FMO DATABASE

FMODB ID: Z6G9N

Calculation Name: 4XXD-A-Xray372

Preferred Name: Beta amyloid A4 protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4XXD

Chain ID: A

ChEMBL ID: CHEMBL2487

UniProt ID: P05067

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:

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2223085.567119
FMO2-HF: Nuclear repulsion	2139267.894716
FMO2-HF: Total energy	-83817.672403
FMO2-MP2: Total energy	-84063.148167

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:1:ASP)

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

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.
-75.918	-69.39	0.839	-3.151	-4.215	0.027

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.962

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	3	VAL	0	0.024	0.032	3.137	-1.051	0.724	0.013	-0.707	-1.081	0.004
4	A	4	MET	0	-0.030	-0.006	5.357	-5.474	-5.369	-0.001	-0.005	-0.099	0.000
5	A	5	THR	0	-0.006	0.000	8.868	-0.572	-0.572	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.018	-0.016	11.581	0.231	0.231	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.047	0.000	14.760	-0.534	-0.534	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.046	0.023	18.303	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.060	0.021	15.543	0.299	0.299	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.034	-0.011	19.494	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.020	-0.010	23.213	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.031	0.039	25.426	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.028	-0.020	28.802	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.003	0.013	31.225	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.043	0.011	34.258	0.137	0.137	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.066	-0.044	35.527	-0.208	-0.208	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.020	0.000	33.823	0.055	0.055	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.043	0.033	30.845	0.215	0.215	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.009	0.004	26.491	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.043	-0.036	24.334	0.080	0.080	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.022	0.004	18.523	0.061	0.061	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.012	0.000	18.234	0.463	0.463	0.000	0.000	0.000	0.000
23	A	23	CYS	0	0.008	-0.024	12.708	0.945	0.945	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.902	0.957	12.627	-19.638	-19.638	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.036	0.006	9.780	2.593	2.593	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.021	0.007	5.390	-1.350	-1.350	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.000	0.005	5.597	1.512	1.526	-0.001	-0.003	-0.010	0.000
28	A	27	SER	0	-0.004	0.001	9.508	-0.789	-0.789	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.044	0.008	8.857	1.900	1.900	0.000	0.000	0.000	0.000
30	A	27	ILE	0	-0.024	-0.002	11.982	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	27	TYR	0	0.031	0.028	12.487	0.158	0.158	0.000	0.000	0.000	0.000
32	A	27	SER	0	0.008	-0.014	15.374	-0.706	-0.706	0.000	0.000	0.000	0.000
33	A	28	ASP	-1	-0.795	-0.881	18.236	15.733	15.733	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.001	0.008	19.308	-0.730	-0.730	0.000	0.000	0.000	0.000
35	A	30	ASN	0	-0.099	-0.046	18.785	-0.429	-0.429	0.000	0.000	0.000	0.000
36	A	31	ALA	0	0.033	0.017	15.330	0.919	0.919	0.000	0.000	0.000	0.000
