FMO DATABASE

FMODB ID: 6Y6NZ

Calculation Name: 5JAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JAY

Chain ID: A

ChEMBL ID:

UniProt ID: Q146K3

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5860055.446723
FMO2-HF: Nuclear repulsion	5718002.630325
FMO2-HF: Total energy	-142052.816399
FMO2-MP2: Total energy	-142471.442058

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:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-1.961	-0.502	0	-0.682	-0.777	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.025

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].	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	0	HIS	0	-0.006	-0.018	3.846	-2.208	-0.749	-0.682	-0.777	0.002
4	A	1	MET	0	-0.048	-0.018	6.506	0.863	0.863	0.000	0.000	0.000
5	A	2	HIS	0	0.098	0.035	10.039	0.197	0.197	0.000	0.000	0.000
6	A	3	LEU	0	0.031	0.017	11.974	0.159	0.159	0.000	0.000	0.000
7	A	4	LEU	0	-0.019	-0.001	9.791	0.181	0.181	0.000	0.000	0.000
8	A	5	ASP	-1	-0.798	-0.885	11.664	-2.049	-2.049	0.000	0.000	0.000
9	A	6	THR	0	-0.059	-0.044	14.429	0.187	0.187	0.000	0.000	0.000
10	A	7	LEU	0	0.002	0.006	16.240	0.110	0.110	0.000	0.000	0.000
11	A	8	ALA	0	-0.007	-0.003	15.351	0.091	0.091	0.000	0.000	0.000
12	A	9	GLU	-1	-0.825	-0.899	17.468	-0.637	-0.637	0.000	0.000	0.000
13	A	10	GLY	0	0.048	0.020	20.102	0.070	0.070	0.000	0.000	0.000
14	A	11	LEU	0	-0.039	-0.030	18.918	0.064	0.064	0.000	0.000	0.000
15	A	12	LYS	1	0.857	0.918	18.762	0.750	0.750	0.000	0.000	0.000
16	A	13	GLU	-1	-0.795	-0.864	23.346	-0.364	-0.364	0.000	0.000	0.000
17	A	14	ILE	0	-0.045	-0.018	24.801	0.042	0.042	0.000	0.000	0.000
18	A	15	ASP	-1	-0.845	-0.887	24.659	-0.345	-0.345	0.000	0.000	0.000
19	A	16	ALA	0	0.000	0.006	27.485	0.028	0.028	0.000	0.000	0.000
20	A	17	ARG	1	0.802	0.874	28.008	0.373	0.373	0.000	0.000	0.000
21	A	18	GLY	0	0.050	0.034	31.364	0.019	0.019	0.000	0.000	0.000
22	A	19	LEU	0	-0.014	-0.005	30.283	0.016	0.016	0.000	0.000	0.000
23	A	20	ARG	1	0.847	0.904	23.422	0.364	0.364	0.000	0.000	0.000
24	A	21	ARG	1	0.829	0.907	28.758	0.258	0.258	0.000	0.000	0.000
25	A	22	ARG	1	0.808	0.856	28.630	0.156	0.156	0.000	0.000	0.000
26	A	23	ARG	1	0.968	0.985	25.042	0.238	0.238	0.000	0.000	0.000
27	A	24	ARG	1	0.786	0.862	30.424	0.141	0.141	0.000	0.000	0.000
28	A	25	THR	0	0.019	0.006	30.651	-0.003	-0.003	0.000	0.000	0.000
29	A	26	ALA	0	0.021	0.012	33.121	0.003	0.003	0.000	0.000	0.000
30	A	27	ASP	-1	-0.842	-0.927	35.480	-0.099	-0.099	0.000	0.000	0.000
31	A	28	THR	0	-0.003	0.000	37.599	0.007	0.007	0.000	0.000	0.000
32	A	29	PRO	0	0.008	-0.011	40.252	-0.005	-0.005	0.000	0.000	0.000
33	A	30	CYS	0	-0.030	-0.010	41.497	-0.003	-0.003	0.000	0.000	0.000
34	A	31	ALA	0	0.049	0.018	42.897	0.005	0.005	0.000	0.000	0.000
35	A	32	ALA	0	0.035	0.028	45.477	-0.004	-0.004	0.000	0.000	0.000
36	A	33	HIS	0	-0.063	-0.041	46.492	-0.003	-0.003	0.000	0.000	0.000
37	A	34	MET	0	-0.070	-0.017	39.790	-0.001	-0.001	0.000	0.000	0.000
38	A	35	THR	0	-0.025	-0.005	39.573	0.001	0.001	0.000	0.000	0.000
39	A	36	VAL	0	-0.006	-0.007	35.661	-0.004	-0.004	0.000	0.000	0.000
40	A	37	ASP	-1	-0.817	-0.865	33.069	-0.149	-0.149	0.000	0.000	0.000
41	A	38	GLY	0	0.008	0.009	35.345	0.002	0.002	0.000	0.000	0.000
42	A	39	ARG	1	0.789	0.875	38.231	0.106	0.106	0.000	0.000	0.000
43	A	40	ALA	0	0.005	0.006	40.858	-0.003	-0.003	0.000	0.000	0.000
