FMO DATABASE

FMODB ID: 5JNRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4274064.047398
FMO2-HF: Nuclear repulsion	4152725.065034
FMO2-HF: Total energy	-121338.982364
FMO2-MP2: Total energy	-121698.664524

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.
-13.058	-3.119	7.936	-5.172	-12.705	-0.019

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 : -0.025 / 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	4	ILE	0	0.034	-0.005	2.384	-1.228	0.835	1.932	-1.380	-2.614	-0.001
4	A	5	GLY	0	0.017	0.007	4.578	0.641	0.794	-0.001	-0.019	-0.133	0.000
5	A	6	SER	0	-0.044	-0.050	7.429	0.335	0.335	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.024	-0.014	6.535	0.260	0.260	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.001	0.001	8.647	0.197	0.197	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.872	0.938	10.612	0.479	0.479	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.021	-0.008	11.640	0.023	0.023	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.013	-0.001	10.781	0.062	0.062	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.753	0.826	14.233	0.393	0.393	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.040	-0.029	16.300	0.033	0.033	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.931	-0.950	17.207	-0.192	-0.192	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.032	-0.015	17.399	0.024	0.024	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.077	-0.038	20.331	0.022	0.022	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.000	0.027	18.761	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.023	0.004	20.374	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.075	-0.070	17.186	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.006	-0.001	19.499	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.777	-0.872	20.900	-0.203	-0.203	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.024	0.002	14.648	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.016	-0.010	17.642	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.012	-0.014	18.764	0.016	0.016	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.019	0.008	21.891	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.066	-0.014	16.084	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.044	-0.006	13.357	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.033	0.012	19.094	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	LYS	1	1.022	1.007	18.898	0.134	0.134	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.004	-0.002	18.960	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.012	-0.001	14.899	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.061	-0.012	13.783	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.023	-0.016	14.269	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.960	0.989	13.101	0.174	0.174	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.048	0.037	9.229	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.726	-0.805	9.879	-0.590	-0.590	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.049	-0.018	11.553	0.078	0.078	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.810	-0.877	6.003	-2.104	-2.104	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.028	-0.011	7.366	0.223	0.223	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.766	0.835	9.425	0.700	0.700	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.015	0.015	7.182	-0.190	-0.190	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.004	0.011	5.987	0.253	0.253	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.003	-0.018	7.710	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.048	-0.002	8.887	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.799	-0.880	10.577	-0.273	-0.273	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.720	-0.816	11.767	-0.565	-0.565	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.005	0.005	6.759	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.008	0.000	10.772	0.038	0.038	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.845	0.920	13.706	0.300	0.300	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.001	-0.026	11.368	0.009	0.009	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.065	-0.048	12.298	0.024	0.024	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.892	-0.946	13.952	-0.217	-0.217	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.842	0.919	17.061	0.270	0.270	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.028	-0.017	12.941	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.032	0.035	17.011	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.003	0.008	13.238	0.010	0.010	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.023	0.016	14.122	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.077	0.032	9.937	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.036	0.004	9.506	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.824	-0.875	9.446	-0.380	-0.380	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.018	0.014	7.079	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.025	0.007	4.779	-0.573	-0.353	-0.001	-0.009	-0.211	0.000
62	A	63	ASN	0	-0.053	-0.045	4.562	-0.553	-0.327	-0.001	-0.005	-0.220	0.000
63	A	64	ARG	1	0.850	0.911	6.072	0.199	0.199	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.016	-0.005	2.491	-0.539	0.076	0.466	-0.299	-0.782	-0.001
65	A	66	GLY	0	0.019	0.014	2.745	-5.779	-2.142	1.174	-2.159	-2.653	-0.023
66	A	67	MET	0	-0.030	-0.014	2.393	-2.651	-0.417	2.500	-1.095	-3.639	-0.003
67	A	68	ASN	0	0.024	0.023	3.159	0.727	0.314	0.044	0.561	-0.193	0.000
68	A	69	THR	0	-0.011	-0.015	5.694	0.164	0.164	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.947	0.987	6.720	0.280	0.280	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.081	-0.048	3.623	0.156	0.319	0.000	-0.031	-0.132	0.000
71	A	72	VAL	0	0.035	0.018	2.795	-1.770	-0.729	1.823	-0.736	-2.128	0.009
72	A	73	ASN	0	0.038	0.022	5.537	0.081	0.081	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.735	-0.873	7.011	0.639	0.639	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.030	-0.005	8.967	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.034	0.015	8.023	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.812	0.891	8.996	-1.047	-1.047	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.813	-0.873	11.551	0.211	0.211	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.869	0.917	12.075	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.006	0.003	11.703	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.017	-0.009	13.780	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.025	0.025	16.860	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.027	-0.021	16.963	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.950	0.970	17.459	-0.185	-0.185	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.009	0.020	20.911	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.008	0.019	22.559	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.062	-0.033	23.434	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.042	-0.037	25.283	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.065	0.036	26.302	0.011	0.011	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.846	-0.915	28.242	0.123	0.123	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.059	-0.017	22.983	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.027	0.016	25.046	0.013	0.013	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.827	-0.894	25.600	0.115	0.115	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.995	0.982	25.797	-0.163	-0.163	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.046	-0.024	21.394	0.038	0.038	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.052	0.020	