FMO DATABASE

FMODB ID: Z6RYN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2607956.9002
FMO2-HF: Nuclear repulsion	2517901.628053
FMO2-HF: Total energy	-90055.272147
FMO2-MP2: Total energy	-90323.765839

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.
-4.996	-1.713	0.033	-1.587	-1.729	0.001

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 : -0.071 / q_NPA : -0.052

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	35	LEU	0	-0.020	-0.006	3.333	-0.921	2.282	0.034	-1.583	-1.655	0.001
4	A	36	THR	0	0.049	0.015	5.765	-0.394	-0.394	0.000	0.000	0.000	0.000
5	A	37	GLU	-1	-0.853	-0.960	8.457	1.376	1.376	0.000	0.000	0.000	0.000
6	A	38	GLU	-1	-0.928	-0.959	10.545	0.656	0.656	0.000	0.000	0.000	0.000
7	A	39	GLN	0	0.007	0.000	8.503	0.199	0.199	0.000	0.000	0.000	0.000
8	A	40	LYS	1	0.923	0.977	4.779	-2.716	-2.636	-0.001	-0.004	-0.074	0.000
9	A	41	GLU	-1	-0.913	-0.962	8.496	0.890	0.890	0.000	0.000	0.000	0.000
10	A	42	THR	0	-0.051	-0.020	11.350	-0.188	-0.188	0.000	0.000	0.000	0.000
11	A	43	LEU	0	0.035	0.018	5.811	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	44	LYS	1	0.956	0.984	9.998	-1.107	-1.107	0.000	0.000	0.000	0.000
13	A	45	LYS	1	0.963	0.994	12.001	-0.887	-0.887	0.000	0.000	0.000	0.000
14	A	46	LEU	0	0.041	0.023	11.811	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	47	LYS	1	0.903	0.944	8.700	-1.574	-1.574	0.000	0.000	0.000	0.000
16	A	48	LEU	0	-0.037	-0.018	12.826	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	49	TYR	0	0.049	0.001	16.215	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	50	GLN	0	0.001	0.022	14.763	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.868	0.938	16.884	-0.603	-0.603	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.827	-0.921	18.279	0.367	0.367	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.065	-0.021	19.916	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	54	TYR	0	-0.015	-0.023	16.231	0.007	0.007	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.911	-0.942	21.602	0.365	0.365	0.000	0.000	0.000	0.000
24	A	56	TYR	0	-0.064	-0.045	24.347	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	57	GLU	-1	-0.891	-0.944	23.245	0.320	0.320	0.000	0.000	0.000	0.000
26	A	58	SER	0	0.030	0.009	25.529	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.880	0.949	27.444	-0.306	-0.306	0.000	0.000	0.000	0.000
28	A	60	PHE	0	0.050	0.031	29.476	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	61	GLU	-1	-0.911	-0.960	27.355	0.217	0.217	0.000	0.000	0.000	0.000
30	A	62	TYR	0	-0.044	-0.013	31.171	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.928	-0.972	33.337	0.162	0.162	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.037	-0.015	33.047	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	65	PHE	0	-0.036	-0.036	32.381	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	66	LEU	0	0.000	0.000	36.846	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	67	LEU	0	-0.045	-0.008	39.104	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	68	ARG	1	0.981	0.973	35.371	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	69	GLN	0	0.001	0.006	40.303	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	70	LYS	1	0.963	0.983	43.022	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	71	TYR	0	-0.011	-0.020	44.695	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	72	HIS	0	-0.012	0.010	44.762	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.897	-0.957	46.633	0.082	0.082	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.088	-0.046	48.979	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	75	TYR	0	-0.036	-0.010	46.516	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	76	GLY	0	0.062	0.038	51.042	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	77	PRO	0	0.058	0.024	52.775	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	78	ILE	0	-0.017	-0.007	54.096	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	79	TYR	0	0.005	-0.004	49.537	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	80	ASP	-1	-0.883	-0.943	55.988	0.055	0.055	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.913	0.951	58.384	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	82	ARG	1	0.858	0.930	54.341	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	83	ARG	1	0.939	0.982	57.681	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	84	GLU	-1	-0.971	-0.999	61.047	0.042	0.042	0.000	0.000	0.000	0.000
