FMO DATABASE

FMODB ID: R9N58

Calculation Name: 3HFD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HFD

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2610615.434877
FMO2-HF: Nuclear repulsion	2520558.549626
FMO2-HF: Total energy	-90056.885251
FMO2-MP2: Total energy	-90325.40759

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:33:THR)

Summations of interaction energy for fragment #1(A:33: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.
-3.133	-0.204	0.004	-1.469	-1.464	0

Interaction energy analysis for fragmet #1(A:33:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.073

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].
3	A	35	LEU	0	-0.009	0.005	3.454	-0.284	2.645	0.004	-1.469	-1.464
4	A	36	THR	0	0.028	-0.021	5.818	-0.313	-0.313	0.000	0.000	0.000
5	A	37	GLU	-1	-0.798	-0.915	8.457	1.454	1.454	0.000	0.000	0.000
6	A	38	GLU	-1	-0.874	-0.915	10.545	0.593	0.593	0.000	0.000	0.000
7	A	39	GLN	0	0.013	0.010	8.480	0.166	0.166	0.000	0.000	0.000
8	A	40	LYS	1	0.839	0.915	5.321	-1.413	-1.413	0.000	0.000	0.000
9	A	41	GLU	-1	-0.786	-0.877	8.496	0.937	0.937	0.000	0.000	0.000
10	A	42	THR	0	-0.073	-0.037	11.474	-0.185	-0.185	0.000	0.000	0.000
11	A	43	LEU	0	0.038	0.025	5.866	-0.135	-0.135	0.000	0.000	0.000
12	A	44	LYS	1	0.828	0.901	9.989	-1.179	-1.179	0.000	0.000	0.000
13	A	45	LYS	1	0.951	0.987	11.986	-0.896	-0.896	0.000	0.000	0.000
14	A	46	LEU	0	0.047	0.024	11.961	-0.108	-0.108	0.000	0.000	0.000
15	A	47	LYS	1	0.909	0.947	9.159	-1.700	-1.700	0.000	0.000	0.000
16	A	48	LEU	0	-0.025	-0.011	12.819	-0.119	-0.119	0.000	0.000	0.000
17	A	49	TYR	0	0.032	-0.007	16.205	-0.062	-0.062	0.000	0.000	0.000
18	A	50	GLN	0	-0.008	0.015	14.673	-0.059	-0.059	0.000	0.000	0.000
19	A	51	LYS	1	0.804	0.901	16.773	-0.544	-0.544	0.000	0.000	0.000
20	A	52	GLU	-1	-0.826	-0.917	18.274	0.361	0.361	0.000	0.000	0.000
21	A	53	TYR	0	-0.095	-0.058	19.851	-0.039	-0.039	0.000	0.000	0.000
22	A	54	TYR	0	0.023	0.004	16.189	0.002	0.002	0.000	0.000	0.000
23	A	55	ASP	-1	-0.834	-0.892	21.602	0.400	0.400	0.000	0.000	0.000
24	A	56	TYR	0	-0.070	-0.063	24.345	-0.050	-0.050	0.000	0.000	0.000
25	A	57	GLU	-1	-0.839	-0.895	22.840	0.355	0.355	0.000	0.000	0.000
26	A	58	SER	0	-0.001	-0.008	24.960	-0.026	-0.026	0.000	0.000	0.000
27	A	59	LYS	1	0.850	0.933	26.994	-0.334	-0.334	0.000	0.000	0.000
28	A	60	PHE	0	0.054	0.033	29.487	-0.022	-0.022	0.000	0.000	0.000
29	A	61	GLU	-1	-0.917	-0.961	27.943	0.230	0.230	0.000	0.000	0.000
30	A	62	TYR	0	-0.033	-0.015	31.175	-0.018	-0.018	0.000	0.000	0.000
