FMO DATABASE

FMODB ID: Z647N

Calculation Name: 2P5Z-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P5Z

Chain ID: X

ChEMBL ID:

UniProt ID: A0A0H2

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	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	366
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5832041.266638
FMO2-HF: Nuclear repulsion	5687378.833493
FMO2-HF: Total energy	-144662.433145
FMO2-MP2: Total energy	-145091.13576

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(X:15:HIS)

Summations of interaction energy for fragment #1(X:15: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.
-30.462	-14.184	14.75	-10.71	-20.318	-0.021

Interaction energy analysis for fragmet #1(X:15:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	X	17	LEU	0	0.052	0.026	3.801	-1.839	-0.135	-0.026	-0.764	-0.914	0.003
4	X	18	LYS	1	0.904	0.960	6.414	-0.025	-0.025	0.000	0.000	0.000	0.000
5	X	19	ILE	0	0.091	0.042	10.032	-0.103	-0.103	0.000	0.000	0.000	0.000
6	X	20	ARG	1	0.824	0.889	12.834	0.164	0.164	0.000	0.000	0.000	0.000
7	X	21	GLY	0	0.023	0.008	16.192	-0.017	-0.017	0.000	0.000	0.000	0.000
8	X	22	LEU	0	-0.021	0.007	13.330	0.007	0.007	0.000	0.000	0.000	0.000
9	X	23	GLN	0	-0.025	-0.017	16.182	0.043	0.043	0.000	0.000	0.000	0.000
10	X	24	SER	0	-0.037	-0.041	15.837	0.039	0.039	0.000	0.000	0.000	0.000
11	X	25	PRO	0	0.005	0.021	12.921	-0.020	-0.020	0.000	0.000	0.000	0.000
12	X	26	VAL	0	0.005	0.014	8.005	-0.059	-0.059	0.000	0.000	0.000	0.000
13	X	27	ASP	-1	-0.862	-0.918	7.350	0.639	0.639	0.000	0.000	0.000	0.000
14	X	28	VAL	0	-0.021	-0.018	2.911	-0.815	-0.020	0.223	-0.179	-0.839	0.000
15	X	29	LEU	0	-0.008	0.010	5.227	0.481	0.481	0.000	0.000	0.000	0.000
16	X	30	THR	0	-0.029	-0.052	6.433	0.408	0.408	0.000	0.000	0.000	0.000
17	X	31	PHE	0	0.020	-0.002	2.696	-3.044	-1.359	1.739	-0.667	-2.756	0.001
18	X	32	GLU	-1	-0.835	-0.897	7.337	-0.784	-0.784	0.000	0.000	0.000	0.000
19	X	33	GLY	0	-0.011	-0.004	8.718	0.030	0.030	0.000	0.000	0.000	0.000
20	X	34	ARG	1	0.745	0.842	9.598	0.934	0.934	0.000	0.000	0.000	0.000
21	X	35	GLU	-1	-0.747	-0.825	9.289	-2.116	-2.116	0.000	0.000	0.000	0.000
22	X	36	GLN	0	0.000	-0.009	13.650	-0.014	-0.014	0.000	0.000	0.000	0.000
23	X	37	LEU	0	0.001	0.014	17.061	0.017	0.017	0.000	0.000	0.000	0.000
24	X	38	SER	0	-0.045	-0.042	19.835	0.020	0.020	0.000	0.000	0.000	0.000
25	X	39	THR	0	0.010	0.015	18.510	0.060	0.060	0.000	0.000	0.000	0.000
26	X	40	PRO	0	-0.016	0.005	17.783	-0.053	-0.053	0.000	0.000	0.000	0.000
27	X	41	PHE	0	-0.036	-0.011	11.553	-0.029	-0.029	0.000	0.000	0.000	0.000
28	X	42	ARG	1	0.974	0.984	13.187	0.665	0.665	0.000	0.000	0.000	0.000
29	X	43	TYR	0	-0.070	-0.061	5.448	-0.376	-0.376	0.000	0.000	0.000	0.000
30	X	44	ASP	-1	-0.783	-0.841	10.394	-0.530	-0.530	0.000	0.000	0.000	0.000
31	X	45	ILE	0	0.009	-0.008	5.578	-0.056	-0.056	0.000	0.000	0.000	0.000
32	X	46	GLN	0	-0.001	-0.019	8.189	0.162	0.162	0.000	0.000	0.000	0.000
33	X	47	PHE	0	-0.054	-0.028	7.391	-0.018	-0.018	0.000	0.000	0.000	0.000
34	X	48	THR	0	-0.014	-0.005	9.132	0.033	0.033	0.000	0.000	0.000	0.000
35	X	49	SER	0	0.017	-0.023	11.202	-0.004	-0.004	0.000	0.000	0.000	0.000
36	X	50	SER	0	0.046	0.008	14.007	0.005	0.005	0.000	0.000	0.000	0.000
37	X	51	ASP	-1	-0.791	-0.858	17.062	0.054	0.054	0.000	0.000	0.000	0.000
38	X	52	LYS	1	0.811	0.900	18.098	-0.139	-0.139	0.000	0.000	0.000	0.000
39	X	53	ALA	0	-0.017	-0.015	20.498	-0.012	-0.012	0.000	0.000	0.000	0.000
