FMO DATABASE

FMODB ID: QYKGY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2784193.968367
FMO2-HF: Nuclear repulsion	2695832.432865
FMO2-HF: Total energy	-88361.535502
FMO2-MP2: Total energy	-88623.658078

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.
9.831	11.43	-0.011	-0.833	-0.755	0.005

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 : -0.910 / q_NPA : -0.955

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	0.018	0.007	3.803	-0.611	0.988	-0.011	-0.833	-0.755	0.005
4	A	22	PRO	0	-0.004	-0.005	6.124	-1.804	-1.804	0.000	0.000	0.000	0.000
5	A	23	ILE	0	0.015	0.003	8.832	-1.403	-1.403	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.004	0.004	12.078	-0.834	-0.834	0.000	0.000	0.000	0.000
7	A	25	ARG	1	0.961	0.973	14.895	-16.296	-16.296	0.000	0.000	0.000	0.000
8	A	26	LYS	1	0.918	0.969	18.588	-11.511	-11.511	0.000	0.000	0.000	0.000
9	A	27	PRO	0	0.015	0.013	20.910	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	28	PHE	0	0.045	0.004	22.528	-0.541	-0.541	0.000	0.000	0.000	0.000
11	A	29	LYS	1	0.944	0.975	24.685	-10.681	-10.681	0.000	0.000	0.000	0.000
12	A	30	HIS	0	0.046	0.022	26.579	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	31	ILE	0	-0.022	-0.027	28.216	0.208	0.208	0.000	0.000	0.000	0.000
14	A	32	VAL	0	0.036	0.034	31.165	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.023	-0.021	33.699	0.025	0.025	0.000	0.000	0.000	0.000
16	A	34	THR	0	0.042	0.036	36.722	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	35	VAL	0	-0.024	-0.017	39.778	0.052	0.052	0.000	0.000	0.000	0.000
18	A	36	PRO	0	-0.028	-0.013	42.281	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	37	SER	0	0.031	0.006	46.089	0.030	0.030	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.004	-0.005	48.010	-0.107	-0.107	0.000	0.000	0.000	0.000
21	A	39	ASP	-1	-0.826	-0.910	50.719	5.617	5.617	0.000	0.000	0.000	0.000
22	A	40	LEU	0	-0.043	-0.021	50.802	0.122	0.122	0.000	0.000	0.000	0.000
23	A	41	ASP	-1	-0.813	-0.900	45.488	6.860	6.860	0.000	0.000	0.000	0.000
24	A	42	ASN	0	-0.044	-0.020	48.215	0.032	0.032	0.000	0.000	0.000	0.000
25	A	43	PHE	0	-0.002	-0.022	44.914	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	44	ASN	0	-0.009	0.026	39.180	0.174	0.174	0.000	0.000	0.000	0.000
27	A	45	THR	0	0.003	-0.015	39.943	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	46	VAL	0	-0.020	-0.002	34.929	0.250	0.250	0.000	0.000	0.000	0.000
29	A	47	PHE	0	0.000	-0.017	36.247	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	48	TYR	0	-0.019	0.007	29.241	0.489	0.489	0.000	0.000	0.000	0.000
31	A	49	VAL	0	0.033	0.016	34.357	-0.122	-0.122	0.000	0.000	0.000	0.000
32	A	50	GLN	0	0.005	0.018	33.464	0.153	0.153	0.000	0.000	0.000	0.000
33	A	51	PRO	0	0.032	-0.003	33.545	-0.206	-0.206	0.000	0.000	0.000	0.000
34	A	52	GLN	0	0.014	0.018	36.450	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	53	TYR	0	0.044	0.009	38.185	-0.280	-0.280	0.000	0.000	0.000	0.000
36	A	54	ILE	0	0.018	0.020	36.060	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	55	ASN	0	0.031	0.002	40.329	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	56	GLN	0	0.005	-0.005	43.599	0.023	0.023	0.000	0.000	0.000	0.000
39	A	57	ALA	0	0.011	-0.002	41.166	-0.116	-0.116	0.000	0.000	0.000	0.000
40	A	58	LEU	0	0.009	0.000	43.079	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	59	HIS	0	-0.036	-0.010	44.682	-0.240	-0.240	0.000	0.000	0.000	0.000
