FMO DATABASE

FMODB ID: LZR89

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2267237.103504
FMO2-HF: Nuclear repulsion	2182415.720493
FMO2-HF: Total energy	-84821.383011
FMO2-MP2: Total energy	-85068.842434

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.
-41.355	-37.17	0.17	-1.818	-2.536	0.011

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 : -0.922 / q_NPA : -0.959

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	0.016	0.001	3.315	-0.682	1.490	0.058	-1.052	-1.178	0.005
4	C	4	MET	0	-0.053	-0.024	5.716	-3.296	-3.296	0.000	0.000	0.000	0.000
5	C	5	THR	0	0.002	0.001	8.896	-0.183	-0.183	0.000	0.000	0.000	0.000
6	C	6	GLN	0	-0.018	-0.047	12.056	-0.132	-0.132	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.017	0.011	15.076	-0.259	-0.259	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.020	0.007	18.527	-0.263	-0.263	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.099	0.039	16.345	0.068	0.068	0.000	0.000	0.000	0.000
10	C	10	SER	0	-0.023	-0.004	20.242	-0.048	-0.048	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.012	-0.011	23.930	-0.169	-0.169	0.000	0.000	0.000	0.000
12	C	12	PRO	0	0.048	0.035	26.187	-0.151	-0.151	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.004	-0.011	29.126	-0.133	-0.133	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.005	0.001	31.863	-0.054	-0.054	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.061	0.027	35.181	0.113	0.113	0.000	0.000	0.000	0.000
16	C	16	GLY	0	-0.002	0.008	36.050	-0.208	-0.208	0.000	0.000	0.000	0.000
17	C	17	GLN	0	-0.075	-0.033	34.116	0.004	0.004	0.000	0.000	0.000	0.000
18	C	18	PRO	0	0.021	0.026	31.490	0.122	0.122	0.000	0.000	0.000	0.000
19	C	19	ALA	0	0.003	-0.007	27.602	0.012	0.012	0.000	0.000	0.000	0.000
20	C	20	SER	0	-0.034	-0.025	24.594	-0.070	-0.070	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.012	0.011	19.140	0.054	0.054	0.000	0.000	0.000	0.000
22	C	22	SER	0	-0.033	-0.003	18.712	0.166	0.166	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.014	0.002	13.479	0.589	0.589	0.000	0.000	0.000	0.000
24	C	24	LYS	1	0.831	0.916	13.654	-16.422	-16.422	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.021	-0.010	9.207	0.412	0.412	0.000	0.000	0.000	0.000
26	C	26	SER	0	0.008	0.017	5.241	-1.492	-1.492	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.038	0.017	4.746	-4.095	-3.989	-0.001	-0.003	-0.102	0.000
28	C	27	SER	0	0.009	0.005	9.296	-0.602	-0.602	0.000	0.000	0.000	0.000
29	C	27	LEU	0	0.001	0.010	9.602	1.731	1.731	0.000	0.000	0.000	0.000
30	C	27	LEU	0	-0.049	-0.006	12.354	-0.779	-0.779	0.000	0.000	0.000	0.000
31	C	27	TYR	0	0.023	0.006	13.136	1.373	1.373	0.000	0.000	0.000	0.000
32	C	27	SER	0	0.021	0.004	15.330	-0.488	-0.488	0.000	0.000	0.000	0.000
