FMO DATABASE

FMODB ID: K3NK3

Calculation Name: 3QOD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QOD

Chain ID: A

ChEMBL ID:

UniProt ID: Q2ACK9

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3816792.16205
FMO2-HF: Nuclear repulsion	3694356.799394
FMO2-HF: Total energy	-122435.362656
FMO2-MP2: Total energy	-122787.096983

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-2.161	0.826	0.062	-1.266	-1.784	-0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / 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	4	ASP	-1	-0.831	-0.912	3.722	-4.391	-2.095	-0.018	-1.073	-1.206	-0.001
4	A	5	VAL	0	-0.003	-0.020	2.870	0.326	1.017	0.080	-0.193	-0.578	-0.001
5	A	6	ASP	-1	-0.872	-0.936	5.564	-1.412	-1.412	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.010	0.014	7.482	0.640	0.640	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.011	0.017	7.589	0.252	0.252	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.930	0.962	8.521	1.194	1.194	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.914	0.931	10.842	0.844	0.844	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.043	-0.022	12.965	0.137	0.137	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.005	0.024	14.075	0.091	0.091	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.052	-0.003	12.622	0.058	0.058	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.011	-0.035	15.809	0.016	0.016	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.045	0.007	16.342	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.007	-0.010	16.985	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.822	-0.882	16.793	-0.330	-0.330	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.033	-0.013	10.264	0.027	0.027	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.017	-0.001	13.470	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.001	0.010	15.512	0.029	0.029	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.014	-0.015	12.045	0.021	0.021	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.025	-0.012	7.372	0.096	0.096	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.012	-0.001	12.800	0.064	0.064	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.011	-0.001	15.358	0.038	0.038	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.044	-0.030	8.475	0.037	0.037	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.049	0.030	13.568	0.039	0.039	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.003	0.021	15.565	0.022	0.022	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.006	-0.009	17.477	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.882	0.960	10.344	0.046	0.046	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.006	0.004	14.590	0.018	0.018	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.035	-0.029	16.467	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.009	0.033	19.097	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.011	-0.024	20.493	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.862	0.924	21.785	0.042	0.042	0.000	0.000	0.000	0.000
34	A	35	HIS	0	0.063	0.002	21.739	0.007	0.007	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.060	0.014	23.612	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.036	0.027	25.932	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.016	0.001	19.292	0.006	0.006	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.005	-0.011	22.813	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.837	-0.924	25.498	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.041	-0.012	25.641	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.019	0.007	24.342	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.007	-0.001	26.240	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.049	-0.033	29.741	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.033	0.013	27.484	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.017	0.000	29.460	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.845	0.900	30.670	0.070	0.070	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.024	-0.008	32.554	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.010	0.019	31.301	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.006	-0.004	33.413	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.016	0.002	36.460	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	MET	0	0.029	0.007	35.761	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.020	0.000	36.605	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.068	-0.055	38.893	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.051	-0.015	40.810	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.896	-0.933	39.457	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.087	-0.044	41.381	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.035	-0.014	44.480	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.016	-0.001	45.883	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.035	0.031	46.841	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.062	0.014	45.449	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.932	0.955	44.900	0.047	0.047	0.000	0.000	0.000	0.000
62	A	63	MET	0	0.018	0.012	44.894	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.060	0.028	40.301	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.038	-0.019	40.429	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.006	0.011	40.379	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.025	0.023	38.550	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.013	0.003	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.006	0.014	35.779	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.049	-0.027	35.637	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.768	-0.877	39.220	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.016	-0.012	42.554	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.932	0.958	44.803	0.050	0.050	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.902	0.939	38.240	0.077	0.077	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.015	-0.013	40.258	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.805	0.890	42.083	0.045	0.045	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.005	0.008	42.291	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.011	0.000	37.455	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.016	0.004	40.082	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.821	-0.880	41.922	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.831	-0.905	38.162	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.040	0.020	37.130	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.959	0.990	39.815	0.041	0.041	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.027	0.006	42.777	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.010	0.016	38.890	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.084	-0.029	38.224	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.064	-0.062	40.936	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.867	-0.922	44.507	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.001	0.007	41.750	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.799	0.905	40.800	0.034	0.034	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.003	-0.009	36.055	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.040	0.008	33.748	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.864	0.942	29.122	0.063	0.063	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.008	-0.004	27.445	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.010	-0.006	21.998	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.002	0.005	26.108	