FMO DATABASE

FMODB ID: 39GYL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2265167.626854
FMO2-HF: Nuclear repulsion	2180347.70709
FMO2-HF: Total energy	-84819.919764
FMO2-MP2: Total energy	-85067.351531

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.
-36.219	-32.925	0.097	-1.435	-1.958	0.007

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 : -0.921 / q_NPA : -0.954

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	-0.007	3.287	-0.584	1.648	0.065	-1.129	-1.169	0.005
4	C	4	MET	0	-0.055	-0.033	5.686	-3.228	-3.228	0.000	0.000	0.000	0.000
5	C	5	THR	0	-0.010	-0.008	8.868	-0.228	-0.228	0.000	0.000	0.000	0.000
6	C	6	GLN	0	-0.060	-0.057	12.028	-0.086	-0.086	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.024	0.001	15.048	-0.258	-0.258	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.026	0.013	18.499	-0.239	-0.239	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.089	0.029	16.358	0.068	0.068	0.000	0.000	0.000	0.000
10	C	10	SER	0	-0.047	-0.025	20.217	-0.125	-0.125	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.005	0.000	23.905	-0.146	-0.146	0.000	0.000	0.000	0.000
12	C	12	PRO	0	0.037	0.020	26.161	-0.136	-0.136	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.032	-0.018	29.185	-0.125	-0.125	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.019	-0.010	31.837	-0.058	-0.058	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.048	0.022	35.155	0.114	0.114	0.000	0.000	0.000	0.000
16	C	16	GLY	0	-0.003	0.004	36.035	-0.209	-0.209	0.000	0.000	0.000	0.000
17	C	17	GLN	0	-0.067	-0.031	33.984	0.035	0.035	0.000	0.000	0.000	0.000
18	C	18	PRO	0	0.011	0.022	31.499	0.129	0.129	0.000	0.000	0.000	0.000
19	C	19	ALA	0	0.013	-0.005	27.554	0.015	0.015	0.000	0.000	0.000	0.000
20	C	20	SER	0	-0.057	-0.037	24.583	0.089	0.089	0.000	0.000	0.000	0.000
21	C	21	ILE	0	0.011	0.026	19.108	0.064	0.064	0.000	0.000	0.000	0.000
22	C	22	SER	0	0.016	0.013	17.749	0.020	0.020	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.056	-0.012	13.406	0.611	0.611	0.000	0.000	0.000	0.000
24	C	24	LYS	1	0.877	0.951	13.621	-16.732	-16.732	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.027	0.003	9.276	0.387	0.387	0.000	0.000	0.000	0.000
26	C	26	SER	0	0.016	0.025	5.243	-1.841	-1.798	-0.001	-0.006	-0.036	0.000
27	C	27	GLN	0	0.036	0.014	4.939	-3.614	-3.614	0.000	0.000	0.000	0.000
28	C	27	SER	0	0.009	-0.002	9.297	-0.622	-0.622	0.000	0.000	0.000	0.000
29	C	27	LEU	0	0.004	0.018	9.681	1.652	1.652	0.000	0.000	0.000	0.000
30	C	27	LEU	0	-0.050	-0.015	12.339	-0.788	-0.788	0.000	0.000	0.000	0.000
31	C	27	TYR	0	0.031	0.004	13.228	1.341	1.341	0.000	0.000	0.000	0.000
32	C	27	SER	0	0.014	0.002	15.319	-0.387	-0.387	0.000	0.000	0.000	0.000