33	C	28	ASP	-1	-0.840	-0.905	17.932	14.405	14.405	0.000	0.000	0.000	0.000
34	C	29	ALA	0	0.026	0.004	19.548	0.340	0.340	0.000	0.000	0.000	0.000
35	C	30	LYS	1	0.832	0.922	19.545	-13.870	-13.870	0.000	0.000	0.000	0.000
36	C	31	THR	0	0.024	0.005	15.521	0.863	0.863	0.000	0.000	0.000	0.000
37	C	32	TYR	0	-0.020	-0.009	14.295	-1.247	-1.247	0.000	0.000	0.000	0.000
38	C	33	LEU	0	0.016	0.016	13.213	1.390	1.390	0.000	0.000	0.000	0.000
39	C	34	ASN	0	-0.083	-0.043	14.865	-2.187	-2.187	0.000	0.000	0.000	0.000
40	C	35	TRP	0	0.034	0.008	16.254	0.946	0.946	0.000	0.000	0.000	0.000
41	C	36	PHE	0	0.041	0.003	16.533	-0.540	-0.540	0.000	0.000	0.000	0.000
42	C	37	GLN	0	0.049	0.027	19.709	0.031	0.031	0.000	0.000	0.000	0.000
43	C	38	GLN	0	-0.025	-0.028	21.794	0.532	0.532	0.000	0.000	0.000	0.000
44	C	39	ARG	1	0.851	0.940	23.573	-9.842	-9.842	0.000	0.000	0.000	0.000
45	C	40	PRO	0	0.066	0.014	27.070	0.163	0.163	0.000	0.000	0.000	0.000
46	C	41	GLY	0	-0.006	0.004	28.284	-0.328	-0.328	0.000	0.000	0.000	0.000
47	C	42	GLN	0	0.006	0.027	28.023	-0.282	-0.282	0.000	0.000	0.000	0.000
48	C	43	SER	0	0.026	0.005	25.164	0.347	0.347	0.000	0.000	0.000	0.000
49	C	44	PRO	0	-0.009	-0.003	20.601	-0.265	-0.265	0.000	0.000	0.000	0.000
50	C	45	ARG	1	0.890	0.960	22.890	-11.059	-11.059	0.000	0.000	0.000	0.000
51	C	46	ARG	1	0.755	0.849	19.657	-13.646	-13.646	0.000	0.000	0.000	0.000
52	C	47	LEU	0	-0.029	0.002	21.952	-0.520	-0.520	0.000	0.000	0.000	0.000
53	C	48	ILE	0	0.042	0.007	20.814	-0.444	-0.444	0.000	0.000	0.000	0.000
54	C	49	TYR	0	0.027	0.008	19.873	0.808	0.808	0.000	0.000	0.000	0.000
55	C	50	GLN	0	-0.033	-0.032	19.259	-0.631	-0.631	0.000	0.000	0.000	0.000
56	C	51	ILE	0	-0.028	0.009	18.567	-0.549	-0.549	0.000	0.000	0.000	0.000
57	C	52	SER	0	-0.007	-0.022	20.387	-0.133	-0.133	0.000	0.000	0.000	0.000
58	C	53	ARG	1	0.896	0.968	23.583	-12.009	-12.009	0.000	0.000	0.000	0.000
59	C	54	LEU	0	0.040	0.033	24.480	0.478	0.478	0.000	0.000	0.000	0.000
60	C	55	ASP	-1	-0.774	-0.854	23.518	12.715	12.715	0.000	0.000	0.000	0.000
61	C	56	PRO	0	-0.003	-0.006	26.823	-0.337	-0.337	0.000	0.000	0.000	0.000
62	C	57	GLY	0	0.014	-0.004	29.740	0.141	0.141	0.000	0.000	0.000	0.000
63	C	58	VAL	0	-0.108	-0.040	26.637	-0.082	-0.082	0.000	0.000	0.000	0.000
64	C	59	PRO	0	0.019	0.021	29.925	-0.123	-0.123	0.000	0.000	0.000	0.000
65	C	60	ASP	-1	-0.854	-0.957	30.840	9.022	9.022	0.000	0.000	0.000	0.000
66	C	61	ARG	1	0.686	0.826	31.566	-9.030	-9.030	0.000	0.000	0.000	0.000
67	C	62	PHE	0	-0.012	0.011	25.803	0.252	0.252	0.000	0.000	0.000	0.000
68	C	63	SER	0	0.024	0.007	26.921	-0.115	-0.115	0.000	0.000	0.000	0.000
69	C	64	GLY	0	0.020	0.017	23.185	0.270	0.270	0.000	0.000	0.000	0.000
70	C	65	SER	0	-0.028	-0.022	22.411	-0.606	-0.606	0.000	0.000	0.000	0.000
