FMO DATABASE

FMODB ID: G6411

Calculation Name: 5HC1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HC1

Chain ID: A

ChEMBL ID:

UniProt ID: P19811

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2487168.247602
FMO2-HF: Nuclear repulsion	2401948.717408
FMO2-HF: Total energy	-85219.530194
FMO2-MP2: Total energy	-85464.758343

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-0.04	1.261	-0.02	-0.692	-0.589	-0.001

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.006

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	2	ASN	0	0.012	0.018	3.822	1.152	2.453	-0.020	-0.692	-0.589	-0.001
4	A	3	LYS	1	0.882	0.949	6.968	-0.359	-0.359	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.006	0.021	10.076	0.024	0.024	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.050	0.022	12.815	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	6	CYS	0	0.000	0.028	16.006	0.009	0.009	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.048	0.017	19.744	0.021	0.021	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.055	0.027	20.601	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.896	0.944	22.387	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.043	-0.010	23.106	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.034	0.006	21.092	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.007	-0.005	23.209	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.113	-0.065	25.650	0.001	0.001	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.061	-0.023	25.140	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.035	0.001	27.017	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	16	TYR	0	-0.041	-0.018	21.448	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	17	HIS	0	0.030	-0.010	23.092	0.012	0.012	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.004	-0.004	19.651	0.012	0.012	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.008	-0.008	14.654	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	PRO	0	-0.009	-0.004	12.202	0.035	0.035	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.820	-0.909	9.436	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.045	-0.022	11.091	0.125	0.125	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.003	-0.001	12.924	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.023	-0.009	15.382	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.027	-0.006	16.809	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	26	CYS	0	-0.036	-0.011	19.228	0.021	0.021	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.057	0.034	17.122	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.008	-0.016	16.550	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.000	0.001	15.710	0.010	0.010	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.961	0.975	11.562	-0.147	-0.147	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.875	-0.941	13.927	0.031	0.031	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.001	-0.012	16.766	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.028	0.000	15.293	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.938	-0.973	17.140	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.072	-0.032	19.092	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	TRP	0	-0.026	-0.014	21.132	0.011	0.011	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.006	0.011	20.772	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.040	0.001	16.233	0.017	0.017	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.018	0.014	16.956	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	40	SER	0	0.000	0.005	11.681	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.051	-0.039	9.517	0.040	0.040	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.917	-0.940	8.654	-0.930	-0.930	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.821	0.910	11.540	0.331	0.331	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.059	0.010	11.624	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	PRO	0	-0.005	-0.008	17.113	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.034	0.017	20.657	0.007	0.007	0.000	0.000	0.000	0.000
48	A	47	CYS	0	-0.034	-0.004	16.093	0.004	0.004	0.000	0.000	0.000	0.000
49	A	48	LEU	0	0.008	0.042	19.198	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	GLN	0	0.026	0.007	12.844	0.058	0.058	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.034	-0.023	14.748	0.023	0.023	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.003	-0.007	12.968	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.054	0.015	10.777	0.062	0.062	0.000	0.000	0.000	0.000
54	A	53	GLN	0	-0.006	-0.010	14.379	0.041	0.041	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.024	-0.001	16.417	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.015	0.005	15.469	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.059	-0.032	18.067	0.005	0.005	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.888	-0.952	21.741	-0.120	-0.120	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.023	-0.019	24.647	0.010	0.010	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.036	-0.019	20.068	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.909	0.957	22.552	0.067	0.067	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.003	0.013	22.393	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	CYS	0	-0.020	-0.014	22.419	0.014	0.014	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.014	-0.004	22.630	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.010	-0.012	23.571	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.068	0.066	22.841	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.048	-0.029	16.571	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	67	MET	0	0.007	0.004	17.278	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.008	0.011	11.441	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.001	-0.016	13.074	0.067	0.067	0.000	0.000	0.000	0.000
71	A	70	GLN	0	0.017	-0.019	13.531	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	71	SER	0	-0.037	0.006	16.451	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.005	-0.011	17.787	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.032	-0.017	16.310	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.008	-0.003	21.102	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.009	-0.007	23.147	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	THR	0	0.018	0.009	22.782	0.005	0.005	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.009	0.008	24.831	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.007	0.006	27.635	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.027	-0.010	21.439	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.043	-0.012	20.262	0.013	0.013	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.056	-0.067	19.686	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	TYR	0	0.009	-0.012	17.235	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	TRP	0	0.026	0.017	17.577	0.010	0.010	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.037	-0.014	17.949	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.003	0.006	18.381	0.002	0.002	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.838	-0.915	19.855	-0.082	-0.082	0.000	0.000	0.000	0.000
88	A	87	TRP	0	-0.036	-0.041	17.607	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.004	-0.010	22.202	0.012	0.012	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.861	-0.932	25.162	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.039	-0.017	22.135	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.917	0.963	22.491	0.076	0.076	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.026	0.023	22.428	0.004	0.004	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.889	0.937	24.236	0.077	0.077	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.009	0.006	26.012	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.009	0.009	23.288	0.007	0.007	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.024	-0.002	27.837	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.824	-0.935	29.376	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.084	-0.085	29.072	0.006	0.006	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.007	0.019	30.292	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.019	0.012	26.001	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.005	-0.015	28.125	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.006	-0.006	26.753	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.056	0.024	25.439	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.777	0.909	26.456	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.009	-0.007	29.273	0.005	0.005	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.868	-0.944	25.080	0.061	0.061	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.038	-0.018	24.676	0.011	0.011	0.000	0.000	0.000	0.000
