FMO DATABASE

FMODB ID: QY45Y

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	OptAll
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	-2233624.559055
FMO2-HF: Nuclear repulsion	2149805.02929
FMO2-HF: Total energy	-83819.529765
FMO2-MP2: Total energy	-84065.296047

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.
-102.035	-94.516	3.372	-4.438	-6.451	0.046

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 : -0.846 / q_NPA : -0.946

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	0.015	0.013	3.131	-4.195	-1.645	0.029	-1.090	-1.488	0.004
4	A	4	MET	0	-0.038	-0.005	5.142	-9.207	-9.089	-0.001	-0.013	-0.104	0.000
5	A	5	THR	0	-0.006	-0.012	8.170	-0.677	-0.677	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.003	-0.026	11.226	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.019	0.007	14.083	-0.547	-0.547	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.056	0.026	17.614	-0.171	-0.171	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.054	0.018	15.069	0.559	0.559	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.035	-0.010	18.696	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.009	0.001	22.306	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.014	0.024	24.770	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.004	-0.011	28.028	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.008	0.003	30.397	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.036	0.011	33.481	0.125	0.125	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.031	-0.015	34.638	-0.226	-0.226	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.030	-0.005	32.922	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.042	0.030	30.349	0.206	0.206	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.008	0.000	26.184	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.066	-0.052	23.907	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.001	0.019	17.901	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.006	0.015	18.266	0.325	0.325	0.000	0.000	0.000	0.000
23	A	23	CYS	0	0.036	0.021	12.100	1.154	1.154	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.838	0.909	12.474	-21.747	-21.747	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.013	-0.011	9.623	3.553	3.553	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.023	0.001	5.808	-2.320	-2.320	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.017	0.017	5.428	-0.439	-0.439	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.018	0.010	9.805	-0.189	-0.189	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.031	0.020	8.983	2.024	2.024	0.000	0.000	0.000	0.000
30	A	27	ILE	0	-0.042	-0.004	12.331	-0.461	-0.461	0.000	0.000	0.000	0.000
31	A	27	TYR	0	0.031	0.021	13.400	0.316	0.316	0.000	0.000	0.000	0.000
32	A	27	SER	0	0.016	-0.006	15.781	-0.745	-0.745	0.000	0.000	0.000	0.000
33	A	28	ASP	-1	-0.772	-0.859	18.526	16.058	16.058	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.006	0.010	19.875	-0.719	-0.719	0.000	0.000	0.000	0.000
35	A	30	ASN	0	-0.090	-0.054	18.869	-0.337	-0.337	0.000	0.000	0.000	0.000
36	A	31	ALA	0	0.029	0.015	15.646	0.897	0.897	0.000	0.000	0.000	0.000
37	A	32	TYR	0	-0.070	-0.059	12.925	-0.966	-0.966	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.005	0.011	12.168	2.176	2.176	0.000	0.000	0.000	0.000
39	A	34	HIS	1	0.796	0.874	12.350	-25.752	-25.752	0.000	0.000	0.000	0.000
