FMO DATABASE

FMODB ID: 1NR1Z

Calculation Name: 3EGO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EGO

Chain ID: A

ChEMBL ID:

UniProt ID: O34661

Base Structure: X-ray

Registration Date: 2023-09-24

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4148967.325655
FMO2-HF: Nuclear repulsion	4035500.457384
FMO2-HF: Total energy	-113466.868271
FMO2-MP2: Total energy	-113800.159163

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-34.696	-37.559	25.286	-11.808	-10.614	-0.065

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.048

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	2	LYS	1	0.948	0.970	3.206	4.776	7.535	0.330	-1.615	-1.474	0.006
4	A	3	ILE	0	-0.004	-0.007	5.670	0.383	0.383	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.031	0.012	8.224	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.030	-0.016	11.285	0.106	0.106	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.032	0.010	13.826	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.043	0.009	17.289	0.048	0.048	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.038	0.019	18.101	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.004	0.000	19.697	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.002	-0.017	20.525	0.001	0.001	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.078	0.038	18.953	0.018	0.018	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.056	0.041	16.974	0.028	0.028	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.006	-0.007	15.623	0.021	0.021	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.003	0.014	15.777	0.033	0.033	0.000	0.000	0.000	0.000
16	A	15	CYS	0	-0.040	-0.031	13.863	0.057	0.057	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.015	0.010	11.418	0.107	0.107	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.038	0.018	10.831	0.124	0.124	0.000	0.000	0.000	0.000
19	A	18	TYR	0	0.003	-0.013	11.413	0.129	0.129	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.011	-0.005	8.508	0.127	0.127	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.029	-0.028	6.772	0.638	0.638	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.072	-0.031	6.871	0.218	0.218	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.062	-0.028	5.738	-0.246	-0.246	0.000	0.000	0.000	0.000
24	A	23	HIS	0	-0.020	-0.007	2.498	-1.169	0.415	1.593	-1.254	-1.923	0.007
25	A	24	ASP	-1	-0.824	-0.883	1.669	-37.223	-44.542	23.350	-8.909	-7.122	-0.078
26	A	25	VAL	0	-0.033	-0.009	3.624	-0.140	-0.027	0.013	-0.030	-0.095	0.000
27	A	26	THR	0	-0.034	-0.020	7.415	-0.319	-0.319	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.010	-0.008	10.466	0.101	0.101	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.021	0.022	13.918	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.056	-0.034	16.460	0.073	0.073	0.000	0.000	0.000	0.000
31	A	30	ARG	1	1.019	0.987	19.728	0.127	0.127	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.707	0.809	23.101	0.108	0.108	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.104	0.041	22.130	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.852	-0.908	22.252	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.053	-0.040	19.896	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.010	0.003	18.070	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.016	-0.014	17.854	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.041	0.029	19.651	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	ILE	0	0.005	-0.002	14.438	0.024	0.024	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.046	-0.007	12.256	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.041	-0.029	15.777	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.936	-0.955	18.569	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.026	0.021	14.826	0.042	0.042	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.047	-0.033	13.421	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.888	0.938	16.368	0.012	0.012	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.004	0.004	17.134	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	46	TYR	0	-0.071	-0.046	19.487	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.872	0.916	19.157	-0.293	-0.293	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.027	0.019	23.754	0.005	0.005	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.037	-0.020	27.233	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.916	-0.947	22.795	0.229	0.229	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.889	-0.950	22.186	0.078	0.078	0.000	0.000	0.000	0.000
53	A	52	PHE	0	-0.060	-0.017	16.926	0.016	0.016	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.849	0.893	15.575	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.005	0.012	11.437	0.052	0.052	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.838	-0.897	11.216	-0.094	-0.094	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.032	-0.017	9.540	0.064	0.064	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.000	0.010	9.198	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.020	-0.015	11.253	0.118	0.118	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.762	-0.853	14.333	-0.625	-0.625	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.094	-0.050	16.664	0.050	0.050	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.076	-0.044	18.473	0.058	0.058	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.000	0.000	15.237	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.014	-0.016	15.636	0.092	0.092	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.059	-0.034	11.129	-0.179	-0.179	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.890	-0.933	12.108	-0.685	-0.685	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.084	-0.047	8.799	-0.291	-0.291	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.781	-0.871	