FMO DATABASE

FMODB ID: QY5LY

Calculation Name: 2HQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K8W3

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	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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3974402.327584
FMO2-HF: Nuclear repulsion	3863525.798779
FMO2-HF: Total energy	-110876.528805
FMO2-MP2: Total energy	-111204.24755

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.
-10.059	-13.007	14.842	-6.803	-5.092	-0.038

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 : -0.035 / q_NPA : -0.023

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	VAL	0	0.012	0.015	3.853	1.149	2.211	-0.009	-0.510	-0.543	0.001
4	A	3	GLY	0	0.027	0.014	6.070	0.244	0.244	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.049	-0.018	9.824	0.191	0.191	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.015	0.002	12.899	0.007	0.007	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.003	0.000	16.192	0.052	0.052	0.000	0.000	0.000	0.000
8	A	7	GLH	0	-0.038	-0.028	19.223	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.818	-0.925	22.996	-0.191	-0.191	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.067	-0.024	25.409	0.014	0.014	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.005	0.007	23.003	0.005	0.005	0.000	0.000	0.000	0.000
12	A	11	ASH	0	-0.054	-0.033	26.089	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.782	-0.846	23.983	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.066	0.030	23.778	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.090	0.028	22.901	0.005	0.005	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.065	-0.023	23.780	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	16	ASN	0	0.037	0.004	21.495	0.013	0.013	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.872	0.918	20.110	0.095	0.095	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.883	0.933	19.812	0.032	0.032	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.039	-0.008	16.586	0.010	0.010	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.083	-0.066	15.387	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.797	-0.887	15.679	-0.205	-0.205	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.059	0.030	14.632	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.047	-0.014	9.822	0.009	0.009	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.031	-0.021	11.106	-0.134	-0.134	0.000	0.000	0.000	0.000
26	A	25	ASN	0	0.037	0.012	12.815	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.043	-0.020	6.755	0.039	0.039	0.000	0.000	0.000	0.000
28	A	27	HIS	0	-0.063	-0.041	8.520	0.167	0.167	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.005	0.009	9.642	0.030	0.030	0.000	0.000	0.000	0.000
30	A	29	ASN	0	-0.111	-0.059	11.013	0.090	0.090	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.050	-0.017	6.208	0.253	0.253	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.949	-0.961	7.131	-0.885	-0.885	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.045	-0.019	2.781	-0.884	-0.429	0.589	-0.371	-0.673	-0.002
34	A	33	ASP	-1	-0.884	-0.931	5.161	-1.459	-1.324	-0.001	-0.008	-0.126	0.000
35	A	34	VAL	0	-0.025	-0.019	6.335	-0.718	-0.718	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.021	-0.006	9.011	0.265	0.265	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.013	-0.010	11.716	0.038	0.038	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.833	-0.905	14.644	-0.477	-0.477	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.830	-0.909	17.367	-0.309	-0.309	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.057	0.042	20.667	0.008	0.008	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.072	-0.031	18.585	0.021	0.021	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.053	-0.064	21.952	0.008	0.008	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.021	-0.016	24.014	0.014	0.014	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.760	-0.845	22.586	-0.103	-0.103	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.012	0.005	22.316	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.862	0.936	22.170	0.193	0.193	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.090	0.043	18.767	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.014	-0.019	17.805	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.779	0.892	18.709	0.203	0.203	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.821	0.882	16.376	0.404	0.404	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.003	0.011	13.172	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.856	0.949	13.300	0.165	0.165	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.798	-0.900	14.229	-0.460	-0.460	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.015	-0.003	10.647	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.013	0.016	9.584	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.977	-0.986	10.620	-0.550	-0.550	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.075	-0.037	11.784	0.020	0.020	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.035	-0.019	8.378	-0.164	-0.164	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.027	-0.020	5.919	-0.801	-0.801	0.000	0.000	0.000	0.000
60	A	59	ASN	0	0.018	-0.003	1.911	-7.952	-13.151	14.252	-5.737	-3.316	-0.037
61	A	60	LEU	0	-0.006	0.016	4.807	1.020	1.163	-0.001	-0.008	-0.134	0.000
