FMO DATABASE

FMODB ID: Z2M7N

Calculation Name: 3Q1C-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q1C

Chain ID: A

ChEMBL ID:

UniProt ID: B7UMC8

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	358
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5733914.278394
FMO2-HF: Nuclear repulsion	5592823.002888
FMO2-HF: Total energy	-141091.275506
FMO2-MP2: Total energy	-141495.74622

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:39:SER )

Summations of interaction energy for fragment #1(A:39:SER )

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.
-27.225	-22.164	15.762	-8.982	-11.843	0.008

Interaction energy analysis for fragmet #1(A:39:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.000

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	41	MET	0	-0.028	0.017	1.955	-8.391	-8.318	8.249	-3.893	-4.428	0.031
4	A	42	ALA	0	0.011	-0.028	2.671	-6.195	-4.493	0.376	-0.682	-1.397	0.010
5	A	43	SER	0	-0.016	-0.007	2.354	-4.121	-3.383	2.066	-1.153	-1.652	-0.015
6	A	44	SER	0	0.050	0.022	4.503	-0.724	-0.498	0.000	-0.014	-0.213	0.000
7	A	45	TRP	0	-0.009	-0.018	2.355	-4.863	-3.042	5.069	-3.089	-3.801	-0.017
8	A	46	ASP	-1	-0.928	-0.971	4.117	-4.560	-4.059	0.002	-0.151	-0.352	-0.001
9	A	47	GLU	-1	-0.951	-0.977	5.687	-1.728	-1.728	0.000	0.000	0.000	0.000
10	A	48	MET	0	-0.108	-0.020	6.753	0.261	0.261	0.000	0.000	0.000	0.000
11	A	49	SER	0	0.028	0.017	8.947	0.023	0.023	0.000	0.000	0.000	0.000
12	A	50	CYS	0	-0.051	-0.035	10.310	-0.091	-0.091	0.000	0.000	0.000	0.000
13	A	51	ALA	0	0.025	0.015	11.721	0.044	0.044	0.000	0.000	0.000	0.000
14	A	52	GLU	-1	-0.879	-0.953	10.370	-0.861	-0.861	0.000	0.000	0.000	0.000
15	A	53	LYS	1	0.910	0.958	5.488	2.503	2.503	0.000	0.000	0.000	0.000
16	A	54	LEU	0	0.013	0.011	8.538	0.223	0.223	0.000	0.000	0.000	0.000
17	A	55	LEU	0	0.046	0.017	11.436	0.133	0.133	0.000	0.000	0.000	0.000
18	A	56	LYS	1	0.920	0.972	7.220	0.132	0.132	0.000	0.000	0.000	0.000
19	A	57	VAL	0	0.004	0.018	8.128	0.230	0.230	0.000	0.000	0.000	0.000
20	A	58	LEU	0	-0.004	-0.009	9.809	0.112	0.112	0.000	0.000	0.000	0.000
21	A	59	SER	0	-0.088	-0.041	11.045	0.036	0.036	0.000	0.000	0.000	0.000
22	A	60	PHE	0	0.003	-0.006	6.733	0.008	0.008	0.000	0.000	0.000	0.000
23	A	61	GLY	0	0.050	0.030	12.072	0.020	0.020	0.000	0.000	0.000	0.000
24	A	62	LEU	0	-0.009	-0.001	12.990	0.085	0.085	0.000	0.000	0.000	0.000
25	A	63	TRP	0	-0.042	-0.042	14.299	0.047	0.047	0.000	0.000	0.000	0.000
26	A	64	ASN	0	-0.020	0.014	11.833	0.123	0.123	0.000	0.000	0.000	0.000
27	A	65	PRO	0	0.001	-0.010	13.588	0.046	0.046	0.000	0.000	0.000	0.000
28	A	66	THR	0	-0.073	-0.045	10.088	0.103	0.103	0.000	0.000	0.000	0.000
29	A	67	TYR	0	0.002	0.015	8.379	0.190	0.190	0.000	0.000	0.000	0.000
30	A	68	SER	0	-0.001	-0.009	9.400	-0.293	-0.293	0.000	0.000	0.000	0.000
31	A	69	ARG	1	0.849	0.889	11.573	-0.422	-0.422	0.000	0.000	0.000	0.000
32	A	70	SER	0	-0.023	-0.004	10.810	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	71	GLU	-1	-0.731	-0.843	6.142	2.305	2.305	0.000	0.000	0.000	0.000
34	A	72	ARG	1	0.948	0.972	10.052	-0.600	-0.600	0.000	0.000	0.000	0.000
35	A	73	GLN	0	-0.023	-0.007	13.109	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	74	SER	0	0.000	-0.004	10.025	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	75	PHE	0	0.000	-0.023	6.325	-0.153	-0.153	0.000	0.000	0.000	0.000
