FMO DATABASE

FMODB ID: 6YY5Z

Calculation Name: 5AOO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOO

Chain ID: C

ChEMBL ID:

UniProt ID: O91464

Base Structure: X-ray

Registration Date: 2023-09-21

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2162552.502109
FMO2-HF: Nuclear repulsion	2079484.837064
FMO2-HF: Total energy	-83067.665046
FMO2-MP2: Total energy	-83310.321819

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:HIS)

Summations of interaction energy for fragment #1(C:1:HIS)

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.
2.136	5.552	0.116	-1.47	-2.061	-0.001

Interaction energy analysis for fragmet #1(C:1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.014

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	LYS	1	0.932	0.965	3.189	-0.012	3.266	0.116	-1.452	-1.941	-0.001
4	C	4	THR	0	0.020	0.005	4.209	1.154	1.292	0.000	-0.018	-0.120	0.000
5	C	5	ARG	1	0.989	0.985	7.006	0.918	0.918	0.000	0.000	0.000	0.000
6	C	6	ALA	0	0.002	0.010	10.085	0.189	0.189	0.000	0.000	0.000	0.000
7	C	7	VAL	0	0.001	0.008	12.974	-0.030	-0.030	0.000	0.000	0.000	0.000
8	C	8	PRO	0	-0.008	-0.017	16.395	0.024	0.024	0.000	0.000	0.000	0.000
9	C	9	GLY	0	0.048	0.032	19.615	0.028	0.028	0.000	0.000	0.000	0.000
10	C	10	ALA	0	0.001	0.000	16.758	0.022	0.022	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.012	0.002	18.586	0.013	0.013	0.000	0.000	0.000	0.000
12	C	12	THR	0	-0.076	-0.034	20.330	0.038	0.038	0.000	0.000	0.000	0.000
13	C	13	PHE	0	0.041	0.025	23.071	0.004	0.004	0.000	0.000	0.000	0.000
14	C	14	GLY	0	0.019	0.005	25.499	-0.013	-0.013	0.000	0.000	0.000	0.000
15	C	15	SER	0	-0.016	-0.004	27.226	0.011	0.011	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.022	0.010	29.546	0.013	0.013	0.000	0.000	0.000	0.000
17	C	17	VAL	0	-0.035	-0.002	22.816	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	18	ALA	0	0.024	0.012	24.377	0.018	0.018	0.000	0.000	0.000	0.000
19	C	19	GLY	0	-0.019	-0.012	20.977	-0.016	-0.016	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.015	-0.030	20.120	-0.025	-0.025	0.000	0.000	0.000	0.000
21	C	21	GLU	-1	-0.947	-0.970	21.709	0.056	0.056	0.000	0.000	0.000	0.000
22	C	22	LEU	0	0.010	0.022	20.628	0.028	0.028	0.000	0.000	0.000	0.000
23	C	23	PRO	0	-0.039	-0.035	21.042	-0.016	-0.016	0.000	0.000	0.000	0.000
24	C	24	LEU	0	0.049	0.027	24.252	0.014	0.014	0.000	0.000	0.000	0.000
25	C	25	CYS	0	-0.040	-0.039	27.013	-0.013	-0.013	0.000	0.000	0.000	0.000
26	C	26	GLY	0	-0.012	0.009	26.273	0.009	0.009	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.005	0.012	27.252	0.016	0.016	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.968	0.986	29.830	-0.221	-0.221	0.000	0.000	0.000	0.000
29	C	29	ALA	0	0.011	0.005	30.928	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	30	TYR	0	-0.002	-0.014	34.069	0.002	0.002	0.000	0.000	0.000	0.000
31	C	31	TYR	0	-0.018	-0.001	37.145	-0.005	-0.005	0.000	0.000	0.000	0.000
32	C	32	PRO	0	0.037	0.011	39.612	0.001	0.001	0.000	0.000	0.000	0.000
33	C	33	PRO	0	0.005	-0.005	43.385	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	34	ASN	0	0.012	0.000	42.344	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	ALA	0	0.030	0.014	46.568	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	36	TYR	0	-0.032	-0.011	48.340	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	37	ILE	0	-0.020	0.002	47.654	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	38	PRO	0	0.004	0.007	50.462	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	ALA	0	-0.018	-0.019	51.766	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	40	GLN	0	0.002	0.004	44.125	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	41	VAL	0	0.013	0.025	46.738	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	42	ARG	1	0.859	0.915	43.567	-0.038	-0.038	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.845	-0.918	43.487	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	44	TRP	0	0.049	0.007	42.871	0.001	0.001	0.000	0.000	0.000	0.000
