FMO DATABASE

FMODB ID: J3VG9

Calculation Name: 3Q1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	357
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5732627.750481
FMO2-HF: Nuclear repulsion	5591555.540034
FMO2-HF: Total energy	-141072.210447
FMO2-MP2: Total energy	-141476.621786

3D Structure Molmil

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.
-27.134	-22.019	15.719	-8.936	-11.896	0.011

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 : 0.013 / 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	-0.027	0.016	1.955	-8.525	-8.378	8.208	-3.894	-4.461	0.032
4	A	42	ALA	0	0.009	-0.028	2.671	-6.100	-4.382	0.374	-0.689	-1.403	0.011
5	A	43	SER	0	-0.015	-0.007	2.354	-3.931	-3.237	2.073	-1.128	-1.638	-0.015
6	A	44	SER	0	0.049	0.022	4.503	-0.717	-0.489	-0.001	-0.013	-0.214	0.000
7	A	45	TRP	0	-0.011	-0.018	2.356	-4.790	-2.986	5.064	-3.061	-3.807	-0.016
8	A	46	ASP	-1	-0.924	-0.970	4.117	-4.620	-4.096	0.001	-0.151	-0.373	-0.001
9	A	47	GLU	-1	-0.953	-0.978	5.687	-1.745	-1.745	0.000	0.000	0.000	0.000
10	A	48	MET	0	-0.108	-0.020	6.753	0.254	0.254	0.000	0.000	0.000	0.000
11	A	49	SER	0	0.027	0.018	8.947	0.012	0.012	0.000	0.000	0.000	0.000
12	A	50	CYS	0	-0.048	-0.034	10.310	-0.092	-0.092	0.000	0.000	0.000	0.000
13	A	51	ALA	0	0.023	0.013	11.722	0.041	0.041	0.000	0.000	0.000	0.000
14	A	52	GLU	-1	-0.882	-0.954	10.370	-0.848	-0.848	0.000	0.000	0.000	0.000
15	A	53	LYS	1	0.908	0.958	5.489	2.491	2.491	0.000	0.000	0.000	0.000
16	A	54	LEU	0	0.018	0.013	8.538	0.213	0.213	0.000	0.000	0.000	0.000
17	A	55	LEU	0	0.044	0.016	11.437	0.129	0.129	0.000	0.000	0.000	0.000
18	A	56	LYS	1	0.918	0.972	7.220	0.117	0.117	0.000	0.000	0.000	0.000
19	A	57	VAL	0	0.000	0.017	8.129	0.221	0.221	0.000	0.000	0.000	0.000
20	A	58	LEU	0	-0.003	-0.010	9.810	0.110	0.110	0.000	0.000	0.000	0.000
21	A	59	SER	0	-0.087	-0.040	11.046	0.034	0.034	0.000	0.000	0.000	0.000
22	A	60	PHE	0	0.007	-0.005	6.733	0.004	0.004	0.000	0.000	0.000	0.000
23	A	61	GLY	0	0.049	0.031	12.073	0.019	0.019	0.000	0.000	0.000	0.000
24	A	62	LEU	0	-0.007	0.000	12.991	0.084	0.084	0.000	0.000	0.000	0.000
25	A	63	TRP	0	-0.047	-0.043	14.300	0.044	0.044	0.000	0.000	0.000	0.000
26	A	64	ASN	0	-0.019	0.014	11.833	0.119	0.119	0.000	0.000	0.000	0.000
27	A	65	PRO	0	0.002	-0.009	13.588	0.044	0.044	0.000	0.000	0.000	0.000
28	A	66	THR	0	-0.075	-0.046	10.088	0.096	0.096	0.000	0.000	0.000	0.000
29	A	67	TYR	0	0.005	0.016	8.379	0.180	0.180	0.000	0.000	0.000	0.000
30	A	68	SER	0	-0.003	-0.009	9.396	-0.286	-0.286	0.000	0.000	0.000	0.000
31	A	69	ARG	1	0.886	0.912	11.573	-0.407	-0.407	0.000	0.000	0.000	0.000
32	A	70	SER	0	-0.025	-0.005	10.811	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	71	GLU	-1	-0.733	-0.844	6.142	2.286	2.286	0.000	0.000	0.000	0.000
34	A	72	ARG	1	0.928	0.962	10.052	-0.587	-0.587	0.000	0.000	0.000	0.000
35	A	73	GLN	0	-0.032	-0.011	13.109	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	74	SER	0	0.002	-0.004	10.026	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	75	PHE	0	0.003	-0.022	6.326	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	76	GLN	0	0.015	0.003	11.824	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.875	-0.927	14.377	-0.111	-0.111	0.000	0.000	0.000	0.000
40	A	78	LEU	0	-0.045	-0.014	9.760	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	79	LEU	0	0.012	-0.003	14.340	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	80	THR	0	-0.080	-0.038	16.623	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	81	VAL	0	0.007	0.011	17.476	0.003	0.003	0.000	0.000	0.000	0.000
