FMO DATABASE

FMODB ID: LJV49

Calculation Name: 3Q1C-A-Xray372

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: 2023-03-14

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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5744229.302843
FMO2-HF: Nuclear repulsion	5603155.09944
FMO2-HF: Total energy	-141074.203403
FMO2-MP2: Total energy	-141478.523514

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.
-30.276	-21.361	13.097	-9.985	-12.022	-0.023

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 : 0.001 / q_NPA : -0.009

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	-0.021	0.018	2.271	-8.399	-4.640	2.764	-2.926	-3.596	0.028
4	A	42	ALA	0	0.021	-0.019	3.095	-3.391	-2.325	0.038	-0.420	-0.684	0.003
5	A	43	SER	0	-0.019	-0.009	2.735	-3.637	-2.514	0.469	-0.653	-0.938	-0.009
6	A	44	SER	0	0.011	0.009	5.075	-0.218	-0.063	-0.001	-0.006	-0.147	0.000
7	A	45	TRP	0	0.013	0.005	2.171	-4.336	-4.271	9.374	-4.445	-4.993	-0.029
8	A	46	ASP	-1	-0.880	-0.952	2.781	-11.778	-9.031	0.453	-1.535	-1.664	-0.016
9	A	47	GLU	-1	-0.908	-0.962	5.517	-2.187	-2.187	0.000	0.000	0.000	0.000
10	A	48	MET	0	-0.082	0.000	7.116	0.285	0.285	0.000	0.000	0.000	0.000
11	A	49	SER	0	-0.007	-0.040	9.298	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	50	CYS	0	-0.048	-0.048	10.429	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	51	ALA	0	0.022	0.019	11.753	0.063	0.063	0.000	0.000	0.000	0.000
14	A	52	GLU	-1	-0.813	-0.879	10.649	-0.916	-0.916	0.000	0.000	0.000	0.000
15	A	53	LYS	1	0.798	0.897	5.535	2.976	2.976	0.000	0.000	0.000	0.000
16	A	54	LEU	0	0.032	0.017	8.430	0.230	0.230	0.000	0.000	0.000	0.000
17	A	55	LEU	0	0.032	0.012	11.280	0.143	0.143	0.000	0.000	0.000	0.000
18	A	56	LYS	1	0.835	0.929	7.356	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	57	VAL	0	-0.010	0.011	8.244	0.235	0.235	0.000	0.000	0.000	0.000
20	A	58	LEU	0	0.006	-0.006	9.926	0.107	0.107	0.000	0.000	0.000	0.000
21	A	59	SER	0	-0.054	-0.025	11.205	0.050	0.050	0.000	0.000	0.000	0.000
22	A	60	PHE	0	0.016	-0.007	6.906	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	61	GLY	0	0.074	0.050	12.407	0.048	0.048	0.000	0.000	0.000	0.000
24	A	62	LEU	0	-0.023	0.002	13.153	0.087	0.087	0.000	0.000	0.000	0.000
25	A	63	TRP	0	-0.024	-0.039	14.500	0.041	0.041	0.000	0.000	0.000	0.000
26	A	64	ASN	0	-0.016	0.017	11.995	0.131	0.131	0.000	0.000	0.000	0.000
27	A	65	PRO	0	0.004	-0.010	13.327	0.064	0.064	0.000	0.000	0.000	0.000
28	A	66	THR	0	-0.067	-0.048	9.997	0.100	0.100	0.000	0.000	0.000	0.000
29	A	67	TYR	0	-0.022	-0.006	8.612	0.237	0.237	0.000	0.000	0.000	0.000
30	A	68	SER	0	-0.005	-0.043	9.148	-0.349	-0.349	0.000	0.000	0.000	0.000
31	A	69	ARG	1	0.865	0.897	11.535	-0.402	-0.402	0.000	0.000	0.000	0.000
32	A	70	SER	0	0.024	0.013	10.479	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	71	GLU	-1	-0.783	-0.816	6.337	2.429	2.429	0.000	0.000	0.000	0.000
34	A	72	ARG	1	0.874	0.925	9.509	-0.601	-0.601	0.000	0.000	0.000	0.000
35	A	73	GLN	0	-0.044	-0.030	12.759	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	74	SER	0	0.014	-0.010	9.560	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	75	PHE	0	-0.013	-0.020	6.168	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	76	GLN	0	0.064	0.040	11.730	0.009	0.009	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.869	-0.907	13.916	-0.166	-0.166	0.000	0.000	0.000	0.000