62	A	61	ILE	0	0.010	0.002	6.115	-0.423	-0.423	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.052	0.019	7.924	0.233	0.233	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.008	-0.008	12.102	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	64	HIS	1	0.761	0.871	15.905	0.164	0.164	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.046	0.013	18.225	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.037	0.014	20.946	0.010	0.010	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.033	-0.017	22.993	0.011	0.011	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.001	-0.011	17.773	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.044	0.032	18.745	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.898	-0.933	20.133	0.012	0.012	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.046	-0.038	19.585	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.035	0.015	14.411	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.016	0.000	17.630	0.030	0.030	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.091	-0.069	20.274	0.008	0.008	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.067	-0.034	16.255	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	76	HIS	0	0.025	0.003	14.758	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.037	-0.016	15.321	0.055	0.055	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.118	-0.057	17.138	0.009	0.009	0.000	0.000	0.000	0.000
80	A	79	TYR	0	0.035	0.012	12.146	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	80	PRO	0	0.005	0.004	12.127	0.028	0.028	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.948	-0.977	9.701	0.049	0.049	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.025	0.000	7.400	0.072	0.072	0.000	0.000	0.000	0.000
84	A	83	HIS	0	-0.014	-0.010	7.320	0.221	0.221	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.027	-0.012	8.940	-0.257	-0.257	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.021	0.006	10.395	0.115	0.115	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.005	0.002	13.163	-0.089	-0.089	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.075	0.015	16.315	0.036	0.036	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.010	-0.026	18.850	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	GLY	0	-0.007	0.004	21.579	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-1.019	-1.006	22.261	0.084	0.084	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.007	-0.011	17.979	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.917	0.956	20.889	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.003	-0.010	18.470	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.888	-0.938	15.564	0.494	0.494	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.015	-0.004	11.366	0.072	0.072	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.005	-0.002	12.328	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.029	0.017	13.855	0.055	0.055	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.021	0.002	15.563	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.002	0.010	13.683	0.036	0.036	0.000	0.000	0.000	0.000
101	A	100	HIS	1	0.829	0.919	18.153	-0.139	-0.139	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.045	0.013	19.534	0.018	0.018	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.878	-0.932	23.504	0.075	0.075	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.003	-0.001	26.846	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.081	-0.068	29.682	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.012	0.007	30.041	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	106	MET	0	-0.009	0.002	28.287	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.039	0.021	31.474	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.003	0.000	34.421	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.021	-0.023	32.170	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.046	0.023	35.281	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.001	0.000	36.477	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	112	MET	0	-0.073	-0.016	39.177	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.010	0.005	37.634	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	ALA	0	-0.004	0.000	40.458	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.019	0.011	42.199	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.091	-0.055	43.386	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.032	-0.006	43.230	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.063	-0.049	46.105	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.949	-0.971	48.370	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.147	-0.099	51.438	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	HIS	0	-0.053	-0.017	50.313	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.796	0.920	49.611	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.050	0.030	44.002	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.009	0.000	44.040	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.052	-0.024	38.288	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ILE	0	0.002	0.010	39.390	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.035	0.042	36.159	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.015	0.020	33.951	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.007	-0.022	32.570	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.049	-0.037	36.283	0.003	0.003	0.000	0.000	0.000	0.000
