FMO DATABASE

FMODB ID: Q1LYY

Calculation Name: 3C38-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C38

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KLK7

Base Structure: X-ray

Registration Date: 2023-03-14

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2519039.465259
FMO2-HF: Nuclear repulsion	2434553.194614
FMO2-HF: Total energy	-84486.270644
FMO2-MP2: Total energy	-84736.425975

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:52:THR)

Summations of interaction energy for fragment #1(A:52: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.
-24.684	-22.51	16.163	-9.071	-9.264	-0.037

Interaction energy analysis for fragmet #1(A:52:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.010

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	54	VAL	0	0.036	0.014	3.372	-2.914	-0.113	0.036	-1.359	-1.478	0.005
4	A	55	GLN	0	0.027	0.030	1.765	-21.511	-23.204	16.081	-7.367	-7.021	-0.042
5	A	56	THR	0	0.035	0.011	2.859	-0.565	0.391	0.047	-0.339	-0.663	0.000
6	A	57	SER	0	0.007	0.003	5.237	0.534	0.644	-0.001	-0.006	-0.102	0.000
7	A	58	SER	0	0.021	-0.003	7.428	0.100	0.100	0.000	0.000	0.000	0.000
8	A	59	LEU	0	-0.051	-0.005	7.740	0.088	0.088	0.000	0.000	0.000	0.000
9	A	60	ILE	0	0.038	0.014	9.175	0.194	0.194	0.000	0.000	0.000	0.000
10	A	61	GLN	0	-0.012	-0.011	11.304	0.103	0.103	0.000	0.000	0.000	0.000
11	A	62	SER	0	-0.044	-0.031	12.273	0.032	0.032	0.000	0.000	0.000	0.000
12	A	63	LEU	0	-0.022	-0.009	12.034	0.056	0.056	0.000	0.000	0.000	0.000
13	A	64	PHE	0	0.023	0.008	15.364	0.056	0.056	0.000	0.000	0.000	0.000
14	A	65	ASP	-1	-0.832	-0.918	17.147	-0.167	-0.167	0.000	0.000	0.000	0.000
15	A	66	PHE	0	-0.061	-0.020	18.033	0.029	0.029	0.000	0.000	0.000	0.000
16	A	67	ARG	1	0.898	0.961	19.765	0.188	0.188	0.000	0.000	0.000	0.000
17	A	68	LEU	0	0.034	0.014	21.260	0.024	0.024	0.000	0.000	0.000	0.000
18	A	69	ALA	0	-0.042	-0.019	22.597	0.022	0.022	0.000	0.000	0.000	0.000
19	A	70	ALA	0	0.015	0.011	23.928	0.016	0.016	0.000	0.000	0.000	0.000
20	A	71	LEU	0	0.010	0.011	25.616	0.015	0.015	0.000	0.000	0.000	0.000
21	A	72	ARG	1	0.941	0.984	24.300	0.133	0.133	0.000	0.000	0.000	0.000
22	A	73	ILE	0	-0.040	-0.018	26.561	0.011	0.011	0.000	0.000	0.000	0.000
23	A	74	HIS	0	0.000	-0.013	29.663	0.014	0.014	0.000	0.000	0.000	0.000
24	A	75	GLN	0	-0.016	0.006	31.642	0.004	0.004	0.000	0.000	0.000	0.000
25	A	76	ASP	-1	-0.774	-0.857	32.079	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	77	SER	0	-0.058	-0.011	34.217	0.008	0.008	0.000	0.000	0.000	0.000
27	A	78	THR	0	0.019	-0.013	35.624	0.006	0.006	0.000	0.000	0.000	0.000
28	A	79	ALA	0	-0.041	-0.030	37.351	0.004	0.004	0.000	0.000	0.000	0.000
29	A	80	LYS	1	0.878	0.932	36.626	0.069	0.069	0.000	0.000	0.000	0.000
30	A	81	ASN	0	0.040	0.043	40.833	0.005	0.005	0.000	0.000	0.000	0.000
31	A	82	ALA	0	0.067	0.011	42.583	0.002	0.002	0.000	0.000	0.000	0.000
32	A	83	SER	0	-0.040	-0.021	44.835	0.003	0.003	0.000	0.000	0.000	0.000
33	A	84	LEU	0	0.006	0.024	41.073	0.002	0.002	0.000	0.000	0.000	0.000
34	A	85	ILE	0	0.009	0.006	44.054	0.002	0.002	0.000	0.000	0.000	0.000
35	A	86	ASN	0	-0.015	-0.018	47.110	0.003	0.003	0.000	0.000	0.000	0.000
36	A	87	ALA	0	0.039	0.028	47.518	0.002	0.002	0.000	0.000	0.000	0.000
37	A	88	LEU	0	0.023	0.021	45.101	0.002	0.002	0.000	0.000	0.000	0.000
38	A	89	VAL	0	-0.021	-0.023	48.770	0.002	0.002	0.000	0.000	0.000	0.000
39	A	90	SER	0	-0.063	-0.034	51.770	0.002	0.002	0.000	0.000	0.000	0.000
40	A	91	ARG	1	0.795	0.899	49.400	0.033	0.033	0.000	0.000	0.000	0.000