33	C	28	ASP	-1	-0.869	-0.928	17.925	14.431	14.431	0.000	0.000	0.000	0.000
34	C	29	ALA	0	-0.007	-0.002	19.538	0.338	0.338	0.000	0.000	0.000	0.000
35	C	30	LYS	1	0.883	0.945	19.579	-13.392	-13.392	0.000	0.000	0.000	0.000
36	C	31	THR	0	0.031	0.014	15.437	0.835	0.835	0.000	0.000	0.000	0.000
37	C	32	TYR	0	-0.023	-0.004	14.293	-1.191	-1.191	0.000	0.000	0.000	0.000
38	C	33	LEU	0	0.019	0.016	13.254	1.364	1.364	0.000	0.000	0.000	0.000
39	C	34	ASN	0	-0.077	-0.035	14.806	-2.169	-2.169	0.000	0.000	0.000	0.000
40	C	35	TRP	0	0.037	0.008	16.236	0.935	0.935	0.000	0.000	0.000	0.000
41	C	36	PHE	0	0.039	0.003	16.566	-0.535	-0.535	0.000	0.000	0.000	0.000
42	C	37	GLN	0	0.037	0.014	19.693	0.056	0.056	0.000	0.000	0.000	0.000
43	C	38	GLN	0	-0.023	-0.032	21.735	0.525	0.525	0.000	0.000	0.000	0.000
44	C	39	ARG	1	0.941	0.993	23.558	-9.854	-9.854	0.000	0.000	0.000	0.000
45	C	40	PRO	0	0.066	0.020	27.054	0.177	0.177	0.000	0.000	0.000	0.000
46	C	41	GLY	0	0.003	0.009	28.287	-0.328	-0.328	0.000	0.000	0.000	0.000
47	C	42	GLN	0	-0.034	-0.003	27.839	-0.459	-0.459	0.000	0.000	0.000	0.000
48	C	43	SER	0	0.014	0.006	25.139	0.462	0.462	0.000	0.000	0.000	0.000
49	C	44	PRO	0	-0.013	-0.007	20.728	-0.283	-0.283	0.000	0.000	0.000	0.000
50	C	45	ARG	1	0.899	0.969	22.879	-11.044	-11.044	0.000	0.000	0.000	0.000
51	C	46	ARG	1	0.813	0.893	19.463	-13.643	-13.643	0.000	0.000	0.000	0.000
52	C	47	LEU	0	-0.028	-0.001	21.939	-0.508	-0.508	0.000	0.000	0.000	0.000
53	C	48	ILE	0	0.043	0.008	20.654	-0.437	-0.437	0.000	0.000	0.000	0.000
54	C	49	TYR	0	0.004	-0.006	19.860	0.768	0.768	0.000	0.000	0.000	0.000
55	C	50	GLN	0	-0.039	-0.032	19.237	-0.440	-0.440	0.000	0.000	0.000	0.000
56	C	51	ILE	0	-0.024	0.011	18.586	-0.545	-0.545	0.000	0.000	0.000	0.000
57	C	52	SER	0	-0.009	-0.024	20.368	-0.137	-0.137	0.000	0.000	0.000	0.000
58	C	53	ARG	1	0.893	0.970	23.567	-11.994	-11.994	0.000	0.000	0.000	0.000
59	C	54	LEU	0	0.029	0.028	24.465	0.482	0.482	0.000	0.000	0.000	0.000
60	C	55	ASP	-1	-0.774	-0.873	23.885	12.643	12.643	0.000	0.000	0.000	0.000
61	C	56	PRO	0	-0.012	-0.013	26.810	-0.332	-0.332	0.000	0.000	0.000	0.000
62	C	57	GLY	0	0.013	-0.003	29.728	0.139	0.139	0.000	0.000	0.000	0.000
63	C	58	VAL	0	-0.106	-0.041	26.621	-0.076	-0.076	0.000	0.000	0.000	0.000
64	C	59	PRO	0	0.019	0.016	29.908	-0.115	-0.115	0.000	0.000	0.000	0.000
65	C	60	ASP	-1	-0.861	-0.949	30.821	8.988	8.988	0.000	0.000	0.000	0.000
66	C	61	ARG	1	0.783	0.890	31.565	-9.086	-9.086	0.000	0.000	0.000	0.000
67	C	62	PHE	0	-0.015	0.009	25.984	0.253	0.253	0.000	0.000	0.000	0.000
68	C	63	SER	0	0.009	0.007	26.893	-0.116	-0.116	0.000	0.000	0.000	0.000
69	C	64	GLY	0	0.016	0.011	23.163	0.270	0.270	0.000	0.000	0.000	0.000
70	C	65	SER	0	-0.021	-0.033	22.408	-0.529	-0.529	0.000	0.000	0.000	0.000
