FMO DATABASE

FMODB ID: R9K48

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	OptHSide
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	-2226164.8641
FMO2-HF: Nuclear repulsion	2142345.896331
FMO2-HF: Total energy	-83818.967768
FMO2-MP2: Total energy	-84064.565414

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.
-85.651	-79.256	2.792	-3.714	-5.474	0.041

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 : -0.916 / q_NPA : -0.975

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	0.042	0.035	3.317	1.050	2.810	-0.001	-0.637	-1.123	0.003
4	A	4	MET	0	-0.045	-0.011	5.629	-7.247	-7.247	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.011	-0.002	8.832	-0.777	-0.777	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.000	-0.029	11.818	0.141	0.141	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.034	0.000	14.647	-0.626	-0.626	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.040	0.020	18.316	-0.151	-0.151	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.063	0.021	15.405	0.334	0.334	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.024	-0.008	19.163	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.004	-0.015	22.779	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.028	0.043	24.961	-0.168	-0.168	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.017	-0.019	28.091	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.003	0.011	30.710	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.041	0.013	33.656	0.144	0.144	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.045	-0.030	34.794	-0.216	-0.216	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.030	-0.001	33.464	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.038	0.033	30.404	0.222	0.222	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.003	-0.001	26.151	0.036	0.036	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.041	-0.034	24.233	0.071	0.071	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.020	0.003	18.175	0.077	0.077	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.011	0.001	18.630	0.477	0.477	0.000	0.000	0.000	0.000
23	A	23	CYS	0	0.027	0.010	12.559	1.062	1.062	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.830	0.906	12.786	-20.232	-20.232	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.033	0.001	9.699	3.098	3.098	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.014	0.006	5.620	-1.207	-1.207	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.012	0.007	5.386	0.464	0.464	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.016	0.014	9.507	-0.571	-0.571	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.046	0.014	9.052	2.023	2.023	0.000	0.000	0.000	0.000
30	A	27	ILE	0	-0.042	-0.012	11.997	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	27	TYR	0	0.049	0.036	12.935	0.111	0.111	0.000	0.000	0.000	0.000
32	A	27	SER	0	0.020	-0.005	15.382	-0.706	-0.706	0.000	0.000	0.000	0.000
33	A	28	ASP	-1	-0.780	-0.865	18.239	15.906	15.906	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.009	0.014	19.304	-0.750	-0.750	0.000	0.000	0.000	0.000
35	A	30	ASN	0	-0.103	-0.061	18.824	-0.347	-0.347	0.000	0.000	0.000	0.000
36	A	31	ALA	0	0.036	0.016	15.349	0.923	0.923	0.000	0.000	0.000	0.000
37	A	32	TYR	0	-0.097	-0.071	13.074	-0.968	-0.968	0.000	0.000	0.000	0.000
38	A	33	LEU	0	-0.016	-0.008	12.596	1.827	1.827	0.000	0.000	0.000	0.000
39	A	34	HIS	1	0.828	0.903	13.273	-24.269	-24.269	0.000	0.000	0.000	0.000
