FMO DATABASE

FMODB ID: QY9LY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2318735.0156
FMO2-HF: Nuclear repulsion	2235070.987254
FMO2-HF: Total energy	-83664.028346
FMO2-MP2: Total energy	-83905.186146

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.
0.398	1.84	-0.023	-0.724	-0.695	-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 : -0.010 / q_NPA : -0.019

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	0.009	0.011	3.812	0.012	1.454	-0.023	-0.724	-0.695	-0.001
4	A	1	CYS	0	-0.002	0.005	6.993	0.257	0.257	0.000	0.000	0.000	0.000
5	A	2	GLN	0	0.056	0.022	9.500	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.013	0.008	12.987	0.039	0.039	0.000	0.000	0.000	0.000
7	A	4	ASN	0	-0.011	-0.019	15.326	0.042	0.042	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.118	0.044	18.092	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.964	0.990	20.156	0.082	0.082	0.000	0.000	0.000	0.000
10	A	7	GLN	0	-0.012	-0.017	16.348	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	8	LYS	1	1.019	1.036	15.635	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	9	MET	0	-0.002	-0.003	18.517	0.004	0.004	0.000	0.000	0.000	0.000
13	A	10	GLN	0	-0.024	-0.021	21.389	0.003	0.003	0.000	0.000	0.000	0.000
14	A	11	GLU	-1	-0.955	-0.963	15.586	-0.222	-0.222	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.033	0.014	19.961	0.003	0.003	0.000	0.000	0.000	0.000
16	A	13	ASN	0	-0.039	-0.019	21.768	0.012	0.012	0.000	0.000	0.000	0.000
17	A	14	ASN	0	-0.026	-0.025	21.710	0.015	0.015	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.834	-0.906	20.438	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	16	ILE	0	0.000	-0.002	22.824	0.009	0.009	0.000	0.000	0.000	0.000
20	A	17	ASN	0	-0.033	-0.025	26.140	0.011	0.011	0.000	0.000	0.000	0.000
21	A	18	MET	0	-0.008	-0.001	23.312	0.000	0.000	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.001	-0.009	23.175	0.011	0.011	0.000	0.000	0.000	0.000
23	A	20	GLN	0	0.018	0.015	27.183	0.009	0.009	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.015	0.011	29.177	0.002	0.002	0.000	0.000	0.000	0.000
25	A	22	VAL	0	0.009	0.011	27.062	0.002	0.002	0.000	0.000	0.000	0.000
26	A	23	ILE	0	-0.012	0.003	30.375	0.003	0.003	0.000	0.000	0.000	0.000
27	A	24	TYR	0	-0.019	-0.013	32.835	0.002	0.002	0.000	0.000	0.000	0.000
28	A	25	GLN	0	0.011	-0.010	31.950	0.002	0.002	0.000	0.000	0.000	0.000
29	A	26	ALA	0	0.020	0.016	33.364	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	SER	0	0.012	0.000	35.272	0.004	0.004	0.000	0.000	0.000	0.000
31	A	28	GLN	0	-0.041	-0.021	38.118	0.004	0.004	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.032	0.018	37.677	0.001	0.001	0.000	0.000	0.000	0.000
33	A	30	LEU	0	0.004	-0.005	37.563	0.001	0.001	0.000	0.000	0.000	0.000
34	A	31	ASN	0	-0.060	-0.032	40.946	0.004	0.004	0.000	0.000	0.000	0.000
35	A	32	CYS	0	-0.050	-0.014	42.772	0.000	0.000	0.000	0.000	0.000	0.000
36	A	33	CYS	0	-0.026	0.021	42.485	0.000	0.000	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.029	-0.026	45.403	0.002	0.002	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.856	-0.952	48.947	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.943	-0.976	48.399	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	37	GLU	-1	-0.977	-0.967	48.370	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	38	HIS	1	0.827	0.912	46.978	0.015	0.015	0.000	0.000	0.000	0.000
42	A	39	GLY	0	0.089	0.054	43.989	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.903	0.969	43.909	0.005	0.005	0.000	0.000	0.000	0.000
44	A	41	GLY	0	-0.038	-0.027	44.719	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.018	-0.021	42.102	0.001	0.001	0.000	0.000	0.000	0.000
46	A	43	LEU	0	0.030	-0.002	36.691	0.001	0.001	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.928	-0.964	37.223	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.842	-0.922	37.359	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	46	ALA	0	0.018	0.002	37.946	0.001	0.001	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.887	-0.967	32.611	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.017	0.003	33.237	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.760	-0.880	34.689	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.887	0.964	26.553	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.047	-0.029	28.460	0.003	0.003	0.000	0.000	0.000	0.000
