FMO DATABASE

FMODB ID: G6M31

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4062605.582348
FMO2-HF: Nuclear repulsion	3952027.933566
FMO2-HF: Total energy	-110577.648782
FMO2-MP2: Total energy	-110900.905803

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.
-4.668	-1.944	1.86	0.284	-4.869	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 : 0.020 / q_NPA : 0.004

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	-0.022	-0.020	2.291	-6.419	-4.395	1.684	0.327	-4.035	0.003
4	A	3	SER	0	0.003	-0.009	3.271	0.676	0.651	0.041	0.166	-0.182	-0.001
5	A	4	PHE	0	0.053	0.018	6.656	0.177	0.177	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.031	0.004	4.717	-0.174	-0.004	-0.001	-0.015	-0.155	0.000
7	A	6	HIS	0	0.025	0.017	7.455	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.041	0.017	9.009	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.044	-0.039	10.941	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.059	0.008	6.645	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.044	-0.024	12.330	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.814	0.961	14.826	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.057	-0.018	13.738	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.048	-0.004	16.781	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	CYS	0	0.010	0.014	11.922	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.055	-0.037	9.975	0.036	0.036	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.001	-0.015	5.992	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.004	0.010	6.453	0.065	0.065	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.012	0.004	2.866	-0.961	-0.667	0.139	-0.197	-0.236	0.000
20	A	19	VAL	0	-0.032	-0.016	3.546	0.674	0.852	-0.002	0.010	-0.186	0.000
21	A	20	PRO	0	0.008	0.012	6.622	-0.109	-0.109	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.049	0.021	9.240	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.072	0.037	12.428	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.868	-0.945	14.225	0.205	0.205	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.028	-0.002	10.169	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.017	-0.012	12.111	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.892	0.942	14.351	-0.189	-0.189	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.012	-0.002	14.079	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.046	0.032	9.981	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	29	HIS	0	-0.012	0.002	14.538	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.050	0.011	17.809	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.007	0.011	16.039	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.084	0.040	17.197	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.038	-0.015	18.702	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	34	CYS	0	-0.042	-0.021	21.264	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.029	0.011	19.640	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.047	-0.034	17.957	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.006	0.014	22.432	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.017	0.013	25.593	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.808	-0.943	27.750	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	ASN	0	0.036	0.020	28.871	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.010	-0.003	30.757	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.811	-0.901	28.545	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.012	0.009	31.236	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.071	-0.021	33.592	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.015	0.027	32.387	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.029	-0.028	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.861	0.903	29.698	0.032	0.032	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.899	-0.948	29.727	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.019	0.012	25.635	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.019	0.005	22.866	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.007	-0.027	21.790	0.010	0.010	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.884	-0.941	18.965	-0.136	-0.136	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.952	-0.981	12.588	-0.217	-0.217	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.042	0.003	15.545	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.009	0.031	16.494	0.017	0.017	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.003	-0.009	17.247	0.017	0.017	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.890	-0.926	12.415	-0.182	-0.182	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.909	-0.987	16.042	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.841	0.938	18.800	0.024	0.024	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.028	-0.014	18.561	0.012	0.012	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.016	-0.023	13.589	0.019	0.019	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.022	-0.013	13.341	0.019	0.019	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.024	0.025	18.987	0.005	0.005	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.765	0.877	21.171	0.006	0.006	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.835	0.924	22.620	0.011	0.011	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.055	0.013	23.010	0.010	0.010	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.012	0.011	24.968	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.039	-0.042	25.835	0.009	0.009	0.000	0.000	0.000	0.000
70	A	69	CYS	0	-0.015	-0.006	24.936	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	PHE	0	-0.029	-0.014	23.920	0.008	0.008	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.767	-0.895	21.772	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.012	0.008	20.282	0.009	0.009	0.000	0.000	0.000	0.000
74	A	73	ASN	0	0.032	-0.003	19.547	0.030	0.030	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.029	0.017	18.683	0.013	0.013	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.039	-0.009	14.879	0.005	0.005	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.001	-0.010	14.407	0.039	0.039	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.796	-0.891	14.154	0.088	0.088	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.900	0.962	9.799	0.197	0.197	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.004	0.014	10.184	0.114	0.114	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.008	-0.003	9.239	0.156	0.156	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.908	0.966	9.560	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.857	-0.906	6.036	0.521	0.521	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.093	-0.047	4.829	1.060	1.143	-0.001	-0.007	-0.075	0.000
85	A	84	GLY	0	-0.012	-0.006	5.843	-0.192	-0.192	0.000	0.000	0.000	0.000