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.032	0.027	25.419	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.022	-0.029	18.180	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.765	-0.856	23.493	0.064	0.064	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.009	-0.010	25.402	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.995	0.981	28.450	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.014	-0.010	29.605	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.060	0.034	28.974	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.009	0.009	33.561	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.047	-0.026	36.633	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.006	0.000	34.398	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.005	0.009	37.383	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.089	-0.055	40.213	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.072	0.023	38.880	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	TRP	0	-0.005	0.000	37.058	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.058	-0.029	41.808	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.915	-0.911	44.655	0.010	0.010	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.863	0.933	40.969	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.042	-0.027	39.238	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.065	0.042	45.277	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	TRP	0	-0.056	-0.051	48.355	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.858	0.914	50.710	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.073	0.022	54.452	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.004	0.016	55.821	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.938	0.982	52.396	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.019	-0.020	50.861	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.878	0.939	46.965	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.063	0.025	44.773	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.003	0.023	45.981	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.062	0.041	47.115	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.028	-0.060	47.111	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.012	0.025	45.380	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.015	0.016	44.089	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.065	0.036	48.082	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.024	0.001	50.744	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.937	-0.978	52.701	0.032	0.032	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.823	-0.929	45.947	0.049	0.049	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.821	0.902	47.920	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.959	0.975	48.686	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.002	0.022	48.583	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.017	-0.001	43.742	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.915	-0.969	46.222	0.034	0.034	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.001	0.007	48.067	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.812	0.904	44.032	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.001	0.012	43.431	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.017	0.003	42.682	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.007	0.007	45.774	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.056	-0.013	47.710	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.013	-0.011	43.782	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.037	0.024	43.550	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.838	-0.883	46.731	0.023	0.023	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.020	-0.004	44.542	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.114	-0.053	44.071	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.018	-0.002	42.281	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.025	0.018	37.347	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.061	-0.011	37.246	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.020	-0.027	31.816	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.013	0.015	33.297	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.759	-0.837	34.742	0.036	0.036	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.038	0.002	32.277	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.044	0.021	28.640	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.905	-0.965	32.446	0.022	0.022	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.026	-0.013	35.118	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.038	-0.017	29.542	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.860	-0.940	31.275	0.009	0.009	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.012	0.018	32.954	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.013	-0.009	34.340	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.007	0.014	27.906	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.870	0.926	32.570	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.961	1.004	34.355	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.089	-0.050	32.746	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.005	-0.006	29.781	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.927	-0.977	33.584	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.946	-0.958	36.708	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.077	-0.020	31.324	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.040	0.019	33.609	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.957	0.980	33.267	0.047	0.047	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.850	-0.924	30.696	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.085	-0.081	29.092	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.044	0.009	28.961	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	MET	0	0.004	0.012	24.416	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.012	0.003	26.123	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.003	0.015	26.323	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.024	0.013	21.488	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.876	-0.959	21.426	0.093	0.093	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.004	-0.002	18.655	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.020	0.021	20.488	0.008	0.008	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.022	0.013	23.134	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.897	-0.941	21.081	0.170	0.170	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.002	-0.004	21.541	0.011	0.011	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.035	-0.033	23.495	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.923	0.966	27.034	-0.093	-0.093	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.783	0.881	20.538	-0.166	-0.166	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.850	0.910	24.761	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.009	-0.008	27.796	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.070	-0.033	29.456	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.007	-0.002	24.095	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.056	-0.001	30.200	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.007	-0.003	32.467	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.079	-0.029	34.798	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.011	0.012	34.296	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.005	-0.019	34.962	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.812	0.856	30.538	