FMO DATABASE

FMODB ID: 851LY

Calculation Name: 1I60-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I60

Chain ID: A

ChEMBL ID:

UniProt ID: P42419

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4141851.029243
FMO2-HF: Nuclear repulsion	4030529.985903
FMO2-HF: Total energy	-111321.04334
FMO2-MP2: Total energy	-111645.688262

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.
-26.623	-16.753	30.875	-13.513	-27.232	-0.096

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 : -0.053 / q_NPA : -0.007

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	LEU	0	0.024	0.002	2.804	-4.074	-1.139	0.390	-1.622	-1.703	-0.005
4	A	4	CYS	0	-0.055	-0.015	5.159	0.134	0.203	-0.001	-0.004	-0.064	0.000
5	A	5	PHE	0	0.050	0.015	7.995	0.169	0.169	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.008	-0.031	11.323	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.755	-0.909	13.862	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.036	0.030	17.173	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.003	-0.005	14.328	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.067	-0.055	17.471	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.031	0.004	20.252	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.919	-0.964	22.496	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.061	-0.036	22.326	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.022	-0.040	21.139	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.008	0.020	23.485	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.109	0.066	19.443	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.831	0.910	21.144	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.004	0.009	22.566	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.716	-0.834	17.959	0.037	0.037	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.009	0.009	17.134	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.976	-0.963	18.169	0.058	0.058	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.003	-0.013	18.703	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.024	-0.015	13.579	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.771	-0.875	14.093	0.096	0.096	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.799	0.891	16.066	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.048	-0.034	14.636	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.014	-0.004	12.970	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.048	-0.038	9.267	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.769	-0.868	6.722	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.044	-0.024	6.831	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.032	0.008	10.241	0.038	0.038	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.777	-0.852	11.569	-0.174	-0.174	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.004	0.005	14.084	0.031	0.031	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.885	0.912	17.853	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.018	-0.006	20.487	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.015	0.004	21.913	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.789	-0.868	23.383	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.736	0.855	21.027	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.029	0.016	22.730	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.019	-0.021	24.456	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.910	-0.937	26.519	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.015	0.000	24.259	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.028	-0.018	27.126	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.785	0.897	29.566	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.941	-0.972	30.309	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.005	0.026	28.260	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.038	-0.043	30.150	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.046	-0.006	25.435	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.871	-0.941	25.810	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.839	-0.887	26.908	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.058	-0.010	20.705	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.016	0.006	22.115	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.876	-0.948	22.467	0.046	0.046	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.049	-0.013	18.588	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.049	0.007	16.430	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.067	-0.024	18.673	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.084	-0.058	21.136	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.796	0.901	18.135	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.081	-0.046	10.077	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.010	0.007	12.401	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.794	0.897	12.493	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.048	0.031	13.049	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.024	-0.018	8.353	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.010	-0.031	12.120	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.005	0.014	14.664	0.034	0.034	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.023	-0.033	15.668	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.034	-0.001	17.914	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.003	0.029	20.275	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.019	-0.012	22.628	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.020	-0.010	24.505	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.073	0.020	21.560	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	0.003	25.848	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.023	-0.049	27.909	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.844	0.951	29.690	0.077	0.077	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.858	-0.935	32.978	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.896	-0.947	35.497	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.825	0.907	36.767	0.046	0.046	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.018	-0.002	33.856	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.005	-0.004	31.685	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.034	0.010	32.102	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.883	-0.922	32.134	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.020	0.028	26.767	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.019	0.002	28.216	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.081	-0.050	30.137	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.907	-0.962	26.131	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.063	0.009	21.487	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.842	0.924	26.016	0.073	0.073	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.003	0.014	28.434	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.010	-0.006	22.744	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.015	0.033	21.464	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.744	-0.841	24.365	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.029	