109	A	108	ASN	0	-0.074	-0.028	27.461	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	109	SER	0	0.037	0.030	30.121	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.896	0.929	31.905	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.017	0.022	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.020	-0.001	33.524	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.043	-0.024	28.891	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.832	-0.891	31.173	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.845	-0.933	33.468	0.006	0.006	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.011	-0.015	35.597	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.755	-0.882	34.081	0.012	0.012	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.906	-0.946	37.019	0.014	0.014	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.899	0.949	39.626	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.009	0.009	39.288	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.047	0.015	40.787	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.015	-0.006	42.423	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.049	-0.029	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	124	HIS	1	0.817	0.913	43.146	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	PRO	0	0.074	0.036	45.467	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.060	-0.057	47.635	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.006	0.020	42.928	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.025	-0.001	42.885	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.032	-0.010	44.212	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.026	-0.012	47.145	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.826	-0.924	45.604	0.016	0.016	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.022	-0.013	48.341	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.050	-0.022	50.461	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.956	0.998	49.210	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.007	-0.001	46.768	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.011	-0.035	48.592	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.057	0.019	43.247	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	GLY	0	-0.002	-0.009	46.310	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.055	0.012	42.470	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.076	-0.022	42.441	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.043	0.014	41.507	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	PHE	0	0.019	0.023	36.661	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.036	-0.024	32.806	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.002	0.000	36.073	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.039	-0.004	37.966	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	GLN	0	0.032	0.003	41.662	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.016	-0.026	44.079	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.020	0.016	39.120	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	PRO	0	-0.007	0.001	42.247	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.028	0.008	40.183	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.029	-0.011	37.328	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.015	-0.008	36.255	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.019	0.031	35.584	0.003	0.003	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.075	0.006	33.100	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.900	-0.953	35.249	0.045	0.045	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.002	0.010	37.891	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.043	-0.019	37.866	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.002	-0.014	37.233	0.002	0.002	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.023	0.007	30.367	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	VAL	0	0.029	0.010	34.367	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.023	0.023	31.387	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.017	-0.016	30.723	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.047	-0.028	32.197	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.024	0.005	34.614	0.003	0.003	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.008	0.005	34.176	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	GLY	0	0.042	0.017	35.969	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.912	0.931	38.171	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.041	0.039	41.656	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.005	0.004	42.929	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.926	0.952	45.071	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.026	0.024	41.669	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.018	-0.002	43.298	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	173	CYS	0	0.026	0.011	41.927	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.036	-0.020	39.442	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.027	0.035	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.015	-0.001	36.041	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.773	-0.913	30.149	0.035	0.035	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.029	0.007	31.329	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	TYR	0	-0.039	-0.031	30.683	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.027	0.015	32.664	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.009	-0.007	34.807	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	182	SER	0	-0.054	-0.027	32.650	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	183	PHE	0	0.013	-0.010	34.682	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.840	-0.914	37.935	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	185	PRO	0	-0.004	-0.004	36.224	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.034	-0.014	35.735	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	LEU	0	-0.037	-0.033	41.711	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	HIS	0	-0.055	-0.022	43.734	0.002	0.002	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.079	-0.024	46.503	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.845	-0.934	48.249	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.061	-0.025	51.258	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.037	-0.020	52.256	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	SER	0	0.005	0.008	51.363	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	ARG	1	1.000	0.992	46.449	0.015	0.015	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.025	0.007	45.379	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	TYR	0	0.004	0.011	41.328	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.908	0.943	40.688	0.018	0.018	0.000	0.000	0.000	0.000
199	A	198	ILE	0	0.046	0.025	36.695	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	MET	0	-0.004	0.009	32.194	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.035	0.041	31.686	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.761	-0.884	27.771	0.012	0.012	0.000	0.000	0.000	0.000
203	A	202	PHE	0	0.007	-0.014	24.716	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.944	0.990	30.027	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	204	PRO	0	-0.017	-0.017	32.870	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	CYS	0	-0.064	-0.036	36.136	0.004	0.004	0.000	0.000	0.000	0.000
207	A	206	ARG	1	0.936	0.978	38.966	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.043	0.032	39.781	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	MET	0	-0.049	-0.009	42.507	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.013	-0.010	44.239	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	TRP	0	-0.004	0.006	47.155	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	ARG	1	0.997	0.998	49.495	0.011	0.011	0.000	0.000	0.000	0.000
213	A	212	ASN	0	-0.028	-0.022	49.389	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.012	0.015	50.199	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	THR	0	-0.026	-0.023	47.675	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	PHE	0	-0.009	-0.008	40.233	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	216	TYR	0	0.039	0.013	42.896	0.001	0.001	0.000	0.000	0.000	0.000
218	A	217	VAL	0	0.047	0.031	37.930	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.020	-0.018	41.171	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)