FMO DATABASE

FMODB ID: 49QZN

Calculation Name: 1FP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FP3

Chain ID: A

ChEMBL ID:

UniProt ID: P17560

Base Structure: X-ray

Registration Date: 2023-06-22

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7729386.710498
FMO2-HF: Nuclear repulsion	7563430.18872
FMO2-HF: Total energy	-165956.521779
FMO2-MP2: Total energy	-166430.580004

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:1:MET)

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

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.
0.798	4.483	0.156	-1.114	-2.727	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.013

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].
3	A	3	LYS	1	0.849	0.919	2.935	0.145	2.121	0.096	-0.773	-1.300
4	A	4	GLU	-1	-0.816	-0.893	2.963	-2.331	-1.286	0.059	-0.202	-0.901
5	A	5	ARG	1	0.936	0.947	3.698	0.704	1.103	-0.001	-0.101	-0.297
6	A	6	GLU	-1	-0.847	-0.915	5.446	-0.517	-0.517	0.000	0.000	0.000
7	A	7	THR	0	-0.093	-0.052	7.531	0.415	0.415	0.000	0.000	0.000
8	A	8	LEU	0	0.003	0.004	6.520	0.262	0.262	0.000	0.000	0.000
9	A	9	GLN	0	0.041	0.030	9.538	0.209	0.209	0.000	0.000	0.000
10	A	10	ALA	0	0.008	0.013	11.494	0.101	0.101	0.000	0.000	0.000
11	A	11	TRP	0	0.002	-0.010	13.107	0.104	0.104	0.000	0.000	0.000
12	A	12	LYS	1	0.829	0.908	13.767	0.219	0.219	0.000	0.000	0.000
13	A	13	GLU	-1	-0.935	-0.964	15.402	-0.163	-0.163	0.000	0.000	0.000
14	A	14	ARG	1	0.869	0.944	15.901	0.369	0.369	0.000	0.000	0.000
15	A	15	VAL	0	-0.012	-0.020	17.940	0.028	0.028	0.000	0.000	0.000
16	A	16	GLY	0	0.046	0.039	19.592	0.022	0.022	0.000	0.000	0.000
17	A	17	GLN	0	0.023	0.006	21.307	0.017	0.017	0.000	0.000	0.000
18	A	18	GLU	-1	-0.854	-0.917	23.012	-0.120	-0.120	0.000	0.000	0.000
19	A	19	LEU	0	-0.023	-0.003	24.139	0.013	0.013	0.000	0.000	0.000
20	A	20	ASP	-1	-0.796	-0.891	25.724	-0.087	-0.087	0.000	0.000	0.000
21	A	21	ARG	1	0.848	0.958	27.474	0.111	0.111	0.000	0.000	0.000
22	A	22	VAL	0	-0.060	-0.046	28.016	0.007	0.007	0.000	0.000	0.000
23	A	23	MET	0	-0.013	-0.005	29.297	0.007	0.007	0.000	0.000	0.000
24	A	24	ALA	0	-0.002	0.008	31.650	0.006	0.006	0.000	0.000	0.000
25	A	25	PHE	0	0.001	0.012	33.491	0.005	0.005	0.000	0.000	0.000
26	A	26	TRP	0	0.006	-0.042	33.197	0.007	0.007	0.000	0.000	0.000
27	A	27	LEU	0	-0.019	0.006	34.683	0.005	0.005	0.000	0.000	0.000
28	A	28	GLU	-1	-0.926	-0.951	37.482	-0.053	-0.053	0.000	0.000	0.000
29	A	29	HIS	0	-0.032	-0.004	38.552	0.005	0.005	0.000	0.000	0.000
30	A	30	SER	0	-0.054	-0.032	39.353	0.003	0.003	0.000	0.000	0.000
31	A	31	HIS	0	0.059	0.053	39.573	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.691	-0.823	43.500	-0.028	-0.028	0.000	0.000	0.000
33	A	33	ARG	1	0.842	0.893	46.140	0.032	0.032	0.000	0.000	0.000
34	A	34	GLU	-1	-0.853	-0.898	48.485	-0.028	-0.028	0.000	0.000	0.000
35	A	35	HIS	0	-0.034	-0.025	50.649	0.002	0.002	0.000	0.000	0.000
36	A	36	GLY	0	0.021	0.033	47.590	0.001	0.001	0.000	0.000	0.000
37	A	37	GLY	0	0.006	0.003	44.674	0.000	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.011	-0.035	39.965	0.000	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.004	0.005	43.509	0.001	0.001	0.000	0.000	0.000
40	A	40	THR	0	0.024	-0.013	40.210	-0.001	-0.001	0.000	0.000	0.000
41	A	41	CYS	0	-0.123	-0.036	41.445	-0.003	-0.003	0.000	0.000	0.000
42	A	42	LEU	0	0.017	0.024	39.295	0.002	0.002	0.000	0.000	0.000
43	A	43	GLY	0	0.068	0.002	41.376	-0.002	-0.002	0.000	0.000	0.000
44	A	44	ARG	1	0.822	0.881	36.444	0.069	0.069	0.000	0.000	0.000
