FMO DATABASE

FMODB ID: ZV95N

Calculation Name: 5E2E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E2E

Chain ID: A

ChEMBL ID:

UniProt ID: A1JML9

Base Structure: X-ray

Registration Date: 2023-09-23

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3392796.539362
FMO2-HF: Nuclear repulsion	3293993.147556
FMO2-HF: Total energy	-98803.391806
FMO2-MP2: Total energy	-99091.230511

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:6:SER)

Summations of interaction energy for fragment #1(A:6: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.
-21.703	-22.264	19.532	-8.958	-10.013	0.026

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.002

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	8	ASP	-1	-0.846	-0.933	2.774	-6.190	-2.475	0.361	-1.730	-2.346	0.001
4	A	9	LYS	1	0.924	0.949	1.577	-18.358	-23.200	19.142	-7.370	-6.929	0.026
5	A	10	GLN	0	0.030	0.022	3.124	1.238	1.650	0.030	0.165	-0.608	-0.001
6	A	11	LEU	0	0.010	0.005	5.562	0.635	0.635	0.000	0.000	0.000	0.000
7	A	12	ALA	0	-0.003	0.003	5.991	0.335	0.335	0.000	0.000	0.000	0.000
8	A	13	ALA	0	-0.005	-0.007	7.022	0.297	0.297	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.001	0.014	8.949	0.123	0.123	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.723	-0.830	10.728	-0.374	-0.374	0.000	0.000	0.000	0.000
11	A	16	HIS	0	-0.025	-0.008	11.489	0.042	0.042	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.078	-0.045	12.973	0.048	0.048	0.000	0.000	0.000	0.000
13	A	18	ALA	0	-0.030	-0.013	14.975	0.023	0.023	0.000	0.000	0.000	0.000
14	A	19	ASN	0	0.002	0.002	16.646	0.007	0.007	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.019	-0.004	16.275	0.012	0.012	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.786	0.914	14.841	0.164	0.164	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.028	0.000	11.157	0.034	0.034	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.010	-0.015	13.323	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.011	-0.005	11.539	0.037	0.037	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.019	-0.015	13.737	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	26	MET	0	-0.025	0.008	12.552	0.042	0.042	0.000	0.000	0.000	0.000
22	A	27	ILE	0	-0.008	-0.011	15.359	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	28	ASN	0	0.095	0.044	16.003	0.041	0.041	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.028	0.002	18.222	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.000	0.006	20.861	0.009	0.009	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.020	0.000	16.966	0.004	0.004	0.000	0.000	0.000	0.000
27	A	32	GLY	0	-0.012	-0.001	18.715	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.037	-0.020	13.691	0.000	0.000	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.973	0.972	14.222	0.371	0.371	0.000	0.000	0.000	0.000
30	A	35	ILE	0	0.010	0.015	8.684	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.055	-0.031	10.572	0.102	0.102	0.000	0.000	0.000	0.000
32	A	37	TYR	0	-0.016	-0.025	7.027	-0.166	-0.166	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.835	0.914	10.493	0.474	0.474	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.058	0.031	13.111	0.060	0.060	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.010	-0.002	15.066	0.037	0.037	0.000	0.000	0.000	0.000
36	A	41	GLN	0	0.021	0.005	14.567	0.037	0.037	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.892	0.936	18.380	0.111	0.111	0.000	0.000	0.000	0.000
38	A	43	PHE	0	-0.015	-0.006	15.891	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	44	PRO	0	0.070	0.042	21.963	0.003	0.003	0.000	0.000	0.000	0.000
40	A	45	PHE	0	0.051	0.026	24.523	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	46	CYS	0	0.019	0.039	25.953	0.001	0.001	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.029	-0.007	28.620	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.019	-0.005	24.899	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	PHE	0	-0.010	-0.006	28.096	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.824	0.914	30.201	0.068	0.068	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.024	0.015	28.154	0.003	0.003	0.000	0.000	0.000	0.000
47	A	52	MET	0	-0.009	0.002	28.560	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.043	-0.001	31.978	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.044	0.012	34.942	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.015	-0.003	33.052	0.003	0.003	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.033	0.032	35.166	0.002	0.002	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.020	0.006	37.403	0.003	0.003	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.046	-0.031	36.269	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.881	-0.954	37.416	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.030	0.020	39.270	0.003	0.003	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.087	-0.026	41.966	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.050	-0.030	39.380	0.000	0.000	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.041	-0.013	43.882	0.002	0.002	0.000	0.000	0.000	0.000
