FMO DATABASE

FMODB ID: QVV4Y

Calculation Name: 5EWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EWT

Chain ID: A

ChEMBL ID:

UniProt ID: F0NG49

Base Structure: X-ray

Registration Date: 2023-09-21

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3543552.783247
FMO2-HF: Nuclear repulsion	3443647.025444
FMO2-HF: Total energy	-99905.757803
FMO2-MP2: Total energy	-100197.647138

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.
-19.869	-6.376	8.014	-8.22	-13.288	-0.069

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 : -0.070 / q_NPA : -0.022

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	ILE	0	-0.017	-0.007	3.651	-1.637	0.381	0.050	-0.708	-1.359	0.003
4	A	4	VAL	0	0.021	0.011	5.558	-0.535	-0.535	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.026	0.019	9.093	0.074	0.074	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.015	-0.018	12.325	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.031	0.034	15.640	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.040	0.016	17.638	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.039	-0.020	20.398	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.015	-0.010	23.805	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.042	0.006	20.434	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.901	0.934	23.895	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.029	0.004	26.852	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.010	0.000	27.524	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.010	0.000	25.199	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.805	0.897	22.213	-0.154	-0.154	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.864	0.906	21.835	-0.108	-0.108	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.019	-0.009	21.382	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.008	0.000	16.747	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.021	0.005	16.926	0.028	0.028	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.768	-0.852	17.351	0.153	0.153	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.029	-0.008	12.795	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.037	-0.024	11.833	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.875	-0.942	12.806	0.205	0.205	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.116	-0.060	14.609	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.101	-0.050	9.681	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.007	-0.006	7.190	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.006	0.013	5.891	0.179	0.179	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.772	-0.873	2.208	-7.315	-1.959	1.874	-3.499	-3.732	-0.037
30	A	30	VAL	0	-0.019	-0.017	4.075	0.298	0.486	-0.001	-0.020	-0.167	0.000
31	A	31	ILE	0	0.014	0.010	5.981	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.070	-0.010	8.746	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.032	0.005	11.996	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.005	-0.033	14.608	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.855	-0.933	18.707	0.181	0.181	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.041	0.023	18.891	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.804	0.880	21.744	-0.207	-0.207	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.008	0.005	24.349	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.833	-0.915	25.021	0.136	0.136	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.026	-0.001	19.031	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.020	0.010	21.721	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.033	-0.004	18.926	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.008	0.008	19.071	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.779	-0.877	19.230	0.174	0.174	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.041	-0.005	14.611	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.012	0.001	15.545	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.023	-0.002	17.545	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.059	-0.001	14.447	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.009	0.001	14.081	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.101	-0.074	8.252	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.788	-0.871	12.113	0.254	0.254	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.001	-0.015	12.905	0.066	0.066	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.018	0.002	12.737	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.029	0.010	16.226	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.038	-0.011	19.124	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.036	0.010	21.226	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.006	0.017	24.162	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.875	0.925	26.712	-0.173	-0.173	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.868	0.948	30.044	-0.134	-0.134	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.996	0.986	31.134	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.003	-0.011	32.455	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.031	0.012	27.918	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.069	-0.020	24.361	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.032	0.034	22.764	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.016	0.005	17.254	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.055	-0.028	15.852	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.006	0.003	10.529	0.023	0.023	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.002	0.018	10.969	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.008	-0.022	7.898	0.250	0.250	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.927	0.979	6.656	-0.331	-0.331	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.038	-0.001	2.932	-0.519	-0.124	0.073	-0.115	-0.353	0.000
72	A	72	LYS	1	0.867	0.923	7.620	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.070	-0.032	10.612	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.021	-0.014	11.670	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.023	-0.021	13.880	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.012	-0.005	14.279	0.082	0.082	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.007	0.007	16.373	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.859	0.923	18.076	-0.223	-0.223	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.015	0.005	20.439	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.043	-0.034	21.086	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.084	-0.045	23.667	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.063	0.037	26.807	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.892	0.926	28.341	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.858	-0.915	30.302	0.129	0.129	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.051	0.018	25.932	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.759	-0.867	24.892	0.226	0.226	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.853	-0.902	26.337	0.145	0.145	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.802	-0.859	27.147	0.149	0.149	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.014	0.001	23.663	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.871	0.913	21.862	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.069	0.028	18.573	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.030	-0.006	14.324	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.008	0.012	13.949	0.084	0.084	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.008	0.005	9.192	-0.107	-0.107	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.767	-0.846	11.340	0.419	0.419	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.018	0.007	5.512	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.919	0.938	8.598	0.174	0.174	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.806	-0.885	7.421	-0.237	-0.237	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.035	0.009	4.162	-0.262	-0.114	-0.001	-0.027	-0.120	0.000
100	A	100	TYR	0	-0.010	-0.010	9.648	0.084	0.084	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.012	-0.009	6.783	0.122	0.122	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.016	-0.017	10.197	-0.146	-0.146	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.012	0.009	12.999	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.019	-0.004	14.339	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.006	-0.006	17.725	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.011	0.018	18.946	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.040	-0.012	23.043	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.856	0.888	26.666	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.022	0.014	28.551	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.029	0.024	31.689	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.798	-0.882	33.973	0.099	0.099	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.047	-0.013	36.163	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.027	-0.004	34.581	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.832	-0.917	36.093	0.096	0.096	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.790	0.862	30.115	-0.136	-0.136	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.032	0.018	32.161	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.845	-0.920	32.609	0.096	0.096	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.062	-0.041	28.985	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.773	0.884	25.253	-0.160	-0.160	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.013	-0.012	28.212	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.866	0.924	29.604	