45	A	45	ASP	-1	-0.811	-0.915	38.842	-0.053	-0.053	0.000	0.000	0.000
46	A	46	GLY	0	0.026	0.017	40.655	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.789	0.896	41.198	0.049	0.049	0.000	0.000	0.000
48	A	48	VAL	0	0.006	0.012	44.788	-0.001	-0.001	0.000	0.000	0.000
49	A	49	TYR	0	-0.073	-0.058	43.037	0.002	0.002	0.000	0.000	0.000
50	A	50	ASP	-1	-0.808	-0.927	47.971	-0.031	-0.031	0.000	0.000	0.000
51	A	51	ASP	-1	-0.874	-0.931	47.994	-0.029	-0.029	0.000	0.000	0.000
52	A	52	LEU	0	-0.034	-0.004	48.970	0.001	0.001	0.000	0.000	0.000
53	A	53	LYS	1	0.750	0.879	46.451	0.027	0.027	0.000	0.000	0.000
54	A	54	TYR	0	0.005	-0.007	43.654	0.002	0.002	0.000	0.000	0.000
55	A	55	VAL	0	0.047	0.009	43.599	-0.002	-0.002	0.000	0.000	0.000
56	A	56	TRP	0	0.003	-0.004	39.948	-0.002	-0.002	0.000	0.000	0.000
57	A	57	LEU	0	-0.018	-0.018	37.980	-0.001	-0.001	0.000	0.000	0.000
58	A	58	GLN	0	-0.011	0.033	39.264	-0.001	-0.001	0.000	0.000	0.000
59	A	59	GLY	0	0.051	0.023	40.178	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.858	0.928	35.567	0.045	0.045	0.000	0.000	0.000
61	A	61	GLN	0	0.000	-0.001	35.382	-0.003	-0.003	0.000	0.000	0.000
62	A	62	VAL	0	0.007	0.008	36.310	-0.001	-0.001	0.000	0.000	0.000
63	A	63	TRP	0	-0.013	-0.024	28.953	-0.003	-0.003	0.000	0.000	0.000
64	A	64	MET	0	-0.042	-0.002	28.593	-0.002	-0.002	0.000	0.000	0.000
65	A	65	TYR	0	-0.038	-0.043	31.866	-0.004	-0.004	0.000	0.000	0.000
66	A	66	CYS	0	-0.029	0.000	33.354	0.001	0.001	0.000	0.000	0.000
67	A	67	ARG	1	0.802	0.858	27.041	0.041	0.041	0.000	0.000	0.000
68	A	68	LEU	0	-0.020	-0.031	27.408	-0.001	-0.001	0.000	0.000	0.000
69	A	69	TYR	0	-0.047	-0.011	29.199	0.000	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.769	0.860	30.157	0.028	0.028	0.000	0.000	0.000
71	A	71	LYS	1	0.817	0.911	24.057	0.052	0.052	0.000	0.000	0.000
72	A	72	LEU	0	-0.036	-0.016	23.485	-0.003	-0.003	0.000	0.000	0.000
73	A	73	GLU	-1	-0.845	-0.909	26.135	-0.029	-0.029	0.000	0.000	0.000
74	A	74	ARG	1	0.756	0.854	22.217	0.103	0.103	0.000	0.000	0.000
75	A	75	PHE	0	-0.033	-0.060	26.373	0.000	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.014	0.039	30.360	0.005	0.005	0.000	0.000	0.000
77	A	77	ARG	1	0.814	0.885	31.558	0.054	0.054	0.000	0.000	0.000
78	A	78	PRO	0	0.052	0.019	35.380	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.775	-0.884	36.581	-0.040	-0.040	0.000	0.000	0.000
80	A	80	LEU	0	-0.023	-0.004	32.647	-0.001	-0.001	0.000	0.000	0.000
81	A	81	LEU	0	0.053	0.029	37.033	0.001	0.001	0.000	0.000	0.000
82	A	82	ASP	-1	-0.857	-0.922	38.902	-0.023	-0.023	0.000	0.000	0.000
83	A	83	ALA	0	-0.041	-0.012	39.508	0.001	0.001	0.000	0.000	0.000
84	A	84	ALA	0	0.014	0.002	37.999	0.000	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.894	0.932	40.094	0.023	0.023	0.000	0.000	0.000
86	A	86	ALA	0	-0.011	-0.006	43.183	0.001	0.001	0.000	0.000	0.000
87	A	87	GLY	0	-0.005	-0.006	42.820	0.001	0.001	0.000	0.000	0.000
88	A	88	GLY	0	0.048	0.003	43.378	0.001	0.001	0.000	0.000	0.000
89	A	89	GLU	-1	-0.803	-0.873	44.362	-0.016	-0.016	0.000	0.000	0.000
90	A	90	PHE	0	-0.031	-0.002	46.836	0.001	0.001	0.000	0.000	0.000
91	A	91	LEU	0	-0.025	-0.018	42.728	0.001	0.001	0.000	0.000	0.000
92	A	92	LEU	0	0.000	0.003	47.127	0.001	0.001	0.000	0.000	0.000
93	A	93	ARG	1	0.814	0.893	49.266	0.019	0.019	0.000	0.000	0.000
94	A	94	HIS	1	0.867	0.949	50.895	0.021	0.021	0.000	0.000	0.000
95	A	95	ALA	0	0.006	0.034	47.695	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.801	0.871	49.602	0.015	0.015	0.000	0.000	0.000