40	A	78	LEU	0	-0.031	-0.017	9.380	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	79	LEU	0	-0.008	-0.007	13.911	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	80	THR	0	-0.036	-0.044	16.317	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	81	VAL	0	-0.036	-0.004	16.981	0.005	0.005	0.000	0.000	0.000	0.000
44	A	82	LEU	0	-0.037	-0.005	17.764	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	83	GLU	-1	-0.762	-0.852	20.652	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	84	PRO	0	-0.027	-0.003	24.493	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	85	VAL	0	-0.029	-0.026	27.024	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	86	TYR	0	-0.036	-0.042	29.424	0.006	0.006	0.000	0.000	0.000	0.000
49	A	87	PRO	0	-0.052	-0.004	31.313	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	88	LEU	0	0.044	0.012	31.653	0.002	0.002	0.000	0.000	0.000	0.000
51	A	89	PRO	0	-0.007	-0.025	34.198	0.005	0.005	0.000	0.000	0.000	0.000
52	A	90	ASN	0	-0.065	-0.024	34.076	0.003	0.003	0.000	0.000	0.000	0.000
53	A	91	GLU	-1	-0.775	-0.855	29.918	-0.094	-0.094	0.000	0.000	0.000	0.000
54	A	92	LEU	0	0.001	0.017	30.100	0.003	0.003	0.000	0.000	0.000	0.000
55	A	93	GLY	0	0.007	-0.010	28.991	0.005	0.005	0.000	0.000	0.000	0.000
56	A	94	ARG	1	0.842	0.905	26.871	0.119	0.119	0.000	0.000	0.000	0.000
57	A	95	VAL	0	0.003	0.007	22.197	0.007	0.007	0.000	0.000	0.000	0.000
58	A	96	SER	0	-0.016	-0.006	22.989	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	97	ALA	0	0.069	0.037	18.511	0.014	0.014	0.000	0.000	0.000	0.000
60	A	98	ARG	1	0.755	0.824	20.269	0.176	0.176	0.000	0.000	0.000	0.000
61	A	99	PHE	0	0.033	0.020	15.060	0.010	0.010	0.000	0.000	0.000	0.000
62	A	100	SER	0	0.035	0.010	16.260	0.010	0.010	0.000	0.000	0.000	0.000
63	A	101	ASP	-1	-0.757	-0.835	13.786	-0.738	-0.738	0.000	0.000	0.000	0.000
64	A	102	GLY	0	0.018	0.013	16.817	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	103	SER	0	-0.046	-0.042	15.472	0.035	0.035	0.000	0.000	0.000	0.000
66	A	104	SER	0	-0.014	-0.022	17.738	0.040	0.040	0.000	0.000	0.000	0.000
67	A	105	LEU	0	-0.034	-0.003	15.209	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.855	0.922	19.469	0.222	0.222	0.000	0.000	0.000	0.000
69	A	107	ILE	0	-0.002	-0.004	18.334	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	108	SER	0	0.012	0.009	22.686	0.007	0.007	0.000	0.000	0.000	0.000
71	A	109	VAL	0	0.022	0.016	24.901	0.001	0.001	0.000	0.000	0.000	0.000
72	A	110	THR	0	0.048	0.017	27.328	0.005	0.005	0.000	0.000	0.000	0.000
73	A	111	ASN	0	0.015	-0.015	30.728	0.006	0.006	0.000	0.000	0.000	0.000
74	A	112	SER	0	-0.078	-0.034	31.313	0.003	0.003	0.000	0.000	0.000	0.000
75	A	113	GLU	-1	-0.794	-0.867	27.801	0.016	0.016	0.000	0.000	0.000	0.000
76	A	114	SER	0	-0.025	0.007	26.870	0.002	0.002	0.000	0.000	0.000	0.000
77	A	115	ILE	0	0.015	0.005	21.683	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	116	GLU	-1	-0.940	-0.967	23.030	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	117	ALA	0	0.002	-0.002	19.469	0.006	0.006	0.000	0.000	0.000	0.000
80	A	118	GLU	-1	-0.867	-0.912	21.499	-0.225	-0.225	0.000	0.000	0.000	0.000
81	A	119	ILE	0	0.013	0.001	15.167	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	120	ARG	1	0.817	0.903	18.670	0.377	0.377	0.000	0.000	0.000	0.000
83	A	121	THR	0	0.030	-0.010	15.642	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	122	PRO	0	0.004	-0.009	16.144	0.054	0.054	0.000	0.000	0.000	0.000
85	A	123	ASP	-1	-0.860	-0.901	18.940	-0.483	-0.483	0.000	0.000	0.000	0.000
86	A	124	ASN	0	-0.073	-0.038	21.405	0.046	0.046	0.000	0.000	0.000	0.000
87	A	125	GLU	-1	-0.844	-0.909	21.328	-0.261	-0.261	0.000	0.000	0.000	0.000
