FMO DATABASE

FMODB ID: G6QJ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3103031.960158
FMO2-HF: Nuclear repulsion	3008597.822385
FMO2-HF: Total energy	-94434.137773
FMO2-MP2: Total energy	-94715.197855

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.
-4.525	-1.426	0.019	-1.095	-2.025	0

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 : 0.044 / q_NPA : 0.016

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	-0.046	-0.008	3.798	-1.933	-0.554	-0.006	-0.561	-0.812	0.002
4	A	8	ALA	0	0.131	0.060	3.282	-0.253	0.163	0.020	-0.089	-0.348	0.000
5	A	9	GLN	0	0.008	0.036	5.226	-0.140	-0.044	-0.001	-0.005	-0.091	0.000
6	A	10	ILE	0	0.036	0.020	6.523	0.402	0.402	0.000	0.000	0.000	0.000
7	A	11	LYN	0	-0.100	-0.015	8.367	0.170	0.170	0.000	0.000	0.000	0.000
8	A	12	HIS	1	0.954	0.956	9.807	0.824	0.824	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.938	0.987	10.171	0.745	0.745	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.891	0.937	11.964	0.546	0.546	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.093	0.042	13.100	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	16	LYN	0	0.091	-0.016	14.462	0.009	0.009	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.090	-0.008	18.049	0.035	0.035	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.877	-0.971	20.430	-0.227	-0.227	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.010	-0.005	21.971	0.023	0.023	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.047	0.023	17.573	0.048	0.048	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.958	1.010	21.182	0.184	0.184	0.000	0.000	0.000	0.000
18	A	22	GLY	0	-0.002	0.014	22.959	0.009	0.009	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.993	0.974	21.195	0.153	0.153	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.009	0.017	17.787	0.011	0.011	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.012	-0.025	20.974	0.015	0.015	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.001	0.014	24.332	0.016	0.016	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.930	0.978	18.656	0.067	0.067	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.030	-0.020	20.010	0.010	0.010	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.044	-0.024	23.539	0.011	0.011	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.914	0.964	25.119	0.024	0.024	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.783	-0.862	22.022	0.018	0.018	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.026	-0.022	24.679	0.007	0.007	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.019	0.017	27.609	0.005	0.005	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.072	0.098	25.393	0.004	0.004	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.011	0.007	26.227	0.007	0.007	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.188	-0.117	28.061	0.002	0.002	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.985	0.990	31.652	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.081	-0.034	27.416	0.004	0.004	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.004	0.012	31.438	0.005	0.005	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.011	0.014	32.426	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.019	-0.016	33.377	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	42	ASN	0	0.004	0.018	35.137	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.058	0.010	31.521	0.004	0.004	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.913	-0.938	31.941	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	45	PHE	0	-0.053	-0.029	33.949	0.002	0.002	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.023	-0.018	29.129	0.008	0.008	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.062	0.018	26.629	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.814	0.884	23.191	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.014	-0.005	25.058	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.850	0.905	27.081	0.007	0.007	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.033	0.015	20.872	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.017	0.016	23.030	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.042	-0.028	24.211	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.884	-0.934	21.955	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.056	0.018	17.825	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	ALA	0	-0.032	-0.007	22.026	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.883	0.938	24.474	0.080	0.080	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.959	0.990	20.801	0.179	0.179	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.040	-0.003	20.878	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.047	-0.029	22.211	0.007	0.007	0.000	0.000	0.000	0.000
57	A	61	MET	0	-0.025	0.009	25.512	0.006	0.006	0.000	0.000	0.000	0.000
58	A	62	PRO	0	0.012	0.002	27.097	0.004	0.004	0.000	0.000	0.000	0.000
59	A	63	TRP	0	0.076	0.022	29.997	0.009	0.009	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.883	-0.934	32.405	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.076	-0.066	30.445	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	ILE	0	0.014	0.021	28.429	0.006	0.006	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.926	-0.954	31.086	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.900	0.913	34.273	0.060	0.060	0.000	0.000	0.000	0.000
65	A	69	ALA	0	0.025	0.017	30.396	0.006	0.006	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.065	0.033	31.989	0.007	0.007	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.868	0.958	33.692	0.037	0.037	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.814	0.912	34.564	0.020	0.020	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.122	0.076	33.197	0.003	0.003	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.005	0.005	34.169	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	GLY	0	-0.157	-0.079	37.162	0.002	0.002	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.883	-0.952	35.934	0.020	0.020	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.046	-0.013	38.529	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.925	-0.964	40.589	0.019	0.019	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.040	-0.009	40.712	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.860	-0.982	34.573	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.097	-0.037	35.420	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	PHE	0	0.070	0.036	29.663	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.910	-0.947	29.301	0.073	0.073	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.880	-0.946	23.770	0.070	0.070	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.050	-0.014	25.374	0.004	0.004	0.000	0.000	0.000	0.000