45	C	45	LEU	0	-0.014	-0.004	47.065	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.816	-0.918	48.455	0.019	0.019	0.000	0.000	0.000	0.000
47	C	47	PHE	0	-0.029	-0.024	48.369	0.001	0.001	0.000	0.000	0.000	0.000
48	C	48	ALA	0	-0.008	-0.008	51.966	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	49	HIS	0	0.043	0.030	52.691	0.000	0.000	0.000	0.000	0.000	0.000
50	C	50	ARG	1	0.878	0.960	55.377	-0.009	-0.009	0.000	0.000	0.000	0.000
51	C	51	PRO	0	0.000	-0.011	57.535	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	52	GLY	0	0.053	0.000	59.891	0.001	0.001	0.000	0.000	0.000	0.000
53	C	53	LEU	0	-0.061	0.000	61.219	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.031	-0.014	62.731	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	55	ALA	0	-0.003	-0.002	64.106	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	56	THR	0	-0.015	0.005	67.741	0.001	0.001	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.015	-0.006	71.004	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	58	PRO	0	-0.008	-0.007	73.551	0.001	0.001	0.000	0.000	0.000	0.000
59	C	59	TRP	0	0.034	0.024	77.235	0.000	0.000	0.000	0.000	0.000	0.000
60	C	60	THR	0	-0.025	-0.026	80.111	0.001	0.001	0.000	0.000	0.000	0.000
61	C	61	MET	0	-0.035	-0.017	83.827	0.000	0.000	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.058	-0.021	86.802	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.798	-0.888	81.986	-0.012	-0.012	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.932	-0.971	84.979	-0.013	-0.013	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.032	-0.034	84.230	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	ALA	0	-0.060	-0.045	81.408	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	GLU	-1	-0.868	-0.910	80.437	-0.018	-0.018	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.905	0.946	73.218	0.023	0.023	0.000	0.000	0.000	0.000
69	C	69	LEU	0	0.012	0.011	75.802	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	GLY	0	-0.008	-0.012	71.853	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	ILE	0	-0.047	-0.032	68.781	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	PHE	0	0.002	0.011	62.436	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	PRO	0	0.047	0.032	62.107	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	VAL	0	0.007	-0.006	58.804	0.001	0.001	0.000	0.000	0.000	0.000
75	C	75	SER	0	0.019	-0.003	57.365	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	76	PRO	0	-0.015	0.002	53.331	0.003	0.003	0.000	0.000	0.000	0.000
77	C	77	SER	0	0.001	0.006	55.380	0.001	0.001	0.000	0.000	0.000	0.000
78	C	78	ALA	0	-0.009	-0.004	58.028	0.002	0.002	0.000	0.000	0.000	0.000
79	C	79	ILE	0	-0.017	-0.017	55.066	0.002	0.002	0.000	0.000	0.000	0.000
80	C	80	ALA	0	-0.005	-0.006	53.270	0.002	0.002	0.000	0.000	0.000	0.000
81	C	81	GLY	0	0.011	-0.003	54.933	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	THR	0	-0.016	0.002	57.606	0.001	0.001	0.000	0.000	0.000	0.000
83	C	83	GLY	0	0.030	0.024	58.308	0.001	0.001	0.000	0.000	0.000	0.000
84	C	84	ALA	0	-0.011	0.007	58.628	0.002	0.002	0.000	0.000	0.000	0.000