40	X	54	ILE	0	-0.005	0.019	15.447	-0.006	-0.006	0.000	0.000	0.000	0.000
41	X	55	ALA	0	0.021	0.019	19.562	-0.015	-0.015	0.000	0.000	0.000	0.000
42	X	56	PRO	0	0.042	0.027	19.935	-0.012	-0.012	0.000	0.000	0.000	0.000
43	X	57	GLU	-1	-0.861	-0.933	20.451	-0.093	-0.093	0.000	0.000	0.000	0.000
44	X	58	SER	0	-0.078	-0.050	19.116	0.007	0.007	0.000	0.000	0.000	0.000
45	X	59	VAL	0	-0.041	-0.030	15.105	-0.008	-0.008	0.000	0.000	0.000	0.000
46	X	60	LEU	0	-0.035	-0.021	17.267	-0.039	-0.039	0.000	0.000	0.000	0.000
47	X	61	MET	0	-0.058	-0.037	18.944	0.021	0.021	0.000	0.000	0.000	0.000
48	X	62	GLN	0	-0.003	0.026	16.746	0.010	0.010	0.000	0.000	0.000	0.000
49	X	63	ASP	-1	-0.826	-0.898	15.921	-0.254	-0.254	0.000	0.000	0.000	0.000
50	X	64	GLY	0	0.016	-0.007	11.993	0.041	0.041	0.000	0.000	0.000	0.000
51	X	65	ALA	0	-0.049	-0.024	9.924	-0.012	-0.012	0.000	0.000	0.000	0.000
52	X	66	PHE	0	0.023	0.012	2.599	-3.123	-0.918	1.788	-1.265	-2.728	-0.009
53	X	67	SER	0	-0.028	-0.012	4.472	-0.095	0.130	-0.001	-0.070	-0.154	0.000
54	X	68	LEU	0	0.041	0.035	1.877	-4.893	-2.383	8.470	-4.165	-6.815	-0.022
55	X	69	THR	0	-0.009	-0.018	2.746	-9.617	-6.976	0.550	-1.256	-1.935	0.020
56	X	70	ALA	0	0.051	0.038	4.795	-0.446	-0.356	-0.001	-0.007	-0.082	0.000
57	X	81	ALA	0	-0.048	-0.043	6.491	0.377	0.377	0.000	0.000	0.000	0.000
58	X	82	LEU	0	-0.017	0.003	6.997	-0.285	-0.285	0.000	0.000	0.000	0.000
59	X	83	ARG	1	0.838	0.888	6.981	2.255	2.255	0.000	0.000	0.000	0.000
60	X	84	THR	0	-0.047	-0.031	6.250	-0.199	-0.199	0.000	0.000	0.000	0.000
61	X	85	LEU	0	-0.020	0.005	6.359	0.088	0.088	0.000	0.000	0.000	0.000
62	X	86	HIS	0	-0.008	-0.021	9.286	0.150	0.150	0.000	0.000	0.000	0.000
63	X	87	GLY	0	0.031	0.005	12.435	-0.035	-0.035	0.000	0.000	0.000	0.000
64	X	88	VAL	0	0.011	0.008	14.502	0.059	0.059	0.000	0.000	0.000	0.000
65	X	89	ILE	0	-0.005	0.003	11.736	-0.087	-0.087	0.000	0.000	0.000	0.000
66	X	90	THR	0	-0.045	-0.035	15.364	0.066	0.066	0.000	0.000	0.000	0.000
67	X	91	GLY	0	-0.007	-0.011	16.220	0.039	0.039	0.000	0.000	0.000	0.000
68	X	92	PHE	0	0.012	-0.004	15.494	-0.044	-0.044	0.000	0.000	0.000	0.000
69	X	93	LYS	1	0.845	0.909	15.999	0.317	0.317	0.000	0.000	0.000	0.000
70	X	94	HIS	0	0.047	0.027	16.335	-0.018	-0.018	0.000	0.000	0.000	0.000
71	X	95	LEU	0	-0.092	-0.049	14.243	0.000	0.000	0.000	0.000	0.000	0.000
72	X	96	SER	0	0.008	-0.003	17.771	0.002	0.002	0.000	0.000	0.000	0.000
73	X	97	SER	0	0.007	0.000	18.576	0.000	0.000	0.000	0.000	0.000	0.000
74	X	98	SER	0	-0.002	0.013	18.353	-0.013	-0.013	0.000	0.000	0.000	0.000
75	X	99	GLN	0	0.023	0.013	21.035	-0.024	-0.024	0.000	0.000	0.000	0.000
76	X	100	ASP	-1	-0.884	-0.949	19.958	0.203	0.203	0.000	0.000	0.000	0.000
77	X	101	GLU	-1	-0.889	-0.925	14.128	0.315	0.315	0.000	0.000	0.000	0.000
78	X	102	ALA	0	-0.009	0.008	16.370	-0.022	-0.022	0.000	0.000	0.000	0.000
79	X	103	ARG	1	0.901	0.954	12.738	0.020	0.020	0.000	0.000	0.000	0.000
80	X	104	TYR	0	0.008	-0.022	12.825	-0.026	-0.026	0.000	0.000	0.000	0.000
81	X	105	GLU	-1	-0.832	-0.904	11.838	-0.335	-0.335	0.000	0.000	0.000	0.000
82	X	106	VAL	0	0.005	0.011	10.075	0.037	0.037	0.000	0.000	0.000	0.000
83	X	107	ARG	1	0.809	0.899	11.355	0.425	0.425	0.000	0.000	0.000	0.000
84	X	108	LEU	0	-0.033	-0.007	9.012	0.037	0.037	0.000	0.000	0.000	0.000
85	X	109	GLU	-1	-0.815	-0.918	12.309	-0.622	-0.622	0.000	0.000	0.000	0.000
86	X	110	PRO	0	0.017	0.031	14.787	0.046	0.046	0.000	0.000	0.000	0.000
87	X	111	ARG	1	0.839	0.873	16.321	0.347	0.347	0.000	0.000	0.000	0.000
