FMO DATABASE

FMODB ID: N987Q

Calculation Name: 2YSW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YSW

Chain ID: A

ChEMBL ID:

UniProt ID: O66440

Base Structure: X-ray

Registration Date: 2023-06-22

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2780902.028782
FMO2-HF: Nuclear repulsion	2694170.262256
FMO2-HF: Total energy	-86731.766526
FMO2-MP2: Total energy	-86987.746511

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.
-17.668	-6.094	19.026	-8.118	-22.478	-0.051

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 : -0.041 / q_NPA : -0.010

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	0.002	-0.019	3.172	-2.979	-0.278	0.166	-1.057	-1.810	-0.001
4	A	4	ALA	0	0.000	0.008	4.592	0.316	0.414	-0.001	-0.013	-0.084	0.000
5	A	5	VAL	0	-0.002	-0.011	7.936	0.056	0.056	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.033	-0.007	11.040	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.041	-0.017	14.079	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.805	-0.878	17.342	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.754	-0.858	20.958	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.049	-0.037	23.582	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.042	-0.030	23.048	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.014	0.008	19.131	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.066	0.028	20.916	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.881	-0.943	21.738	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.021	-0.033	18.450	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.002	0.013	16.392	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.801	0.884	16.976	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.839	0.902	17.379	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.012	-0.007	13.096	0.029	0.029	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.897	0.952	12.713	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.858	-0.909	14.212	0.100	0.100	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.820	0.904	12.967	-0.098	-0.098	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	-0.006	10.328	0.111	0.111	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.033	-0.007	8.306	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.791	-0.879	5.856	-0.995	-0.995	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.040	-0.030	7.553	0.110	0.110	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.028	0.025	10.165	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.913	-0.962	12.369	-0.402	-0.402	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.012	0.005	13.944	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.808	0.871	16.571	0.224	0.224	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.075	0.030	19.166	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.767	-0.842	21.160	-0.174	-0.174	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.096	-0.084	21.414	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.029	-0.004	20.826	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.098	-0.065	25.444	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.801	-0.893	28.128	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.029	-0.025	26.906	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.014	-0.016	28.616	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.067	0.024	28.559	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.003	-0.030	28.339	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.031	-0.003	26.371	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.008	-0.012	23.159	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.822	0.897	23.810	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.929	-0.953	24.575	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.872	0.931	21.593	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.012	-0.011	19.147	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.835	-0.905	20.230	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.755	-0.864	21.788	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.012	-0.001	15.528	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.840	0.909	16.719	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.078	-0.034	18.945	0.019	0.019	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.015	0.002	17.903	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.032	-0.019	16.540	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.051	-0.005	12.059	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.884	0.921	10.620	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.021	-0.005	13.155	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.038	-0.021	10.098	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.003	0.007	14.634	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.020	-0.036	15.699	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.027	0.018	18.742	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.854	0.948	15.917	0.306	0.306	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.020	21.867	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.001	-0.012	24.163	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.837	-0.898	25.692	-0.138	-0.138	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.829	-0.906	20.297	-0.254	-0.254	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.020	-0.015	20.592	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.029	0.001	22.146	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.853	0.932	23.402	0.109	0.109	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.806	-0.891	26.999	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.015	0.022	26.227	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.812	0.874	29.427	0.064	0.064	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.011	30.130	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.856	0.903	24.007	0.133	0.133	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.877	-0.926	27.253	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.836	-0.907	28.772	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.005	-0.004	25.667	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.034	-0.036	21.120	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.859	-0.934	24.703	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.922	-0.963	27.136	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.036	-0.024	23.801	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.002	-0.010	21.076	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.019	-0.007	20.790	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.011	-0.007	22.257	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.003	0.002	17.083	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.839	-0.891	13.648	0.056	0.056	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.005	-0.008	8.704	0.040	0.040	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.039	0.056	14.812	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.830	-0.881	14.724	-0.390	-0.390	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.015	0.005	17.038	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.708	-0.834	19.484	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.002	-0.015	20.752	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.045	-0.043	22.317	0.022	0.022	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.017	0.022	24.616	0.019	0.019	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.818	0.852	25.761	0.137	0.137	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.018	0.001	27.762	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.018	0.007	25.953	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.022	0.007	22.109	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.018	0.003	24.307	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.809	0.897	26.577	0.062	0.062	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.073	0.024	22.233	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.002	0.043	20.496	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.034	-0.031	23.060	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.052	0.035	24.578	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.016	-0.025	19.698	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.904	0.957	21.364	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.984	-0.980	22.356	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.010	0.006	22.579	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.030	-0.011	20.529	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.766	0.891	17.404	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.879	0.920	