FMO DATABASE

FMODB ID: 14LVZ

Calculation Name: 4I36-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I36

Chain ID: D

ChEMBL ID:

UniProt ID: P00512

Base Structure: X-ray

Registration Date: 2023-06-19

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4354474.903624
FMO2-HF: Nuclear repulsion	4235353.3281
FMO2-HF: Total energy	-119121.575524
FMO2-MP2: Total energy	-119471.312136

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-21.844	-8.694	14.505	-9.152	-18.504	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.013

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	D	3	ARG	1	0.850	0.939	3.074	-1.196	1.285	0.017	-1.214	-1.284	0.001
4	D	4	ILE	0	0.022	0.031	2.926	0.024	0.659	2.267	-0.762	-2.140	0.002
5	D	5	GLY	0	0.010	0.005	5.149	-1.122	-1.114	-0.001	-0.020	0.012	0.000
6	D	6	VAL	0	-0.016	-0.004	8.445	0.162	0.162	0.000	0.000	0.000	0.000
7	D	7	LEU	0	-0.014	0.025	11.213	-0.103	-0.103	0.000	0.000	0.000	0.000
8	D	8	THR	0	0.036	0.022	14.078	-0.001	-0.001	0.000	0.000	0.000	0.000
9	D	9	SER	0	-0.064	-0.043	17.073	-0.021	-0.021	0.000	0.000	0.000	0.000
10	D	10	GLY	0	0.039	0.034	18.813	-0.005	-0.005	0.000	0.000	0.000	0.000
11	D	11	GLY	0	-0.021	-0.002	22.114	0.005	0.005	0.000	0.000	0.000	0.000
12	D	12	ALA	0	0.026	0.000	23.357	0.008	0.008	0.000	0.000	0.000	0.000
13	D	13	SER	0	0.052	0.004	22.698	-0.013	-0.013	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.007	0.021	23.731	0.014	0.014	0.000	0.000	0.000	0.000
15	D	15	GLY	0	0.077	0.024	23.191	-0.003	-0.003	0.000	0.000	0.000	0.000
16	D	16	MET	0	-0.027	-0.001	19.617	0.018	0.018	0.000	0.000	0.000	0.000
17	D	17	ASN	0	0.062	0.035	18.830	0.045	0.045	0.000	0.000	0.000	0.000
18	D	18	ALA	0	-0.017	-0.002	19.467	0.012	0.012	0.000	0.000	0.000	0.000
19	D	19	ALA	0	0.033	0.027	16.225	0.007	0.007	0.000	0.000	0.000	0.000
20	D	20	ILE	0	0.004	0.002	14.901	0.050	0.050	0.000	0.000	0.000	0.000
21	D	21	ARG	1	0.947	0.969	14.745	-0.071	-0.071	0.000	0.000	0.000	0.000
22	D	22	SER	0	-0.088	-0.058	15.175	0.002	0.002	0.000	0.000	0.000	0.000
23	D	23	VAL	0	0.043	0.024	9.663	-0.006	-0.006	0.000	0.000	0.000	0.000
24	D	24	VAL	0	0.000	-0.004	10.305	0.063	0.063	0.000	0.000	0.000	0.000
25	D	25	ARG	1	0.861	0.922	11.503	-0.154	-0.154	0.000	0.000	0.000	0.000
26	D	26	LYS	1	0.872	0.961	9.668	-0.062	-0.062	0.000	0.000	0.000	0.000
27	D	27	ALA	0	0.044	0.019	7.030	-0.087	-0.087	0.000	0.000	0.000	0.000
28	D	28	ILE	0	0.025	0.015	8.105	-0.267	-0.267	0.000	0.000	0.000	0.000
29	D	29	TYR	0	-0.076	-0.023	10.565	-0.060	-0.060	0.000	0.000	0.000	0.000
30	D	30	HIS	0	-0.010	-0.008	6.978	0.078	0.078	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.011	0.002	6.989	-0.247	-0.247	0.000	0.000	0.000	0.000
32	D	32	VAL	0	-0.041	-0.015	3.596	-0.558	-0.159	0.012	-0.105	-0.306	0.000
33	D	33	GLU	-1	-0.907	-0.970	6.340	0.403	0.403	0.000	0.000	0.000	0.000
34	D	34	VAL	0	0.022	0.004	6.499	0.297	0.297	0.000	0.000	0.000	0.000
35	D	35	TYR	0	-0.040	-0.032	8.926	-0.199	-0.199	0.000	0.000	0.000	0.000
