FMO DATABASE

FMODB ID: 851YY

Calculation Name: 1E2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E2T

Chain ID: A

ChEMBL ID:

UniProt ID: Q00267

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4062394.754425
FMO2-HF: Nuclear repulsion	3951814.458628
FMO2-HF: Total energy	-110580.295797
FMO2-MP2: Total energy	-110903.186512

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-4.57	0.693	0.428	-2.194	-3.496	0.002

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	2	THR	0	-0.015	-0.023	2.709	-5.702	-1.111	0.296	-1.964	-2.923	0.002
4	A	3	SER	0	0.046	0.000	3.961	-0.441	-0.323	0.004	-0.038	-0.083	0.000
5	A	4	PHE	0	-0.009	0.001	7.234	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.026	0.006	5.014	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	6	HIS	0	0.018	0.019	8.204	-0.217	-0.217	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.043	0.014	9.637	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.013	-0.018	11.224	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.062	0.017	6.459	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.046	-0.021	12.274	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.810	0.921	14.780	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.060	-0.034	13.889	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.048	-0.004	16.773	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	14	CYS	0	-0.016	-0.005	12.144	0.000	0.000	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.031	-0.022	10.062	0.010	0.010	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.001	-0.013	5.994	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.006	0.011	6.469	0.114	0.114	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.022	0.006	2.888	-1.026	-0.741	0.131	-0.189	-0.227	0.000
20	A	19	VAL	0	-0.041	-0.021	3.570	0.625	0.809	-0.002	0.002	-0.185	0.000
21	A	20	PRO	0	0.000	0.014	6.602	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.048	0.018	9.230	0.018	0.018	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.057	0.017	12.423	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.916	-0.959	14.408	0.151	0.151	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.006	0.008	10.130	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.018	-0.011	12.138	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.897	0.939	14.375	-0.151	-0.151	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.021	-0.008	14.134	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.042	0.030	10.057	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	HIS	0	-0.026	-0.008	14.586	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.055	0.015	17.851	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.014	0.012	15.999	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.072	0.032	17.119	0.008	0.008	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.023	-0.014	18.757	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	CYS	0	-0.037	-0.017	21.319	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.058	0.001	19.684	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.052	-0.024	18.125	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.010	0.012	22.586	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.013	0.013	25.984	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.801	-0.925	27.975	0.031	0.031	0.000	0.000	0.000	0.000
41	A	40	ASN	0	0.038	0.012	29.468	0.002	0.002	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.020	0.001	31.378	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.794	-0.872	29.014	0.017	0.017	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.022	0.005	31.804	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.057	-0.013	34.131	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.014	0.023	33.025	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.025	-0.028	35.116	0.001	0.001	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.820	0.889	30.168	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.865	-0.926	30.083	0.002	0.002	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.011	0.008	26.208	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.051	-0.006	23.401	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.012	-0.017	22.231	0.009	0.009	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.864	-0.935	19.320	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.847	-0.923	12.572	0.097	0.097	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.032	-0.003	15.717	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.009	0.040	16.907	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.020	-0.017	17.717	0.009	0.009	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.861	-0.890	12.763	0.068	0.068	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.791	-0.907	16.612	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.744	0.878	19.370	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.004	-0.004	19.230	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.008	-0.001	14.026	0.005	0.005	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.035	-0.035	13.533	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.011	0.027	19.653	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.776	0.888	21.860	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.742	0.836	23.309	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.070	0.030	23.688	0.010	0.010	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.023	0.014	25.556	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.017	-0.018	26.440	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	CYS	0	-0.025	-0.012	25.362	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	PHE	0	-0.027	-0.012	24.158	0.010	0.010	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.729	-0.852	22.274	0.051	0.051	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.008	0.005	20.812	0.017	0.017	0.000	0.000	0.000	0.000
74	A	73	ASN	0	0.021	-0.014	19.707	0.027	0.027	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.030	0.023	18.669	0.018	0.018	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.038	-0.011	15.620	0.024	0.024	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.019	-0.001	14.619	0.050	0.050	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.768	-0.854	14.148	0.202	0.202	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.821	0.905	10.932	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.005	0.016	10.361	0.149	0.149	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.006	-0.006	9.231	0.141	0.141	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.844	0.902	9.579	-0.255	-0.255	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.827	-0.884	6.225	1.308	1.308	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.104	-0.052	4.811	0.963	1.048	-0.001	-0.005	-0.078	0.000
85	A	84	GLY	0	-0.010	-0.005	5.899	-0.253	-0.253	0.000	0.000	0.000	0.000
