FMO DATABASE

FMODB ID: N9Z8Q

Calculation Name: 5LE3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LE3

Chain ID: A

ChEMBL ID:

UniProt ID:

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3651459.59157
FMO2-HF: Nuclear repulsion	3540207.26038
FMO2-HF: Total energy	-111252.331189
FMO2-MP2: Total energy	-111584.448723

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-18.928	-14.089	0.374	-2.404	-2.807	0.014

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.023

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	14	LEU	0	0.052	0.014	3.691	-3.705	-1.829	0.000	-0.823	-1.053	0.001
4	A	15	GLY	0	0.066	0.038	3.323	-0.227	0.097	0.011	-0.077	-0.256	0.000
5	A	16	LYS	1	0.887	0.931	2.742	-10.449	-7.862	0.364	-1.500	-1.451	0.013
6	A	17	LYS	1	0.952	0.971	6.211	-1.540	-1.540	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.041	0.040	7.871	0.018	0.018	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.001	0.001	7.402	0.059	0.059	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.959	-0.991	10.276	0.200	0.200	0.000	0.000	0.000	0.000
10	A	21	ALA	0	-0.020	0.001	12.221	0.011	0.011	0.000	0.000	0.000	0.000
11	A	22	ALA	0	-0.018	-0.024	13.185	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.948	0.986	12.513	0.095	0.095	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.018	-0.008	16.192	0.008	0.008	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.034	0.011	17.948	0.002	0.002	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.085	-0.034	17.788	0.000	0.000	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.821	-0.925	17.516	0.045	0.045	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.945	-0.980	18.492	0.102	0.102	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.953	-0.994	14.472	0.380	0.380	0.000	0.000	0.000	0.000
19	A	30	VAL	0	-0.011	0.004	13.736	0.025	0.025	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.915	0.955	14.417	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.025	-0.007	14.198	0.004	0.004	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.017	-0.007	8.038	0.061	0.061	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.012	-0.005	10.867	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.041	-0.012	12.745	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.066	-0.031	10.156	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	37	GLY	0	-0.020	0.002	10.688	0.083	0.083	0.000	0.000	0.000	0.000
27	A	38	ALA	0	-0.078	-0.025	7.128	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.897	-0.964	6.665	-1.214	-1.214	0.000	0.000	0.000	0.000
29	A	40	VAL	0	-0.024	-0.008	8.337	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	41	ASN	0	-0.007	0.004	10.537	0.096	0.096	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.035	-0.002	4.782	-0.293	-0.241	-0.001	-0.004	-0.047	0.000
32	A	43	ALA	0	0.078	0.024	6.940	0.298	0.298	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.892	-0.954	6.528	-1.136	-1.136	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.991	-1.007	7.796	-0.455	-0.455	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.050	-0.015	10.134	0.058	0.058	0.000	0.000	0.000	0.000
36	A	47	GLY	0	0.012	0.001	10.974	0.041	0.041	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.062	-0.023	11.662	0.051	0.051	0.000	0.000	0.000	0.000
38	A	49	THR	0	0.076	0.052	10.535	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	50	PRO	0	0.007	-0.015	9.917	0.129	0.129	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.009	0.000	12.781	0.080	0.080	0.000	0.000	0.000	0.000
41	A	52	HIS	0	-0.034	-0.040	14.966	0.032	0.032	0.000	0.000	0.000	0.000
42	A	53	LEU	0	-0.034	-0.020	11.999	0.051	0.051	0.000	0.000	0.000	0.000
43	A	54	ALA	0	0.018	0.013	16.181	0.042	0.042	0.000	0.000	0.000	0.000
44	A	55	ALA	0	-0.018	-0.013	18.316	0.027	0.027	0.000	0.000	0.000	0.000
45	A	56	TRP	0	-0.065	-0.016	19.359	0.001	0.001	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.917	-0.983	19.248	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.032	0.015	21.856	0.015	0.015	0.000	0.000	0.000	0.000
48	A	59	HIS	0	0.006	0.004	19.883	0.019	0.019	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.039	0.006	22.050	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	61	GLY	0	0.026	0.018	23.478	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	62	ILE	0	-0.010	-0.007	16.825	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.019	0.017	18.851	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	64	GLU	-1	-0.885	-0.942	20.526	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.144	-0.088	17.192	0.005	0.005	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.014	0.004	14.051	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.035	0.017	17.305	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.870	0.969	20.158	0.063	0.063	0.000	0.000	0.000	0.000
