FMO DATABASE

FMODB ID: 85JRY

Calculation Name: 1LFP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LFP

Chain ID: A

ChEMBL ID:

UniProt ID: O67517

Base Structure: X-ray

Registration Date: 2023-06-21

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3103746.850281
FMO2-HF: Nuclear repulsion	3009309.411825
FMO2-HF: Total energy	-94437.438456
FMO2-MP2: Total energy	-94718.181657

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:5:SER)

Summations of interaction energy for fragment #1(A:5:SER)

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.
-7.378	-3.267	0.092	-1.734	-2.47	-0.007

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.017

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	7	TRP	0	-0.037	-0.002	3.798	-1.850	-0.460	-0.005	-0.559	-0.827	0.002
4	A	8	ALA	0	0.123	0.055	3.467	-0.100	0.272	0.012	-0.076	-0.309	0.000
5	A	9	GLN	0	-0.023	0.024	5.364	-0.202	-0.101	-0.001	-0.005	-0.095	0.000
6	A	10	ILE	0	-0.023	-0.004	6.545	0.417	0.417	0.000	0.000	0.000	0.000
7	A	11	LYN	0	-0.063	-0.032	8.368	0.190	0.190	0.000	0.000	0.000	0.000
8	A	12	HIS	1	0.912	0.955	9.824	0.803	0.803	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.936	0.974	10.272	0.713	0.713	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.797	0.868	12.072	0.521	0.521	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.052	0.050	13.176	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	16	LYN	0	0.036	-0.034	14.519	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.037	0.011	18.107	0.043	0.043	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.900	-0.974	20.524	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.027	-0.017	21.976	0.025	0.025	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.048	0.023	17.457	0.051	0.051	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.973	1.010	21.241	0.194	0.194	0.000	0.000	0.000	0.000
18	A	22	GLY	0	-0.004	0.012	23.056	0.012	0.012	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.954	0.949	21.088	0.159	0.159	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.016	0.023	17.867	0.015	0.015	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.007	-0.034	21.089	0.019	0.019	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.047	-0.026	24.466	0.019	0.019	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.873	0.923	18.391	0.065	0.065	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.017	-0.016	20.143	0.014	0.014	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.045	-0.028	23.649	0.012	0.012	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.862	0.932	25.177	0.016	0.016	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.791	-0.856	22.084	0.053	0.053	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.022	-0.016	24.701	0.008	0.008	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.024	0.004	27.628	0.005	0.005	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.043	0.026	25.513	0.004	0.004	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.013	0.012	26.194	0.007	0.007	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.072	-0.048	28.084	0.002	0.002	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.785	0.887	31.547	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.057	-0.028	27.559	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.005	0.013	31.466	0.006	0.006	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.012	0.013	32.450	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.023	-0.011	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.041	-0.027	35.153	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.046	0.014	31.432	0.005	0.005	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.877	-0.908	31.955	0.004	0.004	0.000	0.000	0.000	0.000
41	A	45	PHE	0	-0.055	-0.032	33.963	0.003	0.003	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.019	-0.020	29.209	0.010	0.010	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.062	0.023	26.538	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.783	0.844	23.020	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.008	0.003	25.076	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.842	0.907	27.130	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.018	0.001	20.924	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.016	0.018	23.041	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.032	-0.028	24.225	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.811	-0.873	22.076	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.063	0.023	17.586	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	56	ALA	0	-0.018	-0.002	22.031	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.875	0.937	24.638	0.061	0.061	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.866	0.926	20.671	0.144	0.144	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.037	-0.003	21.042	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.060	-0.032	22.389	0.005	0.005	0.000	0.000	0.000	0.000
57	A	61	MET	0	-0.010	0.019	25.674	0.004	0.004	0.000	0.000	0.000	0.000
58	A	62	PRO	0	-0.009	-0.009	27.264	0.006	0.006	0.000	0.000	0.000	0.000
59	A	63	TRP	0	0.069	0.018	30.052	0.010	0.010	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.856	-0.929	32.592	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.027	-0.028	30.020	0.012	0.012	0.000	0.000	0.000	0.000
62	A	66	ILE	0	0.007	0.019	28.432	0.006	0.006	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.860	-0.915	31.188	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.877	0.917	34.503	0.056	0.056	0.000	0.000	0.000	0.000
65	A	69	ALA	0	0.030	0.017	30.428	0.006	0.006	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.052	0.026	31.912	0.007	0.007	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.809	0.896	33.710	0.032	0.032	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.866	0.938	34.454	0.004	0.004	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.109	0.068	33.262	0.004	0.004	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.017	-0.004	34.193	0.006	0.006	0.000	0.000	0.000	0.000
