FMO DATABASE

FMODB ID: 148YZ

Calculation Name: 1LRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LRV

Chain ID: A

ChEMBL ID:

UniProt ID: Q44534

Base Structure: X-ray

Registration Date: 2023-06-19

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2613518.689879
FMO2-HF: Nuclear repulsion	2519024.733593
FMO2-HF: Total energy	-94493.956286
FMO2-MP2: Total energy	-94769.345079

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:9:THR)

Summations of interaction energy for fragment #1(A:9: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.
-4.993	-1.077	0.118	-1.905	-2.128	0.001

Interaction energy analysis for fragmet #1(A:9:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.014

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	11	ILE	0	0.034	0.016	3.153	-1.019	1.961	0.105	-1.597	-1.488	0.000
4	A	12	GLY	0	0.026	0.006	4.976	0.226	0.248	-0.001	-0.002	-0.019	0.000
5	A	13	ASP	-1	-0.820	-0.930	8.548	-0.615	-0.615	0.000	0.000	0.000	0.000
6	A	14	CYS	0	-0.045	-0.034	10.798	0.135	0.135	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.920	0.968	13.385	0.460	0.460	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.050	0.020	16.032	0.049	0.049	0.000	0.000	0.000	0.000
9	A	17	CYS	0	-0.032	0.030	14.071	0.066	0.066	0.000	0.000	0.000	0.000
10	A	18	SER	0	0.058	0.018	16.613	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.018	-0.018	15.958	0.003	0.003	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.906	0.962	16.650	0.302	0.302	0.000	0.000	0.000	0.000
13	A	21	MET	0	0.002	-0.018	17.518	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	22	SER	0	0.019	0.016	19.870	0.008	0.008	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.020	0.011	16.589	0.001	0.001	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.042	0.009	12.934	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.066	-0.019	16.114	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	26	THR	0	-0.032	-0.027	18.487	0.018	0.018	0.000	0.000	0.000	0.000
19	A	27	GLY	0	-0.010	0.007	15.863	0.021	0.021	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.940	0.984	15.818	0.088	0.088	0.000	0.000	0.000	0.000
21	A	29	CYS	0	-0.034	-0.002	12.794	0.031	0.031	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.011	-0.015	9.941	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.030	0.012	7.741	0.044	0.044	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.019	0.018	3.641	-0.413	-0.281	0.004	-0.040	-0.095	0.000
25	A	33	ASP	-1	-0.904	-0.963	4.472	-0.548	-0.413	-0.001	-0.010	-0.124	0.000
26	A	34	ALA	0	0.038	0.021	7.207	0.354	0.354	0.000	0.000	0.000	0.000
27	A	35	CYS	0	-0.061	-0.030	8.103	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	36	VAL	0	0.096	0.048	10.103	0.197	0.197	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.057	-0.044	11.440	0.062	0.062	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.032	0.010	5.739	-0.141	-0.141	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.936	-0.950	8.860	0.636	0.636	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.004	-0.004	4.815	0.083	0.083	0.000	0.000	0.000	0.000
33	A	41	GLY	0	0.137	0.064	7.229	-0.374	-0.374	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.935	0.972	4.834	-1.979	-1.979	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.017	-0.010	3.560	-2.627	-1.980	0.011	-0.256	-0.402	0.001
36	A	44	ILE	0	0.010	0.006	7.646	-0.350	-0.350	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.867	-0.934	10.729	0.313	0.313	0.000	0.000	0.000	0.000
38	A	46	ARG	1	0.847	0.921	5.230	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	PHE	0	-0.026	-0.006	11.698	-0.117	-0.117	0.000	0.000	0.000	0.000
40	A	48	PHE	0	0.011	-0.007	13.429	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.874	0.954	13.972	-0.359	-0.359	0.000	0.000	0.000	0.000
42	A	50	ASN	0	-0.008	-0.006	14.462	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.065	-0.018	16.893	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.059	0.024	19.630	0.010	0.010	0.000	0.000	0.000	0.000
45	A	53	HIS	0	0.004	-0.013	21.085	0.010	0.010	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.030	0.018	19.223	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.006	0.013	20.109	0.005	0.005	0.000	0.000	0.000	0.000
48	A	56	VAL	0	0.026	0.020	21.037	0.010	0.010	0.000	0.000	0.000	0.000
49	A	57	GLN	0	-0.052	-0.034	22.826	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	58	TYR	0	-0.049	-0.039	17.884	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.012	0.008	21.027	0.025	0.025	0.000	0.000	0.000	0.000
52	A	60	ALA	0	0.002	0.010	23.479	0.005	0.005	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.842	-0.921	17.931	0.213	0.213	0.000	0.000	0.000	0.000
54	A	62	PRO	0	0.042	0.025	19.331	0.022	0.022	0.000	0.000	0.000	0.000
55	A	63	PHE	0	-0.012	0.003	11.701	0.005	0.005	0.000	0.000	0.000	0.000
56	A	64	TRP	0	0.126	0.056	14.609	0.016	0.016	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.879	-0.936	11.831	1.105	1.105	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.836	0.918	12.303	-0.348	-0.348	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.798	0.889	15.276	-0.293	-0.293	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.026	-0.002	17.179	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	69	ILE	0	-0.116	-0.050	13.110	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.032	0.016	16.672	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.030	0.040	19.208	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.878	0.953	15.158	-0.503	-0.503	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.057	-0.059	15.773	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.021	-0.005	21.658	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.010	0.021	24.455	0.007	0.007	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.055	0.002	28.036	0.005	0.005	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.842	-0.917	29.350	0.103	0.103	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.077	-0.037	28.103	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.023	0.009	25.236	0.006	0.006	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.028	0.026	28.878	0.007	0.007	0.000	0.000	0.000	0.000
