FMO DATABASE

FMODB ID: K9KL3

Calculation Name: 1CBY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CBY

Chain ID: A

ChEMBL ID:

UniProt ID: Q04470

Base Structure: X-ray

Registration Date: 2023-06-22

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	227
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2791582.126314
FMO2-HF: Nuclear repulsion	2703220.219938
FMO2-HF: Total energy	-88361.906375
FMO2-MP2: Total energy	-88624.002565

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:19:CYM)

Summations of interaction energy for fragment #1(A:19:CYM)

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.
7.016	8.564	-0.008	-0.769	-0.771	0.004

Interaction energy analysis for fragmet #1(A:19:CYM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.899 / q_NPA : -0.949

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	21	ALA	0	0.031	0.017	3.864	-2.234	-0.686	-0.008	-0.769	-0.771	0.004
4	A	22	PRO	0	-0.004	0.002	6.052	-1.844	-1.844	0.000	0.000	0.000	0.000
5	A	23	ILE	0	0.006	-0.006	8.994	-1.332	-1.332	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.006	0.004	12.151	-1.348	-1.348	0.000	0.000	0.000	0.000
7	A	25	ARG	1	0.964	0.975	14.677	-16.595	-16.595	0.000	0.000	0.000	0.000
8	A	26	LYS	1	0.915	0.961	18.470	-11.531	-11.531	0.000	0.000	0.000	0.000
9	A	27	PRO	0	0.017	0.018	20.879	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	28	PHE	0	0.042	0.009	22.509	-0.548	-0.548	0.000	0.000	0.000	0.000
11	A	29	LYS	1	0.932	0.959	24.825	-10.881	-10.881	0.000	0.000	0.000	0.000
12	A	30	HIS	0	0.049	0.030	26.806	-0.162	-0.162	0.000	0.000	0.000	0.000
13	A	31	ILE	0	-0.006	-0.015	28.516	0.234	0.234	0.000	0.000	0.000	0.000
14	A	32	VAL	0	0.049	0.031	31.447	-0.160	-0.160	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.031	-0.011	33.912	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	34	THR	0	0.044	0.029	36.672	-0.112	-0.112	0.000	0.000	0.000	0.000
17	A	35	VAL	0	-0.026	-0.016	39.501	0.062	0.062	0.000	0.000	0.000	0.000
18	A	36	PRO	0	-0.040	-0.015	42.301	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	37	SER	0	0.025	0.004	46.143	0.017	0.017	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.011	-0.025	47.738	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	39	ASP	-1	-0.830	-0.907	50.544	5.649	5.649	0.000	0.000	0.000	0.000
22	A	40	LEU	0	-0.038	-0.017	50.511	0.124	0.124	0.000	0.000	0.000	0.000
23	A	41	ASP	-1	-0.811	-0.898	44.986	6.922	6.922	0.000	0.000	0.000	0.000
24	A	42	ASN	0	-0.032	-0.010	48.456	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	43	PHE	0	-0.008	-0.024	44.599	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	44	ASN	0	0.002	0.010	38.649	0.183	0.183	0.000	0.000	0.000	0.000
27	A	45	THR	0	-0.006	-0.003	40.374	0.031	0.031	0.000	0.000	0.000	0.000
28	A	46	VAL	0	-0.032	-0.009	34.961	0.236	0.236	0.000	0.000	0.000	0.000
29	A	47	PHE	0	0.001	-0.014	36.430	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	48	TYR	0	-0.035	-0.013	28.140	0.406	0.406	0.000	0.000	0.000	0.000
31	A	49	VAL	0	0.027	0.021	34.284	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	50	GLN	0	0.009	0.010	33.107	0.063	0.063	0.000	0.000	0.000	0.000
33	A	51	PRO	0	0.021	-0.012	33.462	-0.209	-0.209	0.000	0.000	0.000	0.000
34	A	52	GLN	0	0.030	0.023	36.344	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	53	TYR	0	0.037	0.013	38.226	-0.298	-0.298	0.000	0.000	0.000	0.000
36	A	54	ILE	0	0.017	0.019	35.731	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	55	ASN	0	0.053	0.012	40.095	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	56	GLN	0	-0.009	-0.007	43.414	0.007	0.007	0.000	0.000	0.000	0.000
39	A	57	ALA	0	0.003	-0.011	40.937	-0.116	-0.116	0.000	0.000	0.000	0.000