88	A	126	LYS	1	0.808	0.885	21.357	0.277	0.277	0.000	0.000	0.000	0.000
89	A	127	ILE	0	-0.014	-0.005	18.047	0.006	0.006	0.000	0.000	0.000	0.000
90	A	128	THR	0	-0.002	0.011	20.406	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	129	VAL	0	-0.031	-0.018	17.478	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	130	LEU	0	0.034	0.019	20.815	0.011	0.011	0.000	0.000	0.000	0.000
93	A	131	LEU	0	-0.040	-0.023	17.599	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	132	GLU	-1	-0.884	-0.926	18.896	0.064	0.064	0.000	0.000	0.000	0.000
95	A	133	SER	0	0.012	0.011	18.962	0.016	0.016	0.000	0.000	0.000	0.000
96	A	134	ASN	0	-0.024	-0.018	18.622	0.017	0.017	0.000	0.000	0.000	0.000
97	A	135	GLU	-1	-0.823	-0.917	21.319	0.131	0.131	0.000	0.000	0.000	0.000
98	A	136	GLN	0	-0.057	-0.034	18.555	0.002	0.002	0.000	0.000	0.000	0.000
99	A	137	ASN	0	-0.025	-0.008	15.922	0.034	0.034	0.000	0.000	0.000	0.000
100	A	138	ARG	1	0.801	0.896	17.515	-0.132	-0.132	0.000	0.000	0.000	0.000
101	A	139	LEU	0	0.055	0.028	16.296	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	140	LEU	0	0.015	0.005	18.914	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	141	GLN	0	0.004	-0.001	22.290	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	142	SER	0	-0.067	-0.035	18.054	0.012	0.012	0.000	0.000	0.000	0.000
105	A	143	LEU	0	0.039	0.019	19.006	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	144	PRO	0	-0.014	0.008	21.884	0.013	0.013	0.000	0.000	0.000	0.000
107	A	145	ILE	0	-0.029	-0.018	24.998	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.738	-0.847	27.545	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	147	ARG	1	0.816	0.859	27.144	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	148	HIS	0	0.017	0.007	31.564	0.005	0.005	0.000	0.000	0.000	0.000
111	A	149	MET	0	-0.030	-0.014	30.133	0.003	0.003	0.000	0.000	0.000	0.000
112	A	150	PRO	0	-0.026	-0.015	34.780	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	151	TYR	0	0.013	0.011	34.933	0.000	0.000	0.000	0.000	0.000	0.000
114	A	152	ILE	0	0.030	0.025	32.895	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	153	GLN	0	0.005	0.006	27.019	0.001	0.001	0.000	0.000	0.000	0.000
116	A	154	VAL	0	0.000	0.008	28.471	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	155	HIS	0	-0.015	-0.020	23.961	0.021	0.021	0.000	0.000	0.000	0.000
118	A	156	ARG	1	0.798	0.855	22.717	-0.158	-0.158	0.000	0.000	0.000	0.000
119	A	157	ALA	0	0.045	0.022	22.279	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	158	LEU	0	-0.023	-0.011	14.994	0.025	0.025	0.000	0.000	0.000	0.000
121	A	159	SER	0	-0.044	-0.036	16.498	0.049	0.049	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.816	-0.883	18.948	0.276	0.276	0.000	0.000	0.000	0.000
123	A	161	MET	0	0.008	-0.013	22.239	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	162	ASP	-1	-0.998	-0.980	24.918	0.115	0.115	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.066	0.010	28.710	0.001	0.001	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.014	0.011	31.275	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	165	ASP	-1	-0.776	-0.843	30.570	0.041	0.041	0.000	0.000	0.000	0.000
128	A	166	THR	0	0.043	0.006	31.990	0.003	0.003	0.000	0.000	0.000	0.000
129	A	167	THR	0	-0.065	-0.042	28.342	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	168	SER	0	-0.043	-0.034	27.264	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	169	MET	0	0.013	0.017	27.535	0.001	0.001	0.000	0.000	0.000	0.000