38	A	76	GLN	0	0.010	0.003	11.824	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.874	-0.927	14.377	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	78	LEU	0	-0.045	-0.015	9.759	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	79	LEU	0	0.013	-0.003	14.339	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	80	THR	0	-0.082	-0.038	16.623	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	81	VAL	0	0.009	0.012	17.475	0.002	0.002	0.000	0.000	0.000	0.000
44	A	82	LEU	0	-0.045	-0.011	18.068	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	83	GLU	-1	-0.759	-0.866	20.817	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	84	PRO	0	-0.012	0.015	24.588	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	85	VAL	0	-0.038	-0.033	26.975	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	86	TYR	0	0.013	-0.002	29.478	0.005	0.005	0.000	0.000	0.000	0.000
49	A	87	PRO	0	-0.043	-0.001	31.448	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	88	LEU	0	0.021	-0.006	31.547	0.002	0.002	0.000	0.000	0.000	0.000
51	A	89	PRO	0	-0.002	-0.016	34.120	0.005	0.005	0.000	0.000	0.000	0.000
52	A	90	ASN	0	-0.069	-0.027	34.176	0.002	0.002	0.000	0.000	0.000	0.000
53	A	91	GLU	-1	-0.760	-0.867	30.268	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	92	LEU	0	-0.032	-0.010	29.452	0.004	0.004	0.000	0.000	0.000	0.000
55	A	93	GLY	0	-0.027	-0.025	28.862	0.005	0.005	0.000	0.000	0.000	0.000
56	A	94	ARG	1	0.837	0.913	26.789	0.102	0.102	0.000	0.000	0.000	0.000
57	A	95	VAL	0	-0.003	0.006	21.922	0.005	0.005	0.000	0.000	0.000	0.000
58	A	96	SER	0	-0.040	-0.015	23.089	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	97	ALA	0	0.061	0.035	18.616	0.013	0.013	0.000	0.000	0.000	0.000
60	A	98	ARG	1	0.768	0.858	20.026	0.137	0.137	0.000	0.000	0.000	0.000
61	A	99	PHE	0	0.029	0.012	15.488	0.011	0.011	0.000	0.000	0.000	0.000
62	A	100	SER	0	0.009	0.001	17.026	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	101	ASP	-1	-0.741	-0.855	13.917	-0.650	-0.650	0.000	0.000	0.000	0.000
64	A	102	GLY	0	-0.013	-0.007	17.076	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	103	SER	0	-0.065	-0.034	15.373	0.017	0.017	0.000	0.000	0.000	0.000
66	A	104	SER	0	-0.019	-0.035	17.638	0.042	0.042	0.000	0.000	0.000	0.000
67	A	105	LEU	0	-0.026	-0.004	15.274	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.918	0.967	19.424	0.207	0.207	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.016	0.010	18.429	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	108	SER	0	0.001	0.012	22.755	0.010	0.010	0.000	0.000	0.000	0.000
71	A	109	VAL	0	0.043	0.020	24.654	0.001	0.001	0.000	0.000	0.000	0.000
72	A	110	THR	0	0.064	0.027	27.110	0.005	0.005	0.000	0.000	0.000	0.000
73	A	111	ASN	0	0.050	0.006	30.315	0.006	0.006	0.000	0.000	0.000	0.000
74	A	112	SER	0	-0.072	-0.027	30.827	0.004	0.004	0.000	0.000	0.000	0.000
75	A	113	GLU	-1	-0.843	-0.922	27.366	0.015	0.015	0.000	0.000	0.000	0.000
76	A	114	SER	0	-0.018	0.009	26.482	0.003	0.003	0.000	0.000	0.000	0.000
77	A	115	ILE	0	-0.001	-0.007	21.352	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	116	GLU	-1	-0.941	-0.960	22.612	-0.132	-0.132	0.000	0.000	0.000	0.000
79	A	117	ALA	0	0.006	-0.005	18.845	0.002	0.002	0.000	0.000	0.000	0.000
80	A	118	GLU	-1	-0.950	-0.974	20.871	-0.216	-0.216	0.000	0.000	0.000	0.000
81	A	119	ILE	0	0.007	-0.013	14.907	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	120	ARG	1	0.897	0.963	18.550	0.287	0.287	0.000	0.000	0.000	0.000
83	A	121	THR	0	0.053	-0.010	15.646	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	122	PRO	0	0.022	0.005	16.250	0.050	0.050	0.000	0.000	0.000	0.000
85	A	123	ASP	-1	-0.907	-0.907	19.252	-0.426	-0.426	0.000	0.000	0.000	0.000
86	A	124	ASN	0	-0.090	-0.075	21.246	0.034	0.034	0.000	0.000	0.000	0.000