6.829	-2.219	-2.219	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.036	-0.013	9.877	0.261	0.261	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.022	0.011	11.149	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.038	0.026	12.642	0.060	0.060	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.001	0.006	15.327	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.025	-0.028	17.610	0.035	0.035	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.082	-0.022	20.443	0.010	0.010	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.922	0.950	23.267	0.032	0.032	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.113	0.041	26.968	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	HIS	0	0.015	0.008	28.951	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.055	-0.030	24.601	0.005	0.005	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.002	0.010	24.212	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	79	GLN	0	0.039	0.016	26.192	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.005	0.000	26.026	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.013	-0.010	20.962	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.050	0.019	22.967	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	83	SER	0	0.004	0.011	25.068	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.049	-0.024	21.188	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.043	-0.013	18.756	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.843	-0.896	21.693	-0.203	-0.203	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.761	0.864	23.080	0.234	0.234	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.004	0.016	16.783	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.032	0.024	17.486	0.051	0.051	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.912	0.960	17.857	0.360	0.360	0.000	0.000	0.000	0.000
92	A	91	THR	0	0.007	-0.025	13.220	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.012	0.021	12.563	0.116	0.116	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.015	0.006	15.050	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.011	0.005	15.621	0.033	0.033	0.000	0.000	0.000	0.000
96	A	95	PHE	0	-0.006	-0.018	17.814	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.012	-0.015	17.264	0.021	0.021	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.079	-0.044	21.433	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	ASN	0	0.016	0.013	24.616	0.018	0.018	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.035	-0.027	27.673	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	100	MET	0	-0.002	-0.006	29.229	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	GLY	0	-0.006	0.007	31.131	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	HIS	0	0.049	0.024	25.343	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	103	ILE	0	-0.030	-0.006	27.702	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	HIS	0	-0.105	-0.078	30.102	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.866	-0.936	29.095	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.053	-0.032	24.590	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.893	0.958	28.476	0.034	0.034	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.943	-0.945	31.507	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	109	TRP	0	0.006	-0.008	22.444	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	110	HIS	0	-0.008	-0.001	28.470	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.010	-0.005	24.057	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	112	GLY	0	-0.015	-0.008	23.289	0.012	0.012	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.016	-0.019	18.980	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.037	-0.007	18.157	0.022	0.022	0.000	0.000	0.000	0.000
116	A	115	ILE	0	0.016	0.007	19.132	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	116	TYR	0	0.033	-0.009	17.284	0.014	0.014	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.010	0.003	20.635	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.066	0.015	21.368	0.017	0.017	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.067	-0.018	22.397	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	120	VAL	0	0.009	-0.009	20.205	0.021	0.021	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.856	-0.928	22.745	0.102	0.102	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.018	0.044	18.874	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.033	-0.003	23.621	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.026	-0.005	22.059	0.015	0.015	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.055	-0.025	24.012	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	126	ARG	1	0.849	0.930	22.646	0.053	0.053	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.808	0.895	24.330	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.016	0.004	24.218	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.733	-0.843	22.594	-0.088	-0.088	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.006	0.015	19.274	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.007	0.024	19.352	0.024	0.024	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.027	-0.020	18.619	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.830	-0.901	21.672	0.111	0.111	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.012	0.003	19.968	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.029	-0.030	22.822	0.006	0.006	0.000	0.000	0.000	0.000
137	A	136	GLY	0	-0.010	-0.002	25.146	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.002	0.011	22.465	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.033	0.013	23.072	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.005	-0.007	20.516	0.025	0.025	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.026	-0.003	16.549	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.820	0.909	19.873	-0.099	-0.099	0.000	0.000	0.000	0.000
