FMO DATABASE

FMODB ID: R5L98

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2516575.711761
FMO2-HF: Nuclear repulsion	2432090.57844
FMO2-HF: Total energy	-84485.133322
FMO2-MP2: Total energy	-84735.473951

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.
-21.611	-15.067	8.958	-6.864	-8.638	-0.013

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 : 0.030 / q_NPA : -0.001

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	0.042	0.007	3.800	-2.261	0.030	-0.007	-1.027	-1.257	0.006
4	A	55	GLN	0	0.016	0.012	1.977	-17.927	-14.708	8.905	-5.451	-6.672	-0.020
5	A	56	THR	0	0.037	0.027	2.975	-1.333	-0.299	0.060	-0.386	-0.709	0.001
6	A	57	SER	0	0.012	0.003	5.515	0.638	0.638	0.000	0.000	0.000	0.000
7	A	58	SER	0	0.011	-0.004	7.055	0.065	0.065	0.000	0.000	0.000	0.000
8	A	59	LEU	0	-0.036	-0.004	7.705	0.042	0.042	0.000	0.000	0.000	0.000
9	A	60	ILE	0	0.021	0.006	9.031	0.164	0.164	0.000	0.000	0.000	0.000
10	A	61	GLN	0	0.010	0.008	11.349	0.089	0.089	0.000	0.000	0.000	0.000
11	A	62	SER	0	-0.035	-0.017	12.196	0.028	0.028	0.000	0.000	0.000	0.000
12	A	63	LEU	0	-0.022	-0.009	12.126	0.052	0.052	0.000	0.000	0.000	0.000
13	A	64	PHE	0	-0.005	-0.009	15.218	0.052	0.052	0.000	0.000	0.000	0.000
14	A	65	ASP	-1	-0.851	-0.933	16.884	-0.130	-0.130	0.000	0.000	0.000	0.000
15	A	66	PHE	0	-0.071	-0.031	17.856	0.028	0.028	0.000	0.000	0.000	0.000
16	A	67	ARG	1	0.953	0.985	19.600	0.183	0.183	0.000	0.000	0.000	0.000
17	A	68	LEU	0	0.028	0.011	21.494	0.022	0.022	0.000	0.000	0.000	0.000
18	A	69	ALA	0	-0.043	-0.023	22.563	0.020	0.020	0.000	0.000	0.000	0.000
19	A	70	ALA	0	0.014	0.013	23.942	0.015	0.015	0.000	0.000	0.000	0.000
20	A	71	LEU	0	0.014	0.010	25.896	0.013	0.013	0.000	0.000	0.000	0.000
21	A	72	ARG	1	0.943	0.982	24.235	0.114	0.114	0.000	0.000	0.000	0.000
22	A	73	ILE	0	-0.054	-0.026	26.383	0.011	0.011	0.000	0.000	0.000	0.000
23	A	74	HIS	0	0.019	0.000	29.982	0.014	0.014	0.000	0.000	0.000	0.000
24	A	75	GLN	0	-0.011	0.008	31.701	0.005	0.005	0.000	0.000	0.000	0.000
25	A	76	ASP	-1	-0.780	-0.868	32.028	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	77	SER	0	-0.074	-0.023	34.263	0.007	0.007	0.000	0.000	0.000	0.000
27	A	78	THR	0	-0.004	-0.023	35.809	0.004	0.004	0.000	0.000	0.000	0.000
28	A	79	ALA	0	-0.037	-0.013	37.426	0.004	0.004	0.000	0.000	0.000	0.000
29	A	80	LYS	1	0.916	0.955	36.516	0.059	0.059	0.000	0.000	0.000	0.000
30	A	81	ASN	0	0.040	0.040	41.023	0.004	0.004	0.000	0.000	0.000	0.000
31	A	82	ALA	0	0.073	0.028	42.761	0.001	0.001	0.000	0.000	0.000	0.000
32	A	83	SER	0	-0.023	-0.015	45.240	0.002	0.002	0.000	0.000	0.000	0.000
33	A	84	LEU	0	0.001	0.027	41.049	0.002	0.002	0.000	0.000	0.000	0.000
34	A	85	ILE	0	0.020	0.000	43.763	0.002	0.002	0.000	0.000	0.000	0.000
35	A	86	ASN	0	-0.022	-0.023	46.889	0.003	0.003	0.000	0.000	0.000	0.000
36	A	87	ALA	0	0.028	0.010	47.543	0.002	0.002	0.000	0.000	0.000	0.000
37	A	88	LEU	0	0.005	0.016	45.409	0.001	0.001	0.000	0.000	0.000	0.000
38	A	89	VAL	0	0.030	0.018	48.811	0.002	0.002	0.000	0.000	0.000	0.000
39	A	90	SER	0	-0.080	-0.039	51.716	0.002	0.002	0.000	0.000	0.000	0.000
40	A	91	ARG	1	0.822	0.896	49.801	0.029	0.029	0.000	0.000	0.000	0.000
41	A	92	ASP	-1	-0.807	-0.861	52.454	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	93	SER	0	-0.004	-0.012	49.470	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	94	SER	0	0.054	0.013	48.642	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	95	ARG	1	0.804	0.898	49.821	0.033	0.033	0.000	0.000	0.000	0.000