44	A	41	ILE	0	-0.076	-0.039	40.990	-0.002	-0.002	0.000	0.000	0.000
45	A	42	ILE	0	0.038	0.023	44.305	0.003	0.003	0.000	0.000	0.000
46	A	43	GLY	0	-0.010	-0.005	43.538	-0.006	-0.006	0.000	0.000	0.000
47	A	44	PHE	0	0.001	0.002	44.050	0.004	0.004	0.000	0.000	0.000
48	A	45	ALA	0	0.035	0.002	39.990	-0.004	-0.004	0.000	0.000	0.000
49	A	46	SER	0	-0.007	0.002	41.216	-0.005	-0.005	0.000	0.000	0.000
50	A	47	ASN	0	0.046	0.027	41.361	0.002	0.002	0.000	0.000	0.000
51	A	48	ASP	-1	-0.728	-0.844	44.432	-0.071	-0.071	0.000	0.000	0.000
52	A	49	TYR	0	0.002	-0.019	46.090	0.002	0.002	0.000	0.000	0.000
53	A	50	LEU	0	0.020	0.019	49.661	0.003	0.003	0.000	0.000	0.000
54	A	51	GLY	0	-0.009	0.014	49.198	0.003	0.003	0.000	0.000	0.000
55	A	52	LEU	0	-0.031	-0.035	49.030	0.004	0.004	0.000	0.000	0.000
56	A	53	ALA	0	0.010	-0.003	43.809	0.002	0.002	0.000	0.000	0.000
57	A	54	ALA	0	-0.056	-0.018	44.940	0.000	0.000	0.000	0.000	0.000
58	A	55	HIS	0	-0.019	-0.014	46.991	0.003	0.003	0.000	0.000	0.000
59	A	56	PRO	0	0.032	0.006	49.911	0.000	0.000	0.000	0.000	0.000
60	A	57	GLN	0	-0.008	-0.007	51.464	0.003	0.003	0.000	0.000	0.000
61	A	58	LEU	0	-0.006	0.007	48.238	0.002	0.002	0.000	0.000	0.000
62	A	59	ILE	0	0.001	0.002	46.014	0.001	0.001	0.000	0.000	0.000
63	A	60	ALA	0	-0.011	-0.005	47.745	0.002	0.002	0.000	0.000	0.000
64	A	61	ALA	0	0.016	0.015	50.068	0.002	0.002	0.000	0.000	0.000
65	A	62	ILE	0	0.008	0.007	43.370	0.001	0.001	0.000	0.000	0.000
66	A	63	ALA	0	0.001	0.004	46.253	0.002	0.002	0.000	0.000	0.000
67	A	64	GLU	-1	-0.813	-0.882	47.258	-0.026	-0.026	0.000	0.000	0.000
68	A	65	GLY	0	0.020	-0.003	48.234	0.002	0.002	0.000	0.000	0.000
69	A	66	ALA	0	-0.032	-0.016	44.070	0.001	0.001	0.000	0.000	0.000
70	A	67	GLN	0	-0.069	-0.035	45.726	0.003	0.003	0.000	0.000	0.000
71	A	68	ARG	1	0.781	0.886	48.329	0.028	0.028	0.000	0.000	0.000
72	A	69	TYR	0	-0.009	-0.006	47.322	0.002	0.002	0.000	0.000	0.000
73	A	70	GLY	0	0.039	0.035	44.190	0.000	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.005	-0.020	39.386	-0.003	-0.003	0.000	0.000	0.000
75	A	72	GLY	0	-0.002	-0.019	38.780	-0.005	-0.005	0.000	0.000	0.000
76	A	73	SER	0	-0.021	-0.014	39.826	0.005	0.005	0.000	0.000	0.000
77	A	74	GLY	0	-0.005	0.025	38.073	0.001	0.001	0.000	0.000	0.000
78	A	82	HIS	0	-0.045	-0.044	44.655	0.001	0.001	0.000	0.000	0.000
79	A	83	SER	0	-0.035	-0.036	45.967	0.004	0.004	0.000	0.000	0.000
80	A	84	ARG	1	0.964	0.953	47.687	0.023	0.023	0.000	0.000	0.000
81	A	85	ALA	0	0.001	0.008	48.022	0.000	0.000	0.000	0.000	0.000
82	A	86	HIS	0	-0.002	0.016	43.380	0.001	0.001	0.000	0.000	0.000
83	A	87	ALA	0	0.029	0.021	48.435	-0.002	-0.002	0.000	0.000	0.000
84	A	88	GLN	0	-0.059	-0.035	51.727	0.001	0.001	0.000	0.000	0.000
85	A	89	LEU	0	0.002	0.011	47.864	-0.001	-0.001	0.000	0.000	0.000
86	A	90	GLU	-1	-0.797	-0.892	49.109	-0.051	-0.051	0.000	0.000	0.000
87	A	91	ASP	-1	-0.885	-0.935	52.604	-0.037	-0.037	0.000	0.000	0.000
88	A	92	ASP	-1	-0.844	-0.907	54.204	-0.040	-0.040	0.000	0.000	0.000
89	A	93	LEU	0	-0.049	-0.041	49.760	-0.001	-0.001	0.000	0.000	0.000
90	A	94	ALA	0	-0.020	0.000	54.451	-0.001	-0.001	0.000	0.000	0.000
91	A	95	GLU	-1	-0.895	-0.945	57.027	-0.037	-0.037	0.000	0.000	0.000
92	A	96	PHE	0	-0.103	-0.034	55.112	0.000	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.007	-0.018	54.052	0.000	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.007	0.012	57.334	-0.001	-0.001	0.000	0.000	0.000
