FMO DATABASE

FMODB ID: 49MYN

Calculation Name: 4XH3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XH3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NQW6

Base Structure: X-ray

Registration Date: 2023-09-20

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2323380.690304
FMO2-HF: Nuclear repulsion	2239715.147749
FMO2-HF: Total energy	-83665.542555
FMO2-MP2: Total energy	-83906.734759

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:-2:GLY)

Summations of interaction energy for fragment #1(A:-2: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.
0.403	1.556	-0.017	-0.606	-0.53	0.001

Interaction energy analysis for fragmet #1(A:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.016

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	0	MET	0	0.000	0.002	3.862	0.223	1.376	-0.017	-0.606	-0.530	0.001
4	A	1	CYS	0	-0.009	-0.003	7.081	0.149	0.149	0.000	0.000	0.000	0.000
5	A	2	GLN	0	0.033	0.022	9.940	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.029	0.007	13.393	0.044	0.044	0.000	0.000	0.000	0.000
7	A	4	ASN	0	-0.020	-0.021	15.432	0.021	0.021	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.083	0.033	18.142	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.970	0.992	20.281	0.029	0.029	0.000	0.000	0.000	0.000
10	A	7	GLN	0	-0.014	-0.007	16.197	0.006	0.006	0.000	0.000	0.000	0.000
11	A	8	LYS	1	0.916	0.947	15.803	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	9	MET	0	-0.020	-0.008	18.652	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	10	GLN	0	-0.025	-0.019	21.731	0.005	0.005	0.000	0.000	0.000	0.000
14	A	11	GLU	-1	-0.914	-0.962	15.701	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.001	0.006	19.933	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	13	ASN	0	-0.020	-0.011	21.864	0.004	0.004	0.000	0.000	0.000	0.000
17	A	14	ASN	0	-0.011	-0.004	22.063	0.010	0.010	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.738	-0.851	20.828	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	16	ILE	0	-0.019	-0.002	22.974	0.004	0.004	0.000	0.000	0.000	0.000
20	A	17	ASN	0	-0.044	-0.036	26.077	0.006	0.006	0.000	0.000	0.000	0.000
21	A	18	MET	0	-0.004	0.019	23.759	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	19	GLN	0	-0.014	-0.033	23.707	0.008	0.008	0.000	0.000	0.000	0.000
23	A	20	GLN	0	0.024	0.020	27.341	0.009	0.009	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.035	-0.011	29.544	0.002	0.002	0.000	0.000	0.000	0.000
25	A	22	VAL	0	0.014	0.007	27.250	0.002	0.002	0.000	0.000	0.000	0.000
26	A	23	ILE	0	0.001	0.008	30.301	0.003	0.003	0.000	0.000	0.000	0.000
27	A	24	TYR	0	-0.002	0.012	32.860	0.002	0.002	0.000	0.000	0.000	0.000
28	A	25	GLN	0	0.004	-0.008	31.609	0.000	0.000	0.000	0.000	0.000	0.000
29	A	26	ALA	0	0.017	0.016	33.303	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	SER	0	0.003	-0.015	35.315	0.004	0.004	0.000	0.000	0.000	0.000
31	A	28	GLN	0	0.015	0.003	38.249	0.004	0.004	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.018	0.015	37.712	0.001	0.001	0.000	0.000	0.000	0.000
33	A	30	LEU	0	0.007	-0.008	37.184	0.001	0.001	0.000	0.000	0.000	0.000
34	A	31	ASN	0	-0.067	-0.035	40.901	0.004	0.004	0.000	0.000	0.000	0.000
35	A	32	CYS	0	-0.047	-0.018	42.961	0.001	0.001	0.000	0.000	0.000	0.000
36	A	33	CYS	0	-0.055	0.008	42.319	0.000	0.000	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.036	-0.028	45.128	0.002	0.002	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.823	-0.927	48.786	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.795	-0.860	48.461	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	37	GLU	-1	-0.909	-0.926	48.922	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	38	HIS	1	0.762	0.865	47.331	0.024	0.024	0.000	0.000	0.000	0.000
42	A	39	GLY	0	0.096	0.058	44.092	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.892	0.958	43.948	0.015	0.015	0.000	0.000	0.000	0.000
