FMO DATABASE

FMODB ID: R5NV8

Calculation Name: 1FC7-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FC7

Chain ID: A

ChEMBL ID:

UniProt ID: O04073

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5755526.056121
FMO2-HF: Nuclear repulsion	5615096.588371
FMO2-HF: Total energy	-140429.467749
FMO2-MP2: Total energy	-140847.356432

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:77:ACE )

Summations of interaction energy for fragment #1(A:77: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.
1.333	1.999	-0.006	-0.282	-0.378	0

Interaction energy analysis for fragmet #1(A:77:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.008

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].
3	A	79	THR	0	0.021	0.026	3.827	1.345	2.011	-0.006	-0.282	-0.378
4	A	80	SER	0	0.070	0.017	6.556	-0.014	-0.014	0.000	0.000	0.000
5	A	81	GLU	-1	-0.790	-0.855	10.036	-0.289	-0.289	0.000	0.000	0.000
6	A	82	GLN	0	0.051	0.022	5.948	-0.776	-0.776	0.000	0.000	0.000
7	A	83	LEU	0	-0.019	-0.017	8.068	0.091	0.091	0.000	0.000	0.000
8	A	84	LEU	0	0.013	0.029	10.494	0.090	0.090	0.000	0.000	0.000
9	A	85	PHE	0	-0.004	-0.009	12.484	0.046	0.046	0.000	0.000	0.000
10	A	86	LEU	0	-0.023	-0.023	9.656	0.072	0.072	0.000	0.000	0.000
11	A	87	GLU	-1	-0.846	-0.873	13.645	-0.241	-0.241	0.000	0.000	0.000
12	A	88	ALA	0	0.046	0.028	16.373	0.043	0.043	0.000	0.000	0.000
13	A	89	TRP	0	-0.007	-0.019	15.843	0.000	0.000	0.000	0.000	0.000
14	A	90	ARG	1	0.944	0.963	12.894	0.445	0.445	0.000	0.000	0.000
15	A	91	ALA	0	0.005	0.004	18.413	0.029	0.029	0.000	0.000	0.000
16	A	92	VAL	0	0.041	0.018	21.381	0.023	0.023	0.000	0.000	0.000
17	A	93	ASP	-1	-0.938	-0.971	19.811	-0.207	-0.207	0.000	0.000	0.000
18	A	94	ARG	1	0.909	0.935	18.983	0.211	0.211	0.000	0.000	0.000
19	A	95	ALA	0	-0.005	-0.014	23.625	0.015	0.015	0.000	0.000	0.000
20	A	96	TYR	0	-0.010	0.014	25.926	0.009	0.009	0.000	0.000	0.000
21	A	97	VAL	0	0.046	0.021	27.713	0.004	0.004	0.000	0.000	0.000
22	A	98	ASP	-1	-0.766	-0.872	30.007	-0.098	-0.098	0.000	0.000	0.000
23	A	99	LYS	1	0.835	0.930	25.651	0.125	0.125	0.000	0.000	0.000
24	A	100	SER	0	-0.067	-0.039	27.465	-0.004	-0.004	0.000	0.000	0.000
25	A	101	PHE	0	-0.082	-0.058	24.055	-0.007	-0.007	0.000	0.000	0.000
26	A	102	ASN	0	-0.033	-0.019	27.178	0.001	0.001	0.000	0.000	0.000
27	A	103	GLY	0	0.007	0.020	29.169	0.003	0.003	0.000	0.000	0.000
28	A	104	GLN	0	-0.027	0.003	23.936	-0.014	-0.014	0.000	0.000	0.000
29	A	105	SER	0	-0.039	-0.036	21.695	0.000	0.000	0.000	0.000	0.000
30	A	106	TRP	0	0.085	0.032	20.188	-0.023	-0.023	0.000	0.000	0.000
31	A	107	PHE	0	0.047	0.022	13.081	-0.032	-0.032	0.000	0.000	0.000
32	A	108	LYS	1	0.972	0.967	16.008	0.137	0.137	0.000	0.000	0.000
33	A	109	LEU	0	0.032	0.043	16.440	-0.039	-0.039	0.000	0.000	0.000
34	A	110	ARG	1	0.964	1.005	10.637	0.565	0.565	0.000	0.000	0.000
35	A	111	GLU	-1	-0.922	-0.970	10.939	-0.778	-0.778	0.000	0.000	0.000
36	A	112	THR	0	-0.027	-0.021	12.516	-0.034	-0.034	0.000	0.000	0.000
37	A	113	TYR	0	0.037	0.004	14.526	0.002	0.002	0.000	0.000	0.000
38	A	114	LEU	0	-0.047	-0.012	8.620	-0.037	-0.037	0.000	0.000	0.000
39	A	115	LYS	1	0.819	0.916	8.804	0.748	0.748	0.000	0.000	0.000
40	A	116	LYS	1	0.892	0.933	11.660	0.292	0.292	0.000	0.000	0.000
41	A	117	GLU	-1	-0.837	-0.902	14.180	-0.200	-0.200	0.000	0.000	0.000
42	A	118	PRO	0	-0.003	0.012	13.239	-0.068	-0.068	0.000	0.000	0.000