53	A	85	ALA	0	-0.021	-0.010	63.851	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.017	0.004	61.051	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	87	VAL	0	-0.055	-0.030	63.035	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	88	GLY	0	0.026	0.025	66.081	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	89	ASN	0	-0.065	-0.052	66.401	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	90	GLY	0	0.049	0.040	68.419	0.000	0.000	0.000	0.000	0.000	0.000
59	A	91	GLU	-1	-0.982	-0.995	70.933	0.026	0.026	0.000	0.000	0.000	0.000
60	A	92	ALA	0	0.007	-0.002	68.110	0.001	0.001	0.000	0.000	0.000	0.000
61	A	93	LYS	1	0.917	0.956	69.973	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	94	ILE	0	0.009	0.007	68.209	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	95	GLY	0	0.077	0.036	65.000	0.001	0.001	0.000	0.000	0.000	0.000
64	A	96	THR	0	-0.093	-0.044	62.545	0.000	0.000	0.000	0.000	0.000	0.000
65	A	97	PRO	0	-0.010	0.007	65.585	0.000	0.000	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.044	-0.019	68.154	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	99	LEU	0	-0.083	-0.041	64.649	0.000	0.000	0.000	0.000	0.000	0.000
68	A	100	PRO	0	0.027	0.012	66.353	0.001	0.001	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.917	-0.963	64.998	0.030	0.030	0.000	0.000	0.000	0.000
70	A	102	PHE	0	-0.007	0.003	59.053	0.001	0.001	0.000	0.000	0.000	0.000
71	A	103	TRP	0	0.015	-0.009	55.379	0.002	0.002	0.000	0.000	0.000	0.000
72	A	104	LEU	0	0.036	0.034	58.832	0.001	0.001	0.000	0.000	0.000	0.000
73	A	105	ARG	1	1.006	0.989	59.662	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	106	ALA	0	-0.018	0.002	57.421	0.000	0.000	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.057	-0.044	54.046	0.002	0.002	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.849	0.916	55.684	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	109	ASN	0	-0.037	0.004	57.635	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.034	-0.018	50.021	0.001	0.001	0.000	0.000	0.000	0.000
79	A	111	ASN	0	0.015	-0.012	51.316	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	112	THR	0	0.010	0.017	46.659	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	113	VAL	0	-0.024	-0.022	49.936	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.015	-0.011	51.819	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	115	HIS	0	-0.002	0.008	50.003	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	116	VAL	0	0.032	0.016	50.101	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	117	ILE	0	-0.096	-0.031	53.462	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.841	-0.910	56.637	0.026	0.026	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.885	-0.958	59.356	0.026	0.026	0.000	0.000	0.000	0.000
88	A	120	HIS	0	-0.063	-0.047	59.271	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.719	-0.808	58.079	0.029	0.029	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.893	-0.942	61.233	0.029	0.029	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.931	-0.975	63.265	0.023	0.023	0.000	0.000	0.000	0.000
92	A	124	ILE	0	-0.027	-0.033	61.195	0.000	0.000	0.000	0.000	0.000	0.000
93	A	125	LEU	0	-0.025	-0.027	57.567	0.001	0.001	0.000	0.000	0.000	0.000
94	A	126	VAL	0	0.013	0.025	61.367	0.002	0.002	0.000	0.000	0.000	0.000
95	A	127	TYR	0	-0.053	-0.023	64.002	0.000	0.000	0.000	0.000	0.000	0.000
96	A	128	LEU	0	-0.033	0.003	57.036	0.001	0.001	0.000	0.000	0.000	0.000
97	A	129	ASN	0	0.047	0.002	61.222	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	130	ASP	-1	-0.884	-0.965	57.077	0.051	0.051	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.021	0.004	52.080	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.926	0.979	51.809	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	133	CYS	0	-0.010	-0.002	45.598	0.001	0.001	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.887	-0.927	46.751	0.065	0.065	0.000	0.000	0.000	0.000
103	A	135	TYR	0	0.037	0.018	40.946	0.003	0.003	0.000	0.000	0.000	0.000
104	A	136	ILE	0	-0.006	0.000	40.321	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.917	0.972	41.483	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	138	LYS	1	0.820	0.911	36.943	-0.092	-0.092	0.000	0.000	0.000	0.000