97	A	97	VAL	0	-0.020	-0.010	52.177	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.007	-0.021	54.914	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.017	-0.001	54.804	0.001	0.001	0.000	0.000	0.000
100	A	100	PRO	0	-0.017	0.006	55.774	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.912	-0.936	55.300	-0.011	-0.011	0.000	0.000	0.000
102	A	102	LYS	1	0.869	0.902	49.999	0.011	0.011	0.000	0.000	0.000
103	A	103	LYS	1	0.842	0.931	48.941	0.018	0.018	0.000	0.000	0.000
104	A	104	CYS	0	-0.036	-0.015	47.820	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.012	-0.003	49.941	0.000	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.084	-0.051	44.096	-0.001	-0.001	0.000	0.000	0.000
107	A	107	VAL	0	-0.010	-0.021	46.948	-0.002	-0.002	0.000	0.000	0.000
108	A	108	LEU	0	-0.016	0.007	49.015	0.002	0.002	0.000	0.000	0.000
109	A	109	THR	0	0.005	-0.027	50.750	-0.001	-0.001	0.000	0.000	0.000
110	A	110	ARG	1	0.853	0.924	50.739	0.028	0.028	0.000	0.000	0.000
111	A	111	ASP	-1	-0.752	-0.824	51.529	-0.021	-0.021	0.000	0.000	0.000
112	A	112	GLY	0	-0.011	-0.027	52.056	0.001	0.001	0.000	0.000	0.000
113	A	113	ARG	1	0.836	0.882	53.027	0.021	0.021	0.000	0.000	0.000
114	A	114	PRO	0	0.040	0.015	53.600	-0.001	-0.001	0.000	0.000	0.000
115	A	115	VAL	0	-0.014	0.007	53.113	0.001	0.001	0.000	0.000	0.000
116	A	116	LYS	1	0.925	0.955	51.272	0.024	0.024	0.000	0.000	0.000
117	A	117	VAL	0	0.099	0.063	51.491	-0.001	-0.001	0.000	0.000	0.000
118	A	118	GLN	0	0.006	0.032	45.076	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.961	0.994	49.483	0.021	0.021	0.000	0.000	0.000
120	A	120	SER	0	-0.031	-0.046	45.242	0.000	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.132	0.066	41.985	0.001	0.001	0.000	0.000	0.000
122	A	122	PHE	0	0.023	0.000	40.307	-0.001	-0.001	0.000	0.000	0.000
123	A	123	SER	0	-0.040	-0.027	41.805	-0.002	-0.002	0.000	0.000	0.000
124	A	124	GLU	-1	-0.705	-0.850	43.556	-0.021	-0.021	0.000	0.000	0.000
125	A	125	CYS	0	-0.016	0.006	39.234	0.001	0.001	0.000	0.000	0.000
126	A	126	PHE	0	0.049	0.000	35.505	-0.001	-0.001	0.000	0.000	0.000
127	A	127	TYR	0	-0.028	-0.018	39.713	-0.001	-0.001	0.000	0.000	0.000
128	A	128	THR	0	-0.025	-0.037	40.363	0.000	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.035	-0.005	34.949	-0.001	-0.001	0.000	0.000	0.000
130	A	130	ALA	0	-0.013	-0.009	37.334	-0.001	-0.001	0.000	0.000	0.000
131	A	131	MET	0	-0.056	-0.010	39.114	0.001	0.001	0.000	0.000	0.000
132	A	132	ASN	0	0.069	0.034	36.257	-0.001	-0.001	0.000	0.000	0.000
133	A	133	GLU	-1	-0.735	-0.837	32.491	-0.030	-0.030	0.000	0.000	0.000
134	A	134	LEU	0	0.029	0.017	36.693	0.000	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.041	-0.005	37.415	0.001	0.001	0.000	0.000	0.000
136	A	136	ARG	1	0.825	0.890	33.605	0.018	0.018	0.000	0.000	0.000
137	A	137	VAL	0	-0.050	-0.017	34.967	0.001	0.001	0.000	0.000	0.000
138	A	138	THR	0	-0.049	-0.035	37.580	0.001	0.001	0.000	0.000	0.000
139	A	139	ALA	0	-0.014	0.002	40.564	0.001	0.001	0.000	0.000	0.000
140	A	140	GLU	-1	-0.877	-0.919	41.884	-0.012	-0.012	0.000	0.000	0.000
141	A	141	ALA	0	0.043	0.007	44.598	-0.001	-0.001	0.000	0.000	0.000
142	A	142	ARG	1	0.818	0.882	46.237	0.015	0.015	0.000	0.000	0.000
143	A	143	TYR	0	-0.002	-0.004	42.843	-0.001	-0.001	0.000	0.000	0.000
144	A	144	GLN	0	0.136	0.073	39.478	-0.003	-0.003	0.000	0.000	0.000
145	A	145	SER	0	-0.032	-0.012	43.526	0.001	0.001	0.000	0.000	0.000
146	A	146	GLU	-1	-0.795	-0.856	46.191	-0.015	-0.015	0.000	0.000	0.000
147	A	147	ALA	0	-0.017	-0.012	41.352	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.041	0.019	42.527	-0.001	-0.001	0.000	0.000	0.000
