FMO DATABASE

FMODB ID: 82R2Y

Calculation Name: 2R7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R7J

Chain ID: A

ChEMBL ID:

UniProt ID: Q03243

Base Structure: X-ray

Registration Date: 2023-06-19

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4709874.190534
FMO2-HF: Nuclear repulsion	4583430.200993
FMO2-HF: Total energy	-126443.989542
FMO2-MP2: Total energy	-126810.836176

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:ALA)

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

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.
-7.67	-2.732	12.455	-6.838	-10.558	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.006

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	LEU	0	0.053	0.024	3.828	-0.101	1.006	-0.005	-0.500	-0.602	0.002
4	A	5	ALA	0	0.009	0.008	6.241	0.661	0.661	0.000	0.000	0.000	0.000
5	A	6	CYS	0	-0.088	-0.030	3.427	-0.287	0.530	0.271	-0.480	-0.608	-0.006
6	A	7	PHE	0	0.005	-0.021	3.382	0.480	0.767	0.011	-0.055	-0.244	0.000
7	A	8	CYS	0	-0.024	-0.013	8.282	0.222	0.222	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.040	0.027	10.997	-0.137	-0.137	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.028	-0.008	13.773	0.035	0.035	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.011	-0.011	16.668	0.019	0.019	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.017	0.006	20.318	0.000	0.000	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.804	-0.896	23.244	-0.194	-0.194	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.025	-0.026	25.459	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.932	-0.962	27.803	-0.205	-0.205	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.005	0.004	24.119	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.053	-0.042	18.984	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.813	0.923	19.372	0.227	0.227	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.001	-0.036	13.819	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.022	-0.018	15.564	0.044	0.044	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.037	0.011	12.800	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.031	0.003	9.190	0.074	0.074	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.020	0.009	13.605	0.039	0.039	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.080	0.020	13.748	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.038	0.013	14.768	0.037	0.037	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.014	0.023	15.664	0.014	0.014	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.017	-0.010	9.961	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.794	0.875	13.415	-0.199	-0.199	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.021	0.015	15.817	0.016	0.016	0.000	0.000	0.000	0.000
29	A	30	MET	0	0.042	0.069	10.292	0.054	0.054	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.022	-0.038	10.860	0.013	0.013	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.084	-0.042	14.787	0.025	0.025	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.005	0.014	17.503	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.935	0.966	18.576	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.001	-0.017	16.885	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.815	-0.874	19.683	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.965	0.945	19.252	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.821	0.892	18.480	0.077	0.077	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.776	-0.878	18.378	-0.168	-0.168	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.064	-0.029	13.427	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.866	-0.934	12.774	-0.343	-0.343	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.833	0.926	13.851	0.157	0.157	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.020	-0.028	11.465	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.023	0.003	14.555	0.055	0.055	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.793	-0.901	16.393	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.091	-0.063	18.244	0.033	0.033	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.005	0.005	20.091	0.024	0.024	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.022	-0.017	23.137	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.011	-0.009	19.404	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.050	0.043	19.391	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.016	0.016	15.171	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.007	-0.001	13.517	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.005	0.008	8.631	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.010	0.013	9.365	0.100	0.100	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.067	0.010	9.898	0.012	0.012	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.069	-0.020	9.121	0.238	0.238	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.013	-0.022	5.241	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.879	0.967	6.621	0.284	0.284	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.939	0.964	7.996	-0.676	-0.676	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.778	0.867	2.511	-4.252	-3.147	3.965	-1.878	-3.192	0.007
60	A	61	TYR	0	-0.035	-0.015	5.431	0.404	0.404	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.011	0.001	8.540	0.087	0.087	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.012	-0.048	11.633	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.027	-0.016	14.885	0.051	0.051	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.876	-0.911	16.622	0.435	0.435	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.045	-0.033	9.479	0.045	0.045	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.024	0.026	12.934	0.027	0.027	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.902	0.943	9.184	-0.979	-0.979	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.018	0.023	7.004	0.786	0.786	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.031	-0.013	3.853	-0.490	-0.339	0.001	-0.025	-0.127	0.000
70	A	71	ASN	0	0.023	0.008	8.193	-0.181	-0.181	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.008	-0.021	9.501	-0.138	-0.138	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.846	-0.897	10.986	0.143	0.143	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.017	0.000	12.683	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.046	0.007	14.574	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.007	0.019	12.023	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.006	0.022	7.538	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.037	0.014	10.842	-0.132	-0.132	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.809	0.876	13.461	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.001	-0.010	7.658	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.013	0.012	9.914	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.015	-0.005	10.799	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.023	0.000	11.199	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.023	0.005	7.129	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.038	-0.012	11.573	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.847	-0.910	14.250	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.032	0.019	14.055	0.027	0.027	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.012	0.008	11.178	0.017	0.017	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.043	0.017	15.505	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.100	-0.046	18.733	0.046	0.046	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.002	-0.011	16.076	0.023	0.023	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.857	0.945	20.047	0.298	0.298	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.004	0.014	16.405	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.076	0.024	19.829	0.033	0.033	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.072	0.044	19.838	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.006	-0.007	20.035	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.006	-0.012	17.964	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.033	0.025	15.602	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.041	0.019	13.447	-0.094	-0.094	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.015	0.003	12.204	-0.185	-0.185	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.016	0.014	11.573	-0.177	-0.177	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.024	0.002	9.611	-0.301	-0.301	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.054	-0.033	7.872	-0.531	-0.531	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.931	0.985	7.211	0.969	0.969	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.024	-0.008	2.155	-1.278	-1.295	2.321	-0.782	-1.522	0.002