95	A	99	GLY	0	0.026	0.010	58.974	0.000	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.023	0.000	56.375	0.001	0.001	0.000	0.000	0.000
97	A	101	VAL	0	-0.061	-0.033	59.870	0.000	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.789	-0.874	62.874	-0.038	-0.038	0.000	0.000	0.000
99	A	103	ASN	0	-0.061	-0.059	62.880	-0.001	-0.001	0.000	0.000	0.000
100	A	104	ALA	0	0.014	0.026	58.782	-0.001	-0.001	0.000	0.000	0.000
101	A	105	ARG	1	0.838	0.910	53.944	0.044	0.044	0.000	0.000	0.000
102	A	106	ALA	0	0.012	-0.006	52.183	-0.002	-0.002	0.000	0.000	0.000
103	A	107	LEU	0	-0.038	-0.006	48.148	0.002	0.002	0.000	0.000	0.000
104	A	108	TYR	0	0.000	-0.015	43.025	-0.004	-0.004	0.000	0.000	0.000
105	A	109	PHE	0	0.017	0.002	42.003	-0.001	-0.001	0.000	0.000	0.000
106	A	110	SER	0	-0.020	-0.017	37.248	-0.001	-0.001	0.000	0.000	0.000
107	A	111	THR	0	-0.002	-0.010	36.151	-0.005	-0.005	0.000	0.000	0.000
108	A	112	GLY	0	0.120	0.043	39.649	0.003	0.003	0.000	0.000	0.000
109	A	113	TYR	0	-0.050	-0.038	34.964	0.004	0.004	0.000	0.000	0.000
110	A	114	MET	0	-0.054	-0.014	36.224	0.002	0.002	0.000	0.000	0.000
111	A	115	ALA	0	0.068	0.047	40.063	0.003	0.003	0.000	0.000	0.000
112	A	116	ASN	0	0.019	-0.010	42.219	0.007	0.007	0.000	0.000	0.000
113	A	117	LEU	0	-0.015	-0.005	37.700	0.001	0.001	0.000	0.000	0.000
114	A	118	ALA	0	0.002	0.013	41.823	0.002	0.002	0.000	0.000	0.000
115	A	119	THR	0	0.036	0.003	44.139	0.004	0.004	0.000	0.000	0.000
116	A	120	LEU	0	-0.013	-0.004	43.580	0.002	0.002	0.000	0.000	0.000
117	A	121	THR	0	-0.042	-0.051	41.202	0.003	0.003	0.000	0.000	0.000
118	A	122	ALA	0	-0.013	0.010	44.646	0.003	0.003	0.000	0.000	0.000
119	A	123	LEU	0	-0.019	0.002	47.854	0.004	0.004	0.000	0.000	0.000
120	A	124	ALA	0	0.013	0.024	47.170	0.001	0.001	0.000	0.000	0.000
121	A	125	GLY	0	0.000	0.001	46.638	-0.001	-0.001	0.000	0.000	0.000
122	A	126	ARG	1	0.917	0.938	43.399	0.096	0.096	0.000	0.000	0.000
123	A	127	GLY	0	0.069	0.041	48.857	0.003	0.003	0.000	0.000	0.000
124	A	128	THR	0	-0.027	-0.005	49.662	0.002	0.002	0.000	0.000	0.000
125	A	129	THR	0	-0.006	0.003	50.202	-0.003	-0.003	0.000	0.000	0.000
126	A	130	LEU	0	-0.061	-0.028	46.170	0.003	0.003	0.000	0.000	0.000
127	A	131	PHE	0	0.028	0.008	49.668	-0.004	-0.004	0.000	0.000	0.000
128	A	132	SER	0	-0.005	0.000	46.525	0.002	0.002	0.000	0.000	0.000
129	A	133	ASP	-1	-0.711	-0.824	48.807	-0.104	-0.104	0.000	0.000	0.000
130	A	134	ALA	0	-0.010	-0.024	46.897	-0.005	-0.005	0.000	0.000	0.000
131	A	135	LEU	0	-0.075	-0.037	45.196	-0.008	-0.008	0.000	0.000	0.000
132	A	136	ASN	0	-0.023	-0.016	44.985	0.003	0.003	0.000	0.000	0.000
133	A	137	HIS	0	-0.085	-0.040	40.167	-0.013	-0.013	0.000	0.000	0.000
134	A	138	ALA	0	0.016	-0.010	36.971	0.001	0.001	0.000	0.000	0.000
135	A	139	SER	0	-0.078	-0.053	38.366	0.000	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.055	0.042	39.297	0.001	0.001	0.000	0.000	0.000
137	A	141	ILE	0	0.026	0.019	39.743	0.001	0.001	0.000	0.000	0.000
138	A	142	ASP	-1	-0.817	-0.881	34.885	-0.181	-0.181	0.000	0.000	0.000
139	A	143	GLY	0	0.032	0.016	38.237	0.001	0.001	0.000	0.000	0.000
140	A	144	ALA	0	0.025	0.032	40.731	0.004	0.004	0.000	0.000	0.000
141	A	145	ARG	1	0.841	0.912	34.122	0.179	0.179	0.000	0.000	0.000
142	A	146	LEU	0	-0.045	-0.034	35.074	-0.001	-0.001	0.000	0.000	0.000