44	A	82	LEU	0	-0.043	-0.010	18.069	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	83	GLU	-1	-0.762	-0.867	20.818	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	84	PRO	0	-0.014	0.013	24.589	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	85	VAL	0	-0.033	-0.032	26.976	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	86	TYR	0	0.010	-0.002	29.478	0.005	0.005	0.000	0.000	0.000	0.000
49	A	87	PRO	0	-0.042	-0.001	31.449	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	88	LEU	0	0.022	-0.005	31.548	0.001	0.001	0.000	0.000	0.000	0.000
51	A	89	PRO	0	-0.001	-0.016	34.121	0.005	0.005	0.000	0.000	0.000	0.000
52	A	90	ASN	0	-0.071	-0.028	34.177	0.002	0.002	0.000	0.000	0.000	0.000
53	A	91	GLU	-1	-0.760	-0.866	30.269	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	92	LEU	0	-0.033	-0.010	29.453	0.004	0.004	0.000	0.000	0.000	0.000
55	A	93	GLY	0	-0.028	-0.026	28.863	0.005	0.005	0.000	0.000	0.000	0.000
56	A	94	ARG	1	0.837	0.914	26.789	0.101	0.101	0.000	0.000	0.000	0.000
57	A	95	VAL	0	0.001	0.007	21.923	0.006	0.006	0.000	0.000	0.000	0.000
58	A	96	SER	0	-0.041	-0.016	23.090	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	97	ALA	0	0.064	0.035	18.616	0.013	0.013	0.000	0.000	0.000	0.000
60	A	98	ARG	1	0.765	0.858	20.027	0.137	0.137	0.000	0.000	0.000	0.000
61	A	99	PHE	0	0.031	0.014	15.489	0.012	0.012	0.000	0.000	0.000	0.000
62	A	100	SER	0	0.008	0.000	17.026	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	101	ASP	-1	-0.739	-0.855	13.918	-0.643	-0.643	0.000	0.000	0.000	0.000
64	A	102	GLY	0	-0.015	-0.007	17.076	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	103	SER	0	-0.062	-0.033	15.373	0.018	0.018	0.000	0.000	0.000	0.000
66	A	104	SER	0	-0.020	-0.036	17.638	0.040	0.040	0.000	0.000	0.000	0.000
67	A	105	LEU	0	-0.027	-0.003	15.275	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.919	0.967	19.425	0.203	0.203	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.015	0.010	18.430	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	108	SER	0	0.000	0.012	22.756	0.009	0.009	0.000	0.000	0.000	0.000
71	A	109	VAL	0	0.045	0.022	24.655	0.001	0.001	0.000	0.000	0.000	0.000
72	A	110	THR	0	0.062	0.026	27.111	0.004	0.004	0.000	0.000	0.000	0.000
73	A	111	ASN	0	0.049	0.005	30.316	0.005	0.005	0.000	0.000	0.000	0.000
74	A	112	SER	0	-0.073	-0.028	30.817	0.003	0.003	0.000	0.000	0.000	0.000
75	A	113	GLU	-1	-0.839	-0.920	27.367	0.015	0.015	0.000	0.000	0.000	0.000
76	A	114	SER	0	-0.041	0.001	26.483	0.003	0.003	0.000	0.000	0.000	0.000
77	A	115	ILE	0	0.020	0.002	21.353	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	116	GLU	-1	-0.933	-0.957	22.613	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	117	ALA	0	0.004	-0.006	18.846	0.002	0.002	0.000	0.000	0.000	0.000
80	A	118	GLU	-1	-0.952	-0.974	20.872	-0.212	-0.212	0.000	0.000	0.000	0.000
81	A	119	ILE	0	0.009	-0.013	14.908	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	120	ARG	1	0.893	0.961	18.550	0.285	0.285	0.000	0.000	0.000	0.000
83	A	121	THR	0	0.053	-0.009	15.647	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	122	PRO	0	0.026	0.006	16.251	0.048	0.048	0.000	0.000	0.000	0.000
85	A	123	ASP	-1	-0.908	-0.908	19.253	-0.422	-0.422	0.000	0.000	0.000	0.000
86	A	124	ASN	0	-0.090	-0.076	21.246	0.033	0.033	0.000	0.000	0.000	0.000
87	A	125	GLU	-1	-0.918	-0.932	20.557	-0.269	-0.269	0.000	0.000	0.000	0.000