45	A	96	LEU	0	-0.077	-0.043	45.259	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	97	ASP	-1	-0.825	-0.899	44.757	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	98	GLU	-1	-0.937	-0.967	44.326	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	99	PHE	0	0.004	-0.003	41.040	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	100	PHE	0	0.023	-0.014	38.715	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	101	SER	0	0.031	0.029	39.523	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	102	SER	0	-0.013	-0.016	40.592	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	103	VAL	0	-0.103	-0.044	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.737	-0.830	35.418	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	105	GLU	-1	-0.949	-0.946	36.173	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	106	LEU	0	-0.055	-0.035	35.710	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	107	GLU	-1	-0.817	-0.901	30.116	-0.136	-0.136	0.000	0.000	0.000	0.000
57	A	108	LEU	0	-0.011	0.005	32.066	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	109	SER	0	-0.054	-0.022	28.243	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	110	ASN	0	-0.146	-0.090	26.285	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.037	0.029	28.863	0.004	0.004	0.000	0.000	0.000	0.000
61	A	112	PRO	0	-0.071	-0.048	30.033	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	113	ASP	-1	-0.787	-0.870	28.955	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	114	LEU	0	-0.028	-0.020	32.095	0.006	0.006	0.000	0.000	0.000	0.000
64	A	115	ARG	1	0.790	0.850	34.638	0.075	0.075	0.000	0.000	0.000	0.000
65	A	116	PHE	0	0.063	0.032	37.023	0.003	0.003	0.000	0.000	0.000	0.000
66	A	117	ILE	0	-0.024	-0.014	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	118	SER	0	0.002	0.005	42.145	0.002	0.002	0.000	0.000	0.000	0.000
68	A	119	SER	0	0.012	-0.009	43.822	0.000	0.000	0.000	0.000	0.000	0.000
69	A	120	HIS	0	0.027	0.011	45.635	0.001	0.001	0.000	0.000	0.000	0.000
70	A	121	ASP	-1	-0.843	-0.884	45.549	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	122	ASN	0	-0.020	-0.001	46.620	0.000	0.000	0.000	0.000	0.000	0.000
72	A	123	ILE	0	0.023	-0.001	42.985	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	124	LEU	0	-0.099	-0.038	46.360	0.001	0.001	0.000	0.000	0.000	0.000
74	A	125	TRP	0	-0.012	-0.041	40.405	0.000	0.000	0.000	0.000	0.000	0.000
75	A	126	ASP	-1	-0.798	-0.915	41.240	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	127	ASP	-1	-0.825	-0.895	37.717	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	128	GLY	0	0.018	0.023	41.447	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	129	ASN	0	-0.023	-0.024	36.488	0.000	0.000	0.000	0.000	0.000	0.000
79	A	130	ALA	0	-0.004	-0.008	37.231	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	131	SER	0	0.026	0.006	38.298	0.001	0.001	0.000	0.000	0.000	0.000
81	A	132	PHE	0	-0.037	0.006	33.678	0.002	0.002	0.000	0.000	0.000	0.000
82	A	133	TYR	0	-0.043	-0.043	31.307	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	134	GLY	0	0.068	0.039	36.006	0.001	0.001	0.000	0.000	0.000	0.000
84	A	135	ILE	0	-0.099	-0.046	34.438	0.003	0.003	0.000	0.000	0.000	0.000
85	A	136	ALA	0	0.005	0.006	38.824	0.001	0.001	0.000	0.000	0.000	0.000
86	A	137	GLN	0	0.027	-0.007	42.022	0.000	0.000	0.000	0.000	0.000	0.000
87	A	138	GLN	0	0.033	0.008	43.794	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	139	GLU	-1	-0.835	-0.910	39.335	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	140	LEU	0	0.048	0.030	38.112	0.000	0.000	0.000	0.000	0.000	0.000