87	A	125	GLU	-1	-0.918	-0.932	20.556	-0.272	-0.272	0.000	0.000	0.000	0.000
88	A	126	LYS	1	0.894	0.927	20.975	0.223	0.223	0.000	0.000	0.000	0.000
89	A	127	ILE	0	0.011	0.017	18.505	0.010	0.010	0.000	0.000	0.000	0.000
90	A	128	THR	0	-0.001	0.011	20.777	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	129	VAL	0	-0.038	-0.020	17.041	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	130	LEU	0	0.028	0.013	20.292	0.013	0.013	0.000	0.000	0.000	0.000
93	A	131	LEU	0	-0.035	-0.020	17.002	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	132	GLU	-1	-0.888	-0.941	18.309	0.044	0.044	0.000	0.000	0.000	0.000
95	A	133	SER	0	-0.004	0.007	18.681	0.023	0.023	0.000	0.000	0.000	0.000
96	A	134	ASN	0	-0.021	-0.009	18.454	0.017	0.017	0.000	0.000	0.000	0.000
97	A	135	GLU	-1	-0.917	-0.971	21.352	0.130	0.130	0.000	0.000	0.000	0.000
98	A	136	GLN	0	-0.043	-0.020	18.154	0.004	0.004	0.000	0.000	0.000	0.000
99	A	137	ASN	0	-0.010	-0.008	15.903	0.019	0.019	0.000	0.000	0.000	0.000
100	A	138	ARG	1	0.886	0.949	17.488	-0.127	-0.127	0.000	0.000	0.000	0.000
101	A	139	LEU	0	0.062	0.030	16.045	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	140	LEU	0	0.013	-0.001	18.767	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	141	GLN	0	0.009	-0.010	22.023	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	142	SER	0	-0.060	-0.029	17.984	0.008	0.008	0.000	0.000	0.000	0.000
105	A	143	LEU	0	0.019	0.011	19.049	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	144	PRO	0	-0.013	0.012	21.900	0.013	0.013	0.000	0.000	0.000	0.000
107	A	145	ILE	0	-0.016	-0.005	24.914	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.748	-0.878	27.360	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	147	ARG	1	0.836	0.892	26.996	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	148	HIS	0	0.012	0.006	31.316	0.004	0.004	0.000	0.000	0.000	0.000
111	A	149	MET	0	-0.055	-0.027	30.466	0.002	0.002	0.000	0.000	0.000	0.000
112	A	150	PRO	0	-0.008	0.002	34.839	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	151	TYR	0	0.009	0.003	34.853	0.001	0.001	0.000	0.000	0.000	0.000
114	A	152	ILE	0	0.026	0.011	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	GLN	0	0.016	0.012	27.276	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	154	VAL	0	0.001	0.000	28.324	0.000	0.000	0.000	0.000	0.000	0.000
117	A	155	HIS	0	-0.057	-0.047	24.006	0.021	0.021	0.000	0.000	0.000	0.000
118	A	156	ARG	1	0.879	0.930	22.527	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	157	ALA	0	0.042	0.023	22.220	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	158	LEU	0	0.030	0.032	15.957	0.027	0.027	0.000	0.000	0.000	0.000
121	A	159	SER	0	-0.058	-0.059	17.506	0.023	0.023	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.832	-0.926	19.846	0.239	0.239	0.000	0.000	0.000	0.000
123	A	161	MET	0	-0.078	0.008	22.929	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	162	ASP	-1	-0.940	-0.955	25.560	0.106	0.106	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.097	0.015	29.111	0.002	0.002	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.030	-0.002	31.684	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	165	ASP	-1	-0.833	-0.896	31.229	0.051	0.051	0.000	0.000	0.000	0.000
128	A	166	THR	0	0.034	0.000	32.373	0.001	0.001	0.000	0.000	0.000	0.000
129	A	167	THR	0	-0.019	-0.004	28.278	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	168	SER	0	-0.006	-0.015	27.657	0.000	0.000	0.000	0.000	0.000	0.000
131	A	169	MET	0	0.011	0.017	27.906	0.001	0.001	0.000	0.000	0.000	0.000