132	A	170	ARG	1	0.913	0.937	29.109	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	171	ASN	0	-0.009	-0.004	24.048	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.001	0.005	24.265	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	173	LEU	0	0.017	0.011	25.338	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	174	GLY	0	-0.009	0.006	24.670	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	175	PHE	0	-0.005	-0.001	17.963	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.031	-0.016	22.403	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	177	SER	0	-0.026	-0.027	24.936	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	178	LYS	1	0.783	0.910	20.821	0.077	0.077	0.000	0.000	0.000	0.000
141	A	179	LEU	0	-0.019	0.014	20.484	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	180	SER	0	0.028	0.029	23.471	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	181	THR	0	-0.056	-0.032	26.197	0.010	0.010	0.000	0.000	0.000	0.000
144	A	182	THR	0	-0.007	-0.014	29.941	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	183	LEU	0	-0.007	-0.010	33.122	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	184	ILE	0	-0.025	-0.013	35.988	0.004	0.004	0.000	0.000	0.000	0.000
147	A	185	PRO	0	-0.029	0.001	39.072	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	186	HIS	0	-0.019	-0.020	42.478	0.004	0.004	0.000	0.000	0.000	0.000
149	A	187	ASN	0	0.004	-0.010	45.253	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	188	ALA	0	0.056	0.020	48.983	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	GLN	0	-0.053	-0.027	51.586	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	THR	0	-0.007	-0.015	46.487	0.001	0.001	0.000	0.000	0.000	0.000
153	A	191	ASP	-1	-0.759	-0.866	46.080	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	192	PRO	0	-0.027	0.005	42.879	0.000	0.000	0.000	0.000	0.000	0.000
155	A	193	LEU	0	0.002	0.009	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	194	SER	0	-0.021	0.001	48.168	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	GLY	0	-0.004	-0.002	51.341	0.001	0.001	0.000	0.000	0.000	0.000
158	A	196	PRO	0	-0.048	-0.034	54.251	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	197	THR	0	0.004	-0.002	53.882	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	198	PRO	0	0.044	0.057	49.729	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	PHE	0	0.062	0.000	43.481	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	200	SER	0	-0.054	-0.037	48.469	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	201	SER	0	-0.046	-0.037	46.596	0.000	0.000	0.000	0.000	0.000	0.000
164	A	202	ILE	0	-0.013	0.018	42.927	0.000	0.000	0.000	0.000	0.000	0.000
165	A	203	PHE	0	0.054	0.010	45.097	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	204	MET	0	0.064	0.064	46.527	0.001	0.001	0.000	0.000	0.000	0.000
167	A	205	ASP	-1	-0.751	-0.854	42.981	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	206	THR	0	0.005	-0.017	41.246	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	207	CYS	0	-0.103	-0.045	41.869	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	208	ARG	1	0.853	0.898	43.103	0.006	0.006	0.000	0.000	0.000	0.000
171	A	209	GLY	0	0.022	0.021	39.117	0.002	0.002	0.000	0.000	0.000	0.000
172	A	210	LEU	0	-0.020	-0.004	37.335	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	GLY	0	-0.015	-0.014	37.018	0.002	0.002	0.000	0.000	0.000	0.000
174	A	212	ASN	0	-0.103	-0.051	35.852	0.005	0.005	0.000	0.000	0.000	0.000
175	A	213	ALA	0	0.016	0.027	33.559	0.005	0.005	0.000	0.000	0.000	0.000
176	A	214	LYS	1	0.846	0.945	25.633	0.080	0.080	0.000	0.000	0.000	0.000