36	D	36	GLY	0	0.002	0.003	10.928	0.116	0.116	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.004	-0.005	12.290	-0.039	-0.039	0.000	0.000	0.000	0.000
38	D	38	TYR	0	-0.015	-0.011	15.114	-0.017	-0.017	0.000	0.000	0.000	0.000
39	D	39	HIS	0	0.024	-0.011	18.775	-0.003	-0.003	0.000	0.000	0.000	0.000
40	D	40	GLY	0	0.060	0.026	17.200	-0.016	-0.016	0.000	0.000	0.000	0.000
41	D	41	TYR	0	-0.009	-0.039	12.899	0.015	0.015	0.000	0.000	0.000	0.000
42	D	42	ALA	0	-0.006	-0.008	17.184	-0.008	-0.008	0.000	0.000	0.000	0.000
43	D	43	GLY	0	0.042	0.022	18.848	-0.010	-0.010	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.049	-0.015	12.346	0.003	0.003	0.000	0.000	0.000	0.000
45	D	45	ILE	0	-0.017	-0.013	16.035	-0.004	-0.004	0.000	0.000	0.000	0.000
46	D	46	ALA	0	-0.045	-0.017	18.343	-0.010	-0.010	0.000	0.000	0.000	0.000
47	D	47	GLY	0	0.021	0.024	17.477	-0.008	-0.008	0.000	0.000	0.000	0.000
48	D	48	ASN	0	-0.077	-0.033	18.549	0.004	0.004	0.000	0.000	0.000	0.000
49	D	49	ILE	0	0.002	-0.002	12.897	0.033	0.033	0.000	0.000	0.000	0.000
50	D	50	LYS	1	0.957	0.974	15.090	-0.173	-0.173	0.000	0.000	0.000	0.000
51	D	51	LYS	1	0.890	0.972	11.729	0.000	0.000	0.000	0.000	0.000	0.000
52	D	52	LEU	0	-0.046	-0.016	12.964	-0.028	-0.028	0.000	0.000	0.000	0.000
53	D	53	GLU	-1	-0.894	-0.955	13.601	0.075	0.075	0.000	0.000	0.000	0.000
54	D	54	VAL	0	0.026	-0.003	15.347	0.017	0.017	0.000	0.000	0.000	0.000
55	D	55	GLY	0	-0.023	-0.022	16.934	0.004	0.004	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.813	-0.887	17.663	0.129	0.129	0.000	0.000	0.000	0.000
57	D	57	VAL	0	-0.046	-0.026	16.364	0.006	0.006	0.000	0.000	0.000	0.000
58	D	58	GLY	0	-0.074	-0.050	19.381	-0.006	-0.006	0.000	0.000	0.000	0.000
59	D	59	ASP	-1	-0.874	-0.927	22.046	0.056	0.056	0.000	0.000	0.000	0.000
60	D	60	ILE	0	-0.015	-0.017	19.132	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	61	ILE	0	-0.035	-0.006	21.964	0.003	0.003	0.000	0.000	0.000	0.000
62	D	62	HIS	0	0.019	0.009	23.365	0.003	0.003	0.000	0.000	0.000	0.000
63	D	63	ARG	1	0.931	0.988	25.531	-0.074	-0.074	0.000	0.000	0.000	0.000
64	D	64	GLY	0	0.081	0.042	25.460	0.007	0.007	0.000	0.000	0.000	0.000
65	D	65	GLY	0	-0.016	-0.013	25.677	0.003	0.003	0.000	0.000	0.000	0.000
66	D	66	THR	0	-0.008	-0.029	19.833	0.009	0.009	0.000	0.000	0.000	0.000
67	D	67	ILE	0	0.018	-0.002	18.739	-0.009	-0.009	0.000	0.000	0.000	0.000
68	D	68	LEU	0	-0.009	0.016	15.427	-0.001	-0.001	0.000	0.000	0.000	0.000
69	D	69	TYR	0	-0.012	0.000	19.716	-0.009	-0.009	0.000	0.000	0.000	0.000
70	D	70	THR	0	-0.039	-0.042	20.212	0.017	0.017	0.000	0.000	0.000	0.000
71	D	71	ALA	0	0.029	0.004	21.416	-0.012	-0.012	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.945	0.979	21.723	-0.039	-0.039	0.000	0.000	0.000	0.000
73	D	73	CYS	0	0.002	0.026	19.855	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	PRO	0	0.018	0.007	21.520	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	75	GLU	-1	-0.709	-0.847	21.912	0.034	0.034	0.000	0.000	0.000	0.000
76	D	76	PHE	0	0.034	0.000	13.291	-0.007	-0.007	0.000	0.000	0.000	0.000
77	D	77	LYS	1	0.809	0.910	18.564	-0.048	-0.048	0.000	0.000	0.000	0.000
