FMO DATABASE

FMODB ID: 6N1RZ

Calculation Name: 3DAD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DAD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y613

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4479594.76477
FMO2-HF: Nuclear repulsion	4354465.847539
FMO2-HF: Total energy	-125128.917231
FMO2-MP2: Total energy	-125498.180542

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:14:SER)

Summations of interaction energy for fragment #1(A:14: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.
-15.551	-10.606	5.965	-5.647	-5.262	-0.038

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.007

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	16	VAL	0	-0.004	-0.004	3.731	-0.088	3.140	0.015	-1.681	-1.562	0.008
4	A	17	THR	0	-0.024	-0.021	5.833	-0.308	-0.308	0.000	0.000	0.000	0.000
5	A	18	VAL	0	0.022	0.006	9.433	0.030	0.030	0.000	0.000	0.000	0.000
6	A	19	ARG	1	0.897	0.948	12.238	0.173	0.173	0.000	0.000	0.000	0.000
7	A	20	VAL	0	0.037	0.018	16.011	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	21	GLN	0	-0.023	-0.041	18.394	0.018	0.018	0.000	0.000	0.000	0.000
9	A	22	TYR	0	-0.038	-0.029	22.080	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	23	LEU	0	0.026	-0.007	24.757	0.011	0.011	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.858	-0.937	26.737	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.772	-0.878	27.577	-0.134	-0.134	0.000	0.000	0.000	0.000
13	A	26	THR	0	0.022	0.011	30.757	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.893	-0.947	32.403	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	28	PRO	0	-0.022	-0.012	33.227	0.001	0.001	0.000	0.000	0.000	0.000
16	A	29	PHE	0	-0.056	-0.016	35.131	0.003	0.003	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.021	0.002	36.188	0.005	0.005	0.000	0.000	0.000	0.000
18	A	31	SER	0	-0.055	-0.034	37.393	0.000	0.000	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.030	0.018	34.287	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	33	ASN	0	0.012	0.018	32.113	0.007	0.007	0.000	0.000	0.000	0.000
21	A	34	PHE	0	-0.032	-0.024	30.228	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	35	PRO	0	0.058	0.018	24.851	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.857	-0.916	26.630	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	37	PRO	0	-0.075	-0.010	23.972	0.007	0.007	0.000	0.000	0.000	0.000
25	A	38	ARG	1	0.932	0.952	25.618	0.095	0.095	0.000	0.000	0.000	0.000
26	A	39	ARG	1	0.898	0.963	24.017	0.088	0.088	0.000	0.000	0.000	0.000
27	A	40	DAL	0	0.019	-0.001	21.752	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	41	PRO	0	-0.021	0.025	20.202	0.006	0.006	0.000	0.000	0.000	0.000
29	A	42	THR	0	-0.036	-0.033	14.328	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	43	CYS	0	-0.003	0.010	14.336	0.001	0.001	0.000	0.000	0.000	0.000
31	A	44	SER	0	-0.028	-0.023	9.500	0.019	0.019	0.000	0.000	0.000	0.000
32	A	45	LEU	0	0.024	0.024	9.285	0.030	0.030	0.000	0.000	0.000	0.000
33	A	46	ASP	-1	-0.862	-0.953	4.863	-3.191	-3.169	-0.001	-0.015	-0.006	0.000
34	A	47	GLY	0	0.015	0.012	3.675	0.772	1.089	0.001	-0.121	-0.197	0.000
35	A	48	ALA	0	0.041	0.019	3.494	0.472	0.865	0.003	-0.085	-0.311	0.000
36	A	49	LEU	0	-0.040	-0.011	4.809	0.904	0.970	-0.001	-0.004	-0.061	0.000
37	A	50	PRO	0	0.041	0.023	8.301	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.059	0.016	10.715	0.035	0.035	0.000	0.000	0.000	0.000
39	A	52	GLY	0	0.034	0.035	12.589	0.056	0.056	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.073	-0.034	13.267	0.057	0.057	0.000	0.000	0.000	0.000
41	A	54	GLN	0	-0.052	-0.049	8.349	0.123	0.123	0.000	0.000	0.000	0.000
42	A	55	ILE	0	0.031	0.021	14.069	0.041	0.041	0.000	0.000	0.000	0.000