71	C	66	GLY	0	0.036	0.020	20.302	0.459	0.459	0.000	0.000	0.000	0.000
72	C	67	SER	0	-0.016	-0.015	18.968	-0.396	-0.396	0.000	0.000	0.000	0.000
73	C	68	GLY	0	0.053	0.025	15.749	0.088	0.088	0.000	0.000	0.000	0.000
74	C	69	THR	0	0.039	0.023	12.329	0.925	0.925	0.000	0.000	0.000	0.000
75	C	70	ASP	-1	-0.878	-0.916	14.102	16.298	16.298	0.000	0.000	0.000	0.000
76	C	71	PHE	0	0.023	0.003	14.077	-0.894	-0.894	0.000	0.000	0.000	0.000
77	C	72	THR	0	-0.033	-0.021	18.280	-0.118	-0.118	0.000	0.000	0.000	0.000
78	C	73	LEU	0	-0.022	0.003	21.002	-0.204	-0.204	0.000	0.000	0.000	0.000
79	C	74	LYS	1	0.949	0.957	22.551	-11.128	-11.128	0.000	0.000	0.000	0.000
80	C	75	ILE	0	0.043	0.031	26.161	0.007	0.007	0.000	0.000	0.000	0.000
81	C	76	SER	0	-0.023	-0.030	28.906	-0.129	-0.129	0.000	0.000	0.000	0.000
82	C	77	ARG	1	0.937	0.948	32.290	-8.453	-8.453	0.000	0.000	0.000	0.000
83	C	78	VAL	0	0.001	0.025	30.316	0.039	0.039	0.000	0.000	0.000	0.000
84	C	79	GLU	-1	-0.887	-0.952	32.997	8.110	8.110	0.000	0.000	0.000	0.000
85	C	80	ALA	0	0.039	-0.002	33.118	0.257	0.257	0.000	0.000	0.000	0.000
86	C	81	GLU	-1	-0.922	-0.955	32.846	9.284	9.284	0.000	0.000	0.000	0.000
87	C	82	ASP	-1	-0.799	-0.888	29.140	10.054	10.054	0.000	0.000	0.000	0.000
88	C	83	VAL	0	-0.019	0.027	28.052	0.467	0.467	0.000	0.000	0.000	0.000
89	C	84	GLY	0	0.026	0.001	26.044	-0.055	-0.055	0.000	0.000	0.000	0.000
90	C	85	VAL	0	-0.053	-0.008	19.591	0.035	0.035	0.000	0.000	0.000	0.000
91	C	86	TYR	0	-0.018	-0.024	20.348	-0.030	-0.030	0.000	0.000	0.000	0.000
92	C	87	TYR	0	0.058	0.040	15.182	0.399	0.399	0.000	0.000	0.000	0.000
93	C	89	LEU	0	0.005	0.002	11.814	0.765	0.765	0.000	0.000	0.000	0.000
94	C	90	GLN	0	0.050	0.047	7.122	-3.539	-3.539	0.000	0.000	0.000	0.000
95	C	91	GLY	0	-0.006	-0.027	10.177	1.329	1.329	0.000	0.000	0.000	0.000
96	C	92	THR	0	-0.063	-0.040	10.630	-1.217	-1.217	0.000	0.000	0.000	0.000
97	C	93	HIS	0	-0.035	-0.034	6.229	0.112	0.112	0.000	0.000	0.000	0.000
98	C	94	TYR	0	-0.004	0.023	5.411	0.291	0.291	0.000	0.000	0.000	0.000
99	C	95	PRO	0	0.014	0.008	3.395	2.309	3.328	0.033	-0.300	-0.753	0.002
100	C	96	VAL	0	0.033	-0.007	5.920	-0.676	-0.676	0.000	0.000	0.000	0.000
101	C	97	LEU	0	-0.029	-0.013	4.851	0.922	0.922	0.000	0.000	0.000	0.000
102	C	98	PHE	0	0.003	-0.011	7.991	-2.066	-2.066	0.000	0.000	0.000	0.000
103	C	99	GLY	0	-0.009	0.005	9.938	1.594	1.594	0.000	0.000	0.000	0.000
104	C	100	GLN	0	0.061	0.011	11.662	-0.477	-0.477	0.000	0.000	0.000	0.000
105	C	101	GLY	0	0.014	0.013	13.674	-0.781	-0.781	0.000	0.000	0.000	0.000
106	C	102	THR	0	-0.054	-0.032	16.944	0.172	0.172	0.000	0.000	0.000	0.000
107	C	103	ARG	1	0.961	0.983	20.119	-11.574	-11.574	0.000	0.000	0.000	0.000
108	C	104	LEU	0	-0.035	-0.011	23.306	-0.132	-0.132	0.000	0.000	0.000	0.000
