FMO DATABASE

FMODB ID: GN1G1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4557809.972157
FMO2-HF: Nuclear repulsion	4436727.057228
FMO2-HF: Total energy	-121082.914928
FMO2-MP2: Total energy	-121440.620016

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.
-11.416	-5.608	9.06	-5.504	-9.364	-0.039

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 : -0.048 / q_NPA : -0.025

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	0.003	0.007	3.869	-1.231	0.133	-0.007	-0.535	-0.822	0.002
4	A	4	VAL	0	-0.013	0.005	5.883	0.597	0.597	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.001	0.013	9.086	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.018	-0.019	12.346	0.082	0.082	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.800	-0.875	14.723	-0.294	-0.294	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.020	0.016	17.705	0.038	0.038	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.082	0.035	20.296	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.039	-0.031	23.967	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.035	-0.006	27.241	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.871	-0.934	24.729	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.009	-0.007	19.167	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.794	0.885	19.622	0.235	0.235	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.004	-0.009	13.574	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.050	-0.015	13.593	0.069	0.069	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.069	0.023	12.046	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.028	0.013	7.381	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.874	-0.938	9.852	0.254	0.254	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.008	0.000	12.926	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.807	0.915	14.809	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.855	0.917	16.424	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.040	-0.014	16.512	0.033	0.033	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.008	0.003	19.646	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.036	-0.015	19.311	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.041	0.022	24.221	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.019	-0.014	24.259	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.831	0.906	25.542	0.081	0.081	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.019	-0.027	25.119	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.006	0.000	27.654	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.033	0.017	29.187	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.063	-0.036	29.582	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.876	-0.942	31.248	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.057	0.005	31.329	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.847	-0.931	32.001	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.073	-0.042	31.645	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.100	0.034	24.940	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.012	0.012	27.012	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.022	-0.017	28.788	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.094	0.040	25.232	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.005	-0.003	24.567	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.853	0.934	25.673	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.033	-0.034	28.144	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.037	0.031	23.480	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.039	-0.001	25.712	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.002	0.012	19.822	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.002	-0.005	22.102	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.030	0.008	18.754	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.794	-0.872	20.523	-0.164	-0.164	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.000	0.005	22.440	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.042	-0.022	23.684	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.098	-0.029	26.560	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.066	-0.052	26.180	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.845	0.909	26.279	0.052	0.052	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.038	-0.014	20.858	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.018	0.014	26.250	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.002	-0.046	21.679	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.049	0.034	25.920	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.943	0.959	26.589	0.039	0.039	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.021	0.003	29.537	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.009	0.044	28.763	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.036	-0.028	30.766	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.043	0.019	34.371	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.039	-0.037	36.843	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.016	0.007	34.127	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.033	0.007	31.268	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.818	0.900	28.616	0.152	0.152	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.063	0.018	27.599	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.036	0.028	24.053	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.047	-0.026	26.509	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.011	-0.026	27.804	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.804	-0.885	24.260	-0.200	-0.200	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.053	0.016	20.616	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.860	0.975	21.152	0.200	0.200	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.004	15.612	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.047	0.028	18.738	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.075	-0.037	20.646	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	LYN	0	0.060	0.023	22.294	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.876	-0.934	24.229	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.039	0.030	20.195	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.025	0.020	17.001	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.035	0.012	18.764	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.020	-0.004	20.184	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.014	0.013	14.239	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.014	0.009	15.343	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.001	0.000	16.479	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.016	-0.008	15.659	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.018	0.006	10.213	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.014	0.027	13.370	0.055	0.055	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.859	-0.928	16.165	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.085	-0.058	12.068	0.040	0.040	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.034	-0.010	13.917	0.044	0.044	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.029	-0.005	8.006	0.099	0.099	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.031	-0.037	11.707	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.009	13.047	0.072	0.072	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.812	-0.886	15.800	0.250	0.250	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.003	-0.011	16.828	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.061	-0.041	12.057	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	-0.011	8.840	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.009	-0.011	5.710	0.315	0.315	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.823	-0.912	2.573	-6.012	-5.898	5.813	-2.340	-3.587	-0.020
102	A	102	LEU	0	-0.037	-0.023	2.904	-2.229	-0.027	0.427	-1.172	-1.457	-0.012
103	A	103	VAL	0	-0.017	-0.009	2.219	-1.186	-1.089	2.147	-0.628	-1.616	-0.003
104	A	104	ILE	0	-0.002	0.005	4.864	0.368	0.373	-0.001	-0.006	0.002	0.000