88	X	112	MET	0	0.004	0.017	19.795	0.016	0.016	0.000	0.000	0.000	0.000
89	X	113	ALA	0	0.027	0.015	18.767	0.023	0.023	0.000	0.000	0.000	0.000
90	X	114	LEU	0	0.011	-0.002	20.806	0.029	0.029	0.000	0.000	0.000	0.000
91	X	115	LEU	0	-0.016	-0.001	23.232	0.029	0.029	0.000	0.000	0.000	0.000
92	X	116	THR	0	-0.015	-0.011	24.522	0.008	0.008	0.000	0.000	0.000	0.000
93	X	117	ARG	1	0.906	0.946	24.202	0.221	0.221	0.000	0.000	0.000	0.000
94	X	118	SER	0	-0.065	-0.040	27.819	0.015	0.015	0.000	0.000	0.000	0.000
95	X	119	ARG	1	0.863	0.918	31.000	0.178	0.178	0.000	0.000	0.000	0.000
96	X	120	GLN	0	-0.022	0.000	33.714	0.003	0.003	0.000	0.000	0.000	0.000
97	X	121	ASN	0	0.023	0.016	36.841	-0.013	-0.013	0.000	0.000	0.000	0.000
98	X	122	ALA	0	0.001	-0.005	38.408	0.005	0.005	0.000	0.000	0.000	0.000
99	X	123	ILE	0	-0.010	0.009	40.421	-0.005	-0.005	0.000	0.000	0.000	0.000
100	X	124	TYR	0	-0.023	-0.009	36.331	0.002	0.002	0.000	0.000	0.000	0.000
101	X	125	GLN	0	0.009	-0.015	41.398	0.002	0.002	0.000	0.000	0.000	0.000
102	X	126	ASN	0	-0.001	-0.018	43.759	0.000	0.000	0.000	0.000	0.000	0.000
103	X	127	GLN	0	-0.045	-0.012	39.005	-0.003	-0.003	0.000	0.000	0.000	0.000
104	X	128	THR	0	0.044	0.030	37.647	-0.004	-0.004	0.000	0.000	0.000	0.000
105	X	129	VAL	0	0.026	-0.002	33.235	0.000	0.000	0.000	0.000	0.000	0.000
106	X	130	PRO	0	0.058	0.018	32.533	-0.005	-0.005	0.000	0.000	0.000	0.000
107	X	131	GLN	0	0.048	0.054	33.045	-0.005	-0.005	0.000	0.000	0.000	0.000
108	X	132	ILE	0	0.026	0.021	34.494	0.001	0.001	0.000	0.000	0.000	0.000
109	X	133	VAL	0	-0.006	-0.002	28.827	-0.002	-0.002	0.000	0.000	0.000	0.000
110	X	134	GLU	-1	-0.795	-0.894	30.488	-0.165	-0.165	0.000	0.000	0.000	0.000
111	X	135	LYS	1	0.825	0.903	31.543	0.122	0.122	0.000	0.000	0.000	0.000
112	X	136	ILE	0	-0.028	-0.001	29.440	0.003	0.003	0.000	0.000	0.000	0.000
113	X	137	LEU	0	-0.018	-0.018	25.489	-0.004	-0.004	0.000	0.000	0.000	0.000
114	X	138	ARG	1	0.808	0.876	28.803	0.147	0.147	0.000	0.000	0.000	0.000
115	X	139	GLU	-1	-0.851	-0.888	31.013	-0.117	-0.117	0.000	0.000	0.000	0.000
116	X	140	ARG	1	0.927	0.959	30.060	0.163	0.163	0.000	0.000	0.000	0.000
117	X	141	HIS	0	-0.022	-0.022	26.465	-0.005	-0.005	0.000	0.000	0.000	0.000
118	X	142	GLN	0	-0.065	-0.003	26.860	-0.011	-0.011	0.000	0.000	0.000	0.000
119	X	143	MET	0	-0.011	0.013	22.445	-0.002	-0.002	0.000	0.000	0.000	0.000
120	X	144	ARG	1	0.947	0.942	26.205	0.124	0.124	0.000	0.000	0.000	0.000
121	X	145	GLY	0	-0.040	0.004	27.825	0.013	0.013	0.000	0.000	0.000	0.000
122	X	146	GLN	0	-0.042	-0.038	23.329	0.017	0.017	0.000	0.000	0.000	0.000
123	X	147	ASP	-1	-0.770	-0.884	22.112	-0.227	-0.227	0.000	0.000	0.000	0.000
124	X	148	PHE	0	-0.019	-0.005	22.232	-0.033	-0.033	0.000	0.000	0.000	0.000
125	X	149	VAL	0	0.046	0.027	24.286	0.025	0.025	0.000	0.000	0.000	0.000
126	X	150	PHE	0	-0.014	-0.006	26.037	-0.026	-0.026	0.000	0.000	0.000	0.000
127	X	151	ASN	0	-0.009	0.006	25.823	0.034	0.034	0.000	0.000	0.000	0.000
128	X	152	LEU	0	-0.046	-0.023	29.455	-0.012	-0.012	0.000	0.000	0.000	0.000
129	X	153	LYS	1	0.830	0.914	29.403	0.236	0.236	0.000	0.000	0.000	0.000
130	X	154	SER	0	-0.068	-0.048	34.341	0.014	0.014	0.000	0.000	0.000	0.000
131	X	155	GLU	-1	-0.937	-0.960	36.378	-0.122	-0.122	0.000	0.000	0.000	0.000
132	X	156	TYR	0	-0.082	-0.087	33.926	-0.003	-0.003	0.000	0.000	0.000	0.000
133	X	157	PRO	0	0.009	-0.001	38.984	0.005	0.005	0.000	0.000	0.000	0.000
134	X	158	ALA	0	0.006	0.006	41.012	-0.006	-0.006	0.000	0.000	0.000	0.000