71	C	66	GLY	0	0.053	0.023	20.326	0.459	0.459	0.000	0.000	0.000	0.000
72	C	67	SER	0	-0.016	-0.015	18.974	-0.344	-0.344	0.000	0.000	0.000	0.000
73	C	68	GLY	0	0.064	0.030	15.753	0.082	0.082	0.000	0.000	0.000	0.000
74	C	69	THR	0	0.058	0.032	11.934	1.022	1.022	0.000	0.000	0.000	0.000
75	C	70	ASP	-1	-0.854	-0.902	14.102	16.303	16.303	0.000	0.000	0.000	0.000
76	C	71	PHE	0	0.032	0.012	14.018	-0.880	-0.880	0.000	0.000	0.000	0.000
77	C	72	THR	0	-0.054	-0.034	18.306	-0.161	-0.161	0.000	0.000	0.000	0.000
78	C	73	LEU	0	-0.011	0.011	20.963	-0.199	-0.199	0.000	0.000	0.000	0.000
79	C	74	LYS	1	0.926	0.944	22.576	-11.431	-11.431	0.000	0.000	0.000	0.000
80	C	75	ILE	0	0.042	0.025	26.078	0.018	0.018	0.000	0.000	0.000	0.000
81	C	76	SER	0	-0.034	-0.029	28.931	-0.178	-0.178	0.000	0.000	0.000	0.000
82	C	77	ARG	1	0.968	0.964	32.314	-8.498	-8.498	0.000	0.000	0.000	0.000
83	C	78	VAL	0	-0.007	0.019	30.348	0.049	0.049	0.000	0.000	0.000	0.000
84	C	79	GLU	-1	-0.841	-0.925	33.021	8.118	8.118	0.000	0.000	0.000	0.000
85	C	80	ALA	0	0.044	0.003	33.140	0.256	0.256	0.000	0.000	0.000	0.000
86	C	81	GLU	-1	-0.890	-0.930	33.055	9.239	9.239	0.000	0.000	0.000	0.000
87	C	82	ASP	-1	-0.756	-0.865	29.124	10.106	10.106	0.000	0.000	0.000	0.000
88	C	83	VAL	0	-0.011	0.024	28.073	0.454	0.454	0.000	0.000	0.000	0.000
89	C	84	GLY	0	0.031	0.007	26.063	-0.053	-0.053	0.000	0.000	0.000	0.000
90	C	85	VAL	0	-0.051	-0.004	19.590	0.025	0.025	0.000	0.000	0.000	0.000
91	C	86	TYR	0	-0.017	-0.023	20.369	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	87	TYR	0	0.040	0.033	15.218	0.373	0.373	0.000	0.000	0.000	0.000
93	C	89	LEU	0	0.005	0.005	11.860	0.811	0.811	0.000	0.000	0.000	0.000
94	C	90	GLN	0	0.037	0.030	6.992	-3.692	-3.692	0.000	0.000	0.000	0.000
95	C	91	GLY	0	0.012	-0.020	10.186	1.381	1.381	0.000	0.000	0.000	0.000
96	C	92	THR	0	-0.065	-0.041	10.728	-1.277	-1.277	0.000	0.000	0.000	0.000
97	C	93	HIS	0	-0.040	-0.026	6.176	0.631	0.631	0.000	0.000	0.000	0.000
98	C	94	TYR	0	0.010	0.029	4.719	-3.668	-3.556	-0.001	-0.009	-0.101	0.000
99	C	95	PRO	0	0.000	0.006	3.192	2.984	4.729	0.115	-0.749	-1.111	0.006
100	C	96	VAL	0	0.037	-0.007	5.920	-0.707	-0.707	0.000	0.000	0.000	0.000
101	C	97	LEU	0	-0.020	-0.005	4.453	0.770	0.820	-0.001	-0.005	-0.044	0.000
102	C	98	PHE	0	-0.001	-0.012	8.001	-1.963	-1.963	0.000	0.000	0.000	0.000
103	C	99	GLY	0	-0.010	0.001	9.957	1.534	1.534	0.000	0.000	0.000	0.000
104	C	100	GLN	0	0.016	-0.023	10.804	-1.401	-1.401	0.000	0.000	0.000	0.000
105	C	101	GLY	0	0.000	0.013	13.696	-0.767	-0.767	0.000	0.000	0.000	0.000
106	C	102	THR	0	-0.056	-0.040	16.966	0.143	0.143	0.000	0.000	0.000	0.000
107	C	103	ARG	1	0.838	0.904	20.143	-11.284	-11.284	0.000	0.000	0.000	0.000