44	A	41	GLY	0	-0.045	-0.028	44.475	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.006	-0.004	41.980	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	43	LEU	0	0.031	-0.001	36.512	0.001	0.001	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.924	-0.957	37.275	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.784	-0.880	37.345	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	46	ALA	0	0.013	0.002	37.864	0.001	0.001	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.788	-0.906	31.674	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.003	0.017	33.246	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.717	-0.854	34.619	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.800	0.892	26.973	0.042	0.042	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.036	-0.026	28.441	0.001	0.001	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.011	0.012	30.265	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.017	0.008	31.415	0.002	0.002	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.013	-0.011	25.713	0.004	0.004	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.012	0.015	27.025	0.003	0.003	0.000	0.000	0.000	0.000
59	A	56	THR	0	-0.023	-0.035	28.064	0.002	0.002	0.000	0.000	0.000	0.000
60	A	57	GLY	0	0.001	0.007	28.246	0.005	0.005	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.902	0.933	20.809	0.072	0.072	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.894	0.934	24.878	0.016	0.016	0.000	0.000	0.000	0.000
63	A	60	THR	0	-0.035	-0.022	27.100	0.002	0.002	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.023	0.016	23.292	0.005	0.005	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.010	0.005	20.405	0.008	0.008	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.016	-0.008	23.855	0.002	0.002	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.852	-0.927	26.882	0.038	0.038	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.835	-0.912	19.081	0.090	0.090	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.023	-0.006	23.632	0.006	0.006	0.000	0.000	0.000	0.000
70	A	67	ASN	0	-0.045	-0.035	25.241	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	68	LYS	1	0.887	0.943	22.319	-0.127	-0.127	0.000	0.000	0.000	0.000
72	A	69	LEU	0	0.034	0.005	20.217	0.000	0.000	0.000	0.000	0.000	0.000
73	A	70	LYS	1	0.809	0.909	24.331	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.074	-0.042	27.477	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.867	-0.903	22.278	0.138	0.138	0.000	0.000	0.000	0.000
76	A	73	GLY	0	-0.003	0.002	26.294	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	74	PRO	0	-0.034	-0.032	25.619	0.003	0.003	0.000	0.000	0.000	0.000
78	A	75	GLN	0	0.008	0.019	18.319	0.001	0.001	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.835	0.888	8.864	-1.113	-1.113	0.000	0.000	0.000	0.000
80	A	91	GLY	0	0.022	-0.002	14.801	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.074	-0.019	14.420	0.039	0.039	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.058	0.029	16.270	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	94	THR	0	-0.029	-0.015	17.937	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.020	0.038	20.181	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	SER	0	0.021	-0.006	22.768	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.801	-0.894	25.052	0.023	0.023	0.000	0.000	0.000	0.000
87	A	98	ILE	0	0.036	0.029	25.598	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.923	0.957	29.689	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	100	LEU	0	0.016	0.012	33.482	0.004	0.004	0.000	0.000	0.000	0.000
90	A	101	PRO	0	-0.012	0.013	36.022	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	102	LEU	0	-0.001	-0.002	39.679	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.854	0.916	42.662	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.046	0.008	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.850	-0.924	48.574	0.003	0.003	0.000	0.000	0.000	0.000
95	A	106	PHE	0	0.016	0.019	43.755	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	107	VAL	0	0.027	0.010	44.743	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	CYS	0	-0.024	-0.008	47.464	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	109	SER	0	-0.032	-0.030	50.705	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	110	THR	0	-0.094	-0.059	46.018	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	111	VAL	0	0.001	0.005	49.061	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	112	GLN	0	-0.015	-0.013	51.035	0.000	0.000	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.900	0.953	52.860	0.003	0.003	0.000	0.000	0.000	0.000