73	A	81	PRO	0	-0.047	-0.039	29.864	0.002	0.002	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.008	-0.005	24.888	0.000	0.000	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.044	0.005	28.288	0.011	0.011	0.000	0.000	0.000	0.000
76	A	84	ARG	1	0.888	0.939	30.757	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	85	ASP	-1	-0.762	-0.878	24.448	0.233	0.233	0.000	0.000	0.000	0.000
78	A	86	SER	0	-0.003	-0.009	25.392	0.007	0.007	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.850	-0.921	20.773	0.400	0.400	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.865	-0.948	22.625	0.332	0.332	0.000	0.000	0.000	0.000
81	A	89	VAL	0	-0.023	0.000	18.040	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.046	-0.019	20.595	0.004	0.004	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.865	0.918	22.239	-0.235	-0.235	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.854	0.917	21.569	-0.382	-0.382	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.038	-0.012	20.939	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.005	-0.010	22.847	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.016	0.026	26.089	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	96	TYR	0	-0.032	-0.023	23.083	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.809	0.870	23.663	-0.199	-0.199	0.000	0.000	0.000	0.000
90	A	98	LEU	0	0.013	0.030	28.022	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.041	0.037	31.054	0.002	0.002	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.976	0.966	34.129	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.787	-0.900	35.766	0.094	0.094	0.000	0.000	0.000	0.000
94	A	102	GLN	0	-0.012	-0.011	35.017	0.005	0.005	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.104	-0.037	31.895	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	SER	0	-0.068	-0.086	35.336	0.005	0.005	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.078	-0.033	35.350	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.004	-0.009	30.563	0.001	0.001	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.039	-0.004	33.929	0.006	0.006	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.010	-0.006	36.389	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.776	-0.873	30.312	0.201	0.201	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.960	-0.976	30.251	0.185	0.185	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.783	-0.890	26.599	0.295	0.295	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.911	0.950	29.095	-0.243	-0.243	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.896	-0.956	24.902	0.290	0.290	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.002	0.019	26.916	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.776	0.871	28.686	-0.182	-0.182	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.011	-0.003	29.230	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.021	-0.009	27.344	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.015	-0.006	29.891	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.003	0.013	32.872	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.978	-0.972	31.407	0.165	0.165	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.790	0.896	30.299	-0.176	-0.176	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.056	-0.031	34.314	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.010	0.012	37.652	0.001	0.001	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.028	-0.002	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.860	-0.906	42.984	0.085	0.085	0.000	0.000	0.000	0.000
118	A	126	GLN	0	0.101	0.080	41.168	0.005	0.005	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.015	0.019	39.057	0.002	0.002	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.859	-0.926	41.503	0.092	0.092	0.000	0.000	0.000	0.000
121	A	129	GLN	0	-0.044	-0.013	42.793	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.043	-0.020	35.673	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.049	-0.028	40.991	0.005	0.005	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.009	0.002	43.300	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.741	-0.853	37.196	0.154	0.154	0.000	0.000	0.000	0.000
126	A	134	ARG	1	1.007	1.000	35.751	-0.160	-0.160	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.971	-0.987	33.994	0.192	0.192	0.000	0.000	0.000	0.000
128	A	136	TYR	0	0.118	0.042	33.183	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.005	0.012	30.579	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	138	VAL	0	-0.011	0.006	33.945	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.804	0.871	35.827	-0.132	-0.132	0.000	0.000	0.000	0.000
132	A	140	ALA	0	-0.010	0.000	36.284	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	141	TYR	0	0.003	-0.003	30.219	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.011	0.001	36.648	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.024	-0.008	40.007	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	144	GLN	0	-0.038	-0.007	36.743	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.823	0.877	36.791	-0.133	-0.133	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.019	0.014	41.093	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	147	PRO	0	0.016	0.002	44.512	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.077	0.011	47.544	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	GLY	0	0.048	0.024	49.202	0.000	0.000	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.850	0.905	48.480	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.024	0.024	45.313	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	PHE	0	0.031	0.029	48.938	0.002	0.002	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.893	0.954	47.666	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	154	PHE	0	-0.009	-0.013	44.275	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	MET	0	0.007	0.004	47.513	0.003	0.003	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.907	0.964	49.957	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.776	-0.872	43.439	0.118	0.118	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.859	-0.924	43.003	0.116	0.116	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.838	-0.919	39.630	0.149	0.149	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.940	0.963	40.548	-0.133	-0.133	0.000	0.000	0.000	0.000