40	A	35	TRP	0	0.025	0.003	14.983	1.300	1.300	0.000	0.000	0.000	0.000
41	A	36	PHE	0	0.000	-0.010	14.552	-0.790	-0.790	0.000	0.000	0.000	0.000
42	A	37	LEU	0	0.016	0.014	17.956	0.155	0.155	0.000	0.000	0.000	0.000
43	A	38	GLN	0	-0.003	0.002	18.210	0.578	0.578	0.000	0.000	0.000	0.000
44	A	39	LYS	1	0.890	0.952	20.965	-11.567	-11.567	0.000	0.000	0.000	0.000
45	A	40	PRO	0	0.056	0.004	23.801	0.350	0.350	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.003	0.002	24.933	-0.332	-0.332	0.000	0.000	0.000	0.000
47	A	42	GLN	0	0.002	0.021	24.285	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	43	SER	0	0.053	0.017	21.091	0.478	0.478	0.000	0.000	0.000	0.000
49	A	44	PRO	0	-0.018	-0.006	16.665	-0.536	-0.536	0.000	0.000	0.000	0.000
50	A	45	ARG	1	0.894	0.946	19.491	-12.416	-12.416	0.000	0.000	0.000	0.000
51	A	46	LEU	0	-0.016	0.011	17.905	0.329	0.329	0.000	0.000	0.000	0.000
52	A	47	LEU	0	-0.012	-0.002	20.287	-0.815	-0.815	0.000	0.000	0.000	0.000
53	A	48	ILE	0	0.027	-0.001	20.046	-0.624	-0.624	0.000	0.000	0.000	0.000
54	A	49	TYR	0	0.035	0.005	18.707	1.144	1.144	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.896	0.971	17.862	-14.909	-14.909	0.000	0.000	0.000	0.000
56	A	51	VAL	0	0.040	0.038	17.595	-0.831	-0.831	0.000	0.000	0.000	0.000
57	A	52	SER	0	0.004	-0.013	19.676	-0.119	-0.119	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.065	-0.007	22.924	-1.008	-1.008	0.000	0.000	0.000	0.000
59	A	54	ARG	1	0.978	1.002	23.269	-10.220	-10.220	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.034	0.003	23.225	-0.212	-0.212	0.000	0.000	0.000	0.000
61	A	56	SER	0	-0.002	-0.010	25.340	-0.555	-0.555	0.000	0.000	0.000	0.000
62	A	57	GLY	0	0.008	0.003	27.959	0.216	0.216	0.000	0.000	0.000	0.000
63	A	58	VAL	0	-0.073	-0.010	24.826	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	59	PRO	0	-0.007	-0.017	28.058	-0.133	-0.133	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.908	-0.952	29.135	10.002	10.002	0.000	0.000	0.000	0.000
66	A	61	ARG	1	0.720	0.831	29.534	-10.271	-10.271	0.000	0.000	0.000	0.000
67	A	62	PHE	0	0.005	0.007	24.923	0.216	0.216	0.000	0.000	0.000	0.000
68	A	63	SER	0	0.013	0.005	25.615	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.030	0.027	22.125	0.417	0.417	0.000	0.000	0.000	0.000
70	A	65	SER	0	-0.049	-0.035	21.883	-0.794	-0.794	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.064	0.029	19.599	0.637	0.637	0.000	0.000	0.000	0.000
72	A	67	SER	0	-0.018	-0.008	18.653	-0.538	-0.538	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.009	0.010	15.730	-0.192	-0.192	0.000	0.000	0.000	0.000
74	A	69	THR	0	0.002	-0.015	12.255	1.112	1.112	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.791	-0.859	14.053	18.913	18.913	0.000	0.000	0.000	0.000
76	A	71	PHE	0	0.027	0.001	13.767	-0.759	-0.759	0.000	0.000	0.000	0.000
77	A	72	THR	0	-0.061	-0.034	17.955	-0.332	-0.332	0.000	0.000	0.000	0.000
78	A	73	LEU	0	0.003	0.022	19.917	-0.167	-0.167	0.000	0.000	0.000	0.000
79	A	74	LYS	1	0.923	0.949	21.546	-12.639	-12.639	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.017	0.007	24.137	0.036	0.036	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.016	-0.021	27.698	-0.259	-0.259	0.000	0.000	0.000	0.000
82	A	77	ARG	1	0.869	0.922	31.424	-8.982	-8.982	0.000	0.000	0.000	0.000
83	A	78	VAL	0	0.002	0.007	28.840	0.144	0.144	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.809	-0.883	31.254	8.783	8.783	0.000	0.000	0.000	0.000
