FMO DATABASE

FMODB ID: Z2QQN

Calculation Name: 2R7J-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4727710.171793
FMO2-HF: Nuclear repulsion	4601098.245914
FMO2-HF: Total energy	-126611.925879
FMO2-MP2: Total energy	-126979.61015

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:1:ACE )

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

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.
19.292	-1.616	26.292	-0.151	-5.233	-0.021

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : -0.067

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	3	GLU	-1	-0.809	-0.856	3.366	0.612	-0.321	0.044	1.671	-0.782	-0.004
4	A	4	LEU	0	0.030	0.015	6.757	-0.152	-0.152	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.006	0.000	9.520	0.094	0.094	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.061	-0.016	6.053	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.007	-0.028	6.115	0.155	0.155	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.038	-0.015	10.898	0.153	0.153	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.040	0.024	13.844	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.033	-0.012	16.643	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.004	-0.005	19.658	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.040	0.003	23.262	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.910	-0.958	26.255	-0.120	-0.120	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.057	-0.041	28.536	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.938	-0.972	31.088	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.016	-0.009	27.476	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.031	-0.008	22.244	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.965	1.005	22.641	0.150	0.150	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.001	-0.036	16.760	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.025	-0.022	18.557	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.028	0.007	15.391	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.021	0.008	11.714	0.044	0.044	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.015	0.000	15.552	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.056	0.019	14.303	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.033	0.010	15.296	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.006	0.017	17.034	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.019	-0.007	10.974	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.877	0.942	14.207	0.097	0.097	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.026	0.012	15.847	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.014	0.052	11.110	0.039	0.039	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.019	-0.038	10.669	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.096	-0.035	14.645	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.005	0.012	17.673	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.930	0.961	18.711	0.050	0.050	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	-0.013	17.798	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.902	-0.930	20.474	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.985	0.953	20.147	0.032	0.032	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.882	0.959	19.768	0.088	0.088	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.821	-0.936	20.123	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.063	-0.047	14.401	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.859	-0.931	14.616	-0.237	-0.237	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.878	0.957	16.039	0.142	0.142	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.008	-0.018	14.631	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.020	0.003	16.694	0.039	0.039	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.822	-0.921	18.321	-0.159	-0.159	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.074	-0.036	19.608	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.026	0.024	21.465	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.026	-0.022	24.325	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.013	-0.013	20.592	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.036	0.039	21.004	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.018	0.010	17.512	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.001	-0.005	14.977	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.024	-0.001	10.747	0.029	0.029	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.023	0.014	11.917	0.047	0.047	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.037	0.010	11.564	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.054	-0.015	10.856	0.103	0.103	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.004	-0.014	7.142	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.906	0.983	6.889	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.938	0.959	6.572	-0.304	-0.304	0.000	0.000	0.000	0.000
60	A	60	ARG	0	-0.133	0.005	2.224	20.172	-0.859	25.990	-1.385	-3.575	-0.017
61	A	61	TYR	0	-0.046	-0.012	4.188	0.064	0.113	0.000	-0.008	-0.041	0.000
62	A	62	ASN	0	-0.024	-0.002	7.236	0.226	0.226	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.006	-0.013	9.448	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.009	-0.008	12.850	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.927	-0.960	14.289	0.086	0.086	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.058	-0.042	7.042	0.157	0.157	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.026	0.022	10.130	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.887	0.938	6.408	-0.611	-0.611	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.042	0.032	4.101	0.681	0.900	0.000	-0.028	-0.191	0.000
70	A	70	MET	0	-0.032	-0.016	3.904	0.149	0.290	0.002	-0.041	-0.102	0.000
71	A	71	ASN	0	0.004	-0.002	6.211	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.017	-0.021	9.235	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.900	-0.961	10.597	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.023	0.014	12.140	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.038	0.002	14.745	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.021	0.023	11.927	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.034	0.033	8.983	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.034	0.011	11.728	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.808	0.873	14.948	0.076	0.076	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.002	-0.006	9.317	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.016	0.010	12.520	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.024	-0.015	13.246	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.044	-0.007	14.168	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.030	0.006	10.131	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.037	-0.008	14.705	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.962	-0.976	17.485	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.018	0.013	17.317	0.020	0.020	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.010	0.008	14.745	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.050	0.021	18.982	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.136	-0.063	22.125	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.025	-0.025	19.371	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.924	0.981	23.479	0.116	0.116	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.029	0.026	19.741	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.082	0.033	23.110	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.071	0.010	23.346	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.013	-0.012	23.123	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.044	-0.038	20.827	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.039	0.038	18.545	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.045	0.015	16.557	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.006	0.021	15.213	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.008	0.009	14.445	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.026	-0.003	12.745	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.064	-0.036	10.938	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.941	0.986	10.092	0.247	0.247	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.005	0.002	4.524	-0.165	-0.142	0.000	-0.011	-0.011	0.000
