FMO DATABASE

FMODB ID: JLLL9

Calculation Name: 4FCU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FCU

Chain ID: A

ChEMBL ID:

UniProt ID: A3M4Z0

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3294448.648021
FMO2-HF: Nuclear repulsion	3194275.466111
FMO2-HF: Total energy	-100173.18191
FMO2-MP2: Total energy	-100463.663462

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.
-30.489	-17.56	14.081	-11.355	-15.656	-0.101

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 : -0.066 / q_NPA : -0.021

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	HIS	1	0.782	0.857	2.482	-4.226	-1.358	2.337	-1.640	-3.565	0.007
4	A	4	ILE	0	0.008	0.010	5.608	0.227	0.227	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.010	-0.006	9.265	0.062	0.062	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.020	0.013	11.696	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.033	-0.014	15.257	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.010	0.000	17.869	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.886	0.940	21.019	0.066	0.066	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.047	0.028	24.293	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.034	-0.013	27.447	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.029	0.023	28.819	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.027	0.019	30.366	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.785	0.879	32.860	0.053	0.053	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.010	0.029	31.222	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.003	-0.007	31.805	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.024	-0.003	29.847	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.861	0.951	26.594	0.079	0.079	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.041	0.021	23.791	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.012	-0.009	24.906	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.034	-0.001	27.292	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.023	-0.003	28.441	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.030	0.024	26.250	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.027	-0.033	28.941	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.933	-0.970	30.516	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.786	0.888	21.153	0.136	0.136	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.017	0.010	24.734	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.010	0.017	24.118	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.009	-0.010	19.063	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	-0.005	19.849	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.888	0.949	20.217	0.095	0.095	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.020	0.008	17.491	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.016	-0.009	14.948	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.843	-0.911	15.852	-0.209	-0.209	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.023	-0.017	17.565	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.010	-0.013	13.224	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.911	0.946	12.648	0.211	0.211	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.901	0.969	13.538	0.175	0.175	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.047	-0.006	11.182	0.048	0.048	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.903	-0.947	11.659	-0.419	-0.419	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.021	-0.008	8.112	0.048	0.048	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.037	-0.034	5.811	0.117	0.117	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.852	-0.927	2.283	-10.623	-5.972	4.815	-4.267	-5.199	-0.044
44	A	44	ASP	-1	-0.877	-0.913	3.283	-1.593	-0.601	0.079	-0.430	-0.641	-0.003
45	A	45	LEU	0	-0.005	0.003	5.688	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.057	-0.015	8.932	0.070	0.070	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.034	0.016	11.193	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.001	0.005	14.797	0.031	0.031	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.010	-0.040	16.305	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.894	-0.940	19.966	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.822	-0.929	22.905	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.877	-0.972	23.205	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.909	0.978	24.862	0.039	0.039	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.014	-0.002	20.895	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.012	-0.002	20.324	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.953	-0.978	20.890	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.011	-0.002	22.665	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.008	-0.003	17.824	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.931	0.967	16.934	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.049	-0.006	19.230	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.857	-0.920	19.310	-0.118	-0.118	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.079	-0.046	16.993	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.060	-0.024	13.897	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.824	-0.889	10.101	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.029	-0.017	12.982	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.022	-0.017	12.039	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	-0.016	15.215	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.028	-0.009	17.048	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.003	-0.022	19.549	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.008	0.006	22.566	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.987	-0.985	25.577	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.011	0.018	22.728	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.035	-0.031	23.609	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.023	0.023	21.749	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.016	-0.032	19.858	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.009	-0.014	16.724	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.885	-0.958	16.627	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.910	0.966	17.378	0.095	0.095	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.004	0.011	12.664	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.012	-0.008	12.423	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.886	-0.939	13.510	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.009	-0.009	10.471	0.042	0.042	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.017	0.003	8.973	0.089	0.089	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.911	0.969	9.906	0.123	0.123	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.055	-0.028	12.685	0.066	0.066	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.822	0.888	7.611	-0.182	-0.182	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.035	0.003	8.186	0.315	0.315	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.009	-0.013	4.637	-0.641	-0.202	0.007	-0.067	-0.380	0.000
89	A	89	ASP	-1	-0.833	-0.916	4.610	-1.107	-0.988	-0.001	-0.007	-0.111	0.000
90	A	90	ALA	0	-0.018	-0.023	5.786	-0.571	-0.571	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.932	-0.962	5.587	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.816	-0.898	2.083	-13.665	-10.306	6.838	-4.826	-5.371	-0.061
93	A	93	ILE	0	-0.058	-0.041	3.397	1.857	2.358	0.006	-0.118	-0.389	0.000
94	A	94	ILE	0	0.012	0.007	5.645	-0.678	-0.678	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.019	-0.009	8.178	0.194	0.194	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.042	-0.018	11.132	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.030	0.011	13.323	0.029	0.029	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.038	0.008	15.759	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.041	0.016	18.975	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.940	-0.979	20.565	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.880	-0.955	20.604	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.014	-0.017	20.882	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.002	-0.001	22.427	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.010	0.017	16.906	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.028	0.016	19.568	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.081	0.033	16.012	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.065	-0.058	15.745	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.006	0.005	17.192	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.013	0.016	11.856	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.046	-0.047	11.133	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.002	0.007	13.252	0.034	0.034	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.030	-0.006	13.161	0.036	0.036	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.059	0.035	9.197	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.854	0.924	11.082	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.028	0.011	12.728	0.052	0.052	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.026	-0.008	9.739	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.045	-0.021	8.513	0.067	0.067	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.858	-0.923	11.224	0.218	0.218	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.784	0.910	14.419	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.060	0.020	13.237	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.078	-0.052	14.271	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.090	-0.022	15.651	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.023	-0.015	13.311	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.001	