40	A	35	TRP	0	0.042	0.016	14.638	1.486	1.486	0.000	0.000	0.000	0.000
41	A	36	PHE	0	0.023	0.004	14.816	-0.779	-0.779	0.000	0.000	0.000	0.000
42	A	37	LEU	0	0.014	0.010	17.924	0.165	0.165	0.000	0.000	0.000	0.000
43	A	38	GLN	0	-0.021	-0.008	18.148	0.530	0.530	0.000	0.000	0.000	0.000
44	A	39	LYS	1	0.869	0.944	20.729	-11.558	-11.558	0.000	0.000	0.000	0.000
45	A	40	PRO	0	0.053	0.005	23.697	0.352	0.352	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.003	0.002	25.063	-0.273	-0.273	0.000	0.000	0.000	0.000
47	A	42	GLN	0	-0.006	0.022	24.004	-0.298	-0.298	0.000	0.000	0.000	0.000
48	A	43	SER	0	0.059	0.020	20.667	0.478	0.478	0.000	0.000	0.000	0.000
49	A	44	PRO	0	-0.010	-0.004	16.411	-0.598	-0.598	0.000	0.000	0.000	0.000
50	A	45	ARG	1	0.874	0.940	19.332	-12.562	-12.562	0.000	0.000	0.000	0.000
51	A	46	LEU	0	-0.003	0.005	17.762	0.427	0.427	0.000	0.000	0.000	0.000
52	A	47	LEU	0	-0.014	-0.004	19.958	-0.832	-0.832	0.000	0.000	0.000	0.000
53	A	48	ILE	0	-0.012	-0.009	19.581	-0.705	-0.705	0.000	0.000	0.000	0.000
54	A	49	TYR	0	0.033	0.012	18.221	1.301	1.301	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.905	0.980	17.393	-15.198	-15.198	0.000	0.000	0.000	0.000
56	A	51	VAL	0	0.027	0.034	17.141	-1.107	-1.107	0.000	0.000	0.000	0.000
57	A	52	SER	0	-0.014	-0.014	19.033	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.051	-0.019	22.120	-1.080	-1.080	0.000	0.000	0.000	0.000
59	A	54	ARG	1	0.968	0.987	22.530	-10.395	-10.395	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.009	-0.007	22.673	-0.254	-0.254	0.000	0.000	0.000	0.000
61	A	56	SER	0	0.019	-0.002	24.729	-0.604	-0.604	0.000	0.000	0.000	0.000
62	A	57	GLY	0	0.002	-0.001	27.546	0.237	0.237	0.000	0.000	0.000	0.000
63	A	58	VAL	0	-0.057	-0.005	24.732	-0.148	-0.148	0.000	0.000	0.000	0.000
64	A	59	PRO	0	0.003	-0.005	28.085	-0.168	-0.168	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.871	-0.941	29.092	10.133	10.133	0.000	0.000	0.000	0.000
66	A	61	ARG	1	0.739	0.848	29.141	-10.405	-10.405	0.000	0.000	0.000	0.000
67	A	62	PHE	0	-0.013	0.004	24.839	0.239	0.239	0.000	0.000	0.000	0.000
68	A	63	SER	0	0.024	0.008	25.462	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.041	0.024	21.713	0.459	0.459	0.000	0.000	0.000	0.000
70	A	65	SER	0	-0.051	-0.037	21.209	-0.976	-0.976	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.055	0.022	19.108	0.688	0.688	0.000	0.000	0.000	0.000
72	A	67	SER	0	-0.007	0.002	18.924	-0.698	-0.698	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.030	0.019	15.885	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	69	THR	0	0.006	-0.028	12.243	1.495	1.495	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.791	-0.838	14.043	19.935	19.935	0.000	0.000	0.000	0.000
76	A	71	PHE	0	0.017	-0.009	13.862	-0.969	-0.969	0.000	0.000	0.000	0.000
77	A	72	THR	0	-0.074	-0.044	17.734	-0.252	-0.252	0.000	0.000	0.000	0.000
78	A	73	LEU	0	-0.005	0.019	19.488	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	74	LYS	1	0.914	0.943	20.973	-13.150	-13.150	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.008	0.001	23.684	0.045	0.045	0.000	0.000	0.000	0.000
81	A	76	SER	0	0.004	-0.011	27.369	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	77	ARG	1	0.859	0.917	30.935	-9.187	-9.187	0.000	0.000	0.000	0.000
83	A	78	VAL	0	0.001	0.021	28.488	0.204	0.204	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.819	-0.902	30.936	8.866	8.866	0.000	0.000	0.000	0.000