58	A	69	ASN	0	-0.036	-0.036	13.984	0.012	0.012	0.000	0.000	0.000	0.000
59	A	70	GLY	0	-0.020	-0.003	17.154	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.016	0.001	15.506	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.905	-0.955	15.559	-0.487	-0.487	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.027	0.005	17.952	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	74	ASN	0	-0.054	-0.023	20.114	0.028	0.028	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.039	0.040	15.121	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	76	ASN	0	-0.033	-0.030	16.875	0.035	0.035	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.769	-0.872	14.765	-0.458	-0.458	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.908	-0.963	15.354	-0.407	-0.407	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.834	0.912	16.843	0.299	0.299	0.000	0.000	0.000	0.000
69	A	80	GLY	0	0.018	0.013	19.399	0.035	0.035	0.000	0.000	0.000	0.000
70	A	81	HIS	1	0.792	0.898	19.808	0.282	0.282	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.050	0.025	19.104	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	83	PRO	0	0.000	0.004	18.447	0.024	0.024	0.000	0.000	0.000	0.000
73	A	84	LEU	0	0.036	0.011	20.471	0.026	0.026	0.000	0.000	0.000	0.000
74	A	85	HIS	0	-0.041	-0.012	23.058	0.005	0.005	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.012	-0.021	18.739	0.014	0.014	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.027	0.032	23.065	0.015	0.015	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.027	-0.016	25.156	0.015	0.015	0.000	0.000	0.000	0.000
78	A	89	TYR	0	-0.090	-0.038	25.569	0.010	0.010	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.017	-0.017	23.966	0.007	0.007	0.000	0.000	0.000	0.000
80	A	91	GLY	0	0.011	0.009	27.250	0.011	0.011	0.000	0.000	0.000	0.000
81	A	92	HIS	0	-0.013	0.009	25.118	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.032	0.004	28.822	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.881	-0.947	29.364	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.035	-0.017	23.202	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.007	-0.008	26.111	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.890	-0.956	28.187	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	98	VAL	0	0.017	0.012	25.046	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.022	0.024	21.901	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.010	-0.004	25.457	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.873	0.932	28.749	0.097	0.097	0.000	0.000	0.000	0.000
91	A	102	ASN	0	-0.078	-0.043	24.585	0.004	0.004	0.000	0.000	0.000	0.000
92	A	103	GLY	0	-0.026	0.011	26.092	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	104	ALA	0	-0.017	-0.010	24.990	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.024	-0.031	25.401	0.013	0.013	0.000	0.000	0.000	0.000
95	A	106	VAL	0	0.007	0.001	27.305	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	107	ASN	0	0.010	0.003	30.288	0.008	0.008	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.004	0.012	25.294	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	109	THR	0	0.026	0.011	27.211	0.009	0.009	0.000	0.000	0.000	0.000
99	A	110	ASP	-1	-0.827	-0.883	24.493	-0.248	-0.248	0.000	0.000	0.000	0.000
100	A	111	VAL	0	-0.022	-0.037	24.019	0.005	0.005	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.081	-0.044	25.826	0.012	0.012	0.000	0.000	0.000	0.000
102	A	113	GLY	0	0.054	0.008	28.437	0.013	0.013	0.000	0.000	0.000	0.000
103	A	114	THR	0	-0.040	-0.017	28.576	0.009	0.009	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.067	0.044	28.205	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	116	PRO	0	-0.012	-0.009	27.829	0.007	0.007	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.052	0.019	29.550	0.009	0.009	0.000	0.000	0.000	0.000
107	A	118	HIS	0	-0.018	-0.016	31.955	0.005	0.005	0.000	0.000	0.000	0.000
108	A	119	LEU	0	0.004	-0.011	26.858	0.007	0.007	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.021	0.020	31.240	0.007	0.007	0.000	0.000	0.000	0.000
110	A	121	ALA	0	-0.004	-0.003	32.927	0.008	0.008	0.000	0.000	0.000	0.000
111	A	122	MET	0	-0.083	-0.020	33.124	0.002	0.002	0.000	0.000	0.000	0.000
112	A	123	TRP	0	-0.016	-0.027	30.120	0.008	0.008	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.038	0.030	34.614	0.005	0.005	0.000	0.000	0.000	0.000
114	A	125	HIS	0	0.010	0.014	31.486	0.008	0.008	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.011	-0.005	35.584	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.865	-0.943	36.393	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	128	ILE	0	-0.010	0.003	30.296	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	129	VAL	0	-0.002	-0.012	34.017	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.943	-0.983	36.111	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.050	-0.019	32.693	0.000	0.000	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.001	0.003	30.610	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	133	LEU	0	-0.016	-0.010	34.468	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.924	0.978	37.410	0.075	0.075	0.000	0.000	0.000	0.000