105	A	105	GLY	0	0.046	0.025	8.582	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.080	-0.083	10.890	0.111	0.111	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.077	0.011	14.399	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.055	-0.026	17.898	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.055	0.032	21.441	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.052	0.026	24.870	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.012	-0.001	25.904	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.027	-0.020	25.480	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.000	0.012	18.477	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.841	-0.934	21.853	-0.342	-0.342	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.044	-0.017	22.252	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.848	-0.946	21.455	-0.334	-0.334	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.029	-0.004	16.907	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.793	0.877	17.714	0.315	0.315	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.021	0.010	18.735	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.014	0.008	16.379	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.837	0.895	12.100	0.909	0.909	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.802	-0.884	14.644	-0.469	-0.469	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.026	-0.007	17.099	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.039	-0.026	12.944	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.816	-0.880	9.403	-1.310	-1.310	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.051	-0.035	7.382	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.814	0.920	9.559	0.904	0.904	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.017	0.005	9.414	-0.114	-0.114	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.018	-0.005	11.544	0.106	0.106	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.028	0.021	13.428	0.045	0.045	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.036	-0.020	15.345	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.007	-0.001	17.693	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.052	0.007	20.809	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.042	-0.025	22.453	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.934	-0.973	23.925	0.044	0.044	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.028	0.002	25.012	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.812	-0.870	17.475	0.119	0.119	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.009	-0.012	17.531	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.790	0.884	13.843	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.021	-0.016	12.031	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.016	0.008	8.973	0.089	0.089	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.026	-0.023	4.995	0.027	0.027	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.021	0.019	6.027	-0.445	-0.445	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.029	-0.020	2.290	-2.046	-0.492	0.654	-0.708	-1.500	-0.005
145	A	145	ARG	1	0.870	0.930	5.367	2.052	2.052	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.002	0.004	6.959	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.056	-0.022	8.353	0.132	0.132	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.015	0.018	11.061	0.036	0.036	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.895	0.944	13.448	0.550	0.550	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.047	0.026	17.539	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.016	-0.021	20.830	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.046	0.020	22.464	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.021	-0.002	20.002	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.002	0.006	18.553	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.000	-0.004	19.446	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.033	0.015	22.311	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.007	-0.003	17.171	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.036	-0.037	18.852	0.024	0.024	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.008	-0.012	19.986	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.016	0.021	21.604	0.016	0.016	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.067	-0.048	16.962	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.058	-0.028	19.806	0.039	0.039	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.019	-0.002	22.063	0.016	0.016	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.089	-0.038	24.938	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.022	-0.008	25.434	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.926	-0.971	26.279	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.043	-0.028	23.362	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.020	-0.012	27.696	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.013	-0.023	31.432	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.038	0.033	33.586	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.043	-0.034	31.780	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.046	0.030	29.855	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.018	-0.023	30.854	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.027	0.002	25.973	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.006	-0.007	29.255	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.795	-0.905	25.659	-0.166	-0.166	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.008	0.002	29.084	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.066	0.042	30.255	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.026	-0.034	30.871	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.892	0.923	32.729	0.115	0.115	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.005	0.029	30.367	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.017	0.002	32.085	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.858	-0.899	27.456	-0.182	-0.182	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.010	-0.001	29.722	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.015	-0.016	25.279	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.014	0.001	29.164	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.056	-0.019	23.772	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.001	-0.015	28.267	0.024	0.024	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.018	0.001	27.612	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.047	-0.011	28.079	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.837	-0.916	25.416	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.052	-0.010	22.296	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.936	-0.962	23.066	-0.244	-0.244	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.055	-0.036	23.875	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.043	0.015	26.839	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.009	0.012	28.580	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.925	-0.969	31.007	-0.139	-0.139	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.062	-0.025	33.437	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.011	-0.004	29.740	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.030	-0.019	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.024	-0.029	30.365	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.030	-0.003	32.607	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.023	-0.025	34.928	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.001	0.004	36.276	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.042	0.035	35.329	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.034	0.017	34.258	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.001	-0.003	36.347	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.829	-0.893	37.923	-0.079	-0.079	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.053	0.019	40.576	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.011	0.011	36.887	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.020	-0.027	40.767	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.094	-0.026	43.094	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.061	0.035	44.480	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.000	-0.007	44.252	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.899	0.930	45.051	0.064	0.064	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.854	0.929	48.698	0.037	0.037	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.037	