59	A	64	GLN	0	0.026	-0.003	46.426	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.054	0.029	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	66	ASN	0	-0.039	-0.028	48.001	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.064	0.043	44.634	0.001	0.001	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.019	-0.024	42.640	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	ASN	0	-0.003	-0.010	46.482	0.000	0.000	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.840	0.927	49.575	0.041	0.041	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.000	0.003	49.913	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.048	-0.019	47.715	0.001	0.001	0.000	0.000	0.000	0.000
68	A	73	ASN	0	0.013	-0.003	50.931	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	TYR	0	-0.078	-0.066	48.699	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	HIS	0	0.014	0.002	50.821	0.002	0.002	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.848	-0.931	50.350	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.020	-0.012	49.683	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.861	-0.933	46.736	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.082	-0.009	45.269	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	80	LEU	0	0.033	0.016	40.206	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.012	-0.024	39.880	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	TYR	0	-0.082	-0.063	36.031	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.021	0.007	39.542	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	84	PRO	0	-0.028	0.002	39.540	0.002	0.002	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.021	-0.026	41.588	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	THR	0	0.043	-0.006	43.470	0.002	0.002	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.962	1.007	44.163	0.034	0.034	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.914	0.966	45.693	0.036	0.036	0.000	0.000	0.000	0.000
84	A	89	ASN	0	0.004	-0.013	47.590	0.003	0.003	0.000	0.000	0.000	0.000
85	A	90	LEU	0	0.025	0.028	50.513	0.000	0.000	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.034	-0.019	51.747	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	CYS	0	-0.052	-0.027	53.533	0.001	0.001	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.014	0.020	51.564	0.000	0.000	0.000	0.000	0.000	0.000
89	A	94	MET	0	-0.024	-0.004	44.472	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	THR	0	0.039	0.031	47.911	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.045	0.021	44.116	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.005	-0.003	43.342	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.855	-0.936	42.732	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.012	-0.002	42.945	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	CYS	0	-0.022	0.005	39.231	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.017	0.023	38.314	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.028	0.010	38.314	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.021	-0.032	35.842	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.056	-0.037	32.717	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	105	GLN	0	0.001	-0.006	33.679	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	106	TYR	0	0.038	0.031	35.452	0.002	0.002	0.000	0.000	0.000	0.000
102	A	107	SER	0	0.052	0.051	32.888	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.790	-0.887	35.035	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	109	ASN	0	0.060	0.023	36.036	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.004	-0.009	38.607	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.017	-0.002	40.385	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.003	0.007	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	113	ASN	0	0.047	0.010	39.180	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.006	-0.005	41.449	0.001	0.001	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.003	0.001	39.521	0.000	0.000	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.013	0.001	37.457	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.963	0.976	41.060	0.037	0.037	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.870	-0.916	44.547	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.009	-0.009	39.162	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	GLY	0	-0.019	0.006	43.308	0.000	0.000	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.044	-0.023	42.782	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.035	0.002	37.572	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.007	-0.006	37.934	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.029	0.027	38.931	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.036	0.015	34.221	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.014	-0.009	33.823	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.009	-0.004	34.675	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	128	PHE	0	0.060	0.038	33.219	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.034	0.037	30.669	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.796	0.872	30.596	0.088	0.088	0.000	0.000	0.000	0.000
126	A	131	SER	0	-0.057	-0.030	33.422	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.022	-0.007	30.179	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.001	-0.010	30.117	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.818	-0.887	26.955	-0.148	-0.148	0.000	0.000	0.000	0.000