153	A	161	GLN	0	0.011	0.025	36.621	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	162	VAL	0	0.025	0.011	39.721	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.762	0.842	41.314	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.820	0.909	38.511	-0.146	-0.146	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.037	-0.017	37.845	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.010	-0.006	42.317	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.038	0.016	45.704	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.928	0.976	39.972	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.842	0.899	42.314	-0.107	-0.107	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.033	0.001	46.659	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	171	PRO	0	-0.003	-0.011	50.007	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.882	-0.943	52.843	0.066	0.066	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.855	-0.926	54.443	0.063	0.063	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.056	-0.036	55.183	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.013	-0.003	50.616	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.053	0.040	54.558	0.002	0.002	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.040	-0.022	55.175	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	MET	0	-0.109	-0.083	49.041	0.002	0.002	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.014	0.019	53.033	0.003	0.003	0.000	0.000	0.000	0.000
172	A	180	GLN	0	0.040	0.027	55.218	0.001	0.001	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.837	-0.875	49.021	0.097	0.097	0.000	0.000	0.000	0.000
174	A	182	PRO	0	0.018	-0.005	49.685	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.904	-0.959	44.820	0.115	0.115	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.054	0.016	47.011	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.893	-0.956	40.989	0.132	0.132	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.014	-0.005	45.474	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.793	0.882	47.084	-0.084	-0.084	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.932	0.977	43.494	-0.108	-0.108	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.056	-0.017	44.326	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.012	-0.002	47.368	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.022	0.001	50.747	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.093	-0.029	48.280	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.793	0.867	47.775	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.048	0.036	51.593	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.910	0.958	52.342	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	196	GLY	0	-0.006	-0.007	57.905	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.890	-0.970	61.470	0.050	0.050	0.000	0.000	0.000	0.000
190	A	198	ASP	-1	-0.936	-0.950	58.995	0.059	0.059	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.044	-0.025	55.452	0.002	0.002	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.009	0.004	59.051	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.883	-0.932	59.820	0.062	0.062	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.028	0.005	54.789	0.001	0.001	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.037	-0.004	57.332	0.001	0.001	0.000	0.000	0.000	0.000
196	A	204	HIS	1	0.854	0.928	59.228	-0.056	-0.056	0.000	0.000	0.000	0.000
197	A	205	ASP	-1	-0.753	-0.857	54.361	0.077	0.077	0.000	0.000	0.000	0.000
198	A	206	PRO	0	-0.021	-0.014	55.209	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.866	-0.894	49.993	0.091	0.091	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.062	0.009	48.352	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	209	THR	0	-0.015	-0.010	47.225	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	VAL	0	-0.037	-0.023	50.008	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	ARG	1	0.853	0.919	51.533	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	212	LEU	0	-0.007	-0.005	49.566	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	213	ALA	0	0.005	0.001	49.740	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.030	-0.021	51.535	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	215	VAL	0	-0.042	-0.040	55.054	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	GLU	-1	-0.939	-0.956	50.972	0.074	0.074	0.000	0.000	0.000	0.000
209	A	217	HIS	0	-0.081	-0.037	51.252	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.002	0.024	56.426	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	219	SER	0	0.040	0.017	59.579	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	220	LEU	0	0.014	-0.020	62.531	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.848	-0.948	64.522	0.043	0.043	0.000	0.000	0.000	0.000
214	A	222	ALA	0	0.043	0.042	63.294	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.009	-0.005	59.894	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	ARG	1	0.776	0.886	63.769	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.935	-0.955	66.428	0.049	0.049	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.052	-0.030	61.684	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	ASP	-1	-0.966	-0.956	65.085	0.048	0.048	0.000	0.000	0.000	0.000
220	A	228	GLU	-1	-0.797	-0.906	58.468	0.065	0.065	0.000	0.000	0.000	0.000
221	A	229	PRO	0	-0.002	-0.005	59.408	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.841	-0.933	54.404	0.073	0.073	0.000	0.000	0.000	0.000
223	A	231	PRO	0	-0.051	-0.042	55.838	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.899	-0.943	50.141	0.082	0.082	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.003	0.014	54.153	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	ARG	1	0.893	0.933	55.870	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.026	-0.003	55.468	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.037	0.025	54.342	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.023	-0.014	56.195	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	238	ALA	0	-0.066	-0.042	59.622	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	239	GLY	0	-0.022	0.023	58.170	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.876	0.939	59.193	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.054	-0.032	60.626	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:THR)