FMO DATABASE

FMODB ID: GNJN1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4710103.006688
FMO2-HF: Nuclear repulsion	4583661.480141
FMO2-HF: Total energy	-126441.526547
FMO2-MP2: Total energy	-126808.645614

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.
-7.338	-8.996	21.475	-7.745	-12.071	-0.019

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 : 0.020 / q_NPA : -0.002

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	0.044	0.023	3.745	0.084	1.181	-0.005	-0.479	-0.613	0.002
4	A	5	ALA	0	-0.001	0.003	6.281	0.724	0.724	0.000	0.000	0.000	0.000
5	A	6	CYS	0	-0.082	-0.029	3.472	-0.096	0.637	0.196	-0.398	-0.532	-0.005
6	A	7	PHE	0	0.005	-0.022	3.427	0.536	0.778	0.008	-0.043	-0.207	0.000
7	A	8	CYS	0	-0.027	-0.010	8.341	0.297	0.297	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.036	0.024	11.057	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.033	-0.012	13.840	0.046	0.046	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.003	-0.005	16.766	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.039	0.004	20.404	0.000	0.000	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.911	-0.959	23.318	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.054	-0.038	25.514	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.936	-0.972	28.011	-0.246	-0.246	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.016	-0.009	24.165	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.029	-0.008	19.072	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.967	1.006	19.393	0.317	0.317	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.007	-0.038	13.636	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.018	-0.019	15.632	0.051	0.051	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.024	0.005	12.849	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.023	0.006	9.188	0.089	0.089	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.022	0.004	13.675	0.041	0.041	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.056	0.017	13.646	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.033	0.010	14.711	0.037	0.037	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.008	0.019	15.533	0.022	0.022	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.022	-0.009	9.975	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.877	0.941	13.317	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.025	0.012	15.689	0.027	0.027	0.000	0.000	0.000	0.000
29	A	30	MET	0	0.017	0.053	10.367	0.068	0.068	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.027	-0.043	11.148	0.024	0.024	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.091	-0.033	14.713	0.041	0.041	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.001	0.014	17.459	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.929	0.961	18.570	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.004	-0.014	16.852	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.894	-0.925	19.739	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.985	0.952	19.370	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.885	0.960	18.622	0.122	0.122	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.820	-0.935	18.508	-0.200	-0.200	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.063	-0.047	13.778	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.862	-0.935	12.939	-0.417	-0.417	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.882	0.961	14.018	0.207	0.207	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.014	-0.021	11.784	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.024	0.003	14.603	0.073	0.073	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.820	-0.919	16.435	-0.213	-0.213	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.079	-0.038	18.239	0.041	0.041	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.030	0.025	20.062	0.030	0.030	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.020	-0.019	23.084	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.013	-0.013	19.315	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.037	0.039	19.323	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.019	0.011	15.044	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.002	-0.005	13.423	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.022	-0.001	8.637	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.017	0.012	9.408	0.123	0.123	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.046	0.015	9.968	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.048	-0.012	9.222	0.317	0.317	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.011	-0.022	5.617	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.917	0.987	6.604	0.271	0.271	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.946	0.964	8.118	-1.024	-1.024	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.799	0.897	2.176	-6.294	-7.700	7.869	-2.567	-3.895	0.009
60	A	61	TYR	0	-0.037	-0.007	5.296	0.243	0.294	-0.001	-0.001	-0.048	0.000
61	A	62	ASN	0	-0.016	0.002	8.356	0.186	0.186	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.003	-0.012	11.427	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.000	-0.004	14.703	0.070	0.070	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.921	-0.957	16.479	0.450	0.450	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.060	-0.044	9.358	0.127	0.127	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.031	0.026	12.972	0.016	0.016	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.894	0.942	9.465	-1.200	-1.200	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.019	0.020	6.829	0.929	0.929	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.028	-0.014	4.017	-0.363	-0.232	0.000	-0.022	-0.108	0.000
70	A	71	ASN	0	0.011	0.002	8.204	-0.198	-0.198	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.012	-0.024	9.503	-0.142	-0.142	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.893	-0.958	11.022	0.068	0.068	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.023	0.016	12.647	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.044	0.006	14.586	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.022	0.023	11.509	-0.066	-0.066	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.032	0.031	7.855	-0.079	-0.079	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.030	0.009	10.849	-0.161	-0.161	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.811	0.875	13.466	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.005	-0.004	7.536	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.007	0.005	9.919	-0.193	-0.193	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.023	-0.013	10.809	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.039	-0.005	11.572	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.026	0.004	7.182	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.038	-0.009	11.558	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.959	-0.974	14.259	-0.296	-0.296	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.024	0.015	14.019	0.038	0.038	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.004	0.005	11.337	0.027	0.027	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.042	0.018	15.505	0.023	0.023	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.124	-0.059	18.697	0.055	0.055	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.026	-0.025	15.625	0.024	0.024	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.926	0.982	19.956	0.331	0.331	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.023	0.023	16.445	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.088	0.036	19.829	0.031	0.031	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.070	0.012	20.229	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.011	-0.013	19.948	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.044	-0.038	17.456	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.046	0.041	15.568	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.036	0.012	13.392	-0.107	-0.107	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.007	0.021	11.947	-0.220	-0.220	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.010	0.011	11.317	-0.192	-0.192	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.024	-0.003	9.613	-0.342	-0.342	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.063	-0.037	7.838	-0.630	-0.630	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.946	0.988	7.015	1.128	1.128	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.025	-0.008	2.120	0.535	-2.304	6.016	-1.040	-2.138	0.000