37	A	32	TYR	0	-0.114	-0.077	13.058	-0.877	-0.877	0.000	0.000	0.000	0.000
38	A	33	LEU	0	-0.019	-0.009	12.732	1.678	1.678	0.000	0.000	0.000	0.000
39	A	34	HIS	1	0.786	0.876	13.725	-22.746	-22.746	0.000	0.000	0.000	0.000
40	A	35	TRP	0	0.048	0.017	15.782	1.067	1.067	0.000	0.000	0.000	0.000
41	A	36	PHE	0	-0.030	0.015	15.201	0.031	0.031	0.000	0.000	0.000	0.000
42	A	37	LEU	0	0.020	0.014	18.669	0.148	0.148	0.000	0.000	0.000	0.000
43	A	38	GLN	0	-0.004	0.006	18.709	0.480	0.480	0.000	0.000	0.000	0.000
44	A	39	LYS	1	0.937	0.994	21.618	-11.136	-11.136	0.000	0.000	0.000	0.000
45	A	40	PRO	0	0.060	0.007	24.392	0.363	0.363	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.004	0.003	25.458	-0.313	-0.313	0.000	0.000	0.000	0.000
47	A	42	GLN	0	-0.050	-0.011	24.720	0.031	0.031	0.000	0.000	0.000	0.000
48	A	43	SER	0	0.028	0.003	21.444	0.591	0.591	0.000	0.000	0.000	0.000
49	A	44	PRO	0	0.000	-0.001	17.108	-0.520	-0.520	0.000	0.000	0.000	0.000
50	A	45	ARG	1	0.950	0.977	19.985	-12.048	-12.048	0.000	0.000	0.000	0.000
51	A	46	LEU	0	-0.018	0.007	18.290	0.306	0.306	0.000	0.000	0.000	0.000
52	A	47	LEU	0	0.000	0.000	20.908	-0.753	-0.753	0.000	0.000	0.000	0.000
53	A	48	ILE	0	0.031	0.008	20.776	-0.583	-0.583	0.000	0.000	0.000	0.000
54	A	49	TYR	0	0.039	-0.007	19.259	1.058	1.058	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.940	0.982	18.071	-14.683	-14.683	0.000	0.000	0.000	0.000
56	A	51	VAL	0	0.041	0.044	17.409	-0.731	-0.731	0.000	0.000	0.000	0.000
57	A	52	SER	0	0.014	-0.005	19.649	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.047	-0.002	22.948	-0.920	-0.920	0.000	0.000	0.000	0.000
59	A	54	ARG	1	1.002	1.008	23.720	-9.943	-9.943	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.019	-0.004	23.787	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	56	SER	0	-0.017	-0.014	25.878	-0.541	-0.541	0.000	0.000	0.000	0.000
62	A	57	GLY	0	0.008	0.003	28.453	0.207	0.207	0.000	0.000	0.000	0.000
63	A	58	VAL	0	-0.085	-0.017	25.403	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	59	PRO	0	0.001	-0.007	28.714	-0.142	-0.142	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.916	-0.957	29.899	9.675	9.675	0.000	0.000	0.000	0.000
66	A	61	ARG	1	0.807	0.903	30.385	-9.888	-9.888	0.000	0.000	0.000	0.000
67	A	62	PHE	0	-0.016	0.000	25.519	0.204	0.204	0.000	0.000	0.000	0.000
68	A	63	SER	0	0.015	0.007	26.308	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.023	0.022	22.548	0.380	0.380	0.000	0.000	0.000	0.000
70	A	65	SER	0	-0.061	-0.040	22.149	-0.704	-0.704	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.060	0.025	19.589	0.583	0.583	0.000	0.000	0.000	0.000
72	A	67	SER	0	-0.009	-0.004	18.596	-0.483	-0.483	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.008	0.010	15.717	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.005	0.007	12.223	0.741	0.741	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.810	-0.900	14.053	17.755	17.755	0.000	0.000	0.000	0.000
76	A	71	PHE	0	-0.012	-0.026	13.581	-0.614	-0.614	0.000	0.000	0.000	0.000
77	A	72	THR	0	-0.066	-0.035	17.955	-0.340	-0.340	0.000	0.000	0.000	0.000
78	A	73	LEU	0	0.011	0.023	20.525	-0.148	-0.148	0.000	0.000	0.000	0.000
79	A	74	LYS	1	0.958	0.969	22.027	-11.942	-11.942	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.007	0.004	24.944	0.019	0.019	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.015	-0.016	28.336	-0.256	-0.256	0.000	0.000	0.000	0.000
82	A	77	ARG	1	0.966	0.982	32.024	-8.781	-8.781	0.000	0.000	0.000	0.000