0.016	47.502	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.017	-0.013	49.827	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.832	0.908	51.721	0.039	0.039	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.802	-0.881	54.228	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.040	-0.016	52.738	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.027	0.026	55.016	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.023	-0.028	51.160	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.021	0.010	45.758	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.016	0.022	43.949	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.000	-0.009	41.463	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.044	0.019	34.969	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.857	-0.937	35.254	-0.065	-0.065	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.002	0.004	37.711	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.031	-0.022	41.173	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.013	-0.004	33.675	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.870	-0.917	39.183	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.017	-0.013	40.403	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.020	-0.016	39.263	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.008	0.019	40.276	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.060	-0.035	40.793	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.002	0.008	45.350	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.021	0.019	44.022	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.044	-0.009	47.216	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.037	0.006	46.455	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.885	0.934	49.417	0.022	0.022	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.005	-0.004	52.226	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.883	0.965	53.325	0.027	0.027	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.042	0.008	51.444	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.063	-0.038	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.049	0.023	47.386	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.041	0.031	46.722	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.046	0.029	46.180	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.903	-0.964	47.572	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.088	-0.050	49.059	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.043	-0.046	44.594	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.070	0.046	45.903	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.005	-0.013	46.447	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.050	-0.008	44.501	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.015	0.000	40.357	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.859	-0.909	42.716	-0.045	-0.045	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.888	-0.938	45.015	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.017	-0.007	38.123	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.032	0.014	40.405	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.001	0.010	41.473	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.871	0.922	42.630	0.068	0.068	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.000	0.012	36.495	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.008	0.006	39.624	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.954	-0.980	41.171	-0.060	-0.060	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.069	-0.051	39.745	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.033	0.026	35.856	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.820	0.887	39.064	0.055	0.055	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.046	-0.016	42.282	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.073	-0.061	38.207	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.026	0.019	35.634	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.887	0.956	39.486	0.089	0.089	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.040	0.010	42.742	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.793	-0.857	38.148	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.016	-0.005	38.778	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.929	-0.955	39.708	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.772	0.863	37.113	0.079	0.079	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.047	-0.015	34.644	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.015	-0.016	33.741	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.020	-0.020	30.870	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.021	0.016	32.012	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.008	-0.007	27.085	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.010	0.011	29.926	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.027	-0.010	25.822	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.104	0.077	27.162	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.017	-0.023	28.353	0.012	0.012	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.006	-0.019	30.584	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.009	-0.015	31.366	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.042	-0.022	32.288	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.065	-0.031	34.124	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.022	-0.008	36.795	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.045	0.024	35.237	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.916	-0.964	36.046	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.742	0.839	38.793	0.050	0.050	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.034	-0.006	34.412	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.762	-0.881	38.821	-0.044	-0.044	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.789	-0.877	39.899	-0.049	-0.049	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.052	-0.021	37.741	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.032	0.012	38.756	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.041	-0.004	40.065	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.022	0.001	40.843	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.016	-0.021	36.223	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.083	-0.012	34.131	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.046	0.023	29.222	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.817	0.914	32.433	0.036	0.036	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.020	0.009	27.227	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.830	0.900	25.178	0.022	0.022	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.080	0.025	28.350	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.840	-0.910	25.954	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.773	-0.856	23.981	-0.054	-0.054	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.011	0.017	24.251	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.025	-0.022	24.827	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.018	-0.031	19.757	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.023	0.024	19.762	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.012	0.011	19.785	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.035	0.013	16.513	-0.033	-0.033	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.027	-0.009	15.008	-0.055	-0.055	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.070	0.044	15.079	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.076	-0.047	13.860	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.817	0.889	10.489	0.094	0.094	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.778	-0.873	10.527	-0.322	-0.322	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.026	-0.012	12.202	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.004	0.010	7.700	-0.044	-0.044	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.833	-0.906	7.259	-0.473	-0.473	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.856	0.923	8.288	0.245	0.245	0.000	0.000	0.000	0.000
325	A	325	SER	0	-0.042	-0.025	8.953	0.106	0.106	0.000	0.000	0.000	0.000
326	A	326	MET	0	-0.057	-0.009	4.215	-1.060	-0.588	0.027	-0.115	-0.384	-0.001

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