109	C	105	GLU	-1	-0.791	-0.842	26.289	9.739	9.739	0.000	0.000	0.000	0.000
110	C	106	ILE	0	0.035	0.016	29.749	0.011	0.011	0.000	0.000	0.000	0.000
111	C	107	LYS	1	0.947	0.989	33.230	-8.928	-8.928	0.000	0.000	0.000	0.000
112	C	108	ARG	1	0.871	0.934	34.825	-7.718	-7.718	0.000	0.000	0.000	0.000
113	C	109	THR	0	-0.023	-0.022	38.132	0.122	0.122	0.000	0.000	0.000	0.000
114	C	110	VAL	0	0.015	0.017	38.339	0.030	0.030	0.000	0.000	0.000	0.000
115	C	111	ALA	0	-0.018	-0.003	40.318	-0.211	-0.211	0.000	0.000	0.000	0.000
116	C	112	ALA	0	0.020	0.011	41.129	0.183	0.183	0.000	0.000	0.000	0.000
117	C	113	PRO	0	-0.007	0.012	40.936	-0.079	-0.079	0.000	0.000	0.000	0.000
118	C	114	SER	0	-0.032	-0.016	43.068	-0.207	-0.207	0.000	0.000	0.000	0.000
119	C	115	VAL	0	-0.003	-0.006	44.263	0.102	0.102	0.000	0.000	0.000	0.000
120	C	116	PHE	0	-0.025	-0.018	45.982	-0.204	-0.204	0.000	0.000	0.000	0.000
121	C	117	ILE	0	-0.007	0.005	46.375	0.165	0.165	0.000	0.000	0.000	0.000
122	C	118	PHE	0	-0.011	0.000	46.150	-0.148	-0.148	0.000	0.000	0.000	0.000
123	C	119	PRO	0	0.010	-0.003	48.621	0.127	0.127	0.000	0.000	0.000	0.000
124	C	120	PRO	0	-0.016	-0.001	49.305	0.049	0.049	0.000	0.000	0.000	0.000
125	C	121	SER	0	0.051	0.034	50.520	-0.101	-0.101	0.000	0.000	0.000	0.000
126	C	122	ASP	-1	-0.835	-0.943	52.651	5.635	5.635	0.000	0.000	0.000	0.000
127	C	123	GLU	-1	-0.953	-0.990	52.947	5.882	5.882	0.000	0.000	0.000	0.000
128	C	124	GLN	0	0.026	0.006	45.505	-0.040	-0.040	0.000	0.000	0.000	0.000
129	C	125	LEU	0	0.077	0.049	50.832	0.027	0.027	0.000	0.000	0.000	0.000
130	C	126	LYS	1	0.768	0.883	52.867	-5.711	-5.711	0.000	0.000	0.000	0.000
131	C	127	SER	0	-0.018	-0.018	50.187	0.001	0.001	0.000	0.000	0.000	0.000
132	C	128	GLY	0	0.012	0.016	49.876	0.084	0.084	0.000	0.000	0.000	0.000
133	C	129	THR	0	-0.046	-0.020	44.317	0.091	0.091	0.000	0.000	0.000	0.000
134	C	130	ALA	0	0.008	0.009	47.272	-0.138	-0.138	0.000	0.000	0.000	0.000
135	C	131	SER	0	-0.014	0.006	43.439	0.130	0.130	0.000	0.000	0.000	0.000
136	C	132	VAL	0	-0.016	0.002	45.037	-0.142	-0.142	0.000	0.000	0.000	0.000
137	C	133	VAL	0	0.008	0.015	42.595	0.190	0.190	0.000	0.000	0.000	0.000
138	C	134	CYS	0	-0.083	-0.029	42.241	-0.087	-0.087	0.000	0.000	0.000	0.000
139	C	135	LEU	0	-0.014	-0.003	41.848	0.186	0.186	0.000	0.000	0.000	0.000
140	C	136	LEU	0	-0.018	-0.017	38.694	-0.180	-0.180	0.000	0.000	0.000	0.000
141	C	137	ASN	0	0.031	-0.010	40.733	0.291	0.291	0.000	0.000	0.000	0.000
142	C	138	ASN	0	0.021	0.002	41.079	-0.011	-0.011	0.000	0.000	0.000	0.000
143	C	139	PHE	0	-0.026	0.009	35.678	-0.142	-0.142	0.000	0.000	0.000	0.000
144	C	140	TYR	0	-0.013	-0.023	32.611	0.143	0.143	0.000	0.000	0.000	0.000