86	A	85	PHE	0	-0.049	-0.022	7.177	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	86	ASN	0	0.017	0.021	10.829	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.027	0.000	13.133	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.864	0.912	15.792	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.030	-0.027	18.804	0.007	0.007	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.060	-0.011	21.503	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.007	-0.006	25.038	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.014	-0.001	28.283	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.788	0.879	30.886	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.037	0.009	33.153	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.001	-0.003	35.257	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.061	0.051	35.590	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.068	-0.030	38.758	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	HIS	0	-0.041	-0.012	41.381	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	PRO	0	-0.052	-0.026	40.931	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.033	0.026	44.127	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.025	-0.017	44.870	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.018	-0.002	39.001	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.036	0.035	37.879	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.031	0.007	36.051	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.945	0.971	31.555	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.011	-0.004	31.821	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	107	HIS	0	-0.009	0.004	27.134	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.910	0.959	19.471	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.033	-0.002	23.384	0.004	0.004	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.010	-0.005	17.069	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.001	0.008	19.943	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.019	-0.040	15.107	0.006	0.006	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-1.004	-0.983	16.628	0.178	0.178	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.003	-0.009	14.089	0.032	0.032	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.897	-0.966	15.804	0.261	0.261	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.917	-0.951	17.563	0.197	0.197	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.864	-0.902	19.971	0.142	0.142	0.000	0.000	0.000	0.000
119	A	118	GLN	0	-0.020	-0.023	20.262	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	TRP	0	0.008	-0.019	19.527	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.026	-0.005	20.988	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.020	0.001	18.874	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.732	-0.911	20.805	0.061	0.061	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.014	-0.020	19.636	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	GLY	0	-0.006	-0.010	22.816	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.044	-0.041	25.232	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.027	0.030	28.023	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.032	0.004	29.524	0.006	0.006	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.008	-0.017	31.192	0.005	0.005	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.065	0.021	25.169	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	LEU	0	0.048	0.040	24.420	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.028	-0.042	23.148	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.007	-0.022	20.835	0.009	0.009	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.007	0.028	18.011	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.031	-0.003	21.044	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.872	0.919	22.577	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.011	0.016	24.857	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	137	GLN	0	-0.006	-0.027	26.910	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.053	0.027	30.152	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.931	-0.950	33.644	0.060	0.060	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.043	-0.054	29.944	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.018	0.001	31.810	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	GLN	0	-0.016	0.013	26.341	0.013	0.013	0.000	0.000	0.000	0.000
144	A	143	GLN	0	0.007	-0.006	28.136	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.102	0.036	25.074	0.011	0.011	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.011	0.007	23.472	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	146	HIS	1	0.745	0.896	25.492	-0.097	-0.097	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.018	-0.003	29.363	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.867	-0.921	30.116	0.078	0.078	0.000	0.000	0.000	0.000
150	A	149	TYR	0	-0.019	-0.065	29.112	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.838	0.928	31.691	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.001	0.007	27.863	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	152	MET	0	-0.011	0.028	32.637	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.011	-0.019	33.027	0.007	0.007	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.913	-0.965	35.783	0.031	0.031	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.001	0.012	38.061	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.022	-0.009	33.766	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.068	-0.042	32.854	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	TRP	0	0.061	0.040	29.945	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.020	-0.015	33.026	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.047	0.035	29.109	0.004	0.004	0.000	0.000	0.000	0.000
162	A	161	GLN	0	-0.013	-0.030	32.548	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	162	PHE	0	0.015	0.001	32.994	0.005	0.005	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.951	0.978	34.641	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	164	HIS	0	-0.028	-0.013	37.408	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	HIS	0	-0.005	0.001	40.165	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.910	-0.957	42.128	0.049	0.049	0.000	0.000	0.000	0.000
168	A	167	HIS	0	-0.064	-0.022	42.237	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.027	-0.010	35.074	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	GLN	0	0.053	0.019	37.973	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	SER	0	0.022	0.023	36.539	0.005	0.005	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.034	-0.015	30.227	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	TYR	0	-0.002	-0.043	27.440	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	173	CYS	0	-0.034	0.018	32.913	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.024	0.001	26.752	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.801	-0.872	30.596	0.026	0.026	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.032	0.009	25.733	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	GLY	0	-0.001	0.031	26.709	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.051	-0.042	23.940	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	GLN	0	-0.013	0.005	24.520	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	180	GLN	0	-0.005	-0.010	23.790	0.003	0.003	0.000	0.000	0.000	0.000
182	A	181	GLN	0	0.072	0.027	20.622	0.021	0.021	0.000	0.000	0.000	0.000
