FMO DATABASE

FMODB ID: 856LY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2487953.275163
FMO2-HF: Nuclear repulsion	2402733.150168
FMO2-HF: Total energy	-85220.124995
FMO2-MP2: Total energy	-85465.36176

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.
0.226	1.534	-0.02	-0.698	-0.59	-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 : 0.005 / 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	0.003	0.015	3.822	1.120	2.428	-0.020	-0.698	-0.590	-0.001
4	A	3	LYS	1	0.843	0.895	6.951	-0.220	-0.220	0.000	0.000	0.000	0.000
5	A	4	ILE	0	-0.010	0.016	10.076	0.020	0.020	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.060	0.030	12.815	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	6	CYS	0	0.009	0.027	16.006	0.005	0.005	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.033	0.011	19.744	0.021	0.021	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.028	0.013	20.419	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.876	0.915	22.388	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.034	-0.007	23.120	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.056	0.018	21.102	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.015	-0.010	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.114	-0.068	25.650	0.001	0.001	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.060	-0.018	25.055	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.032	0.000	27.018	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	16	TYR	0	-0.066	-0.046	21.338	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	17	HIS	0	0.024	-0.012	23.093	0.013	0.013	0.000	0.000	0.000	0.000
19	A	18	TYR	0	0.000	-0.001	19.719	0.012	0.012	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.017	-0.015	14.640	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	20	PRO	0	-0.003	-0.004	12.183	0.037	0.037	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.790	-0.858	9.201	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.027	-0.005	11.092	0.128	0.128	0.000	0.000	0.000	0.000
24	A	23	PRO	0	-0.007	-0.014	12.695	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.022	-0.002	15.383	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.024	-0.005	16.880	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	26	CYS	0	-0.040	-0.012	19.229	0.021	0.021	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.062	0.033	17.141	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.005	-0.013	16.551	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	29	PRO	0	-0.008	-0.001	15.711	0.010	0.010	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.922	0.924	11.484	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.836	-0.890	13.927	0.035	0.035	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.005	-0.019	16.766	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.027	0.002	15.287	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.921	-0.958	17.188	-0.114	-0.114	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.082	-0.041	19.092	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	TRP	0	-0.036	-0.015	21.131	0.011	0.011	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.019	0.016	20.773	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.041	-0.004	16.352	0.018	0.018	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.019	0.012	17.098	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.007	-0.015	11.961	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.043	-0.033	9.475	0.063	0.063	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.860	-0.895	8.636	-0.811	-0.811	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.820	0.913	11.540	0.330	0.330	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.001	-0.031	11.113	0.020	0.020	0.000	0.000	0.000	0.000
46	A	45	PRO	0	-0.006	-0.005	17.113	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.002	-0.004	20.681	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	CYS	0	-0.055	-0.012	16.033	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	LEU	0	0.024	0.038	19.206	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	GLN	0	0.006	-0.013	12.565	0.056	0.056	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.024	-0.016	14.846	0.022	0.022	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.012	0.006	12.960	-0.091	-0.091	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.045	0.011	10.720	0.061	0.061	0.000	0.000	0.000	0.000
54	A	53	GLN	0	-0.002	0.003	14.366	0.040	0.040	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.024	-0.004	16.417	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.005	0.006	15.405	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.059	-0.029	18.067	0.005	0.005	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.893	-0.958	21.741	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.020	-0.017	24.717	0.010	0.010	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.041	-0.027	20.098	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.882	0.921	22.552	0.070	0.070	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.006	0.015	22.392	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	62	CYS	0	-0.024	-0.013	22.406	0.014	0.014	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.001	0.000	22.615	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.020	-0.017	23.557	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.077	0.050	22.825	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.051	-0.029	16.502	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	67	MET	0	-0.002	0.003	17.099	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.001	0.013	11.414	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.003	-0.013	13.074	0.066	0.066	0.000	0.000	0.000	0.000
71	A	70	GLN	0	0.023	-0.017	13.531	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	71	SER	0	-0.046	0.007	16.452	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.012	-0.011	17.770	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.042	-0.020	16.314	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.007	-0.002	21.085	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.026	-0.012	23.131	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	THR	0	0.000	-0.001	23.094	0.004	0.004	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.009	0.013	24.816	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.012	0.009	27.621	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.029	-0.013	21.452	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.047	-0.012	20.705	0.013	0.013	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.041	-0.045	19.657	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	82	TYR	0	0.005	-0.011	17.180	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	83	TRP	0	0.022	0.007	17.577	0.011	0.011	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.019	-0.004	17.949	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.021	0.017	18.400	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.758	-0.840	19.855	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	87	TRP	0	-0.032	-0.029	17.385	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.025	-0.007	22.202	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.839	-0.910	25.131	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.036	-0.014	22.135	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.914	0.962	22.491	0.076	0.076	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.024	0.025	22.469	0.005	0.005	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.817	0.872	24.236	0.080	0.080	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.006	0.009	26.012	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.014	0.011	23.278	0.007	0.007	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.023	-0.005	27.837	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.801	-0.906	29.376	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.065	-0.059	29.061	0.006	0.006	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.019	0.012	30.292	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.026	0.009	26.118	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.015	-0.027	28.075	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.006	-0.015	26.736	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.028	0.016	25.425	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.763	0.890	26.438	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.015	-0.021	29.256	0.005	0.005	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.816	-0.898	25.031	0.059	0.059	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.025	-0.017	24.656	0.011	0.011	0.000	0.000	0.000	0.000