107	A	139	ASN	0	-0.007	-0.005	39.378	0.005	0.005	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.825	0.886	31.099	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	141	GLU	-1	-0.830	-0.881	32.305	0.149	0.149	0.000	0.000	0.000	0.000
110	A	142	LYN	0	-0.002	0.007	28.438	0.010	0.010	0.000	0.000	0.000	0.000
111	A	143	LYS	1	0.897	0.950	29.951	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	144	GLU	-1	-0.796	-0.917	32.586	0.116	0.116	0.000	0.000	0.000	0.000
113	A	145	GLY	0	0.040	0.002	36.037	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	146	PHE	0	-0.045	-0.043	38.702	0.003	0.003	0.000	0.000	0.000	0.000
115	A	147	ILE	0	-0.015	0.010	42.340	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.012	0.017	45.810	0.002	0.002	0.000	0.000	0.000	0.000
117	A	149	SER	0	0.020	-0.011	48.277	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	150	PHE	0	0.007	-0.006	50.225	0.000	0.000	0.000	0.000	0.000	0.000
119	A	151	HIS	0	-0.001	0.002	54.863	0.000	0.000	0.000	0.000	0.000	0.000
120	A	152	PHE	0	0.026	0.008	57.022	0.000	0.000	0.000	0.000	0.000	0.000
121	A	153	ALA	0	-0.010	0.001	61.201	0.000	0.000	0.000	0.000	0.000	0.000
122	A	154	PRO	0	0.004	-0.013	64.836	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	155	ASN	0	0.022	0.025	63.003	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.027	-0.019	67.087	0.000	0.000	0.000	0.000	0.000	0.000
125	A	157	PHE	0	-0.035	-0.016	63.558	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	158	PHE	0	0.056	0.008	59.808	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	159	SER	0	-0.005	0.009	63.063	0.001	0.001	0.000	0.000	0.000	0.000
128	A	160	ASN	0	-0.010	0.022	57.219	0.000	0.000	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.045	0.018	60.298	0.000	0.000	0.000	0.000	0.000	0.000
130	A	162	VAL	0	-0.009	-0.018	54.296	0.001	0.001	0.000	0.000	0.000	0.000
131	A	163	LEU	0	-0.012	0.024	54.019	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.001	-0.009	49.362	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.888	0.955	44.487	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.041	-0.027	42.293	0.003	0.003	0.000	0.000	0.000	0.000
135	A	167	TYR	0	0.001	-0.029	39.793	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	168	HIS	0	-0.037	-0.027	36.994	0.012	0.012	0.000	0.000	0.000	0.000
137	A	169	MET	0	0.034	-0.001	34.337	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	170	LYS	1	0.895	0.955	26.433	-0.163	-0.163	0.000	0.000	0.000	0.000
139	A	178	PRO	0	0.011	-0.022	31.001	0.002	0.002	0.000	0.000	0.000	0.000
140	A	179	VAL	0	0.008	0.028	28.098	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	180	LEU	0	0.030	0.007	31.560	0.002	0.002	0.000	0.000	0.000	0.000
142	A	181	LEU	0	-0.097	-0.040	31.283	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	182	HIS	0	-0.018	-0.017	34.511	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	183	THR	0	0.037	0.023	38.176	0.003	0.003	0.000	0.000	0.000	0.000
145	A	184	GLU	-1	-0.862	-0.919	41.737	0.054	0.054	0.000	0.000	0.000	0.000
146	A	185	ALA	0	0.023	0.029	44.970	0.003	0.003	0.000	0.000	0.000	0.000
147	A	186	THR	0	-0.062	-0.017	48.461	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	187	VAL	0	0.016	-0.001	51.906	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	188	ILE	0	-0.015	0.004	54.118	0.000	0.000	0.000	0.000	0.000	0.000
150	A	189	ASP	-1	-0.917	-0.958	57.109	0.026	0.026	0.000	0.000	0.000	0.000
151	A	190	TRP	0	-0.041	-0.040	57.620	0.000	0.000	0.000	0.000	0.000	0.000
152	A	191	TYR	0	-0.020	-0.002	62.336	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	192	ASP	-1	-0.913	-0.967	65.956	0.015	0.015	0.000	0.000	0.000	0.000
154	A	193	ASN	0	-0.078	-0.044	67.724	0.000	0.000	0.000	0.000	0.000	0.000
155	A	194	LYS	1	0.885	0.945	65.662	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	195	ASN	0	0.010	0.012	59.390	0.002	0.002	0.000	0.000	0.000	0.000
157	A	196	ILE	0	0.028	0.031	59.844	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	197	LEU	0	0.029	0.027	55.580	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	198	LYS	1	0.883	0.945	58.756	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	199	LYS	1	0.825	0.937	61.221	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	200	ASN	0	0.006	-0.012	64.054	0.000	0.000	0.000	0.000	0.000	0.000
162	A	201	VAL	0	0.089	0.142	67.366	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	202	VAL	0	-0.030	-0.058	70.165	0.000	0.000	0.000	0.000	0.000	0.000