88	A	126	LYS	1	0.891	0.926	20.975	0.220	0.220	0.000	0.000	0.000	0.000
89	A	127	ILE	0	0.013	0.018	18.506	0.010	0.010	0.000	0.000	0.000	0.000
90	A	128	THR	0	-0.001	0.011	20.777	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	129	VAL	0	-0.038	-0.020	17.042	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	130	LEU	0	0.029	0.013	20.293	0.011	0.011	0.000	0.000	0.000	0.000
93	A	131	LEU	0	-0.034	-0.020	17.004	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	132	GLU	-1	-0.890	-0.942	18.310	0.044	0.044	0.000	0.000	0.000	0.000
95	A	133	SER	0	-0.002	0.007	18.682	0.022	0.022	0.000	0.000	0.000	0.000
96	A	134	ASN	0	-0.022	-0.009	18.455	0.016	0.016	0.000	0.000	0.000	0.000
97	A	135	GLU	-1	-0.917	-0.972	21.353	0.128	0.128	0.000	0.000	0.000	0.000
98	A	136	GLN	0	-0.043	-0.020	18.154	0.003	0.003	0.000	0.000	0.000	0.000
99	A	137	ASN	0	-0.007	-0.007	15.904	0.018	0.018	0.000	0.000	0.000	0.000
100	A	138	ARG	1	0.885	0.950	17.489	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	139	LEU	0	0.057	0.028	16.046	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	140	LEU	0	0.017	0.001	18.768	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	141	GLN	0	0.009	-0.011	22.024	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	142	SER	0	-0.064	-0.031	17.985	0.008	0.008	0.000	0.000	0.000	0.000
105	A	143	LEU	0	0.025	0.014	19.050	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	144	PRO	0	-0.014	0.010	21.901	0.013	0.013	0.000	0.000	0.000	0.000
107	A	145	ILE	0	-0.020	-0.006	24.915	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.747	-0.877	27.361	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	147	ARG	1	0.835	0.893	26.997	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	148	HIS	0	0.014	0.006	31.317	0.004	0.004	0.000	0.000	0.000	0.000
111	A	149	MET	0	-0.055	-0.028	30.467	0.002	0.002	0.000	0.000	0.000	0.000
112	A	150	PRO	0	-0.007	0.003	34.840	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	151	TYR	0	0.009	0.003	34.854	0.001	0.001	0.000	0.000	0.000	0.000
114	A	152	ILE	0	0.024	0.011	33.000	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	GLN	0	0.019	0.013	27.277	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	154	VAL	0	-0.001	-0.001	28.325	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	155	HIS	0	-0.058	-0.046	24.007	0.020	0.020	0.000	0.000	0.000	0.000
118	A	156	ARG	1	0.895	0.939	22.528	-0.154	-0.154	0.000	0.000	0.000	0.000
119	A	157	ALA	0	0.041	0.023	22.221	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	158	LEU	0	0.024	0.024	15.960	0.025	0.025	0.000	0.000	0.000	0.000
121	A	159	SER	0	-0.042	-0.062	16.639	0.021	0.021	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.847	-0.908	19.590	0.243	0.243	0.000	0.000	0.000	0.000
123	A	161	MET	0	-0.026	-0.012	22.853	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	162	ASP	-1	-0.983	-0.968	25.560	0.106	0.106	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.099	0.022	29.111	0.002	0.002	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.039	-0.003	31.684	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	165	ASP	-1	-0.839	-0.897	31.229	0.050	0.050	0.000	0.000	0.000	0.000
128	A	166	THR	0	0.030	-0.003	32.374	0.002	0.002	0.000	0.000	0.000	0.000
129	A	167	THR	0	-0.019	-0.005	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	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	169	MET	0	0.014	0.017	27.907	0.001	0.001	0.000	0.000	0.000	0.000
