FMO DATABASE

FMODB ID: R94L8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3975713.898716
FMO2-HF: Nuclear repulsion	3864839.639864
FMO2-HF: Total energy	-110874.258852
FMO2-MP2: Total energy	-111202.321182

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.
-7.463	-3.899	2.685	-2.808	-3.44	-0.009

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 : -0.004 / q_NPA : -0.002

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	0.007	0.012	3.800	1.315	2.461	-0.013	-0.535	-0.598	0.003
4	A	3	GLY	0	0.069	0.039	5.923	0.108	0.108	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.068	-0.028	9.422	0.202	0.202	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.025	-0.001	12.498	0.000	0.000	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.008	0.000	15.739	0.047	0.047	0.000	0.000	0.000	0.000
8	A	7	GLH	0	-0.039	-0.024	18.781	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.867	-0.935	22.454	-0.180	-0.180	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.044	0.034	25.675	0.014	0.014	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.058	-0.011	22.788	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	ASH	0	-0.078	-0.064	25.543	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.790	-0.870	23.728	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.048	0.013	23.920	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.080	0.027	22.917	0.004	0.004	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.018	0.017	24.133	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.013	-0.016	20.810	0.005	0.005	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.889	0.924	19.953	0.103	0.103	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.892	0.937	19.955	0.045	0.045	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.024	-0.001	16.349	0.003	0.003	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.077	-0.062	15.359	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.805	-0.892	15.967	-0.214	-0.214	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.046	0.026	14.704	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.045	-0.025	9.709	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.024	-0.019	11.280	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	25	ASN	0	0.036	0.013	12.888	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.029	0.009	6.952	0.025	0.025	0.000	0.000	0.000	0.000
28	A	27	HIS	0	-0.075	-0.057	8.152	0.163	0.163	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.048	0.009	9.171	0.029	0.029	0.000	0.000	0.000	0.000
30	A	29	ASN	0	-0.059	-0.055	11.578	0.025	0.025	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.071	-0.018	6.171	0.224	0.224	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.943	-0.977	6.329	-0.819	-0.819	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.049	-0.004	2.464	-0.650	-0.759	1.513	-0.616	-0.787	-0.003
34	A	33	ASP	-1	-0.869	-0.921	5.095	-1.315	-1.163	-0.001	-0.011	-0.139	0.000
35	A	34	VAL	0	-0.043	-0.034	6.495	-0.668	-0.668	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.020	-0.020	9.026	0.213	0.213	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.023	-0.007	11.522	0.040	0.040	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.886	-0.943	14.324	-0.520	-0.520	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.840	-0.913	16.894	-0.294	-0.294	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.017	0.018	20.126	0.003	0.003	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.028	-0.006	18.180	0.023	0.023	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.026	-0.054	21.607	0.009	0.009	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.012	-0.012	23.888	0.012	0.012	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.762	-0.845	22.883	-0.078	-0.078	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.021	0.002	22.460	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.843	0.925	22.312	0.176	0.176	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.088	0.040	19.055	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.004	-0.013	18.106	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.773	0.878	18.671	0.173	0.173	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.882	0.918	16.852	0.363	0.363	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.010	0.020	13.659	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.875	0.956	13.803	0.146	0.146	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.788	-0.880	14.519	-0.437	-0.437	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.005	0.012	10.927	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.031	0.022	9.644	-0.228	-0.228	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.995	-0.985	10.512	-0.473	-0.473	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.107	-0.062	11.492	0.004	0.004	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.033	-0.009	7.914	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.021	-0.016	5.916	-0.875	-0.875	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.012	-0.023	2.455	-5.674	-3.659	1.187	-1.564	-1.639	-0.009
61	A	60	LEU	0	-0.015	0.009	4.479	0.746	0.873	-0.001	-0.011	-0.114	0.000