83	A	78	VAL	0	-0.009	0.004	29.450	0.128	0.128	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.903	-0.958	32.151	8.672	8.672	0.000	0.000	0.000	0.000
85	A	80	ALA	0	0.046	0.008	32.292	0.268	0.268	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.953	-0.977	31.732	9.697	9.697	0.000	0.000	0.000	0.000
87	A	82	ASP	-1	-0.804	-0.891	28.257	10.958	10.958	0.000	0.000	0.000	0.000
88	A	83	VAL	0	-0.010	0.019	26.961	0.555	0.555	0.000	0.000	0.000	0.000
89	A	84	GLY	0	0.016	-0.014	24.601	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	85	VAL	0	-0.040	-0.018	18.296	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	86	TYR	0	-0.019	-0.019	19.559	0.300	0.300	0.000	0.000	0.000	0.000
92	A	87	TYR	0	0.020	0.004	13.566	0.536	0.536	0.000	0.000	0.000	0.000
93	A	88	CYS	0	-0.069	0.002	12.894	-0.167	-0.167	0.000	0.000	0.000	0.000
94	A	89	SER	0	0.045	-0.038	10.922	1.145	1.145	0.000	0.000	0.000	0.000
95	A	90	GLN	0	0.067	0.063	6.370	-5.895	-5.895	0.000	0.000	0.000	0.000
96	A	91	SER	0	0.018	0.013	9.518	1.642	1.642	0.000	0.000	0.000	0.000
97	A	92	THR	0	-0.045	-0.027	9.620	-1.801	-1.801	0.000	0.000	0.000	0.000
98	A	93	HIS	0	-0.037	-0.031	5.763	-0.877	-0.877	0.000	0.000	0.000	0.000
99	A	94	VAL	0	-0.020	0.013	6.992	0.103	0.103	0.000	0.000	0.000	0.000
100	A	95	PRO	0	0.029	0.012	2.774	-6.854	-3.260	0.779	-1.949	-2.424	0.020
101	A	96	TRP	0	-0.028	-0.019	5.688	0.654	0.648	-0.001	-0.001	0.008	0.000
102	A	97	THR	0	-0.043	-0.035	3.378	-2.937	-1.891	0.050	-0.486	-0.609	0.003
103	A	98	PHE	0	0.014	-0.021	6.489	-5.776	-5.776	0.000	0.000	0.000	0.000
104	A	99	GLY	0	0.024	0.023	8.518	2.246	2.246	0.000	0.000	0.000	0.000
105	A	100	GLN	0	0.033	-0.004	11.064	0.505	0.505	0.000	0.000	0.000	0.000
106	A	101	GLY	0	0.006	0.026	12.852	-0.702	-0.702	0.000	0.000	0.000	0.000
107	A	102	THR	0	-0.054	-0.039	16.079	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	103	LYS	1	0.955	0.981	19.400	-12.476	-12.476	0.000	0.000	0.000	0.000
109	A	104	VAL	0	0.007	0.018	22.576	-0.221	-0.221	0.000	0.000	0.000	0.000
110	A	105	GLU	-1	-0.885	-0.947	25.523	10.142	10.142	0.000	0.000	0.000	0.000
111	A	106	ILE	0	0.020	0.001	28.911	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	107	LYS	1	0.932	0.971	32.477	-8.710	-8.710	0.000	0.000	0.000	0.000
113	A	108	ARG	1	0.877	0.933	34.448	-8.128	-8.128	0.000	0.000	0.000	0.000
114	A	109	THR	0	-0.021	-0.019	38.028	0.008	0.008	0.000	0.000	0.000	0.000
115	A	110	VAL	0	0.032	0.015	40.955	0.114	0.114	0.000	0.000	0.000	0.000
116	A	111	ALA	0	-0.024	-0.008	41.683	-0.176	-0.176	0.000	0.000	0.000	0.000
117	A	112	ALA	0	0.033	0.009	42.608	0.148	0.148	0.000	0.000	0.000	0.000
118	A	113	PRO	0	-0.009	0.011	42.446	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	114	SER	0	-0.030	-0.010	44.353	-0.231	-0.231	0.000	0.000	0.000	0.000
120	A	115	VAL	0	-0.006	-0.009	45.576	0.125	0.125	0.000	0.000	0.000	0.000
121	A	116	PHE	0	-0.014	-0.015	46.716	-0.199	-0.199	0.000	0.000	0.000	0.000
122	A	117	ILE	0	-0.003	0.006	47.039	0.156	0.156	0.000	0.000	0.000	0.000
123	A	118	PHE	0	-0.018	-0.011	45.968	-0.114	-0.114	0.000	0.000	0.000	0.000
124	A	119	PRO	0	0.007	0.004	49.075	0.102	0.102	0.000	0.000	0.000	0.000
125	A	120	PRO	0	-0.021	-0.006	49.471	0.055	0.055	0.000	0.000	0.000	0.000
126	A	121	SER	0	0.051	0.031	50.099	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	122	ASP	-1	-0.869	-0.944	51.971	5.680	5.680	0.000	0.000	0.000	0.000
128	A	123	GLU	-1	-0.958	-0.996	51.746	6.080	6.080	0.000	0.000	0.000	0.000