85	A	80	ALA	0	0.049	0.011	31.389	0.290	0.290	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.863	-0.915	30.950	10.209	10.209	0.000	0.000	0.000	0.000
87	A	82	ASP	-1	-0.781	-0.866	27.379	11.429	11.429	0.000	0.000	0.000	0.000
88	A	83	VAL	0	-0.007	0.020	26.084	0.582	0.582	0.000	0.000	0.000	0.000
89	A	84	GLY	0	0.000	-0.016	23.806	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	85	VAL	0	-0.033	-0.012	17.440	-0.100	-0.100	0.000	0.000	0.000	0.000
91	A	86	TYR	0	-0.020	-0.025	18.662	0.336	0.336	0.000	0.000	0.000	0.000
92	A	87	TYR	0	0.014	0.007	13.080	0.596	0.596	0.000	0.000	0.000	0.000
93	A	88	CYS	0	-0.055	-0.009	12.324	-0.279	-0.279	0.000	0.000	0.000	0.000
94	A	89	SER	0	0.013	-0.016	10.125	1.269	1.269	0.000	0.000	0.000	0.000
95	A	90	GLN	0	0.036	0.023	6.043	-7.658	-7.658	0.000	0.000	0.000	0.000
96	A	91	SER	0	0.014	-0.012	9.082	1.789	1.789	0.000	0.000	0.000	0.000
97	A	92	THR	0	-0.054	-0.019	9.555	-2.006	-2.006	0.000	0.000	0.000	0.000
98	A	93	HIS	0	-0.033	-0.031	5.814	-1.656	-1.656	0.000	0.000	0.000	0.000
99	A	94	VAL	0	-0.013	0.019	6.719	0.782	0.782	0.000	0.000	0.000	0.000
100	A	95	PRO	0	0.021	0.010	2.504	-8.381	-5.668	2.226	-1.986	-2.953	0.026
101	A	96	TRP	0	-0.013	-0.012	4.976	1.925	1.942	-0.001	-0.002	-0.014	0.000
102	A	97	THR	0	-0.024	-0.007	2.791	-6.278	-4.373	0.568	-1.089	-1.384	0.012
103	A	98	PHE	0	-0.004	-0.033	5.917	-7.381	-7.381	0.000	0.000	0.000	0.000
104	A	99	GLY	0	0.034	0.026	7.588	3.042	3.042	0.000	0.000	0.000	0.000
105	A	100	GLN	0	0.036	0.007	10.326	0.571	0.571	0.000	0.000	0.000	0.000
106	A	101	GLY	0	0.000	0.016	12.180	-0.882	-0.882	0.000	0.000	0.000	0.000
107	A	102	THR	0	-0.064	-0.045	15.231	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	103	LYS	1	0.850	0.913	18.707	-12.853	-12.853	0.000	0.000	0.000	0.000
109	A	104	VAL	0	0.006	0.015	21.767	-0.245	-0.245	0.000	0.000	0.000	0.000
110	A	105	GLU	-1	-0.836	-0.907	24.737	10.343	10.343	0.000	0.000	0.000	0.000
111	A	106	ILE	0	0.012	0.003	28.147	-0.104	-0.104	0.000	0.000	0.000	0.000
112	A	107	LYS	1	0.913	0.967	31.708	-8.901	-8.901	0.000	0.000	0.000	0.000
113	A	108	ARG	1	0.835	0.895	33.848	-8.374	-8.374	0.000	0.000	0.000	0.000
114	A	109	THR	0	-0.004	-0.005	37.354	0.021	0.021	0.000	0.000	0.000	0.000
115	A	110	VAL	0	0.023	0.018	40.282	0.117	0.117	0.000	0.000	0.000	0.000
116	A	111	ALA	0	-0.023	-0.005	40.961	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	112	ALA	0	0.041	0.012	41.841	0.152	0.152	0.000	0.000	0.000	0.000
118	A	113	PRO	0	-0.004	0.015	41.726	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	114	SER	0	-0.034	-0.013	43.547	-0.240	-0.240	0.000	0.000	0.000	0.000
120	A	115	VAL	0	-0.009	-0.008	44.897	0.124	0.124	0.000	0.000	0.000	0.000
121	A	116	PHE	0	-0.017	-0.018	45.860	-0.209	-0.209	0.000	0.000	0.000	0.000
122	A	117	ILE	0	-0.005	0.008	46.425	0.163	0.163	0.000	0.000	0.000	0.000
123	A	118	PHE	0	-0.009	-0.006	45.709	-0.115	-0.115	0.000	0.000	0.000	0.000
124	A	119	PRO	0	0.001	0.001	48.596	0.101	0.101	0.000	0.000	0.000	0.000
125	A	120	PRO	0	-0.027	-0.005	49.107	0.055	0.055	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.009	-0.019	49.797	-0.090	-0.090	0.000	0.000	0.000	0.000
127	A	122	ASP	-1	-0.856	-0.937	51.640	5.722	5.722	0.000	0.000	0.000	0.000
128	A	123	GLU	-1	-0.895	-0.951	51.436	6.187	6.187	0.000	0.000	0.000	0.000
129	A	124	GLN	0	-0.009	-0.011	45.398	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	125	LEU	0	0.037	0.020	50.223	0.030	0.030	0.000	0.000	0.000	0.000