43	A	119	MET	0	-0.042	-0.031	11.490	-0.041	-0.041	0.000	0.000	0.000
44	A	120	ASP	-1	-0.913	-0.937	11.599	-0.331	-0.331	0.000	0.000	0.000
45	A	121	ARG	1	0.938	0.959	13.297	0.160	0.160	0.000	0.000	0.000
46	A	122	ARG	1	0.925	0.967	14.952	0.220	0.220	0.000	0.000	0.000
47	A	123	ALA	0	0.013	-0.006	17.529	-0.011	-0.011	0.000	0.000	0.000
48	A	124	GLN	0	0.006	0.019	16.139	-0.006	-0.006	0.000	0.000	0.000
49	A	125	THR	0	0.024	-0.032	14.481	-0.021	-0.021	0.000	0.000	0.000
50	A	126	TYR	0	-0.075	-0.067	16.459	0.005	0.005	0.000	0.000	0.000
51	A	127	ASP	-1	-0.863	-0.916	20.014	-0.154	-0.154	0.000	0.000	0.000
52	A	128	ALA	0	-0.008	-0.001	16.632	0.006	0.006	0.000	0.000	0.000
53	A	129	ILE	0	-0.007	-0.018	17.219	0.000	0.000	0.000	0.000	0.000
54	A	130	ARG	1	0.825	0.877	19.627	0.168	0.168	0.000	0.000	0.000
55	A	131	LYS	1	0.805	0.920	20.548	0.214	0.214	0.000	0.000	0.000
56	A	132	LEU	0	-0.007	0.000	17.914	0.006	0.006	0.000	0.000	0.000
57	A	133	LEU	0	-0.038	-0.019	21.229	0.014	0.014	0.000	0.000	0.000
58	A	134	ALA	0	-0.016	-0.012	24.162	0.013	0.013	0.000	0.000	0.000
59	A	135	VAL	0	-0.035	-0.007	23.378	0.010	0.010	0.000	0.000	0.000
60	A	136	LEU	0	-0.051	-0.022	24.927	0.006	0.006	0.000	0.000	0.000
61	A	137	ASP	-1	-0.896	-0.928	28.114	-0.096	-0.096	0.000	0.000	0.000
62	A	138	ASP	-1	-0.713	-0.853	30.376	-0.096	-0.096	0.000	0.000	0.000
63	A	139	PRO	0	-0.059	-0.022	30.824	-0.006	-0.006	0.000	0.000	0.000
64	A	140	PHE	0	-0.031	-0.015	32.937	0.003	0.003	0.000	0.000	0.000
65	A	141	THR	0	-0.034	-0.022	26.722	-0.004	-0.004	0.000	0.000	0.000
66	A	142	ARG	1	0.807	0.902	27.490	0.102	0.102	0.000	0.000	0.000
67	A	143	PHE	0	0.019	0.001	21.159	-0.004	-0.004	0.000	0.000	0.000
68	A	144	LEU	0	-0.027	0.001	25.200	0.013	0.013	0.000	0.000	0.000
69	A	145	GLU	-1	-0.759	-0.867	23.983	-0.148	-0.148	0.000	0.000	0.000
70	A	146	PRO	0	0.068	0.032	23.456	0.013	0.013	0.000	0.000	0.000
71	A	147	SER	0	-0.046	-0.016	26.263	0.008	0.008	0.000	0.000	0.000
72	A	148	ARG	1	0.958	0.981	29.096	0.083	0.083	0.000	0.000	0.000
73	A	149	LEU	0	0.016	0.027	26.457	0.006	0.006	0.000	0.000	0.000
74	A	150	ALA	0	-0.022	-0.026	29.692	0.007	0.007	0.000	0.000	0.000
75	A	151	ALA	0	-0.061	-0.053	31.605	0.006	0.006	0.000	0.000	0.000
76	A	152	LEU	0	0.018	0.016	31.723	0.004	0.004	0.000	0.000	0.000
77	A	153	ARG	1	0.812	0.896	28.512	0.097	0.097	0.000	0.000	0.000
78	A	154	ARG	1	0.916	0.966	33.659	0.063	0.063	0.000	0.000	0.000
79	A	155	GLY	0	0.054	0.041	37.541	0.003	0.003	0.000	0.000	0.000
80	A	156	THR	0	-0.025	-0.016	39.361	0.001	0.001	0.000	0.000	0.000
81	A	157	ALA	0	-0.013	0.012	42.479	0.002	0.002	0.000	0.000	0.000
82	A	158	GLY	0	-0.010	-0.023	43.434	0.003	0.003	0.000	0.000	0.000
83	A	159	SER	0	-0.073	-0.012	43.548	-0.003	-0.003	0.000	0.000	0.000
84	A	160	VAL	0	0.021	0.001	40.248	0.000	0.000	0.000	0.000	0.000
85	A	161	THR	0	-0.058	-0.028	43.580	0.001	0.001	0.000	0.000	0.000
86	A	162	GLY	0	0.108	0.037	45.065	-0.002	-0.002	0.000	0.000	0.000
87	A	163	VAL	0	0.032	0.010	46.406	0.002	0.002	0.000	0.000	0.000
88	A	164	GLY	0	-0.011	0.001	48.390	0.001	0.001	0.000	0.000	0.000
89	A	165	LEU	0	0.012	0.010	46.520	0.001	0.001	0.000	0.000	0.000
90	A	166	GLU	-1	-0.929	-0.940	43.623	-0.052	-0.052	0.000	0.000	0.000
91	A	167	ILE	0	-0.006	-0.006	39.747	0.001	0.001	0.000	0.000	0.000
92	A	168	THR	0	-0.028	-0.036	40.492	-0.004	-0.004	0.000	0.000	0.000