132	A	170	ARG	1	0.958	0.962	29.408	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	171	ASN	0	-0.001	-0.001	24.352	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.012	0.006	24.549	0.001	0.001	0.000	0.000	0.000	0.000
135	A	173	LEU	0	0.022	0.008	25.589	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	174	GLY	0	-0.030	-0.010	24.764	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	175	PHE	0	-0.023	-0.009	18.340	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.025	-0.021	22.707	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	177	SER	0	-0.012	-0.014	25.254	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	178	LYS	1	0.804	0.903	20.940	0.049	0.049	0.000	0.000	0.000	0.000
141	A	179	LEU	0	-0.031	0.005	20.573	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	180	SER	0	0.020	0.026	23.680	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	181	THR	0	-0.058	-0.024	26.181	0.009	0.009	0.000	0.000	0.000	0.000
144	A	182	THR	0	0.007	0.002	29.879	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	183	LEU	0	-0.019	-0.015	32.993	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	184	ILE	0	-0.027	-0.017	35.943	0.004	0.004	0.000	0.000	0.000	0.000
147	A	185	PRO	0	-0.031	0.003	39.121	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	186	HIS	0	0.044	0.016	42.544	0.004	0.004	0.000	0.000	0.000	0.000
149	A	187	ASN	0	-0.001	-0.006	45.238	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	188	ALA	0	0.056	0.007	48.976	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	GLN	0	-0.053	-0.033	51.461	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	THR	0	0.015	0.000	46.381	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	ASP	-1	-0.848	-0.915	46.353	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	192	PRO	0	-0.027	-0.005	43.177	0.000	0.000	0.000	0.000	0.000	0.000
155	A	193	LEU	0	-0.037	-0.026	45.176	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	194	SER	0	-0.009	0.012	48.559	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	GLY	0	-0.020	-0.014	51.689	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	PRO	0	-0.037	-0.027	54.462	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.019	-0.020	53.721	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	198	PRO	0	0.054	0.058	50.158	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	PHE	0	0.045	-0.015	43.948	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	200	SER	0	-0.023	-0.008	48.897	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	201	SER	0	-0.046	-0.035	47.043	0.000	0.000	0.000	0.000	0.000	0.000
164	A	202	ILE	0	-0.005	0.027	43.521	0.000	0.000	0.000	0.000	0.000	0.000
165	A	203	PHE	0	0.048	0.000	45.663	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	204	MET	0	0.051	0.055	47.017	0.001	0.001	0.000	0.000	0.000	0.000
167	A	205	ASP	-1	-0.737	-0.853	43.367	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	206	THR	0	0.003	-0.012	41.707	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	207	CYS	0	-0.076	-0.028	42.439	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	208	ARG	1	0.843	0.900	43.781	0.001	0.001	0.000	0.000	0.000	0.000
171	A	209	GLY	0	0.029	0.024	39.836	0.002	0.002	0.000	0.000	0.000	0.000
172	A	210	LEU	0	-0.016	-0.004	37.676	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	GLY	0	-0.050	-0.031	37.382	0.002	0.002	0.000	0.000	0.000	0.000
174	A	212	ASN	0	-0.110	-0.059	36.221	0.004	0.004	0.000	0.000	0.000	0.000
175	A	213	ALA	0	0.004	0.021	34.099	0.004	0.004	0.000	0.000	0.000	0.000
176	A	214	LYS	1	0.901	0.986	25.747	0.056	0.056	0.000	0.000	0.000	0.000