135	X	159	ARG	1	0.907	0.949	38.134	0.153	0.153	0.000	0.000	0.000	0.000
136	X	160	GLU	-1	-0.823	-0.904	43.408	-0.090	-0.090	0.000	0.000	0.000	0.000
137	X	161	GLN	0	0.042	0.023	44.574	0.003	0.003	0.000	0.000	0.000	0.000
138	X	162	VAL	0	-0.036	-0.008	38.344	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	163	MET	0	-0.003	0.011	40.957	0.001	0.001	0.000	0.000	0.000	0.000
140	X	164	GLN	0	-0.028	-0.002	33.388	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	165	TYR	0	0.020	-0.015	38.204	0.009	0.009	0.000	0.000	0.000	0.000
142	X	166	GLY	0	0.014	0.013	37.605	-0.004	-0.004	0.000	0.000	0.000	0.000
143	X	167	GLU	-1	-0.804	-0.893	33.444	-0.189	-0.189	0.000	0.000	0.000	0.000
144	X	168	ASP	-1	-0.799	-0.877	28.593	-0.234	-0.234	0.000	0.000	0.000	0.000
145	X	169	ASP	-1	-0.706	-0.842	29.158	-0.188	-0.188	0.000	0.000	0.000	0.000
146	X	170	LEU	0	0.005	0.014	22.867	-0.003	-0.003	0.000	0.000	0.000	0.000
147	X	171	THR	0	-0.012	-0.013	27.130	-0.013	-0.013	0.000	0.000	0.000	0.000
148	X	172	PHE	0	-0.013	0.001	29.303	0.000	0.000	0.000	0.000	0.000	0.000
149	X	173	VAL	0	0.027	0.005	27.480	0.004	0.004	0.000	0.000	0.000	0.000
150	X	174	SER	0	-0.020	-0.026	26.310	-0.010	-0.010	0.000	0.000	0.000	0.000
151	X	175	ARG	1	0.806	0.878	28.307	0.181	0.181	0.000	0.000	0.000	0.000
152	X	176	LEU	0	-0.012	0.003	31.728	0.006	0.006	0.000	0.000	0.000	0.000
153	X	177	LEU	0	-0.006	-0.005	27.190	0.006	0.006	0.000	0.000	0.000	0.000
154	X	178	SER	0	-0.005	0.011	29.396	0.003	0.003	0.000	0.000	0.000	0.000
155	X	179	GLU	-1	-0.825	-0.901	30.870	-0.175	-0.175	0.000	0.000	0.000	0.000
156	X	180	VAL	0	-0.077	-0.041	33.353	0.011	0.011	0.000	0.000	0.000	0.000
157	X	181	GLY	0	-0.028	0.002	31.259	0.003	0.003	0.000	0.000	0.000	0.000
158	X	182	ILE	0	-0.026	-0.005	28.184	-0.008	-0.008	0.000	0.000	0.000	0.000
159	X	183	TRP	0	-0.050	-0.037	21.676	-0.025	-0.025	0.000	0.000	0.000	0.000
160	X	184	PHE	0	0.050	0.019	20.884	0.018	0.018	0.000	0.000	0.000	0.000
161	X	185	ARG	1	0.810	0.891	17.742	0.472	0.472	0.000	0.000	0.000	0.000
162	X	186	PHE	0	0.004	-0.003	15.183	0.050	0.050	0.000	0.000	0.000	0.000
163	X	187	ALA	0	0.042	0.041	15.434	-0.068	-0.068	0.000	0.000	0.000	0.000
164	X	188	THR	0	0.005	-0.008	11.977	0.030	0.030	0.000	0.000	0.000	0.000
165	X	189	ASP	-1	-0.748	-0.840	15.165	-0.083	-0.083	0.000	0.000	0.000	0.000
166	X	190	ALA	0	0.037	-0.002	15.633	0.021	0.021	0.000	0.000	0.000	0.000
167	X	191	ARG	1	0.861	0.908	16.651	0.146	0.146	0.000	0.000	0.000	0.000
168	X	192	LEU	0	-0.030	-0.024	19.380	0.035	0.035	0.000	0.000	0.000	0.000
169	X	193	LYS	1	0.788	0.912	14.263	-0.052	-0.052	0.000	0.000	0.000	0.000
170	X	194	ILE	0	0.009	0.010	16.144	-0.015	-0.015	0.000	0.000	0.000	0.000
171	X	195	GLU	-1	-0.814	-0.883	14.722	-0.443	-0.443	0.000	0.000	0.000	0.000
172	X	196	VAL	0	-0.008	-0.006	16.330	0.052	0.052	0.000	0.000	0.000	0.000
173	X	197	ILE	0	-0.013	-0.010	18.908	-0.052	-0.052	0.000	0.000	0.000	0.000
174	X	198	GLU	-1	-0.800	-0.868	20.670	-0.356	-0.356	0.000	0.000	0.000	0.000
175	X	199	PHE	0	-0.003	-0.019	22.813	-0.032	-0.032	0.000	0.000	0.000	0.000
176	X	200	TYR	0	-0.022	-0.038	22.492	0.037	0.037	0.000	0.000	0.000	0.000
177	X	201	ASP	-1	-0.691	-0.804	27.430	-0.220	-0.220	0.000	0.000	0.000	0.000
178	X	202	ASP	-1	-0.766	-0.844	29.288	-0.226	-0.226	0.000	0.000	0.000	0.000
179	X	203	GLN	0	0.034	-0.011	27.305	-0.018	-0.018	0.000	0.000	0.000	0.000
180	X	204	SER	0	-0.102	-0.073	27.017	-0.011	-0.011	0.000	0.000	0.000	0.000
