FMO DATABASE

FMODB ID: YZ2M2

Calculation Name: 5DUD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DUD

Chain ID: A

ChEMBL ID:

UniProt ID: P0AAV4

Base Structure: X-ray

Registration Date: 2023-09-20

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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4370518.981785
FMO2-HF: Nuclear repulsion	4250675.027276
FMO2-HF: Total energy	-119843.954509
FMO2-MP2: Total energy	-120188.511608

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.
-9.259	-0.514	8.061	-5.529	-11.281	-0.008

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 : 0.009 / q_NPA : 0.000

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	LYS	1	0.873	0.929	3.897	0.767	2.047	-0.015	-0.583	-0.683	0.001
4	A	4	ILE	0	0.026	0.011	5.684	0.145	0.145	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.083	-0.033	9.113	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.862	0.924	12.362	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.047	0.016	13.512	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.020	0.025	14.646	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.030	-0.012	18.406	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.012	-0.019	20.097	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.008	0.002	14.051	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.002	0.008	15.162	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.036	11.337	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.021	-0.019	14.153	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.708	-0.811	15.572	0.344	0.344	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.052	0.016	17.492	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.048	-0.018	20.655	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.825	0.902	19.392	-0.277	-0.277	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.021	-0.022	23.609	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.026	0.014	26.802	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.019	0.016	25.376	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.948	0.964	29.495	-0.110	-0.110	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.013	-0.019	32.311	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.024	-0.016	32.104	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.041	-0.009	32.984	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.010	0.004	26.553	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.029	-0.022	27.401	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.038	0.030	25.357	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.016	0.000	22.644	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.088	0.055	20.429	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.020	-0.010	19.619	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	-0.016	21.387	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.899	23.343	0.089	0.089	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.012	0.007	21.300	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.008	-0.019	22.529	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.029	0.031	21.513	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.009	0.023	16.659	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.881	0.947	17.951	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.019	0.014	19.747	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.016	-0.003	15.930	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.003	-0.028	14.098	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.002	0.000	15.936	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.053	-0.009	17.611	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.067	-0.022	12.326	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.008	0.009	14.159	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.068	-0.026	11.163	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.764	-0.893	14.938	0.138	0.138	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.018	0.005	16.917	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.057	-0.038	18.810	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.015	0.019	13.257	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.005	-0.007	11.384	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.002	0.001	11.481	0.071	0.071	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.005	0.003	9.988	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.766	-0.859	13.484	0.132	0.132	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.003	-0.003	15.222	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.019	-0.009	18.361	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.032	-0.037	21.778	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.039	0.015	19.944	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.118	-0.058	19.557	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.063	0.047	12.695	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.002	0.005	13.123	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.007	0.007	8.779	0.032	0.032	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.749	-0.839	8.153	-0.291	-0.291	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.029	0.016	5.592	-0.515	-0.515	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.780	-0.852	2.502	-3.848	-0.617	1.419	-1.956	-2.694	-0.015
66	A	66	THR	0	0.001	0.000	2.368	-1.301	-0.084	2.138	-0.768	-2.588	-0.001
67	A	67	ASP	-1	-0.877	-0.937	4.281	-0.784	-0.671	0.007	-0.045	-0.075	0.000
68	A	68	GLY	0	-0.053	-0.037	7.435	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.005	0.001	9.016	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.002	-0.026	10.012	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.046	0.032	11.888	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.009	0.007	14.668	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.012	-0.027	17.270	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.009	0.007	20.191	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.016	-0.008	22.692	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.037	0.015	22.754	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.047	-0.018	21.104	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.876	-0.929	23.063	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.005	0.009	17.790	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.936	0.974	19.125	0.032	0.032	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	0.002	12.720	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.761	-0.866	14.851	-0.150	-0.150	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.890	-0.938	17.502	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.061	-0.039	19.706	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.038	-0.022	20.189	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.001	0.011	16.751	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.019	-0.004	20.089	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.051	-0.027	20.289	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.012	-0.010	20.371	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.023	-0.001	19.602	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.811	0.917	15.676	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.005	0.003	15.039	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.018	0.010	13.375	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.065	-0.025	6.063	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.958	0.984	10.068	0.124	0.124	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.003	0.010	7.580	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.025	-0.026	8.333	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.037	-0.019	9.851	