149	A	149	ASP	-1	-0.811	-0.882	44.299	-0.009	-0.009	0.000	0.000	0.000
150	A	150	MET	0	-0.090	-0.042	44.892	0.000	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.027	0.002	39.463	-0.001	-0.001	0.000	0.000	0.000
152	A	152	ASP	-1	-0.745	-0.839	43.849	-0.007	-0.007	0.000	0.000	0.000
153	A	153	GLN	0	-0.046	-0.003	46.630	0.001	0.001	0.000	0.000	0.000
154	A	154	ILE	0	-0.029	-0.038	42.720	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.011	0.004	43.131	0.000	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.024	-0.005	45.560	0.000	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.010	-0.011	47.721	0.000	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.070	-0.039	43.494	0.000	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.851	0.932	43.433	0.007	0.007	0.000	0.000	0.000
160	A	160	GLU	-1	-0.887	-0.941	47.908	-0.005	-0.005	0.000	0.000	0.000
161	A	161	ASP	-1	-0.823	-0.885	51.356	-0.009	-0.009	0.000	0.000	0.000
162	A	162	PRO	0	0.028	0.013	50.881	-0.001	-0.001	0.000	0.000	0.000
163	A	163	SER	0	-0.007	-0.028	52.108	-0.001	-0.001	0.000	0.000	0.000
164	A	164	GLY	0	-0.026	0.012	53.853	-0.001	-0.001	0.000	0.000	0.000
165	A	165	LEU	0	-0.057	-0.029	48.547	-0.001	-0.001	0.000	0.000	0.000
166	A	166	GLY	0	-0.050	-0.035	52.636	-0.001	-0.001	0.000	0.000	0.000
167	A	167	ARG	1	0.789	0.880	48.451	0.018	0.018	0.000	0.000	0.000
168	A	168	PRO	0	0.065	0.027	55.435	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.016	0.013	53.268	-0.001	-0.001	0.000	0.000	0.000
170	A	170	LEU	0	0.006	0.010	56.900	0.001	0.001	0.000	0.000	0.000
171	A	171	PRO	0	-0.002	-0.015	58.250	0.000	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.003	0.003	58.506	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.051	-0.011	53.853	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.035	0.015	50.277	0.001	0.001	0.000	0.000	0.000
175	A	175	ALA	0	-0.011	-0.005	51.025	-0.001	-0.001	0.000	0.000	0.000
176	A	176	SER	0	-0.030	-0.017	46.238	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.720	-0.823	41.046	-0.017	-0.017	0.000	0.000	0.000
178	A	178	SER	0	-0.020	-0.008	41.557	-0.002	-0.002	0.000	0.000	0.000
179	A	179	MET	0	0.023	-0.003	33.584	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.037	0.001	37.092	0.000	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.016	-0.007	38.111	0.000	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.036	0.028	37.239	0.000	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.006	0.025	32.223	0.001	0.001	0.000	0.000	0.000
184	A	184	MET	0	-0.004	-0.007	34.580	-0.002	-0.002	0.000	0.000	0.000
185	A	185	LEU	0	0.039	0.016	36.698	0.000	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.009	-0.002	31.322	0.001	0.001	0.000	0.000	0.000
187	A	187	CYS	0	-0.027	-0.013	32.378	-0.001	-0.001	0.000	0.000	0.000
188	A	188	LEU	0	-0.043	-0.021	33.423	0.000	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.002	-0.003	34.629	0.001	0.001	0.000	0.000	0.000
190	A	190	GLU	-1	-0.832	-0.900	28.692	-0.028	-0.028	0.000	0.000	0.000
191	A	191	GLN	0	-0.068	-0.040	32.071	-0.003	-0.003	0.000	0.000	0.000
192	A	192	LEU	0	-0.004	-0.016	33.326	0.001	0.001	0.000	0.000	0.000
193	A	193	GLY	0	0.021	0.019	34.177	0.002	0.002	0.000	0.000	0.000
194	A	194	GLU	-1	-0.742	-0.821	28.627	-0.030	-0.030	0.000	0.000	0.000
195	A	195	GLU	-1	-0.926	-0.952	29.250	-0.016	-0.016	0.000	0.000	0.000
196	A	196	ASP	-1	-0.838	-0.918	32.354	-0.003	-0.003	0.000	0.000	0.000
197	A	197	GLU	-1	-0.916	-0.968	34.715	0.012	0.012	0.000	0.000	0.000
