FMO DATABASE

FMODB ID: QY71Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2616207.279981
FMO2-HF: Nuclear repulsion	2526149.21667
FMO2-HF: Total energy	-90058.063312
FMO2-MP2: Total energy	-90326.495569

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.
-2.047	0.346	0.01	-1.041	-1.361	0.002

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 : -0.045 / q_NPA : -0.063

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	-0.019	-0.007	3.462	0.975	3.242	0.011	-1.027	-1.250	0.002
4	A	36	THR	0	0.012	-0.028	5.632	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	37	GLU	-1	-0.811	-0.895	8.218	1.617	1.617	0.000	0.000	0.000	0.000
6	A	38	GLU	-1	-0.814	-0.890	10.552	0.658	0.658	0.000	0.000	0.000	0.000
7	A	39	GLN	0	0.003	0.018	8.008	0.109	0.109	0.000	0.000	0.000	0.000
8	A	40	LYS	1	0.848	0.902	4.660	-1.783	-1.657	-0.001	-0.014	-0.111	0.000
9	A	41	GLU	-1	-0.778	-0.874	8.002	1.027	1.027	0.000	0.000	0.000	0.000
10	A	42	THR	0	-0.045	-0.030	11.519	-0.182	-0.182	0.000	0.000	0.000	0.000
11	A	43	LEU	0	0.015	0.019	5.474	-0.151	-0.151	0.000	0.000	0.000	0.000
12	A	44	LYS	1	0.810	0.879	9.563	-1.300	-1.300	0.000	0.000	0.000	0.000
13	A	45	LYS	1	0.895	0.953	11.701	-0.972	-0.972	0.000	0.000	0.000	0.000
14	A	46	LEU	0	0.046	0.018	11.709	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	47	LYS	1	0.916	0.960	9.299	-1.757	-1.757	0.000	0.000	0.000	0.000
16	A	48	LEU	0	0.003	0.011	12.828	-0.113	-0.113	0.000	0.000	0.000	0.000
17	A	49	TYR	0	0.021	-0.005	16.241	-0.065	-0.065	0.000	0.000	0.000	0.000
18	A	50	GLN	0	0.002	0.013	14.834	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.771	0.871	16.552	-0.586	-0.586	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.820	-0.904	18.092	0.367	0.367	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.076	-0.056	19.985	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	54	TYR	0	0.018	0.007	16.315	0.002	0.002	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.792	-0.855	21.737	0.414	0.414	0.000	0.000	0.000	0.000
24	A	56	TYR	0	-0.076	-0.060	24.364	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	57	GLU	-1	-0.840	-0.893	22.897	0.344	0.344	0.000	0.000	0.000	0.000
26	A	58	SER	0	-0.011	-0.026	24.695	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.814	0.905	26.978	-0.336	-0.336	0.000	0.000	0.000	0.000
28	A	60	PHE	0	0.055	0.028	29.604	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	61	GLU	-1	-0.936	-0.967	28.597	0.220	0.220	0.000	0.000	0.000	0.000
30	A	62	TYR	0	0.004	-0.002	31.254	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.926	-0.969	33.288	0.185	0.185	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.034	-0.007	33.323	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	65	PHE	0	-0.026	-0.026	33.074	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	66	LEU	0	-0.010	0.000	36.868	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	67	LEU	0	-0.032	-0.012	39.075	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	68	ARG	1	0.943	0.957	35.601	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	69	GLN	0	0.022	0.009	40.049	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	70	LYS	1	0.931	0.978	43.056	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	71	TYR	0	-0.004	-0.014	44.378	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	72	HIS	0	-0.040	-0.019	45.029	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.850	-0.918	46.851	0.091	0.091	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.076	-0.036	48.758	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	75	TYR	0	-0.013	-0.012	46.419	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	76	GLY	0	0.046	0.038	51.183	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	77	PRO	0	0.039	0.008	52.856	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	78	ILE	0	-0.063	-0.031	53.775	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	79	TYR	0	0.030	0.015	49.820	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	80	ASP	-1	-0.758	-0.854	55.989	0.060	0.060	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.927	0.967	58.523	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	82	ARG	1	0.824	0.930	54.740	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	83	ARG	1	0.790	0.881	58.231	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	84	GLU	-1	-0.835	-0.928	61.699	0.047	0.047	0.000	0.000	0.000	0.000
