FMO DATABASE

FMODB ID: 4JLQN

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	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	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4265401.227856
FMO2-HF: Nuclear repulsion	4144063.215545
FMO2-HF: Total energy	-121338.01231
FMO2-MP2: Total energy	-121697.815408

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.
-12.571	-3.642	8.221	-5.187	-11.961	-0.005

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 : -0.030 / q_NPA : -0.030

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	0.032	-0.006	2.355	-0.908	1.372	1.925	-1.487	-2.718	0.000
4	A	5	GLY	0	0.044	0.026	4.499	0.660	0.819	0.000	-0.023	-0.135	0.000
5	A	6	SER	0	-0.023	-0.048	7.212	0.403	0.403	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.045	-0.019	6.472	0.323	0.323	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.010	0.002	8.535	0.245	0.245	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.934	0.989	10.565	0.557	0.557	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.034	-0.019	11.603	0.024	0.024	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.019	0.004	11.016	0.070	0.070	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.746	0.834	14.138	0.463	0.463	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.056	-0.045	16.185	0.037	0.037	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.939	-0.947	17.206	-0.195	-0.195	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.029	-0.015	17.445	0.025	0.025	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.084	-0.033	20.351	0.024	0.024	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.013	0.033	18.662	0.017	0.017	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.022	-0.003	20.257	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.011	-0.037	17.848	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.010	0.004	19.380	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.800	-0.881	20.951	-0.218	-0.218	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.022	-0.002	14.884	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.022	0.005	17.418	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.026	-0.011	18.609	0.018	0.018	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.012	0.003	22.045	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.073	-0.026	16.171	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.039	0.002	13.137	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.022	0.012	18.832	0.009	0.009	0.000	0.000	0.000	0.000
28	A	29	LYS	1	1.036	1.011	18.798	0.174	0.174	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.009	-0.017	18.843	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.000	-0.009	14.951	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.047	-0.017	13.979	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.013	-0.005	13.937	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.952	0.979	13.078	0.267	0.267	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.011	0.011	9.082	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.733	-0.816	9.254	-0.788	-0.788	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.096	-0.031	11.005	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.807	-0.879	5.981	-2.719	-2.719	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.044	-0.022	7.330	0.177	0.177	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.768	0.832	8.869	0.823	0.823	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.010	0.016	7.291	-0.216	-0.216	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.005	0.017	6.024	0.257	0.257	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.004	-0.019	8.016	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.054	0.001	8.803	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.798	-0.889	10.648	-0.248	-0.248	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.725	-0.816	11.867	-0.566	-0.566	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.010	0.011	6.944	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.008	-0.002	10.862	0.031	0.031	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.848	0.921	13.700	0.271	0.271	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.005	-0.030	11.447	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.054	-0.029	12.215	0.027	0.027	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.940	-0.970	13.947	-0.192	-0.192	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.862	0.943	17.141	0.276	0.276	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.036	-0.028	12.962	0.010	0.010	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.045	0.038	17.057	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.022	0.002	13.444	0.012	0.012	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.022	0.000	14.390	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.101	0.041	10.500	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.022	-0.003	10.091	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.815	-0.866	9.516	-0.352	-0.352	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.033	0.021	7.245	-0.122	-0.122	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.025	0.009	5.348	-0.276	-0.276	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.047	-0.044	4.739	-0.604	-0.424	-0.001	-0.002	-0.176	0.000
63	A	64	ARG	1	0.866	0.924	6.032	0.156	0.156	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.044	-0.026	2.675	-0.574	0.033	0.227	-0.206	-0.627	-0.001
65	A	66	GLY	0	0.003	-0.011	2.810	-5.342	-2.017	0.610	-1.808	-2.128	-0.020
66	A	67	MET	0	-0.051	-0.024	2.214	-2.230	-0.243	2.824	-1.491	-3.321	0.005
67	A	68	ASN	0	0.020	0.039	3.074	1.124	0.479	0.035	0.801	-0.191	0.000
68	A	69	THR	0	-0.025	-0.038	6.145	0.043	0.043	0.000	0.000	0.000	0.000
69	A	70	LYS	1	1.006	1.023	7.393	0.079	0.079	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.010	0.035	4.499	0.086	0.141	-0.001	-0.004	-0.049	0.000
71	A	72	VAL	0	-0.051	-0.024	2.538	-1.972	-0.991	2.602	-0.967	-2.616	0.011
72	A	73	ASN	0	0.020	0.007	5.431	0.066	0.066	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.782	-0.896	6.925	0.613	0.613	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.007	-0.004	9.143	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.024	-0.023	8.443	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.876	0.919	9.414	-1.183	-1.183	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.808	-0.891	11.908	0.255	0.255	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.867	0.922	12.532	-0.202	-0.202	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.023	0.002	12.156	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.021	-0.021	14.206	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.017	0.020	17.233	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.012	-0.004	17.326	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.949	0.963	17.646	-0.259	-0.259	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.007	0.009	21.106	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.018	0.026	22.864	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.063	-0.022	24.084	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.017	-0.023	25.568	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.050	0.020	26.739	0.012	0.012	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.881	-0.929	28.557	0.145	0.145	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.049	-0.018	23.255	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.026	0.010	25.514	0.013	0.013	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.842	-0.899	25.897	0.135	0.135	0.000	0.000	0.000	0.000