105	A	106	VAL	0	-0.034	-0.012	2.430	1.121	2.542	0.525	-0.782	-1.164	-0.003
106	A	107	SER	0	-0.028	-0.020	2.275	0.414	-1.604	6.351	-2.041	-2.292	-0.021
107	A	108	ILE	0	0.084	0.020	2.526	-1.100	-0.248	0.518	-0.358	-1.012	-0.001
108	A	109	ARG	1	0.906	0.968	4.934	-1.381	-1.378	-0.001	-0.005	0.003	0.000
109	A	110	HIS	0	-0.011	0.001	7.467	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.060	0.014	6.326	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.727	-0.876	9.125	0.333	0.333	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.030	-0.033	11.061	0.020	0.020	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.023	0.025	12.128	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.063	-0.017	12.677	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.020	0.003	15.307	0.009	0.009	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.748	0.853	17.070	0.130	0.130	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.967	0.975	17.266	0.279	0.279	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.882	-0.922	18.759	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	120	ASN	0	0.035	0.028	21.330	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.033	0.007	23.451	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.015	-0.008	26.518	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.804	-0.878	21.679	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.079	0.028	23.498	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.093	-0.045	18.368	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.038	0.001	22.239	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.079	-0.052	23.976	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.001	0.011	24.818	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.979	0.979	21.439	0.232	0.232	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.904	-0.946	22.084	-0.251	-0.251	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.036	0.016	21.986	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.020	0.028	17.369	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.025	0.001	17.523	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.936	0.986	17.154	0.159	0.159	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.010	-0.019	16.441	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.019	-0.013	12.305	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.009	-0.011	12.351	-0.143	-0.143	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.046	-0.013	13.124	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.028	0.004	10.119	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.069	-0.042	8.147	-0.216	-0.216	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.045	-0.029	9.209	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.039	-0.020	10.971	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.022	0.008	13.933	0.087	0.087	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.951	0.962	15.881	0.319	0.319	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.917	-0.940	18.543	-0.202	-0.202	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.003	0.000	17.617	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.811	-0.883	14.553	-0.142	-0.142	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.000	-0.001	17.729	0.033	0.033	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.017	-0.052	20.262	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.039	0.025	21.399	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.018	0.008	18.190	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.020	0.000	17.018	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.779	-0.862	11.994	0.069	0.069	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.008	0.014	14.563	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.010	-0.002	16.841	0.028	0.028	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.903	-0.961	18.393	0.107	0.107	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.012	-0.001	22.001	0.009	0.009	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.028	-0.021	23.866	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.040	0.008	26.166	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.029	-0.014	26.683	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.062	-0.028	28.960	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.061	0.020	30.648	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.008	0.004	29.812	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.004	-0.012	25.492	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.046	0.012	23.512	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.078	-0.022	22.781	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.032	-0.001	18.819	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.963	0.978	19.721	-0.167	-0.167	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.031	-0.017	13.908	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.034	0.019	16.329	0.051	0.051	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.075	-0.070	11.291	0.080	0.080	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.036	-0.009	13.584	0.076	0.076	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.941	-0.965	16.078	0.231	0.231	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.066	-0.015	11.188	0.053	0.053	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.042	-0.002	13.575	0.024	0.024	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.040	-0.016	7.400	0.083	0.083	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.026	-0.021	5.686	0.448	0.523	-0.001	-0.009	-0.065	0.000
177	A	178	PRO	0	0.059	0.045	8.929	0.104	0.104	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.112	-0.053	10.922	0.226	0.226	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.026	0.001	12.799	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.896	-0.930	15.260	0.390	0.390	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.118	0.030	17.802	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.059	-0.019	20.318	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.043	-0.025	14.363	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.020	-0.022	18.457	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.933	-0.973	14.120	0.424	0.424	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.071	0.024	17.827	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.775	0.867	13.540	0.065	0.065	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.012	0.001	18.588	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.014	0.003	18.928	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.012	0.010	21.550	0.011	0.011	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.014	0.028	23.950	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.884	-0.958	26.413	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.947	-0.964	24.285	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.918	0.978	26.201	0.047	0.047	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.003	-0.016	29.616	0.006	0.006	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.005	0.004	28.520	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.002	0.002	32.459	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.781	-0.908	34.677	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.001	-0.010	36.109	0.005	0.005	0.000	0.000	0.000	0.000
200	A	201	HIS	0	0.015	0.002	33.368	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.014	0.030	31.185	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.898	0.950	32.352	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.828	-0.899	33.553	0.014	0.014	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.014	0.025	26.652	0.007	0.007	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.004	-0.024	29.897	0.010	0.010	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.043	-0.029	31.408	0.008	0.008	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.834	-0.918	29.356	0.068	0.068	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.036	-0.024	25.298	0.011	0.011	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.834	0.920	29.057	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	211	TRP	0	-0.005	0.000	31.937	0.005	0.005	0.000	0.000	0.000	0.000
