FMO DATABASE

FMODB ID: N93KQ

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	OptAll
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	-3107161.500344
FMO2-HF: Nuclear repulsion	3012722.99728
FMO2-HF: Total energy	-94438.503063
FMO2-MP2: Total energy	-94719.118206

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.
-29.68	-31.104	15.759	-8.645	-5.688	-0.078

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 : 0.013 / q_NPA : -0.024

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	-0.008	-0.016	3.845	-1.638	-0.252	-0.010	-0.614	-0.762	0.002
4	A	8	ALA	0	0.057	0.049	3.153	-0.317	0.222	0.054	-0.204	-0.388	0.000
5	A	9	GLN	0	-0.039	0.004	5.060	-0.217	-0.134	-0.001	-0.006	-0.076	0.000
6	A	10	ILE	0	-0.002	-0.003	6.635	0.269	0.269	0.000	0.000	0.000	0.000
7	A	11	LYN	0	-0.077	-0.052	8.910	0.110	0.110	0.000	0.000	0.000	0.000
8	A	12	HIS	1	0.839	0.923	10.068	0.440	0.440	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.955	0.983	11.057	0.324	0.324	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.805	0.866	12.361	0.090	0.090	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.062	0.040	14.162	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	16	LYN	0	-0.035	-0.036	15.155	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.017	-0.004	18.787	0.037	0.037	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.885	-0.952	21.256	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.001	-0.004	22.070	0.018	0.018	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.046	0.024	18.122	0.030	0.030	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.940	0.990	21.731	0.090	0.090	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.002	0.007	23.183	0.017	0.017	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.898	0.926	21.290	0.025	0.025	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.017	0.016	18.345	0.019	0.019	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.001	-0.027	21.608	0.019	0.019	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.018	-0.023	24.968	0.012	0.012	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.855	0.925	18.450	-0.167	-0.167	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.005	-0.002	20.447	0.019	0.019	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.045	-0.032	23.966	0.005	0.005	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.782	0.881	25.069	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.794	-0.861	22.598	0.275	0.275	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.031	-0.021	25.127	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.028	0.003	28.148	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.034	0.015	26.229	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.018	0.011	26.890	0.005	0.005	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.084	-0.047	28.779	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.791	0.882	31.967	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.053	-0.027	28.135	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.004	0.009	31.932	0.005	0.005	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.006	0.012	33.060	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.022	-0.016	34.147	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.046	-0.030	35.401	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.054	0.021	31.698	0.008	0.008	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.894	-0.920	32.317	0.105	0.105	0.000	0.000	0.000	0.000
41	A	45	PHE	0	-0.033	-0.031	34.264	0.004	0.004	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.010	0.007	29.767	0.023	0.023	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.055	0.017	27.108	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.783	0.850	23.472	-0.268	-0.268	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.019	0.005	25.474	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.821	0.900	27.410	-0.160	-0.160	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.039	0.015	21.273	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.020	0.019	23.284	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.027	-0.023	24.571	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.816	-0.870	22.278	0.154	0.154	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.055	0.018	17.467	0.014	0.014	0.000	0.000	0.000	0.000
52	A	56	ALA	0	-0.012	-0.005	22.096	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.858	0.935	24.645	-0.085	-0.085	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.872	0.931	20.113	-0.148	-0.148	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.041	-0.006	21.287	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.075	-0.042	22.468	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	61	MET	0	-0.018	0.014	25.724	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	62	PRO	0	-0.009	-0.007	27.371	0.005	0.005	0.000	0.000	0.000	0.000
59	A	63	TRP	0	0.082	0.023	30.055	0.012	0.012	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.847	-0.932	32.644	0.031	0.031	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.009	-0.012	30.387	0.002	0.002	0.000	0.000	0.000	0.000
62	A	66	ILE	0	0.000	0.018	28.519	0.007	0.007	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.853	-0.910	31.392	0.057	0.057	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.860	0.918	34.662	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	69	ALA	0	0.029	0.018	30.685	0.001	0.001	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.029	0.009	32.133	0.005	0.005	0.000	0.000	0.000	0.000
67	A	71	LYS	1	0.801	0.879	34.094	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.805	0.911	35.158	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.091	0.050	33.505	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.022	-0.004	34.517	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	GLY	0	-0.046	-0.011	37.346	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.848	-0.891	37.217	0.112	0.112	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.069	-0.043	39.231	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.893	-0.946	40.859	0.082	0.082	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.060	-0.025	41.099	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.867	-0.970	34.829	0.111	0.111	0.000	0.000	0.000	0.000
77	A	81	GLN	0	0.023	0.018	35.862	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	82	PHE	0	-0.019	-0.002	30.021	0.005	0.005	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.872	-0.935	30.641	0.198	0.198	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.823	-0.892	24.615	0.281	0.281	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.064	-0.033	25.837	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	86	ILE	0	0.013	0.016	22.172	0.018	0.018	0.000	0.000	0.000	0.000