42	A	60	LEU	0	-0.014	-0.015	45.259	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.001	-0.005	44.454	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	62	ASN	0	0.008	-0.003	46.583	0.011	0.011	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.008	0.001	49.554	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	64	PHE	0	-0.029	-0.028	48.467	-0.133	-0.133	0.000	0.000	0.000	0.000
47	A	65	GLN	0	0.042	0.027	47.645	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	66	GLY	0	-0.015	0.009	51.873	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	67	ALA	0	-0.007	-0.010	52.821	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	68	ILE	0	-0.027	-0.006	50.524	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.864	-0.927	54.484	5.193	5.193	0.000	0.000	0.000	0.000
52	A	70	PRO	0	0.005	-0.011	57.325	0.041	0.041	0.000	0.000	0.000	0.000
53	A	71	LEU	0	-0.032	-0.004	58.450	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	72	ASN	0	-0.067	-0.050	59.094	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.010	0.013	53.607	0.069	0.069	0.000	0.000	0.000	0.000
56	A	74	ASN	0	-0.002	0.000	53.699	0.220	0.220	0.000	0.000	0.000	0.000
57	A	75	PHE	0	0.014	0.020	50.099	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	76	ASN	0	0.014	0.004	53.753	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	77	PHE	0	0.025	-0.004	52.448	0.029	0.029	0.000	0.000	0.000	0.000
60	A	78	GLU	-1	-0.853	-0.931	55.724	5.339	5.339	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.873	0.922	57.959	-5.402	-5.402	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.043	0.027	52.919	0.022	0.022	0.000	0.000	0.000	0.000
63	A	81	LEU	0	0.030	0.009	54.593	0.065	0.065	0.000	0.000	0.000	0.000
64	A	82	GLN	0	-0.046	-0.011	56.374	0.017	0.017	0.000	0.000	0.000	0.000
65	A	83	ILE	0	-0.020	0.004	53.736	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	84	ALA	0	0.016	0.006	53.117	0.034	0.034	0.000	0.000	0.000	0.000
67	A	85	ASN	0	-0.107	-0.066	54.271	0.049	0.049	0.000	0.000	0.000	0.000
68	A	86	GLY	0	0.015	0.014	56.502	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	87	ILE	0	-0.039	-0.007	50.849	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	88	PRO	0	0.018	0.019	53.561	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.023	-0.024	51.833	0.050	0.050	0.000	0.000	0.000	0.000
72	A	90	SER	0	0.010	-0.004	50.448	0.163	0.163	0.000	0.000	0.000	0.000
73	A	91	ALA	0	0.013	0.005	50.427	-0.132	-0.132	0.000	0.000	0.000	0.000
74	A	92	ILE	0	0.007	0.003	49.995	0.147	0.147	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.025	-0.002	45.918	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.900	0.949	47.641	-6.435	-6.435	0.000	0.000	0.000	0.000
77	A	95	THR	0	0.020	0.016	49.137	0.062	0.062	0.000	0.000	0.000	0.000
78	A	96	LEU	0	0.001	-0.009	47.596	0.002	0.002	0.000	0.000	0.000	0.000
79	A	97	ASN	0	0.029	0.006	51.034	0.050	0.050	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.030	-0.001	51.354	-0.137	-0.137	0.000	0.000	0.000	0.000
81	A	99	SER	0	0.024	-0.004	51.400	0.097	0.097	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.052	-0.028	46.620	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	101	ILE	0	-0.017	-0.008	44.477	0.106	0.106	0.000	0.000	0.000	0.000
84	A	102	GLN	0	-0.042	-0.036	48.527	-0.101	-0.101	0.000	0.000	0.000	0.000
85	A	103	GLN	0	-0.042	-0.022	47.356	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.015	0.010	47.394	0.008	0.008	0.000	0.000	0.000	0.000
87	A	105	VAL	0	-0.050	-0.021	43.467	0.024	0.024	0.000	0.000	0.000	0.000
88	A	106	GLU	-1	-0.820	-0.866	37.227	8.243	8.243	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.009	-0.026	38.262	0.042	0.042	0.000	0.000	0.000	0.000
90	A	108	SER	0	-0.065	-0.061	35.175	0.019	0.019	0.000	0.000	0.000	0.000