41	A	92	ASP	-1	-0.803	-0.868	52.464	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	93	SER	0	0.024	0.002	49.168	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	94	SER	0	0.009	-0.012	48.213	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	95	ARG	1	0.784	0.889	49.231	0.035	0.035	0.000	0.000	0.000	0.000
45	A	96	LEU	0	-0.050	-0.033	44.822	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	97	ASP	-1	-0.814	-0.882	44.293	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	98	GLU	-1	-0.935	-0.961	43.978	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	99	PHE	0	-0.003	-0.003	41.071	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	100	PHE	0	0.008	-0.029	38.547	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	101	SER	0	0.040	0.031	39.430	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	102	SER	0	-0.009	-0.032	40.296	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	103	VAL	0	-0.122	-0.050	36.168	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.760	-0.843	35.260	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	105	GLU	-1	-0.947	-0.952	35.817	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	106	LEU	0	-0.038	-0.019	35.766	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	107	GLU	-1	-0.793	-0.868	29.437	-0.142	-0.142	0.000	0.000	0.000	0.000
57	A	108	LEU	0	0.004	0.017	31.724	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	109	SER	0	-0.069	-0.046	27.629	0.000	0.000	0.000	0.000	0.000	0.000
59	A	110	ASN	0	-0.096	-0.076	25.780	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.067	0.043	28.435	0.002	0.002	0.000	0.000	0.000	0.000
61	A	112	PRO	0	-0.064	-0.041	29.596	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	113	ASP	-1	-0.785	-0.864	28.411	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	114	LEU	0	-0.024	-0.014	31.554	0.007	0.007	0.000	0.000	0.000	0.000
64	A	115	ARG	1	0.769	0.835	34.195	0.075	0.075	0.000	0.000	0.000	0.000
65	A	116	PHE	0	0.043	0.027	36.652	0.003	0.003	0.000	0.000	0.000	0.000
66	A	117	ILE	0	-0.013	-0.009	39.572	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	118	SER	0	0.019	0.024	42.254	0.002	0.002	0.000	0.000	0.000	0.000
68	A	119	SER	0	-0.013	-0.020	44.091	0.000	0.000	0.000	0.000	0.000	0.000
69	A	120	HIS	0	0.009	0.002	46.004	0.002	0.002	0.000	0.000	0.000	0.000
70	A	121	ASP	-1	-0.815	-0.884	45.374	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	122	ASN	0	-0.008	0.016	46.391	0.000	0.000	0.000	0.000	0.000	0.000
72	A	123	ILE	0	0.011	-0.002	42.768	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	124	LEU	0	-0.087	-0.044	45.938	0.001	0.001	0.000	0.000	0.000	0.000
74	A	125	TRP	0	0.002	-0.026	40.088	0.000	0.000	0.000	0.000	0.000	0.000
75	A	126	ASP	-1	-0.804	-0.914	40.773	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	127	ASP	-1	-0.799	-0.893	37.186	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	128	GLY	0	0.002	0.014	40.853	0.000	0.000	0.000	0.000	0.000	0.000
78	A	129	ASN	0	-0.032	-0.032	35.970	0.002	0.002	0.000	0.000	0.000	0.000
79	A	130	ALA	0	-0.001	-0.009	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	131	SER	0	-0.012	-0.010	38.128	0.002	0.002	0.000	0.000	0.000	0.000
81	A	132	PHE	0	-0.036	-0.001	33.669	0.002	0.002	0.000	0.000	0.000	0.000
82	A	133	TYR	0	-0.037	-0.040	30.849	0.000	0.000	0.000	0.000	0.000	0.000
83	A	134	GLY	0	0.088	0.050	35.849	0.001	0.001	0.000	0.000	0.000	0.000
84	A	135	ILE	0	-0.108	-0.045	34.496	0.004	0.004	0.000	0.000	0.000	0.000
85	A	136	ALA	0	0.014	0.012	38.811	0.001	0.001	0.000	0.000	0.000	0.000
