FMO DATABASE

FMODB ID: 4JYZN

Calculation Name: 3DXQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DXQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q98BZ3

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	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4244590.737843
FMO2-HF: Nuclear repulsion	4126672.859032
FMO2-HF: Total energy	-117917.878811
FMO2-MP2: Total energy	-118254.082219

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-19.157	-13.1	5.844	-5.64	-6.26	-0.029

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.008

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	3	THR	0	0.013	0.006	3.023	-5.206	-2.011	0.206	-1.608	-1.793	0.012
4	A	4	ASP	-1	-0.876	-0.940	2.174	-12.381	-9.979	5.633	-3.914	-4.121	-0.041
5	A	5	GLU	-1	-0.852	-0.939	3.733	0.035	0.495	0.005	-0.118	-0.346	0.000
6	A	6	ALA	0	0.013	0.005	6.229	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.886	0.936	6.885	-0.897	-0.897	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.005	0.015	7.984	-0.113	-0.113	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.877	0.939	9.739	-0.179	-0.179	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.046	-0.020	11.136	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.035	0.001	13.411	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.004	0.008	15.406	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.007	-0.001	15.940	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.090	0.036	18.549	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.040	-0.023	20.936	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.030	-0.016	15.442	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.013	0.008	16.348	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.008	-0.007	15.963	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.000	-0.013	12.999	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.045	-0.044	13.137	0.053	0.053	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.028	0.033	13.462	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.013	-0.009	11.605	0.080	0.080	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.005	0.016	8.255	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.936	-0.953	9.906	0.834	0.834	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.893	0.960	7.810	-0.697	-0.697	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.023	11.540	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.034	-0.027	14.225	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.127	0.071	14.861	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.053	-0.022	12.642	0.039	0.039	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.045	-0.051	12.399	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.045	0.029	14.424	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.041	-0.010	7.896	0.068	0.068	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.019	0.010	11.758	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.006	-0.004	7.883	0.111	0.111	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.927	0.967	12.856	-0.466	-0.466	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.009	-0.006	13.834	0.093	0.093	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.019	0.015	15.246	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.919	-0.957	18.365	0.241	0.241	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.034	-0.012	18.885	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.056	-0.029	17.036	0.050	0.050	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.020	0.019	11.889	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.950	0.966	14.819	-0.153	-0.153	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.029	-0.027	11.192	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.026	0.007	13.787	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.022	0.021	11.765	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.824	0.902	10.643	0.176	0.176	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.049	0.023	12.749	0.028	0.028	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.047	-0.038	11.210	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLH	0	0.036	-0.016	14.163	0.043	0.043	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.868	-0.908	16.583	-0.128	-0.128	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.001	0.014	16.582	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.011	0.055	19.610	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.028	-0.024	21.612	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.930	0.941	16.858	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.003	0.008	23.039	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.023	-0.017	26.547	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.839	-0.913	21.546	0.091	0.091	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.026	-0.003	25.526	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.038	-0.022	26.671	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.048	0.025	28.391	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.050	0.020	26.109	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.910	0.958	27.417	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.841	-0.911	30.606	0.047	0.047	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.034	0.011	30.015	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.041	-0.024	29.643	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.931	0.970	31.591	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.027	0.003	34.936	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.014	-0.005	34.180	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.006	0.008	31.192	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.015	0.007	27.638	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.049	-0.016	24.844	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.866	-0.950	27.424	0.108	0.108	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	-0.005	24.756	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.074	-0.039	23.470	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.006	-0.005	20.521	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.010	-0.012	22.384	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.821	-0.897	19.118	0.072	0.072	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.039	-0.021	21.911	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.024	0.001	20.726	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.059	-0.043	16.424	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.019	0.013	17.594	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.039	-0.017	15.289	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.007	0.005	18.007	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.019	0.007	18.210	0.038	0.038	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.033	0.014	20.178	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.924	0.974	21.354	-0.126	-0.126	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.007	-0.015	20.350	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.004	-0.001	22.385	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.004	-0.002	24.351	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.015	-0.008	25.291	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.010	0.012	25.221	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.071	-0.041	23.919	0.029	0.029	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.064	0.052	20.679	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.056	-0.017	23.463	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.040	-0.011	24.169	