82	A	86	ILE	0	0.019	0.012	21.360	0.000	0.000	0.000	0.000	0.000	0.000
83	A	87	TYR	0	-0.053	-0.039	22.386	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.708	-0.864	21.418	0.287	0.287	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.035	0.002	21.023	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.041	-0.005	20.144	0.043	0.043	0.000	0.000	0.000	0.000
87	A	91	ALA	0	0.027	0.013	17.426	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.026	-0.030	18.966	0.018	0.018	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.048	0.009	18.041	0.038	0.038	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.031	-0.005	18.144	0.040	0.040	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.005	0.016	14.189	0.026	0.026	0.000	0.000	0.000	0.000
92	A	96	ALA	0	-0.018	-0.012	16.210	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.001	-0.007	15.648	0.064	0.064	0.000	0.000	0.000	0.000
94	A	98	MET	0	-0.047	-0.008	16.383	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.010	0.001	16.883	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.018	0.012	17.241	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.029	0.001	20.277	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.015	0.015	23.127	0.004	0.004	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.073	-0.074	25.804	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.858	-0.930	28.892	0.018	0.018	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.050	-0.028	31.808	0.006	0.006	0.000	0.000	0.000	0.000
102	A	106	ARG	1	1.032	1.000	30.232	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.022	0.002	31.143	0.011	0.011	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.777	0.894	29.865	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	109	THR	0	0.065	0.023	26.509	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.017	-0.001	27.852	0.012	0.012	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.029	-0.006	28.769	0.011	0.011	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.795	-0.871	27.244	0.035	0.035	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.055	0.024	23.243	0.004	0.004	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.950	0.980	25.010	-0.111	-0.111	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.122	-0.080	27.124	0.001	0.001	0.000	0.000	0.000	0.000
112	A	116	VAL	0	0.014	0.009	21.423	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.052	0.006	20.225	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.027	-0.002	23.754	0.007	0.007	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.843	0.920	25.562	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	120	HIS	0	-0.043	-0.012	20.808	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.002	0.005	22.009	0.023	0.023	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.023	0.009	22.438	0.025	0.025	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.085	-0.054	23.241	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.033	0.011	24.445	0.017	0.017	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.009	-0.022	25.207	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.044	-0.026	26.933	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	127	SER	0	0.017	-0.010	26.744	0.012	0.012	0.000	0.000	0.000	0.000
124	A	128	GLY	0	-0.002	-0.006	25.693	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	129	CYS	0	-0.130	-0.026	24.782	0.016	0.016	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.033	-0.005	18.909	0.022	0.022	0.000	0.000	0.000	0.000
127	A	131	SER	0	0.047	0.012	20.444	0.040	0.040	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.053	-0.007	20.648	0.027	0.027	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.027	-0.017	17.566	0.015	0.015	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.019	-0.016	13.671	0.103	0.103	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.921	-0.955	16.103	0.488	0.488	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.925	0.968	16.346	-0.165	-0.165	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.908	0.950	14.228	-0.469	-0.469	0.000	0.000	0.000	0.000
134	A	138	GLY	0	0.005	0.012	16.240	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	139	TYR	0	-0.078	-0.048	8.287	0.082	0.082	0.000	0.000	0.000	0.000
136	A	140	ILE	0	0.035	0.002	12.313	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.862	-0.911	9.301	-0.474	-0.474	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.031	0.017	10.812	0.060	0.060	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.025	-0.016	11.115	-0.140	-0.140	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.083	0.050	9.187	0.080	0.080	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.856	0.898	11.337	0.857	0.857	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.978	-0.992	14.213	-0.354	-0.354	0.000	0.000	0.000	0.000
143	A	147	VAL	0	-0.014	0.026	13.406	0.063	0.063	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.025	-0.020	14.071	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.881	-0.950	9.411	-1.106	-1.106	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.966	-0.988	12.111	-0.140	-0.140	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.809	-0.910	15.459	-0.257	-0.257	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.007	0.007	11.244	0.041	0.041	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.007	-0.008	10.173	0.063	0.063	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.939	-0.971	14.029	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	155	LYS	1	0.873	0.944	17.464	0.217	0.217	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.030	-0.007	14.007	0.029	0.029	0.000	0.000	0.000	0.000
153	A	157	ILE	0	-0.033	-0.020	15.733	0.044	0.044	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.999	-0.993	18.078	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.091	-0.052	19.050	0.005	0.005	0.000	0.000	0.000	0.000
156	A	160	GLY	0	-0.019	0.001	19.702	0.008	0.008	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.088	-0.037	14.656	0.018	0.018	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.948	-0.972	14.958	0.399	0.399	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.905	-0.969	10.171	1.290	1.290	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.028	-0.008	9.660	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.022	-0.009	3.905	0.002	0.306	0.002	-0.095	-0.211	0.000