108	C	104	LEU	0	-0.049	-0.021	23.329	-0.151	-0.151	0.000	0.000	0.000	0.000
109	C	105	GLU	-1	-0.777	-0.851	26.312	9.816	9.816	0.000	0.000	0.000	0.000
110	C	106	ILE	0	0.032	0.012	29.772	0.010	0.010	0.000	0.000	0.000	0.000
111	C	107	LYS	1	0.863	0.940	32.348	-9.228	-9.228	0.000	0.000	0.000	0.000
112	C	108	ARG	1	0.864	0.931	34.850	-7.755	-7.755	0.000	0.000	0.000	0.000
113	C	109	THR	0	0.008	-0.008	38.157	0.131	0.131	0.000	0.000	0.000	0.000
114	C	110	VAL	0	-0.009	0.000	38.317	0.025	0.025	0.000	0.000	0.000	0.000
115	C	111	ALA	0	-0.016	0.000	40.358	-0.210	-0.210	0.000	0.000	0.000	0.000
116	C	112	ALA	0	0.017	0.010	41.174	0.183	0.183	0.000	0.000	0.000	0.000
117	C	113	PRO	0	-0.001	0.008	40.926	-0.085	-0.085	0.000	0.000	0.000	0.000
118	C	114	SER	0	-0.038	-0.010	43.109	-0.208	-0.208	0.000	0.000	0.000	0.000
119	C	115	VAL	0	-0.005	-0.010	44.249	0.100	0.100	0.000	0.000	0.000	0.000
120	C	116	PHE	0	-0.015	-0.014	46.015	-0.204	-0.204	0.000	0.000	0.000	0.000
121	C	117	ILE	0	0.002	0.010	46.406	0.163	0.163	0.000	0.000	0.000	0.000
122	C	118	PHE	0	-0.017	-0.005	46.349	-0.149	-0.149	0.000	0.000	0.000	0.000
123	C	119	PRO	0	0.027	0.010	48.644	0.124	0.124	0.000	0.000	0.000	0.000
124	C	120	PRO	0	-0.016	0.002	49.320	0.047	0.047	0.000	0.000	0.000	0.000
125	C	121	SER	0	0.002	-0.009	50.538	-0.098	-0.098	0.000	0.000	0.000	0.000
126	C	122	ASP	-1	-0.783	-0.904	52.749	5.593	5.593	0.000	0.000	0.000	0.000
127	C	123	GLU	-1	-0.843	-0.931	53.181	5.929	5.929	0.000	0.000	0.000	0.000
128	C	124	GLN	0	0.018	0.016	45.712	-0.029	-0.029	0.000	0.000	0.000	0.000
129	C	125	LEU	0	0.023	0.025	51.146	0.035	0.035	0.000	0.000	0.000	0.000
130	C	126	LYS	1	0.728	0.856	53.149	-5.620	-5.620	0.000	0.000	0.000	0.000
131	C	127	SER	0	-0.050	-0.035	50.274	0.014	0.014	0.000	0.000	0.000	0.000
132	C	128	GLY	0	0.017	0.016	50.137	0.086	0.086	0.000	0.000	0.000	0.000
133	C	129	THR	0	-0.053	-0.025	44.698	0.101	0.101	0.000	0.000	0.000	0.000
134	C	130	ALA	0	0.009	0.006	47.491	-0.136	-0.136	0.000	0.000	0.000	0.000
135	C	131	SER	0	-0.017	0.003	43.550	0.132	0.132	0.000	0.000	0.000	0.000
136	C	132	VAL	0	-0.029	-0.008	45.070	-0.143	-0.143	0.000	0.000	0.000	0.000
137	C	133	VAL	0	0.018	0.016	42.437	0.188	0.188	0.000	0.000	0.000	0.000
138	C	134	CYS	0	-0.078	-0.024	42.298	-0.087	-0.087	0.000	0.000	0.000	0.000
139	C	135	LEU	0	-0.020	-0.005	41.920	0.184	0.184	0.000	0.000	0.000	0.000
140	C	136	LEU	0	-0.008	-0.013	38.888	-0.181	-0.181	0.000	0.000	0.000	0.000
141	C	137	ASN	0	0.024	-0.009	40.756	0.314	0.314	0.000	0.000	0.000	0.000
142	C	138	ASN	0	0.001	-0.011	41.021	-0.131	-0.131	0.000	0.000	0.000	0.000
143	C	139	PHE	0	-0.010	0.015	35.802	-0.145	-0.145	0.000	0.000	0.000	0.000
144	C	140	TYR	0	-0.016	-0.028	32.512	0.149	0.149	0.000	0.000	0.000	0.000