86	A	85	PHE	0	-0.051	-0.026	7.215	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	86	ASN	0	0.001	0.014	10.871	0.024	0.024	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.022	0.005	13.218	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.854	0.924	15.808	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.007	-0.015	18.806	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.082	-0.024	21.500	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.003	-0.010	25.041	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.008	-0.003	28.281	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.810	0.885	30.891	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.026	0.004	32.971	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.003	-0.013	35.262	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.067	0.052	35.447	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.077	-0.033	38.771	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	HIS	0	-0.038	-0.010	41.388	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	PRO	0	-0.043	-0.019	40.937	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.026	0.020	44.133	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.006	-0.007	44.614	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.002	-0.010	38.924	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.025	0.031	37.879	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.015	0.009	36.279	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.855	0.922	31.389	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.026	-0.016	32.021	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	HIS	0	0.015	0.009	27.011	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.903	0.962	20.347	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.029	-0.002	23.383	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.021	-0.010	17.026	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.003	0.008	19.955	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.019	-0.040	15.065	0.015	0.015	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.919	-0.940	16.678	0.177	0.177	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.018	-0.014	13.798	0.032	0.032	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.852	-0.948	15.755	0.231	0.231	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.926	-0.952	17.534	0.192	0.192	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.848	-0.882	19.940	0.127	0.127	0.000	0.000	0.000	0.000
119	A	118	GLN	0	-0.087	-0.059	20.248	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	TRP	0	-0.008	-0.023	19.362	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.022	-0.004	21.030	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.023	0.002	18.861	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.709	-0.850	20.825	0.089	0.089	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.008	-0.020	19.711	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.019	0.005	22.854	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.051	-0.044	25.229	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.031	0.028	28.039	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.036	0.008	29.568	0.003	0.003	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.004	-0.005	31.237	0.003	0.003	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.070	0.014	25.324	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	LEU	0	0.054	0.042	24.316	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.017	-0.031	23.161	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.014	-0.011	20.866	0.004	0.004	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.004	0.028	18.042	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.027	0.000	21.063	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.864	0.913	23.072	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.007	0.005	24.857	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	137	GLN	0	-0.011	-0.030	26.905	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.049	0.023	30.146	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.899	-0.910	33.642	0.063	0.063	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.037	-0.052	30.126	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.003	0.007	31.818	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	GLN	0	-0.013	0.020	26.339	0.009	0.009	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.019	-0.032	28.220	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.025	0.011	25.276	0.009	0.009	0.000	0.000	0.000	0.000
146	A	145	PRO	0	-0.006	0.007	23.505	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	146	HIS	1	0.818	0.912	25.746	-0.085	-0.085	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.011	-0.002	29.406	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.801	-0.875	30.147	0.071	0.071	0.000	0.000	0.000	0.000
150	A	149	TYR	0	-0.027	-0.055	29.690	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.822	0.885	31.708	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.012	-0.003	27.915	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	MET	0	-0.045	0.018	32.644	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.038	-0.005	32.902	0.007	0.007	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.903	-0.960	35.826	0.042	0.042	0.000	0.000	0.000	0.000
156	A	155	GLY	0	-0.005	0.006	38.096	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.018	-0.013	33.773	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.088	-0.049	32.886	0.004	0.004	0.000	0.000	0.000	0.000
159	A	158	TRP	0	0.059	0.040	29.591	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.013	-0.018	33.059	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.032	0.037	28.935	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.021	-0.010	32.563	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	162	PHE	0	0.026	0.006	33.016	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.840	0.905	34.667	-0.060	-0.060	0.000	0.000	0.000	0.000
165	A	164	HIS	0	-0.012	-0.009	37.436	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	HIS	0	-0.011	-0.006	40.198	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.884	-0.934	41.960	0.048	0.048	0.000	0.000	0.000	0.000
168	A	167	HIS	0	-0.043	-0.005	42.222	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.012	-0.003	34.798	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	GLN	0	0.043	0.023	37.980	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	SER	0	0.024	0.033	36.566	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.068	-0.024	30.249	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	TYR	0	0.003	-0.058	27.280	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	173	CYS	0	-0.041	0.006	32.935	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.051	0.022	27.103	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.778	-0.860	30.616	0.053	0.053	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.073	0.024	25.825	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.025	0.038	26.725	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.043	-0.035	23.814	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	GLN	0	-0.025	-0.010	24.508	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	180	GLN	0	0.010	-0.001	23.889	0.010	0.010	0.000	0.000	0.000	0.000