85	A	80	ALA	0	0.027	0.003	31.300	0.301	0.301	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.818	-0.901	30.508	10.735	10.735	0.000	0.000	0.000	0.000
87	A	82	ASP	-1	-0.775	-0.865	27.261	11.578	11.578	0.000	0.000	0.000	0.000
88	A	83	VAL	0	-0.001	0.015	25.976	0.585	0.585	0.000	0.000	0.000	0.000
89	A	84	GLY	0	0.012	-0.006	23.646	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	85	VAL	0	-0.032	-0.004	17.268	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	86	TYR	0	0.010	-0.005	18.496	0.284	0.284	0.000	0.000	0.000	0.000
92	A	87	TYR	0	0.008	0.008	12.994	0.509	0.509	0.000	0.000	0.000	0.000
93	A	88	CYS	0	-0.076	-0.039	11.686	-0.394	-0.394	0.000	0.000	0.000	0.000
94	A	89	SER	0	0.006	-0.012	9.890	1.359	1.359	0.000	0.000	0.000	0.000
95	A	90	GLN	0	0.026	-0.001	5.456	-8.632	-8.632	0.000	0.000	0.000	0.000
96	A	91	SER	0	-0.021	-0.017	8.404	2.143	2.143	0.000	0.000	0.000	0.000
97	A	92	THR	0	-0.046	-0.028	9.679	-2.305	-2.305	0.000	0.000	0.000	0.000
98	A	93	HIS	0	-0.031	-0.020	6.259	-1.822	-1.822	0.000	0.000	0.000	0.000
99	A	94	VAL	0	-0.017	0.011	6.538	-0.738	-0.738	0.000	0.000	0.000	0.000
100	A	95	PRO	0	0.036	0.013	2.550	-7.238	-4.836	1.968	-1.735	-2.635	0.023
101	A	96	TRP	0	-0.021	-0.017	4.870	1.257	1.281	-0.001	-0.002	-0.021	0.000
102	A	97	THR	0	-0.030	-0.006	2.829	-8.691	-6.285	1.378	-1.598	-2.185	0.019
103	A	98	PHE	0	0.024	-0.021	5.601	-8.977	-8.958	-0.001	0.000	-0.018	0.000
104	A	99	GLY	0	0.011	0.015	7.232	3.498	3.498	0.000	0.000	0.000	0.000
105	A	100	GLN	0	0.019	0.002	9.903	0.595	0.595	0.000	0.000	0.000	0.000
106	A	101	GLY	0	0.002	0.020	11.695	-1.206	-1.206	0.000	0.000	0.000	0.000
107	A	102	THR	0	-0.047	-0.046	14.825	0.087	0.087	0.000	0.000	0.000	0.000
108	A	103	LYS	1	0.835	0.910	18.213	-13.050	-13.050	0.000	0.000	0.000	0.000
109	A	104	VAL	0	-0.006	-0.004	21.334	-0.178	-0.178	0.000	0.000	0.000	0.000
110	A	105	GLU	-1	-0.810	-0.885	24.500	10.561	10.561	0.000	0.000	0.000	0.000
111	A	106	ILE	0	0.020	0.009	27.912	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	107	LYS	1	0.909	0.966	31.395	-9.167	-9.167	0.000	0.000	0.000	0.000
113	A	108	ARG	1	0.828	0.901	33.252	-8.590	-8.590	0.000	0.000	0.000	0.000
114	A	109	THR	0	-0.019	-0.014	36.659	0.046	0.046	0.000	0.000	0.000	0.000
115	A	110	VAL	0	0.018	0.016	39.471	0.130	0.130	0.000	0.000	0.000	0.000
116	A	111	ALA	0	-0.023	-0.013	40.694	-0.173	-0.173	0.000	0.000	0.000	0.000
117	A	112	ALA	0	0.060	0.027	41.396	0.170	0.170	0.000	0.000	0.000	0.000
118	A	113	PRO	0	-0.015	0.005	41.364	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	114	SER	0	0.010	0.003	43.151	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	115	VAL	0	-0.022	-0.004	44.448	0.096	0.096	0.000	0.000	0.000	0.000
121	A	116	PHE	0	-0.004	-0.004	45.420	-0.232	-0.232	0.000	0.000	0.000	0.000
122	A	117	ILE	0	0.002	-0.011	46.073	0.154	0.154	0.000	0.000	0.000	0.000
123	A	118	PHE	0	-0.002	-0.003	45.182	-0.111	-0.111	0.000	0.000	0.000	0.000
124	A	119	PRO	0	0.018	0.010	48.127	0.119	0.119	0.000	0.000	0.000	0.000
125	A	120	PRO	0	-0.020	0.006	48.576	0.077	0.077	0.000	0.000	0.000	0.000
126	A	121	SER	0	0.000	-0.022	49.625	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	122	ASP	-1	-0.843	-0.931	51.608	5.773	5.773	0.000	0.000	0.000	0.000
128	A	123	GLU	-1	-0.857	-0.922	50.953	6.213	6.213	0.000	0.000	0.000	0.000
129	A	124	GLN	0	0.006	-0.008	45.162	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	125	LEU	0	0.026	0.017	49.908	0.003	0.003	0.000	0.000	0.000	0.000