145	C	141	PRO	0	0.026	0.000	33.170	-0.262	-0.262	0.000	0.000	0.000	0.000
146	C	142	ARG	1	0.986	0.984	26.901	-10.736	-10.736	0.000	0.000	0.000	0.000
147	C	143	GLU	-1	-0.940	-0.953	29.761	9.972	9.972	0.000	0.000	0.000	0.000
148	C	144	ALA	0	0.009	-0.006	32.839	-0.308	-0.308	0.000	0.000	0.000	0.000
149	C	145	LYS	1	0.969	0.996	34.701	-7.968	-7.968	0.000	0.000	0.000	0.000
150	C	146	VAL	0	0.041	0.020	36.760	-0.271	-0.271	0.000	0.000	0.000	0.000
151	C	147	GLN	0	-0.037	-0.013	38.495	0.269	0.269	0.000	0.000	0.000	0.000
152	C	148	TRP	0	0.033	0.012	40.097	-0.298	-0.298	0.000	0.000	0.000	0.000
153	C	149	LYS	1	0.895	0.957	43.167	-6.756	-6.756	0.000	0.000	0.000	0.000
154	C	150	VAL	0	0.048	0.028	46.367	-0.057	-0.057	0.000	0.000	0.000	0.000
155	C	151	ASP	-1	-0.782	-0.886	48.965	5.877	5.877	0.000	0.000	0.000	0.000
156	C	152	ASN	0	-0.060	-0.044	49.584	0.076	0.076	0.000	0.000	0.000	0.000
157	C	153	ALA	0	0.051	0.051	47.079	0.057	0.057	0.000	0.000	0.000	0.000
158	C	154	LEU	0	-0.019	-0.031	41.471	0.024	0.024	0.000	0.000	0.000	0.000
159	C	155	GLN	0	-0.030	0.002	41.981	0.116	0.116	0.000	0.000	0.000	0.000
160	C	156	SER	0	-0.023	-0.034	36.718	0.142	0.142	0.000	0.000	0.000	0.000
161	C	157	GLY	0	0.015	0.015	35.256	-0.068	-0.068	0.000	0.000	0.000	0.000
162	C	158	ASN	0	-0.001	0.003	36.330	0.187	0.187	0.000	0.000	0.000	0.000
163	C	159	SER	0	-0.007	-0.004	37.190	-0.148	-0.148	0.000	0.000	0.000	0.000
164	C	160	GLN	0	-0.010	-0.007	32.469	0.079	0.079	0.000	0.000	0.000	0.000
165	C	161	GLU	-1	-0.961	-0.981	33.035	8.858	8.858	0.000	0.000	0.000	0.000
166	C	162	SER	0	-0.027	-0.008	32.819	0.394	0.394	0.000	0.000	0.000	0.000
167	C	163	VAL	0	-0.001	-0.013	31.765	-0.277	-0.277	0.000	0.000	0.000	0.000
168	C	164	THR	0	0.008	0.021	32.522	0.166	0.166	0.000	0.000	0.000	0.000
169	C	165	GLU	-1	-0.905	-0.967	28.896	10.839	10.839	0.000	0.000	0.000	0.000
170	C	166	GLN	0	-0.093	-0.055	32.184	-0.073	-0.073	0.000	0.000	0.000	0.000
171	C	167	ASP	-1	-0.856	-0.929	34.087	7.731	7.731	0.000	0.000	0.000	0.000
172	C	168	SER	0	-0.029	-0.030	36.747	-0.028	-0.028	0.000	0.000	0.000	0.000
173	C	169	LYS	1	0.949	0.982	37.710	-7.026	-7.026	0.000	0.000	0.000	0.000
174	C	170	ASP	-1	-0.870	-0.926	41.141	7.446	7.446	0.000	0.000	0.000	0.000
175	C	171	SER	0	-0.024	-0.013	36.421	0.031	0.031	0.000	0.000	0.000	0.000
176	C	172	THR	0	-0.083	-0.037	36.878	0.199	0.199	0.000	0.000	0.000	0.000
177	C	173	TYR	0	-0.055	-0.078	31.212	0.270	0.270	0.000	0.000	0.000	0.000
178	C	174	SER	0	0.058	0.023	36.691	-0.244	-0.244	0.000	0.000	0.000	0.000
179	C	175	LEU	0	-0.037	-0.010	34.809	0.226	0.226	0.000	0.000	0.000	0.000
180	C	176	SER	0	0.002	0.014	37.262	-0.317	-0.317	0.000	0.000	0.000	0.000
181	C	177	SER	0	0.071	0.029	37.360	0.198	0.198	0.000	0.000	0.000	0.000