181	X	205	GLY	0	-0.005	-0.016	25.557	0.007	0.007	0.000	0.000	0.000	0.000
182	X	206	TYR	0	-0.061	-0.024	22.397	-0.031	-0.031	0.000	0.000	0.000	0.000
183	X	207	GLU	-1	-0.828	-0.890	17.379	-0.503	-0.503	0.000	0.000	0.000	0.000
184	X	208	ARG	1	0.851	0.924	20.289	0.240	0.240	0.000	0.000	0.000	0.000
185	X	209	GLY	0	0.102	0.008	20.519	0.019	0.019	0.000	0.000	0.000	0.000
186	X	210	LEU	0	-0.077	0.000	14.108	0.036	0.036	0.000	0.000	0.000	0.000
187	X	211	THR	0	0.007	-0.013	18.423	0.022	0.022	0.000	0.000	0.000	0.000
188	X	212	LEU	0	0.032	0.018	13.757	0.014	0.014	0.000	0.000	0.000	0.000
189	X	213	PRO	0	0.034	0.023	16.741	0.030	0.030	0.000	0.000	0.000	0.000
190	X	214	LEU	0	0.060	0.033	18.068	-0.017	-0.017	0.000	0.000	0.000	0.000
191	X	215	ARG	1	0.863	0.965	11.002	0.777	0.777	0.000	0.000	0.000	0.000
192	X	225	THR	0	0.052	0.025	10.902	0.047	0.047	0.000	0.000	0.000	0.000
193	X	226	GLU	-1	-0.826	-0.879	8.679	-1.544	-1.544	0.000	0.000	0.000	0.000
194	X	227	ALA	0	-0.011	-0.011	11.974	0.144	0.144	0.000	0.000	0.000	0.000
195	X	228	VAL	0	0.005	0.014	12.940	-0.200	-0.200	0.000	0.000	0.000	0.000
196	X	229	TRP	0	0.044	0.003	10.749	0.108	0.108	0.000	0.000	0.000	0.000
197	X	230	GLY	0	0.067	0.041	17.005	-0.056	-0.056	0.000	0.000	0.000	0.000
198	X	231	LEU	0	-0.046	-0.011	18.651	-0.012	-0.012	0.000	0.000	0.000	0.000
199	X	232	ASN	0	0.002	0.000	20.187	0.058	0.058	0.000	0.000	0.000	0.000
200	X	233	THR	0	0.024	0.007	23.063	-0.025	-0.025	0.000	0.000	0.000	0.000
201	X	234	ALA	0	-0.039	-0.011	25.727	0.011	0.011	0.000	0.000	0.000	0.000
202	X	235	TYR	0	0.009	0.005	27.717	-0.014	-0.014	0.000	0.000	0.000	0.000
203	X	236	SER	0	0.006	0.015	30.909	0.012	0.012	0.000	0.000	0.000	0.000
204	X	237	VAL	0	0.008	0.007	33.131	0.003	0.003	0.000	0.000	0.000	0.000
205	X	292	SER	0	-0.004	-0.002	42.209	-0.002	-0.002	0.000	0.000	0.000	0.000
206	X	293	GLY	0	0.098	0.013	43.607	0.000	0.000	0.000	0.000	0.000	0.000
207	X	294	ALA	0	-0.021	-0.012	44.056	0.000	0.000	0.000	0.000	0.000	0.000
208	X	295	PHE	0	0.004	0.024	37.056	0.003	0.003	0.000	0.000	0.000	0.000
209	X	296	TYR	0	0.086	0.041	38.230	-0.006	-0.006	0.000	0.000	0.000	0.000
210	X	297	ALA	0	-0.020	-0.010	39.308	-0.007	-0.007	0.000	0.000	0.000	0.000
211	X	298	ARG	1	0.906	0.951	34.796	0.185	0.185	0.000	0.000	0.000	0.000
212	X	299	ILE	0	0.026	0.005	33.762	-0.008	-0.008	0.000	0.000	0.000	0.000
213	X	300	ARG	1	0.905	0.943	34.624	0.157	0.157	0.000	0.000	0.000	0.000
214	X	301	HIS	0	0.014	0.023	36.112	-0.003	-0.003	0.000	0.000	0.000	0.000
215	X	302	GLU	-1	-0.740	-0.856	32.293	-0.235	-0.235	0.000	0.000	0.000	0.000
216	X	303	ARG	1	0.883	0.960	30.468	0.227	0.227	0.000	0.000	0.000	0.000
217	X	304	TYR	0	0.020	0.016	31.354	-0.003	-0.003	0.000	0.000	0.000	0.000
218	X	305	LEU	0	-0.014	-0.010	32.245	-0.004	-0.004	0.000	0.000	0.000	0.000
219	X	306	ASN	0	-0.085	-0.071	27.006	-0.036	-0.036	0.000	0.000	0.000	0.000
220	X	307	GLU	-1	-0.938	-0.957	27.642	-0.280	-0.280	0.000	0.000	0.000	0.000
221	X	308	GLN	0	-0.038	0.000	29.192	0.003	0.003	0.000	0.000	0.000	0.000
222	X	309	ALA	0	-0.016	-0.030	28.590	0.011	0.011	0.000	0.000	0.000	0.000
223	X	310	ILE	0	0.013	0.017	22.834	-0.024	-0.024	0.000	0.000	0.000	0.000
224	X	311	LEU	0	-0.050	-0.029	22.285	0.018	0.018	0.000	0.000	0.000	0.000
225	X	312	LYS	1	0.894	0.933	19.171	0.416	0.416	0.000	0.000	0.000	0.000
226	X	313	GLY	0	0.025	0.005	17.424	0.064	0.064	0.000	0.000	0.000	0.000