93	A	94	LYS	1	1.027	0.999	26.036	-0.182	-0.182	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.032	-0.023	21.620	0.037	0.037	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.033	0.011	22.698	0.009	0.009	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.034	-0.021	24.759	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.765	0.875	18.422	-0.296	-0.296	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.048	-0.034	17.618	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.877	-0.921	21.233	0.106	0.106	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.041	0.014	23.758	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.820	0.927	15.784	-0.315	-0.315	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.775	0.859	19.542	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.022	0.007	20.897	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.088	-0.045	16.619	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.001	-0.017	13.797	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.071	0.039	16.208	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.040	0.016	11.204	0.015	0.015	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.033	0.003	13.814	0.018	0.018	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.044	0.041	16.583	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.055	-0.063	16.559	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.035	-0.031	13.508	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.041	0.018	18.016	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.000	-0.001	21.358	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.015	0.012	20.851	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.047	-0.040	19.296	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.004	0.000	23.962	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.006	-0.007	24.986	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.012	-0.012	22.916	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.023	-0.011	27.143	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.006	0.004	29.912	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.041	0.008	29.857	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.114	-0.067	28.061	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.032	-0.029	32.963	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.017	0.001	29.880	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.898	-0.949	33.624	0.065	0.065	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.023	-0.015	29.383	0.006	0.006	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.051	0.020	32.464	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.010	-0.012	29.875	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.070	0.049	27.862	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.053	0.018	31.045	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.851	0.924	34.112	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.020	-0.013	30.005	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.054	0.047	27.733	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.047	0.006	29.870	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.013	-0.011	31.359	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.787	-0.852	26.164	0.084	0.084	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.009	-0.015	26.247	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.946	0.989	27.910	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.034	-0.006	24.433	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.086	-0.036	21.789	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.076	-0.094	21.508	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.856	-0.920	26.978	0.032	0.032	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.894	0.941	27.470	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.731	0.862	20.551	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.025	0.012	25.776	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.010	0.014	23.044	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.010	0.003	21.727	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.024	-0.001	16.581	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.082	0.035	16.326	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.016	-0.016	14.509	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.692	-0.797	16.508	0.053	0.053	0.000	0.000	0.000	0.000
152	A	153	CYS	0	0.030	0.023	20.021	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.833	-0.883	15.227	0.108	0.108	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.017	-0.011	18.799	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.052	0.015	21.222	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.004	-0.001	22.395	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.050	-0.028	19.318	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.011	0.006	23.755	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.063	-0.024	26.753	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.053	-0.013	26.511	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.002	0.022	27.178	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.003	-0.004	29.833	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.001	0.015	32.038	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.025	-0.005	33.540	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.877	-0.940	34.104	0.024	0.024	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.963	-0.971	33.391	0.045	0.045	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.018	-0.010	28.574	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.015	-0.013	30.811	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.021	-0.016	32.338	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.000	-0.004	27.100	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.001	-0.004	27.604	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.813	0.896	28.848	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.007	0.012	28.987	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.091	-0.028	24.030	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.094	-0.046	25.011	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.031	0.009	29.079	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.032	-0.015	23.923	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.002	-0.010	26.217	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.887	-0.931	23.275	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.067	-0.057	21.382	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.002	-0.015	17.112	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.017	0.010	15.968	0.005	0.005	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.934	0.945	16.295	0.067	0.067	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.909	-0.945	11.979	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.009	-0.007	15.247	0.013	0.013	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.715	-0.850	17.091	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.020	-0.002	17.832	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.013	-0.011	17.040	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.018	0.021	19.645	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.002	0.002	22.460	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.028	-0.011	21.731	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.002	0.024	23.272	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.001	0.011	25.738	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.874	0.939	27.566	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.005	-0.010	25.320	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.018	0.009	29.275	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.038	-0.010	31.242	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.026	