FMO DATABASE

FMODB ID: QYQZY

Calculation Name: 2D3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D3W

Chain ID: A

ChEMBL ID:

UniProt ID: P77499

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	OptAll
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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3065936.476771
FMO2-HF: Nuclear repulsion	2971078.390841
FMO2-HF: Total energy	-94858.08593
FMO2-MP2: Total energy	-95135.722355

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.
-27.098	-14.529	21.708	-10.572	-23.702	-0.066

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 : -0.059 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	-0.055	-0.043	3.891	-0.882	0.567	-0.012	-0.681	-0.757	0.001
4	A	4	ILE	0	-0.007	0.006	6.170	0.110	0.110	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.802	0.873	8.598	-0.683	-0.683	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.884	-0.952	12.426	0.139	0.139	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.018	0.000	13.713	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.052	-0.027	16.357	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.007	0.006	17.304	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.010	-0.012	20.649	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.026	0.010	22.705	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.900	-0.939	25.284	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.906	-0.949	28.280	0.063	0.063	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.808	0.891	28.182	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.051	0.035	25.111	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.027	-0.002	22.394	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.040	-0.019	16.801	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.785	0.879	20.459	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.034	0.023	18.514	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.065	-0.029	12.927	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.026	0.010	12.334	0.031	0.031	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.079	-0.044	8.549	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.757	-0.828	5.180	0.433	0.477	-0.001	-0.002	-0.041	0.000
24	A	24	VAL	0	-0.077	-0.043	2.967	-0.420	0.646	0.250	-0.363	-0.952	0.000
25	A	25	HIS	0	0.007	-0.011	2.084	-12.368	-10.569	8.962	-4.938	-5.822	-0.048
26	A	26	PRO	0	0.013	0.005	2.208	-1.005	0.690	2.515	-0.928	-3.283	0.006
27	A	27	GLY	0	0.008	0.021	3.057	1.806	1.056	0.051	1.021	-0.322	-0.001
28	A	28	GLU	-1	-0.811	-0.847	5.241	-0.701	-0.701	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.031	-0.025	6.448	0.308	0.308	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.782	0.861	6.832	0.398	0.398	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.027	0.017	10.590	0.088	0.088	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.018	-0.018	11.719	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.013	-0.006	15.718	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.072	0.037	19.489	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.033	0.009	22.353	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.026	0.014	24.047	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.005	0.003	25.475	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.042	-0.040	22.102	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.062	0.022	20.301	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.806	0.906	17.051	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.010	-0.012	16.628	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.057	0.024	17.831	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.026	0.008	12.442	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.023	-0.031	13.121	0.041	0.041	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.034	0.019	13.725	0.052	0.052	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.025	-0.014	14.508	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.042	-0.023	8.697	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.010	-0.013	11.109	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.044	0.030	12.698	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.773	0.863	15.138	-0.256	-0.256	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.890	-0.939	18.093	0.113	0.113	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.805	-0.887	16.698	0.190	0.190	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.100	-0.059	19.266	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.853	-0.903	20.736	0.103	0.103	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.008	-0.003	16.595	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.045	-0.038	19.779	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.008	-0.006	20.341	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.007	0.013	16.557	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.055	-0.041	12.002	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.051	0.007	8.632	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.779	-0.843	7.645	0.730	0.730	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.019	-0.018	2.203	-2.331	-1.451	2.627	-0.905	-2.601	-0.005
63	A	63	LYS	1	0.757	0.862	3.267	-0.779	0.496	0.084	-0.396	-0.962	0.001
64	A	64	GLY	0	-0.026	-0.007	4.391	-0.108	0.017	0.000	-0.014	-0.110	0.000
65	A	65	LYS	1	0.811	0.897	7.303	-0.415	-0.415	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.830	-0.922	8.907	0.257	0.257	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.027	-0.017	7.544	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.015	-0.021	10.584	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.057	-0.018	14.152	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.029	0.002	10.877	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.013	0.003	14.835	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.012	-0.007	14.557	0.029	0.029	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.892	-0.935	14.536	0.189	0.189	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.830	-0.910	13.837	0.200	0.200	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.739	0.853	10.345	-0.237	-0.237	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.006	0.002	9.779	0.128	0.128	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.014	-0.007	11.569	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.802	-0.886	7.255	0.230	0.230	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.042	0.025	7.409	0.071	0.071	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.033	-0.014	5.778	0.456	0.456	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.009	0.003	7.889	-0.341	-0.341	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.036	0.014	10.132	0.064	0.064	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.003	0.027	12.996	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.005	-0.006	16.242	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.023	-0.013	19.409	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.027	0.010	21.835	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.023	0.001	24.979	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.025	0.001	27.798	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.953	-0.978	31.012	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.011	0.019	29.941	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.002	-0.016	33.295	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.007	-0.001	34.230	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.051	-0.015	28.178	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.036	0.021	29.467	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.019	-0.014	25.514	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.036	0.011	24.458	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.004	0.005	24.619	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.003	-0.014	21.475	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.033	0.014	17.889	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.003	0.024	20.250	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.031	-0.026	21.369	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.022	0.002	18.420	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.034	0.015	15.337	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.003	-0.012	17.089	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.009	0.017	19.028	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.021	0.011	12.433	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.738	0.823	14.569	0.093	0.093	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.014	-0.025	16.102	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.091	-0.042	11.697	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.762	0.876	8.726	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.032	-0.003	13.981	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.068	-0.038	11.712	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.875	-0.923	17.238	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.026	-0.004	19.017	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.026	0.013	18.915	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.778	-0.889	22.474	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.774	0.867	25.391	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.030	-0.009	27.435	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.793	-0.895	23.175	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.027	