55	A	52	LEU	0	0.004	0.017	30.358	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.002	0.009	31.562	0.001	0.001	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.018	-0.013	25.902	0.004	0.004	0.000	0.000	0.000	0.000
58	A	55	ALA	0	-0.002	0.006	27.281	0.004	0.004	0.000	0.000	0.000	0.000
59	A	56	THR	0	-0.021	-0.029	28.349	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.009	-0.006	28.852	0.002	0.002	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.987	0.976	21.728	0.007	0.007	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.907	0.941	25.244	0.011	0.011	0.000	0.000	0.000	0.000
63	A	60	THR	0	-0.035	-0.014	27.363	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.006	0.010	23.714	0.003	0.003	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.015	0.015	21.185	0.005	0.005	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.014	-0.011	24.344	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.903	-0.950	27.059	0.039	0.039	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.911	-0.964	19.223	0.072	0.072	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.013	0.000	23.952	0.000	0.000	0.000	0.000	0.000	0.000
70	A	67	ASN	0	-0.040	-0.043	25.135	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	68	LYS	1	0.958	0.980	23.375	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	69	LEU	0	0.053	0.018	19.977	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	70	LYS	1	0.843	0.941	23.975	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.085	-0.049	27.075	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.943	-0.949	21.352	0.077	0.077	0.000	0.000	0.000	0.000
76	A	73	GLY	0	-0.020	-0.007	25.912	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	74	PRO	0	-0.036	-0.033	25.442	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	75	GLN	0	0.008	0.017	18.446	0.010	0.010	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.915	0.950	9.710	-1.183	-1.183	0.000	0.000	0.000	0.000
80	A	91	GLY	0	0.044	0.026	15.504	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.081	-0.031	15.074	0.054	0.054	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.064	0.025	16.871	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	94	THR	0	-0.040	-0.021	18.876	0.013	0.013	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.004	0.004	20.746	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	96	SER	0	0.013	0.000	23.231	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.904	-0.965	25.661	0.079	0.079	0.000	0.000	0.000	0.000
87	A	98	ILE	0	0.027	0.019	26.441	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.933	0.955	30.351	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	100	LEU	0	0.020	0.010	34.105	0.003	0.003	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.009	0.016	36.554	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	102	LEU	0	-0.009	-0.007	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.930	0.975	42.944	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.053	0.010	46.643	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.872	-0.937	48.864	0.020	0.020	0.000	0.000	0.000	0.000
95	A	106	PHE	0	0.004	-0.001	44.082	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	107	VAL	0	0.044	0.016	45.139	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	108	CYS	0	-0.016	0.018	47.828	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	109	SER	0	-0.001	-0.005	50.867	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	110	THR	0	-0.104	-0.068	46.380	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	111	VAL	0	0.020	0.019	49.624	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	112	GLN	0	-0.039	-0.035	51.612	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.879	0.936	53.395	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	114	PRO	0	0.029	0.026	50.615	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.866	-0.920	50.121	0.001	0.001	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.120	-0.051	52.131	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.067	-0.058	47.437	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	ASN	0	0.021	0.044	43.519	0.001	0.001	0.000	0.000	0.000	0.000