83	A	87	TYR	0	-0.036	-0.039	22.762	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.687	-0.826	21.670	0.427	0.427	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.003	-0.007	21.202	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.030	-0.008	20.001	0.054	0.054	0.000	0.000	0.000	0.000
87	A	91	ALA	0	0.016	0.010	16.921	-0.058	-0.058	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.008	-0.013	18.489	0.016	0.016	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.032	-0.002	17.581	0.018	0.018	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.029	-0.003	18.180	0.023	0.023	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.000	0.007	13.827	0.046	0.046	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.033	0.028	16.320	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.026	-0.025	15.604	0.104	0.104	0.000	0.000	0.000	0.000
94	A	98	MET	0	-0.027	0.001	16.750	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.018	-0.011	17.216	0.032	0.032	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.007	0.020	18.302	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	101	ALA	0	-0.009	-0.011	20.684	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.025	0.009	23.472	0.008	0.008	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.014	-0.024	26.332	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.775	-0.873	29.416	0.108	0.108	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.048	-0.027	32.293	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.970	0.985	30.652	-0.159	-0.159	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.025	0.016	31.374	0.010	0.010	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.752	0.834	29.202	-0.107	-0.107	0.000	0.000	0.000	0.000
105	A	109	THR	0	0.053	0.020	26.460	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.006	-0.007	27.713	0.015	0.015	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.029	-0.006	28.846	0.003	0.003	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.864	-0.913	27.103	0.101	0.101	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.053	0.023	22.984	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.864	0.935	24.777	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.072	-0.050	26.892	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	116	VAL	0	0.010	0.008	21.278	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.044	0.024	20.286	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.004	-0.004	23.466	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.852	0.917	25.225	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	120	HIS	0	-0.044	-0.013	20.436	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.002	0.006	21.575	0.004	0.004	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.039	0.021	21.992	0.017	0.017	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.089	-0.062	22.884	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.007	0.033	24.233	0.028	0.028	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.004	-0.008	25.241	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.017	-0.034	27.122	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	127	SER	0	0.022	0.004	26.744	0.014	0.014	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.025	0.016	25.949	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	129	CYS	0	-0.100	-0.023	25.166	0.004	0.004	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.019	0.006	19.147	0.002	0.002	0.000	0.000	0.000	0.000
127	A	131	SER	0	0.021	-0.035	20.703	0.042	0.042	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.090	-0.030	21.120	0.035	0.035	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.028	-0.015	17.622	0.004	0.004	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.011	-0.018	13.705	0.116	0.116	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.836	-0.902	16.044	0.783	0.783	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.848	0.918	17.253	-0.353	-0.353	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.788	0.864	15.065	-0.784	-0.784	0.000	0.000	0.000	0.000
134	A	138	GLY	0	0.018	0.012	17.617	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	139	TYR	0	-0.055	-0.054	9.116	0.152	0.152	0.000	0.000	0.000	0.000
136	A	140	ILE	0	0.016	0.002	13.219	-0.145	-0.145	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.750	-0.823	9.869	0.590	0.590	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.073	0.027	11.374	-0.091	-0.091	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.059	-0.016	11.299	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.069	0.024	9.291	0.004	0.004	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.876	0.932	11.450	0.492	0.492	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.977	-0.984	14.610	-0.161	-0.161	0.000	0.000	0.000	0.000
143	A	147	VAL	0	-0.031	-0.011	13.746	0.046	0.046	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.048	-0.013	14.528	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.859	-0.939	9.951	-0.320	-0.320	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.961	-0.977	12.391	0.028	0.028	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.746	-0.878	15.449	0.103	0.103	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.023	-0.005	11.767	0.043	0.043	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.002	-0.012	10.129	0.090	0.090	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.949	-0.964	14.183	0.137	0.137	0.000	0.000	0.000	0.000
151	A	155	LYS	1	0.856	0.924	17.857	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.026	-0.015	14.537	0.022	0.022	0.000	0.000	0.000	0.000
153	A	157	ILE	0	-0.044	-0.019	15.638	0.031	0.031	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.982	-0.990	18.118	0.169	0.169	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.069	-0.043	19.602	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	160	GLY	0	-0.018	0.008	19.884	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.056	-0.034	14.627	0.026	0.026	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.891	-0.920	15.279	0.683	0.683	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.873	-0.944	9.886	2.184	2.184	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.020	-0.014	9.829	-0.084	-0.084	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.023	-0.007	4.248	1.580	1.629	-0.001	-0.011	-0.036	0.000