40	A	58	LEU	0	0.011	0.010	42.936	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	59	HIS	0	-0.036	-0.016	44.688	-0.247	-0.247	0.000	0.000	0.000	0.000
42	A	60	LEU	0	-0.017	-0.015	45.204	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.003	-0.008	44.252	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	62	ASN	0	-0.009	-0.018	46.387	0.022	0.022	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.015	-0.002	49.406	-0.127	-0.127	0.000	0.000	0.000	0.000
46	A	64	PHE	0	-0.023	-0.026	48.234	-0.129	-0.129	0.000	0.000	0.000	0.000
47	A	65	GLN	0	0.032	0.020	47.126	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	66	GLY	0	0.009	0.020	51.369	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	67	ALA	0	-0.014	-0.018	52.422	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	68	ILE	0	-0.030	-0.002	50.280	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.841	-0.912	54.235	5.205	5.205	0.000	0.000	0.000	0.000
52	A	70	PRO	0	-0.003	-0.015	56.838	0.057	0.057	0.000	0.000	0.000	0.000
53	A	71	LEU	0	-0.052	-0.022	58.377	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	72	ASN	0	-0.073	-0.049	58.633	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	73	LEU	0	-0.005	0.006	53.326	0.050	0.050	0.000	0.000	0.000	0.000
56	A	74	ASN	0	0.015	0.011	53.287	0.227	0.227	0.000	0.000	0.000	0.000
57	A	75	PHE	0	0.032	0.021	49.722	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	76	ASN	0	0.021	0.012	53.434	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	77	PHE	0	0.013	0.000	52.261	0.037	0.037	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.841	-0.931	55.539	5.405	5.405	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.865	0.925	57.650	-5.440	-5.440	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.047	0.024	52.606	0.021	0.021	0.000	0.000	0.000	0.000
63	A	81	LEU	0	0.030	0.006	54.349	0.060	0.060	0.000	0.000	0.000	0.000
64	A	82	GLN	0	-0.040	-0.003	56.234	0.033	0.033	0.000	0.000	0.000	0.000
65	A	83	ILE	0	-0.022	0.008	53.452	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	84	ALA	0	0.008	0.001	52.667	0.020	0.020	0.000	0.000	0.000	0.000
67	A	85	ASN	0	-0.096	-0.064	53.898	0.042	0.042	0.000	0.000	0.000	0.000
68	A	86	GLY	0	0.009	0.013	56.488	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	87	ILE	0	-0.023	0.004	50.594	0.000	0.000	0.000	0.000	0.000	0.000
70	A	88	PRO	0	0.023	0.031	53.397	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.022	-0.027	51.668	0.044	0.044	0.000	0.000	0.000	0.000
72	A	90	SER	0	-0.022	-0.026	50.330	0.163	0.163	0.000	0.000	0.000	0.000
73	A	91	ALA	0	0.029	0.018	50.426	-0.133	-0.133	0.000	0.000	0.000	0.000
74	A	92	ILE	0	0.008	0.002	49.963	0.138	0.138	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.029	-0.003	45.641	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.893	0.943	47.535	-6.473	-6.473	0.000	0.000	0.000	0.000
77	A	95	THR	0	0.019	0.014	49.051	0.052	0.052	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.009	-0.010	47.529	0.009	0.009	0.000	0.000	0.000	0.000
79	A	97	ASN	0	0.067	0.029	50.957	0.054	0.054	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.029	-0.008	51.338	-0.139	-0.139	0.000	0.000	0.000	0.000
81	A	99	SER	0	0.019	-0.009	51.542	0.090	0.090	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.061	-0.023	46.821	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	101	ILE	0	-0.024	-0.006	44.397	0.109	0.109	0.000	0.000	0.000	0.000
84	A	102	GLN	0	-0.042	-0.041	48.479	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	103	GLN	0	-0.037	-0.017	47.570	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.013	-0.005	47.913	0.017	0.017	0.000	0.000	0.000	0.000