93	A	169	TYR	0	-0.072	-0.033	35.274	-0.001	-0.001	0.000	0.000	0.000
94	A	170	ASP	-1	-0.826	-0.919	40.794	-0.051	-0.051	0.000	0.000	0.000
95	A	171	GLY	0	0.024	0.016	42.481	-0.003	-0.003	0.000	0.000	0.000
96	A	172	GLY	0	-0.048	-0.021	43.918	-0.001	-0.001	0.000	0.000	0.000
97	A	173	SER	0	-0.086	-0.054	38.418	-0.002	-0.002	0.000	0.000	0.000
98	A	174	GLY	0	0.103	0.073	40.762	-0.001	-0.001	0.000	0.000	0.000
99	A	175	LYS	1	0.888	0.921	32.996	0.089	0.089	0.000	0.000	0.000
100	A	176	ASP	-1	-0.839	-0.912	38.928	-0.054	-0.054	0.000	0.000	0.000
101	A	177	VAL	0	0.005	0.007	39.619	-0.002	-0.002	0.000	0.000	0.000
102	A	178	VAL	0	0.007	-0.006	42.279	0.003	0.003	0.000	0.000	0.000
103	A	179	VAL	0	-0.006	0.009	44.832	-0.002	-0.002	0.000	0.000	0.000
104	A	180	LEU	0	-0.050	-0.019	44.159	0.001	0.001	0.000	0.000	0.000
105	A	181	THR	0	0.024	-0.025	46.743	0.003	0.003	0.000	0.000	0.000
106	A	182	PRO	0	0.002	0.024	48.787	-0.001	-0.001	0.000	0.000	0.000
107	A	183	ALA	0	-0.016	-0.005	49.862	0.001	0.001	0.000	0.000	0.000
108	A	184	PRO	0	0.028	0.003	51.671	0.001	0.001	0.000	0.000	0.000
109	A	185	GLY	0	-0.022	-0.009	55.245	0.000	0.000	0.000	0.000	0.000
110	A	186	GLY	0	-0.013	-0.009	53.026	0.000	0.000	0.000	0.000	0.000
111	A	187	PRO	0	-0.018	-0.024	51.869	0.001	0.001	0.000	0.000	0.000
112	A	188	ALA	0	0.060	0.026	51.110	0.001	0.001	0.000	0.000	0.000
113	A	189	GLU	-1	-0.885	-0.932	53.180	-0.030	-0.030	0.000	0.000	0.000
114	A	190	LYS	1	0.907	0.956	55.447	0.029	0.029	0.000	0.000	0.000
115	A	191	ALA	0	-0.062	-0.016	55.719	0.001	0.001	0.000	0.000	0.000
116	A	192	GLY	0	-0.022	-0.012	57.548	0.000	0.000	0.000	0.000	0.000
117	A	193	ALA	0	-0.027	0.000	52.571	0.000	0.000	0.000	0.000	0.000
118	A	194	ARG	1	0.889	0.919	54.036	0.030	0.030	0.000	0.000	0.000
119	A	195	ALA	0	0.018	0.012	50.896	-0.001	-0.001	0.000	0.000	0.000
120	A	196	GLY	0	-0.045	-0.038	49.791	0.001	0.001	0.000	0.000	0.000
121	A	197	ASP	-1	-0.849	-0.924	50.611	-0.036	-0.036	0.000	0.000	0.000
122	A	198	VAL	0	-0.003	-0.015	46.444	-0.003	-0.003	0.000	0.000	0.000
123	A	199	ILE	0	-0.002	-0.001	44.266	0.002	0.002	0.000	0.000	0.000
124	A	200	VAL	0	-0.021	-0.018	45.270	-0.002	-0.002	0.000	0.000	0.000
125	A	201	THR	0	-0.041	-0.028	44.649	-0.002	-0.002	0.000	0.000	0.000
126	A	202	VAL	0	0.018	0.002	42.992	0.002	0.002	0.000	0.000	0.000
127	A	203	ASP	-1	-0.823	-0.920	43.826	-0.042	-0.042	0.000	0.000	0.000
128	A	204	GLY	0	-0.033	-0.013	45.078	0.000	0.000	0.000	0.000	0.000
129	A	205	THR	0	-0.042	-0.025	39.281	-0.002	-0.002	0.000	0.000	0.000
130	A	206	ALA	0	0.011	0.005	41.222	0.000	0.000	0.000	0.000	0.000
131	A	207	VAL	0	0.041	0.011	39.704	-0.004	-0.004	0.000	0.000	0.000
132	A	208	LYS	1	0.887	0.962	39.028	0.053	0.053	0.000	0.000	0.000
133	A	209	GLY	0	-0.042	-0.020	36.557	-0.002	-0.002	0.000	0.000	0.000
134	A	210	LEU	0	-0.006	-0.012	34.500	-0.008	-0.008	0.000	0.000	0.000
135	A	211	SER	0	-0.017	0.002	31.776	0.001	0.001	0.000	0.000	0.000
136	A	212	LEU	0	0.058	0.042	33.926	0.004	0.004	0.000	0.000	0.000
137	A	213	TYR	0	-0.016	-0.032	31.540	0.004	0.004	0.000	0.000	0.000
138	A	214	ASP	-1	-0.865	-0.926	32.186	-0.091	-0.091	0.000	0.000	0.000
139	A	215	VAL	0	0.007	-0.011	35.158	0.005	0.005	0.000	0.000	0.000
140	A	216	SER	0	0.009	-0.009	38.068	0.005	0.005	0.000	0.000	0.000
141	A	217	ASP	-1	-0.922	-0.957	34.721	-0.069	-0.069	0.000	0.000	0.000