162	A	166	PRO	0	0.014	0.001	6.046	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.036	0.008	4.058	-0.188	0.125	0.000	-0.076	-0.237	0.000
164	A	168	GLU	-1	-0.939	-0.970	4.886	-1.994	-2.029	-0.001	-0.012	0.048	0.000
165	A	169	GLU	-1	-0.835	-0.910	6.883	-0.591	-0.591	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.100	-0.048	6.814	0.122	0.122	0.000	0.000	0.000	0.000
167	A	171	HIS	0	0.044	0.048	6.463	0.100	0.100	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.002	-0.007	5.499	-0.141	-0.141	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.029	0.012	8.825	0.129	0.129	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.003	-0.009	8.572	0.047	0.047	0.000	0.000	0.000	0.000
171	A	175	THR	0	0.016	-0.017	13.665	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.131	0.072	17.450	0.048	0.048	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.067	-0.023	20.068	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.873	-0.944	21.238	0.377	0.377	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.885	-0.940	22.226	0.356	0.356	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.057	-0.001	18.118	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	181	TYR	0	0.001	-0.031	20.835	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.879	-0.922	23.319	0.224	0.224	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.039	0.017	18.241	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.755	0.848	19.681	-0.226	-0.226	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.874	-0.918	20.645	0.151	0.151	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.035	-0.045	23.094	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.065	0.039	16.677	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.829	-0.900	20.742	0.169	0.169	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.722	0.855	22.214	-0.206	-0.206	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.007	0.016	22.170	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	191	GLY	0	-0.051	-0.031	22.603	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.001	0.009	16.456	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	193	PRO	0	-0.026	-0.004	16.945	0.016	0.016	0.000	0.000	0.000	0.000
190	A	194	ILE	0	0.034	0.009	16.569	0.018	0.018	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.860	-0.907	12.996	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.749	0.843	11.943	-0.371	-0.371	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.041	0.022	15.596	0.043	0.043	0.000	0.000	0.000	0.000
194	A	198	GLN	0	-0.054	-0.021	15.515	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.028	0.016	17.220	0.064	0.064	0.000	0.000	0.000	0.000
196	A	200	THR	0	0.002	-0.011	13.520	0.019	0.019	0.000	0.000	0.000	0.000
197	A	201	TRP	0	-0.020	-0.021	15.535	-0.080	-0.080	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.900	0.954	10.566	-1.678	-1.678	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.017	0.007	10.865	-0.196	-0.196	0.000	0.000	0.000	0.000
200	A	204	ILE	0	-0.007	-0.010	13.018	0.122	0.122	0.000	0.000	0.000	0.000
201	A	205	SER	0	-0.042	-0.024	13.389	0.004	0.004	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.019	-0.022	8.821	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.069	-0.029	12.255	-0.192	-0.192	0.000	0.000	0.000	0.000
204	A	208	GLN	0	-0.047	-0.034	10.463	-0.114	-0.114	0.000	0.000	0.000	0.000
205	A	209	ILE	0	-0.059	-0.026	12.049	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	210	ASN	0	0.039	-0.004	11.999	-0.105	-0.105	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.920	-0.950	13.839	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.800	-0.886	13.889	-0.288	-0.288	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.863	-0.919	14.942	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.048	-0.037	16.756	0.013	0.013	0.000	0.000	0.000	0.000
211	A	215	ALA	0	0.072	0.041	11.525	0.054	0.054	0.000	0.000	0.000	0.000
212	A	216	GLN	0	0.028	0.000	13.549	0.053	0.053	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.787	0.892	15.114	0.006	0.006	0.000	0.000	0.000	0.000
214	A	218	VAL	0	0.028	0.011	12.904	0.012	0.012	0.000	0.000	0.000	0.000
215	A	219	ILE	0	0.053	0.031	9.914	0.062	0.062	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.776	0.871	13.293	0.180	0.180	0.000	0.000	0.000	0.000
217	A	221	LEU	0	-0.042	-0.004	16.690	0.006	0.006	0.000	0.000	0.000	0.000
218	A	222	LEU	0	0.052	0.019	12.092	0.001	0.001	0.000	0.000	0.000	0.000
219	A	223	ASN	0	-0.001	-0.017	12.058	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	224	ALA	0	-0.034	-0.020	15.486	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.030	-0.012	17.773	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.791	-0.887	14.850	0.224	0.224	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-0.868	-0.911	17.729	-0.077	-0.077	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.045	-0.009	20.305	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	229	ASP	-1	-0.788	-0.881	22.203	0.096	0.096	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.754	-0.839	24.222	0.135	0.135	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.058	-0.015	18.631	0.019	0.019	0.000	0.000	0.000	0.000
228	A	232	GLN	0	-0.007	-0.003	19.875	-0.033	-0.033	0.000	0.000	0.000	0.000
229	A	233	GLN	0	0.011	0.003	15.354	0.089	0.089	0.000	0.000	0.000	0.000
230	A	234	VAL	0	-0.022	-0.003	14.375	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	235	ILE	0	-0.002	0.011	12.153	0.084	0.084	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.005	-0.014	11.954	-0.181	-0.181	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.017	0.003	11.258	0.173	0.173	0.000	0.000	0.000	0.000
234	A	238	PHE	0	0.001	0.004	6.636	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.806	-0.877	7.162	2.101	2.101	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.034	-0.015	5.405	-0.372	-0.372	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.024	0.000	6.312	0.002	0.002	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.888	-0.920	1.664	-31.899	-35.713	15.719	-7.721	-4.184	-0.080
239	A	243	GLU	-1	-0.903	-0.951	4.990	-0.090	-0.035	-0.001	-0.001	-0.053	0.000
240	A	244	ILE	0	-0.021	-0.009	6.627	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.022	-0.004	8.500	0.275	0.275	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.057	-0.017	11.746	0.177	0.177	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.884	0.919	9.372	0.094	0.094	0.000	0.000	0.000	0.000

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