132	A	170	ARG	1	0.951	0.960	29.408	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	171	ASN	0	0.000	-0.001	24.353	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.013	0.007	24.549	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	LEU	0	0.023	0.008	25.590	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	174	GLY	0	-0.031	-0.011	24.765	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	175	PHE	0	-0.021	-0.007	18.342	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.028	-0.020	22.707	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	177	SER	0	-0.017	-0.017	25.255	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	178	LYS	1	0.804	0.904	20.940	0.049	0.049	0.000	0.000	0.000	0.000
141	A	179	LEU	0	-0.027	0.007	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	-0.059	-0.024	26.182	0.008	0.008	0.000	0.000	0.000	0.000
144	A	182	THR	0	0.010	0.004	29.880	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	183	LEU	0	-0.021	-0.016	32.994	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	ILE	0	-0.024	-0.016	35.944	0.004	0.004	0.000	0.000	0.000	0.000
147	A	185	PRO	0	-0.032	0.003	39.122	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	186	HIS	0	0.045	0.016	42.545	0.004	0.004	0.000	0.000	0.000	0.000
149	A	187	ASN	0	-0.003	-0.006	45.239	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	188	ALA	0	0.056	0.007	48.977	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	GLN	0	-0.053	-0.033	51.462	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	THR	0	0.015	0.001	46.382	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	ASP	-1	-0.849	-0.915	46.353	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	192	PRO	0	-0.029	-0.006	43.178	0.000	0.000	0.000	0.000	0.000	0.000
155	A	193	LEU	0	-0.036	-0.025	45.177	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	194	SER	0	-0.009	0.012	48.560	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	GLY	0	-0.022	-0.014	51.690	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	PRO	0	-0.035	-0.027	54.463	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.021	-0.020	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	198	PRO	0	0.052	0.056	50.158	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	PHE	0	0.046	-0.013	43.949	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	SER	0	-0.021	-0.008	48.898	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	201	SER	0	-0.048	-0.035	47.044	0.000	0.000	0.000	0.000	0.000	0.000
164	A	202	ILE	0	-0.007	0.026	43.522	0.000	0.000	0.000	0.000	0.000	0.000
165	A	203	PHE	0	0.050	0.001	45.664	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	204	MET	0	0.050	0.055	47.017	0.001	0.001	0.000	0.000	0.000	0.000
167	A	205	ASP	-1	-0.733	-0.853	43.367	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	206	THR	0	0.000	-0.012	41.707	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	207	CYS	0	-0.073	-0.027	42.440	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	208	ARG	1	0.841	0.899	43.782	0.001	0.001	0.000	0.000	0.000	0.000
171	A	209	GLY	0	0.029	0.025	39.837	0.002	0.002	0.000	0.000	0.000	0.000
172	A	210	LEU	0	-0.015	-0.004	37.678	0.000	0.000	0.000	0.000	0.000	0.000
173	A	211	GLY	0	-0.050	-0.030	37.382	0.002	0.002	0.000	0.000	0.000	0.000
174	A	212	ASN	0	-0.110	-0.059	36.222	0.004	0.004	0.000	0.000	0.000	0.000
175	A	213	ALA	0	0.002	0.021	34.100	0.004	0.004	0.000	0.000	0.000	0.000
176	A	214	LYS	1	0.905	0.987	25.747	0.056	0.056	0.000	0.000	0.000	0.000