103	A	114	PRO	0	0.038	0.033	50.187	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.888	-0.948	49.918	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.069	-0.021	51.888	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.050	-0.055	47.321	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	ASN	0	0.005	0.037	43.165	0.001	0.001	0.000	0.000	0.000	0.000
108	A	119	TYR	0	-0.023	-0.032	42.725	0.002	0.002	0.000	0.000	0.000	0.000
109	A	120	TYR	0	0.007	0.011	37.322	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	TYR	0	0.017	0.008	36.030	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.006	0.003	30.372	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.003	0.002	28.561	0.005	0.005	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.010	-0.002	26.457	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.013	-0.007	23.440	0.006	0.006	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.863	0.910	22.760	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.030	0.018	19.352	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	GLY	0	0.049	0.034	18.780	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.009	-0.008	19.790	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.859	-0.917	15.659	0.025	0.025	0.000	0.000	0.000	0.000
120	A	131	ASN	0	-0.102	-0.054	14.951	0.018	0.018	0.000	0.000	0.000	0.000
121	A	132	MET	0	0.023	0.024	18.292	0.008	0.008	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.032	-0.010	20.394	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.023	0.003	22.347	0.009	0.009	0.000	0.000	0.000	0.000
124	A	135	THR	0	-0.022	0.000	25.340	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	136	PRO	0	0.013	0.001	26.745	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.001	0.024	29.497	0.006	0.006	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.007	0.010	33.232	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.006	-0.016	35.191	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	THR	0	0.049	-0.005	38.998	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	141	SER	0	-0.001	0.007	41.735	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	ASN	0	0.011	0.015	35.540	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.002	0.005	35.259	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	144	LEU	0	-0.023	0.000	36.761	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	ASN	0	-0.041	-0.025	35.987	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.013	-0.004	39.371	0.002	0.002	0.000	0.000	0.000	0.000
136	A	147	ASP	-1	-0.821	-0.924	40.664	0.009	0.009	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.009	-0.001	37.339	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.020	0.013	36.165	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	THR	0	0.008	0.003	31.969	0.004	0.004	0.000	0.000	0.000	0.000
140	A	151	PHE	0	0.020	-0.003	28.948	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.001	-0.008	26.153	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	THR	0	-0.005	0.003	23.150	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	154	THR	0	-0.033	-0.018	19.911	0.008	0.008	0.000	0.000	0.000	0.000
144	A	155	PHE	0	-0.015	-0.008	18.568	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	156	THR	0	-0.012	-0.013	14.379	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.002	0.009	15.088	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	158	GLN	0	0.004	-0.024	9.132	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.798	-0.875	9.663	1.180	1.180	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.021	0.010	12.511	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	161	SER	0	0.029	0.014	16.177	0.018	0.018	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.021	-0.023	19.100	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	163	ASP	-1	-0.913	-0.967	22.401	0.186	0.186	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.039	-0.007	20.737	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.826	-0.927	22.566	0.078	0.078	0.000	0.000	0.000	0.000