143	A	142	TRP	0	0.005	-0.004	16.886	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.012	-0.009	20.911	0.010	0.010	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.003	-0.004	21.853	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.060	-0.044	22.727	0.009	0.009	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.928	-0.963	24.940	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.930	-0.962	26.393	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.069	-0.013	20.813	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.867	-0.951	18.655	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.005	-0.001	18.746	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.838	-0.916	17.151	0.093	0.093	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.870	0.947	14.908	0.270	0.270	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.044	-0.022	12.565	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.054	-0.031	12.384	0.100	0.100	0.000	0.000	0.000	0.000
156	A	155	ILE	0	0.006	-0.002	7.254	0.078	0.078	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.024	-0.005	7.074	0.191	0.191	0.000	0.000	0.000	0.000
158	A	157	PHE	0	-0.025	-0.027	8.559	0.224	0.224	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.020	0.013	9.937	0.043	0.043	0.000	0.000	0.000	0.000
160	A	159	HIS	0	-0.041	-0.024	8.971	-0.091	-0.091	0.000	0.000	0.000	0.000
161	A	160	ASN	0	0.004	-0.001	9.976	0.171	0.171	0.000	0.000	0.000	0.000
162	A	161	HIS	0	0.067	0.043	12.412	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.011	0.004	14.512	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.847	-0.911	17.899	0.258	0.258	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.083	-0.060	13.461	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	165	PRO	0	0.037	0.037	15.768	0.042	0.042	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.003	-0.013	13.335	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	167	TYR	0	-0.044	-0.019	17.350	0.014	0.014	0.000	0.000	0.000	0.000
169	A	168	TYR	0	0.008	0.010	19.328	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.890	-0.957	20.900	0.100	0.100	0.000	0.000	0.000	0.000
171	A	170	THR	0	0.010	0.003	24.401	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.888	-0.931	26.400	0.011	0.011	0.000	0.000	0.000	0.000
173	A	172	TRP	0	0.127	0.044	26.146	0.005	0.005	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.037	-0.026	27.471	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.837	0.900	31.060	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	175	LEU	0	-0.030	-0.002	24.195	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.014	-0.002	25.817	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.004	-0.020	29.501	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.029	0.031	32.182	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.855	0.930	27.093	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.006	0.002	31.740	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	ILE	0	-0.001	0.005	33.695	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	182	VAL	0	0.024	0.007	34.483	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ASN	0	-0.008	-0.004	31.780	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	ALA	0	0.021	0.003	35.382	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	185	CYS	0	-0.047	-0.012	38.192	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	ILE	0	0.040	0.014	37.178	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.037	-0.020	34.187	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	PRO	0	0.087	0.033	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	189	LEU	0	0.016	0.015	41.204	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.003	0.001	40.413	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.045	-0.017	40.276	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.013	0.002	42.251	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.079	-0.034	45.871	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.031	-0.020	44.331	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.028	0.020	44.737	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.839	0.907	41.836	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	197	ASN	0	0.058	-0.007	37.037	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.006	0.007	41.578	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.880	-0.948	44.024	0.015	0.015	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.029	-0.015	42.507	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.049	-0.017	43.293	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	THR	0	0.007	-0.005	47.229	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.029	0.004	50.017	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.031	0.003	51.465	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.013	0.000	53.045	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	TYR	0	0.027	0.014	48.534	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.040	0.048	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.011	-0.015	48.926	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.007	-0.014	47.914	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	MET	0	0.015	0.002	43.457	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.944	0.988	45.892	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.015	-0.010	47.732	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.006	0.000	43.180	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.024	-0.012	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.024	-0.019	44.131	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.736	-0.838	45.813	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.009	-0.002	40.488	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	CYS	0	-0.082	-0.048	41.437	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.958	0.969	42.268	0.004	0.004	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.039	-0.009	40.563	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	LEU	0	0.000	-0.001	36.546	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.886	0.972	38.777	0.010	0.010	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.002	0.000	37.106	0.002	0.002	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.787	-0.874	35.951	0.027	0.027	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.028	-0.015	39.674	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.798	-0.895	41.092	0.015	0.015	0.000	0.000	0.000	0.000