143	A	147	SER	0	-0.001	-0.022	39.105	0.005	0.005	0.000	0.000	0.000
144	A	148	ARG	1	0.738	0.869	38.917	0.134	0.134	0.000	0.000	0.000
145	A	149	ALA	0	0.029	0.035	43.387	0.003	0.003	0.000	0.000	0.000
146	A	150	ASP	-1	-0.838	-0.906	45.326	-0.111	-0.111	0.000	0.000	0.000
147	A	151	VAL	0	-0.064	-0.039	43.785	0.002	0.002	0.000	0.000	0.000
148	A	152	GLN	0	-0.010	-0.004	46.704	-0.006	-0.006	0.000	0.000	0.000
149	A	153	ILE	0	-0.035	-0.022	44.936	0.000	0.000	0.000	0.000	0.000
150	A	154	TYR	0	0.043	0.030	48.875	0.001	0.001	0.000	0.000	0.000
151	A	155	PRO	0	0.007	-0.012	50.927	-0.004	-0.004	0.000	0.000	0.000
152	A	156	HIS	1	0.740	0.827	50.239	0.104	0.104	0.000	0.000	0.000
153	A	157	CYS	0	-0.049	-0.032	52.021	0.003	0.003	0.000	0.000	0.000
154	A	158	ASP	-1	-0.842	-0.910	54.920	-0.080	-0.080	0.000	0.000	0.000
155	A	159	THR	0	0.017	-0.022	57.022	-0.001	-0.001	0.000	0.000	0.000
156	A	160	ASP	-1	-0.856	-0.901	59.134	-0.066	-0.066	0.000	0.000	0.000
157	A	161	ALA	0	-0.025	-0.014	56.769	0.001	0.001	0.000	0.000	0.000
158	A	162	LEU	0	-0.006	-0.006	54.594	-0.001	-0.001	0.000	0.000	0.000
159	A	163	SER	0	0.003	-0.001	57.306	0.001	0.001	0.000	0.000	0.000
160	A	164	ALA	0	-0.026	-0.007	59.896	0.001	0.001	0.000	0.000	0.000
161	A	165	MET	0	-0.071	-0.040	52.057	-0.001	-0.001	0.000	0.000	0.000
162	A	166	LEU	0	-0.033	-0.004	56.596	-0.001	-0.001	0.000	0.000	0.000
163	A	167	GLU	-1	-0.810	-0.932	58.749	-0.062	-0.062	0.000	0.000	0.000
164	A	168	ALA	0	-0.108	-0.033	58.493	0.001	0.001	0.000	0.000	0.000
165	A	169	SER	0	0.002	-0.002	55.312	-0.003	-0.003	0.000	0.000	0.000
166	A	170	ASP	-1	-0.891	-0.953	57.925	-0.068	-0.068	0.000	0.000	0.000
167	A	171	ALA	0	-0.092	-0.026	54.459	0.002	0.002	0.000	0.000	0.000
168	A	172	ASP	-1	-0.889	-0.943	55.908	-0.066	-0.066	0.000	0.000	0.000
169	A	173	VAL	0	-0.040	-0.013	53.368	0.002	0.002	0.000	0.000	0.000
170	A	174	LYS	1	0.887	0.947	54.355	0.065	0.065	0.000	0.000	0.000
171	A	175	VAL	0	-0.006	-0.012	50.089	0.002	0.002	0.000	0.000	0.000
172	A	176	ILE	0	0.052	0.035	51.763	-0.005	-0.005	0.000	0.000	0.000
173	A	177	VAL	0	-0.025	-0.015	46.779	0.001	0.001	0.000	0.000	0.000
174	A	178	SER	0	-0.003	-0.017	49.648	-0.004	-0.004	0.000	0.000	0.000
175	A	179	ASP	-1	-0.766	-0.858	45.847	-0.109	-0.109	0.000	0.000	0.000
176	A	180	THR	0	-0.027	-0.027	48.928	0.001	0.001	0.000	0.000	0.000
177	A	181	VAL	0	0.009	0.007	49.964	0.002	0.002	0.000	0.000	0.000
178	A	182	PHE	0	0.043	0.033	47.643	-0.004	-0.004	0.000	0.000	0.000
179	A	183	SER	0	0.023	0.008	43.137	-0.003	-0.003	0.000	0.000	0.000
180	A	184	MET	0	-0.021	-0.008	39.822	-0.002	-0.002	0.000	0.000	0.000
181	A	185	ASP	-1	-0.853	-0.913	44.778	-0.122	-0.122	0.000	0.000	0.000
182	A	186	GLY	0	0.024	0.005	48.467	0.003	0.003	0.000	0.000	0.000
183	A	187	ASP	-1	-0.793	-0.867	50.703	-0.091	-0.091	0.000	0.000	0.000
184	A	188	ILE	0	-0.014	-0.025	52.455	-0.002	-0.002	0.000	0.000	0.000
185	A	189	ALA	0	0.036	0.030	53.191	0.001	0.001	0.000	0.000	0.000
186	A	190	PRO	0	0.006	0.013	55.137	0.003	0.003	0.000	0.000	0.000
187	A	191	LEU	0	-0.011	-0.026	54.737	0.001	0.001	0.000	0.000	0.000
188	A	192	PRO	0	0.021	0.002	58.558	0.001	0.001	0.000	0.000	0.000
189	A	193	ARG	1	0.879	0.941	61.404	0.064	0.064	0.000	0.000	0.000
190	A	194	LEU	0	-0.001	-0.010	54.965	-0.001	-0.001	0.000	0.000	0.000
