FMO DATABASE

FMODB ID: KG2K3

Calculation Name: 2AWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q04114

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4263817.339196
FMO2-HF: Nuclear repulsion	4142481.134899
FMO2-HF: Total energy	-121336.204297
FMO2-MP2: Total energy	-121696.115645

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:2:PHE)

Summations of interaction energy for fragment #1(A:2:PHE)

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.
-11.126	-2.19	6.275	-4.653	-10.561	-0.004

Interaction energy analysis for fragmet #1(A:2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / 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	4	ILE	0	0.056	0.006	2.478	-0.919	1.498	1.168	-1.249	-2.336	0.000
4	A	5	GLY	0	0.055	0.036	4.583	0.655	0.798	-0.001	-0.018	-0.125	0.000
5	A	6	SER	0	-0.042	-0.027	7.024	0.514	0.514	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.004	0.002	6.181	0.288	0.288	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.005	-0.002	8.583	0.246	0.246	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.956	0.996	10.632	0.549	0.549	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.030	-0.017	11.366	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.003	-0.003	10.831	0.069	0.069	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.784	0.848	14.195	0.480	0.480	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.102	-0.068	16.245	0.062	0.062	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.941	-0.951	17.253	-0.200	-0.200	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.024	-0.007	17.668	0.024	0.024	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.049	-0.019	20.394	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.011	0.032	18.665	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.024	-0.001	20.328	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.006	-0.035	17.982	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.016	0.000	19.351	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.839	-0.916	21.131	-0.226	-0.226	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.030	-0.004	14.981	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.001	-0.002	17.401	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.021	0.003	18.587	0.019	0.019	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.028	0.007	22.019	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.092	-0.031	16.152	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.041	-0.006	13.262	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.026	0.015	18.866	0.011	0.011	0.000	0.000	0.000	0.000
28	A	29	LYS	1	1.037	1.008	18.794	0.172	0.172	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.009	-0.012	18.839	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.003	-0.004	14.845	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.028	-0.022	13.737	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.007	0.006	13.929	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.944	0.973	13.078	0.270	0.270	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.008	0.010	9.142	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.756	-0.811	9.249	-0.811	-0.811	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.078	-0.021	11.005	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.846	-0.926	6.039	-2.344	-2.344	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.046	-0.024	7.295	0.168	0.168	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.855	0.916	8.858	0.784	0.784	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.008	0.003	7.323	-0.205	-0.205	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.005	0.014	6.028	0.206	0.206	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.005	-0.015	8.046	0.033	0.033	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.069	0.007	9.433	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.878	-0.938	10.878	-0.254	-0.254	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.834	-0.914	11.716	-0.572	-0.572	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.021	0.015	6.926	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.013	-0.007	10.828	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.978	0.990	13.712	0.287	0.287	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.018	-0.036	11.351	0.012	0.012	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.056	-0.028	12.317	0.025	0.025	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.927	-0.966	13.990	-0.210	-0.210	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.851	0.936	17.144	0.303	0.303	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.029	-0.023	13.006	0.010	0.010	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.047	0.040	17.104	0.020	0.020	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.017	0.006	13.420	0.012	0.012	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.008	-0.009	14.408	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.105	0.038	10.393	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.028	0.000	10.062	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.810	-0.850	9.212	-0.481	-0.481	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.031	0.020	7.223	-0.136	-0.136	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.021	0.006	5.378	-0.335	-0.335	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.049	-0.048	4.498	-0.922	-0.728	-0.001	-0.008	-0.185	0.000
63	A	64	ARG	1	0.831	0.893	6.003	0.305	0.305	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.047	-0.015	2.659	-0.474	0.122	0.256	-0.206	-0.647	-0.001
65	A	66	GLY	0	-0.017	-0.020	3.064	-4.216	-1.181	0.386	-1.636	-1.786	-0.016
66	A	67	MET	0	-0.059	-0.026	2.235	-1.279	0.110	2.565	-1.102	-2.852	0.004
67	A	68	ASN	0	0.045	0.055	3.216	0.865	0.642	0.025	0.403	-0.205	0.000
68	A	69	THR	0	-0.069	-0.061	6.763	0.082	0.082	0.000	0.000	0.000	0.000
69	A	70	LYS	1	1.006	1.030	8.131	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.013	0.022	5.398	0.124	0.124	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.030	0.005	2.427	-2.011	-0.775	1.878	-0.831	-2.283	0.009
72	A	73	ASN	0	0.010	-0.006	4.514	-0.048	0.101	-0.001	-0.006	-0.142	0.000
73	A	74	GLU	-1	-0.828	-0.944	6.565	0.601	0.601	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.001	0.004	9.005	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.005	-0.021	8.380	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.916	0.961	9.325	-1.298	-1.298	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.784	-0.884	11.733	0.285	0.285	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.865	0.931	12.445	-0.194	-0.194	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.033	-0.006	12.337	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.019	-0.025	14.341	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.025	0.027	17.368	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.021	-0.005	17.569	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.953	0.965	17.848	-0.292	-0.292	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.003	0.013	21.289	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.019	0.033	23.007	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.050	0.000	24.398	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.017	0.001	25.747	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.063	0.020	26.901	0.013	0.013	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.937	-0.955	28.696	0.147	0.147	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.052	-0.030	23.489	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.002	-0.009	25.393	0.012	0.012	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.849	-0.911	25.710	0.138	0.138	0.000	0.000	0.000	0.000