87	A	105	VAL	0	-0.041	-0.011	43.631	0.028	0.028	0.000	0.000	0.000	0.000
88	A	106	GLU	-1	-0.829	-0.876	37.323	8.253	8.253	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.008	-0.011	38.328	0.010	0.010	0.000	0.000	0.000	0.000
90	A	108	SER	0	-0.047	-0.055	35.536	0.013	0.013	0.000	0.000	0.000	0.000
91	A	109	VAL	0	0.049	0.027	36.994	0.042	0.042	0.000	0.000	0.000	0.000
92	A	110	MET	0	-0.040	0.002	39.150	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.010	-0.011	35.034	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	112	GLU	-1	-0.946	-0.971	34.859	8.756	8.756	0.000	0.000	0.000	0.000
95	A	113	GLN	0	-0.001	-0.009	37.306	0.038	0.038	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.006	0.005	40.564	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	115	LYS	1	0.856	0.923	30.950	-9.639	-9.639	0.000	0.000	0.000	0.000
98	A	116	LYS	1	0.835	0.911	38.056	-7.611	-7.611	0.000	0.000	0.000	0.000
99	A	117	ILE	0	0.008	-0.006	39.601	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	118	ILE	0	-0.004	-0.004	39.458	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	119	GLN	0	0.000	0.004	36.139	-0.161	-0.161	0.000	0.000	0.000	0.000
102	A	120	GLU	-1	-0.870	-0.930	39.819	7.283	7.283	0.000	0.000	0.000	0.000
103	A	121	VAL	0	-0.069	-0.032	43.352	-0.167	-0.167	0.000	0.000	0.000	0.000
104	A	122	LEU	0	-0.003	0.032	38.147	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	123	GLY	0	0.017	0.024	42.345	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	124	LEU	0	-0.040	-0.036	39.594	0.062	0.062	0.000	0.000	0.000	0.000
107	A	125	VAL	0	0.002	-0.004	36.599	0.130	0.130	0.000	0.000	0.000	0.000
108	A	126	ILE	0	-0.011	0.005	32.718	0.152	0.152	0.000	0.000	0.000	0.000
109	A	127	ASN	0	-0.065	-0.039	30.290	0.210	0.210	0.000	0.000	0.000	0.000
110	A	128	SER	0	0.028	-0.003	28.115	0.472	0.472	0.000	0.000	0.000	0.000
111	A	129	THR	0	0.017	-0.004	24.197	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	130	SER	0	-0.004	-0.006	25.242	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	131	PHE	0	0.054	0.051	27.305	-0.152	-0.152	0.000	0.000	0.000	0.000
114	A	132	TRP	0	0.039	-0.003	30.329	-0.236	-0.236	0.000	0.000	0.000	0.000
115	A	133	ASN	0	-0.027	-0.023	25.508	-0.354	-0.354	0.000	0.000	0.000	0.000
116	A	134	SER	0	-0.010	-0.009	29.550	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	135	VAL	0	-0.008	0.018	31.656	-0.206	-0.206	0.000	0.000	0.000	0.000
118	A	136	GLU	-1	-0.825	-0.894	30.893	9.751	9.751	0.000	0.000	0.000	0.000
119	A	137	ALA	0	-0.029	-0.019	30.866	-0.146	-0.146	0.000	0.000	0.000	0.000
120	A	138	THR	0	0.025	0.001	32.925	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	139	ILE	0	-0.009	0.002	36.386	-0.211	-0.211	0.000	0.000	0.000	0.000
122	A	140	LYS	1	0.875	0.926	30.456	-9.954	-9.954	0.000	0.000	0.000	0.000
123	A	141	GLY	0	0.036	0.036	36.365	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	142	THR	0	0.010	0.016	37.806	-0.214	-0.214	0.000	0.000	0.000	0.000
125	A	143	PHE	0	-0.014	-0.009	39.979	-0.236	-0.236	0.000	0.000	0.000	0.000
126	A	144	THR	0	-0.056	-0.031	36.802	0.068	0.068	0.000	0.000	0.000	0.000
127	A	145	ASN	0	-0.005	-0.006	34.057	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	146	LEU	0	0.031	0.021	38.455	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.820	-0.905	39.789	7.755	7.755	0.000	0.000	0.000	0.000
130	A	148	THR	0	-0.135	-0.080	36.552	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	149	GLN	0	-0.008	-0.006	39.604	0.031	0.031	0.000	0.000	0.000	0.000
132	A	150	ILE	0	-0.037	-0.014	42.348	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	151	ASP	-1	-0.969	-0.995	45.630	6.406	6.406	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.884	-0.934	42.324	7.220	7.220	0.000	0.000	0.000	0.000