78	D	78	THR	0	-0.017	-0.016	20.953	-0.009	-0.009	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.820	-0.934	19.309	-0.067	-0.067	0.000	0.000	0.000	0.000
80	D	80	GLU	-1	-0.896	-0.941	19.239	0.007	0.007	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.035	0.013	19.622	0.005	0.005	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.024	-0.019	15.269	0.001	0.001	0.000	0.000	0.000	0.000
83	D	83	LYS	1	0.879	0.946	14.870	0.100	0.100	0.000	0.000	0.000	0.000
84	D	84	LYS	1	0.925	0.962	16.095	-0.023	-0.023	0.000	0.000	0.000	0.000
85	D	85	GLY	0	-0.005	-0.008	14.532	0.019	0.019	0.000	0.000	0.000	0.000
86	D	86	ILE	0	-0.017	-0.015	10.502	0.039	0.039	0.000	0.000	0.000	0.000
87	D	87	GLU	-1	-0.968	-0.978	12.079	0.032	0.032	0.000	0.000	0.000	0.000
88	D	88	GLN	0	0.008	0.004	14.425	0.023	0.023	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.021	0.001	8.615	0.024	0.024	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.983	0.992	10.011	0.180	0.180	0.000	0.000	0.000	0.000
91	D	91	LYS	1	0.931	0.982	10.990	-0.105	-0.105	0.000	0.000	0.000	0.000
92	D	92	HIS	0	-0.066	-0.040	11.686	-0.034	-0.034	0.000	0.000	0.000	0.000
93	D	93	GLY	0	-0.013	-0.007	9.046	0.021	0.021	0.000	0.000	0.000	0.000
94	D	94	ILE	0	-0.061	-0.027	6.335	-0.034	-0.034	0.000	0.000	0.000	0.000
95	D	95	GLU	-1	-0.803	-0.924	2.409	-8.286	-3.619	3.491	-3.662	-4.496	-0.036
96	D	96	GLY	0	0.047	0.015	2.529	-3.167	-1.784	2.154	-1.336	-2.200	-0.009
97	D	97	LEU	0	-0.047	-0.015	3.327	0.912	0.360	0.025	0.814	-0.288	0.000
98	D	98	VAL	0	0.026	0.011	6.559	-0.277	-0.277	0.000	0.000	0.000	0.000
99	D	99	VAL	0	-0.006	-0.014	8.780	-0.059	-0.059	0.000	0.000	0.000	0.000
100	D	100	ILE	0	-0.010	-0.004	11.915	-0.044	-0.044	0.000	0.000	0.000	0.000
101	D	101	GLY	0	0.019	-0.009	15.106	-0.007	-0.007	0.000	0.000	0.000	0.000
102	D	102	GLY	0	0.077	0.046	18.098	-0.007	-0.007	0.000	0.000	0.000	0.000
103	D	103	ASP	-1	-0.748	-0.855	18.773	0.039	0.039	0.000	0.000	0.000	0.000
104	D	104	GLY	0	-0.042	-0.037	19.190	-0.005	-0.005	0.000	0.000	0.000	0.000
105	D	105	SER	0	-0.117	-0.079	15.933	0.006	0.006	0.000	0.000	0.000	0.000
106	D	106	TYR	0	0.148	0.057	14.651	0.003	0.003	0.000	0.000	0.000	0.000
107	D	107	GLN	0	0.003	0.015	14.887	-0.032	-0.032	0.000	0.000	0.000	0.000
108	D	108	GLY	0	-0.041	-0.021	15.006	-0.020	-0.020	0.000	0.000	0.000	0.000
109	D	109	ALA	0	0.052	0.015	10.848	-0.010	-0.010	0.000	0.000	0.000	0.000
110	D	110	LYS	1	0.921	0.967	10.900	0.032	0.032	0.000	0.000	0.000	0.000
111	D	111	LYS	1	0.869	0.941	12.899	0.033	0.033	0.000	0.000	0.000	0.000
112	D	112	LEU	0	0.029	0.007	9.205	-0.016	-0.016	0.000	0.000	0.000	0.000
113	D	113	THR	0	-0.030	0.005	7.415	-0.061	-0.061	0.000	0.000	0.000	0.000
114	D	114	GLU	-1	-0.838	-0.917	9.629	-0.192	-0.192	0.000	0.000	0.000	0.000
115	D	115	HIS	0	-0.057	-0.019	11.842	0.002	0.002	0.000	0.000	0.000	0.000
116	D	116	GLY	0	-0.031	-0.009	9.441	0.020	0.020	0.000	0.000	0.000	0.000
117	D	117	PHE	0	-0.065	-0.028	5.657	-0.278	-0.278	0.000	0.000	0.000	0.000
118	D	118	PRO	0	0.034	0.023	2.156	0.092	-0.296	3.027	-0.743	-1.896	0.000
