FMO DATABASE

FMODB ID: 94QJ2

Calculation Name: 3U0T-C-Xray372

Preferred Name: Beta amyloid A4 protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0T

Chain ID: C

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2272094.634015
FMO2-HF: Nuclear repulsion	2187272.831679
FMO2-HF: Total energy	-84821.802336
FMO2-MP2: Total energy	-85069.518629

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(C:1:ASP)

Summations of interaction energy for fragment #1(C: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.
-49.426	-44.28	1.485	-2.819	-3.814	0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.891 / q_NPA : -0.953

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	C	3	VAL	0	0.007	0.002	3.062	0.453	2.710	0.180	-1.161	-1.277	-0.001
4	C	4	MET	0	-0.025	-0.002	5.435	-3.068	-3.068	0.000	0.000	0.000	0.000
5	C	5	THR	0	0.000	0.002	8.775	0.095	0.095	0.000	0.000	0.000	0.000
6	C	6	GLN	0	-0.006	-0.033	11.867	0.006	0.006	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.034	0.003	15.109	-0.388	-0.388	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.053	0.022	18.640	-0.195	-0.195	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.071	0.030	16.242	0.089	0.089	0.000	0.000	0.000	0.000
10	C	10	SER	0	-0.037	-0.011	20.123	-0.116	-0.116	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.020	-0.013	23.911	-0.121	-0.121	0.000	0.000	0.000	0.000
12	C	12	PRO	0	0.073	0.045	26.211	-0.160	-0.160	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.001	-0.004	29.166	-0.134	-0.134	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.009	0.005	31.827	-0.046	-0.046	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.038	0.013	35.564	0.069	0.069	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.007	0.014	36.094	-0.217	-0.217	0.000	0.000	0.000	0.000
17	C	17	GLN	0	-0.057	-0.022	34.383	0.012	0.012	0.000	0.000	0.000	0.000
18	C	18	PRO	0	0.019	0.018	31.826	0.154	0.154	0.000	0.000	0.000	0.000
19	C	19	ALA	0	-0.016	-0.013	27.871	0.029	0.029	0.000	0.000	0.000	0.000
20	C	20	SER	0	-0.030	-0.024	24.746	-0.070	-0.070	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.010	0.009	19.233	-0.009	-0.009	0.000	0.000	0.000	0.000
22	C	22	SER	0	-0.034	-0.004	18.875	0.289	0.289	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.041	-0.020	13.542	0.540	0.540	0.000	0.000	0.000	0.000
24	C	24	LYS	1	0.813	0.906	13.575	-16.239	-16.239	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.024	-0.017	9.118	0.371	0.371	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.016	0.006	5.014	-1.635	-1.635	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.046	0.025	4.823	-3.546	-3.546	0.000	0.000	0.000	0.000
28	C	27	SER	0	0.003	0.002	9.122	-0.578	-0.578	0.000	0.000	0.000	0.000
29	C	27	LEU	0	0.012	0.013	9.497	1.348	1.348	0.000	0.000	0.000	0.000