106	A	106	VAL	0	-0.052	-0.022	6.320	0.410	0.410	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.029	-0.020	5.573	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.087	0.024	3.099	-0.209	0.025	0.091	-0.134	-0.191	0.000
109	A	109	ARG	1	0.897	0.963	6.654	-0.753	-0.753	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.011	0.000	9.219	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.063	0.016	8.790	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.729	-0.876	10.640	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.032	-0.035	12.270	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.022	0.024	14.533	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.057	-0.014	14.224	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.017	0.002	15.982	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.745	0.851	18.649	0.043	0.043	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.965	0.976	19.376	0.141	0.141	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.880	-0.922	20.117	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.033	0.026	22.689	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.032	0.007	24.857	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.016	-0.008	28.038	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.805	-0.879	23.684	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.077	0.027	25.965	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.092	-0.044	20.750	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.035	0.003	24.618	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.083	-0.053	26.010	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.002	0.008	27.231	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.979	0.978	24.202	0.101	0.101	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.903	-0.945	24.884	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.036	0.015	25.113	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.020	0.029	19.705	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.028	0.002	20.393	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.937	0.986	20.507	0.044	0.044	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.005	-0.022	19.346	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.013	-0.011	15.179	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.010	-0.010	15.892	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.050	-0.014	16.979	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.034	0.002	13.271	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.061	-0.037	11.941	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.046	-0.028	13.046	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.037	-0.018	14.915	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.020	0.007	17.885	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.949	0.961	19.764	0.071	0.071	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.920	-0.941	22.399	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.002	-0.001	21.115	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.813	-0.884	17.320	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.000	-0.002	20.879	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.019	-0.053	23.121	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.040	0.025	24.015	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.016	0.008	21.340	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.019	-0.001	19.880	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.774	-0.859	13.880	0.074	0.074	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.007	0.014	16.969	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.009	-0.001	18.582	0.017	0.017	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.905	-0.962	19.751	0.047	0.047	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.013	-0.001	23.154	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.029	-0.020	24.937	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.038	0.006	27.448	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.029	-0.013	28.497	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.061	-0.029	30.913	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.063	0.021	32.980	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.008	0.004	32.230	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.009	-0.014	27.699	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.050	0.015	25.568	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.082	-0.024	24.561	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.037	0.001	20.525	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.956	0.975	20.423	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.024	-0.014	15.237	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.036	0.020	16.931	0.028	0.028	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.079	-0.070	11.996	0.038	0.038	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.034	-0.008	12.950	0.029	0.029	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.943	-0.967	15.245	0.086	0.086	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.067	-0.015	11.295	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.041	-0.003	13.009	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.040	-0.015	7.334	0.013	0.013	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.016	-0.015	3.039	-0.583	-0.193	0.165	-0.215	-0.340	0.000
178	A	178	PRO	0	0.057	0.042	7.476	0.129	0.129	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.115	-0.054	9.683	0.157	0.157	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.032	0.004	10.126	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.900	-0.933	13.238	0.209	0.209	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.120	0.031	16.086	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.061	-0.021	18.813	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.041	-0.023	14.712	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.021	-0.023	17.870	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.927	-0.970	14.664	0.275	0.275	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.063	0.020	18.448	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.778	0.869	15.894	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.014	0.000	20.366	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.013	0.003	21.398	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.013	0.008	23.940	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASN	0	0.012	0.029	26.667	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.881	-0.957	29.116	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.948	-0.963	27.507	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.920	0.979	29.336	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.002	-0.016	32.518	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.006	0.002	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.006	0.003	35.045	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.783	-0.907	36.917	0.019	0.019	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.004	-0.008	38.055	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.019	0.005	35.593	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.002	0.025	33.027	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.899	0.949	34.086	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.824	-0.897	35.481	0.022	0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.017	0.027	28.384	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.026	-0.035	31.413	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.030	-0.023	32.830	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.836	-0.917	30.702	0.047	