227	X	314	GLN	0	-0.040	-0.010	13.571	0.000	0.000	0.000	0.000	0.000	0.000
228	X	315	SER	0	0.004	-0.021	11.307	0.074	0.074	0.000	0.000	0.000	0.000
229	X	316	THR	0	0.047	0.023	8.023	-0.020	-0.020	0.000	0.000	0.000	0.000
230	X	317	SER	0	-0.074	-0.044	7.504	-0.371	-0.371	0.000	0.000	0.000	0.000
231	X	318	SER	0	-0.026	-0.045	5.601	-0.280	-0.280	0.000	0.000	0.000	0.000
232	X	319	LEU	0	0.005	-0.012	6.793	0.024	0.024	0.000	0.000	0.000	0.000
233	X	320	LEU	0	-0.041	-0.006	9.980	0.165	0.165	0.000	0.000	0.000	0.000
234	X	321	MET	0	0.050	0.030	10.171	-0.327	-0.327	0.000	0.000	0.000	0.000
235	X	322	PRO	0	-0.012	-0.010	12.579	0.147	0.147	0.000	0.000	0.000	0.000
236	X	323	GLY	0	0.013	0.010	15.783	0.012	0.012	0.000	0.000	0.000	0.000
237	X	324	LEU	0	-0.025	0.000	14.026	0.075	0.075	0.000	0.000	0.000	0.000
238	X	325	GLU	-1	-0.891	-0.933	17.872	-0.344	-0.344	0.000	0.000	0.000	0.000
239	X	326	ILE	0	-0.011	-0.003	16.121	0.000	0.000	0.000	0.000	0.000	0.000
240	X	327	LYS	1	0.905	0.948	19.599	0.326	0.326	0.000	0.000	0.000	0.000
241	X	328	VAL	0	-0.020	-0.014	19.496	-0.035	-0.035	0.000	0.000	0.000	0.000
242	X	329	GLN	0	-0.041	-0.028	21.439	0.028	0.028	0.000	0.000	0.000	0.000
243	X	330	GLY	0	-0.062	0.000	22.803	0.023	0.023	0.000	0.000	0.000	0.000
244	X	331	ASP	-1	-0.882	-0.958	24.623	-0.177	-0.177	0.000	0.000	0.000	0.000
245	X	332	ASP	-1	-0.866	-0.940	26.034	-0.204	-0.204	0.000	0.000	0.000	0.000
246	X	333	ALA	0	-0.041	-0.004	23.627	-0.013	-0.013	0.000	0.000	0.000	0.000
247	X	334	PRO	0	0.046	0.006	24.733	0.019	0.019	0.000	0.000	0.000	0.000
248	X	335	ALA	0	0.031	0.009	26.740	-0.014	-0.014	0.000	0.000	0.000	0.000
249	X	336	VAL	0	0.005	-0.006	25.663	0.003	0.003	0.000	0.000	0.000	0.000
250	X	337	PHE	0	0.063	0.017	20.724	-0.005	-0.005	0.000	0.000	0.000	0.000
251	X	338	ARG	1	0.857	0.934	23.645	0.205	0.205	0.000	0.000	0.000	0.000
252	X	339	LYS	1	0.900	0.948	26.205	0.214	0.214	0.000	0.000	0.000	0.000
253	X	340	GLY	0	0.005	0.011	23.750	0.013	0.013	0.000	0.000	0.000	0.000
254	X	341	VAL	0	-0.058	-0.024	19.922	0.018	0.018	0.000	0.000	0.000	0.000
255	X	342	LEU	0	0.008	0.010	20.406	-0.026	-0.026	0.000	0.000	0.000	0.000
256	X	343	ILE	0	0.014	0.007	14.668	0.015	0.015	0.000	0.000	0.000	0.000
257	X	344	THR	0	0.048	0.010	18.153	-0.012	-0.012	0.000	0.000	0.000	0.000
258	X	345	GLY	0	0.031	0.006	16.010	0.019	0.019	0.000	0.000	0.000	0.000
259	X	346	VAL	0	-0.016	-0.004	10.397	0.020	0.020	0.000	0.000	0.000	0.000
260	X	347	THR	0	-0.023	-0.003	11.700	0.086	0.086	0.000	0.000	0.000	0.000
261	X	348	THR	0	0.003	-0.004	5.463	-0.048	-0.048	0.000	0.000	0.000	0.000
262	X	349	SER	0	0.020	0.014	6.609	0.534	0.534	0.000	0.000	0.000	0.000
263	X	350	ALA	0	0.017	0.021	3.066	-2.055	-1.185	0.427	-0.420	-0.877	0.002
264	X	351	ALA	0	0.015	0.016	4.984	-0.091	0.045	-0.001	-0.007	-0.128	0.000
265	X	352	ARG	1	0.886	0.927	5.881	-0.190	-0.190	0.000	0.000	0.000	0.000
266	X	353	ASP	-1	-0.927	-0.947	7.344	0.599	0.599	0.000	0.000	0.000	0.000
267	X	354	ARG	1	0.891	0.937	7.387	0.100	0.100	0.000	0.000	0.000	0.000
268	X	355	SER	0	-0.044	-0.037	3.459	-2.251	-1.433	0.020	-0.359	-0.480	-0.003
269	X	356	TYR	0	-0.035	-0.012	2.285	-4.046	-1.623	1.560	-1.498	-2.485	-0.013
270	X	357	GLU	-1	-0.857	-0.921	4.097	-0.286	-0.110	0.002	-0.053	-0.125	0.000
271	X	358	LEU	0	-0.083	-0.033	7.566	-0.169	-0.169	0.000	0.000	0.000	0.000
272	X	359	THR	0	0.056	0.026	9.390	0.217	0.217	0.000	0.000	0.000	0.000
273	X	360	PHE	0	-0.001	-0.005	12.952	-0.071	-0.071	0.000	0.000	0.000	0.000