93	A	94	LYS	1	1.024	0.999	25.747	-0.188	-0.188	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.029	0.018	21.572	0.030	0.030	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.010	-0.001	22.462	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.032	-0.015	24.556	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.738	0.865	18.082	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.065	-0.040	17.815	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.913	-0.954	20.999	0.108	0.108	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.029	0.014	23.494	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.897	0.960	15.834	-0.299	-0.299	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.832	0.904	19.314	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.033	0.010	20.755	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.082	-0.030	16.041	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.008	-0.015	13.668	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.079	0.041	16.154	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.027	0.007	11.238	0.021	0.021	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.022	-0.003	13.573	0.017	0.017	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.046	0.041	16.450	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.053	-0.045	16.539	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.054	-0.029	13.542	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.057	0.026	17.966	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.002	-0.004	21.265	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.021	0.012	20.852	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.036	-0.036	19.123	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.003	0.004	23.898	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.005	-0.001	25.060	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.016	-0.012	23.040	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.025	-0.015	27.138	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.010	0.006	29.874	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.048	0.008	29.972	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.131	-0.103	28.095	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.003	-0.013	33.053	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.023	-0.002	29.952	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.893	-0.948	33.547	0.067	0.067	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.032	-0.017	29.262	0.006	0.006	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.026	0.010	32.341	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.023	-0.012	29.607	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.070	0.040	27.789	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.074	0.025	30.938	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.818	0.911	33.962	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.024	0.000	29.681	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.089	0.059	27.726	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.006	-0.008	29.811	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.010	-0.017	30.624	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.813	-0.873	26.082	0.082	0.082	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.001	-0.011	26.442	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.962	0.994	27.889	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.019	0.003	24.052	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.094	-0.044	21.688	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.073	-0.078	21.793	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.862	-0.920	26.988	0.028	0.028	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.884	0.936	27.451	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.736	0.885	20.766	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.016	0.011	25.843	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.029	0.024	23.164	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.013	0.007	21.866	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.002	-0.017	16.766	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.082	0.035	16.598	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.011	-0.015	14.671	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.694	-0.827	16.670	0.044	0.044	0.000	0.000	0.000	0.000
152	A	153	CYS	0	0.027	0.020	20.216	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.858	-0.916	15.628	0.089	0.089	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.026	-0.015	19.121	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.063	0.021	21.330	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.019	-0.010	22.549	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.032	-0.020	19.452	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.007	-0.002	23.873	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.061	-0.023	26.844	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.055	-0.019	26.778	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.007	0.024	27.376	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.013	-0.005	29.636	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.016	0.013	32.102	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.012	-0.028	33.289	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.912	-0.964	34.238	0.021	0.021	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.964	-0.975	33.575	0.043	0.043	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.011	-0.004	28.754	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.019	0.014	30.940	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.030	-0.023	32.501	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.010	0.001	27.204	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.008	-0.006	27.993	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.816	0.900	29.050	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.002	0.010	29.006	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.083	-0.025	24.149	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.096	-0.045	25.281	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.005	-0.011	29.341	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.034	-0.011	24.234	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.009	-0.012	26.373	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.889	-0.936	23.703	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.066	-0.036	21.352	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.006	-0.009	17.367	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.007	0.004	15.970	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.964	0.970	16.125	0.126	0.126	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.890	-0.934	11.528	-0.096	-0.096	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.016	-0.014	15.144	0.019	0.019	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.699	-0.863	17.317	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.028	-0.006	17.543	0.007	0.007	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.010	-0.009	17.121	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.016	0.022	19.785	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	GLN	0	0.028	0.029	22.700	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.028	-0.013	21.638	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.002	0.019	23.540	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.016	0.016	26.009	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.960	1.002	26.649	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.010	0.005	25.304	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.026	0.010	29.324	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.039	-0.018	