71	A	75	GLY	0	-0.138	-0.064	37.185	0.002	0.002	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.838	-0.919	36.525	0.036	0.036	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.030	-0.011	38.555	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.937	-0.967	40.601	0.026	0.026	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.043	-0.008	40.738	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.835	-0.967	34.205	0.013	0.013	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.023	0.010	35.450	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	PHE	0	-0.003	0.007	29.523	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.903	-0.956	29.806	0.091	0.091	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.836	-0.898	23.868	0.094	0.094	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.067	-0.030	25.422	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	ILE	0	0.023	0.015	21.285	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	TYR	0	-0.049	-0.046	22.440	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.684	-0.841	21.459	0.325	0.325	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.027	0.002	21.022	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.048	-0.017	20.135	0.046	0.046	0.000	0.000	0.000	0.000
87	A	91	ALA	0	0.017	0.010	17.404	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.003	-0.017	19.020	0.022	0.022	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.043	0.005	18.022	0.036	0.036	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.031	-0.005	18.131	0.044	0.044	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.010	0.012	14.194	0.040	0.040	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.000	0.003	16.258	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.008	-0.012	15.648	0.069	0.069	0.000	0.000	0.000	0.000
94	A	98	MET	0	-0.032	0.006	16.423	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.017	-0.013	16.920	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.017	0.024	17.295	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.012	-0.008	20.313	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.030	0.017	23.160	0.006	0.006	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.051	-0.048	25.835	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.811	-0.895	28.923	0.026	0.026	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.054	-0.038	31.827	0.005	0.005	0.000	0.000	0.000	0.000
102	A	106	ARG	1	1.019	1.008	30.135	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.013	0.018	31.179	0.011	0.011	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.757	0.850	29.316	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	109	THR	0	0.069	0.028	26.432	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.012	-0.015	27.886	0.011	0.011	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.016	0.001	28.769	0.009	0.009	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.852	-0.899	27.015	0.030	0.030	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.035	0.014	23.172	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.904	0.951	25.010	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.086	-0.055	27.124	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	VAL	0	0.013	0.009	21.385	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.051	0.013	20.296	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.015	-0.001	23.754	0.004	0.004	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.862	0.933	25.612	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	120	HIS	0	-0.062	-0.025	20.848	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.014	0.010	22.004	0.020	0.020	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.021	0.010	22.438	0.026	0.026	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.100	-0.067	23.241	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.018	0.020	24.416	0.020	0.020	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.023	-0.003	25.200	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.045	-0.025	26.933	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	127	SER	0	0.028	-0.005	26.778	0.014	0.014	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.012	0.005	25.729	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	129	CYS	0	-0.122	-0.035	24.831	0.017	0.017	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.035	0.006	18.898	0.020	0.020	0.000	0.000	0.000	0.000
127	A	131	SER	0	0.047	-0.002	20.479	0.042	0.042	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.101	-0.023	20.689	0.030	0.030	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.026	-0.018	17.640	0.016	0.016	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.009	-0.018	13.352	0.126	0.126	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.847	-0.916	16.141	0.582	0.582	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.835	0.934	16.383	-0.199	-0.199	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.820	0.884	14.314	-0.570	-0.570	0.000	0.000	0.000	0.000
134	A	138	GLY	0	-0.001	0.008	16.270	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	139	TYR	0	-0.062	-0.052	8.278	0.075	0.075	0.000	0.000	0.000	0.000
136	A	140	ILE	0	0.032	0.004	12.331	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.764	-0.831	9.477	-0.351	-0.351	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.064	0.024	10.811	0.033	0.033	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.046	-0.018	11.099	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.077	0.039	9.233	0.073	0.073	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.870	0.915	11.395	0.894	0.894	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.969	-0.982	14.258	-0.390	-0.390	0.000	0.000	0.000	0.000
143	A	147	VAL	0	-0.041	-0.006	13.499	0.065	0.065	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.009	-0.004	14.114	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.894	-0.955	9.491	-0.844	-0.844	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.962	-0.986	12.164	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.770	-0.893	15.511	-0.192	-0.192	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.011	0.015	11.344	0.044	0.044	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.005	-0.009	10.080	0.073	0.073	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.971	-0.976	14.054	0.007	0.007	0.000	0.000	0.000	0.000
151	A	155	LYS	1	0.864	0.925	17.469	0.161	0.161	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.030	-0.013	14.065	0.028	0.028	0.000	0.000	0.000	0.000
153	A	157	ILE	0	-0.033	-0.020	15.485	0.041	0.041	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.978	-0.985	18.074	0.008	0.008	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.086	-0.053	19.121	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	GLY	0	-0.020	0.005	19.682	0.004	0.004	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.076	-0.034	14.649	0.019	0.019	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.878	-0.919	14.882	0.490	0.490	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.891	-0.958	9.983	1.617	1.617	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.023	-0.006	9.670	-0.130	-0.130	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.018	-0.007	4.086	0.683	0.871	0.000	-0.048	-0.140	0.000