177	A	215	LEU	0	0.025	0.004	30.720	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	0.037	0.016	29.481	0.005	0.005	0.000	0.000	0.000	0.000
180	A	218	ASN	0	0.045	0.016	29.174	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	219	GLY	0	-0.018	-0.008	25.426	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	220	VAL	0	-0.066	-0.014	25.250	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.879	-0.953	26.331	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	222	ILE	0	0.008	0.002	28.209	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	223	PRO	0	0.066	0.041	30.194	0.009	0.009	0.000	0.000	0.000	0.000
186	A	224	ALA	0	0.047	0.019	32.209	0.001	0.001	0.000	0.000	0.000	0.000
187	A	225	ASN	0	0.007	-0.023	35.152	0.001	0.001	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.069	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	33.238	0.005	0.005	0.000	0.000	0.000	0.000
190	A	228	MET	0	-0.041	-0.012	37.667	0.003	0.003	0.000	0.000	0.000	0.000
191	A	229	LEU	0	0.009	0.015	39.236	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	LEU	0	0.022	0.016	37.740	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	ARG	1	0.927	0.954	41.065	0.019	0.019	0.000	0.000	0.000	0.000
194	A	232	ASP	-1	-0.970	-0.994	43.278	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	233	ALA	0	0.041	0.036	43.589	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	LEU	0	-0.059	-0.032	42.071	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	GLY	0	-0.016	-0.006	46.204	0.001	0.001	0.000	0.000	0.000	0.000
198	A	236	LEU	0	-0.085	-0.041	45.283	0.002	0.002	0.000	0.000	0.000	0.000
199	A	237	LYS	1	0.971	0.984	47.597	0.017	0.017	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.858	-0.927	50.074	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	239	THR	0	0.011	-0.031	48.603	0.000	0.000	0.000	0.000	0.000	0.000
202	A	240	HIS	0	-0.075	-0.028	50.495	0.000	0.000	0.000	0.000	0.000	0.000
203	A	241	SER	0	-0.069	-0.017	50.861	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	242	SER	0	-0.030	-0.019	50.805	0.000	0.000	0.000	0.000	0.000	0.000
205	A	243	PRO	0	0.053	0.028	48.165	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	SER	0	0.007	0.015	50.591	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	0.013	-0.002	51.862	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	247	VAL	0	0.028	0.037	46.778	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	248	ILE	0	-0.048	-0.015	48.372	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	249	ASP	-1	-0.850	-0.938	49.789	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	250	HIS	0	-0.036	-0.027	48.896	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	251	GLY	0	0.037	0.045	45.133	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	252	ILE	0	-0.027	-0.013	41.878	0.003	0.003	0.000	0.000	0.000	0.000
215	A	253	SER	0	-0.004	0.008	44.822	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.955	0.950	41.368	0.067	0.067	0.000	0.000	0.000	0.000
217	A	255	HIS	0	-0.029	-0.004	43.309	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	256	ASP	-1	-0.791	-0.916	43.632	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	257	ALA	0	-0.004	-0.004	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	258	GLU	-1	-0.961	-0.986	38.907	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	259	GLN	0	-0.059	-0.034	38.788	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	260	ILE	0	0.019	0.016	36.415	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ALA	0	0.016	0.012	34.715	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	262	ARG	1	0.859	0.934	33.927	0.060	0.060	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.930	-0.961	34.604	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	264	SER	0	-0.043	-0.021	31.307	0.004	0.004	0.000	0.000	0.000	0.000
