FMO DATABASE

FMODB ID: 14RKZ

Calculation Name: 2FSK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FSK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HKL4

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4545509.467297
FMO2-HF: Nuclear repulsion	4424427.157584
FMO2-HF: Total energy	-121082.309714
FMO2-MP2: Total energy	-121439.861821

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.
-12.108	-5.85	8.055	-5.249	-9.063	-0.036

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 : -0.044 / q_NPA : -0.026

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	VAL	0	0.008	0.009	3.465	-2.156	-0.336	0.036	-0.801	-1.055	0.001
4	A	4	VAL	0	-0.020	0.002	5.531	0.633	0.633	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.001	0.006	8.821	-0.112	-0.112	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.014	-0.018	12.008	0.087	0.087	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.803	-0.885	14.402	-0.341	-0.341	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.005	0.011	17.555	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.072	0.031	20.102	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.061	-0.045	23.634	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.032	-0.003	26.770	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.875	-0.941	24.357	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.006	-0.004	18.771	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.805	0.897	19.150	0.280	0.280	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.001	-0.007	13.114	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.052	-0.010	13.174	0.082	0.082	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.062	0.013	11.435	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.015	0.011	7.192	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.869	-0.938	9.554	0.100	0.100	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.019	-0.004	12.523	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.838	0.928	14.454	0.028	0.028	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.863	0.920	15.862	0.060	0.060	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.054	-0.026	16.207	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.018	0.002	19.395	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.032	-0.011	18.859	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.016	0.013	23.902	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.002	-0.005	23.925	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.867	0.925	25.268	0.108	0.108	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.024	-0.024	25.054	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.012	0.004	27.450	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.032	0.014	29.288	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.057	-0.023	29.450	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.881	-0.947	31.358	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.053	0.001	31.157	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.848	-0.926	32.111	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.078	-0.041	31.585	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.089	0.026	24.798	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.013	0.007	26.821	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.003	-0.002	28.612	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.081	0.033	25.065	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.003	-0.002	24.537	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.863	0.936	25.679	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.027	-0.023	27.738	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.038	0.027	23.178	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.038	-0.004	25.443	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.008	0.013	19.531	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.010	-0.001	22.061	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.044	0.018	18.382	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.829	-0.888	20.304	-0.171	-0.171	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.011	0.000	22.282	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.036	-0.019	23.578	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.082	-0.015	26.444	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.072	-0.060	26.406	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.847	0.909	26.172	0.054	0.054	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.049	-0.021	20.798	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.030	0.020	25.990	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.012	-0.052	21.528	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.036	0.031	25.714	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.943	0.958	26.383	0.058	0.058	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.003	-0.016	29.241	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.023	0.053	28.710	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.009	-0.030	30.773	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.032	0.023	34.308	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.031	-0.044	36.702	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.021	0.016	34.003	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.071	-0.008	31.061	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.844	0.916	28.587	0.163	0.163	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.046	0.012	27.804	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.027	0.018	24.263	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.072	-0.046	26.697	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.008	-0.011	27.261	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.810	-0.894	24.080	-0.233	-0.233	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.041	0.019	20.530	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.901	0.982	21.329	0.226	0.226	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.023	0.003	15.496	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.045	0.025	18.639	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.063	-0.028	20.605	0.030	0.030	0.000	0.000	0.000	0.000
78	A	78	LYN	0	0.060	0.030	22.237	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.884	-0.948	24.210	-0.206	-0.206	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.043	0.032	20.142	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.037	0.030	16.997	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.037	0.006	18.773	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.006	0.001	20.112	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.000	0.008	14.085	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.023	0.016	15.209	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.006	-0.006	16.327	0.019	0.019	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.001	0.000	15.392	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.004	0.002	10.125	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.013	0.015	13.265	0.051	0.051	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.864	-0.921	16.015	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.110	-0.061	11.915	0.028	0.028	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.024	-0.001	13.678	0.043	0.043	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.015	-0.009	7.559	0.080	0.080	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.030	-0.033	11.329	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	0.005	12.719	0.072	0.072	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.825	-0.897	15.664	0.282	0.282	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.002	-0.006	16.596	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.066	-0.044	11.848	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.053	-0.019	9.526	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.014	-0.008	5.819	0.226	0.226	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.803	-0.905	2.466	-5.852	-5.874	5.961	-2.361	-3.578	-0.020
102	A	102	LEU	0	-0.048	-0.022	2.848	-2.558	-0.421	0.451	-1.084	-1.503	-0.012
103	A	103	VAL	0	-0.010	-0.002	2.342	-1.168	-0.487	1.295	-0.468	-1.508	-0.001
104	A	104	ILE	0	-0.003	-0.004	4.811	0.305	0.324	-0.001	-0.005	-0.013	0.000