91	A	109	VAL	0	0.047	0.025	36.799	0.049	0.049	0.000	0.000	0.000	0.000
92	A	110	MET	0	-0.034	0.001	38.825	-0.113	-0.113	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.011	-0.014	35.074	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	112	GLU	-1	-0.933	-0.964	34.435	8.817	8.817	0.000	0.000	0.000	0.000
95	A	113	GLN	0	0.007	-0.001	37.291	0.036	0.036	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.017	0.007	40.422	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	115	LYS	1	0.865	0.928	30.895	-9.628	-9.628	0.000	0.000	0.000	0.000
98	A	116	LYS	1	0.856	0.930	38.081	-7.583	-7.583	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.005	-0.012	39.452	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	118	ILE	0	-0.010	-0.004	39.309	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	119	GLN	0	-0.007	-0.005	36.030	-0.186	-0.186	0.000	0.000	0.000	0.000
102	A	120	GLU	-1	-0.913	-0.944	39.539	7.178	7.178	0.000	0.000	0.000	0.000
103	A	121	VAL	0	-0.047	-0.034	42.938	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	122	LEU	0	-0.009	0.014	38.331	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	123	GLY	0	0.016	0.027	42.579	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	124	LEU	0	-0.053	-0.037	40.151	0.081	0.081	0.000	0.000	0.000	0.000
107	A	125	VAL	0	0.001	0.000	36.614	0.109	0.109	0.000	0.000	0.000	0.000
108	A	126	ILE	0	-0.002	0.003	32.944	0.074	0.074	0.000	0.000	0.000	0.000
109	A	127	ASN	0	-0.064	-0.045	30.153	0.261	0.261	0.000	0.000	0.000	0.000
110	A	128	SER	0	0.032	-0.019	28.112	0.314	0.314	0.000	0.000	0.000	0.000
111	A	129	THR	0	-0.003	0.001	23.815	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	130	SER	0	0.022	0.000	25.353	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	131	PHE	0	0.053	0.047	27.215	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	132	TRP	0	0.048	0.005	30.140	-0.260	-0.260	0.000	0.000	0.000	0.000
115	A	133	ASN	0	-0.031	-0.016	25.109	-0.300	-0.300	0.000	0.000	0.000	0.000
116	A	134	SER	0	-0.020	-0.011	29.352	-0.100	-0.100	0.000	0.000	0.000	0.000
117	A	135	VAL	0	-0.008	0.016	31.752	-0.200	-0.200	0.000	0.000	0.000	0.000
118	A	136	GLU	-1	-0.813	-0.886	30.718	9.731	9.731	0.000	0.000	0.000	0.000
119	A	137	ALA	0	-0.037	-0.019	30.740	-0.148	-0.148	0.000	0.000	0.000	0.000
120	A	138	THR	0	0.030	-0.008	32.766	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	139	ILE	0	-0.009	0.003	36.182	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	140	LYS	1	0.894	0.940	30.508	-9.990	-9.990	0.000	0.000	0.000	0.000
123	A	141	GLY	0	0.024	0.031	36.466	-0.126	-0.126	0.000	0.000	0.000	0.000
124	A	142	THR	0	-0.005	0.015	37.745	-0.208	-0.208	0.000	0.000	0.000	0.000
125	A	143	PHE	0	-0.022	-0.021	39.977	-0.234	-0.234	0.000	0.000	0.000	0.000
126	A	144	THR	0	-0.064	-0.033	36.889	0.042	0.042	0.000	0.000	0.000	0.000
127	A	145	ASN	0	0.018	0.000	34.170	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	146	LEU	0	0.027	0.014	38.635	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.852	-0.919	39.854	7.786	7.786	0.000	0.000	0.000	0.000
130	A	148	THR	0	-0.112	-0.059	37.091	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	149	GLN	0	-0.020	-0.013	39.659	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	150	ILE	0	-0.061	-0.025	42.484	-0.176	-0.176	0.000	0.000	0.000	0.000
133	A	151	ASP	-1	-0.937	-0.976	45.895	6.429	6.429	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.919	-0.941	42.464	7.264	7.264	0.000	0.000	0.000	0.000
135	A	153	ALA	0	0.005	-0.008	46.252	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	154	TRP	0	-0.075	-0.020	40.934	-0.124	-0.124	0.000	0.000	0.000	0.000