31.490	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.013	0.001	31.946	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.017	0.005	31.656	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.063	-0.040	35.358	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.004	0.006	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	MET	0	0.012	0.023	38.105	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.065	-0.046	38.196	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.784	0.863	41.655	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	206	ASN	0	0.039	0.024	40.292	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.043	0.003	41.096	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.990	0.995	41.075	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.819	-0.852	36.891	0.012	0.012	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.037	0.009	37.248	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	GLN	0	0.026	0.016	37.359	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.000	0.007	32.577	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.030	-0.031	31.312	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.004	0.012	33.271	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.006	-0.010	35.053	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.011	0.002	30.848	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.020	-0.020	27.769	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.867	-0.944	30.899	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.019	0.030	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.007	0.018	26.029	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.773	0.876	28.672	0.016	0.016	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.079	-0.048	30.770	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.015	0.004	25.796	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.947	0.973	26.473	0.070	0.070	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.078	-0.061	23.208	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.041	0.053	23.051	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.065	-0.045	21.144	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.001	0.004	23.045	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.013	-0.004	22.315	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.072	0.020	24.981	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.006	-0.009	24.392	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	TYR	0	-0.013	-0.025	22.662	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.826	-0.909	28.321	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.047	-0.007	30.818	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.886	-0.962	29.916	0.012	0.012	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.019	0.000	29.443	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.040	-0.013	33.311	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	TYR	0	0.045	0.020	35.752	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.008	0.005	33.580	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.947	0.984	37.516	0.010	0.010	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.015	0.005	39.240	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.031	0.013	40.438	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.012	-0.012	40.724	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.004	-0.026	42.637	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	PHE	0	-0.024	0.007	45.265	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.067	-0.048	43.374	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.053	-0.017	45.896	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.919	-0.966	48.494	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.850	0.928	49.898	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	250	ASN	0	0.069	0.064	48.986	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.045	-0.003	49.414	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.832	-0.909	48.816	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.069	-0.023	45.447	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.025	-0.025	44.759	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.018	-0.017	45.534	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.028	-0.016	42.656	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.016	0.006	40.834	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.021	0.004	40.764	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	ASN	0	-0.017	-0.016	42.040	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.017	-0.003	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.003	0.003	37.334	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.020	-0.001	37.937	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.027	0.024	34.984	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.002	-0.012	30.545	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.916	0.977	34.166	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.042	-0.020	36.258	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.065	-0.031	31.068	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.042	0.028	31.837	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.867	0.945	25.438	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.844	-0.933	30.939	0.018	0.018	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.893	-0.941	28.466	0.035	0.035	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.004	-0.006	27.723	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	HIS	1	0.846	0.940	31.630	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.916	0.950	34.142	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.033	0.009	32.744	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.033	0.011	33.726	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.025	0.009	36.712	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.909	-0.952	36.487	0.031	0.031	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.926	-0.976	34.744	0.018	0.018	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.012	0.009	39.291	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.021	-0.013	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.943	0.965	39.186	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.039	-0.013	40.836	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	SER	0	0.011	-0.002	44.414	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.045	0.046	47.250	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.871	0.948	43.800	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.819	-0.878	47.934	0.010	0.010	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.867	0.925	50.636	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.013	0.008	50.570	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.003	-0.006	50.715	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.031	0.007	46.910	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.003	-0.025	47.203	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	LYS	1	1.015	1.010	48.581	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.934	-0.992	43.612	0.005	0.005	0.000	0.000	0.000	0.000
294	A	295	VAL	0	0.034	0.020	43.239	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	0.019	-0.002	44.407	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	MET	0	0.007	0.027	46.451	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	TYR	0	-0.017	-0.023	41.156	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	TYR	0	0.001	-0.010	41.612	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.980	-0.972	42.968	0.019	0.019	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.053	-0.015	41.542	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PHE)