130	A	135	GLN	0	0.014	-0.011	27.557	0.012	0.012	0.000	0.000	0.000	0.000
131	A	136	MET	0	-0.057	-0.022	22.654	0.006	0.006	0.000	0.000	0.000	0.000
132	A	137	PHE	0	0.005	0.013	26.443	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.821	0.915	28.302	0.084	0.084	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.000	0.009	30.745	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.794	-0.901	32.565	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.784	0.874	31.870	0.067	0.067	0.000	0.000	0.000	0.000
137	A	142	TRP	0	0.020	0.009	36.304	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.816	-0.909	34.243	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.019	-0.004	36.228	0.003	0.003	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.854	-0.942	35.095	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.105	-0.034	31.564	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.060	-0.052	30.219	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	148	THR	0	0.035	0.027	30.344	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.037	-0.021	25.910	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	LEU	0	0.018	0.021	26.494	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	PRO	0	0.034	0.011	23.914	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.070	-0.049	22.488	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.772	-0.862	24.806	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	154	PRO	0	-0.043	-0.022	27.073	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	155	ARG	1	0.841	0.924	28.132	0.052	0.052	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.721	-0.851	29.360	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.017	-0.007	24.823	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	158	THR	0	0.030	0.003	23.307	0.002	0.002	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.004	0.006	19.466	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.014	0.016	16.405	0.009	0.009	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.028	0.000	17.239	0.003	0.003	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.045	-0.005	18.810	0.009	0.009	0.000	0.000	0.000	0.000
158	A	163	MET	0	0.035	0.024	22.145	0.013	0.013	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.044	0.010	19.536	0.010	0.010	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.010	-0.011	21.525	0.009	0.009	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.024	-0.037	23.218	0.013	0.013	0.000	0.000	0.000	0.000
162	A	167	MET	0	-0.005	0.004	24.226	0.006	0.006	0.000	0.000	0.000	0.000
163	A	168	ASN	0	0.010	0.012	23.040	0.012	0.012	0.000	0.000	0.000	0.000
164	A	169	LYS	1	0.939	0.969	25.159	0.128	0.128	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.025	-0.001	28.244	0.008	0.008	0.000	0.000	0.000	0.000
166	A	171	VAL	0	-0.002	-0.008	27.461	0.007	0.007	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.045	-0.029	24.186	0.005	0.005	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.050	-0.011	28.260	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.930	-0.968	29.457	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.041	-0.020	32.044	0.004	0.004	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.006	0.014	33.736	0.005	0.005	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.980	0.992	35.858	0.059	0.059	0.000	0.000	0.000	0.000
173	A	178	PRO	0	0.000	-0.010	36.479	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.018	0.024	37.232	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	GLN	0	0.034	0.016	37.927	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.928	0.975	31.583	0.096	0.096	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.040	-0.022	33.876	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	183	GLN	0	0.027	0.010	35.530	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.008	-0.003	31.842	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	ALA	0	0.016	0.004	31.064	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.035	-0.029	32.015	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.045	0.008	34.474	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.010	-0.006	28.540	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.902	0.952	30.042	0.074	0.074	0.000	0.000	0.000	0.000
185	A	190	GLY	0	-0.013	0.001	31.242	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	ASN	0	-0.030	-0.025	28.987	0.010	0.010	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.014	0.003	31.810	0.001	0.001	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.079	-0.012	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	GLY	0	0.057	0.017	27.386	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	195	ASP	-1	-0.916	-0.944	26.234	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.067	-0.039	25.524	0.001	0.001	0.000	0.000	0.000	0.000
192	A	197	THR	0	-0.094	-0.084	22.256	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.008	-0.001	19.184	0.002	0.002	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.857	0.921	20.776	0.083	0.083	0.000	0.000	0.000	0.000