177	A	215	LEU	0	0.025	0.005	30.719	0.002	0.002	0.000	0.000	0.000	0.000
178	A	216	SER	0	-0.075	-0.039	26.572	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	217	LEU	0	0.038	0.015	29.480	0.005	0.005	0.000	0.000	0.000	0.000
180	A	218	ASN	0	0.041	0.014	29.173	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	219	GLY	0	-0.016	-0.007	25.425	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	220	VAL	0	-0.064	-0.014	25.249	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.880	-0.953	26.330	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	222	ILE	0	0.010	0.002	28.208	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	223	PRO	0	0.063	0.039	30.194	0.009	0.009	0.000	0.000	0.000	0.000
186	A	224	ALA	0	0.050	0.020	32.209	0.002	0.002	0.000	0.000	0.000	0.000
187	A	225	ASN	0	0.006	-0.023	35.152	0.001	0.001	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.068	0.039	34.829	0.001	0.001	0.000	0.000	0.000	0.000
189	A	227	GLN	0	-0.022	-0.024	33.237	0.005	0.005	0.000	0.000	0.000	0.000
190	A	228	MET	0	-0.042	-0.012	37.667	0.003	0.003	0.000	0.000	0.000	0.000
191	A	229	LEU	0	0.011	0.015	39.235	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	LEU	0	0.022	0.015	37.738	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	ARG	1	0.926	0.953	41.065	0.019	0.019	0.000	0.000	0.000	0.000
194	A	232	ASP	-1	-0.968	-0.992	43.278	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	233	ALA	0	0.043	0.037	43.588	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	LEU	0	-0.058	-0.032	42.070	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	GLY	0	-0.018	-0.007	46.203	0.001	0.001	0.000	0.000	0.000	0.000
198	A	236	LEU	0	-0.085	-0.041	45.282	0.003	0.003	0.000	0.000	0.000	0.000
199	A	237	LYS	1	0.972	0.984	47.596	0.017	0.017	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.862	-0.929	50.074	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	239	THR	0	0.011	-0.032	48.602	0.000	0.000	0.000	0.000	0.000	0.000
202	A	240	HIS	0	-0.074	-0.026	50.495	0.000	0.000	0.000	0.000	0.000	0.000
203	A	241	SER	0	-0.068	-0.016	50.861	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	242	SER	0	-0.028	-0.019	50.804	0.000	0.000	0.000	0.000	0.000	0.000
205	A	243	PRO	0	0.047	0.025	48.164	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	SER	0	0.009	0.016	50.590	0.001	0.001	0.000	0.000	0.000	0.000
207	A	245	ARG	1	0.872	0.899	52.134	0.026	0.026	0.000	0.000	0.000	0.000
208	A	246	ASN	0	0.014	-0.001	51.861	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	247	VAL	0	0.022	0.035	46.777	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	248	ILE	0	-0.048	-0.015	48.371	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	249	ASP	-1	-0.849	-0.937	49.788	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	250	HIS	0	-0.039	-0.029	48.895	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	251	GLY	0	0.045	0.047	45.133	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	252	ILE	0	-0.033	-0.015	41.878	0.003	0.003	0.000	0.000	0.000	0.000
215	A	253	SER	0	-0.004	0.008	44.821	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.955	0.949	41.367	0.067	0.067	0.000	0.000	0.000	0.000