119	D	119	CYS	0	-0.082	-0.034	4.268	0.420	0.556	-0.001	-0.017	-0.118	0.000
120	D	120	VAL	0	0.048	0.029	6.175	-0.137	-0.137	0.000	0.000	0.000	0.000
121	D	121	GLY	0	-0.009	0.000	8.541	0.111	0.111	0.000	0.000	0.000	0.000
122	D	122	VAL	0	0.017	-0.010	12.058	-0.014	-0.014	0.000	0.000	0.000	0.000
123	D	123	PRO	0	0.026	0.021	14.462	0.006	0.006	0.000	0.000	0.000	0.000
124	D	124	GLY	0	-0.038	-0.020	18.169	0.000	0.000	0.000	0.000	0.000	0.000
125	D	125	THR	0	0.002	-0.023	19.977	0.002	0.002	0.000	0.000	0.000	0.000
126	D	126	ILE	0	0.020	0.008	23.427	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	127	ASP	-1	-0.920	-0.968	26.687	0.036	0.036	0.000	0.000	0.000	0.000
128	D	128	ASN	0	-0.043	-0.022	25.594	0.000	0.000	0.000	0.000	0.000	0.000
129	D	129	ASP	-1	-0.877	-0.930	24.931	0.026	0.026	0.000	0.000	0.000	0.000
130	D	130	ILE	0	-0.042	-0.003	19.185	0.002	0.002	0.000	0.000	0.000	0.000
131	D	131	PRO	0	0.014	0.008	20.501	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	132	GLY	0	0.006	-0.002	19.707	0.004	0.004	0.000	0.000	0.000	0.000
133	D	133	THR	0	-0.061	-0.051	20.021	0.003	0.003	0.000	0.000	0.000	0.000
134	D	134	ASP	-1	-0.802	-0.892	21.936	-0.002	-0.002	0.000	0.000	0.000	0.000
135	D	135	PHE	0	-0.026	-0.024	23.961	0.001	0.001	0.000	0.000	0.000	0.000
136	D	136	THR	0	-0.014	-0.001	21.906	0.003	0.003	0.000	0.000	0.000	0.000
137	D	137	ILE	0	-0.079	-0.032	18.377	0.000	0.000	0.000	0.000	0.000	0.000
138	D	138	GLY	0	0.017	0.002	22.575	0.007	0.007	0.000	0.000	0.000	0.000
139	D	139	PHE	0	0.007	0.014	25.732	-0.005	-0.005	0.000	0.000	0.000	0.000
140	D	140	ASP	-1	-0.767	-0.851	27.902	0.033	0.033	0.000	0.000	0.000	0.000
141	D	141	THR	0	-0.029	-0.049	28.159	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	142	ALA	0	0.018	0.013	29.920	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	143	LEU	0	-0.027	-0.011	31.758	-0.004	-0.004	0.000	0.000	0.000	0.000
144	D	144	ASN	0	-0.030	-0.033	32.971	-0.005	-0.005	0.000	0.000	0.000	0.000
145	D	145	THR	0	-0.047	-0.017	33.604	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	146	VAL	0	-0.028	-0.018	35.647	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	147	ILE	0	0.015	-0.001	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
148	D	148	ASP	-1	-0.862	-0.879	39.343	0.024	0.024	0.000	0.000	0.000	0.000
149	D	149	ALA	0	-0.003	-0.013	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	150	ILE	0	-0.053	-0.026	41.346	-0.002	-0.002	0.000	0.000	0.000	0.000
151	D	151	ASP	-1	-0.921	-0.973	43.484	0.017	0.017	0.000	0.000	0.000	0.000
152	D	152	LYS	1	0.854	0.907	43.256	-0.024	-0.024	0.000	0.000	0.000	0.000
153	D	153	ILE	0	0.001	0.003	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	154	ARG	1	0.790	0.886	46.963	-0.013	-0.013	0.000	0.000	0.000	0.000
155	D	155	ASP	-1	-0.919	-0.946	50.239	0.014	0.014	0.000	0.000	0.000	0.000
156	D	156	THR	0	-0.088	-0.060	51.427	0.000	0.000	0.000	0.000	0.000	0.000
157	D	157	ALA	0	-0.039	-0.002	53.997	0.000	0.000	0.000	0.000	0.000	0.000
158	D	158	THR	0	0.012	0.029	56.688	0.000	0.000	0.000	0.000	0.000	0.000
