FMO DATABASE

FMODB ID: N1K1Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4714267.059764
FMO2-HF: Nuclear repulsion	4587821.851601
FMO2-HF: Total energy	-126445.208162
FMO2-MP2: Total energy	-126811.814106

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.
-7.299	-1.836	10.154	-5.764	-9.852	-0.006

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 : 0.003 / q_NPA : -0.003

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	0.055	0.029	3.865	0.122	1.322	-0.004	-0.572	-0.624	0.002
4	A	5	ALA	0	0.025	0.008	6.453	0.661	0.661	0.000	0.000	0.000	0.000
5	A	6	CYS	0	-0.087	-0.021	3.783	0.405	1.136	0.200	-0.404	-0.527	-0.004
6	A	7	PHE	0	-0.011	-0.020	3.331	0.441	0.782	0.017	-0.066	-0.293	0.000
7	A	8	CYS	0	-0.048	-0.022	7.948	0.226	0.226	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.038	0.020	10.702	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.027	-0.005	13.551	0.020	0.020	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.005	-0.014	16.415	0.028	0.028	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.004	0.016	20.087	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.784	-0.894	23.285	-0.192	-0.192	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.036	-0.028	25.415	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.907	-0.944	27.972	-0.205	-0.205	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.041	-0.006	24.429	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.038	-0.048	19.418	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.806	0.910	19.906	0.212	0.212	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.003	-0.030	13.753	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.008	0.002	15.376	0.045	0.045	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.034	0.001	12.804	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.016	0.006	9.119	0.070	0.070	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.016	0.005	13.511	0.030	0.030	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.058	0.023	13.659	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.035	0.005	14.717	0.044	0.044	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.017	0.026	15.834	0.016	0.016	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.014	-0.010	9.828	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.801	0.883	13.642	-0.234	-0.234	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.024	0.016	16.061	0.019	0.019	0.000	0.000	0.000	0.000
29	A	30	MET	0	0.007	0.038	10.914	0.038	0.038	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.039	-0.038	11.440	0.024	0.024	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.010	-0.002	15.148	0.014	0.014	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.012	0.026	17.777	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.845	0.907	18.411	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.051	0.021	17.245	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.798	-0.871	19.828	0.021	0.021	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.956	0.951	18.741	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.840	0.902	18.379	0.042	0.042	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.771	-0.874	18.348	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.050	-0.015	13.492	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.836	-0.917	12.564	-0.261	-0.261	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.808	0.901	13.451	0.101	0.101	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.009	-0.021	11.600	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.029	0.021	14.726	0.046	0.046	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.797	-0.916	16.695	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.090	-0.058	18.682	0.032	0.032	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.001	0.010	20.529	0.021	0.021	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.044	-0.030	23.743	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.002	-0.008	19.576	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.043	0.043	19.590	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.035	0.027	15.507	0.021	0.021	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.015	-0.005	13.835	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.017	0.008	9.085	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.015	-0.003	9.536	0.102	0.102	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.059	0.013	9.968	0.062	0.062	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.077	-0.033	8.650	0.241	0.241	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.005	-0.016	5.100	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.830	0.922	7.024	0.278	0.278	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.965	0.971	7.901	-0.856	-0.856	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.777	0.866	2.284	-4.438	-3.755	4.435	-1.964	-3.153	0.004
60	A	61	TYR	0	-0.029	-0.014	5.864	0.236	0.236	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.022	-0.008	8.896	0.111	0.111	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.017	-0.052	11.879	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.020	-0.020	15.362	0.033	0.033	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.858	-0.889	16.977	0.514	0.514	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.054	-0.033	9.805	0.035	0.035	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.023	0.015	12.616	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.903	0.947	9.453	-1.085	-1.085	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.021	0.015	6.380	0.929	0.929	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.048	-0.008	3.494	-0.709	-0.513	0.008	-0.050	-0.154	0.000
70	A	71	ASN	0	0.031	0.007	7.802	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.002	-0.009	9.223	-0.152	-0.152	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.833	-0.894	10.779	0.177	0.177	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.044	-0.022	12.620	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.044	0.005	14.489	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.007	0.007	12.138	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.009	0.022	7.324	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.028	0.017	11.064	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.807	0.882	13.764	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.021	0.009	7.365	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.003	0.006	10.137	-0.173	-0.173	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.000	-0.001	10.963	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.027	0.000	10.728	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.026	0.002	6.843	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.035	-0.012	11.260	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.857	-0.910	14.409	-0.236	-0.236	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.032	0.023	13.301	0.029	0.029	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.008	0.008	11.295	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.018	0.002	15.378	0.043	0.043	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.070	-0.043	17.921	0.049	0.049	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.010	-0.007	15.417	0.027	0.027	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.863	0.941	19.533	0.328	0.328	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.003	0.010	16.130	0.014	0.014	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.053	0.013	19.544	0.033	0.033	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.093	0.036	19.609	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.006	0.008	20.029	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.011	-0.008	17.579	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.034	0.035	15.636	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.051	0.015	13.523	-0.109	-0.109	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.022	0.011	12.014	-0.184	-0.184	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.017	0.012	11.766	-0.156	-0.156	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.008	0.001	9.648	-0.346	-0.346	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.044	-0.043	7.627	-0.538	-0.538	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.879	0.965	7.107	1.097	1.097	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.022	-0.010	2.313	-1.711	-0.870	1.127	-0.625	-1.343	0.002