86	A	137	GLN	0	0.020	-0.010	41.760	0.000	0.000	0.000	0.000	0.000	0.000
87	A	138	GLN	0	0.028	0.003	43.500	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	139	GLU	-1	-0.822	-0.897	39.364	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	140	LEU	0	0.032	0.020	37.743	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	141	ASN	0	-0.018	-0.018	40.114	0.001	0.001	0.000	0.000	0.000	0.000
91	A	142	LYS	1	0.810	0.882	40.290	0.025	0.025	0.000	0.000	0.000	0.000
92	A	143	LEU	0	-0.005	-0.006	34.877	0.001	0.001	0.000	0.000	0.000	0.000
93	A	144	ILE	0	-0.033	0.003	37.518	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	145	ARG	1	0.816	0.860	39.432	0.021	0.021	0.000	0.000	0.000	0.000
95	A	146	ARG	1	0.857	0.931	34.816	0.034	0.034	0.000	0.000	0.000	0.000
96	A	147	VAL	0	0.011	0.027	33.119	0.001	0.001	0.000	0.000	0.000	0.000
97	A	148	ALA	0	-0.001	0.000	35.157	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	149	ILE	0	-0.035	-0.017	31.554	0.002	0.002	0.000	0.000	0.000	0.000
99	A	150	SER	0	0.036	0.007	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	151	GLY	0	-0.002	0.013	32.208	0.003	0.003	0.000	0.000	0.000	0.000
101	A	152	ASN	0	-0.015	-0.004	27.064	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	153	TRP	0	-0.033	-0.037	25.733	0.005	0.005	0.000	0.000	0.000	0.000
103	A	154	HIS	0	-0.018	-0.003	27.557	0.009	0.009	0.000	0.000	0.000	0.000
104	A	155	LEU	0	-0.004	0.004	24.143	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	156	VAL	0	-0.038	-0.016	27.901	0.010	0.010	0.000	0.000	0.000	0.000
106	A	157	GLN	0	0.030	0.006	28.702	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	158	THR	0	-0.023	-0.010	32.092	0.007	0.007	0.000	0.000	0.000	0.000
108	A	159	PRO	0	-0.018	-0.009	34.956	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	160	SER	0	0.002	-0.004	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	161	GLU	-1	-0.932	-0.961	38.102	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	162	GLY	0	0.003	-0.009	36.941	0.001	0.001	0.000	0.000	0.000	0.000
112	A	163	LYS	1	0.792	0.885	28.563	0.071	0.071	0.000	0.000	0.000	0.000
113	A	164	SER	0	-0.006	-0.002	31.097	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	165	VAL	0	0.022	0.018	31.048	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	166	HIS	0	0.063	0.040	26.881	0.003	0.003	0.000	0.000	0.000	0.000
116	A	167	ILE	0	-0.001	-0.012	28.254	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	168	LEU	0	0.024	0.031	22.932	0.007	0.007	0.000	0.000	0.000	0.000
118	A	169	MET	0	-0.034	-0.017	27.525	0.000	0.000	0.000	0.000	0.000	0.000
119	A	170	ARG	1	0.798	0.860	28.848	0.084	0.084	0.000	0.000	0.000	0.000
120	A	171	ARG	1	0.853	0.957	31.753	0.040	0.040	0.000	0.000	0.000	0.000
121	A	172	SER	0	-0.015	-0.037	34.679	0.001	0.001	0.000	0.000	0.000	0.000
122	A	173	SER	0	-0.013	-0.021	36.744	0.002	0.002	0.000	0.000	0.000	0.000
123	A	174	LEU	0	0.010	0.027	40.297	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	175	ILE	0	-0.049	-0.021	42.294	0.003	0.003	0.000	0.000	0.000	0.000
125	A	176	GLU	-1	-0.905	-0.952	45.091	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	177	ALA	0	-0.001	-0.012	47.908	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	178	GLY	0	-0.005	0.005	48.506	0.002	0.002	0.000	0.000	0.000	0.000
128	A	179	THR	0	-0.065	-0.048	49.892	0.001	0.001	0.000	0.000	0.000	0.000
129	A	180	GLY	0	0.064	0.065	51.297	0.002	0.002	0.000	0.000	0.000	0.000
130	A	181	GLN	0	-0.030	-0.043	46.761	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	182	VAL	0	-0.029	-0.020	44.273	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	183	VAL	0	0.038	0.036	46.638	0.002	0.002	0.000	0.000	0.000	0.000