62	A	61	ILE	0	0.024	0.007	5.939	-0.461	-0.461	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.033	0.011	7.840	0.201	0.201	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.035	0.004	11.832	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	64	HIS	1	0.773	0.878	15.580	0.156	0.156	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.045	0.015	17.860	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.047	0.008	20.265	0.013	0.013	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.046	-0.021	22.807	0.012	0.012	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.013	0.002	17.440	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.025	0.043	18.549	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.895	-0.937	19.766	0.021	0.021	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.043	-0.029	19.485	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.046	0.001	14.362	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.039	0.007	17.747	0.034	0.034	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.121	-0.072	20.307	0.012	0.012	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.051	-0.037	16.715	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.003	0.001	15.506	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.041	-0.010	16.165	0.068	0.068	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.112	-0.045	17.689	0.020	0.020	0.000	0.000	0.000	0.000
80	A	79	TYR	0	0.036	0.006	12.652	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	80	PRO	0	0.000	0.002	12.849	0.038	0.038	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.962	-0.981	9.458	0.131	0.131	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.026	-0.002	8.069	0.095	0.095	0.000	0.000	0.000	0.000
84	A	83	HIS	0	-0.001	0.000	8.006	0.143	0.143	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.031	-0.030	9.262	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.025	0.023	10.144	0.085	0.085	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.012	-0.006	12.787	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.049	0.000	15.905	0.037	0.037	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.017	-0.021	18.208	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.027	0.004	20.369	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-1.000	-0.992	21.993	0.084	0.084	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.001	-0.012	17.522	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.919	0.953	20.943	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.001	-0.017	18.943	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.935	-0.964	16.029	0.501	0.501	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.018	-0.011	12.036	0.057	0.057	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.004	0.015	12.720	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.037	0.010	13.545	0.043	0.043	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.058	-0.038	15.282	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.014	0.017	13.774	0.032	0.032	0.000	0.000	0.000	0.000
101	A	100	HIS	1	0.876	0.943	18.100	-0.134	-0.134	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.032	0.016	19.715	0.016	0.016	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.928	-0.966	23.531	0.082	0.082	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.029	0.011	26.703	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.078	-0.070	29.602	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.033	0.011	30.483	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	106	MET	0	-0.018	0.006	28.502	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.061	0.021	31.761	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	108	TYR	0	0.109	0.022	34.578	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	109	PHE	0	-0.054	-0.062	32.596	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.039	0.021	35.617	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.026	0.010	36.636	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	112	MET	0	-0.110	-0.029	39.500	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.020	0.014	38.117	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	ALA	0	-0.010	-0.006	40.555	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.017	0.009	42.231	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.055	-0.027	43.914	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.059	-0.022	43.331	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.084	-0.065	46.209	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.960	-0.972	48.479	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.156	-0.101	51.713	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	HIS	0	-0.016	0.001	50.196	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.817	0.935	49.552	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.033	0.034	43.921	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.034	0.010	44.010	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.056	-0.024	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ILE	0	0.005	0.016	39.524	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.020	0.025	36.054	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.022	0.036	34.090	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.004	-0.026	32.528	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.020	-0.037	36.027	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	TRP	0	-0.058	-0.011	29.325	0.004	0.004	0.000	0.000	0.000	0.000