30	C	27	LEU	0	-0.035	0.008	12.521	-0.771	-0.771	0.000	0.000	0.000	0.000
31	C	27	TYR	0	0.026	0.017	13.166	1.548	1.548	0.000	0.000	0.000	0.000
32	C	27	SER	0	0.014	0.008	15.552	-0.415	-0.415	0.000	0.000	0.000	0.000
33	C	28	ASP	-1	-0.801	-0.889	17.904	14.234	14.234	0.000	0.000	0.000	0.000
34	C	29	ALA	0	0.008	0.015	19.584	0.466	0.466	0.000	0.000	0.000	0.000
35	C	30	LYS	1	0.809	0.900	19.655	-14.111	-14.111	0.000	0.000	0.000	0.000
36	C	31	THR	0	0.043	0.012	15.685	0.692	0.692	0.000	0.000	0.000	0.000
37	C	32	TYR	0	-0.046	-0.037	14.440	-1.095	-1.095	0.000	0.000	0.000	0.000
38	C	33	LEU	0	-0.001	0.008	13.535	1.033	1.033	0.000	0.000	0.000	0.000
39	C	34	ASN	0	-0.070	-0.042	15.172	-2.180	-2.180	0.000	0.000	0.000	0.000
40	C	35	TRP	0	0.034	0.012	16.296	0.910	0.910	0.000	0.000	0.000	0.000
41	C	36	PHE	0	0.045	0.007	16.603	-0.526	-0.526	0.000	0.000	0.000	0.000
42	C	37	GLN	0	0.043	0.017	20.067	-0.054	-0.054	0.000	0.000	0.000	0.000
43	C	38	GLN	0	-0.004	-0.010	22.058	0.566	0.566	0.000	0.000	0.000	0.000
44	C	39	ARG	1	0.833	0.906	24.042	-9.833	-9.833	0.000	0.000	0.000	0.000
45	C	40	PRO	0	0.053	0.009	27.486	0.161	0.161	0.000	0.000	0.000	0.000
46	C	41	GLY	0	0.013	0.013	29.063	-0.271	-0.271	0.000	0.000	0.000	0.000
47	C	42	GLN	0	-0.003	0.018	28.245	-0.240	-0.240	0.000	0.000	0.000	0.000
48	C	43	SER	0	0.044	0.013	25.270	0.319	0.319	0.000	0.000	0.000	0.000
49	C	44	PRO	0	-0.032	-0.012	20.695	-0.251	-0.251	0.000	0.000	0.000	0.000
50	C	45	ARG	1	0.870	0.943	22.911	-11.149	-11.149	0.000	0.000	0.000	0.000
51	C	46	ARG	1	0.769	0.860	19.794	-13.715	-13.715	0.000	0.000	0.000	0.000
52	C	47	LEU	0	-0.045	-0.015	22.065	-0.593	-0.593	0.000	0.000	0.000	0.000
53	C	48	ILE	0	0.026	0.014	21.140	-0.449	-0.449	0.000	0.000	0.000	0.000
54	C	49	TYR	0	0.023	0.014	19.791	0.838	0.838	0.000	0.000	0.000	0.000
55	C	50	GLN	0	-0.012	-0.018	19.312	-0.698	-0.698	0.000	0.000	0.000	0.000
56	C	51	ILE	0	-0.008	0.015	18.436	-0.554	-0.554	0.000	0.000	0.000	0.000
57	C	52	SER	0	-0.033	-0.027	20.167	-0.130	-0.130	0.000	0.000	0.000	0.000
58	C	53	ARG	1	0.902	0.971	23.633	-12.058	-12.058	0.000	0.000	0.000	0.000
59	C	54	LEU	0	0.050	0.021	24.538	0.475	0.475	0.000	0.000	0.000	0.000
60	C	55	ASP	-1	-0.777	-0.857	23.663	12.785	12.785	0.000	0.000	0.000	0.000
61	C	56	PRO	0	-0.013	-0.015	26.936	-0.369	-0.369	0.000	0.000	0.000	0.000
62	C	57	GLY	0	0.028	0.009	29.790	0.140	0.140	0.000	0.000	0.000	0.000
63	C	58	VAL	0	-0.069	-0.011	26.922	0.063	0.063	0.000	0.000	0.000	0.000
64	C	59	PRO	0	0.016	0.016	30.220	-0.143	-0.143	0.000	0.000	0.000	0.000
65	C	60	ASP	-1	-0.802	-0.919	31.263	8.919	8.919	0.000	0.000	0.000	0.000
66	C	61	ARG	1	0.691	0.829	31.698	-9.035	-9.035	0.000	0.000	0.000	0.000
67	C	62	PHE	0	-0.003	0.007	25.911	0.228	0.228	0.000	0.000	0.000	0.000