133	A	184	GLY	0	0.008	-0.008	45.364	0.001	0.001	0.000	0.000	0.000	0.000
134	A	185	TYR	0	-0.048	-0.023	39.950	0.000	0.000	0.000	0.000	0.000	0.000
135	A	186	LEU	0	0.038	0.028	36.901	0.001	0.001	0.000	0.000	0.000	0.000
136	A	187	TYR	0	-0.028	-0.024	35.965	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	188	VAL	0	0.022	0.002	31.109	0.000	0.000	0.000	0.000	0.000	0.000
138	A	189	GLY	0	0.000	-0.011	30.317	0.002	0.002	0.000	0.000	0.000	0.000
139	A	190	ILE	0	0.011	0.019	24.700	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	191	VAL	0	-0.048	-0.009	27.761	0.006	0.006	0.000	0.000	0.000	0.000
141	A	192	LEU	0	0.012	-0.010	22.683	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	193	ASN	0	-0.044	-0.023	24.832	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	194	ASP	-1	-0.785	-0.893	26.447	-0.079	-0.079	0.000	0.000	0.000	0.000
144	A	195	ASN	0	0.010	0.020	24.617	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	196	PHE	0	0.014	-0.008	22.264	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	197	ALA	0	0.002	0.007	22.133	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	198	LEU	0	0.007	0.009	20.621	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	199	LEU	0	-0.006	-0.003	16.888	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	200	GLU	-1	-0.760	-0.845	17.307	-0.317	-0.317	0.000	0.000	0.000	0.000
150	A	201	ASN	0	-0.050	0.003	17.703	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	202	ILE	0	0.018	0.012	13.347	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	203	ARG	1	0.774	0.840	13.314	0.243	0.243	0.000	0.000	0.000	0.000
153	A	204	SER	0	-0.052	-0.049	13.171	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	205	GLY	0	0.017	0.015	13.868	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	206	SER	0	-0.049	-0.065	8.944	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	207	ASN	0	-0.098	-0.052	8.936	-0.094	-0.094	0.000	0.000	0.000	0.000
157	A	208	SER	0	0.003	0.039	8.869	0.012	0.012	0.000	0.000	0.000	0.000
158	A	209	GLU	-1	-0.785	-0.847	10.657	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	210	ASN	0	-0.037	-0.050	12.899	0.048	0.048	0.000	0.000	0.000	0.000
160	A	211	LEU	0	-0.004	0.015	11.356	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	212	VAL	0	-0.018	-0.015	14.936	0.045	0.045	0.000	0.000	0.000	0.000
162	A	213	LEU	0	-0.008	0.027	17.102	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	214	ALA	0	0.025	0.004	19.133	0.015	0.015	0.000	0.000	0.000	0.000
164	A	215	VAL	0	-0.019	-0.013	21.165	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	216	ASP	-1	-0.866	-0.908	22.655	0.007	0.007	0.000	0.000	0.000	0.000
166	A	217	THR	0	-0.023	-0.033	22.003	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	218	THR	0	-0.043	-0.015	23.905	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	219	PRO	0	-0.014	-0.013	22.768	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	220	LEU	0	-0.064	-0.023	23.055	0.009	0.009	0.000	0.000	0.000	0.000
170	A	221	VAL	0	0.021	0.011	21.348	0.004	0.004	0.000	0.000	0.000	0.000
171	A	222	SER	0	0.031	0.002	19.960	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	223	THR	0	0.066	0.029	17.417	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	224	LEU	0	-0.074	-0.019	18.218	0.001	0.001	0.000	0.000	0.000	0.000
174	A	225	LYS	1	0.803	0.878	18.468	0.181	0.181	0.000	0.000	0.000	0.000
175	A	226	GLY	0	-0.013	0.001	23.533	0.009	0.009	0.000	0.000	0.000	0.000