133	A	132	GLN	0	0.021	0.010	31.824	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.070	0.043	30.251	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.794	-0.889	31.118	0.014	0.014	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.039	-0.023	33.811	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.910	-0.958	36.872	0.031	0.031	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.003	-0.004	36.113	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.009	0.051	37.156	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.026	-0.019	38.680	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.843	-0.900	40.114	0.037	0.037	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.020	0.032	40.491	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	ALA	0	-0.029	-0.019	41.318	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.842	0.917	44.176	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	144	TYR	0	-0.023	-0.033	42.586	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	MET	0	-0.047	-0.020	44.118	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.016	-0.018	46.732	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.980	-0.967	48.549	0.022	0.022	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.004	0.007	47.466	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.944	-0.971	48.108	0.007	0.007	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.018	0.002	44.420	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.043	-0.028	45.965	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.009	0.016	40.956	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.754	0.866	42.665	0.004	0.004	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.039	0.022	38.652	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.007	0.001	38.084	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.056	-0.033	38.759	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.914	-0.973	33.128	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	158	TRP	0	0.033	-0.006	29.775	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	THR	0	-0.013	-0.003	32.079	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.894	-0.936	34.636	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.033	-0.005	37.934	0.004	0.004	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.933	-0.948	39.393	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.928	0.971	41.917	0.023	0.023	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.033	-0.018	39.349	0.003	0.003	0.000	0.000	0.000	0.000
166	A	165	LEU	0	0.008	0.005	41.440	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.984	-0.982	43.823	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.031	-0.026	42.328	0.003	0.003	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.017	0.009	43.577	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.007	-0.014	45.443	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.981	-0.976	48.558	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.021	0.001	45.003	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.057	0.022	48.868	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.803	0.910	50.483	0.018	0.018	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.909	-0.960	51.380	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	GLN	0	-0.074	-0.052	53.042	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.032	0.034	46.446	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.694	-0.809	48.207	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.015	0.005	42.264	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	PHE	0	0.003	-0.015	41.740	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	TYR	0	-0.001	-0.018	32.529	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	PRO	0	-0.004	-0.001	36.789	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.035	0.028	33.672	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.078	0.023	32.361	0.003	0.003	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.859	-0.923	26.873	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.011	-0.022	30.297	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.050	-0.043	31.977	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	187	HIS	0	-0.001	-0.001	32.830	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.083	0.025	33.066	0.002	0.002	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.038	-0.015	35.747	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.025	0.002	38.350	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.026	0.029	36.218	0.003	0.003	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.900	-0.954	38.892	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.005	0.004	41.141	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	ILE	0	0.012	0.024	41.109	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.866	0.924	39.913	0.046	0.046	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-1.031	-1.003	44.070	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.103	-0.065	46.900	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.044	-0.004	47.286	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.873	-0.911	46.269	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.016	-0.023	43.181	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.006	-0.003	39.157	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.038	-0.016	35.249	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.037	-0.014	33.353	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	204	TYR	0	-0.073	-0.052	29.756	0.004	0.004	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.006	0.002	24.937	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	206	GLY	0	-0.018	-0.015	25.907	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.831	-0.958	27.665	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	208	GLN	0	-0.061	-0.004	29.516	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.052	0.044	32.215	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.934	-0.977	31.894	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.143	-0.056	31.658	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.061	0.014	34.636	0.002	0.002	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.039	0.023	37.952	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.120	-0.047	39.383	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	THR	0	0.067	0.027	40.860	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	ILE	0	-0.036	-0.015	35.086	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.025	0.032	38.222	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	THR	0	0.009	-0.016	34.452	0.005	0.005	0.000	0.000	0.000	0.000