198	A	198	GLU	-1	-0.936	-0.951	36.524	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.024	0.010	38.039	0.000	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.034	-0.014	34.391	-0.001	-0.001	0.000	0.000	0.000
201	A	201	GLY	0	-0.063	-0.032	36.243	0.000	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.813	0.876	38.752	0.005	0.005	0.000	0.000	0.000
203	A	203	TYR	0	-0.058	-0.059	38.337	-0.001	-0.001	0.000	0.000	0.000
204	A	204	ALA	0	0.047	0.035	36.796	-0.001	-0.001	0.000	0.000	0.000
205	A	205	GLN	0	-0.015	-0.026	37.639	-0.001	-0.001	0.000	0.000	0.000
206	A	206	LEU	0	0.003	0.009	39.506	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.079	0.042	35.609	-0.002	-0.002	0.000	0.000	0.000
208	A	208	HIS	0	-0.019	-0.006	35.356	-0.002	-0.002	0.000	0.000	0.000
209	A	209	TRP	0	0.020	-0.001	36.479	-0.001	-0.001	0.000	0.000	0.000
210	A	210	CYS	0	-0.026	-0.018	36.335	-0.001	-0.001	0.000	0.000	0.000
211	A	211	ALA	0	0.034	0.016	32.599	-0.002	-0.002	0.000	0.000	0.000
212	A	212	ARG	1	0.947	0.959	34.316	0.000	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.792	0.868	36.743	0.011	0.011	0.000	0.000	0.000
214	A	214	ILE	0	-0.019	-0.005	32.435	-0.001	-0.001	0.000	0.000	0.000
215	A	215	LEU	0	-0.011	-0.013	31.020	-0.002	-0.002	0.000	0.000	0.000
216	A	216	GLN	0	-0.017	-0.001	34.795	0.001	0.001	0.000	0.000	0.000
217	A	217	HIS	1	0.744	0.864	36.214	0.022	0.022	0.000	0.000	0.000
218	A	218	VAL	0	-0.047	0.003	32.505	-0.003	-0.003	0.000	0.000	0.000
219	A	219	GLN	0	-0.017	-0.031	35.317	0.004	0.004	0.000	0.000	0.000
220	A	220	ARG	1	0.771	0.833	36.366	0.017	0.017	0.000	0.000	0.000
221	A	221	ASP	-1	-0.881	-0.933	36.516	-0.004	-0.004	0.000	0.000	0.000
222	A	222	GLY	0	-0.021	-0.018	33.141	0.001	0.001	0.000	0.000	0.000
223	A	223	GLN	0	-0.087	-0.038	31.603	-0.005	-0.005	0.000	0.000	0.000
224	A	224	ALA	0	-0.007	-0.005	33.588	-0.004	-0.004	0.000	0.000	0.000
225	A	225	VAL	0	0.019	0.031	31.156	0.003	0.003	0.000	0.000	0.000
226	A	226	LEU	0	0.011	0.011	34.443	-0.003	-0.003	0.000	0.000	0.000
227	A	227	GLU	-1	-0.826	-0.893	36.125	-0.037	-0.037	0.000	0.000	0.000
228	A	228	ASN	0	-0.082	-0.063	38.833	0.001	0.001	0.000	0.000	0.000
229	A	229	VAL	0	0.001	0.012	40.593	0.000	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.017	-0.014	43.422	-0.001	-0.001	0.000	0.000	0.000
231	A	231	GLU	-1	-0.868	-0.926	45.191	-0.013	-0.013	0.000	0.000	0.000
232	A	232	ASP	-1	-0.909	-0.945	46.071	-0.005	-0.005	0.000	0.000	0.000
233	A	233	GLY	0	-0.109	-0.060	42.795	0.001	0.001	0.000	0.000	0.000
234	A	234	GLU	-1	-0.865	-0.905	42.730	-0.006	-0.006	0.000	0.000	0.000
235	A	235	GLU	-1	-0.827	-0.894	41.756	-0.018	-0.018	0.000	0.000	0.000
236	A	236	LEU	0	-0.018	0.007	44.115	0.001	0.001	0.000	0.000	0.000
237	A	237	SER	0	0.043	0.011	45.849	-0.001	-0.001	0.000	0.000	0.000
238	A	238	GLY	0	0.013	-0.002	48.257	0.000	0.000	0.000	0.000	0.000
239	A	239	CYS	0	0.007	-0.022	46.108	0.000	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.002	0.000	44.810	-0.001	-0.001	0.000	0.000	0.000
241	A	241	GLY	0	0.010	0.004	44.153	-0.001	-0.001	0.000	0.000	0.000
242	A	242	ARG	1	0.822	0.905	41.940	0.022	0.022	0.000	0.000	0.000
243	A	243	HIS	0	-0.045	0.005	40.465	-0.001	-0.001	0.000	0.000	0.000
244	A	244	GLN	0	0.023	-0.008	34.973	0.000	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.047	0.009	34.118	-0.005	-0.005	0.000	0.000	0.000
246	A	246	PRO	0	0.031	0.027	30.067	0.000	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.021	0.004	29.574	-0.003	-0.003	0.000	0.000	0.000