90	A	141	ASN	0	-0.021	-0.030	40.384	0.001	0.001	0.000	0.000	0.000	0.000
91	A	142	LYS	1	0.812	0.887	40.366	0.023	0.023	0.000	0.000	0.000	0.000
92	A	143	LEU	0	-0.015	-0.012	34.982	0.002	0.002	0.000	0.000	0.000	0.000
93	A	144	ILE	0	-0.015	0.017	37.509	0.000	0.000	0.000	0.000	0.000	0.000
94	A	145	ARG	1	0.791	0.854	39.242	0.017	0.017	0.000	0.000	0.000	0.000
95	A	146	ARG	1	0.859	0.921	34.930	0.028	0.028	0.000	0.000	0.000	0.000
96	A	147	VAL	0	-0.010	0.019	32.992	0.001	0.001	0.000	0.000	0.000	0.000
97	A	148	ALA	0	0.000	0.008	35.054	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	149	ILE	0	-0.017	-0.017	31.357	0.000	0.000	0.000	0.000	0.000	0.000
99	A	150	SER	0	0.013	-0.008	34.347	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	151	GLY	0	-0.019	-0.006	31.729	0.002	0.002	0.000	0.000	0.000	0.000
101	A	152	ASN	0	-0.050	-0.016	27.287	0.000	0.000	0.000	0.000	0.000	0.000
102	A	153	TRP	0	-0.017	-0.027	25.571	0.003	0.003	0.000	0.000	0.000	0.000
103	A	154	HIS	0	-0.022	-0.010	27.527	0.009	0.009	0.000	0.000	0.000	0.000
104	A	155	LEU	0	-0.003	0.015	23.897	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	156	VAL	0	-0.025	-0.017	27.545	0.010	0.010	0.000	0.000	0.000	0.000
106	A	157	GLN	0	0.032	0.002	28.620	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	158	THR	0	-0.015	0.000	31.878	0.007	0.007	0.000	0.000	0.000	0.000
108	A	159	PRO	0	-0.028	-0.007	34.710	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	160	SER	0	0.009	0.006	35.643	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	161	GLU	-1	-0.971	-0.974	37.531	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	162	GLY	0	0.021	-0.016	36.771	0.001	0.001	0.000	0.000	0.000	0.000
112	A	163	LYS	1	0.800	0.903	28.595	0.076	0.076	0.000	0.000	0.000	0.000
113	A	164	SER	0	-0.010	-0.005	31.080	0.000	0.000	0.000	0.000	0.000	0.000
114	A	165	VAL	0	0.010	0.000	30.795	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	166	HIS	0	0.053	0.037	26.729	0.005	0.005	0.000	0.000	0.000	0.000
116	A	167	ILE	0	-0.012	-0.018	28.219	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	168	LEU	0	0.018	0.037	23.156	0.007	0.007	0.000	0.000	0.000	0.000
118	A	169	MET	0	-0.029	-0.022	27.779	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	170	ARG	1	0.851	0.899	28.798	0.073	0.073	0.000	0.000	0.000	0.000
120	A	171	ARG	1	0.903	0.986	31.870	0.031	0.031	0.000	0.000	0.000	0.000
121	A	172	SER	0	-0.025	-0.045	34.766	0.002	0.002	0.000	0.000	0.000	0.000
122	A	173	SER	0	-0.028	-0.034	36.733	0.001	0.001	0.000	0.000	0.000	0.000
123	A	174	LEU	0	0.033	0.044	40.158	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	175	ILE	0	-0.033	-0.011	42.255	0.003	0.003	0.000	0.000	0.000	0.000
125	A	176	GLU	-1	-0.897	-0.954	45.105	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	177	ALA	0	-0.014	-0.015	48.184	0.001	0.001	0.000	0.000	0.000	0.000
127	A	178	GLY	0	0.081	0.063	48.568	0.001	0.001	0.000	0.000	0.000	0.000
128	A	179	THR	0	-0.096	-0.109	49.721	0.002	0.002	0.000	0.000	0.000	0.000
129	A	180	GLY	0	0.050	0.049	51.358	0.002	0.002	0.000	0.000	0.000	0.000
130	A	181	GLN	0	-0.058	-0.026	46.522	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	182	VAL	0	-0.056	-0.031	44.095	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	183	VAL	0	0.026	0.027	46.538	0.002	0.002	0.000	0.000	0.000	0.000
133	A	184	GLY	0	-0.013	-0.017	45.192	0.001	0.001	0.000	0.000	0.000	0.000