137	A	155	ILE	0	-0.019	-0.012	45.439	0.003	0.003	0.000	0.000	0.000	0.000
138	A	156	PHE	0	0.005	0.017	47.812	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	157	TRP	0	0.073	0.005	46.537	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	158	HIS	0	0.028	0.017	52.573	-0.185	-0.185	0.000	0.000	0.000	0.000
141	A	159	SER	0	-0.029	-0.036	55.346	0.021	0.021	0.000	0.000	0.000	0.000
142	A	160	LEU	0	-0.043	0.007	52.794	0.020	0.020	0.000	0.000	0.000	0.000
143	A	161	SER	0	-0.030	-0.016	55.974	-0.169	-0.169	0.000	0.000	0.000	0.000
144	A	162	ALA	0	-0.016	-0.012	55.756	0.098	0.098	0.000	0.000	0.000	0.000
145	A	163	HIS	0	0.006	-0.007	55.641	0.123	0.123	0.000	0.000	0.000	0.000
146	A	164	ASN	0	-0.034	-0.018	54.245	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	165	THR	0	0.022	-0.003	49.833	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.008	0.010	51.742	0.072	0.072	0.000	0.000	0.000	0.000
149	A	167	TYR	0	-0.025	-0.043	44.482	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	168	TYR	0	-0.041	-0.008	50.270	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	169	TYR	0	0.036	-0.007	40.797	0.062	0.062	0.000	0.000	0.000	0.000
152	A	170	ASN	0	-0.032	-0.002	46.555	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	171	ILE	0	0.019	0.001	40.503	0.128	0.128	0.000	0.000	0.000	0.000
154	A	172	LEU	0	0.003	0.015	42.182	-0.152	-0.152	0.000	0.000	0.000	0.000
155	A	173	PHE	0	0.000	0.006	36.633	0.219	0.219	0.000	0.000	0.000	0.000
156	A	174	SER	0	0.021	0.011	39.064	-0.201	-0.201	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.038	-0.020	34.600	0.260	0.260	0.000	0.000	0.000	0.000
158	A	176	GLN	0	0.036	-0.011	36.502	-0.154	-0.154	0.000	0.000	0.000	0.000
159	A	177	ASN	0	-0.043	-0.059	32.194	0.011	0.011	0.000	0.000	0.000	0.000
160	A	178	GLU	-1	-0.898	-0.948	31.072	9.605	9.605	0.000	0.000	0.000	0.000
161	A	179	ASP	-1	-0.798	-0.861	33.271	9.164	9.164	0.000	0.000	0.000	0.000
162	A	180	THR	0	-0.035	-0.018	36.087	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	181	GLY	0	0.007	0.016	38.362	-0.242	-0.242	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.026	-0.016	40.136	0.023	0.023	0.000	0.000	0.000	0.000
165	A	183	VAL	0	-0.006	0.001	42.596	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	184	MET	0	-0.024	0.011	40.243	0.203	0.203	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.004	-0.003	40.894	-0.195	-0.195	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.003	0.001	41.702	0.160	0.160	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.017	-0.022	41.744	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	188	PRO	0	0.000	0.017	43.896	0.112	0.112	0.000	0.000	0.000	0.000
171	A	189	LEU	0	-0.024	-0.018	42.041	-0.089	-0.089	0.000	0.000	0.000	0.000
172	A	190	ALA	0	0.046	0.026	45.855	0.035	0.035	0.000	0.000	0.000	0.000
173	A	191	PHE	0	0.001	-0.015	42.482	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.807	-0.872	47.892	5.732	5.732	0.000	0.000	0.000	0.000
175	A	193	VAL	0	0.013	0.003	46.206	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	194	SER	0	0.004	-0.007	49.600	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	195	VAL	0	0.009	-0.002	47.623	0.076	0.076	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.859	-0.927	50.615	6.104	6.104	0.000	0.000	0.000	0.000
179	A	197	VAL	0	0.001	0.001	48.237	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	198	GLU	-1	-0.819	-0.875	51.129	6.011	6.011	0.000	0.000	0.000	0.000
181	A	199	LYS	1	0.983	0.995	48.974	-6.186	-6.186	0.000	0.000	0.000	0.000