0.000	22.746	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.032	-0.023	20.174	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.804	0.886	21.153	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.077	-0.047	23.605	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.030	-0.015	20.631	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.018	0.005	18.746	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.064	-0.020	16.094	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.900	0.967	8.902	0.699	0.699	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.038	-0.048	9.338	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.028	0.012	15.318	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.008	0.011	14.215	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.021	-0.005	16.838	0.032	0.032	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.067	0.032	19.091	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.002	-0.001	20.329	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.043	-0.022	23.411	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.028	0.026	25.390	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.028	-0.021	27.918	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.864	-0.922	31.564	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.097	-0.039	34.239	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.970	0.975	33.347	0.046	0.046	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.022	0.018	31.661	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.003	0.005	32.368	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.966	0.953	25.337	0.139	0.139	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.819	-0.905	29.218	-0.119	-0.119	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.920	-0.945	31.412	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.016	-0.003	26.458	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.833	0.918	25.773	0.135	0.135	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.853	0.923	26.941	0.092	0.092	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.061	0.043	29.159	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.000	-0.029	24.106	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.003	-0.004	24.782	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.913	-0.948	26.061	-0.106	-0.106	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.017	-0.013	26.464	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.002	-0.008	20.812	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.029	-0.016	24.067	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.804	-0.905	26.430	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.025	-0.020	23.348	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.002	-0.023	22.452	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.832	-0.908	23.941	-0.110	-0.110	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.107	-0.046	26.541	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.038	0.017	21.812	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.831	-0.901	23.457	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.121	-0.062	24.706	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.091	-0.071	23.218	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.044	-0.007	20.763	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.020	0.000	18.068	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.770	0.883	14.517	0.340	0.340	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.019	-0.011	16.895	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.001	-0.007	12.918	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.005	0.000	14.910	0.040	0.040	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.843	-0.923	14.913	-0.190	-0.190	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.041	-0.032	13.655	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.071	0.021	17.323	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.011	0.015	19.104	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.045	0.008	20.271	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.020	-0.016	23.958	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.069	-0.039	27.148	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.018	0.032	23.587	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.035	-0.025	25.856	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.020	-0.038	20.641	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.037	0.015	21.187	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.022	0.014	19.181	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.043	0.020	12.093	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.829	-0.895	16.784	-0.267	-0.267	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.042	-0.019	19.267	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.058	0.025	17.408	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.044	0.044	15.392	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.820	-0.884	17.968	-0.149	-0.149	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.030	0.000	21.211	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.049	0.026	16.176	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.063	-0.059	17.993	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.105	-0.057	20.920	0.020	0.020	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.025	-0.007	21.650	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.101	-0.041	21.199	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.822	0.893	21.020	0.155	0.155	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.813	-0.905	17.014	-0.321	-0.321	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.016	0.010	16.927	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.031	0.009	17.651	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.038	0.015	13.953	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.069	-0.029	12.141	0.058	0.058	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.005	-0.006	10.666	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.033	-0.010	7.539	0.046	0.046	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.770	-0.871	9.673	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.035	0.003	9.778	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.080	0.043	11.687	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.004	-0.005	15.222	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.083	-0.045	13.182	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.003	0.004	15.225	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.035	0.018	17.115	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.060	-0.026	19.521	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.025	-0.009	20.005	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.036	-0.014	16.262	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.009	-0.010	17.269	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.055	0.022	12.013	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.820	-0.906	14.625	-0.274	-0.274	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.050	-0.044	16.916	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.018	0.007	9.202	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.852	0.906	12.356	0.190	0.190	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.113	-0.061	13.675	0.018	0.018	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.003	12.334	0.035	0.035	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.777	-0.891	13.207	-0.581	-0.581	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.063	0.029	9.436	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.767	0.864	7.290	1.193	1.193	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.893	0.949	11.018	0.452	0.452	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.029	0.008	7.140	0.096	0.096	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.059	-0.015	8.713	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.018	0.014	7.409	-0.143	-0.143	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.022	-0.021	3.827	-0.484	-0.094	0.012	-0.075	-0.327	0.000