177	A	215	LEU	0	0.021	0.002	30.305	0.003	0.003	0.000	0.000	0.000	0.000
178	A	216	SER	0	-0.047	-0.056	25.959	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	217	LEU	0	0.017	0.013	29.034	0.007	0.007	0.000	0.000	0.000	0.000
180	A	218	ASN	0	0.036	0.001	29.040	0.000	0.000	0.000	0.000	0.000	0.000
181	A	219	GLY	0	-0.002	0.010	25.068	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	220	VAL	0	-0.067	-0.019	24.836	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.833	-0.918	26.061	-0.074	-0.074	0.000	0.000	0.000	0.000
184	A	222	ILE	0	0.012	0.008	27.954	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	223	PRO	0	0.064	0.033	29.868	0.010	0.010	0.000	0.000	0.000	0.000
186	A	224	ALA	0	0.036	0.017	31.979	0.002	0.002	0.000	0.000	0.000	0.000
187	A	225	ASN	0	-0.012	-0.025	34.912	0.002	0.002	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.063	0.034	34.482	0.002	0.002	0.000	0.000	0.000	0.000
189	A	227	GLN	0	-0.010	-0.024	32.875	0.007	0.007	0.000	0.000	0.000	0.000
190	A	228	MET	0	-0.030	-0.016	37.328	0.005	0.005	0.000	0.000	0.000	0.000
191	A	229	LEU	0	-0.004	0.006	39.033	0.002	0.002	0.000	0.000	0.000	0.000
192	A	230	LEU	0	0.016	0.007	37.215	0.001	0.001	0.000	0.000	0.000	0.000
193	A	231	ARG	1	0.900	0.955	40.732	0.029	0.029	0.000	0.000	0.000	0.000
194	A	232	ASP	-1	-0.957	-0.977	42.989	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	233	ALA	0	0.011	0.008	43.506	0.001	0.001	0.000	0.000	0.000	0.000
196	A	234	LEU	0	-0.039	-0.024	41.674	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	GLY	0	-0.002	-0.002	45.815	0.002	0.002	0.000	0.000	0.000	0.000
198	A	236	LEU	0	-0.080	-0.033	44.941	0.003	0.003	0.000	0.000	0.000	0.000
199	A	237	LYS	1	0.878	0.909	47.068	0.022	0.022	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.801	-0.865	49.336	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	239	THR	0	0.014	-0.008	48.280	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	240	HIS	0	-0.043	-0.020	50.039	0.000	0.000	0.000	0.000	0.000	0.000
203	A	241	SER	0	-0.036	-0.018	50.818	0.000	0.000	0.000	0.000	0.000	0.000
204	A	242	SER	0	-0.003	-0.004	50.222	0.001	0.001	0.000	0.000	0.000	0.000
205	A	243	PRO	0	0.028	0.018	47.595	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	SER	0	0.011	0.010	50.130	0.001	0.001	0.000	0.000	0.000	0.000
207	A	245	ARG	1	0.857	0.876	52.017	0.032	0.032	0.000	0.000	0.000	0.000
208	A	246	ASN	0	0.006	-0.003	51.924	0.000	0.000	0.000	0.000	0.000	0.000
209	A	247	VAL	0	0.047	0.045	46.494	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	248	ILE	0	-0.042	-0.008	48.156	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	249	ASP	-1	-0.784	-0.887	49.957	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	250	HIS	0	-0.029	-0.025	48.826	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	251	GLY	0	0.040	0.048	45.011	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	252	ILE	0	-0.022	-0.013	41.326	0.003	0.003	0.000	0.000	0.000	0.000
215	A	253	SER	0	-0.038	-0.047	44.381	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.893	0.880	40.890	0.083	0.083	0.000	0.000	0.000	0.000
217	A	255	HIS	0	-0.041	-0.023	42.871	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	256	ASP	-1	-0.787	-0.858	43.136	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	257	ALA	0	0.015	0.007	39.957	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	258	GLU	-1	-0.851	-0.913	38.519	-0.088	-0.088	0.000	0.000	0.000	0.000