132	A	131	TRP	0	-0.044	-0.014	29.284	0.004	0.004	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.013	-0.008	31.754	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.077	0.043	30.690	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.797	-0.884	31.072	0.016	0.016	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.036	-0.018	33.751	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.886	-0.954	36.753	0.031	0.031	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.040	0.023	36.033	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	PHE	0	-0.001	-0.001	37.087	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.033	-0.021	38.754	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.851	-0.897	40.145	0.039	0.039	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.020	-0.016	39.985	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	ALA	0	-0.014	-0.013	40.916	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.764	0.863	43.694	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	144	TYR	0	-0.029	-0.024	42.633	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	MET	0	-0.025	-0.011	43.535	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.031	-0.023	46.580	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.849	-0.898	48.753	0.023	0.023	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.031	-0.002	47.143	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.872	-0.934	47.818	0.008	0.008	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.037	0.015	44.234	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.056	-0.034	46.059	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.014	0.005	41.161	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.734	0.837	42.680	0.004	0.004	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.037	0.015	38.478	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.023	0.032	38.156	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.067	-0.034	39.759	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.941	-0.978	33.269	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	158	TRP	0	0.016	-0.018	29.939	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.008	-0.002	32.167	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.870	-0.933	34.644	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.053	-0.010	37.645	0.005	0.005	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.943	-0.955	39.283	-0.039	-0.039	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.892	0.951	42.197	0.024	0.024	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.020	-0.012	39.438	0.004	0.004	0.000	0.000	0.000	0.000
166	A	165	LEU	0	0.023	0.009	41.511	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.996	-0.983	44.040	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.010	-0.017	42.580	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.023	0.024	43.692	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.039	-0.033	45.553	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.970	-0.977	48.359	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.035	0.007	44.941	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	GLN	0	-0.019	-0.012	48.952	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.820	0.915	50.533	0.018	0.018	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.860	-0.905	50.956	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	GLN	0	-0.084	-0.057	53.072	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.013	0.020	46.166	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.702	-0.801	48.272	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.018	0.004	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	PHE	0	0.015	-0.001	41.914	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	TYR	0	-0.007	-0.028	32.572	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.015	0.013	36.617	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.028	0.026	33.688	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.067	0.014	31.946	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.810	-0.897	26.762	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.016	-0.004	30.168	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.048	-0.040	32.047	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	187	HIS	0	-0.034	-0.005	32.467	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.071	0.024	32.602	0.003	0.003	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.021	-0.018	35.376	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.034	0.018	38.182	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.012	0.013	35.942	0.003	0.003	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.880	-0.933	38.853	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.012	-0.005	40.831	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	ILE	0	-0.011	-0.006	40.688	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.784	0.885	39.537	0.043	0.043	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.990	-0.980	43.973	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.109	-0.061	46.791	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.040	-0.007	47.264	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.872	-0.907	46.410	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	200	PHE	0	0.007	-0.008	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	ALA	0	0.006	-0.010	38.823	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.024	0.006	35.156	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.055	0.000	33.381	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	204	TYR	0	-0.075	-0.058	29.640	0.004	0.004	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.019	0.023	24.656	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	206	GLY	0	-0.031	-0.031	25.495	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.789	-0.918	27.145	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	208	GLN	0	-0.070	-0.022	29.130	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.058	0.061	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.912	-0.966	31.778	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.131	-0.056	31.007	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.087	0.020	34.120	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	GLY	0	-0.009	0.014	37.317	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.083	-0.038	38.978	0.002	0.002	0.000	0.000	0.000	0.000