129	A	124	GLN	0	-0.008	-0.014	45.719	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	125	LEU	0	0.038	0.026	50.453	0.034	0.034	0.000	0.000	0.000	0.000
131	A	126	LYS	1	0.947	0.987	51.288	-6.249	-6.249	0.000	0.000	0.000	0.000
132	A	127	SER	0	-0.133	-0.084	49.091	0.012	0.012	0.000	0.000	0.000	0.000
133	A	128	GLY	0	0.034	0.017	50.077	0.079	0.079	0.000	0.000	0.000	0.000
134	A	129	THR	0	-0.061	-0.036	45.311	0.091	0.091	0.000	0.000	0.000	0.000
135	A	130	ALA	0	0.008	0.011	48.329	-0.084	-0.084	0.000	0.000	0.000	0.000
136	A	131	SER	0	-0.016	0.004	43.935	0.097	0.097	0.000	0.000	0.000	0.000
137	A	132	VAL	0	0.013	0.017	46.072	-0.101	-0.101	0.000	0.000	0.000	0.000
138	A	133	VAL	0	0.008	0.016	42.617	0.160	0.160	0.000	0.000	0.000	0.000
139	A	134	CYS	0	-0.038	-0.031	43.469	-0.169	-0.169	0.000	0.000	0.000	0.000
140	A	135	LEU	0	-0.014	-0.008	41.607	0.210	0.210	0.000	0.000	0.000	0.000
141	A	136	LEU	0	0.015	0.010	40.522	-0.198	-0.198	0.000	0.000	0.000	0.000
142	A	137	ASN	0	0.020	-0.018	40.832	0.354	0.354	0.000	0.000	0.000	0.000
143	A	138	ASN	0	0.041	0.015	40.414	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	139	PHE	0	-0.028	0.007	37.384	-0.148	-0.148	0.000	0.000	0.000	0.000
145	A	140	TYR	0	-0.039	-0.029	32.967	0.159	0.159	0.000	0.000	0.000	0.000
146	A	141	PRO	0	0.000	-0.003	35.328	-0.249	-0.249	0.000	0.000	0.000	0.000
147	A	142	ARG	1	1.021	1.002	30.407	-10.366	-10.366	0.000	0.000	0.000	0.000
148	A	143	GLU	-1	-0.951	-0.973	31.955	9.485	9.485	0.000	0.000	0.000	0.000
149	A	144	ALA	0	0.020	0.002	35.601	-0.257	-0.257	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.874	0.947	36.683	-8.283	-8.283	0.000	0.000	0.000	0.000
151	A	146	VAL	0	0.088	0.043	40.093	-0.192	-0.192	0.000	0.000	0.000	0.000
152	A	147	GLN	0	-0.037	-0.024	41.928	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	148	TRP	0	0.038	0.033	42.575	-0.228	-0.228	0.000	0.000	0.000	0.000
154	A	149	LYS	1	0.883	0.938	46.536	-6.353	-6.353	0.000	0.000	0.000	0.000
155	A	150	VAL	0	0.011	0.010	49.744	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	151	ASP	-1	-0.810	-0.918	52.374	5.560	5.560	0.000	0.000	0.000	0.000
157	A	152	ASN	0	-0.054	-0.035	54.073	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	153	ALA	0	0.026	0.028	52.231	0.060	0.060	0.000	0.000	0.000	0.000
159	A	154	LEU	0	-0.011	-0.017	45.285	0.055	0.055	0.000	0.000	0.000	0.000
160	A	155	GLN	0	-0.023	0.006	45.579	0.038	0.038	0.000	0.000	0.000	0.000
161	A	156	SER	0	-0.013	-0.022	42.123	0.088	0.088	0.000	0.000	0.000	0.000
162	A	157	GLY	0	0.008	0.003	39.250	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	158	ASN	0	0.019	0.010	40.214	0.169	0.169	0.000	0.000	0.000	0.000
164	A	159	SER	0	-0.015	-0.009	40.141	-0.097	-0.097	0.000	0.000	0.000	0.000
165	A	160	GLN	0	-0.008	0.008	34.331	0.048	0.048	0.000	0.000	0.000	0.000
166	A	161	GLU	-1	-0.937	-0.977	34.783	8.538	8.538	0.000	0.000	0.000	0.000
167	A	162	SER	0	-0.030	-0.012	33.243	0.416	0.416	0.000	0.000	0.000	0.000
168	A	163	VAL	0	-0.008	-0.016	32.023	-0.261	-0.261	0.000	0.000	0.000	0.000
169	A	164	THR	0	0.012	0.017	31.749	0.230	0.230	0.000	0.000	0.000	0.000
170	A	165	GLU	-1	-0.955	-0.992	26.502	11.876	11.876	0.000	0.000	0.000	0.000
171	A	166	GLN	0	0.005	0.020	30.164	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	167	ASP	-1	-0.808	-0.892	31.809	8.816	8.816	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.044	-0.049	32.133	0.164	0.164	0.000	0.000	0.000	0.000