221	A	259	GLN	0	-0.028	-0.003	38.301	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	260	ILE	0	0.009	0.014	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	261	ALA	0	0.022	0.029	34.266	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	262	ARG	1	0.734	0.838	33.543	0.079	0.079	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.883	-0.943	34.081	-0.078	-0.078	0.000	0.000	0.000	0.000
226	A	264	SER	0	-0.051	-0.032	31.015	0.002	0.002	0.000	0.000	0.000	0.000
227	A	265	SER	0	-0.041	-0.019	26.136	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	266	GLY	0	0.004	-0.006	25.793	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	267	SER	0	-0.015	-0.020	25.728	0.011	0.011	0.000	0.000	0.000	0.000
230	A	268	ASP	-1	-0.847	-0.940	27.556	-0.152	-0.152	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.021	-0.008	28.001	0.019	0.019	0.000	0.000	0.000	0.000
232	A	270	GLN	0	0.071	0.055	23.958	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.856	0.940	29.184	0.146	0.146	0.000	0.000	0.000	0.000
234	A	272	ALA	0	0.036	0.012	32.307	0.010	0.010	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.785	-0.850	29.182	-0.161	-0.161	0.000	0.000	0.000	0.000
236	A	274	VAL	0	0.003	0.008	31.542	0.009	0.009	0.000	0.000	0.000	0.000
237	A	275	VAL	0	-0.014	-0.012	34.200	0.009	0.009	0.000	0.000	0.000	0.000
238	A	276	GLU	-1	-0.783	-0.858	36.909	-0.087	-0.087	0.000	0.000	0.000	0.000
239	A	277	PHE	0	0.017	0.014	35.352	0.007	0.007	0.000	0.000	0.000	0.000
240	A	278	LEU	0	0.009	-0.012	37.025	0.007	0.007	0.000	0.000	0.000	0.000
241	A	279	CYS	0	-0.115	-0.040	39.524	0.006	0.006	0.000	0.000	0.000	0.000
242	A	280	HIS	0	0.012	0.008	40.666	0.002	0.002	0.000	0.000	0.000	0.000
243	A	281	PRO	0	-0.062	-0.031	43.182	0.002	0.002	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.775	-0.880	42.402	-0.057	-0.057	0.000	0.000	0.000	0.000
245	A	283	ALA	0	0.037	0.037	39.066	0.001	0.001	0.000	0.000	0.000	0.000
246	A	284	ALA	0	0.007	0.002	40.073	0.002	0.002	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.014	-0.045	42.573	0.003	0.003	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.009	0.018	37.870	0.003	0.003	0.000	0.000	0.000	0.000
249	A	287	ILE	0	-0.016	-0.010	36.928	0.003	0.003	0.000	0.000	0.000	0.000
250	A	288	CYS	0	-0.056	-0.024	38.922	0.004	0.004	0.000	0.000	0.000	0.000
251	A	289	SER	0	0.029	-0.016	41.222	0.003	0.003	0.000	0.000	0.000	0.000
252	A	290	ALA	0	0.034	0.023	36.404	0.004	0.004	0.000	0.000	0.000	0.000
253	A	291	PHE	0	-0.010	-0.005	36.991	0.004	0.004	0.000	0.000	0.000	0.000
254	A	292	TYR	0	-0.057	-0.033	39.867	0.004	0.004	0.000	0.000	0.000	0.000
255	A	293	GLN	0	-0.046	-0.040	41.748	0.004	0.004	0.000	0.000	0.000	0.000
256	A	294	SER	0	-0.008	-0.008	42.622	0.003	0.003	0.000	0.000	0.000	0.000
257	A	295	PHE	0	0.020	0.005	39.009	0.002	0.002	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.015	-0.003	39.711	0.001	0.001	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.033	0.024	40.716	0.004	0.004	0.000	0.000	0.000	0.000
260	A	298	PRO	0	0.012	-0.001	41.013	0.003	0.003	0.000	0.000	0.000	0.000
261	A	299	ALA	0	0.055	0.039	38.126	0.003	0.003	0.000	0.000	0.000	0.000
262	A	300	LEU	0	-0.003	0.024	40.043	0.005	0.005	0.000	0.000	0.000	0.000
263	A	301	THR	0	-0.078	-0.047	42.550	0.003	0.003	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.011	0.002	39.774	0.002	0.002	0.000	0.000	0.000	0.000
265	A	303	THR	0	-0.047	-0.056	37.814	0.004	0.004	0.000	0.000	0.000	0.000
266	A	304	HIS	0	0.030	0.019	40.943	0.003	0.003	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.907	-0.940	43.672	0.037	0.037	0.000	0.000	0.000	0.000
268	A	306	ARG	1	0.799	0.862	36.101	-0.053	-0.053	0.000	0.000	0.000	0.000