105	A	105	GLY	0	0.048	0.024	8.385	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.079	-0.086	10.526	0.117	0.117	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.062	0.007	14.116	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.059	-0.028	17.553	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.067	0.037	21.074	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.056	0.019	24.514	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.003	0.011	25.533	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.017	-0.010	25.521	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.018	0.003	18.396	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.847	-0.937	22.044	-0.354	-0.354	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.046	-0.029	22.235	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.849	-0.944	21.656	-0.346	-0.346	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.020	-0.003	16.990	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.783	0.887	17.753	0.324	0.324	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.048	0.010	18.891	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.032	-0.001	16.520	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.868	0.904	12.108	0.912	0.912	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.837	-0.895	14.870	-0.463	-0.463	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.001	0.007	16.913	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.037	-0.028	12.805	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.829	-0.884	9.595	-1.306	-1.306	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.031	-0.023	7.825	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.828	0.927	9.685	0.881	0.881	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.022	0.012	9.854	-0.106	-0.106	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.057	-0.020	11.804	0.080	0.080	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.035	0.013	13.509	0.039	0.039	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.011	-0.005	15.408	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.027	-0.002	17.773	0.038	0.038	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.053	0.004	20.812	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.063	-0.037	22.270	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.937	-0.971	23.806	0.038	0.038	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.013	0.004	24.792	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.799	-0.862	17.612	0.103	0.103	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.003	-0.012	17.518	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.783	0.886	13.837	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.016	-0.012	12.318	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.002	-0.002	9.075	0.097	0.097	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.025	-0.019	5.172	0.056	0.056	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.009	0.005	6.165	-0.386	-0.386	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.014	-0.010	2.515	-1.366	-0.264	0.278	-0.413	-0.967	-0.003
145	A	145	ARG	1	0.893	0.946	5.657	1.955	1.955	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.005	0.012	7.166	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.069	-0.037	8.680	0.107	0.107	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.012	0.021	11.282	0.017	0.017	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.907	0.946	13.687	0.599	0.599	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.053	0.021	17.463	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.014	-0.008	20.822	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.040	0.016	22.157	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.031	0.000	19.518	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.019	0.004	18.027	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.016	0.007	18.915	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.037	0.017	21.783	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.010	-0.019	16.702	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.038	-0.036	18.333	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.009	-0.013	19.534	0.027	0.027	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.011	0.001	21.071	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.093	-0.065	16.574	0.033	0.033	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.058	-0.023	19.733	0.027	0.027	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.021	-0.001	22.130	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.089	-0.041	24.951	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.018	-0.005	24.972	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.931	-0.969	26.175	-0.053	-0.053	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.044	-0.031	23.346	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.048	-0.022	27.635	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.024	-0.024	31.082	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.052	0.034	33.651	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.037	-0.023	31.573	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.032	0.025	29.567	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.005	-0.004	30.199	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.035	-0.019	25.577	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.013	0.000	28.815	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.856	-0.936	25.706	-0.192	-0.192	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.026	0.025	29.119	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.054	0.028	30.093	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.036	-0.038	30.711	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.952	0.945	32.366	0.133	0.133	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.018	0.040	29.843	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.011	-0.010	31.955	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.894	-0.919	27.265	-0.203	-0.203	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.018	0.006	29.702	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.004	-0.011	24.491	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.003	-0.008	28.677	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.056	-0.020	23.355	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.021	-0.008	27.893	0.028	0.028	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.021	0.002	27.180	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.059	-0.018	27.639	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.833	-0.925	25.205	-0.167	-0.167	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.062	-0.017	22.033	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.950	-0.964	22.889	-0.263	-0.263	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.033	-0.027	23.792	0.017	0.017	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.044	0.028	26.791	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.005	-0.008	28.613	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.925	-0.966	30.901	-0.150	-0.150	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.040	-0.016	33.344	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.021	0.007	29.634	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.039	-0.023	31.739	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.013	-0.021	30.279	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.035	-0.004	32.640	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.049	-0.031	34.718	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.010	0.002	36.152	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.048	0.043	35.004	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.046	0.031	34.010	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.005	-0.008	35.926	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.859	-0.914	37.441	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.018	0.008	39.969	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.011	0.006	36.683	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.046	-0.044	40.452	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.068	-0.032	42.816	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.037	0.022	43.933	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.013	-0.005	43.903	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.949	0.967	44.239	0.074	0.074	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.846	0.911	48.479	0.046	