43	A	56	PRO	0	0.018	0.006	16.845	0.040	0.040	0.000	0.000	0.000	0.000
44	A	57	ALA	0	-0.040	-0.013	15.838	0.038	0.038	0.000	0.000	0.000	0.000
45	A	58	VAL	0	0.040	0.019	15.756	0.029	0.029	0.000	0.000	0.000	0.000
46	A	59	HIS	0	0.000	0.005	18.434	0.016	0.016	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.941	0.941	19.560	0.224	0.224	0.000	0.000	0.000	0.000
48	A	61	LEU	0	-0.103	-0.035	18.151	0.019	0.019	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.031	-0.027	21.051	0.016	0.016	0.000	0.000	0.000	0.000
50	A	63	GLY	0	-0.048	-0.008	24.052	0.011	0.011	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.000	-0.006	24.663	0.009	0.009	0.000	0.000	0.000	0.000
52	A	65	PRO	0	-0.044	0.008	26.745	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	66	LEU	0	0.036	0.012	25.636	0.004	0.004	0.000	0.000	0.000	0.000
54	A	67	LYS	1	0.883	0.943	27.257	0.105	0.105	0.000	0.000	0.000	0.000
55	A	68	LEU	0	-0.009	-0.006	21.433	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	69	GLU	-1	-0.937	-0.962	23.561	-0.133	-0.133	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.809	-0.907	25.714	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	71	SER	0	-0.072	-0.033	22.163	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	72	ALA	0	0.012	0.006	20.441	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.018	-0.010	14.880	0.003	0.003	0.000	0.000	0.000	0.000
61	A	74	GLN	0	0.004	0.017	17.959	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.001	0.000	14.937	0.002	0.002	0.000	0.000	0.000	0.000
63	A	76	SER	0	-0.050	-0.025	17.551	0.027	0.027	0.000	0.000	0.000	0.000
64	A	77	PRO	0	-0.031	-0.023	16.986	0.011	0.011	0.000	0.000	0.000	0.000
65	A	78	SER	0	0.047	0.012	17.563	0.011	0.011	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.012	0.036	20.471	0.012	0.012	0.000	0.000	0.000	0.000
67	A	80	TYR	0	0.026	0.019	14.704	0.025	0.025	0.000	0.000	0.000	0.000
68	A	81	TYR	0	0.001	0.001	18.363	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.023	-0.016	12.519	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.778	-0.881	15.438	-0.270	-0.270	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.053	-0.057	14.856	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.973	-0.983	15.443	-0.255	-0.255	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.018	0.010	12.055	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	87	SER	0	-0.086	-0.056	7.012	-0.111	-0.111	0.000	0.000	0.000	0.000
75	A	88	LEU	0	-0.006	-0.014	6.649	0.185	0.185	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.864	-0.955	2.057	-14.292	-13.373	5.948	-3.741	-3.125	-0.046
77	A	90	GLU	-1	-0.879	-0.904	6.817	-0.179	-0.179	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.021	0.009	9.843	0.252	0.252	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.948	0.971	4.841	0.147	0.147	0.000	0.000	0.000	0.000
80	A	93	GLU	-1	-0.911	-0.954	10.142	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	94	MET	0	-0.052	0.006	13.276	0.044	0.044	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.029	-0.106	10.274	0.006	0.006	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.896	-0.968	7.738	-0.342	-0.342	0.000	0.000	0.000	0.000
84	A	97	GLY	0	-0.039	0.010	11.476	0.052	0.052	0.000	0.000	0.000	0.000
85	A	98	PHE	0	-0.061	0.037	9.011	0.030	0.030	0.000	0.000	0.000	0.000
86	A	99	TYR	0	0.014	-0.009	5.076	0.206	0.206	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.886	-0.949	9.508	-0.210	-0.210	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.917	-0.979	12.189	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	102	ILE	0	0.105	0.049	6.101	0.013	0.013	0.000	0.000	0.000	0.000
90	A	103	SER	0	-0.044	0.001	7.895	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.827	0.906	9.055	0.171	0.171	0.000	0.000	0.000	0.000