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.086	0.025	25.749	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.986	-0.977	27.084	0.090	0.090	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.905	0.936	23.817	-0.162	-0.162	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.058	0.017	28.826	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.841	0.943	31.900	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.025	-0.002	30.686	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.826	0.914	29.152	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.036	0.046	33.723	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.062	0.020	37.139	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.007	-0.024	32.667	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.009	-0.003	34.595	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.034	0.017	35.981	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.834	0.933	33.533	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.017	-0.004	33.092	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.013	0.011	34.345	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.915	-0.980	37.765	0.057	0.057	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.034	-0.007	33.275	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.047	0.009	32.146	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.910	0.971	36.210	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.835	0.931	36.162	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	-0.006	32.959	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.024	0.022	35.778	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.015	0.008	39.210	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.072	-0.041	38.128	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.013	-0.017	40.372	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.044	-0.016	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.019	-0.008	37.203	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.055	-0.033	32.523	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.000	0.006	32.483	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.007	-0.005	29.882	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.925	0.985	34.455	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.010	0.000	30.500	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.910	-0.973	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.019	0.011	34.399	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.038	-0.025	35.234	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.027	0.041	35.738	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.029	-0.001	30.612	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.001	0.009	32.639	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.866	-0.941	34.738	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.996	-0.983	32.340	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.037	-0.003	27.551	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.026	-0.012	32.034	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.913	0.958	35.257	0.024	0.024	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.045	0.025	29.360	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.028	0.018	31.985	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.031	-0.012	33.323	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.005	0.020	34.581	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.826	0.914	28.739	0.064	0.064	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.043	-0.015	31.416	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.070	0.035	28.424	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.039	-0.020	31.764	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.011	-0.009	32.128	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.029	0.017	32.854	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.014	0.000	35.500	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.044	0.013	39.165	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.002	0.006	34.010	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.064	0.005	38.499	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.892	-0.929	41.418	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.039	0.027	37.674	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.010	0.005	37.868	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.845	0.930	40.438	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.883	-0.964	43.423	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.003	0.001	40.140	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.007	0.014	42.142	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.006	-0.002	44.657	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.009	-0.005	41.813	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.880	0.944	41.201	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.066	-0.033	43.993	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.034	-0.024	46.889	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.011	-0.012	41.558	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.019	-0.005	45.873	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.076	-0.025	47.675	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.027	-0.013	49.552	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.007	-0.002	48.671	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.011	0.006	43.395	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.039	-0.016	44.119	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.007	-0.017	40.363	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.012	0.003	39.546	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.037	0.018	35.722	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.088	-0.031	34.361	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.024	-0.012	25.865	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.103	-0.064	29.227	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.842	-0.895	24.193	0.027	0.027	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.007	0.013	26.207	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.082	0.036	21.911	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.035	-0.011	25.346	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.920	-0.972	18.792	0.142	0.142	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.007	0.013	22.336	0.033	0.033	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.042	-0.018	23.951	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.040	-0.026	22.586	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.706	-0.884	26.403	0.094	0.094	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.001	0.011	28.757	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.005	-0.011	30.724	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.944	-0.981	33.724	0.079	0.079	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.799	0.883	32.882	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.022	0.040	30.674	0.012	0.012	0.000	0.000	0.000	0.000
192	A	192	TRP	0	-0.043	-0.021	27.934	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.005	0.007	27.291	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.045	-0.033	21.849	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.812	-0.904	20.092	0.117	0.117	0.000	0.000	0.000	0.000
196	A	196	TRP	0	0.008	-0.003	23.057	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.771	-0.887	20.364	0.033	0.033	0.000	0.000	0.000	0.000