105	A	106	VAL	0	-0.021	0.003	3.077	1.181	2.071	0.050	-0.355	-0.584	0.000
106	A	107	SER	0	-0.018	-0.013	2.659	-0.844	-0.071	1.486	-0.914	-1.345	-0.011
107	A	108	ILE	0	0.058	0.011	2.246	-0.585	-0.789	2.836	-0.797	-1.836	0.001
108	A	109	ARG	1	0.870	0.926	4.632	-1.163	-1.151	-0.001	-0.017	0.007	0.000
109	A	110	HIS	0	-0.037	-0.018	7.519	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.059	0.020	5.797	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.748	-0.874	8.729	0.389	0.389	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.027	-0.022	10.667	0.032	0.032	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.046	0.023	11.654	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.055	-0.027	12.338	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.001	-0.007	14.666	0.016	0.016	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.714	0.823	16.550	0.135	0.135	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.848	0.920	16.575	0.251	0.251	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.807	-0.888	18.397	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	120	ASN	0	0.055	0.041	20.815	0.020	0.020	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.021	0.012	23.032	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.047	-0.021	25.964	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.788	-0.858	21.255	-0.098	-0.098	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.032	0.003	23.135	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.077	-0.047	17.744	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.018	0.008	21.668	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.056	-0.033	23.524	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.002	0.005	24.420	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.922	0.938	20.359	0.213	0.213	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.903	-0.944	21.237	-0.238	-0.238	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.057	0.025	21.017	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.016	0.038	16.630	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.007	0.005	16.656	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.865	0.917	16.413	0.160	0.160	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.016	-0.026	15.965	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.027	-0.030	11.548	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.014	-0.009	11.859	-0.143	-0.143	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.041	-0.006	13.277	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.019	0.011	9.718	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.067	-0.044	7.812	-0.214	-0.214	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.026	-0.019	9.156	-0.130	-0.130	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.033	-0.027	11.626	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.038	0.016	14.207	0.088	0.088	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.932	0.947	16.643	0.321	0.321	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.828	-0.864	19.257	-0.207	-0.207	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.013	0.003	18.089	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.767	-0.854	14.269	-0.196	-0.196	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.005	0.000	17.833	0.029	0.029	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.016	-0.041	20.267	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.034	0.030	21.774	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.030	0.013	17.744	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.024	-0.004	16.604	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.732	-0.828	12.282	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.045	0.014	14.352	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.013	-0.004	16.769	0.021	0.021	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.774	-0.884	18.708	0.088	0.088	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.013	-0.005	22.430	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.027	-0.015	23.946	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.023	0.006	26.221	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.035	-0.032	26.805	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.002	0.000	29.071	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.047	0.020	30.519	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.014	-0.001	30.200	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.016	-0.007	25.993	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.050	0.023	23.721	0.007	0.007	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.069	-0.015	22.855	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.010	-0.003	19.092	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.772	0.858	19.788	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.045	-0.017	14.475	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.005	0.012	16.103	0.033	0.033	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.093	-0.081	11.871	0.053	0.053	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.013	0.008	13.540	0.093	0.093	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.788	-0.893	16.302	0.229	0.229	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.087	-0.035	11.248	0.058	0.058	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.050	0.009	13.639	0.028	0.028	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.045	-0.013	7.595	0.074	0.074	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.022	-0.023	4.963	0.357	0.357	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.099	0.072	8.828	0.031	0.031	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.091	-0.033	10.753	0.225	0.225	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.019	0.004	12.540	-0.081	-0.081	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.846	-0.904	14.975	0.305	0.305	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.029	-0.007	17.429	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.045	-0.017	19.988	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.038	-0.020	14.328	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.014	-0.001	18.408	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.858	-0.927	14.429	0.263	0.263	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.062	0.028	18.428	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.739	0.845	13.503	0.123	0.123	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.005	-0.004	19.011	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.014	0.010	19.108	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.018	0.013	21.667	0.013	0.013	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.000	0.007	23.877	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.872	-0.949	26.387	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.930	-0.966	24.502	-0.136	-0.136	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.885	0.961	26.453	0.066	0.066	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.001	-0.007	30.034	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.001	0.007	28.688	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.050	0.028	32.974	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.793	-0.905	35.181	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.051	-0.020	37.170	0.005	0.005	0.000	0.000	0.000	0.000