92	A	105	GLY	0	-0.023	-0.002	10.983	0.026	0.026	0.000	0.000	0.000	0.000
93	A	106	ARG	1	0.865	0.948	12.260	0.137	0.137	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.862	0.925	11.721	0.123	0.123	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.099	0.071	10.775	0.013	0.013	0.000	0.000	0.000	0.000
96	A	109	THR	0	-0.057	-0.042	13.856	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.012	0.005	13.482	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.034	-0.018	17.147	0.023	0.023	0.000	0.000	0.000	0.000
99	A	112	LEU	0	-0.010	0.009	19.886	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.817	0.882	21.601	0.169	0.169	0.000	0.000	0.000	0.000
101	A	114	THR	0	0.036	0.010	24.068	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	115	GLN	0	-0.016	-0.017	22.817	0.010	0.010	0.000	0.000	0.000	0.000
103	A	116	LEU	0	0.007	0.001	24.442	0.012	0.012	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.077	0.038	27.217	0.008	0.008	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.004	0.003	28.325	0.010	0.010	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.839	0.899	26.079	0.146	0.146	0.000	0.000	0.000	0.000
107	A	120	VAL	0	0.015	0.013	31.458	0.009	0.009	0.000	0.000	0.000	0.000
108	A	121	ASN	0	0.003	-0.009	32.471	0.011	0.011	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.070	0.052	34.674	0.006	0.006	0.000	0.000	0.000	0.000
110	A	123	ILE	0	-0.065	-0.052	34.663	0.006	0.006	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.016	-0.015	37.086	0.006	0.006	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.908	-0.949	38.196	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	126	LYS	1	0.863	0.957	40.620	0.062	0.062	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.047	-0.036	41.641	0.004	0.004	0.000	0.000	0.000	0.000
115	A	128	TYR	0	0.011	-0.004	42.082	0.005	0.005	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.058	-0.015	44.548	0.003	0.003	0.000	0.000	0.000	0.000
117	A	130	SER	0	-0.018	-0.002	45.706	0.001	0.001	0.000	0.000	0.000	0.000
118	A	131	SER	0	0.028	-0.009	48.269	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	GLY	0	0.024	0.018	51.561	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	PRO	0	-0.033	-0.042	51.552	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.861	-0.928	46.081	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	135	LEU	0	0.071	0.063	46.842	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.948	0.978	47.294	0.040	0.040	0.000	0.000	0.000	0.000
124	A	137	ARG	1	0.884	0.930	45.379	0.046	0.046	0.000	0.000	0.000	0.000
125	A	138	SER	0	0.046	0.014	43.066	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	139	LEU	0	0.035	0.014	42.772	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	140	PHE	0	-0.098	-0.043	44.040	0.000	0.000	0.000	0.000	0.000	0.000
128	A	141	SER	0	-0.005	-0.014	40.350	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	LEU	0	0.038	0.036	39.074	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.937	0.975	38.424	0.050	0.050	0.000	0.000	0.000	0.000
131	A	144	GLN	0	-0.030	-0.032	36.276	0.002	0.002	0.000	0.000	0.000	0.000
132	A	145	ILE	0	0.041	0.032	34.340	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	146	PHE	0	0.010	-0.003	33.611	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	147	GLN	0	-0.096	-0.048	33.376	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	148	GLU	-1	-0.975	-0.986	32.180	-0.081	-0.081	0.000	0.000	0.000	0.000
136	A	149	ASP	-1	-0.807	-0.901	27.568	-0.138	-0.138	0.000	0.000	0.000	0.000
137	A	150	LYS	1	0.968	0.998	27.284	0.098	0.098	0.000	0.000	0.000	0.000