274	X	361	THR	0	-0.003	-0.011	14.882	0.090	0.090	0.000	0.000	0.000	0.000
275	X	362	ALA	0	-0.038	-0.024	17.964	-0.052	-0.052	0.000	0.000	0.000	0.000
276	X	363	ILE	0	0.018	0.027	20.521	0.038	0.038	0.000	0.000	0.000	0.000
277	X	364	PRO	0	0.002	-0.003	23.751	-0.018	-0.018	0.000	0.000	0.000	0.000
278	X	365	TYR	0	-0.046	-0.022	25.703	-0.003	-0.003	0.000	0.000	0.000	0.000
279	X	366	SER	0	-0.033	-0.029	27.112	0.023	0.023	0.000	0.000	0.000	0.000
280	X	367	GLU	-1	-0.837	-0.911	30.737	-0.202	-0.202	0.000	0.000	0.000	0.000
281	X	368	ARG	1	0.920	0.964	33.360	0.191	0.191	0.000	0.000	0.000	0.000
282	X	369	TYR	0	-0.061	-0.040	29.210	0.013	0.013	0.000	0.000	0.000	0.000
283	X	370	GLY	0	0.085	0.059	28.994	-0.005	-0.005	0.000	0.000	0.000	0.000
284	X	371	TYR	0	0.008	0.011	23.061	0.002	0.002	0.000	0.000	0.000	0.000
285	X	372	ARG	1	0.714	0.823	26.841	0.276	0.276	0.000	0.000	0.000	0.000
286	X	373	PRO	0	0.014	0.023	25.755	-0.012	-0.012	0.000	0.000	0.000	0.000
287	X	374	ALA	0	0.026	0.003	26.676	0.027	0.027	0.000	0.000	0.000	0.000
288	X	375	LEU	0	-0.044	-0.018	28.637	0.000	0.000	0.000	0.000	0.000	0.000
289	X	376	ILE	0	0.023	0.013	27.773	0.000	0.000	0.000	0.000	0.000	0.000
290	X	377	PRO	0	-0.018	-0.011	31.733	0.011	0.011	0.000	0.000	0.000	0.000
291	X	378	ARG	1	0.766	0.832	35.057	0.154	0.154	0.000	0.000	0.000	0.000
292	X	379	PRO	0	-0.005	0.016	36.790	0.001	0.001	0.000	0.000	0.000	0.000
293	X	380	VAL	0	-0.007	-0.010	38.777	0.005	0.005	0.000	0.000	0.000	0.000
294	X	381	MET	0	-0.066	-0.018	40.898	0.003	0.003	0.000	0.000	0.000	0.000
295	X	382	ALA	0	0.014	0.007	44.893	0.004	0.004	0.000	0.000	0.000	0.000
296	X	383	GLY	0	-0.025	-0.016	47.383	0.000	0.000	0.000	0.000	0.000	0.000
297	X	384	THR	0	-0.056	-0.050	49.865	0.000	0.000	0.000	0.000	0.000	0.000
298	X	385	LEU	0	0.022	0.003	45.731	0.000	0.000	0.000	0.000	0.000	0.000
299	X	386	PRO	0	-0.029	0.005	49.932	0.003	0.003	0.000	0.000	0.000	0.000
300	X	387	ALA	0	0.038	0.010	51.325	-0.003	-0.003	0.000	0.000	0.000	0.000
301	X	388	ARG	1	0.900	0.934	53.353	0.065	0.065	0.000	0.000	0.000	0.000
302	X	389	VAL	0	-0.008	-0.003	55.212	-0.002	-0.002	0.000	0.000	0.000	0.000
303	X	390	THR	0	-0.031	-0.004	54.356	0.002	0.002	0.000	0.000	0.000	0.000
304	X	391	SER	0	0.102	0.026	57.578	-0.001	-0.001	0.000	0.000	0.000	0.000
305	X	392	THR	0	-0.016	-0.028	56.548	0.000	0.000	0.000	0.000	0.000	0.000
306	X	393	VAL	0	0.150	0.089	57.585	0.002	0.002	0.000	0.000	0.000	0.000
307	X	394	LYS	1	0.743	0.840	60.113	0.046	0.046	0.000	0.000	0.000	0.000
308	X	395	ASN	0	0.050	0.022	60.517	0.001	0.001	0.000	0.000	0.000	0.000
309	X	396	ASP	-1	-0.925	-0.935	61.954	-0.047	-0.047	0.000	0.000	0.000	0.000
310	X	397	ILE	0	-0.001	-0.002	63.461	0.002	0.002	0.000	0.000	0.000	0.000
311	X	398	TYR	0	-0.014	-0.015	64.906	0.000	0.000	0.000	0.000	0.000	0.000
312	X	399	ALA	0	0.026	0.006	61.666	-0.001	-0.001	0.000	0.000	0.000	0.000
313	X	400	HIS	0	-0.036	0.027	55.828	0.001	0.001	0.000	0.000	0.000	0.000
314	X	401	ILE	0	-0.028	-0.011	58.765	-0.002	-0.002	0.000	0.000	0.000	0.000
315	X	402	ASP	-1	-0.820	-0.905	56.528	-0.068	-0.068	0.000	0.000	0.000	0.000
316	X	403	LYS	1	0.976	0.981	59.391	0.054	0.054	0.000	0.000	0.000	0.000
317	X	404	ASP	-1	-0.885	-0.930	57.422	-0.071	-0.071	0.000	0.000	0.000	0.000
318	X	405	GLY	0	-0.029	-0.012	60.100	0.000	0.000	0.000	0.000	0.000	0.000
319	X	406	ARG	1	0.759	0.882	51.993	0.080	0.080	0.000	0.000	0.000	0.000
320	X	407	TYR	0	0.035	0.011	57.307	0.002	0.002	0.000	0.000	0.000	0.000