0.017	32.415	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.012	0.002	31.379	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.064	-0.046	35.141	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.005	0.004	37.389	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	MET	0	0.027	0.030	38.159	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.088	-0.048	38.045	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.771	0.850	41.447	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	206	ASN	0	0.045	0.031	40.129	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.037	-0.001	40.839	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.938	0.960	40.564	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.803	-0.851	36.959	0.016	0.016	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.035	0.010	36.975	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	GLN	0	0.022	0.012	37.166	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.030	0.017	32.327	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.041	-0.019	31.294	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.003	0.010	33.085	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.011	-0.014	34.975	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.003	-0.002	30.534	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.012	-0.019	27.754	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.805	-0.899	30.894	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.003	0.017	30.356	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.016	0.012	25.916	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.751	0.859	28.654	0.007	0.007	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.077	-0.037	30.877	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.023	0.003	25.577	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.971	0.984	26.029	0.052	0.052	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.084	-0.063	23.430	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.034	0.051	23.196	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.038	-0.023	21.279	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.009	0.013	23.118	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.019	-0.006	23.290	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.075	0.023	24.998	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.023	-0.002	24.199	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.007	-0.018	22.772	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.794	-0.892	28.327	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.042	-0.004	30.841	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.807	-0.906	29.459	0.019	0.019	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.024	0.004	29.321	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.021	-0.004	33.342	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.019	-0.018	35.558	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.001	0.001	33.647	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.859	0.934	37.564	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.012	0.003	39.288	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.027	0.008	40.596	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.006	-0.006	40.811	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.010	-0.017	42.691	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	PHE	0	-0.033	0.000	45.297	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.070	-0.045	43.367	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.036	-0.019	45.857	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.920	-0.967	48.478	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.849	0.920	49.987	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	250	ASN	0	0.066	0.073	49.010	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.042	-0.003	49.424	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.842	-0.917	49.026	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.049	-0.024	45.404	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.033	-0.031	44.755	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.010	-0.009	45.502	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.016	-0.008	42.700	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.023	0.012	40.806	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.011	0.001	40.717	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	ASN	0	-0.013	-0.017	41.965	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.006	0.001	36.260	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.021	-0.005	37.260	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.005	-0.003	37.836	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.034	0.025	34.988	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.001	-0.009	30.481	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.847	0.941	34.033	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.029	-0.013	36.099	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.061	-0.031	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.039	0.027	31.675	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.851	0.939	25.104	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.808	-0.919	30.794	0.019	0.019	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.887	-0.935	28.790	0.034	0.034	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.015	-0.010	27.495	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	HIS	1	0.821	0.926	31.530	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.902	0.931	34.116	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.036	0.006	32.781	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.007	-0.003	33.454	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.000	0.013	36.645	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.887	-0.928	36.697	0.032	0.032	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.898	-0.945	34.757	0.021	0.021	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.033	0.015	39.247	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.028	-0.006	42.098	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.942	0.972	38.864	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.029	-0.010	41.161	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	SER	0	0.013	-0.017	44.401	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.047	0.048	47.212	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.874	0.944	43.808	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.803	-0.863	47.925	0.012	0.012	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.857	0.924	50.639	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.021	0.009	50.570	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	THR	0	0.000	-0.003	50.672	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.019	-0.001	46.851	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.009	-0.013	47.177	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.976	0.996	47.904	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.867	-0.954	43.695	0.007	0.007	0.000	0.000	0.000	0.000
294	A	295	VAL	0	0.046	0.022	42.659	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	0.013	0.004	44.292	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	MET	0	0.005	0.018	46.409	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	TYR	0	-0.020	-0.027	41.009	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	TYR	0	0.020	0.008	41.532	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.959	-0.969	42.843	0.020	0.020	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.094	-0.033	41.881	0.002	0.002	0.000	0.000	0.000	0.000

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