131	A	126	LYS	1	0.953	0.989	50.855	-6.330	-6.330	0.000	0.000	0.000	0.000
132	A	127	SER	0	-0.098	-0.062	48.831	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	128	GLY	0	0.012	0.015	49.963	0.081	0.081	0.000	0.000	0.000	0.000
134	A	129	THR	0	-0.066	-0.039	45.097	0.107	0.107	0.000	0.000	0.000	0.000
135	A	130	ALA	0	-0.010	0.004	48.041	-0.086	-0.086	0.000	0.000	0.000	0.000
136	A	131	SER	0	-0.015	0.002	43.683	0.102	0.102	0.000	0.000	0.000	0.000
137	A	132	VAL	0	0.010	0.013	45.663	-0.102	-0.102	0.000	0.000	0.000	0.000
138	A	133	VAL	0	0.001	0.017	42.012	0.169	0.169	0.000	0.000	0.000	0.000
139	A	134	CYS	0	-0.049	-0.032	42.928	-0.166	-0.166	0.000	0.000	0.000	0.000
140	A	135	LEU	0	-0.013	-0.009	40.889	0.214	0.214	0.000	0.000	0.000	0.000
141	A	136	LEU	0	0.020	0.008	39.867	-0.201	-0.201	0.000	0.000	0.000	0.000
142	A	137	ASN	0	-0.007	-0.023	40.126	0.309	0.309	0.000	0.000	0.000	0.000
143	A	138	ASN	0	0.004	-0.012	39.629	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	139	PHE	0	-0.008	0.009	36.982	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	140	TYR	0	-0.020	-0.031	32.380	0.141	0.141	0.000	0.000	0.000	0.000
146	A	141	PRO	0	0.000	-0.007	34.732	-0.253	-0.253	0.000	0.000	0.000	0.000
147	A	142	ARG	1	0.977	0.977	29.601	-10.659	-10.659	0.000	0.000	0.000	0.000
148	A	143	GLU	-1	-0.903	-0.948	31.445	9.865	9.865	0.000	0.000	0.000	0.000
149	A	144	ALA	0	0.036	0.016	35.026	-0.267	-0.267	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.751	0.878	35.895	-8.478	-8.478	0.000	0.000	0.000	0.000
151	A	146	VAL	0	0.066	0.027	39.623	-0.170	-0.170	0.000	0.000	0.000	0.000
152	A	147	GLN	0	-0.014	-0.011	41.286	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	148	TRP	0	0.040	0.028	42.021	-0.230	-0.230	0.000	0.000	0.000	0.000
154	A	149	LYS	1	0.875	0.917	45.956	-6.411	-6.411	0.000	0.000	0.000	0.000
155	A	150	VAL	0	0.017	0.009	49.236	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	151	ASP	-1	-0.789	-0.901	51.860	5.623	5.623	0.000	0.000	0.000	0.000
157	A	152	ASN	0	-0.054	-0.035	53.486	0.016	0.016	0.000	0.000	0.000	0.000
158	A	153	ALA	0	0.025	0.034	51.762	0.060	0.060	0.000	0.000	0.000	0.000
159	A	154	LEU	0	-0.014	-0.008	44.943	0.056	0.056	0.000	0.000	0.000	0.000
160	A	155	GLN	0	-0.042	-0.011	45.129	0.030	0.030	0.000	0.000	0.000	0.000
161	A	156	SER	0	-0.006	-0.014	41.706	0.089	0.089	0.000	0.000	0.000	0.000
162	A	157	GLY	0	0.008	0.003	38.824	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	158	ASN	0	0.016	0.011	39.845	0.182	0.182	0.000	0.000	0.000	0.000
164	A	159	SER	0	0.001	-0.002	39.363	-0.187	-0.187	0.000	0.000	0.000	0.000
165	A	160	GLN	0	-0.027	-0.002	34.133	0.090	0.090	0.000	0.000	0.000	0.000
166	A	161	GLU	-1	-0.862	-0.930	34.136	8.647	8.647	0.000	0.000	0.000	0.000
167	A	162	SER	0	-0.033	-0.012	32.686	0.405	0.405	0.000	0.000	0.000	0.000
168	A	163	VAL	0	0.006	-0.008	31.277	-0.290	-0.290	0.000	0.000	0.000	0.000
169	A	164	THR	0	0.003	0.013	31.120	0.232	0.232	0.000	0.000	0.000	0.000
170	A	165	GLU	-1	-0.855	-0.924	25.798	12.197	12.197	0.000	0.000	0.000	0.000
171	A	166	GLN	0	0.006	0.008	29.388	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	167	ASP	-1	-0.781	-0.880	31.038	9.094	9.094	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.071	-0.051	31.466	0.134	0.134	0.000	0.000	0.000	0.000