138	A	151	ASP	-1	-0.863	-0.926	24.872	-0.142	-0.142	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.008	-0.011	27.609	0.000	0.000	0.000	0.000	0.000	0.000
140	A	153	VAL	0	-0.059	-0.024	30.427	0.006	0.006	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.027	0.015	28.322	0.006	0.006	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.843	-0.934	28.282	-0.114	-0.114	0.000	0.000	0.000	0.000
143	A	156	PHE	0	-0.040	-0.021	31.017	0.006	0.006	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.050	-0.030	34.315	0.005	0.005	0.000	0.000	0.000	0.000
145	A	158	HIS	0	-0.019	-0.006	32.128	0.006	0.006	0.000	0.000	0.000	0.000
146	A	159	SER	0	-0.018	0.003	33.164	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	GLU	-1	-0.973	-0.986	35.640	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	161	GLY	0	0.049	0.019	38.001	0.003	0.003	0.000	0.000	0.000	0.000
149	A	162	LEU	0	-0.006	-0.015	39.318	0.003	0.003	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.048	0.032	41.909	0.003	0.003	0.000	0.000	0.000	0.000
151	A	164	CYS	0	-0.032	0.023	42.105	0.002	0.002	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.003	0.000	41.300	0.002	0.002	0.000	0.000	0.000	0.000
153	A	166	ILE	0	0.016	0.007	44.906	0.002	0.002	0.000	0.000	0.000	0.000
154	A	167	ARG	1	0.882	0.932	44.570	0.049	0.049	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.007	-0.003	45.925	0.002	0.002	0.000	0.000	0.000	0.000
156	A	169	GLY	0	-0.001	-0.009	48.902	0.001	0.001	0.000	0.000	0.000	0.000
157	A	170	ALA	0	-0.021	-0.003	50.498	0.002	0.002	0.000	0.000	0.000	0.000
158	A	171	ALA	0	-0.025	-0.009	53.188	0.001	0.001	0.000	0.000	0.000	0.000
159	A	172	ALA	0	-0.025	0.003	52.556	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	ASP	-1	-0.868	-0.943	54.548	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	174	HIS	0	0.047	0.017	54.189	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	175	ASN	0	-0.022	-0.013	53.037	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	TYR	0	0.022	-0.001	50.321	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	177	GLN	0	0.038	0.005	49.363	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.006	0.004	49.361	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.065	-0.043	46.526	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	ILE	0	0.050	0.043	45.229	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	181	LEU	0	0.009	0.015	44.813	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	182	ARG	1	0.901	0.951	44.434	0.045	0.045	0.000	0.000	0.000	0.000
170	A	183	ALA	0	-0.009	0.003	40.884	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	184	LEU	0	0.018	0.001	40.481	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.029	0.000	41.341	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	186	GLN	0	-0.091	-0.033	35.966	0.002	0.002	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.012	0.018	36.518	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	188	MET	0	-0.017	-0.010	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.052	-0.004	36.682	0.002	0.002	0.000	0.000	0.000	0.000
177	A	190	PHE	0	-0.010	-0.011	32.120	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	191	VAL	0	0.070	0.038	32.057	0.002	0.002	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.873	-0.947	29.638	-0.086	-0.086	0.000	0.000	0.000	0.000
180	A	193	GLY	0	0.006	-0.016	33.063	0.001	0.001	0.000	0.000	0.000	0.000
181	A	194	MET	0	-0.050	-0.015	36.041	0.004	0.004	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.009	-0.001	33.533	0.003	0.003	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.042	0.021	36.840	0.002	0.002	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.046	-0.042	37.930	0.002	0.002	0.000	0.000	0.000	0.000
185	A	198	VAL	0	-0.079	-0.038	40.154	0.003	0.003	0.000	0.000	0.000	0.000
