FMO DATABASE

FMODB ID: N983Q

Calculation Name: 1VB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VB5

Chain ID: A

ChEMBL ID:

UniProt ID: O58185

Base Structure: X-ray

Registration Date: 2023-06-22

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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3884137.601318
FMO2-HF: Nuclear repulsion	3775113.985313
FMO2-HF: Total energy	-109023.616005
FMO2-MP2: Total energy	-109342.065294

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-22.385	-10.044	8.769	-5.692	-15.417	-0.023

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.002

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	4	GLU	-1	-0.820	-0.915	3.660	-1.459	0.072	0.003	-0.720	-0.815	0.003
4	A	5	ARG	1	1.010	0.997	6.322	-0.300	-0.300	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.017	0.018	2.571	-1.424	-0.198	0.992	-0.358	-1.860	0.000
6	A	7	LEU	0	-0.005	-0.008	2.427	-1.012	0.128	1.057	-0.451	-1.746	0.002
7	A	8	GLU	-1	-0.977	-0.987	5.085	-0.105	-0.008	-0.001	-0.004	-0.092	0.000
8	A	9	ILE	0	0.033	0.028	7.289	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.021	0.009	2.782	-0.726	-0.251	0.263	-0.122	-0.615	0.001
10	A	11	ARG	1	0.826	0.916	7.115	0.016	0.016	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.956	-0.984	9.975	0.093	0.093	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.045	-0.018	9.267	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.962	0.981	6.594	0.328	0.328	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.923	0.982	12.571	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.831	-0.917	15.114	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.778	0.879	16.630	0.059	0.059	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.025	0.024	20.545	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.902	0.961	19.319	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.094	0.044	19.798	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.052	-0.020	18.053	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.037	0.002	17.592	0.010	0.010	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.065	0.016	14.911	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.068	0.020	13.299	0.023	0.023	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.002	0.007	13.061	0.023	0.023	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.951	0.969	13.594	-0.101	-0.101	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.873	0.938	11.382	-0.147	-0.147	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.051	0.022	9.118	0.073	0.073	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.022	-0.022	9.200	0.074	0.074	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.846	-0.939	10.820	0.263	0.263	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.005	0.024	5.705	0.070	0.070	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.041	-0.005	6.403	0.253	0.253	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.084	-0.028	7.646	0.039	0.039	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.055	0.022	7.190	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.015	-0.002	2.680	-0.575	0.051	0.268	-0.130	-0.763	0.001
35	A	36	ALA	0	-0.048	-0.035	5.907	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.988	-1.010	9.145	0.351	0.351	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.954	-0.972	7.084	0.538	0.538	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.018	-0.007	3.697	-0.159	0.106	0.004	-0.051	-0.219	0.000
39	A	40	ASP	-1	-0.876	-0.928	7.702	0.725	0.725	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.950	-0.995	9.869	0.379	0.379	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.037	-0.023	11.935	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.023	0.003	7.136	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.027	-0.004	6.757	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.869	-0.944	7.091	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.856	-0.945	7.256	-0.265	-0.265	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.003	0.009	2.861	-1.079	-0.557	0.135	-0.141	-0.516	0.001
47	A	48	ILE	0	-0.047	-0.017	2.925	-2.283	-1.159	0.265	-0.532	-0.858	-0.006
48	A	49	MET	0	-0.058	-0.022	5.554	-0.137	-0.137	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.850	-0.918	2.187	-12.168	-9.313	3.609	-2.268	-4.195	-0.026
50	A	51	LEU	0	-0.022	-0.021	2.472	-2.405	-0.267	1.294	-0.864	-2.567	0.000
51	A	52	ARG	1	0.810	0.884	3.453	1.056	1.000	0.032	0.207	-0.184	0.000
52	A	53	GLU	-1	-0.964	-0.973	6.003	-1.013	-1.013	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.901	-0.966	2.541	-1.554	-1.191	0.849	-0.257	-0.955	0.001
54	A	55	VAL	0	-0.005	-0.007	5.182	0.233	0.268	-0.001	-0.001	-0.032	0.000
55	A	56	VAL	0	-0.020	-0.012	7.431	0.052	0.052	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.873	0.939	7.298	1.120	1.120	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.071	-0.014	8.367	0.028	0.028	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.019	-0.024	10.864	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.020	0.019	13.636	0.019	0.019	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.013	-0.010	15.237	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.054	0.016	15.657	0.020	0.020	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.015	0.013	16.098	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.016	0.006	16.099	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.010	0.004	11.633	0.020	0.020	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.026	0.021	12.433	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.037	-0.066	14.278	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.022	0.026	11.101	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.040	0.010	10.210	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.840	0.913	11.444	0.089	0.089	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.070	-0.016	14.416	0.010	0.010	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.010	0.007	9.487	0.031	0.031	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.036	-0.005	12.088	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.048	0.025	10.236	0.027	0.027	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.016	-0.007	11.102	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.100	0.043	11.282	0.017	0.017	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.812	0.897	13.081	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.981	0.981	11.333	-0.520	-0.520	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.800	-0.890	13.021	0.205	0.205	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.011	-0.006	15.032	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.015	0.022	7.935	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.951	0.965	12.118	-0.350	-0.350	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.022	-0.001	13.618	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.916	0.968	14.334	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.046	0.024	11.934	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.005	-0.020	14.024	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.926	-0.970	17.096	0.042	0.042	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.003	-0.006	16.183	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.025	0.012	16.049	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.965	0.988	18.806	-0.106	-0.106	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.917	0.966	21.266	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.055	-0.012	18.018	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.957	-0.978	22.062	0.062	0.062	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-1.000	-1.007	24.301	0.038	0.038	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.018	0.012	24.999	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.928	0.953	23.091	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.909	0.962	27.017	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.910	-0.947	30.095	0.010	0.010	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.003	0.001	28.243	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.004	-0.010	31.089	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.004	0.035	32.678	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.025	0.010	34.090	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.004	-0.013	34.917	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.003	-0.003	35.969	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.087	-0.038	38.243	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.027	-0.002	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.029	0.003	37.731	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.875	-0.933	41.656	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.960	-0.996	45.254	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.008	-0.020	47.155	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.805	-0.857	43.107	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.020	-0.005	43.264	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.017	-0.002	37.391	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.007	0.020	37.812	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.021	-0.044	32.711	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	HIS	1	0.790	0.846	30.201	0.040	0.040	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.047	-0.030	26.463	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.000	0.000	23.812	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.026	0.006	25.224	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.022	-0.014	23.939	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.017	-0.023	25.917	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.025	0.017	27.625	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.002	0.002	28.720	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.883	-0.959	28.668	0.021	0.021	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.040	0.008	31.319	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.009	0.004	33.748	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.838	0.892	30.210	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.040	0.021	34.200	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.004	-0.006	36.751	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.923	0.976	39.059	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.994	-0.990	36.151	0.018	0.018	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.772	0.873	38.261	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.865	0.921	42.922	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.835	0.937	42.255	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.910	0.946	44.219	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.006	0.014	39.310	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.911	0.979	42.759	0.012	0.012	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.032	-0.011	36.380	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.010	0.008	39.184	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.012	-0.001	33.661	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.038	0.034	32.415	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.891	-0.957	32.930	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.089	-0.034	28.879	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.011	0.026	28.984	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.050	-0.046	25.565	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.861	-0.960	23.380	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.026	-0.010	26.299	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.731	-0.830	24.983	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.003	0.000	26.960	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.009	-0.011	30.404	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	HIS	0	-0.066	-0.025	26.089	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.028	0.012	29.356	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.018	0.010	30.893	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.982	0.990	30.095	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.873	-0.916	29.284	0.020	0.020	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.010	-0.021	32.592	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.943	-0.964	35.679	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.037	-0.005	34.283	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.057	-0.020	35.212	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.002	-0.001	37.565	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.063	-0.037	36.852	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.907	-0.945	40.443	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.030	-0.034	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.862	-0.924	40.316	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.028	-0.020	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.001	0.015	37.753	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.022	-0.011	36.713	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.768	-0.910	32.367	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.015	-0.015	35.744	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.017	0.022	38.643	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	MET	0	0.019	0.018	34.490	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.005	0.008	39.661	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.058	-0.039	42.553	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.043	0.006	41.778	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.041	0.002	39.799	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.914	0.950	42.701	0.022	0.022	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.933	-0.950	45.576	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.068	-0.029	42.183	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.019	-0.034	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.011	-0.015	39.490	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.016	0.021	37.166	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.009	0.020	33.108	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.007	0.021	30.675	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.000	-0.005	27.381	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.019	0.002	25.708	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.878	-0.949	20.651	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.041	-0.037	19.257	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.003	0.047	22.718	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.010	-0.042	24.550	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	LYS	1	1.001	1.000	25.655	0.079	0.079	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.915	-0.922	27.218	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.041	0.012	29.333	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.032	-0.003	28.780	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.024	0.009	27.711	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.021	0.024	22.422	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.005	-0.022	24.886	0.006	0.006	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.869	0.935	24.913	0.047	0.047	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.072	0.033	26.203	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.006	0.006	28.177	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.007	-0.005	29.128	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.025	0.023	31.596	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.025	-0.018	33.419	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.027	0.012	34.758	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.005	0.000	35.103	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.053	-0.023	37.106	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.027	0.014	39.637	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	HIS	0	-0.006	0.016	41.265	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.946	-0.978	42.908	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.124	-0.066	44.856	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.041	-0.007	45.996	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.016	0.022	41.841	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.044	-0.026	41.798	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	PHE	0	0.072	0.017	33.463	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.035	-0.004	35.715	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.013	-0.002	29.624	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.020	0.004	29.901	0.002	0.002	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.057	-0.050	26.116	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.746	-0.861	24.121	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	220	THR	0	0.001	-0.046	24.966	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	221	TYR	0	-0.031	-0.004	19.554	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.879	0.950	20.062	0.010	0.010	0.000	0.000	0.000	0.000
221	A	223	PHE	0	0.031	0.021	21.991	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	224	HIS	0	0.045	0.032	17.808	0.012	0.012	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.027	-0.020	20.419	0.004	0.004	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.056	-0.050	21.110	0.003	0.003	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.005	0.024	19.853	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.958	0.974	23.055	0.093	0.093	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.006	-0.051	25.507	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.037	-0.014	26.660	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.918	-0.947	23.130	-0.135	-0.135	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.036	-0.022	21.633	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.018	0.005	15.994	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.025	-0.002	19.815	0.004	0.004	0.000	0.000	0.000	0.000
233	A	235	MET	0	-0.021	0.005	16.104	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.814	-0.915	18.990	-0.114	-0.114	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.879	0.956	17.216	0.076	0.076	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.898	-0.952	19.580	-0.121	-0.121	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.012	0.001	21.574	0.009	0.009	0.000	0.000	0.000	0.000
238	A	240	ILE	0	0.012	0.005	24.787	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.967	0.980	27.449	0.057	0.057	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.009	0.011	30.527	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.043	-0.027	31.476	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.031	0.028	32.060	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.952	0.970	27.172	0.100	0.100	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.005	-0.006	28.067	0.005	0.005	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.884	0.940	25.858	0.115	0.115	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.002	-0.021	22.964	0.014	0.014	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.026	0.025	23.367	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.005	-0.004	20.128	0.010	0.010	0.000	0.000	0.000	0.000
249	A	251	PHE	0	-0.027	-0.001	19.642	0.008	0.008	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.811	-0.943	24.346	-0.069	-0.069	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.025	0.015	26.356	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.003	0.001	28.645	0.004	0.004	0.000	0.000	0.000	0.000
253	A	255	PRO	0	-0.029	-0.024	31.576	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	TRP	0	0.096	0.046	33.627	0.004	0.004	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.885	0.961	34.887	0.047	0.047	0.000	0.000	0.000	0.000
256	A	258	TYR	0	0.000	-0.007	36.469	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.041	-0.014	33.327	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.876	0.961	36.717	0.025	0.025	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.027	0.002	36.396	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.039	-0.023	29.839	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.018	0.002	32.517	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	THR	0	0.007	0.004	29.595	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.758	-0.865	27.120	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.044	-0.021	30.098	0.003	0.003	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.025	0.025	33.059	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ILE	0	-0.062	-0.035	34.163	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.009	0.016	32.997	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.003	-0.001	35.364	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	PRO	0	-0.046	0.019	33.108	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	272	PRO	0	0.029	-0.030	33.904	0.002	0.002	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.943	0.952	34.281	0.033	0.033	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.826	-0.875	35.099	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	275	ILE	0	-0.081	-0.050	29.670	-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:2:LEU)