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.017	0.003	21.620	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.012	-0.006	24.751	0.028	0.028	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.022	0.014	25.031	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.895	-0.939	26.233	0.152	0.152	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.057	-0.029	18.695	0.017	0.017	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.781	-0.869	21.369	0.172	0.172	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.020	-0.024	22.749	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.055	-0.021	17.639	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.011	-0.007	17.290	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.019	0.009	19.221	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.891	0.950	21.709	-0.202	-0.202	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.033	-0.016	16.021	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.786	0.870	17.026	-0.155	-0.155	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.899	0.959	18.321	-0.160	-0.160	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.051	-0.004	18.063	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.791	0.871	12.473	-0.325	-0.325	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.045	0.031	11.675	0.025	0.025	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.011	-0.012	12.629	0.108	0.108	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.002	0.010	6.809	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.014	-0.002	10.983	0.053	0.053	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.012	-0.005	10.442	0.133	0.133	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.071	0.029	13.181	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.811	-0.897	15.918	0.208	0.208	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.047	-0.011	16.490	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.070	-0.037	21.339	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.007	0.009	23.706	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.026	0.040	23.631	0.013	0.013	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.006	0.024	22.329	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.047	0.009	25.099	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.079	0.029	27.052	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.022	23.983	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.767	-0.866	22.820	0.095	0.095	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.041	-0.003	25.225	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.019	0.008	28.230	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.018	-0.006	30.868	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.006	0.002	32.741	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.794	-0.885	33.689	0.056	0.056	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.068	-0.048	35.674	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.053	-0.047	37.618	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.009	0.019	32.967	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.030	-0.012	31.122	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.010	0.003	28.380	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.049	-0.029	28.456	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.038	0.007	31.119	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.062	0.009	31.598	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.021	0.025	32.044	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.741	-0.842	28.174	0.135	0.135	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.829	0.899	27.391	-0.074	-0.074	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.021	-0.027	27.513	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.058	-0.030	21.368	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.006	0.005	19.098	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.024	-0.036	23.345	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.052	-0.027	25.099	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.039	0.025	17.803	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.025	-0.019	18.792	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.071	-0.041	21.397	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.035	-0.009	22.097	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.027	20.248	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.052	-0.042	15.805	0.035	0.035	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.011	0.009	14.237	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.767	-0.866	14.448	0.223	0.223	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.011	-0.024	10.115	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.015	0.008	13.188	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.809	0.887	15.058	-0.086	-0.086	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.007	-0.014	13.215	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.007	0.002	9.996	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.031	-0.004	13.317	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.015	0.014	17.621	0.034	0.034	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.019	-0.025	20.763	0.025	0.025	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.001	0.019	19.185	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.904	0.963	21.666	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.819	0.895	16.486	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.025	0.013	21.896	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.027	-0.042	19.365	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.031	-0.010	21.174	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.027	-0.007	21.817	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.025	0.018	27.561	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.019	-0.016	26.274	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.047	-0.007	30.751	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.018	0.006	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.842	0.890	34.084	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.019	0.027	31.644	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.925	0.951	21.849	-0.146	-0.146	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.832	-0.888	28.236	0.048	0.048	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.917	0.949	30.060	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.006	0.014	25.474	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.037	-0.023	28.473	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.024	-0.007	27.246	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.035	-0.006	26.149	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.758	0.843	17.874	-0.133	-0.133	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.017	-0.002	21.857	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.809	-0.843	16.889	0.291	0.291	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.053	-0.025	15.774	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.001	0.010	12.554	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.017	0.000	8.970	0.146	0.146	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.030	0.015	12.217	-0.069	-0.069	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.834	-0.901	13.343	0.052	0.052	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.779	-0.894	13.881	0.130	0.130	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.060	-0.036	8.506	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.889	0.949	10.083	0.102	0.102	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.864	-0.930	11.725	-0.334	-0.334	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.785	0.887	4.724	0.655	0.746	-0.001	-0.001	-0.089	0.000
224	A	225	ILE	0	-0.017	0.002	6.762	-0.471	-0.471	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.905	0.970	3.200	1.981	2.386	0.020	-0.070	-0.355	0.000
226	A	227	MET	0	-0.034	-0.024	6.420	0.237	0.237	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.047	0.025	7.843	0.107	0.107	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.797	-0.886	10.513	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.023	-0.014	13.062	0.087	0.087	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.017	0.002	11.713	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.040	-0.002	16.051	0.014	0.014	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.890	-0.927	18.779	0.078	0.078	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.045	-0.005	16.202	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	235	GLN	0	-0.037	-0.020	19.685	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.065	0.016	21.704	0.016	0.016	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.078	-0.054	21.694	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.765	-0.862	23.701	0.165	0.165	0.000	0.000	0.000	0.000
238	A	239	HIS	1	0.820	0.881	20.004	-0.235	-0.235	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.029	0.001	18.936	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.025	-0.003	13.908	0.021	0.021	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.021	-0.003	12.624	-0.054	-0.054	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.017	-0.019	7.483	0.118	0.118	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.000	0.000	6.198	-0.169	-0.169	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.842	-0.924	2.542	-4.176	-2.768	2.486	-1.182	-2.712	-0.009
245	A	246	LEU	0	-0.012	-0.018	2.460	-1.154	0.648	0.642	-0.878	-1.566	0.002
246	A	247	THR	0	0.022	0.008	2.308	-6.796	-5.114	2.872	-1.720	-2.835	-0.028

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