31	A	63	GLU	-1	-0.921	-0.966	33.339	0.180	0.180	0.000	0.000	0.000
32	A	64	LEU	0	-0.058	-0.026	33.172	-0.015	-0.015	0.000	0.000	0.000
33	A	65	PHE	0	-0.020	-0.025	32.873	-0.013	-0.013	0.000	0.000	0.000
34	A	66	LEU	0	-0.012	-0.003	36.850	-0.011	-0.011	0.000	0.000	0.000
35	A	67	LEU	0	-0.035	-0.008	39.099	-0.010	-0.010	0.000	0.000	0.000
36	A	68	ARG	1	0.974	0.972	35.229	-0.155	-0.155	0.000	0.000	0.000
37	A	69	GLN	0	0.009	0.012	40.022	-0.012	-0.012	0.000	0.000	0.000
38	A	70	LYS	1	0.954	0.983	43.027	-0.117	-0.117	0.000	0.000	0.000
39	A	71	TYR	0	-0.022	-0.029	44.720	-0.004	-0.004	0.000	0.000	0.000
40	A	72	HIS	0	-0.040	-0.014	44.917	-0.006	-0.006	0.000	0.000	0.000
41	A	73	ASP	-1	-0.873	-0.938	46.723	0.091	0.091	0.000	0.000	0.000
42	A	74	LEU	0	-0.075	-0.034	48.568	-0.004	-0.004	0.000	0.000	0.000
43	A	75	TYR	0	-0.037	-0.014	46.426	-0.003	-0.003	0.000	0.000	0.000
44	A	76	GLY	0	0.065	0.042	51.159	-0.004	-0.004	0.000	0.000	0.000
45	A	77	PRO	0	0.059	0.025	52.940	-0.003	-0.003	0.000	0.000	0.000
46	A	78	ILE	0	-0.041	-0.021	53.919	-0.004	-0.004	0.000	0.000	0.000
47	A	79	TYR	0	0.027	0.010	49.795	-0.003	-0.003	0.000	0.000	0.000
48	A	80	ASP	-1	-0.824	-0.893	56.196	0.061	0.061	0.000	0.000	0.000
49	A	81	LYS	1	0.921	0.957	58.568	-0.064	-0.064	0.000	0.000	0.000
50	A	82	ARG	1	0.829	0.924	54.724	-0.063	-0.063	0.000	0.000	0.000
51	A	83	ARG	1	0.848	0.911	58.010	-0.057	-0.057	0.000	0.000	0.000
52	A	84	GLU	-1	-0.886	-0.957	61.246	0.048	0.048	0.000	0.000	0.000
53	A	85	ALA	0	-0.034	-0.011	64.049	-0.002	-0.002	0.000	0.000	0.000
54	A	86	LEU	0	-0.023	0.002	61.320	-0.002	-0.002	0.000	0.000	0.000
55	A	87	VAL	0	-0.044	-0.030	63.250	-0.002	-0.002	0.000	0.000	0.000
56	A	88	GLY	0	0.029	0.031	66.239	-0.001	-0.001	0.000	0.000	0.000
57	A	89	ASN	0	-0.068	-0.046	66.585	-0.002	-0.002	0.000	0.000	0.000
58	A	90	GLY	0	0.039	0.033	68.577	0.000	0.000	0.000	0.000	0.000
59	A	91	GLU	-1	-0.983	-1.002	71.078	0.030	0.030	0.000	0.000	0.000
60	A	92	ALA	0	0.027	0.013	68.253	0.001	0.001	0.000	0.000	0.000
61	A	93	LYS	1	0.908	0.956	70.130	-0.030	-0.030	0.000	0.000	0.000
62	A	94	ILE	0	0.001	0.000	68.332	-0.001	-0.001	0.000	0.000	0.000
63	A	95	GLY	0	0.057	0.030	65.210	0.001	0.001	0.000	0.000	0.000
64	A	96	THR	0	-0.079	-0.043	62.755	0.000	0.000	0.000	0.000	0.000
65	A	97	PRO	0	-0.011	0.003	65.798	0.000	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.050	-0.022	68.384	-0.002	-0.002	0.000	0.000	0.000
67	A	99	LEU	0	-0.078	-0.036	64.926	0.000	0.000	0.000	0.000	0.000
68	A	100	PRO	0	0.030	0.012	66.597	0.001	0.001	0.000	0.000	0.000
69	A	101	GLU	-1	-0.852	-0.913	65.235	0.033	0.033	0.000	0.000	0.000