124	A	135	ASN	0	-0.094	-0.058	33.523	0.002	0.002	0.000	0.000	0.000	0.000
125	A	136	GLY	0	0.060	0.046	34.966	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	137	ALA	0	-0.015	-0.004	34.692	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.909	-0.960	35.533	-0.113	-0.113	0.000	0.000	0.000	0.000
128	A	139	VAL	0	0.013	-0.013	36.797	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	140	SER	0	-0.073	-0.040	39.216	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.010	0.018	34.468	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.015	-0.014	36.512	0.002	0.002	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.822	-0.909	32.693	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.898	0.941	32.722	0.145	0.145	0.000	0.000	0.000	0.000
134	A	145	PHE	0	-0.100	-0.068	32.515	0.006	0.006	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.021	0.007	37.132	0.007	0.007	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.908	0.985	35.525	0.110	0.110	0.000	0.000	0.000	0.000
137	A	148	THR	0	0.014	0.012	37.164	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.072	0.035	35.868	0.005	0.005	0.000	0.000	0.000	0.000
139	A	150	GLY	0	0.034	0.012	38.327	0.004	0.004	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.820	-0.916	40.906	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.073	-0.047	35.111	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.006	0.015	39.260	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	GLY	0	-0.029	-0.021	41.240	0.004	0.004	0.000	0.000	0.000	0.000
144	A	155	ASP	-1	-0.954	-0.971	42.290	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.118	-0.048	37.663	0.006	0.006	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.040	0.025	41.682	0.003	0.003	0.000	0.000	0.000	0.000
147	A	158	ASN	0	-0.072	-0.022	39.688	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	GLU	-1	-0.792	-0.920	43.291	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	160	TRP	0	-0.024	-0.019	41.727	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.016	0.016	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	ALA	0	0.022	0.011	42.693	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.931	0.976	44.527	0.043	0.043	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.968	0.991	42.223	0.060	0.060	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.010	-0.015	38.878	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.016	-0.001	42.962	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	LEU	0	-0.024	-0.016	46.397	0.000	0.000	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.006	0.002	42.179	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	ALA	0	0.021	0.015	44.237	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.024	-0.017	45.037	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	ARG	1	0.928	0.970	43.679	0.070	0.070	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.931	-0.961	41.762	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	173	GLY	0	-0.003	-0.017	44.897	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	HIS	0	-0.024	0.003	39.928	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.860	0.922	45.354	0.066	0.066	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.875	-0.921	44.926	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	177	ALA	0	-0.101	-0.052	43.038	0.001	0.001	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.045	0.028	45.092	0.001	0.001	0.000	0.000	0.000	0.000
168	A	179	GLU	-1	-0.843	-0.936	48.330	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.808	0.889	42.649	0.085	0.085	0.000	0.000	0.000	0.000
170	A	181	ALA	0	0.057	0.028	46.485	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	ILE	0	0.007	0.001	48.149	0.002	0.002	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.870	0.942	48.101	0.065	0.065	0.000	0.000	0.000	0.000
173	A	184	ALA	0	-0.055	-0.026	47.759	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.002	0.013	49.727	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.047	-0.015	49.074	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.897	-0.962	51.026	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.006	-0.006	52.791	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	189	ASN	0	-0.020	-0.013	54.906	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	THR	0	0.020	0.013	50.524	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.017	-0.002	52.953	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.853	-0.930	48.625	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.941	-0.972	47.422	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.032	-0.013	50.502	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	GLY	0	0.056	0.023	53.013	0.002	0.002	0.000	0.000	0.000	0.000