109	A	108	ASN	0	-0.082	-0.033	27.444	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	109	SER	0	0.039	0.028	30.023	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.905	0.934	31.888	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.022	0.025	32.508	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.016	0.000	33.508	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.046	-0.024	28.602	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.839	-0.891	31.158	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.801	-0.879	33.453	0.004	0.004	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.032	-0.007	35.576	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.752	-0.868	34.091	0.010	0.010	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.901	-0.945	37.003	0.013	0.013	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.845	0.895	39.611	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.008	0.014	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.046	0.014	40.667	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.011	-0.006	42.407	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.043	-0.025	44.082	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	HIS	1	0.790	0.897	42.741	0.004	0.004	0.000	0.000	0.000	0.000
126	A	125	PRO	0	0.070	0.032	45.451	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.063	-0.055	47.619	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.001	0.017	43.018	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.030	0.002	42.869	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.016	0.007	44.195	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.015	-0.008	47.128	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.819	-0.922	45.193	0.016	0.016	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.027	-0.008	48.324	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.042	-0.019	50.444	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.944	0.988	49.302	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.020	0.013	46.682	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.013	-0.022	48.576	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.053	0.008	43.212	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	GLY	0	-0.001	-0.010	46.314	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.040	0.005	42.469	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.079	-0.032	42.441	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.045	0.017	41.451	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	PHE	0	0.005	0.016	36.557	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.029	-0.023	32.798	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	PHE	0	-0.010	-0.006	35.899	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.051	-0.017	37.950	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	GLN	0	0.031	0.003	41.645	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.015	-0.024	44.062	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.020	0.019	39.205	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	PRO	0	-0.001	0.003	42.174	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.022	0.002	40.157	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.036	-0.010	37.726	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.019	-0.006	36.240	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.017	0.027	35.580	0.003	0.003	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.072	0.009	33.114	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.912	-0.959	35.250	0.045	0.045	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.003	0.011	37.892	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.029	-0.013	37.698	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.020	-0.021	37.227	0.002	0.002	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.024	0.006	30.512	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	VAL	0	0.030	0.010	34.368	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.027	0.028	31.382	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.011	-0.012	30.595	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.037	-0.020	32.197	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.022	0.005	34.615	0.003	0.003	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.006	0.005	34.135	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	GLY	0	0.050	0.023	35.969	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.907	0.925	38.172	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.037	0.039	41.657	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.006	0.006	42.930	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.923	0.949	45.071	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.026	0.025	41.692	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.017	-0.002	43.306	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	173	CYS	0	0.027	0.012	42.081	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.035	-0.023	39.403	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.024	0.036	35.273	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.020	0.003	36.028	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.749	-0.885	30.107	0.033	0.033	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.020	0.002	31.312	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	TYR	0	-0.029	-0.030	30.650	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.032	0.018	32.648	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.016	-0.004	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	182	SER	0	-0.063	-0.034	32.613	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	183	PHE	0	0.015	-0.011	34.667	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.801	-0.901	37.919	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	185	PRO	0	-0.005	-0.002	36.176	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.036	-0.014	35.552	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	LEU	0	-0.045	-0.035	41.655	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	HIS	0	-0.057	-0.027	43.693	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.067	-0.012	46.488	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.800	-0.910	48.249	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.095	-0.045	51.268	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.001	0.005	52.256	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	SER	0	0.023	0.011	51.349	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.952	0.978	45.818	0.015	0.015	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.033	0.002	45.383	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	TYR	0	0.006	0.013	41.365	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.915	0.947	40.695	0.019	0.019	0.000	0.000	0.000	0.000
199	A	198	ILE	0	0.039	0.021	36.615	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	MET	0	-0.009	0.001	32.248	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.041	0.040	31.501	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.772	-0.880	27.777	0.011	0.011	0.000	0.000	0.000	0.000
203	A	202	PHE	0	0.016	-0.009	24.565	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.911	0.973	30.027	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	204	PRO	0	-0.014	-0.020	32.870	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	CYS	0	-0.072	-0.028	36.171	0.004	0.004	0.000	0.000	0.000	0.000
207	A	206	ARG	1	0.948	0.981	38.966	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.043	0.028	39.659	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	MET	0	-0.042	-0.005	42.507	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	VAL	0	-0.004	-0.014	44.250	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	TRP	0	-0.002	0.003	47.155	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	ARG	1	0.931	0.959	49.477	0.012	0.012	0.000	0.000	0.000	0.000
213	A	212	ASN	0	-0.032	-0.020	49.361	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.001	0.016	50.165	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	THR	0	-0.023	-0.022	47.666	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	PHE	0	0.005	-0.004	40.254	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	216	TYR	0	0.048	0.015	42.887	0.001	0.001	0.000	0.000	0.000	0.000
218	A	217	VAL	0	0.043	0.028	37.927	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.021	-0.017	41.138	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)