186	A	199	ALA	0	-0.004	0.005	39.764	0.003	0.003	0.000	0.000	0.000	0.000
187	A	200	HIS	0	0.012	0.022	41.660	0.002	0.002	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.008	-0.009	43.543	0.001	0.001	0.000	0.000	0.000	0.000
189	A	202	ASP	-1	-0.886	-0.946	47.170	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	203	THR	0	-0.019	-0.034	44.398	0.000	0.000	0.000	0.000	0.000	0.000
191	A	204	ILE	0	0.003	0.006	45.621	0.001	0.001	0.000	0.000	0.000	0.000
192	A	205	GLN	0	0.033	0.022	48.847	0.002	0.002	0.000	0.000	0.000	0.000
193	A	206	TRP	0	-0.011	0.004	48.010	0.001	0.001	0.000	0.000	0.000	0.000
194	A	207	LEU	0	0.021	0.005	47.137	0.001	0.001	0.000	0.000	0.000	0.000
195	A	208	TYR	0	0.100	0.048	51.413	0.001	0.001	0.000	0.000	0.000	0.000
196	A	209	THR	0	-0.015	-0.005	54.513	0.001	0.001	0.000	0.000	0.000	0.000
197	A	210	LEU	0	-0.067	-0.038	51.404	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	CYS	0	-0.050	-0.028	54.912	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	ALA	0	-0.022	-0.002	57.349	0.001	0.001	0.000	0.000	0.000	0.000
200	A	213	SER	0	-0.037	-0.013	57.326	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	LEU	0	0.029	0.004	59.657	0.000	0.000	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.026	0.001	57.146	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.866	0.881	58.214	0.025	0.025	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.045	-0.015	52.405	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	VAL	0	0.021	0.017	53.335	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	219	VAL	0	0.052	0.050	53.787	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	220	LYS	1	0.898	0.957	52.733	0.031	0.031	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.096	-0.083	48.974	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	ALA	0	0.035	0.023	50.045	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.044	0.024	50.866	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.895	0.960	49.346	0.034	0.034	0.000	0.000	0.000	0.000
212	A	225	LEU	0	0.003	0.010	45.124	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	LEU	0	0.002	-0.003	46.878	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	227	LEU	0	-0.016	0.003	48.903	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	VAL	0	0.004	0.003	43.093	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	PHE	0	-0.036	-0.021	43.745	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.002	-0.008	45.261	0.000	0.000	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.929	-0.973	46.248	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	232	TYR	0	-0.054	-0.009	37.099	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	233	SER	0	0.008	-0.012	41.898	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	GLU	-1	-0.843	-0.906	43.925	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	235	ASN	0	-0.021	-0.025	43.450	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	ASN	0	-0.028	-0.034	42.938	0.000	0.000	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.028	0.032	46.619	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.041	0.017	49.062	0.000	0.000	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.065	-0.027	44.764	0.000	0.000	0.000	0.000	0.000	0.000
227	A	240	PHE	0	-0.002	-0.005	49.313	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	241	ILE	0	0.071	0.035	51.237	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	ARG	1	0.964	0.993	46.993	0.032	0.032	0.000	0.000	0.000	0.000