195	A	200	ALA	0	0.003	0.018	22.174	0.006	0.006	0.000	0.000	0.000	0.000
196	A	201	GLY	0	-0.034	-0.010	18.196	0.007	0.007	0.000	0.000	0.000	0.000
197	A	202	ALA	0	-0.007	-0.004	17.682	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	203	PRO	0	-0.015	-0.018	18.225	0.011	0.011	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.041	0.012	21.233	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.892	-0.919	24.749	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	206	TRP	0	-0.011	0.004	17.644	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	207	ILE	0	-0.002	0.018	24.811	0.004	0.004	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.012	-0.006	23.131	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	GLY	0	-0.005	-0.007	25.842	0.010	0.010	0.000	0.000	0.000	0.000
205	A	210	ASP	-1	-0.856	-0.919	25.303	-0.107	-0.107	0.000	0.000	0.000	0.000
206	A	211	LYS	1	0.857	0.941	26.522	0.093	0.093	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.023	-0.004	25.813	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	213	GLY	0	-0.039	-0.038	26.092	0.004	0.004	0.000	0.000	0.000	0.000
209	A	214	SER	0	-0.063	-0.037	25.970	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.027	0.007	27.207	0.003	0.003	0.000	0.000	0.000	0.000
211	A	216	ASP	-1	-0.873	-0.913	27.931	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	217	TYR	0	-0.035	-0.018	24.486	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.027	0.030	23.926	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.032	-0.021	22.979	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	220	THR	0	-0.074	-0.047	21.436	0.016	0.016	0.000	0.000	0.000	0.000
216	A	221	ASN	0	-0.034	-0.035	21.162	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.738	-0.878	21.535	-0.107	-0.107	0.000	0.000	0.000	0.000
218	A	223	ILE	0	-0.046	-0.008	21.324	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	224	ALA	0	0.044	0.015	21.779	0.016	0.016	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.006	-0.004	22.261	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.014	-0.015	19.369	0.011	0.011	0.000	0.000	0.000	0.000
222	A	227	TRP	0	-0.009	-0.017	22.709	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	228	PRO	0	0.006	0.000	20.857	0.010	0.010	0.000	0.000	0.000	0.000
224	A	229	THR	0	0.024	-0.009	23.154	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.837	0.919	22.523	0.094	0.094	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.058	0.030	21.559	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	ALA	0	-0.014	0.007	21.153	0.008	0.008	0.000	0.000	0.000	0.000
228	A	233	PRO	0	0.009	-0.007	21.305	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	234	ILE	0	-0.021	-0.001	17.065	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	235	VAL	0	-0.025	0.000	19.547	0.017	0.017	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.003	0.002	15.317	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	237	VAL	0	-0.019	-0.002	17.988	0.026	0.026	0.000	0.000	0.000	0.000
233	A	238	VAL	0	0.018	-0.001	15.725	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	239	TYR	0	-0.013	-0.017	17.402	0.032	0.032	0.000	0.000	0.000	0.000
235	A	240	PHE	0	0.023	0.006	15.785	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.034	-0.012	18.622	0.024	0.024	0.000	0.000	0.000	0.000
237	A	242	GLN	0	-0.003	-0.012	19.192	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.928	0.963	16.132	0.082	0.082	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.946	-0.963	22.780	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.973	0.975	26.020	0.030	0.030	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.882	-0.936	28.661	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.005	0.015	24.706	0.003	0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.963	0.975	25.068	0.032	0.032	0.000	0.000	0.000	0.000
244	A	249	PRO	0	0.017	0.000	24.650	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.805	0.874	18.888	0.074	0.074	0.000	0.000	0.000	0.000
246	A	251	ARG	1	1.014	0.994	20.592	0.063	0.063	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.715	-0.823	19.927	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.009	0.017	15.217	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	254	LEU	0	0.007	0.006	16.002	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.036	0.058	17.459	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	256	SER	0	-0.024	-0.024	14.246	0.009	0.009	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.009	-0.013	12.478	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	258	THR	0	-0.030	-0.038	12.780	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	259	GLN	0	0.044	0.029	13.827	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.049	-0.021	8.104	0.016	0.016	0.000	0.000	0.000	0.000
256	A	261	ILE	0	-0.042	-0.033	9.195	0.061	0.061	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.033	-0.023	10.545	0.005	0.005	0.000	0.000	0.000	0.000
258	A	263	SER	0	-0.008	0.011	9.386	0.017	0.017	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.088	-0.045	4.068	-0.580	-0.426	-0.001	-0.023	-0.130	0.000
260	A	265	ILE	0	-0.054	-0.009	8.858	-0.095	-0.095	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)