162	A	166	PRO	0	0.019	0.004	5.684	-0.307	-0.307	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.047	-0.002	3.775	-0.923	-0.515	0.002	-0.086	-0.324	0.000
164	A	168	GLU	-1	-0.936	-0.968	4.336	-2.049	-2.050	-0.001	-0.020	0.022	0.000
165	A	169	GLU	-1	-0.956	-0.982	5.685	-1.378	-1.378	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.080	-0.053	6.472	0.360	0.360	0.000	0.000	0.000	0.000
167	A	171	HIS	0	0.047	0.077	6.341	-0.464	-0.464	0.000	0.000	0.000	0.000
168	A	172	ILE	0	0.018	0.002	4.510	0.057	0.094	-0.001	-0.006	-0.029	0.000
169	A	173	ILE	0	0.014	0.004	8.007	0.167	0.167	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.003	-0.008	7.819	0.053	0.053	0.000	0.000	0.000	0.000
171	A	175	THR	0	0.041	-0.003	12.662	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.120	0.071	16.421	0.040	0.040	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.076	-0.041	19.244	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.925	-0.982	20.282	0.144	0.144	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.903	-0.950	21.304	0.108	0.108	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.039	0.004	17.190	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.016	-0.044	19.961	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.925	-0.942	22.489	0.040	0.040	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.054	0.016	17.364	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.846	0.919	18.999	0.065	0.065	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.969	-0.981	19.940	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.015	-0.025	22.319	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.036	0.027	16.140	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.890	-0.937	20.263	-0.121	-0.121	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.841	0.928	22.115	0.027	0.027	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.003	0.000	21.345	0.002	0.002	0.000	0.000	0.000	0.000
187	A	191	GLY	0	-0.058	-0.038	22.657	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.004	0.011	16.069	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	193	PRO	0	-0.025	-0.001	16.663	0.024	0.024	0.000	0.000	0.000	0.000
190	A	194	ILE	0	0.047	0.008	16.171	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-1.045	-1.025	12.563	-0.590	-0.590	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.885	0.928	13.225	0.309	0.309	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.062	0.044	14.777	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	GLN	0	-0.065	-0.029	14.312	0.002	0.002	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.030	0.025	16.188	0.026	0.026	0.000	0.000	0.000	0.000
196	A	200	THR	0	0.015	-0.005	12.275	0.013	0.013	0.000	0.000	0.000	0.000
197	A	201	TRP	0	-0.017	-0.025	14.442	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.909	0.966	9.516	-1.256	-1.256	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.003	0.003	10.579	-0.116	-0.116	0.000	0.000	0.000	0.000
200	A	204	ILE	0	0.004	-0.001	12.726	0.108	0.108	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.053	-0.035	13.287	0.034	0.034	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.023	-0.010	8.788	-0.196	-0.196	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.064	-0.012	12.195	-0.156	-0.156	0.000	0.000	0.000	0.000
204	A	208	GLN	0	0.023	-0.007	10.672	0.032	0.032	0.000	0.000	0.000	0.000
205	A	209	ILE	0	-0.068	-0.040	11.913	-0.195	-0.195	0.000	0.000	0.000	0.000
206	A	210	ASN	0	0.033	-0.012	13.061	0.072	0.072	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.956	-0.955	15.146	0.264	0.264	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.845	-0.930	15.144	0.107	0.107	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.993	-1.000	16.520	0.128	0.128	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.053	-0.042	17.499	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	215	ALA	0	0.082	0.043	12.681	0.008	0.008	0.000	0.000	0.000	0.000
212	A	216	GLN	0	0.037	0.022	14.041	-0.052	-0.052	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.892	0.947	15.835	-0.222	-0.222	0.000	0.000	0.000	0.000
214	A	218	VAL	0	0.040	0.018	13.728	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	219	ILE	0	0.060	0.036	10.466	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.814	0.911	13.813	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	221	LEU	0	-0.038	-0.004	17.134	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	222	LEU	0	0.026	0.015	12.064	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	223	ASN	0	0.015	-0.015	12.503	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	224	ALA	0	-0.023	-0.008	15.800	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.039	-0.027	17.872	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.891	-0.945	14.598	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-1.031	-1.018	17.545	-0.151	-0.151	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.046	-0.002	20.382	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	ASP	-1	-0.901	-0.962	21.967	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.807	-0.885	24.102	0.022	0.022	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.054	-0.020	18.558	0.017	0.017	0.000	0.000	0.000	0.000
228	A	232	GLN	0	-0.038	-0.027	19.293	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	233	GLN	0	0.014	-0.001	14.598	0.009	0.009	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.016	0.022	14.185	0.026	0.026	0.000	0.000	0.000	0.000
231	A	235	ILE	0	-0.001	0.011	11.460	0.004	0.004	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.009	-0.006	11.486	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.066	0.042	11.021	0.147	0.147	0.000	0.000	0.000	0.000
234	A	238	PHE	0	0.002	-0.008	7.284	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.845	-0.923	6.812	3.840	3.840	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.062	-0.029	6.245	-0.499	-0.499	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.018	-0.008	7.204	0.435	0.435	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.967	-0.962	3.572	-3.270	-2.810	0.004	-0.233	-0.232	-0.002
239	A	243	GLU	-1	-0.859	-0.949	6.505	-0.137	-0.137	0.000	0.000	0.000	0.000
240	A	244	ILE	0	-0.029	-0.006	7.214	0.073	0.073	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.042	-0.018	8.328	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.015	0.005	12.022	0.128	0.128	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.958	0.975	9.846	0.121	0.121	0.000	0.000	0.000	0.000

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