FMO DATABASE

FMODB ID: 5JR2Z

Calculation Name: 5D1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5D1H

Chain ID: A

ChEMBL ID:

UniProt ID: C7Q5P8

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2143487.976618
FMO2-HF: Nuclear repulsion	2068427.288616
FMO2-HF: Total energy	-75060.688002
FMO2-MP2: Total energy	-75283.726868

3D Structure Molmil

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
0.15	2.16	0.013	-0.76	-1.259	0.002

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.022

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	7	LEU	0	0.015	0.024	3.867	2.042	3.393	-0.005	-0.649	-0.696	0.002
4	A	8	LYS	1	0.832	0.894	6.440	0.126	0.126	0.000	0.000	0.000	0.000
5	A	9	VAL	0	0.062	0.018	8.657	0.100	0.100	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.047	-0.025	12.003	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.028	0.032	15.505	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	12	GLY	0	-0.004	-0.018	17.097	0.020	0.020	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.895	0.931	19.595	0.057	0.057	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.938	0.974	15.342	0.278	0.278	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.027	0.019	11.202	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.057	-0.034	11.788	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.834	-0.887	6.274	-0.668	-0.668	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.027	-0.010	8.424	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.804	-0.918	6.990	-1.718	-1.718	0.000	0.000	0.000	0.000
16	A	20	PRO	0	-0.008	-0.013	3.316	-0.231	0.059	0.019	-0.064	-0.245	0.000
17	A	21	ASP	-1	-0.869	-0.917	5.780	-0.528	-0.528	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.821	-0.905	9.157	-0.288	-0.288	0.000	0.000	0.000	0.000
19	A	23	TRP	0	-0.037	-0.025	6.829	0.168	0.168	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.009	0.016	9.116	0.143	0.143	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.793	0.869	10.652	0.489	0.489	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.016	-0.011	13.187	0.065	0.065	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.014	-0.021	9.617	0.145	0.145	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.030	-0.011	14.670	0.046	0.046	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.128	-0.065	16.680	0.029	0.029	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.019	0.001	18.616	0.016	0.016	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.934	-0.969	20.305	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.769	0.870	21.538	0.043	0.043	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.010	0.012	14.981	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.027	-0.004	18.531	0.023	0.023	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.007	-0.013	15.235	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.829	-0.901	18.002	0.007	0.007	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.004	-0.017	16.680	0.008	0.008	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.007	0.004	18.833	0.001	0.001	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.060	-0.035	19.517	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.057	0.028	22.214	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.843	-0.925	22.768	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.010	0.003	21.116	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.798	0.865	23.097	0.018	0.018	0.000	0.000	0.000	0.000
40	A	44	THR	0	0.009	-0.006	25.752	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.117	0.072	21.241	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	46	TYR	0	-0.061	-0.054	23.374	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.874	0.934	24.968	0.010	0.010	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.034	-0.028	23.889	0.002	0.002	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.020	0.012	22.795	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.041	-0.024	24.556	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.065	-0.033	27.837	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	HIS	1	0.806	0.891	25.925	0.060	0.060	0.000	0.000	0.000	0.000
49	A	53	PRO	0	-0.002	0.004	24.794	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.760	-0.855	23.821	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	55	TRP	0	-0.036	-0.019	21.980	0.002	0.002	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.033	0.027	14.035	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.036	-0.007	18.532	0.016	0.016	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.007	-0.011	13.308	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.032	0.020	16.568	0.034	0.034	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.014	-0.010	13.014	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.757	-0.889	15.496	0.106	0.106	0.000	0.000	0.000	0.000
58	A	62	PRO	0	0.040	0.034	15.124	0.007	0.007	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.013	-0.002	16.173	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	64	TRP	0	0.057	0.006	15.131	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	65	GLN	0	0.021	0.014	17.564	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.854	0.929	20.278	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	67	MET	0	0.064	0.061	16.104	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.040	-0.031	19.465	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.797	-0.849	21.724	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	70	THR	0	0.014	-0.010	23.397	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.041	0.035	19.662	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.056	-0.039	21.654	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.769	0.879	23.995	0.048	0.048	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.062	0.032	22.410	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.024	0.027	21.587	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.860	0.940	23.311	0.109	0.109	0.000	0.000	0.000	0.000