142	A	218	LEU	0	-0.038	-0.011	38.358	0.003	0.003	0.000	0.000	0.000
143	A	219	LEU	0	0.027	0.011	40.653	0.004	0.004	0.000	0.000	0.000
144	A	220	GLN	0	-0.082	-0.030	40.021	0.003	0.003	0.000	0.000	0.000
145	A	221	GLY	0	0.011	-0.016	42.886	-0.001	-0.001	0.000	0.000	0.000
146	A	222	GLU	-1	-0.830	-0.911	44.116	-0.036	-0.036	0.000	0.000	0.000
147	A	223	ALA	0	-0.017	0.036	46.467	0.000	0.000	0.000	0.000	0.000
148	A	224	ASP	-1	-0.965	-0.990	49.802	-0.027	-0.027	0.000	0.000	0.000
149	A	225	SER	0	-0.052	-0.055	48.021	0.000	0.000	0.000	0.000	0.000
150	A	226	GLN	0	-0.043	-0.039	50.283	0.000	0.000	0.000	0.000	0.000
151	A	227	VAL	0	-0.050	-0.020	45.658	-0.001	-0.001	0.000	0.000	0.000
152	A	228	GLU	-1	-0.886	-0.929	48.599	-0.033	-0.033	0.000	0.000	0.000
153	A	229	VAL	0	-0.025	-0.009	47.282	-0.002	-0.002	0.000	0.000	0.000
154	A	230	VAL	0	0.019	0.019	48.746	0.002	0.002	0.000	0.000	0.000
155	A	231	LEU	0	0.004	0.001	49.008	-0.002	-0.002	0.000	0.000	0.000
156	A	232	HIS	0	-0.037	-0.018	50.098	0.001	0.001	0.000	0.000	0.000
157	A	233	ALA	0	0.008	0.026	52.126	-0.001	-0.001	0.000	0.000	0.000
158	A	234	PRO	0	0.038	0.022	51.835	-0.001	-0.001	0.000	0.000	0.000
159	A	235	GLY	0	-0.026	-0.004	51.839	0.001	0.001	0.000	0.000	0.000
160	A	236	ALA	0	-0.005	-0.022	53.436	0.002	0.002	0.000	0.000	0.000
161	A	237	PRO	0	0.046	0.012	51.261	0.000	0.000	0.000	0.000	0.000
162	A	238	SER	0	-0.039	-0.013	52.952	0.000	0.000	0.000	0.000	0.000
163	A	239	ASN	0	-0.049	-0.020	55.915	0.002	0.002	0.000	0.000	0.000
164	A	240	THR	0	0.032	0.011	52.610	-0.001	-0.001	0.000	0.000	0.000
165	A	241	ARG	1	0.916	0.957	54.503	0.029	0.029	0.000	0.000	0.000
166	A	242	THR	0	0.027	0.017	53.189	-0.002	-0.002	0.000	0.000	0.000
167	A	243	LEU	0	-0.023	-0.008	52.860	0.002	0.002	0.000	0.000	0.000
168	A	244	GLN	0	0.029	0.018	52.543	-0.002	-0.002	0.000	0.000	0.000
169	A	245	LEU	0	-0.060	-0.023	50.308	0.001	0.001	0.000	0.000	0.000
170	A	246	THR	0	0.056	0.018	51.754	-0.001	-0.001	0.000	0.000	0.000
171	A	247	ARG	1	0.797	0.923	44.321	0.041	0.041	0.000	0.000	0.000
172	A	248	GLN	0	0.043	0.012	50.137	0.001	0.001	0.000	0.000	0.000
173	A	249	LYS	1	0.954	0.985	49.395	0.030	0.030	0.000	0.000	0.000
174	A	250	VAL	0	0.039	0.016	49.751	0.001	0.001	0.000	0.000	0.000
175	A	251	THR	0	-0.060	-0.044	50.603	-0.001	-0.001	0.000	0.000	0.000
176	A	252	ILE	0	0.045	0.029	49.920	0.001	0.001	0.000	0.000	0.000
177	A	253	ASN	0	-0.019	-0.027	53.020	0.000	0.000	0.000	0.000	0.000
178	A	254	PRO	0	-0.055	-0.031	52.510	0.000	0.000	0.000	0.000	0.000
179	A	255	VAL	0	0.015	0.007	54.374	0.000	0.000	0.000	0.000	0.000
180	A	256	THR	0	-0.047	0.010	57.789	0.001	0.001	0.000	0.000	0.000
181	A	257	PHE	0	0.017	-0.003	61.433	-0.001	-0.001	0.000	0.000	0.000
182	A	258	THR	0	0.031	0.013	64.135	0.001	0.001	0.000	0.000	0.000
183	A	259	THR	0	0.008	-0.020	67.843	-0.001	-0.001	0.000	0.000	0.000
184	A	451	CYS	0	-0.018	0.001	68.311	0.001	0.001	0.000	0.000	0.000
185	A	261	SER	0	0.039	-0.014	72.324	0.000	0.000	0.000	0.000	0.000
186	A	262	ASN	0	-0.062	-0.019	76.052	0.000	0.000	0.000	0.000	0.000
187	A	263	VAL	0	-0.008	-0.007	73.000	0.000	0.000	0.000	0.000	0.000
188	A	264	ALA	0	0.056	0.020	75.648	0.000	0.000	0.000	0.000	0.000
189	A	265	ALA	0	0.023	-0.014	75.776	0.000	0.000	0.000	0.000	0.000
190	A	266	ALA	0	-0.058	-0.031	74.231	0.000	0.000	0.000	0.000	0.000