217	A	255	HIS	0	-0.025	-0.002	43.308	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	256	ASP	-1	-0.790	-0.916	43.632	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	257	ALA	0	-0.005	-0.004	40.029	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	258	GLU	-1	-0.960	-0.985	38.906	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	259	GLN	0	-0.062	-0.035	38.787	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	260	ILE	0	0.017	0.015	36.414	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ALA	0	0.020	0.013	34.715	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	262	ARG	1	0.861	0.935	33.926	0.061	0.061	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.933	-0.962	34.603	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	264	SER	0	-0.042	-0.021	31.306	0.004	0.004	0.000	0.000	0.000	0.000
227	A	265	SER	0	-0.029	-0.026	26.593	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	266	GLY	0	0.035	0.004	26.135	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	267	SER	0	-0.034	-0.024	26.004	0.010	0.010	0.000	0.000	0.000	0.000
230	A	268	ASP	-1	-0.848	-0.938	27.788	-0.118	-0.118	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.042	-0.031	27.805	0.016	0.016	0.000	0.000	0.000	0.000
232	A	270	GLN	0	0.030	0.036	24.240	0.005	0.005	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.920	0.976	29.343	0.120	0.120	0.000	0.000	0.000	0.000
234	A	272	ALA	0	0.025	0.018	32.513	0.009	0.009	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.783	-0.876	29.771	-0.134	-0.134	0.000	0.000	0.000	0.000
236	A	274	VAL	0	-0.003	0.009	31.744	0.008	0.008	0.000	0.000	0.000	0.000
237	A	275	VAL	0	-0.014	-0.017	34.361	0.008	0.008	0.000	0.000	0.000	0.000
238	A	276	GLU	-1	-0.842	-0.924	36.786	-0.073	-0.073	0.000	0.000	0.000	0.000
239	A	277	PHE	0	-0.005	0.002	35.506	0.006	0.006	0.000	0.000	0.000	0.000
240	A	278	LEU	0	-0.008	-0.027	37.354	0.006	0.006	0.000	0.000	0.000	0.000
241	A	279	CYS	0	-0.117	-0.030	39.711	0.006	0.006	0.000	0.000	0.000	0.000
242	A	280	HIS	0	0.023	0.012	40.587	0.001	0.001	0.000	0.000	0.000	0.000
243	A	281	PRO	0	-0.040	-0.017	43.472	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.791	-0.899	42.244	-0.047	-0.047	0.000	0.000	0.000	0.000
245	A	283	ALA	0	0.018	0.030	39.622	0.001	0.001	0.000	0.000	0.000	0.000
246	A	284	ALA	0	0.002	-0.009	40.524	0.002	0.002	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.030	-0.053	42.979	0.003	0.003	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.015	0.023	38.063	0.003	0.003	0.000	0.000	0.000	0.000
249	A	287	ILE	0	-0.007	-0.004	37.430	0.003	0.003	0.000	0.000	0.000	0.000
250	A	288	CYS	0	-0.031	-0.015	39.392	0.004	0.004	0.000	0.000	0.000	0.000
251	A	289	SER	0	0.016	0.000	41.414	0.003	0.003	0.000	0.000	0.000	0.000
252	A	290	ALA	0	0.035	0.025	36.728	0.003	0.003	0.000	0.000	0.000	0.000
253	A	291	PHE	0	-0.014	-0.004	37.249	0.003	0.003	0.000	0.000	0.000	0.000
254	A	292	TYR	0	-0.014	0.007	40.293	0.004	0.004	0.000	0.000	0.000	0.000
255	A	293	GLN	0	-0.071	-0.056	41.640	0.004	0.004	0.000	0.000	0.000	0.000
256	A	294	SER	0	-0.009	-0.005	42.854	0.003	0.003	0.000	0.000	0.000	0.000
257	A	295	PHE	0	0.022	0.009	38.996	0.001	0.001	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.014	-0.007	39.896	0.000	0.000	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.025	0.023	40.821	0.003	0.003	0.000	0.000	0.000	0.000
260	A	298	PRO	0	0.020	0.005	41.220	0.003	0.003	0.000	0.000	0.000	0.000
261	A	299	ALA	0	0.051	0.035	38.245	0.003	0.003	0.000	0.000	0.000	0.000
262	A	300	LEU	0	-0.006	0.010	40.164	0.004	0.004	0.000	0.000	0.000	0.000
263	A	301	THR	0	-0.101	-0.054	42.579	0.003	0.003	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.013	-0.003	39.714	0.002	0.002	0.000	0.000	0.000	0.000
265	A	303	THR	0	-0.030	-0.035	37.921	0.003	0.003	0.000	0.000	0.000	0.000
266	A	304	HIS	0	0.028	0.016	41.213	0.004	0.004	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.914	-0.951	43.798	0.035	0.035	0.000	0.000	0.000	0.000