0.010	12.558	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.054	-0.037	14.011	0.030	0.030	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.019	-0.008	15.741	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.016	0.006	18.359	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.071	-0.032	21.039	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.780	-0.879	24.827	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.005	-0.007	27.696	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.002	0.014	31.287	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.001	-0.016	34.002	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.043	0.028	37.360	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.008	-0.006	38.803	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.896	-0.955	40.763	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.982	-1.005	35.507	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.009	-0.006	35.514	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.023	-0.026	37.256	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.931	0.989	37.180	0.036	0.036	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.889	-0.938	35.921	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.016	-0.010	33.702	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.034	-0.001	31.626	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.007	0.008	27.259	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.822	0.911	29.418	0.033	0.033	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.007	-0.004	25.279	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.034	0.005	28.619	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.049	0.017	25.780	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.024	0.022	25.373	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.934	0.950	27.450	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.040	-0.026	24.345	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.013	-0.012	20.919	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.802	-0.885	20.845	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.018	-0.004	22.238	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.068	-0.039	24.063	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.029	-0.039	27.106	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.031	0.011	22.282	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.032	-0.065	28.118	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.859	0.927	29.592	0.044	0.044	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.001	0.009	33.667	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.036	-0.018	35.258	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.047	0.012	31.585	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.050	-0.002	33.984	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.001	-0.005	36.379	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.865	-0.932	40.030	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.903	0.926	42.573	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.903	-0.953	45.520	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.023	0.011	45.865	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.034	0.005	45.860	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.915	0.936	47.349	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.991	0.973	48.767	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.917	-0.931	51.924	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.966	-0.995	50.720	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.076	-0.025	46.367	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.038	0.013	44.628	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.053	-0.018	37.442	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.011	0.017	36.328	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.005	-0.022	37.487	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.030	-0.014	33.846	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.024	0.024	33.982	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.006	-0.005	28.691	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.890	0.928	27.264	0.069	0.069	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.027	-0.014	21.104	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.012	-0.003	22.389	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.033	0.025	21.636	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.022	0.001	15.566	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.029	-0.038	15.413	0.031	0.031	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.042	0.022	10.729	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.009	-0.008	10.748	0.115	0.115	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.920	0.965	7.931	-0.296	-0.296	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.008	-0.003	6.357	0.185	0.185	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.026	0.008	8.868	0.132	0.132	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.041	0.024	11.116	0.059	0.059	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.022	-0.012	10.544	0.041	0.041	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.013	-0.005	11.187	0.033	0.033	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.863	-0.938	14.681	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.028	-0.006	16.631	0.016	0.016	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.054	-0.036	17.615	0.011	0.011	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.135	-0.072	19.238	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.007	0.009	18.463	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.940	-0.972	23.640	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.057	-0.022	26.139	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.019	0.014	26.877	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.926	0.920	28.280	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.006	-0.019	29.607	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.737	-0.831	25.529	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.886	0.954	28.627	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.131	-0.051	31.365	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.707	-0.802	30.403	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.035	0.008	29.907	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.028	-0.018	26.349	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.733	-0.857	21.406	-0.088	-0.088	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.082	0.038	21.162	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.041	-0.020	22.095	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.885	0.948	22.115	0.053	0.053	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.020	0.018	18.326	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.043	-0.021	20.974	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.822	-0.930	23.598	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.045	-0.017	22.182	0.009	0.009	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.005	0.007	22.640	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.036	0.056	16.486	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.872	0.934	18.703	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.038	0.015	17.709	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.023	0.006	16.429	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.032	-0.032	18.459	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.015	-0.009	20.509	0.016	0.016	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.030	0.021	22.190	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.011	0.011	21.970	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.917	-0.943	19.743	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.005	-0.002	23.028	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.009	-0.007	24.383	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.026	0.014	21.108	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.075	-0.036	23.880	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.003	0.000	25.598	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.091	0.066	25.715	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.070	-0.040	26.452	0.010	0.010	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.802	-0.944	28.062	-0.067	-0.067	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.050	-0.027	30.500	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.035	-0.003	33.357	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.038	0.026	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.821	-0.905	31.351	-0.064	-0.064	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.015	0.000	29.380	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.869	-0.935	32.616	-0.053	-0.053	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.848	0.925	30.734	0.068	0.068	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.015	-0.019	28.139	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.017	0.012	31.972	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.047	-0.008	34.035	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.079	-0.018	30.032	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.013	0.005	32.524	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.075	0.043	29.672	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.853	-0.946	28.880	-0.079	-0.079	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.120	-0.054	27.807	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.031	-0.025	24.922	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-1.022	-0.992	23.908	-0.111	-0.111	0.000	0.000	0.000	0.000

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