191	A	267	ALA	0	0.026	0.020	71.215	-0.001	-0.001	0.000	0.000	0.000
192	A	268	LEU	0	-0.024	0.006	71.066	0.000	0.000	0.000	0.000	0.000
193	A	269	PRO	0	0.015	0.023	70.107	0.000	0.000	0.000	0.000	0.000
194	A	270	PRO	0	0.003	-0.034	71.032	0.001	0.001	0.000	0.000	0.000
195	A	271	GLY	0	-0.018	-0.002	74.194	0.000	0.000	0.000	0.000	0.000
196	A	272	ALA	0	-0.012	0.015	74.481	0.000	0.000	0.000	0.000	0.000
197	A	273	ALA	0	-0.003	0.004	76.139	0.000	0.000	0.000	0.000	0.000
198	A	274	LYS	1	0.917	0.937	75.745	0.017	0.017	0.000	0.000	0.000
199	A	275	GLN	0	-0.035	0.001	76.479	0.000	0.000	0.000	0.000	0.000
200	A	276	GLN	0	0.018	0.004	73.613	0.000	0.000	0.000	0.000	0.000
201	A	277	LEU	0	-0.001	0.023	69.032	0.000	0.000	0.000	0.000	0.000
202	A	278	GLY	0	0.036	0.016	67.493	0.000	0.000	0.000	0.000	0.000
203	A	279	TYR	0	-0.045	-0.062	61.799	-0.001	-0.001	0.000	0.000	0.000
204	A	280	VAL	0	0.025	0.002	59.369	0.000	0.000	0.000	0.000	0.000
205	A	281	ARG	1	0.836	0.931	55.064	0.031	0.031	0.000	0.000	0.000
206	A	282	LEU	0	-0.012	-0.022	52.999	0.000	0.000	0.000	0.000	0.000
207	A	283	ALA	0	-0.014	-0.002	54.348	-0.001	-0.001	0.000	0.000	0.000
208	A	284	THR	0	0.021	0.022	48.950	-0.002	-0.002	0.000	0.000	0.000
209	A	285	PHE	0	0.041	0.049	47.329	0.002	0.002	0.000	0.000	0.000
210	A	286	ASN	0	0.093	0.021	46.707	-0.002	-0.002	0.000	0.000	0.000
211	A	287	SER	0	0.018	-0.011	46.474	0.000	0.000	0.000	0.000	0.000
212	A	288	ASN	0	-0.018	0.002	48.129	0.001	0.001	0.000	0.000	0.000
213	A	289	THR	0	-0.029	-0.015	50.830	0.001	0.001	0.000	0.000	0.000
214	A	290	THR	0	0.051	0.037	50.682	0.001	0.001	0.000	0.000	0.000
215	A	291	ALA	0	0.073	0.038	53.097	0.001	0.001	0.000	0.000	0.000
216	A	292	ALA	0	-0.008	0.002	55.675	0.001	0.001	0.000	0.000	0.000
217	A	293	ALA	0	0.032	0.005	55.870	0.001	0.001	0.000	0.000	0.000
218	A	294	GLN	0	0.046	0.024	57.229	0.000	0.000	0.000	0.000	0.000
219	A	295	GLN	0	-0.040	-0.012	58.850	0.002	0.002	0.000	0.000	0.000
220	A	296	ALA	0	0.034	0.016	61.066	0.001	0.001	0.000	0.000	0.000
221	A	297	PHE	0	0.056	0.015	57.799	0.001	0.001	0.000	0.000	0.000
222	A	298	THR	0	-0.029	-0.027	62.172	0.001	0.001	0.000	0.000	0.000
223	A	299	GLU	-1	-0.929	-0.973	64.630	-0.018	-0.018	0.000	0.000	0.000
224	A	300	LEU	0	-0.057	-0.018	64.652	0.001	0.001	0.000	0.000	0.000
225	A	301	SER	0	-0.005	0.008	66.204	0.001	0.001	0.000	0.000	0.000
226	A	302	LYS	1	0.932	0.967	67.648	0.019	0.019	0.000	0.000	0.000
227	A	303	GLN	0	-0.028	0.018	70.625	0.001	0.001	0.000	0.000	0.000
228	A	304	GLY	0	-0.006	0.002	71.807	0.000	0.000	0.000	0.000	0.000
229	A	305	VAL	0	-0.075	-0.032	68.795	0.000	0.000	0.000	0.000	0.000
230	A	306	ALA	0	0.013	0.002	71.490	0.000	0.000	0.000	0.000	0.000
231	A	307	GLY	0	0.024	-0.006	68.772	0.000	0.000	0.000	0.000	0.000
232	A	308	LEU	0	-0.039	-0.002	63.294	0.000	0.000	0.000	0.000	0.000
233	A	309	VAL	0	0.037	0.005	63.360	0.000	0.000	0.000	0.000	0.000
234	A	310	LEU	0	-0.013	0.009	56.638	0.000	0.000	0.000	0.000	0.000
235	A	311	ASP	-1	-0.734	-0.816	59.057	-0.029	-0.029	0.000	0.000	0.000
236	A	312	ILE	0	0.003	-0.001	52.894	0.000	0.000	0.000	0.000	0.000
237	A	313	ARG	1	0.785	0.870	53.805	0.026	0.026	0.000	0.000	0.000
238	A	314	ASN	0	0.000	-0.002	52.483	0.000	0.000	0.000	0.000	0.000
239	A	315	ASN	0	0.025	0.024	49.914	-0.002	-0.002	0.000	0.000	0.000
240	A	316	GLY	0	0.081	0.038	46.875	-0.001	-0.001	0.000	0.000	0.000