227	A	265	SER	0	-0.028	-0.026	26.594	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	266	GLY	0	0.031	0.004	26.135	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	267	SER	0	-0.029	-0.022	26.004	0.010	0.010	0.000	0.000	0.000	0.000
230	A	268	ASP	-1	-0.847	-0.938	27.789	-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	0.027	0.035	24.241	0.005	0.005	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.920	0.976	29.343	0.119	0.119	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	29.772	-0.133	-0.133	0.000	0.000	0.000	0.000
236	A	274	VAL	0	-0.003	0.009	31.744	0.007	0.007	0.000	0.000	0.000	0.000
237	A	275	VAL	0	-0.007	-0.015	34.361	0.007	0.007	0.000	0.000	0.000	0.000
238	A	276	GLU	-1	-0.849	-0.927	36.787	-0.073	-0.073	0.000	0.000	0.000	0.000
239	A	277	PHE	0	-0.001	0.003	35.506	0.005	0.005	0.000	0.000	0.000	0.000
240	A	278	LEU	0	-0.005	-0.026	37.355	0.006	0.006	0.000	0.000	0.000	0.000
241	A	279	CYS	0	-0.122	-0.032	39.712	0.005	0.005	0.000	0.000	0.000	0.000
242	A	280	HIS	0	0.022	0.012	40.587	0.001	0.001	0.000	0.000	0.000	0.000
243	A	281	PRO	0	-0.035	-0.016	43.472	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.794	-0.901	42.245	-0.046	-0.046	0.000	0.000	0.000	0.000
245	A	283	ALA	0	0.019	0.030	39.622	0.001	0.001	0.000	0.000	0.000	0.000
246	A	284	ALA	0	0.003	-0.008	40.525	0.002	0.002	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.034	-0.054	42.980	0.003	0.003	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.017	0.025	38.064	0.003	0.003	0.000	0.000	0.000	0.000
249	A	287	ILE	0	-0.006	-0.005	37.431	0.003	0.003	0.000	0.000	0.000	0.000
250	A	288	CYS	0	-0.030	-0.014	39.393	0.004	0.004	0.000	0.000	0.000	0.000
251	A	289	SER	0	0.024	0.003	41.415	0.003	0.003	0.000	0.000	0.000	0.000
252	A	290	ALA	0	0.029	0.022	36.729	0.003	0.003	0.000	0.000	0.000	0.000
253	A	291	PHE	0	-0.018	-0.005	37.250	0.003	0.003	0.000	0.000	0.000	0.000
254	A	292	TYR	0	-0.014	0.008	40.294	0.003	0.003	0.000	0.000	0.000	0.000
255	A	293	GLN	0	-0.071	-0.057	41.641	0.003	0.003	0.000	0.000	0.000	0.000
256	A	294	SER	0	-0.010	-0.005	42.854	0.003	0.003	0.000	0.000	0.000	0.000
257	A	295	PHE	0	0.025	0.010	38.997	0.001	0.001	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.018	-0.008	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.028	0.024	40.822	0.003	0.003	0.000	0.000	0.000	0.000
260	A	298	PRO	0	0.018	0.004	41.221	0.003	0.003	0.000	0.000	0.000	0.000
261	A	299	ALA	0	0.052	0.036	38.246	0.002	0.002	0.000	0.000	0.000	0.000
262	A	300	LEU	0	-0.003	0.010	40.165	0.004	0.004	0.000	0.000	0.000	0.000
263	A	301	THR	0	-0.100	-0.054	42.580	0.002	0.002	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.014	-0.003	39.715	0.001	0.001	0.000	0.000	0.000	0.000
265	A	303	THR	0	-0.030	-0.034	37.922	0.003	0.003	0.000	0.000	0.000	0.000
266	A	304	HIS	0	0.028	0.016	41.214	0.003	0.003	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.914	-0.951	43.799	0.035	0.035	0.000	0.000	0.000	0.000
268	A	306	ARG	1	0.782	0.852	36.245	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	307	ILE	0	0.024	0.018	38.957	0.003	0.003	0.000	0.000	0.000	0.000