228	A	227	GLU	-1	-0.934	-0.969	43.475	0.025	0.025	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.986	0.997	36.283	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	229	ALA	0	-0.034	-0.020	39.092	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	TRP	0	0.043	0.012	40.077	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.910	-0.943	42.123	0.038	0.038	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.890	0.939	31.953	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.017	0.013	38.738	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	GLN	0	0.004	-0.012	39.862	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.020	0.003	38.846	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.034	-0.020	34.702	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	CYS	0	-0.036	-0.006	37.452	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.008	-0.001	40.066	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	GLN	0	-0.052	-0.035	35.050	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.032	-0.005	34.673	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.950	0.975	37.442	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.822	-0.905	39.784	0.030	0.030	0.000	0.000	0.000	0.000
244	A	243	ASN	0	-0.053	-0.026	35.376	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	ARG	1	1.000	1.000	37.656	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.014	0.004	36.008	0.001	0.001	0.000	0.000	0.000	0.000
247	A	246	SER	0	0.054	-0.001	32.113	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	247	MET	0	0.012	0.022	34.134	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.005	0.024	36.691	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	249	VAL	0	-0.049	-0.029	34.582	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.900	-0.956	33.652	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	251	VAL	0	0.027	0.008	36.572	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.037	-0.020	40.303	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	253	GLY	0	-0.016	-0.002	38.051	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.015	0.022	38.998	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.798	0.900	34.093	0.030	0.030	0.000	0.000	0.000	0.000
257	A	256	GLN	0	-0.001	0.009	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	257	THR	0	0.001	-0.019	34.498	0.003	0.003	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.852	-0.930	29.611	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	259	ALA	0	0.050	0.025	33.744	0.003	0.003	0.000	0.000	0.000	0.000
261	A	260	ASP	-1	-0.820	-0.881	35.066	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.012	0.014	31.136	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	ILE	0	-0.028	-0.017	32.132	0.004	0.004	0.000	0.000	0.000	0.000
264	A	263	ILE	0	-0.004	-0.011	35.047	0.002	0.002	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.070	0.029	37.926	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	TYR	0	-0.003	-0.004	34.089	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.034	0.007	36.977	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.008	0.006	39.604	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.942	0.979	35.634	0.050	0.050	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.836	-0.927	37.539	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.018	-0.010	41.019	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	SER	0	-0.006	0.009	44.312	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.009	-0.003	40.323	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.069	-0.039	42.074	0.003	0.003	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.023	0.001	46.247	0.002	0.002	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.090	-0.040	45.083	0.002	0.002	0.000	0.000	0.000	0.000
277	A	276	ASP	-1	-0.892	-0.938	48.573	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	277	ALA	0	-0.013	-0.029	45.568	0.002	0.002	0.000	0.000	0.000	0.000
279	A	278	VAL	0	0.039	0.028	47.583	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	279	HIS	1	0.794	0.875	47.936	0.001	0.001	0.000	0.000	0.000	0.000
281	A	280	LEU	0	0.017	-0.008	41.853	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.873	-0.938	44.725	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	282	PHE	0	-0.027	-0.008	46.762	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	LEU	0	-0.044	-0.018	43.935	0.000	0.000	0.000	0.000	0.000	0.000
285	A	284	TYR	0	-0.015	-0.025	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.029	0.015	43.572	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.046	-0.035	46.443	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	ILE	0	-0.025	-0.020	39.999	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.792	0.869	38.251	0.038	0.038	0.000	0.000	0.000	0.000
290	A	289	ALA	0	-0.047	-0.011	43.041	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.063	-0.025	43.354	0.000	0.000	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.818	-0.862	38.377	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)