85	C	85	PRO	0	0.038	0.023	54.912	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	86	ILE	0	0.034	0.016	53.456	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	87	SER	0	-0.056	-0.030	53.235	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	88	TYR	0	0.038	0.025	47.054	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	89	VAL	0	0.004	0.001	48.138	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	90	ILE	0	-0.026	-0.018	48.430	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	91	SER	0	-0.046	-0.026	49.251	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	92	LEU	0	0.017	0.023	44.580	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	93	PHE	0	-0.054	-0.022	41.733	-0.004	-0.004	0.000	0.000	0.000	0.000
94	C	94	SER	0	0.043	0.021	43.471	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	95	GLN	0	-0.016	-0.004	44.376	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	TRP	0	0.029	0.015	47.511	0.004	0.004	0.000	0.000	0.000	0.000
97	C	97	ARG	1	0.916	0.956	46.957	0.032	0.032	0.000	0.000	0.000	0.000
98	C	98	GLY	0	0.053	0.029	52.244	0.003	0.003	0.000	0.000	0.000	0.000
99	C	99	GLU	-1	-0.861	-0.927	54.697	-0.023	-0.023	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.036	-0.010	56.428	0.001	0.001	0.000	0.000	0.000	0.000
101	C	101	ALA	0	0.008	0.004	59.371	0.000	0.000	0.000	0.000	0.000	0.000
102	C	102	ALA	0	0.016	0.014	61.743	0.000	0.000	0.000	0.000	0.000	0.000
103	C	103	HIS	1	0.829	0.887	61.923	0.006	0.006	0.000	0.000	0.000	0.000
104	C	104	LEU	0	0.006	0.017	66.981	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	LEU	0	-0.001	0.005	70.118	0.001	0.001	0.000	0.000	0.000	0.000
106	C	106	PHE	0	0.071	0.024	71.908	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	107	THR	0	-0.115	-0.058	73.710	0.001	0.001	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.022	0.021	76.574	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	SER	0	-0.005	-0.006	80.247	0.001	0.001	0.000	0.000	0.000	0.000
110	C	110	ALA	0	0.040	0.011	83.151	0.000	0.000	0.000	0.000	0.000	0.000
111	C	111	GLN	0	-0.048	-0.037	84.165	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	HIS	0	-0.030	-0.015	83.734	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	TYR	0	0.039	0.020	84.646	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	GLY	0	0.056	0.021	83.964	0.000	0.000	0.000	0.000	0.000	0.000
115	C	115	ARG	1	0.912	0.962	80.718	0.008	0.008	0.000	0.000	0.000	0.000
116	C	116	LEU	0	0.039	0.043	76.463	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	117	VAL	0	-0.054	-0.031	75.743	0.000	0.000	0.000	0.000	0.000	0.000
118	C	118	VAL	0	0.012	0.018	69.999	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	119	CYS	0	-0.033	-0.021	71.659	0.000	0.000	0.000	0.000	0.000	0.000
120	C	120	TYR	0	0.063	0.019	61.862	0.000	0.000	0.000	0.000	0.000	0.000
121	C	121	THR	0	-0.015	-0.014	67.717	0.000	0.000	0.000	0.000	0.000	0.000
122	C	122	PRO	0	0.018	-0.002	63.735	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	123	ALA	0	-0.010	0.000	61.147	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	ALA	0	0.006	0.002	63.294	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PRO	0	-0.023	-0.015	65.128	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	GLN	0	0.004	0.001	66.148	0.001	0.001	0.000	0.000	0.000	0.000
127	C	127	PRO	0	-0.027	0.002	67.944	0.001	0.001	0.000	0.000	0.000	0.000
128	C	128	PRO	0	-0.017	0.002	69.656	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	SER	0	-0.030	-0.033	72.868	0.001	0.001	0.000	0.000	0.000	0.000