321	X	408	ARG	1	0.875	0.944	51.558	0.067	0.067	0.000	0.000	0.000	0.000
322	X	409	VAL	0	-0.047	-0.033	51.926	0.003	0.003	0.000	0.000	0.000	0.000
323	X	410	ASN	0	0.017	-0.003	50.191	-0.004	-0.004	0.000	0.000	0.000	0.000
324	X	411	LEU	0	0.003	0.002	46.307	0.003	0.003	0.000	0.000	0.000	0.000
325	X	412	ASP	-1	-0.820	-0.898	46.353	-0.088	-0.088	0.000	0.000	0.000	0.000
326	X	413	PHE	0	-0.092	-0.048	48.169	0.005	0.005	0.000	0.000	0.000	0.000
327	X	414	ASP	-1	-0.843	-0.899	49.307	-0.069	-0.069	0.000	0.000	0.000	0.000
328	X	415	ARG	1	0.804	0.854	45.080	0.077	0.077	0.000	0.000	0.000	0.000
329	X	416	ASP	-1	-0.833	-0.873	41.907	-0.091	-0.091	0.000	0.000	0.000	0.000
330	X	417	THR	0	-0.047	-0.039	40.822	-0.005	-0.005	0.000	0.000	0.000	0.000
331	X	418	TRP	0	-0.026	-0.021	40.583	-0.011	-0.011	0.000	0.000	0.000	0.000
332	X	419	LYS	1	0.812	0.914	34.105	0.159	0.159	0.000	0.000	0.000	0.000
333	X	420	PRO	0	0.029	-0.004	40.259	0.002	0.002	0.000	0.000	0.000	0.000
334	X	421	GLY	0	-0.024	-0.004	42.746	-0.002	-0.002	0.000	0.000	0.000	0.000
335	X	422	TYR	0	-0.118	-0.072	38.294	-0.002	-0.002	0.000	0.000	0.000	0.000
336	X	423	GLU	-1	-0.764	-0.888	43.659	-0.089	-0.089	0.000	0.000	0.000	0.000
337	X	424	SER	0	-0.105	-0.043	46.202	0.004	0.004	0.000	0.000	0.000	0.000
338	X	425	LEU	0	0.015	0.000	46.760	-0.003	-0.003	0.000	0.000	0.000	0.000
339	X	426	TRP	0	-0.020	-0.012	49.514	0.006	0.006	0.000	0.000	0.000	0.000
340	X	427	VAL	0	0.020	0.009	51.690	-0.003	-0.003	0.000	0.000	0.000	0.000
341	X	428	ARG	1	0.908	0.949	53.740	0.076	0.076	0.000	0.000	0.000	0.000
342	X	444	LEU	0	0.010	0.002	65.350	0.000	0.000	0.000	0.000	0.000	0.000
343	X	445	LEU	0	0.011	-0.004	63.363	-0.003	-0.003	0.000	0.000	0.000	0.000
344	X	446	ALA	0	0.008	-0.006	61.727	0.001	0.001	0.000	0.000	0.000	0.000
345	X	447	GLY	0	0.076	0.056	60.484	0.000	0.000	0.000	0.000	0.000	0.000
346	X	448	THR	0	-0.050	-0.017	60.509	0.000	0.000	0.000	0.000	0.000	0.000
347	X	449	GLU	-1	-0.783	-0.876	57.084	-0.064	-0.064	0.000	0.000	0.000	0.000
348	X	450	VAL	0	-0.030	-0.009	55.549	0.001	0.001	0.000	0.000	0.000	0.000
349	X	451	SER	0	-0.037	-0.020	54.708	-0.001	-0.001	0.000	0.000	0.000	0.000
350	X	452	ILE	0	0.008	0.007	50.293	0.001	0.001	0.000	0.000	0.000	0.000
351	X	453	ALA	0	0.031	0.043	51.329	-0.002	-0.002	0.000	0.000	0.000	0.000
352	X	454	PHE	0	0.030	0.005	46.482	0.000	0.000	0.000	0.000	0.000	0.000
353	X	455	GLU	-1	-0.841	-0.902	49.534	-0.095	-0.095	0.000	0.000	0.000	0.000
354	X	456	GLU	-1	-0.870	-0.939	47.126	-0.118	-0.118	0.000	0.000	0.000	0.000
355	X	457	GLY	0	-0.002	0.023	45.837	-0.005	-0.005	0.000	0.000	0.000	0.000
356	X	458	ASN	0	0.054	0.018	43.357	-0.010	-0.010	0.000	0.000	0.000	0.000
357	X	459	PRO	0	0.036	0.012	40.612	0.006	0.006	0.000	0.000	0.000	0.000
358	X	460	ASP	-1	-0.821	-0.897	41.484	-0.136	-0.136	0.000	0.000	0.000	0.000
359	X	461	ARG	1	0.722	0.832	44.811	0.112	0.112	0.000	0.000	0.000	0.000
360	X	462	PRO	0	0.024	0.026	47.514	0.003	0.003	0.000	0.000	0.000	0.000
361	X	463	TYR	0	-0.021	-0.025	50.079	0.002	0.002	0.000	0.000	0.000	0.000
362	X	464	ILE	0	-0.016	-0.020	53.830	-0.001	-0.001	0.000	0.000	0.000	0.000
363	X	465	ALA	0	-0.014	-0.004	55.835	0.001	0.001	0.000	0.000	0.000	0.000
364	X	466	GLY	0	0.002	-0.006	57.705	0.001	0.001	0.000	0.000	0.000	0.000
365	X	467	VAL	0	0.010	-0.004	58.998	-0.001	-0.001	0.000	0.000	0.000	0.000
366	X	468	LYS	1	0.866	0.937	55.666	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:15:HIS)