-0.025	19.607	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.040	-0.017	23.241	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.867	-0.931	24.552	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.034	-0.015	17.060	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.037	-0.024	20.278	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.846	-0.908	22.124	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.876	-0.911	17.963	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.798	0.878	15.087	0.189	0.189	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.013	0.007	19.094	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.017	0.011	22.165	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.074	-0.031	15.450	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.005	-0.021	15.815	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.817	0.920	19.663	0.147	0.147	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.028	0.011	19.724	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.029	-0.021	24.030	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.872	-0.939	26.383	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.809	-0.889	28.142	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.039	-0.033	22.495	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.018	0.004	22.629	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.067	-0.030	26.762	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.804	0.912	28.621	0.027	0.027	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.020	-0.022	31.491	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.028	-0.004	30.469	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.019	0.007	33.533	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.056	0.008	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.022	-0.007	32.877	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.012	0.010	30.326	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.026	-0.005	28.855	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.068	0.039	26.577	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.042	0.007	24.646	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.776	-0.865	24.144	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.814	0.901	20.706	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.836	0.893	19.548	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.850	0.918	19.499	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.011	-0.010	20.153	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.786	-0.878	17.265	0.065	0.065	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.015	0.000	14.814	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.038	0.014	15.609	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.017	-0.014	16.511	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.033	-0.004	10.844	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.007	-0.007	11.847	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.021	-0.018	14.005	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.021	-0.011	13.331	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.833	-0.870	10.822	-0.101	-0.101	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.034	0.031	7.759	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.834	-0.914	3.257	-1.084	-0.616	0.028	-0.089	-0.407	0.000
166	A	166	LEU	0	0.013	-0.006	2.722	-4.694	-2.626	3.078	-1.556	-3.591	-0.006
167	A	167	CYS	0	-0.042	0.001	4.437	-0.968	-0.939	0.021	0.042	-0.091	0.000
168	A	168	ILE	0	-0.004	-0.008	7.943	0.031	0.031	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.014	-0.010	10.277	-0.089	-0.089	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.724	-0.830	13.642	0.123	0.123	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.809	-0.881	16.880	0.043	0.043	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.116	-0.082	19.512	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.768	-0.869	21.493	0.049	0.049	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.050	-0.036	24.079	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.025	-0.011	27.307	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.025	0.003	22.739	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.783	-0.901	27.142	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.006	-0.024	26.034	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.903	-0.943	25.529	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.021	0.004	23.204	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.077	-0.031	21.567	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.840	0.899	20.826	0.083	0.083	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.004	-0.004	20.580	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.030	0.025	15.979	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.021	-0.011	16.026	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.840	-0.901	16.406	-0.136	-0.136	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.038	0.020	15.873	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.006	-0.006	10.914	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.042	-0.037	11.759	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.062	-0.041	13.553	-0.046	-0.046	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.014	0.020	10.160	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.789	0.902	8.611	0.292	0.292	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.826	-0.900	6.876	-1.336	-1.336	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.005	-0.013	7.387	-0.163	-0.163	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.873	0.931	5.234	1.020	1.096	-0.001	-0.005	-0.070	0.000
196	A	196	ARG	1	0.823	0.904	2.422	-2.137	-1.147	1.031	-0.696	-1.325	-0.006
197	A	197	SER	0	-0.047	-0.028	2.589	-3.132	-1.928	3.072	-1.135	-3.141	-0.008
198	A	198	PHE	0	0.009	-0.011	3.658	0.840	0.991	0.003	0.073	-0.227	0.000
199	A	199	ILE	0	0.015	0.014	7.012	-0.110	-0.110	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.007	0.001	9.565	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.021	0.011	13.207	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.038	-0.034	16.105	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.020	-0.008	19.214	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.008	0.014	22.014	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.107	-0.080	22.406	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.979	0.992	22.644	0.024	0.024	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.055	0.041	16.433	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.021	0.004	16.657	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.904	-0.957	18.765	-0.101	-0.101	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.049	-0.033	19.731	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.017	0.019	13.493	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.871	0.955	15.514	0.113	0.113	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.018	0.013	13.142	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.805	-0.877	10.320	-0.522	-0.522	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.065	-0.042	8.666	0.097	0.097	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.020	-0.009	13.010	0.040	0.040	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.051	0.028	11.490	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.010	-0.001	15.956	0.015	0.015	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.011	0.008	15.887	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.013	0.003	19.404	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.013	0.003	22.559	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.077	0.057	21.222	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.887	0.944	18.041	-0.056	-0.056	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.033	0.009	13.273	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.053	-0.016	17.372	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.904	0.952	19.061	0.052	0.052	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.023	0.008	14.927	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.042	-0.022	16.356	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.723	-0.816	15.696	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.025	-0.006	17.087	0.033	0.033	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.075	-0.060	18.849	0.025	0.025	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.047	-0.008	19.104	0.017	0.017	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.063	0.014	21.052	0.012	0.012	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.812	0.884	23.408	0.057	0.057	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.003	-0.005	22.300	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.018	0.004	22.958	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.871	-0.937	26.749	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.870	-0.911	29.339	-0.048	-0.048	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.086	-0.048	27.881	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.013	0.021	31.402	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	TYR	0	-0.003	-0.015	27.432	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.015	0.023	27.390	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.067	-0.032	27.750	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.073	-0.027	24.283	0.004	0.004	0.000	0.000	0.000	0.000

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