108	A	119	TYR	0	-0.013	-0.034	42.558	0.001	0.001	0.000	0.000	0.000	0.000
109	A	120	TYR	0	-0.002	0.008	37.163	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	TYR	0	0.014	0.014	36.213	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.025	-0.001	30.518	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.017	0.008	28.707	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.009	-0.016	26.666	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.031	-0.016	23.808	0.005	0.005	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.930	0.958	23.193	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.002	0.017	20.049	0.003	0.003	0.000	0.000	0.000	0.000
117	A	128	GLY	0	0.058	0.027	19.277	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.010	-0.009	20.316	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.901	-0.951	16.188	0.008	0.008	0.000	0.000	0.000	0.000
120	A	131	ASN	0	-0.118	-0.048	15.378	0.030	0.030	0.000	0.000	0.000	0.000
121	A	132	MET	0	0.032	0.022	18.913	0.002	0.002	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.038	-0.013	20.812	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.019	0.015	22.694	0.003	0.003	0.000	0.000	0.000	0.000
124	A	135	THR	0	-0.007	0.009	25.805	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	136	PRO	0	0.000	-0.003	26.764	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.008	0.019	29.640	0.006	0.006	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.024	0.029	33.374	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.023	0.000	35.254	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	140	THR	0	0.020	-0.018	39.016	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	SER	0	-0.009	0.005	41.541	0.001	0.001	0.000	0.000	0.000	0.000
131	A	142	ASN	0	0.011	0.010	36.698	0.002	0.002	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.018	0.004	35.522	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	LEU	0	-0.035	-0.010	36.998	0.004	0.004	0.000	0.000	0.000	0.000
134	A	145	ASN	0	-0.019	0.004	36.783	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.025	-0.008	39.879	0.003	0.003	0.000	0.000	0.000	0.000
136	A	147	ASP	-1	-0.898	-0.949	42.427	0.033	0.033	0.000	0.000	0.000	0.000
137	A	148	ALA	0	0.004	0.003	37.857	0.001	0.001	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.052	-0.011	36.074	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	THR	0	-0.001	-0.006	32.111	0.006	0.006	0.000	0.000	0.000	0.000
140	A	151	PHE	0	0.013	0.001	29.199	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.013	-0.015	26.188	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	THR	0	-0.020	-0.011	23.334	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	THR	0	-0.007	0.004	20.014	0.005	0.005	0.000	0.000	0.000	0.000
144	A	155	PHE	0	-0.012	-0.010	19.972	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	156	THR	0	0.003	-0.003	15.158	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.014	0.013	15.889	0.016	0.016	0.000	0.000	0.000	0.000
147	A	158	GLN	0	0.007	-0.018	10.076	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.908	-0.959	9.680	1.384	1.384	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.030	0.002	13.011	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	161	SER	0	0.030	0.012	16.729	0.024	0.024	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.018	-0.028	19.563	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	163	ASP	-1	-0.891	-0.948	22.834	0.197	0.197	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.075	-0.027	21.279	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.889	-0.956	23.001	0.103	0.103	0.000	0.000	0.000	0.000
155	A	166	ILE	0	-0.085	-0.047	21.675	0.008	0.008	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.014	0.001	25.090	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	168	ILE	0	0.003	-0.004	27.117	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.878	-0.938	29.398	0.048	0.048	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.005	0.000	31.497	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.007	-0.017	31.629	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	172	SER	0	-0.027	-0.015	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	LEU	0	0.034	0.028	38.553	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	VAL	0	-0.024	-0.019	40.205	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	GLN	0	0.046	0.036	42.170	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.947	0.964	45.347	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.992	1.009	49.132	0.000	0.000	0.000	0.000	0.000	0.000