-0.095	-0.095	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.001	0.003	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.753	-0.862	35.344	0.085	0.085	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.038	-0.003	38.363	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.048	0.011	39.575	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	TRP	0	-0.090	-0.031	41.099	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.006	0.000	37.452	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.026	-0.019	32.178	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.029	0.005	33.213	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.034	-0.016	36.567	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.002	-0.005	32.179	0.007	0.007	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.043	0.021	37.947	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.003	0.009	38.908	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.017	-0.005	39.032	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.918	0.975	37.776	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.006	0.000	41.133	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.021	-0.021	39.424	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.024	0.006	29.817	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.017	-0.013	35.913	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.014	-0.004	30.494	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.071	0.026	28.569	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.970	-0.970	27.814	0.037	0.037	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.895	-0.930	24.762	0.105	0.105	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.041	-0.027	21.753	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.787	-0.889	18.430	0.177	0.177	0.000	0.000	0.000	0.000
222	A	223	ARG	1	1.017	0.987	13.639	-0.216	-0.216	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.030	-0.027	13.935	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.025	0.005	15.297	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.073	0.029	18.715	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.007	-0.003	12.005	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.018	-0.004	16.430	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.876	-0.927	18.098	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.756	-0.864	19.262	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.056	-0.024	16.818	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.049	-0.024	19.203	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.788	0.878	22.248	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.076	0.026	19.977	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.046	-0.017	21.471	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.876	0.924	23.113	0.049	0.049	0.000	0.000	0.000	0.000
236	A	237	MET	0	0.025	0.017	25.595	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.006	0.000	22.402	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.900	0.952	25.763	0.097	0.097	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.810	-0.885	28.117	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	241	TRP	0	0.053	0.010	26.357	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.018	0.008	28.038	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.896	-0.946	30.040	-0.065	-0.065	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.834	0.912	32.767	0.079	0.079	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.853	0.933	33.901	0.062	0.062	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.024	0.006	35.362	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.001	0.000	36.110	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.007	0.007	30.956	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	MET	0	0.014	0.008	29.829	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.926	0.955	22.507	0.112	0.112	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.002	-0.005	24.591	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.076	-0.042	19.029	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.882	-0.933	21.779	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.877	-0.903	18.025	-0.159	-0.159	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.002	-0.014	19.936	0.011	0.011	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.897	-0.930	19.710	0.010	0.010	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.042	-0.041	19.124	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.048	0.020	20.355	0.009	0.009	0.000	0.000	0.000	0.000
258	A	259	PRO	0	-0.066	-0.041	18.401	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.893	-0.917	20.275	0.083	0.083	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.909	0.936	23.815	-0.063	-0.063	0.000	0.000	0.000	0.000
261	A	262	MET	0	0.000	0.012	17.627	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	263	GLN	0	-0.090	-0.079	21.350	0.007	0.007	0.000	0.000	0.000	0.000
263	A	264	GLN	0	-0.022	-0.003	22.701	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.084	0.040	22.521	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.931	0.966	17.651	-0.117	-0.117	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.814	-0.915	22.632	0.077	0.077	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.868	-0.923	25.673	0.030	0.030	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.038	-0.009	22.441	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.831	-0.886	25.711	0.045	0.045	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.838	-0.901	27.261	0.038	0.038	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.022	-0.025	29.461	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.052	-0.029	26.870	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.798	0.870	28.618	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.018	0.017	31.646	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	TRP	0	-0.087	-0.045	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.020	-0.028	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.914	-0.959	33.971	0.018	0.018	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.855	0.924	36.893	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	280	TYR	0	-0.062	-0.032	36.644	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	HIS	0	-0.022	0.004	36.880	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	GLN	0	-0.041	-0.031	38.723	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.885	-0.934	41.795	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.947	-0.995	41.748	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.004	-0.009	42.431	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.134	-0.015	38.750	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.000	0.001	35.663	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.002	-0.006	32.687	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.025	-0.023	27.378	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.014	0.003	26.138	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.048	-0.024	21.242	0.008	0.008	0.000	0.000	0.000	0.000
291	A	292	MET	0	0.032	0.015	21.153	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.029	-0.014	14.960	0.007	0.007	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.043	0.006	16.201	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.007	-0.002	12.949	0.019	0.019	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.957	0.989	9.000	-0.207	-0.207	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.840	0.906	9.128	0.100	0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)