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.015	0.009	39.787	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.061	0.032	40.357	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.057	-0.026	39.036	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.032	-0.032	34.508	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.911	-0.951	35.963	0.057	0.057	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.000	0.004	37.247	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.868	0.950	33.620	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.007	-0.003	31.528	0.007	0.007	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.990	-0.976	32.682	0.076	0.076	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.023	-0.019	33.488	0.007	0.007	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.741	-0.839	28.680	0.115	0.115	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.044	0.011	26.841	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.959	1.005	26.768	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.008	-0.005	28.150	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.003	0.007	23.610	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.002	0.001	23.389	0.027	0.027	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.044	-0.018	23.712	0.017	0.017	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.003	-0.004	23.676	0.010	0.010	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.019	0.016	16.986	0.012	0.012	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.987	1.000	19.725	-0.211	-0.211	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.891	0.957	21.090	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.034	-0.014	13.236	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.042	-0.050	15.481	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.071	-0.044	17.347	0.023	0.023	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.833	-0.899	19.732	0.144	0.144	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.003	-0.019	12.311	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.967	1.010	15.479	-0.379	-0.379	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.040	-0.007	16.596	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.921	0.959	17.460	-0.116	-0.116	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.036	0.028	14.627	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.823	-0.911	15.346	0.276	0.276	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.105	-0.058	17.503	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.016	0.008	14.030	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.838	-0.910	13.615	0.136	0.136	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.911	0.945	16.456	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	137	CYM	-1	-0.735	-0.759	20.000	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.038	0.000	13.937	0.013	0.013	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.061	-0.021	18.479	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-1.019	-1.032	19.562	0.008	0.008	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.087	0.061	20.250	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.982	0.998	17.294	0.079	0.079	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.867	0.917	21.193	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.023	0.015	24.119	0.006	0.006	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.992	0.990	21.416	0.158	0.158	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.884	0.962	23.515	0.017	0.017	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.893	0.948	26.307	0.021	0.021	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.052	-0.010	28.456	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.010	-0.001	30.225	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.037	0.011	31.728	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.033	-0.020	32.890	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.959	0.976	36.126	0.047	0.047	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.017	0.027	31.072	0.010	0.010	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.024	0.008	35.164	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	GLN	0	0.119	0.045	35.451	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.961	0.995	35.092	0.017	0.017	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.019	-0.008	27.838	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.066	0.013	30.893	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.870	-0.927	30.613	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.848	0.928	29.163	0.024	0.024	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.916	-0.968	25.144	-0.121	-0.121	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.033	0.003	25.986	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	163	GLN	0	0.025	0.025	27.297	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.014	-0.018	23.365	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.043	-0.008	22.261	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.897	-0.937	22.587	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.009	-0.004	23.879	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.048	-0.037	17.811	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.009	-0.010	19.339	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.011	0.001	20.004	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.745	0.782	19.427	0.008	0.008	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.010	-0.008	14.854	0.035	0.035	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.035	0.020	15.864	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.965	-0.991	17.942	0.015	0.015	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.034	-0.014	13.201	0.036	0.036	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.893	-0.944	12.225	-0.319	-0.319	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.004	-0.012	14.434	0.022	0.022	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.046	-0.046	16.917	0.026	0.026	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.009	0.001	11.273	0.023	0.023	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.048	-0.037	14.533	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-1.004	-0.998	15.272	0.035	0.035	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.031	0.013	17.418	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	TYR	0	0.008	0.009	13.980	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.987	0.994	16.194	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.026	0.018	19.215	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.009	0.005	17.560	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.026	0.003	16.736	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.036	-0.013	20.273	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.883	-0.940	22.456	0.106	0.106	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.959	-0.976	19.759	0.093	0.093	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.966	0.981	23.185	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.862	0.913	25.123	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.775	0.865	26.067	-0.110	-0.110	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.049	0.021	23.670	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.049	-0.026	28.805	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.006	0.007	30.945	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.005	0.002	31.815	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.014	0.005	31.854	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.880	-0.937	34.744	0.023	0.023	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.945	0.984	37.196	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	201	GLN	0	0.011	0.014	37.263	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.042	-0.027	37.975	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.011	0.006	40.720	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.047	0.019	42.600	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.006	0.002	42.547	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.935	0.961	44.499	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.014	-0.017	46.620	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.007	0.004	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.015	0.001	48.504	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.000	0.002	50.164	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.027	0.017	51.838	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.014	-0.019	49.639	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.068	-0.031	53.941	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.977	0.997	55.714	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.025	0.006	57.382	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.956	0.973	56.599	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.950	-0.972	59.498	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.025	-0.012	62.037	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.014	0.009	60.969	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.027	-0.014	62.750	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.020	-0.002	64.700	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.915	0.963	67.414	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.018	0.029	65.298	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.004	-0.016	67.820	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.056	0.029	70.926	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	TRP	0	-0.003	-0.009	67.321	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.039	-0.027	69.394	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.023	-0.011	73.319	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.021	0.016	76.645	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.058	-0.026	74.098	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.974	-0.977	77.375	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.093	-0.031	79.119	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:2:SER)