191	A	195	LEU	0	0.004	-0.002	58.992	0.000	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.884	-0.934	60.898	-0.057	-0.057	0.000	0.000	0.000
193	A	197	LEU	0	-0.013	0.000	59.856	0.001	0.001	0.000	0.000	0.000
194	A	198	ALA	0	0.002	-0.007	58.412	0.000	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.870	-0.907	59.912	-0.052	-0.052	0.000	0.000	0.000
196	A	200	GLN	0	-0.109	-0.046	63.312	0.002	0.002	0.000	0.000	0.000
197	A	201	HIS	0	-0.046	-0.029	60.125	0.000	0.000	0.000	0.000	0.000
198	A	202	GLY	0	-0.040	-0.003	60.798	-0.001	-0.001	0.000	0.000	0.000
199	A	203	ALA	0	-0.033	-0.007	56.525	-0.001	-0.001	0.000	0.000	0.000
200	A	204	TRP	0	-0.021	-0.012	53.631	0.002	0.002	0.000	0.000	0.000
201	A	205	LEU	0	0.005	0.005	54.215	-0.003	-0.003	0.000	0.000	0.000
202	A	206	ILE	0	-0.023	-0.006	48.475	0.002	0.002	0.000	0.000	0.000
203	A	207	VAL	0	0.010	-0.012	51.121	-0.003	-0.003	0.000	0.000	0.000
204	A	208	ASP	-1	-0.789	-0.890	45.017	-0.094	-0.094	0.000	0.000	0.000
205	A	209	ASP	-1	-0.744	-0.877	48.615	-0.074	-0.074	0.000	0.000	0.000
206	A	210	ALA	0	-0.082	-0.036	45.016	0.002	0.002	0.000	0.000	0.000
207	A	211	HIS	0	-0.008	-0.012	43.377	0.000	0.000	0.000	0.000	0.000
208	A	212	GLY	0	0.053	0.031	48.611	0.001	0.001	0.000	0.000	0.000
209	A	213	PHE	0	-0.001	-0.013	49.818	0.004	0.004	0.000	0.000	0.000
210	A	214	GLY	0	0.007	0.012	51.379	-0.002	-0.002	0.000	0.000	0.000
211	A	215	VAL	0	-0.037	-0.046	52.370	0.003	0.003	0.000	0.000	0.000
212	A	216	LEU	0	-0.014	0.015	54.730	0.001	0.001	0.000	0.000	0.000
213	A	217	GLY	0	0.060	0.033	57.271	0.001	0.001	0.000	0.000	0.000
214	A	218	PRO	0	-0.003	-0.007	60.435	0.000	0.000	0.000	0.000	0.000
215	A	219	GLN	0	0.025	0.026	60.874	-0.001	-0.001	0.000	0.000	0.000
216	A	220	GLY	0	0.018	0.005	57.216	0.000	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.809	0.894	55.926	0.043	0.043	0.000	0.000	0.000
218	A	222	GLY	0	0.032	0.021	55.007	-0.001	-0.001	0.000	0.000	0.000
219	A	223	ALA	0	0.001	-0.014	54.931	0.002	0.002	0.000	0.000	0.000
220	A	224	ILE	0	0.004	0.002	54.778	0.001	0.001	0.000	0.000	0.000
221	A	225	ALA	0	0.013	0.014	58.315	0.002	0.002	0.000	0.000	0.000
222	A	226	GLN	0	-0.018	-0.028	58.728	0.000	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.057	-0.018	60.498	0.001	0.001	0.000	0.000	0.000
224	A	228	ALA	0	-0.040	-0.017	62.193	0.001	0.001	0.000	0.000	0.000
225	A	229	LEU	0	-0.001	0.012	59.611	0.001	0.001	0.000	0.000	0.000
226	A	230	ARG	1	0.753	0.843	63.009	0.043	0.043	0.000	0.000	0.000
227	A	231	SER	0	-0.006	-0.030	61.960	0.000	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.010	-0.005	61.057	-0.001	-0.001	0.000	0.000	0.000
229	A	233	ASN	0	-0.006	-0.012	59.018	0.001	0.001	0.000	0.000	0.000
230	A	234	LEU	0	-0.031	0.000	56.955	-0.003	-0.003	0.000	0.000	0.000
231	A	235	ILE	0	-0.032	-0.019	51.475	0.002	0.002	0.000	0.000	0.000
232	A	236	SER	0	0.002	0.017	52.518	-0.003	-0.003	0.000	0.000	0.000
233	A	237	ILE	0	0.012	0.000	46.177	0.001	0.001	0.000	0.000	0.000
234	A	238	GLY	0	0.051	0.039	47.839	0.000	0.000	0.000	0.000	0.000
235	A	239	THR	0	-0.067	-0.034	42.812	-0.003	-0.003	0.000	0.000	0.000
236	A	240	LEU	0	0.026	0.012	44.335	0.002	0.002	0.000	0.000	0.000
237	A	241	ASP	-1	-0.861	-0.910	40.858	-0.099	-0.099	0.000	0.000	0.000
238	A	242	LYS	1	0.806	0.884	41.536	0.101	0.101	0.000	0.000	0.000
239	A	243	ALA	0	0.010	0.011	45.269	0.003	0.003	0.000	0.000	0.000