230	A	243	ALA	0	-0.007	-0.002	50.913	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	VAL	0	-0.012	-0.010	52.927	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	ASN	0	0.022	-0.001	56.265	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	SER	0	-0.040	-0.011	54.119	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	VAL	0	0.007	-0.003	55.250	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	ALA	0	-0.003	0.019	57.765	0.000	0.000	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.044	-0.013	59.204	0.001	0.001	0.000	0.000	0.000	0.000
237	A	250	THR	0	-0.037	-0.018	57.845	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	THR	0	-0.083	-0.063	60.290	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	GLY	0	-0.022	0.004	62.776	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	ALA	0	-0.039	-0.008	63.755	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	PRO	0	0.008	0.006	64.409	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	PRO	0	0.083	0.027	61.138	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	256	TRP	0	0.076	0.017	56.045	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	ALA	0	0.043	0.043	61.462	0.000	0.000	0.000	0.000	0.000	0.000
245	A	258	ASN	0	-0.068	-0.048	58.509	0.001	0.001	0.000	0.000	0.000	0.000
246	A	259	LEU	0	-0.004	-0.003	57.149	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	VAL	0	0.079	0.037	61.099	0.000	0.000	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.003	0.000	63.960	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	ILE	0	-0.080	-0.035	59.309	0.000	0.000	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.007	-0.020	62.509	0.000	0.000	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.955	-0.980	65.349	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	265	GLU	-1	-0.914	-0.955	66.682	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	266	LYS	1	0.950	0.974	67.264	0.020	0.020	0.000	0.000	0.000	0.000
254	A	267	ASN	0	-0.089	-0.051	66.511	0.000	0.000	0.000	0.000	0.000	0.000
255	A	268	GLY	0	-0.003	0.013	68.562	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	ALA	0	-0.014	-0.008	67.813	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.741	-0.861	62.027	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	271	PRO	0	0.065	0.027	63.068	0.000	0.000	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.792	-0.898	56.233	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	273	LEU	0	-0.008	-0.020	58.248	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.009	0.043	59.480	0.000	0.000	0.000	0.000	0.000	0.000
262	A	275	VAL	0	0.051	0.033	57.146	0.000	0.000	0.000	0.000	0.000	0.000
263	A	276	TYR	0	-0.077	-0.017	53.463	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	THR	0	0.016	-0.009	56.051	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	278	VAL	0	0.022	0.011	58.247	0.000	0.000	0.000	0.000	0.000	0.000
266	A	279	THR	0	-0.049	-0.037	53.796	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	LEU	0	-0.029	-0.028	52.103	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	ILE	0	0.003	0.014	54.851	0.000	0.000	0.000	0.000	0.000	0.000
269	A	282	ASN	0	0.021	-0.004	57.195	0.001	0.001	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.874	0.937	50.516	0.027	0.027	0.000	0.000	0.000	0.000
271	A	284	THR	0	-0.037	-0.023	52.760	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	285	LEU	0	0.011	-0.006	53.894	0.000	0.000	0.000	0.000	0.000	0.000
273	A	286	ALA	0	-0.068	-0.027	53.492	0.001	0.001	0.000	0.000	0.000	0.000
274	A	287	ALA	0	-0.028	-0.013	50.253	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	LEU	0	-0.065	-0.013	51.878	0.000	0.000	0.000	0.000	0.000	0.000
276	A	289	PRO	0	-0.013	0.008	52.363	0.001	0.001	0.000	0.000	0.000	0.000
277	A	290	ASP	-1	-0.848	-0.923	54.326	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	291	GLN	0	0.001	-0.010	57.815	0.000	0.000	0.000	0.000	0.000	0.000