241	A	317	GLY	0	-0.015	0.005	45.450	-0.003	-0.003	0.000	0.000	0.000
242	A	318	GLY	0	0.003	-0.001	43.681	0.002	0.002	0.000	0.000	0.000
243	A	319	LEU	0	-0.051	-0.052	42.694	-0.002	-0.002	0.000	0.000	0.000
244	A	320	PHE	0	0.055	0.026	41.908	0.002	0.002	0.000	0.000	0.000
245	A	321	PRO	0	0.055	0.009	42.438	0.002	0.002	0.000	0.000	0.000
246	A	322	ALA	0	-0.031	0.006	45.303	0.002	0.002	0.000	0.000	0.000
247	A	323	GLY	0	0.040	0.022	47.502	0.002	0.002	0.000	0.000	0.000
248	A	324	VAL	0	-0.008	-0.001	45.707	0.002	0.002	0.000	0.000	0.000
249	A	325	ASN	0	-0.045	-0.052	48.785	0.001	0.001	0.000	0.000	0.000
250	A	326	VAL	0	0.018	-0.002	51.160	0.002	0.002	0.000	0.000	0.000
251	A	327	ALA	0	0.026	0.007	51.708	0.001	0.001	0.000	0.000	0.000
252	A	328	ARG	1	0.876	0.939	47.385	0.037	0.037	0.000	0.000	0.000
253	A	329	MET	0	-0.042	0.012	54.262	0.001	0.001	0.000	0.000	0.000
254	A	330	LEU	0	-0.002	0.008	56.976	0.001	0.001	0.000	0.000	0.000
255	A	331	VAL	0	0.068	0.035	55.472	0.001	0.001	0.000	0.000	0.000
256	A	332	ASP	-1	-0.829	-0.878	57.125	-0.024	-0.024	0.000	0.000	0.000
257	A	333	ARG	1	0.868	0.897	56.305	0.024	0.024	0.000	0.000	0.000
258	A	334	GLY	0	0.058	0.034	54.108	0.000	0.000	0.000	0.000	0.000
259	A	335	ASP	-1	-0.836	-0.902	49.270	-0.037	-0.037	0.000	0.000	0.000
260	A	336	LEU	0	-0.058	-0.043	49.233	0.001	0.001	0.000	0.000	0.000
261	A	337	VAL	0	-0.034	-0.023	44.042	-0.001	-0.001	0.000	0.000	0.000
262	A	338	LEU	0	0.036	0.026	43.473	0.000	0.000	0.000	0.000	0.000
263	A	339	ILE	0	-0.034	-0.006	37.389	-0.002	-0.002	0.000	0.000	0.000
264	A	340	ALA	0	0.034	0.018	38.255	0.000	0.000	0.000	0.000	0.000
265	A	341	ASP	-1	-0.722	-0.867	33.010	-0.088	-0.088	0.000	0.000	0.000
266	A	342	SER	0	-0.048	-0.023	31.862	0.001	0.001	0.000	0.000	0.000
267	A	343	GLN	0	-0.132	-0.046	31.454	0.006	0.006	0.000	0.000	0.000
268	A	344	GLY	0	0.048	0.025	34.510	0.004	0.004	0.000	0.000	0.000
269	A	345	ILE	0	-0.013	-0.008	37.656	-0.003	-0.003	0.000	0.000	0.000
270	A	346	ARG	1	0.768	0.862	31.527	0.080	0.080	0.000	0.000	0.000
271	A	347	ASP	-1	-0.873	-0.931	37.532	-0.054	-0.054	0.000	0.000	0.000
272	A	348	ILE	0	-0.042	-0.018	40.146	0.000	0.000	0.000	0.000	0.000
273	A	349	TYR	0	-0.005	0.018	40.418	0.002	0.002	0.000	0.000	0.000
274	A	350	SER	0	0.043	-0.008	46.277	0.000	0.000	0.000	0.000	0.000
275	A	351	ALA	0	-0.062	-0.033	49.885	0.000	0.000	0.000	0.000	0.000
276	A	352	ASP	-1	-0.857	-0.940	51.605	-0.030	-0.030	0.000	0.000	0.000
277	A	353	GLY	0	-0.046	-0.016	53.589	0.001	0.001	0.000	0.000	0.000
278	A	354	ASN	0	-0.078	-0.037	53.900	0.002	0.002	0.000	0.000	0.000
279	A	355	SER	0	-0.094	-0.060	57.394	0.000	0.000	0.000	0.000	0.000
280	A	356	ILE	0	-0.054	-0.028	59.127	0.001	0.001	0.000	0.000	0.000
281	A	357	ASP	-1	-0.805	-0.882	61.449	-0.021	-0.021	0.000	0.000	0.000
282	A	358	SER	0	0.002	0.007	61.469	-0.001	-0.001	0.000	0.000	0.000
283	A	359	ALA	0	-0.026	-0.006	63.000	0.000	0.000	0.000	0.000	0.000
284	A	360	THR	0	-0.073	-0.056	66.427	0.000	0.000	0.000	0.000	0.000
285	A	361	PRO	0	0.005	0.011	65.776	-0.001	-0.001	0.000	0.000	0.000
286	A	362	LEU	0	0.021	0.023	59.601	0.000	0.000	0.000	0.000	0.000
287	A	363	VAL	0	-0.012	0.012	62.849	0.000	0.000	0.000	0.000	0.000
288	A	364	VAL	0	-0.006	-0.015	56.356	0.000	0.000	0.000	0.000	0.000
289	A	365	LEU	0	-0.021	-0.026	59.499	0.000	0.000	0.000	0.000	0.000