159	D	159	SER	0	-0.040	-0.033	59.123	0.000	0.000	0.000	0.000	0.000	0.000
160	D	160	HIS	0	-0.032	-0.024	61.264	0.000	0.000	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.840	-0.896	56.343	0.011	0.011	0.000	0.000	0.000	0.000
162	D	162	ARG	1	0.933	0.981	55.502	-0.007	-0.007	0.000	0.000	0.000	0.000
163	D	163	THR	0	-0.018	-0.014	52.850	0.000	0.000	0.000	0.000	0.000	0.000
164	D	164	TYR	0	0.048	0.020	48.950	0.001	0.001	0.000	0.000	0.000	0.000
165	D	165	VAL	0	-0.012	0.005	45.807	0.000	0.000	0.000	0.000	0.000	0.000
166	D	166	ILE	0	0.004	-0.003	41.462	0.001	0.001	0.000	0.000	0.000	0.000
167	D	167	GLU	-1	-0.851	-0.927	39.552	0.018	0.018	0.000	0.000	0.000	0.000
168	D	168	VAL	0	-0.035	-0.022	36.591	0.002	0.002	0.000	0.000	0.000	0.000
169	D	169	MET	0	-0.069	-0.047	32.214	0.001	0.001	0.000	0.000	0.000	0.000
170	D	170	GLY	0	0.049	0.015	32.685	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	171	ARG	1	0.740	0.864	31.681	-0.023	-0.023	0.000	0.000	0.000	0.000
172	D	172	HIS	0	0.047	0.008	29.610	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	173	ALA	0	0.049	0.047	29.672	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	174	GLY	0	-0.019	-0.024	31.783	0.003	0.003	0.000	0.000	0.000	0.000
175	D	175	ASP	-1	-0.818	-0.889	30.467	0.014	0.014	0.000	0.000	0.000	0.000
176	D	176	ILE	0	0.055	0.021	30.516	0.000	0.000	0.000	0.000	0.000	0.000
177	D	177	ALA	0	0.015	0.022	33.787	-0.001	-0.001	0.000	0.000	0.000	0.000
178	D	178	LEU	0	-0.012	-0.001	35.628	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	179	TRP	0	0.037	0.000	32.430	0.000	0.000	0.000	0.000	0.000	0.000
180	D	180	SER	0	-0.022	-0.023	36.380	0.000	0.000	0.000	0.000	0.000	0.000
181	D	181	GLY	0	0.052	0.015	38.008	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	182	LEU	0	-0.041	-0.019	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	183	ALA	0	-0.033	-0.012	38.501	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	184	GLY	0	0.048	0.032	40.612	0.000	0.000	0.000	0.000	0.000	0.000
185	D	185	GLY	0	-0.014	0.013	42.985	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	186	ALA	0	-0.050	-0.028	44.267	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	187	GLU	-1	-0.917	-0.959	46.016	0.006	0.006	0.000	0.000	0.000	0.000
188	D	188	THR	0	0.008	0.001	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	189	ILE	0	0.011	0.018	40.272	0.001	0.001	0.000	0.000	0.000	0.000
190	D	190	LEU	0	-0.041	-0.011	42.585	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	191	ILE	0	-0.032	-0.009	37.451	0.002	0.002	0.000	0.000	0.000	0.000
192	D	192	PRO	0	0.003	-0.007	35.225	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	193	GLU	-1	-0.783	-0.894	33.651	0.006	0.006	0.000	0.000	0.000	0.000
194	D	194	ALA	0	-0.046	-0.024	37.557	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	195	ASP	-1	-0.879	-0.923	41.110	-0.001	-0.001	0.000	0.000	0.000	0.000
196	D	196	TYR	0	-0.051	-0.043	44.163	0.000	0.000	0.000	0.000	0.000	0.000
197	D	197	ASP	-1	-0.821	-0.917	46.853	0.001	0.001	0.000	0.000	0.000	0.000