134	A	185	TYR	0	-0.049	-0.015	39.635	0.000	0.000	0.000	0.000	0.000	0.000
135	A	186	LEU	0	0.049	0.037	37.039	0.000	0.000	0.000	0.000	0.000	0.000
136	A	187	TYR	0	-0.046	-0.033	35.970	0.000	0.000	0.000	0.000	0.000	0.000
137	A	188	VAL	0	0.016	0.004	31.159	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	189	GLY	0	-0.003	-0.013	30.903	0.002	0.002	0.000	0.000	0.000	0.000
139	A	190	ILE	0	0.003	0.014	25.201	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	191	VAL	0	-0.037	-0.012	28.020	0.005	0.005	0.000	0.000	0.000	0.000
141	A	192	LEU	0	0.031	0.000	22.713	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	193	ASN	0	-0.042	-0.020	24.988	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	194	ASP	-1	-0.781	-0.895	26.200	-0.088	-0.088	0.000	0.000	0.000	0.000
144	A	195	ASN	0	0.013	0.022	24.299	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	196	PHE	0	-0.004	-0.023	22.184	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	197	ALA	0	0.018	0.009	22.018	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	198	LEU	0	0.011	0.012	20.432	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	199	LEU	0	0.016	-0.001	16.570	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	200	GLU	-1	-0.770	-0.845	17.115	-0.348	-0.348	0.000	0.000	0.000	0.000
150	A	201	ASN	0	-0.049	-0.009	17.615	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	202	ILE	0	0.036	0.019	13.445	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	203	ARG	1	0.778	0.861	13.247	0.263	0.263	0.000	0.000	0.000	0.000
153	A	204	SER	0	-0.020	-0.021	13.001	-0.077	-0.077	0.000	0.000	0.000	0.000
154	A	205	GLY	0	0.004	0.019	13.937	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	206	SER	0	-0.063	-0.054	9.093	-0.088	-0.088	0.000	0.000	0.000	0.000
156	A	207	ASN	0	-0.123	-0.068	9.088	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	208	SER	0	0.017	0.018	9.626	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	209	GLU	-1	-0.811	-0.874	10.566	-0.142	-0.142	0.000	0.000	0.000	0.000
159	A	210	ASN	0	-0.042	-0.054	12.593	0.074	0.074	0.000	0.000	0.000	0.000
160	A	211	LEU	0	-0.006	0.010	11.296	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	212	VAL	0	-0.005	-0.002	14.800	0.050	0.050	0.000	0.000	0.000	0.000
162	A	213	LEU	0	-0.008	0.023	16.777	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	214	ALA	0	0.024	0.006	18.888	0.017	0.017	0.000	0.000	0.000	0.000
164	A	215	VAL	0	-0.013	-0.005	20.694	0.001	0.001	0.000	0.000	0.000	0.000
165	A	216	ASP	-1	-0.893	-0.942	22.104	0.002	0.002	0.000	0.000	0.000	0.000
166	A	217	THR	0	0.006	0.006	21.659	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	218	THR	0	-0.055	-0.024	23.755	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	219	PRO	0	-0.005	-0.010	22.170	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	220	LEU	0	-0.088	-0.042	22.613	0.009	0.009	0.000	0.000	0.000	0.000
170	A	221	VAL	0	0.035	0.016	21.130	0.004	0.004	0.000	0.000	0.000	0.000
171	A	222	SER	0	0.023	0.007	19.734	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	223	THR	0	0.066	0.030	17.293	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	224	LEU	0	-0.088	-0.022	17.510	0.000	0.000	0.000	0.000	0.000	0.000
174	A	225	LYS	1	0.818	0.893	18.348	0.227	0.227	0.000	0.000	0.000	0.000
175	A	226	GLY	0	-0.013	-0.007	22.721	0.013	0.013	0.000	0.000	0.000	0.000
176	A	227	ASN	0	-0.077	-0.038	22.825	0.006	0.006	0.000	0.000	0.000	0.000