155	A	166	ILE	0	-0.112	-0.063	20.903	0.008	0.008	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.014	0.007	24.264	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.009	-0.003	26.713	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.829	-0.892	28.750	0.027	0.027	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.010	0.012	30.890	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.008	-0.031	31.145	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	172	SER	0	-0.068	-0.045	35.381	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	LEU	0	0.023	0.027	38.261	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	VAL	0	-0.016	-0.020	40.105	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	GLN	0	-0.038	-0.018	41.483	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.939	0.968	45.090	0.005	0.005	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.823	0.874	48.899	0.014	0.014	0.000	0.000	0.000	0.000
167	A	222	ALA	0	-0.013	-0.019	42.541	0.000	0.000	0.000	0.000	0.000	0.000
168	A	223	VAL	0	0.012	-0.001	36.591	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	224	ARG	1	0.822	0.915	38.651	0.022	0.022	0.000	0.000	0.000	0.000
170	A	225	THR	0	0.007	-0.007	37.630	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	226	SER	0	-0.006	-0.009	35.230	0.000	0.000	0.000	0.000	0.000	0.000
172	A	227	ASN	0	-0.065	-0.057	37.359	0.004	0.004	0.000	0.000	0.000	0.000
173	A	228	PHE	0	-0.036	-0.023	35.578	0.001	0.001	0.000	0.000	0.000	0.000
174	A	229	ALA	0	0.034	0.030	37.125	0.002	0.002	0.000	0.000	0.000	0.000
175	A	230	LEU	0	-0.028	-0.017	34.198	0.000	0.000	0.000	0.000	0.000	0.000
176	A	231	VAL	0	-0.036	-0.043	37.132	0.000	0.000	0.000	0.000	0.000	0.000
177	A	232	GLY	0	0.070	0.020	36.768	0.000	0.000	0.000	0.000	0.000	0.000
178	A	233	SER	0	-0.068	-0.017	33.048	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	234	TYR	0	0.042	0.016	31.153	0.001	0.001	0.000	0.000	0.000	0.000
180	A	235	THR	0	0.027	0.017	28.519	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	236	LEU	0	-0.028	0.003	26.399	0.002	0.002	0.000	0.000	0.000	0.000
182	A	237	SER	0	0.079	0.038	25.742	0.007	0.007	0.000	0.000	0.000	0.000
183	A	238	LEU	0	0.013	0.007	24.219	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	239	SER	0	-0.049	-0.030	26.248	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	240	SER	0	0.037	0.020	28.282	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	241	VAL	0	-0.008	-0.007	24.851	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	242	GLY	0	-0.010	0.003	27.773	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	243	ASN	0	-0.062	-0.019	29.986	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	244	THR	0	-0.010	-0.023	30.745	0.001	0.001	0.000	0.000	0.000	0.000
190	A	245	LYS	1	0.815	0.908	32.805	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	246	PHE	0	0.016	0.009	30.624	0.003	0.003	0.000	0.000	0.000	0.000
192	A	247	VAL	0	0.028	0.010	35.402	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	248	LEU	0	-0.054	-0.013	34.223	0.002	0.002	0.000	0.000	0.000	0.000
194	A	249	ASP	-1	-0.842	-0.923	35.476	0.039	0.039	0.000	0.000	0.000	0.000
195	A	250	LYS	1	0.861	0.895	34.974	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	251	VAL	0	0.016	0.027	39.558	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	252	PRO	0	-0.016	0.011	40.874	0.000	0.000	0.000	0.000	0.000	0.000
198	A	253	PHE	0	0.042	0.015	44.090	0.000	0.000	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.047	-0.023	47.674	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	255	SER	0	0.002	0.009	43.260	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	256	SER	0	0.003	-0.010	42.655	0.001	0.001	0.000	0.000	0.000	0.000
202	A	257	LEU	0	0.033	0.027	38.412	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	258	GLU	-1	-0.830	-0.893	41.367	0.019	0.019	0.000	0.000	0.000	0.000
204	A	259	GLY	0	0.015	0.009	41.146	0.000	0.000	0.000	0.000	0.000	0.000
205	A	260	HIS	0	-0.043	-0.035	37.682	0.004	0.004	0.000	0.000	0.000	0.000
206	A	261	ILE	0	0.002	0.001	31.156	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	262	TYR	0	-0.044	-0.037	33.692	0.004	0.004	0.000	0.000	0.000	0.000
208	A	263	LEU	0	-0.009	0.004	27.514	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	264	LYS	1	0.817	0.889	26.347	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	265	ILE	0	0.019	0.014	24.236	0.000	0.000	0.000	0.000	0.000	0.000
211	A	266	LYS	1	0.931	0.968	21.637	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	267	CYS	0	-0.017	-0.024	20.415	0.007	0.007	0.000	0.000	0.000	0.000
213	A	268	GLN	0	-0.010	0.011	16.053	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	269	VAL	0	0.039	0.024	17.896	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLY)