FMO DATABASE

FMODB ID: 39K1L

Calculation Name: 1ILV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ILV

Chain ID: B

ChEMBL ID:

UniProt ID: P96112

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3158764.803553
FMO2-HF: Nuclear repulsion	3058919.783979
FMO2-HF: Total energy	-99845.019574
FMO2-MP2: Total energy	-100131.670432

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-17.711	-15.171	18.324	-7.655	-13.208	-0.049

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.041

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	B	3	ILE	0	0.010	-0.004	2.509	-0.737	1.252	0.377	-0.540	-1.826	0.002
4	B	4	LEU	0	0.006	0.001	5.609	0.207	0.207	0.000	0.000	0.000	0.000
5	B	5	VAL	0	-0.025	-0.014	9.051	0.044	0.044	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.005	-0.021	11.108	0.063	0.063	0.000	0.000	0.000	0.000
7	B	7	ASN	0	0.033	-0.020	14.485	-0.015	-0.015	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.797	-0.921	17.085	-0.149	-0.149	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.833	-0.926	20.492	-0.152	-0.152	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.028	0.029	21.105	0.012	0.012	0.000	0.000	0.000	0.000
11	B	11	ILE	0	-0.063	-0.047	18.063	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	12	GLN	0	-0.015	-0.009	20.034	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.030	0.041	20.199	0.011	0.011	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.978	0.971	19.556	0.106	0.106	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.023	0.011	17.767	-0.008	-0.008	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.023	-0.010	14.397	-0.035	-0.035	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.012	0.001	14.262	-0.041	-0.041	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.038	0.025	14.938	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.029	-0.001	9.429	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	20	ALA	0	-0.002	-0.013	10.359	-0.072	-0.072	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.926	-0.967	10.753	-0.172	-0.172	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.012	0.012	10.677	0.043	0.043	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.002	0.004	4.991	-0.022	-0.022	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.070	-0.054	6.904	0.061	0.061	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-1.007	-0.988	8.921	0.082	0.082	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.957	-0.977	6.287	0.088	0.088	0.000	0.000	0.000	0.000
27	B	27	HIS	1	0.839	0.922	2.060	-1.693	-1.755	6.173	-1.622	-4.489	0.004
28	B	28	GLU	-1	-0.834	-0.908	4.506	-0.641	-0.314	-0.001	-0.050	-0.276	0.000
29	B	29	VAL	0	0.000	-0.002	6.024	-0.860	-0.860	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.023	-0.011	7.800	0.276	0.276	0.000	0.000	0.000	0.000
31	B	31	VAL	0	0.032	0.014	10.883	-0.048	-0.048	0.000	0.000	0.000	0.000
32	B	32	VAL	0	-0.010	-0.006	13.566	0.049	0.049	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.007	-0.001	16.188	-0.014	-0.014	0.000	0.000	0.000	0.000
34	B	34	PRO	0	0.008	0.012	18.702	0.015	0.015	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.927	-0.976	22.375	-0.130	-0.130	0.000	0.000	0.000	0.000
36	B	36	LYN	0	-0.035	-0.008	24.780	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.908	-0.946	24.838	-0.126	-0.126	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.815	0.908	23.963	0.145	0.145	0.000	0.000	0.000	0.000
39	B	39	SER	0	0.047	0.019	25.388	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	40	ALA	0	-0.036	-0.016	26.276	0.005	0.005	0.000	0.000	0.000	0.000
41	B	41	THR	0	-0.016	-0.005	23.854	0.005	0.005	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.047	0.022	24.942	0.004	0.004	0.000	0.000	0.000	0.000
43	B	43	HIS	0	-0.040	-0.028	20.350	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.050	-0.008	24.047	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.008	-0.002	23.300	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	46	THR	0	-0.075	-0.078	25.564	0.014	0.014	0.000	0.000	0.000	0.000
47	B	47	ILE	0	-0.013	-0.012	27.144	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	48	HIS	0	-0.003	0.001	29.303	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	-0.033	-0.011	30.639	0.006	0.006	0.000	0.000	0.000	0.000
50	B	50	PRO	0	-0.015	-0.016	29.313	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.021	0.032	23.167	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	TRP	0	-0.020	-0.006	26.213	0.004	0.004	0.000	0.000	0.000	0.000
53	B	53	MET	0	0.023	0.007	19.482	-0.016	-0.016	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.913	0.962	22.701	0.118	0.118	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.959	0.992	18.275	0.133	0.133	0.000	0.000	0.000	0.000
56	B	56	VAL	0	-0.017	-0.024	20.295	0.019	0.019	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.033	-0.011	19.529	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.019	0.011	15.709	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	SER	0	0.057	0.018	15.052	0.009	0.009	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.914	-0.955	16.817	-0.048	-0.048	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.842	0.912	11.561	0.041	0.041	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.004	0.011	11.266	-0.030	-0.030	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.045	0.003	12.487	0.056	0.056	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.028	0.002	13.857	-0.065	-0.065	0.000	0.000	0.000	0.000
65	B	65	TYR	0	-0.042	-0.029	16.449	0.045	0.045	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.004	0.026	18.777	-0.015	-0.015	0.000	0.000	0.000	0.000
67	B	67	THR	0	0.016	-0.026	20.134	0.008	0.008	0.000	0.000	0.000	0.000
68	B	68	THR	0	0.046	0.016	22.973	0.001	0.001	0.000	0.000	0.000	0.000
69	B	69	GLY	0	-0.016	-0.009	23.990	0.010	0.010	0.000	0.000	0.000	0.000
70	B	70	THR	0	-0.021	-0.042	23.586	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	PRO	0	0.062	0.033	18.725	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	72	ALA	0	0.040	0.028	18.551	-0.024	-0.024	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.739	-0.830	19.256	-0.158	-0.158	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.087	-0.022	17.400	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	75	VAL	0	0.055	0.036	13.514	-0.033	-0.033	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.865	0.931	15.083	0.141	0.141	0.000	0.000	0.000	0.000
77	B	77	LEU	0	0.006	-0.012	17.449	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.035	0.016	12.964	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.038	0.011	11.563	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.082	-0.055	13.588	0.005	0.005	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.051	-0.019	16.777	0.020	0.020	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.038	0.001	13.657	0.020	0.020	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.038	-0.013	9.595	-0.052	-0.052	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.926	-0.967	10.591	-0.357	-0.357	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.914	0.971	12.209	0.214	0.214	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.901	0.969	7.077	0.430	0.430	0.000	0.000	0.000	0.000
87	B	87	VAL	0	0.018	0.006	6.198	-0.221	-0.221	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.831	-0.892	2.004	-12.512	-13.914	11.175	-5.107	-4.666	-0.054
89	B	89	LEU	0	-0.018	-0.012	2.501	0.098	1.089	0.385	-0.215	-1.161	-0.001
90	B	90	ILE	0	-0.015	0.014	5.875	-0.454	-0.454	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.021	0.008	6.633	0.036	0.036	0.000	0.000	0.000	0.000
92	B	92	SER	0	-0.072	-0.072	9.330	0.005	0.005	0.000	0.000	0.000	0.000
93	B	93	GLY	0	0.009	-0.027	13.062	0.020	0.020	0.000	0.000	0.000	0.000
94	B	94	VAL	0	-0.046	0.000	13.726	0.022	0.022	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.003	0.001	15.484	0.018	0.018	0.000	0.000	0.000	0.000
96	B	96	ARG	1	0.895	0.972	18.755	0.114	0.114	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.026	0.011	21.868	0.011	0.011	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.049	-0.022	21.470	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.039	0.018	19.511	0.014	0.014	0.000	0.000	0.000	0.000
100	B	100	MET	0	-0.035	0.002	20.922	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	101	GLY	0	0.008	0.018	23.500	0.005	0.005	0.000	0.000	0.000	0.000
102	B	102	MET	0	-0.053	-0.043	25.166	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.791	-0.875	25.726	-0.091	-0.091	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.075	-0.035	21.370	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.016	-0.006	22.895	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	106	HIS	0	-0.025	-0.016	25.461	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	SER	0	-0.020	-0.003	20.900	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.063	0.032	21.570	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.015	0.000	16.243	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	110	VAL	0	0.047	0.018	16.531	-0.027	-0.027	0.000	0.000	0.000	0.000
111	B	111	SER	0	-0.027	-0.005	17.295	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	112	GLY	0	0.026	0.011	16.438	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	ALA	0	-0.001	-0.008	12.954	-0.020	-0.020	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.001	0.004	14.059	0.013	0.013	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.832	-0.913	16.402	-0.161	-0.161	0.000	0.000	0.000	0.000
116	B	116	GLY	0	0.036	0.001	12.835	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	117	ALA	0	0.009	0.015	13.775	0.020	0.020	0.000	0.000	0.000	0.000
118	B	118	MET	0	-0.070	-0.029	14.926	0.026	0.026	0.000	0.000	0.000	0.000
119	B	119	MET	0	-0.067	-0.032	14.253	0.007	0.007	0.000	0.000	0.000	0.000
120	B	120	ASN	0	-0.026	-0.005	14.365	0.011	0.011	0.000	0.000	0.000	0.000
121	B	121	ILE	0	0.008	0.023	8.566	0.005	0.005	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.029	0.029	6.595	-0.072	-0.072	0.000	0.000	0.000	0.000
123	B	123	SER	0	0.010	-0.018	8.152	-0.087	-0.087	0.000	0.000	0.000	0.000
124	B	124	ILE	0	0.000	-0.001	6.884	0.025	0.025	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.018	0.029	10.282	-0.027	-0.027	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.007	0.007	11.626	0.011	0.011	0.000	0.000	0.000	0.000
127	B	127	SER	0	0.000	0.020	13.988	0.007	0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.033	0.034	17.505	0.007	0.007	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.004	-0.020	19.559	0.009	0.009	0.000	0.000	0.000	0.000
130	B	130	ASN	0	-0.011	-0.018	22.371	0.012	0.012	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.084	0.029	24.820	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.964	-0.972	26.340	-0.076	-0.076	0.000	0.000	0.000	0.000
133	B	133	SER	0	-0.082	-0.058	27.179	0.004	0.004	0.000	0.000	0.000	0.000
134	B	134	PRO	0	-0.041	-0.003	21.883	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.854	-0.949	20.729	-0.128	-0.128	0.000	0.000	0.000	0.000
136	B	136	PHE	0	-0.001	-0.009	17.351	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.873	-0.934	16.060	-0.178	-0.178	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.028	0.021	15.601	-0.023	-0.023	0.000	0.000	0.000	0.000
139	B	139	ALA	0	-0.032	-0.019	15.207	-0.014	-0.014	0.000	0.000	0.000	0.000
140	B	140	ALA	0	-0.008	-0.014	11.904	-0.047	-0.047	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.956	0.962	10.821	0.082	0.082	0.000	0.000	0.000	0.000
142	B	142	PHE	0	0.049	0.043	11.951	-0.014	-0.014	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.009	0.002	7.130	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	144	ILE	0	0.007	-0.001	7.085	-0.146	-0.146	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.913	-0.980	7.362	-0.261	-0.261	0.000	0.000	0.000	0.000
146	B	146	PHE	0	-0.004	-0.006	8.170	0.026	0.026	0.000	0.000	0.000	0.000
147	B	147	LEU	0	-0.051	-0.037	2.733	-0.632	-0.038	0.216	-0.119	-0.690	0.000
148	B	148	LYS	1	0.864	0.967	5.078	0.197	0.300	-0.001	-0.002	-0.100	0.000
149	B	149	GLU	-1	-0.979	-0.984	6.712	0.013	0.013	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.045	-0.017	8.031	0.079	0.079	0.000	0.000	0.000	0.000
151	B	151	ASP	-1	-0.829	-0.910	7.746	0.290	0.290	0.000	0.000	0.000	0.000
152	B	152	PHE	0	0.030	-0.030	4.831	-0.036	-0.036	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.066	-0.013	9.047	-0.039	-0.039	0.000	0.000	0.000	0.000
154	B	154	LEU	0	-0.088	-0.046	11.877	-0.048	-0.048	0.000	0.000	0.000	0.000
155	B	155	LEU	0	-0.083	-0.027	10.090	-0.038	-0.038	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.889	-0.935	13.663	0.001	0.001	0.000	0.000	0.000	0.000
157	B	157	PRO	0	-0.003	-0.025	15.739	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	158	PHE	0	-0.106	-0.055	16.732	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.010	-0.006	15.309	-0.012	-0.012	0.000	0.000	0.000	0.000
160	B	160	MET	0	-0.053	-0.005	12.490	0.005	0.005	0.000	0.000	0.000	0.000
161	B	161	LEU	0	-0.012	-0.008	9.868	0.017	0.017	0.000	0.000	0.000	0.000
162	B	162	ASN	0	-0.027	-0.019	12.976	-0.050	-0.050	0.000	0.000	0.000	0.000
163	B	163	ILE	0	0.016	-0.005	10.913	0.019	0.019	0.000	0.000	0.000	0.000
164	B	164	ASN	0	-0.020	-0.015	15.059	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.042	0.002	15.011	0.008	0.008	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.010	0.010	18.114	0.004	0.004	0.000	0.000	0.000	0.000
167	B	167	ALA	0	0.027	0.019	20.818	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	168	GLY	0	0.021	-0.006	22.647	0.011	0.011	0.000	0.000	0.000	0.000
169	B	169	GLU	-1	-0.972	-0.980	22.733	-0.065	-0.065	0.000	0.000	0.000	0.000
170	B	170	ILE	0	-0.009	0.005	17.115	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	171	LYS	1	0.906	0.945	20.951	0.062	0.062	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.014	0.010	18.833	0.009	0.009	0.000	0.000	0.000	0.000
173	B	173	TRP	0	-0.010	0.008	13.936	-0.010	-0.010	0.000	0.000	0.000	0.000
174	B	174	ARG	1	0.911	0.947	17.876	0.083	0.083	0.000	0.000	0.000	0.000
175	B	175	PHE	0	0.019	0.025	14.011	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	176	THR	0	-0.048	-0.032	18.786	0.009	0.009	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.857	0.917	20.529	0.050	0.050	0.000	0.000	0.000	0.000
178	B	178	GLN	0	0.019	0.003	22.879	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	179	SER	0	-0.070	-0.049	23.876	0.008	0.008	0.000	0.000	0.000	0.000
180	B	180	ARG	1	0.859	0.924	27.113	0.045	0.045	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.898	0.947	27.357	0.083	0.083	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.821	0.877	29.545	0.051	0.051	0.000	0.000	0.000	0.000
183	B	183	TRP	0	0.005	-0.013	29.802	0.002	0.002	0.000	0.000	0.000	0.000
184	B	184	ASN	0	-0.035	0.005	34.677	0.002	0.002	0.000	0.000	0.000	0.000
185	B	185	ASP	-1	-0.901	-0.957	36.402	-0.061	-0.061	0.000	0.000	0.000	0.000
186	B	186	TYR	0	-0.055	-0.033	39.025	0.003	0.003	0.000	0.000	0.000	0.000
187	B	187	PHE	0	0.011	0.001	39.545	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.859	-0.893	43.109	-0.041	-0.041	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.905	-0.967	45.048	-0.037	-0.037	0.000	0.000	0.000	0.000
190	B	190	ARG	1	0.849	0.899	43.968	0.046	0.046	0.000	0.000	0.000	0.000
191	B	191	VAL	0	0.007	0.014	48.721	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	SER	0	-0.036	-0.004	49.011	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	PRO	0	-0.005	-0.030	50.059	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	PHE	0	-0.020	-0.008	48.695	0.002	0.002	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.006	0.007	54.431	0.001	0.001	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.954	-0.962	49.334	-0.039	-0.039	0.000	0.000	0.000	0.000
197	B	197	LYS	1	0.932	0.955	49.904	0.033	0.033	0.000	0.000	0.000	0.000
198	B	198	TYR	0	-0.026	-0.017	44.001	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	199	TYR	0	-0.027	-0.025	43.203	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	TRP	0	0.002	0.014	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	201	MET	0	0.009	0.002	35.499	0.001	0.001	0.000	0.000	0.000	0.000
202	B	202	MET	0	-0.032	-0.011	36.915	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	GLY	0	0.068	0.012	36.706	0.001	0.001	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.949	-0.950	36.519	-0.053	-0.053	0.000	0.000	0.000	0.000
205	B	205	VAL	0	-0.002	-0.002	31.034	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	ILE	0	-0.042	-0.015	33.671	0.004	0.004	0.000	0.000	0.000	0.000
207	B	207	GLU	-1	-0.877	-0.953	30.218	-0.071	-0.071	0.000	0.000	0.000	0.000
208	B	208	ASP	-1	-0.804	-0.898	33.344	-0.047	-0.047	0.000	0.000	0.000	0.000
209	B	209	ASP	-1	-0.773	-0.895	30.313	-0.059	-0.059	0.000	0.000	0.000	0.000
210	B	210	ASP	-1	-0.939	-0.969	32.815	-0.039	-0.039	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.949	0.983	29.485	0.044	0.044	0.000	0.000	0.000	0.000
212	B	212	ASP	-1	-0.893	-0.959	29.722	-0.043	-0.043	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.853	-0.899	25.020	-0.054	-0.054	0.000	0.000	0.000	0.000
214	B	214	VAL	0	-0.024	-0.010	24.627	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.724	-0.854	21.787	-0.095	-0.095	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.057	-0.017	23.209	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.791	0.892	25.671	0.053	0.053	0.000	0.000	0.000	0.000
218	B	218	ALA	0	0.017	0.019	22.125	0.003	0.003	0.000	0.000	0.000	0.000
219	B	219	VAL	0	0.026	0.004	21.049	0.000	0.000	0.000	0.000	0.000	0.000
220	B	220	ARG	1	0.873	0.947	23.400	0.058	0.058	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.925	-0.960	26.201	-0.050	-0.050	0.000	0.000	0.000	0.000
222	B	222	GLY	0	0.012	0.013	24.149	0.004	0.004	0.000	0.000	0.000	0.000
223	B	223	TYR	0	-0.068	-0.031	20.916	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	224	VAL	0	0.007	-0.003	14.804	0.001	0.001	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.018	0.022	18.176	0.012	0.012	0.000	0.000	0.000	0.000
226	B	226	ILE	0	0.010	0.007	12.738	-0.020	-0.020	0.000	0.000	0.000	0.000
227	B	227	THR	0	-0.015	-0.009	16.130	0.017	0.017	0.000	0.000	0.000	0.000
228	B	228	PRO	0	-0.014	0.012	15.833	-0.016	-0.016	0.000	0.000	0.000	0.000
229	B	229	ILE	0	0.014	-0.007	16.486	0.009	0.009	0.000	0.000	0.000	0.000
230	B	230	HIS	0	0.074	0.032	17.252	-0.009	-0.009	0.000	0.000	0.000	0.000
231	B	231	PRO	0	0.006	0.008	19.278	0.000	0.000	0.000	0.000	0.000	0.000
232	B	232	PHE	0	-0.054	-0.022	21.724	0.005	0.005	0.000	0.000	0.000	0.000
233	B	233	LEU	0	0.038	0.009	25.199	0.001	0.001	0.000	0.000	0.000	0.000
234	B	234	THR	0	-0.021	-0.004	28.017	0.002	0.002	0.000	0.000	0.000	0.000
235	B	235	ASN	0	0.036	0.031	30.232	0.002	0.002	0.000	0.000	0.000	0.000
236	B	236	GLU	-1	-0.850	-0.946	29.781	-0.037	-0.037	0.000	0.000	0.000	0.000
237	B	237	GLN	0	-0.018	-0.007	31.505	0.001	0.001	0.000	0.000	0.000	0.000
238	B	238	CYS	0	-0.057	-0.036	35.785	0.003	0.003	0.000	0.000	0.000	0.000
239	B	239	LEU	0	0.048	0.028	34.830	0.002	0.002	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.949	0.967	37.343	0.023	0.023	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.992	0.983	39.023	0.030	0.030	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.015	-0.011	39.936	0.001	0.001	0.000	0.000	0.000	0.000
243	B	243	ARG	1	0.980	0.978	36.989	0.030	0.030	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.975	-0.970	43.351	-0.019	-0.019	0.000	0.000	0.000	0.000
245	B	245	VAL	0	-0.067	-0.029	45.389	0.001	0.001	0.000	0.000	0.000	0.000
246	B	246	TYR	0	-0.120	-0.041	45.961	0.001	0.001	0.000	0.000	0.000	0.000
247	B	247	ASP	-1	-0.947	-0.959	47.125	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)