145	C	141	PRO	0	0.014	-0.003	33.147	-0.262	-0.262	0.000	0.000	0.000	0.000
146	C	142	ARG	1	0.915	0.931	27.581	-10.630	-10.630	0.000	0.000	0.000	0.000
147	C	143	GLU	-1	-0.881	-0.922	29.665	9.992	9.992	0.000	0.000	0.000	0.000
148	C	144	ALA	0	0.001	-0.007	32.881	-0.305	-0.305	0.000	0.000	0.000	0.000
149	C	145	LYS	1	0.956	0.988	34.739	-7.795	-7.795	0.000	0.000	0.000	0.000
150	C	146	VAL	0	0.038	0.017	36.797	-0.278	-0.278	0.000	0.000	0.000	0.000
151	C	147	GLN	0	-0.047	-0.022	38.526	0.262	0.262	0.000	0.000	0.000	0.000
152	C	148	TRP	0	0.035	0.019	40.053	-0.317	-0.317	0.000	0.000	0.000	0.000
153	C	149	LYS	1	0.818	0.908	43.194	-6.752	-6.752	0.000	0.000	0.000	0.000
154	C	150	VAL	0	0.045	0.023	46.393	-0.057	-0.057	0.000	0.000	0.000	0.000
155	C	151	ASP	-1	-0.780	-0.882	48.988	5.881	5.881	0.000	0.000	0.000	0.000
156	C	152	ASN	0	-0.052	-0.038	49.584	0.068	0.068	0.000	0.000	0.000	0.000
157	C	153	ALA	0	0.048	0.048	47.150	0.057	0.057	0.000	0.000	0.000	0.000
158	C	154	LEU	0	-0.025	-0.027	41.877	0.036	0.036	0.000	0.000	0.000	0.000
159	C	155	GLN	0	-0.044	-0.017	42.045	0.107	0.107	0.000	0.000	0.000	0.000
160	C	156	SER	0	-0.014	-0.029	36.773	0.186	0.186	0.000	0.000	0.000	0.000
161	C	157	GLY	0	0.018	0.015	35.272	-0.066	-0.066	0.000	0.000	0.000	0.000
162	C	158	ASN	0	0.001	0.003	36.345	0.176	0.176	0.000	0.000	0.000	0.000
163	C	159	SER	0	0.016	0.008	37.000	-0.205	-0.205	0.000	0.000	0.000	0.000
164	C	160	GLN	0	-0.030	-0.012	33.000	0.125	0.125	0.000	0.000	0.000	0.000
165	C	161	GLU	-1	-0.881	-0.936	33.415	8.515	8.515	0.000	0.000	0.000	0.000
166	C	162	SER	0	-0.033	-0.007	32.842	0.380	0.380	0.000	0.000	0.000	0.000
167	C	163	VAL	0	-0.003	-0.014	31.798	-0.284	-0.284	0.000	0.000	0.000	0.000
168	C	164	THR	0	-0.007	0.007	32.537	0.157	0.157	0.000	0.000	0.000	0.000
169	C	165	GLU	-1	-0.793	-0.897	28.387	10.883	10.883	0.000	0.000	0.000	0.000
170	C	166	GLN	0	-0.073	-0.033	32.192	-0.053	-0.053	0.000	0.000	0.000	0.000
171	C	167	ASP	-1	-0.776	-0.873	34.106	7.686	7.686	0.000	0.000	0.000	0.000
172	C	168	SER	0	-0.029	-0.021	36.686	-0.029	-0.029	0.000	0.000	0.000	0.000
173	C	169	LYS	1	0.818	0.893	37.729	-7.275	-7.275	0.000	0.000	0.000	0.000
174	C	170	ASP	-1	-0.810	-0.877	40.990	7.427	7.427	0.000	0.000	0.000	0.000
175	C	171	SER	0	0.002	-0.002	36.513	0.044	0.044	0.000	0.000	0.000	0.000
176	C	172	THR	0	-0.109	-0.069	36.900	0.141	0.141	0.000	0.000	0.000	0.000
177	C	173	TYR	0	-0.018	-0.030	30.686	0.269	0.269	0.000	0.000	0.000	0.000
178	C	174	SER	0	0.045	0.021	36.710	-0.227	-0.227	0.000	0.000	0.000	0.000
179	C	175	LEU	0	-0.037	-0.008	34.764	0.231	0.231	0.000	0.000	0.000	0.000
180	C	176	SER	0	0.000	0.009	37.292	-0.316	-0.316	0.000	0.000	0.000	0.000
181	C	177	SER	0	0.034	-0.003	37.386	0.212	0.212	0.000	0.000	0.000	0.000