198	D	198	MET	0	0.005	0.000	50.577	0.000	0.000	0.000	0.000	0.000	0.000
199	D	199	ASN	0	0.006	0.000	51.795	0.001	0.001	0.000	0.000	0.000	0.000
200	D	200	ASP	-1	-0.870	-0.940	51.056	0.002	0.002	0.000	0.000	0.000	0.000
201	D	201	VAL	0	-0.043	-0.017	49.223	0.000	0.000	0.000	0.000	0.000	0.000
202	D	202	ILE	0	0.038	0.021	51.978	0.000	0.000	0.000	0.000	0.000	0.000
203	D	203	ALA	0	0.000	0.005	55.407	0.000	0.000	0.000	0.000	0.000	0.000
204	D	204	ARG	1	0.800	0.890	49.639	-0.004	-0.004	0.000	0.000	0.000	0.000
205	D	205	LEU	0	0.039	0.014	53.505	0.000	0.000	0.000	0.000	0.000	0.000
206	D	206	LYS	1	0.928	0.966	55.611	-0.004	-0.004	0.000	0.000	0.000	0.000
207	D	207	ARG	1	0.964	0.998	54.338	-0.003	-0.003	0.000	0.000	0.000	0.000
208	D	208	GLY	0	-0.017	-0.012	56.721	0.000	0.000	0.000	0.000	0.000	0.000
209	D	209	HIS	0	0.004	-0.009	57.715	0.000	0.000	0.000	0.000	0.000	0.000
210	D	210	GLU	-1	-0.921	-0.958	60.196	0.004	0.004	0.000	0.000	0.000	0.000
211	D	211	ARG	1	0.874	0.949	55.035	-0.005	-0.005	0.000	0.000	0.000	0.000
212	D	212	GLY	0	0.024	0.013	61.551	0.000	0.000	0.000	0.000	0.000	0.000
213	D	213	LYS	1	0.812	0.927	51.400	-0.007	-0.007	0.000	0.000	0.000	0.000
214	D	214	LYS	1	0.993	0.980	55.513	-0.008	-0.008	0.000	0.000	0.000	0.000
215	D	215	HIS	0	-0.002	0.004	51.817	0.000	0.000	0.000	0.000	0.000	0.000
216	D	216	SER	0	-0.069	-0.053	52.059	0.000	0.000	0.000	0.000	0.000	0.000
217	D	217	ILE	0	0.027	0.028	45.937	0.000	0.000	0.000	0.000	0.000	0.000
218	D	218	ILE	0	-0.004	-0.009	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	219	ILE	0	0.024	0.013	40.083	0.001	0.001	0.000	0.000	0.000	0.000
220	D	220	VAL	0	0.021	0.007	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	221	ALA	0	0.042	0.018	36.593	0.002	0.002	0.000	0.000	0.000	0.000
222	D	222	GLU	-1	-0.749	-0.867	33.590	0.026	0.026	0.000	0.000	0.000	0.000
223	D	223	GLY	0	-0.074	-0.049	36.429	-0.001	-0.001	0.000	0.000	0.000	0.000
224	D	224	VAL	0	-0.066	0.001	37.127	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	225	GLY	0	0.024	0.010	40.624	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	226	SER	0	-0.035	-0.003	41.867	0.001	0.001	0.000	0.000	0.000	0.000
227	D	227	GLY	0	0.071	0.010	43.409	-0.001	-0.001	0.000	0.000	0.000	0.000
228	D	228	VAL	0	-0.026	-0.020	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	229	ASP	-1	-0.936	-0.953	47.057	0.008	0.008	0.000	0.000	0.000	0.000
230	D	230	PHE	0	0.087	0.031	44.398	-0.001	-0.001	0.000	0.000	0.000	0.000
231	D	231	GLY	0	-0.010	-0.008	49.087	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	232	ARG	1	0.946	0.964	50.206	-0.011	-0.011	0.000	0.000	0.000	0.000
233	D	233	GLN	0	-0.030	-0.015	49.404	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	234	ILE	0	0.009	-0.007	50.443	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	235	GLN	0	0.026	0.029	54.432	0.000	0.000	0.000	0.000	0.000	0.000
236	D	236	GLU	-1	-0.959	-0.978	56.921	0.005	0.005	0.000	0.000	0.000	0.000
237	D	237	ALA	0	-0.010	0.000	57.210	0.000	0.000	0.000	0.000	0.000	0.000