240	A	244	ALA	0	0.032	0.017	47.885	0.003	0.003	0.000	0.000	0.000
241	A	245	GLY	0	0.016	0.028	45.760	0.003	0.003	0.000	0.000	0.000
242	A	246	VAL	0	-0.010	-0.012	43.486	0.002	0.002	0.000	0.000	0.000
243	A	247	SER	0	-0.058	-0.035	40.007	-0.005	-0.005	0.000	0.000	0.000
244	A	248	GLY	0	0.033	0.030	41.101	0.005	0.005	0.000	0.000	0.000
245	A	249	ALA	0	-0.056	-0.041	42.480	-0.004	-0.004	0.000	0.000	0.000
246	A	250	PHE	0	0.015	0.015	44.591	0.004	0.004	0.000	0.000	0.000
247	A	251	VAL	0	-0.003	0.008	46.991	-0.004	-0.004	0.000	0.000	0.000
248	A	252	ALA	0	0.022	0.001	49.610	0.003	0.003	0.000	0.000	0.000
249	A	253	ALA	0	0.052	0.017	53.455	-0.002	-0.002	0.000	0.000	0.000
250	A	254	HIS	0	0.096	0.058	56.164	0.001	0.001	0.000	0.000	0.000
251	A	255	GLU	-1	-0.848	-0.922	57.280	-0.039	-0.039	0.000	0.000	0.000
252	A	256	THR	0	-0.036	-0.022	57.100	0.000	0.000	0.000	0.000	0.000
253	A	257	VAL	0	0.016	0.015	53.657	-0.001	-0.001	0.000	0.000	0.000
254	A	258	ILE	0	-0.020	0.001	52.300	-0.002	-0.002	0.000	0.000	0.000
255	A	259	GLU	-1	-0.754	-0.865	52.241	-0.043	-0.043	0.000	0.000	0.000
256	A	260	TRP	0	0.026	-0.001	51.369	0.002	0.002	0.000	0.000	0.000
257	A	261	LEU	0	-0.008	-0.013	48.409	-0.002	-0.002	0.000	0.000	0.000
258	A	262	VAL	0	-0.030	-0.008	48.171	-0.002	-0.002	0.000	0.000	0.000
259	A	263	GLN	0	-0.082	-0.045	48.330	0.000	0.000	0.000	0.000	0.000
260	A	264	ARG	1	0.783	0.905	48.060	0.054	0.054	0.000	0.000	0.000
261	A	265	ALA	0	0.022	0.027	44.332	-0.005	-0.005	0.000	0.000	0.000
262	A	266	ARG	1	0.819	0.903	40.212	0.086	0.086	0.000	0.000	0.000
263	A	267	PRO	0	0.083	0.025	41.185	-0.002	-0.002	0.000	0.000	0.000
264	A	268	TYR	0	0.004	0.004	36.260	0.003	0.003	0.000	0.000	0.000
265	A	269	ILE	0	-0.021	-0.009	38.168	-0.001	-0.001	0.000	0.000	0.000
266	A	270	PHE	0	0.058	0.033	39.828	-0.001	-0.001	0.000	0.000	0.000
267	A	271	THR	0	-0.134	-0.066	37.345	0.003	0.003	0.000	0.000	0.000
268	A	272	THR	0	-0.024	-0.009	36.202	-0.001	-0.001	0.000	0.000	0.000
269	A	273	ALA	0	0.060	0.032	38.122	-0.003	-0.003	0.000	0.000	0.000
270	A	274	SER	0	0.013	0.011	38.750	0.003	0.003	0.000	0.000	0.000
271	A	275	VAL	0	0.024	0.012	38.403	0.004	0.004	0.000	0.000	0.000
272	A	276	PRO	0	0.046	0.022	40.991	-0.002	-0.002	0.000	0.000	0.000
273	A	277	ALA	0	-0.013	-0.002	43.267	0.000	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.016	0.005	42.274	0.000	0.000	0.000	0.000	0.000
275	A	279	ALA	0	0.034	0.029	44.412	-0.001	-0.001	0.000	0.000	0.000
276	A	280	HIS	0	0.019	-0.008	46.995	0.000	0.000	0.000	0.000	0.000
277	A	281	ALA	0	-0.008	-0.004	46.648	0.001	0.001	0.000	0.000	0.000
278	A	282	VAL	0	0.032	0.009	46.630	-0.001	-0.001	0.000	0.000	0.000
279	A	283	SER	0	0.008	-0.017	49.367	0.000	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.101	-0.054	51.834	0.002	0.002	0.000	0.000	0.000
281	A	285	SER	0	-0.008	-0.030	49.985	0.001	0.001	0.000	0.000	0.000
282	A	286	LEU	0	0.025	0.010	52.422	0.000	0.000	0.000	0.000	0.000
283	A	287	ARG	1	0.936	0.975	54.666	0.038	0.038	0.000	0.000	0.000
284	A	288	ILE	0	-0.065	-0.010	53.258	0.001	0.001	0.000	0.000	0.000
285	A	289	ILE	0	-0.021	-0.016	51.653	0.000	0.000	0.000	0.000	0.000
286	A	290	GLY	0	0.032	0.013	56.116	-0.001	-0.001	0.000	0.000	0.000
287	A	291	GLY	0	0.020	0.015	59.245	0.002	0.002	0.000	0.000	0.000
288	A	292	GLU	-1	-0.907	-0.959	61.106	-0.040	-0.040	0.000	0.000	0.000