22.326	0.007	0.007	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.051	-0.038	24.479	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.762	0.864	18.157	-0.247	-0.247	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.028	-0.022	17.496	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.771	-0.850	21.157	0.076	0.076	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.007	0.001	23.593	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.827	0.919	15.261	-0.271	-0.271	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.794	0.875	19.458	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.013	-0.003	20.944	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.083	-0.048	16.348	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.004	-0.016	13.649	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.059	0.036	16.278	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.041	0.020	11.143	0.017	0.017	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.036	-0.002	13.298	0.025	0.025	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.040	0.040	16.423	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.037	-0.050	16.364	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.051	-0.029	13.144	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.006	-0.017	17.661	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.003	0.002	21.182	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.022	0.017	20.348	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.024	-0.030	18.703	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.002	0.001	23.164	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.013	-0.006	24.376	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.029	-0.017	22.312	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.020	-0.008	26.566	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.006	-0.007	29.232	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.042	-0.009	29.181	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.087	-0.061	27.642	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.047	-0.023	32.420	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.016	0.006	29.148	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.891	-0.952	32.682	0.051	0.051	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.018	-0.009	28.852	0.006	0.006	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.025	0.008	31.877	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.036	-0.046	29.103	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.106	0.081	27.203	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.030	0.009	30.502	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.833	0.905	33.211	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.034	-0.019	29.354	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.056	0.047	26.851	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.041	0.008	29.294	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.012	-0.004	31.302	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.796	-0.869	25.741	0.058	0.058	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.008	-0.008	25.679	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.926	0.967	27.462	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.018	-0.004	24.494	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.045	-0.019	21.522	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.059	-0.074	21.359	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.862	-0.930	26.833	0.012	0.012	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.837	0.917	26.973	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.719	0.859	20.603	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.030	0.008	26.052	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.001	0.006	22.790	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.016	0.008	21.414	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.020	0.005	16.473	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.067	0.027	15.975	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.015	-0.009	14.421	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.688	-0.798	16.361	0.009	0.009	0.000	0.000	0.000	0.000
152	A	153	CYS	0	0.030	0.029	19.891	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.816	-0.881	14.616	0.039	0.039	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.015	-0.007	18.705	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.048	0.018	20.938	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.015	-0.016	21.784	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.035	-0.022	18.858	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.012	0.003	23.240	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.053	-0.026	26.205	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.057	-0.006	25.994	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.001	0.015	26.442	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.002	-0.003	29.151	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.005	0.003	31.404	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.029	0.005	33.160	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.839	-0.897	33.554	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.952	-0.980	32.791	0.026	0.026	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.024	-0.011	28.112	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.051	-0.060	30.308	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.005	-0.011	32.235	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.007	0.006	26.875	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.000	-0.006	27.423	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.801	0.897	28.852	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.002	0.002	28.712	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.089	-0.027	24.109	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.065	-0.041	24.720	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.027	0.017	29.014	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.027	-0.009	23.519	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.011	-0.004	26.100	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.881	-0.929	23.124	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.060	-0.057	20.918	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.004	-0.014	16.953	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.016	0.011	15.602	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.920	0.942	16.101	0.104	0.104	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.891	-0.938	12.125	-0.090	-0.090	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.022	-0.010	15.026	0.013	0.013	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.721	-0.830	16.842	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.026	-0.001	17.731	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.005	-0.018	16.774	0.008	0.008	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.000	0.000	19.465	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	GLN	0	0.005	0.000	22.261	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.022	-0.014	21.849	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.008	0.010	22.935	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.009	0.006	25.420	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.867	0.928	27.492	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.003	-0.003	24.989	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.050	0.025	28.908	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.030	0.022	31.023	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.005	-0.009	31.992	