290	A	366	VAL	0	-0.024	-0.016	54.459	-0.001	-0.001	0.000	0.000	0.000
291	A	367	ASN	0	0.044	-0.010	54.497	0.000	0.000	0.000	0.000	0.000
292	A	368	ARG	1	0.881	0.929	51.731	0.034	0.034	0.000	0.000	0.000
293	A	369	GLY	0	0.010	0.003	50.335	-0.002	-0.002	0.000	0.000	0.000
294	A	370	THR	0	-0.083	-0.032	50.361	0.000	0.000	0.000	0.000	0.000
295	A	371	ALA	0	0.015	-0.029	45.478	-0.001	-0.001	0.000	0.000	0.000
296	A	372	SER	0	0.040	0.022	41.953	0.000	0.000	0.000	0.000	0.000
297	A	373	ALA	0	0.043	0.022	44.613	0.001	0.001	0.000	0.000	0.000
298	A	374	SER	0	-0.006	-0.016	46.078	0.002	0.002	0.000	0.000	0.000
299	A	375	GLU	-1	-0.733	-0.825	46.375	-0.047	-0.047	0.000	0.000	0.000
300	A	376	VAL	0	-0.043	-0.008	44.640	0.001	0.001	0.000	0.000	0.000
301	A	377	LEU	0	-0.013	0.005	47.930	0.001	0.001	0.000	0.000	0.000
302	A	378	ALA	0	0.026	-0.002	51.196	0.001	0.001	0.000	0.000	0.000
303	A	379	GLY	0	0.023	0.009	50.906	0.001	0.001	0.000	0.000	0.000
304	A	380	ALA	0	-0.002	0.013	50.914	0.001	0.001	0.000	0.000	0.000
305	A	381	LEU	0	-0.019	-0.019	52.525	0.002	0.002	0.000	0.000	0.000
306	A	382	LYS	1	0.901	0.953	55.315	0.032	0.032	0.000	0.000	0.000
307	A	383	ASP	-1	-0.847	-0.943	52.179	-0.035	-0.035	0.000	0.000	0.000
308	A	384	SER	0	-0.068	-0.040	55.405	0.001	0.001	0.000	0.000	0.000
309	A	385	LYS	1	0.903	0.952	57.039	0.028	0.028	0.000	0.000	0.000
310	A	386	ARG	1	0.768	0.890	58.732	0.025	0.025	0.000	0.000	0.000
311	A	387	GLY	0	0.006	-0.010	59.847	0.001	0.001	0.000	0.000	0.000
312	A	388	LEU	0	-0.057	-0.011	60.395	-0.001	-0.001	0.000	0.000	0.000
313	A	389	ILE	0	-0.027	0.000	56.540	0.000	0.000	0.000	0.000	0.000
314	A	390	ALA	0	0.054	0.024	59.614	0.001	0.001	0.000	0.000	0.000
315	A	391	GLY	0	-0.024	-0.006	59.762	-0.001	-0.001	0.000	0.000	0.000
316	A	392	GLU	-1	-0.743	-0.862	55.853	-0.033	-0.033	0.000	0.000	0.000
317	A	393	ARG	1	0.890	0.932	48.828	0.041	0.041	0.000	0.000	0.000
318	A	394	THR	0	-0.058	-0.021	49.709	0.000	0.000	0.000	0.000	0.000
319	A	395	PHE	0	-0.033	-0.025	43.757	-0.001	-0.001	0.000	0.000	0.000
320	A	396	GLY	0	0.045	0.030	46.091	-0.001	-0.001	0.000	0.000	0.000
321	A	397	LYS	1	0.871	0.953	39.649	0.060	0.060	0.000	0.000	0.000
322	A	398	GLY	0	0.036	-0.001	41.891	0.001	0.001	0.000	0.000	0.000
323	A	399	LEU	0	-0.072	-0.019	35.850	-0.001	-0.001	0.000	0.000	0.000
324	A	400	ILE	0	0.038	0.024	35.109	0.002	0.002	0.000	0.000	0.000
325	A	401	GLN	0	-0.020	-0.037	32.077	-0.002	-0.002	0.000	0.000	0.000
326	A	402	THR	0	-0.037	-0.018	29.080	0.007	0.007	0.000	0.000	0.000
327	A	403	VAL	0	-0.013	-0.020	27.822	-0.008	-0.008	0.000	0.000	0.000
328	A	404	VAL	0	-0.034	-0.015	23.004	0.004	0.004	0.000	0.000	0.000
329	A	405	ASP	-1	-0.832	-0.909	24.281	-0.121	-0.121	0.000	0.000	0.000
330	A	406	LEU	0	-0.060	-0.033	18.904	-0.015	-0.015	0.000	0.000	0.000
331	A	407	SER	0	-0.050	-0.074	16.289	0.026	0.026	0.000	0.000	0.000
332	A	408	ASP	-1	-0.813	-0.866	18.402	-0.178	-0.178	0.000	0.000	0.000
333	A	409	GLY	0	0.004	0.001	20.185	0.014	0.014	0.000	0.000	0.000
334	A	410	SER	0	-0.069	-0.058	20.912	0.005	0.005	0.000	0.000	0.000
335	A	411	GLY	0	0.037	-0.003	23.547	0.000	0.000	0.000	0.000	0.000
336	A	412	VAL	0	-0.014	-0.003	21.811	-0.004	-0.004	0.000	0.000	0.000
337	A	413	ALA	0	-0.022	0.010	24.897	0.008	0.008	0.000	0.000	0.000
338	A	414	VAL	0	0.031	0.005	25.575	-0.005	-0.005	0.000	0.000	0.000