135	A	153	ALA	0	-0.015	-0.003	45.874	-0.095	-0.095	0.000	0.000	0.000	0.000
136	A	154	TRP	0	-0.075	-0.021	40.487	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	155	ILE	0	-0.031	-0.017	45.031	0.020	0.020	0.000	0.000	0.000	0.000
138	A	156	PHE	0	0.008	0.017	47.538	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	157	TRP	0	0.081	0.001	46.195	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	158	HIS	0	0.005	0.012	52.190	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	159	SER	0	-0.021	-0.036	55.002	0.019	0.019	0.000	0.000	0.000	0.000
142	A	160	LEU	0	-0.014	0.021	52.675	0.012	0.012	0.000	0.000	0.000	0.000
143	A	161	SER	0	-0.048	-0.033	55.964	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	162	ALA	0	-0.025	-0.020	55.835	0.100	0.100	0.000	0.000	0.000	0.000
145	A	163	HIS	0	0.011	0.002	55.759	0.125	0.125	0.000	0.000	0.000	0.000
146	A	164	ASN	0	-0.026	-0.008	54.433	0.000	0.000	0.000	0.000	0.000	0.000
147	A	165	THR	0	0.018	-0.006	49.466	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.006	0.005	51.727	0.058	0.058	0.000	0.000	0.000	0.000
149	A	167	TYR	0	-0.020	-0.037	44.455	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	168	TYR	0	-0.028	-0.002	50.404	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	169	TYR	0	0.016	-0.010	40.687	0.060	0.060	0.000	0.000	0.000	0.000
152	A	170	ASN	0	-0.027	0.001	46.180	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	171	ILE	0	0.017	0.001	40.451	0.141	0.141	0.000	0.000	0.000	0.000
154	A	172	LEU	0	-0.016	0.000	41.944	-0.155	-0.155	0.000	0.000	0.000	0.000
155	A	173	PHE	0	0.029	0.026	36.839	0.191	0.191	0.000	0.000	0.000	0.000
156	A	174	SER	0	0.011	0.004	38.861	-0.191	-0.191	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.014	-0.008	34.471	0.275	0.275	0.000	0.000	0.000	0.000
158	A	176	GLN	0	0.042	0.003	36.619	-0.145	-0.145	0.000	0.000	0.000	0.000
159	A	177	ASN	0	-0.050	-0.060	32.093	0.003	0.003	0.000	0.000	0.000	0.000
160	A	178	GLU	-1	-0.892	-0.946	30.522	9.727	9.727	0.000	0.000	0.000	0.000
161	A	179	ASP	-1	-0.802	-0.863	33.132	9.220	9.220	0.000	0.000	0.000	0.000
162	A	180	THR	0	-0.026	-0.018	35.892	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	181	GLY	0	0.009	0.010	38.082	-0.236	-0.236	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.028	-0.013	39.668	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	183	VAL	0	-0.021	-0.010	42.387	-0.179	-0.179	0.000	0.000	0.000	0.000
166	A	184	MET	0	-0.014	0.017	40.379	0.217	0.217	0.000	0.000	0.000	0.000
167	A	185	ALA	0	-0.001	-0.009	41.091	-0.206	-0.206	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.015	-0.014	41.491	0.175	0.175	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.028	-0.007	41.719	-0.129	-0.129	0.000	0.000	0.000	0.000
170	A	188	PRO	0	0.007	0.014	43.558	0.121	0.121	0.000	0.000	0.000	0.000
171	A	189	LEU	0	-0.034	-0.022	42.083	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	190	ALA	0	0.030	0.018	45.906	0.020	0.020	0.000	0.000	0.000	0.000
173	A	191	PHE	0	-0.009	-0.016	42.613	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.795	-0.891	48.106	5.734	5.734	0.000	0.000	0.000	0.000
175	A	193	VAL	0	0.006	0.009	46.573	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	194	SER	0	-0.025	-0.030	49.909	-0.121	-0.121	0.000	0.000	0.000	0.000
177	A	195	VAL	0	0.031	0.015	47.765	0.094	0.094	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.845	-0.923	50.602	6.127	6.127	0.000	0.000	0.000	0.000
179	A	197	VAL	0	-0.011	0.000	48.470	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	198	GLU	-1	-0.753	-0.831	51.846	6.135	6.135	0.000	0.000	0.000	0.000