73	A	77	LYS	1	1.034	1.003	26.008	0.115	0.115	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.075	0.026	26.849	0.008	0.008	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.009	-0.002	29.065	0.006	0.006	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.893	0.947	31.213	0.077	0.077	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.022	0.017	29.952	0.002	0.002	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.024	0.020	26.083	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.019	-0.006	23.966	0.008	0.008	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.020	-0.019	20.692	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	85	ASN	0	-0.002	0.014	19.146	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.025	-0.002	19.364	0.010	0.010	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.018	-0.006	12.791	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.025	-0.016	15.506	0.042	0.042	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.033	0.006	10.012	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.046	-0.033	11.509	0.008	0.008	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.041	-0.041	10.429	0.217	0.217	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.004	0.014	12.143	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.028	0.023	13.090	0.059	0.059	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.829	-0.934	14.278	0.311	0.311	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.048	-0.029	11.028	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.017	0.019	9.893	0.204	0.204	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.028	0.002	4.451	0.060	0.150	-0.001	-0.004	-0.084	0.000
94	A	98	ALA	0	0.055	0.027	4.001	-0.642	-0.488	0.000	-0.018	-0.135	0.000
95	A	99	ALA	0	-0.004	0.001	4.202	-0.338	-0.213	0.000	-0.025	-0.099	0.000
96	A	100	LEU	0	-0.001	0.001	5.789	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.043	-0.032	8.547	0.051	0.051	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.014	-0.005	10.558	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.004	0.008	10.760	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.005	-0.002	13.735	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.822	-0.916	17.009	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.842	-0.913	20.102	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.014	0.014	18.253	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	108	MET	0	-0.020	-0.004	20.762	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	109	VAL	0	0.018	0.013	21.633	0.007	0.007	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.008	-0.011	23.939	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.046	-0.012	26.780	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	PRO	0	0.014	0.024	24.898	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	TRP	0	0.021	-0.003	25.583	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.006	-0.015	25.248	0.012	0.012	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.803	0.878	20.482	-0.208	-0.208	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.008	0.024	20.448	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.001	0.012	23.170	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.805	0.853	26.930	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.024	0.003	24.312	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.005	-0.008	24.115	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.034	-0.016	26.383	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.018	-0.005	28.535	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.042	0.022	26.507	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.912	-0.950	23.961	0.156	0.156	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.064	0.015	22.762	0.008	0.008	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.797	-0.869	18.393	0.244	0.244	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.002	-0.009	18.050	0.025	0.025	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.013	0.005	19.280	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.007	-0.011	17.492	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.003	0.000	14.775	0.016	0.016	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.029	-0.035	15.261	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.794	0.911	17.713	-0.151	-0.151	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.019	0.019	12.682	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.013	-0.004	12.055	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.021	0.007	13.966	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.825	0.919	16.730	0.086	0.086	0.000	0.000	0.000	0.000
133	A	137	PRO	0	0.012	-0.016	18.379	0.005	0.005	0.000	0.000	0.000	0.000