105	A	106	VAL	0	-0.037	-0.016	2.978	0.636	2.117	0.085	-0.755	-0.811	0.001
106	A	107	SER	0	-0.020	-0.015	2.361	-0.071	-0.790	4.359	-1.608	-2.033	-0.017
107	A	108	ILE	0	0.072	0.012	2.273	-1.206	-0.478	1.448	-0.744	-1.433	-0.001
108	A	109	ARG	1	0.880	0.944	4.773	-1.196	-1.198	-0.001	-0.011	0.014	0.000
109	A	110	HIS	0	-0.053	-0.025	7.354	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.066	0.018	6.269	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.728	-0.866	8.947	0.402	0.402	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.032	-0.028	10.881	0.022	0.022	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.044	0.033	11.846	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.065	-0.023	12.703	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.010	0.002	14.917	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.729	0.827	16.862	0.091	0.091	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.885	0.938	17.253	0.212	0.212	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.844	-0.908	18.762	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	120	ASN	0	0.032	0.020	21.097	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.033	0.011	23.238	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.032	-0.009	26.321	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.795	-0.860	21.571	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.073	0.027	23.413	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.076	-0.034	18.081	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.031	-0.001	21.976	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.076	-0.049	23.712	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.002	0.005	24.531	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.909	0.937	20.976	0.188	0.188	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.909	-0.944	21.792	-0.205	-0.205	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.070	0.031	21.778	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.022	0.039	17.102	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.012	-0.001	17.227	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.853	0.918	17.065	0.135	0.135	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.001	-0.037	16.324	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.033	-0.027	12.065	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.014	-0.013	12.336	-0.122	-0.122	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.046	-0.005	13.545	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.020	0.010	9.884	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.072	-0.046	8.236	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.043	-0.034	9.609	-0.108	-0.108	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.037	-0.020	11.457	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.023	0.006	14.460	0.076	0.076	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.948	0.965	16.341	0.283	0.283	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.841	-0.876	18.989	-0.178	-0.178	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.007	0.006	18.016	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.775	-0.861	14.152	-0.132	-0.132	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.002	0.001	17.816	0.025	0.025	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.004	-0.034	20.085	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.036	0.024	21.218	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.028	0.021	18.027	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.010	0.005	16.803	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.746	-0.859	11.845	0.059	0.059	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.017	0.015	14.390	0.010	0.010	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.015	-0.004	16.739	0.022	0.022	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.806	-0.906	18.302	0.113	0.113	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.001	0.004	21.928	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.023	-0.017	23.713	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.030	0.004	26.109	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.034	-0.020	26.611	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.035	-0.015	28.873	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.069	0.033	30.534	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.016	-0.001	29.907	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.006	-0.009	25.421	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.050	0.023	23.363	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.072	-0.020	22.727	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.014	-0.007	18.819	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.813	0.893	19.700	-0.150	-0.150	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.046	-0.033	14.030	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.003	0.005	16.203	0.038	0.038	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.074	-0.066	11.439	0.060	0.060	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.020	0.005	13.646	0.074	0.074	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.881	-0.940	16.160	0.224	0.224	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.062	-0.020	11.173	0.065	0.065	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.027	-0.007	13.530	0.020	0.020	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.032	-0.011	7.427	0.087	0.087	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.025	-0.021	5.004	0.499	0.499	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.087	0.067	8.995	0.064	0.064	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.117	-0.052	11.029	0.183	0.183	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.032	0.006	12.410	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.885	-0.928	14.883	0.324	0.324	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.049	-0.007	17.410	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.028	0.008	20.123	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.022	-0.014	14.197	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.008	-0.011	18.507	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.887	-0.936	14.077	0.303	0.303	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.079	0.031	17.899	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.747	0.856	13.254	0.067	0.067	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.007	-0.003	18.568	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.017	0.004	18.808	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.017	0.014	21.452	0.010	0.010	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.006	0.010	23.840	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.868	-0.954	26.263	-0.066	-0.066	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.932	-0.958	24.537	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.896	0.965	26.474	0.046	0.046	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.000	-0.010	29.880	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.012	-0.001	28.372	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.010	0.009	32.633	0.002	0.002	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.785	-0.906	34.760	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.019	-0.015	36.143	0.004	0.004	0.000	0.000	0.000	0.000