198	A	198	TYR	0	0.038	0.007	22.145	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.042	-0.013	26.872	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.016	0.003	29.856	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.030	0.006	33.222	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.049	0.005	34.455	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.646	-0.757	37.734	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.050	0.018	38.431	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.050	-0.035	38.038	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	TRP	0	-0.022	-0.011	31.298	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.711	-0.855	33.206	0.041	0.041	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.049	-0.028	33.803	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.003	-0.010	35.717	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.832	-0.937	29.682	0.027	0.027	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.044	0.029	30.019	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.060	-0.048	31.648	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.031	-0.010	31.150	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.868	-0.927	26.356	0.026	0.026	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.048	-0.040	28.367	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.862	0.924	28.107	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.016	0.002	32.031	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.012	-0.005	35.474	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.075	0.009	38.774	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.005	-0.003	41.511	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.047	0.035	34.197	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.754	-0.852	38.228	0.033	0.033	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.877	-0.935	40.158	0.027	0.027	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.904	-0.956	39.212	0.055	0.055	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.007	0.000	35.955	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.010	-0.016	39.492	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.933	0.979	42.322	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.005	0.008	40.479	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.094	-0.083	39.307	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.007	-0.012	41.765	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.060	-0.015	45.376	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.024	-0.024	47.173	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-1.004	-0.995	47.712	0.025	0.025	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.041	0.032	45.743	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.963	0.974	47.822	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.008	-0.020	48.891	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.048	0.033	49.286	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.896	-0.941	45.845	0.023	0.023	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.908	0.941	44.646	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.029	0.009	44.225	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.868	0.920	42.898	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.004	0.017	38.942	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.024	-0.017	39.529	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.016	0.010	40.238	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.061	-0.106	36.753	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.891	0.947	35.701	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.012	0.003	35.359	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.037	-0.033	35.922	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	CYS	0	-0.023	0.004	31.423	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.706	-0.853	31.239	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.041	-0.004	31.410	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.009	0.005	29.618	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.045	0.019	23.669	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.052	-0.034	27.402	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.041	-0.029	28.799	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	TRP	0	0.052	0.033	20.179	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.031	0.007	24.179	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.027	-0.032	24.898	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.065	-0.020	24.806	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.030	-0.006	20.740	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.020	-0.017	21.951	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.040	-0.024	24.037	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.058	-0.022	21.806	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.928	-0.945	20.039	-0.165	-0.165	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.000	0.001	15.845	-0.062	-0.062	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.005	-0.014	13.873	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.093	-0.044	13.171	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.942	-0.971	14.702	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.876	-0.932	17.479	-0.095	-0.095	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.077	0.016	18.130	0.023	0.023	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.749	0.854	22.914	0.068	0.068	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.037	0.046	24.225	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.029	0.004	22.855	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.012	-0.003	25.247	0.009	0.009	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.807	-0.884	27.842	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.044	-0.019	28.926	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.801	0.895	26.363	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.042	0.028	30.703	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.008	0.009	33.390	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.821	0.910	29.438	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	CYS	0	0.032	0.020	34.903	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.830	0.891	36.573	0.013	0.013	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.001	0.002	38.535	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.031	-0.010	38.646	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.048	-0.031	40.229	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.852	-0.893	42.661	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.088	-0.032	43.647	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.004	-0.007	46.320	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.917	-0.980	46.839	0.009	0.009	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.033	0.036	41.951	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.019	0.008	46.452	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.984	0.982	49.438	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	HIS	0	0.018	0.010	45.890	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.008	0.015	45.652	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.045	-0.031	48.247	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.010	-0.004	50.147	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.026	-0.006	45.944	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.955	49.246	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	MET	0	-0.046	-0.020	51.647	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.021	0.012	52.292	0.000	0.000	0.000	0.000	0.000	0.000

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