68	C	63	SER	0	0.019	0.007	26.964	-0.163	-0.163	0.000	0.000	0.000	0.000
69	C	64	GLY	0	0.038	0.018	23.079	0.306	0.306	0.000	0.000	0.000	0.000
70	C	65	SER	0	-0.054	-0.023	22.217	-0.591	-0.591	0.000	0.000	0.000	0.000
71	C	66	GLY	0	0.075	0.022	20.007	0.462	0.462	0.000	0.000	0.000	0.000
72	C	67	SER	0	-0.028	-0.015	19.293	-0.474	-0.474	0.000	0.000	0.000	0.000
73	C	68	GLY	0	0.066	0.034	15.856	0.115	0.115	0.000	0.000	0.000	0.000
74	C	69	THR	0	0.053	0.033	12.087	1.030	1.030	0.000	0.000	0.000	0.000
75	C	70	ASP	-1	-0.839	-0.893	14.172	16.090	16.090	0.000	0.000	0.000	0.000
76	C	71	PHE	0	0.063	0.026	13.804	-0.910	-0.910	0.000	0.000	0.000	0.000
77	C	72	THR	0	-0.080	-0.050	18.409	-0.202	-0.202	0.000	0.000	0.000	0.000
78	C	73	LEU	0	0.007	0.035	20.848	-0.361	-0.361	0.000	0.000	0.000	0.000
79	C	74	LYS	1	0.910	0.928	22.395	-11.526	-11.526	0.000	0.000	0.000	0.000
80	C	75	ILE	0	0.030	0.015	26.145	0.024	0.024	0.000	0.000	0.000	0.000
81	C	76	SER	0	-0.013	-0.013	28.998	-0.254	-0.254	0.000	0.000	0.000	0.000
82	C	77	ARG	1	0.864	0.913	32.385	-8.748	-8.748	0.000	0.000	0.000	0.000
83	C	78	VAL	0	-0.005	0.016	30.190	0.154	0.154	0.000	0.000	0.000	0.000
84	C	79	GLU	-1	-0.823	-0.915	32.819	8.060	8.060	0.000	0.000	0.000	0.000
85	C	80	ALA	0	0.016	-0.011	33.378	0.252	0.252	0.000	0.000	0.000	0.000
86	C	81	GLU	-1	-0.823	-0.879	33.530	9.296	9.296	0.000	0.000	0.000	0.000
87	C	82	ASP	-1	-0.777	-0.865	29.341	10.082	10.082	0.000	0.000	0.000	0.000
88	C	83	VAL	0	0.000	0.024	28.414	0.443	0.443	0.000	0.000	0.000	0.000
89	C	84	GLY	0	-0.003	-0.012	26.439	-0.055	-0.055	0.000	0.000	0.000	0.000
90	C	85	VAL	0	-0.056	-0.013	20.041	0.019	0.019	0.000	0.000	0.000	0.000
91	C	86	TYR	0	-0.014	-0.017	20.704	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	87	TYR	0	0.026	0.017	15.452	0.426	0.426	0.000	0.000	0.000	0.000
93	C	89	LEU	0	-0.016	-0.014	11.998	0.638	0.638	0.000	0.000	0.000	0.000
94	C	90	GLN	0	0.027	0.001	7.082	-4.050	-4.050	0.000	0.000	0.000	0.000
95	C	91	GLY	0	0.033	0.000	10.401	1.116	1.116	0.000	0.000	0.000	0.000
96	C	92	THR	0	-0.081	-0.054	11.124	-1.403	-1.403	0.000	0.000	0.000	0.000
97	C	93	HIS	0	-0.036	-0.021	6.458	1.121	1.121	0.000	0.000	0.000	0.000
98	C	94	TYR	0	0.015	0.031	4.042	-6.560	-6.268	0.000	-0.069	-0.224	0.000
99	C	95	PRO	0	0.024	0.015	2.567	-0.382	2.181	1.307	-1.586	-2.284	0.019
100	C	96	VAL	0	0.011	-0.013	5.582	-2.125	-2.136	-0.001	0.000	0.012	0.000
101	C	97	LEU	0	-0.021	-0.001	4.640	0.309	0.354	-0.001	-0.003	-0.041	0.000
102	C	98	PHE	0	0.024	0.002	8.241	-1.907	-1.907	0.000	0.000	0.000	0.000
103	C	99	GLY	0	0.006	0.001	9.938	1.747	1.747	0.000	0.000	0.000	0.000
104	C	100	GLN	0	-0.005	-0.035	10.323	-1.537	-1.537	0.000	0.000	0.000	0.000
105	C	101	GLY	0	0.017	0.025	13.737	-0.639	-0.639	0.000	0.000	0.000	0.000