182	C	178	THR	0	0.019	-0.002	38.740	-0.299	-0.299	0.000	0.000	0.000	0.000
183	C	179	LEU	0	-0.038	-0.002	39.617	0.195	0.195	0.000	0.000	0.000	0.000
184	C	180	THR	0	0.021	-0.001	40.508	-0.179	-0.179	0.000	0.000	0.000	0.000
185	C	181	LEU	0	-0.007	-0.001	42.850	0.055	0.055	0.000	0.000	0.000	0.000
186	C	182	SER	0	0.047	0.021	45.641	-0.071	-0.071	0.000	0.000	0.000	0.000
187	C	183	LYS	1	0.931	0.953	47.668	-5.855	-5.855	0.000	0.000	0.000	0.000
188	C	184	ALA	0	0.028	0.017	51.166	-0.095	-0.095	0.000	0.000	0.000	0.000
189	C	185	ASP	-1	-0.881	-0.947	47.766	6.508	6.508	0.000	0.000	0.000	0.000
190	C	186	TYR	0	-0.013	-0.013	50.031	-0.114	-0.114	0.000	0.000	0.000	0.000
191	C	187	GLU	-1	-0.931	-0.987	51.398	5.598	5.598	0.000	0.000	0.000	0.000
192	C	188	LYS	1	0.881	0.964	51.625	-6.247	-6.247	0.000	0.000	0.000	0.000
193	C	189	HIS	0	-0.052	-0.014	50.906	0.018	0.018	0.000	0.000	0.000	0.000
194	C	190	LYS	1	0.940	0.963	54.379	-5.472	-5.472	0.000	0.000	0.000	0.000
195	C	191	VAL	0	-0.026	-0.013	52.344	0.017	0.017	0.000	0.000	0.000	0.000
196	C	192	TYR	0	-0.023	-0.012	48.376	0.184	0.184	0.000	0.000	0.000	0.000
197	C	193	ALA	0	0.011	-0.013	48.490	-0.084	-0.084	0.000	0.000	0.000	0.000
198	C	195	GLU	-1	-0.942	-0.993	43.932	6.839	6.839	0.000	0.000	0.000	0.000
199	C	196	VAL	0	0.034	0.007	40.718	0.213	0.213	0.000	0.000	0.000	0.000
200	C	197	THR	0	-0.016	-0.014	38.511	-0.160	-0.160	0.000	0.000	0.000	0.000
201	C	198	HIS	0	0.001	-0.024	37.019	0.016	0.016	0.000	0.000	0.000	0.000
202	C	199	GLN	0	0.037	0.010	34.254	-0.281	-0.281	0.000	0.000	0.000	0.000
203	C	200	GLY	0	-0.012	-0.005	39.142	-0.107	-0.107	0.000	0.000	0.000	0.000
204	C	201	LEU	0	-0.067	-0.024	42.285	-0.193	-0.193	0.000	0.000	0.000	0.000
205	C	202	SER	0	0.013	0.004	43.807	0.115	0.115	0.000	0.000	0.000	0.000
206	C	203	SER	0	-0.035	-0.026	45.969	-0.024	-0.024	0.000	0.000	0.000	0.000
207	C	204	PRO	0	0.016	0.020	43.925	0.020	0.020	0.000	0.000	0.000	0.000
208	C	205	VAL	0	0.018	0.027	45.281	-0.192	-0.192	0.000	0.000	0.000	0.000
209	C	206	THR	0	-0.018	-0.010	46.073	0.174	0.174	0.000	0.000	0.000	0.000
210	C	207	LYS	1	0.913	0.972	48.152	-6.351	-6.351	0.000	0.000	0.000	0.000
211	C	208	SER	0	0.033	-0.010	49.281	0.064	0.064	0.000	0.000	0.000	0.000
212	C	209	PHE	0	0.004	0.014	50.015	-0.066	-0.066	0.000	0.000	0.000	0.000
213	C	210	ASN	0	0.026	0.009	54.039	0.134	0.134	0.000	0.000	0.000	0.000
214	C	211	ARG	1	0.931	0.975	54.383	-5.726	-5.726	0.000	0.000	0.000	0.000
215	C	212	GLY	0	-0.039	-0.019	56.517	-0.051	-0.051	0.000	0.000	0.000	0.000
216	C	213	GLU	-1	-0.946	-0.967	59.519	5.096	5.096	0.000	0.000	0.000	0.000
217	C	214	CYS	0	-0.018	0.001	55.340	0.022	0.022	0.000	0.000	0.000	0.000

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