270	A	308	SER	0	-0.006	-0.004	40.910	0.001	0.001	0.000	0.000	0.000	0.000
271	A	309	LYS	1	0.982	0.992	42.120	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	310	ALA	0	-0.006	-0.008	38.424	0.003	0.003	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.021	-0.027	40.237	0.001	0.001	0.000	0.000	0.000	0.000
274	A	312	GLU	-1	-0.953	-0.983	42.523	0.039	0.039	0.000	0.000	0.000	0.000
275	A	313	TYR	0	-0.035	-0.020	37.236	0.001	0.001	0.000	0.000	0.000	0.000
276	A	314	ASN	0	0.039	-0.006	37.946	0.007	0.007	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.072	-0.005	41.370	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	GLU	-1	-0.752	-0.836	43.545	0.057	0.057	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.698	0.804	41.683	-0.062	-0.062	0.000	0.000	0.000	0.000
280	A	318	SER	0	-0.017	-0.014	38.078	0.006	0.006	0.000	0.000	0.000	0.000
281	A	319	LEU	0	-0.059	-0.028	38.497	0.001	0.001	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.835	-0.916	39.961	0.037	0.037	0.000	0.000	0.000	0.000
283	A	321	THR	0	-0.039	-0.026	39.148	0.004	0.004	0.000	0.000	0.000	0.000
284	A	322	PRO	0	-0.022	-0.007	35.534	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.035	-0.001	38.326	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	324	ALA	0	-0.004	-0.011	36.846	0.002	0.002	0.000	0.000	0.000	0.000
287	A	325	CYS	0	-0.020	0.012	32.522	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	326	ILE	0	0.046	0.009	34.114	0.000	0.000	0.000	0.000	0.000	0.000
289	A	327	ASN	0	-0.033	-0.017	26.708	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	328	ILE	0	0.023	0.015	31.118	0.001	0.001	0.000	0.000	0.000	0.000
291	A	329	SER	0	-0.045	-0.048	27.220	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	330	ILE	0	-0.027	-0.008	30.300	0.004	0.004	0.000	0.000	0.000	0.000
293	A	331	SER	0	0.018	0.001	29.356	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	332	GLN	0	-0.029	-0.013	31.771	0.006	0.006	0.000	0.000	0.000	0.000
295	A	333	SER	0	-0.022	-0.007	31.955	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	334	SER	0	0.012	-0.010	32.140	0.000	0.000	0.000	0.000	0.000	0.000
297	A	335	ASP	-1	-0.940	-0.960	33.895	-0.092	-0.092	0.000	0.000	0.000	0.000
298	A	336	GLY	0	-0.032	-0.012	36.187	0.006	0.006	0.000	0.000	0.000	0.000
299	A	337	ASN	0	-0.024	-0.006	35.866	0.001	0.001	0.000	0.000	0.000	0.000
300	A	338	ILE	0	0.046	0.029	35.401	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	339	TYR	0	-0.016	-0.016	31.962	0.006	0.006	0.000	0.000	0.000	0.000
302	A	340	VAL	0	0.028	0.014	33.650	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	341	THR	0	-0.031	-0.019	29.825	0.002	0.002	0.000	0.000	0.000	0.000
304	A	342	SER	0	-0.044	-0.034	31.976	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	343	HIS	0	0.067	0.033	28.835	0.006	0.006	0.000	0.000	0.000	0.000
306	A	344	THR	0	-0.022	-0.011	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	345	GLY	0	-0.010	0.004	32.406	0.003	0.003	0.000	0.000	0.000	0.000
308	A	346	VAL	0	0.003	-0.004	33.334	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	347	LEU	0	0.023	0.011	33.269	0.004	0.004	0.000	0.000	0.000	0.000
310	A	348	ILE	0	-0.016	-0.011	34.277	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	349	MET	0	-0.026	0.014	35.439	0.006	0.006	0.000	0.000	0.000	0.000
312	A	350	ALA	0	0.045	0.017	34.140	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	351	PRO	0	-0.037	-0.032	35.503	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	352	GLU	-1	-0.919	-0.955	38.147	0.060	0.060	0.000	0.000	0.000	0.000