70	A	102	PHE	0	0.012	0.009	59.296	0.001	0.001	0.000	0.000	0.000
71	A	103	TRP	0	0.011	-0.006	55.426	0.002	0.002	0.000	0.000	0.000
72	A	104	LEU	0	0.017	0.023	59.091	0.001	0.001	0.000	0.000	0.000
73	A	105	ARG	1	0.935	0.940	59.933	-0.034	-0.034	0.000	0.000	0.000
74	A	106	ALA	0	-0.018	0.002	57.702	0.000	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.049	-0.042	54.240	0.002	0.002	0.000	0.000	0.000
76	A	108	ARG	1	0.804	0.880	55.974	-0.034	-0.034	0.000	0.000	0.000
77	A	109	ASN	0	-0.044	-0.012	57.951	-0.002	-0.002	0.000	0.000	0.000
78	A	110	ASN	0	-0.038	-0.015	50.337	0.001	0.001	0.000	0.000	0.000
79	A	111	ASN	0	0.002	-0.015	51.570	0.000	0.000	0.000	0.000	0.000
80	A	112	THR	0	-0.015	0.001	47.066	-0.002	-0.002	0.000	0.000	0.000
81	A	113	VAL	0	-0.030	-0.032	50.247	-0.001	-0.001	0.000	0.000	0.000
82	A	114	SER	0	0.003	0.008	52.104	-0.003	-0.003	0.000	0.000	0.000
83	A	115	HIS	0	-0.012	0.008	50.744	-0.002	-0.002	0.000	0.000	0.000
84	A	116	VAL	0	0.004	-0.004	50.368	-0.002	-0.002	0.000	0.000	0.000
85	A	117	ILE	0	-0.084	-0.024	53.730	-0.001	-0.001	0.000	0.000	0.000
86	A	118	GLU	-1	-0.846	-0.921	56.899	0.028	0.028	0.000	0.000	0.000
87	A	119	ASP	-1	-0.853	-0.942	59.618	0.029	0.029	0.000	0.000	0.000
88	A	120	HIS	0	-0.061	-0.046	59.543	-0.001	-0.001	0.000	0.000	0.000
89	A	121	ASP	-1	-0.727	-0.833	58.236	0.034	0.034	0.000	0.000	0.000
90	A	122	GLU	-1	-0.866	-0.912	61.462	0.034	0.034	0.000	0.000	0.000
91	A	123	GLU	-1	-0.875	-0.952	63.509	0.027	0.027	0.000	0.000	0.000
92	A	124	ILE	0	-0.022	-0.026	61.254	0.000	0.000	0.000	0.000	0.000
93	A	125	LEU	0	-0.016	-0.023	57.579	0.001	0.001	0.000	0.000	0.000
94	A	126	VAL	0	0.010	0.018	61.587	0.001	0.001	0.000	0.000	0.000
95	A	127	TYR	0	-0.043	-0.019	64.234	0.000	0.000	0.000	0.000	0.000
96	A	128	LEU	0	-0.043	0.000	57.255	0.001	0.001	0.000	0.000	0.000
97	A	129	ASN	0	0.040	0.000	61.397	-0.001	-0.001	0.000	0.000	0.000
98	A	130	ASP	-1	-0.879	-0.968	57.334	0.057	0.057	0.000	0.000	0.000
99	A	131	ILE	0	-0.021	0.006	52.283	-0.001	-0.001	0.000	0.000	0.000
100	A	132	ARG	1	0.893	0.957	52.108	-0.064	-0.064	0.000	0.000	0.000
101	A	133	CYS	0	0.010	-0.001	45.772	0.001	0.001	0.000	0.000	0.000
102	A	134	ASP	-1	-0.927	-0.934	46.900	0.075	0.075	0.000	0.000	0.000
103	A	135	TYR	0	0.051	0.018	41.103	0.003	0.003	0.000	0.000	0.000
104	A	136	ILE	0	0.005	0.000	40.443	-0.004	-0.004	0.000	0.000	0.000
105	A	137	LYS	1	0.910	0.958	41.560	-0.083	-0.083	0.000	0.000	0.000
106	A	138	LYS	1	0.843	0.923	37.034	-0.109	-0.109	0.000	0.000	0.000
107	A	139	ASN	0	-0.005	0.004	39.282	0.005	0.005	0.000	0.000	0.000