106	C	102	THR	0	-0.052	-0.045	17.041	0.157	0.157	0.000	0.000	0.000	0.000
107	C	103	ARG	1	0.779	0.857	20.396	-11.167	-11.167	0.000	0.000	0.000	0.000
108	C	104	LEU	0	-0.031	-0.017	23.633	-0.083	-0.083	0.000	0.000	0.000	0.000
109	C	105	GLU	-1	-0.747	-0.836	26.576	9.828	9.828	0.000	0.000	0.000	0.000
110	C	106	ILE	0	0.016	-0.004	30.144	0.003	0.003	0.000	0.000	0.000	0.000
111	C	107	LYS	1	0.880	0.935	32.051	-9.331	-9.331	0.000	0.000	0.000	0.000
112	C	108	ARG	1	0.852	0.911	34.724	-7.758	-7.758	0.000	0.000	0.000	0.000
113	C	109	THR	0	0.015	0.001	38.285	0.122	0.122	0.000	0.000	0.000	0.000
114	C	110	VAL	0	-0.002	0.013	38.797	0.052	0.052	0.000	0.000	0.000	0.000
115	C	111	ALA	0	-0.013	-0.007	40.716	-0.209	-0.209	0.000	0.000	0.000	0.000
116	C	112	ALA	0	0.049	0.022	41.440	0.184	0.184	0.000	0.000	0.000	0.000
117	C	113	PRO	0	-0.030	0.005	41.375	-0.060	-0.060	0.000	0.000	0.000	0.000
118	C	114	SER	0	0.007	0.000	43.342	-0.204	-0.204	0.000	0.000	0.000	0.000
119	C	115	VAL	0	-0.010	-0.001	44.233	0.084	0.084	0.000	0.000	0.000	0.000
120	C	116	PHE	0	-0.022	-0.005	46.111	-0.229	-0.229	0.000	0.000	0.000	0.000
121	C	117	ILE	0	0.002	-0.003	46.425	0.168	0.168	0.000	0.000	0.000	0.000
122	C	118	PHE	0	0.000	-0.002	46.445	-0.145	-0.145	0.000	0.000	0.000	0.000
123	C	119	PRO	0	0.014	0.016	48.717	0.135	0.135	0.000	0.000	0.000	0.000
124	C	120	PRO	0	-0.007	0.008	49.204	0.054	0.054	0.000	0.000	0.000	0.000
125	C	121	SER	0	-0.020	-0.035	50.403	-0.097	-0.097	0.000	0.000	0.000	0.000
126	C	122	ASP	-1	-0.772	-0.895	52.794	5.569	5.569	0.000	0.000	0.000	0.000
127	C	123	GLU	-1	-0.813	-0.900	53.564	5.935	5.935	0.000	0.000	0.000	0.000
128	C	124	GLN	0	0.042	0.035	46.077	-0.036	-0.036	0.000	0.000	0.000	0.000
129	C	125	LEU	0	0.010	0.022	51.498	0.041	0.041	0.000	0.000	0.000	0.000
130	C	126	LYS	1	0.744	0.853	53.620	-5.638	-5.638	0.000	0.000	0.000	0.000
131	C	127	SER	0	-0.069	-0.046	50.303	0.022	0.022	0.000	0.000	0.000	0.000
132	C	128	GLY	0	0.004	0.002	50.385	0.103	0.103	0.000	0.000	0.000	0.000
133	C	129	THR	0	-0.037	-0.014	45.147	0.105	0.105	0.000	0.000	0.000	0.000
134	C	130	ALA	0	-0.002	-0.003	47.555	-0.130	-0.130	0.000	0.000	0.000	0.000
135	C	131	SER	0	-0.028	-0.017	43.703	0.103	0.103	0.000	0.000	0.000	0.000
136	C	132	VAL	0	-0.020	0.002	45.393	-0.121	-0.121	0.000	0.000	0.000	0.000
137	C	133	VAL	0	0.016	0.005	42.943	0.183	0.183	0.000	0.000	0.000	0.000
138	C	134	CYS	0	-0.072	-0.023	42.795	-0.071	-0.071	0.000	0.000	0.000	0.000
139	C	135	LEU	0	-0.019	0.006	41.796	0.204	0.204	0.000	0.000	0.000	0.000
140	C	136	LEU	0	0.015	0.005	38.946	-0.201	-0.201	0.000	0.000	0.000	0.000
141	C	137	ASN	0	0.019	-0.011	40.779	0.326	0.326	0.000	0.000	0.000	0.000
142	C	138	ASN	0	-0.008	-0.018	41.207	-0.233	-0.233	0.000	0.000	0.000	0.000
143	C	139	PHE	0	-0.007	0.015	35.953	-0.145	-0.145	0.000	0.000	0.000	0.000