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.808	0.868	10.442	0.103	0.103	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.008	0.016	12.459	0.037	0.037	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.059	-0.054	14.090	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.046	0.031	15.981	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.874	0.924	18.989	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	ARG	1	1.010	0.993	22.442	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.004	0.013	23.858	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.053	-0.032	26.529	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.001	-0.005	29.479	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.002	0.010	27.709	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.042	-0.008	26.521	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.913	0.957	22.198	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.032	0.002	19.576	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.008	-0.042	16.829	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.005	0.005	11.153	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.009	0.018	11.509	0.094	0.094	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.052	0.008	6.159	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.027	0.010	9.344	0.066	0.066	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.040	-0.020	7.890	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.012	0.023	8.750	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.033	-0.025	6.593	0.177	0.177	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.884	-0.944	6.380	0.275	0.275	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.010	-0.010	7.918	0.421	0.421	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.018	-0.008	10.625	-0.153	-0.153	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.019	0.011	13.948	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.013	0.001	16.494	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.037	-0.023	19.518	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.035	0.013	20.530	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.012	-0.020	18.640	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.038	-0.023	13.021	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.029	-0.021	15.800	0.044	0.044	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.038	-0.018	16.351	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.802	-0.909	18.512	0.157	0.157	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.010	-0.020	19.261	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.910	0.968	22.520	-0.127	-0.127	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.060	-0.032	24.713	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.013	0.032	21.492	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.023	-0.017	19.804	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.022	0.007	17.166	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.001	13.707	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.016	-0.015	9.176	0.118	0.118	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.872	-0.937	12.561	0.335	0.335	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.003	0.031	15.625	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.768	0.856	12.070	-0.455	-0.455	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.030	-0.014	16.061	0.041	0.041	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.025	-0.011	10.369	0.012	0.012	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.882	0.924	12.789	-0.303	-0.303	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.848	-0.939	12.344	0.105	0.105	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.026	-0.012	10.774	0.014	0.014	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.794	-0.864	8.701	0.346	0.346	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.784	0.834	3.098	-0.680	0.041	0.035	-0.206	-0.550	-0.001
150	A	150	LEU	0	0.013	0.012	4.320	-0.125	0.077	-0.001	-0.031	-0.171	0.000
151	A	151	PRO	0	0.012	0.004	2.669	2.643	4.011	1.931	-1.573	-1.725	0.010
152	A	152	ILE	0	-0.010	0.011	1.970	-5.112	-4.643	2.547	-0.446	-2.571	-0.002
153	A	153	GLY	0	0.015	0.025	3.641	-0.920	-0.776	0.000	0.079	-0.224	0.000
154	A	154	LYS	1	0.857	0.908	6.207	-0.369	-0.369	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.072	0.042	8.014	0.069	0.069	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.890	0.925	10.620	0.184	0.184	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.913	0.962	9.968	0.290	0.290	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.767	-0.863	16.399	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.124	-0.092	15.816	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.048	0.032	18.105	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.837	-0.910	19.999	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.004	-0.007	19.095	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.048	-0.013	20.282	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.027	0.028	21.856	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.034	-0.023	22.705	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.942	0.970	25.129	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.057	0.019	23.156	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.009	0.009	26.737	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.004	0.007	29.054	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.025	-0.010	25.365	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.007	-0.002	32.033	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.027	0.012	34.932	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.930	0.975	37.478	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.022	0.020	35.073	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.847	0.890	36.809	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.020	-0.013	39.249	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.002	41.292	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.014	-0.001	43.650	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.023	0.000	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.025	-0.026	44.504	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.746	-0.829	46.680	0.046	0.046	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.054	0.030	48.306	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.000	-0.009	50.101	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.709	-0.809	52.201	0.037	0.037	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	0.019	48.651	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.763	-0.848	53.632	0.029	0.029	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.869	0.881	55.106	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.004	0.005	55.838	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.013	-0.026	51.627	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.004	0.001	50.693	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.778	-0.851	50.643	0.028	0.028	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.009	0.007	50.491	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.008	0.001	42.442	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.023	-0.018	44.116	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.821	0.888	47.267	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.009	0.000	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.042	-0.006	44.238	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	TRP	0	0.007	-0.002	41.497	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.020	-0.010	39.521	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.032	0.010	32.643	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.023	