162	A	166	PRO	0	0.019	0.003	5.763	-0.316	-0.316	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.038	-0.005	3.837	-0.749	-0.356	0.001	-0.080	-0.314	0.000
164	A	168	GLU	-1	-0.954	-0.975	4.370	-2.367	-2.375	-0.001	-0.019	0.029	0.000
165	A	169	GLU	-1	-0.878	-0.952	6.019	-1.085	-1.085	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.108	-0.054	6.598	0.348	0.348	0.000	0.000	0.000	0.000
167	A	171	HIS	0	0.072	0.092	6.321	-0.370	-0.370	0.000	0.000	0.000	0.000
168	A	172	ILE	0	0.008	-0.007	4.705	0.007	0.036	-0.001	-0.005	-0.023	0.000
169	A	173	ILE	0	0.024	0.007	8.011	0.179	0.179	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.012	-0.004	7.730	0.050	0.050	0.000	0.000	0.000	0.000
171	A	175	THR	0	0.039	-0.002	12.681	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.122	0.073	16.440	0.042	0.042	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.054	-0.031	19.127	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.887	-0.959	20.309	0.198	0.198	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.900	-0.949	21.414	0.172	0.172	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.036	0.008	17.112	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.015	-0.045	19.974	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.928	-0.946	22.502	0.074	0.074	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.048	0.016	17.403	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.767	0.861	19.005	0.023	0.023	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.880	-0.928	19.945	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.012	-0.025	22.508	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.057	0.036	16.123	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.834	-0.901	20.258	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.748	0.875	22.109	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.001	0.009	21.796	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	191	GLY	0	-0.057	-0.034	22.641	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.002	0.011	16.116	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	193	PRO	0	-0.020	0.000	16.747	0.021	0.021	0.000	0.000	0.000	0.000
190	A	194	ILE	0	0.028	0.003	16.184	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.894	-0.926	13.196	-0.447	-0.447	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.767	0.849	12.119	0.332	0.332	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.048	0.035	14.786	0.010	0.010	0.000	0.000	0.000	0.000
194	A	198	GLN	0	-0.066	-0.031	14.756	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.034	0.022	16.213	0.034	0.034	0.000	0.000	0.000	0.000
196	A	200	THR	0	0.006	-0.011	12.217	0.003	0.003	0.000	0.000	0.000	0.000
197	A	201	TRP	0	-0.018	-0.020	14.511	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.895	0.948	9.726	-1.452	-1.452	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.003	0.008	10.496	-0.131	-0.131	0.000	0.000	0.000	0.000
200	A	204	ILE	0	-0.012	-0.005	12.726	0.123	0.123	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.050	-0.037	13.283	0.035	0.035	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.027	-0.039	8.778	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.063	-0.025	12.195	-0.171	-0.171	0.000	0.000	0.000	0.000
204	A	208	GLN	0	-0.044	-0.032	10.384	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	209	ILE	0	-0.065	-0.043	12.195	-0.189	-0.189	0.000	0.000	0.000	0.000
206	A	210	ASN	0	0.035	-0.006	13.051	0.021	0.021	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.950	-0.956	15.139	0.231	0.231	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.811	-0.916	14.942	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.880	-0.938	16.365	0.083	0.083	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.054	-0.039	17.440	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	215	ALA	0	0.076	0.044	12.621	0.015	0.015	0.000	0.000	0.000	0.000
212	A	216	GLN	0	0.016	0.007	14.017	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.789	0.896	15.835	-0.167	-0.167	0.000	0.000	0.000	0.000
214	A	218	VAL	0	0.037	0.017	13.570	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	219	ILE	0	0.063	0.031	10.321	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.825	0.911	13.861	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	221	LEU	0	-0.048	-0.004	17.161	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	222	LEU	0	0.042	0.019	12.096	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	223	ASN	0	0.009	-0.014	12.360	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	224	ALA	0	-0.026	-0.011	15.745	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.039	-0.024	17.887	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.827	-0.905	14.704	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-0.940	-0.961	17.564	-0.194	-0.194	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.026	0.005	20.388	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	ASP	-1	-0.816	-0.903	22.018	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.806	-0.868	24.185	0.029	0.029	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.051	-0.012	18.611	0.020	0.020	0.000	0.000	0.000	0.000
228	A	232	GLN	0	-0.031	-0.009	19.396	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	233	GLN	0	0.026	0.012	14.863	0.023	0.023	0.000	0.000	0.000	0.000
230	A	234	VAL	0	-0.003	0.012	14.319	0.023	0.023	0.000	0.000	0.000	0.000
231	A	235	ILE	0	-0.010	0.007	11.345	0.010	0.010	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.013	-0.003	11.502	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.029	0.021	11.021	0.128	0.128	0.000	0.000	0.000	0.000
234	A	238	PHE	0	-0.001	0.007	7.435	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.800	-0.871	7.777	3.175	3.175	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.028	-0.001	6.457	-0.491	-0.491	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.004	-0.016	7.195	0.392	0.392	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.958	-0.962	2.983	-7.349	-5.703	0.087	-0.942	-0.791	-0.009
239	A	243	GLU	-1	-0.879	-0.948	6.263	-0.201	-0.201	0.000	0.000	0.000	0.000
240	A	244	ILE	0	-0.039	-0.015	7.189	0.012	0.012	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.036	-0.023	8.360	0.072	0.072	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.031	0.008	12.028	0.145	0.145	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.908	0.935	9.738	0.169	0.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)