130	C	130	THR	0	0.009	0.002	75.896	0.001	0.001	0.000	0.000	0.000	0.000
131	C	131	MET	0	0.059	0.052	76.926	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	GLN	0	-0.001	-0.018	77.597	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	133	GLU	-1	-0.854	-0.909	74.740	-0.028	-0.028	0.000	0.000	0.000	0.000
134	C	134	ALA	0	0.037	0.011	73.325	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	MET	0	-0.058	-0.022	73.348	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.904	0.970	74.299	0.027	0.027	0.000	0.000	0.000	0.000
137	C	137	GLY	0	-0.012	0.003	70.619	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.038	-0.017	67.751	0.001	0.001	0.000	0.000	0.000	0.000
139	C	139	TYR	0	0.027	0.013	70.135	0.001	0.001	0.000	0.000	0.000	0.000
140	C	140	THR	0	0.002	-0.004	71.888	0.001	0.001	0.000	0.000	0.000	0.000
141	C	141	VAL	0	-0.029	-0.015	74.004	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	TRP	0	0.017	0.002	75.002	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	ASP	-1	-0.921	-0.965	77.131	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	144	VAL	0	-0.021	-0.018	77.915	0.001	0.001	0.000	0.000	0.000	0.000
145	C	145	ASN	0	-0.067	-0.019	79.286	0.001	0.001	0.000	0.000	0.000	0.000
146	C	146	ALA	0	0.054	0.016	78.342	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	ALA	0	-0.035	0.007	74.460	0.001	0.001	0.000	0.000	0.000	0.000
148	C	148	SER	0	0.004	-0.018	73.314	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	149	THR	0	-0.020	-0.014	68.717	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	150	LEU	0	-0.017	0.019	70.727	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	GLU	-1	-0.859	-0.941	66.156	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	152	PHE	0	-0.012	-0.005	66.805	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	153	THR	0	0.004	-0.005	62.427	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	ILE	0	-0.003	0.002	61.867	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	155	PRO	0	-0.014	-0.014	61.199	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	PHE	0	0.016	0.010	53.535	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	157	ILE	0	-0.027	-0.002	58.710	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.045	-0.044	54.932	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	159	ASN	0	0.001	0.007	56.079	0.001	0.001	0.000	0.000	0.000	0.000
160	C	160	SER	0	-0.032	-0.021	51.232	-0.002	-0.002	0.000	0.000	0.000	0.000
161	C	161	TYR	0	0.005	-0.001	49.361	0.003	0.003	0.000	0.000	0.000	0.000
162	C	162	TRP	0	-0.002	-0.006	45.851	0.003	0.003	0.000	0.000	0.000	0.000
163	C	163	LYS	1	0.836	0.967	50.081	0.046	0.046	0.000	0.000	0.000	0.000
164	C	164	THR	0	-0.013	-0.045	48.003	0.001	0.001	0.000	0.000	0.000	0.000
165	C	165	VAL	0	-0.038	-0.021	48.798	0.003	0.003	0.000	0.000	0.000	0.000
166	C	166	ASP	-1	-0.856	-0.938	49.283	-0.067	-0.067	0.000	0.000	0.000	0.000
167	C	167	VAL	0	-0.006	-0.011	50.786	0.001	0.001	0.000	0.000	0.000	0.000
168	C	168	ASN	0	-0.014	-0.005	50.009	0.004	0.004	0.000	0.000	0.000	0.000
169	C	169	ASN	0	-0.023	-0.008	52.722	0.002	0.002	0.000	0.000	0.000	0.000
170	C	170	PRO	0	-0.007	-0.003	54.328	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	ASP	-1	-0.899	-0.955	56.580	-0.050	-0.050	0.000	0.000	0.000	0.000
172	C	172	ALA	0	0.033	0.029	54.323	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	173	LEU	0	0.065	0.009	55.695	0.002	0.002	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.058	-0.041	49.956	0.002	0.002	0.000	0.000	0.000	0.000
175	C	175	SER	0	-0.014	0.013	52.220	0.000	0.000	0.000	0.000	0.000	0.000