181	A	199	LYS	1	0.929	0.979	48.750	-6.215	-6.215	0.000	0.000	0.000	0.000
182	A	200	GLN	0	-0.022	-0.024	48.125	0.123	0.123	0.000	0.000	0.000	0.000
183	A	201	LYS	1	0.803	0.887	46.528	-6.096	-6.096	0.000	0.000	0.000	0.000
184	A	202	VAL	0	0.024	0.014	44.980	0.150	0.150	0.000	0.000	0.000	0.000
185	A	203	LEU	0	-0.030	-0.017	43.904	0.131	0.131	0.000	0.000	0.000	0.000
186	A	204	PHE	0	-0.042	-0.016	40.991	0.127	0.127	0.000	0.000	0.000	0.000
187	A	205	PHE	0	0.010	0.023	40.511	0.097	0.097	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.020	-0.042	35.829	0.271	0.271	0.000	0.000	0.000	0.000
189	A	207	ILE	0	-0.015	-0.036	32.963	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	208	LYS	1	0.970	0.980	32.030	-9.380	-9.380	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.829	-0.867	37.567	7.610	7.610	0.000	0.000	0.000	0.000
192	A	210	SER	0	0.000	-0.018	41.103	0.037	0.037	0.000	0.000	0.000	0.000
193	A	211	ALA	0	-0.004	0.013	44.040	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.832	0.920	47.444	-5.896	-5.896	0.000	0.000	0.000	0.000
195	A	213	TYR	0	0.048	0.020	43.799	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	214	GLU	-1	-0.823	-0.884	49.005	5.821	5.821	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.008	-0.002	46.133	0.042	0.042	0.000	0.000	0.000	0.000
198	A	216	LYS	1	0.861	0.937	49.404	-5.757	-5.757	0.000	0.000	0.000	0.000
199	A	217	MET	0	-0.017	0.003	44.281	0.089	0.089	0.000	0.000	0.000	0.000
200	A	218	LYS	1	0.738	0.864	49.147	-6.016	-6.016	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.034	0.014	46.439	0.117	0.117	0.000	0.000	0.000	0.000
202	A	220	LEU	0	-0.011	-0.015	47.920	-0.145	-0.145	0.000	0.000	0.000	0.000
203	A	221	THR	0	0.003	-0.013	44.053	0.116	0.116	0.000	0.000	0.000	0.000
204	A	222	LEU	0	-0.021	0.003	46.511	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	223	VAL	0	0.001	-0.008	44.276	0.197	0.197	0.000	0.000	0.000	0.000
206	A	224	GLN	0	0.035	0.007	45.905	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	225	ALA	0	-0.002	0.011	45.713	0.171	0.171	0.000	0.000	0.000	0.000
208	A	226	LEU	0	-0.028	0.002	39.944	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	227	HIS	0	-0.020	-0.007	44.542	-0.116	-0.116	0.000	0.000	0.000	0.000
210	A	228	SER	0	-0.039	-0.019	42.409	0.111	0.111	0.000	0.000	0.000	0.000
211	A	229	SER	0	-0.012	-0.012	43.042	-0.173	-0.173	0.000	0.000	0.000	0.000
212	A	230	ASN	0	-0.020	-0.009	40.111	0.265	0.265	0.000	0.000	0.000	0.000
213	A	231	ALA	0	-0.001	0.007	42.798	-0.080	-0.080	0.000	0.000	0.000	0.000
214	A	232	PRO	0	0.022	0.001	43.550	0.200	0.200	0.000	0.000	0.000	0.000
215	A	233	ILE	0	0.024	0.003	38.719	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	234	VAL	0	-0.003	-0.006	42.816	0.008	0.008	0.000	0.000	0.000	0.000
217	A	235	ASP	-1	-0.848	-0.934	45.688	6.271	6.271	0.000	0.000	0.000	0.000
218	A	236	ILE	0	-0.069	-0.026	42.325	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	237	PHE	0	0.009	-0.004	40.359	0.015	0.015	0.000	0.000	0.000	0.000
220	A	238	ASN	0	-0.026	0.012	46.349	-0.066	-0.066	0.000	0.000	0.000	0.000
221	A	239	VAL	0	-0.060	-0.004	48.807	-0.158	-0.158	0.000	0.000	0.000	0.000
222	A	240	ASN	0	0.015	0.007	50.215	0.079	0.079	0.000	0.000	0.000	0.000
223	A	241	ASN	0	-0.016	-0.030	51.338	0.146	0.146	0.000	0.000	0.000	0.000
224	A	242	TYR	0	-0.050	-0.024	53.706	-0.134	-0.134	0.000	0.000	0.000	0.000
225	A	243	ASN	0	-0.060	-0.041	56.170	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	244	LEU	0	0.021	0.027	51.613	0.011	0.011	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.080	-0.033	54.531	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:CYM)