0.009	36.873	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.023	-0.001	33.745	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.010	0.008	32.706	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.040	-0.009	32.560	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.025	0.018	27.778	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.807	0.862	21.732	-0.207	-0.207	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.050	-0.001	26.858	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.052	0.007	29.655	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.020	29.557	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.891	0.945	34.268	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.007	-0.002	37.473	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.020	0.008	39.979	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.041	0.007	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.033	-0.004	45.919	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.008	-0.016	48.482	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.065	-0.015	46.625	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.919	0.946	50.721	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.797	0.888	50.851	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.045	-0.053	53.829	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.056	-0.033	54.524	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.843	-0.917	55.027	0.033	0.033	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.798	0.889	51.922	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.838	-0.925	49.791	0.045	0.045	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.107	-0.046	47.247	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.018	0.012	48.074	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.020	-0.022	42.793	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.889	0.968	41.762	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.033	0.005	39.003	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.094	-0.036	36.552	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.017	-0.016	33.993	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.001	-0.007	30.057	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.068	0.019	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.038	-0.009	35.127	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.016	-0.011	37.904	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.021	-0.007	39.081	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.020	0.010	42.109	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.035	-0.011	42.653	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.091	0.033	45.576	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.013	-0.008	43.413	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.063	0.043	47.532	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.033	-0.017	43.247	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.014	0.009	41.946	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.014	-0.024	36.983	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.007	0.007	34.767	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.018	0.004	34.210	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.021	0.013	29.077	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.058	-0.044	24.730	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.754	-0.878	24.536	0.187	0.187	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.044	-0.007	27.604	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.015	-0.004	31.358	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.054	0.032	32.431	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.007	0.000	34.855	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.024	-0.001	38.424	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.028	0.019	40.839	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.017	0.013	40.979	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.009	-0.002	44.783	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.810	0.853	42.179	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.000	0.019	44.326	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.043	0.012	42.971	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.004	0.000	38.183	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.031	-0.005	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.014	0.004	36.321	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.786	-0.884	30.921	0.087	0.087	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.004	-0.004	31.620	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.732	-0.849	32.666	0.053	0.053	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.005	0.001	30.344	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.032	-0.020	27.325	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.022	0.022	28.733	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.018	0.008	31.197	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.017	0.017	25.945	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.007	-0.014	24.145	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.010	0.005	28.684	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.016	-0.018	31.179	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.007	-0.018	30.036	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.029	33.525	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLN	0	-0.021	-0.006	35.577	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.008	-0.003	37.741	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.001	-0.001	35.920	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.054	-0.035	39.516	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.034	0.027	38.727	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.044	-0.034	42.356	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.000	0.003	43.665	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.055	0.004	42.653	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.068	0.017	44.707	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.045	0.013	42.828	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.776	-0.881	43.142	0.035	0.035	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.866	-0.937	42.986	0.036	0.036	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.014	-0.020	39.886	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.033	-0.013	38.464	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.825	0.901	38.509	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.024	0.016	37.169	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.800	0.869	32.048	-0.071	-0.071	0.000	0.000	0.000	0.000
293	A	293	GLN	0	0.015	0.009	33.600	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.820	-0.909	33.977	0.040	0.040	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.019	-0.004	29.475	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.049	-0.042	29.767	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.900	0.943	30.068	-0.037	-0.037	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.015	-0.004	26.790	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.030	-0.032	24.984	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.914	-0.950	26.241	0.045	0.045	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.034	-0.019	28.774	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.054	-0.030	23.894	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.020	0.000	24.141	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.023	0.002	25.225	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.913	0.965	23.169	-0.013	-0.013	0.000	0.000	0.000	0.000

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