174	A	169	LYS	1	0.878	0.948	34.355	-8.687	-8.687	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.835	-0.914	38.170	7.888	7.888	0.000	0.000	0.000	0.000
176	A	171	SER	0	-0.062	-0.035	34.917	-0.111	-0.111	0.000	0.000	0.000	0.000
177	A	172	THR	0	-0.071	-0.023	35.989	0.138	0.138	0.000	0.000	0.000	0.000
178	A	173	TYR	0	-0.017	-0.019	31.036	0.392	0.392	0.000	0.000	0.000	0.000
179	A	174	SER	0	0.054	0.023	36.002	-0.381	-0.381	0.000	0.000	0.000	0.000
180	A	175	LEU	0	-0.051	-0.013	35.915	0.260	0.260	0.000	0.000	0.000	0.000
181	A	176	SER	0	0.010	0.004	37.432	-0.316	-0.316	0.000	0.000	0.000	0.000
182	A	177	SER	0	0.060	0.035	37.880	0.196	0.196	0.000	0.000	0.000	0.000
183	A	178	THR	0	0.004	-0.008	39.813	-0.256	-0.256	0.000	0.000	0.000	0.000
184	A	179	LEU	0	-0.014	-0.003	41.207	0.137	0.137	0.000	0.000	0.000	0.000
185	A	180	THR	0	-0.007	-0.010	41.687	-0.089	-0.089	0.000	0.000	0.000	0.000
186	A	181	LEU	0	0.002	0.000	44.191	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	182	SER	0	0.055	0.035	47.481	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	183	LYS	1	0.952	0.979	49.474	-5.787	-5.787	0.000	0.000	0.000	0.000
189	A	184	ALA	0	0.014	0.002	52.808	-0.094	-0.094	0.000	0.000	0.000	0.000
190	A	185	ASP	-1	-0.879	-0.934	50.492	6.217	6.217	0.000	0.000	0.000	0.000
191	A	186	TYR	0	-0.016	-0.009	51.407	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	187	GLU	-1	-0.826	-0.926	53.153	5.549	5.549	0.000	0.000	0.000	0.000
193	A	188	LYS	1	0.916	0.969	56.158	-5.599	-5.599	0.000	0.000	0.000	0.000
194	A	189	HIS	1	0.850	0.939	53.575	-5.965	-5.965	0.000	0.000	0.000	0.000
195	A	190	LYS	1	0.952	1.003	57.129	-5.163	-5.163	0.000	0.000	0.000	0.000
196	A	191	VAL	0	0.003	-0.002	55.186	0.028	0.028	0.000	0.000	0.000	0.000
197	A	192	TYR	0	0.013	-0.010	50.775	0.139	0.139	0.000	0.000	0.000	0.000
198	A	193	ALA	0	-0.003	-0.011	51.233	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	194	CYS	0	-0.009	0.022	46.065	0.102	0.102	0.000	0.000	0.000	0.000
200	A	195	GLU	-1	-0.908	-0.960	47.371	6.332	6.332	0.000	0.000	0.000	0.000
201	A	196	VAL	0	0.016	-0.007	43.624	0.203	0.203	0.000	0.000	0.000	0.000
202	A	197	THR	0	-0.014	-0.008	43.199	-0.173	-0.173	0.000	0.000	0.000	0.000
203	A	198	HIS	0	0.023	0.004	39.411	0.017	0.017	0.000	0.000	0.000	0.000
204	A	199	GLN	0	0.015	0.002	38.707	-0.222	-0.222	0.000	0.000	0.000	0.000
205	A	200	GLY	0	0.013	0.000	42.763	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	201	LEU	0	-0.067	-0.021	44.909	-0.142	-0.142	0.000	0.000	0.000	0.000
207	A	202	SER	0	0.003	0.004	47.550	0.059	0.059	0.000	0.000	0.000	0.000
208	A	203	SER	0	0.010	0.004	50.225	-0.079	-0.079	0.000	0.000	0.000	0.000
209	A	204	PRO	0	-0.002	-0.001	48.100	0.057	0.057	0.000	0.000	0.000	0.000
210	A	205	VAL	0	-0.009	0.009	48.427	-0.159	-0.159	0.000	0.000	0.000	0.000
211	A	206	THR	0	0.028	0.011	49.037	0.143	0.143	0.000	0.000	0.000	0.000
212	A	207	LYS	1	0.880	0.953	50.079	-6.267	-6.267	0.000	0.000	0.000	0.000
213	A	208	SER	0	0.004	-0.016	51.374	0.052	0.052	0.000	0.000	0.000	0.000
214	A	209	PHE	0	0.026	0.023	51.019	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	210	ASN	0	-0.037	-0.022	55.928	0.064	0.064	0.000	0.000	0.000	0.000
216	A	211	ARG	1	0.824	0.904	56.118	-5.496	-5.496	0.000	0.000	0.000	0.000
217	A	212	GLY	0	0.003	-0.018	57.752	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	213	GLU	-1	-0.902	-0.927	58.622	5.182	5.182	0.000	0.000	0.000	0.000

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