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.006	0.006	30.809	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.027	-0.025	34.678	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.030	-0.016	36.896	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	MET	0	0.020	0.023	37.666	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.081	-0.058	37.504	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.751	0.849	40.814	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ASN	0	0.029	0.016	39.523	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.037	0.005	40.233	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.922	0.949	39.989	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.780	-0.833	36.404	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.040	0.007	36.291	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	GLN	0	0.017	0.010	36.750	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.025	0.014	32.060	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.036	-0.012	31.034	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.009	0.010	32.546	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.010	-0.014	34.270	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.022	-0.011	30.190	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.007	-0.005	27.512	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.818	-0.906	30.733	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	219	HIS	0	-0.007	0.004	30.014	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.011	0.003	25.624	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.770	0.874	28.459	0.026	0.026	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.067	-0.036	30.573	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.028	0.010	25.281	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.993	0.987	25.632	0.078	0.078	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.087	-0.068	23.552	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.030	0.049	23.201	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.037	-0.035	20.933	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.004	0.011	22.951	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.026	-0.016	23.113	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.049	0.015	24.859	0.005	0.005	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.006	0.000	23.992	0.004	0.004	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.062	0.032	21.938	0.005	0.005	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.802	-0.895	28.187	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.013	0.003	30.791	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.789	-0.893	29.133	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.020	-0.003	29.159	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.021	0.006	33.260	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.028	-0.044	35.225	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.001	-0.002	33.180	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.864	0.927	37.228	0.021	0.021	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.007	-0.002	38.948	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.008	0.002	40.193	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.009	-0.010	40.389	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.008	-0.006	42.223	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	PHE	0	-0.002	0.011	45.091	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.056	-0.035	42.688	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.033	-0.022	45.368	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.861	-0.938	48.033	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.795	0.900	49.902	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ASN	0	0.018	0.028	48.336	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.056	0.019	48.907	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.863	-0.933	49.067	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.028	-0.015	44.931	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.036	-0.026	44.429	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.007	-0.008	45.148	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.012	-0.010	42.395	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.001	0.001	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.009	-0.001	40.505	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	ASN	0	0.008	0.003	41.879	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.003	0.004	36.006	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.002	0.010	37.065	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.003	0.007	38.015	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.023	0.008	35.083	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.016	-0.011	30.369	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.843	0.927	33.849	0.009	0.009	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.028	-0.007	35.951	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.067	-0.029	30.485	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.030	0.016	31.329	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.857	0.936	25.131	0.027	0.027	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.815	-0.917	30.669	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.901	-0.946	28.776	0.006	0.006	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.009	0.000	27.421	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	HIS	1	0.781	0.896	31.445	0.004	0.004	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.910	0.929	34.125	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.027	0.006	32.408	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.001	-0.002	32.986	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.010	0.008	36.392	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.889	-0.920	36.482	0.014	0.014	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.825	-0.888	34.682	0.001	0.001	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.033	0.022	38.954	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.028	-0.004	41.808	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.943	0.974	38.519	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.010	-0.005	41.012	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.018	-0.021	44.171	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.056	0.034	47.019	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.858	0.929	43.240	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.799	-0.861	47.257	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.845	0.921	49.972	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.027	0.018	50.044	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	THR	0	0.014	0.004	50.438	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.014	0.003	46.565	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.011	-0.013	46.725	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.934	0.939	47.311	0.005	0.005	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.839	-0.880	43.515	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	295	VAL	0	0.037	0.004	42.266	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	0.044	0.024	43.911	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	MET	0	-0.008	0.015	46.034	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	TYR	0	0.000	-0.025	40.636	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.014	-0.004	41.505	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.952	-0.965	42.811	0.009	0.009	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.098	-0.042	41.375	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)