289	A	293	GLU	-1	-0.796	-0.873	56.428	-0.047	-0.047	0.000	0.000	0.000
290	A	294	GLY	0	0.037	0.025	57.314	-0.002	-0.002	0.000	0.000	0.000
291	A	295	ASP	-1	-0.793	-0.901	58.260	-0.050	-0.050	0.000	0.000	0.000
292	A	296	ALA	0	-0.036	-0.008	61.188	-0.001	-0.001	0.000	0.000	0.000
293	A	297	ARG	1	0.750	0.851	52.698	0.053	0.053	0.000	0.000	0.000
294	A	298	ARG	1	0.781	0.877	56.633	0.051	0.051	0.000	0.000	0.000
295	A	299	ALA	0	0.002	0.002	58.506	-0.001	-0.001	0.000	0.000	0.000
296	A	300	HIS	0	-0.035	-0.023	56.458	0.001	0.001	0.000	0.000	0.000
297	A	301	LEU	0	0.013	0.002	53.060	-0.002	-0.002	0.000	0.000	0.000
298	A	302	GLN	0	0.011	0.001	56.897	-0.003	-0.003	0.000	0.000	0.000
299	A	303	GLN	0	-0.044	-0.015	59.407	0.000	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.057	-0.018	54.138	-0.001	-0.001	0.000	0.000	0.000
301	A	305	ILE	0	0.003	0.015	54.620	-0.002	-0.002	0.000	0.000	0.000
302	A	306	GLY	0	-0.005	0.004	56.642	-0.002	-0.002	0.000	0.000	0.000
303	A	307	ARG	1	0.750	0.844	58.160	0.063	0.063	0.000	0.000	0.000
304	A	308	THR	0	-0.011	-0.026	52.528	-0.002	-0.002	0.000	0.000	0.000
305	A	309	ARG	1	0.831	0.889	55.722	0.071	0.071	0.000	0.000	0.000
306	A	310	ALA	0	-0.031	-0.010	57.256	-0.001	-0.001	0.000	0.000	0.000
307	A	311	MET	0	-0.016	0.008	54.343	-0.002	-0.002	0.000	0.000	0.000
308	A	312	LEU	0	0.009	0.001	51.309	-0.002	-0.002	0.000	0.000	0.000
309	A	313	LYS	1	0.863	0.925	54.640	0.076	0.076	0.000	0.000	0.000
310	A	314	ALA	0	0.012	0.028	57.543	0.001	0.001	0.000	0.000	0.000
311	A	315	THR	0	-0.036	-0.018	52.477	-0.002	-0.002	0.000	0.000	0.000
312	A	316	PRO	0	-0.015	-0.016	52.569	0.001	0.001	0.000	0.000	0.000
313	A	317	TRP	0	-0.002	0.005	48.408	-0.002	-0.002	0.000	0.000	0.000
314	A	318	LEU	0	0.005	0.008	51.122	0.004	0.004	0.000	0.000	0.000
315	A	319	PRO	0	0.001	-0.004	51.066	-0.004	-0.004	0.000	0.000	0.000
316	A	320	VAL	0	-0.001	0.011	49.390	0.000	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.812	-0.870	52.549	-0.073	-0.073	0.000	0.000	0.000
318	A	322	SER	0	-0.027	-0.027	52.097	0.003	0.003	0.000	0.000	0.000
319	A	323	HIS	0	-0.029	-0.023	54.385	0.004	0.004	0.000	0.000	0.000
320	A	324	THR	0	-0.007	-0.015	52.183	0.002	0.002	0.000	0.000	0.000
321	A	325	ALA	0	0.028	0.011	50.432	-0.001	-0.001	0.000	0.000	0.000
322	A	326	VAL	0	-0.021	0.010	46.652	-0.002	-0.002	0.000	0.000	0.000
323	A	327	GLN	0	-0.009	-0.009	48.843	0.003	0.003	0.000	0.000	0.000
324	A	328	PRO	0	-0.001	-0.001	46.833	-0.003	-0.003	0.000	0.000	0.000
325	A	329	LEU	0	0.002	0.000	47.362	0.004	0.004	0.000	0.000	0.000
326	A	330	ILE	0	-0.033	-0.017	46.480	-0.008	-0.008	0.000	0.000	0.000
327	A	331	ILE	0	-0.029	-0.015	44.161	0.004	0.004	0.000	0.000	0.000
328	A	332	GLY	0	0.011	0.015	44.674	0.002	0.002	0.000	0.000	0.000
329	A	333	ALA	0	0.001	0.000	40.915	-0.007	-0.007	0.000	0.000	0.000
330	A	334	ASN	0	-0.019	-0.014	35.202	0.014	0.014	0.000	0.000	0.000
331	A	335	ASP	-1	-0.807	-0.910	37.391	-0.177	-0.177	0.000	0.000	0.000
332	A	336	ALA	0	0.062	0.025	38.260	0.003	0.003	0.000	0.000	0.000
333	A	337	THR	0	-0.022	-0.028	39.803	0.007	0.007	0.000	0.000	0.000
334	A	338	LEU	0	-0.060	-0.031	34.316	0.003	0.003	0.000	0.000	0.000
335	A	339	GLU	-1	-0.950	-0.963	38.452	-0.135	-0.135	0.000	0.000	0.000
336	A	340	ILE	0	0.037	0.029	40.579	0.007	0.007	0.000	0.000	0.000
337	A	341	ALA	0	0.013	0.003	39.581	0.005	0.005	0.000	0.000	0.000