0.047	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.042	-0.027	26.656	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.825	0.918	30.210	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	211	TRP	0	-0.006	0.000	32.841	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.030	0.038	29.698	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.034	-0.027	26.215	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.088	0.040	28.430	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.851	0.929	27.625	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.024	-0.024	21.681	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.020	0.000	22.980	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.037	0.025	23.109	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.004	0.002	17.938	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.081	0.042	19.689	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.090	-0.061	13.305	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.017	0.013	17.256	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.928	0.948	13.613	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.061	0.037	19.130	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.024	0.025	19.358	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.021	0.009	20.400	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.918	0.968	14.651	-0.132	-0.132	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.024	-0.001	19.726	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.049	0.020	17.249	0.017	0.017	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.990	1.006	20.260	-0.183	-0.183	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.060	0.016	21.304	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.041	-0.006	21.508	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.016	-0.023	17.290	0.017	0.017	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.000	0.002	17.716	0.024	0.024	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.030	0.026	19.191	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.094	0.039	13.903	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.041	-0.010	14.569	0.022	0.022	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.036	0.002	15.590	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.821	-0.908	15.041	0.224	0.224	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.936	0.961	10.261	-0.462	-0.462	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.037	-0.018	12.848	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.027	-0.025	15.176	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.043	-0.011	12.761	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.005	-0.013	11.925	-0.037	-0.037	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.029	0.026	13.866	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	246	LYS	1	1.005	0.995	16.960	-0.100	-0.100	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.017	0.007	13.097	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.011	0.000	15.463	-0.039	-0.039	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.021	0.015	17.727	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.854	0.922	18.205	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.058	-0.049	16.476	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.006	0.008	18.899	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.038	0.000	17.135	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.011	-0.007	20.121	0.017	0.017	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.026	-0.017	18.774	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.911	-0.941	20.980	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.055	-0.014	18.119	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.071	0.024	22.077	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.026	-0.035	23.404	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.019	-0.001	22.859	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.775	-0.876	26.815	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.020	-0.001	29.347	0.007	0.007	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.779	0.872	31.251	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.022	-0.009	27.868	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.011	0.012	24.175	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.006	0.004	24.883	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.081	0.008	27.519	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.006	-0.012	27.408	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	TRP	0	0.029	0.022	18.060	0.007	0.007	0.000	0.000	0.000	0.000
270	A	270	TYR	0	0.069	0.009	24.904	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.020	0.015	27.136	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.016	-0.012	19.409	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.032	0.007	22.225	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.023	-0.008	23.901	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.040	-0.039	26.591	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.018	19.729	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.917	0.969	24.101	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.093	-0.030	25.483	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.021	0.021	25.833	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	ASN	0	0.068	0.040	25.706	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.025	0.033	24.862	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.068	0.027	19.253	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.900	-0.960	22.755	0.106	0.106	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.075	-0.035	25.423	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	CYS	0	-0.043	0.021	23.569	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.889	0.924	19.549	-0.181	-0.181	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.951	0.998	24.446	-0.074	-0.074	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.044	0.004	27.714	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.024	-0.007	21.918	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.021	-0.005	23.564	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.022	0.002	28.772	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.961	0.975	31.909	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	293	MET	0	0.021	0.042	30.312	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.965	0.966	35.214	-0.042	-0.042	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.052	0.056	36.543	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.905	-0.973	33.764	0.055	0.055	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.776	0.884	30.163	-0.058	-0.058	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.032	-0.039	36.407	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.004	0.005	37.815	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.054	0.032	35.141	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.926	0.955	39.091	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.032	0.024	41.280	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.035	0.022	36.902	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.005	-0.015	38.609	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.052	-0.027	39.704	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.847	-0.896	42.248	0.026	0.026	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.892	0.960	35.418	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.897	0.942	40.964	-0.038	-0.038	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.029	-0.033	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.893	-0.939	42.277	0.025	0.025	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.961	-0.989	39.533	0.034	0.034	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.092	-0.034	43.228	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	NME	0	-0.009	0.011	46.602	-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:1:ACE )