183	A	182	SER	0	0.036	0.011	23.323	0.004	0.004	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.849	-0.922	26.754	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	184	HIS	0	0.049	0.014	22.592	0.009	0.009	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.020	0.013	25.397	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	MET	0	-0.019	-0.006	27.567	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.031	0.007	29.724	0.003	0.003	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.076	0.041	27.608	0.012	0.012	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.026	-0.017	29.719	0.002	0.002	0.000	0.000	0.000	0.000
191	A	190	TRP	0	0.006	-0.002	32.596	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.024	-0.012	31.973	0.003	0.003	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.038	0.045	32.188	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	HIS	0	-0.027	-0.015	33.701	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	TRP	0	-0.018	-0.012	37.187	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	PRO	0	0.007	0.007	39.503	0.003	0.003	0.000	0.000	0.000	0.000
197	A	196	GLN	0	0.035	0.021	42.424	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	SER	0	-0.085	-0.057	36.203	0.004	0.004	0.000	0.000	0.000	0.000
199	A	198	HIS	0	0.082	0.013	35.659	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.030	-0.005	32.572	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.952	0.977	36.506	0.014	0.014	0.000	0.000	0.000	0.000
202	A	201	HIS	0	-0.081	-0.052	38.711	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	HIS	1	0.861	0.931	38.055	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.070	0.044	34.439	0.000	0.000	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.091	-0.049	34.016	0.003	0.003	0.000	0.000	0.000	0.000
206	A	205	MET	0	0.014	0.009	30.748	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	CYS	0	-0.065	-0.009	30.460	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.894	0.949	25.003	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	208	HIS	0	0.000	-0.009	24.922	0.003	0.003	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.004	-0.002	25.802	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	PRO	0	0.028	-0.007	24.162	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.873	-0.929	25.633	0.103	0.103	0.000	0.000	0.000	0.000
213	A	212	GLY	0	-0.004	0.000	28.061	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.012	-0.002	29.631	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	214	LYS	1	0.837	0.917	29.324	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.009	-0.001	30.856	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.041	-0.042	32.348	0.001	0.001	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.028	0.031	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.029	-0.015	36.490	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ASN	0	0.017	-0.001	38.774	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.048	0.011	39.958	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.021	0.004	41.467	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	PHE	0	0.044	0.013	34.740	0.002	0.002	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.051	-0.031	37.557	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	ARG	1	0.860	0.919	33.999	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	225	TYR	0	-0.032	-0.025	34.025	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	226	HIS	0	0.013	0.008	32.993	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	GLN	0	-0.004	0.001	33.040	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.018	0.022	33.773	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	HIS	0	-0.018	-0.007	35.188	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.023	0.003	37.906	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.010	0.006	38.382	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.829	-0.894	38.980	0.040	0.040	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.019	-0.029	40.508	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	VAL	0	0.023	0.023	41.669	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	ASN	0	-0.004	0.000	42.664	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.048	-0.024	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.026	-0.007	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.781	-0.889	44.776	0.007	0.007	0.000	0.000	0.000	0.000
240	A	239	VAL	0	0.052	0.022	40.976	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.051	0.031	40.869	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	SER	0	-0.019	-0.010	40.323	0.002	0.002	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.029	-0.017	37.763	0.003	0.003	0.000	0.000	0.000	0.000
244	A	243	TYR	0	-0.001	-0.009	34.262	0.003	0.003	0.000	0.000	0.000	0.000
245	A	244	GLN	0	-0.009	0.006	35.449	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.060	-0.018	35.289	0.004	0.004	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.012	-0.013	32.456	0.005	0.005	0.000	0.000	0.000	0.000
248	A	247	GLN	0	0.008	-0.002	30.804	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	GLN	0	-0.045	-0.042	30.831	0.002	0.002	0.000	0.000	0.000	0.000
250	A	249	GLN	0	-0.003	0.012	31.168	0.009	0.009	0.000	0.000	0.000	0.000
251	A	250	PHE	0	-0.043	-0.018	29.442	0.007	0.007	0.000	0.000	0.000	0.000
252	A	251	GLY	0	-0.007	0.028	27.269	0.005	0.005	0.000	0.000	0.000	0.000
253	A	252	LEU	0	-0.041	-0.028	26.240	0.001	0.001	0.000	0.000	0.000	0.000
254	A	253	GLY	0	-0.005	-0.015	25.893	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.044	-0.008	26.866	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.052	-0.019	28.492	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.810	-0.948	23.533	-0.053	-0.053	0.000	0.000	0.000	0.000
258	A	257	VAL	0	-0.034	-0.012	25.857	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.924	0.972	22.693	0.119	0.119	0.000	0.000	0.000	0.000
260	A	259	HIS	0	-0.001	0.003	22.182	0.012	0.012	0.000	0.000	0.000	0.000
261	A	260	GLY	0	0.035	0.046	26.804	0.008	0.008	0.000	0.000	0.000	0.000
262	A	261	PHE	0	-0.011	-0.018	29.249	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	THR	0	0.019	0.010	32.843	0.006	0.006	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.840	-0.947	36.112	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.055	0.004	38.322	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.927	-0.944	35.100	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.009	0.010	36.039	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	ALA	0	0.034	0.004	38.440	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.002	-0.002	41.295	0.001	0.001	0.000	0.000	0.000	0.000
270	A	269	VAL	0	-0.025	-0.008	37.206	0.000	0.000	0.000	0.000	0.000	0.000
271	A	270	MET	0	-0.044	-0.008	40.476	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	ALA	0	-0.047	-0.019	42.497	0.001	0.001	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.053	-0.010	43.458	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.012	0.002	40.586	0.002	0.002	0.000	0.000	0.000	0.000

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