144	C	140	TYR	0	-0.001	-0.024	32.700	0.146	0.146	0.000	0.000	0.000	0.000
145	C	141	PRO	0	0.006	0.000	33.482	-0.252	-0.252	0.000	0.000	0.000	0.000
146	C	142	ARG	1	0.881	0.918	27.922	-10.593	-10.593	0.000	0.000	0.000	0.000
147	C	143	GLU	-1	-0.868	-0.920	29.738	10.025	10.025	0.000	0.000	0.000	0.000
148	C	144	ALA	0	-0.014	-0.011	32.999	-0.292	-0.292	0.000	0.000	0.000	0.000
149	C	145	LYS	1	0.867	0.948	34.554	-7.554	-7.554	0.000	0.000	0.000	0.000
150	C	146	VAL	0	0.045	0.019	36.760	-0.301	-0.301	0.000	0.000	0.000	0.000
151	C	147	GLN	0	-0.057	-0.041	38.514	0.255	0.255	0.000	0.000	0.000	0.000
152	C	148	TRP	0	0.027	0.010	40.162	-0.311	-0.311	0.000	0.000	0.000	0.000
153	C	149	LYS	1	0.823	0.903	43.228	-6.704	-6.704	0.000	0.000	0.000	0.000
154	C	150	VAL	0	0.039	0.016	46.458	-0.049	-0.049	0.000	0.000	0.000	0.000
155	C	151	ASP	-1	-0.779	-0.882	49.200	5.891	5.891	0.000	0.000	0.000	0.000
156	C	152	ASN	0	-0.059	-0.038	49.804	0.041	0.041	0.000	0.000	0.000	0.000
157	C	153	ALA	0	0.049	0.044	47.457	0.078	0.078	0.000	0.000	0.000	0.000
158	C	154	LEU	0	-0.013	-0.013	42.245	0.036	0.036	0.000	0.000	0.000	0.000
159	C	155	GLN	0	-0.026	0.003	42.234	0.097	0.097	0.000	0.000	0.000	0.000
160	C	156	SER	0	0.015	-0.016	37.009	0.201	0.201	0.000	0.000	0.000	0.000
161	C	157	GLY	0	-0.025	0.007	35.346	-0.078	-0.078	0.000	0.000	0.000	0.000
162	C	158	ASN	0	0.016	-0.003	36.399	0.221	0.221	0.000	0.000	0.000	0.000
163	C	159	SER	0	0.016	0.003	37.406	-0.232	-0.232	0.000	0.000	0.000	0.000
164	C	160	GLN	0	-0.043	-0.011	33.636	0.172	0.172	0.000	0.000	0.000	0.000
165	C	161	GLU	-1	-0.854	-0.909	34.096	8.351	8.351	0.000	0.000	0.000	0.000
166	C	162	SER	0	-0.021	-0.002	32.987	0.404	0.404	0.000	0.000	0.000	0.000
167	C	163	VAL	0	0.007	-0.006	32.030	-0.309	-0.309	0.000	0.000	0.000	0.000
168	C	164	THR	0	-0.020	-0.006	33.016	0.121	0.121	0.000	0.000	0.000	0.000
169	C	165	GLU	-1	-0.741	-0.854	28.539	10.758	10.758	0.000	0.000	0.000	0.000
170	C	166	GLN	0	-0.056	-0.020	32.352	-0.071	-0.071	0.000	0.000	0.000	0.000
171	C	167	ASP	-1	-0.760	-0.865	34.211	7.598	7.598	0.000	0.000	0.000	0.000
172	C	168	SER	0	-0.016	-0.023	36.463	-0.053	-0.053	0.000	0.000	0.000	0.000
173	C	169	LYS	1	0.804	0.899	37.789	-7.338	-7.338	0.000	0.000	0.000	0.000
174	C	170	ASP	-1	-0.812	-0.875	40.831	7.338	7.338	0.000	0.000	0.000	0.000
175	C	171	SER	0	-0.029	-0.012	36.617	0.028	0.028	0.000	0.000	0.000	0.000
176	C	172	THR	0	-0.100	-0.054	36.825	0.175	0.175	0.000	0.000	0.000	0.000
177	C	173	TYR	0	-0.030	-0.033	30.840	0.267	0.267	0.000	0.000	0.000	0.000
178	C	174	SER	0	0.033	0.015	36.936	-0.238	-0.238	0.000	0.000	0.000	0.000
179	C	175	LEU	0	-0.029	0.007	34.998	0.225	0.225	0.000	0.000	0.000	0.000
180	C	176	SER	0	-0.014	-0.003	37.490	-0.321	-0.321	0.000	0.000	0.000	0.000