238	D	238	THR	0	-0.137	-0.080	57.476	0.000	0.000	0.000	0.000	0.000	0.000
239	D	239	GLY	0	0.019	0.022	60.106	0.000	0.000	0.000	0.000	0.000	0.000
240	D	240	PHE	0	-0.043	-0.028	57.817	0.000	0.000	0.000	0.000	0.000	0.000
241	D	241	GLU	-1	-0.858	-0.921	57.736	0.009	0.009	0.000	0.000	0.000	0.000
242	D	242	THR	0	-0.047	-0.021	51.884	0.000	0.000	0.000	0.000	0.000	0.000
243	D	243	ARG	1	0.742	0.852	51.667	-0.010	-0.010	0.000	0.000	0.000	0.000
244	D	244	VAL	0	0.016	0.000	46.331	0.000	0.000	0.000	0.000	0.000	0.000
245	D	245	THR	0	-0.024	-0.002	42.810	0.001	0.001	0.000	0.000	0.000	0.000
246	D	246	VAL	0	0.021	0.009	40.403	0.000	0.000	0.000	0.000	0.000	0.000
247	D	247	LEU	0	0.024	0.022	37.925	0.001	0.001	0.000	0.000	0.000	0.000
248	D	248	GLY	0	0.048	0.028	36.656	0.002	0.002	0.000	0.000	0.000	0.000
249	D	249	HIS	0	0.012	-0.034	31.164	0.000	0.000	0.000	0.000	0.000	0.000
250	D	250	VAL	0	0.028	0.027	32.810	0.005	0.005	0.000	0.000	0.000	0.000
251	D	251	GLN	0	0.046	0.023	32.735	0.001	0.001	0.000	0.000	0.000	0.000
252	D	252	ARG	1	0.919	0.974	27.641	-0.051	-0.051	0.000	0.000	0.000	0.000
253	D	253	GLY	0	-0.041	-0.005	28.540	0.008	0.008	0.000	0.000	0.000	0.000
254	D	254	GLY	0	0.049	0.020	30.827	-0.003	-0.003	0.000	0.000	0.000	0.000
255	D	255	SER	0	-0.111	-0.083	29.241	0.005	0.005	0.000	0.000	0.000	0.000
256	D	256	PRO	0	0.023	0.015	25.350	-0.004	-0.004	0.000	0.000	0.000	0.000
257	D	257	THR	0	0.037	-0.016	28.066	0.000	0.000	0.000	0.000	0.000	0.000
258	D	258	ALA	0	-0.008	-0.014	27.849	0.006	0.006	0.000	0.000	0.000	0.000
259	D	259	PHE	0	0.040	0.021	26.192	0.005	0.005	0.000	0.000	0.000	0.000
260	D	260	ASP	-1	-0.672	-0.803	24.825	0.067	0.067	0.000	0.000	0.000	0.000
261	D	261	ARG	1	0.836	0.911	23.194	-0.049	-0.049	0.000	0.000	0.000	0.000
262	D	262	VAL	0	-0.011	0.020	22.158	0.012	0.012	0.000	0.000	0.000	0.000
263	D	263	LEU	0	0.018	0.022	20.935	0.008	0.008	0.000	0.000	0.000	0.000
264	D	264	ALA	0	0.030	0.005	19.050	0.012	0.012	0.000	0.000	0.000	0.000
265	D	265	SER	0	-0.075	-0.067	17.538	0.034	0.034	0.000	0.000	0.000	0.000
266	D	266	ARG	1	0.953	0.990	16.718	-0.011	-0.011	0.000	0.000	0.000	0.000
267	D	267	LEU	0	0.027	0.019	15.870	0.009	0.009	0.000	0.000	0.000	0.000
268	D	268	GLY	0	0.016	0.007	13.415	0.035	0.035	0.000	0.000	0.000	0.000
269	D	269	ALA	0	-0.008	-0.012	11.768	0.113	0.113	0.000	0.000	0.000	0.000
270	D	270	ARG	1	0.933	0.960	11.218	0.069	0.069	0.000	0.000	0.000	0.000
271	D	271	ALA	0	0.022	0.004	9.363	-0.032	-0.032	0.000	0.000	0.000	0.000
272	D	272	VAL	0	-0.028	-0.014	6.294	0.204	0.204	0.000	0.000	0.000	0.000
273	D	273	GLU	-1	-0.916	-0.964	6.610	0.282	0.282	0.000	0.000	0.000	0.000
274	D	274	LEU	0	-0.009	-0.009	7.632	-0.198	-0.198	0.000	0.000	0.000	0.000
275	D	275	LEU	0	-0.023	-0.007	2.481	-1.759	-0.897	1.846	-0.470	-2.238	0.003
276	D	276	LEU	0	-0.040	-0.029	2.448	-5.940	-2.818	1.671	-1.618	-3.174	-0.014
277	D	277	GLU	-1	-0.931	-0.950	4.217	-1.355	-1.192	0.000	-0.004	-0.160	0.000
278	D	278	GLY	0	-0.040	-0.022	4.152	0.229	0.338	-0.001	-0.009	-0.100	0.000
279	D	279	LYS	1	0.859	0.947	4.974	0.531	0.591	-0.001	-0.001	-0.058	0.000