248	A	248	HIS	0	-0.077	-0.066	30.124	-0.003	-0.003	0.000	0.000	0.000
249	A	249	ALA	0	0.030	0.033	30.323	0.002	0.002	0.000	0.000	0.000
250	A	250	LEU	0	0.020	0.012	24.212	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.800	-0.892	26.576	-0.062	-0.062	0.000	0.000	0.000
252	A	252	ALA	0	0.015	0.001	28.376	0.002	0.002	0.000	0.000	0.000
253	A	253	GLY	0	0.040	0.015	26.607	0.004	0.004	0.000	0.000	0.000
254	A	254	TRP	0	-0.034	-0.039	23.404	0.005	0.005	0.000	0.000	0.000
255	A	255	PHE	0	-0.024	-0.003	24.992	0.003	0.003	0.000	0.000	0.000
256	A	256	LEU	0	0.004	-0.004	27.915	0.006	0.006	0.000	0.000	0.000
257	A	257	LEU	0	-0.031	-0.004	20.818	0.005	0.005	0.000	0.000	0.000
258	A	258	ARG	1	0.818	0.885	24.121	0.043	0.043	0.000	0.000	0.000
259	A	259	HIS	0	0.021	0.006	25.108	0.006	0.006	0.000	0.000	0.000
260	A	260	SER	0	-0.055	-0.032	25.057	0.006	0.006	0.000	0.000	0.000
261	A	261	SER	0	0.011	0.021	21.793	0.009	0.009	0.000	0.000	0.000
262	A	262	ARG	1	0.844	0.912	23.371	0.021	0.021	0.000	0.000	0.000
263	A	263	SER	0	-0.054	-0.024	25.608	0.006	0.006	0.000	0.000	0.000
264	A	264	GLY	0	0.017	0.011	23.541	0.004	0.004	0.000	0.000	0.000
265	A	265	ASP	-1	-0.852	-0.914	24.589	0.029	0.029	0.000	0.000	0.000
266	A	266	ALA	0	-0.036	-0.038	22.095	-0.006	-0.006	0.000	0.000	0.000
267	A	267	LYS	1	0.932	0.969	23.581	-0.038	-0.038	0.000	0.000	0.000
268	A	268	LEU	0	0.005	0.011	26.630	-0.004	-0.004	0.000	0.000	0.000
269	A	269	ARG	1	0.937	0.959	19.653	-0.019	-0.019	0.000	0.000	0.000
270	A	270	ALA	0	-0.029	-0.008	22.557	-0.009	-0.009	0.000	0.000	0.000
271	A	271	HIS	0	0.058	0.024	23.566	-0.008	-0.008	0.000	0.000	0.000
272	A	272	VAL	0	0.016	0.011	25.471	-0.005	-0.005	0.000	0.000	0.000
273	A	273	ILE	0	0.010	0.010	19.343	-0.010	-0.010	0.000	0.000	0.000
274	A	274	ASP	-1	-0.910	-0.950	23.170	-0.017	-0.017	0.000	0.000	0.000
275	A	275	THR	0	-0.041	-0.049	24.900	-0.007	-0.007	0.000	0.000	0.000
276	A	276	PHE	0	0.012	-0.005	26.869	-0.002	-0.002	0.000	0.000	0.000
277	A	277	LEU	0	-0.064	-0.024	20.864	-0.007	-0.007	0.000	0.000	0.000
278	A	278	LEU	0	-0.023	-0.022	19.758	-0.009	-0.009	0.000	0.000	0.000
279	A	279	LEU	0	-0.042	0.010	23.776	-0.004	-0.004	0.000	0.000	0.000
280	A	280	PRO	0	0.042	0.029	26.882	-0.002	-0.002	0.000	0.000	0.000
281	A	281	PHE	0	0.009	0.018	22.583	-0.003	-0.003	0.000	0.000	0.000
282	A	282	ARG	1	0.923	0.953	23.917	0.038	0.038	0.000	0.000	0.000
283	A	283	SER	0	-0.029	-0.014	26.700	0.003	0.003	0.000	0.000	0.000
284	A	284	GLY	0	0.024	0.004	29.533	0.001	0.001	0.000	0.000	0.000
285	A	285	TRP	0	-0.034	-0.006	24.076	-0.009	-0.009	0.000	0.000	0.000
286	A	286	ASP	-1	-0.748	-0.859	28.199	-0.065	-0.065	0.000	0.000	0.000
287	A	287	ALA	0	-0.029	-0.028	28.346	-0.007	-0.007	0.000	0.000	0.000
288	A	288	ASP	-1	-0.862	-0.896	29.340	-0.064	-0.064	0.000	0.000	0.000
289	A	289	HIS	0	-0.055	-0.034	30.897	-0.006	-0.006	0.000	0.000	0.000
290	A	290	GLY	0	-0.017	0.001	27.390	-0.008	-0.008	0.000	0.000	0.000
291	A	291	GLY	0	0.039	-0.004	26.706	0.007	0.007	0.000	0.000	0.000
292	A	292	LEU	0	-0.052	-0.039	26.283	0.005	0.005	0.000	0.000	0.000
293	A	293	PHE	0	-0.020	-0.010	29.547	0.001	0.001	0.000	0.000	0.000
294	A	294	TYR	0	-0.055	-0.009	32.870	-0.001	-0.001	0.000	0.000	0.000
295	A	295	PHE	0	-0.060	-0.055	35.254	0.002	0.002	0.000	0.000	0.000
296	A	296	GLN	0	-0.004	-0.026	33.074	-0.002	-0.002	0.000	0.000	0.000
297	A	297	ASP	-1	-0.772	-0.857	37.747	-0.024	-0.024	0.000	0.000	0.000
298	A	298	ALA	0	0.059	0.021	38.093	-0.001	-0.001	0.000	0.000	0.000
299	A	299	ASP	-1	-0.860	-0.917	39.099	-0.018	-0.018	0.000	0.000	0.000