211	A	212	GLN	0	0.026	0.036	28.915	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.035	-0.026	25.462	0.017	0.017	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.086	0.039	27.813	0.011	0.011	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.850	0.928	27.688	-0.155	-0.155	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.029	-0.026	21.313	0.022	0.022	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.017	0.001	22.680	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.043	0.029	22.433	0.012	0.012	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.009	0.005	17.352	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.083	0.044	18.039	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.099	-0.065	12.347	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.020	0.012	14.972	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.918	0.943	10.752	0.121	0.121	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.063	0.037	16.238	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.015	0.022	17.019	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.036	0.018	18.356	0.016	0.016	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.907	0.962	12.709	-0.129	-0.129	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.015	0.003	18.373	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.045	0.018	16.794	0.034	0.034	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.990	1.006	19.834	-0.319	-0.319	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.066	0.019	21.417	0.020	0.020	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.045	-0.009	22.131	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.020	-0.024	17.577	0.030	0.030	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.001	0.004	17.866	0.036	0.036	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.035	0.027	19.051	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.092	0.037	14.297	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.044	-0.011	14.163	0.028	0.028	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.039	0.005	15.185	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.823	-0.909	15.118	0.346	0.346	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.929	0.956	9.735	-0.727	-0.727	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.031	-0.015	12.252	-0.062	-0.062	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.028	-0.022	14.103	-0.064	-0.064	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.046	-0.013	12.143	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.013	-0.017	10.320	-0.086	-0.086	0.000	0.000	0.000	0.000
244	A	245	PHE	0	0.035	0.030	12.243	-0.082	-0.082	0.000	0.000	0.000	0.000
245	A	246	LYS	1	1.008	0.996	15.855	-0.110	-0.110	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.027	0.002	11.132	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.007	-0.002	12.816	-0.111	-0.111	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.031	0.019	15.364	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.851	0.921	16.740	0.087	0.087	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.061	-0.050	13.896	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.004	0.009	16.691	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.039	-0.001	14.225	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.010	-0.006	17.178	0.053	0.053	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.026	-0.018	16.270	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.911	-0.941	17.937	-0.125	-0.125	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.057	-0.015	16.164	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.071	0.024	19.449	0.031	0.031	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.030	-0.038	21.037	0.011	0.011	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.021	-0.001	20.570	0.015	0.015	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.784	-0.882	24.541	0.009	0.009	0.000	0.000	0.000	0.000
261	A	262	GLN	0	0.007	-0.010	27.544	0.015	0.015	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.777	0.871	29.493	0.006	0.006	0.000	0.000	0.000	0.000
263	A	264	ILE	0	-0.063	-0.015	26.444	0.006	0.006	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.043	-0.005	22.670	0.014	0.014	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.007	-0.008	24.574	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.053	-0.006	26.600	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.016	-0.020	27.011	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	269	TRP	0	0.030	0.022	17.400	0.015	0.015	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.071	0.012	23.865	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.020	0.014	25.879	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.021	-0.014	18.745	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.032	0.007	20.627	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.035	-0.004	22.584	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.055	-0.044	25.605	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.027	-0.017	18.018	0.005	0.005	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.913	0.967	21.959	0.043	0.043	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.091	-0.029	23.582	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.020	0.020	24.251	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	ASN	0	0.070	0.041	24.428	0.009	0.009	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.021	0.032	23.919	0.007	0.007	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.066	0.026	19.098	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.898	-0.960	22.357	0.161	0.161	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.077	-0.036	25.254	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.042	0.022	23.044	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.891	0.925	19.758	-0.282	-0.282	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.947	0.995	24.217	-0.099	-0.099	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.044	0.004	27.201	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.017	-0.004	21.620	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	PHE	0	-0.024	-0.006	23.829	0.006	0.006	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.025	0.001	28.771	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.965	0.976	31.750	-0.106	-0.106	0.000	0.000	0.000	0.000
292	A	293	MET	0	0.024	0.044	29.800	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.959	0.961	34.837	-0.055	-0.055	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.017	0.032	35.707	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.864	-0.955	33.177	0.059	0.059	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.888	0.936	36.979	-0.032	-0.032	0.000	0.000	0.000	0.000
297	A	298	ASN	0	0.009	0.011	31.310	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.047	0.032	35.331	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	PHE	0	0.018	0.007	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.929	0.944	37.995	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.027	0.022	40.195	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.043	0.027	35.574	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	SER	0	0.005	-0.014	37.782	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	THR	0	-0.058	-0.030	38.754	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.846	-0.897	40.942	0.032	0.032	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.895	0.962	34.271	-0.054	-0.054	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.895	0.940	39.788	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	309	MET	0	-0.045	-0.043	41.604	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.905	-0.940	40.939	0.034	0.034	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.962	-0.983	38.667	0.055	0.055	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.063	-0.013	42.383	-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)