53	A	85	ALA	0	-0.034	-0.017	64.143	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.024	-0.002	61.465	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	87	VAL	0	-0.050	-0.036	63.884	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	88	GLY	0	0.009	0.017	66.892	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	89	ASN	0	-0.053	-0.031	66.162	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	90	GLY	0	0.018	0.025	68.693	0.001	0.001	0.000	0.000	0.000	0.000
59	A	91	GLU	-1	-0.951	-0.989	71.651	0.030	0.030	0.000	0.000	0.000	0.000
60	A	92	ALA	0	0.033	0.014	68.160	0.001	0.001	0.000	0.000	0.000	0.000
61	A	93	LYS	1	0.849	0.925	69.271	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	94	ILE	0	-0.040	-0.013	68.552	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	95	GLY	0	0.047	0.023	65.453	0.001	0.001	0.000	0.000	0.000	0.000
64	A	96	THR	0	-0.071	-0.053	63.201	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	97	PRO	0	0.001	0.010	66.208	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.055	-0.025	68.607	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	99	LEU	0	-0.071	-0.032	65.308	0.000	0.000	0.000	0.000	0.000	0.000
68	A	100	PRO	0	0.056	0.029	67.001	0.001	0.001	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.843	-0.905	65.648	0.030	0.030	0.000	0.000	0.000	0.000
70	A	102	PHE	0	-0.005	0.009	59.635	0.001	0.001	0.000	0.000	0.000	0.000
71	A	103	TRP	0	0.000	-0.027	55.837	0.001	0.001	0.000	0.000	0.000	0.000
72	A	104	LEU	0	0.017	0.024	59.340	0.001	0.001	0.000	0.000	0.000	0.000
73	A	105	ARG	1	0.917	0.928	60.557	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	106	ALA	0	-0.021	-0.005	57.957	0.000	0.000	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.034	-0.027	54.590	0.001	0.001	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.811	0.874	56.505	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	109	ASN	0	-0.052	-0.010	58.656	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.024	-0.016	51.017	0.001	0.001	0.000	0.000	0.000	0.000
79	A	111	ASN	0	-0.016	-0.014	51.888	0.001	0.001	0.000	0.000	0.000	0.000
80	A	112	THR	0	0.001	-0.010	47.455	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	113	VAL	0	-0.007	-0.020	50.611	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.021	-0.003	52.547	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	115	HIS	0	-0.016	-0.001	51.579	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	116	VAL	0	-0.023	-0.008	50.538	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	117	ILE	0	-0.070	-0.022	53.946	0.000	0.000	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.843	-0.924	57.398	0.023	0.023	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.833	-0.914	60.104	0.026	0.026	0.000	0.000	0.000	0.000
88	A	120	HIS	0	-0.073	-0.053	60.095	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.741	-0.846	58.647	0.031	0.031	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.853	-0.920	61.754	0.031	0.031	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.864	-0.932	63.873	0.024	0.024	0.000	0.000	0.000	0.000
92	A	124	ILE	0	-0.024	-0.016	61.513	0.000	0.000	0.000	0.000	0.000	0.000
93	A	125	LEU	0	0.011	-0.006	58.166	0.001	0.001	0.000	0.000	0.000	0.000
94	A	126	VAL	0	0.001	0.011	62.204	0.001	0.001	0.000	0.000	0.000	0.000
95	A	127	TYR	0	-0.024	-0.020	64.623	0.000	0.000	0.000	0.000	0.000	0.000
96	A	128	LEU	0	-0.047	-0.003	57.539	0.001	0.001	0.000	0.000	0.000	0.000
97	A	129	ASN	0	0.027	-0.010	61.259	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	130	ASP	-1	-0.854	-0.936	57.422	0.056	0.056	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.002	0.011	52.736	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.821	0.908	52.179	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	133	CYS	0	0.038	0.004	45.923	0.001	0.001	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.906	-0.920	47.290	0.073	0.073	0.000	0.000	0.000	0.000
103	A	135	TYR	0	0.012	0.005	41.154	0.002	0.002	0.000	0.000	0.000	0.000
104	A	136	ILE	0	-0.002	0.012	40.456	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.897	0.947	41.793	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	138	LYS	1	0.814	0.906	36.900	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	139	ASN	0	-0.015	-0.009	39.356	0.006	0.006	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.806	0.873	31.601	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	141	GLU	-1	-0.838	-0.883	32.761	0.174	0.174	0.000	0.000	0.000	0.000