177	A	228	GLU	-1	-0.732	-0.834	18.456	-0.165	-0.165	0.000	0.000	0.000	0.000
178	A	229	PRO	0	-0.026	-0.015	18.954	0.011	0.011	0.000	0.000	0.000	0.000
179	A	230	TYR	0	-0.037	-0.020	15.107	0.012	0.012	0.000	0.000	0.000	0.000
180	A	231	SER	0	0.041	0.012	20.243	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	232	LEU	0	0.043	0.007	20.563	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	233	ASP	-1	-0.873	-0.944	20.989	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	234	TYR	0	0.001	0.000	15.364	0.017	0.017	0.000	0.000	0.000	0.000
184	A	235	VAL	0	0.013	-0.003	15.525	0.004	0.004	0.000	0.000	0.000	0.000
185	A	236	VAL	0	-0.007	0.008	17.293	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	237	HIS	0	-0.089	-0.027	19.469	0.014	0.014	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.064	-0.030	15.680	0.015	0.015	0.000	0.000	0.000	0.000
188	A	239	ALA	0	-0.021	-0.016	15.665	0.008	0.008	0.000	0.000	0.000	0.000
189	A	240	LYS	1	0.867	0.917	8.638	-0.321	-0.321	0.000	0.000	0.000	0.000
190	A	241	ASP	-1	-0.870	-0.918	6.247	-0.129	-0.129	0.000	0.000	0.000	0.000
191	A	242	ALA	0	0.026	0.024	8.954	0.129	0.129	0.000	0.000	0.000	0.000
192	A	243	MET	0	0.005	-0.016	6.211	0.046	0.046	0.000	0.000	0.000	0.000
193	A	244	ARG	1	0.776	0.865	9.761	-0.091	-0.091	0.000	0.000	0.000	0.000
194	A	245	ASP	-1	-0.814	-0.866	13.199	0.075	0.075	0.000	0.000	0.000	0.000
195	A	246	SER	0	-0.024	-0.011	13.281	0.010	0.010	0.000	0.000	0.000	0.000
196	A	247	PHE	0	0.017	-0.010	13.051	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	248	ILE	0	0.006	0.023	7.189	0.034	0.034	0.000	0.000	0.000	0.000
198	A	249	VAL	0	0.044	0.018	10.236	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	250	GLY	0	-0.009	0.011	8.442	0.091	0.091	0.000	0.000	0.000	0.000
200	A	251	GLN	0	-0.001	-0.036	9.233	0.062	0.062	0.000	0.000	0.000	0.000
201	A	252	THR	0	0.026	0.023	10.179	0.066	0.066	0.000	0.000	0.000	0.000
202	A	253	PHE	0	-0.025	0.001	12.346	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	254	LEU	0	0.011	0.011	15.036	0.017	0.017	0.000	0.000	0.000	0.000
204	A	255	GLU	-1	-0.929	-0.950	16.089	0.090	0.090	0.000	0.000	0.000	0.000
205	A	256	VAL	0	-0.001	-0.019	18.386	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	257	GLU	-1	-0.860	-0.925	21.701	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	258	SER	0	-0.034	-0.021	18.832	0.006	0.006	0.000	0.000	0.000	0.000
208	A	259	VAL	0	0.002	0.016	20.178	0.024	0.024	0.000	0.000	0.000	0.000
209	A	260	PRO	0	0.001	0.002	18.851	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	261	THR	0	-0.031	-0.024	19.610	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	262	TYR	0	-0.015	-0.024	20.144	0.013	0.013	0.000	0.000	0.000	0.000
212	A	263	LEU	0	-0.027	-0.006	19.989	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	264	CYS	0	-0.004	0.025	16.124	0.004	0.004	0.000	0.000	0.000	0.000
214	A	265	VAL	0	0.020	-0.003	12.787	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	266	TYR	0	0.002	-0.005	12.877	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	267	SER	0	0.004	-0.009	8.728	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	268	ILE	0	-0.018	-0.008	10.270	0.006	0.006	0.000	0.000	0.000	0.000
218	A	269	GLN	0	0.010	-0.002	7.041	-0.219	-0.219	0.000	0.000	0.000	0.000
219	A	270	THR	0	-0.026	-0.026	9.708	0.108	0.108	0.000	0.000	0.000	0.000
220	A	271	ASN	0	-0.052	-0.020	10.424	-0.014	-0.014	0.000	0.000	0.000	0.000

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