167	A	222	ALA	0	-0.001	-0.018	42.536	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	223	VAL	0	-0.008	0.002	36.680	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	224	ARG	1	0.925	0.974	39.065	0.010	0.010	0.000	0.000	0.000	0.000
170	A	225	THR	0	-0.025	-0.019	37.605	0.000	0.000	0.000	0.000	0.000	0.000
171	A	226	SER	0	-0.039	-0.042	35.430	0.000	0.000	0.000	0.000	0.000	0.000
172	A	227	ASN	0	-0.048	-0.048	37.575	0.004	0.004	0.000	0.000	0.000	0.000
173	A	228	PHE	0	-0.066	-0.022	35.710	0.002	0.002	0.000	0.000	0.000	0.000
174	A	229	ALA	0	0.026	0.019	37.685	0.001	0.001	0.000	0.000	0.000	0.000
175	A	230	LEU	0	-0.031	-0.021	34.431	0.001	0.001	0.000	0.000	0.000	0.000
176	A	231	VAL	0	-0.040	-0.049	37.454	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	232	GLY	0	0.066	0.017	37.143	0.000	0.000	0.000	0.000	0.000	0.000
178	A	233	SER	0	-0.041	-0.008	33.762	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	234	TYR	0	0.033	0.014	31.525	0.001	0.001	0.000	0.000	0.000	0.000
180	A	235	THR	0	0.042	0.036	28.604	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	236	LEU	0	-0.047	-0.017	26.966	0.000	0.000	0.000	0.000	0.000	0.000
182	A	237	SER	0	0.105	0.049	26.626	0.009	0.009	0.000	0.000	0.000	0.000
183	A	238	LEU	0	0.045	0.013	24.838	0.000	0.000	0.000	0.000	0.000	0.000
184	A	239	SER	0	-0.037	-0.022	27.166	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	240	SER	0	0.007	0.008	28.847	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	241	VAL	0	0.013	-0.008	25.742	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	242	GLY	0	-0.032	-0.006	28.596	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	243	ASN	0	-0.029	0.006	30.720	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	244	THR	0	-0.009	-0.024	31.392	0.003	0.003	0.000	0.000	0.000	0.000
190	A	245	LYS	1	0.928	0.973	33.359	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	246	PHE	0	-0.021	-0.004	31.176	0.002	0.002	0.000	0.000	0.000	0.000
192	A	247	VAL	0	0.025	0.006	36.028	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	248	LEU	0	-0.045	-0.006	34.710	0.003	0.003	0.000	0.000	0.000	0.000
194	A	249	ASP	-1	-0.861	-0.929	36.777	0.058	0.058	0.000	0.000	0.000	0.000
195	A	250	LYS	1	0.887	0.918	37.453	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	251	VAL	0	0.024	0.031	40.175	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	252	PRO	0	-0.042	-0.003	41.399	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	253	PHE	0	0.026	0.001	44.580	0.000	0.000	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.044	-0.022	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	255	SER	0	0.013	0.021	43.900	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	256	SER	0	0.025	-0.018	42.829	0.001	0.001	0.000	0.000	0.000	0.000
202	A	257	LEU	0	0.001	0.004	38.531	0.000	0.000	0.000	0.000	0.000	0.000
203	A	258	GLU	-1	-0.864	-0.937	42.067	0.042	0.042	0.000	0.000	0.000	0.000
204	A	259	GLY	0	-0.010	-0.003	41.442	0.000	0.000	0.000	0.000	0.000	0.000
205	A	260	HIS	0	-0.045	-0.023	38.650	0.005	0.005	0.000	0.000	0.000	0.000
206	A	261	ILE	0	0.000	0.000	31.898	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	262	TYR	0	-0.044	-0.029	34.193	0.003	0.003	0.000	0.000	0.000	0.000
208	A	263	LEU	0	0.000	0.001	28.047	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	264	LYS	1	0.946	0.986	26.852	-0.103	-0.103	0.000	0.000	0.000	0.000
210	A	265	ILE	0	0.029	0.006	24.871	0.007	0.007	0.000	0.000	0.000	0.000
211	A	266	LYS	1	0.909	0.960	22.318	-0.152	-0.152	0.000	0.000	0.000	0.000
212	A	267	CYS	0	0.025	0.008	21.169	0.017	0.017	0.000	0.000	0.000	0.000
213	A	268	GLN	0	-0.059	-0.007	16.854	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	269	VAL	0	0.061	0.036	18.645	0.043	0.043	0.000	0.000	0.000	0.000

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