315	A	353	ASP	-1	-0.927	-0.960	37.058	0.073	0.073	0.000	0.000	0.000	0.000
316	A	354	ARG	1	0.756	0.893	29.657	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	355	PRO	0	0.037	0.008	36.208	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	356	ASN	0	-0.031	-0.023	36.729	0.002	0.002	0.000	0.000	0.000	0.000
319	A	357	GLU	-1	-0.852	-0.908	31.172	0.124	0.124	0.000	0.000	0.000	0.000
320	A	358	MET	0	-0.022	0.016	33.695	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	359	GLY	0	-0.017	-0.024	31.039	0.009	0.009	0.000	0.000	0.000	0.000
322	A	360	MET	0	-0.056	-0.007	29.727	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	361	LEU	0	0.004	0.010	31.152	0.003	0.003	0.000	0.000	0.000	0.000
324	A	362	THR	0	-0.012	-0.004	29.190	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	363	ASN	0	0.007	-0.004	31.988	0.002	0.002	0.000	0.000	0.000	0.000
326	A	364	ARG	1	0.805	0.885	26.470	0.004	0.004	0.000	0.000	0.000	0.000
327	A	365	THR	0	-0.006	-0.001	33.294	0.002	0.002	0.000	0.000	0.000	0.000
328	A	366	SER	0	-0.007	-0.004	33.019	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	367	TYR	0	-0.016	-0.038	35.336	0.003	0.003	0.000	0.000	0.000	0.000
330	A	368	GLU	-1	-0.869	-0.936	37.109	-0.052	-0.052	0.000	0.000	0.000	0.000
331	A	369	VAL	0	-0.045	-0.025	38.687	0.005	0.005	0.000	0.000	0.000	0.000
332	A	370	PRO	0	0.003	0.007	41.015	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	371	GLN	0	0.029	0.001	41.613	0.000	0.000	0.000	0.000	0.000	0.000
334	A	372	GLY	0	-0.050	-0.036	44.699	0.002	0.002	0.000	0.000	0.000	0.000
335	A	373	VAL	0	-0.043	-0.001	45.422	0.003	0.003	0.000	0.000	0.000	0.000
336	A	374	LYS	1	0.916	0.992	46.156	0.034	0.034	0.000	0.000	0.000	0.000
337	A	375	CYS	0	-0.006	0.012	46.137	0.002	0.002	0.000	0.000	0.000	0.000
338	A	376	THR	0	-0.004	-0.015	47.911	0.002	0.002	0.000	0.000	0.000	0.000
339	A	377	ILE	0	0.063	0.021	49.896	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	378	ASP	-1	-0.872	-0.939	50.938	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	379	GLU	-1	-0.905	-0.953	49.509	-0.028	-0.028	0.000	0.000	0.000	0.000
342	A	380	MET	0	-0.049	-0.022	45.359	0.000	0.000	0.000	0.000	0.000	0.000
343	A	381	VAL	0	0.004	0.005	47.527	0.000	0.000	0.000	0.000	0.000	0.000
344	A	382	ARG	1	0.841	0.934	49.974	0.027	0.027	0.000	0.000	0.000	0.000
345	A	383	ALA	0	-0.051	-0.029	47.098	0.000	0.000	0.000	0.000	0.000	0.000
346	A	384	LEU	0	-0.032	0.003	42.463	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	385	GLN	0	-0.012	-0.012	42.992	0.002	0.002	0.000	0.000	0.000	0.000
348	A	386	PRO	0	-0.019	0.001	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	ARG	1	0.842	0.941	32.613	0.028	0.028	0.000	0.000	0.000	0.000
350	A	388	TYR	0	0.061	0.013	37.357	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	389	ALA	0	-0.006	0.005	33.347	0.002	0.002	0.000	0.000	0.000	0.000
352	A	390	ALA	0	0.029	0.018	33.243	0.000	0.000	0.000	0.000	0.000	0.000
353	A	391	SER	0	0.000	0.008	28.348	0.002	0.002	0.000	0.000	0.000	0.000
354	A	392	GLU	-1	-0.762	-0.828	30.559	0.054	0.054	0.000	0.000	0.000	0.000
355	A	393	THR	0	0.001	0.002	25.188	0.007	0.007	0.000	0.000	0.000	0.000
356	A	394	TYR	0	-0.017	-0.025	27.420	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	395	LEU	0	0.052	0.028	24.851	0.013	0.013	0.000	0.000	0.000	0.000

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