269	A	307	ILE	0	0.018	0.018	38.556	0.003	0.003	0.000	0.000	0.000	0.000
270	A	308	SER	0	-0.036	-0.024	40.516	0.000	0.000	0.000	0.000	0.000	0.000
271	A	309	LYS	1	0.886	0.927	42.175	-0.044	-0.044	0.000	0.000	0.000	0.000
272	A	310	ALA	0	-0.008	0.005	37.888	0.003	0.003	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.023	-0.022	39.738	0.000	0.000	0.000	0.000	0.000	0.000
274	A	312	GLU	-1	-0.889	-0.948	42.356	0.044	0.044	0.000	0.000	0.000	0.000
275	A	313	TYR	0	-0.003	-0.008	37.004	0.001	0.001	0.000	0.000	0.000	0.000
276	A	314	ASN	0	0.023	-0.003	37.339	0.008	0.008	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.029	0.007	41.262	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	316	GLU	-1	-0.805	-0.866	43.371	0.061	0.061	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.773	0.841	41.577	-0.067	-0.067	0.000	0.000	0.000	0.000
280	A	318	SER	0	-0.046	-0.020	38.031	0.005	0.005	0.000	0.000	0.000	0.000
281	A	319	LEU	0	-0.078	-0.035	38.297	0.001	0.001	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.824	-0.912	39.678	0.037	0.037	0.000	0.000	0.000	0.000
283	A	321	THR	0	-0.015	-0.016	38.545	0.005	0.005	0.000	0.000	0.000	0.000
284	A	322	PRO	0	0.001	0.011	35.508	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.066	-0.043	38.379	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	324	ALA	0	-0.009	0.006	36.745	0.002	0.002	0.000	0.000	0.000	0.000
287	A	325	CYS	0	-0.033	-0.001	32.459	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	326	ILE	0	0.029	-0.001	33.710	0.001	0.001	0.000	0.000	0.000	0.000
289	A	327	ASN	0	-0.028	-0.026	26.404	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	328	ILE	0	0.011	0.017	30.861	0.002	0.002	0.000	0.000	0.000	0.000
291	A	329	SER	0	-0.004	-0.020	26.955	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	330	ILE	0	-0.019	-0.009	30.001	0.006	0.006	0.000	0.000	0.000	0.000
293	A	331	SER	0	-0.022	-0.024	29.362	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	332	GLN	0	-0.039	-0.017	31.768	0.007	0.007	0.000	0.000	0.000	0.000
295	A	333	SER	0	-0.023	-0.002	32.156	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	334	SER	0	-0.050	-0.053	32.237	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	335	ASP	-1	-0.911	-0.938	33.799	-0.113	-0.113	0.000	0.000	0.000	0.000
298	A	336	GLY	0	-0.007	0.005	36.497	0.007	0.007	0.000	0.000	0.000	0.000
299	A	337	ASN	0	-0.017	-0.015	35.988	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	338	ILE	0	0.025	0.025	35.602	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	339	TYR	0	-0.007	-0.012	31.552	0.008	0.008	0.000	0.000	0.000	0.000
302	A	340	VAL	0	0.028	0.012	33.692	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	341	THR	0	-0.038	-0.035	29.923	0.002	0.002	0.000	0.000	0.000	0.000
304	A	342	SER	0	-0.002	0.001	31.619	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	343	HIS	0	0.059	0.029	28.580	0.006	0.006	0.000	0.000	0.000	0.000
306	A	344	THR	0	-0.047	-0.034	32.398	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	345	GLY	0	-0.002	0.012	32.104	0.003	0.003	0.000	0.000	0.000	0.000
308	A	346	VAL	0	-0.008	-0.018	33.001	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	347	LEU	0	0.025	0.012	33.351	0.005	0.005	0.000	0.000	0.000	0.000
310	A	348	ILE	0	-0.021	-0.021	33.938	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	349	MET	0	-0.006	0.018	35.157	0.007	0.007	0.000	0.000	0.000	0.000