200	A	201	HIS	0	-0.019	-0.029	33.141	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.014	0.010	31.248	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.851	0.944	32.499	0.012	0.012	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.747	-0.865	33.952	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.015	0.025	26.779	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.004	-0.014	30.298	0.008	0.008	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.030	-0.015	31.685	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.781	-0.882	29.857	0.043	0.043	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.040	-0.030	25.652	0.009	0.009	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.788	0.881	29.398	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	211	TRP	0	-0.049	-0.011	32.218	0.005	0.005	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.021	0.002	29.542	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.014	-0.001	25.826	0.013	0.013	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.064	0.035	27.793	0.012	0.012	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.854	0.922	27.717	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.021	-0.021	21.771	0.017	0.017	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.021	0.007	22.545	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.035	0.028	22.501	0.007	0.007	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.006	-0.002	17.178	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.078	0.040	18.524	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.056	-0.045	12.162	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.002	0.001	15.052	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.895	0.926	11.233	0.276	0.276	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.062	0.030	16.788	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.008	0.021	17.435	0.012	0.012	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.021	0.001	18.406	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.763	0.870	12.688	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.000	0.012	18.476	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.036	0.012	17.298	0.024	0.024	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.971	0.988	20.044	-0.235	-0.235	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.013	-0.007	21.811	0.010	0.010	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.027	-0.008	21.778	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.017	-0.010	17.960	0.021	0.021	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.008	0.009	18.179	0.017	0.017	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.043	0.027	18.945	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.077	0.031	14.990	-0.048	-0.048	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.024	0.013	13.772	0.034	0.034	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.032	0.009	15.106	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.793	-0.886	15.745	0.180	0.180	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.905	0.951	9.932	-0.405	-0.405	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.016	0.005	12.126	-0.084	-0.084	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.037	-0.022	14.190	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.043	-0.016	12.372	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.042	-0.034	10.845	-0.084	-0.084	0.000	0.000	0.000	0.000
244	A	245	PHE	0	0.035	0.021	12.366	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	246	LYS	1	1.003	0.988	16.072	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.004	0.010	11.553	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.039	-0.016	13.336	-0.105	-0.105	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.018	0.006	15.429	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.881	0.942	16.165	0.164	0.164	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.025	-0.025	14.035	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.012	0.015	16.852	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.046	-0.009	14.798	0.004	0.004	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.013	-0.009	17.974	0.048	0.048	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.017	-0.004	16.559	-0.051	-0.051	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.856	-0.917	18.799	-0.139	-0.139	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.042	-0.013	16.359	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.082	0.031	19.491	0.039	0.039	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.023	-0.029	21.011	0.007	0.007	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.014	0.014	20.766	0.015	0.015	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.792	-0.878	24.705	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	262	GLN	0	0.002	-0.018	27.779	0.011	0.011	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.766	0.850	29.390	0.034	0.034	0.000	0.000	0.000	0.000
263	A	264	ILE	0	-0.056	-0.010	26.398	0.005	0.005	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.054	-0.017	22.788	0.010	0.010	0.000	0.000	0.000	0.000
265	A	266	TRP	0	0.009	0.001	24.118	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.036	-0.021	26.646	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.017	-0.027	27.289	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	269	TRP	0	0.032	0.022	17.211	0.008	0.008	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.024	0.010	23.995	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.021	0.013	26.047	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.015	-0.010	18.860	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.013	-0.002	20.376	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.051	0.022	22.590	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.019	-0.035	25.829	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.037	-0.015	17.936	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.797	0.893	22.059	0.119	0.119	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.065	-0.025	23.893	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.001	0.015	24.604	0.001	0.001	0.000	0.000	0.000	0.000
279	A	280	ASN	0	0.025	0.026	25.631	0.008	0.008	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.030	0.015	24.157	0.002	0.002	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.022	0.016	19.067	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.820	-0.897	22.468	0.084	0.084	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.003	-0.003	25.292	0.004	0.004	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.014	0.030	23.288	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.851	0.889	19.966	-0.175	-0.175	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.868	0.932	24.453	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.000	0.005	26.858	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.034	-0.011	21.876	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	PHE	0	-0.013	-0.009	24.017	0.008	0.008	0.000	0.000	0.000	0.000
290	A	291	GLN	0	0.000	0.012	29.129	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.976	0.985	31.993	-0.066	-0.066	0.000	0.000	0.000	0.000
292	A	293	MET	0	-0.011	0.015	29.831	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.976	0.977	34.814	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.033	0.038	35.629	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.794	-0.882	33.396	0.022	0.022	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.917	0.940	36.832	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	298	ASN	0	-0.032	-0.026	31.585	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.058	0.039	35.300	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	PHE	0	0.010	0.017	33.746	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.895	0.927	37.558	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.049	0.041	40.108	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.057	0.022	35.999	0.002	0.002	0.000	0.000	0.000	0.000
303	A	304	SER	0	0.002	0.004	37.674	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	THR	0	-0.098	-0.053	39.146	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.842	-0.929	41.329	0.014	0.014	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.845	0.903	34.432	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.897	0.953	40.451	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	309	MET	0	-0.044	-0.031	42.295	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.879	-0.936	41.564	0.016	0.016	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.869	-0.924	37.891	0.038	0.038	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.104	-0.029	42.580	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)