220	A	219	SER	0	-0.006	0.011	31.419	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	220	THR	0	0.038	0.025	30.569	0.005	0.005	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.047	-0.014	25.261	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	222	GLN	0	0.077	0.033	23.385	0.021	0.021	0.000	0.000	0.000	0.000
224	A	223	HIS	0	-0.006	-0.001	20.525	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.003	-0.004	17.383	0.019	0.019	0.000	0.000	0.000	0.000
226	A	225	ASP	-1	-0.797	-0.894	16.202	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.854	-0.935	14.995	0.010	0.010	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.040	-0.018	14.951	0.053	0.053	0.000	0.000	0.000	0.000
229	A	228	TYR	0	-0.036	-0.015	11.848	0.087	0.087	0.000	0.000	0.000	0.000
230	A	229	VAL	0	0.050	0.024	10.457	0.064	0.064	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.017	-0.007	10.342	0.174	0.174	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.013	-0.031	10.166	0.179	0.179	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.010	0.000	6.438	0.210	0.210	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.914	0.978	6.237	0.001	0.001	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.767	0.861	8.562	-0.349	-0.349	0.000	0.000	0.000	0.000
236	A	235	PHE	0	-0.001	-0.004	3.865	0.064	0.188	0.000	-0.030	-0.094	0.000
237	A	236	GLN	0	0.012	0.025	4.230	0.263	0.372	0.000	-0.041	-0.069	0.000
238	A	237	GLU	-1	-0.971	-0.993	5.887	1.011	1.011	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.023	-0.016	8.457	-0.452	-0.452	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.911	0.963	10.138	-0.914	-0.914	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.010	0.005	9.480	-0.153	-0.153	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.859	-0.910	11.994	0.484	0.484	0.000	0.000	0.000	0.000
243	A	242	SER	0	0.013	0.031	13.926	0.017	0.017	0.000	0.000	0.000	0.000
244	A	243	GLY	0	-0.001	-0.002	16.081	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	244	ASN	0	-0.002	0.006	17.919	0.005	0.005	0.000	0.000	0.000	0.000
246	A	245	LEU	0	0.000	0.006	15.591	0.006	0.006	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.039	-0.037	19.711	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	247	TYR	0	0.001	0.005	16.132	0.037	0.037	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.731	-0.865	22.156	0.071	0.071	0.000	0.000	0.000	0.000
250	A	249	PHE	0	-0.011	-0.025	24.456	0.006	0.006	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.013	-0.004	25.843	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.906	-0.948	20.611	0.219	0.219	0.000	0.000	0.000	0.000
253	A	252	GLY	0	-0.023	-0.006	20.906	0.017	0.017	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.040	-0.013	18.172	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	254	VAL	0	0.011	0.004	21.619	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	255	SER	0	-0.042	-0.021	25.132	0.008	0.008	0.000	0.000	0.000	0.000
257	A	256	LEU	0	0.001	0.002	28.107	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.004	-0.003	30.484	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-1.018	-0.990	31.619	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	259	PHE	0	0.011	-0.010	33.660	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	260	SER	0	0.052	0.043	37.181	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.056	-0.039	39.847	0.003	0.003	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.035	-0.026	42.436	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.020	-0.003	40.673	0.001	0.001	0.000	0.000	0.000	0.000
265	A	264	PRO	0	0.027	0.013	43.665	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.877	-0.956	42.182	0.017	0.017	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.933	-0.949	43.357	0.018	0.018	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.017	0.003	42.055	0.003	0.003	0.000	0.000	0.000	0.000
269	A	268	ARG	1	0.822	0.908	39.025	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.909	-0.949	39.641	0.032	0.032	0.000	0.000	0.000	0.000
271	A	270	GLN	0	0.012	0.010	40.157	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	ILE	0	0.029	0.003	36.412	0.005	0.005	0.000	0.000	0.000	0.000
273	A	272	THR	0	-0.031	-0.016	34.663	0.004	0.004	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.903	-0.951	35.567	0.057	0.057	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.058	-0.016	37.414	0.006	0.006	0.000	0.000	0.000	0.000
276	A	275	ILE	0	-0.014	-0.008	31.646	0.006	0.006	0.000	0.000	0.000	0.000
277	A	276	SER	0	0.018	0.011	32.728	0.009	0.009	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.043	-0.031	33.721	0.008	0.008	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.100	-0.071	30.206	0.006	0.006	0.000	0.000	0.000	0.000
280	A	279	ILE	0	-0.024	-0.011	28.648	0.009	0.009	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.102	-0.048	30.342	0.013	0.013	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.094	-0.049	32.760	0.007	0.007	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.054	0.047	33.091	0.006	0.006	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.111	-0.077	33.922	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	284	PHE	0	0.050	0.035	33.609	0.000	0.000	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.007	0.022	38.724	0.000	0.000	0.000	0.000	0.000	0.000
287	A	286	HIS	0	-0.027	-0.014	40.894	-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)