280	D	280	GLY	0	0.018	-0.007	4.844	-0.446	-0.381	-0.001	-0.005	-0.058	0.000
281	D	281	GLY	0	0.018	0.009	6.611	0.070	0.070	0.000	0.000	0.000	0.000
282	D	282	ARG	1	0.843	0.928	9.199	0.264	0.264	0.000	0.000	0.000	0.000
283	D	283	CYS	0	-0.030	0.000	10.785	0.058	0.058	0.000	0.000	0.000	0.000
284	D	284	VAL	0	-0.013	-0.010	12.118	-0.030	-0.030	0.000	0.000	0.000	0.000
285	D	285	GLY	0	0.059	0.014	14.716	0.008	0.008	0.000	0.000	0.000	0.000
286	D	286	ILE	0	-0.082	-0.040	18.446	-0.003	-0.003	0.000	0.000	0.000	0.000
287	D	287	GLN	0	0.070	0.038	21.590	-0.006	-0.006	0.000	0.000	0.000	0.000
288	D	288	ASN	0	0.010	0.006	24.103	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	289	ASN	0	-0.047	-0.029	26.069	0.002	0.002	0.000	0.000	0.000	0.000
290	D	290	GLN	0	-0.048	-0.022	22.993	-0.004	-0.004	0.000	0.000	0.000	0.000
291	D	291	LEU	0	-0.049	-0.027	17.959	0.004	0.004	0.000	0.000	0.000	0.000
292	D	292	VAL	0	0.007	0.016	18.075	-0.015	-0.015	0.000	0.000	0.000	0.000
293	D	293	ASP	-1	-0.824	-0.910	13.164	-0.113	-0.113	0.000	0.000	0.000	0.000
294	D	294	HIS	0	0.006	0.018	14.799	-0.029	-0.029	0.000	0.000	0.000	0.000
295	D	295	ASP	-1	-0.819	-0.912	13.747	-0.204	-0.204	0.000	0.000	0.000	0.000
296	D	296	ILE	0	-0.008	-0.020	11.355	0.034	0.034	0.000	0.000	0.000	0.000
297	D	297	ALA	0	-0.033	-0.025	14.988	0.025	0.025	0.000	0.000	0.000	0.000
298	D	298	GLU	-1	-0.965	-0.982	17.741	-0.115	-0.115	0.000	0.000	0.000	0.000
299	D	299	ALA	0	0.018	0.014	17.900	0.013	0.013	0.000	0.000	0.000	0.000
300	D	300	LEU	0	-0.092	-0.070	17.688	0.013	0.013	0.000	0.000	0.000	0.000
301	D	301	ALA	0	-0.028	0.010	20.644	0.006	0.006	0.000	0.000	0.000	0.000
302	D	302	ASN	0	-0.072	-0.029	23.258	0.000	0.000	0.000	0.000	0.000	0.000
303	D	303	LYS	1	0.948	0.981	25.132	0.020	0.020	0.000	0.000	0.000	0.000
304	D	304	HIS	0	0.016	-0.012	26.496	-0.004	-0.004	0.000	0.000	0.000	0.000
305	D	305	THR	0	-0.081	-0.049	27.975	-0.003	-0.003	0.000	0.000	0.000	0.000
306	D	306	ILE	0	0.038	0.045	30.839	0.001	0.001	0.000	0.000	0.000	0.000
307	D	307	ASP	-1	-0.831	-0.919	33.215	-0.004	-0.004	0.000	0.000	0.000	0.000
308	D	308	GLN	0	0.041	-0.008	34.842	0.001	0.001	0.000	0.000	0.000	0.000
309	D	309	ARG	1	0.862	0.924	38.166	0.002	0.002	0.000	0.000	0.000	0.000
310	D	310	MET	0	0.016	0.008	35.917	0.001	0.001	0.000	0.000	0.000	0.000
311	D	311	TYR	0	0.013	0.009	39.000	0.000	0.000	0.000	0.000	0.000	0.000
312	D	312	ALA	0	-0.035	-0.009	40.615	0.000	0.000	0.000	0.000	0.000	0.000
313	D	313	LEU	0	0.013	0.000	41.441	0.000	0.000	0.000	0.000	0.000	0.000
314	D	314	SER	0	-0.039	-0.041	41.913	0.001	0.001	0.000	0.000	0.000	0.000
315	D	315	LYS	1	0.913	0.960	43.961	-0.001	-0.001	0.000	0.000	0.000	0.000
316	D	316	GLU	-1	-0.887	-0.926	46.789	-0.001	-0.001	0.000	0.000	0.000	0.000
317	D	317	LEU	0	-0.025	-0.021	44.717	0.000	0.000	0.000	0.000	0.000	0.000
318	D	318	SER	0	-0.046	0.018	48.089	0.000	0.000	0.000	0.000	0.000	0.000
319	D	319	ILE	0	-0.082	-0.035	49.743	0.000	0.000	0.000	0.000	0.000	0.000

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