200	A	200	HIS	1	0.783	0.874	6.751	0.493	0.493	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.009	-0.012	6.669	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.814	-0.924	9.177	0.087	0.087	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.703	-0.867	12.361	0.189	0.189	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.030	-0.026	15.148	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.823	-0.893	18.762	0.045	0.045	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.917	-0.960	21.919	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.075	-0.025	23.107	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.024	-0.021	24.132	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.054	0.024	21.952	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.053	-0.025	24.277	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.104	-0.069	26.314	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.037	0.013	20.880	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.046	-0.055	23.689	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.806	-0.907	19.356	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.922	-0.931	20.703	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.803	-0.930	22.213	0.018	0.018	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.727	0.851	14.439	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.015	-0.020	17.855	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	TRP	0	-0.002	-0.015	14.749	0.028	0.028	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.015	-0.011	10.564	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.001	0.001	12.721	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.118	-0.059	14.733	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.013	0.007	17.436	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.044	-0.010	18.530	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.043	0.002	12.933	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.865	-0.927	14.054	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.004	-0.022	9.716	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.861	-0.893	8.971	0.113	0.113	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.004	-0.001	9.954	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.008	0.019	8.264	-0.101	-0.101	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.008	0.002	3.960	-0.471	-0.250	0.001	-0.035	-0.187	0.000
232	A	232	SER	0	-0.010	-0.008	5.970	-0.396	-0.396	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.001	0.002	8.763	-0.110	-0.110	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.017	-0.007	3.816	-0.272	-0.102	0.001	-0.022	-0.150	0.000
235	A	235	LYS	1	0.845	0.913	5.972	0.659	0.659	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.994	-0.993	6.687	-0.322	-0.322	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.034	0.006	8.686	0.046	0.046	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.030	-0.007	8.249	0.086	0.086	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.048	-0.024	2.779	-1.140	-0.288	0.240	-0.296	-0.796	-0.003
240	A	240	SER	0	0.006	-0.025	2.196	-0.710	-0.435	2.450	-1.231	-1.494	0.001
241	A	241	ASP	-1	-0.914	-0.950	2.438	-6.118	-4.134	3.464	-1.446	-4.001	-0.031
242	A	242	VAL	0	-0.040	-0.024	2.814	-3.213	-0.393	1.123	-1.792	-2.151	-0.017
243	A	243	VAL	0	0.027	0.016	2.388	-0.583	-0.632	4.986	-0.962	-3.974	-0.003
244	A	244	SER	0	-0.062	-0.060	4.356	-0.916	-0.915	0.011	0.048	-0.059	0.001
245	A	245	VAL	0	0.009	0.020	7.775	0.150	0.150	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.824	-0.901	10.580	-0.130	-0.130	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.020	-0.014	13.938	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.007	-0.003	17.048	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.769	0.894	20.556	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.065	0.019	22.449	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.958	-0.970	24.098	0.071	0.071	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.048	-0.003	18.388	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.001	-0.003	20.869	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.856	0.945	24.562	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.039	0.007	21.147	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.031	-0.051	24.391	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.068	0.025	21.412	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.804	-0.865	19.739	0.091	0.091	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.812	-0.877	19.176	0.089	0.089	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.019	0.032	18.961	0.018	0.018	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.022	0.016	14.670	0.027	0.027	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.021	-0.007	14.327	0.017	0.017	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.048	-0.031	14.836	0.030	0.030	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.035	0.040	12.947	0.048	0.048	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.820	0.930	9.674	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.823	0.878	10.303	-0.166	-0.166	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.005	-0.017	12.075	0.068	0.068	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.055	0.026	6.428	0.112	0.112	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.020	-0.016	7.271	0.345	0.345	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.856	-0.889	8.465	0.393	0.393	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.009	0.001	8.826	-0.105	-0.105	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.069	0.023	2.896	0.204	-0.824	3.408	-0.537	-1.843	0.003
273	A	273	SER	0	-0.061	-0.049	5.947	-0.240	-0.162	-0.001	-0.006	-0.071	0.000
274	A	274	LYS	1	0.825	0.920	7.030	-0.635	-0.635	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.058	-0.044	5.792	-0.289	-0.289	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.012	-0.012	2.499	-5.137	-2.805	4.520	-1.534	-5.318	-0.012
277	A	277	SER	0	-0.002	-0.001	4.042	-0.108	0.475	0.000	-0.208	-0.376	0.000
278	A	278	MET	0	0.013	0.027	1.891	-4.766	-6.529	10.271	-3.791	-4.718	-0.030

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