200	A	201	HIS	0	-0.004	-0.010	33.226	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.006	0.013	30.896	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.875	0.948	32.333	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.790	-0.884	33.674	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.010	0.019	26.396	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.004	-0.024	29.901	0.008	0.008	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.031	-0.021	31.425	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.799	-0.895	29.439	0.055	0.055	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.035	-0.023	25.371	0.009	0.009	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.814	0.912	29.100	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	211	TRP	0	-0.009	-0.001	32.005	0.004	0.004	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.004	0.019	29.034	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.015	-0.015	25.478	0.014	0.014	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.108	0.057	27.909	0.010	0.010	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.832	0.912	27.611	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.012	-0.017	21.740	0.017	0.017	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.025	-0.003	22.602	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.038	0.022	22.517	0.008	0.008	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.008	0.004	17.346	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.098	0.051	18.049	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.094	-0.064	12.174	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.015	0.007	15.042	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.915	0.941	10.716	0.178	0.178	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.059	0.034	16.448	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.011	0.020	17.092	0.005	0.005	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.023	0.005	18.445	0.006	0.006	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.815	0.914	12.346	-0.122	-0.122	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.011	0.002	18.411	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.038	0.014	17.137	0.028	0.028	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.988	1.001	19.959	-0.250	-0.250	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.061	0.019	21.369	0.011	0.011	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.047	-0.010	22.038	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.021	-0.026	17.509	0.027	0.027	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.004	-0.001	17.924	0.022	0.022	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.039	0.031	19.152	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.083	0.030	14.409	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.049	-0.002	13.780	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.041	0.010	15.119	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.812	-0.888	15.566	0.196	0.196	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.938	0.968	9.813	-0.468	-0.468	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.031	-0.007	12.054	-0.068	-0.068	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.043	-0.004	13.952	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.046	-0.012	12.123	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.045	-0.041	10.463	-0.068	-0.068	0.000	0.000	0.000	0.000
244	A	245	PHE	0	0.049	0.038	12.166	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	246	LYS	1	1.023	0.997	15.819	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.033	-0.001	11.118	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.004	-0.002	13.099	-0.092	-0.092	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.034	0.023	15.451	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.852	0.924	16.755	0.150	0.150	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.049	-0.045	13.975	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.002	0.011	16.791	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.043	-0.005	14.323	0.007	0.007	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.007	-0.006	17.392	0.046	0.046	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.019	-0.017	16.440	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.918	-0.947	18.142	-0.127	-0.127	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.039	-0.014	16.164	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.088	0.039	19.590	0.028	0.028	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.028	-0.034	21.142	0.008	0.008	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.014	0.011	20.774	0.014	0.014	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.794	-0.884	24.647	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	262	GLN	0	0.008	-0.003	27.581	0.010	0.010	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.784	0.857	29.514	0.018	0.018	0.000	0.000	0.000	0.000
263	A	264	ILE	0	-0.074	-0.018	26.104	0.005	0.005	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.042	-0.005	22.479	0.011	0.011	0.000	0.000	0.000	0.000
265	A	266	TRP	0	0.005	0.000	24.292	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.030	-0.020	26.487	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.013	-0.020	27.083	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	269	TRP	0	0.028	0.028	17.067	0.009	0.009	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.053	0.013	23.748	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.002	0.008	25.801	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.008	-0.012	18.592	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.018	-0.003	20.224	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.047	0.011	22.496	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.050	-0.047	25.525	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.019	-0.009	17.800	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.889	0.944	21.925	0.081	0.081	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.120	-0.040	23.581	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.021	0.018	24.200	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	ASN	0	0.055	0.035	24.325	0.008	0.008	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.021	0.008	23.771	0.002	0.002	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.042	0.024	19.030	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.839	-0.912	22.331	0.088	0.088	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.024	-0.016	25.344	0.003	0.003	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.047	0.021	22.917	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.857	0.886	19.736	-0.184	-0.184	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.876	0.947	24.268	-0.050	-0.050	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.024	0.001	26.945	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.034	-0.004	21.805	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	PHE	0	-0.011	-0.010	24.036	0.006	0.006	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.022	0.004	28.920	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.981	0.980	31.807	-0.073	-0.073	0.000	0.000	0.000	0.000
292	A	293	MET	0	0.010	0.032	29.657	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.963	0.966	34.758	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.050	0.047	35.836	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.816	-0.919	33.126	0.034	0.034	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.900	0.933	36.779	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	298	ASN	0	-0.016	-0.006	31.366	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.060	0.041	35.178	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	PHE	0	0.029	0.019	33.572	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.892	0.921	37.953	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.039	0.026	40.218	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.034	0.025	35.714	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	SER	0	0.008	0.003	37.573	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	THR	0	-0.057	-0.037	38.813	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.842	-0.903	40.930	0.022	0.022	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.828	0.897	34.058	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.900	0.945	39.816	-0.043	-0.043	0.000	0.000	0.000	0.000
308	A	309	MET	0	-0.044	-0.039	41.656	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.895	-0.934	40.963	0.025	0.025	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.906	-0.943	38.044	0.046	0.046	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.093	-0.027	42.410	-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:ALA)