182	A	200	GLN	0	0.000	-0.005	48.096	0.124	0.124	0.000	0.000	0.000	0.000
183	A	201	LYS	1	0.823	0.900	46.555	-6.062	-6.062	0.000	0.000	0.000	0.000
184	A	202	VAL	0	0.009	0.013	44.969	0.148	0.148	0.000	0.000	0.000	0.000
185	A	203	LEU	0	-0.036	-0.023	43.824	0.142	0.142	0.000	0.000	0.000	0.000
186	A	204	PHE	0	-0.054	-0.016	40.888	0.121	0.121	0.000	0.000	0.000	0.000
187	A	205	PHE	0	0.021	0.024	40.829	0.077	0.077	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.037	-0.046	35.954	0.294	0.294	0.000	0.000	0.000	0.000
189	A	207	ILE	0	-0.007	-0.030	33.233	-0.094	-0.094	0.000	0.000	0.000	0.000
190	A	208	LYS	1	0.960	0.973	31.711	-9.444	-9.444	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.824	-0.863	37.315	7.629	7.629	0.000	0.000	0.000	0.000
192	A	210	SER	0	0.002	-0.014	40.956	0.031	0.031	0.000	0.000	0.000	0.000
193	A	211	ALA	0	-0.016	0.001	43.931	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.878	0.966	47.315	-5.877	-5.877	0.000	0.000	0.000	0.000
195	A	213	TYR	0	0.027	-0.006	43.844	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	214	GLU	-1	-0.848	-0.908	49.211	5.809	5.809	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.000	-0.004	46.153	0.038	0.038	0.000	0.000	0.000	0.000
198	A	216	LYS	1	0.857	0.936	49.439	-5.735	-5.735	0.000	0.000	0.000	0.000
199	A	217	MET	0	-0.019	0.002	44.296	0.092	0.092	0.000	0.000	0.000	0.000
200	A	218	LYS	1	0.756	0.868	49.159	-6.044	-6.044	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.028	0.010	46.461	0.108	0.108	0.000	0.000	0.000	0.000
202	A	220	LEU	0	-0.001	-0.011	47.907	-0.143	-0.143	0.000	0.000	0.000	0.000
203	A	221	THR	0	-0.011	-0.003	43.988	0.112	0.112	0.000	0.000	0.000	0.000
204	A	222	LEU	0	-0.031	0.002	46.587	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	223	VAL	0	0.023	0.005	44.378	0.171	0.171	0.000	0.000	0.000	0.000
206	A	224	GLN	0	0.042	0.011	46.074	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	225	ALA	0	-0.021	-0.001	45.952	0.168	0.168	0.000	0.000	0.000	0.000
208	A	226	LEU	0	-0.030	-0.002	40.052	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	227	HIS	0	-0.020	-0.007	44.677	-0.131	-0.131	0.000	0.000	0.000	0.000
210	A	228	SER	0	-0.039	-0.019	42.486	0.122	0.122	0.000	0.000	0.000	0.000
211	A	229	SER	0	-0.026	-0.022	42.882	-0.186	-0.186	0.000	0.000	0.000	0.000
212	A	230	ASN	0	-0.021	-0.018	40.796	0.292	0.292	0.000	0.000	0.000	0.000
213	A	231	ALA	0	-0.002	0.015	43.190	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	232	PRO	0	0.032	0.012	43.895	0.199	0.199	0.000	0.000	0.000	0.000
215	A	233	ILE	0	0.028	0.003	39.087	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	234	VAL	0	-0.001	-0.008	43.167	0.002	0.002	0.000	0.000	0.000	0.000
217	A	235	ASP	-1	-0.862	-0.939	45.921	6.276	6.276	0.000	0.000	0.000	0.000
218	A	236	ILE	0	-0.064	-0.029	42.821	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	237	PHE	0	-0.017	-0.014	40.317	0.006	0.006	0.000	0.000	0.000	0.000
220	A	238	ASN	0	0.002	0.012	46.348	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	239	VAL	0	-0.065	-0.009	49.197	-0.156	-0.156	0.000	0.000	0.000	0.000
222	A	240	ASN	0	0.011	0.006	50.491	0.084	0.084	0.000	0.000	0.000	0.000
223	A	241	ASN	0	-0.035	-0.032	51.467	0.140	0.140	0.000	0.000	0.000	0.000
224	A	242	TYR	0	-0.048	-0.030	53.854	-0.148	-0.148	0.000	0.000	0.000	0.000
225	A	243	ASN	0	-0.075	-0.035	56.227	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	244	LEU	0	0.039	0.022	51.816	0.060	0.060	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.054	-0.011	54.542	0.037	0.037	0.000	0.000	0.000	0.000

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