176	A	227	ASN	0	-0.069	-0.038	23.731	0.005	0.005	0.000	0.000	0.000	0.000
177	A	228	GLU	-1	-0.716	-0.827	19.020	-0.121	-0.121	0.000	0.000	0.000	0.000
178	A	229	PRO	0	-0.042	-0.025	19.616	0.007	0.007	0.000	0.000	0.000	0.000
179	A	230	TYR	0	-0.043	-0.033	15.866	0.003	0.003	0.000	0.000	0.000	0.000
180	A	231	SER	0	0.032	0.019	20.946	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	232	LEU	0	0.046	-0.001	21.067	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	233	ASP	-1	-0.889	-0.934	21.552	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	234	TYR	0	-0.003	-0.008	15.279	0.012	0.012	0.000	0.000	0.000	0.000
184	A	235	VAL	0	-0.001	-0.001	16.038	0.003	0.003	0.000	0.000	0.000	0.000
185	A	236	VAL	0	0.006	0.020	17.533	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	237	HIS	0	-0.069	-0.035	19.920	0.011	0.011	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.073	-0.029	15.501	0.016	0.016	0.000	0.000	0.000	0.000
188	A	239	ALA	0	-0.003	-0.011	15.559	0.010	0.010	0.000	0.000	0.000	0.000
189	A	240	LYS	1	0.851	0.916	8.088	-0.251	-0.251	0.000	0.000	0.000	0.000
190	A	241	ASP	-1	-0.822	-0.901	6.279	-0.201	-0.201	0.000	0.000	0.000	0.000
191	A	242	ALA	0	0.034	0.043	9.072	0.114	0.114	0.000	0.000	0.000	0.000
192	A	243	MET	0	-0.018	-0.028	5.965	0.046	0.046	0.000	0.000	0.000	0.000
193	A	244	ARG	1	0.772	0.865	9.959	-0.102	-0.102	0.000	0.000	0.000	0.000
194	A	245	ASP	-1	-0.801	-0.863	13.339	0.100	0.100	0.000	0.000	0.000	0.000
195	A	246	SER	0	-0.037	-0.029	13.250	0.008	0.008	0.000	0.000	0.000	0.000
196	A	247	PHE	0	0.021	0.003	13.343	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	248	ILE	0	0.021	0.032	7.150	0.007	0.007	0.000	0.000	0.000	0.000
198	A	249	VAL	0	0.038	0.016	10.593	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	250	GLY	0	0.026	0.032	8.618	0.072	0.072	0.000	0.000	0.000	0.000
200	A	251	GLN	0	-0.017	-0.035	9.479	0.055	0.055	0.000	0.000	0.000	0.000
201	A	252	THR	0	0.012	0.011	10.413	0.038	0.038	0.000	0.000	0.000	0.000
202	A	253	PHE	0	-0.031	-0.001	12.538	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	254	LEU	0	0.012	0.019	14.938	0.014	0.014	0.000	0.000	0.000	0.000
204	A	255	GLU	-1	-0.886	-0.927	15.938	0.037	0.037	0.000	0.000	0.000	0.000
205	A	256	VAL	0	0.009	-0.010	18.404	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	257	GLU	-1	-0.868	-0.928	21.718	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	258	SER	0	-0.044	-0.030	18.034	0.004	0.004	0.000	0.000	0.000	0.000
208	A	259	VAL	0	-0.022	0.003	20.246	0.023	0.023	0.000	0.000	0.000	0.000
209	A	260	PRO	0	-0.006	-0.005	18.294	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	261	THR	0	-0.040	-0.026	19.502	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	262	TYR	0	-0.014	-0.031	19.970	0.008	0.008	0.000	0.000	0.000	0.000
212	A	263	LEU	0	-0.009	-0.004	19.979	0.000	0.000	0.000	0.000	0.000	0.000
213	A	264	CYS	0	-0.004	0.027	16.419	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	265	VAL	0	0.037	0.010	13.105	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	266	TYR	0	0.009	-0.012	13.407	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	267	SER	0	-0.021	-0.023	8.694	0.025	0.025	0.000	0.000	0.000	0.000
217	A	268	ILE	0	0.002	-0.002	11.118	0.037	0.037	0.000	0.000	0.000	0.000
218	A	269	GLN	0	-0.003	-0.004	8.080	-0.209	-0.209	0.000	0.000	0.000	0.000
219	A	270	THR	0	-0.028	-0.035	10.621	0.078	0.078	0.000	0.000	0.000	0.000
220	A	271	ASN	0	-0.087	-0.037	10.420	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:THR)