216	A	215	THR	0	0.066	0.033	40.811	0.003	0.003	0.000	0.000	0.000	0.000
217	A	216	ILE	0	-0.029	-0.008	34.734	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.054	0.035	38.208	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.013	-0.020	34.289	0.005	0.005	0.000	0.000	0.000	0.000
220	A	219	SER	0	-0.033	-0.019	31.375	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	220	THR	0	0.021	0.013	30.677	0.006	0.006	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.049	-0.013	25.092	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	222	GLN	0	0.055	0.014	23.137	0.021	0.021	0.000	0.000	0.000	0.000
224	A	223	HIS	0	0.027	0.016	20.014	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.038	-0.027	17.128	0.023	0.023	0.000	0.000	0.000	0.000
226	A	225	ASP	-1	-0.795	-0.890	15.836	-0.056	-0.056	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.857	-0.928	14.664	0.029	0.029	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.038	-0.022	14.567	0.060	0.060	0.000	0.000	0.000	0.000
229	A	228	TYR	0	-0.018	-0.011	11.940	0.089	0.089	0.000	0.000	0.000	0.000
230	A	229	VAL	0	0.033	0.020	10.127	0.061	0.061	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.014	0.001	10.024	0.192	0.192	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.003	-0.010	10.080	0.188	0.188	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.029	0.009	6.039	0.270	0.270	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.819	0.899	6.022	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.776	0.853	8.223	-0.277	-0.277	0.000	0.000	0.000	0.000
236	A	235	PHE	0	-0.012	-0.002	3.410	-0.011	0.257	0.007	-0.078	-0.197	0.000
237	A	236	GLN	0	0.018	0.011	3.715	0.182	0.370	0.005	-0.091	-0.103	0.000
238	A	237	GLU	-1	-0.901	-0.938	5.454	0.904	0.904	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.034	-0.013	8.248	-0.434	-0.434	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.908	0.957	9.939	-1.090	-1.090	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.015	0.020	9.766	-0.188	-0.188	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.840	-0.895	12.053	0.495	0.495	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.013	0.006	14.798	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	243	GLY	0	-0.013	-0.008	16.412	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	244	ASN	0	0.011	0.001	18.452	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.005	0.007	15.834	0.008	0.008	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.018	-0.030	19.907	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	247	TYR	0	-0.013	0.004	16.156	0.044	0.044	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.732	-0.852	21.988	0.078	0.078	0.000	0.000	0.000	0.000
250	A	249	PHE	0	0.011	-0.010	24.031	0.007	0.007	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.056	-0.037	25.421	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.873	-0.927	20.153	0.241	0.241	0.000	0.000	0.000	0.000
253	A	252	GLY	0	-0.041	-0.012	20.453	0.015	0.015	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.043	-0.031	17.647	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.001	0.005	21.007	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	255	SER	0	-0.031	-0.020	24.627	0.009	0.009	0.000	0.000	0.000	0.000
257	A	256	LEU	0	0.024	0.014	27.503	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.007	0.005	29.455	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-1.000	-0.996	30.852	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	259	PHE	0	0.002	-0.010	33.414	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	260	SER	0	0.019	0.014	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.036	-0.022	39.342	0.003	0.003	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.023	-0.018	42.194	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.001	0.010	40.174	0.001	0.001	0.000	0.000	0.000	0.000
265	A	264	PRO	0	0.012	0.003	43.299	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.834	-0.916	42.218	0.022	0.022	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.898	-0.950	42.881	0.022	0.022	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.027	-0.009	41.494	0.003	0.003	0.000	0.000	0.000	0.000
269	A	268	ARG	1	0.807	0.892	38.770	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.940	-0.955	38.796	0.039	0.039	0.000	0.000	0.000	0.000
271	A	270	GLN	0	-0.010	-0.006	39.780	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	ILE	0	0.014	-0.003	36.235	0.004	0.004	0.000	0.000	0.000	0.000
273	A	272	THR	0	-0.021	-0.027	34.400	0.005	0.005	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.914	-0.956	35.426	0.064	0.064	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.064	-0.016	37.362	0.006	0.006	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.009	0.011	31.147	0.006	0.006	0.000	0.000	0.000	0.000
277	A	276	SER	0	-0.014	-0.005	32.445	0.009	0.009	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.045	-0.039	33.473	0.009	0.009	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.084	-0.058	29.900	0.004	0.004	0.000	0.000	0.000	0.000
280	A	279	ILE	0	-0.019	-0.010	28.129	0.009	0.009	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.079	-0.038	30.027	0.012	0.012	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.068	-0.039	32.509	0.007	0.007	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.003	0.017	32.579	0.001	0.001	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.101	-0.057	33.437	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	284	PHE	0	0.077	0.041	33.474	0.001	0.001	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.002	0.009	38.397	0.001	0.001	0.000	0.000	0.000	0.000
287	A	286	HIS	0	-0.042	-0.012	40.632	-0.005	-0.005	0.000	0.000	0.000	0.000

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