176	C	176	THR	0	0.076	0.045	54.419	0.004	0.004	0.000	0.000	0.000	0.000
177	C	177	THR	0	-0.043	-0.026	57.443	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	178	GLY	0	0.025	0.011	59.843	0.001	0.001	0.000	0.000	0.000	0.000
179	C	179	TYR	0	-0.024	0.007	63.207	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	VAL	0	0.037	0.026	64.658	0.001	0.001	0.000	0.000	0.000	0.000
181	C	181	SER	0	-0.032	-0.017	67.344	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	ILE	0	-0.008	0.001	70.344	0.001	0.001	0.000	0.000	0.000	0.000
183	C	183	TRP	0	0.014	-0.016	73.630	0.000	0.000	0.000	0.000	0.000	0.000
184	C	184	VAL	0	0.021	0.022	77.295	0.001	0.001	0.000	0.000	0.000	0.000
185	C	185	GLN	0	-0.038	-0.032	79.919	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	186	ASN	0	-0.051	-0.037	82.005	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.091	0.029	84.110	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	LEU	0	-0.012	0.018	82.906	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	VAL	0	-0.001	-0.013	85.537	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	GLY	0	0.047	0.000	87.801	0.000	0.000	0.000	0.000	0.000	0.000
191	C	191	PRO	0	-0.040	-0.002	90.040	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	HIS	0	0.060	0.022	92.443	0.000	0.000	0.000	0.000	0.000	0.000
193	C	193	THR	0	-0.046	-0.031	93.501	0.001	0.001	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.007	0.029	88.850	0.001	0.001	0.000	0.000	0.000	0.000
195	C	195	PRO	0	-0.045	-0.035	85.211	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	ALA	0	0.076	0.043	87.107	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.030	-0.014	82.035	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	198	ALA	0	0.008	-0.002	80.488	0.001	0.001	0.000	0.000	0.000	0.000
199	C	199	LEU	0	-0.003	0.003	75.399	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	200	VAL	0	0.020	0.023	72.681	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	GLN	0	-0.020	-0.018	69.692	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.045	0.028	67.760	0.001	0.001	0.000	0.000	0.000	0.000
203	C	203	PHE	0	-0.016	-0.016	64.083	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ILE	0	-0.028	-0.018	59.892	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	205	SER	0	0.012	0.018	58.324	0.001	0.001	0.000	0.000	0.000	0.000
206	C	206	ALA	0	-0.018	-0.021	54.412	-0.002	-0.002	0.000	0.000	0.000	0.000
207	C	207	GLY	0	0.026	0.025	56.394	0.002	0.002	0.000	0.000	0.000	0.000
208	C	208	GLU	-1	-0.914	-0.986	55.218	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	SER	0	-0.046	-0.022	53.244	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	PHE	0	-0.046	-0.002	51.348	-0.004	-0.004	0.000	0.000	0.000	0.000
211	C	211	ASN	0	-0.018	-0.018	47.505	0.000	0.000	0.000	0.000	0.000	0.000
212	C	212	VAL	0	0.035	0.008	46.643	-0.003	-0.003	0.000	0.000	0.000	0.000
213	C	213	ARG	1	0.853	0.932	42.295	0.064	0.064	0.000	0.000	0.000	0.000
214	C	214	LEU	0	0.001	-0.010	39.271	-0.002	-0.002	0.000	0.000	0.000	0.000
215	C	215	MET	0	0.038	0.018	36.055	0.003	0.003	0.000	0.000	0.000	0.000
216	C	216	GLN	0	-0.032	-0.009	40.486	-0.012	-0.012	0.000	0.000	0.000	0.000
217	C	217	ASN	0	0.006	0.009	42.349	0.008	0.008	0.000	0.000	0.000	0.000
218	C	218	PRO	0	-0.020	-0.021	43.762	-0.002	-0.002	0.000	0.000	0.000	0.000
219	C	219	ALA	0	0.006	0.008	47.334	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.027	0.005	49.590	-0.002	-0.002	0.000	0.000	0.000	0.000

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