131	A	126	LYS	1	0.904	0.953	50.805	-6.361	-6.361	0.000	0.000	0.000	0.000
132	A	127	SER	0	-0.077	-0.037	49.023	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	128	GLY	0	0.013	0.007	49.484	0.118	0.118	0.000	0.000	0.000	0.000
134	A	129	THR	0	-0.042	-0.014	45.170	0.079	0.079	0.000	0.000	0.000	0.000
135	A	130	ALA	0	0.004	0.005	47.669	-0.105	-0.105	0.000	0.000	0.000	0.000
136	A	131	SER	0	-0.016	-0.004	43.323	0.095	0.095	0.000	0.000	0.000	0.000
137	A	132	VAL	0	-0.012	0.014	45.501	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	133	VAL	0	-0.002	0.003	41.895	0.178	0.178	0.000	0.000	0.000	0.000
139	A	134	CYS	0	-0.042	-0.025	42.715	-0.163	-0.163	0.000	0.000	0.000	0.000
140	A	135	LEU	0	-0.023	0.002	40.307	0.220	0.220	0.000	0.000	0.000	0.000
141	A	136	LEU	0	0.017	0.006	39.368	-0.215	-0.215	0.000	0.000	0.000	0.000
142	A	137	ASN	0	0.009	-0.015	39.749	0.329	0.329	0.000	0.000	0.000	0.000
143	A	138	ASN	0	-0.027	-0.026	39.348	-0.189	-0.189	0.000	0.000	0.000	0.000
144	A	139	PHE	0	-0.009	0.012	36.336	-0.174	-0.174	0.000	0.000	0.000	0.000
145	A	140	TYR	0	-0.025	-0.035	32.125	0.186	0.186	0.000	0.000	0.000	0.000
146	A	141	PRO	0	0.023	0.004	34.346	-0.260	-0.260	0.000	0.000	0.000	0.000
147	A	142	ARG	1	0.955	0.963	29.227	-10.841	-10.841	0.000	0.000	0.000	0.000
148	A	143	GLU	-1	-0.874	-0.929	30.943	10.073	10.073	0.000	0.000	0.000	0.000
149	A	144	ALA	0	0.005	0.023	34.551	-0.278	-0.278	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.757	0.859	35.278	-8.569	-8.569	0.000	0.000	0.000	0.000
151	A	146	VAL	0	0.057	0.018	39.203	-0.193	-0.193	0.000	0.000	0.000	0.000
152	A	147	GLN	0	0.003	0.003	41.201	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	148	TRP	0	0.017	0.008	41.537	-0.259	-0.259	0.000	0.000	0.000	0.000
154	A	149	LYS	1	0.866	0.911	45.542	-6.510	-6.510	0.000	0.000	0.000	0.000
155	A	150	VAL	0	0.011	0.002	49.044	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	151	ASP	-1	-0.780	-0.891	51.684	5.656	5.656	0.000	0.000	0.000	0.000
157	A	152	ASN	0	-0.037	-0.022	53.219	0.009	0.009	0.000	0.000	0.000	0.000
158	A	153	ALA	0	0.013	0.027	51.381	0.077	0.077	0.000	0.000	0.000	0.000
159	A	154	LEU	0	-0.011	-0.001	44.631	0.058	0.058	0.000	0.000	0.000	0.000
160	A	155	GLN	0	-0.037	-0.010	45.033	0.016	0.016	0.000	0.000	0.000	0.000
161	A	156	SER	0	0.008	-0.008	41.423	0.081	0.081	0.000	0.000	0.000	0.000
162	A	157	GLY	0	-0.010	0.006	38.461	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	158	ASN	0	0.017	0.002	39.196	0.233	0.233	0.000	0.000	0.000	0.000
164	A	159	SER	0	0.012	0.002	39.488	-0.184	-0.184	0.000	0.000	0.000	0.000
165	A	160	GLN	0	-0.031	-0.002	34.332	0.146	0.146	0.000	0.000	0.000	0.000
166	A	161	GLU	-1	-0.862	-0.923	33.975	8.692	8.692	0.000	0.000	0.000	0.000
167	A	162	SER	0	-0.019	-0.001	32.339	0.404	0.404	0.000	0.000	0.000	0.000
168	A	163	VAL	0	0.002	-0.010	30.964	-0.311	-0.311	0.000	0.000	0.000	0.000
169	A	164	THR	0	-0.020	-0.003	30.761	0.225	0.225	0.000	0.000	0.000	0.000
170	A	165	GLU	-1	-0.820	-0.902	25.465	12.434	12.434	0.000	0.000	0.000	0.000
171	A	166	GLN	0	-0.018	-0.003	29.264	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	167	ASP	-1	-0.716	-0.841	30.808	9.191	9.191	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.044	-0.029	31.075	0.163	0.163	0.000	0.000	0.000	0.000