185	A	196	PHE	0	-0.116	-0.052	51.450	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.042	-0.005	52.501	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.035	0.001	51.219	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	LEU	0	0.004	0.002	52.689	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	HIS	0	-0.009	0.021	54.673	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	-0.006	-0.010	48.587	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.017	-0.001	51.719	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	203	ALA	0	-0.020	-0.020	53.233	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	204	TRP	0	-0.079	-0.028	50.154	0.002	0.002	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.893	-0.956	48.631	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	206	GLY	0	-0.016	-0.005	51.863	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	207	HIS	0	-0.007	0.006	48.064	0.001	0.001	0.000	0.000	0.000	0.000
197	A	208	LEU	0	0.112	0.033	52.718	0.001	0.001	0.000	0.000	0.000	0.000
198	A	209	GLY	0	0.012	0.013	53.623	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	ILE	0	0.003	-0.020	49.487	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.004	0.021	54.042	0.002	0.002	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.868	-0.953	57.269	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	213	VAL	0	-0.040	-0.006	54.054	0.002	0.002	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.003	-0.007	54.218	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.030	-0.006	56.820	0.002	0.002	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.874	0.939	59.907	0.046	0.046	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.064	-0.039	56.538	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	GLY	0	-0.010	0.008	59.822	0.001	0.001	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.002	0.009	58.240	0.001	0.001	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.895	-0.957	60.220	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	221	VAL	0	0.042	0.006	61.458	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.134	-0.058	63.376	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.031	0.028	60.213	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	ASN	0	-0.047	-0.039	61.424	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.741	-0.860	56.765	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.913	-0.972	56.460	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.777	0.889	57.158	0.032	0.032	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.014	0.003	60.635	0.001	0.001	0.000	0.000	0.000	0.000
218	A	229	HIS	1	0.832	0.908	59.286	0.034	0.034	0.000	0.000	0.000	0.000
219	A	230	THR	0	0.041	0.036	60.256	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	PRO	0	0.032	0.001	58.717	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.005	0.005	60.115	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	233	HIS	0	-0.070	-0.040	61.743	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.003	-0.010	55.646	0.000	0.000	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.021	0.022	58.738	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	236	ALA	0	-0.007	-0.017	60.334	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	TYR	0	-0.029	-0.005	57.247	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	THR	0	-0.007	-0.044	54.905	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	GLY	0	0.025	0.017	58.050	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	240	HIS	0	0.011	0.047	54.571	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	LEU	0	0.025	0.004	59.767	0.001	0.001	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.926	-0.973	60.195	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.032	-0.003	56.702	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	VAL	0	0.012	0.003	61.117	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.949	-0.966	64.241	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	246	VAL	0	-0.025	-0.013	62.003	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	LEU	0	-0.003	0.000	60.890	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.002	-0.006	64.729	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	LYS	1	0.921	0.977	67.357	0.039	0.039	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.080	-0.056	65.277	0.001	0.001	0.000	0.000	0.000	0.000
240	A	251	GLY	0	-0.026	0.007	68.487	0.001	0.001	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.016	0.020	66.074	0.001	0.001	0.000	0.000	0.000	0.000
242	A	253	GLY	0	0.008	-0.010	67.932	0.001	0.001	0.000	0.000	0.000	0.000