174	A	169	LYS	1	0.886	0.948	33.584	-9.026	-9.026	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.766	-0.852	37.386	8.105	8.105	0.000	0.000	0.000	0.000
176	A	171	SER	0	-0.034	-0.014	34.049	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	172	THR	0	-0.094	-0.056	35.109	0.108	0.108	0.000	0.000	0.000	0.000
178	A	173	TYR	0	-0.047	-0.043	30.323	0.372	0.372	0.000	0.000	0.000	0.000
179	A	174	SER	0	0.053	0.023	35.273	-0.400	-0.400	0.000	0.000	0.000	0.000
180	A	175	LEU	0	-0.054	-0.014	35.341	0.272	0.272	0.000	0.000	0.000	0.000
181	A	176	SER	0	0.018	0.010	36.818	-0.326	-0.326	0.000	0.000	0.000	0.000
182	A	177	SER	0	0.049	0.030	37.318	0.208	0.208	0.000	0.000	0.000	0.000
183	A	178	THR	0	0.015	-0.002	39.322	-0.262	-0.262	0.000	0.000	0.000	0.000
184	A	179	LEU	0	-0.018	-0.007	40.771	0.137	0.137	0.000	0.000	0.000	0.000
185	A	180	THR	0	0.001	-0.005	41.377	-0.114	-0.114	0.000	0.000	0.000	0.000
186	A	181	LEU	0	-0.011	-0.006	43.845	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	182	SER	0	0.037	-0.005	47.165	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	183	LYS	1	0.900	0.931	49.232	-5.818	-5.818	0.000	0.000	0.000	0.000
189	A	184	ALA	0	0.021	0.007	52.561	-0.099	-0.099	0.000	0.000	0.000	0.000
190	A	185	ASP	-1	-0.856	-0.892	50.220	6.273	6.273	0.000	0.000	0.000	0.000
191	A	186	TYR	0	-0.004	-0.006	51.087	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	187	GLU	-1	-0.760	-0.882	52.808	5.592	5.592	0.000	0.000	0.000	0.000
193	A	188	LYS	1	0.903	0.963	55.686	-5.609	-5.609	0.000	0.000	0.000	0.000
194	A	189	HIS	1	0.835	0.928	53.099	-6.027	-6.027	0.000	0.000	0.000	0.000
195	A	190	LYS	1	0.907	0.962	56.706	-5.264	-5.264	0.000	0.000	0.000	0.000
196	A	191	VAL	0	-0.003	-0.011	54.597	0.029	0.029	0.000	0.000	0.000	0.000
197	A	192	TYR	0	0.012	0.000	50.225	0.140	0.140	0.000	0.000	0.000	0.000
198	A	193	ALA	0	-0.004	-0.012	50.635	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	194	CYS	0	-0.010	0.017	45.442	0.098	0.098	0.000	0.000	0.000	0.000
200	A	195	GLU	-1	-0.865	-0.918	46.729	6.432	6.432	0.000	0.000	0.000	0.000
201	A	196	VAL	0	0.014	-0.007	42.849	0.211	0.211	0.000	0.000	0.000	0.000
202	A	197	THR	0	-0.011	-0.003	42.481	-0.177	-0.177	0.000	0.000	0.000	0.000
203	A	198	HIS	0	0.010	-0.012	38.593	0.011	0.011	0.000	0.000	0.000	0.000
204	A	199	GLN	0	0.022	0.007	38.471	-0.136	-0.136	0.000	0.000	0.000	0.000
205	A	200	GLY	0	0.004	-0.008	42.292	-0.123	-0.123	0.000	0.000	0.000	0.000
206	A	201	LEU	0	-0.066	-0.019	44.326	-0.147	-0.147	0.000	0.000	0.000	0.000
207	A	202	SER	0	0.010	0.007	47.044	0.067	0.067	0.000	0.000	0.000	0.000
208	A	203	SER	0	0.015	0.006	49.753	-0.081	-0.081	0.000	0.000	0.000	0.000
209	A	204	PRO	0	0.005	-0.003	47.610	0.056	0.056	0.000	0.000	0.000	0.000
210	A	205	VAL	0	-0.016	0.007	47.707	-0.163	-0.163	0.000	0.000	0.000	0.000
211	A	206	THR	0	0.033	0.013	48.316	0.146	0.146	0.000	0.000	0.000	0.000
212	A	207	LYS	1	0.879	0.954	49.384	-6.409	-6.409	0.000	0.000	0.000	0.000
213	A	208	SER	0	0.035	-0.004	50.741	0.086	0.086	0.000	0.000	0.000	0.000
214	A	209	PHE	0	-0.002	0.004	50.493	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	210	ASN	0	-0.057	-0.043	55.370	0.038	0.038	0.000	0.000	0.000	0.000
216	A	211	ARG	1	0.822	0.906	55.367	-5.573	-5.573	0.000	0.000	0.000	0.000
217	A	212	GLY	0	0.007	-0.014	57.304	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	213	GLU	-1	-0.860	-0.884	58.131	5.261	5.261	0.000	0.000	0.000	0.000

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