339	A	415	THR	0	0.002	0.013	28.369	0.010	0.010	0.000	0.000	0.000
340	A	416	VAL	0	-0.005	-0.015	29.236	-0.006	-0.006	0.000	0.000	0.000
341	A	417	ALA	0	-0.032	-0.017	31.502	0.002	0.002	0.000	0.000	0.000
342	A	418	ARG	1	0.872	0.939	35.036	0.070	0.070	0.000	0.000	0.000
343	A	419	TYR	0	0.018	0.013	38.470	0.001	0.001	0.000	0.000	0.000
344	A	420	GLN	0	-0.046	-0.042	42.020	0.001	0.001	0.000	0.000	0.000
345	A	421	THR	0	0.013	0.019	44.634	0.000	0.000	0.000	0.000	0.000
346	A	422	PRO	0	-0.004	-0.005	47.855	-0.001	-0.001	0.000	0.000	0.000
347	A	423	ALA	0	-0.040	-0.001	49.841	0.000	0.000	0.000	0.000	0.000
348	A	424	GLY	0	-0.023	-0.011	46.199	0.000	0.000	0.000	0.000	0.000
349	A	425	VAL	0	-0.031	-0.003	46.083	-0.002	-0.002	0.000	0.000	0.000
350	A	426	ASP	-1	-0.836	-0.915	41.340	-0.061	-0.061	0.000	0.000	0.000
351	A	427	ILE	0	0.047	0.028	44.128	0.002	0.002	0.000	0.000	0.000
352	A	428	ASN	0	0.010	-0.002	39.513	0.001	0.001	0.000	0.000	0.000
353	A	429	LYS	1	0.886	0.958	39.868	0.065	0.065	0.000	0.000	0.000
354	A	430	ILE	0	0.009	-0.017	44.729	0.002	0.002	0.000	0.000	0.000
355	A	431	GLY	0	-0.007	0.006	47.258	0.002	0.002	0.000	0.000	0.000
356	A	432	VAL	0	-0.034	-0.021	48.888	0.001	0.001	0.000	0.000	0.000
357	A	433	SER	0	0.023	-0.003	52.128	0.001	0.001	0.000	0.000	0.000
358	A	434	PRO	0	-0.003	-0.002	55.408	0.000	0.000	0.000	0.000	0.000
359	A	435	ASP	-1	-0.909	-0.950	58.750	-0.028	-0.028	0.000	0.000	0.000
360	A	436	VAL	0	-0.010	-0.015	61.546	0.001	0.001	0.000	0.000	0.000
361	A	437	GLN	0	0.004	0.002	59.850	-0.002	-0.002	0.000	0.000	0.000
362	A	438	LEU	0	-0.030	-0.019	62.411	0.001	0.001	0.000	0.000	0.000
363	A	439	ASP	-1	-0.814	-0.897	62.298	-0.027	-0.027	0.000	0.000	0.000
364	A	440	PRO	0	-0.034	-0.029	58.825	0.000	0.000	0.000	0.000	0.000
365	A	441	GLU	-1	-0.907	-0.952	60.459	-0.029	-0.029	0.000	0.000	0.000
366	A	442	VAL	0	-0.016	0.015	63.007	0.001	0.001	0.000	0.000	0.000
367	A	443	LEU	0	-0.050	-0.024	64.296	0.001	0.001	0.000	0.000	0.000
368	A	444	PRO	0	0.041	0.034	63.691	-0.001	-0.001	0.000	0.000	0.000
369	A	445	THR	0	0.022	-0.001	59.547	0.000	0.000	0.000	0.000	0.000
370	A	446	ASP	-1	-0.865	-0.911	62.601	-0.022	-0.022	0.000	0.000	0.000
371	A	447	LEU	0	0.038	-0.007	64.346	0.000	0.000	0.000	0.000	0.000
372	A	448	GLU	-1	-0.953	-0.963	67.174	-0.018	-0.018	0.000	0.000	0.000
373	A	449	GLY	0	0.006	-0.022	68.930	0.000	0.000	0.000	0.000	0.000
374	A	450	VAL	0	-0.031	-0.017	65.279	0.000	0.000	0.000	0.000	0.000
375	A	452	ARG	1	0.963	1.002	69.956	0.020	0.020	0.000	0.000	0.000
376	A	453	VAL	0	-0.012	-0.015	69.795	0.000	0.000	0.000	0.000	0.000
377	A	454	LEU	0	0.006	0.005	68.273	0.000	0.000	0.000	0.000	0.000
378	A	455	GLY	0	0.022	0.020	72.372	0.000	0.000	0.000	0.000	0.000
379	A	456	SER	0	-0.099	-0.035	74.462	0.001	0.001	0.000	0.000	0.000
380	A	457	ASP	-1	-0.922	-0.976	76.690	-0.016	-0.016	0.000	0.000	0.000
381	A	458	ALA	0	-0.032	-0.013	73.955	0.000	0.000	0.000	0.000	0.000
382	A	459	ALA	0	-0.017	0.012	72.390	-0.001	-0.001	0.000	0.000	0.000
383	A	460	PRO	0	0.020	0.006	67.949	0.000	0.000	0.000	0.000	0.000
384	A	461	ARG	1	0.968	0.980	70.198	0.019	0.019	0.000	0.000	0.000
385	A	462	LEU	0	-0.014	0.004	65.493	0.000	0.000	0.000	0.000	0.000
386	A	463	PHE	0	0.002	0.002	66.418	-0.001	-0.001	0.000	0.000	0.000
387	A	464	NME	0	-0.046	-0.031	68.180	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:77:ACE )