108	A	140	LYS	1	0.801	0.867	31.367	-0.176	-0.176	0.000	0.000	0.000
109	A	141	GLU	-1	-0.831	-0.877	32.495	0.171	0.171	0.000	0.000	0.000
110	A	142	LYN	0	-0.017	-0.003	28.517	0.012	0.012	0.000	0.000	0.000
111	A	143	LYS	1	0.881	0.947	30.004	-0.119	-0.119	0.000	0.000	0.000
112	A	144	GLU	-1	-0.740	-0.887	32.675	0.135	0.135	0.000	0.000	0.000
113	A	145	GLY	0	0.032	-0.004	36.149	-0.003	-0.003	0.000	0.000	0.000
114	A	146	PHE	0	-0.041	-0.031	38.842	0.003	0.003	0.000	0.000	0.000
115	A	147	ILE	0	0.002	0.012	42.494	-0.002	-0.002	0.000	0.000	0.000
116	A	148	LEU	0	-0.008	0.014	45.955	0.001	0.001	0.000	0.000	0.000
117	A	149	SER	0	-0.018	-0.023	48.451	-0.003	-0.003	0.000	0.000	0.000
118	A	150	PHE	0	0.029	0.004	50.349	0.000	0.000	0.000	0.000	0.000
119	A	151	HIS	0	0.011	0.003	55.037	0.000	0.000	0.000	0.000	0.000
120	A	152	PHE	0	0.032	0.008	57.028	0.000	0.000	0.000	0.000	0.000
121	A	153	ALA	0	-0.013	0.001	61.368	0.000	0.000	0.000	0.000	0.000
122	A	154	PRO	0	0.004	-0.019	64.995	-0.001	-0.001	0.000	0.000	0.000
123	A	155	ASN	0	0.016	0.018	63.185	-0.002	-0.002	0.000	0.000	0.000
124	A	156	PRO	0	-0.020	-0.014	67.234	0.000	0.000	0.000	0.000	0.000
125	A	157	PHE	0	-0.012	0.003	63.770	-0.001	-0.001	0.000	0.000	0.000
126	A	158	PHE	0	0.037	0.001	59.911	-0.001	-0.001	0.000	0.000	0.000
127	A	159	SER	0	-0.027	0.001	62.899	0.001	0.001	0.000	0.000	0.000
128	A	160	ASN	0	-0.026	-0.006	57.804	0.000	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.044	0.021	60.414	0.000	0.000	0.000	0.000	0.000
130	A	162	VAL	0	-0.034	-0.033	54.521	0.001	0.001	0.000	0.000	0.000
131	A	163	LEU	0	0.004	0.032	54.186	-0.001	-0.001	0.000	0.000	0.000
132	A	164	THR	0	0.002	-0.011	49.570	0.001	0.001	0.000	0.000	0.000
133	A	165	LYS	1	0.822	0.902	44.657	-0.061	-0.061	0.000	0.000	0.000
134	A	166	THR	0	-0.050	-0.030	42.436	0.003	0.003	0.000	0.000	0.000
135	A	167	TYR	0	0.012	-0.015	39.991	-0.001	-0.001	0.000	0.000	0.000
136	A	168	HIS	0	-0.056	-0.037	37.107	0.013	0.013	0.000	0.000	0.000
137	A	169	MET	0	0.019	0.002	34.501	-0.003	-0.003	0.000	0.000	0.000
138	A	170	LYS	1	0.900	0.949	26.581	-0.195	-0.195	0.000	0.000	0.000
139	A	178	PRO	0	0.012	-0.022	31.097	0.001	0.001	0.000	0.000	0.000
140	A	179	VAL	0	-0.006	0.018	28.323	-0.008	-0.008	0.000	0.000	0.000
141	A	180	LEU	0	0.023	0.011	31.769	0.003	0.003	0.000	0.000	0.000
142	A	181	LEU	0	-0.085	-0.035	31.158	-0.001	-0.001	0.000	0.000	0.000
143	A	182	HIS	0	-0.014	-0.018	34.642	-0.009	-0.009	0.000	0.000	0.000
144	A	183	THR	0	0.040	0.024	38.297	0.004	0.004	0.000	0.000	0.000