110	A	142	LYN	0	-0.020	-0.005	28.820	0.014	0.014	0.000	0.000	0.000	0.000
111	A	143	LYS	1	0.896	0.951	30.422	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	144	GLU	-1	-0.689	-0.844	32.935	0.133	0.133	0.000	0.000	0.000	0.000
113	A	145	GLY	0	0.050	0.005	36.217	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	146	PHE	0	-0.039	-0.029	39.013	0.003	0.003	0.000	0.000	0.000	0.000
115	A	147	ILE	0	0.027	0.015	42.641	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.018	0.006	46.059	0.002	0.002	0.000	0.000	0.000	0.000
117	A	149	SER	0	-0.012	-0.029	48.652	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	150	PHE	0	0.032	0.015	50.707	0.000	0.000	0.000	0.000	0.000	0.000
119	A	151	HIS	0	0.001	-0.004	55.431	0.000	0.000	0.000	0.000	0.000	0.000
120	A	152	PHE	0	0.043	0.005	57.463	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	153	ALA	0	0.011	0.017	61.932	0.000	0.000	0.000	0.000	0.000	0.000
122	A	154	PRO	0	-0.007	-0.021	65.482	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	155	ASN	0	0.042	0.048	63.588	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.020	-0.016	67.769	0.000	0.000	0.000	0.000	0.000	0.000
125	A	157	PHE	0	-0.007	-0.004	64.098	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	158	PHE	0	0.029	0.006	60.408	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	159	SER	0	-0.041	-0.005	62.963	0.001	0.001	0.000	0.000	0.000	0.000
128	A	160	ASN	0	-0.025	-0.021	58.265	0.000	0.000	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.040	0.019	60.783	0.000	0.000	0.000	0.000	0.000	0.000
130	A	162	VAL	0	-0.039	-0.028	55.132	0.001	0.001	0.000	0.000	0.000	0.000
131	A	163	LEU	0	-0.003	0.026	54.739	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.012	-0.030	50.190	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.806	0.896	45.125	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.044	-0.014	42.413	0.003	0.003	0.000	0.000	0.000	0.000
135	A	167	TYR	0	0.005	-0.027	40.251	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	168	HIS	0	-0.020	-0.011	37.200	0.014	0.014	0.000	0.000	0.000	0.000
137	A	169	MET	0	0.004	-0.008	34.708	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	170	LYS	1	0.894	0.941	26.693	-0.194	-0.194	0.000	0.000	0.000	0.000
139	A	178	PRO	0	0.006	-0.015	31.836	0.002	0.002	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.002	0.010	28.567	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	180	LEU	0	0.024	0.021	32.003	0.004	0.004	0.000	0.000	0.000	0.000
142	A	181	LEU	0	-0.079	-0.036	31.254	0.001	0.001	0.000	0.000	0.000	0.000
143	A	182	HIS	0	-0.061	-0.047	34.880	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	183	THR	0	0.018	0.021	38.475	0.005	0.005	0.000	0.000	0.000	0.000
145	A	184	GLU	-1	-0.846	-0.916	42.104	0.070	0.070	0.000	0.000	0.000	0.000
146	A	185	ALA	0	0.041	0.026	45.401	0.002	0.002	0.000	0.000	0.000	0.000
147	A	186	THR	0	-0.052	-0.005	49.052	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	187	VAL	0	0.022	0.003	52.519	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	188	ILE	0	0.006	0.015	54.389	0.000	0.000	0.000	0.000	0.000	0.000
150	A	189	ASP	-1	-0.877	-0.918	57.535	0.033	0.033	0.000	0.000	0.000	0.000
151	A	190	TRP	0	-0.029	-0.038	58.095	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	191	TYR	0	-0.032	-0.006	62.731	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	192	ASP	-1	-0.829	-0.926	66.223	0.018	0.018	0.000	0.000	0.000	0.000
154	A	193	ASN	0	-0.140	-0.085	68.372	0.000	0.000	0.000	0.000	0.000	0.000
155	A	194	LYS	1	0.810	0.915	66.961	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	195	ASN	0	0.026	0.015	59.935	0.001	0.001	0.000	0.000	0.000	0.000
157	A	196	ILE	0	0.031	0.026	60.634	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	197	LEU	0	0.017	0.036	56.044	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	198	LYS	1	0.912	0.953	59.445	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	199	LYS	1	0.815	0.910	62.149	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	200	ASN	0	0.035	0.022	64.824	0.000	0.000	0.000	0.000	0.000	0.000