182	C	178	THR	0	0.002	-0.006	38.759	-0.307	-0.307	0.000	0.000	0.000	0.000
183	C	179	LEU	0	-0.023	-0.001	39.637	0.193	0.193	0.000	0.000	0.000	0.000
184	C	180	THR	0	0.010	-0.004	40.765	-0.179	-0.179	0.000	0.000	0.000	0.000
185	C	181	LEU	0	-0.016	-0.002	42.898	0.050	0.050	0.000	0.000	0.000	0.000
186	C	182	SER	0	0.041	0.000	45.734	-0.071	-0.071	0.000	0.000	0.000	0.000
187	C	183	LYS	1	0.857	0.895	47.870	-5.815	-5.815	0.000	0.000	0.000	0.000
188	C	184	ALA	0	0.027	0.016	51.384	-0.100	-0.100	0.000	0.000	0.000	0.000
189	C	185	ASP	-1	-0.825	-0.891	48.569	6.446	6.446	0.000	0.000	0.000	0.000
190	C	186	TYR	0	0.007	0.000	50.060	-0.078	-0.078	0.000	0.000	0.000	0.000
191	C	187	GLU	-1	-0.809	-0.911	51.412	5.629	5.629	0.000	0.000	0.000	0.000
192	C	188	LYS	1	0.821	0.924	51.066	-6.329	-6.329	0.000	0.000	0.000	0.000
193	C	189	HIS	0	-0.056	-0.016	51.216	0.016	0.016	0.000	0.000	0.000	0.000
194	C	190	LYS	1	0.836	0.918	54.397	-5.409	-5.409	0.000	0.000	0.000	0.000
195	C	191	VAL	0	-0.027	-0.019	52.895	0.025	0.025	0.000	0.000	0.000	0.000
196	C	192	TYR	0	-0.008	-0.006	48.430	0.180	0.180	0.000	0.000	0.000	0.000
197	C	193	ALA	0	0.013	-0.015	48.572	-0.084	-0.084	0.000	0.000	0.000	0.000
198	C	195	GLU	-1	-0.861	-0.934	44.085	6.782	6.782	0.000	0.000	0.000	0.000
199	C	196	VAL	0	0.036	0.007	40.810	0.210	0.210	0.000	0.000	0.000	0.000
200	C	197	THR	0	-0.044	-0.033	39.013	-0.129	-0.129	0.000	0.000	0.000	0.000
201	C	198	HIS	0	0.024	-0.001	37.180	0.007	0.007	0.000	0.000	0.000	0.000
202	C	199	GLN	0	0.037	0.010	33.976	-0.267	-0.267	0.000	0.000	0.000	0.000
203	C	200	GLY	0	0.001	0.001	39.190	-0.104	-0.104	0.000	0.000	0.000	0.000
204	C	201	LEU	0	-0.062	-0.019	42.333	-0.192	-0.192	0.000	0.000	0.000	0.000
205	C	202	SER	0	0.013	0.005	43.853	0.057	0.057	0.000	0.000	0.000	0.000
206	C	203	SER	0	-0.042	-0.029	46.008	-0.033	-0.033	0.000	0.000	0.000	0.000
207	C	204	PRO	0	0.009	0.006	43.731	0.015	0.015	0.000	0.000	0.000	0.000
208	C	205	VAL	0	0.022	0.033	45.321	-0.183	-0.183	0.000	0.000	0.000	0.000
209	C	206	THR	0	-0.011	-0.010	46.110	0.158	0.158	0.000	0.000	0.000	0.000
210	C	207	LYS	1	0.890	0.966	48.187	-6.368	-6.368	0.000	0.000	0.000	0.000
211	C	208	SER	0	0.032	-0.006	49.312	0.084	0.084	0.000	0.000	0.000	0.000
212	C	209	PHE	0	0.020	0.020	49.815	-0.074	-0.074	0.000	0.000	0.000	0.000
213	C	210	ASN	0	0.008	-0.001	54.065	0.124	0.124	0.000	0.000	0.000	0.000
214	C	211	ARG	1	0.904	0.954	54.299	-5.750	-5.750	0.000	0.000	0.000	0.000
215	C	212	GLY	0	-0.022	-0.012	56.538	-0.054	-0.054	0.000	0.000	0.000	0.000
216	C	213	GLU	-1	-0.863	-0.912	59.537	5.178	5.178	0.000	0.000	0.000	0.000
217	C	214	CYS	0	-0.011	0.005	56.573	0.039	0.039	0.000	0.000	0.000	0.000

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