145	A	184	GLU	-1	-0.873	-0.929	41.868	0.069	0.069	0.000	0.000	0.000
146	A	185	ALA	0	0.028	0.037	45.078	0.003	0.003	0.000	0.000	0.000
147	A	186	THR	0	-0.051	-0.006	48.585	-0.001	-0.001	0.000	0.000	0.000
148	A	187	VAL	0	0.010	-0.012	52.014	-0.001	-0.001	0.000	0.000	0.000
149	A	188	ILE	0	-0.006	0.010	54.220	0.000	0.000	0.000	0.000	0.000
150	A	189	ASP	-1	-0.896	-0.936	57.231	0.034	0.034	0.000	0.000	0.000
151	A	190	TRP	0	-0.027	-0.039	57.680	-0.001	-0.001	0.000	0.000	0.000
152	A	191	TYR	0	-0.015	0.002	62.463	-0.001	-0.001	0.000	0.000	0.000
153	A	192	ASP	-1	-0.879	-0.957	66.088	0.020	0.020	0.000	0.000	0.000
154	A	193	ASN	0	-0.113	-0.056	67.907	-0.001	-0.001	0.000	0.000	0.000
155	A	194	LYS	1	0.840	0.934	66.183	-0.026	-0.026	0.000	0.000	0.000
156	A	195	ASN	0	-0.012	0.000	59.451	0.001	0.001	0.000	0.000	0.000
157	A	196	ILE	0	0.060	0.041	60.084	-0.001	-0.001	0.000	0.000	0.000
158	A	197	LEU	0	0.021	0.037	55.634	-0.001	-0.001	0.000	0.000	0.000
159	A	198	LYS	1	0.900	0.957	58.984	-0.024	-0.024	0.000	0.000	0.000
160	A	199	LYS	1	0.831	0.930	61.395	-0.015	-0.015	0.000	0.000	0.000
161	A	200	ASN	0	0.012	-0.003	64.244	0.000	0.000	0.000	0.000	0.000
162	A	201	VAL	0	0.083	0.091	67.545	-0.001	-0.001	0.000	0.000	0.000
163	A	202	VAL	0	-0.049	-0.041	70.339	0.000	0.000	0.000	0.000	0.000
164	A	203	LYS	1	0.900	0.904	73.005	-0.010	-0.010	0.000	0.000	0.000
165	A	216	VAL	0	0.024	0.003	73.051	0.000	0.000	0.000	0.000	0.000
166	A	217	GLN	0	0.071	0.073	69.567	0.000	0.000	0.000	0.000	0.000
167	A	218	GLN	0	0.015	0.007	68.532	-0.001	-0.001	0.000	0.000	0.000
168	A	219	THR	0	0.001	0.000	63.838	0.001	0.001	0.000	0.000	0.000
169	A	220	VAL	0	0.047	-0.004	60.713	-0.001	-0.001	0.000	0.000	0.000
170	A	221	ASN	0	-0.040	-0.028	56.469	0.001	0.001	0.000	0.000	0.000
171	A	222	ARG	1	0.865	0.933	58.239	-0.025	-0.025	0.000	0.000	0.000
172	A	223	ASP	-1	-0.866	-0.914	53.751	0.028	0.028	0.000	0.000	0.000
173	A	224	SER	0	-0.029	-0.048	55.145	0.000	0.000	0.000	0.000	0.000
174	A	225	PHE	0	0.101	0.044	52.227	0.001	0.001	0.000	0.000	0.000
175	A	226	PHE	0	-0.031	-0.034	53.178	0.002	0.002	0.000	0.000	0.000
176	A	227	HIS	0	-0.018	-0.013	51.470	0.001	0.001	0.000	0.000	0.000
177	A	228	PHE	0	0.006	0.007	46.814	0.002	0.002	0.000	0.000	0.000
178	A	229	PHE	0	-0.051	-0.017	48.835	0.003	0.003	0.000	0.000	0.000
179	A	230	THR	0	-0.027	-0.009	47.644	-0.003	-0.003	0.000	0.000	0.000
180	A	231	SER	0	-0.004	-0.009	44.657	0.003	0.003	0.000	0.000	0.000
181	A	232	HIS	0	0.028	0.016	41.251	-0.001	-0.001	0.000	0.000	0.000
182	A	233	LYS	1	0.906	0.929	38.070	-0.045	-0.045	0.000	0.000	0.000