338	A	342	ALA	0	0.005	0.003	38.120	0.005	0.005	0.000	0.000	0.000
339	A	343	THR	0	-0.042	-0.031	39.927	0.006	0.006	0.000	0.000	0.000
340	A	344	LEU	0	0.023	0.027	43.586	0.006	0.006	0.000	0.000	0.000
341	A	345	ASP	-1	-0.727	-0.830	38.735	-0.133	-0.133	0.000	0.000	0.000
342	A	346	ARG	1	0.867	0.935	39.842	0.132	0.132	0.000	0.000	0.000
343	A	347	ALA	0	0.022	0.022	42.979	0.005	0.005	0.000	0.000	0.000
344	A	348	GLY	0	-0.046	-0.014	44.260	0.006	0.006	0.000	0.000	0.000
345	A	349	LEU	0	-0.044	-0.016	44.656	0.004	0.004	0.000	0.000	0.000
346	A	350	TRP	0	0.037	0.013	37.062	-0.005	-0.005	0.000	0.000	0.000
347	A	351	VAL	0	0.028	0.005	42.066	0.003	0.003	0.000	0.000	0.000
348	A	352	PRO	0	-0.051	-0.018	39.128	-0.008	-0.008	0.000	0.000	0.000
349	A	353	ALA	0	0.077	0.045	37.642	0.004	0.004	0.000	0.000	0.000
350	A	354	ILE	0	-0.034	-0.013	37.559	-0.014	-0.014	0.000	0.000	0.000
351	A	355	ARG	1	0.817	0.890	32.996	0.212	0.212	0.000	0.000	0.000
352	A	356	PRO	0	0.027	0.040	36.565	-0.005	-0.005	0.000	0.000	0.000
353	A	357	PRO	0	-0.010	-0.017	33.630	-0.013	-0.013	0.000	0.000	0.000
354	A	358	THR	0	-0.042	-0.025	35.959	0.004	0.004	0.000	0.000	0.000
355	A	359	VAL	0	0.047	0.034	38.054	0.009	0.009	0.000	0.000	0.000
356	A	360	PRO	0	0.074	0.033	40.448	-0.010	-0.010	0.000	0.000	0.000
357	A	361	THR	0	0.011	-0.002	39.979	-0.001	-0.001	0.000	0.000	0.000
358	A	362	GLY	0	0.023	0.025	41.678	0.006	0.006	0.000	0.000	0.000
359	A	363	THR	0	-0.017	-0.019	43.386	0.009	0.009	0.000	0.000	0.000
360	A	364	SER	0	-0.001	-0.004	39.392	0.001	0.001	0.000	0.000	0.000
361	A	365	ARG	1	0.817	0.888	41.806	0.136	0.136	0.000	0.000	0.000
362	A	366	LEU	0	0.032	0.021	42.211	-0.007	-0.007	0.000	0.000	0.000
363	A	367	ARG	1	0.807	0.888	42.450	0.119	0.119	0.000	0.000	0.000
364	A	368	ILE	0	0.025	0.021	44.240	-0.002	-0.002	0.000	0.000	0.000
365	A	369	SER	0	-0.056	-0.040	44.824	0.001	0.001	0.000	0.000	0.000
366	A	370	LEU	0	-0.017	-0.006	46.852	0.001	0.001	0.000	0.000	0.000
367	A	371	SER	0	0.009	-0.025	48.681	0.000	0.000	0.000	0.000	0.000
368	A	372	ALA	0	-0.033	-0.003	50.745	0.001	0.001	0.000	0.000	0.000
369	A	373	ALA	0	0.012	0.004	50.170	0.003	0.003	0.000	0.000	0.000
370	A	374	HIS	0	-0.044	-0.016	47.844	0.003	0.003	0.000	0.000	0.000
371	A	375	SER	0	-0.011	-0.028	52.750	0.003	0.003	0.000	0.000	0.000
372	A	376	GLN	0	0.080	0.010	55.520	-0.003	-0.003	0.000	0.000	0.000
373	A	377	ALA	0	0.057	0.043	56.252	-0.001	-0.001	0.000	0.000	0.000
374	A	378	ASP	-1	-0.804	-0.868	51.443	-0.069	-0.069	0.000	0.000	0.000
375	A	379	LEU	0	-0.006	0.000	52.520	-0.004	-0.004	0.000	0.000	0.000
376	A	380	ASP	-1	-0.803	-0.882	54.709	-0.060	-0.060	0.000	0.000	0.000
377	A	381	ARG	1	0.903	0.960	49.582	0.071	0.071	0.000	0.000	0.000
378	A	382	LEU	0	0.007	-0.004	48.828	-0.003	-0.003	0.000	0.000	0.000
379	A	383	GLU	-1	-0.801	-0.905	51.526	-0.071	-0.071	0.000	0.000	0.000
380	A	384	ALA	0	0.027	0.013	53.920	-0.001	-0.001	0.000	0.000	0.000
381	A	385	GLY	0	-0.028	-0.004	49.966	-0.001	-0.001	0.000	0.000	0.000
382	A	386	LEU	0	-0.006	-0.012	49.212	-0.003	-0.003	0.000	0.000	0.000
383	A	387	GLN	0	-0.050	-0.022	51.626	0.000	0.000	0.000	0.000	0.000
384	A	388	GLN	0	-0.104	-0.055	51.462	0.001	0.001	0.000	0.000	0.000
385	A	389	LEU	0	-0.074	-0.030	46.372	-0.004	-0.004	0.000	0.000	0.000

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