164	A	203	LYS	1	0.902	0.908	72.987	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	216	VAL	0	0.030	0.006	72.934	0.000	0.000	0.000	0.000	0.000	0.000
166	A	217	GLN	0	0.057	0.055	69.548	0.000	0.000	0.000	0.000	0.000	0.000
167	A	218	GLN	0	0.004	-0.009	68.355	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	219	THR	0	-0.008	0.000	63.404	0.001	0.001	0.000	0.000	0.000	0.000
169	A	220	VAL	0	0.058	-0.005	60.708	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	221	ASN	0	-0.040	-0.026	56.317	0.001	0.001	0.000	0.000	0.000	0.000
171	A	222	ARG	1	0.926	0.971	58.082	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	223	ASP	-1	-0.878	-0.928	53.281	0.024	0.024	0.000	0.000	0.000	0.000
173	A	224	SER	0	-0.067	-0.094	54.915	0.000	0.000	0.000	0.000	0.000	0.000
174	A	225	PHE	0	0.097	0.048	52.052	0.001	0.001	0.000	0.000	0.000	0.000
175	A	226	PHE	0	-0.011	-0.028	52.965	0.002	0.002	0.000	0.000	0.000	0.000
176	A	227	HIS	0	-0.009	-0.004	51.217	0.000	0.000	0.000	0.000	0.000	0.000
177	A	228	PHE	0	-0.009	0.002	46.749	0.001	0.001	0.000	0.000	0.000	0.000
178	A	229	PHE	0	-0.054	-0.029	48.656	0.003	0.003	0.000	0.000	0.000	0.000
179	A	230	THR	0	-0.024	-0.007	47.688	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	231	SER	0	-0.016	-0.015	44.630	0.003	0.003	0.000	0.000	0.000	0.000
181	A	232	HIS	0	0.024	0.014	41.032	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	233	LYS	1	0.905	0.929	37.940	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	234	VAL	0	0.120	0.045	33.182	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	235	PRO	0	-0.040	0.017	31.299	0.003	0.003	0.000	0.000	0.000	0.000
185	A	247	GLU	-1	-0.947	-0.979	37.842	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	248	VAL	0	0.025	-0.021	33.599	0.003	0.003	0.000	0.000	0.000	0.000
187	A	249	ALA	0	0.068	0.055	36.963	0.005	0.005	0.000	0.000	0.000	0.000
188	A	250	GLN	0	0.017	0.008	38.590	0.003	0.003	0.000	0.000	0.000	0.000
189	A	251	LEU	0	-0.054	-0.027	37.591	0.002	0.002	0.000	0.000	0.000	0.000
190	A	252	GLU	-1	-0.932	-0.959	34.503	0.052	0.052	0.000	0.000	0.000	0.000
191	A	253	MET	0	-0.001	-0.005	37.957	0.003	0.003	0.000	0.000	0.000	0.000
192	A	254	ILE	0	-0.016	-0.014	41.036	0.001	0.001	0.000	0.000	0.000	0.000
193	A	255	ILE	0	-0.053	-0.032	36.990	0.002	0.002	0.000	0.000	0.000	0.000
194	A	256	GLU	-1	-0.926	-0.971	36.201	0.060	0.060	0.000	0.000	0.000	0.000
195	A	257	GLY	0	0.021	0.022	39.932	0.002	0.002	0.000	0.000	0.000	0.000
196	A	258	ASP	-1	-0.851	-0.898	42.975	0.052	0.052	0.000	0.000	0.000	0.000
197	A	259	TYR	0	0.016	-0.017	37.613	0.004	0.004	0.000	0.000	0.000	0.000
198	A	260	GLU	-1	-0.905	-0.946	41.833	0.059	0.059	0.000	0.000	0.000	0.000
199	A	261	VAL	0	0.014	0.023	43.253	0.001	0.001	0.000	0.000	0.000	0.000
200	A	262	ALA	0	-0.007	-0.012	43.569	0.001	0.001	0.000	0.000	0.000	0.000
201	A	263	LEU	0	-0.019	0.010	40.006	0.001	0.001	0.000	0.000	0.000	0.000
202	A	264	THR	0	-0.010	-0.014	43.719	0.002	0.002	0.000	0.000	0.000	0.000
203	A	265	ILE	0	0.005	-0.002	46.815	0.000	0.000	0.000	0.000	0.000	0.000
204	A	266	LYS	1	0.908	0.952	41.117	-0.088	-0.088	0.000	0.000	0.000	0.000
205	A	267	GLU	-1	-0.936	-0.987	41.463	0.092	0.092	0.000	0.000	0.000	0.000
206	A	268	ARG	1	0.925	0.959	44.643	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	269	ILE	0	-0.004	0.010	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	270	ILE	0	0.001	0.007	48.861	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	271	PRO	0	-0.010	0.004	48.189	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	272	TYR	0	0.007	0.000	47.496	0.000	0.000	0.000	0.000	0.000	0.000
211	A	273	ALA	0	-0.002	0.023	53.837	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	274	VAL	0	0.064	0.004	56.151	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	275	ASP	-1	-0.892	-0.921	56.038	0.053	0.053	0.000	0.000	0.000	0.000
214	A	276	TYR	0	-0.005	-0.010	51.007	0.001	0.001	0.000	0.000	0.000	0.000
215	A	277	PHE	0	-0.027	-0.011	57.307	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	278	LEU	0	-0.074	-0.054	60.749	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	279	GLY	0	-0.009	0.013	59.861	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	280	ILE	0	-0.057	-0.030	58.229	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	281	ILE	0	-0.049	-0.010	52.116	0.002	0.002	0.000	0.000	0.000	0.000

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