0.046	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.036	0.018	46.924	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.020	-0.017	49.550	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.913	0.954	51.408	0.048	0.048	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.872	-0.909	54.010	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.059	-0.025	52.199	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.012	0.011	54.595	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.035	51.138	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.008	-0.003	45.669	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.010	0.017	43.793	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.015	0.002	41.171	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.019	0.002	34.862	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.884	-0.952	35.474	-0.079	-0.079	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.019	-0.005	37.874	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.006	-0.006	41.258	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.013	-0.001	33.606	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.866	-0.914	38.979	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.008	-0.005	40.031	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.023	-0.014	38.758	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.011	0.034	40.090	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.063	-0.040	40.134	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.005	0.002	44.855	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.035	0.025	43.677	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.050	-0.014	46.893	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.041	0.013	46.424	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.869	0.924	49.245	0.030	0.030	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.001	0.002	52.125	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.985	1.008	52.847	0.031	0.031	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.032	0.006	51.074	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.058	-0.027	47.994	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.030	0.001	47.442	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.041	0.027	46.248	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.059	0.022	45.801	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.927	-0.960	47.190	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.077	-0.034	48.870	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.053	-0.055	44.418	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.059	0.037	45.508	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.023	-0.011	46.376	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.072	-0.019	44.142	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.029	0.002	40.129	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.886	-0.918	42.525	-0.056	-0.056	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.868	-0.934	44.847	-0.071	-0.071	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.018	-0.007	38.020	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.028	0.013	40.071	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.023	0.018	41.143	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.907	0.953	42.592	0.079	0.079	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.002	0.012	36.346	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.006	0.004	39.296	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.955	-0.977	40.966	-0.070	-0.070	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.077	-0.052	39.689	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.025	0.020	35.633	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.816	0.897	38.929	0.067	0.067	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.026	-0.007	42.051	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.063	-0.043	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.017	0.015	35.557	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.892	0.946	39.489	0.099	0.099	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.037	0.012	42.740	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.780	-0.866	38.165	-0.095	-0.095	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.004	0.008	38.767	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.924	-0.956	39.644	-0.066	-0.066	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.740	0.845	36.853	0.092	0.092	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.055	-0.016	34.530	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.013	-0.002	33.371	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.045	-0.016	30.977	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.005	0.011	32.648	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	-0.009	26.890	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.018	0.012	29.596	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.003	0.007	25.512	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.103	0.071	26.873	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.026	-0.023	28.076	0.013	0.013	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.011	-0.035	30.205	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.009	-0.027	31.077	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.054	-0.029	32.254	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.055	-0.020	33.905	0.007	0.007	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.003	0.000	36.669	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.035	0.023	34.984	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.907	-0.953	35.813	-0.061	-0.061	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.766	0.847	38.345	0.062	0.062	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	-0.007	34.229	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.830	-0.909	38.552	-0.059	-0.059	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.817	-0.892	39.420	-0.059	-0.059	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.066	-0.036	37.634	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.024	0.017	38.441	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.018	-0.006	39.726	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.002	0.003	40.483	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.011	-0.003	35.834	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.063	-0.009	34.074	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.035	0.020	28.966	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.831	0.910	32.079	0.054	0.054	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.025	0.019	26.380	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.884	0.937	25.343	0.045	0.045	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.100	0.029	27.969	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.844	-0.912	25.560	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.808	-0.886	23.497	-0.110	-0.110	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.031	0.007	23.866	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.034	-0.030	24.438	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.016	-0.023	19.331	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.054	0.048	19.350	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.047	0.021	19.441	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.032	0.017	16.051	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.012	-0.003	14.598	-0.073	-0.073	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.082	0.055	14.720	-0.032	-0.032	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.095	-0.060	13.618	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.805	0.883	9.837	0.295	0.295	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.776	-0.865	10.102	-0.460	-0.460	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.051	-0.022	11.669	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.001	-0.009	7.459	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.833	-0.913	7.103	-0.805	-0.805	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.933	0.969	8.095	0.368	0.368	0.000	0.000	0.000	0.000
325	A	325	SER	0	-0.086	-0.030	8.556	0.127	0.127	0.000	0.000	0.000	0.000
326	A	326	MET	0	-0.056	-0.013	4.131	-0.898	-0.377	0.035	-0.117	-0.439	-0.001

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