183	A	234	VAL	0	0.091	0.038	33.270	-0.001	-0.001	0.000	0.000	0.000
184	A	235	PRO	0	-0.016	0.024	31.955	0.004	0.004	0.000	0.000	0.000
185	A	247	GLU	-1	-0.950	-0.987	38.324	0.004	0.004	0.000	0.000	0.000
186	A	248	VAL	0	0.007	-0.026	33.654	0.004	0.004	0.000	0.000	0.000
187	A	249	ALA	0	0.072	0.059	37.111	0.005	0.005	0.000	0.000	0.000
188	A	250	GLN	0	0.042	0.025	38.749	0.004	0.004	0.000	0.000	0.000
189	A	251	LEU	0	-0.053	-0.031	38.160	0.003	0.003	0.000	0.000	0.000
190	A	252	GLU	-1	-0.935	-0.966	34.167	0.062	0.062	0.000	0.000	0.000
191	A	253	MET	0	0.000	-0.003	38.187	0.003	0.003	0.000	0.000	0.000
192	A	254	ILE	0	-0.016	-0.013	41.292	0.001	0.001	0.000	0.000	0.000
193	A	255	ILE	0	-0.044	-0.029	37.109	0.002	0.002	0.000	0.000	0.000
194	A	256	GLU	-1	-0.933	-0.967	36.928	0.069	0.069	0.000	0.000	0.000
195	A	257	GLY	0	0.009	0.013	40.198	0.002	0.002	0.000	0.000	0.000
196	A	258	ASP	-1	-0.818	-0.878	43.226	0.061	0.061	0.000	0.000	0.000
197	A	259	TYR	0	0.017	-0.015	38.132	0.003	0.003	0.000	0.000	0.000
198	A	260	GLU	-1	-0.865	-0.920	42.077	0.064	0.064	0.000	0.000	0.000
199	A	261	VAL	0	0.025	0.020	43.532	0.001	0.001	0.000	0.000	0.000
200	A	262	ALA	0	-0.012	-0.007	43.684	0.001	0.001	0.000	0.000	0.000
201	A	263	LEU	0	-0.017	0.007	40.470	0.002	0.002	0.000	0.000	0.000
202	A	264	THR	0	-0.007	-0.015	43.981	0.002	0.002	0.000	0.000	0.000
203	A	265	ILE	0	0.018	0.007	47.097	0.000	0.000	0.000	0.000	0.000
204	A	266	LYS	1	0.853	0.915	41.341	-0.100	-0.100	0.000	0.000	0.000
205	A	267	GLU	-1	-0.899	-0.951	41.788	0.103	0.103	0.000	0.000	0.000
206	A	268	ARG	1	0.924	0.958	44.532	-0.073	-0.073	0.000	0.000	0.000
207	A	269	ILE	0	0.003	0.012	49.369	-0.002	-0.002	0.000	0.000	0.000
208	A	270	ILE	0	0.006	0.010	49.376	-0.001	-0.001	0.000	0.000	0.000
209	A	271	PRO	0	-0.004	0.002	48.399	-0.002	-0.002	0.000	0.000	0.000
210	A	272	TYR	0	-0.002	0.002	47.686	0.000	0.000	0.000	0.000	0.000
211	A	273	ALA	0	0.001	0.027	54.119	-0.003	-0.003	0.000	0.000	0.000
212	A	274	VAL	0	0.066	0.006	56.425	-0.002	-0.002	0.000	0.000	0.000
213	A	275	ASP	-1	-0.885	-0.924	56.288	0.056	0.056	0.000	0.000	0.000
214	A	276	TYR	0	0.001	-0.008	51.421	0.000	0.000	0.000	0.000	0.000
215	A	277	PHE	0	-0.033	-0.014	57.616	-0.002	-0.002	0.000	0.000	0.000
216	A	278	LEU	0	-0.066	-0.052	61.046	-0.002	-0.002	0.000	0.000	0.000
217	A	279	GLY	0	-0.002	0.023	60.211	-0.001	-0.001	0.000	0.000	0.000
218	A	280	ILE	0	-0.070	-0.035	58.339	-0.001	-0.001	0.000	0.000	0.000
219	A	281	ILE	0	-0.043	-0.007	52.525	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:THR)