300	A	300	GLY	0	-0.041	-0.018	39.301	0.001	0.001	0.000	0.000	0.000
301	A	301	LEU	0	-0.060	-0.023	40.227	-0.001	-0.001	0.000	0.000	0.000
302	A	302	CYS	0	-0.025	-0.018	42.096	-0.002	-0.002	0.000	0.000	0.000
303	A	303	PRO	0	-0.006	0.003	40.048	0.002	0.002	0.000	0.000	0.000
304	A	304	THR	0	0.016	0.007	43.262	0.001	0.001	0.000	0.000	0.000
305	A	305	GLN	0	-0.032	-0.008	41.918	0.001	0.001	0.000	0.000	0.000
306	A	306	LEU	0	0.029	0.005	43.644	-0.001	-0.001	0.000	0.000	0.000
307	A	307	GLU	-1	-0.881	-0.961	40.727	-0.041	-0.041	0.000	0.000	0.000
308	A	308	TRP	0	0.001	0.004	36.835	-0.004	-0.004	0.000	0.000	0.000
309	A	309	ALA	0	0.038	0.021	37.043	-0.003	-0.003	0.000	0.000	0.000
310	A	310	MET	0	-0.058	-0.029	36.532	-0.002	-0.002	0.000	0.000	0.000
311	A	311	LYS	1	0.777	0.886	31.282	0.079	0.079	0.000	0.000	0.000
312	A	312	LEU	0	-0.003	-0.010	33.280	-0.001	-0.001	0.000	0.000	0.000
313	A	313	TRP	0	0.019	0.006	30.449	-0.003	-0.003	0.000	0.000	0.000
314	A	314	TRP	0	-0.032	-0.020	29.194	-0.008	-0.008	0.000	0.000	0.000
315	A	315	PRO	0	0.048	0.037	28.989	-0.003	-0.003	0.000	0.000	0.000
316	A	316	HIS	0	0.036	0.019	25.869	-0.007	-0.007	0.000	0.000	0.000
317	A	317	SER	0	0.019	-0.006	24.657	-0.010	-0.010	0.000	0.000	0.000
318	A	318	GLU	-1	-0.718	-0.850	24.388	-0.092	-0.092	0.000	0.000	0.000
319	A	319	ALA	0	0.025	0.023	23.508	-0.002	-0.002	0.000	0.000	0.000
320	A	320	MET	0	-0.066	-0.025	19.517	-0.007	-0.007	0.000	0.000	0.000
321	A	321	ILE	0	0.014	0.014	19.459	-0.019	-0.019	0.000	0.000	0.000
322	A	322	ALA	0	0.046	0.004	20.142	-0.004	-0.004	0.000	0.000	0.000
323	A	323	PHE	0	-0.006	0.001	17.687	0.006	0.006	0.000	0.000	0.000
324	A	324	LEU	0	-0.010	0.017	13.625	-0.011	-0.011	0.000	0.000	0.000
325	A	325	MET	0	0.019	0.024	15.601	-0.004	-0.004	0.000	0.000	0.000
326	A	326	GLY	0	0.092	0.029	17.538	0.015	0.015	0.000	0.000	0.000
327	A	327	TYR	0	-0.099	-0.044	7.512	0.137	0.137	0.000	0.000	0.000
328	A	328	SER	0	-0.052	-0.044	13.194	0.014	0.014	0.000	0.000	0.000
329	A	329	GLU	-1	-0.868	-0.937	14.239	0.016	0.016	0.000	0.000	0.000
330	A	330	SER	0	-0.048	-0.041	16.032	0.027	0.027	0.000	0.000	0.000
331	A	331	GLY	0	-0.040	-0.019	11.726	0.039	0.039	0.000	0.000	0.000
332	A	332	ASP	-1	-0.798	-0.909	11.248	-0.040	-0.040	0.000	0.000	0.000
333	A	333	PRO	0	-0.016	-0.016	9.124	-0.067	-0.067	0.000	0.000	0.000
334	A	334	ALA	0	-0.060	-0.039	11.126	-0.077	-0.077	0.000	0.000	0.000
335	A	335	LEU	0	0.046	0.021	14.375	-0.028	-0.028	0.000	0.000	0.000
336	A	336	LEU	0	-0.011	0.017	8.677	-0.011	-0.011	0.000	0.000	0.000
337	A	337	ARG	1	0.924	0.955	11.532	0.176	0.176	0.000	0.000	0.000
338	A	338	LEU	0	0.024	0.029	13.777	0.008	0.008	0.000	0.000	0.000
339	A	339	PHE	0	0.008	0.011	14.279	0.014	0.014	0.000	0.000	0.000
340	A	340	TYR	0	-0.004	-0.011	9.071	0.037	0.037	0.000	0.000	0.000
341	A	341	GLN	0	-0.003	0.007	15.836	0.020	0.020	0.000	0.000	0.000
342	A	342	VAL	0	0.011	-0.003	18.812	0.017	0.017	0.000	0.000	0.000
343	A	343	ALA	0	-0.003	-0.011	18.108	0.017	0.017	0.000	0.000	0.000
344	A	344	GLU	-1	-0.846	-0.923	18.547	-0.255	-0.255	0.000	0.000	0.000
345	A	345	TYR	0	-0.016	0.017	20.503	0.015	0.015	0.000	0.000	0.000
346	A	346	THR	0	0.033	0.002	23.174	0.018	0.018	0.000	0.000	0.000
347	A	347	PHE	0	-0.013	-0.013	22.241	0.008	0.008	0.000	0.000	0.000
348	A	348	ARG	1	0.838	0.910	21.447	0.199	0.199	0.000	0.000	0.000
349	A	349	GLN	0	-0.050	-0.023	25.674	0.014	0.014	0.000	0.000	0.000
350	A	350	PHE	0	0.013	0.011	28.166	0.009	0.009	0.000	0.000	0.000
351	A	351	ARG	1	0.822	0.917	25.054	0.161	0.161	0.000	0.000	0.000