134	A	138	GLY	0	-0.023	-0.008	21.546	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.006	0.012	20.775	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	140	PRO	0	-0.034	-0.025	22.750	0.013	0.013	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.000	0.008	21.799	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.800	-0.869	24.244	0.026	0.026	0.000	0.000	0.000	0.000
139	A	143	ILE	0	0.005	-0.004	25.276	0.005	0.005	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.018	-0.017	27.637	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.011	-0.008	29.245	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.015	0.009	32.042	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.022	-0.045	35.215	0.002	0.002	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.058	-0.050	37.638	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.001	0.005	32.849	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	TRP	0	0.033	0.010	33.346	0.002	0.002	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.766	0.862	39.021	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.790	-0.869	40.983	0.040	0.040	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.099	-0.044	39.817	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.043	0.018	36.824	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.000	0.003	32.855	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.015	-0.003	32.946	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.855	-0.929	29.029	0.077	0.077	0.000	0.000	0.000	0.000
154	A	158	ILE	0	0.019	0.004	30.997	0.007	0.007	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.821	0.915	33.479	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.825	-0.869	34.519	0.076	0.076	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.032	-0.012	32.057	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.006	-0.004	36.659	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.823	-0.899	37.172	0.038	0.038	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.008	0.020	32.121	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.028	0.012	36.417	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	PRO	0	0.045	0.004	37.164	0.003	0.003	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.917	-0.946	38.136	0.041	0.041	0.000	0.000	0.000	0.000
164	A	168	THR	0	-0.016	-0.007	37.553	0.003	0.003	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.029	0.026	32.715	0.004	0.004	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.008	0.020	34.431	0.004	0.004	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.002	-0.017	36.787	0.004	0.004	0.000	0.000	0.000	0.000
168	A	172	THR	0	-0.035	-0.032	34.544	0.003	0.003	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.057	0.033	34.279	0.006	0.006	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.057	-0.010	28.391	0.006	0.006	0.000	0.000	0.000	0.000
171	A	175	THR	0	-0.004	-0.034	29.826	0.004	0.004	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.885	-0.941	30.646	0.078	0.078	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.790	0.879	27.411	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.001	-0.004	25.083	0.011	0.011	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.015	0.002	26.032	0.005	0.005	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.028	0.009	27.093	0.003	0.003	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.062	-0.028	21.838	0.015	0.015	0.000	0.000	0.000	0.000
178	A	182	GLY	0	0.007	0.014	22.052	0.008	0.008	0.000	0.000	0.000	0.000
179	A	183	TRP	0	0.013	0.007	19.937	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.001	-0.006	25.330	0.003	0.003	0.000	0.000	0.000	0.000
181	A	185	VAL	0	0.020	0.014	28.872	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	186	ALA	0	-0.049	-0.026	30.837	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.830	-0.898	32.673	0.023	0.023	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.006	0.008	33.174	0.004	0.004	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.814	0.900	35.472	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.020	0.007	36.869	0.002	0.002	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.029	-0.025	37.790	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	PRO	0	0.003	0.025	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	212	THR	0	-0.016	-0.013	41.000	0.000	0.000	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.845	-0.913	36.790	0.027	0.027	0.000	0.000	0.000	0.000
191	A	214	THR	0	-0.007	-0.004	39.905	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	215	VAL	0	0.027	0.031	33.975	0.003	0.003	0.000	0.000	0.000	0.000
193	A	216	LEU	0	0.015	0.015	32.991	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	217	HIS	0	-0.004	-0.001	32.342	0.003	0.003	0.000	0.000	0.000	0.000
195	A	218	LEU	0	0.002	0.003	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	219	ARG	1	0.863	0.909	28.205	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	220	ALA	0	0.019	-0.002	26.201	0.002	0.002	0.000	0.000	0.000	0.000
198	A	221	VAL	0	-0.021	-0.010	25.738	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	222	ALA	0	0.019	0.025	21.231	0.009	0.009	0.000	0.000	0.000	0.000
200	A	223	VAL	0	-0.046	-0.028	23.251	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	224	ASP	-1	-0.854	-0.923	23.090	0.118	0.118	0.000	0.000	0.000	0.000
202	A	225	PRO	0	-0.074	-0.049	22.376	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	226	ARG	1	0.832	0.915	25.226	-0.091	-0.091	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.948	-0.956	28.793	0.100	0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)