10.461	-0.280	-0.280	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.024	0.023	15.854	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.024	0.001	11.263	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.008	0.008	14.860	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.032	-0.049	15.672	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.024	0.024	16.635	0.044	0.044	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.030	-0.032	15.733	-0.101	-0.101	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.027	0.015	17.826	0.036	0.036	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.010	-0.017	17.621	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.920	-0.943	20.139	-0.158	-0.158	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.042	-0.031	20.663	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.011	0.016	17.033	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.034	0.025	18.658	0.026	0.026	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.072	0.035	21.050	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.097	0.021	21.360	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.026	-0.012	22.135	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.044	0.038	21.394	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.010	0.015	16.782	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.914	0.935	18.979	0.178	0.178	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.779	-0.876	20.962	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.020	0.008	17.975	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.007	0.005	14.635	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.877	0.922	18.216	0.167	0.167	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.817	-0.874	21.084	-0.112	-0.112	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.036	0.019	18.139	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.015	-0.049	13.209	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.778	0.889	18.912	0.137	0.137	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.051	-0.022	21.638	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.003	-0.001	19.965	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.009	0.006	16.707	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.074	-0.034	9.839	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.029	0.000	13.487	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.825	0.891	11.825	0.473	0.473	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.022	-0.009	12.524	0.083	0.083	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.020	0.013	12.079	-0.134	-0.134	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.022	-0.025	13.440	0.087	0.087	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.887	0.970	14.688	0.177	0.177	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.006	0.019	14.977	0.014	0.014	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.049	-0.040	16.861	0.019	0.019	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.027	0.006	18.639	0.026	0.026	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.067	0.009	14.422	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.879	-0.931	16.172	-0.280	-0.280	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.817	-0.896	17.388	-0.285	-0.285	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.029	-0.008	11.355	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.008	0.006	13.393	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.823	0.885	14.945	0.255	0.255	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.009	-0.004	11.967	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.006	-0.002	8.672	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.012	-0.007	12.277	0.023	0.023	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.048	-0.029	15.232	0.042	0.042	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.011	-0.012	12.999	0.025	0.025	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.968	0.981	13.067	0.332	0.332	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.031	-0.004	15.645	0.049	0.049	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.060	-0.020	17.757	0.034	0.034	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.914	-0.953	15.648	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.067	0.037	13.780	0.026	0.026	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.837	-0.901	8.565	0.265	0.265	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.858	0.935	9.005	0.390	0.390	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.007	0.022	7.819	-0.174	-0.174	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.017	-0.009	8.041	0.228	0.228	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.024	-0.022	6.561	-0.303	-0.303	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.034	0.036	9.528	0.155	0.155	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.065	-0.043	11.281	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.051	0.019	13.370	0.034	0.034	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.822	-0.937	13.729	-0.245	-0.245	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.037	-0.007	14.015	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.048	0.007	12.109	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.929	1.003	9.736	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.023	0.010	7.387	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.000	-0.013	6.483	-0.265	-0.265	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.918	0.969	4.803	0.244	0.244	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.020	0.026	2.007	-2.258	-2.075	3.944	-1.705	-2.422	-0.010
182	A	182	ALA	0	0.034	0.014	2.773	0.267	-0.767	1.285	0.891	-1.141	-0.009
183	A	183	GLY	0	0.046	0.018	4.872	0.154	0.154	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.005	0.010	2.204	-6.000	-4.235	8.586	-2.941	-7.411	-0.022
185	A	185	VAL	0	-0.011	-0.001	4.079	0.516	0.755	0.002	-0.060	-0.181	0.000
186	A	186	PHE	0	-0.082	-0.048	7.103	0.359	0.359	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.015	0.012	7.839	0.166	0.166	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.050	-0.014	5.433	0.393	0.393	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.038	-0.004	3.653	-1.417	-1.012	0.003	-0.057	-0.350	0.000
190	A	190	ILE	0	-0.030	-0.005	3.093	-1.428	-0.051	0.159	-0.827	-0.709	-0.007
191	A	191	THR	0	-0.029	-0.026	2.391	-0.752	0.204	2.168	-0.655	-2.468	-0.001
192	A	192	TYR	0	0.031	0.018	4.477	0.418	0.505	-0.001	-0.022	-0.063	0.000
193	A	193	CYS	0	-0.057	-0.023	7.147	0.157	0.157	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.009	-0.001	9.109	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.033	0.026	12.610	0.061	0.061	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.760	-0.865	14.486	0.102	0.102	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.867	0.896	15.368	-0.102	-0.102	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.032	0.023	13.303	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.017	-0.027	15.310	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.009	0.024	15.989	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.041	0.005	15.500	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.011	-0.009	12.917	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.066	-0.033	10.733	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.019	0.002	6.363	0.019	0.019	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.018	0.006	9.783	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.036	0.028	8.558	0.146	0.146	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.828	-0.920	9.217	0.426	0.426	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.863	-0.926	10.026	0.271	0.271	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.003	-0.006	3.593	-0.756	0.051	0.519	-0.246	-1.080	-0.002
210	A	210	VAL	0	0.003	0.019	5.365	1.220	1.406	-0.001	-0.010	-0.175	0.000
211	A	211	GLU	-1	-0.818	-0.879	7.414	0.656	0.656	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.028	-0.032	5.702	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.869	0.915	2.685	-1.407	0.941	1.227	-0.917	-2.658	0.002
214	A	214	LYS	1	0.862	0.930	4.904	-1.489	-1.425	0.001	-0.007	-0.057	0.000
215	A	215	LYS	1	0.797	0.895	7.964	-0.749	-0.749	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.028	-0.018	6.304	-0.301	-0.301	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.051	-0.046	2.625	-2.274	-0.882	0.969	-0.492	-1.869	-0.001
218	A	218	ARG	1	0.944	0.985	6.777	-0.179	-0.179	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.045	0.023	7.000	-0.041	-0.041	0.000	0.000	0.000	0.000

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