162	A	201	VAL	0	0.043	0.017	67.858	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	202	VAL	0	-0.035	-0.013	71.151	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	203	LYS	1	0.890	0.923	73.677	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	216	VAL	0	0.022	0.000	73.802	0.000	0.000	0.000	0.000	0.000	0.000
166	A	217	GLN	0	0.059	0.047	69.774	0.000	0.000	0.000	0.000	0.000	0.000
167	A	218	GLN	0	0.033	0.022	68.957	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	219	THR	0	-0.019	-0.005	64.284	0.001	0.001	0.000	0.000	0.000	0.000
169	A	220	VAL	0	0.039	0.020	60.839	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	221	ASN	0	0.003	-0.004	56.460	0.001	0.001	0.000	0.000	0.000	0.000
171	A	222	ARG	1	0.851	0.921	58.484	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	223	ASP	-1	-0.854	-0.904	54.326	0.024	0.024	0.000	0.000	0.000	0.000
173	A	224	SER	0	-0.019	-0.047	55.671	0.000	0.000	0.000	0.000	0.000	0.000
174	A	225	PHE	0	0.072	0.032	52.860	0.001	0.001	0.000	0.000	0.000	0.000
175	A	226	PHE	0	-0.021	-0.030	53.773	0.002	0.002	0.000	0.000	0.000	0.000
176	A	227	HIS	0	-0.033	-0.021	52.049	0.002	0.002	0.000	0.000	0.000	0.000
177	A	228	PHE	0	0.007	0.024	47.070	0.002	0.002	0.000	0.000	0.000	0.000
178	A	229	PHE	0	-0.035	-0.006	49.298	0.003	0.003	0.000	0.000	0.000	0.000
179	A	230	THR	0	-0.036	-0.030	47.575	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	231	SER	0	-0.019	-0.010	45.057	0.003	0.003	0.000	0.000	0.000	0.000
181	A	232	HIS	0	0.018	0.014	41.715	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	233	LYS	1	0.926	0.948	38.251	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	234	VAL	0	0.050	0.025	34.061	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	235	PRO	0	-0.003	0.016	32.119	0.004	0.004	0.000	0.000	0.000	0.000
185	A	247	GLU	-1	-0.945	-0.987	38.841	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	248	VAL	0	-0.008	-0.021	34.051	0.004	0.004	0.000	0.000	0.000	0.000
187	A	249	ALA	0	0.065	0.038	37.451	0.005	0.005	0.000	0.000	0.000	0.000
188	A	250	GLN	0	0.032	0.017	38.971	0.004	0.004	0.000	0.000	0.000	0.000
189	A	251	LEU	0	-0.037	-0.020	38.765	0.003	0.003	0.000	0.000	0.000	0.000
190	A	252	GLU	-1	-0.941	-0.968	34.318	0.050	0.050	0.000	0.000	0.000	0.000
191	A	253	MET	0	0.033	0.022	38.537	0.003	0.003	0.000	0.000	0.000	0.000
192	A	254	ILE	0	-0.007	-0.008	41.567	0.002	0.002	0.000	0.000	0.000	0.000
193	A	255	ILE	0	-0.041	-0.021	37.573	0.003	0.003	0.000	0.000	0.000	0.000
194	A	256	GLU	-1	-0.937	-0.967	37.943	0.056	0.056	0.000	0.000	0.000	0.000
195	A	257	GLY	0	0.012	0.011	40.805	0.002	0.002	0.000	0.000	0.000	0.000
196	A	258	ASP	-1	-0.803	-0.873	43.589	0.056	0.056	0.000	0.000	0.000	0.000
197	A	259	TYR	0	0.041	-0.004	38.832	0.004	0.004	0.000	0.000	0.000	0.000
198	A	260	GLU	-1	-0.868	-0.908	42.499	0.057	0.057	0.000	0.000	0.000	0.000
199	A	261	VAL	0	0.040	0.024	43.991	0.001	0.001	0.000	0.000	0.000	0.000
200	A	262	ALA	0	-0.016	-0.001	43.909	0.001	0.001	0.000	0.000	0.000	0.000
201	A	263	LEU	0	-0.023	-0.011	40.533	0.002	0.002	0.000	0.000	0.000	0.000
202	A	264	THR	0	-0.028	-0.023	44.109	0.002	0.002	0.000	0.000	0.000	0.000
203	A	265	ILE	0	0.022	-0.001	47.317	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	266	LYS	1	0.807	0.893	41.410	-0.096	-0.096	0.000	0.000	0.000	0.000
205	A	267	GLU	-1	-0.892	-0.938	41.883	0.100	0.100	0.000	0.000	0.000	0.000
206	A	268	ARG	1	0.931	0.964	44.820	-0.066	-0.066	0.000	0.000	0.000	0.000
207	A	269	ILE	0	0.009	0.013	49.679	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	270	ILE	0	0.000	0.011	49.474	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	271	PRO	0	-0.008	0.001	48.651	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	272	TYR	0	0.007	0.002	47.966	0.000	0.000	0.000	0.000	0.000	0.000
211	A	273	ALA	0	0.016	0.025	54.347	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	274	VAL	0	0.022	0.000	56.879	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	275	ASP	-1	-0.860	-0.935	56.471	0.053	0.053	0.000	0.000	0.000	0.000
214	A	276	TYR	0	-0.002	-0.005	51.947	0.000	0.000	0.000	0.000	0.000	0.000
215	A	277	PHE	0	-0.019	-0.001	58.016	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	278	LEU	0	-0.060	-0.038	61.539	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	279	GLY	0	0.001	0.014	60.490	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	280	ILE	0	-0.073	-0.032	58.507	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	281	ILE	0	-0.042	-0.007	52.862	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)