268	A	306	ARG	1	0.781	0.851	36.244	-0.052	-0.052	0.000	0.000	0.000	0.000
269	A	307	ILE	0	0.022	0.017	38.956	0.003	0.003	0.000	0.000	0.000	0.000
270	A	308	SER	0	0.001	0.000	40.909	0.001	0.001	0.000	0.000	0.000	0.000
271	A	309	LYS	1	0.977	0.990	42.118	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	310	ALA	0	-0.008	-0.011	38.425	0.003	0.003	0.000	0.000	0.000	0.000
273	A	311	SER	0	0.002	-0.013	40.237	0.001	0.001	0.000	0.000	0.000	0.000
274	A	312	GLU	-1	-0.965	-0.989	42.522	0.040	0.040	0.000	0.000	0.000	0.000
275	A	313	TYR	0	-0.057	-0.030	37.204	0.001	0.001	0.000	0.000	0.000	0.000
276	A	314	ASN	0	-0.007	-0.018	37.647	0.000	0.000	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.032	0.010	41.369	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	GLU	-1	-0.792	-0.849	43.569	0.057	0.057	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.737	0.804	43.708	-0.057	-0.057	0.000	0.000	0.000	0.000
280	A	318	SER	0	-0.003	0.008	39.292	0.005	0.005	0.000	0.000	0.000	0.000
281	A	319	LEU	0	-0.063	-0.020	37.186	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.858	-0.934	40.071	0.041	0.041	0.000	0.000	0.000	0.000
283	A	321	THR	0	-0.019	-0.023	39.145	0.002	0.002	0.000	0.000	0.000	0.000
284	A	322	PRO	0	-0.042	-0.018	35.534	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.022	0.005	38.325	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	324	ALA	0	-0.004	-0.012	36.846	0.002	0.002	0.000	0.000	0.000	0.000
287	A	325	CYS	0	-0.024	0.010	32.521	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	326	ILE	0	0.053	0.011	34.113	0.000	0.000	0.000	0.000	0.000	0.000
289	A	327	ASN	0	-0.035	-0.018	26.707	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	328	ILE	0	0.014	0.012	31.117	0.001	0.001	0.000	0.000	0.000	0.000
291	A	329	SER	0	-0.036	-0.046	27.220	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	330	ILE	0	-0.028	-0.008	30.299	0.004	0.004	0.000	0.000	0.000	0.000
293	A	331	SER	0	0.021	0.002	29.355	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	332	GLN	0	-0.035	-0.016	31.771	0.006	0.006	0.000	0.000	0.000	0.000
295	A	333	SER	0	-0.021	-0.007	31.954	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	334	SER	0	0.014	-0.009	32.140	0.000	0.000	0.000	0.000	0.000	0.000
297	A	335	ASP	-1	-0.940	-0.959	33.894	-0.092	-0.092	0.000	0.000	0.000	0.000
298	A	336	GLY	0	-0.033	-0.013	36.186	0.006	0.006	0.000	0.000	0.000	0.000
299	A	337	ASN	0	-0.024	-0.006	35.865	0.001	0.001	0.000	0.000	0.000	0.000
300	A	338	ILE	0	0.045	0.028	35.401	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	339	TYR	0	-0.013	-0.015	31.962	0.006	0.006	0.000	0.000	0.000	0.000
302	A	340	VAL	0	0.025	0.013	33.649	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	341	THR	0	-0.027	-0.017	29.825	0.002	0.002	0.000	0.000	0.000	0.000
304	A	342	SER	0	-0.047	-0.034	31.975	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	343	HIS	0	0.067	0.032	28.834	0.006	0.006	0.000	0.000	0.000	0.000
306	A	344	THR	0	-0.023	-0.012	32.723	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	345	GLY	0	-0.005	0.005	32.405	0.003	0.003	0.000	0.000	0.000	0.000
308	A	346	VAL	0	0.002	-0.004	33.334	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	347	LEU	0	0.023	0.014	33.269	0.004	0.004	0.000	0.000	0.000	0.000
310	A	348	ILE	0	-0.020	-0.012	34.275	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	349	MET	0	-0.024	0.015	35.438	0.007	0.007	0.000	0.000	0.000	0.000