174	A	169	LYS	1	0.811	0.890	33.432	-9.087	-9.087	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.764	-0.846	37.266	8.139	8.139	0.000	0.000	0.000	0.000
176	A	171	SER	0	-0.061	-0.027	33.557	-0.092	-0.092	0.000	0.000	0.000	0.000
177	A	172	THR	0	-0.095	-0.056	34.950	0.106	0.106	0.000	0.000	0.000	0.000
178	A	173	TYR	0	-0.034	-0.038	29.626	0.410	0.410	0.000	0.000	0.000	0.000
179	A	174	SER	0	0.038	0.016	34.918	-0.426	-0.426	0.000	0.000	0.000	0.000
180	A	175	LEU	0	-0.032	0.004	35.104	0.295	0.295	0.000	0.000	0.000	0.000
181	A	176	SER	0	0.008	0.007	36.477	-0.347	-0.347	0.000	0.000	0.000	0.000
182	A	177	SER	0	0.058	0.021	37.081	0.183	0.183	0.000	0.000	0.000	0.000
183	A	178	THR	0	-0.022	-0.024	39.378	-0.185	-0.185	0.000	0.000	0.000	0.000
184	A	179	LEU	0	0.008	0.024	40.535	0.165	0.165	0.000	0.000	0.000	0.000
185	A	180	THR	0	0.001	-0.014	41.640	-0.096	-0.096	0.000	0.000	0.000	0.000
186	A	181	LEU	0	-0.031	-0.009	43.868	0.012	0.012	0.000	0.000	0.000	0.000
187	A	182	SER	0	0.030	-0.014	46.927	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	183	LYS	1	0.860	0.907	49.143	-5.838	-5.838	0.000	0.000	0.000	0.000
189	A	184	ALA	0	0.017	0.009	52.484	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	185	ASP	-1	-0.831	-0.888	49.597	6.344	6.344	0.000	0.000	0.000	0.000
191	A	186	TYR	0	0.001	0.002	50.958	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	187	GLU	-1	-0.758	-0.888	52.607	5.619	5.619	0.000	0.000	0.000	0.000
193	A	188	LYS	1	0.865	0.948	55.186	-5.603	-5.603	0.000	0.000	0.000	0.000
194	A	189	HIS	1	0.846	0.931	52.523	-6.055	-6.055	0.000	0.000	0.000	0.000
195	A	190	LYS	1	0.898	0.944	56.420	-5.336	-5.336	0.000	0.000	0.000	0.000
196	A	191	VAL	0	-0.010	-0.013	54.575	0.005	0.005	0.000	0.000	0.000	0.000
197	A	192	TYR	0	0.000	-0.007	50.037	0.135	0.135	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.009	-0.007	50.441	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	194	CYS	0	-0.022	0.003	45.221	0.112	0.112	0.000	0.000	0.000	0.000
200	A	195	GLU	-1	-0.852	-0.901	46.480	6.473	6.473	0.000	0.000	0.000	0.000
201	A	196	VAL	0	0.012	-0.003	42.248	0.198	0.198	0.000	0.000	0.000	0.000
202	A	197	THR	0	0.012	0.006	42.321	-0.200	-0.200	0.000	0.000	0.000	0.000
203	A	198	HIS	0	0.006	-0.020	38.082	0.005	0.005	0.000	0.000	0.000	0.000
204	A	199	GLN	0	0.026	0.011	38.076	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	200	GLY	0	-0.003	-0.005	41.584	-0.113	-0.113	0.000	0.000	0.000	0.000
206	A	201	LEU	0	-0.059	-0.027	43.885	-0.150	-0.150	0.000	0.000	0.000	0.000
207	A	202	SER	0	0.014	0.009	46.497	0.051	0.051	0.000	0.000	0.000	0.000
208	A	203	SER	0	-0.008	-0.009	49.070	-0.123	-0.123	0.000	0.000	0.000	0.000
209	A	204	PRO	0	0.003	0.005	47.250	0.049	0.049	0.000	0.000	0.000	0.000
210	A	205	VAL	0	-0.015	0.002	47.265	-0.163	-0.163	0.000	0.000	0.000	0.000
211	A	206	THR	0	0.018	0.006	47.849	0.137	0.137	0.000	0.000	0.000	0.000
212	A	207	LYS	1	0.826	0.916	48.964	-6.512	-6.512	0.000	0.000	0.000	0.000
213	A	208	SER	0	0.042	0.001	50.395	0.084	0.084	0.000	0.000	0.000	0.000
214	A	209	PHE	0	-0.014	0.004	50.322	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	210	ASN	0	-0.023	-0.030	55.173	0.026	0.026	0.000	0.000	0.000	0.000
216	A	211	ARG	1	0.804	0.909	55.118	-5.570	-5.570	0.000	0.000	0.000	0.000
217	A	212	GLY	0	-0.017	-0.014	57.232	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	213	GLU	-1	-0.842	-0.886	57.748	5.356	5.356	0.000	0.000	0.000	0.000

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