181	C	177	SER	0	0.047	-0.016	37.652	0.206	0.206	0.000	0.000	0.000	0.000
182	C	178	THR	0	-0.026	-0.028	39.167	-0.264	-0.264	0.000	0.000	0.000	0.000
183	C	179	LEU	0	0.001	0.030	39.950	0.207	0.207	0.000	0.000	0.000	0.000
184	C	180	THR	0	-0.001	-0.005	41.584	-0.165	-0.165	0.000	0.000	0.000	0.000
185	C	181	LEU	0	-0.027	-0.006	43.236	0.077	0.077	0.000	0.000	0.000	0.000
186	C	182	SER	0	0.036	-0.009	45.948	-0.064	-0.064	0.000	0.000	0.000	0.000
187	C	183	LYS	1	0.830	0.890	48.414	-5.767	-5.767	0.000	0.000	0.000	0.000
188	C	184	ALA	0	0.054	0.021	51.857	-0.087	-0.087	0.000	0.000	0.000	0.000
189	C	185	ASP	-1	-0.836	-0.884	48.871	6.454	6.454	0.000	0.000	0.000	0.000
190	C	186	TYR	0	0.033	0.009	50.426	-0.056	-0.056	0.000	0.000	0.000	0.000
191	C	187	GLU	-1	-0.829	-0.915	51.747	5.594	5.594	0.000	0.000	0.000	0.000
192	C	188	LYS	1	0.812	0.908	50.870	-6.357	-6.357	0.000	0.000	0.000	0.000
193	C	189	HIS	0	-0.043	-0.002	51.205	0.022	0.022	0.000	0.000	0.000	0.000
194	C	190	LYS	1	0.808	0.894	54.500	-5.439	-5.439	0.000	0.000	0.000	0.000
195	C	191	VAL	0	-0.010	0.001	52.973	0.002	0.002	0.000	0.000	0.000	0.000
196	C	192	TYR	0	0.003	-0.002	48.860	0.182	0.182	0.000	0.000	0.000	0.000
197	C	193	ALA	0	0.017	-0.008	48.566	-0.097	-0.097	0.000	0.000	0.000	0.000
198	C	195	GLU	-1	-0.840	-0.921	43.981	6.712	6.712	0.000	0.000	0.000	0.000
199	C	196	VAL	0	0.028	0.009	40.810	0.206	0.206	0.000	0.000	0.000	0.000
200	C	197	THR	0	-0.025	-0.021	39.337	-0.148	-0.148	0.000	0.000	0.000	0.000
201	C	198	HIS	0	0.032	0.005	37.416	0.010	0.010	0.000	0.000	0.000	0.000
202	C	199	GLN	0	0.047	0.016	33.843	-0.250	-0.250	0.000	0.000	0.000	0.000
203	C	200	GLY	0	-0.002	0.002	39.287	-0.102	-0.102	0.000	0.000	0.000	0.000
204	C	201	LEU	0	-0.067	-0.030	42.506	-0.190	-0.190	0.000	0.000	0.000	0.000
205	C	202	SER	0	0.018	0.008	43.933	0.060	0.060	0.000	0.000	0.000	0.000
206	C	203	SER	0	-0.024	-0.019	46.073	-0.095	-0.095	0.000	0.000	0.000	0.000
207	C	204	PRO	0	-0.013	-0.007	43.810	0.029	0.029	0.000	0.000	0.000	0.000
208	C	205	VAL	0	0.008	0.023	45.135	-0.175	-0.175	0.000	0.000	0.000	0.000
209	C	206	THR	0	-0.004	-0.002	46.055	0.144	0.144	0.000	0.000	0.000	0.000
210	C	207	LYS	1	0.863	0.924	48.115	-6.439	-6.439	0.000	0.000	0.000	0.000
211	C	208	SER	0	0.023	-0.005	49.091	0.100	0.100	0.000	0.000	0.000	0.000
212	C	209	PHE	0	0.012	0.011	49.977	-0.072	-0.072	0.000	0.000	0.000	0.000
213	C	210	ASN	0	0.019	0.002	54.195	0.120	0.120	0.000	0.000	0.000	0.000
214	C	211	ARG	1	0.856	0.936	54.767	-5.716	-5.716	0.000	0.000	0.000	0.000
215	C	212	GLY	0	0.004	0.001	56.816	-0.054	-0.054	0.000	0.000	0.000	0.000
216	C	213	GLU	-1	-0.826	-0.892	60.111	5.214	5.214	0.000	0.000	0.000	0.000
217	C	214	CYS	0	-0.027	-0.004	57.020	0.050	0.050	0.000	0.000	0.000	0.000

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