312	A	350	ALA	0	0.040	0.015	34.139	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	351	PRO	0	-0.033	-0.030	35.502	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	352	GLU	-1	-0.920	-0.955	38.146	0.061	0.061	0.000	0.000	0.000	0.000
315	A	353	ASP	-1	-0.927	-0.959	37.057	0.074	0.074	0.000	0.000	0.000	0.000
316	A	354	ARG	1	0.757	0.893	29.652	-0.098	-0.098	0.000	0.000	0.000	0.000
317	A	355	PRO	0	0.042	0.010	36.208	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	356	ASN	0	-0.036	-0.025	36.729	0.002	0.002	0.000	0.000	0.000	0.000
319	A	357	GLU	-1	-0.848	-0.906	31.172	0.126	0.126	0.000	0.000	0.000	0.000
320	A	358	MET	0	-0.028	0.013	33.687	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	359	GLY	0	-0.013	-0.023	31.038	0.009	0.009	0.000	0.000	0.000	0.000
322	A	360	MET	0	-0.059	-0.008	29.726	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	361	LEU	0	0.001	0.009	31.151	0.003	0.003	0.000	0.000	0.000	0.000
324	A	362	THR	0	-0.006	-0.002	29.189	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	363	ASN	0	0.007	-0.004	31.987	0.002	0.002	0.000	0.000	0.000	0.000
326	A	364	ARG	1	0.802	0.883	26.469	0.004	0.004	0.000	0.000	0.000	0.000
327	A	365	THR	0	-0.001	0.001	33.293	0.002	0.002	0.000	0.000	0.000	0.000
328	A	366	SER	0	-0.014	-0.007	33.025	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	367	TYR	0	-0.015	-0.037	35.335	0.003	0.003	0.000	0.000	0.000	0.000
330	A	368	GLU	-1	-0.868	-0.937	37.108	-0.053	-0.053	0.000	0.000	0.000	0.000
331	A	369	VAL	0	-0.043	-0.023	38.686	0.005	0.005	0.000	0.000	0.000	0.000
332	A	370	PRO	0	0.000	0.006	41.014	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	371	GLN	0	0.029	0.002	41.612	0.000	0.000	0.000	0.000	0.000	0.000
334	A	372	GLY	0	-0.050	-0.036	44.698	0.002	0.002	0.000	0.000	0.000	0.000
335	A	373	VAL	0	-0.044	-0.001	45.421	0.003	0.003	0.000	0.000	0.000	0.000
336	A	374	LYS	1	0.920	0.993	46.156	0.035	0.035	0.000	0.000	0.000	0.000
337	A	375	CYS	0	-0.002	0.014	46.132	0.003	0.003	0.000	0.000	0.000	0.000
338	A	376	THR	0	-0.011	-0.018	47.910	0.002	0.002	0.000	0.000	0.000	0.000
339	A	377	ILE	0	0.065	0.021	49.895	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	378	ASP	-1	-0.872	-0.939	50.937	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	379	GLU	-1	-0.905	-0.953	49.508	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	380	MET	0	-0.049	-0.022	45.357	0.000	0.000	0.000	0.000	0.000	0.000
343	A	381	VAL	0	0.003	0.005	47.526	0.000	0.000	0.000	0.000	0.000	0.000
344	A	382	ARG	1	0.840	0.935	49.973	0.028	0.028	0.000	0.000	0.000	0.000
345	A	383	ALA	0	-0.050	-0.028	47.098	0.000	0.000	0.000	0.000	0.000	0.000
346	A	384	LEU	0	-0.027	0.004	42.462	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	385	GLN	0	-0.015	-0.013	42.991	0.002	0.002	0.000	0.000	0.000	0.000
348	A	386	PRO	0	-0.019	0.000	39.887	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	ARG	1	0.843	0.941	32.612	0.028	0.028	0.000	0.000	0.000	0.000
350	A	388	TYR	0	0.057	0.012	37.356	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	389	ALA	0	-0.002	0.007	33.346	0.002	0.002	0.000	0.000	0.000	0.000
352	A	390	ALA	0	0.022	0.016	33.242	0.000	0.000	0.000	0.000	0.000	0.000
353	A	391	SER	0	0.002	0.008	28.346	0.002	0.002	0.000	0.000	0.000	0.000
354	A	392	GLU	-1	-0.758	-0.827	30.558	0.055	0.055	0.000	0.000	0.000	0.000
355	A	393	THR	0	-0.003	0.001	25.187	0.007	0.007	0.000	0.000	0.000	0.000
356	A	394	TYR	0	-0.016	-0.028	27.425	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	395	LEU	0	0.064	0.008	25.826	0.012	0.012	0.000	0.000	0.000	0.000
358	A	1	NME	0	0.024	0.022	23.446	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:SER )