279	A	292	ASP	-1	-0.905	-0.947	60.607	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	293	SER	0	-0.044	-0.035	56.975	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	294	PHE	0	-0.025	-0.023	58.994	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	295	TYR	0	0.002	-0.034	60.208	0.000	0.000	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.893	-0.915	60.681	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	297	VAL	0	-0.117	-0.058	58.163	0.000	0.000	0.000	0.000	0.000	0.000
285	A	298	THR	0	-0.022	-0.027	61.587	0.000	0.000	0.000	0.000	0.000	0.000
286	A	299	ASP	-1	-0.783	-0.887	64.298	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	300	ALA	0	-0.078	-0.036	63.803	0.000	0.000	0.000	0.000	0.000	0.000
288	A	301	LEU	0	-0.054	-0.046	61.797	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	GLU	-1	-0.933	-0.975	65.953	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	303	GLN	0	-0.063	-0.011	69.232	0.001	0.001	0.000	0.000	0.000	0.000
291	A	304	GLN	0	-0.125	-0.083	64.964	0.000	0.000	0.000	0.000	0.000	0.000
292	A	305	GLY	0	0.026	0.017	69.922	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	MET	0	-0.015	0.006	63.666	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	GLU	-1	-0.880	-0.939	68.867	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	308	ALA	0	0.049	0.011	71.291	0.000	0.000	0.000	0.000	0.000	0.000
296	A	309	LEU	0	-0.049	-0.033	67.690	0.000	0.000	0.000	0.000	0.000	0.000
297	A	310	VAL	0	0.010	0.004	67.064	0.000	0.000	0.000	0.000	0.000	0.000
298	A	311	GLN	0	0.086	0.049	69.653	0.000	0.000	0.000	0.000	0.000	0.000
299	A	312	ARG	1	0.906	0.974	71.032	0.016	0.016	0.000	0.000	0.000	0.000
300	A	313	HIS	1	0.814	0.909	68.651	0.017	0.017	0.000	0.000	0.000	0.000
301	A	314	LEU	0	0.053	0.073	68.303	0.000	0.000	0.000	0.000	0.000	0.000
302	A	315	GLY	0	-0.048	-0.023	71.736	0.000	0.000	0.000	0.000	0.000	0.000
303	A	316	THR	0	-0.035	-0.024	73.049	0.000	0.000	0.000	0.000	0.000	0.000
304	A	317	ALA	0	-0.003	-0.020	72.841	0.000	0.000	0.000	0.000	0.000	0.000
305	A	318	GLY	0	-0.048	-0.024	72.279	0.000	0.000	0.000	0.000	0.000	0.000
306	A	319	THR	0	-0.090	-0.080	67.683	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	320	ASP	-1	-0.848	-0.919	63.237	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	321	VAL	0	0.034	0.007	63.190	0.000	0.000	0.000	0.000	0.000	0.000
309	A	322	ASP	-1	-0.863	-0.937	59.651	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	323	LEU	0	-0.044	-0.021	61.379	0.000	0.000	0.000	0.000	0.000	0.000
311	A	324	ARG	1	0.904	0.958	63.247	0.015	0.015	0.000	0.000	0.000	0.000
312	A	325	THR	0	-0.031	-0.011	60.626	0.001	0.001	0.000	0.000	0.000	0.000
313	A	326	GLN	0	0.023	0.012	57.483	0.000	0.000	0.000	0.000	0.000	0.000
314	A	327	LEU	0	-0.001	0.004	61.416	0.000	0.000	0.000	0.000	0.000	0.000
315	A	328	VAL	0	0.016	0.013	64.759	0.000	0.000	0.000	0.000	0.000	0.000
316	A	329	LEU	0	-0.055	-0.023	58.459	0.000	0.000	0.000	0.000	0.000	0.000
317	A	330	TYR	0	0.044	0.020	61.828	0.000	0.000	0.000	0.000	0.000	0.000
318	A	331	GLU	-1	-0.936	-0.986	63.287	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	332	ASN	0	-0.098	-0.056	62.891	0.001	0.001	0.000	0.000	0.000	0.000
320	A	333	ALA	0	-0.006	-0.011	61.158	0.000	0.000	0.000	0.000	0.000	0.000
321	A	334	LEU	0	0.054	0.029	62.929	0.000	0.000	0.000	0.000	0.000	0.000
322	A	335	LYS	1	0.929	0.974	65.814	0.013	0.013	0.000	0.000	0.000	0.000
323	A	336	LEU	0	-0.091	-0.046	62.105	0.001	0.001	0.000	0.000	0.000	0.000
324	A	337	GLU	-1	-0.887	-0.921	61.364	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	338	ASP	-1	-0.900	-0.926	65.222	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	339	GLY	0	-0.120	-0.061	68.898	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)