352	A	352	ASP	-1	-0.653	-0.797	29.593	-0.077	-0.077	0.000	0.000	0.000
353	A	353	PRO	0	-0.064	-0.036	29.656	0.003	0.003	0.000	0.000	0.000
354	A	354	GLU	-1	-0.933	-0.972	31.602	-0.080	-0.080	0.000	0.000	0.000
355	A	355	TYR	0	0.003	-0.009	35.305	0.003	0.003	0.000	0.000	0.000
356	A	356	GLY	0	0.017	0.018	32.260	0.001	0.001	0.000	0.000	0.000
357	A	357	GLU	-1	-0.774	-0.862	31.361	-0.078	-0.078	0.000	0.000	0.000
358	A	358	TRP	0	-0.059	-0.053	24.650	-0.005	-0.005	0.000	0.000	0.000
359	A	359	PHE	0	0.048	0.017	31.961	0.008	0.008	0.000	0.000	0.000
360	A	360	GLY	0	0.011	-0.012	33.020	-0.004	-0.004	0.000	0.000	0.000
361	A	361	TYR	0	0.004	-0.011	34.831	0.000	0.000	0.000	0.000	0.000
362	A	362	LEU	0	0.045	0.039	31.851	0.002	0.002	0.000	0.000	0.000
363	A	363	ASN	0	0.030	0.007	35.883	-0.001	-0.001	0.000	0.000	0.000
364	A	364	ARG	1	0.848	0.912	34.653	0.056	0.056	0.000	0.000	0.000
365	A	365	GLU	-1	-0.908	-0.963	33.964	-0.065	-0.065	0.000	0.000	0.000
366	A	366	GLY	0	0.028	0.027	32.252	-0.005	-0.005	0.000	0.000	0.000
367	A	367	LYS	1	0.896	0.951	33.173	0.070	0.070	0.000	0.000	0.000
368	A	368	VAL	0	0.001	0.004	35.161	0.002	0.002	0.000	0.000	0.000
369	A	369	ALA	0	-0.037	-0.009	37.142	0.003	0.003	0.000	0.000	0.000
370	A	370	LEU	0	-0.003	-0.009	39.276	0.004	0.004	0.000	0.000	0.000
371	A	371	THR	0	-0.031	-0.025	39.015	-0.003	-0.003	0.000	0.000	0.000
372	A	372	ILE	0	-0.032	-0.002	39.685	-0.002	-0.002	0.000	0.000	0.000
373	A	373	LYS	1	0.783	0.890	35.093	0.071	0.071	0.000	0.000	0.000
374	A	374	GLY	0	0.043	0.019	36.859	-0.003	-0.003	0.000	0.000	0.000
375	A	375	GLY	0	0.044	0.021	39.333	0.002	0.002	0.000	0.000	0.000
376	A	376	PRO	0	0.001	0.005	41.895	0.000	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.023	-0.018	39.495	0.001	0.001	0.000	0.000	0.000
378	A	378	LYS	1	0.810	0.918	33.503	0.071	0.071	0.000	0.000	0.000
379	A	379	GLY	0	0.062	0.017	36.102	0.003	0.003	0.000	0.000	0.000
380	A	380	CYS	0	-0.047	0.022	33.669	-0.005	-0.005	0.000	0.000	0.000
381	A	381	PHE	0	0.029	-0.018	32.319	0.002	0.002	0.000	0.000	0.000
382	A	382	HIS	1	0.819	0.893	29.738	0.065	0.065	0.000	0.000	0.000
383	A	383	VAL	0	0.047	0.036	27.488	-0.005	-0.005	0.000	0.000	0.000
384	A	384	PRO	0	0.054	0.019	26.701	-0.008	-0.008	0.000	0.000	0.000
385	A	385	ARG	1	0.832	0.907	26.442	0.064	0.064	0.000	0.000	0.000
386	A	386	CYS	0	-0.049	-0.014	23.524	-0.008	-0.008	0.000	0.000	0.000
387	A	387	LEU	0	-0.004	0.001	22.153	-0.014	-0.014	0.000	0.000	0.000
388	A	388	ALA	0	0.024	0.022	21.478	-0.011	-0.011	0.000	0.000	0.000
389	A	389	MET	0	0.024	0.007	21.482	-0.001	-0.001	0.000	0.000	0.000
390	A	390	CYS	0	-0.028	-0.014	17.958	-0.010	-0.010	0.000	0.000	0.000
391	A	391	GLU	-1	-0.786	-0.870	16.888	-0.154	-0.154	0.000	0.000	0.000
392	A	392	GLU	-1	-0.827	-0.902	17.091	-0.071	-0.071	0.000	0.000	0.000
393	A	393	MET	0	0.003	-0.003	15.786	0.006	0.006	0.000	0.000	0.000
394	A	394	LEU	0	-0.004	0.005	12.156	-0.020	-0.020	0.000	0.000	0.000
395	A	395	SER	0	-0.022	-0.008	12.174	-0.019	-0.019	0.000	0.000	0.000
396	A	396	ALA	0	-0.005	-0.003	13.316	0.032	0.032	0.000	0.000	0.000
397	A	397	LEU	0	-0.005	-0.004	9.495	0.053	0.053	0.000	0.000	0.000
398	A	398	LEU	0	-0.045	-0.024	7.597	0.014	0.014	0.000	0.000	0.000
399	A	399	SER	0	-0.002	-0.005	9.171	0.141	0.141	0.000	0.000	0.000
400	A	400	ARG	1	0.875	0.944	9.031	0.063	0.063	0.000	0.000	0.000
401	A	401	LEU	0	0.009	0.014	3.542	-0.132	0.133	0.002	-0.038	-0.229
402	A	402	ALA	0	-0.060	0.000	5.401	1.007	1.007	0.000	0.000	0.000

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