182	A	181	GLN	0	0.041	0.008	20.495	0.013	0.013	0.000	0.000	0.000	0.000
183	A	182	SER	0	0.032	0.018	23.503	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.816	-0.911	26.967	0.023	0.023	0.000	0.000	0.000	0.000
185	A	184	HIS	0	0.044	0.012	23.712	0.002	0.002	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.008	0.010	25.575	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	MET	0	-0.016	-0.003	27.863	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.035	0.008	30.018	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.027	0.019	28.016	0.004	0.004	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.007	-0.011	30.117	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	TRP	0	0.003	-0.004	32.961	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.035	-0.025	32.442	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.043	0.046	32.583	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	HIS	0	-0.013	-0.009	34.423	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	TRP	0	-0.014	-0.010	37.613	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	195	PRO	0	0.013	0.010	39.916	0.002	0.002	0.000	0.000	0.000	0.000
197	A	196	GLN	0	0.028	0.013	42.872	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	SER	0	-0.081	-0.051	36.697	0.003	0.003	0.000	0.000	0.000	0.000
199	A	198	HIS	0	0.076	0.010	35.611	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.039	-0.010	32.568	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.913	0.943	37.052	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	201	HIS	0	-0.076	-0.049	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	202	HIS	1	0.854	0.936	38.560	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.064	0.033	34.968	0.001	0.001	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.085	-0.040	34.428	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	MET	0	0.007	0.008	31.026	0.002	0.002	0.000	0.000	0.000	0.000
207	A	206	CYS	0	-0.085	-0.027	30.436	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.885	0.954	24.667	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	208	HIS	0	0.001	-0.012	25.153	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.007	0.003	25.864	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	PRO	0	0.032	-0.002	24.042	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.880	-0.934	25.692	0.079	0.079	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.009	0.001	28.110	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.011	-0.004	29.683	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	214	LYS	1	0.824	0.905	29.380	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	215	LEU	0	0.012	0.015	30.604	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.053	-0.048	32.405	0.003	0.003	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.031	0.032	34.902	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.014	-0.015	36.546	0.002	0.002	0.000	0.000	0.000	0.000
220	A	219	ASN	0	0.022	0.012	39.228	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.052	0.014	40.437	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.029	0.000	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	PHE	0	0.014	0.002	34.887	0.002	0.002	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.048	-0.032	37.606	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	ARG	1	0.791	0.871	34.352	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	225	TYR	0	-0.015	-0.015	34.102	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	HIS	0	0.000	0.002	32.894	0.002	0.002	0.000	0.000	0.000	0.000
228	A	227	GLN	0	0.007	0.004	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.022	0.024	33.834	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	HIS	0	-0.017	-0.002	35.236	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.009	-0.004	37.961	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.015	0.003	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.782	-0.866	39.476	0.038	0.038	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.004	-0.019	40.569	0.001	0.001	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.001	0.016	41.728	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	ASN	0	0.013	0.003	42.727	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.037	-0.015	40.680	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.011	-0.006	44.074	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.812	-0.905	45.388	0.014	0.014	0.000	0.000	0.000	0.000
240	A	239	VAL	0	0.037	0.018	41.534	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.070	0.041	41.576	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	SER	0	-0.015	-0.012	41.045	0.002	0.002	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.025	-0.012	38.595	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	TYR	0	0.002	-0.017	35.047	0.002	0.002	0.000	0.000	0.000	0.000
245	A	244	GLN	0	-0.031	-0.008	36.171	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.038	-0.013	35.749	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.008	-0.011	33.112	0.004	0.004	0.000	0.000	0.000	0.000
248	A	247	GLN	0	-0.028	-0.017	31.438	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	GLN	0	-0.033	-0.025	31.038	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	GLN	0	0.017	0.022	31.112	0.005	0.005	0.000	0.000	0.000	0.000
251	A	250	PHE	0	-0.019	-0.018	29.501	0.005	0.005	0.000	0.000	0.000	0.000
252	A	251	GLY	0	-0.010	0.025	27.362	0.005	0.005	0.000	0.000	0.000	0.000
253	A	252	LEU	0	-0.046	-0.025	26.810	0.003	0.003	0.000	0.000	0.000	0.000
254	A	253	GLY	0	0.010	-0.021	26.583	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.059	-0.020	27.572	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.033	-0.003	29.235	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.765	-0.929	24.263	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	257	VAL	0	-0.063	-0.018	26.544	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.810	0.889	22.603	0.040	0.040	0.000	0.000	0.000	0.000
260	A	259	HIS	0	0.024	0.010	22.704	0.003	0.003	0.000	0.000	0.000	0.000
261	A	260	GLY	0	0.033	0.047	27.391	0.006	0.006	0.000	0.000	0.000	0.000
262	A	261	PHE	0	0.018	0.002	29.875	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	THR	0	0.002	-0.003	33.471	0.003	0.003	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.861	-0.948	36.752	0.010	0.010	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.032	-0.007	38.989	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.830	-0.899	35.747	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	266	LEU	0	-0.014	0.000	36.589	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	ALA	0	0.023	0.005	39.090	0.001	0.001	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.011	-0.001	41.939	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	VAL	0	-0.021	-0.006	37.787	0.000	0.000	0.000	0.000	0.000	0.000
271	A	270	MET	0	-0.043	-0.008	40.975	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	ALA	0	-0.027	-0.008	43.140	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.044	-0.006	44.030	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.050	-0.021	41.017	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)