312	A	350	ALA	0	0.034	0.007	34.218	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	351	PRO	0	-0.035	-0.020	35.544	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	352	GLU	-1	-0.910	-0.952	38.061	0.066	0.066	0.000	0.000	0.000	0.000
315	A	353	ASP	-1	-0.933	-0.966	37.299	0.079	0.079	0.000	0.000	0.000	0.000
316	A	354	ARG	1	0.716	0.839	31.055	-0.101	-0.101	0.000	0.000	0.000	0.000
317	A	355	PRO	0	0.052	0.016	36.353	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	356	ASN	0	-0.039	-0.031	36.603	0.004	0.004	0.000	0.000	0.000	0.000
319	A	357	GLU	-1	-0.755	-0.811	30.600	0.136	0.136	0.000	0.000	0.000	0.000
320	A	358	MET	0	-0.006	0.020	33.932	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	359	GLY	0	-0.027	-0.028	30.736	0.012	0.012	0.000	0.000	0.000	0.000
322	A	360	MET	0	-0.035	0.003	29.544	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	361	LEU	0	-0.001	0.012	30.838	0.004	0.004	0.000	0.000	0.000	0.000
324	A	362	THR	0	-0.008	-0.010	28.524	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	363	ASN	0	0.019	-0.001	31.559	0.003	0.003	0.000	0.000	0.000	0.000
326	A	364	ARG	1	0.806	0.880	26.293	0.013	0.013	0.000	0.000	0.000	0.000
327	A	365	THR	0	-0.062	-0.035	33.234	0.004	0.004	0.000	0.000	0.000	0.000
328	A	366	SER	0	-0.015	-0.012	32.952	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	367	TYR	0	0.003	-0.016	35.163	0.004	0.004	0.000	0.000	0.000	0.000
330	A	368	GLU	-1	-0.784	-0.868	36.766	-0.066	-0.066	0.000	0.000	0.000	0.000
331	A	369	VAL	0	-0.048	-0.032	38.488	0.006	0.006	0.000	0.000	0.000	0.000
332	A	370	PRO	0	0.003	0.005	40.877	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	371	GLN	0	0.040	-0.003	40.875	0.000	0.000	0.000	0.000	0.000	0.000
334	A	372	GLY	0	-0.064	-0.035	44.536	0.003	0.003	0.000	0.000	0.000	0.000
335	A	373	VAL	0	-0.044	-0.006	45.455	0.003	0.003	0.000	0.000	0.000	0.000
336	A	374	LYS	1	0.828	0.937	46.191	0.043	0.043	0.000	0.000	0.000	0.000
337	A	375	CYS	0	-0.010	0.014	45.548	0.003	0.003	0.000	0.000	0.000	0.000
338	A	376	THR	0	-0.012	-0.022	47.691	0.002	0.002	0.000	0.000	0.000	0.000
339	A	377	ILE	0	0.039	0.014	49.383	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	378	ASP	-1	-0.878	-0.942	50.478	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	379	GLU	-1	-0.834	-0.885	49.145	-0.035	-0.035	0.000	0.000	0.000	0.000
342	A	380	MET	0	-0.042	-0.011	44.892	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	381	VAL	0	-0.005	-0.005	47.213	0.000	0.000	0.000	0.000	0.000	0.000
344	A	382	ARG	1	0.795	0.882	49.745	0.034	0.034	0.000	0.000	0.000	0.000
345	A	383	ALA	0	-0.026	-0.013	47.130	0.000	0.000	0.000	0.000	0.000	0.000
346	A	384	LEU	0	-0.019	0.009	42.118	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	385	GLN	0	-0.031	-0.025	42.812	0.004	0.004	0.000	0.000	0.000	0.000
348	A	386	PRO	0	-0.033	-0.007	39.782	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	ARG	1	0.788	0.900	31.955	0.036	0.036	0.000	0.000	0.000	0.000
350	A	388	TYR	0	0.035	-0.010	37.352	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	389	ALA	0	0.003	0.006	33.509	0.002	0.002	0.000	0.000	0.000	0.000
352	A	390	ALA	0	0.019	0.015	33.145	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	391	SER	0	0.000	0.010	28.861	0.002	0.002	0.000	0.000	0.000	0.000
354	A	392	GLU	-1	-0.792	-0.836	30.298	0.057	0.057	0.000	0.000	0.000	0.000
355	A	393	THR	0	-0.002	0.001	24.850	0.008	0.008	0.000	0.000	0.000	0.000
356	A	394	TYR	0	0.009	-0.010	27.221	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	395	LEU	0	0.063	0.042	24.048	0.016	0.016	0.000	0.000	0.000	0.000

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