243	A	254	VAL	0	0.063	0.024	68.264	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	255	ASN	0	-0.022	-0.018	70.281	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	ALA	0	-0.029	0.004	67.728	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	THR	0	-0.024	-0.011	67.742	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.754	-0.852	63.630	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	259	VAL	0	-0.032	-0.034	63.266	0.001	0.001	0.000	0.000	0.000	0.000
249	A	260	ILE	0	-0.095	-0.046	63.910	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	GLY	0	0.015	0.002	67.080	0.001	0.001	0.000	0.000	0.000	0.000
251	A	262	THR	0	0.016	-0.005	64.816	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	ALA	0	0.011	0.008	66.707	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.052	0.007	65.861	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	LEU	0	0.026	0.007	66.878	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	266	HIS	0	-0.059	-0.032	66.869	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	0.008	-0.002	61.785	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	ALA	0	-0.003	-0.002	64.549	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	ALA	0	-0.018	-0.020	66.196	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	MET	0	-0.057	-0.016	63.907	0.000	0.000	0.000	0.000	0.000	0.000
260	A	271	TRP	0	-0.039	-0.023	59.573	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.028	0.044	63.559	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	273	HIS	0	0.024	0.012	60.749	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.019	-0.012	65.843	0.001	0.001	0.000	0.000	0.000	0.000
264	A	275	GLU	-1	-0.893	-0.946	66.748	-0.039	-0.039	0.000	0.000	0.000	0.000
265	A	276	ILE	0	-0.017	-0.004	62.960	0.000	0.000	0.000	0.000	0.000	0.000
266	A	277	VAL	0	0.001	-0.008	67.550	0.001	0.001	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.930	-0.960	70.471	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	279	VAL	0	-0.007	-0.003	68.149	0.001	0.001	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.012	-0.009	67.782	0.001	0.001	0.000	0.000	0.000	0.000
270	A	281	LEU	0	-0.023	-0.012	71.619	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	LYS	1	0.886	0.963	72.866	0.033	0.033	0.000	0.000	0.000	0.000
272	A	283	HIS	0	-0.082	-0.053	71.339	0.000	0.000	0.000	0.000	0.000	0.000
273	A	284	GLY	0	-0.029	0.007	75.141	0.001	0.001	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.009	-0.001	73.662	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	ASP	-1	-0.934	-0.973	75.710	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	287	VAL	0	0.053	0.012	76.087	0.000	0.000	0.000	0.000	0.000	0.000
277	A	288	ASN	0	-0.094	-0.049	77.001	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.015	0.033	73.952	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	GLN	0	-0.039	-0.031	74.013	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.725	-0.836	69.257	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.872	0.914	69.274	0.023	0.023	0.000	0.000	0.000	0.000
282	A	293	PHE	0	-0.108	-0.054	66.494	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	GLY	0	-0.049	-0.001	72.166	0.001	0.001	0.000	0.000	0.000	0.000
284	A	295	LYS	1	0.926	0.974	69.416	0.026	0.026	0.000	0.000	0.000	0.000
285	A	296	THR	0	0.034	0.009	72.949	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	297	PRO	0	0.037	-0.017	71.645	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	PHE	0	-0.023	-0.005	72.593	0.000	0.000	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.858	-0.938	74.438	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	300	LEU	0	-0.098	-0.036	68.244	0.000	0.000	0.000	0.000	0.000	0.000
290	A	301	ALA	0	0.016	0.013	69.471	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	302	ILE	0	-0.018	-0.003	71.003	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	ASP	-1	-0.994	-1.002	70.198	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	304	ASN	0	-0.079	-0.017	64.088	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	305	GLY	0	0.000	0.006	66.997	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	306	ASN	0	-0.094	-0.058	67.781	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.866	-0.941	69.832	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	308	ASP	-1	-0.810	-0.903	70.362	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	309	ILE	0	-0.018	-0.007	69.193	0.001	0.001	0.000	0.000	0.000	0.000
299	A	310	ALA	0	0.016	0.013	72.602	0.001	0.001	0.000	0.000	0.000	0.000
300	A	311	GLU	-1	-0.921	-0.980	75.280	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	312	VAL	0	-0.045	-0.028	74.273	0.001	0.001	0.000	0.000	0.000	0.000
302	A	313	LEU	0	-0.004	0.005	74.077	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.006	0.009	77.402	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.866	0.932	78.969	0.027	0.027	0.000	0.000	0.000	0.000
305	A	316	ALA	0	-0.026	0.003	79.314	0.000	0.000	0.000	0.000	0.000	0.000
306	A	317	ALA	0	-0.073	-0.026	80.815	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)